For BMRB entry 25485: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.448 -0.141 RESID 2 (Q): C 176.492 176.492 175.077 1.415 RESID 2 (Q): CA 56.749 56.749 56.152 0.597 RESID 2 (Q): CB 28.654 28.654 29.276 -0.622 RESID 3 (E): N 121.668 121.668 120.781 0.887 RESID 3 (E): HA 3.789 3.789 4.455 -0.666 RESID 3 (E): C 176.278 176.278 177.808 -1.530 RESID 3 (E): CA 57.059 57.059 57.444 -0.385 RESID 3 (E): CB 29.691 29.691 29.811 -0.120 RESID 3 (E): H 8.331 8.331 8.576 -0.245 RESID 4 (A): N 124.493 124.493 124.368 0.125 RESID 4 (A): HA 4.510 4.510 4.207 0.303 RESID 4 (A): C 178.428 178.428 179.881 -1.453 RESID 4 (A): CA 54.677 54.677 54.596 0.081 RESID 4 (A): CB 18.709 18.709 18.095 0.614 RESID 4 (A): H 8.131 8.131 8.688 -0.557 RESID 5 (G): N 108.204 108.204 105.674 2.530 RESID 5 (G): C 174.858 174.858 175.891 -1.033 RESID 5 (G): CA 47.661 47.661 45.935 1.726 RESID 5 (G): H 8.279 8.279 8.426 -0.147 RESID 6 (G): N 108.820 108.820 108.542 0.278 RESID 6 (G): C 174.189 174.189 174.691 -0.502 RESID 6 (G): CA 44.413 44.413 44.235 0.178 RESID 6 (G): H 8.246 8.246 7.777 0.469 RESID 7 (M): N 119.938 119.938 119.086 0.852 RESID 7 (M): HA 4.659 4.659 4.748 -0.089 RESID 7 (M): C 176.191 176.191 175.623 0.568 RESID 7 (M): CA 54.799 54.799 54.138 0.661 RESID 7 (M): CB 33.046 33.046 33.613 -0.567 RESID 7 (M): H 8.005 8.005 7.824 0.181 RESID 8 (S): N 118.919 118.919 116.024 2.895 RESID 8 (S): HA 4.239 4.239 4.614 -0.375 RESID 8 (S): C 174.949 174.949 175.479 -0.530 RESID 8 (S): CA 58.160 58.160 57.787 0.373 RESID 8 (S): CB 65.440 65.440 64.377 1.063 RESID 8 (S): H 8.731 8.731 8.324 0.407 RESID 9 (E): N 122.442 122.442 122.412 0.030 RESID 9 (E): HA 4.321 4.321 4.065 0.256 RESID 9 (E): C 178.604 178.604 178.262 0.342 RESID 9 (E): CA 59.467 59.467 59.502 -0.035 RESID 9 (E): CB 29.176 29.176 29.126 0.050 RESID 9 (E): H 8.901 8.901 8.915 -0.014 RESID 10 (L): N 120.568 120.568 115.437 5.131 RESID 10 (L): C 179.307 179.307 179.011 0.296 RESID 10 (L): CA 57.480 57.480 57.462 0.019 RESID 10 (L): CB 41.575 41.575 40.982 0.593 RESID 10 (L): H 8.020 8.020 7.957 0.063 RESID 11 (Q): N 119.930 119.930 119.408 0.522 RESID 11 (Q): HA 4.134 4.134 4.064 0.070 RESID 11 (Q): C 178.330 178.330 178.413 -0.083 RESID 11 (Q): CA 58.818 58.818 59.531 -0.713 RESID 11 (Q): CB 27.864 27.864 28.523 -0.659 RESID 11 (Q): H 7.811 7.811 7.826 -0.015 RESID 12 (W): N 121.031 121.031 120.183 0.848 RESID 12 (W): HA 4.414 4.414 4.430 -0.016 RESID 12 (W): C 178.874 178.874 178.409 0.465 RESID 12 (W): CA 60.507 60.507 60.497 0.010 RESID 12 (W): CB 29.387 29.387 29.586 -0.199 RESID 12 (W): H 8.205 8.205 7.742 0.463 RESID 13 (E): N 121.877 121.877 119.234 2.643 RESID 13 (E): C 179.425 179.425 178.835 0.590 RESID 13 (E): CA 60.037 60.037 59.590 0.447 RESID 13 (E): CB 28.922 28.922 29.611 -0.689 RESID 13 (E): H 8.434 8.434 8.309 0.125 RESID 14 (Q): N 120.449 120.449 119.253 1.196 RESID 14 (Q): HA 4.238 4.238 3.791 0.447 RESID 14 (Q): C 179.210 179.210 177.997 1.213 RESID 14 (Q): CA 58.882 58.882 58.782 0.100 RESID 14 (Q): CB 27.750 27.750 28.418 -0.668 RESID 14 (Q): H 8.124 8.124 8.396 -0.272 RESID 15 (A): N 123.114 123.114 120.435 2.679 RESID 15 (A): HA 4.390 4.390 4.166 0.224 RESID 15 (A): C 179.352 179.352 179.358 -0.006 RESID 15 (A): CA 54.965 54.965 55.088 -0.123 RESID 15 (A): CB 18.663 18.663 18.066 0.597 RESID 15 (A): H 8.344 8.344 7.682 0.662 RESID 16 (Q): N 117.718 117.718 117.741 -0.023 RESID 16 (Q): HA 3.782 3.782 4.058 -0.276 RESID 16 (Q): C 177.719 177.719 178.223 -0.504 RESID 16 (Q): CA 60.281 60.281 58.690 1.591 RESID 16 (Q): CB 28.536 28.536 28.627 -0.091 RESID 16 (Q): H 8.500 8.500 7.634 0.866 RESID 17 (D): N 120.040 120.040 120.449 -0.409 RESID 17 (D): HA 4.536 4.536 4.345 0.191 RESID 17 (D): C 177.630 177.630 178.731 -1.101 RESID 17 (D): CA 57.805 57.805 57.413 0.392 RESID 17 (D): CB 41.864 41.864 40.601 1.263 RESID 17 (D): H 7.871 7.871 7.506 0.365 RESID 18 (Y): N 122.465 122.465 119.171 3.294 RESID 18 (Y): HA 4.190 4.190 4.197 -0.007 RESID 18 (Y): C 178.439 178.439 177.846 0.593 RESID 18 (Y): CA 61.846 61.846 60.411 1.435 RESID 18 (Y): CB 39.940 39.940 38.345 1.595 RESID 18 (Y): H 8.244 8.244 8.277 -0.033 RESID 19 (L): N 117.635 117.635 119.040 -1.405 RESID 19 (L): HA 4.132 4.132 3.965 0.167 RESID 19 (L): C 180.940 180.940 178.395 2.545 RESID 19 (L): CA 57.505 57.505 56.638 0.867 RESID 19 (L): CB 40.598 40.598 41.358 -0.760 RESID 19 (L): H 8.713 8.713 7.628 1.085 RESID 20 (K): N 124.594 124.594 120.013 4.581 RESID 20 (K): HA 4.084 4.084 4.354 -0.270 RESID 20 (K): C 178.387 178.387 179.044 -0.657 RESID 20 (K): CA 59.805 59.805 58.902 0.903 RESID 20 (K): CB 32.456 32.456 32.255 0.201 RESID 20 (K): H 8.815 8.815 7.575 1.240 RESID 21 (R): N 117.535 117.535 116.844 0.691 RESID 21 (R): HA 3.719 3.719 3.964 -0.245 RESID 21 (R): C 178.498 178.498 178.820 -0.322 RESID 21 (R): CA 59.244 59.244 58.326 0.918 RESID 21 (R): CB 29.441 29.441 29.067 0.374 RESID 21 (R): H 7.810 7.810 7.492 0.318 RESID 22 (F): N 112.113 112.113 121.121 -9.008 RESID 22 (F): HA 4.911 4.911 4.040 0.871 RESID 22 (F): C 174.875 174.875 175.196 -0.321 RESID 22 (F): CA 57.475 57.475 61.721 -4.246 RESID 22 (F): CB 39.169 39.169 39.316 -0.147 RESID 22 (F): H 8.010 8.010 7.390 0.620 RESID 23 (Y): N 116.187 116.187 115.554 0.633 RESID 23 (Y): C 173.455 173.455 175.468 -2.013 RESID 23 (Y): CA 58.427 58.427 55.076 3.351 RESID 23 (Y): CB 39.529 39.529 36.538 2.991 RESID 23 (Y): H 7.680 7.680 7.739 -0.059 RESID 24 (L): N 115.570 115.570 118.206 -2.636 RESID 24 (L): HA 4.150 4.150 3.565 0.585 RESID 24 (L): C 176.661 176.661 175.642 1.019 RESID 24 (L): CA 56.152 56.152 57.488 -1.336 RESID 24 (L): CB 36.863 36.863 40.733 -3.870 RESID 24 (L): H 7.238 7.238 7.827 -0.589 RESID 25 (Y): N 119.901 119.901 119.402 0.499 RESID 25 (Y): HA 4.359 4.359 4.749 -0.390 RESID 25 (Y): C 173.784 173.784 173.675 0.109 RESID 25 (Y): CA 58.247 58.247 57.051 1.196 RESID 25 (Y): CB 39.079 39.079 40.265 -1.186 RESID 25 (Y): H 7.845 7.845 8.242 -0.397 RESID 26 (D): N 129.338 129.338 127.899 1.439 RESID 26 (D): HA 4.451 4.451 4.995 -0.544 RESID 26 (D): C 175.282 175.282 175.813 -0.531 RESID 26 (D): CA 52.433 52.433 54.338 -1.905 RESID 26 (D): CB 41.249 41.249 40.766 0.483 RESID 26 (D): H 8.108 8.108 8.676 -0.568 RESID 27 (S): C 175.204 175.204 176.133 -0.929 RESID 27 (S): CA 59.424 59.424 60.530 -1.106 RESID 27 (S): CB 63.535 63.535 63.851 -0.316 RESID 28 (E): N 122.058 122.058 122.417 -0.359 RESID 28 (E): HA 4.325 4.325 4.186 0.139 RESID 28 (E): C 177.073 177.073 177.148 -0.075 RESID 28 (E): CA 57.212 57.212 59.013 -1.801 RESID 28 (E): CB 29.570 29.570 29.148 0.422 RESID 28 (E): H 8.255 8.255 8.798 -0.543 RESID 29 (T): N 114.161 114.161 107.566 6.595 RESID 29 (T): HA 4.260 4.260 4.370 -0.110 RESID 29 (T): C 174.591 174.591 173.794 0.797 RESID 29 (T): CA 61.976 61.976 61.354 0.622 RESID 29 (T): CB 69.385 69.385 68.387 0.998 RESID 29 (T): H 7.498 7.498 7.880 -0.382 RESID 30 (K): HA 4.218 4.218 4.269 -0.051 RESID 30 (K): H 8.218 8.218 7.578 0.640 RESID 31 (N): HA 4.424 4.424 4.696 -0.272 RESID 31 (N): CB 39.133 39.133 40.527 -1.394 RESID 32 (A): N 126.484 126.484 122.873 3.611 RESID 32 (A): HA 4.296 4.296 4.181 0.115 RESID 32 (A): C 178.012 178.012 178.502 -0.490 RESID 32 (A): CA 53.760 53.760 54.956 -1.196 RESID 32 (A): CB 18.770 18.770 18.844 -0.074 RESID 32 (A): H 8.411 8.411 8.663 -0.252 RESID 33 (N): N 116.885 116.885 115.589 1.296 RESID 33 (N): HA 4.698 4.698 4.629 0.069 RESID 33 (N): C 176.240 176.240 177.024 -0.784 RESID 33 (N): CA 54.187 54.187 55.443 -1.256 RESID 33 (N): CB 38.585 38.585 38.195 0.390 RESID 33 (N): H 8.309 8.309 8.621 -0.312 RESID 34 (S): N 116.836 116.836 116.506 0.330 RESID 34 (S): HA 4.544 4.544 4.252 0.292 RESID 34 (S): C 175.253 175.253 175.863 -0.610 RESID 34 (S): CA 59.583 59.583 61.123 -1.540 RESID 34 (S): CB 63.919 63.919 62.740 1.179 RESID 34 (S): H 8.115 8.115 8.364 -0.249 RESID 35 (L): N 125.355 125.355 123.568 1.787 RESID 35 (L): HA 3.576 3.576 4.060 -0.484 RESID 35 (L): C 177.973 177.973 177.748 0.225 RESID 35 (L): CA 58.497 58.497 58.177 0.320 RESID 35 (L): CB 40.692 40.692 41.793 -1.101 RESID 35 (L): H 8.312 8.312 7.796 0.516 RESID 36 (E): N 119.201 119.201 118.705 0.496 RESID 36 (E): HA 3.914 3.914 3.911 0.003 RESID 36 (E): C 178.141 178.141 178.874 -0.733 RESID 36 (E): CA 59.659 59.659 59.580 0.079 RESID 36 (E): CB 29.313 29.313 29.035 0.278 RESID 36 (E): H 8.225 8.225 7.957 0.268 RESID 37 (A): N 120.746 120.746 121.807 -1.061 RESID 37 (A): HA 4.079 4.079 4.128 -0.049 RESID 37 (A): C 181.485 181.485 179.728 1.757 RESID 37 (A): CA 55.459 55.459 54.819 0.640 RESID 37 (A): CB 18.167 18.167 18.373 -0.206 RESID 37 (A): H 7.917 7.917 7.740 0.177 RESID 38 (K): N 119.326 119.326 120.388 -1.062 RESID 38 (K): HA 4.331 4.331 4.503 -0.172 RESID 38 (K): C 177.946 177.946 178.987 -1.041 RESID 38 (K): CA 57.704 57.704 58.495 -0.791 RESID 38 (K): CB 31.800 31.800 32.395 -0.595 RESID 38 (K): H 8.216 8.216 8.044 0.172 RESID 39 (L): N 122.736 122.736 119.458 3.278 RESID 39 (L): HA 3.941 3.941 4.053 -0.112 RESID 39 (L): C 178.819 178.819 178.897 -0.078 RESID 39 (L): CA 58.081 58.081 58.120 -0.039 RESID 39 (L): CB 40.628 40.628 41.400 -0.772 RESID 39 (L): H 8.666 8.666 8.655 0.011 RESID 40 (K): N 118.411 118.411 120.706 -2.295 RESID 40 (K): HA 4.638 4.638 4.311 0.327 RESID 40 (K): C 179.329 179.329 179.257 0.072 RESID 40 (K): CA 60.133 60.133 59.934 0.199 RESID 40 (K): CB 31.785 31.785 32.547 -0.762 RESID 40 (K): H 8.227 8.227 8.197 0.030 RESID 41 (E): N 121.329 121.329 118.168 3.161 RESID 41 (E): HA 4.093 4.093 4.118 -0.025 RESID 41 (E): C 178.989 178.989 179.174 -0.185 RESID 41 (E): CA 59.760 59.760 58.892 0.867 RESID 41 (E): CB 29.836 29.836 29.293 0.543 RESID 41 (E): H 7.718 7.718 7.846 -0.128 RESID 42 (M): N 123.817 123.817 121.419 2.398 RESID 42 (M): HA 4.107 4.107 4.406 -0.299 RESID 42 (M): C 177.719 177.719 178.212 -0.493 RESID 42 (M): CA 59.912 59.912 58.378 1.534 RESID 42 (M): CB 30.506 30.506 32.768 -2.262 RESID 42 (M): H 7.657 7.657 8.095 -0.438 RESID 43 (Q): N 119.998 119.998 118.754 1.244 RESID 43 (Q): HA 3.805 3.805 3.976 -0.171 RESID 43 (Q): C 177.604 177.604 178.729 -1.125 RESID 43 (Q): CA 59.965 59.965 59.332 0.633 RESID 43 (Q): CB 26.555 26.555 28.459 -1.904 RESID 43 (Q): H 8.910 8.910 8.640 0.270 RESID 44 (K): N 119.165 119.165 118.317 0.848 RESID 44 (K): HA 4.055 4.055 4.209 -0.154 RESID 44 (K): C 179.991 179.991 178.753 1.238 RESID 44 (K): CA 59.561 59.561 58.209 1.352 RESID 44 (K): CB 32.298 32.298 32.229 0.069 RESID 44 (K): H 8.507 8.507 7.735 0.772 RESID 45 (F): N 123.602 123.602 120.178 3.424 RESID 45 (F): HA 3.901 3.901 4.316 -0.415 RESID 45 (F): C 177.606 177.606 176.515 1.091 RESID 45 (F): CA 63.034 63.034 60.565 2.469 RESID 45 (F): CB 39.866 39.866 39.182 0.684 RESID 45 (F): H 8.445 8.445 7.571 0.874 RESID 46 (F): N 112.715 112.715 115.796 -3.081 RESID 46 (F): HA 4.597 4.597 4.435 0.162 RESID 46 (F): C 175.285 175.285 176.711 -1.426 RESID 46 (F): CA 60.675 60.675 60.220 0.455 RESID 46 (F): CB 39.459 39.459 40.268 -0.809 RESID 46 (F): H 8.272 8.272 8.010 0.262 RESID 47 (G): N 110.438 110.438 106.494 3.944 RESID 47 (G): C 174.935 174.935 174.435 0.500 RESID 47 (G): CA 47.011 47.011 45.233 1.778 RESID 47 (G): H 7.926 7.926 8.018 -0.092 RESID 48 (L): N 121.830 121.830 119.452 2.378 RESID 48 (L): HA 4.924 4.924 4.655 0.269 RESID 48 (L): C 174.009 174.009 176.024 -2.015 RESID 48 (L): CA 51.835 51.835 53.620 -1.785 RESID 48 (L): CB 41.463 41.463 40.822 0.641 RESID 48 (L): H 8.762 8.762 7.599 1.163 RESID 49 (P): HA 4.238 4.238 4.372 -0.134 RESID 49 (P): C 176.874 176.874 176.874 0.000 RESID 49 (P): CA 63.518 63.518 63.917 -0.399 RESID 49 (P): CB 31.079 31.079 31.872 -0.793 RESID 50 (I): N 126.859 126.859 118.352 8.507 RESID 50 (I): HA 4.101 4.101 4.018 0.083 RESID 50 (I): C 176.540 176.540 175.395 1.145 RESID 50 (I): CA 60.956 60.956 62.077 -1.121 RESID 50 (I): CB 36.393 36.393 37.333 -0.940 RESID 50 (I): H 8.548 8.548 7.831 0.717 RESID 51 (T): N 116.443 116.443 119.001 -2.558 RESID 51 (T): HA 4.584 4.584 4.583 0.001 RESID 51 (T): C 176.672 176.672 175.250 1.422 RESID 51 (T): CA 60.979 60.979 60.050 0.929 RESID 51 (T): CB 71.505 71.505 70.398 1.107 RESID 51 (T): H 8.001 8.001 7.629 0.372 RESID 52 (G): N 112.719 112.719 110.390 2.329 RESID 52 (G): C 170.609 170.609 173.900 -3.291 RESID 52 (G): CA 46.746 46.746 46.255 0.491 RESID 52 (G): H 9.499 9.499 9.131 0.368 RESID 53 (M): N 116.621 116.621 117.411 -0.790 RESID 53 (M): HA 4.023 4.023 4.670 -0.647 RESID 53 (M): C 174.695 174.695 174.304 0.391 RESID 53 (M): CA 53.460 53.460 53.555 -0.095 RESID 53 (M): CB 35.408 35.408 36.289 -0.881 RESID 53 (M): H 7.993 7.993 7.366 0.627 RESID 54 (L): N 122.679 122.679 121.694 0.985 RESID 54 (L): HA 3.751 3.751 4.272 -0.521 RESID 54 (L): C 174.784 174.784 173.941 0.843 RESID 54 (L): CA 55.301 55.301 55.234 0.067 RESID 54 (L): CB 42.010 42.010 43.131 -1.121 RESID 54 (L): H 7.940 7.940 8.406 -0.466 RESID 55 (N): N 115.797 115.797 120.762 -4.965 RESID 55 (N): HA 4.749 4.749 4.549 0.200 RESID 55 (N): C 175.459 175.459 174.853 0.606 RESID 55 (N): CA 51.843 51.843 54.053 -2.210 RESID 55 (N): CB 40.357 40.357 38.799 1.558 RESID 55 (N): H 6.543 6.543 8.473 -1.930 RESID 56 (S): N 121.507 121.507 115.783 5.724 RESID 56 (S): HA 4.638 4.638 4.398 0.240 RESID 56 (S): C 175.727 175.727 175.623 0.104 RESID 56 (S): CA 57.932 57.932 60.303 -2.371 RESID 56 (S): CB 63.786 63.786 63.571 0.215 RESID 56 (S): H 8.213 8.213 8.018 0.195 RESID 57 (R): N 122.951 122.951 120.344 2.607 RESID 57 (R): HA 4.201 4.201 4.563 -0.362 RESID 57 (R): C 178.560 178.560 178.055 0.505 RESID 57 (R): CA 58.432 58.432 58.466 -0.034 RESID 57 (R): CB 29.105 29.105 29.672 -0.567 RESID 57 (R): H 7.895 7.895 8.347 -0.452 RESID 58 (V): N 118.778 118.778 120.032 -1.254 RESID 58 (V): HA 3.331 3.331 3.502 -0.171 RESID 58 (V): C 177.370 177.370 177.458 -0.088 RESID 58 (V): CA 66.382 66.382 66.543 -0.161 RESID 58 (V): CB 32.209 32.209 31.457 0.751 RESID 58 (V): H 7.583 7.583 7.860 -0.277 RESID 59 (I): N 119.159 119.159 117.227 1.932 RESID 59 (I): HA 3.413 3.413 3.610 -0.197 RESID 59 (I): C 177.067 177.067 177.737 -0.670 RESID 59 (I): CA 63.633 63.633 63.087 0.546 RESID 59 (I): CB 36.696 36.696 36.822 -0.126 RESID 59 (I): H 7.323 7.323 7.871 -0.548 RESID 60 (E): N 119.367 119.367 120.002 -0.635 RESID 60 (E): HA 3.738 3.738 3.886 -0.148 RESID 60 (E): C 179.978 179.978 179.127 0.851 RESID 60 (E): CA 59.258 59.258 59.956 -0.698 RESID 60 (E): CB 29.388 29.388 29.550 -0.162 RESID 60 (E): H 7.879 7.879 7.375 0.504 RESID 61 (I): N 118.816 118.816 115.760 3.056 RESID 61 (I): HA 3.439 3.439 3.816 -0.377 RESID 61 (I): C 179.033 179.033 176.594 2.439 RESID 61 (I): CA 64.838 64.838 64.351 0.487 RESID 61 (I): CB 36.899 36.899 37.862 -0.964 RESID 61 (I): H 7.246 7.246 7.493 -0.247 RESID 62 (M): N 119.986 119.986 115.613 4.373 RESID 62 (M): HA 3.444 3.444 4.011 -0.567 RESID 62 (M): C 176.185 176.185 177.427 -1.242 RESID 62 (M): CA 59.014 59.014 57.192 1.822 RESID 62 (M): CB 31.250 31.250 32.047 -0.797 RESID 62 (M): H 7.835 7.835 7.301 0.534 RESID 63 (Q): N 116.163 116.163 114.971 1.192 RESID 63 (Q): HA 4.278 4.278 4.152 0.126 RESID 63 (Q): C 176.727 176.727 176.661 0.066 RESID 63 (Q): CA 56.138 56.138 56.246 -0.108 RESID 63 (Q): CB 29.066 29.066 29.416 -0.350 RESID 63 (Q): H 7.454 7.454 7.368 0.086 RESID 64 (K): N 121.430 121.430 121.914 -0.484 RESID 64 (K): HA 4.543 4.543 4.509 0.034 RESID 64 (K): C 174.724 174.724 175.011 -0.287 RESID 64 (K): CA 55.517 55.517 54.437 1.080 RESID 64 (K): CB 31.597 31.597 32.358 -0.760 RESID 64 (K): H 7.483 7.483 7.601 -0.118 RESID 65 (P): HA 2.436 2.436 4.516 -2.080 RESID 65 (P): C 176.158 176.158 176.172 -0.014 RESID 65 (P): CA 62.888 62.888 62.813 0.075 RESID 65 (P): CB 31.833 31.833 32.608 -0.775 RESID 66 (R): N 112.697 112.697 119.386 -6.689 RESID 66 (R): HA 4.408 4.408 4.650 -0.242 RESID 66 (R): C 174.478 174.478 174.497 -0.019 RESID 66 (R): CA 54.636 54.636 56.677 -2.041 RESID 66 (R): CB 34.673 34.673 31.395 3.278 RESID 66 (R): H 8.146 8.146 8.653 -0.507 RESID 67 (C): N 121.740 121.740 117.192 4.548 RESID 67 (C): HA 4.440 4.440 4.650 -0.210 RESID 67 (C): C 175.659 175.659 175.308 0.351 RESID 67 (C): CA 59.195 59.195 57.630 1.565 RESID 67 (C): CB 30.206 30.206 31.196 -0.990 RESID 67 (C): H 7.757 7.757 8.228 -0.471 RESID 68 (G): N 116.217 116.217 112.221 3.996 RESID 68 (G): C 172.210 172.210 172.928 -0.718 RESID 68 (G): CA 46.559 46.559 44.728 1.831 RESID 68 (G): H 9.704 9.704 9.208 0.496 RESID 69 (V): N 126.372 126.372 119.711 6.661 RESID 69 (V): HA 3.831 3.831 4.337 -0.506 RESID 69 (V): C 173.538 173.538 173.983 -0.445 RESID 69 (V): CA 61.368 61.368 58.094 3.274 RESID 69 (V): CB 32.523 32.523 31.722 0.801 RESID 69 (V): H 9.113 9.113 7.454 1.659 RESID 70 (P): HA 4.950 4.950 4.662 0.288 RESID 70 (P): C 175.019 175.019 176.430 -1.411 RESID 70 (P): CA 63.348 63.348 62.578 0.770 RESID 70 (P): CB 32.358 32.358 33.128 -0.770 RESID 71 (D): N 118.986 118.986 118.727 0.259 RESID 71 (D): HA 4.433 4.433 4.894 -0.461 RESID 71 (D): C 175.166 175.166 175.764 -0.598 RESID 71 (D): CA 55.368 55.368 53.644 1.724 RESID 71 (D): CB 39.864 39.864 42.620 -2.756 RESID 71 (D): H 8.054 8.054 8.287 -0.233 RESID 72 (V): N 112.953 112.953 116.561 -3.608 RESID 72 (V): HA 4.296 4.296 4.456 -0.160 RESID 72 (V): C 174.330 174.330 174.487 -0.157 RESID 72 (V): CA 59.645 59.645 61.048 -1.403 RESID 72 (V): CB 33.872 33.872 33.817 0.055 RESID 72 (V): H 6.430 6.430 7.764 -1.334 RESID 73 (A): N 125.869 125.869 130.108 -4.239 RESID 73 (A): HA 4.305 4.305 4.751 -0.446 RESID 73 (A): C 177.382 177.382 176.472 0.910 RESID 73 (A): CA 52.049 52.049 51.671 0.378 RESID 73 (A): CB 19.951 19.951 21.231 -1.280 RESID 73 (A): H 8.177 8.177 8.123 0.054 RESID 74 (E): N 120.724 120.724 119.673 1.051 RESID 74 (E): HA 4.103 4.103 4.465 -0.362 RESID 74 (E): C 176.246 176.246 174.964 1.282 RESID 74 (E): CA 56.792 56.792 56.504 0.288 RESID 74 (E): CB 29.785 29.785 31.380 -1.595 RESID 74 (E): H 8.381 8.381 8.540 -0.159 RESID 75 (Y): N 121.473 121.473 122.698 -1.225 RESID 75 (Y): HA 4.445 4.445 4.146 0.299 RESID 75 (Y): C 175.633 175.633 174.605 1.028 RESID 75 (Y): CA 58.327 58.327 59.454 -1.127 RESID 75 (Y): CB 38.413 38.413 38.528 -0.115 RESID 75 (Y): H 8.065 8.065 8.802 -0.737 RESID 76 (S): N 117.860 117.860 116.289 1.571 RESID 76 (S): HA 3.886 3.886 4.174 -0.288 RESID 76 (S): C 173.859 173.859 174.646 -0.787 RESID 76 (S): CA 58.250 58.250 58.695 -0.445 RESID 76 (S): CB 64.117 64.117 63.201 0.916 RESID 76 (S): H 7.748 7.748 8.112 -0.364 RESID 77 (L): N 123.789 123.789 118.776 5.013 RESID 77 (L): HA 4.146 4.146 3.334 0.812 RESID 77 (L): C 176.451 176.451 175.887 0.564 RESID 77 (L): CA 55.464 55.464 56.636 -1.172 RESID 77 (L): CB 41.957 41.957 40.485 1.472 RESID 77 (L): H 7.979 7.979 8.180 -0.201 RESID 78 (F): N 119.275 119.275 113.771 5.504 RESID 78 (F): HA 4.876 4.876 4.193 0.683 RESID 78 (F): C 173.844 173.844 173.688 0.156 RESID 78 (F): CA 55.372 55.372 56.891 -1.519 RESID 78 (F): CB 39.164 39.164 36.334 2.830 RESID 78 (F): H 7.827 7.827 7.960 -0.133 RESID 79 (P): HA 4.356 4.356 4.227 0.129 RESID 79 (P): C 176.433 176.433 176.333 0.100 RESID 79 (P): CA 63.850 63.850 62.275 1.575 RESID 79 (P): CB 31.692 31.692 32.427 -0.735 RESID 80 (N): N 118.057 118.057 119.026 -0.969 RESID 80 (N): HA 4.647 4.647 4.688 -0.041 RESID 80 (N): C 174.305 174.305 174.823 -0.518 RESID 80 (N): CA 52.860 52.860 53.443 -0.583 RESID 80 (N): CB 39.583 39.583 38.768 0.815 RESID 80 (N): H 8.068 8.068 8.439 -0.371 RESID 81 (S): HA 4.565 4.565 4.273 0.292 RESID 81 (S): CA 56.800 56.800 58.617 -1.817 RESID 81 (S): CB 63.128 63.128 63.886 -0.758 RESID 82 (P): HA 4.461 4.461 4.272 0.189 RESID 82 (P): C 174.589 174.589 176.297 -1.708 RESID 82 (P): CA 63.646 63.646 64.513 -0.867 RESID 82 (P): CB 31.254 31.254 32.408 -1.154 RESID 83 (K): N 114.578 114.578 119.297 -4.719 RESID 83 (K): HA 4.153 4.153 4.215 -0.062 RESID 83 (K): C 175.308 175.308 176.737 -1.429 RESID 83 (K): CA 54.407 54.407 55.870 -1.463 RESID 83 (K): CB 34.418 34.418 33.485 0.933 RESID 83 (K): H 7.356 7.356 7.618 -0.262 RESID 84 (W): N 122.455 122.455 120.240 2.215 RESID 84 (W): HA 4.020 4.020 4.586 -0.566 RESID 84 (W): C 177.636 177.636 177.407 0.229 RESID 84 (W): CA 57.471 57.471 58.334 -0.863 RESID 84 (W): CB 30.318 30.318 29.428 0.890 RESID 84 (W): H 8.050 8.050 8.165 -0.115 RESID 85 (T): N 113.501 113.501 116.949 -3.448 RESID 85 (T): HA 4.573 4.573 4.439 0.134 RESID 85 (T): C 174.757 174.757 174.403 0.354 RESID 85 (T): CA 62.130 62.130 61.788 0.342 RESID 85 (T): CB 69.107 69.107 69.896 -0.789 RESID 85 (T): H 8.861 8.861 8.733 0.128 RESID 86 (S): N 117.270 117.270 117.260 0.010 RESID 86 (S): HA 4.741 4.741 4.627 0.114 RESID 86 (S): C 173.457 173.457 174.741 -1.284 RESID 86 (S): CA 56.739 56.739 58.995 -2.256 RESID 86 (S): CB 64.717 64.717 64.204 0.513 RESID 86 (S): H 7.743 7.743 8.376 -0.633 RESID 87 (K): N 120.329 120.329 119.540 0.789 RESID 87 (K): HA 4.229 4.229 4.466 -0.237 RESID 87 (K): CA 57.592 57.592 56.119 1.473 RESID 87 (K): CB 32.123 32.123 33.085 -0.962 RESID 87 (K): H 8.285 8.285 8.455 -0.170 RESID 88 (V): N 117.531 117.531 117.224 0.307 RESID 88 (V): HA 4.655 4.655 4.590 0.065 RESID 88 (V): C 174.868 174.868 174.094 0.774 RESID 88 (V): CA 60.095 60.095 60.715 -0.620 RESID 88 (V): CB 33.695 33.695 34.900 -1.204 RESID 88 (V): H 7.428 7.428 7.220 0.208 RESID 89 (V): N 131.452 131.452 125.559 5.893 RESID 89 (V): HA 4.159 4.159 4.040 0.119 RESID 89 (V): C 175.758 175.758 174.635 1.123 RESID 89 (V): CA 60.721 60.721 60.402 0.319 RESID 89 (V): CB 34.173 34.173 34.042 0.131 RESID 89 (V): H 8.603 8.603 8.234 0.369 RESID 90 (T): N 118.206 118.206 115.346 2.860 RESID 90 (T): HA 5.649 5.649 5.308 0.341 RESID 90 (T): C 174.579 174.579 173.843 0.736 RESID 90 (T): CA 58.959 58.959 59.493 -0.534 RESID 90 (T): CB 72.288 72.288 72.562 -0.274 RESID 90 (T): H 9.021 9.021 7.945 1.076 RESID 91 (Y): N 118.117 118.117 116.136 1.981 RESID 91 (Y): HA 5.698 5.698 5.692 0.006 RESID 91 (Y): C 171.233 171.233 172.817 -1.584 RESID 91 (Y): CA 55.432 55.432 55.869 -0.437 RESID 91 (Y): CB 42.260 42.260 41.311 0.949 RESID 91 (Y): H 8.555 8.555 8.256 0.299 RESID 92 (R): N 120.252 120.252 120.013 0.239 RESID 92 (R): HA 4.697 4.697 4.610 0.087 RESID 92 (R): C 173.932 173.932 174.398 -0.466 RESID 92 (R): CA 54.841 54.841 54.572 0.269 RESID 92 (R): CB 34.686 34.686 34.556 0.130 RESID 92 (R): H 8.520 8.520 9.074 -0.554 RESID 93 (I): N 128.305 128.305 127.038 1.267 RESID 93 (I): HA 4.632 4.632 4.432 0.200 RESID 93 (I): C 175.468 175.468 176.501 -1.033 RESID 93 (I): CA 61.228 61.228 60.369 0.859 RESID 93 (I): CB 37.225 37.225 36.727 0.498 RESID 93 (I): H 8.886 8.886 8.745 0.141 RESID 94 (V): N 126.647 126.647 128.418 -1.771 RESID 94 (V): HA 3.996 3.996 4.092 -0.096 RESID 94 (V): C 175.670 175.670 176.314 -0.644 RESID 94 (V): CA 63.414 63.414 64.718 -1.304 RESID 94 (V): CB 33.019 33.019 32.536 0.483 RESID 94 (V): H 9.517 9.517 8.871 0.646 RESID 95 (S): N 113.398 113.398 112.716 0.682 RESID 95 (S): HA 4.701 4.701 4.758 -0.057 RESID 95 (S): C 170.684 170.684 172.752 -2.068 RESID 95 (S): CA 56.945 56.945 57.625 -0.680 RESID 95 (S): CB 65.276 65.276 65.002 0.274 RESID 95 (S): H 7.463 7.463 7.639 -0.176 RESID 96 (Y): N 116.512 116.512 119.115 -2.603 RESID 96 (Y): HA 4.264 4.264 4.678 -0.413 RESID 96 (Y): C 174.856 174.856 174.506 0.350 RESID 96 (Y): CA 58.637 58.637 56.407 2.230 RESID 96 (Y): CB 41.163 41.163 39.660 1.502 RESID 96 (Y): H 8.240 8.240 8.277 -0.037 RESID 97 (T): CA 57.798 57.798 60.891 -3.093 RESID 97 (T): CB 67.420 67.420 69.663 -2.243 RESID 98 (R): N 128.156 128.156 123.502 4.654 RESID 98 (R): HA 4.325 4.325 4.168 0.157 RESID 98 (R): C 177.625 177.625 176.449 1.176 RESID 98 (R): CA 57.214 57.214 58.572 -1.358 RESID 98 (R): CB 29.480 29.480 29.940 -0.460 RESID 98 (R): H 8.914 8.914 8.511 0.403 RESID 99 (D): N 120.592 120.592 117.581 3.011 RESID 99 (D): HA 4.381 4.381 4.672 -0.291 RESID 99 (D): C 175.679 175.679 175.534 0.145 RESID 99 (D): CA 56.436 56.436 54.273 2.163 RESID 99 (D): CB 42.370 42.370 41.496 0.874 RESID 99 (D): H 8.708 8.708 8.261 0.447 RESID 100 (L): N 116.829 116.829 118.637 -1.808 RESID 100 (L): HA 4.956 4.956 4.731 0.225 RESID 100 (L): C 173.335 173.335 174.042 -0.707 RESID 100 (L): CA 51.037 51.037 52.089 -1.052 RESID 100 (L): CB 46.267 46.267 44.495 1.772 RESID 100 (L): H 6.916 6.916 7.191 -0.275 RESID 102 (H): HA 4.175 4.175 4.183 -0.008 RESID 102 (H): C 177.649 177.649 177.564 0.085 RESID 102 (H): CA 58.673 58.673 59.229 -0.556 RESID 102 (H): CB 28.434 28.434 30.162 -1.728 RESID 103 (I): N 115.170 115.170 118.375 -3.205 RESID 103 (I): HA 4.173 4.173 3.853 0.320 RESID 103 (I): C 177.214 177.214 177.216 -0.002 RESID 103 (I): CA 63.165 63.165 64.184 -1.019 RESID 103 (I): CB 37.765 37.765 38.011 -0.246 RESID 103 (I): H 8.234 8.234 8.197 0.037 RESID 104 (T): N 119.374 119.374 117.459 1.915 RESID 104 (T): HA 4.045 4.045 4.042 0.003 RESID 104 (T): C 175.612 175.612 176.715 -1.103 RESID 104 (T): CA 66.568 66.568 66.834 -0.266 RESID 104 (T): CB 68.077 68.077 68.567 -0.490 RESID 104 (T): H 6.947 6.947 7.698 -0.751 RESID 105 (V): N 123.263 123.263 120.729 2.534 RESID 105 (V): HA 3.438 3.438 3.175 0.263 RESID 105 (V): C 177.322 177.322 177.460 -0.138 RESID 105 (V): CA 67.947 67.947 66.030 1.917 RESID 105 (V): CB 31.269 31.269 30.890 0.379 RESID 105 (V): H 7.407 7.407 8.148 -0.741 RESID 106 (D): N 119.972 119.972 119.447 0.525 RESID 106 (D): HA 4.322 4.322 4.503 -0.181 RESID 106 (D): C 179.747 179.747 178.552 1.195 RESID 106 (D): CA 58.235 58.235 57.349 0.886 RESID 106 (D): CB 40.362 40.362 40.958 -0.596 RESID 106 (D): H 8.627 8.627 8.046 0.581 RESID 107 (R): N 121.033 121.033 118.658 2.375 RESID 107 (R): HA 4.178 4.178 4.115 0.063 RESID 107 (R): C 179.485 179.485 178.526 0.959 RESID 107 (R): CA 59.580 59.580 58.982 0.598 RESID 107 (R): CB 30.208 30.208 29.736 0.472 RESID 107 (R): H 8.356 8.356 7.925 0.431 RESID 108 (L): N 121.463 121.463 120.991 0.472 RESID 108 (L): HA 4.305 4.305 4.182 0.123 RESID 108 (L): C 178.852 178.852 178.959 -0.107 RESID 108 (L): CA 57.882 57.882 57.647 0.235 RESID 108 (L): CB 41.315 41.315 41.284 0.031 RESID 108 (L): H 8.790 8.790 7.911 0.879 RESID 109 (V): N 120.233 120.233 117.143 3.090 RESID 109 (V): HA 3.400 3.400 3.732 -0.332 RESID 109 (V): C 177.019 177.019 177.701 -0.682 RESID 109 (V): CA 68.046 68.046 66.284 1.762 RESID 109 (V): CB 31.189 31.189 30.543 0.646 RESID 109 (V): H 8.787 8.787 7.871 0.916 RESID 110 (S): N 112.862 112.862 115.946 -3.084 RESID 110 (S): HA 4.300 4.300 3.874 0.426 RESID 110 (S): C 176.770 176.770 176.692 0.078 RESID 110 (S): CA 61.744 61.744 61.570 0.174 RESID 110 (S): CB 62.742 62.742 62.667 0.075 RESID 110 (S): H 7.605 7.605 7.798 -0.193 RESID 111 (K): N 122.319 122.319 122.006 0.313 RESID 111 (K): HA 4.061 4.061 4.004 0.057 RESID 111 (K): C 178.309 178.309 178.271 0.038 RESID 111 (K): CA 59.814 59.814 59.173 0.641 RESID 111 (K): CB 32.509 32.509 32.504 0.005 RESID 111 (K): H 8.156 8.156 7.870 0.286 RESID 112 (A): N 124.147 124.147 120.489 3.658 RESID 112 (A): HA 4.099 4.099 4.271 -0.172 RESID 112 (A): C 179.445 179.445 178.748 0.697 RESID 112 (A): CA 55.226 55.226 53.919 1.307 RESID 112 (A): CB 19.974 19.974 19.306 0.668 RESID 112 (A): H 8.278 8.278 7.362 0.916 RESID 113 (L): N 116.195 116.195 120.223 -4.028 RESID 113 (L): HA 3.751 3.751 4.037 -0.286 RESID 113 (L): C 179.537 179.537 177.860 1.677 RESID 113 (L): CA 57.744 57.744 57.989 -0.245 RESID 113 (L): CB 40.555 40.555 41.925 -1.370 RESID 113 (L): H 8.021 8.021 8.528 -0.507 RESID 114 (N): N 116.570 116.570 117.352 -0.782 RESID 114 (N): HA 4.546 4.546 3.971 0.575 RESID 114 (N): C 177.136 177.136 176.987 0.149 RESID 114 (N): CA 55.764 55.764 55.776 -0.012 RESID 114 (N): CB 38.623 38.623 38.091 0.532 RESID 114 (N): H 8.212 8.212 8.038 0.174 RESID 115 (M): N 122.055 122.055 119.348 2.707 RESID 115 (M): HA 4.010 4.010 3.932 0.078 RESID 115 (M): C 177.681 177.681 177.786 -0.105 RESID 115 (M): CA 59.445 59.445 59.399 0.046 RESID 115 (M): CB 31.616 31.616 32.200 -0.584 RESID 115 (M): H 7.937 7.937 7.619 0.318 RESID 116 (W): N 117.115 117.115 117.964 -0.849 RESID 116 (W): HA 4.518 4.518 4.292 0.226 RESID 116 (W): C 179.054 179.054 179.254 -0.200 RESID 116 (W): CA 59.511 59.511 59.182 0.329 RESID 116 (W): CB 30.873 30.873 29.495 1.378 RESID 116 (W): H 6.783 6.783 7.278 -0.495 RESID 117 (G): N 104.511 104.511 107.118 -2.607 RESID 117 (G): C 175.035 175.035 176.219 -1.184 RESID 117 (G): CA 46.997 46.997 46.949 0.048 RESID 117 (G): H 9.302 9.302 7.571 1.731 RESID 118 (K): N 118.580 118.580 119.672 -1.092 RESID 118 (K): HA 4.207 4.207 4.124 0.083 RESID 118 (K): C 177.235 177.235 177.579 -0.344 RESID 118 (K): CA 57.891 57.891 56.918 0.973 RESID 118 (K): CB 31.905 31.905 31.559 0.346 RESID 118 (K): H 7.940 7.940 7.838 0.102 RESID 119 (E): N 113.749 113.749 116.998 -3.249 RESID 119 (E): HA 4.838 4.838 4.428 0.410 RESID 119 (E): C 178.024 178.024 175.811 2.213 RESID 119 (E): CA 55.275 55.275 56.003 -0.728 RESID 119 (E): CB 30.686 30.686 29.839 0.847 RESID 119 (E): H 7.763 7.763 7.583 0.180 RESID 120 (I): N 111.144 111.144 113.019 -1.875 RESID 120 (I): HA 5.371 5.371 4.746 0.625 RESID 120 (I): C 174.033 174.033 173.509 0.524 RESID 120 (I): CA 58.454 58.454 57.585 0.869 RESID 120 (I): CB 41.929 41.929 39.634 2.295 RESID 120 (I): H 7.518 7.518 7.617 -0.099 RESID 121 (P): HA 4.662 4.662 4.398 0.264 RESID 121 (P): C 174.784 174.784 176.984 -2.200 RESID 121 (P): CA 62.015 62.015 63.669 -1.654 RESID 121 (P): CB 29.385 29.385 31.787 -2.402 RESID 122 (L): N 121.531 121.531 119.747 1.784 RESID 122 (L): HA 4.339 4.339 4.168 0.171 RESID 122 (L): C 173.977 173.977 176.413 -2.436 RESID 122 (L): CA 54.558 54.558 55.539 -0.981 RESID 122 (L): CB 45.399 45.399 42.783 2.616 RESID 122 (L): H 6.847 6.847 7.667 -0.820 RESID 123 (H): N 121.054 121.054 115.334 5.720 RESID 123 (H): HA 4.607 4.607 4.802 -0.195 RESID 123 (H): C 172.820 172.820 173.362 -0.542 RESID 123 (H): CA 54.509 54.509 55.552 -1.043 RESID 123 (H): CB 33.110 33.110 32.859 0.251 RESID 123 (H): H 7.760 7.760 8.206 -0.446 RESID 124 (F): N 120.465 120.465 121.173 -0.708 RESID 124 (F): HA 5.834 5.834 5.330 0.504 RESID 124 (F): C 175.677 175.677 175.054 0.623 RESID 124 (F): CA 56.292 56.292 56.900 -0.608 RESID 124 (F): CB 41.822 41.822 42.820 -0.998 RESID 124 (F): H 8.306 8.306 8.463 -0.157 RESID 125 (R): N 124.008 124.008 122.897 1.111 RESID 125 (R): HA 4.711 4.711 4.865 -0.154 RESID 125 (R): C 172.901 172.901 175.158 -2.257 RESID 125 (R): CA 54.274 54.274 54.814 -0.540 RESID 125 (R): CB 33.822 33.822 34.549 -0.727 RESID 125 (R): H 8.426 8.426 8.518 -0.092 RESID 126 (K): N 130.004 130.004 124.841 5.163 RESID 126 (K): HA 3.383 3.383 4.249 -0.866 RESID 126 (K): C 176.126 176.126 175.671 0.455 RESID 126 (K): CA 56.181 56.181 55.804 0.377 RESID 126 (K): CB 33.027 33.027 33.079 -0.052 RESID 126 (K): H 8.481 8.481 8.509 -0.028 RESID 127 (V): N 125.288 125.288 120.637 4.651 RESID 127 (V): HA 4.505 4.505 4.250 0.255 RESID 127 (V): C 175.565 175.565 174.997 0.568 RESID 127 (V): CA 59.949 59.949 61.664 -1.716 RESID 127 (V): CB 34.362 34.362 33.225 1.137 RESID 127 (V): H 8.721 8.721 7.931 0.790 RESID 128 (V): N 117.467 117.467 116.932 0.535 RESID 128 (V): HA 4.329 4.329 4.067 0.262 RESID 128 (V): C 174.622 174.622 174.961 -0.339 RESID 128 (V): CA 62.118 62.118 61.537 0.581 RESID 128 (V): CB 32.510 32.510 31.945 0.565 RESID 128 (V): H 8.406 8.406 7.841 0.565 RESID 129 (W): N 119.986 119.986 122.240 -2.254 RESID 129 (W): HA 4.716 4.716 4.959 -0.243 RESID 129 (W): C 174.536 174.536 176.592 -2.056 RESID 129 (W): CA 55.917 55.917 56.780 -0.863 RESID 129 (W): CB 32.014 32.014 29.350 2.664 RESID 129 (W): H 7.435 7.435 7.411 0.024 RESID 130 (G): N 109.900 109.900 113.334 -3.434 RESID 130 (G): C 173.187 173.187 173.988 -0.801 RESID 130 (G): CA 44.480 44.480 44.469 0.011 RESID 130 (G): H 8.006 8.006 8.484 -0.478 RESID 131 (T): N 116.142 116.142 115.675 0.467 RESID 131 (T): HA 4.162 4.162 4.462 -0.300 RESID 131 (T): C 172.766 172.766 173.307 -0.541 RESID 131 (T): CA 63.212 63.212 61.558 1.654 RESID 131 (T): CB 69.308 69.308 70.164 -0.856 RESID 131 (T): H 8.233 8.233 8.146 0.087 RESID 132 (A): N 129.807 129.807 124.472 5.335 RESID 132 (A): HA 4.516 4.516 4.486 0.030 RESID 132 (A): C 175.358 175.358 176.159 -0.801 RESID 132 (A): CA 49.366 49.366 50.789 -1.423 RESID 132 (A): CB 22.798 22.798 21.362 1.436 RESID 132 (A): H 7.962 7.962 8.489 -0.527 RESID 133 (D): N 122.896 122.896 120.034 2.862 RESID 133 (D): HA 4.421 4.421 4.586 -0.165 RESID 133 (D): C 177.314 177.314 176.933 0.381 RESID 133 (D): CA 57.919 57.919 57.001 0.918 RESID 133 (D): CB 40.471 40.471 41.781 -1.310 RESID 133 (D): H 8.251 8.251 8.568 -0.317 RESID 134 (I): N 125.472 125.472 120.947 4.525 RESID 134 (I): HA 4.143 4.143 4.502 -0.359 RESID 134 (I): C 174.201 174.201 175.110 -0.909 RESID 134 (I): CA 61.271 61.271 61.240 0.031 RESID 134 (I): CB 38.710 38.710 38.810 -0.100 RESID 134 (I): H 8.802 8.802 8.073 0.729 RESID 135 (M): N 127.265 127.265 126.784 0.481 RESID 135 (M): HA 5.192 5.192 5.420 -0.228 RESID 135 (M): C 176.206 176.206 175.770 0.436 RESID 135 (M): CA 53.626 53.626 52.314 1.312 RESID 135 (M): CB 32.639 32.639 33.803 -1.164 RESID 135 (M): H 7.418 7.418 8.580 -1.162 RESID 136 (I): N 125.440 125.440 124.486 0.954 RESID 136 (I): HA 5.589 5.589 5.057 0.532 RESID 136 (I): C 175.190 175.190 175.883 -0.693 RESID 136 (I): CA 60.108 60.108 58.818 1.290 RESID 136 (I): CB 40.940 40.940 36.794 4.146 RESID 136 (I): H 9.124 9.124 9.188 -0.064 RESID 137 (G): N 112.211 112.211 114.574 -2.363 RESID 137 (G): C 170.855 170.855 171.644 -0.789 RESID 137 (G): CA 45.405 45.405 44.045 1.360 RESID 137 (G): H 8.594 8.594 8.139 0.455 RESID 138 (F): N 119.463 119.463 119.158 0.305 RESID 138 (F): HA 5.496 5.496 5.322 0.174 RESID 138 (F): C 175.186 175.186 175.872 -0.686 RESID 138 (F): CA 55.995 55.995 56.714 -0.719 RESID 138 (F): CB 41.442 41.442 41.801 -0.359 RESID 138 (F): H 7.857 7.857 8.506 -0.649 RESID 139 (A): N 123.914 123.914 122.993 0.921 RESID 139 (A): HA 4.731 4.731 4.596 0.135 RESID 139 (A): C 174.613 174.613 175.293 -0.680 RESID 139 (A): CA 51.035 51.035 52.456 -1.421 RESID 139 (A): CB 22.472 22.472 20.545 1.927 RESID 139 (A): H 8.955 8.955 8.291 0.664 RESID 140 (R): N 118.339 118.339 120.547 -2.208 RESID 140 (R): HA 5.106 5.106 5.017 0.089 RESID 140 (R): C 176.201 176.201 178.430 -2.229 RESID 140 (R): CA 54.166 54.166 55.075 -0.909 RESID 140 (R): CB 33.469 33.469 33.040 0.429 RESID 140 (R): H 8.546 8.546 8.489 0.057 RESID 141 (G): N 108.916 108.916 109.507 -0.591 RESID 141 (G): C 175.595 175.595 175.855 -0.260 RESID 141 (G): CA 46.290 46.290 47.441 -1.151 RESID 141 (G): H 8.989 8.989 9.168 -0.179 RESID 142 (A): N 121.448 121.448 123.332 -1.884 RESID 142 (A): HA 4.408 4.408 4.211 0.197 RESID 142 (A): C 177.027 177.027 178.190 -1.163 RESID 142 (A): CA 53.277 53.277 53.623 -0.346 RESID 142 (A): CB 17.964 17.964 18.208 -0.244 RESID 142 (A): H 8.642 8.642 8.389 0.253 RESID 143 (H): N 120.356 120.356 114.966 5.390 RESID 143 (H): HA 5.157 5.157 4.455 0.702 RESID 143 (H): C 174.303 174.303 176.331 -2.028 RESID 143 (H): CA 55.453 55.453 56.273 -0.820 RESID 143 (H): CB 27.791 27.791 29.807 -2.016 RESID 143 (H): H 8.990 8.990 8.184 0.806 RESID 144 (G): N 112.517 112.517 107.954 4.563 RESID 144 (G): C 173.758 173.758 173.037 0.721 RESID 144 (G): CA 46.095 46.095 44.347 1.748 RESID 144 (G): H 5.175 5.175 7.449 -2.274 RESID 145 (D): N 117.762 117.762 120.653 -2.891 RESID 145 (D): HA 4.698 4.698 4.841 -0.143 RESID 145 (D): C 175.851 175.851 175.655 0.196 RESID 145 (D): CA 51.959 51.959 52.499 -0.540 RESID 145 (D): CB 41.799 41.799 43.715 -1.916 RESID 145 (D): H 7.096 7.096 7.714 -0.618 RESID 146 (S): N 125.540 125.540 117.501 8.039 RESID 146 (S): HA 4.204 4.204 4.091 0.113 RESID 146 (S): C 172.319 172.319 173.897 -1.578 RESID 146 (S): CA 58.862 58.862 58.234 0.628 RESID 146 (S): CB 62.933 62.933 63.138 -0.205 RESID 146 (S): H 8.261 8.261 8.146 0.115 RESID 147 (Y): N 120.757 120.757 117.272 3.485 RESID 147 (Y): HA 4.822 4.822 4.313 0.509 RESID 147 (Y): C 170.372 170.372 173.614 -3.242 RESID 147 (Y): CA 53.268 53.268 56.898 -3.630 RESID 147 (Y): CB 38.296 38.296 37.042 1.254 RESID 147 (Y): H 7.450 7.450 8.176 -0.726 RESID 148 (P): HA 4.872 4.872 4.556 0.316 RESID 148 (P): C 179.009 179.009 176.931 2.078 RESID 148 (P): CA 63.375 63.375 62.586 0.789 RESID 148 (P): CB 30.909 30.909 32.564 -1.655 RESID 149 (F): N 120.514 120.514 123.205 -2.691 RESID 149 (F): C 176.813 176.813 176.108 0.705 RESID 149 (F): CA 58.453 58.453 59.482 -1.029 RESID 149 (F): CB 38.573 38.573 39.489 -0.916 RESID 149 (F): H 8.024 8.024 8.636 -0.612 RESID 150 (D): N 115.555 115.555 116.434 -0.879 RESID 150 (D): HA 4.839 4.839 4.442 0.397 RESID 150 (D): C 177.007 177.007 176.520 0.487 RESID 150 (D): CA 53.871 53.871 54.486 -0.615 RESID 150 (D): CB 41.936 41.936 39.642 2.294 RESID 150 (D): H 7.511 7.511 8.544 -1.033 RESID 151 (G): N 110.650 110.650 109.627 1.023 RESID 151 (G): C 170.281 170.281 172.102 -1.821 RESID 151 (G): CA 44.398 44.398 45.337 -0.939 RESID 151 (G): H 9.080 9.080 8.199 0.881 RESID 152 (P): HA 4.056 4.056 4.194 -0.138 RESID 152 (P): C 178.300 178.300 176.680 1.620 RESID 152 (P): CA 63.850 63.850 63.249 0.601 RESID 152 (P): CB 31.260 31.260 31.872 -0.612 RESID 153 (G): N 118.783 118.783 113.166 5.617 RESID 153 (G): C 174.098 174.098 173.295 0.803 RESID 153 (G): CA 43.606 43.606 44.432 -0.826 RESID 153 (G): H 11.431 11.431 8.105 3.326 RESID 154 (N): N 120.679 120.679 121.104 -0.425 RESID 154 (N): HA 4.244 4.244 4.365 -0.121 RESID 154 (N): C 174.636 174.636 174.975 -0.339 RESID 154 (N): CA 56.668 56.668 54.513 2.155 RESID 154 (N): CB 36.971 36.971 37.877 -0.906 RESID 154 (N): H 9.247 9.247 8.436 0.811 RESID 155 (T): N 118.252 118.252 110.851 7.401 RESID 155 (T): HA 5.577 5.577 4.175 1.402 RESID 155 (T): C 176.596 176.596 173.762 2.834 RESID 155 (T): CA 61.731 61.731 62.796 -1.065 RESID 155 (T): CB 71.325 71.325 69.007 2.317 RESID 155 (T): H 9.501 9.501 8.453 1.048 RESID 156 (L): N 122.598 122.598 123.725 -1.127 RESID 156 (L): HA 4.871 4.871 4.518 0.353 RESID 156 (L): C 175.655 175.655 175.430 0.225 RESID 156 (L): CA 55.538 55.538 56.518 -0.980 RESID 156 (L): CB 44.511 44.511 42.910 1.601 RESID 156 (L): H 8.492 8.492 8.356 0.136 RESID 157 (A): N 115.389 115.389 116.359 -0.970 RESID 157 (A): HA 5.035 5.035 4.860 0.175 RESID 157 (A): C 175.739 175.739 175.080 0.659 RESID 157 (A): CA 50.939 50.939 51.522 -0.583 RESID 157 (A): CB 22.454 22.454 20.576 1.878 RESID 157 (A): H 7.567 7.567 7.703 -0.136 RESID 158 (H): N 111.900 111.900 118.359 -6.459 RESID 158 (H): HA 4.605 4.605 4.774 -0.169 RESID 158 (H): C 170.186 170.186 172.254 -2.068 RESID 158 (H): CA 56.075 56.075 54.213 1.862 RESID 158 (H): CB 30.186 30.186 31.420 -1.234 RESID 158 (H): H 8.757 8.757 8.174 0.583 RESID 159 (A): N 118.286 118.286 125.654 -7.368 RESID 159 (A): HA 4.654 4.654 3.994 0.660 RESID 159 (A): C 174.036 174.036 175.584 -1.548 RESID 159 (A): CA 51.133 51.133 50.506 0.627 RESID 159 (A): CB 24.037 24.037 21.487 2.550 RESID 159 (A): H 6.110 6.110 8.246 -2.136 RESID 160 (F): N 117.937 117.937 119.056 -1.119 RESID 160 (F): HA 4.503 4.503 4.710 -0.207 RESID 160 (F): C 174.455 174.455 175.038 -0.583 RESID 160 (F): CA 56.813 56.813 55.282 1.530 RESID 160 (F): CB 42.194 42.194 41.635 0.560 RESID 160 (F): H 7.912 7.912 7.953 -0.041 RESID 161 (A): N 123.531 123.531 123.645 -0.114 RESID 161 (A): HA 4.491 4.491 4.530 -0.039 RESID 161 (A): C 175.503 175.503 175.960 -0.457 RESID 161 (A): CA 50.633 50.633 49.185 1.448 RESID 161 (A): CB 16.556 16.556 18.835 -2.279 RESID 161 (A): H 8.107 8.107 8.444 -0.337 RESID 162 (P): HA 2.910 2.910 3.318 -0.408 RESID 162 (P): C 173.465 173.465 175.376 -1.911 RESID 162 (P): CA 64.257 64.257 62.302 1.955 RESID 162 (P): CB 31.242 31.242 28.961 2.281 RESID 163 (G): N 107.206 107.206 110.392 -3.186 RESID 163 (G): C 172.092 172.092 172.640 -0.548 RESID 163 (G): CA 43.993 43.993 44.225 -0.232 RESID 163 (G): H 5.997 5.997 7.911 -1.914 RESID 165 (G): N 103.110 103.110 108.025 -4.915 RESID 165 (G): C 177.158 177.158 175.171 1.987 RESID 165 (G): CA 44.243 44.243 45.792 -1.549 RESID 165 (G): H 9.145 9.145 8.371 0.774 RESID 166 (L): HA 4.179 4.179 4.249 -0.070 RESID 166 (L): C 176.437 176.437 177.477 -1.040 RESID 166 (L): CA 56.200 56.200 56.407 -0.207 RESID 166 (L): CB 41.834 41.834 41.877 -0.043 RESID 167 (G): N 103.318 103.318 103.534 -0.216 RESID 167 (G): C 174.803 174.803 174.294 0.509 RESID 167 (G): CA 47.233 47.233 44.953 2.280 RESID 167 (G): H 7.768 7.768 7.512 0.256 RESID 168 (G): N 121.051 121.051 110.435 10.616 RESID 168 (G): C 172.122 172.122 173.982 -1.860 RESID 168 (G): CA 46.602 46.602 45.045 1.557 RESID 168 (G): H 7.698 7.698 8.578 -0.880 RESID 169 (D): N 123.641 123.641 121.090 2.551 RESID 169 (D): C 173.942 173.942 173.689 0.253 RESID 169 (D): CA 55.842 55.842 53.815 2.027 RESID 169 (D): CB 39.870 39.870 42.723 -2.853 RESID 169 (D): H 8.595 8.595 8.050 0.545 RESID 170 (A): N 119.366 119.366 119.755 -0.389 RESID 170 (A): HA 4.730 4.730 4.419 0.311 RESID 170 (A): C 174.593 174.593 175.012 -0.419 RESID 170 (A): CA 51.124 51.124 50.803 0.321 RESID 170 (A): CB 22.335 22.335 21.605 0.730 RESID 170 (A): H 8.324 8.324 8.408 -0.084 RESID 171 (H): N 120.239 120.239 120.493 -0.254 RESID 171 (H): HA 5.748 5.748 5.497 0.251 RESID 171 (H): C 172.949 172.949 174.027 -1.078 RESID 171 (H): CA 50.724 50.724 53.312 -2.588 RESID 171 (H): CB 34.541 34.541 33.866 0.675 RESID 171 (H): H 8.499 8.499 7.774 0.725 RESID 172 (F): N 121.125 121.125 118.499 2.626 RESID 172 (F): HA 4.528 4.528 4.586 -0.058 RESID 172 (F): C 173.875 173.875 173.702 0.173 RESID 172 (F): CA 56.920 56.920 57.059 -0.139 RESID 172 (F): CB 41.903 41.903 42.787 -0.884 RESID 172 (F): H 8.445 8.445 8.045 0.400 RESID 173 (D): N 124.014 124.014 123.171 0.843 RESID 173 (D): HA 3.914 3.914 4.289 -0.375 RESID 173 (D): C 178.613 178.613 177.540 1.073 RESID 173 (D): CA 54.798 54.798 53.320 1.478 RESID 173 (D): CB 40.743 40.743 40.823 -0.080 RESID 173 (D): H 7.927 7.927 8.750 -0.823 RESID 174 (E): N 132.469 132.469 126.217 6.252 RESID 174 (E): C 176.442 176.442 177.198 -0.756 RESID 174 (E): CA 57.184 57.184 58.890 -1.706 RESID 174 (E): CB 30.285 30.285 29.673 0.612 RESID 174 (E): H 9.528 9.528 8.558 0.970 RESID 175 (D): N 117.394 117.394 117.678 -0.284 RESID 175 (D): HA 4.793 4.793 4.638 0.155 RESID 175 (D): C 176.645 176.645 176.641 0.004 RESID 175 (D): CA 55.931 55.931 55.282 0.649 RESID 175 (D): CB 40.141 40.141 41.687 -1.546 RESID 175 (D): H 8.768 8.768 8.395 0.373 RESID 176 (E): N 116.493 116.493 118.810 -2.317 RESID 176 (E): C 175.038 175.038 176.028 -0.990 RESID 176 (E): CA 53.665 53.665 55.415 -1.750 RESID 176 (E): CB 26.223 26.223 30.391 -4.168 RESID 176 (E): H 7.159 7.159 8.014 -0.855 RESID 177 (R): N 122.186 122.186 119.343 2.843 RESID 177 (R): HA 4.689 4.689 4.352 0.337 RESID 177 (R): C 174.482 174.482 174.675 -0.193 RESID 177 (R): CA 53.687 53.687 55.225 -1.538 RESID 177 (R): CB 29.084 29.084 30.936 -1.852 RESID 177 (R): H 7.560 7.560 8.255 -0.695 RESID 178 (W): N 129.179 129.179 124.339 4.840 RESID 178 (W): HA 5.100 5.100 5.385 -0.285 RESID 178 (W): C 176.298 176.298 176.593 -0.295 RESID 178 (W): CA 56.813 56.813 56.249 0.564 RESID 178 (W): CB 31.197 31.197 32.163 -0.966 RESID 178 (W): H 8.807 8.807 8.502 0.305 RESID 179 (T): N 112.792 112.792 115.082 -2.290 RESID 179 (T): HA 4.985 4.985 4.566 0.419 RESID 179 (T): C 172.765 172.765 172.472 0.293 RESID 179 (T): CA 59.106 59.106 61.529 -2.423 RESID 179 (T): CB 71.786 71.786 70.956 0.830 RESID 179 (T): H 8.974 8.974 8.492 0.482 RESID 180 (D): N 122.074 122.074 124.150 -2.076 RESID 180 (D): HA 4.463 4.463 5.139 -0.676 RESID 180 (D): C 176.366 176.366 178.461 -2.095 RESID 180 (D): CA 53.043 53.043 55.565 -2.522 RESID 180 (D): CB 41.728 41.728 41.722 0.006 RESID 180 (D): H 8.485 8.485 8.604 -0.119 RESID 181 (G): N 110.123 110.123 109.272 0.851 RESID 181 (G): C 174.325 174.325 175.132 -0.807 RESID 181 (G): CA 47.661 47.661 46.284 1.377 RESID 181 (G): H 8.569 8.569 8.487 0.082 RESID 182 (S): N 115.562 115.562 114.588 0.974 RESID 182 (S): HA 4.519 4.519 4.514 0.005 RESID 182 (S): C 173.783 173.783 174.957 -1.174 RESID 182 (S): CA 57.965 57.965 57.848 0.117 RESID 182 (S): CB 64.166 64.166 64.212 -0.046 RESID 182 (S): H 8.160 8.160 7.587 0.573 RESID 183 (S): N 117.153 117.153 116.381 0.772 RESID 183 (S): HA 4.275 4.275 4.393 -0.118 RESID 183 (S): C 173.333 173.333 174.560 -1.227 RESID 183 (S): CA 59.902 59.902 59.672 0.230 RESID 183 (S): CB 64.941 64.941 61.800 3.141 RESID 183 (S): H 7.796 7.796 7.772 0.024 RESID 184 (L): N 122.351 122.351 120.520 1.831 RESID 184 (L): HA 4.392 4.392 4.495 -0.103 RESID 184 (L): C 176.250 176.250 176.680 -0.430 RESID 184 (L): CA 55.575 55.575 56.448 -0.873 RESID 184 (L): CB 42.081 42.081 43.132 -1.050 RESID 184 (L): H 8.092 8.092 7.700 0.392 RESID 185 (G): N 108.871 108.871 106.691 2.180 RESID 185 (G): C 172.375 172.375 173.604 -1.229 RESID 185 (G): CA 44.380 44.380 44.287 0.093 RESID 185 (G): H 7.960 7.960 7.875 0.085 RESID 186 (I): N 123.096 123.096 122.445 0.651 RESID 186 (I): HA 3.841 3.841 4.169 -0.328 RESID 186 (I): C 175.350 175.350 175.874 -0.524 RESID 186 (I): CA 58.401 58.401 59.403 -1.002 RESID 186 (I): CB 35.456 35.456 35.391 0.065 RESID 186 (I): H 8.893 8.893 8.223 0.670 RESID 187 (N): N 127.167 127.167 127.004 0.163 RESID 187 (N): HA 4.353 4.353 5.014 -0.661 RESID 187 (N): C 175.849 175.849 177.043 -1.194 RESID 187 (N): CA 55.714 55.714 53.674 2.040 RESID 187 (N): CB 39.130 39.130 38.477 0.653 RESID 187 (N): H 8.580 8.580 8.526 0.054 RESID 188 (F): N 129.985 129.985 127.251 2.734 RESID 188 (F): HA 4.573 4.573 4.346 0.227 RESID 188 (F): C 175.578 175.578 177.713 -2.135 RESID 188 (F): CA 61.728 61.728 62.361 -0.633 RESID 188 (F): CB 39.432 39.432 39.600 -0.168 RESID 188 (F): H 9.361 9.361 8.442 0.919 RESID 189 (L): N 119.113 119.113 118.335 0.778 RESID 189 (L): HA 3.801 3.801 4.160 -0.359 RESID 189 (L): C 179.601 179.601 178.617 0.984 RESID 189 (L): CA 58.509 58.509 58.690 -0.181 RESID 189 (L): CB 39.877 39.877 41.202 -1.325 RESID 189 (L): H 8.562 8.562 8.268 0.294 RESID 190 (Y): HA 3.917 3.917 3.972 -0.055 RESID 190 (Y): C 177.621 177.621 177.719 -0.098 RESID 190 (Y): CA 60.808 60.808 61.079 -0.271 RESID 190 (Y): CB 39.769 39.769 37.676 2.093 RESID 191 (A): N 120.352 120.352 121.158 -0.806 RESID 191 (A): HA 4.315 4.315 4.073 0.242 RESID 191 (A): C 180.252 180.252 178.928 1.324 RESID 191 (A): CA 55.182 55.182 54.671 0.511 RESID 191 (A): CB 19.142 19.142 18.512 0.630 RESID 191 (A): H 7.993 7.993 8.954 -0.961 RESID 192 (A): N 121.409 121.409 121.363 0.046 RESID 192 (A): HA 4.057 4.057 4.056 0.001 RESID 192 (A): C 178.575 178.575 179.716 -1.141 RESID 192 (A): CA 55.185 55.185 55.566 -0.381 RESID 192 (A): CB 16.198 16.198 18.155 -1.957 RESID 192 (A): H 9.297 9.297 8.486 0.811 RESID 193 (T): N 116.996 116.996 114.017 2.979 RESID 193 (T): HA 3.833 3.833 4.120 -0.287 RESID 193 (T): CA 69.138 69.138 67.406 1.732 RESID 193 (T): CB 67.365 67.365 68.336 -0.971 RESID 193 (T): H 8.226 8.226 7.735 0.491 RESID 194 (H): N 120.296 120.296 123.058 -2.762 RESID 194 (H): HA 4.236 4.236 4.358 -0.122 RESID 194 (H): C 175.962 175.962 177.062 -1.100 RESID 194 (H): CA 59.747 59.747 58.197 1.550 RESID 194 (H): CB 27.919 27.919 30.098 -2.179 RESID 194 (H): H 7.782 7.782 7.679 0.103 RESID 195 (A): N 121.290 121.290 122.539 -1.249 RESID 195 (A): HA 4.156 4.156 3.949 0.207 RESID 195 (A): CA 55.964 55.964 55.037 0.927 RESID 195 (A): CB 18.710 18.710 18.503 0.207 RESID 195 (A): H 8.690 8.690 8.498 0.192 RESID 196 (L): N 114.899 114.899 117.653 -2.754 RESID 196 (L): HA 4.170 4.170 4.157 0.013 RESID 196 (L): C 177.946 177.946 179.996 -2.050 RESID 196 (L): CA 56.228 56.228 57.364 -1.136 RESID 196 (L): CB 39.776 39.776 40.955 -1.179 RESID 196 (L): H 8.715 8.715 8.918 -0.203 RESID 197 (G): N 107.901 107.901 106.313 1.588 RESID 197 (G): C 178.641 178.641 175.635 3.006 RESID 197 (G): CA 47.567 47.567 46.752 0.815 RESID 197 (G): H 7.546 7.546 8.285 -0.739 RESID 198 (H): N 122.017 122.017 119.809 2.208 RESID 198 (H): HA 4.857 4.857 4.518 0.339 RESID 198 (H): C 179.874 179.874 178.410 1.464 RESID 198 (H): CA 58.522 58.522 57.498 1.024 RESID 198 (H): CB 27.546 27.546 29.405 -1.859 RESID 198 (H): H 7.196 7.196 7.593 -0.397 RESID 199 (S): N 118.486 118.486 114.336 4.150 RESID 199 (S): HA 4.490 4.490 4.483 0.007 RESID 199 (S): C 174.493 174.493 175.504 -1.011 RESID 199 (S): CA 58.173 58.173 60.261 -2.088 RESID 199 (S): CB 63.589 63.589 63.214 0.375 RESID 199 (S): H 7.884 7.884 7.758 0.127 RESID 200 (L): N 114.686 114.686 117.130 -2.444 RESID 200 (L): C 177.720 177.720 177.034 0.686 RESID 200 (L): CA 54.837 54.837 54.301 0.536 RESID 200 (L): CB 42.357 42.357 41.985 0.372 RESID 200 (L): H 7.108 7.108 7.221 -0.113 RESID 201 (G): N 108.363 108.363 106.292 2.071 RESID 201 (G): C 174.008 174.008 174.890 -0.882 RESID 201 (G): CA 44.414 44.414 45.539 -1.125 RESID 201 (G): H 8.195 8.195 7.882 0.313 RESID 202 (M): N 119.635 119.635 121.923 -2.288 RESID 202 (M): HA 4.473 4.473 4.382 0.091 RESID 202 (M): C 176.593 176.593 175.314 1.279 RESID 202 (M): CA 54.500 54.500 55.422 -0.922 RESID 202 (M): CB 32.161 32.161 33.374 -1.214 RESID 202 (M): H 8.182 8.182 7.210 0.972 RESID 203 (G): N 109.749 109.749 113.335 -3.586 RESID 203 (G): C 174.042 174.042 173.573 0.469 RESID 203 (G): CA 43.004 43.004 43.276 -0.272 RESID 203 (G): H 8.405 8.405 8.460 -0.055 RESID 204 (H): N 115.732 115.732 118.575 -2.843 RESID 204 (H): HA 5.400 5.400 4.390 1.010 RESID 204 (H): C 174.430 174.430 174.474 -0.044 RESID 204 (H): CA 54.814 54.814 56.598 -1.784 RESID 204 (H): CB 29.826 29.826 30.382 -0.556 RESID 204 (H): H 8.364 8.364 8.717 -0.353 RESID 205 (S): N 115.484 115.484 115.084 0.400 RESID 205 (S): HA 4.766 4.766 4.638 0.128 RESID 205 (S): C 173.611 173.611 174.715 -1.104 RESID 205 (S): CA 54.729 54.729 57.696 -2.967 RESID 205 (S): CB 65.855 65.855 65.587 0.268 RESID 205 (S): H 7.231 7.231 8.331 -1.100 RESID 206 (S): N 119.263 119.263 119.332 -0.069 RESID 206 (S): HA 3.701 3.701 4.815 -1.114 RESID 206 (S): C 173.635 173.635 174.147 -0.512 RESID 206 (S): CA 63.846 63.846 58.853 4.993 RESID 206 (S): CB 63.764 63.764 63.978 -0.214 RESID 206 (S): H 8.289 8.289 8.852 -0.563 RESID 207 (D): N 126.646 126.646 122.677 3.969 RESID 207 (D): HA 4.929 4.929 4.643 0.286 RESID 207 (D): C 174.614 174.614 175.597 -0.983 RESID 207 (D): CA 51.272 51.272 52.558 -1.286 RESID 207 (D): CB 41.288 41.288 41.982 -0.694 RESID 207 (D): H 8.541 8.541 7.988 0.553 RESID 208 (P): HA 3.787 3.787 3.758 0.029 RESID 208 (P): C 177.467 177.467 175.706 1.761 RESID 208 (P): CA 62.836 62.836 63.918 -1.082 RESID 208 (P): CB 31.597 31.597 32.421 -0.824 RESID 209 (N): N 116.020 116.020 113.595 2.425 RESID 209 (N): HA 4.641 4.641 4.637 0.004 RESID 209 (N): C 174.695 174.695 173.833 0.862 RESID 209 (N): CA 53.220 53.220 51.268 1.952 RESID 209 (N): CB 39.110 39.110 38.378 0.732 RESID 209 (N): H 8.350 8.350 7.896 0.454 RESID 210 (A): N 124.892 124.892 121.857 3.035 RESID 210 (A): HA 4.095 4.095 4.497 -0.402 RESID 210 (A): C 179.495 179.495 177.916 1.579 RESID 210 (A): CA 52.054 52.054 50.604 1.450 RESID 210 (A): CB 19.199 19.199 20.204 -1.005 RESID 210 (A): H 8.193 8.193 7.165 1.028 RESID 211 (V): N 130.402 130.402 123.712 6.690 RESID 211 (V): HA 4.263 4.263 3.939 0.324 RESID 211 (V): C 179.408 179.408 175.823 3.585 RESID 211 (V): CA 65.052 65.052 65.436 -0.384 RESID 211 (V): CB 30.983 30.983 32.639 -1.656 RESID 211 (V): H 11.592 11.592 8.992 2.600 RESID 212 (M): N 113.285 113.285 115.768 -2.483 RESID 212 (M): C 176.996 176.996 174.979 2.017 RESID 212 (M): CA 53.614 53.614 53.541 0.073 RESID 212 (M): CB 26.975 26.975 32.451 -5.476 RESID 212 (M): H 7.724 7.724 7.627 0.097 RESID 213 (Y): N 129.919 129.919 124.019 5.900 RESID 213 (Y): HA 5.696 5.696 4.433 1.263 RESID 213 (Y): C 178.411 178.411 175.237 3.174 RESID 213 (Y): CA 57.131 57.131 56.669 0.462 RESID 213 (Y): CB 39.167 39.167 38.260 0.907 RESID 213 (Y): H 7.902 7.902 7.293 0.609 RESID 214 (P): HA 3.475 3.475 4.560 -1.085 RESID 214 (P): C 177.694 177.694 176.642 1.052 RESID 214 (P): CA 66.028 66.028 64.511 1.517 RESID 214 (P): CB 32.823 32.823 31.686 1.137 RESID 215 (T): N 104.450 104.450 109.626 -5.176 RESID 215 (T): HA 4.444 4.444 4.372 0.072 RESID 215 (T): C 173.429 173.429 173.773 -0.344 RESID 215 (T): CA 60.528 60.528 60.221 0.307 RESID 215 (T): CB 69.614 69.614 67.674 1.940 RESID 215 (T): H 6.407 6.407 7.370 -0.963 RESID 216 (Y): N 124.618 124.618 126.477 -1.859 RESID 216 (Y): HA 4.232 4.232 4.257 -0.025 RESID 216 (Y): C 175.669 175.669 175.409 0.260 RESID 216 (Y): CA 58.587 58.587 59.230 -0.643 RESID 216 (Y): CB 40.891 40.891 38.370 2.521 RESID 216 (Y): H 8.331 8.331 7.650 0.681 RESID 217 (G): N 116.089 116.089 116.554 -0.465 RESID 217 (G): C 173.560 173.560 172.382 1.178 RESID 217 (G): CA 45.318 45.318 44.391 0.928 RESID 217 (G): H 7.695 7.695 8.129 -0.434 RESID 218 (N): N 120.167 120.167 120.534 -0.367 RESID 218 (N): HA 4.666 4.666 4.733 -0.067 RESID 218 (N): C 175.343 175.343 174.176 1.167 RESID 218 (N): CA 53.615 53.615 53.610 0.005 RESID 218 (N): CB 38.546 38.546 39.221 -0.675 RESID 218 (N): H 8.237 8.237 8.268 -0.031 RESID 219 (G): N 109.322 109.322 110.210 -0.888 RESID 219 (G): C 172.842 172.842 173.472 -0.630 RESID 219 (G): CA 44.718 44.718 44.785 -0.067 RESID 219 (G): H 8.027 8.027 8.160 -0.133 RESID 220 (D): N 123.006 123.006 121.124 1.882 RESID 220 (D): H 8.273 8.273 8.452 -0.179 RESID 221 (P): C 177.138 177.138 176.982 0.156 RESID 221 (P): CA 57.063 57.063 62.555 -5.492 RESID 221 (P): CB 31.696 31.696 32.949 -1.253 RESID 222 (Q): N 116.718 116.718 118.888 -2.170 RESID 222 (Q): HA 4.336 4.336 4.178 0.158 RESID 222 (Q): C 176.321 176.321 176.638 -0.317 RESID 222 (Q): CA 57.143 57.143 57.896 -0.753 RESID 222 (Q): CB 29.497 29.497 28.889 0.608 RESID 222 (Q): H 8.240 8.240 8.484 -0.244 RESID 223 (N): N 118.368 118.368 115.185 3.183 RESID 223 (N): HA 4.916 4.916 4.773 0.143 RESID 223 (N): C 173.271 173.271 174.041 -0.770 RESID 223 (N): CA 52.596 52.596 53.098 -0.502 RESID 223 (N): CB 39.215 39.215 39.667 -0.452 RESID 223 (N): H 7.946 7.946 8.208 -0.262 RESID 224 (F): N 118.429 118.429 118.117 0.312 RESID 224 (F): HA 4.451 4.451 4.227 0.224 RESID 224 (F): C 172.897 172.897 173.707 -0.810 RESID 224 (F): CA 58.409 58.409 58.063 0.346 RESID 224 (F): CB 39.701 39.701 38.093 1.607 RESID 224 (F): H 6.992 6.992 7.971 -0.979 RESID 225 (K): N 121.714 121.714 125.997 -4.283 RESID 225 (K): HA 4.430 4.430 3.631 0.799 RESID 225 (K): C 174.664 174.664 174.485 0.179 RESID 225 (K): CA 54.312 54.312 53.969 0.343 RESID 225 (K): CB 34.727 34.727 34.212 0.515 RESID 225 (K): H 7.709 7.709 8.026 -0.317 RESID 226 (L): N 119.026 119.026 122.090 -3.064 RESID 226 (L): HA 4.140 4.140 3.964 0.176 RESID 226 (L): C 177.495 177.495 176.762 0.733 RESID 226 (L): CA 55.599 55.599 55.307 0.291 RESID 226 (L): CB 41.281 41.281 41.971 -0.690 RESID 226 (L): H 8.015 8.015 8.043 -0.028 RESID 227 (S): N 120.320 120.320 116.211 4.109 RESID 227 (S): HA 4.600 4.600 4.449 0.151 RESID 227 (S): C 175.492 175.492 175.188 0.304 RESID 227 (S): CA 57.239 57.239 57.458 -0.219 RESID 227 (S): CB 66.278 66.278 65.096 1.182 RESID 227 (S): H 9.654 9.654 7.829 1.825 RESID 228 (Q): N 127.511 127.511 124.421 3.090 RESID 228 (Q): HA 4.694 4.694 3.969 0.725 RESID 228 (Q): H 8.248 8.248 9.124 -0.876 RESID 229 (D): N 124.358 124.358 119.035 5.323 RESID 229 (D): HA 4.374 4.374 4.389 -0.015 RESID 229 (D): C 178.793 178.793 178.621 0.172 RESID 229 (D): CA 58.142 58.142 57.307 0.834 RESID 229 (D): CB 43.242 43.242 40.709 2.533 RESID 229 (D): H 8.138 8.138 8.301 -0.163 RESID 230 (D): N 119.694 119.694 119.591 0.103 RESID 230 (D): HA 4.422 4.422 4.525 -0.103 RESID 230 (D): C 177.736 177.736 178.421 -0.685 RESID 230 (D): CA 57.922 57.922 57.770 0.152 RESID 230 (D): CB 43.236 43.236 41.420 1.816 RESID 230 (D): H 7.393 7.393 7.425 -0.032 RESID 231 (I): N 120.364 120.364 119.873 0.491 RESID 231 (I): HA 3.665 3.665 3.879 -0.214 RESID 231 (I): C 177.631 177.631 177.706 -0.075 RESID 231 (I): CA 65.499 65.499 65.558 -0.059 RESID 231 (I): CB 38.513 38.513 38.044 0.469 RESID 231 (I): H 8.115 8.115 8.015 0.100 RESID 232 (K): N 119.156 119.156 120.678 -1.522 RESID 232 (K): HA 4.114 4.114 4.133 -0.019 RESID 232 (K): C 180.574 180.574 179.124 1.450 RESID 232 (K): CA 59.560 59.560 59.148 0.412 RESID 232 (K): CB 31.797 31.797 31.308 0.489 RESID 232 (K): H 8.607 8.607 8.506 0.101 RESID 233 (G): N 106.425 106.425 107.782 -1.357 RESID 233 (G): C 176.098 176.098 175.869 0.229 RESID 233 (G): CA 47.637 47.637 46.759 0.878 RESID 233 (G): H 8.075 8.075 7.624 0.451 RESID 234 (I): N 125.119 125.119 122.292 2.827 RESID 234 (I): C 178.231 178.231 177.394 0.837 RESID 234 (I): CA 61.593 61.593 63.426 -1.833 RESID 234 (I): CB 37.546 37.546 38.407 -0.861 RESID 234 (I): H 8.539 8.539 7.435 1.104 RESID 235 (Q): N 122.877 122.877 119.158 3.719 RESID 235 (Q): HA 4.357 4.357 4.133 0.224 RESID 235 (Q): C 180.105 180.105 178.485 1.620 RESID 235 (Q): CA 57.887 57.887 59.300 -1.413 RESID 235 (Q): CB 27.537 27.537 28.661 -1.124 RESID 235 (Q): H 8.296 8.296 8.791 -0.495 RESID 236 (K): N 123.678 123.678 118.050 5.628 RESID 236 (K): HA 4.082 4.082 4.327 -0.245 RESID 236 (K): C 178.169 178.169 177.425 0.744 RESID 236 (K): CA 59.376 59.376 58.375 1.001 RESID 236 (K): CB 31.978 31.978 31.924 0.054 RESID 236 (K): H 8.024 8.024 7.762 0.262 RESID 237 (L): N 116.873 116.873 118.940 -2.067 RESID 237 (L): HA 3.987 3.987 4.299 -0.312 RESID 237 (L): C 177.893 177.893 177.954 -0.061 RESID 237 (L): CA 57.439 57.439 56.775 0.664 RESID 237 (L): CB 43.613 43.613 42.951 0.662 RESID 237 (L): H 6.888 6.888 7.466 -0.578 RESID 238 (Y): N 112.237 112.237 116.152 -3.915 RESID 238 (Y): HA 4.651 4.651 4.481 0.170 RESID 238 (Y): C 176.082 176.082 177.187 -1.105 RESID 238 (Y): CA 59.636 59.636 60.286 -0.650 RESID 238 (Y): CB 41.398 41.398 39.764 1.633 RESID 238 (Y): H 7.445 7.445 8.613 -1.168 RESID 239 (G): N 110.906 110.906 107.323 3.583 RESID 239 (G): C 171.269 171.269 173.226 -1.957 RESID 239 (G): CA 43.886 43.886 44.761 -0.875 RESID 239 (G): H 8.443 8.443 7.961 0.482 RESID 240 (K): N 114.281 114.281 121.931 -7.650 RESID 240 (K): HA 4.738 4.738 4.543 0.195 RESID 240 (K): C 177.527 177.527 176.844 0.683 RESID 240 (K): CA 54.958 54.958 55.818 -0.860 RESID 240 (K): CB 34.275 34.275 33.798 0.477 RESID 240 (K): H 7.873 7.873 8.292 -0.419 RESID 241 (R): N 123.758 123.758 124.838 -1.080 RESID 241 (R): HA 3.997 3.997 4.498 -0.501 RESID 241 (R): C 176.026 176.026 175.596 0.430 RESID 241 (R): CA 57.492 57.492 56.179 1.313 RESID 241 (R): CB 30.371 30.371 30.651 -0.280 RESID 241 (R): H 7.742 7.742 8.667 -0.925 RESID 246 (K): HA 4.340 4.340 4.655 -0.315 RESID 246 (K): C 175.403 175.403 176.210 -0.807 RESID 246 (K): CA 56.509 56.509 55.683 0.826 RESID 246 (K): CB 32.858 32.858 33.920 -1.062 N HA C CA CB H RESID 3 (E): 0.887 -0.666 -1.530 -0.385 -0.120 -0.245 RESID 4 (A): 0.125 0.303 -1.453 0.081 0.614 -0.557 RESID 5 (G): 2.530 ----- -1.033 1.726 ----- -0.147 RESID 6 (G): 0.278 ----- -0.502 0.178 ----- 0.469 RESID 7 (M): 0.852 -0.089 0.568 0.661 -0.567 0.181 RESID 8 (S): 2.895 -0.375 -0.530 0.373 1.063 0.407 RESID 9 (E): 0.030 0.256 0.342 -0.035 0.050 -0.014 RESID 10 (L): 5.131 ----- 0.296 0.019 0.593 0.063 RESID 11 (Q): 0.522 0.070 -0.083 -0.713 -0.659 -0.015 RESID 12 (W): 0.848 -0.016 0.465 0.010 -0.199 0.463 RESID 13 (E): 2.643 ----- 0.590 0.447 -0.689 0.125 RESID 14 (Q): 1.196 0.447 1.213 0.100 -0.668 -0.272 RESID 15 (A): 2.679 0.224 -0.006 -0.123 0.597 0.662 RESID 16 (Q): -0.023 -0.276 -0.504 1.591 -0.091 0.866 RESID 17 (D): -0.409 0.191 -1.101 0.392 1.263 0.365 RESID 18 (Y): 3.294 -0.007 0.593 1.435 1.595 -0.033 RESID 19 (L): -1.405 0.167 2.545 0.867 -0.760 1.085 RESID 20 (K): 4.581 -0.270 -0.657 0.903 0.201 1.240 RESID 21 (R): 0.691 -0.245 -0.322 0.918 0.374 0.318 RESID 22 (F): -9.008 0.871 -0.321 -4.246 -0.147 0.620 RESID 23 (Y): 0.633 ----- -2.013 3.351 2.991 -0.059 RESID 24 (L): -2.636 0.585 1.019 -1.336 -3.870 -0.589 RESID 25 (Y): 0.499 -0.390 0.109 1.196 -1.186 -0.397 RESID 26 (D): 1.439 -0.544 -0.531 -1.905 0.483 -0.568 RESID 27 (S): ----- ----- -0.929 -1.106 -0.316 ----- RESID 28 (E): -0.359 0.139 -0.075 -1.801 0.422 -0.543 RESID 29 (T): 6.595 -0.110 0.797 0.622 0.998 -0.382 RESID 30 (K): ----- -0.051 ----- ----- ----- 0.640 RESID 31 (N): ----- -0.272 ----- ----- -1.394 ----- RESID 32 (A): 3.611 0.115 -0.490 -1.196 -0.074 -0.252 RESID 33 (N): 1.296 0.069 -0.784 -1.256 0.390 -0.312 RESID 34 (S): 0.330 0.292 -0.610 -1.540 1.179 -0.249 RESID 35 (L): 1.787 -0.484 0.225 0.320 -1.101 0.516 RESID 36 (E): 0.496 0.003 -0.733 0.079 0.278 0.268 RESID 37 (A): -1.061 -0.049 1.757 0.640 -0.206 0.177 RESID 38 (K): -1.062 -0.172 -1.041 -0.791 -0.595 0.172 RESID 39 (L): 3.278 -0.112 -0.078 -0.039 -0.772 0.011 RESID 40 (K): -2.295 0.327 0.072 0.199 -0.762 0.030 RESID 41 (E): 3.161 -0.025 -0.185 0.867 0.543 -0.128 RESID 42 (M): 2.398 -0.299 -0.493 1.534 -2.262 -0.438 RESID 43 (Q): 1.244 -0.171 -1.125 0.633 -1.904 0.270 RESID 44 (K): 0.848 -0.154 1.238 1.352 0.069 0.772 RESID 45 (F): 3.424 -0.415 1.091 2.469 0.684 0.874 RESID 46 (F): -3.081 0.162 -1.426 0.455 -0.809 0.262 RESID 47 (G): 3.944 ----- 0.500 1.778 ----- -0.092 RESID 48 (L): 2.378 0.269 -2.015 -1.785 0.641 1.163 RESID 49 (P): ----- -0.134 0.000 -0.399 -0.793 ----- RESID 50 (I): 8.507 0.083 1.145 -1.121 -0.940 0.717 RESID 51 (T): -2.558 0.001 1.422 0.929 1.107 0.372 RESID 52 (G): 2.329 ----- -3.291 0.491 ----- 0.368 RESID 53 (M): -0.790 -0.647 0.391 -0.095 -0.881 0.627 RESID 54 (L): 0.985 -0.521 0.843 0.067 -1.121 -0.466 RESID 55 (N): -4.965 0.200 0.606 -2.210 1.558 -1.930 RESID 56 (S): 5.724 0.240 0.104 -2.371 0.215 0.195 RESID 57 (R): 2.607 -0.362 0.505 -0.034 -0.567 -0.452 RESID 58 (V): -1.254 -0.171 -0.088 -0.161 0.751 -0.277 RESID 59 (I): 1.932 -0.197 -0.670 0.546 -0.126 -0.548 RESID 60 (E): -0.635 -0.148 0.851 -0.698 -0.162 0.504 RESID 61 (I): 3.056 -0.377 2.439 0.487 -0.964 -0.247 RESID 62 (M): 4.373 -0.567 -1.242 1.822 -0.797 0.534 RESID 63 (Q): 1.192 0.126 0.066 -0.108 -0.350 0.086 RESID 64 (K): -0.484 0.034 -0.287 1.080 -0.760 -0.118 RESID 65 (P): ----- -2.080 -0.014 0.075 -0.775 ----- RESID 66 (R): -6.689 -0.242 -0.019 -2.041 3.278 -0.507 RESID 67 (C): 4.548 -0.210 0.351 1.565 -0.990 -0.471 RESID 68 (G): 3.996 ----- -0.718 1.831 ----- 0.496 RESID 69 (V): 6.661 -0.506 -0.445 3.274 0.801 1.659 RESID 70 (P): ----- 0.288 -1.411 0.770 -0.770 ----- RESID 71 (D): 0.259 -0.461 -0.598 1.724 -2.756 -0.233 RESID 72 (V): -3.608 -0.160 -0.157 -1.403 0.055 -1.334 RESID 73 (A): -4.239 -0.446 0.910 0.378 -1.280 0.054 RESID 74 (E): 1.051 -0.362 1.282 0.288 -1.595 -0.159 RESID 75 (Y): -1.225 0.299 1.028 -1.127 -0.115 -0.737 RESID 76 (S): 1.571 -0.288 -0.787 -0.445 0.916 -0.364 RESID 77 (L): 5.013 0.812 0.564 -1.172 1.472 -0.201 RESID 78 (F): 5.504 0.683 0.156 -1.519 2.830 -0.133 RESID 79 (P): ----- 0.129 0.100 1.575 -0.735 ----- RESID 80 (N): -0.969 -0.041 -0.518 -0.583 0.815 -0.371 RESID 81 (S): ----- 0.292 ----- -1.817 -0.758 ----- RESID 82 (P): ----- 0.189 -1.708 -0.867 -1.154 ----- RESID 83 (K): -4.719 -0.062 -1.429 -1.463 0.933 -0.262 RESID 84 (W): 2.215 -0.566 0.229 -0.863 0.890 -0.115 RESID 85 (T): -3.448 0.134 0.354 0.342 -0.789 0.128 RESID 86 (S): 0.010 0.114 -1.284 -2.256 0.513 -0.633 RESID 87 (K): 0.789 -0.237 ----- 1.473 -0.962 -0.170 RESID 88 (V): 0.307 0.065 0.774 -0.620 -1.204 0.208 RESID 89 (V): 5.893 0.119 1.123 0.319 0.131 0.369 RESID 90 (T): 2.860 0.341 0.736 -0.534 -0.274 1.076 RESID 91 (Y): 1.981 0.006 -1.584 -0.437 0.949 0.299 RESID 92 (R): 0.239 0.087 -0.466 0.269 0.130 -0.554 RESID 93 (I): 1.267 0.200 -1.033 0.859 0.498 0.141 RESID 94 (V): -1.771 -0.096 -0.644 -1.304 0.483 0.646 RESID 95 (S): 0.682 -0.057 -2.068 -0.680 0.274 -0.176 RESID 96 (Y): -2.603 -0.413 0.350 2.230 1.502 -0.037 RESID 97 (T): ----- ----- ----- -3.093 -2.243 ----- RESID 98 (R): 4.654 0.157 1.176 -1.358 -0.460 0.403 RESID 99 (D): 3.011 -0.291 0.145 2.163 0.874 0.447 RESID 100 (L): -1.808 0.225 -0.707 -1.052 1.772 -0.275 RESID 102 (H): ----- -0.008 0.085 -0.556 -1.728 ----- RESID 103 (I): -3.205 0.320 -0.002 -1.019 -0.246 0.037 RESID 104 (T): 1.915 0.003 -1.103 -0.266 -0.490 -0.751 RESID 105 (V): 2.534 0.263 -0.138 1.917 0.379 -0.741 RESID 106 (D): 0.525 -0.181 1.195 0.886 -0.596 0.581 RESID 107 (R): 2.375 0.063 0.959 0.598 0.472 0.431 RESID 108 (L): 0.472 0.123 -0.107 0.235 0.031 0.879 RESID 109 (V): 3.090 -0.332 -0.682 1.762 0.646 0.916 RESID 110 (S): -3.084 0.426 0.078 0.174 0.075 -0.193 RESID 111 (K): 0.313 0.057 0.038 0.641 0.005 0.286 RESID 112 (A): 3.658 -0.172 0.697 1.307 0.668 0.916 RESID 113 (L): -4.028 -0.286 1.677 -0.245 -1.370 -0.507 RESID 114 (N): -0.782 0.575 0.149 -0.012 0.532 0.174 RESID 115 (M): 2.707 0.078 -0.105 0.046 -0.584 0.318 RESID 116 (W): -0.849 0.226 -0.200 0.329 1.378 -0.495 RESID 117 (G): -2.607 ----- -1.184 0.048 ----- 1.731 RESID 118 (K): -1.092 0.083 -0.344 0.973 0.346 0.102 RESID 119 (E): -3.249 0.410 2.213 -0.728 0.847 0.180 RESID 120 (I): -1.875 0.625 0.524 0.869 2.295 -0.099 RESID 121 (P): ----- 0.264 -2.200 -1.654 -2.402 ----- RESID 122 (L): 1.784 0.171 -2.436 -0.981 2.616 -0.820 RESID 123 (H): 5.720 -0.195 -0.542 -1.043 0.251 -0.446 RESID 124 (F): -0.708 0.504 0.623 -0.608 -0.998 -0.157 RESID 125 (R): 1.111 -0.154 -2.257 -0.540 -0.727 -0.092 RESID 126 (K): 5.163 -0.866 0.455 0.377 -0.052 -0.028 RESID 127 (V): 4.651 0.255 0.568 -1.716 1.137 0.790 RESID 128 (V): 0.535 0.262 -0.339 0.581 0.565 0.565 RESID 129 (W): -2.254 -0.243 -2.056 -0.863 2.664 0.024 RESID 130 (G): -3.434 ----- -0.801 0.011 ----- -0.478 RESID 131 (T): 0.467 -0.300 -0.541 1.654 -0.856 0.087 RESID 132 (A): 5.335 0.030 -0.801 -1.423 1.436 -0.527 RESID 133 (D): 2.862 -0.165 0.381 0.918 -1.310 -0.317 RESID 134 (I): 4.525 -0.359 -0.909 0.031 -0.100 0.729 RESID 135 (M): 0.481 -0.228 0.436 1.312 -1.164 -1.162 RESID 136 (I): 0.954 0.532 -0.693 1.290 4.146 -0.064 RESID 137 (G): -2.363 ----- -0.789 1.360 ----- 0.455 RESID 138 (F): 0.305 0.174 -0.686 -0.719 -0.359 -0.649 RESID 139 (A): 0.921 0.135 -0.680 -1.421 1.927 0.664 RESID 140 (R): -2.208 0.089 -2.229 -0.909 0.429 0.057 RESID 141 (G): -0.591 ----- -0.260 -1.151 ----- -0.179 RESID 142 (A): -1.884 0.197 -1.163 -0.346 -0.244 0.253 RESID 143 (H): 5.390 0.702 -2.028 -0.820 -2.016 0.806 RESID 144 (G): 4.563 ----- 0.721 1.748 ----- -2.274 RESID 145 (D): -2.891 -0.143 0.196 -0.540 -1.916 -0.618 RESID 146 (S): 8.039 0.113 -1.578 0.628 -0.205 0.115 RESID 147 (Y): 3.485 0.509 -3.242 -3.630 1.254 -0.726 RESID 148 (P): ----- 0.316 2.078 0.789 -1.655 ----- RESID 149 (F): -2.691 ----- 0.705 -1.029 -0.916 -0.612 RESID 150 (D): -0.879 0.397 0.487 -0.615 2.294 -1.033 RESID 151 (G): 1.023 ----- -1.821 -0.939 ----- 0.881 RESID 152 (P): ----- -0.138 1.620 0.601 -0.612 ----- RESID 153 (G): 5.617 ----- 0.803 -0.826 ----- 3.326 RESID 154 (N): -0.425 -0.121 -0.339 2.155 -0.906 0.811 RESID 155 (T): 7.401 1.402 2.834 -1.065 2.317 1.048 RESID 156 (L): -1.127 0.353 0.225 -0.980 1.601 0.136 RESID 157 (A): -0.970 0.175 0.659 -0.583 1.878 -0.136 RESID 158 (H): -6.459 -0.169 -2.068 1.862 -1.234 0.583 RESID 159 (A): -7.368 0.660 -1.548 0.627 2.550 -2.136 RESID 160 (F): -1.119 -0.207 -0.583 1.530 0.560 -0.041 RESID 161 (A): -0.114 -0.039 -0.457 1.448 -2.279 -0.337 RESID 162 (P): ----- -0.408 -1.911 1.955 2.281 ----- RESID 163 (G): -3.186 ----- -0.548 -0.232 ----- -1.914 RESID 165 (G): -4.915 ----- 1.987 -1.549 ----- 0.774 RESID 166 (L): ----- -0.070 -1.040 -0.207 -0.043 ----- RESID 167 (G): -0.216 ----- 0.509 2.280 ----- 0.256 RESID 168 (G): 10.616 ----- -1.860 1.557 ----- -0.880 RESID 169 (D): 2.551 ----- 0.253 2.027 -2.853 0.545 RESID 170 (A): -0.389 0.311 -0.419 0.321 0.730 -0.084 RESID 171 (H): -0.254 0.251 -1.078 -2.588 0.675 0.725 RESID 172 (F): 2.626 -0.058 0.173 -0.139 -0.884 0.400 RESID 173 (D): 0.843 -0.375 1.073 1.478 -0.080 -0.823 RESID 174 (E): 6.252 ----- -0.756 -1.706 0.612 0.970 RESID 175 (D): -0.284 0.155 0.004 0.649 -1.546 0.373 RESID 176 (E): -2.317 ----- -0.990 -1.750 -4.168 -0.855 RESID 177 (R): 2.843 0.337 -0.193 -1.538 -1.852 -0.695 RESID 178 (W): 4.840 -0.285 -0.295 0.564 -0.966 0.305 RESID 179 (T): -2.290 0.419 0.293 -2.423 0.830 0.482 RESID 180 (D): -2.076 -0.676 -2.095 -2.522 0.006 -0.119 RESID 181 (G): 0.851 ----- -0.807 1.377 ----- 0.082 RESID 182 (S): 0.974 0.005 -1.174 0.117 -0.046 0.573 RESID 183 (S): 0.772 -0.118 -1.227 0.230 3.141 0.024 RESID 184 (L): 1.831 -0.103 -0.430 -0.873 -1.050 0.392 RESID 185 (G): 2.180 ----- -1.229 0.093 ----- 0.085 RESID 186 (I): 0.651 -0.328 -0.524 -1.002 0.065 0.670 RESID 187 (N): 0.163 -0.661 -1.194 2.040 0.653 0.054 RESID 188 (F): 2.734 0.227 -2.135 -0.633 -0.168 0.919 RESID 189 (L): 0.778 -0.359 0.984 -0.181 -1.325 0.294 RESID 190 (Y): ----- -0.055 -0.098 -0.271 2.093 ----- RESID 191 (A): -0.806 0.242 1.324 0.511 0.630 -0.961 RESID 192 (A): 0.046 0.001 -1.141 -0.381 -1.957 0.811 RESID 193 (T): 2.979 -0.287 ----- 1.732 -0.971 0.491 RESID 194 (H): -2.762 -0.122 -1.100 1.550 -2.179 0.103 RESID 195 (A): -1.249 0.207 ----- 0.927 0.207 0.192 RESID 196 (L): -2.754 0.013 -2.050 -1.136 -1.179 -0.203 RESID 197 (G): 1.588 ----- 3.006 0.815 ----- -0.739 RESID 198 (H): 2.208 0.339 1.464 1.024 -1.859 -0.397 RESID 199 (S): 4.150 0.007 -1.011 -2.088 0.375 0.127 RESID 200 (L): -2.444 ----- 0.686 0.536 0.372 -0.113 RESID 201 (G): 2.071 ----- -0.882 -1.125 ----- 0.313 RESID 202 (M): -2.288 0.091 1.279 -0.922 -1.214 0.972 RESID 203 (G): -3.586 ----- 0.469 -0.272 ----- -0.055 RESID 204 (H): -2.843 1.010 -0.044 -1.784 -0.556 -0.353 RESID 205 (S): 0.400 0.128 -1.104 -2.967 0.268 -1.100 RESID 206 (S): -0.069 -1.114 -0.512 4.993 -0.214 -0.563 RESID 207 (D): 3.969 0.286 -0.983 -1.286 -0.694 0.553 RESID 208 (P): ----- 0.029 1.761 -1.082 -0.824 ----- RESID 209 (N): 2.425 0.004 0.862 1.952 0.732 0.454 RESID 210 (A): 3.035 -0.402 1.579 1.450 -1.005 1.028 RESID 211 (V): 6.690 0.324 3.585 -0.384 -1.656 2.600 RESID 212 (M): -2.483 ----- 2.017 0.073 -5.476 0.097 RESID 213 (Y): 5.900 1.263 3.174 0.462 0.907 0.609 RESID 214 (P): ----- -1.085 1.052 1.517 1.137 ----- RESID 215 (T): -5.176 0.072 -0.344 0.307 1.940 -0.963 RESID 216 (Y): -1.859 -0.025 0.260 -0.643 2.521 0.681 RESID 217 (G): -0.465 ----- 1.178 0.928 ----- -0.434 RESID 218 (N): -0.367 -0.067 1.167 0.005 -0.675 -0.031 RESID 219 (G): -0.888 ----- -0.630 -0.067 ----- -0.133 RESID 220 (D): 1.882 ----- ----- ----- ----- -0.179 RESID 221 (P): ----- ----- 0.156 -5.492 -1.253 ----- RESID 222 (Q): -2.170 0.158 -0.317 -0.753 0.608 -0.244 RESID 223 (N): 3.183 0.143 -0.770 -0.502 -0.452 -0.262 RESID 224 (F): 0.312 0.224 -0.810 0.346 1.607 -0.979 RESID 225 (K): -4.283 0.799 0.179 0.343 0.515 -0.317 RESID 226 (L): -3.064 0.176 0.733 0.291 -0.690 -0.028 RESID 227 (S): 4.109 0.151 0.304 -0.219 1.182 1.825 RESID 228 (Q): 3.090 0.725 ----- ----- ----- -0.876 RESID 229 (D): 5.323 -0.015 0.172 0.834 2.533 -0.163 RESID 230 (D): 0.103 -0.103 -0.685 0.152 1.816 -0.032 RESID 231 (I): 0.491 -0.214 -0.075 -0.059 0.469 0.100 RESID 232 (K): -1.522 -0.019 1.450 0.412 0.489 0.101 RESID 233 (G): -1.357 ----- 0.229 0.878 ----- 0.451 RESID 234 (I): 2.827 ----- 0.837 -1.833 -0.861 1.104 RESID 235 (Q): 3.719 0.224 1.620 -1.413 -1.124 -0.495 RESID 236 (K): 5.628 -0.245 0.744 1.001 0.054 0.262 RESID 237 (L): -2.067 -0.312 -0.061 0.664 0.662 -0.578 RESID 238 (Y): -3.915 0.170 -1.105 -0.650 1.633 -1.168 RESID 239 (G): 3.583 ----- -1.957 -0.875 ----- 0.482 RESID 240 (K): -7.650 0.195 0.683 -0.860 0.477 -0.419 RESID 241 (R): -1.080 -0.501 0.430 1.313 -0.280 -0.925 RESID 246 (K): ----- -0.315 -0.807 0.826 -1.062 ----- DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 217 Average Difference: -0.712 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 249 Average Difference: -0.013 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 230 Average Difference: 0.106 +/- 1.139 ppm DATA CS_STAT_INFO CA RMS: 1.328 ppm Count: 235 Average Difference: 0.009 +/- 1.330 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 211 Average Difference: 0.023 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 218 Average Difference: -0.049 +/- 0.691 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.492 -0.185 RESID 2 (Q): C 176.492 176.492 175.510 0.982 RESID 2 (Q): CA 56.749 56.749 56.529 0.220 RESID 2 (Q): CB 28.654 28.654 28.375 0.279 RESID 3 (E): N 121.668 121.668 120.496 1.172 RESID 3 (E): HA 3.789 3.789 4.401 -0.612 RESID 3 (E): C 176.278 176.278 177.711 -1.433 RESID 3 (E): CA 57.059 57.059 56.661 0.398 RESID 3 (E): CB 29.691 29.691 29.737 -0.046 RESID 3 (E): H 8.331 8.331 8.585 -0.254 RESID 4 (A): N 124.493 124.493 123.361 1.132 RESID 4 (A): HA 4.510 4.510 4.215 0.295 RESID 4 (A): C 178.428 178.428 179.657 -1.229 RESID 4 (A): CA 54.677 54.677 54.545 0.131 RESID 4 (A): CB 18.709 18.709 18.241 0.467 RESID 4 (A): H 8.131 8.131 8.384 -0.253 RESID 5 (G): N 108.204 108.204 107.261 0.943 RESID 5 (G): C 174.858 174.858 175.360 -0.502 RESID 5 (G): CA 47.661 47.661 45.723 1.938 RESID 5 (G): H 8.279 8.279 8.561 -0.282 RESID 6 (G): N 108.820 108.820 107.317 1.503 RESID 6 (G): C 174.189 174.189 174.483 -0.294 RESID 6 (G): CA 44.413 44.413 44.473 -0.060 RESID 6 (G): H 8.246 8.246 7.986 0.260 RESID 7 (M): N 119.938 119.938 118.797 1.141 RESID 7 (M): HA 4.659 4.659 4.681 -0.022 RESID 7 (M): C 176.191 176.191 176.617 -0.426 RESID 7 (M): CA 54.799 54.799 54.812 -0.013 RESID 7 (M): CB 33.046 33.046 32.454 0.592 RESID 7 (M): H 8.005 8.005 7.326 0.679 RESID 8 (S): N 118.919 118.919 114.641 4.278 RESID 8 (S): HA 4.239 4.239 4.833 -0.594 RESID 8 (S): C 174.949 174.949 174.956 -0.007 RESID 8 (S): CA 58.160 58.160 56.872 1.288 RESID 8 (S): CB 65.440 65.440 65.121 0.319 RESID 8 (S): H 8.731 8.731 8.408 0.323 RESID 9 (E): N 122.442 122.442 123.082 -0.640 RESID 9 (E): HA 4.321 4.321 4.117 0.204 RESID 9 (E): C 178.604 178.604 178.518 0.086 RESID 9 (E): CA 59.467 59.467 59.596 -0.130 RESID 9 (E): CB 29.176 29.176 29.336 -0.160 RESID 9 (E): H 8.901 8.901 8.940 -0.039 RESID 10 (L): N 120.568 120.568 119.627 0.941 RESID 10 (L): C 179.307 179.307 178.869 0.438 RESID 10 (L): CA 57.480 57.480 58.128 -0.648 RESID 10 (L): CB 41.575 41.575 40.947 0.628 RESID 10 (L): H 8.020 8.020 8.309 -0.289 RESID 11 (Q): N 119.930 119.930 118.462 1.468 RESID 11 (Q): HA 4.134 4.134 4.091 0.043 RESID 11 (Q): C 178.330 178.330 178.663 -0.333 RESID 11 (Q): CA 58.818 58.818 59.523 -0.705 RESID 11 (Q): CB 27.864 27.864 28.704 -0.840 RESID 11 (Q): H 7.811 7.811 7.808 0.003 RESID 12 (W): N 121.031 121.031 120.814 0.217 RESID 12 (W): HA 4.414 4.414 4.391 0.023 RESID 12 (W): C 178.874 178.874 178.109 0.765 RESID 12 (W): CA 60.507 60.507 60.099 0.408 RESID 12 (W): CB 29.387 29.387 29.865 -0.478 RESID 12 (W): H 8.205 8.205 8.240 -0.035 RESID 13 (E): N 121.877 121.877 120.045 1.832 RESID 13 (E): C 179.425 179.425 178.889 0.536 RESID 13 (E): CA 60.037 60.037 59.501 0.536 RESID 13 (E): CB 28.922 28.922 29.777 -0.855 RESID 13 (E): H 8.434 8.434 8.547 -0.113 RESID 14 (Q): N 120.449 120.449 118.275 2.174 RESID 14 (Q): HA 4.238 4.238 3.920 0.318 RESID 14 (Q): C 179.210 179.210 178.464 0.746 RESID 14 (Q): CA 58.882 58.882 58.419 0.464 RESID 14 (Q): CB 27.750 27.750 28.262 -0.512 RESID 14 (Q): H 8.124 8.124 8.368 -0.244 RESID 15 (A): N 123.114 123.114 121.874 1.240 RESID 15 (A): HA 4.390 4.390 4.027 0.363 RESID 15 (A): C 179.352 179.352 179.218 0.134 RESID 15 (A): CA 54.965 54.965 55.461 -0.496 RESID 15 (A): CB 18.663 18.663 18.010 0.653 RESID 15 (A): H 8.344 8.344 7.630 0.714 RESID 16 (Q): N 117.718 117.718 117.898 -0.180 RESID 16 (Q): HA 3.782 3.782 3.931 -0.149 RESID 16 (Q): C 177.719 177.719 178.057 -0.338 RESID 16 (Q): CA 60.281 60.281 58.750 1.531 RESID 16 (Q): CB 28.536 28.536 28.669 -0.133 RESID 16 (Q): H 8.500 8.500 7.608 0.892 RESID 17 (D): N 120.040 120.040 119.973 0.067 RESID 17 (D): HA 4.536 4.536 4.341 0.195 RESID 17 (D): C 177.630 177.630 178.510 -0.880 RESID 17 (D): CA 57.805 57.805 57.270 0.535 RESID 17 (D): CB 41.864 41.864 40.466 1.398 RESID 17 (D): H 7.871 7.871 8.090 -0.219 RESID 18 (Y): N 122.465 122.465 119.946 2.519 RESID 18 (Y): HA 4.190 4.190 4.129 0.061 RESID 18 (Y): C 178.439 178.439 177.818 0.621 RESID 18 (Y): CA 61.846 61.846 60.841 1.005 RESID 18 (Y): CB 39.940 39.940 38.432 1.508 RESID 18 (Y): H 8.244 8.244 8.032 0.212 RESID 19 (L): N 117.635 117.635 118.880 -1.245 RESID 19 (L): HA 4.132 4.132 4.152 -0.020 RESID 19 (L): C 180.940 180.940 177.760 3.180 RESID 19 (L): CA 57.505 57.505 57.191 0.314 RESID 19 (L): CB 40.598 40.598 41.453 -0.855 RESID 19 (L): H 8.713 8.713 7.542 1.171 RESID 20 (K): N 124.594 124.594 116.181 8.413 RESID 20 (K): HA 4.084 4.084 4.114 -0.030 RESID 20 (K): C 178.387 178.387 178.346 0.041 RESID 20 (K): CA 59.805 59.805 58.887 0.918 RESID 20 (K): CB 32.456 32.456 32.144 0.312 RESID 20 (K): H 8.815 8.815 7.445 1.370 RESID 21 (R): N 117.535 117.535 117.540 -0.005 RESID 21 (R): HA 3.719 3.719 4.194 -0.475 RESID 21 (R): C 178.498 178.498 177.710 0.788 RESID 21 (R): CA 59.244 59.244 57.932 1.312 RESID 21 (R): CB 29.441 29.441 29.309 0.132 RESID 21 (R): H 7.810 7.810 7.150 0.660 RESID 22 (F): N 112.113 112.113 118.242 -6.129 RESID 22 (F): HA 4.911 4.911 4.282 0.629 RESID 22 (F): C 174.875 174.875 175.557 -0.682 RESID 22 (F): CA 57.475 57.475 61.099 -3.624 RESID 22 (F): CB 39.169 39.169 39.039 0.130 RESID 22 (F): H 8.010 8.010 7.496 0.514 RESID 23 (Y): N 116.187 116.187 116.255 -0.068 RESID 23 (Y): C 173.455 173.455 175.834 -2.379 RESID 23 (Y): CA 58.427 58.427 55.206 3.221 RESID 23 (Y): CB 39.529 39.529 36.522 3.007 RESID 23 (Y): H 7.680 7.680 7.580 0.100 RESID 24 (L): N 115.570 115.570 119.007 -3.437 RESID 24 (L): HA 4.150 4.150 4.072 0.078 RESID 24 (L): C 176.661 176.661 175.947 0.714 RESID 24 (L): CA 56.152 56.152 57.682 -1.530 RESID 24 (L): CB 36.863 36.863 40.820 -3.957 RESID 24 (L): H 7.238 7.238 8.134 -0.896 RESID 25 (Y): N 119.901 119.901 119.205 0.696 RESID 25 (Y): HA 4.359 4.359 4.847 -0.488 RESID 25 (Y): C 173.784 173.784 173.628 0.156 RESID 25 (Y): CA 58.247 58.247 56.832 1.415 RESID 25 (Y): CB 39.079 39.079 39.455 -0.376 RESID 25 (Y): H 7.845 7.845 8.326 -0.481 RESID 26 (D): N 129.338 129.338 127.269 2.069 RESID 26 (D): HA 4.451 4.451 4.968 -0.517 RESID 26 (D): C 175.282 175.282 175.393 -0.111 RESID 26 (D): CA 52.433 52.433 54.148 -1.715 RESID 26 (D): CB 41.249 41.249 40.518 0.731 RESID 26 (D): H 8.108 8.108 8.366 -0.258 RESID 27 (S): C 175.204 175.204 176.337 -1.133 RESID 27 (S): CA 59.424 59.424 60.534 -1.110 RESID 27 (S): CB 63.535 63.535 63.625 -0.090 RESID 28 (E): N 122.058 122.058 120.215 1.843 RESID 28 (E): HA 4.325 4.325 4.227 0.098 RESID 28 (E): C 177.073 177.073 177.181 -0.108 RESID 28 (E): CA 57.212 57.212 58.592 -1.380 RESID 28 (E): CB 29.570 29.570 29.490 0.080 RESID 28 (E): H 8.255 8.255 8.820 -0.565 RESID 29 (T): N 114.161 114.161 110.293 3.868 RESID 29 (T): HA 4.260 4.260 4.377 -0.117 RESID 29 (T): C 174.591 174.591 173.446 1.145 RESID 29 (T): CA 61.976 61.976 62.138 -0.162 RESID 29 (T): CB 69.385 69.385 68.912 0.473 RESID 29 (T): H 7.498 7.498 7.845 -0.347 RESID 30 (K): HA 4.218 4.218 4.583 -0.365 RESID 30 (K): H 8.218 8.218 7.383 0.835 RESID 31 (N): HA 4.424 4.424 4.768 -0.344 RESID 31 (N): CB 39.133 39.133 41.257 -2.124 RESID 32 (A): N 126.484 126.484 123.027 3.457 RESID 32 (A): HA 4.296 4.296 4.180 0.116 RESID 32 (A): C 178.012 178.012 178.793 -0.781 RESID 32 (A): CA 53.760 53.760 55.158 -1.398 RESID 32 (A): CB 18.770 18.770 18.864 -0.094 RESID 32 (A): H 8.411 8.411 8.756 -0.345 RESID 33 (N): N 116.885 116.885 116.317 0.568 RESID 33 (N): HA 4.698 4.698 4.771 -0.073 RESID 33 (N): C 176.240 176.240 177.314 -1.074 RESID 33 (N): CA 54.187 54.187 55.397 -1.210 RESID 33 (N): CB 38.585 38.585 37.758 0.827 RESID 33 (N): H 8.309 8.309 8.511 -0.202 RESID 34 (S): N 116.836 116.836 116.278 0.558 RESID 34 (S): HA 4.544 4.544 4.280 0.264 RESID 34 (S): C 175.253 175.253 176.250 -0.997 RESID 34 (S): CA 59.583 59.583 60.876 -1.293 RESID 34 (S): CB 63.919 63.919 62.406 1.513 RESID 34 (S): H 8.115 8.115 8.447 -0.332 RESID 35 (L): N 125.355 125.355 123.485 1.870 RESID 35 (L): HA 3.576 3.576 4.163 -0.587 RESID 35 (L): C 177.973 177.973 178.425 -0.452 RESID 35 (L): CA 58.497 58.497 58.114 0.383 RESID 35 (L): CB 40.692 40.692 41.978 -1.286 RESID 35 (L): H 8.312 8.312 8.049 0.263 RESID 36 (E): N 119.201 119.201 119.620 -0.419 RESID 36 (E): HA 3.914 3.914 3.990 -0.076 RESID 36 (E): C 178.141 178.141 178.537 -0.396 RESID 36 (E): CA 59.659 59.659 59.667 -0.008 RESID 36 (E): CB 29.313 29.313 29.476 -0.163 RESID 36 (E): H 8.225 8.225 7.828 0.397 RESID 37 (A): N 120.746 120.746 121.521 -0.775 RESID 37 (A): HA 4.079 4.079 4.043 0.036 RESID 37 (A): C 181.485 181.485 179.816 1.669 RESID 37 (A): CA 55.459 55.459 55.191 0.268 RESID 37 (A): CB 18.167 18.167 18.505 -0.338 RESID 37 (A): H 7.917 7.917 7.490 0.427 RESID 38 (K): N 119.326 119.326 118.514 0.812 RESID 38 (K): HA 4.331 4.331 4.065 0.266 RESID 38 (K): C 177.946 177.946 178.812 -0.866 RESID 38 (K): CA 57.704 57.704 58.719 -1.015 RESID 38 (K): CB 31.800 31.800 31.863 -0.063 RESID 38 (K): H 8.216 8.216 8.183 0.033 RESID 39 (L): N 122.736 122.736 120.448 2.288 RESID 39 (L): HA 3.941 3.941 3.997 -0.056 RESID 39 (L): C 178.819 178.819 178.747 0.072 RESID 39 (L): CA 58.081 58.081 58.196 -0.115 RESID 39 (L): CB 40.628 40.628 41.416 -0.788 RESID 39 (L): H 8.666 8.666 8.093 0.573 RESID 40 (K): N 118.411 118.411 118.574 -0.163 RESID 40 (K): HA 4.638 4.638 3.930 0.708 RESID 40 (K): C 179.329 179.329 178.270 1.059 RESID 40 (K): CA 60.133 60.133 59.969 0.164 RESID 40 (K): CB 31.785 31.785 32.183 -0.398 RESID 40 (K): H 8.227 8.227 7.658 0.569 RESID 41 (E): N 121.329 121.329 117.765 3.564 RESID 41 (E): HA 4.093 4.093 4.127 -0.034 RESID 41 (E): C 178.989 178.989 179.045 -0.056 RESID 41 (E): CA 59.760 59.760 59.200 0.560 RESID 41 (E): CB 29.836 29.836 28.861 0.975 RESID 41 (E): H 7.718 7.718 7.772 -0.054 RESID 42 (M): N 123.817 123.817 119.393 4.424 RESID 42 (M): HA 4.107 4.107 4.400 -0.293 RESID 42 (M): C 177.719 177.719 178.346 -0.627 RESID 42 (M): CA 59.912 59.912 58.667 1.245 RESID 42 (M): CB 30.506 30.506 32.736 -2.230 RESID 42 (M): H 7.657 7.657 7.405 0.252 RESID 43 (Q): N 119.998 119.998 118.611 1.387 RESID 43 (Q): HA 3.805 3.805 4.104 -0.299 RESID 43 (Q): C 177.604 177.604 178.787 -1.183 RESID 43 (Q): CA 59.965 59.965 58.842 1.123 RESID 43 (Q): CB 26.555 26.555 28.018 -1.463 RESID 43 (Q): H 8.910 8.910 7.944 0.966 RESID 44 (K): N 119.165 119.165 118.118 1.047 RESID 44 (K): HA 4.055 4.055 4.255 -0.200 RESID 44 (K): C 179.991 179.991 178.665 1.326 RESID 44 (K): CA 59.561 59.561 58.274 1.287 RESID 44 (K): CB 32.298 32.298 31.558 0.740 RESID 44 (K): H 8.507 8.507 7.657 0.850 RESID 45 (F): N 123.602 123.602 120.190 3.412 RESID 45 (F): HA 3.901 3.901 4.321 -0.420 RESID 45 (F): C 177.606 177.606 176.339 1.267 RESID 45 (F): CA 63.034 63.034 60.870 2.164 RESID 45 (F): CB 39.866 39.866 39.664 0.202 RESID 45 (F): H 8.445 8.445 7.696 0.749 RESID 46 (F): N 112.715 112.715 115.131 -2.416 RESID 46 (F): HA 4.597 4.597 4.642 -0.045 RESID 46 (F): C 175.285 175.285 177.121 -1.836 RESID 46 (F): CA 60.675 60.675 59.917 0.758 RESID 46 (F): CB 39.459 39.459 40.513 -1.054 RESID 46 (F): H 8.272 8.272 8.236 0.036 RESID 47 (G): N 110.438 110.438 107.343 3.095 RESID 47 (G): C 174.935 174.935 174.469 0.466 RESID 47 (G): CA 47.011 47.011 45.322 1.689 RESID 47 (G): H 7.926 7.926 8.405 -0.479 RESID 48 (L): N 121.830 121.830 119.383 2.447 RESID 48 (L): HA 4.924 4.924 4.654 0.270 RESID 48 (L): C 174.009 174.009 175.848 -1.839 RESID 48 (L): CA 51.835 51.835 53.609 -1.774 RESID 48 (L): CB 41.463 41.463 40.947 0.516 RESID 48 (L): H 8.762 8.762 7.619 1.143 RESID 49 (P): HA 4.238 4.238 4.396 -0.158 RESID 49 (P): C 176.874 176.874 176.788 0.086 RESID 49 (P): CA 63.518 63.518 63.741 -0.223 RESID 49 (P): CB 31.079 31.079 31.889 -0.810 RESID 50 (I): N 126.859 126.859 118.179 8.680 RESID 50 (I): HA 4.101 4.101 4.049 0.052 RESID 50 (I): C 176.540 176.540 175.781 0.759 RESID 50 (I): CA 60.956 60.956 62.032 -1.076 RESID 50 (I): CB 36.393 36.393 37.091 -0.698 RESID 50 (I): H 8.548 8.548 7.866 0.682 RESID 51 (T): N 116.443 116.443 117.771 -1.328 RESID 51 (T): HA 4.584 4.584 4.506 0.078 RESID 51 (T): C 176.672 176.672 175.360 1.312 RESID 51 (T): CA 60.979 60.979 61.086 -0.107 RESID 51 (T): CB 71.505 71.505 70.377 1.128 RESID 51 (T): H 8.001 8.001 7.754 0.247 RESID 52 (G): N 112.719 112.719 110.446 2.273 RESID 52 (G): C 170.609 170.609 174.557 -3.948 RESID 52 (G): CA 46.746 46.746 45.796 0.950 RESID 52 (G): H 9.499 9.499 8.552 0.947 RESID 53 (M): N 116.621 116.621 118.843 -2.222 RESID 53 (M): HA 4.023 4.023 4.669 -0.646 RESID 53 (M): C 174.695 174.695 174.881 -0.186 RESID 53 (M): CA 53.460 53.460 54.217 -0.757 RESID 53 (M): CB 35.408 35.408 34.245 1.163 RESID 53 (M): H 7.993 7.993 7.547 0.446 RESID 54 (L): N 122.679 122.679 122.634 0.045 RESID 54 (L): HA 3.751 3.751 4.466 -0.715 RESID 54 (L): C 174.784 174.784 174.723 0.061 RESID 54 (L): CA 55.301 55.301 55.943 -0.642 RESID 54 (L): CB 42.010 42.010 42.564 -0.554 RESID 54 (L): H 7.940 7.940 8.284 -0.344 RESID 55 (N): N 115.797 115.797 118.042 -2.245 RESID 55 (N): HA 4.749 4.749 4.665 0.084 RESID 55 (N): C 175.459 175.459 174.975 0.484 RESID 55 (N): CA 51.843 51.843 53.385 -1.542 RESID 55 (N): CB 40.357 40.357 38.905 1.452 RESID 55 (N): H 6.543 6.543 8.482 -1.939 RESID 56 (S): N 121.507 121.507 117.513 3.994 RESID 56 (S): HA 4.638 4.638 4.447 0.191 RESID 56 (S): C 175.727 175.727 175.513 0.214 RESID 56 (S): CA 57.932 57.932 58.983 -1.051 RESID 56 (S): CB 63.786 63.786 63.756 0.030 RESID 56 (S): H 8.213 8.213 8.053 0.160 RESID 57 (R): N 122.951 122.951 120.829 2.122 RESID 57 (R): HA 4.201 4.201 4.314 -0.113 RESID 57 (R): C 178.560 178.560 178.124 0.436 RESID 57 (R): CA 58.432 58.432 58.819 -0.388 RESID 57 (R): CB 29.105 29.105 30.147 -1.042 RESID 57 (R): H 7.895 7.895 8.512 -0.617 RESID 58 (V): N 118.778 118.778 120.100 -1.322 RESID 58 (V): HA 3.331 3.331 3.570 -0.239 RESID 58 (V): C 177.370 177.370 177.519 -0.149 RESID 58 (V): CA 66.382 66.382 65.867 0.515 RESID 58 (V): CB 32.209 32.209 31.075 1.134 RESID 58 (V): H 7.583 7.583 8.038 -0.455 RESID 59 (I): N 119.159 119.159 117.656 1.503 RESID 59 (I): HA 3.413 3.413 3.702 -0.289 RESID 59 (I): C 177.067 177.067 177.838 -0.771 RESID 59 (I): CA 63.633 63.633 63.025 0.608 RESID 59 (I): CB 36.696 36.696 36.858 -0.162 RESID 59 (I): H 7.323 7.323 8.010 -0.687 RESID 60 (E): N 119.367 119.367 119.177 0.190 RESID 60 (E): HA 3.738 3.738 3.964 -0.226 RESID 60 (E): C 179.978 179.978 179.155 0.823 RESID 60 (E): CA 59.258 59.258 59.627 -0.369 RESID 60 (E): CB 29.388 29.388 29.352 0.036 RESID 60 (E): H 7.879 7.879 7.503 0.376 RESID 61 (I): N 118.816 118.816 114.964 3.852 RESID 61 (I): HA 3.439 3.439 3.917 -0.478 RESID 61 (I): C 179.033 179.033 176.320 2.713 RESID 61 (I): CA 64.838 64.838 63.874 0.964 RESID 61 (I): CB 36.899 36.899 37.807 -0.908 RESID 61 (I): H 7.246 7.246 7.170 0.076 RESID 62 (M): N 119.986 119.986 116.798 3.188 RESID 62 (M): HA 3.444 3.444 4.281 -0.837 RESID 62 (M): C 176.185 176.185 177.699 -1.514 RESID 62 (M): CA 59.014 59.014 56.950 2.064 RESID 62 (M): CB 31.250 31.250 32.527 -1.277 RESID 62 (M): H 7.835 7.835 7.191 0.644 RESID 63 (Q): N 116.163 116.163 115.550 0.613 RESID 63 (Q): HA 4.278 4.278 4.208 0.070 RESID 63 (Q): C 176.727 176.727 176.582 0.145 RESID 63 (Q): CA 56.138 56.138 56.484 -0.346 RESID 63 (Q): CB 29.066 29.066 29.583 -0.517 RESID 63 (Q): H 7.454 7.454 7.616 -0.162 RESID 64 (K): N 121.430 121.430 121.048 0.382 RESID 64 (K): HA 4.543 4.543 4.483 0.060 RESID 64 (K): C 174.724 174.724 174.879 -0.155 RESID 64 (K): CA 55.517 55.517 54.261 1.256 RESID 64 (K): CB 31.597 31.597 32.567 -0.970 RESID 64 (K): H 7.483 7.483 7.557 -0.074 RESID 65 (P): HA 2.436 2.436 4.511 -2.075 RESID 65 (P): C 176.158 176.158 175.935 0.223 RESID 65 (P): CA 62.888 62.888 63.098 -0.210 RESID 65 (P): CB 31.833 31.833 32.479 -0.646 RESID 66 (R): N 112.697 112.697 120.658 -7.961 RESID 66 (R): HA 4.408 4.408 4.555 -0.147 RESID 66 (R): C 174.478 174.478 174.137 0.341 RESID 66 (R): CA 54.636 54.636 56.734 -2.098 RESID 66 (R): CB 34.673 34.673 31.819 2.854 RESID 66 (R): H 8.146 8.146 8.736 -0.590 RESID 67 (C): N 121.740 121.740 115.787 5.953 RESID 67 (C): HA 4.440 4.440 4.817 -0.377 RESID 67 (C): C 175.659 175.659 175.135 0.524 RESID 67 (C): CA 59.195 59.195 56.488 2.707 RESID 67 (C): CB 30.206 30.206 32.006 -1.800 RESID 67 (C): H 7.757 7.757 7.875 -0.118 RESID 68 (G): N 116.217 116.217 110.855 5.362 RESID 68 (G): C 172.210 172.210 173.702 -1.492 RESID 68 (G): CA 46.559 46.559 45.161 1.398 RESID 68 (G): H 9.704 9.704 9.320 0.384 RESID 69 (V): N 126.372 126.372 121.287 5.085 RESID 69 (V): HA 3.831 3.831 4.475 -0.644 RESID 69 (V): C 173.538 173.538 174.637 -1.099 RESID 69 (V): CA 61.368 61.368 57.846 3.522 RESID 69 (V): CB 32.523 32.523 32.888 -0.365 RESID 69 (V): H 9.113 9.113 7.446 1.667 RESID 70 (P): HA 4.950 4.950 5.102 -0.152 RESID 70 (P): C 175.019 175.019 176.736 -1.717 RESID 70 (P): CA 63.348 63.348 62.690 0.659 RESID 70 (P): CB 32.358 32.358 33.199 -0.841 RESID 71 (D): N 118.986 118.986 118.239 0.747 RESID 71 (D): HA 4.433 4.433 4.805 -0.372 RESID 71 (D): C 175.166 175.166 174.585 0.581 RESID 71 (D): CA 55.368 55.368 54.004 1.364 RESID 71 (D): CB 39.864 39.864 42.145 -2.280 RESID 71 (D): H 8.054 8.054 8.805 -0.751 RESID 72 (V): N 112.953 112.953 114.442 -1.489 RESID 72 (V): HA 4.296 4.296 4.458 -0.162 RESID 72 (V): C 174.330 174.330 174.223 0.107 RESID 72 (V): CA 59.645 59.645 60.151 -0.506 RESID 72 (V): CB 33.872 33.872 33.721 0.152 RESID 72 (V): H 6.430 6.430 7.471 -1.041 RESID 73 (A): N 125.869 125.869 129.759 -3.890 RESID 73 (A): HA 4.305 4.305 4.532 -0.227 RESID 73 (A): C 177.382 177.382 176.178 1.204 RESID 73 (A): CA 52.049 52.049 51.430 0.619 RESID 73 (A): CB 19.951 19.951 20.362 -0.411 RESID 73 (A): H 8.177 8.177 8.044 0.133 RESID 74 (E): N 120.724 120.724 119.025 1.699 RESID 74 (E): HA 4.103 4.103 4.414 -0.311 RESID 74 (E): C 176.246 176.246 175.245 1.001 RESID 74 (E): CA 56.792 56.792 56.392 0.400 RESID 74 (E): CB 29.785 29.785 31.510 -1.725 RESID 74 (E): H 8.381 8.381 8.371 0.010 RESID 75 (Y): N 121.473 121.473 123.893 -2.420 RESID 75 (Y): HA 4.445 4.445 4.189 0.256 RESID 75 (Y): C 175.633 175.633 173.655 1.978 RESID 75 (Y): CA 58.327 58.327 58.948 -0.621 RESID 75 (Y): CB 38.413 38.413 38.173 0.240 RESID 75 (Y): H 8.065 8.065 8.464 -0.399 RESID 76 (S): N 117.860 117.860 118.540 -0.680 RESID 76 (S): HA 3.886 3.886 4.550 -0.664 RESID 76 (S): C 173.859 173.859 173.947 -0.088 RESID 76 (S): CA 58.250 58.250 57.474 0.776 RESID 76 (S): CB 64.117 64.117 64.796 -0.679 RESID 76 (S): H 7.748 7.748 7.999 -0.251 RESID 77 (L): N 123.789 123.789 126.742 -2.953 RESID 77 (L): HA 4.146 4.146 4.413 -0.267 RESID 77 (L): C 176.451 176.451 175.835 0.616 RESID 77 (L): CA 55.464 55.464 54.421 1.043 RESID 77 (L): CB 41.957 41.957 39.188 2.768 RESID 77 (L): H 7.979 7.979 8.741 -0.762 RESID 78 (F): N 119.275 119.275 123.164 -3.889 RESID 78 (F): HA 4.876 4.876 4.275 0.601 RESID 78 (F): C 173.844 173.844 175.193 -1.349 RESID 78 (F): CA 55.372 55.372 56.879 -1.507 RESID 78 (F): CB 39.164 39.164 38.417 0.747 RESID 78 (F): H 7.827 7.827 8.085 -0.258 RESID 79 (P): HA 4.356 4.356 4.371 -0.015 RESID 79 (P): C 176.433 176.433 175.657 0.776 RESID 79 (P): CA 63.850 63.850 62.288 1.562 RESID 79 (P): CB 31.692 31.692 32.459 -0.767 RESID 80 (N): N 118.057 118.057 119.526 -1.469 RESID 80 (N): HA 4.647 4.647 4.365 0.282 RESID 80 (N): C 174.305 174.305 174.673 -0.368 RESID 80 (N): CA 52.860 52.860 54.380 -1.520 RESID 80 (N): CB 39.583 39.583 37.873 1.710 RESID 80 (N): H 8.068 8.068 8.535 -0.467 RESID 81 (S): HA 4.565 4.565 4.203 0.362 RESID 81 (S): CA 56.800 56.800 58.909 -2.109 RESID 81 (S): CB 63.128 63.128 63.526 -0.398 RESID 82 (P): HA 4.461 4.461 4.481 -0.020 RESID 82 (P): C 174.589 174.589 176.499 -1.910 RESID 82 (P): CA 63.646 63.646 64.783 -1.137 RESID 82 (P): CB 31.254 31.254 32.186 -0.932 RESID 83 (K): N 114.578 114.578 118.524 -3.946 RESID 83 (K): HA 4.153 4.153 4.472 -0.319 RESID 83 (K): C 175.308 175.308 176.398 -1.090 RESID 83 (K): CA 54.407 54.407 55.138 -0.731 RESID 83 (K): CB 34.418 34.418 33.681 0.737 RESID 83 (K): H 7.356 7.356 7.493 -0.137 RESID 84 (W): N 122.455 122.455 121.699 0.756 RESID 84 (W): HA 4.020 4.020 4.448 -0.428 RESID 84 (W): C 177.636 177.636 177.020 0.616 RESID 84 (W): CA 57.471 57.471 58.473 -1.002 RESID 84 (W): CB 30.318 30.318 29.924 0.394 RESID 84 (W): H 8.050 8.050 8.159 -0.109 RESID 85 (T): N 113.501 113.501 115.241 -1.740 RESID 85 (T): HA 4.573 4.573 4.437 0.136 RESID 85 (T): C 174.757 174.757 174.797 -0.040 RESID 85 (T): CA 62.130 62.130 61.188 0.942 RESID 85 (T): CB 69.107 69.107 69.733 -0.626 RESID 85 (T): H 8.861 8.861 8.555 0.306 RESID 86 (S): N 117.270 117.270 118.178 -0.908 RESID 86 (S): HA 4.741 4.741 4.605 0.136 RESID 86 (S): C 173.457 173.457 174.359 -0.902 RESID 86 (S): CA 56.739 56.739 58.123 -1.384 RESID 86 (S): CB 64.717 64.717 64.471 0.247 RESID 86 (S): H 7.743 7.743 8.177 -0.434 RESID 87 (K): N 120.329 120.329 119.666 0.663 RESID 87 (K): HA 4.229 4.229 4.389 -0.160 RESID 87 (K): CA 57.592 57.592 56.620 0.972 RESID 87 (K): CB 32.123 32.123 33.246 -1.123 RESID 87 (K): H 8.285 8.285 8.173 0.112 RESID 88 (V): N 117.531 117.531 118.214 -0.683 RESID 88 (V): HA 4.655 4.655 4.473 0.182 RESID 88 (V): C 174.868 174.868 173.692 1.176 RESID 88 (V): CA 60.095 60.095 60.539 -0.444 RESID 88 (V): CB 33.695 33.695 35.434 -1.739 RESID 88 (V): H 7.428 7.428 7.244 0.184 RESID 89 (V): N 131.452 131.452 126.127 5.325 RESID 89 (V): HA 4.159 4.159 3.912 0.247 RESID 89 (V): C 175.758 175.758 174.595 1.163 RESID 89 (V): CA 60.721 60.721 59.958 0.763 RESID 89 (V): CB 34.173 34.173 32.965 1.208 RESID 89 (V): H 8.603 8.603 8.640 -0.037 RESID 90 (T): N 118.206 118.206 117.293 0.913 RESID 90 (T): HA 5.649 5.649 5.510 0.139 RESID 90 (T): C 174.579 174.579 173.659 0.920 RESID 90 (T): CA 58.959 58.959 59.183 -0.224 RESID 90 (T): CB 72.288 72.288 72.285 0.003 RESID 90 (T): H 9.021 9.021 8.012 1.009 RESID 91 (Y): N 118.117 118.117 117.007 1.110 RESID 91 (Y): HA 5.698 5.698 5.505 0.193 RESID 91 (Y): C 171.233 171.233 172.668 -1.435 RESID 91 (Y): CA 55.432 55.432 55.886 -0.454 RESID 91 (Y): CB 42.260 42.260 41.281 0.979 RESID 91 (Y): H 8.555 8.555 8.201 0.354 RESID 92 (R): N 120.252 120.252 120.255 -0.003 RESID 92 (R): HA 4.697 4.697 4.668 0.029 RESID 92 (R): C 173.932 173.932 174.814 -0.882 RESID 92 (R): CA 54.841 54.841 54.696 0.145 RESID 92 (R): CB 34.686 34.686 34.517 0.169 RESID 92 (R): H 8.520 8.520 8.712 -0.192 RESID 93 (I): N 128.305 128.305 127.035 1.270 RESID 93 (I): HA 4.632 4.632 4.237 0.395 RESID 93 (I): C 175.468 175.468 176.318 -0.850 RESID 93 (I): CA 61.228 61.228 62.557 -1.329 RESID 93 (I): CB 37.225 37.225 38.235 -1.010 RESID 93 (I): H 8.886 8.886 8.742 0.144 RESID 94 (V): N 126.647 126.647 127.988 -1.341 RESID 94 (V): HA 3.996 3.996 4.136 -0.140 RESID 94 (V): C 175.670 175.670 176.019 -0.349 RESID 94 (V): CA 63.414 63.414 63.968 -0.553 RESID 94 (V): CB 33.019 33.019 32.672 0.347 RESID 94 (V): H 9.517 9.517 8.817 0.700 RESID 95 (S): N 113.398 113.398 112.906 0.492 RESID 95 (S): HA 4.701 4.701 4.791 -0.090 RESID 95 (S): C 170.684 170.684 172.845 -2.161 RESID 95 (S): CA 56.945 56.945 57.164 -0.219 RESID 95 (S): CB 65.276 65.276 64.683 0.593 RESID 95 (S): H 7.463 7.463 7.437 0.026 RESID 96 (Y): N 116.512 116.512 119.306 -2.794 RESID 96 (Y): HA 4.264 4.264 5.050 -0.786 RESID 96 (Y): C 174.856 174.856 174.657 0.199 RESID 96 (Y): CA 58.637 58.637 56.210 2.427 RESID 96 (Y): CB 41.163 41.163 40.201 0.962 RESID 96 (Y): H 8.240 8.240 8.196 0.044 RESID 97 (T): CA 57.798 57.798 62.157 -4.359 RESID 97 (T): CB 67.420 67.420 69.633 -2.213 RESID 98 (R): N 128.156 128.156 124.044 4.112 RESID 98 (R): HA 4.325 4.325 4.287 0.038 RESID 98 (R): C 177.625 177.625 176.203 1.422 RESID 98 (R): CA 57.214 57.214 58.105 -0.891 RESID 98 (R): CB 29.480 29.480 29.806 -0.327 RESID 98 (R): H 8.914 8.914 8.842 0.072 RESID 99 (D): N 120.592 120.592 118.114 2.478 RESID 99 (D): HA 4.381 4.381 4.622 -0.241 RESID 99 (D): C 175.679 175.679 175.368 0.311 RESID 99 (D): CA 56.436 56.436 54.825 1.611 RESID 99 (D): CB 42.370 42.370 41.550 0.820 RESID 99 (D): H 8.708 8.708 8.381 0.327 RESID 100 (L): N 116.829 116.829 119.385 -2.556 RESID 100 (L): HA 4.956 4.956 4.706 0.250 RESID 100 (L): C 173.335 173.335 174.191 -0.856 RESID 100 (L): CA 51.037 51.037 51.852 -0.815 RESID 100 (L): CB 46.267 46.267 44.011 2.256 RESID 100 (L): H 6.916 6.916 7.098 -0.182 RESID 102 (H): HA 4.175 4.175 4.143 0.032 RESID 102 (H): C 177.649 177.649 177.337 0.312 RESID 102 (H): CA 58.673 58.673 59.533 -0.860 RESID 102 (H): CB 28.434 28.434 30.196 -1.762 RESID 103 (I): N 115.170 115.170 118.792 -3.622 RESID 103 (I): HA 4.173 4.173 3.865 0.308 RESID 103 (I): C 177.214 177.214 177.150 0.064 RESID 103 (I): CA 63.165 63.165 63.398 -0.233 RESID 103 (I): CB 37.765 37.765 37.656 0.109 RESID 103 (I): H 8.234 8.234 8.193 0.041 RESID 104 (T): N 119.374 119.374 117.339 2.035 RESID 104 (T): HA 4.045 4.045 3.993 0.052 RESID 104 (T): C 175.612 175.612 176.708 -1.096 RESID 104 (T): CA 66.568 66.568 67.288 -0.720 RESID 104 (T): CB 68.077 68.077 68.665 -0.588 RESID 104 (T): H 6.947 6.947 7.598 -0.651 RESID 105 (V): N 123.263 123.263 121.145 2.118 RESID 105 (V): HA 3.438 3.438 3.147 0.291 RESID 105 (V): C 177.322 177.322 177.109 0.213 RESID 105 (V): CA 67.947 67.947 67.084 0.863 RESID 105 (V): CB 31.269 31.269 31.606 -0.337 RESID 105 (V): H 7.407 7.407 8.128 -0.721 RESID 106 (D): N 119.972 119.972 120.009 -0.037 RESID 106 (D): HA 4.322 4.322 4.418 -0.096 RESID 106 (D): C 179.747 179.747 178.110 1.637 RESID 106 (D): CA 58.235 58.235 57.315 0.920 RESID 106 (D): CB 40.362 40.362 40.860 -0.498 RESID 106 (D): H 8.627 8.627 8.167 0.460 RESID 107 (R): N 121.033 121.033 118.591 2.442 RESID 107 (R): HA 4.178 4.178 4.108 0.070 RESID 107 (R): C 179.485 179.485 178.496 0.989 RESID 107 (R): CA 59.580 59.580 58.953 0.627 RESID 107 (R): CB 30.208 30.208 29.777 0.431 RESID 107 (R): H 8.356 8.356 7.890 0.466 RESID 108 (L): N 121.463 121.463 121.084 0.379 RESID 108 (L): HA 4.305 4.305 4.213 0.092 RESID 108 (L): C 178.852 178.852 178.807 0.045 RESID 108 (L): CA 57.882 57.882 57.623 0.259 RESID 108 (L): CB 41.315 41.315 41.372 -0.057 RESID 108 (L): H 8.790 8.790 7.927 0.863 RESID 109 (V): N 120.233 120.233 117.027 3.206 RESID 109 (V): HA 3.400 3.400 3.724 -0.324 RESID 109 (V): C 177.019 177.019 177.766 -0.747 RESID 109 (V): CA 68.046 68.046 66.436 1.609 RESID 109 (V): CB 31.189 31.189 30.592 0.597 RESID 109 (V): H 8.787 8.787 7.865 0.922 RESID 110 (S): N 112.862 112.862 116.084 -3.222 RESID 110 (S): HA 4.300 4.300 3.963 0.337 RESID 110 (S): C 176.770 176.770 176.835 -0.065 RESID 110 (S): CA 61.744 61.744 62.014 -0.270 RESID 110 (S): CB 62.742 62.742 62.753 -0.011 RESID 110 (S): H 7.605 7.605 7.816 -0.211 RESID 111 (K): N 122.319 122.319 122.009 0.310 RESID 111 (K): HA 4.061 4.061 4.020 0.041 RESID 111 (K): C 178.309 178.309 178.352 -0.043 RESID 111 (K): CA 59.814 59.814 59.244 0.570 RESID 111 (K): CB 32.509 32.509 32.515 -0.006 RESID 111 (K): H 8.156 8.156 7.967 0.189 RESID 112 (A): N 124.147 124.147 120.508 3.639 RESID 112 (A): HA 4.099 4.099 4.322 -0.223 RESID 112 (A): C 179.445 179.445 178.760 0.685 RESID 112 (A): CA 55.226 55.226 53.986 1.240 RESID 112 (A): CB 19.974 19.974 19.325 0.650 RESID 112 (A): H 8.278 8.278 7.382 0.896 RESID 113 (L): N 116.195 116.195 120.239 -4.044 RESID 113 (L): HA 3.751 3.751 4.028 -0.277 RESID 113 (L): C 179.537 179.537 177.822 1.715 RESID 113 (L): CA 57.744 57.744 58.016 -0.272 RESID 113 (L): CB 40.555 40.555 41.918 -1.363 RESID 113 (L): H 8.021 8.021 8.520 -0.499 RESID 114 (N): N 116.570 116.570 117.316 -0.746 RESID 114 (N): HA 4.546 4.546 3.971 0.575 RESID 114 (N): C 177.136 177.136 177.046 0.090 RESID 114 (N): CA 55.764 55.764 55.907 -0.143 RESID 114 (N): CB 38.623 38.623 38.175 0.448 RESID 114 (N): H 8.212 8.212 8.110 0.102 RESID 115 (M): N 122.055 122.055 119.867 2.188 RESID 115 (M): HA 4.010 4.010 3.951 0.059 RESID 115 (M): C 177.681 177.681 178.089 -0.408 RESID 115 (M): CA 59.445 59.445 59.257 0.188 RESID 115 (M): CB 31.616 31.616 32.351 -0.735 RESID 115 (M): H 7.937 7.937 7.527 0.410 RESID 116 (W): N 117.115 117.115 119.042 -1.927 RESID 116 (W): HA 4.518 4.518 4.195 0.323 RESID 116 (W): C 179.054 179.054 179.404 -0.350 RESID 116 (W): CA 59.511 59.511 59.502 0.009 RESID 116 (W): CB 30.873 30.873 29.165 1.708 RESID 116 (W): H 6.783 6.783 7.531 -0.748 RESID 117 (G): N 104.511 104.511 106.468 -1.957 RESID 117 (G): C 175.035 175.035 176.118 -1.083 RESID 117 (G): CA 46.997 46.997 46.773 0.224 RESID 117 (G): H 9.302 9.302 7.547 1.755 RESID 118 (K): N 118.580 118.580 119.654 -1.074 RESID 118 (K): HA 4.207 4.207 4.093 0.114 RESID 118 (K): C 177.235 177.235 177.489 -0.254 RESID 118 (K): CA 57.891 57.891 57.752 0.139 RESID 118 (K): CB 31.905 31.905 32.067 -0.162 RESID 118 (K): H 7.940 7.940 7.951 -0.011 RESID 119 (E): N 113.749 113.749 117.619 -3.870 RESID 119 (E): HA 4.838 4.838 4.357 0.481 RESID 119 (E): C 178.024 178.024 175.591 2.433 RESID 119 (E): CA 55.275 55.275 55.924 -0.649 RESID 119 (E): CB 30.686 30.686 29.711 0.975 RESID 119 (E): H 7.763 7.763 7.572 0.191 RESID 120 (I): N 111.144 111.144 112.889 -1.745 RESID 120 (I): HA 5.371 5.371 4.743 0.628 RESID 120 (I): C 174.033 174.033 173.754 0.279 RESID 120 (I): CA 58.454 58.454 57.573 0.881 RESID 120 (I): CB 41.929 41.929 40.496 1.433 RESID 120 (I): H 7.518 7.518 7.590 -0.072 RESID 121 (P): HA 4.662 4.662 4.399 0.263 RESID 121 (P): C 174.784 174.784 177.052 -2.268 RESID 121 (P): CA 62.015 62.015 63.625 -1.610 RESID 121 (P): CB 29.385 29.385 31.747 -2.362 RESID 122 (L): N 121.531 121.531 118.930 2.601 RESID 122 (L): HA 4.339 4.339 4.298 0.041 RESID 122 (L): C 173.977 173.977 176.368 -2.391 RESID 122 (L): CA 54.558 54.558 55.701 -1.143 RESID 122 (L): CB 45.399 45.399 42.935 2.464 RESID 122 (L): H 6.847 6.847 7.680 -0.833 RESID 123 (H): N 121.054 121.054 115.564 5.490 RESID 123 (H): HA 4.607 4.607 4.827 -0.220 RESID 123 (H): C 172.820 172.820 173.220 -0.400 RESID 123 (H): CA 54.509 54.509 55.391 -0.882 RESID 123 (H): CB 33.110 33.110 32.979 0.131 RESID 123 (H): H 7.760 7.760 8.265 -0.505 RESID 124 (F): N 120.465 120.465 122.354 -1.889 RESID 124 (F): HA 5.834 5.834 5.460 0.374 RESID 124 (F): C 175.677 175.677 175.017 0.660 RESID 124 (F): CA 56.292 56.292 56.949 -0.657 RESID 124 (F): CB 41.822 41.822 42.664 -0.842 RESID 124 (F): H 8.306 8.306 8.543 -0.237 RESID 125 (R): N 124.008 124.008 122.810 1.198 RESID 125 (R): HA 4.711 4.711 4.812 -0.101 RESID 125 (R): C 172.901 172.901 175.278 -2.377 RESID 125 (R): CA 54.274 54.274 54.723 -0.449 RESID 125 (R): CB 33.822 33.822 34.420 -0.598 RESID 125 (R): H 8.426 8.426 9.170 -0.744 RESID 126 (K): N 130.004 130.004 124.126 5.878 RESID 126 (K): HA 3.383 3.383 4.223 -0.840 RESID 126 (K): C 176.126 176.126 175.918 0.208 RESID 126 (K): CA 56.181 56.181 55.764 0.417 RESID 126 (K): CB 33.027 33.027 33.596 -0.570 RESID 126 (K): H 8.481 8.481 8.594 -0.113 RESID 127 (V): N 125.288 125.288 120.586 4.702 RESID 127 (V): HA 4.505 4.505 4.169 0.336 RESID 127 (V): C 175.565 175.565 174.988 0.577 RESID 127 (V): CA 59.949 59.949 62.008 -2.059 RESID 127 (V): CB 34.362 34.362 32.102 2.260 RESID 127 (V): H 8.721 8.721 8.262 0.459 RESID 128 (V): N 117.467 117.467 120.669 -3.202 RESID 128 (V): HA 4.329 4.329 4.051 0.278 RESID 128 (V): C 174.622 174.622 174.966 -0.344 RESID 128 (V): CA 62.118 62.118 61.081 1.036 RESID 128 (V): CB 32.510 32.510 32.141 0.369 RESID 128 (V): H 8.406 8.406 8.116 0.290 RESID 129 (W): N 119.986 119.986 120.792 -0.806 RESID 129 (W): HA 4.716 4.716 4.815 -0.099 RESID 129 (W): C 174.536 174.536 176.094 -1.558 RESID 129 (W): CA 55.917 55.917 56.922 -1.005 RESID 129 (W): CB 32.014 32.014 30.025 1.989 RESID 129 (W): H 7.435 7.435 7.221 0.214 RESID 130 (G): N 109.900 109.900 114.053 -4.153 RESID 130 (G): C 173.187 173.187 173.690 -0.503 RESID 130 (G): CA 44.480 44.480 44.567 -0.087 RESID 130 (G): H 8.006 8.006 8.309 -0.303 RESID 131 (T): N 116.142 116.142 116.152 -0.010 RESID 131 (T): HA 4.162 4.162 4.612 -0.450 RESID 131 (T): C 172.766 172.766 173.836 -1.070 RESID 131 (T): CA 63.212 63.212 61.440 1.772 RESID 131 (T): CB 69.308 69.308 70.101 -0.793 RESID 131 (T): H 8.233 8.233 8.237 -0.004 RESID 132 (A): N 129.807 129.807 123.528 6.279 RESID 132 (A): HA 4.516 4.516 4.481 0.035 RESID 132 (A): C 175.358 175.358 176.301 -0.943 RESID 132 (A): CA 49.366 49.366 50.473 -1.107 RESID 132 (A): CB 22.798 22.798 21.462 1.336 RESID 132 (A): H 7.962 7.962 8.095 -0.133 RESID 133 (D): N 122.896 122.896 119.768 3.128 RESID 133 (D): HA 4.421 4.421 4.546 -0.125 RESID 133 (D): C 177.314 177.314 177.031 0.283 RESID 133 (D): CA 57.919 57.919 57.362 0.557 RESID 133 (D): CB 40.471 40.471 41.736 -1.265 RESID 133 (D): H 8.251 8.251 8.561 -0.310 RESID 134 (I): N 125.472 125.472 121.248 4.224 RESID 134 (I): HA 4.143 4.143 4.492 -0.349 RESID 134 (I): C 174.201 174.201 175.002 -0.801 RESID 134 (I): CA 61.271 61.271 60.916 0.355 RESID 134 (I): CB 38.710 38.710 37.861 0.849 RESID 134 (I): H 8.802 8.802 8.313 0.489 RESID 135 (M): N 127.265 127.265 128.189 -0.924 RESID 135 (M): HA 5.192 5.192 5.267 -0.075 RESID 135 (M): C 176.206 176.206 175.778 0.428 RESID 135 (M): CA 53.626 53.626 55.021 -1.395 RESID 135 (M): CB 32.639 32.639 34.501 -1.862 RESID 135 (M): H 7.418 7.418 8.197 -0.779 RESID 136 (I): N 125.440 125.440 123.945 1.495 RESID 136 (I): HA 5.589 5.589 4.943 0.646 RESID 136 (I): C 175.190 175.190 175.766 -0.576 RESID 136 (I): CA 60.108 60.108 58.466 1.642 RESID 136 (I): CB 40.940 40.940 36.425 4.514 RESID 136 (I): H 9.124 9.124 8.809 0.315 RESID 137 (G): N 112.211 112.211 114.576 -2.365 RESID 137 (G): C 170.855 170.855 171.650 -0.795 RESID 137 (G): CA 45.405 45.405 43.855 1.550 RESID 137 (G): H 8.594 8.594 8.065 0.529 RESID 138 (F): N 119.463 119.463 118.771 0.692 RESID 138 (F): HA 5.496 5.496 4.944 0.552 RESID 138 (F): C 175.186 175.186 175.700 -0.514 RESID 138 (F): CA 55.995 55.995 56.704 -0.709 RESID 138 (F): CB 41.442 41.442 41.330 0.112 RESID 138 (F): H 7.857 7.857 8.262 -0.405 RESID 139 (A): N 123.914 123.914 124.774 -0.860 RESID 139 (A): HA 4.731 4.731 4.619 0.112 RESID 139 (A): C 174.613 174.613 175.074 -0.461 RESID 139 (A): CA 51.035 51.035 52.217 -1.182 RESID 139 (A): CB 22.472 22.472 20.713 1.759 RESID 139 (A): H 8.955 8.955 8.344 0.611 RESID 140 (R): N 118.339 118.339 120.139 -1.800 RESID 140 (R): HA 5.106 5.106 4.841 0.265 RESID 140 (R): C 176.201 176.201 178.381 -2.180 RESID 140 (R): CA 54.166 54.166 54.903 -0.737 RESID 140 (R): CB 33.469 33.469 32.606 0.863 RESID 140 (R): H 8.546 8.546 8.538 0.008 RESID 141 (G): N 108.916 108.916 108.914 0.002 RESID 141 (G): C 175.595 175.595 175.000 0.595 RESID 141 (G): CA 46.290 46.290 47.311 -1.021 RESID 141 (G): H 8.989 8.989 9.304 -0.315 RESID 142 (A): N 121.448 121.448 121.434 0.014 RESID 142 (A): HA 4.408 4.408 4.478 -0.070 RESID 142 (A): C 177.027 177.027 177.663 -0.636 RESID 142 (A): CA 53.277 53.277 52.096 1.181 RESID 142 (A): CB 17.964 17.964 18.148 -0.183 RESID 142 (A): H 8.642 8.642 8.189 0.453 RESID 143 (H): N 120.356 120.356 115.968 4.388 RESID 143 (H): HA 5.157 5.157 4.475 0.682 RESID 143 (H): C 174.303 174.303 176.331 -2.028 RESID 143 (H): CA 55.453 55.453 56.429 -0.976 RESID 143 (H): CB 27.791 27.791 30.088 -2.297 RESID 143 (H): H 8.990 8.990 8.214 0.776 RESID 144 (G): N 112.517 112.517 107.606 4.911 RESID 144 (G): C 173.758 173.758 172.931 0.827 RESID 144 (G): CA 46.095 46.095 44.550 1.545 RESID 144 (G): H 5.175 5.175 7.668 -2.493 RESID 145 (D): N 117.762 117.762 118.090 -0.328 RESID 145 (D): HA 4.698 4.698 4.637 0.061 RESID 145 (D): C 175.851 175.851 174.892 0.959 RESID 145 (D): CA 51.959 51.959 53.129 -1.170 RESID 145 (D): CB 41.799 41.799 42.405 -0.606 RESID 145 (D): H 7.096 7.096 7.526 -0.430 RESID 146 (S): N 125.540 125.540 115.028 10.512 RESID 146 (S): HA 4.204 4.204 4.394 -0.190 RESID 146 (S): C 172.319 172.319 173.491 -1.172 RESID 146 (S): CA 58.862 58.862 59.112 -0.250 RESID 146 (S): CB 62.933 62.933 63.710 -0.777 RESID 146 (S): H 8.261 8.261 8.288 -0.027 RESID 147 (Y): N 120.757 120.757 116.927 3.830 RESID 147 (Y): HA 4.822 4.822 4.211 0.611 RESID 147 (Y): C 170.372 170.372 173.403 -3.031 RESID 147 (Y): CA 53.268 53.268 57.904 -4.636 RESID 147 (Y): CB 38.296 38.296 38.264 0.032 RESID 147 (Y): H 7.450 7.450 8.434 -0.984 RESID 148 (P): HA 4.872 4.872 4.298 0.574 RESID 148 (P): C 179.009 179.009 176.313 2.696 RESID 148 (P): CA 63.375 63.375 62.206 1.169 RESID 148 (P): CB 30.909 30.909 32.080 -1.171 RESID 149 (F): N 120.514 120.514 118.422 2.092 RESID 149 (F): C 176.813 176.813 175.954 0.859 RESID 149 (F): CA 58.453 58.453 59.597 -1.144 RESID 149 (F): CB 38.573 38.573 38.536 0.037 RESID 149 (F): H 8.024 8.024 7.618 0.406 RESID 150 (D): N 115.555 115.555 116.751 -1.196 RESID 150 (D): HA 4.839 4.839 4.309 0.530 RESID 150 (D): C 177.007 177.007 175.982 1.025 RESID 150 (D): CA 53.871 53.871 55.141 -1.270 RESID 150 (D): CB 41.936 41.936 39.296 2.640 RESID 150 (D): H 7.511 7.511 7.797 -0.286 RESID 151 (G): N 110.650 110.650 109.656 0.994 RESID 151 (G): C 170.281 170.281 172.433 -2.152 RESID 151 (G): CA 44.398 44.398 44.669 -0.271 RESID 151 (G): H 9.080 9.080 8.358 0.722 RESID 152 (P): HA 4.056 4.056 4.249 -0.193 RESID 152 (P): C 178.300 178.300 176.528 1.772 RESID 152 (P): CA 63.850 63.850 63.234 0.616 RESID 152 (P): CB 31.260 31.260 31.959 -0.699 RESID 153 (G): N 118.783 118.783 112.939 5.844 RESID 153 (G): C 174.098 174.098 173.124 0.974 RESID 153 (G): CA 43.606 43.606 44.377 -0.771 RESID 153 (G): H 11.431 11.431 8.065 3.366 RESID 154 (N): N 120.679 120.679 121.936 -1.257 RESID 154 (N): HA 4.244 4.244 4.326 -0.082 RESID 154 (N): C 174.636 174.636 175.103 -0.467 RESID 154 (N): CA 56.668 56.668 54.504 2.164 RESID 154 (N): CB 36.971 36.971 38.391 -1.420 RESID 154 (N): H 9.247 9.247 8.330 0.917 RESID 155 (T): N 118.252 118.252 111.859 6.393 RESID 155 (T): HA 5.577 5.577 4.360 1.217 RESID 155 (T): C 176.596 176.596 173.145 3.451 RESID 155 (T): CA 61.731 61.731 63.134 -1.403 RESID 155 (T): CB 71.325 71.325 68.202 3.123 RESID 155 (T): H 9.501 9.501 8.520 0.981 RESID 156 (L): N 122.598 122.598 125.142 -2.544 RESID 156 (L): HA 4.871 4.871 4.595 0.276 RESID 156 (L): C 175.655 175.655 176.303 -0.648 RESID 156 (L): CA 55.538 55.538 56.344 -0.806 RESID 156 (L): CB 44.511 44.511 42.806 1.705 RESID 156 (L): H 8.492 8.492 8.416 0.076 RESID 157 (A): N 115.389 115.389 116.003 -0.614 RESID 157 (A): HA 5.035 5.035 4.512 0.523 RESID 157 (A): C 175.739 175.739 175.030 0.709 RESID 157 (A): CA 50.939 50.939 51.507 -0.568 RESID 157 (A): CB 22.454 22.454 20.460 1.994 RESID 157 (A): H 7.567 7.567 7.587 -0.020 RESID 158 (H): N 111.900 111.900 118.210 -6.310 RESID 158 (H): HA 4.605 4.605 4.874 -0.269 RESID 158 (H): C 170.186 170.186 172.327 -2.141 RESID 158 (H): CA 56.075 56.075 54.280 1.795 RESID 158 (H): CB 30.186 30.186 31.565 -1.379 RESID 158 (H): H 8.757 8.757 8.092 0.665 RESID 159 (A): N 118.286 118.286 125.689 -7.403 RESID 159 (A): HA 4.654 4.654 4.058 0.596 RESID 159 (A): C 174.036 174.036 175.594 -1.558 RESID 159 (A): CA 51.133 51.133 50.507 0.626 RESID 159 (A): CB 24.037 24.037 21.618 2.419 RESID 159 (A): H 6.110 6.110 8.285 -2.175 RESID 160 (F): N 117.937 117.937 119.275 -1.338 RESID 160 (F): HA 4.503 4.503 4.718 -0.215 RESID 160 (F): C 174.455 174.455 175.009 -0.554 RESID 160 (F): CA 56.813 56.813 55.361 1.452 RESID 160 (F): CB 42.194 42.194 41.615 0.579 RESID 160 (F): H 7.912 7.912 7.983 -0.071 RESID 161 (A): N 123.531 123.531 123.780 -0.249 RESID 161 (A): HA 4.491 4.491 4.545 -0.054 RESID 161 (A): C 175.503 175.503 175.920 -0.417 RESID 161 (A): CA 50.633 50.633 49.191 1.442 RESID 161 (A): CB 16.556 16.556 18.930 -2.374 RESID 161 (A): H 8.107 8.107 8.470 -0.363 RESID 162 (P): HA 2.910 2.910 3.529 -0.619 RESID 162 (P): C 173.465 173.465 175.380 -1.915 RESID 162 (P): CA 64.257 64.257 62.363 1.894 RESID 162 (P): CB 31.242 31.242 28.996 2.246 RESID 163 (G): N 107.206 107.206 109.639 -2.433 RESID 163 (G): C 172.092 172.092 172.777 -0.685 RESID 163 (G): CA 43.993 43.993 43.942 0.051 RESID 163 (G): H 5.997 5.997 7.831 -1.834 RESID 165 (G): N 103.110 103.110 106.989 -3.879 RESID 165 (G): C 177.158 177.158 175.848 1.310 RESID 165 (G): CA 44.243 44.243 45.901 -1.658 RESID 165 (G): H 9.145 9.145 8.420 0.725 RESID 166 (L): HA 4.179 4.179 4.336 -0.157 RESID 166 (L): C 176.437 176.437 177.055 -0.618 RESID 166 (L): CA 56.200 56.200 55.210 0.990 RESID 166 (L): CB 41.834 41.834 42.546 -0.712 RESID 167 (G): N 103.318 103.318 106.009 -2.691 RESID 167 (G): C 174.803 174.803 173.827 0.976 RESID 167 (G): CA 47.233 47.233 44.838 2.395 RESID 167 (G): H 7.768 7.768 7.552 0.216 RESID 168 (G): N 121.051 121.051 107.984 13.067 RESID 168 (G): C 172.122 172.122 174.081 -1.959 RESID 168 (G): CA 46.602 46.602 45.051 1.550 RESID 168 (G): H 7.698 7.698 8.537 -0.839 RESID 169 (D): N 123.641 123.641 120.774 2.867 RESID 169 (D): C 173.942 173.942 173.978 -0.036 RESID 169 (D): CA 55.842 55.842 53.434 2.409 RESID 169 (D): CB 39.870 39.870 42.930 -3.060 RESID 169 (D): H 8.595 8.595 7.988 0.607 RESID 170 (A): N 119.366 119.366 120.694 -1.328 RESID 170 (A): HA 4.730 4.730 4.495 0.235 RESID 170 (A): C 174.593 174.593 175.403 -0.810 RESID 170 (A): CA 51.124 51.124 50.692 0.432 RESID 170 (A): CB 22.335 22.335 21.394 0.941 RESID 170 (A): H 8.324 8.324 8.304 0.020 RESID 171 (H): N 120.239 120.239 120.412 -0.173 RESID 171 (H): HA 5.748 5.748 5.397 0.351 RESID 171 (H): C 172.949 172.949 174.026 -1.077 RESID 171 (H): CA 50.724 50.724 53.607 -2.883 RESID 171 (H): CB 34.541 34.541 33.606 0.935 RESID 171 (H): H 8.499 8.499 8.123 0.376 RESID 172 (F): N 121.125 121.125 118.987 2.138 RESID 172 (F): HA 4.528 4.528 4.594 -0.066 RESID 172 (F): C 173.875 173.875 173.884 -0.009 RESID 172 (F): CA 56.920 56.920 57.338 -0.418 RESID 172 (F): CB 41.903 41.903 42.903 -1.000 RESID 172 (F): H 8.445 8.445 8.084 0.361 RESID 173 (D): N 124.014 124.014 123.709 0.305 RESID 173 (D): HA 3.914 3.914 4.810 -0.896 RESID 173 (D): C 178.613 178.613 177.896 0.717 RESID 173 (D): CA 54.798 54.798 53.853 0.945 RESID 173 (D): CB 40.743 40.743 41.169 -0.426 RESID 173 (D): H 7.927 7.927 8.839 -0.912 RESID 174 (E): N 132.469 132.469 126.863 5.606 RESID 174 (E): C 176.442 176.442 177.589 -1.147 RESID 174 (E): CA 57.184 57.184 59.115 -1.931 RESID 174 (E): CB 30.285 30.285 29.681 0.604 RESID 174 (E): H 9.528 9.528 8.784 0.744 RESID 175 (D): N 117.394 117.394 118.264 -0.870 RESID 175 (D): HA 4.793 4.793 4.703 0.090 RESID 175 (D): C 176.645 176.645 176.684 -0.039 RESID 175 (D): CA 55.931 55.931 55.267 0.664 RESID 175 (D): CB 40.141 40.141 41.806 -1.665 RESID 175 (D): H 8.768 8.768 8.596 0.172 RESID 176 (E): N 116.493 116.493 119.019 -2.526 RESID 176 (E): C 175.038 175.038 175.952 -0.914 RESID 176 (E): CA 53.665 53.665 55.810 -2.145 RESID 176 (E): CB 26.223 26.223 30.297 -4.074 RESID 176 (E): H 7.159 7.159 8.272 -1.113 RESID 177 (R): N 122.186 122.186 119.707 2.479 RESID 177 (R): HA 4.689 4.689 4.307 0.382 RESID 177 (R): C 174.482 174.482 174.561 -0.079 RESID 177 (R): CA 53.687 53.687 55.210 -1.523 RESID 177 (R): CB 29.084 29.084 30.425 -1.341 RESID 177 (R): H 7.560 7.560 8.302 -0.742 RESID 178 (W): N 129.179 129.179 124.436 4.743 RESID 178 (W): HA 5.100 5.100 5.257 -0.157 RESID 178 (W): C 176.298 176.298 176.506 -0.208 RESID 178 (W): CA 56.813 56.813 56.183 0.630 RESID 178 (W): CB 31.197 31.197 31.818 -0.621 RESID 178 (W): H 8.807 8.807 8.341 0.466 RESID 179 (T): N 112.792 112.792 115.271 -2.479 RESID 179 (T): HA 4.985 4.985 4.619 0.366 RESID 179 (T): C 172.765 172.765 172.329 0.436 RESID 179 (T): CA 59.106 59.106 62.193 -3.087 RESID 179 (T): CB 71.786 71.786 71.847 -0.061 RESID 179 (T): H 8.974 8.974 8.434 0.540 RESID 180 (D): N 122.074 122.074 124.325 -2.251 RESID 180 (D): HA 4.463 4.463 5.088 -0.625 RESID 180 (D): C 176.366 176.366 178.511 -2.145 RESID 180 (D): CA 53.043 53.043 55.136 -2.093 RESID 180 (D): CB 41.728 41.728 42.298 -0.570 RESID 180 (D): H 8.485 8.485 8.889 -0.404 RESID 181 (G): N 110.123 110.123 108.042 2.081 RESID 181 (G): C 174.325 174.325 175.345 -1.020 RESID 181 (G): CA 47.661 47.661 46.979 0.682 RESID 181 (G): H 8.569 8.569 8.648 -0.079 RESID 182 (S): N 115.562 115.562 114.915 0.647 RESID 182 (S): HA 4.519 4.519 4.532 -0.013 RESID 182 (S): C 173.783 173.783 174.218 -0.435 RESID 182 (S): CA 57.965 57.965 57.963 0.002 RESID 182 (S): CB 64.166 64.166 64.134 0.032 RESID 182 (S): H 8.160 8.160 7.624 0.536 RESID 183 (S): N 117.153 117.153 115.491 1.662 RESID 183 (S): HA 4.275 4.275 4.355 -0.080 RESID 183 (S): C 173.333 173.333 174.238 -0.905 RESID 183 (S): CA 59.902 59.902 59.554 0.348 RESID 183 (S): CB 64.941 64.941 62.606 2.335 RESID 183 (S): H 7.796 7.796 7.854 -0.058 RESID 184 (L): N 122.351 122.351 118.676 3.675 RESID 184 (L): HA 4.392 4.392 4.582 -0.190 RESID 184 (L): C 176.250 176.250 176.333 -0.083 RESID 184 (L): CA 55.575 55.575 56.264 -0.689 RESID 184 (L): CB 42.081 42.081 43.535 -1.454 RESID 184 (L): H 8.092 8.092 7.915 0.177 RESID 185 (G): N 108.871 108.871 106.973 1.898 RESID 185 (G): C 172.375 172.375 173.720 -1.345 RESID 185 (G): CA 44.380 44.380 44.109 0.271 RESID 185 (G): H 7.960 7.960 7.679 0.281 RESID 186 (I): N 123.096 123.096 122.055 1.041 RESID 186 (I): HA 3.841 3.841 4.136 -0.295 RESID 186 (I): C 175.350 175.350 176.009 -0.659 RESID 186 (I): CA 58.401 58.401 59.265 -0.864 RESID 186 (I): CB 35.456 35.456 35.393 0.063 RESID 186 (I): H 8.893 8.893 8.126 0.767 RESID 187 (N): N 127.167 127.167 126.592 0.575 RESID 187 (N): HA 4.353 4.353 4.918 -0.565 RESID 187 (N): C 175.849 175.849 176.821 -0.972 RESID 187 (N): CA 55.714 55.714 53.998 1.716 RESID 187 (N): CB 39.130 39.130 38.726 0.404 RESID 187 (N): H 8.580 8.580 8.552 0.028 RESID 188 (F): N 129.985 129.985 127.434 2.551 RESID 188 (F): HA 4.573 4.573 4.359 0.214 RESID 188 (F): C 175.578 175.578 177.462 -1.884 RESID 188 (F): CA 61.728 61.728 62.184 -0.455 RESID 188 (F): CB 39.432 39.432 39.563 -0.131 RESID 188 (F): H 9.361 9.361 8.490 0.871 RESID 189 (L): N 119.113 119.113 119.814 -0.701 RESID 189 (L): HA 3.801 3.801 4.149 -0.348 RESID 189 (L): C 179.601 179.601 178.481 1.120 RESID 189 (L): CA 58.509 58.509 58.407 0.102 RESID 189 (L): CB 39.877 39.877 41.233 -1.356 RESID 189 (L): H 8.562 8.562 8.001 0.561 RESID 190 (Y): HA 3.917 3.917 3.865 0.052 RESID 190 (Y): C 177.621 177.621 177.510 0.111 RESID 190 (Y): CA 60.808 60.808 61.014 -0.206 RESID 190 (Y): CB 39.769 39.769 37.986 1.783 RESID 191 (A): N 120.352 120.352 121.202 -0.850 RESID 191 (A): HA 4.315 4.315 3.988 0.327 RESID 191 (A): C 180.252 180.252 178.806 1.446 RESID 191 (A): CA 55.182 55.182 54.594 0.588 RESID 191 (A): CB 19.142 19.142 18.517 0.625 RESID 191 (A): H 7.993 7.993 8.971 -0.978 RESID 192 (A): N 121.409 121.409 121.495 -0.086 RESID 192 (A): HA 4.057 4.057 4.048 0.009 RESID 192 (A): C 178.575 178.575 179.665 -1.090 RESID 192 (A): CA 55.185 55.185 55.575 -0.390 RESID 192 (A): CB 16.198 16.198 18.146 -1.948 RESID 192 (A): H 9.297 9.297 8.514 0.783 RESID 193 (T): N 116.996 116.996 113.995 3.001 RESID 193 (T): HA 3.833 3.833 4.131 -0.298 RESID 193 (T): CA 69.138 69.138 67.316 1.822 RESID 193 (T): CB 67.365 67.365 68.291 -0.926 RESID 193 (T): H 8.226 8.226 7.715 0.511 RESID 194 (H): N 120.296 120.296 122.693 -2.397 RESID 194 (H): HA 4.236 4.236 4.209 0.027 RESID 194 (H): C 175.962 175.962 176.796 -0.834 RESID 194 (H): CA 59.747 59.747 59.279 0.468 RESID 194 (H): CB 27.919 27.919 29.921 -2.002 RESID 194 (H): H 7.782 7.782 7.456 0.326 RESID 195 (A): N 121.290 121.290 122.204 -0.914 RESID 195 (A): HA 4.156 4.156 4.059 0.097 RESID 195 (A): CA 55.964 55.964 55.011 0.953 RESID 195 (A): CB 18.710 18.710 18.679 0.031 RESID 195 (A): H 8.690 8.690 8.455 0.235 RESID 196 (L): N 114.899 114.899 117.718 -2.819 RESID 196 (L): HA 4.170 4.170 4.122 0.048 RESID 196 (L): C 177.946 177.946 179.494 -1.548 RESID 196 (L): CA 56.228 56.228 57.358 -1.130 RESID 196 (L): CB 39.776 39.776 41.072 -1.296 RESID 196 (L): H 8.715 8.715 8.937 -0.222 RESID 197 (G): N 107.901 107.901 104.594 3.307 RESID 197 (G): C 178.641 178.641 175.437 3.204 RESID 197 (G): CA 47.567 47.567 46.623 0.944 RESID 197 (G): H 7.546 7.546 8.049 -0.503 RESID 198 (H): N 122.017 122.017 119.494 2.523 RESID 198 (H): HA 4.857 4.857 4.475 0.382 RESID 198 (H): C 179.874 179.874 178.258 1.616 RESID 198 (H): CA 58.522 58.522 58.015 0.507 RESID 198 (H): CB 27.546 27.546 29.562 -2.016 RESID 198 (H): H 7.196 7.196 7.348 -0.152 RESID 199 (S): N 118.486 118.486 114.943 3.543 RESID 199 (S): HA 4.490 4.490 4.451 0.039 RESID 199 (S): C 174.493 174.493 175.594 -1.101 RESID 199 (S): CA 58.173 58.173 60.268 -2.095 RESID 199 (S): CB 63.589 63.589 63.069 0.520 RESID 199 (S): H 7.884 7.884 7.749 0.135 RESID 200 (L): N 114.686 114.686 117.415 -2.729 RESID 200 (L): C 177.720 177.720 177.283 0.437 RESID 200 (L): CA 54.837 54.837 54.506 0.331 RESID 200 (L): CB 42.357 42.357 41.882 0.475 RESID 200 (L): H 7.108 7.108 7.148 -0.040 RESID 201 (G): N 108.363 108.363 106.161 2.202 RESID 201 (G): C 174.008 174.008 174.334 -0.326 RESID 201 (G): CA 44.414 44.414 45.647 -1.233 RESID 201 (G): H 8.195 8.195 7.915 0.280 RESID 202 (M): N 119.635 119.635 121.307 -1.672 RESID 202 (M): HA 4.473 4.473 4.368 0.105 RESID 202 (M): C 176.593 176.593 175.664 0.929 RESID 202 (M): CA 54.500 54.500 55.983 -1.484 RESID 202 (M): CB 32.161 32.161 33.184 -1.023 RESID 202 (M): H 8.182 8.182 7.153 1.029 RESID 203 (G): N 109.749 109.749 111.359 -1.610 RESID 203 (G): C 174.042 174.042 173.638 0.404 RESID 203 (G): CA 43.004 43.004 43.615 -0.611 RESID 203 (G): H 8.405 8.405 8.266 0.139 RESID 204 (H): N 115.732 115.732 118.121 -2.389 RESID 204 (H): HA 5.400 5.400 4.184 1.216 RESID 204 (H): C 174.430 174.430 174.323 0.107 RESID 204 (H): CA 54.814 54.814 56.744 -1.930 RESID 204 (H): CB 29.826 29.826 30.616 -0.790 RESID 204 (H): H 8.364 8.364 8.617 -0.253 RESID 205 (S): N 115.484 115.484 114.389 1.095 RESID 205 (S): HA 4.766 4.766 4.783 -0.017 RESID 205 (S): C 173.611 173.611 175.367 -1.756 RESID 205 (S): CA 54.729 54.729 56.058 -1.329 RESID 205 (S): CB 65.855 65.855 64.462 1.393 RESID 205 (S): H 7.231 7.231 8.168 -0.937 RESID 206 (S): N 119.263 119.263 121.131 -1.868 RESID 206 (S): HA 3.701 3.701 4.947 -1.246 RESID 206 (S): C 173.635 173.635 174.894 -1.259 RESID 206 (S): CA 63.846 63.846 58.959 4.887 RESID 206 (S): CB 63.764 63.764 63.780 -0.016 RESID 206 (S): H 8.289 8.289 8.899 -0.610 RESID 207 (D): N 126.646 126.646 124.400 2.246 RESID 207 (D): HA 4.929 4.929 4.659 0.270 RESID 207 (D): C 174.614 174.614 175.574 -0.960 RESID 207 (D): CA 51.272 51.272 53.418 -2.146 RESID 207 (D): CB 41.288 41.288 42.318 -1.030 RESID 207 (D): H 8.541 8.541 7.843 0.698 RESID 208 (P): HA 3.787 3.787 3.415 0.372 RESID 208 (P): C 177.467 177.467 176.071 1.396 RESID 208 (P): CA 62.836 62.836 63.925 -1.089 RESID 208 (P): CB 31.597 31.597 32.173 -0.576 RESID 209 (N): N 116.020 116.020 114.806 1.214 RESID 209 (N): HA 4.641 4.641 4.631 0.010 RESID 209 (N): C 174.695 174.695 174.057 0.638 RESID 209 (N): CA 53.220 53.220 51.825 1.395 RESID 209 (N): CB 39.110 39.110 38.574 0.536 RESID 209 (N): H 8.350 8.350 8.143 0.207 RESID 210 (A): N 124.892 124.892 123.222 1.670 RESID 210 (A): HA 4.095 4.095 4.440 -0.345 RESID 210 (A): C 179.495 179.495 178.334 1.161 RESID 210 (A): CA 52.054 52.054 50.596 1.458 RESID 210 (A): CB 19.199 19.199 20.874 -1.675 RESID 210 (A): H 8.193 8.193 7.143 1.050 RESID 211 (V): N 130.402 130.402 122.744 7.658 RESID 211 (V): HA 4.263 4.263 3.789 0.474 RESID 211 (V): C 179.408 179.408 176.416 2.992 RESID 211 (V): CA 65.052 65.052 64.843 0.209 RESID 211 (V): CB 30.983 30.983 32.038 -1.055 RESID 211 (V): H 11.592 11.592 8.766 2.826 RESID 212 (M): N 113.285 113.285 113.958 -0.673 RESID 212 (M): C 176.996 176.996 175.794 1.202 RESID 212 (M): CA 53.614 53.614 53.918 -0.304 RESID 212 (M): CB 26.975 26.975 30.647 -3.672 RESID 212 (M): H 7.724 7.724 7.666 0.058 RESID 213 (Y): N 129.919 129.919 125.742 4.177 RESID 213 (Y): HA 5.696 5.696 4.624 1.072 RESID 213 (Y): C 178.411 178.411 175.282 3.129 RESID 213 (Y): CA 57.131 57.131 57.098 0.033 RESID 213 (Y): CB 39.167 39.167 38.309 0.859 RESID 213 (Y): H 7.902 7.902 7.351 0.551 RESID 214 (P): HA 3.475 3.475 4.265 -0.790 RESID 214 (P): C 177.694 177.694 177.004 0.690 RESID 214 (P): CA 66.028 66.028 63.945 2.083 RESID 214 (P): CB 32.823 32.823 31.790 1.034 RESID 215 (T): N 104.450 104.450 115.067 -10.617 RESID 215 (T): HA 4.444 4.444 4.468 -0.024 RESID 215 (T): C 173.429 173.429 173.452 -0.023 RESID 215 (T): CA 60.528 60.528 61.324 -0.796 RESID 215 (T): CB 69.614 69.614 67.332 2.282 RESID 215 (T): H 6.407 6.407 7.498 -1.091 RESID 216 (Y): N 124.618 124.618 124.627 -0.009 RESID 216 (Y): HA 4.232 4.232 4.417 -0.185 RESID 216 (Y): C 175.669 175.669 175.802 -0.133 RESID 216 (Y): CA 58.587 58.587 58.998 -0.411 RESID 216 (Y): CB 40.891 40.891 38.824 2.067 RESID 216 (Y): H 8.331 8.331 7.635 0.696 RESID 217 (G): N 116.089 116.089 115.490 0.599 RESID 217 (G): C 173.560 173.560 173.498 0.062 RESID 217 (G): CA 45.318 45.318 45.943 -0.625 RESID 217 (G): H 7.695 7.695 8.785 -1.090 RESID 218 (N): N 120.167 120.167 115.684 4.483 RESID 218 (N): HA 4.666 4.666 4.315 0.351 RESID 218 (N): C 175.343 175.343 175.137 0.206 RESID 218 (N): CA 53.615 53.615 52.927 0.688 RESID 218 (N): CB 38.546 38.546 39.696 -1.150 RESID 218 (N): H 8.237 8.237 8.037 0.200 RESID 219 (G): N 109.322 109.322 110.037 -0.715 RESID 219 (G): C 172.842 172.842 173.414 -0.572 RESID 219 (G): CA 44.718 44.718 45.125 -0.407 RESID 219 (G): H 8.027 8.027 7.926 0.101 RESID 220 (D): N 123.006 123.006 120.482 2.524 RESID 220 (D): H 8.273 8.273 8.103 0.170 RESID 221 (P): C 177.138 177.138 177.277 -0.139 RESID 221 (P): CA 57.063 57.063 62.882 -5.819 RESID 221 (P): CB 31.696 31.696 32.713 -1.017 RESID 222 (Q): N 116.718 116.718 122.715 -5.997 RESID 222 (Q): HA 4.336 4.336 4.340 -0.004 RESID 222 (Q): C 176.321 176.321 176.913 -0.592 RESID 222 (Q): CA 57.143 57.143 57.467 -0.324 RESID 222 (Q): CB 29.497 29.497 29.168 0.329 RESID 222 (Q): H 8.240 8.240 8.658 -0.418 RESID 223 (N): N 118.368 118.368 118.178 0.190 RESID 223 (N): HA 4.916 4.916 4.755 0.161 RESID 223 (N): C 173.271 173.271 173.980 -0.709 RESID 223 (N): CA 52.596 52.596 52.818 -0.222 RESID 223 (N): CB 39.215 39.215 38.638 0.577 RESID 223 (N): H 7.946 7.946 8.283 -0.337 RESID 224 (F): N 118.429 118.429 118.059 0.370 RESID 224 (F): HA 4.451 4.451 4.820 -0.369 RESID 224 (F): C 172.897 172.897 174.568 -1.671 RESID 224 (F): CA 58.409 58.409 57.270 1.139 RESID 224 (F): CB 39.701 39.701 40.283 -0.582 RESID 224 (F): H 6.992 6.992 7.764 -0.772 RESID 225 (K): N 121.714 121.714 121.617 0.097 RESID 225 (K): HA 4.430 4.430 3.916 0.514 RESID 225 (K): C 174.664 174.664 174.829 -0.165 RESID 225 (K): CA 54.312 54.312 54.007 0.305 RESID 225 (K): CB 34.727 34.727 34.976 -0.249 RESID 225 (K): H 7.709 7.709 8.108 -0.399 RESID 226 (L): N 119.026 119.026 120.596 -1.570 RESID 226 (L): HA 4.140 4.140 4.058 0.083 RESID 226 (L): C 177.495 177.495 176.858 0.637 RESID 226 (L): CA 55.599 55.599 55.148 0.451 RESID 226 (L): CB 41.281 41.281 41.986 -0.705 RESID 226 (L): H 8.015 8.015 8.203 -0.188 RESID 227 (S): N 120.320 120.320 116.304 4.016 RESID 227 (S): HA 4.600 4.600 4.565 0.035 RESID 227 (S): C 175.492 175.492 175.600 -0.108 RESID 227 (S): CA 57.239 57.239 57.232 0.007 RESID 227 (S): CB 66.278 66.278 65.221 1.057 RESID 227 (S): H 9.654 9.654 8.297 1.357 RESID 228 (Q): N 127.511 127.511 125.817 1.694 RESID 228 (Q): HA 4.694 4.694 3.942 0.752 RESID 228 (Q): H 8.248 8.248 8.939 -0.691 RESID 229 (D): N 124.358 124.358 118.633 5.725 RESID 229 (D): HA 4.374 4.374 4.346 0.028 RESID 229 (D): C 178.793 178.793 178.419 0.374 RESID 229 (D): CA 58.142 58.142 57.153 0.989 RESID 229 (D): CB 43.242 43.242 40.053 3.189 RESID 229 (D): H 8.138 8.138 8.561 -0.423 RESID 230 (D): N 119.694 119.694 120.075 -0.381 RESID 230 (D): HA 4.422 4.422 4.505 -0.083 RESID 230 (D): C 177.736 177.736 178.034 -0.298 RESID 230 (D): CA 57.922 57.922 56.780 1.142 RESID 230 (D): CB 43.236 43.236 40.927 2.309 RESID 230 (D): H 7.393 7.393 7.512 -0.119 RESID 231 (I): N 120.364 120.364 119.853 0.511 RESID 231 (I): HA 3.665 3.665 3.709 -0.044 RESID 231 (I): C 177.631 177.631 177.830 -0.199 RESID 231 (I): CA 65.499 65.499 65.456 0.043 RESID 231 (I): CB 38.513 38.513 37.988 0.525 RESID 231 (I): H 8.115 8.115 7.993 0.122 RESID 232 (K): N 119.156 119.156 120.059 -0.903 RESID 232 (K): HA 4.114 4.114 4.025 0.089 RESID 232 (K): C 180.574 180.574 179.032 1.542 RESID 232 (K): CA 59.560 59.560 59.797 -0.237 RESID 232 (K): CB 31.797 31.797 31.672 0.125 RESID 232 (K): H 8.607 8.607 8.368 0.239 RESID 233 (G): N 106.425 106.425 108.030 -1.605 RESID 233 (G): C 176.098 176.098 175.793 0.305 RESID 233 (G): CA 47.637 47.637 46.770 0.867 RESID 233 (G): H 8.075 8.075 7.700 0.375 RESID 234 (I): N 125.119 125.119 122.003 3.116 RESID 234 (I): C 178.231 178.231 177.215 1.016 RESID 234 (I): CA 61.593 61.593 63.330 -1.737 RESID 234 (I): CB 37.546 37.546 38.315 -0.769 RESID 234 (I): H 8.539 8.539 7.431 1.108 RESID 235 (Q): N 122.877 122.877 119.542 3.335 RESID 235 (Q): HA 4.357 4.357 4.095 0.262 RESID 235 (Q): C 180.105 180.105 178.468 1.637 RESID 235 (Q): CA 57.887 57.887 59.549 -1.662 RESID 235 (Q): CB 27.537 27.537 28.671 -1.133 RESID 235 (Q): H 8.296 8.296 8.476 -0.180 RESID 236 (K): N 123.678 123.678 118.534 5.144 RESID 236 (K): HA 4.082 4.082 4.269 -0.187 RESID 236 (K): C 178.169 178.169 177.823 0.346 RESID 236 (K): CA 59.376 59.376 58.565 0.812 RESID 236 (K): CB 31.978 31.978 31.926 0.052 RESID 236 (K): H 8.024 8.024 7.792 0.233 RESID 237 (L): N 116.873 116.873 119.367 -2.494 RESID 237 (L): HA 3.987 3.987 4.350 -0.363 RESID 237 (L): C 177.893 177.893 177.825 0.068 RESID 237 (L): CA 57.439 57.439 56.624 0.815 RESID 237 (L): CB 43.613 43.613 42.946 0.667 RESID 237 (L): H 6.888 6.888 7.601 -0.713 RESID 238 (Y): N 112.237 112.237 117.565 -5.328 RESID 238 (Y): HA 4.651 4.651 4.496 0.155 RESID 238 (Y): C 176.082 176.082 177.019 -0.937 RESID 238 (Y): CA 59.636 59.636 60.374 -0.738 RESID 238 (Y): CB 41.398 41.398 39.984 1.414 RESID 238 (Y): H 7.445 7.445 8.753 -1.308 RESID 239 (G): N 110.906 110.906 105.781 5.125 RESID 239 (G): C 171.269 171.269 172.683 -1.414 RESID 239 (G): CA 43.886 43.886 45.184 -1.298 RESID 239 (G): H 8.443 8.443 8.133 0.310 RESID 240 (K): N 114.281 114.281 122.728 -8.447 RESID 240 (K): HA 4.738 4.738 4.572 0.166 RESID 240 (K): C 177.527 177.527 175.375 2.152 RESID 240 (K): CA 54.958 54.958 55.961 -1.003 RESID 240 (K): CB 34.275 34.275 33.156 1.119 RESID 240 (K): H 7.873 7.873 8.488 -0.615 RESID 241 (R): N 123.758 123.758 122.464 1.294 RESID 241 (R): HA 3.997 3.997 4.409 -0.412 RESID 241 (R): C 176.026 176.026 174.368 1.658 RESID 241 (R): CA 57.492 57.492 56.028 1.464 RESID 241 (R): CB 30.371 30.371 32.871 -2.500 RESID 241 (R): H 7.742 7.742 8.471 -0.729 RESID 246 (K): HA 4.340 4.340 4.363 -0.023 RESID 246 (K): C 175.403 175.403 176.362 -0.959 RESID 246 (K): CA 56.509 56.509 55.562 0.947 RESID 246 (K): CB 32.858 32.858 33.462 -0.604 N HA C CA CB H RESID 3 (E): 1.172 -0.612 -1.433 0.398 -0.046 -0.254 RESID 4 (A): 1.132 0.295 -1.229 0.131 0.467 -0.253 RESID 5 (G): 0.943 ----- -0.502 1.938 ----- -0.282 RESID 6 (G): 1.503 ----- -0.294 -0.060 ----- 0.260 RESID 7 (M): 1.141 -0.022 -0.426 -0.013 0.592 0.679 RESID 8 (S): 4.278 -0.594 -0.007 1.288 0.319 0.323 RESID 9 (E): -0.640 0.204 0.086 -0.130 -0.160 -0.039 RESID 10 (L): 0.941 ----- 0.438 -0.648 0.628 -0.289 RESID 11 (Q): 1.468 0.043 -0.333 -0.705 -0.840 0.003 RESID 12 (W): 0.217 0.023 0.765 0.408 -0.478 -0.035 RESID 13 (E): 1.832 ----- 0.536 0.536 -0.855 -0.113 RESID 14 (Q): 2.174 0.318 0.746 0.464 -0.512 -0.244 RESID 15 (A): 1.240 0.363 0.134 -0.496 0.653 0.714 RESID 16 (Q): -0.180 -0.149 -0.338 1.531 -0.133 0.892 RESID 17 (D): 0.067 0.195 -0.880 0.535 1.398 -0.219 RESID 18 (Y): 2.519 0.061 0.621 1.005 1.508 0.212 RESID 19 (L): -1.245 -0.020 3.180 0.314 -0.855 1.171 RESID 20 (K): 8.413 -0.030 0.041 0.918 0.312 1.370 RESID 21 (R): -0.005 -0.475 0.788 1.312 0.132 0.660 RESID 22 (F): -6.129 0.629 -0.682 -3.624 0.130 0.514 RESID 23 (Y): -0.068 ----- -2.379 3.221 3.007 0.100 RESID 24 (L): -3.437 0.078 0.714 -1.530 -3.957 -0.896 RESID 25 (Y): 0.696 -0.488 0.156 1.415 -0.376 -0.481 RESID 26 (D): 2.069 -0.517 -0.111 -1.715 0.731 -0.258 RESID 27 (S): ----- ----- -1.133 -1.110 -0.090 ----- RESID 28 (E): 1.843 0.098 -0.108 -1.380 0.080 -0.565 RESID 29 (T): 3.868 -0.117 1.145 -0.162 0.473 -0.347 RESID 30 (K): ----- -0.365 ----- ----- ----- 0.835 RESID 31 (N): ----- -0.344 ----- ----- -2.124 ----- RESID 32 (A): 3.457 0.116 -0.781 -1.398 -0.094 -0.345 RESID 33 (N): 0.568 -0.073 -1.074 -1.210 0.827 -0.202 RESID 34 (S): 0.558 0.264 -0.997 -1.293 1.513 -0.332 RESID 35 (L): 1.870 -0.587 -0.452 0.383 -1.286 0.263 RESID 36 (E): -0.419 -0.076 -0.396 -0.008 -0.163 0.397 RESID 37 (A): -0.775 0.036 1.669 0.268 -0.338 0.427 RESID 38 (K): 0.812 0.266 -0.866 -1.015 -0.063 0.033 RESID 39 (L): 2.288 -0.056 0.072 -0.115 -0.788 0.573 RESID 40 (K): -0.163 0.708 1.059 0.164 -0.398 0.569 RESID 41 (E): 3.564 -0.034 -0.056 0.560 0.975 -0.054 RESID 42 (M): 4.424 -0.293 -0.627 1.245 -2.230 0.252 RESID 43 (Q): 1.387 -0.299 -1.183 1.123 -1.463 0.966 RESID 44 (K): 1.047 -0.200 1.326 1.287 0.740 0.850 RESID 45 (F): 3.412 -0.420 1.267 2.164 0.202 0.749 RESID 46 (F): -2.416 -0.045 -1.836 0.758 -1.054 0.036 RESID 47 (G): 3.095 ----- 0.466 1.689 ----- -0.479 RESID 48 (L): 2.447 0.270 -1.839 -1.774 0.516 1.143 RESID 49 (P): ----- -0.158 0.086 -0.223 -0.810 ----- RESID 50 (I): 8.680 0.052 0.759 -1.076 -0.698 0.682 RESID 51 (T): -1.328 0.078 1.312 -0.107 1.128 0.247 RESID 52 (G): 2.273 ----- -3.948 0.950 ----- 0.947 RESID 53 (M): -2.222 -0.646 -0.186 -0.757 1.163 0.446 RESID 54 (L): 0.045 -0.715 0.061 -0.642 -0.554 -0.344 RESID 55 (N): -2.245 0.084 0.484 -1.542 1.452 -1.939 RESID 56 (S): 3.994 0.191 0.214 -1.051 0.030 0.160 RESID 57 (R): 2.122 -0.113 0.436 -0.388 -1.042 -0.617 RESID 58 (V): -1.322 -0.239 -0.149 0.515 1.134 -0.455 RESID 59 (I): 1.503 -0.289 -0.771 0.608 -0.162 -0.687 RESID 60 (E): 0.190 -0.226 0.823 -0.369 0.036 0.376 RESID 61 (I): 3.852 -0.478 2.713 0.964 -0.908 0.076 RESID 62 (M): 3.188 -0.837 -1.514 2.064 -1.277 0.644 RESID 63 (Q): 0.613 0.070 0.145 -0.346 -0.517 -0.162 RESID 64 (K): 0.382 0.060 -0.155 1.256 -0.970 -0.074 RESID 65 (P): ----- -2.075 0.223 -0.210 -0.646 ----- RESID 66 (R): -7.961 -0.147 0.341 -2.098 2.854 -0.590 RESID 67 (C): 5.953 -0.377 0.524 2.707 -1.800 -0.118 RESID 68 (G): 5.362 ----- -1.492 1.398 ----- 0.384 RESID 69 (V): 5.085 -0.644 -1.099 3.522 -0.365 1.667 RESID 70 (P): ----- -0.152 -1.717 0.659 -0.841 ----- RESID 71 (D): 0.747 -0.372 0.581 1.364 -2.280 -0.751 RESID 72 (V): -1.489 -0.162 0.107 -0.506 0.152 -1.041 RESID 73 (A): -3.890 -0.227 1.204 0.619 -0.411 0.133 RESID 74 (E): 1.699 -0.311 1.001 0.400 -1.725 0.010 RESID 75 (Y): -2.420 0.256 1.978 -0.621 0.240 -0.399 RESID 76 (S): -0.680 -0.664 -0.088 0.776 -0.679 -0.251 RESID 77 (L): -2.953 -0.267 0.616 1.043 2.768 -0.762 RESID 78 (F): -3.889 0.601 -1.349 -1.507 0.747 -0.258 RESID 79 (P): ----- -0.015 0.776 1.562 -0.767 ----- RESID 80 (N): -1.469 0.282 -0.368 -1.520 1.710 -0.467 RESID 81 (S): ----- 0.362 ----- -2.109 -0.398 ----- RESID 82 (P): ----- -0.020 -1.910 -1.137 -0.932 ----- RESID 83 (K): -3.946 -0.319 -1.090 -0.731 0.737 -0.137 RESID 84 (W): 0.756 -0.428 0.616 -1.002 0.394 -0.109 RESID 85 (T): -1.740 0.136 -0.040 0.942 -0.626 0.306 RESID 86 (S): -0.908 0.136 -0.902 -1.384 0.247 -0.434 RESID 87 (K): 0.663 -0.160 ----- 0.972 -1.123 0.112 RESID 88 (V): -0.683 0.182 1.176 -0.444 -1.739 0.184 RESID 89 (V): 5.325 0.247 1.163 0.763 1.208 -0.037 RESID 90 (T): 0.913 0.139 0.920 -0.224 0.003 1.009 RESID 91 (Y): 1.110 0.193 -1.435 -0.454 0.979 0.354 RESID 92 (R): -0.003 0.029 -0.882 0.145 0.169 -0.192 RESID 93 (I): 1.270 0.395 -0.850 -1.329 -1.010 0.144 RESID 94 (V): -1.341 -0.140 -0.349 -0.553 0.347 0.700 RESID 95 (S): 0.492 -0.090 -2.161 -0.219 0.593 0.026 RESID 96 (Y): -2.794 -0.786 0.199 2.427 0.962 0.044 RESID 97 (T): ----- ----- ----- -4.359 -2.213 ----- RESID 98 (R): 4.112 0.038 1.422 -0.891 -0.327 0.072 RESID 99 (D): 2.478 -0.241 0.311 1.611 0.820 0.327 RESID 100 (L): -2.556 0.250 -0.856 -0.815 2.256 -0.182 RESID 102 (H): ----- 0.032 0.312 -0.860 -1.762 ----- RESID 103 (I): -3.622 0.308 0.064 -0.233 0.109 0.041 RESID 104 (T): 2.035 0.052 -1.096 -0.720 -0.588 -0.651 RESID 105 (V): 2.118 0.291 0.213 0.863 -0.337 -0.721 RESID 106 (D): -0.037 -0.096 1.637 0.920 -0.498 0.460 RESID 107 (R): 2.442 0.070 0.989 0.627 0.431 0.466 RESID 108 (L): 0.379 0.092 0.045 0.259 -0.057 0.863 RESID 109 (V): 3.206 -0.324 -0.747 1.609 0.597 0.922 RESID 110 (S): -3.222 0.337 -0.065 -0.270 -0.011 -0.211 RESID 111 (K): 0.310 0.041 -0.043 0.570 -0.006 0.189 RESID 112 (A): 3.639 -0.223 0.685 1.240 0.650 0.896 RESID 113 (L): -4.044 -0.277 1.715 -0.272 -1.363 -0.499 RESID 114 (N): -0.746 0.575 0.090 -0.143 0.448 0.102 RESID 115 (M): 2.188 0.059 -0.408 0.188 -0.735 0.410 RESID 116 (W): -1.927 0.323 -0.350 0.009 1.708 -0.748 RESID 117 (G): -1.957 ----- -1.083 0.224 ----- 1.755 RESID 118 (K): -1.074 0.114 -0.254 0.139 -0.162 -0.011 RESID 119 (E): -3.870 0.481 2.433 -0.649 0.975 0.191 RESID 120 (I): -1.745 0.628 0.279 0.881 1.433 -0.072 RESID 121 (P): ----- 0.263 -2.268 -1.610 -2.362 ----- RESID 122 (L): 2.601 0.041 -2.391 -1.143 2.464 -0.833 RESID 123 (H): 5.490 -0.220 -0.400 -0.882 0.131 -0.505 RESID 124 (F): -1.889 0.374 0.660 -0.657 -0.842 -0.237 RESID 125 (R): 1.198 -0.101 -2.377 -0.449 -0.598 -0.744 RESID 126 (K): 5.878 -0.840 0.208 0.417 -0.570 -0.113 RESID 127 (V): 4.702 0.336 0.577 -2.059 2.260 0.459 RESID 128 (V): -3.202 0.278 -0.344 1.036 0.369 0.290 RESID 129 (W): -0.806 -0.099 -1.558 -1.005 1.989 0.214 RESID 130 (G): -4.153 ----- -0.503 -0.087 ----- -0.303 RESID 131 (T): -0.010 -0.450 -1.070 1.772 -0.793 -0.004 RESID 132 (A): 6.279 0.035 -0.943 -1.107 1.336 -0.133 RESID 133 (D): 3.128 -0.125 0.283 0.557 -1.265 -0.310 RESID 134 (I): 4.224 -0.349 -0.801 0.355 0.849 0.489 RESID 135 (M): -0.924 -0.075 0.428 -1.395 -1.862 -0.779 RESID 136 (I): 1.495 0.646 -0.576 1.642 4.514 0.315 RESID 137 (G): -2.365 ----- -0.795 1.550 ----- 0.529 RESID 138 (F): 0.692 0.552 -0.514 -0.709 0.112 -0.405 RESID 139 (A): -0.860 0.112 -0.461 -1.182 1.759 0.611 RESID 140 (R): -1.800 0.265 -2.180 -0.737 0.863 0.008 RESID 141 (G): 0.002 ----- 0.595 -1.021 ----- -0.315 RESID 142 (A): 0.014 -0.070 -0.636 1.181 -0.183 0.453 RESID 143 (H): 4.388 0.682 -2.028 -0.976 -2.297 0.776 RESID 144 (G): 4.911 ----- 0.827 1.545 ----- -2.493 RESID 145 (D): -0.328 0.061 0.959 -1.170 -0.606 -0.430 RESID 146 (S): 10.512 -0.190 -1.172 -0.250 -0.777 -0.027 RESID 147 (Y): 3.830 0.611 -3.031 -4.636 0.032 -0.984 RESID 148 (P): ----- 0.574 2.696 1.169 -1.171 ----- RESID 149 (F): 2.092 ----- 0.859 -1.144 0.037 0.406 RESID 150 (D): -1.196 0.530 1.025 -1.270 2.640 -0.286 RESID 151 (G): 0.994 ----- -2.152 -0.271 ----- 0.722 RESID 152 (P): ----- -0.193 1.772 0.616 -0.699 ----- RESID 153 (G): 5.844 ----- 0.974 -0.771 ----- 3.366 RESID 154 (N): -1.257 -0.082 -0.467 2.164 -1.420 0.917 RESID 155 (T): 6.393 1.217 3.451 -1.403 3.123 0.981 RESID 156 (L): -2.544 0.276 -0.648 -0.806 1.705 0.076 RESID 157 (A): -0.614 0.523 0.709 -0.568 1.994 -0.020 RESID 158 (H): -6.310 -0.269 -2.141 1.795 -1.379 0.665 RESID 159 (A): -7.403 0.596 -1.558 0.626 2.419 -2.175 RESID 160 (F): -1.338 -0.215 -0.554 1.452 0.579 -0.071 RESID 161 (A): -0.249 -0.054 -0.417 1.442 -2.374 -0.363 RESID 162 (P): ----- -0.619 -1.915 1.894 2.246 ----- RESID 163 (G): -2.433 ----- -0.685 0.051 ----- -1.834 RESID 165 (G): -3.879 ----- 1.310 -1.658 ----- 0.725 RESID 166 (L): ----- -0.157 -0.618 0.990 -0.712 ----- RESID 167 (G): -2.691 ----- 0.976 2.395 ----- 0.216 RESID 168 (G): 13.067 ----- -1.959 1.550 ----- -0.839 RESID 169 (D): 2.867 ----- -0.036 2.409 -3.060 0.607 RESID 170 (A): -1.328 0.235 -0.810 0.432 0.941 0.020 RESID 171 (H): -0.173 0.351 -1.077 -2.883 0.935 0.376 RESID 172 (F): 2.138 -0.066 -0.009 -0.418 -1.000 0.361 RESID 173 (D): 0.305 -0.896 0.717 0.945 -0.426 -0.912 RESID 174 (E): 5.606 ----- -1.147 -1.931 0.604 0.744 RESID 175 (D): -0.870 0.090 -0.039 0.664 -1.665 0.172 RESID 176 (E): -2.526 ----- -0.914 -2.145 -4.074 -1.113 RESID 177 (R): 2.479 0.382 -0.079 -1.523 -1.341 -0.742 RESID 178 (W): 4.743 -0.157 -0.208 0.630 -0.621 0.466 RESID 179 (T): -2.479 0.366 0.436 -3.087 -0.061 0.540 RESID 180 (D): -2.251 -0.625 -2.145 -2.093 -0.570 -0.404 RESID 181 (G): 2.081 ----- -1.020 0.682 ----- -0.079 RESID 182 (S): 0.647 -0.013 -0.435 0.002 0.032 0.536 RESID 183 (S): 1.662 -0.080 -0.905 0.348 2.335 -0.058 RESID 184 (L): 3.675 -0.190 -0.083 -0.689 -1.454 0.177 RESID 185 (G): 1.898 ----- -1.345 0.271 ----- 0.281 RESID 186 (I): 1.041 -0.295 -0.659 -0.864 0.063 0.767 RESID 187 (N): 0.575 -0.565 -0.972 1.716 0.404 0.028 RESID 188 (F): 2.551 0.214 -1.884 -0.455 -0.131 0.871 RESID 189 (L): -0.701 -0.348 1.120 0.102 -1.356 0.561 RESID 190 (Y): ----- 0.052 0.111 -0.206 1.783 ----- RESID 191 (A): -0.850 0.327 1.446 0.588 0.625 -0.978 RESID 192 (A): -0.086 0.009 -1.090 -0.390 -1.948 0.783 RESID 193 (T): 3.001 -0.298 ----- 1.822 -0.926 0.511 RESID 194 (H): -2.397 0.027 -0.834 0.468 -2.002 0.326 RESID 195 (A): -0.914 0.097 ----- 0.953 0.031 0.235 RESID 196 (L): -2.819 0.048 -1.548 -1.130 -1.296 -0.222 RESID 197 (G): 3.307 ----- 3.204 0.944 ----- -0.503 RESID 198 (H): 2.523 0.382 1.616 0.507 -2.016 -0.152 RESID 199 (S): 3.543 0.039 -1.101 -2.095 0.520 0.135 RESID 200 (L): -2.729 ----- 0.437 0.331 0.475 -0.040 RESID 201 (G): 2.202 ----- -0.326 -1.233 ----- 0.280 RESID 202 (M): -1.672 0.105 0.929 -1.484 -1.023 1.029 RESID 203 (G): -1.610 ----- 0.404 -0.611 ----- 0.139 RESID 204 (H): -2.389 1.216 0.107 -1.930 -0.790 -0.253 RESID 205 (S): 1.095 -0.017 -1.756 -1.329 1.393 -0.937 RESID 206 (S): -1.868 -1.246 -1.259 4.887 -0.016 -0.610 RESID 207 (D): 2.246 0.270 -0.960 -2.146 -1.030 0.698 RESID 208 (P): ----- 0.372 1.396 -1.089 -0.576 ----- RESID 209 (N): 1.214 0.010 0.638 1.395 0.536 0.207 RESID 210 (A): 1.670 -0.345 1.161 1.458 -1.675 1.050 RESID 211 (V): 7.658 0.474 2.992 0.209 -1.055 2.826 RESID 212 (M): -0.673 ----- 1.202 -0.304 -3.672 0.058 RESID 213 (Y): 4.177 1.072 3.129 0.033 0.859 0.551 RESID 214 (P): ----- -0.790 0.690 2.083 1.034 ----- RESID 215 (T): -10.617 -0.024 -0.023 -0.796 2.282 -1.091 RESID 216 (Y): -0.009 -0.185 -0.133 -0.411 2.067 0.696 RESID 217 (G): 0.599 ----- 0.062 -0.625 ----- -1.090 RESID 218 (N): 4.483 0.351 0.206 0.688 -1.150 0.200 RESID 219 (G): -0.715 ----- -0.572 -0.407 ----- 0.101 RESID 220 (D): 2.524 ----- ----- ----- ----- 0.170 RESID 221 (P): ----- ----- -0.139 -5.819 -1.017 ----- RESID 222 (Q): -5.997 -0.004 -0.592 -0.324 0.329 -0.418 RESID 223 (N): 0.190 0.161 -0.709 -0.222 0.577 -0.337 RESID 224 (F): 0.370 -0.369 -1.671 1.139 -0.582 -0.772 RESID 225 (K): 0.097 0.514 -0.165 0.305 -0.249 -0.399 RESID 226 (L): -1.570 0.083 0.637 0.451 -0.705 -0.188 RESID 227 (S): 4.016 0.035 -0.108 0.007 1.057 1.357 RESID 228 (Q): 1.694 0.752 ----- ----- ----- -0.691 RESID 229 (D): 5.725 0.028 0.374 0.989 3.189 -0.423 RESID 230 (D): -0.381 -0.083 -0.298 1.142 2.309 -0.119 RESID 231 (I): 0.511 -0.044 -0.199 0.043 0.525 0.122 RESID 232 (K): -0.903 0.089 1.542 -0.237 0.125 0.239 RESID 233 (G): -1.605 ----- 0.305 0.867 ----- 0.375 RESID 234 (I): 3.116 ----- 1.016 -1.737 -0.769 1.108 RESID 235 (Q): 3.335 0.262 1.637 -1.662 -1.133 -0.180 RESID 236 (K): 5.144 -0.187 0.346 0.812 0.052 0.233 RESID 237 (L): -2.494 -0.363 0.068 0.815 0.667 -0.713 RESID 238 (Y): -5.328 0.155 -0.937 -0.738 1.414 -1.308 RESID 239 (G): 5.125 ----- -1.414 -1.298 ----- 0.310 RESID 240 (K): -8.447 0.166 2.152 -1.003 1.119 -0.615 RESID 241 (R): 1.294 -0.412 1.658 1.464 -2.500 -0.729 RESID 246 (K): ----- -0.023 -0.959 0.947 -0.604 ----- DATA CS_STAT_INFO N RMS: 3.258 ppm Count: 217 Average Difference: -0.646 +/- 3.201 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 249 Average Difference: 0.002 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 230 Average Difference: 0.088 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.346 ppm Count: 235 Average Difference: 0.020 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 211 Average Difference: 0.035 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 218 Average Difference: -0.059 +/- 0.696 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.540 -0.233 RESID 2 (Q): C 176.492 176.492 176.244 0.248 RESID 2 (Q): CA 56.749 56.749 55.615 1.134 RESID 2 (Q): CB 28.654 28.654 29.634 -0.980 RESID 3 (E): N 121.668 121.668 121.177 0.491 RESID 3 (E): HA 3.789 3.789 4.143 -0.354 RESID 3 (E): C 176.278 176.278 178.328 -2.050 RESID 3 (E): CA 57.059 57.059 58.448 -1.389 RESID 3 (E): CB 29.691 29.691 29.029 0.662 RESID 3 (E): H 8.331 8.331 8.527 -0.196 RESID 4 (A): N 124.493 124.493 122.270 2.223 RESID 4 (A): HA 4.510 4.510 4.202 0.308 RESID 4 (A): C 178.428 178.428 179.824 -1.396 RESID 4 (A): CA 54.677 54.677 54.718 -0.041 RESID 4 (A): CB 18.709 18.709 18.057 0.652 RESID 4 (A): H 8.131 8.131 8.343 -0.212 RESID 5 (G): N 108.204 108.204 106.048 2.156 RESID 5 (G): C 174.858 174.858 175.616 -0.758 RESID 5 (G): CA 47.661 47.661 45.804 1.857 RESID 5 (G): H 8.279 8.279 8.691 -0.412 RESID 6 (G): N 108.820 108.820 108.479 0.341 RESID 6 (G): C 174.189 174.189 174.255 -0.066 RESID 6 (G): CA 44.413 44.413 43.964 0.449 RESID 6 (G): H 8.246 8.246 7.728 0.518 RESID 7 (M): N 119.938 119.938 119.925 0.013 RESID 7 (M): HA 4.659 4.659 4.680 -0.021 RESID 7 (M): C 176.191 176.191 175.730 0.461 RESID 7 (M): CA 54.799 54.799 55.569 -0.770 RESID 7 (M): CB 33.046 33.046 34.340 -1.294 RESID 7 (M): H 8.005 8.005 7.966 0.039 RESID 8 (S): N 118.919 118.919 116.007 2.912 RESID 8 (S): HA 4.239 4.239 4.661 -0.422 RESID 8 (S): C 174.949 174.949 175.513 -0.564 RESID 8 (S): CA 58.160 58.160 56.907 1.254 RESID 8 (S): CB 65.440 65.440 64.605 0.835 RESID 8 (S): H 8.731 8.731 8.336 0.395 RESID 9 (E): N 122.442 122.442 122.446 -0.004 RESID 9 (E): HA 4.321 4.321 4.123 0.198 RESID 9 (E): C 178.604 178.604 178.110 0.494 RESID 9 (E): CA 59.467 59.467 59.582 -0.115 RESID 9 (E): CB 29.176 29.176 29.406 -0.230 RESID 9 (E): H 8.901 8.901 8.932 -0.031 RESID 10 (L): N 120.568 120.568 119.183 1.385 RESID 10 (L): C 179.307 179.307 179.055 0.252 RESID 10 (L): CA 57.480 57.480 58.113 -0.633 RESID 10 (L): CB 41.575 41.575 41.098 0.477 RESID 10 (L): H 8.020 8.020 7.925 0.095 RESID 11 (Q): N 119.930 119.930 118.667 1.263 RESID 11 (Q): HA 4.134 4.134 4.108 0.026 RESID 11 (Q): C 178.330 178.330 178.648 -0.318 RESID 11 (Q): CA 58.818 58.818 58.896 -0.078 RESID 11 (Q): CB 27.864 27.864 28.346 -0.482 RESID 11 (Q): H 7.811 7.811 7.862 -0.051 RESID 12 (W): N 121.031 121.031 120.938 0.093 RESID 12 (W): HA 4.414 4.414 4.372 0.042 RESID 12 (W): C 178.874 178.874 177.949 0.925 RESID 12 (W): CA 60.507 60.507 60.333 0.174 RESID 12 (W): CB 29.387 29.387 29.654 -0.267 RESID 12 (W): H 8.205 8.205 7.849 0.356 RESID 13 (E): N 121.877 121.877 120.204 1.673 RESID 13 (E): C 179.425 179.425 178.685 0.740 RESID 13 (E): CA 60.037 60.037 59.621 0.416 RESID 13 (E): CB 28.922 28.922 29.670 -0.748 RESID 13 (E): H 8.434 8.434 8.405 0.029 RESID 14 (Q): N 120.449 120.449 119.055 1.394 RESID 14 (Q): HA 4.238 4.238 3.840 0.398 RESID 14 (Q): C 179.210 179.210 178.393 0.817 RESID 14 (Q): CA 58.882 58.882 58.751 0.131 RESID 14 (Q): CB 27.750 27.750 28.628 -0.878 RESID 14 (Q): H 8.124 8.124 8.405 -0.281 RESID 15 (A): N 123.114 123.114 121.066 2.048 RESID 15 (A): HA 4.390 4.390 4.023 0.367 RESID 15 (A): C 179.352 179.352 179.515 -0.163 RESID 15 (A): CA 54.965 54.965 55.268 -0.303 RESID 15 (A): CB 18.663 18.663 17.932 0.731 RESID 15 (A): H 8.344 8.344 7.573 0.771 RESID 16 (Q): N 117.718 117.718 118.257 -0.539 RESID 16 (Q): HA 3.782 3.782 3.936 -0.154 RESID 16 (Q): C 177.719 177.719 177.803 -0.084 RESID 16 (Q): CA 60.281 60.281 58.680 1.601 RESID 16 (Q): CB 28.536 28.536 28.593 -0.057 RESID 16 (Q): H 8.500 8.500 7.600 0.900 RESID 17 (D): N 120.040 120.040 119.564 0.476 RESID 17 (D): HA 4.536 4.536 4.305 0.231 RESID 17 (D): C 177.630 177.630 178.300 -0.670 RESID 17 (D): CA 57.805 57.805 57.341 0.464 RESID 17 (D): CB 41.864 41.864 40.910 0.954 RESID 17 (D): H 7.871 7.871 8.266 -0.395 RESID 18 (Y): N 122.465 122.465 119.018 3.447 RESID 18 (Y): HA 4.190 4.190 4.273 -0.083 RESID 18 (Y): C 178.439 178.439 177.941 0.498 RESID 18 (Y): CA 61.846 61.846 60.380 1.466 RESID 18 (Y): CB 39.940 39.940 38.337 1.603 RESID 18 (Y): H 8.244 8.244 8.287 -0.043 RESID 19 (L): N 117.635 117.635 118.701 -1.066 RESID 19 (L): HA 4.132 4.132 4.109 0.023 RESID 19 (L): C 180.940 180.940 178.189 2.751 RESID 19 (L): CA 57.505 57.505 56.876 0.629 RESID 19 (L): CB 40.598 40.598 41.316 -0.718 RESID 19 (L): H 8.713 8.713 7.591 1.122 RESID 20 (K): N 124.594 124.594 116.508 8.086 RESID 20 (K): HA 4.084 4.084 4.148 -0.064 RESID 20 (K): C 178.387 178.387 177.976 0.411 RESID 20 (K): CA 59.805 59.805 59.031 0.774 RESID 20 (K): CB 32.456 32.456 32.264 0.192 RESID 20 (K): H 8.815 8.815 7.439 1.376 RESID 21 (R): N 117.535 117.535 117.514 0.021 RESID 21 (R): HA 3.719 3.719 4.169 -0.450 RESID 21 (R): C 178.498 178.498 178.740 -0.242 RESID 21 (R): CA 59.244 59.244 57.986 1.258 RESID 21 (R): CB 29.441 29.441 29.662 -0.221 RESID 21 (R): H 7.810 7.810 7.300 0.510 RESID 22 (F): N 112.113 112.113 121.273 -9.160 RESID 22 (F): HA 4.911 4.911 4.225 0.686 RESID 22 (F): C 174.875 174.875 174.742 0.133 RESID 22 (F): CA 57.475 57.475 61.180 -3.705 RESID 22 (F): CB 39.169 39.169 39.877 -0.708 RESID 22 (F): H 8.010 8.010 8.036 -0.026 RESID 23 (Y): N 116.187 116.187 116.470 -0.283 RESID 23 (Y): C 173.455 173.455 175.580 -2.125 RESID 23 (Y): CA 58.427 58.427 56.616 1.811 RESID 23 (Y): CB 39.529 39.529 37.259 2.270 RESID 23 (Y): H 7.680 7.680 7.789 -0.109 RESID 24 (L): N 115.570 115.570 118.437 -2.867 RESID 24 (L): HA 4.150 4.150 3.349 0.801 RESID 24 (L): C 176.661 176.661 175.671 0.990 RESID 24 (L): CA 56.152 56.152 57.322 -1.170 RESID 24 (L): CB 36.863 36.863 40.735 -3.872 RESID 24 (L): H 7.238 7.238 7.690 -0.452 RESID 25 (Y): N 119.901 119.901 119.166 0.735 RESID 25 (Y): HA 4.359 4.359 4.832 -0.473 RESID 25 (Y): C 173.784 173.784 173.681 0.103 RESID 25 (Y): CA 58.247 58.247 57.224 1.023 RESID 25 (Y): CB 39.079 39.079 39.564 -0.485 RESID 25 (Y): H 7.845 7.845 8.237 -0.392 RESID 26 (D): N 129.338 129.338 127.835 1.503 RESID 26 (D): HA 4.451 4.451 5.082 -0.631 RESID 26 (D): C 175.282 175.282 176.585 -1.303 RESID 26 (D): CA 52.433 52.433 53.571 -1.138 RESID 26 (D): CB 41.249 41.249 41.450 -0.201 RESID 26 (D): H 8.108 8.108 8.245 -0.137 RESID 27 (S): C 175.204 175.204 175.846 -0.642 RESID 27 (S): CA 59.424 59.424 59.438 -0.014 RESID 27 (S): CB 63.535 63.535 63.765 -0.230 RESID 28 (E): N 122.058 122.058 120.862 1.196 RESID 28 (E): HA 4.325 4.325 4.143 0.182 RESID 28 (E): C 177.073 177.073 176.488 0.585 RESID 28 (E): CA 57.212 57.212 58.203 -0.991 RESID 28 (E): CB 29.570 29.570 29.368 0.202 RESID 28 (E): H 8.255 8.255 8.723 -0.468 RESID 29 (T): N 114.161 114.161 109.610 4.551 RESID 29 (T): HA 4.260 4.260 4.281 -0.021 RESID 29 (T): C 174.591 174.591 175.029 -0.438 RESID 29 (T): CA 61.976 61.976 61.318 0.658 RESID 29 (T): CB 69.385 69.385 68.353 1.032 RESID 29 (T): H 7.498 7.498 7.422 0.076 RESID 30 (K): HA 4.218 4.218 4.165 0.053 RESID 30 (K): H 8.218 8.218 7.602 0.616 RESID 31 (N): HA 4.424 4.424 4.452 -0.028 RESID 31 (N): CB 39.133 39.133 38.914 0.219 RESID 32 (A): N 126.484 126.484 123.311 3.173 RESID 32 (A): HA 4.296 4.296 4.186 0.110 RESID 32 (A): C 178.012 178.012 178.636 -0.624 RESID 32 (A): CA 53.760 53.760 54.960 -1.200 RESID 32 (A): CB 18.770 18.770 19.154 -0.384 RESID 32 (A): H 8.411 8.411 8.652 -0.241 RESID 33 (N): N 116.885 116.885 116.785 0.100 RESID 33 (N): HA 4.698 4.698 4.463 0.235 RESID 33 (N): C 176.240 176.240 177.438 -1.198 RESID 33 (N): CA 54.187 54.187 56.087 -1.900 RESID 33 (N): CB 38.585 38.585 38.581 0.004 RESID 33 (N): H 8.309 8.309 8.065 0.244 RESID 34 (S): N 116.836 116.836 114.962 1.874 RESID 34 (S): HA 4.544 4.544 4.433 0.111 RESID 34 (S): C 175.253 175.253 175.680 -0.427 RESID 34 (S): CA 59.583 59.583 60.603 -1.020 RESID 34 (S): CB 63.919 63.919 63.359 0.560 RESID 34 (S): H 8.115 8.115 7.936 0.179 RESID 35 (L): N 125.355 125.355 124.646 0.709 RESID 35 (L): HA 3.576 3.576 4.068 -0.492 RESID 35 (L): C 177.973 177.973 178.008 -0.035 RESID 35 (L): CA 58.497 58.497 58.363 0.134 RESID 35 (L): CB 40.692 40.692 42.002 -1.310 RESID 35 (L): H 8.312 8.312 7.468 0.844 RESID 36 (E): N 119.201 119.201 118.946 0.255 RESID 36 (E): HA 3.914 3.914 3.994 -0.080 RESID 36 (E): C 178.141 178.141 178.853 -0.712 RESID 36 (E): CA 59.659 59.659 59.185 0.474 RESID 36 (E): CB 29.313 29.313 28.875 0.438 RESID 36 (E): H 8.225 8.225 8.074 0.151 RESID 37 (A): N 120.746 120.746 122.519 -1.773 RESID 37 (A): HA 4.079 4.079 4.073 0.006 RESID 37 (A): C 181.485 181.485 179.691 1.794 RESID 37 (A): CA 55.459 55.459 54.813 0.646 RESID 37 (A): CB 18.167 18.167 18.594 -0.427 RESID 37 (A): H 7.917 7.917 7.618 0.299 RESID 38 (K): N 119.326 119.326 118.881 0.445 RESID 38 (K): HA 4.331 4.331 4.027 0.304 RESID 38 (K): C 177.946 177.946 178.772 -0.826 RESID 38 (K): CA 57.704 57.704 58.566 -0.862 RESID 38 (K): CB 31.800 31.800 31.656 0.144 RESID 38 (K): H 8.216 8.216 8.141 0.075 RESID 39 (L): N 122.736 122.736 120.413 2.323 RESID 39 (L): HA 3.941 3.941 3.960 -0.019 RESID 39 (L): C 178.819 178.819 178.777 0.042 RESID 39 (L): CA 58.081 58.081 58.156 -0.075 RESID 39 (L): CB 40.628 40.628 41.341 -0.713 RESID 39 (L): H 8.666 8.666 8.230 0.436 RESID 40 (K): N 118.411 118.411 118.607 -0.196 RESID 40 (K): HA 4.638 4.638 3.927 0.711 RESID 40 (K): C 179.329 179.329 178.380 0.949 RESID 40 (K): CA 60.133 60.133 60.033 0.100 RESID 40 (K): CB 31.785 31.785 32.197 -0.412 RESID 40 (K): H 8.227 8.227 7.606 0.621 RESID 41 (E): N 121.329 121.329 118.136 3.193 RESID 41 (E): HA 4.093 4.093 4.131 -0.038 RESID 41 (E): C 178.989 178.989 178.984 0.005 RESID 41 (E): CA 59.760 59.760 58.952 0.808 RESID 41 (E): CB 29.836 29.836 28.856 0.980 RESID 41 (E): H 7.718 7.718 7.641 0.077 RESID 42 (M): N 123.817 123.817 120.559 3.258 RESID 42 (M): HA 4.107 4.107 4.353 -0.246 RESID 42 (M): C 177.719 177.719 177.981 -0.262 RESID 42 (M): CA 59.912 59.912 58.704 1.208 RESID 42 (M): CB 30.506 30.506 32.850 -2.344 RESID 42 (M): H 7.657 7.657 7.559 0.098 RESID 43 (Q): N 119.998 119.998 118.325 1.673 RESID 43 (Q): HA 3.805 3.805 4.088 -0.283 RESID 43 (Q): C 177.604 177.604 178.908 -1.304 RESID 43 (Q): CA 59.965 59.965 58.688 1.277 RESID 43 (Q): CB 26.555 26.555 27.659 -1.103 RESID 43 (Q): H 8.910 8.910 7.935 0.975 RESID 44 (K): N 119.165 119.165 118.204 0.961 RESID 44 (K): HA 4.055 4.055 4.228 -0.173 RESID 44 (K): C 179.991 179.991 178.754 1.237 RESID 44 (K): CA 59.561 59.561 58.037 1.524 RESID 44 (K): CB 32.298 32.298 32.027 0.271 RESID 44 (K): H 8.507 8.507 7.625 0.882 RESID 45 (F): N 123.602 123.602 119.426 4.176 RESID 45 (F): HA 3.901 3.901 4.343 -0.443 RESID 45 (F): C 177.606 177.606 176.481 1.125 RESID 45 (F): CA 63.034 63.034 60.643 2.391 RESID 45 (F): CB 39.866 39.866 39.322 0.544 RESID 45 (F): H 8.445 8.445 7.528 0.917 RESID 46 (F): N 112.715 112.715 115.110 -2.395 RESID 46 (F): HA 4.597 4.597 4.499 0.098 RESID 46 (F): C 175.285 175.285 177.286 -2.001 RESID 46 (F): CA 60.675 60.675 60.303 0.372 RESID 46 (F): CB 39.459 39.459 40.462 -1.003 RESID 46 (F): H 8.272 8.272 8.181 0.091 RESID 47 (G): N 110.438 110.438 106.956 3.482 RESID 47 (G): C 174.935 174.935 174.444 0.491 RESID 47 (G): CA 47.011 47.011 45.285 1.726 RESID 47 (G): H 7.926 7.926 8.576 -0.650 RESID 48 (L): N 121.830 121.830 119.127 2.703 RESID 48 (L): HA 4.924 4.924 4.639 0.285 RESID 48 (L): C 174.009 174.009 175.999 -1.990 RESID 48 (L): CA 51.835 51.835 53.736 -1.901 RESID 48 (L): CB 41.463 41.463 40.930 0.533 RESID 48 (L): H 8.762 8.762 7.614 1.148 RESID 49 (P): HA 4.238 4.238 4.403 -0.165 RESID 49 (P): C 176.874 176.874 176.760 0.114 RESID 49 (P): CA 63.518 63.518 63.824 -0.305 RESID 49 (P): CB 31.079 31.079 31.851 -0.772 RESID 50 (I): N 126.859 126.859 118.701 8.158 RESID 50 (I): HA 4.101 4.101 4.047 0.054 RESID 50 (I): C 176.540 176.540 175.599 0.941 RESID 50 (I): CA 60.956 60.956 61.924 -0.968 RESID 50 (I): CB 36.393 36.393 36.338 0.055 RESID 50 (I): H 8.548 8.548 7.898 0.650 RESID 51 (T): N 116.443 116.443 118.330 -1.887 RESID 51 (T): HA 4.584 4.584 4.515 0.069 RESID 51 (T): C 176.672 176.672 175.107 1.565 RESID 51 (T): CA 60.979 60.979 60.993 -0.014 RESID 51 (T): CB 71.505 71.505 70.587 0.918 RESID 51 (T): H 8.001 8.001 7.815 0.186 RESID 52 (G): N 112.719 112.719 111.600 1.119 RESID 52 (G): C 170.609 170.609 174.634 -4.025 RESID 52 (G): CA 46.746 46.746 45.936 0.810 RESID 52 (G): H 9.499 9.499 8.636 0.863 RESID 53 (M): N 116.621 116.621 118.442 -1.821 RESID 53 (M): HA 4.023 4.023 4.549 -0.526 RESID 53 (M): C 174.695 174.695 174.769 -0.074 RESID 53 (M): CA 53.460 53.460 54.824 -1.364 RESID 53 (M): CB 35.408 35.408 34.436 0.972 RESID 53 (M): H 7.993 7.993 7.402 0.591 RESID 54 (L): N 122.679 122.679 121.346 1.333 RESID 54 (L): HA 3.751 3.751 4.315 -0.564 RESID 54 (L): C 174.784 174.784 174.806 -0.022 RESID 54 (L): CA 55.301 55.301 55.945 -0.644 RESID 54 (L): CB 42.010 42.010 42.371 -0.361 RESID 54 (L): H 7.940 7.940 8.011 -0.071 RESID 55 (N): N 115.797 115.797 118.463 -2.666 RESID 55 (N): HA 4.749 4.749 4.678 0.071 RESID 55 (N): C 175.459 175.459 174.288 1.171 RESID 55 (N): CA 51.843 51.843 53.762 -1.919 RESID 55 (N): CB 40.357 40.357 38.697 1.660 RESID 55 (N): H 6.543 6.543 8.121 -1.578 RESID 56 (S): N 121.507 121.507 115.137 6.370 RESID 56 (S): HA 4.638 4.638 4.399 0.239 RESID 56 (S): C 175.727 175.727 175.845 -0.118 RESID 56 (S): CA 57.932 57.932 59.418 -1.486 RESID 56 (S): CB 63.786 63.786 63.493 0.292 RESID 56 (S): H 8.213 8.213 8.019 0.194 RESID 57 (R): N 122.951 122.951 120.654 2.297 RESID 57 (R): HA 4.201 4.201 4.542 -0.341 RESID 57 (R): C 178.560 178.560 178.573 -0.013 RESID 57 (R): CA 58.432 58.432 58.078 0.354 RESID 57 (R): CB 29.105 29.105 29.865 -0.760 RESID 57 (R): H 7.895 7.895 8.569 -0.674 RESID 58 (V): N 118.778 118.778 119.400 -0.622 RESID 58 (V): HA 3.331 3.331 3.490 -0.159 RESID 58 (V): C 177.370 177.370 177.154 0.216 RESID 58 (V): CA 66.382 66.382 66.157 0.225 RESID 58 (V): CB 32.209 32.209 31.420 0.789 RESID 58 (V): H 7.583 7.583 7.874 -0.291 RESID 59 (I): N 119.159 119.159 117.394 1.765 RESID 59 (I): HA 3.413 3.413 3.673 -0.260 RESID 59 (I): C 177.067 177.067 177.841 -0.774 RESID 59 (I): CA 63.633 63.633 62.544 1.089 RESID 59 (I): CB 36.696 36.696 36.719 -0.023 RESID 59 (I): H 7.323 7.323 7.909 -0.586 RESID 60 (E): N 119.367 119.367 119.611 -0.244 RESID 60 (E): HA 3.738 3.738 3.923 -0.185 RESID 60 (E): C 179.978 179.978 178.996 0.982 RESID 60 (E): CA 59.258 59.258 60.091 -0.833 RESID 60 (E): CB 29.388 29.388 29.380 0.009 RESID 60 (E): H 7.879 7.879 7.489 0.390 RESID 61 (I): N 118.816 118.816 115.518 3.298 RESID 61 (I): HA 3.439 3.439 3.785 -0.346 RESID 61 (I): C 179.033 179.033 176.515 2.518 RESID 61 (I): CA 64.838 64.838 64.313 0.525 RESID 61 (I): CB 36.899 36.899 37.829 -0.930 RESID 61 (I): H 7.246 7.246 7.320 -0.074 RESID 62 (M): N 119.986 119.986 116.435 3.551 RESID 62 (M): HA 3.444 3.444 4.076 -0.632 RESID 62 (M): C 176.185 176.185 178.030 -1.845 RESID 62 (M): CA 59.014 59.014 56.507 2.507 RESID 62 (M): CB 31.250 31.250 31.537 -0.287 RESID 62 (M): H 7.835 7.835 7.381 0.454 RESID 63 (Q): N 116.163 116.163 115.355 0.808 RESID 63 (Q): HA 4.278 4.278 4.199 0.079 RESID 63 (Q): C 176.727 176.727 176.611 0.116 RESID 63 (Q): CA 56.138 56.138 56.754 -0.616 RESID 63 (Q): CB 29.066 29.066 29.270 -0.204 RESID 63 (Q): H 7.454 7.454 7.538 -0.084 RESID 64 (K): N 121.430 121.430 121.091 0.339 RESID 64 (K): HA 4.543 4.543 4.416 0.127 RESID 64 (K): C 174.724 174.724 174.199 0.525 RESID 64 (K): CA 55.517 55.517 54.303 1.214 RESID 64 (K): CB 31.597 31.597 32.620 -1.023 RESID 64 (K): H 7.483 7.483 7.343 0.140 RESID 65 (P): HA 2.436 2.436 4.358 -1.922 RESID 65 (P): C 176.158 176.158 175.618 0.540 RESID 65 (P): CA 62.888 62.888 63.216 -0.328 RESID 65 (P): CB 31.833 31.833 32.543 -0.710 RESID 66 (R): N 112.697 112.697 121.376 -8.679 RESID 66 (R): HA 4.408 4.408 4.731 -0.323 RESID 66 (R): C 174.478 174.478 175.275 -0.797 RESID 66 (R): CA 54.636 54.636 54.012 0.624 RESID 66 (R): CB 34.673 34.673 33.382 1.291 RESID 66 (R): H 8.146 8.146 8.224 -0.078 RESID 67 (C): N 121.740 121.740 118.532 3.208 RESID 67 (C): HA 4.440 4.440 4.433 0.007 RESID 67 (C): C 175.659 175.659 175.948 -0.289 RESID 67 (C): CA 59.195 59.195 59.042 0.153 RESID 67 (C): CB 30.206 30.206 29.657 0.549 RESID 67 (C): H 7.757 7.757 8.752 -0.995 RESID 68 (G): N 116.217 116.217 111.800 4.417 RESID 68 (G): C 172.210 172.210 173.820 -1.610 RESID 68 (G): CA 46.559 46.559 44.747 1.812 RESID 68 (G): H 9.704 9.704 8.974 0.730 RESID 69 (V): N 126.372 126.372 120.812 5.560 RESID 69 (V): HA 3.831 3.831 4.252 -0.421 RESID 69 (V): C 173.538 173.538 173.726 -0.188 RESID 69 (V): CA 61.368 61.368 57.858 3.510 RESID 69 (V): CB 32.523 32.523 31.509 1.014 RESID 69 (V): H 9.113 9.113 7.165 1.948 RESID 70 (P): HA 4.950 4.950 4.101 0.849 RESID 70 (P): C 175.019 175.019 175.528 -0.509 RESID 70 (P): CA 63.348 63.348 61.883 1.465 RESID 70 (P): CB 32.358 32.358 32.665 -0.307 RESID 71 (D): N 118.986 118.986 117.961 1.025 RESID 71 (D): HA 4.433 4.433 4.608 -0.175 RESID 71 (D): C 175.166 175.166 175.913 -0.747 RESID 71 (D): CA 55.368 55.368 53.463 1.905 RESID 71 (D): CB 39.864 39.864 42.071 -2.207 RESID 71 (D): H 8.054 8.054 7.891 0.163 RESID 72 (V): N 112.953 112.953 115.470 -2.517 RESID 72 (V): HA 4.296 4.296 4.372 -0.076 RESID 72 (V): C 174.330 174.330 174.500 -0.170 RESID 72 (V): CA 59.645 59.645 60.998 -1.353 RESID 72 (V): CB 33.872 33.872 34.637 -0.765 RESID 72 (V): H 6.430 6.430 7.297 -0.867 RESID 73 (A): N 125.869 125.869 128.605 -2.736 RESID 73 (A): HA 4.305 4.305 4.548 -0.243 RESID 73 (A): C 177.382 177.382 176.448 0.934 RESID 73 (A): CA 52.049 52.049 51.512 0.537 RESID 73 (A): CB 19.951 19.951 20.860 -0.909 RESID 73 (A): H 8.177 8.177 8.058 0.119 RESID 74 (E): N 120.724 120.724 118.454 2.270 RESID 74 (E): HA 4.103 4.103 4.397 -0.294 RESID 74 (E): C 176.246 176.246 174.642 1.604 RESID 74 (E): CA 56.792 56.792 56.108 0.684 RESID 74 (E): CB 29.785 29.785 30.575 -0.790 RESID 74 (E): H 8.381 8.381 8.268 0.113 RESID 75 (Y): N 121.473 121.473 119.146 2.327 RESID 75 (Y): HA 4.445 4.445 4.210 0.235 RESID 75 (Y): C 175.633 175.633 174.017 1.616 RESID 75 (Y): CA 58.327 58.327 58.509 -0.182 RESID 75 (Y): CB 38.413 38.413 37.645 0.768 RESID 75 (Y): H 8.065 8.065 8.470 -0.405 RESID 76 (S): N 117.860 117.860 115.264 2.596 RESID 76 (S): HA 3.886 3.886 4.745 -0.859 RESID 76 (S): C 173.859 173.859 172.767 1.092 RESID 76 (S): CA 58.250 58.250 56.977 1.273 RESID 76 (S): CB 64.117 64.117 65.449 -1.332 RESID 76 (S): H 7.748 7.748 7.519 0.229 RESID 77 (L): N 123.789 123.789 121.861 1.928 RESID 77 (L): HA 4.146 4.146 4.518 -0.372 RESID 77 (L): C 176.451 176.451 176.219 0.232 RESID 77 (L): CA 55.464 55.464 55.606 -0.142 RESID 77 (L): CB 41.957 41.957 42.993 -1.036 RESID 77 (L): H 7.979 7.979 8.712 -0.733 RESID 78 (F): N 119.275 119.275 116.584 2.691 RESID 78 (F): HA 4.876 4.876 4.195 0.681 RESID 78 (F): C 173.844 173.844 173.890 -0.046 RESID 78 (F): CA 55.372 55.372 57.412 -2.040 RESID 78 (F): CB 39.164 39.164 36.394 2.770 RESID 78 (F): H 7.827 7.827 7.625 0.203 RESID 79 (P): HA 4.356 4.356 4.447 -0.091 RESID 79 (P): C 176.433 176.433 176.144 0.289 RESID 79 (P): CA 63.850 63.850 62.239 1.611 RESID 79 (P): CB 31.692 31.692 32.503 -0.811 RESID 80 (N): N 118.057 118.057 119.765 -1.708 RESID 80 (N): HA 4.647 4.647 4.628 0.019 RESID 80 (N): C 174.305 174.305 174.943 -0.638 RESID 80 (N): CA 52.860 52.860 53.489 -0.629 RESID 80 (N): CB 39.583 39.583 38.195 1.388 RESID 80 (N): H 8.068 8.068 8.472 -0.404 RESID 81 (S): HA 4.565 4.565 4.238 0.327 RESID 81 (S): CA 56.800 56.800 58.329 -1.529 RESID 81 (S): CB 63.128 63.128 62.122 1.006 RESID 82 (P): HA 4.461 4.461 4.253 0.208 RESID 82 (P): C 174.589 174.589 176.406 -1.817 RESID 82 (P): CA 63.646 63.646 64.397 -0.751 RESID 82 (P): CB 31.254 31.254 32.038 -0.784 RESID 83 (K): N 114.578 114.578 117.757 -3.179 RESID 83 (K): HA 4.153 4.153 4.448 -0.295 RESID 83 (K): C 175.308 175.308 176.105 -0.797 RESID 83 (K): CA 54.407 54.407 54.241 0.166 RESID 83 (K): CB 34.418 34.418 34.260 0.158 RESID 83 (K): H 7.356 7.356 7.265 0.091 RESID 84 (W): N 122.455 122.455 122.552 -0.097 RESID 84 (W): HA 4.020 4.020 4.545 -0.525 RESID 84 (W): C 177.636 177.636 177.658 -0.022 RESID 84 (W): CA 57.471 57.471 58.610 -1.139 RESID 84 (W): CB 30.318 30.318 29.618 0.700 RESID 84 (W): H 8.050 8.050 8.324 -0.274 RESID 85 (T): N 113.501 113.501 117.061 -3.560 RESID 85 (T): HA 4.573 4.573 4.380 0.193 RESID 85 (T): C 174.757 174.757 175.137 -0.380 RESID 85 (T): CA 62.130 62.130 61.347 0.783 RESID 85 (T): CB 69.107 69.107 69.188 -0.081 RESID 85 (T): H 8.861 8.861 8.630 0.231 RESID 86 (S): N 117.270 117.270 118.553 -1.283 RESID 86 (S): HA 4.741 4.741 4.569 0.172 RESID 86 (S): C 173.457 173.457 174.550 -1.093 RESID 86 (S): CA 56.739 56.739 59.382 -2.643 RESID 86 (S): CB 64.717 64.717 64.178 0.539 RESID 86 (S): H 7.743 7.743 8.312 -0.569 RESID 87 (K): N 120.329 120.329 119.955 0.374 RESID 87 (K): HA 4.229 4.229 4.357 -0.128 RESID 87 (K): CA 57.592 57.592 57.193 0.399 RESID 87 (K): CB 32.123 32.123 32.930 -0.807 RESID 87 (K): H 8.285 8.285 8.415 -0.130 RESID 88 (V): N 117.531 117.531 117.360 0.171 RESID 88 (V): HA 4.655 4.655 4.481 0.174 RESID 88 (V): C 174.868 174.868 174.070 0.798 RESID 88 (V): CA 60.095 60.095 60.959 -0.864 RESID 88 (V): CB 33.695 33.695 35.366 -1.671 RESID 88 (V): H 7.428 7.428 7.147 0.281 RESID 89 (V): N 131.452 131.452 126.641 4.811 RESID 89 (V): HA 4.159 4.159 3.962 0.197 RESID 89 (V): C 175.758 175.758 174.513 1.245 RESID 89 (V): CA 60.721 60.721 60.637 0.084 RESID 89 (V): CB 34.173 34.173 33.937 0.236 RESID 89 (V): H 8.603 8.603 8.613 -0.010 RESID 90 (T): N 118.206 118.206 116.521 1.685 RESID 90 (T): HA 5.649 5.649 5.464 0.185 RESID 90 (T): C 174.579 174.579 173.425 1.154 RESID 90 (T): CA 58.959 58.959 58.955 0.004 RESID 90 (T): CB 72.288 72.288 72.096 0.192 RESID 90 (T): H 9.021 9.021 8.150 0.871 RESID 91 (Y): N 118.117 118.117 116.150 1.967 RESID 91 (Y): HA 5.698 5.698 5.515 0.183 RESID 91 (Y): C 171.233 171.233 172.688 -1.455 RESID 91 (Y): CA 55.432 55.432 55.966 -0.534 RESID 91 (Y): CB 42.260 42.260 41.118 1.142 RESID 91 (Y): H 8.555 8.555 8.254 0.301 RESID 92 (R): N 120.252 120.252 120.457 -0.205 RESID 92 (R): HA 4.697 4.697 4.684 0.013 RESID 92 (R): C 173.932 173.932 174.599 -0.667 RESID 92 (R): CA 54.841 54.841 54.714 0.127 RESID 92 (R): CB 34.686 34.686 34.594 0.092 RESID 92 (R): H 8.520 8.520 8.736 -0.216 RESID 93 (I): N 128.305 128.305 126.473 1.832 RESID 93 (I): HA 4.632 4.632 4.289 0.343 RESID 93 (I): C 175.468 175.468 176.543 -1.075 RESID 93 (I): CA 61.228 61.228 62.272 -1.044 RESID 93 (I): CB 37.225 37.225 38.288 -1.063 RESID 93 (I): H 8.886 8.886 8.782 0.104 RESID 94 (V): N 126.647 126.647 126.411 0.236 RESID 94 (V): HA 3.996 3.996 4.161 -0.165 RESID 94 (V): C 175.670 175.670 176.195 -0.525 RESID 94 (V): CA 63.414 63.414 63.392 0.022 RESID 94 (V): CB 33.019 33.019 32.671 0.348 RESID 94 (V): H 9.517 9.517 8.864 0.653 RESID 95 (S): N 113.398 113.398 113.733 -0.335 RESID 95 (S): HA 4.701 4.701 4.726 -0.025 RESID 95 (S): C 170.684 170.684 172.740 -2.056 RESID 95 (S): CA 56.945 56.945 56.970 -0.025 RESID 95 (S): CB 65.276 65.276 65.491 -0.215 RESID 95 (S): H 7.463 7.463 7.637 -0.174 RESID 96 (Y): N 116.512 116.512 120.493 -3.981 RESID 96 (Y): HA 4.264 4.264 4.761 -0.497 RESID 96 (Y): C 174.856 174.856 174.622 0.234 RESID 96 (Y): CA 58.637 58.637 56.255 2.382 RESID 96 (Y): CB 41.163 41.163 39.839 1.324 RESID 96 (Y): H 8.240 8.240 8.192 0.048 RESID 97 (T): CA 57.798 57.798 60.965 -3.167 RESID 97 (T): CB 67.420 67.420 69.196 -1.776 RESID 98 (R): N 128.156 128.156 123.550 4.606 RESID 98 (R): HA 4.325 4.325 4.201 0.124 RESID 98 (R): C 177.625 177.625 176.270 1.355 RESID 98 (R): CA 57.214 57.214 58.054 -0.840 RESID 98 (R): CB 29.480 29.480 29.958 -0.478 RESID 98 (R): H 8.914 8.914 8.509 0.405 RESID 99 (D): N 120.592 120.592 117.655 2.937 RESID 99 (D): HA 4.381 4.381 4.639 -0.258 RESID 99 (D): C 175.679 175.679 175.274 0.405 RESID 99 (D): CA 56.436 56.436 54.718 1.718 RESID 99 (D): CB 42.370 42.370 41.725 0.645 RESID 99 (D): H 8.708 8.708 8.085 0.623 RESID 100 (L): N 116.829 116.829 119.336 -2.507 RESID 100 (L): HA 4.956 4.956 4.696 0.260 RESID 100 (L): C 173.335 173.335 174.230 -0.895 RESID 100 (L): CA 51.037 51.037 51.790 -0.753 RESID 100 (L): CB 46.267 46.267 43.423 2.844 RESID 100 (L): H 6.916 6.916 7.157 -0.241 RESID 102 (H): HA 4.175 4.175 4.117 0.058 RESID 102 (H): C 177.649 177.649 177.296 0.353 RESID 102 (H): CA 58.673 58.673 59.419 -0.746 RESID 102 (H): CB 28.434 28.434 30.206 -1.772 RESID 103 (I): N 115.170 115.170 118.205 -3.035 RESID 103 (I): HA 4.173 4.173 3.887 0.286 RESID 103 (I): C 177.214 177.214 176.906 0.308 RESID 103 (I): CA 63.165 63.165 63.447 -0.282 RESID 103 (I): CB 37.765 37.765 37.526 0.239 RESID 103 (I): H 8.234 8.234 8.064 0.170 RESID 104 (T): N 119.374 119.374 117.300 2.074 RESID 104 (T): HA 4.045 4.045 4.009 0.036 RESID 104 (T): C 175.612 175.612 176.610 -0.998 RESID 104 (T): CA 66.568 66.568 67.288 -0.720 RESID 104 (T): CB 68.077 68.077 68.456 -0.379 RESID 104 (T): H 6.947 6.947 7.619 -0.672 RESID 105 (V): N 123.263 123.263 121.294 1.969 RESID 105 (V): HA 3.438 3.438 2.812 0.626 RESID 105 (V): C 177.322 177.322 176.939 0.383 RESID 105 (V): CA 67.947 67.947 67.341 0.606 RESID 105 (V): CB 31.269 31.269 31.560 -0.291 RESID 105 (V): H 7.407 7.407 8.072 -0.665 RESID 106 (D): N 119.972 119.972 119.465 0.507 RESID 106 (D): HA 4.322 4.322 4.495 -0.173 RESID 106 (D): C 179.747 179.747 178.194 1.553 RESID 106 (D): CA 58.235 58.235 57.201 1.034 RESID 106 (D): CB 40.362 40.362 40.917 -0.555 RESID 106 (D): H 8.627 8.627 7.787 0.840 RESID 107 (R): N 121.033 121.033 119.317 1.716 RESID 107 (R): HA 4.178 4.178 4.142 0.036 RESID 107 (R): C 179.485 179.485 178.483 1.002 RESID 107 (R): CA 59.580 59.580 58.629 0.951 RESID 107 (R): CB 30.208 30.208 29.394 0.814 RESID 107 (R): H 8.356 8.356 7.889 0.467 RESID 108 (L): N 121.463 121.463 120.813 0.650 RESID 108 (L): HA 4.305 4.305 4.173 0.132 RESID 108 (L): C 178.852 178.852 178.822 0.030 RESID 108 (L): CA 57.882 57.882 57.587 0.295 RESID 108 (L): CB 41.315 41.315 41.263 0.052 RESID 108 (L): H 8.790 8.790 7.774 1.016 RESID 109 (V): N 120.233 120.233 116.402 3.831 RESID 109 (V): HA 3.400 3.400 3.647 -0.247 RESID 109 (V): C 177.019 177.019 177.639 -0.620 RESID 109 (V): CA 68.046 68.046 67.027 1.019 RESID 109 (V): CB 31.189 31.189 31.200 -0.011 RESID 109 (V): H 8.787 8.787 7.774 1.013 RESID 110 (S): N 112.862 112.862 116.089 -3.227 RESID 110 (S): HA 4.300 4.300 4.043 0.257 RESID 110 (S): C 176.770 176.770 176.816 -0.046 RESID 110 (S): CA 61.744 61.744 61.467 0.278 RESID 110 (S): CB 62.742 62.742 62.803 -0.061 RESID 110 (S): H 7.605 7.605 7.957 -0.352 RESID 111 (K): N 122.319 122.319 122.060 0.259 RESID 111 (K): HA 4.061 4.061 4.108 -0.047 RESID 111 (K): C 178.309 178.309 178.303 0.006 RESID 111 (K): CA 59.814 59.814 59.222 0.592 RESID 111 (K): CB 32.509 32.509 32.629 -0.120 RESID 111 (K): H 8.156 8.156 7.959 0.197 RESID 112 (A): N 124.147 124.147 120.736 3.411 RESID 112 (A): HA 4.099 4.099 4.580 -0.481 RESID 112 (A): C 179.445 179.445 179.038 0.407 RESID 112 (A): CA 55.226 55.226 54.401 0.825 RESID 112 (A): CB 19.974 19.974 19.327 0.647 RESID 112 (A): H 8.278 8.278 7.525 0.753 RESID 113 (L): N 116.195 116.195 120.352 -4.157 RESID 113 (L): HA 3.751 3.751 4.104 -0.353 RESID 113 (L): C 179.537 179.537 177.918 1.619 RESID 113 (L): CA 57.744 57.744 58.078 -0.334 RESID 113 (L): CB 40.555 40.555 41.991 -1.436 RESID 113 (L): H 8.021 8.021 8.615 -0.594 RESID 114 (N): N 116.570 116.570 117.621 -1.051 RESID 114 (N): HA 4.546 4.546 4.132 0.414 RESID 114 (N): C 177.136 177.136 177.189 -0.053 RESID 114 (N): CA 55.764 55.764 55.940 -0.176 RESID 114 (N): CB 38.623 38.623 38.154 0.469 RESID 114 (N): H 8.212 8.212 8.211 0.001 RESID 115 (M): N 122.055 122.055 119.618 2.437 RESID 115 (M): HA 4.010 4.010 4.083 -0.073 RESID 115 (M): C 177.681 177.681 178.033 -0.352 RESID 115 (M): CA 59.445 59.445 59.222 0.223 RESID 115 (M): CB 31.616 31.616 32.532 -0.916 RESID 115 (M): H 7.937 7.937 7.655 0.282 RESID 116 (W): N 117.115 117.115 119.305 -2.190 RESID 116 (W): HA 4.518 4.518 4.307 0.211 RESID 116 (W): C 179.054 179.054 179.524 -0.470 RESID 116 (W): CA 59.511 59.511 59.312 0.199 RESID 116 (W): CB 30.873 30.873 29.344 1.529 RESID 116 (W): H 6.783 6.783 7.532 -0.749 RESID 117 (G): N 104.511 104.511 106.156 -1.645 RESID 117 (G): C 175.035 175.035 175.358 -0.323 RESID 117 (G): CA 46.997 46.997 46.375 0.622 RESID 117 (G): H 9.302 9.302 7.618 1.684 RESID 118 (K): N 118.580 118.580 120.117 -1.537 RESID 118 (K): HA 4.207 4.207 4.032 0.175 RESID 118 (K): C 177.235 177.235 177.256 -0.021 RESID 118 (K): CA 57.891 57.891 58.341 -0.450 RESID 118 (K): CB 31.905 31.905 31.941 -0.036 RESID 118 (K): H 7.940 7.940 7.792 0.148 RESID 119 (E): N 113.749 113.749 118.016 -4.267 RESID 119 (E): HA 4.838 4.838 4.406 0.432 RESID 119 (E): C 178.024 178.024 175.148 2.876 RESID 119 (E): CA 55.275 55.275 55.631 -0.356 RESID 119 (E): CB 30.686 30.686 29.983 0.703 RESID 119 (E): H 7.763 7.763 7.509 0.254 RESID 120 (I): N 111.144 111.144 111.931 -0.787 RESID 120 (I): HA 5.371 5.371 4.702 0.669 RESID 120 (I): C 174.033 174.033 173.629 0.404 RESID 120 (I): CA 58.454 58.454 57.499 0.955 RESID 120 (I): CB 41.929 41.929 39.919 2.010 RESID 120 (I): H 7.518 7.518 7.620 -0.102 RESID 121 (P): HA 4.662 4.662 4.396 0.266 RESID 121 (P): C 174.784 174.784 177.012 -2.228 RESID 121 (P): CA 62.015 62.015 63.578 -1.563 RESID 121 (P): CB 29.385 29.385 31.712 -2.327 RESID 122 (L): N 121.531 121.531 118.991 2.540 RESID 122 (L): HA 4.339 4.339 4.315 0.024 RESID 122 (L): C 173.977 173.977 176.358 -2.381 RESID 122 (L): CA 54.558 54.558 55.620 -1.062 RESID 122 (L): CB 45.399 45.399 42.941 2.458 RESID 122 (L): H 6.847 6.847 7.660 -0.813 RESID 123 (H): N 121.054 121.054 116.130 4.924 RESID 123 (H): HA 4.607 4.607 4.879 -0.272 RESID 123 (H): C 172.820 172.820 173.328 -0.508 RESID 123 (H): CA 54.509 54.509 55.324 -0.815 RESID 123 (H): CB 33.110 33.110 32.953 0.157 RESID 123 (H): H 7.760 7.760 8.374 -0.614 RESID 124 (F): N 120.465 120.465 122.989 -2.524 RESID 124 (F): HA 5.834 5.834 5.481 0.353 RESID 124 (F): C 175.677 175.677 175.194 0.483 RESID 124 (F): CA 56.292 56.292 56.727 -0.435 RESID 124 (F): CB 41.822 41.822 42.366 -0.544 RESID 124 (F): H 8.306 8.306 8.683 -0.377 RESID 125 (R): N 124.008 124.008 122.752 1.256 RESID 125 (R): HA 4.711 4.711 4.798 -0.087 RESID 125 (R): C 172.901 172.901 175.179 -2.278 RESID 125 (R): CA 54.274 54.274 54.801 -0.527 RESID 125 (R): CB 33.822 33.822 34.493 -0.671 RESID 125 (R): H 8.426 8.426 9.176 -0.750 RESID 126 (K): N 130.004 130.004 123.855 6.149 RESID 126 (K): HA 3.383 3.383 4.215 -0.832 RESID 126 (K): C 176.126 176.126 175.650 0.476 RESID 126 (K): CA 56.181 56.181 55.842 0.339 RESID 126 (K): CB 33.027 33.027 33.546 -0.519 RESID 126 (K): H 8.481 8.481 8.592 -0.111 RESID 127 (V): N 125.288 125.288 120.813 4.475 RESID 127 (V): HA 4.505 4.505 4.183 0.322 RESID 127 (V): C 175.565 175.565 175.040 0.525 RESID 127 (V): CA 59.949 59.949 61.594 -1.645 RESID 127 (V): CB 34.362 34.362 32.087 2.275 RESID 127 (V): H 8.721 8.721 8.251 0.470 RESID 128 (V): N 117.467 117.467 120.719 -3.252 RESID 128 (V): HA 4.329 4.329 4.014 0.315 RESID 128 (V): C 174.622 174.622 174.719 -0.097 RESID 128 (V): CA 62.118 62.118 61.749 0.368 RESID 128 (V): CB 32.510 32.510 31.723 0.787 RESID 128 (V): H 8.406 8.406 8.042 0.364 RESID 129 (W): N 119.986 119.986 121.198 -1.212 RESID 129 (W): HA 4.716 4.716 4.831 -0.115 RESID 129 (W): C 174.536 174.536 176.266 -1.730 RESID 129 (W): CA 55.917 55.917 57.159 -1.242 RESID 129 (W): CB 32.014 32.014 29.488 2.526 RESID 129 (W): H 7.435 7.435 7.264 0.171 RESID 130 (G): N 109.900 109.900 113.071 -3.171 RESID 130 (G): C 173.187 173.187 174.037 -0.850 RESID 130 (G): CA 44.480 44.480 44.494 -0.014 RESID 130 (G): H 8.006 8.006 8.355 -0.349 RESID 131 (T): N 116.142 116.142 117.283 -1.141 RESID 131 (T): HA 4.162 4.162 4.544 -0.382 RESID 131 (T): C 172.766 172.766 173.640 -0.874 RESID 131 (T): CA 63.212 63.212 61.675 1.538 RESID 131 (T): CB 69.308 69.308 70.472 -1.164 RESID 131 (T): H 8.233 8.233 8.235 -0.002 RESID 132 (A): N 129.807 129.807 123.977 5.830 RESID 132 (A): HA 4.516 4.516 4.538 -0.022 RESID 132 (A): C 175.358 175.358 176.622 -1.264 RESID 132 (A): CA 49.366 49.366 50.574 -1.208 RESID 132 (A): CB 22.798 22.798 21.565 1.233 RESID 132 (A): H 7.962 7.962 8.082 -0.120 RESID 133 (D): N 122.896 122.896 119.521 3.375 RESID 133 (D): HA 4.421 4.421 4.601 -0.180 RESID 133 (D): C 177.314 177.314 177.150 0.164 RESID 133 (D): CA 57.919 57.919 56.229 1.690 RESID 133 (D): CB 40.471 40.471 41.555 -1.084 RESID 133 (D): H 8.251 8.251 8.434 -0.183 RESID 134 (I): N 125.472 125.472 121.611 3.861 RESID 134 (I): HA 4.143 4.143 4.432 -0.289 RESID 134 (I): C 174.201 174.201 175.197 -0.996 RESID 134 (I): CA 61.271 61.271 61.201 0.070 RESID 134 (I): CB 38.710 38.710 37.662 1.048 RESID 134 (I): H 8.802 8.802 8.146 0.656 RESID 135 (M): N 127.265 127.265 128.240 -0.975 RESID 135 (M): HA 5.192 5.192 5.291 -0.099 RESID 135 (M): C 176.206 176.206 175.808 0.398 RESID 135 (M): CA 53.626 53.626 55.011 -1.385 RESID 135 (M): CB 32.639 32.639 34.529 -1.890 RESID 135 (M): H 7.418 7.418 8.220 -0.802 RESID 136 (I): N 125.440 125.440 124.033 1.407 RESID 136 (I): HA 5.589 5.589 5.066 0.523 RESID 136 (I): C 175.190 175.190 175.969 -0.779 RESID 136 (I): CA 60.108 60.108 58.494 1.614 RESID 136 (I): CB 40.940 40.940 36.571 4.370 RESID 136 (I): H 9.124 9.124 8.940 0.184 RESID 137 (G): N 112.211 112.211 114.877 -2.666 RESID 137 (G): C 170.855 170.855 171.900 -1.045 RESID 137 (G): CA 45.405 45.405 43.742 1.663 RESID 137 (G): H 8.594 8.594 8.116 0.478 RESID 138 (F): N 119.463 119.463 120.327 -0.864 RESID 138 (F): HA 5.496 5.496 4.931 0.565 RESID 138 (F): C 175.186 175.186 175.541 -0.355 RESID 138 (F): CA 55.995 55.995 57.751 -1.756 RESID 138 (F): CB 41.442 41.442 41.782 -0.340 RESID 138 (F): H 7.857 7.857 8.409 -0.552 RESID 139 (A): N 123.914 123.914 124.370 -0.456 RESID 139 (A): HA 4.731 4.731 4.534 0.197 RESID 139 (A): C 174.613 174.613 175.051 -0.438 RESID 139 (A): CA 51.035 51.035 52.286 -1.251 RESID 139 (A): CB 22.472 22.472 20.400 2.072 RESID 139 (A): H 8.955 8.955 8.354 0.601 RESID 140 (R): N 118.339 118.339 120.577 -2.238 RESID 140 (R): HA 5.106 5.106 5.015 0.091 RESID 140 (R): C 176.201 176.201 178.418 -2.217 RESID 140 (R): CA 54.166 54.166 55.077 -0.911 RESID 140 (R): CB 33.469 33.469 33.046 0.423 RESID 140 (R): H 8.546 8.546 8.481 0.065 RESID 141 (G): N 108.916 108.916 109.489 -0.573 RESID 141 (G): C 175.595 175.595 175.827 -0.232 RESID 141 (G): CA 46.290 46.290 47.441 -1.151 RESID 141 (G): H 8.989 8.989 9.182 -0.193 RESID 142 (A): N 121.448 121.448 123.309 -1.861 RESID 142 (A): HA 4.408 4.408 4.207 0.201 RESID 142 (A): C 177.027 177.027 178.184 -1.157 RESID 142 (A): CA 53.277 53.277 53.599 -0.322 RESID 142 (A): CB 17.964 17.964 18.199 -0.235 RESID 142 (A): H 8.642 8.642 8.387 0.255 RESID 143 (H): N 120.356 120.356 114.894 5.462 RESID 143 (H): HA 5.157 5.157 4.444 0.713 RESID 143 (H): C 174.303 174.303 176.320 -2.017 RESID 143 (H): CA 55.453 55.453 56.225 -0.772 RESID 143 (H): CB 27.791 27.791 29.770 -1.979 RESID 143 (H): H 8.990 8.990 8.177 0.813 RESID 144 (G): N 112.517 112.517 107.969 4.548 RESID 144 (G): C 173.758 173.758 173.034 0.724 RESID 144 (G): CA 46.095 46.095 44.352 1.743 RESID 144 (G): H 5.175 5.175 7.526 -2.351 RESID 145 (D): N 117.762 117.762 120.713 -2.951 RESID 145 (D): HA 4.698 4.698 4.794 -0.096 RESID 145 (D): C 175.851 175.851 175.420 0.431 RESID 145 (D): CA 51.959 51.959 52.760 -0.801 RESID 145 (D): CB 41.799 41.799 43.822 -2.022 RESID 145 (D): H 7.096 7.096 7.727 -0.631 RESID 146 (S): N 125.540 125.540 118.204 7.336 RESID 146 (S): HA 4.204 4.204 4.054 0.150 RESID 146 (S): C 172.319 172.319 173.985 -1.666 RESID 146 (S): CA 58.862 58.862 58.459 0.403 RESID 146 (S): CB 62.933 62.933 63.225 -0.292 RESID 146 (S): H 8.261 8.261 8.045 0.216 RESID 147 (Y): N 120.757 120.757 116.748 4.009 RESID 147 (Y): HA 4.822 4.822 4.283 0.539 RESID 147 (Y): C 170.372 170.372 173.732 -3.360 RESID 147 (Y): CA 53.268 53.268 57.444 -4.176 RESID 147 (Y): CB 38.296 38.296 36.939 1.357 RESID 147 (Y): H 7.450 7.450 8.215 -0.765 RESID 148 (P): HA 4.872 4.872 4.558 0.314 RESID 148 (P): C 179.009 179.009 176.905 2.104 RESID 148 (P): CA 63.375 63.375 62.594 0.781 RESID 148 (P): CB 30.909 30.909 32.557 -1.649 RESID 149 (F): N 120.514 120.514 122.746 -2.232 RESID 149 (F): C 176.813 176.813 175.920 0.893 RESID 149 (F): CA 58.453 58.453 58.994 -0.541 RESID 149 (F): CB 38.573 38.573 39.499 -0.926 RESID 149 (F): H 8.024 8.024 8.663 -0.639 RESID 150 (D): N 115.555 115.555 116.749 -1.194 RESID 150 (D): HA 4.839 4.839 4.477 0.362 RESID 150 (D): C 177.007 177.007 176.366 0.641 RESID 150 (D): CA 53.871 53.871 54.390 -0.519 RESID 150 (D): CB 41.936 41.936 39.607 2.329 RESID 150 (D): H 7.511 7.511 8.451 -0.940 RESID 151 (G): N 110.650 110.650 109.639 1.011 RESID 151 (G): C 170.281 170.281 172.093 -1.812 RESID 151 (G): CA 44.398 44.398 45.294 -0.895 RESID 151 (G): H 9.080 9.080 8.200 0.880 RESID 152 (P): HA 4.056 4.056 4.221 -0.165 RESID 152 (P): C 178.300 178.300 176.741 1.559 RESID 152 (P): CA 63.850 63.850 63.386 0.464 RESID 152 (P): CB 31.260 31.260 31.895 -0.635 RESID 153 (G): N 118.783 118.783 112.187 6.596 RESID 153 (G): C 174.098 174.098 173.367 0.731 RESID 153 (G): CA 43.606 43.606 44.312 -0.706 RESID 153 (G): H 11.431 11.431 8.086 3.345 RESID 154 (N): N 120.679 120.679 121.268 -0.589 RESID 154 (N): HA 4.244 4.244 4.312 -0.068 RESID 154 (N): C 174.636 174.636 174.871 -0.235 RESID 154 (N): CA 56.668 56.668 54.413 2.255 RESID 154 (N): CB 36.971 36.971 38.341 -1.370 RESID 154 (N): H 9.247 9.247 8.452 0.795 RESID 155 (T): N 118.252 118.252 111.759 6.493 RESID 155 (T): HA 5.577 5.577 4.178 1.399 RESID 155 (T): C 176.596 176.596 172.961 3.635 RESID 155 (T): CA 61.731 61.731 62.745 -1.014 RESID 155 (T): CB 71.325 71.325 69.049 2.276 RESID 155 (T): H 9.501 9.501 8.317 1.184 RESID 156 (L): N 122.598 122.598 124.356 -1.758 RESID 156 (L): HA 4.871 4.871 4.532 0.339 RESID 156 (L): C 175.655 175.655 175.262 0.393 RESID 156 (L): CA 55.538 55.538 55.615 -0.077 RESID 156 (L): CB 44.511 44.511 44.296 0.215 RESID 156 (L): H 8.492 8.492 8.823 -0.331 RESID 157 (A): N 115.389 115.389 116.796 -1.407 RESID 157 (A): HA 5.035 5.035 4.793 0.242 RESID 157 (A): C 175.739 175.739 174.872 0.867 RESID 157 (A): CA 50.939 50.939 51.667 -0.729 RESID 157 (A): CB 22.454 22.454 20.461 1.993 RESID 157 (A): H 7.567 7.567 7.896 -0.329 RESID 158 (H): N 111.900 111.900 118.400 -6.500 RESID 158 (H): HA 4.605 4.605 4.815 -0.210 RESID 158 (H): C 170.186 170.186 172.251 -2.065 RESID 158 (H): CA 56.075 56.075 54.214 1.861 RESID 158 (H): CB 30.186 30.186 31.301 -1.115 RESID 158 (H): H 8.757 8.757 8.163 0.594 RESID 159 (A): N 118.286 118.286 126.154 -7.868 RESID 159 (A): HA 4.654 4.654 4.028 0.626 RESID 159 (A): C 174.036 174.036 175.564 -1.528 RESID 159 (A): CA 51.133 51.133 50.401 0.732 RESID 159 (A): CB 24.037 24.037 21.478 2.559 RESID 159 (A): H 6.110 6.110 8.219 -2.109 RESID 160 (F): N 117.937 117.937 119.959 -2.022 RESID 160 (F): HA 4.503 4.503 4.638 -0.135 RESID 160 (F): C 174.455 174.455 175.067 -0.612 RESID 160 (F): CA 56.813 56.813 55.526 1.287 RESID 160 (F): CB 42.194 42.194 41.285 0.909 RESID 160 (F): H 7.912 7.912 8.113 -0.201 RESID 161 (A): N 123.531 123.531 123.601 -0.070 RESID 161 (A): HA 4.491 4.491 4.563 -0.072 RESID 161 (A): C 175.503 175.503 175.937 -0.434 RESID 161 (A): CA 50.633 50.633 48.956 1.677 RESID 161 (A): CB 16.556 16.556 18.882 -2.326 RESID 161 (A): H 8.107 8.107 8.373 -0.266 RESID 162 (P): HA 2.910 2.910 3.394 -0.484 RESID 162 (P): C 173.465 173.465 175.428 -1.963 RESID 162 (P): CA 64.257 64.257 62.362 1.895 RESID 162 (P): CB 31.242 31.242 29.025 2.217 RESID 163 (G): N 107.206 107.206 110.437 -3.231 RESID 163 (G): C 172.092 172.092 172.668 -0.576 RESID 163 (G): CA 43.993 43.993 44.431 -0.438 RESID 163 (G): H 5.997 5.997 7.919 -1.922 RESID 165 (G): N 103.110 103.110 108.151 -5.041 RESID 165 (G): C 177.158 177.158 175.852 1.306 RESID 165 (G): CA 44.243 44.243 46.094 -1.851 RESID 165 (G): H 9.145 9.145 8.459 0.686 RESID 166 (L): HA 4.179 4.179 4.309 -0.130 RESID 166 (L): C 176.437 176.437 177.245 -0.808 RESID 166 (L): CA 56.200 56.200 55.719 0.481 RESID 166 (L): CB 41.834 41.834 42.405 -0.571 RESID 167 (G): N 103.318 103.318 103.798 -0.480 RESID 167 (G): C 174.803 174.803 174.340 0.463 RESID 167 (G): CA 47.233 47.233 44.743 2.490 RESID 167 (G): H 7.768 7.768 7.509 0.259 RESID 168 (G): N 121.051 121.051 108.682 12.369 RESID 168 (G): C 172.122 172.122 173.831 -1.709 RESID 168 (G): CA 46.602 46.602 45.044 1.558 RESID 168 (G): H 7.698 7.698 8.533 -0.835 RESID 169 (D): N 123.641 123.641 120.793 2.848 RESID 169 (D): C 173.942 173.942 174.018 -0.076 RESID 169 (D): CA 55.842 55.842 53.619 2.223 RESID 169 (D): CB 39.870 39.870 42.782 -2.913 RESID 169 (D): H 8.595 8.595 7.984 0.611 RESID 170 (A): N 119.366 119.366 120.893 -1.527 RESID 170 (A): HA 4.730 4.730 4.391 0.339 RESID 170 (A): C 174.593 174.593 175.227 -0.634 RESID 170 (A): CA 51.124 51.124 50.726 0.398 RESID 170 (A): CB 22.335 22.335 21.192 1.143 RESID 170 (A): H 8.324 8.324 8.412 -0.088 RESID 171 (H): N 120.239 120.239 120.649 -0.410 RESID 171 (H): HA 5.748 5.748 5.385 0.363 RESID 171 (H): C 172.949 172.949 173.956 -1.007 RESID 171 (H): CA 50.724 50.724 53.352 -2.628 RESID 171 (H): CB 34.541 34.541 33.741 0.800 RESID 171 (H): H 8.499 8.499 7.736 0.763 RESID 172 (F): N 121.125 121.125 118.428 2.697 RESID 172 (F): HA 4.528 4.528 4.396 0.132 RESID 172 (F): C 173.875 173.875 173.611 0.264 RESID 172 (F): CA 56.920 56.920 56.970 -0.050 RESID 172 (F): CB 41.903 41.903 42.042 -0.139 RESID 172 (F): H 8.445 8.445 7.809 0.636 RESID 173 (D): N 124.014 124.014 123.285 0.729 RESID 173 (D): HA 3.914 3.914 4.221 -0.307 RESID 173 (D): C 178.613 178.613 177.561 1.052 RESID 173 (D): CA 54.798 54.798 53.248 1.550 RESID 173 (D): CB 40.743 40.743 40.557 0.186 RESID 173 (D): H 7.927 7.927 8.661 -0.734 RESID 174 (E): N 132.469 132.469 126.364 6.105 RESID 174 (E): C 176.442 176.442 177.360 -0.918 RESID 174 (E): CA 57.184 57.184 59.026 -1.843 RESID 174 (E): CB 30.285 30.285 29.691 0.594 RESID 174 (E): H 9.528 9.528 8.594 0.934 RESID 175 (D): N 117.394 117.394 117.751 -0.357 RESID 175 (D): HA 4.793 4.793 4.681 0.112 RESID 175 (D): C 176.645 176.645 176.737 -0.092 RESID 175 (D): CA 55.931 55.931 55.257 0.674 RESID 175 (D): CB 40.141 40.141 41.705 -1.564 RESID 175 (D): H 8.768 8.768 8.414 0.354 RESID 176 (E): N 116.493 116.493 118.375 -1.882 RESID 176 (E): C 175.038 175.038 176.063 -1.025 RESID 176 (E): CA 53.665 53.665 55.826 -2.161 RESID 176 (E): CB 26.223 26.223 30.476 -4.253 RESID 176 (E): H 7.159 7.159 8.159 -1.000 RESID 177 (R): N 122.186 122.186 118.497 3.689 RESID 177 (R): HA 4.689 4.689 4.454 0.235 RESID 177 (R): C 174.482 174.482 174.327 0.155 RESID 177 (R): CA 53.687 53.687 54.871 -1.184 RESID 177 (R): CB 29.084 29.084 30.234 -1.150 RESID 177 (R): H 7.560 7.560 8.158 -0.598 RESID 178 (W): N 129.179 129.179 124.638 4.541 RESID 178 (W): HA 5.100 5.100 5.405 -0.305 RESID 178 (W): C 176.298 176.298 176.540 -0.242 RESID 178 (W): CA 56.813 56.813 55.958 0.855 RESID 178 (W): CB 31.197 31.197 32.195 -0.998 RESID 178 (W): H 8.807 8.807 8.628 0.179 RESID 179 (T): N 112.792 112.792 114.535 -1.743 RESID 179 (T): HA 4.985 4.985 4.832 0.153 RESID 179 (T): C 172.765 172.765 172.393 0.372 RESID 179 (T): CA 59.106 59.106 61.263 -2.157 RESID 179 (T): CB 71.786 71.786 69.956 1.830 RESID 179 (T): H 8.974 8.974 8.666 0.308 RESID 180 (D): N 122.074 122.074 124.709 -2.635 RESID 180 (D): HA 4.463 4.463 4.969 -0.506 RESID 180 (D): C 176.366 176.366 178.480 -2.114 RESID 180 (D): CA 53.043 53.043 55.247 -2.204 RESID 180 (D): CB 41.728 41.728 42.383 -0.655 RESID 180 (D): H 8.485 8.485 8.917 -0.432 RESID 181 (G): N 110.123 110.123 108.884 1.239 RESID 181 (G): C 174.325 174.325 175.666 -1.341 RESID 181 (G): CA 47.661 47.661 46.749 0.912 RESID 181 (G): H 8.569 8.569 8.575 -0.006 RESID 182 (S): N 115.562 115.562 115.684 -0.122 RESID 182 (S): HA 4.519 4.519 4.581 -0.062 RESID 182 (S): C 173.783 173.783 174.327 -0.544 RESID 182 (S): CA 57.965 57.965 57.814 0.151 RESID 182 (S): CB 64.166 64.166 64.161 0.005 RESID 182 (S): H 8.160 8.160 7.696 0.464 RESID 183 (S): N 117.153 117.153 116.199 0.954 RESID 183 (S): HA 4.275 4.275 4.318 -0.043 RESID 183 (S): C 173.333 173.333 174.481 -1.148 RESID 183 (S): CA 59.902 59.902 58.943 0.959 RESID 183 (S): CB 64.941 64.941 62.508 2.433 RESID 183 (S): H 7.796 7.796 7.878 -0.082 RESID 184 (L): N 122.351 122.351 119.389 2.962 RESID 184 (L): HA 4.392 4.392 4.503 -0.111 RESID 184 (L): C 176.250 176.250 177.298 -1.048 RESID 184 (L): CA 55.575 55.575 55.794 -0.219 RESID 184 (L): CB 42.081 42.081 43.106 -1.025 RESID 184 (L): H 8.092 8.092 8.069 0.024 RESID 185 (G): N 108.871 108.871 106.762 2.109 RESID 185 (G): C 172.375 172.375 173.915 -1.540 RESID 185 (G): CA 44.380 44.380 43.599 0.781 RESID 185 (G): H 7.960 7.960 7.668 0.292 RESID 186 (I): N 123.096 123.096 121.052 2.044 RESID 186 (I): HA 3.841 3.841 4.103 -0.262 RESID 186 (I): C 175.350 175.350 175.955 -0.605 RESID 186 (I): CA 58.401 58.401 58.974 -0.573 RESID 186 (I): CB 35.456 35.456 34.850 0.606 RESID 186 (I): H 8.893 8.893 8.345 0.548 RESID 187 (N): N 127.167 127.167 127.129 0.038 RESID 187 (N): HA 4.353 4.353 4.935 -0.582 RESID 187 (N): C 175.849 175.849 176.965 -1.116 RESID 187 (N): CA 55.714 55.714 54.313 1.401 RESID 187 (N): CB 39.130 39.130 38.713 0.417 RESID 187 (N): H 8.580 8.580 8.375 0.205 RESID 188 (F): N 129.985 129.985 127.830 2.155 RESID 188 (F): HA 4.573 4.573 4.292 0.281 RESID 188 (F): C 175.578 175.578 177.705 -2.127 RESID 188 (F): CA 61.728 61.728 62.861 -1.133 RESID 188 (F): CB 39.432 39.432 39.529 -0.097 RESID 188 (F): H 9.361 9.361 8.226 1.135 RESID 189 (L): N 119.113 119.113 118.744 0.369 RESID 189 (L): HA 3.801 3.801 4.114 -0.313 RESID 189 (L): C 179.601 179.601 177.838 1.763 RESID 189 (L): CA 58.509 58.509 58.009 0.500 RESID 189 (L): CB 39.877 39.877 41.468 -1.591 RESID 189 (L): H 8.562 8.562 8.185 0.377 RESID 190 (Y): HA 3.917 3.917 3.605 0.312 RESID 190 (Y): C 177.621 177.621 176.984 0.637 RESID 190 (Y): CA 60.808 60.808 60.325 0.483 RESID 190 (Y): CB 39.769 39.769 37.488 2.281 RESID 191 (A): N 120.352 120.352 120.670 -0.318 RESID 191 (A): HA 4.315 4.315 3.867 0.448 RESID 191 (A): C 180.252 180.252 178.751 1.501 RESID 191 (A): CA 55.182 55.182 54.327 0.855 RESID 191 (A): CB 19.142 19.142 18.516 0.626 RESID 191 (A): H 7.993 7.993 8.779 -0.786 RESID 192 (A): N 121.409 121.409 121.703 -0.294 RESID 192 (A): HA 4.057 4.057 4.060 -0.003 RESID 192 (A): C 178.575 178.575 179.516 -0.941 RESID 192 (A): CA 55.185 55.185 55.447 -0.262 RESID 192 (A): CB 16.198 16.198 18.154 -1.956 RESID 192 (A): H 9.297 9.297 8.236 1.061 RESID 193 (T): N 116.996 116.996 115.082 1.914 RESID 193 (T): HA 3.833 3.833 4.063 -0.230 RESID 193 (T): CA 69.138 69.138 68.215 0.923 RESID 193 (T): CB 67.365 67.365 68.321 -0.956 RESID 193 (T): H 8.226 8.226 7.560 0.666 RESID 194 (H): N 120.296 120.296 121.175 -0.879 RESID 194 (H): HA 4.236 4.236 4.130 0.106 RESID 194 (H): C 175.962 175.962 176.610 -0.648 RESID 194 (H): CA 59.747 59.747 58.826 0.921 RESID 194 (H): CB 27.919 27.919 29.830 -1.911 RESID 194 (H): H 7.782 7.782 7.438 0.344 RESID 195 (A): N 121.290 121.290 122.180 -0.890 RESID 195 (A): HA 4.156 4.156 3.994 0.162 RESID 195 (A): CA 55.964 55.964 54.830 1.134 RESID 195 (A): CB 18.710 18.710 18.685 0.025 RESID 195 (A): H 8.690 8.690 8.348 0.342 RESID 196 (L): N 114.899 114.899 117.994 -3.095 RESID 196 (L): HA 4.170 4.170 4.076 0.094 RESID 196 (L): C 177.946 177.946 179.886 -1.940 RESID 196 (L): CA 56.228 56.228 57.503 -1.275 RESID 196 (L): CB 39.776 39.776 40.904 -1.128 RESID 196 (L): H 8.715 8.715 8.958 -0.243 RESID 197 (G): N 107.901 107.901 105.404 2.497 RESID 197 (G): C 178.641 178.641 175.368 3.273 RESID 197 (G): CA 47.567 47.567 46.702 0.865 RESID 197 (G): H 7.546 7.546 8.246 -0.700 RESID 198 (H): N 122.017 122.017 119.727 2.290 RESID 198 (H): HA 4.857 4.857 4.531 0.326 RESID 198 (H): C 179.874 179.874 178.277 1.597 RESID 198 (H): CA 58.522 58.522 57.052 1.470 RESID 198 (H): CB 27.546 27.546 29.504 -1.958 RESID 198 (H): H 7.196 7.196 7.536 -0.340 RESID 199 (S): N 118.486 118.486 114.804 3.682 RESID 199 (S): HA 4.490 4.490 4.486 0.004 RESID 199 (S): C 174.493 174.493 175.518 -1.025 RESID 199 (S): CA 58.173 58.173 60.008 -1.835 RESID 199 (S): CB 63.589 63.589 63.201 0.388 RESID 199 (S): H 7.884 7.884 7.743 0.141 RESID 200 (L): N 114.686 114.686 117.132 -2.446 RESID 200 (L): C 177.720 177.720 177.136 0.584 RESID 200 (L): CA 54.837 54.837 54.545 0.292 RESID 200 (L): CB 42.357 42.357 41.989 0.368 RESID 200 (L): H 7.108 7.108 7.043 0.065 RESID 201 (G): N 108.363 108.363 106.218 2.145 RESID 201 (G): C 174.008 174.008 174.572 -0.564 RESID 201 (G): CA 44.414 44.414 45.200 -0.786 RESID 201 (G): H 8.195 8.195 7.473 0.722 RESID 202 (M): N 119.635 119.635 121.394 -1.759 RESID 202 (M): HA 4.473 4.473 4.549 -0.076 RESID 202 (M): C 176.593 176.593 175.177 1.416 RESID 202 (M): CA 54.500 54.500 54.899 -0.399 RESID 202 (M): CB 32.161 32.161 33.732 -1.571 RESID 202 (M): H 8.182 8.182 7.467 0.715 RESID 203 (G): N 109.749 109.749 112.469 -2.720 RESID 203 (G): C 174.042 174.042 173.512 0.530 RESID 203 (G): CA 43.004 43.004 43.682 -0.678 RESID 203 (G): H 8.405 8.405 8.352 0.053 RESID 204 (H): N 115.732 115.732 118.334 -2.602 RESID 204 (H): HA 5.400 5.400 4.344 1.056 RESID 204 (H): C 174.430 174.430 174.963 -0.533 RESID 204 (H): CA 54.814 54.814 56.065 -1.251 RESID 204 (H): CB 29.826 29.826 30.289 -0.463 RESID 204 (H): H 8.364 8.364 8.307 0.057 RESID 205 (S): N 115.484 115.484 116.288 -0.804 RESID 205 (S): HA 4.766 4.766 4.777 -0.011 RESID 205 (S): C 173.611 173.611 174.917 -1.306 RESID 205 (S): CA 54.729 54.729 56.375 -1.646 RESID 205 (S): CB 65.855 65.855 65.079 0.776 RESID 205 (S): H 7.231 7.231 8.262 -1.031 RESID 206 (S): N 119.263 119.263 118.111 1.152 RESID 206 (S): HA 3.701 3.701 5.003 -1.302 RESID 206 (S): C 173.635 173.635 174.597 -0.962 RESID 206 (S): CA 63.846 63.846 58.304 5.542 RESID 206 (S): CB 63.764 63.764 63.833 -0.069 RESID 206 (S): H 8.289 8.289 8.889 -0.600 RESID 207 (D): N 126.646 126.646 124.891 1.755 RESID 207 (D): HA 4.929 4.929 4.973 -0.044 RESID 207 (D): C 174.614 174.614 175.546 -0.932 RESID 207 (D): CA 51.272 51.272 53.543 -2.271 RESID 207 (D): CB 41.288 41.288 41.178 0.110 RESID 207 (D): H 8.541 8.541 7.812 0.729 RESID 208 (P): HA 3.787 3.787 3.663 0.124 RESID 208 (P): C 177.467 177.467 175.683 1.784 RESID 208 (P): CA 62.836 62.836 63.446 -0.610 RESID 208 (P): CB 31.597 31.597 32.338 -0.741 RESID 209 (N): N 116.020 116.020 114.816 1.204 RESID 209 (N): HA 4.641 4.641 4.744 -0.103 RESID 209 (N): C 174.695 174.695 173.582 1.113 RESID 209 (N): CA 53.220 53.220 51.975 1.245 RESID 209 (N): CB 39.110 39.110 38.730 0.380 RESID 209 (N): H 8.350 8.350 8.027 0.323 RESID 210 (A): N 124.892 124.892 122.720 2.172 RESID 210 (A): HA 4.095 4.095 4.545 -0.450 RESID 210 (A): C 179.495 179.495 178.377 1.118 RESID 210 (A): CA 52.054 52.054 50.553 1.501 RESID 210 (A): CB 19.199 19.199 20.596 -1.397 RESID 210 (A): H 8.193 8.193 7.223 0.970 RESID 211 (V): N 130.402 130.402 122.031 8.371 RESID 211 (V): HA 4.263 4.263 3.764 0.499 RESID 211 (V): C 179.408 179.408 176.031 3.377 RESID 211 (V): CA 65.052 65.052 65.006 0.046 RESID 211 (V): CB 30.983 30.983 32.341 -1.358 RESID 211 (V): H 11.592 11.592 8.789 2.803 RESID 212 (M): N 113.285 113.285 111.424 1.861 RESID 212 (M): C 176.996 176.996 175.135 1.861 RESID 212 (M): CA 53.614 53.614 52.467 1.147 RESID 212 (M): CB 26.975 26.975 30.859 -3.884 RESID 212 (M): H 7.724 7.724 7.306 0.418 RESID 213 (Y): N 129.919 129.919 126.046 3.873 RESID 213 (Y): HA 5.696 5.696 4.303 1.393 RESID 213 (Y): C 178.411 178.411 175.461 2.950 RESID 213 (Y): CA 57.131 57.131 56.919 0.212 RESID 213 (Y): CB 39.167 39.167 39.153 0.014 RESID 213 (Y): H 7.902 7.902 7.295 0.607 RESID 214 (P): HA 3.475 3.475 4.274 -0.799 RESID 214 (P): C 177.694 177.694 176.669 1.025 RESID 214 (P): CA 66.028 66.028 64.033 1.995 RESID 214 (P): CB 32.823 32.823 31.939 0.884 RESID 215 (T): N 104.450 104.450 114.524 -10.074 RESID 215 (T): HA 4.444 4.444 4.449 -0.005 RESID 215 (T): C 173.429 173.429 173.506 -0.077 RESID 215 (T): CA 60.528 60.528 61.482 -0.954 RESID 215 (T): CB 69.614 69.614 66.913 2.700 RESID 215 (T): H 6.407 6.407 7.558 -1.151 RESID 216 (Y): N 124.618 124.618 125.134 -0.516 RESID 216 (Y): HA 4.232 4.232 4.531 -0.299 RESID 216 (Y): C 175.669 175.669 175.300 0.369 RESID 216 (Y): CA 58.587 58.587 58.661 -0.074 RESID 216 (Y): CB 40.891 40.891 39.230 1.661 RESID 216 (Y): H 8.331 8.331 7.773 0.558 RESID 217 (G): N 116.089 116.089 115.037 1.052 RESID 217 (G): C 173.560 173.560 172.903 0.657 RESID 217 (G): CA 45.318 45.318 44.779 0.539 RESID 217 (G): H 7.695 7.695 8.586 -0.891 RESID 218 (N): N 120.167 120.167 118.153 2.014 RESID 218 (N): HA 4.666 4.666 4.532 0.134 RESID 218 (N): C 175.343 175.343 175.604 -0.261 RESID 218 (N): CA 53.615 53.615 52.272 1.343 RESID 218 (N): CB 38.546 38.546 39.555 -1.009 RESID 218 (N): H 8.237 8.237 8.108 0.129 RESID 219 (G): N 109.322 109.322 110.786 -1.464 RESID 219 (G): C 172.842 172.842 173.449 -0.607 RESID 219 (G): CA 44.718 44.718 44.924 -0.206 RESID 219 (G): H 8.027 8.027 8.584 -0.557 RESID 220 (D): N 123.006 123.006 122.988 0.018 RESID 220 (D): H 8.273 8.273 8.412 -0.139 RESID 221 (P): C 177.138 177.138 176.233 0.905 RESID 221 (P): CA 57.063 57.063 62.686 -5.623 RESID 221 (P): CB 31.696 31.696 32.639 -0.944 RESID 222 (Q): N 116.718 116.718 119.770 -3.052 RESID 222 (Q): HA 4.336 4.336 4.232 0.104 RESID 222 (Q): C 176.321 176.321 176.699 -0.378 RESID 222 (Q): CA 57.143 57.143 57.906 -0.763 RESID 222 (Q): CB 29.497 29.497 29.146 0.351 RESID 222 (Q): H 8.240 8.240 8.685 -0.445 RESID 223 (N): N 118.368 118.368 114.694 3.674 RESID 223 (N): HA 4.916 4.916 4.799 0.117 RESID 223 (N): C 173.271 173.271 174.268 -0.997 RESID 223 (N): CA 52.596 52.596 52.943 -0.347 RESID 223 (N): CB 39.215 39.215 39.592 -0.377 RESID 223 (N): H 7.946 7.946 7.987 -0.041 RESID 224 (F): N 118.429 118.429 117.834 0.595 RESID 224 (F): HA 4.451 4.451 4.325 0.126 RESID 224 (F): C 172.897 172.897 173.289 -0.392 RESID 224 (F): CA 58.409 58.409 58.301 0.108 RESID 224 (F): CB 39.701 39.701 39.134 0.567 RESID 224 (F): H 6.992 6.992 7.695 -0.703 RESID 225 (K): N 121.714 121.714 124.645 -2.931 RESID 225 (K): HA 4.430 4.430 3.901 0.529 RESID 225 (K): C 174.664 174.664 174.452 0.212 RESID 225 (K): CA 54.312 54.312 53.938 0.374 RESID 225 (K): CB 34.727 34.727 34.999 -0.272 RESID 225 (K): H 7.709 7.709 8.097 -0.388 RESID 226 (L): N 119.026 119.026 122.363 -3.337 RESID 226 (L): HA 4.140 4.140 4.180 -0.040 RESID 226 (L): C 177.495 177.495 176.724 0.771 RESID 226 (L): CA 55.599 55.599 55.175 0.424 RESID 226 (L): CB 41.281 41.281 42.525 -1.244 RESID 226 (L): H 8.015 8.015 8.125 -0.110 RESID 227 (S): N 120.320 120.320 115.111 5.209 RESID 227 (S): HA 4.600 4.600 4.523 0.077 RESID 227 (S): C 175.492 175.492 175.375 0.117 RESID 227 (S): CA 57.239 57.239 57.238 0.001 RESID 227 (S): CB 66.278 66.278 64.695 1.583 RESID 227 (S): H 9.654 9.654 7.978 1.676 RESID 228 (Q): N 127.511 127.511 124.975 2.536 RESID 228 (Q): HA 4.694 4.694 3.966 0.728 RESID 228 (Q): H 8.248 8.248 8.786 -0.538 RESID 229 (D): N 124.358 124.358 118.380 5.978 RESID 229 (D): HA 4.374 4.374 4.344 0.030 RESID 229 (D): C 178.793 178.793 178.184 0.609 RESID 229 (D): CA 58.142 58.142 57.313 0.829 RESID 229 (D): CB 43.242 43.242 40.690 2.552 RESID 229 (D): H 8.138 8.138 8.491 -0.353 RESID 230 (D): N 119.694 119.694 119.807 -0.113 RESID 230 (D): HA 4.422 4.422 4.479 -0.057 RESID 230 (D): C 177.736 177.736 178.048 -0.312 RESID 230 (D): CA 57.922 57.922 57.096 0.826 RESID 230 (D): CB 43.236 43.236 41.097 2.139 RESID 230 (D): H 7.393 7.393 7.430 -0.037 RESID 231 (I): N 120.364 120.364 120.093 0.271 RESID 231 (I): HA 3.665 3.665 3.702 -0.037 RESID 231 (I): C 177.631 177.631 177.849 -0.218 RESID 231 (I): CA 65.499 65.499 64.995 0.504 RESID 231 (I): CB 38.513 38.513 37.966 0.547 RESID 231 (I): H 8.115 8.115 7.821 0.294 RESID 232 (K): N 119.156 119.156 120.213 -1.057 RESID 232 (K): HA 4.114 4.114 4.109 0.005 RESID 232 (K): C 180.574 180.574 179.120 1.454 RESID 232 (K): CA 59.560 59.560 59.527 0.033 RESID 232 (K): CB 31.797 31.797 31.742 0.055 RESID 232 (K): H 8.607 8.607 8.357 0.250 RESID 233 (G): N 106.425 106.425 108.233 -1.808 RESID 233 (G): C 176.098 176.098 175.875 0.223 RESID 233 (G): CA 47.637 47.637 46.873 0.764 RESID 233 (G): H 8.075 8.075 7.873 0.202 RESID 234 (I): N 125.119 125.119 122.015 3.104 RESID 234 (I): C 178.231 178.231 177.394 0.837 RESID 234 (I): CA 61.593 61.593 63.486 -1.893 RESID 234 (I): CB 37.546 37.546 38.421 -0.875 RESID 234 (I): H 8.539 8.539 7.517 1.022 RESID 235 (Q): N 122.877 122.877 119.055 3.822 RESID 235 (Q): HA 4.357 4.357 4.170 0.187 RESID 235 (Q): C 180.105 180.105 178.525 1.580 RESID 235 (Q): CA 57.887 57.887 59.173 -1.286 RESID 235 (Q): CB 27.537 27.537 28.676 -1.139 RESID 235 (Q): H 8.296 8.296 8.064 0.232 RESID 236 (K): N 123.678 123.678 119.996 3.682 RESID 236 (K): HA 4.082 4.082 4.283 -0.201 RESID 236 (K): C 178.169 178.169 177.568 0.601 RESID 236 (K): CA 59.376 59.376 59.006 0.370 RESID 236 (K): CB 31.978 31.978 32.145 -0.167 RESID 236 (K): H 8.024 8.024 7.897 0.127 RESID 237 (L): N 116.873 116.873 118.757 -1.884 RESID 237 (L): HA 3.987 3.987 4.217 -0.230 RESID 237 (L): C 177.893 177.893 177.431 0.462 RESID 237 (L): CA 57.439 57.439 56.382 1.057 RESID 237 (L): CB 43.613 43.613 42.523 1.090 RESID 237 (L): H 6.888 6.888 7.273 -0.385 RESID 238 (Y): N 112.237 112.237 116.462 -4.225 RESID 238 (Y): HA 4.651 4.651 4.449 0.202 RESID 238 (Y): C 176.082 176.082 176.996 -0.914 RESID 238 (Y): CA 59.636 59.636 59.999 -0.363 RESID 238 (Y): CB 41.398 41.398 40.000 1.398 RESID 238 (Y): H 7.445 7.445 8.266 -0.821 RESID 239 (G): N 110.906 110.906 106.674 4.232 RESID 239 (G): C 171.269 171.269 172.496 -1.227 RESID 239 (G): CA 43.886 43.886 45.222 -1.336 RESID 239 (G): H 8.443 8.443 7.991 0.452 RESID 240 (K): N 114.281 114.281 122.012 -7.731 RESID 240 (K): HA 4.738 4.738 4.569 0.169 RESID 240 (K): C 177.527 177.527 175.694 1.833 RESID 240 (K): CA 54.958 54.958 55.967 -1.009 RESID 240 (K): CB 34.275 34.275 34.282 -0.007 RESID 240 (K): H 7.873 7.873 8.327 -0.454 RESID 241 (R): N 123.758 123.758 120.258 3.500 RESID 241 (R): HA 3.997 3.997 4.585 -0.588 RESID 241 (R): C 176.026 176.026 175.764 0.262 RESID 241 (R): CA 57.492 57.492 56.033 1.458 RESID 241 (R): CB 30.371 30.371 31.194 -0.823 RESID 241 (R): H 7.742 7.742 8.360 -0.618 RESID 246 (K): HA 4.340 4.340 4.420 -0.080 RESID 246 (K): C 175.403 175.403 174.654 0.749 RESID 246 (K): CA 56.509 56.509 56.406 0.103 RESID 246 (K): CB 32.858 32.858 35.026 -2.168 N HA C CA CB H RESID 3 (E): 0.491 -0.354 -2.050 -1.389 0.662 -0.196 RESID 4 (A): 2.223 0.308 -1.396 -0.041 0.652 -0.212 RESID 5 (G): 2.156 ----- -0.758 1.857 ----- -0.412 RESID 6 (G): 0.341 ----- -0.066 0.449 ----- 0.518 RESID 7 (M): 0.013 -0.021 0.461 -0.770 -1.294 0.039 RESID 8 (S): 2.912 -0.422 -0.564 1.254 0.835 0.395 RESID 9 (E): -0.004 0.198 0.494 -0.115 -0.230 -0.031 RESID 10 (L): 1.385 ----- 0.252 -0.633 0.477 0.095 RESID 11 (Q): 1.263 0.026 -0.318 -0.078 -0.482 -0.051 RESID 12 (W): 0.093 0.042 0.925 0.174 -0.267 0.356 RESID 13 (E): 1.673 ----- 0.740 0.416 -0.748 0.029 RESID 14 (Q): 1.394 0.398 0.817 0.131 -0.878 -0.281 RESID 15 (A): 2.048 0.367 -0.163 -0.303 0.731 0.771 RESID 16 (Q): -0.539 -0.154 -0.084 1.601 -0.057 0.900 RESID 17 (D): 0.476 0.231 -0.670 0.464 0.954 -0.395 RESID 18 (Y): 3.447 -0.083 0.498 1.466 1.603 -0.043 RESID 19 (L): -1.066 0.023 2.751 0.629 -0.718 1.122 RESID 20 (K): 8.086 -0.064 0.411 0.774 0.192 1.376 RESID 21 (R): 0.021 -0.450 -0.242 1.258 -0.221 0.510 RESID 22 (F): -9.160 0.686 0.133 -3.705 -0.708 -0.026 RESID 23 (Y): -0.283 ----- -2.125 1.811 2.270 -0.109 RESID 24 (L): -2.867 0.801 0.990 -1.170 -3.872 -0.452 RESID 25 (Y): 0.735 -0.473 0.103 1.023 -0.485 -0.392 RESID 26 (D): 1.503 -0.631 -1.303 -1.138 -0.201 -0.137 RESID 27 (S): ----- ----- -0.642 -0.014 -0.230 ----- RESID 28 (E): 1.196 0.182 0.585 -0.991 0.202 -0.468 RESID 29 (T): 4.551 -0.021 -0.438 0.658 1.032 0.076 RESID 30 (K): ----- 0.053 ----- ----- ----- 0.616 RESID 31 (N): ----- -0.028 ----- ----- 0.219 ----- RESID 32 (A): 3.173 0.110 -0.624 -1.200 -0.384 -0.241 RESID 33 (N): 0.100 0.235 -1.198 -1.900 0.004 0.244 RESID 34 (S): 1.874 0.111 -0.427 -1.020 0.560 0.179 RESID 35 (L): 0.709 -0.492 -0.035 0.134 -1.310 0.844 RESID 36 (E): 0.255 -0.080 -0.712 0.474 0.438 0.151 RESID 37 (A): -1.773 0.006 1.794 0.646 -0.427 0.299 RESID 38 (K): 0.445 0.304 -0.826 -0.862 0.144 0.075 RESID 39 (L): 2.323 -0.019 0.042 -0.075 -0.713 0.436 RESID 40 (K): -0.196 0.711 0.949 0.100 -0.412 0.621 RESID 41 (E): 3.193 -0.038 0.005 0.808 0.980 0.077 RESID 42 (M): 3.258 -0.246 -0.262 1.208 -2.344 0.098 RESID 43 (Q): 1.673 -0.283 -1.304 1.277 -1.103 0.975 RESID 44 (K): 0.961 -0.173 1.237 1.524 0.271 0.882 RESID 45 (F): 4.176 -0.443 1.125 2.391 0.544 0.917 RESID 46 (F): -2.395 0.098 -2.001 0.372 -1.003 0.091 RESID 47 (G): 3.482 ----- 0.491 1.726 ----- -0.650 RESID 48 (L): 2.703 0.285 -1.990 -1.901 0.533 1.148 RESID 49 (P): ----- -0.165 0.114 -0.305 -0.772 ----- RESID 50 (I): 8.158 0.054 0.941 -0.968 0.055 0.650 RESID 51 (T): -1.887 0.069 1.565 -0.014 0.918 0.186 RESID 52 (G): 1.119 ----- -4.025 0.810 ----- 0.863 RESID 53 (M): -1.821 -0.526 -0.074 -1.364 0.972 0.591 RESID 54 (L): 1.333 -0.564 -0.022 -0.644 -0.361 -0.071 RESID 55 (N): -2.666 0.071 1.171 -1.919 1.660 -1.578 RESID 56 (S): 6.370 0.239 -0.118 -1.486 0.292 0.194 RESID 57 (R): 2.297 -0.341 -0.013 0.354 -0.760 -0.674 RESID 58 (V): -0.622 -0.159 0.216 0.225 0.789 -0.291 RESID 59 (I): 1.765 -0.260 -0.774 1.089 -0.023 -0.586 RESID 60 (E): -0.244 -0.185 0.982 -0.833 0.009 0.390 RESID 61 (I): 3.298 -0.346 2.518 0.525 -0.930 -0.074 RESID 62 (M): 3.551 -0.632 -1.845 2.507 -0.287 0.454 RESID 63 (Q): 0.808 0.079 0.116 -0.616 -0.204 -0.084 RESID 64 (K): 0.339 0.127 0.525 1.214 -1.023 0.140 RESID 65 (P): ----- -1.922 0.540 -0.328 -0.710 ----- RESID 66 (R): -8.679 -0.323 -0.797 0.624 1.291 -0.078 RESID 67 (C): 3.208 0.007 -0.289 0.153 0.549 -0.995 RESID 68 (G): 4.417 ----- -1.610 1.812 ----- 0.730 RESID 69 (V): 5.560 -0.421 -0.188 3.510 1.014 1.948 RESID 70 (P): ----- 0.849 -0.509 1.465 -0.307 ----- RESID 71 (D): 1.025 -0.175 -0.747 1.905 -2.207 0.163 RESID 72 (V): -2.517 -0.076 -0.170 -1.353 -0.765 -0.867 RESID 73 (A): -2.736 -0.243 0.934 0.537 -0.909 0.119 RESID 74 (E): 2.270 -0.294 1.604 0.684 -0.790 0.113 RESID 75 (Y): 2.327 0.235 1.616 -0.182 0.768 -0.405 RESID 76 (S): 2.596 -0.859 1.092 1.273 -1.332 0.229 RESID 77 (L): 1.928 -0.372 0.232 -0.142 -1.036 -0.733 RESID 78 (F): 2.691 0.681 -0.046 -2.040 2.770 0.203 RESID 79 (P): ----- -0.091 0.289 1.611 -0.811 ----- RESID 80 (N): -1.708 0.019 -0.638 -0.629 1.388 -0.404 RESID 81 (S): ----- 0.327 ----- -1.529 1.006 ----- RESID 82 (P): ----- 0.208 -1.817 -0.751 -0.784 ----- RESID 83 (K): -3.179 -0.295 -0.797 0.166 0.158 0.091 RESID 84 (W): -0.097 -0.525 -0.022 -1.139 0.700 -0.274 RESID 85 (T): -3.560 0.193 -0.380 0.783 -0.081 0.231 RESID 86 (S): -1.283 0.172 -1.093 -2.643 0.539 -0.569 RESID 87 (K): 0.374 -0.128 ----- 0.399 -0.807 -0.130 RESID 88 (V): 0.171 0.174 0.798 -0.864 -1.671 0.281 RESID 89 (V): 4.811 0.197 1.245 0.084 0.236 -0.010 RESID 90 (T): 1.685 0.185 1.154 0.004 0.192 0.871 RESID 91 (Y): 1.967 0.183 -1.455 -0.534 1.142 0.301 RESID 92 (R): -0.205 0.013 -0.667 0.127 0.092 -0.216 RESID 93 (I): 1.832 0.343 -1.075 -1.044 -1.063 0.104 RESID 94 (V): 0.236 -0.165 -0.525 0.022 0.348 0.653 RESID 95 (S): -0.335 -0.025 -2.056 -0.025 -0.215 -0.174 RESID 96 (Y): -3.981 -0.497 0.234 2.382 1.324 0.048 RESID 97 (T): ----- ----- ----- -3.167 -1.776 ----- RESID 98 (R): 4.606 0.124 1.355 -0.840 -0.478 0.405 RESID 99 (D): 2.937 -0.258 0.405 1.718 0.645 0.623 RESID 100 (L): -2.507 0.260 -0.895 -0.753 2.844 -0.241 RESID 102 (H): ----- 0.058 0.353 -0.746 -1.772 ----- RESID 103 (I): -3.035 0.286 0.308 -0.282 0.239 0.170 RESID 104 (T): 2.074 0.036 -0.998 -0.720 -0.379 -0.672 RESID 105 (V): 1.969 0.626 0.383 0.606 -0.291 -0.665 RESID 106 (D): 0.507 -0.173 1.553 1.034 -0.555 0.840 RESID 107 (R): 1.716 0.036 1.002 0.951 0.814 0.467 RESID 108 (L): 0.650 0.132 0.030 0.295 0.052 1.016 RESID 109 (V): 3.831 -0.247 -0.620 1.019 -0.011 1.013 RESID 110 (S): -3.227 0.257 -0.046 0.278 -0.061 -0.352 RESID 111 (K): 0.259 -0.047 0.006 0.592 -0.120 0.197 RESID 112 (A): 3.411 -0.481 0.407 0.825 0.647 0.753 RESID 113 (L): -4.157 -0.353 1.619 -0.334 -1.436 -0.594 RESID 114 (N): -1.051 0.414 -0.053 -0.176 0.469 0.001 RESID 115 (M): 2.437 -0.073 -0.352 0.223 -0.916 0.282 RESID 116 (W): -2.190 0.211 -0.470 0.199 1.529 -0.749 RESID 117 (G): -1.645 ----- -0.323 0.622 ----- 1.684 RESID 118 (K): -1.537 0.175 -0.021 -0.450 -0.036 0.148 RESID 119 (E): -4.267 0.432 2.876 -0.356 0.703 0.254 RESID 120 (I): -0.787 0.669 0.404 0.955 2.010 -0.102 RESID 121 (P): ----- 0.266 -2.228 -1.563 -2.327 ----- RESID 122 (L): 2.540 0.024 -2.381 -1.062 2.458 -0.813 RESID 123 (H): 4.924 -0.272 -0.508 -0.815 0.157 -0.614 RESID 124 (F): -2.524 0.353 0.483 -0.435 -0.544 -0.377 RESID 125 (R): 1.256 -0.087 -2.278 -0.527 -0.671 -0.750 RESID 126 (K): 6.149 -0.832 0.476 0.339 -0.519 -0.111 RESID 127 (V): 4.475 0.322 0.525 -1.645 2.275 0.470 RESID 128 (V): -3.252 0.315 -0.097 0.368 0.787 0.364 RESID 129 (W): -1.212 -0.115 -1.730 -1.242 2.526 0.171 RESID 130 (G): -3.171 ----- -0.850 -0.014 ----- -0.349 RESID 131 (T): -1.141 -0.382 -0.874 1.538 -1.164 -0.002 RESID 132 (A): 5.830 -0.022 -1.264 -1.208 1.233 -0.120 RESID 133 (D): 3.375 -0.180 0.164 1.690 -1.084 -0.183 RESID 134 (I): 3.861 -0.289 -0.996 0.070 1.048 0.656 RESID 135 (M): -0.975 -0.099 0.398 -1.385 -1.890 -0.802 RESID 136 (I): 1.407 0.523 -0.779 1.614 4.370 0.184 RESID 137 (G): -2.666 ----- -1.045 1.663 ----- 0.478 RESID 138 (F): -0.864 0.565 -0.355 -1.756 -0.340 -0.552 RESID 139 (A): -0.456 0.197 -0.438 -1.251 2.072 0.601 RESID 140 (R): -2.238 0.091 -2.217 -0.911 0.423 0.065 RESID 141 (G): -0.573 ----- -0.232 -1.151 ----- -0.193 RESID 142 (A): -1.861 0.201 -1.157 -0.322 -0.235 0.255 RESID 143 (H): 5.462 0.713 -2.017 -0.772 -1.979 0.813 RESID 144 (G): 4.548 ----- 0.724 1.743 ----- -2.351 RESID 145 (D): -2.951 -0.096 0.431 -0.801 -2.022 -0.631 RESID 146 (S): 7.336 0.150 -1.666 0.403 -0.292 0.216 RESID 147 (Y): 4.009 0.539 -3.360 -4.176 1.357 -0.765 RESID 148 (P): ----- 0.314 2.104 0.781 -1.649 ----- RESID 149 (F): -2.232 ----- 0.893 -0.541 -0.926 -0.639 RESID 150 (D): -1.194 0.362 0.641 -0.519 2.329 -0.940 RESID 151 (G): 1.011 ----- -1.812 -0.895 ----- 0.880 RESID 152 (P): ----- -0.165 1.559 0.464 -0.635 ----- RESID 153 (G): 6.596 ----- 0.731 -0.706 ----- 3.345 RESID 154 (N): -0.589 -0.068 -0.235 2.255 -1.370 0.795 RESID 155 (T): 6.493 1.399 3.635 -1.014 2.276 1.184 RESID 156 (L): -1.758 0.339 0.393 -0.077 0.215 -0.331 RESID 157 (A): -1.407 0.242 0.867 -0.729 1.993 -0.329 RESID 158 (H): -6.500 -0.210 -2.065 1.861 -1.115 0.594 RESID 159 (A): -7.868 0.626 -1.528 0.732 2.559 -2.109 RESID 160 (F): -2.022 -0.135 -0.612 1.287 0.909 -0.201 RESID 161 (A): -0.070 -0.072 -0.434 1.677 -2.326 -0.266 RESID 162 (P): ----- -0.484 -1.963 1.895 2.217 ----- RESID 163 (G): -3.231 ----- -0.576 -0.438 ----- -1.922 RESID 165 (G): -5.041 ----- 1.306 -1.851 ----- 0.686 RESID 166 (L): ----- -0.130 -0.808 0.481 -0.571 ----- RESID 167 (G): -0.480 ----- 0.463 2.490 ----- 0.259 RESID 168 (G): 12.369 ----- -1.709 1.558 ----- -0.835 RESID 169 (D): 2.848 ----- -0.076 2.223 -2.913 0.611 RESID 170 (A): -1.527 0.339 -0.634 0.398 1.143 -0.088 RESID 171 (H): -0.410 0.363 -1.007 -2.628 0.800 0.763 RESID 172 (F): 2.697 0.132 0.264 -0.050 -0.139 0.636 RESID 173 (D): 0.729 -0.307 1.052 1.550 0.186 -0.734 RESID 174 (E): 6.105 ----- -0.918 -1.843 0.594 0.934 RESID 175 (D): -0.357 0.112 -0.092 0.674 -1.564 0.354 RESID 176 (E): -1.882 ----- -1.025 -2.161 -4.253 -1.000 RESID 177 (R): 3.689 0.235 0.155 -1.184 -1.150 -0.598 RESID 178 (W): 4.541 -0.305 -0.242 0.855 -0.998 0.179 RESID 179 (T): -1.743 0.153 0.372 -2.157 1.830 0.308 RESID 180 (D): -2.635 -0.506 -2.114 -2.204 -0.655 -0.432 RESID 181 (G): 1.239 ----- -1.341 0.912 ----- -0.006 RESID 182 (S): -0.122 -0.062 -0.544 0.151 0.005 0.464 RESID 183 (S): 0.954 -0.043 -1.148 0.959 2.433 -0.082 RESID 184 (L): 2.962 -0.111 -1.048 -0.219 -1.025 0.024 RESID 185 (G): 2.109 ----- -1.540 0.781 ----- 0.292 RESID 186 (I): 2.044 -0.262 -0.605 -0.573 0.606 0.548 RESID 187 (N): 0.038 -0.582 -1.116 1.401 0.417 0.205 RESID 188 (F): 2.155 0.281 -2.127 -1.133 -0.097 1.135 RESID 189 (L): 0.369 -0.313 1.763 0.500 -1.591 0.377 RESID 190 (Y): ----- 0.312 0.637 0.483 2.281 ----- RESID 191 (A): -0.318 0.448 1.501 0.855 0.626 -0.786 RESID 192 (A): -0.294 -0.003 -0.941 -0.262 -1.956 1.061 RESID 193 (T): 1.914 -0.230 ----- 0.923 -0.956 0.666 RESID 194 (H): -0.879 0.106 -0.648 0.921 -1.911 0.344 RESID 195 (A): -0.890 0.162 ----- 1.134 0.025 0.342 RESID 196 (L): -3.095 0.094 -1.940 -1.275 -1.128 -0.243 RESID 197 (G): 2.497 ----- 3.273 0.865 ----- -0.700 RESID 198 (H): 2.290 0.326 1.597 1.470 -1.958 -0.340 RESID 199 (S): 3.682 0.004 -1.025 -1.835 0.388 0.141 RESID 200 (L): -2.446 ----- 0.584 0.292 0.368 0.065 RESID 201 (G): 2.145 ----- -0.564 -0.786 ----- 0.722 RESID 202 (M): -1.759 -0.076 1.416 -0.399 -1.571 0.715 RESID 203 (G): -2.720 ----- 0.530 -0.678 ----- 0.053 RESID 204 (H): -2.602 1.056 -0.533 -1.251 -0.463 0.057 RESID 205 (S): -0.804 -0.011 -1.306 -1.646 0.776 -1.031 RESID 206 (S): 1.152 -1.302 -0.962 5.542 -0.069 -0.600 RESID 207 (D): 1.755 -0.044 -0.932 -2.271 0.110 0.729 RESID 208 (P): ----- 0.124 1.784 -0.610 -0.741 ----- RESID 209 (N): 1.204 -0.103 1.113 1.245 0.380 0.323 RESID 210 (A): 2.172 -0.450 1.118 1.501 -1.397 0.970 RESID 211 (V): 8.371 0.499 3.377 0.046 -1.358 2.803 RESID 212 (M): 1.861 ----- 1.861 1.147 -3.884 0.418 RESID 213 (Y): 3.873 1.393 2.950 0.212 0.014 0.607 RESID 214 (P): ----- -0.799 1.025 1.995 0.884 ----- RESID 215 (T): -10.074 -0.005 -0.077 -0.954 2.700 -1.151 RESID 216 (Y): -0.516 -0.299 0.369 -0.074 1.661 0.558 RESID 217 (G): 1.052 ----- 0.657 0.539 ----- -0.891 RESID 218 (N): 2.014 0.134 -0.261 1.343 -1.009 0.129 RESID 219 (G): -1.464 ----- -0.607 -0.206 ----- -0.557 RESID 220 (D): 0.018 ----- ----- ----- ----- -0.139 RESID 221 (P): ----- ----- 0.905 -5.623 -0.944 ----- RESID 222 (Q): -3.052 0.104 -0.378 -0.763 0.351 -0.445 RESID 223 (N): 3.674 0.117 -0.997 -0.347 -0.377 -0.041 RESID 224 (F): 0.595 0.126 -0.392 0.108 0.567 -0.703 RESID 225 (K): -2.931 0.529 0.212 0.374 -0.272 -0.388 RESID 226 (L): -3.337 -0.040 0.771 0.424 -1.244 -0.110 RESID 227 (S): 5.209 0.077 0.117 0.001 1.583 1.676 RESID 228 (Q): 2.536 0.728 ----- ----- ----- -0.538 RESID 229 (D): 5.978 0.030 0.609 0.829 2.552 -0.353 RESID 230 (D): -0.113 -0.057 -0.312 0.826 2.139 -0.037 RESID 231 (I): 0.271 -0.037 -0.218 0.504 0.547 0.294 RESID 232 (K): -1.057 0.005 1.454 0.033 0.055 0.250 RESID 233 (G): -1.808 ----- 0.223 0.764 ----- 0.202 RESID 234 (I): 3.104 ----- 0.837 -1.893 -0.875 1.022 RESID 235 (Q): 3.822 0.187 1.580 -1.286 -1.139 0.232 RESID 236 (K): 3.682 -0.201 0.601 0.370 -0.167 0.127 RESID 237 (L): -1.884 -0.230 0.462 1.057 1.090 -0.385 RESID 238 (Y): -4.225 0.202 -0.914 -0.363 1.398 -0.821 RESID 239 (G): 4.232 ----- -1.227 -1.336 ----- 0.452 RESID 240 (K): -7.731 0.169 1.833 -1.009 -0.007 -0.454 RESID 241 (R): 3.500 -0.588 0.262 1.458 -0.823 -0.618 RESID 246 (K): ----- -0.080 0.749 0.103 -2.168 ----- DATA CS_STAT_INFO N RMS: 3.236 ppm Count: 217 Average Difference: -0.666 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 249 Average Difference: -0.023 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 230 Average Difference: 0.071 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.304 ppm Count: 235 Average Difference: -0.037 +/- 1.307 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 211 Average Difference: 0.029 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 218 Average Difference: -0.087 +/- 0.691 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.505 -0.198 RESID 2 (Q): C 176.492 176.492 176.012 0.480 RESID 2 (Q): CA 56.749 56.749 55.681 1.068 RESID 2 (Q): CB 28.654 28.654 28.934 -0.281 RESID 3 (E): N 121.668 121.668 122.884 -1.216 RESID 3 (E): HA 3.789 3.789 4.404 -0.615 RESID 3 (E): C 176.278 176.278 177.643 -1.365 RESID 3 (E): CA 57.059 57.059 56.876 0.183 RESID 3 (E): CB 29.691 29.691 29.954 -0.263 RESID 3 (E): H 8.331 8.331 8.814 -0.483 RESID 4 (A): N 124.493 124.493 124.248 0.245 RESID 4 (A): HA 4.510 4.510 4.315 0.195 RESID 4 (A): C 178.428 178.428 179.910 -1.482 RESID 4 (A): CA 54.677 54.677 54.752 -0.075 RESID 4 (A): CB 18.709 18.709 18.161 0.548 RESID 4 (A): H 8.131 8.131 8.446 -0.315 RESID 5 (G): N 108.204 108.204 108.204 0.000 RESID 5 (G): C 174.858 174.858 175.493 -0.635 RESID 5 (G): CA 47.661 47.661 46.262 1.399 RESID 5 (G): H 8.279 8.279 8.581 -0.302 RESID 6 (G): N 108.820 108.820 107.414 1.406 RESID 6 (G): C 174.189 174.189 174.058 0.131 RESID 6 (G): CA 44.413 44.413 44.551 -0.138 RESID 6 (G): H 8.246 8.246 7.750 0.496 RESID 7 (M): N 119.938 119.938 120.823 -0.885 RESID 7 (M): HA 4.659 4.659 4.482 0.177 RESID 7 (M): C 176.191 176.191 176.133 0.058 RESID 7 (M): CA 54.799 54.799 54.489 0.310 RESID 7 (M): CB 33.046 33.046 33.704 -0.658 RESID 7 (M): H 8.005 8.005 7.583 0.422 RESID 8 (S): N 118.919 118.919 115.707 3.212 RESID 8 (S): HA 4.239 4.239 4.734 -0.495 RESID 8 (S): C 174.949 174.949 175.034 -0.085 RESID 8 (S): CA 58.160 58.160 57.272 0.888 RESID 8 (S): CB 65.440 65.440 64.430 1.010 RESID 8 (S): H 8.731 8.731 8.144 0.587 RESID 9 (E): N 122.442 122.442 120.639 1.803 RESID 9 (E): HA 4.321 4.321 4.080 0.241 RESID 9 (E): C 178.604 178.604 178.537 0.067 RESID 9 (E): CA 59.467 59.467 59.655 -0.188 RESID 9 (E): CB 29.176 29.176 29.161 0.015 RESID 9 (E): H 8.901 8.901 8.890 0.011 RESID 10 (L): N 120.568 120.568 118.398 2.170 RESID 10 (L): C 179.307 179.307 178.645 0.662 RESID 10 (L): CA 57.480 57.480 57.525 -0.045 RESID 10 (L): CB 41.575 41.575 41.148 0.427 RESID 10 (L): H 8.020 8.020 8.171 -0.151 RESID 11 (Q): N 119.930 119.930 119.051 0.879 RESID 11 (Q): HA 4.134 4.134 3.978 0.156 RESID 11 (Q): C 178.330 178.330 177.883 0.447 RESID 11 (Q): CA 58.818 58.818 59.129 -0.311 RESID 11 (Q): CB 27.864 27.864 28.864 -1.000 RESID 11 (Q): H 7.811 7.811 7.891 -0.080 RESID 12 (W): N 121.031 121.031 121.623 -0.592 RESID 12 (W): HA 4.414 4.414 4.380 0.034 RESID 12 (W): C 178.874 178.874 178.208 0.666 RESID 12 (W): CA 60.507 60.507 60.355 0.152 RESID 12 (W): CB 29.387 29.387 29.424 -0.037 RESID 12 (W): H 8.205 8.205 7.652 0.553 RESID 13 (E): N 121.877 121.877 119.749 2.128 RESID 13 (E): C 179.425 179.425 178.951 0.474 RESID 13 (E): CA 60.037 60.037 59.246 0.791 RESID 13 (E): CB 28.922 28.922 29.277 -0.355 RESID 13 (E): H 8.434 8.434 8.506 -0.072 RESID 14 (Q): N 120.449 120.449 119.004 1.445 RESID 14 (Q): HA 4.238 4.238 3.944 0.294 RESID 14 (Q): C 179.210 179.210 178.023 1.187 RESID 14 (Q): CA 58.882 58.882 58.444 0.438 RESID 14 (Q): CB 27.750 27.750 27.790 -0.040 RESID 14 (Q): H 8.124 8.124 7.960 0.164 RESID 15 (A): N 123.114 123.114 120.945 2.169 RESID 15 (A): HA 4.390 4.390 3.598 0.792 RESID 15 (A): C 179.352 179.352 179.196 0.156 RESID 15 (A): CA 54.965 54.965 55.563 -0.598 RESID 15 (A): CB 18.663 18.663 17.795 0.868 RESID 15 (A): H 8.344 8.344 7.426 0.918 RESID 16 (Q): N 117.718 117.718 116.992 0.726 RESID 16 (Q): HA 3.782 3.782 3.975 -0.193 RESID 16 (Q): C 177.719 177.719 178.105 -0.386 RESID 16 (Q): CA 60.281 60.281 58.341 1.940 RESID 16 (Q): CB 28.536 28.536 28.325 0.211 RESID 16 (Q): H 8.500 8.500 7.791 0.709 RESID 17 (D): N 120.040 120.040 120.370 -0.330 RESID 17 (D): HA 4.536 4.536 4.383 0.153 RESID 17 (D): C 177.630 177.630 178.820 -1.190 RESID 17 (D): CA 57.805 57.805 57.740 0.065 RESID 17 (D): CB 41.864 41.864 40.794 1.070 RESID 17 (D): H 7.871 7.871 8.036 -0.165 RESID 18 (Y): N 122.465 122.465 118.760 3.705 RESID 18 (Y): HA 4.190 4.190 4.183 0.007 RESID 18 (Y): C 178.439 178.439 177.462 0.977 RESID 18 (Y): CA 61.846 61.846 59.391 2.455 RESID 18 (Y): CB 39.940 39.940 38.131 1.809 RESID 18 (Y): H 8.244 8.244 8.401 -0.157 RESID 19 (L): N 117.635 117.635 117.646 -0.011 RESID 19 (L): HA 4.132 4.132 3.692 0.440 RESID 19 (L): C 180.940 180.940 178.219 2.721 RESID 19 (L): CA 57.505 57.505 56.995 0.510 RESID 19 (L): CB 40.598 40.598 41.024 -0.426 RESID 19 (L): H 8.713 8.713 7.511 1.202 RESID 20 (K): N 124.594 124.594 116.926 7.668 RESID 20 (K): HA 4.084 4.084 4.113 -0.029 RESID 20 (K): C 178.387 178.387 178.096 0.291 RESID 20 (K): CA 59.805 59.805 59.119 0.686 RESID 20 (K): CB 32.456 32.456 32.240 0.216 RESID 20 (K): H 8.815 8.815 7.405 1.410 RESID 21 (R): N 117.535 117.535 117.762 -0.227 RESID 21 (R): HA 3.719 3.719 4.382 -0.663 RESID 21 (R): C 178.498 178.498 178.895 -0.397 RESID 21 (R): CA 59.244 59.244 58.094 1.150 RESID 21 (R): CB 29.441 29.441 29.649 -0.208 RESID 21 (R): H 7.810 7.810 7.241 0.569 RESID 22 (F): N 112.113 112.113 121.207 -9.094 RESID 22 (F): HA 4.911 4.911 4.142 0.769 RESID 22 (F): C 174.875 174.875 175.512 -0.637 RESID 22 (F): CA 57.475 57.475 61.601 -4.126 RESID 22 (F): CB 39.169 39.169 39.198 -0.029 RESID 22 (F): H 8.010 8.010 7.838 0.172 RESID 23 (Y): N 116.187 116.187 115.237 0.950 RESID 23 (Y): C 173.455 173.455 175.674 -2.219 RESID 23 (Y): CA 58.427 58.427 55.230 3.197 RESID 23 (Y): CB 39.529 39.529 36.559 2.970 RESID 23 (Y): H 7.680 7.680 7.431 0.249 RESID 24 (L): N 115.570 115.570 118.190 -2.620 RESID 24 (L): HA 4.150 4.150 3.925 0.225 RESID 24 (L): C 176.661 176.661 175.872 0.789 RESID 24 (L): CA 56.152 56.152 57.603 -1.451 RESID 24 (L): CB 36.863 36.863 40.763 -3.900 RESID 24 (L): H 7.238 7.238 7.850 -0.612 RESID 25 (Y): N 119.901 119.901 118.528 1.373 RESID 25 (Y): HA 4.359 4.359 4.886 -0.527 RESID 25 (Y): C 173.784 173.784 173.708 0.076 RESID 25 (Y): CA 58.247 58.247 57.239 1.008 RESID 25 (Y): CB 39.079 39.079 39.918 -0.839 RESID 25 (Y): H 7.845 7.845 8.201 -0.356 RESID 26 (D): N 129.338 129.338 128.308 1.030 RESID 26 (D): HA 4.451 4.451 5.038 -0.588 RESID 26 (D): C 175.282 175.282 175.626 -0.344 RESID 26 (D): CA 52.433 52.433 54.070 -1.637 RESID 26 (D): CB 41.249 41.249 40.554 0.695 RESID 26 (D): H 8.108 8.108 8.686 -0.578 RESID 27 (S): C 175.204 175.204 176.413 -1.209 RESID 27 (S): CA 59.424 59.424 60.274 -0.850 RESID 27 (S): CB 63.535 63.535 63.708 -0.173 RESID 28 (E): N 122.058 122.058 120.840 1.218 RESID 28 (E): HA 4.325 4.325 4.009 0.316 RESID 28 (E): C 177.073 177.073 177.131 -0.058 RESID 28 (E): CA 57.212 57.212 59.349 -2.137 RESID 28 (E): CB 29.570 29.570 29.553 0.017 RESID 28 (E): H 8.255 8.255 8.916 -0.661 RESID 29 (T): N 114.161 114.161 106.845 7.316 RESID 29 (T): HA 4.260 4.260 4.258 0.002 RESID 29 (T): C 174.591 174.591 174.880 -0.289 RESID 29 (T): CA 61.976 61.976 61.675 0.301 RESID 29 (T): CB 69.385 69.385 68.945 0.440 RESID 29 (T): H 7.498 7.498 7.888 -0.390 RESID 30 (K): HA 4.218 4.218 4.022 0.196 RESID 30 (K): H 8.218 8.218 7.760 0.458 RESID 31 (N): HA 4.424 4.424 4.734 -0.310 RESID 31 (N): CB 39.133 39.133 40.977 -1.844 RESID 32 (A): N 126.484 126.484 122.985 3.499 RESID 32 (A): HA 4.296 4.296 4.236 0.060 RESID 32 (A): C 178.012 178.012 178.597 -0.585 RESID 32 (A): CA 53.760 53.760 54.857 -1.097 RESID 32 (A): CB 18.770 18.770 19.110 -0.340 RESID 32 (A): H 8.411 8.411 8.687 -0.276 RESID 33 (N): N 116.885 116.885 115.378 1.507 RESID 33 (N): HA 4.698 4.698 4.644 0.054 RESID 33 (N): C 176.240 176.240 177.579 -1.339 RESID 33 (N): CA 54.187 54.187 55.085 -0.898 RESID 33 (N): CB 38.585 38.585 38.472 0.112 RESID 33 (N): H 8.309 8.309 8.407 -0.098 RESID 34 (S): N 116.836 116.836 116.507 0.329 RESID 34 (S): HA 4.544 4.544 4.247 0.297 RESID 34 (S): C 175.253 175.253 175.839 -0.586 RESID 34 (S): CA 59.583 59.583 60.779 -1.196 RESID 34 (S): CB 63.919 63.919 62.658 1.261 RESID 34 (S): H 8.115 8.115 8.478 -0.363 RESID 35 (L): N 125.355 125.355 123.261 2.094 RESID 35 (L): HA 3.576 3.576 4.051 -0.475 RESID 35 (L): C 177.973 177.973 178.096 -0.123 RESID 35 (L): CA 58.497 58.497 58.280 0.217 RESID 35 (L): CB 40.692 40.692 41.915 -1.223 RESID 35 (L): H 8.312 8.312 7.672 0.640 RESID 36 (E): N 119.201 119.201 118.489 0.712 RESID 36 (E): HA 3.914 3.914 3.964 -0.050 RESID 36 (E): C 178.141 178.141 178.793 -0.652 RESID 36 (E): CA 59.659 59.659 59.380 0.279 RESID 36 (E): CB 29.313 29.313 29.132 0.181 RESID 36 (E): H 8.225 8.225 7.811 0.414 RESID 37 (A): N 120.746 120.746 122.193 -1.447 RESID 37 (A): HA 4.079 4.079 4.055 0.024 RESID 37 (A): C 181.485 181.485 179.647 1.838 RESID 37 (A): CA 55.459 55.459 55.156 0.303 RESID 37 (A): CB 18.167 18.167 18.403 -0.236 RESID 37 (A): H 7.917 7.917 7.599 0.318 RESID 38 (K): N 119.326 119.326 118.263 1.063 RESID 38 (K): HA 4.331 4.331 4.086 0.245 RESID 38 (K): C 177.946 177.946 178.871 -0.925 RESID 38 (K): CA 57.704 57.704 58.780 -1.076 RESID 38 (K): CB 31.800 31.800 32.089 -0.289 RESID 38 (K): H 8.216 8.216 8.275 -0.059 RESID 39 (L): N 122.736 122.736 121.315 1.421 RESID 39 (L): HA 3.941 3.941 3.972 -0.031 RESID 39 (L): C 178.819 178.819 178.862 -0.043 RESID 39 (L): CA 58.081 58.081 57.935 0.146 RESID 39 (L): CB 40.628 40.628 41.432 -0.805 RESID 39 (L): H 8.666 8.666 8.112 0.554 RESID 40 (K): N 118.411 118.411 118.922 -0.511 RESID 40 (K): HA 4.638 4.638 3.898 0.740 RESID 40 (K): C 179.329 179.329 178.330 0.999 RESID 40 (K): CA 60.133 60.133 60.238 -0.105 RESID 40 (K): CB 31.785 31.785 32.291 -0.506 RESID 40 (K): H 8.227 8.227 7.622 0.605 RESID 41 (E): N 121.329 121.329 118.690 2.639 RESID 41 (E): HA 4.093 4.093 4.113 -0.020 RESID 41 (E): C 178.989 178.989 179.044 -0.055 RESID 41 (E): CA 59.760 59.760 59.041 0.719 RESID 41 (E): CB 29.836 29.836 28.929 0.907 RESID 41 (E): H 7.718 7.718 7.671 0.047 RESID 42 (M): N 123.817 123.817 120.436 3.381 RESID 42 (M): HA 4.107 4.107 4.503 -0.396 RESID 42 (M): C 177.719 177.719 178.189 -0.470 RESID 42 (M): CA 59.912 59.912 58.012 1.900 RESID 42 (M): CB 30.506 30.506 32.440 -1.934 RESID 42 (M): H 7.657 7.657 7.573 0.084 RESID 43 (Q): N 119.998 119.998 118.528 1.470 RESID 43 (Q): HA 3.805 3.805 4.119 -0.314 RESID 43 (Q): C 177.604 177.604 178.997 -1.393 RESID 43 (Q): CA 59.965 59.965 58.823 1.142 RESID 43 (Q): CB 26.555 26.555 27.689 -1.134 RESID 43 (Q): H 8.910 8.910 7.931 0.979 RESID 44 (K): N 119.165 119.165 119.184 -0.019 RESID 44 (K): HA 4.055 4.055 4.249 -0.194 RESID 44 (K): C 179.991 179.991 178.756 1.235 RESID 44 (K): CA 59.561 59.561 58.423 1.138 RESID 44 (K): CB 32.298 32.298 31.970 0.328 RESID 44 (K): H 8.507 8.507 7.604 0.903 RESID 45 (F): N 123.602 123.602 120.522 3.080 RESID 45 (F): HA 3.901 3.901 4.287 -0.386 RESID 45 (F): C 177.606 177.606 176.610 0.996 RESID 45 (F): CA 63.034 63.034 60.969 2.065 RESID 45 (F): CB 39.866 39.866 39.316 0.550 RESID 45 (F): H 8.445 8.445 7.574 0.871 RESID 46 (F): N 112.715 112.715 115.593 -2.878 RESID 46 (F): HA 4.597 4.597 4.557 0.040 RESID 46 (F): C 175.285 175.285 177.408 -2.123 RESID 46 (F): CA 60.675 60.675 60.627 0.048 RESID 46 (F): CB 39.459 39.459 40.593 -1.134 RESID 46 (F): H 8.272 8.272 8.303 -0.031 RESID 47 (G): N 110.438 110.438 107.229 3.209 RESID 47 (G): C 174.935 174.935 174.359 0.576 RESID 47 (G): CA 47.011 47.011 45.300 1.711 RESID 47 (G): H 7.926 7.926 8.535 -0.609 RESID 48 (L): N 121.830 121.830 119.294 2.536 RESID 48 (L): HA 4.924 4.924 4.654 0.270 RESID 48 (L): C 174.009 174.009 176.052 -2.043 RESID 48 (L): CA 51.835 51.835 53.717 -1.882 RESID 48 (L): CB 41.463 41.463 41.001 0.462 RESID 48 (L): H 8.762 8.762 7.670 1.092 RESID 49 (P): HA 4.238 4.238 4.396 -0.158 RESID 49 (P): C 176.874 176.874 176.953 -0.079 RESID 49 (P): CA 63.518 63.518 63.841 -0.323 RESID 49 (P): CB 31.079 31.079 32.014 -0.935 RESID 50 (I): N 126.859 126.859 117.304 9.555 RESID 50 (I): HA 4.101 4.101 4.022 0.079 RESID 50 (I): C 176.540 176.540 175.370 1.170 RESID 50 (I): CA 60.956 60.956 62.080 -1.124 RESID 50 (I): CB 36.393 36.393 37.007 -0.614 RESID 50 (I): H 8.548 8.548 7.947 0.601 RESID 51 (T): N 116.443 116.443 118.168 -1.725 RESID 51 (T): HA 4.584 4.584 4.522 0.062 RESID 51 (T): C 176.672 176.672 175.269 1.403 RESID 51 (T): CA 60.979 60.979 60.848 0.131 RESID 51 (T): CB 71.505 71.505 70.569 0.936 RESID 51 (T): H 8.001 8.001 7.816 0.185 RESID 52 (G): N 112.719 112.719 110.302 2.417 RESID 52 (G): C 170.609 170.609 174.507 -3.898 RESID 52 (G): CA 46.746 46.746 45.786 0.960 RESID 52 (G): H 9.499 9.499 8.487 1.012 RESID 53 (M): N 116.621 116.621 119.306 -2.685 RESID 53 (M): HA 4.023 4.023 4.560 -0.537 RESID 53 (M): C 174.695 174.695 174.662 0.033 RESID 53 (M): CA 53.460 53.460 54.858 -1.397 RESID 53 (M): CB 35.408 35.408 34.580 0.828 RESID 53 (M): H 7.993 7.993 7.565 0.428 RESID 54 (L): N 122.679 122.679 122.575 0.104 RESID 54 (L): HA 3.751 3.751 4.431 -0.680 RESID 54 (L): C 174.784 174.784 174.522 0.262 RESID 54 (L): CA 55.301 55.301 56.037 -0.736 RESID 54 (L): CB 42.010 42.010 42.983 -0.973 RESID 54 (L): H 7.940 7.940 8.347 -0.407 RESID 55 (N): N 115.797 115.797 118.236 -2.439 RESID 55 (N): HA 4.749 4.749 4.709 0.040 RESID 55 (N): C 175.459 175.459 174.969 0.490 RESID 55 (N): CA 51.843 51.843 53.892 -2.049 RESID 55 (N): CB 40.357 40.357 39.013 1.344 RESID 55 (N): H 6.543 6.543 8.305 -1.762 RESID 56 (S): N 121.507 121.507 115.137 6.370 RESID 56 (S): HA 4.638 4.638 4.341 0.297 RESID 56 (S): C 175.727 175.727 175.893 -0.166 RESID 56 (S): CA 57.932 57.932 60.059 -2.127 RESID 56 (S): CB 63.786 63.786 63.483 0.303 RESID 56 (S): H 8.213 8.213 8.043 0.170 RESID 57 (R): N 122.951 122.951 123.272 -0.321 RESID 57 (R): HA 4.201 4.201 4.240 -0.039 RESID 57 (R): C 178.560 178.560 177.942 0.618 RESID 57 (R): CA 58.432 58.432 58.391 0.041 RESID 57 (R): CB 29.105 29.105 29.673 -0.568 RESID 57 (R): H 7.895 7.895 8.787 -0.892 RESID 58 (V): N 118.778 118.778 119.534 -0.756 RESID 58 (V): HA 3.331 3.331 3.547 -0.216 RESID 58 (V): C 177.370 177.370 177.720 -0.350 RESID 58 (V): CA 66.382 66.382 65.677 0.705 RESID 58 (V): CB 32.209 32.209 31.628 0.581 RESID 58 (V): H 7.583 7.583 7.961 -0.378 RESID 59 (I): N 119.159 119.159 117.275 1.884 RESID 59 (I): HA 3.413 3.413 3.582 -0.169 RESID 59 (I): C 177.067 177.067 177.812 -0.745 RESID 59 (I): CA 63.633 63.633 62.963 0.670 RESID 59 (I): CB 36.696 36.696 36.772 -0.076 RESID 59 (I): H 7.323 7.323 7.882 -0.559 RESID 60 (E): N 119.367 119.367 120.135 -0.768 RESID 60 (E): HA 3.738 3.738 3.883 -0.145 RESID 60 (E): C 179.978 179.978 179.022 0.956 RESID 60 (E): CA 59.258 59.258 59.765 -0.507 RESID 60 (E): CB 29.388 29.388 29.551 -0.163 RESID 60 (E): H 7.879 7.879 7.450 0.429 RESID 61 (I): N 118.816 118.816 114.969 3.847 RESID 61 (I): HA 3.439 3.439 3.834 -0.395 RESID 61 (I): C 179.033 179.033 176.371 2.662 RESID 61 (I): CA 64.838 64.838 64.440 0.398 RESID 61 (I): CB 36.899 36.899 37.895 -0.996 RESID 61 (I): H 7.246 7.246 7.429 -0.183 RESID 62 (M): N 119.986 119.986 114.916 5.070 RESID 62 (M): HA 3.444 3.444 4.308 -0.864 RESID 62 (M): C 176.185 176.185 177.737 -1.552 RESID 62 (M): CA 59.014 59.014 56.580 2.434 RESID 62 (M): CB 31.250 31.250 32.123 -0.873 RESID 62 (M): H 7.835 7.835 7.357 0.478 RESID 63 (Q): N 116.163 116.163 114.929 1.234 RESID 63 (Q): HA 4.278 4.278 4.277 0.001 RESID 63 (Q): C 176.727 176.727 176.708 0.019 RESID 63 (Q): CA 56.138 56.138 56.537 -0.399 RESID 63 (Q): CB 29.066 29.066 29.304 -0.238 RESID 63 (Q): H 7.454 7.454 7.339 0.115 RESID 64 (K): N 121.430 121.430 122.205 -0.775 RESID 64 (K): HA 4.543 4.543 4.502 0.041 RESID 64 (K): C 174.724 174.724 175.008 -0.284 RESID 64 (K): CA 55.517 55.517 54.508 1.008 RESID 64 (K): CB 31.597 31.597 32.718 -1.121 RESID 64 (K): H 7.483 7.483 7.843 -0.360 RESID 65 (P): HA 2.436 2.436 4.604 -2.168 RESID 65 (P): C 176.158 176.158 176.564 -0.406 RESID 65 (P): CA 62.888 62.888 63.104 -0.216 RESID 65 (P): CB 31.833 31.833 32.467 -0.634 RESID 66 (R): N 112.697 112.697 119.430 -6.733 RESID 66 (R): HA 4.408 4.408 4.516 -0.108 RESID 66 (R): C 174.478 174.478 174.251 0.227 RESID 66 (R): CA 54.636 54.636 56.911 -2.275 RESID 66 (R): CB 34.673 34.673 31.276 3.397 RESID 66 (R): H 8.146 8.146 8.776 -0.630 RESID 67 (C): N 121.740 121.740 115.335 6.405 RESID 67 (C): HA 4.440 4.440 4.722 -0.282 RESID 67 (C): C 175.659 175.659 174.865 0.794 RESID 67 (C): CA 59.195 59.195 56.035 3.160 RESID 67 (C): CB 30.206 30.206 31.673 -1.467 RESID 67 (C): H 7.757 7.757 7.663 0.094 RESID 68 (G): N 116.217 116.217 110.030 6.187 RESID 68 (G): C 172.210 172.210 173.838 -1.628 RESID 68 (G): CA 46.559 46.559 44.724 1.835 RESID 68 (G): H 9.704 9.704 9.021 0.683 RESID 69 (V): N 126.372 126.372 120.170 6.202 RESID 69 (V): HA 3.831 3.831 4.263 -0.432 RESID 69 (V): C 173.538 173.538 174.506 -0.968 RESID 69 (V): CA 61.368 61.368 58.512 2.856 RESID 69 (V): CB 32.523 32.523 32.286 0.237 RESID 69 (V): H 9.113 9.113 7.512 1.601 RESID 70 (P): HA 4.950 4.950 4.578 0.372 RESID 70 (P): C 175.019 175.019 176.327 -1.308 RESID 70 (P): CA 63.348 63.348 62.546 0.802 RESID 70 (P): CB 32.358 32.358 32.478 -0.120 RESID 71 (D): N 118.986 118.986 118.534 0.452 RESID 71 (D): HA 4.433 4.433 4.848 -0.415 RESID 71 (D): C 175.166 175.166 175.701 -0.535 RESID 71 (D): CA 55.368 55.368 53.607 1.761 RESID 71 (D): CB 39.864 39.864 42.664 -2.800 RESID 71 (D): H 8.054 8.054 8.246 -0.192 RESID 72 (V): N 112.953 112.953 114.842 -1.889 RESID 72 (V): HA 4.296 4.296 4.415 -0.119 RESID 72 (V): C 174.330 174.330 174.536 -0.206 RESID 72 (V): CA 59.645 59.645 61.117 -1.472 RESID 72 (V): CB 33.872 33.872 34.767 -0.895 RESID 72 (V): H 6.430 6.430 7.491 -1.061 RESID 73 (A): N 125.869 125.869 129.373 -3.504 RESID 73 (A): HA 4.305 4.305 4.695 -0.390 RESID 73 (A): C 177.382 177.382 175.798 1.584 RESID 73 (A): CA 52.049 52.049 51.685 0.364 RESID 73 (A): CB 19.951 19.951 20.896 -0.945 RESID 73 (A): H 8.177 8.177 8.385 -0.208 RESID 74 (E): N 120.724 120.724 118.756 1.968 RESID 74 (E): HA 4.103 4.103 4.428 -0.325 RESID 74 (E): C 176.246 176.246 174.746 1.500 RESID 74 (E): CA 56.792 56.792 56.435 0.357 RESID 74 (E): CB 29.785 29.785 31.360 -1.575 RESID 74 (E): H 8.381 8.381 8.592 -0.211 RESID 75 (Y): N 121.473 121.473 119.749 1.724 RESID 75 (Y): HA 4.445 4.445 4.231 0.214 RESID 75 (Y): C 175.633 175.633 175.114 0.519 RESID 75 (Y): CA 58.327 58.327 58.925 -0.598 RESID 75 (Y): CB 38.413 38.413 38.683 -0.270 RESID 75 (Y): H 8.065 8.065 8.443 -0.378 RESID 76 (S): N 117.860 117.860 116.583 1.277 RESID 76 (S): HA 3.886 3.886 4.185 -0.299 RESID 76 (S): C 173.859 173.859 174.649 -0.790 RESID 76 (S): CA 58.250 58.250 58.281 -0.031 RESID 76 (S): CB 64.117 64.117 63.140 0.977 RESID 76 (S): H 7.748 7.748 8.367 -0.619 RESID 77 (L): N 123.789 123.789 121.762 2.027 RESID 77 (L): HA 4.146 4.146 3.410 0.736 RESID 77 (L): C 176.451 176.451 175.044 1.407 RESID 77 (L): CA 55.464 55.464 57.057 -1.593 RESID 77 (L): CB 41.957 41.957 41.302 0.655 RESID 77 (L): H 7.979 7.979 8.140 -0.161 RESID 78 (F): N 119.275 119.275 113.978 5.297 RESID 78 (F): HA 4.876 4.876 4.220 0.656 RESID 78 (F): C 173.844 173.844 173.578 0.266 RESID 78 (F): CA 55.372 55.372 56.738 -1.366 RESID 78 (F): CB 39.164 39.164 36.092 3.072 RESID 78 (F): H 7.827 7.827 7.937 -0.110 RESID 79 (P): HA 4.356 4.356 4.250 0.106 RESID 79 (P): C 176.433 176.433 176.170 0.263 RESID 79 (P): CA 63.850 63.850 62.365 1.485 RESID 79 (P): CB 31.692 31.692 32.602 -0.910 RESID 80 (N): N 118.057 118.057 119.027 -0.970 RESID 80 (N): HA 4.647 4.647 4.866 -0.219 RESID 80 (N): C 174.305 174.305 174.531 -0.226 RESID 80 (N): CA 52.860 52.860 52.832 0.028 RESID 80 (N): CB 39.583 39.583 38.907 0.676 RESID 80 (N): H 8.068 8.068 8.483 -0.415 RESID 81 (S): HA 4.565 4.565 4.243 0.322 RESID 81 (S): CA 56.800 56.800 58.382 -1.582 RESID 81 (S): CB 63.128 63.128 62.753 0.375 RESID 82 (P): HA 4.461 4.461 4.303 0.158 RESID 82 (P): C 174.589 174.589 176.317 -1.728 RESID 82 (P): CA 63.646 63.646 64.587 -0.941 RESID 82 (P): CB 31.254 31.254 32.096 -0.842 RESID 83 (K): N 114.578 114.578 118.964 -4.386 RESID 83 (K): HA 4.153 4.153 4.272 -0.119 RESID 83 (K): C 175.308 175.308 177.034 -1.726 RESID 83 (K): CA 54.407 54.407 55.714 -1.307 RESID 83 (K): CB 34.418 34.418 33.338 1.080 RESID 83 (K): H 7.356 7.356 7.537 -0.181 RESID 84 (W): N 122.455 122.455 120.097 2.358 RESID 84 (W): HA 4.020 4.020 4.539 -0.519 RESID 84 (W): C 177.636 177.636 178.141 -0.505 RESID 84 (W): CA 57.471 57.471 58.714 -1.243 RESID 84 (W): CB 30.318 30.318 29.968 0.350 RESID 84 (W): H 8.050 8.050 8.454 -0.404 RESID 85 (T): N 113.501 113.501 116.985 -3.484 RESID 85 (T): HA 4.573 4.573 4.403 0.170 RESID 85 (T): C 174.757 174.757 175.214 -0.457 RESID 85 (T): CA 62.130 62.130 62.027 0.103 RESID 85 (T): CB 69.107 69.107 69.591 -0.484 RESID 85 (T): H 8.861 8.861 8.793 0.068 RESID 86 (S): N 117.270 117.270 119.065 -1.795 RESID 86 (S): HA 4.741 4.741 4.587 0.154 RESID 86 (S): C 173.457 173.457 174.649 -1.192 RESID 86 (S): CA 56.739 56.739 58.925 -2.186 RESID 86 (S): CB 64.717 64.717 64.339 0.378 RESID 86 (S): H 7.743 7.743 8.311 -0.568 RESID 87 (K): N 120.329 120.329 119.520 0.809 RESID 87 (K): HA 4.229 4.229 4.390 -0.161 RESID 87 (K): CA 57.592 57.592 56.561 1.031 RESID 87 (K): CB 32.123 32.123 32.969 -0.846 RESID 87 (K): H 8.285 8.285 8.378 -0.093 RESID 88 (V): N 117.531 117.531 117.370 0.161 RESID 88 (V): HA 4.655 4.655 4.441 0.214 RESID 88 (V): C 174.868 174.868 173.657 1.211 RESID 88 (V): CA 60.095 60.095 60.397 -0.302 RESID 88 (V): CB 33.695 33.695 35.526 -1.831 RESID 88 (V): H 7.428 7.428 7.251 0.177 RESID 89 (V): N 131.452 131.452 126.675 4.777 RESID 89 (V): HA 4.159 4.159 3.907 0.252 RESID 89 (V): C 175.758 175.758 174.899 0.859 RESID 89 (V): CA 60.721 60.721 60.055 0.666 RESID 89 (V): CB 34.173 34.173 33.234 0.939 RESID 89 (V): H 8.603 8.603 8.349 0.254 RESID 90 (T): N 118.206 118.206 117.521 0.685 RESID 90 (T): HA 5.649 5.649 5.352 0.297 RESID 90 (T): C 174.579 174.579 173.894 0.685 RESID 90 (T): CA 58.959 58.959 59.591 -0.632 RESID 90 (T): CB 72.288 72.288 72.256 0.032 RESID 90 (T): H 9.021 9.021 7.935 1.086 RESID 91 (Y): N 118.117 118.117 116.267 1.850 RESID 91 (Y): HA 5.698 5.698 5.654 0.044 RESID 91 (Y): C 171.233 171.233 172.772 -1.539 RESID 91 (Y): CA 55.432 55.432 56.066 -0.634 RESID 91 (Y): CB 42.260 42.260 41.309 0.951 RESID 91 (Y): H 8.555 8.555 8.332 0.223 RESID 92 (R): N 120.252 120.252 119.808 0.444 RESID 92 (R): HA 4.697 4.697 4.639 0.058 RESID 92 (R): C 173.932 173.932 174.382 -0.450 RESID 92 (R): CA 54.841 54.841 54.743 0.098 RESID 92 (R): CB 34.686 34.686 34.644 0.042 RESID 92 (R): H 8.520 8.520 9.091 -0.571 RESID 93 (I): N 128.305 128.305 127.559 0.746 RESID 93 (I): HA 4.632 4.632 4.466 0.166 RESID 93 (I): C 175.468 175.468 176.224 -0.756 RESID 93 (I): CA 61.228 61.228 60.321 0.907 RESID 93 (I): CB 37.225 37.225 36.828 0.397 RESID 93 (I): H 8.886 8.886 8.828 0.058 RESID 94 (V): N 126.647 126.647 128.194 -1.547 RESID 94 (V): HA 3.996 3.996 4.193 -0.197 RESID 94 (V): C 175.670 175.670 176.457 -0.787 RESID 94 (V): CA 63.414 63.414 63.023 0.391 RESID 94 (V): CB 33.019 33.019 32.377 0.642 RESID 94 (V): H 9.517 9.517 8.630 0.887 RESID 95 (S): N 113.398 113.398 113.261 0.137 RESID 95 (S): HA 4.701 4.701 4.747 -0.046 RESID 95 (S): C 170.684 170.684 172.836 -2.152 RESID 95 (S): CA 56.945 56.945 57.077 -0.132 RESID 95 (S): CB 65.276 65.276 65.015 0.261 RESID 95 (S): H 7.463 7.463 7.614 -0.151 RESID 96 (Y): N 116.512 116.512 120.037 -3.525 RESID 96 (Y): HA 4.264 4.264 4.672 -0.408 RESID 96 (Y): C 174.856 174.856 174.617 0.239 RESID 96 (Y): CA 58.637 58.637 56.240 2.397 RESID 96 (Y): CB 41.163 41.163 39.766 1.397 RESID 96 (Y): H 8.240 8.240 8.251 -0.011 RESID 97 (T): CA 57.798 57.798 60.445 -2.647 RESID 97 (T): CB 67.420 67.420 69.468 -2.048 RESID 98 (R): N 128.156 128.156 123.719 4.437 RESID 98 (R): HA 4.325 4.325 4.091 0.234 RESID 98 (R): C 177.625 177.625 176.107 1.518 RESID 98 (R): CA 57.214 57.214 58.075 -0.861 RESID 98 (R): CB 29.480 29.480 29.531 -0.051 RESID 98 (R): H 8.914 8.914 8.407 0.507 RESID 99 (D): N 120.592 120.592 117.538 3.054 RESID 99 (D): HA 4.381 4.381 4.620 -0.239 RESID 99 (D): C 175.679 175.679 175.292 0.387 RESID 99 (D): CA 56.436 56.436 54.827 1.609 RESID 99 (D): CB 42.370 42.370 41.670 0.700 RESID 99 (D): H 8.708 8.708 8.154 0.554 RESID 100 (L): N 116.829 116.829 119.552 -2.723 RESID 100 (L): HA 4.956 4.956 4.683 0.273 RESID 100 (L): C 173.335 173.335 174.191 -0.856 RESID 100 (L): CA 51.037 51.037 51.981 -0.944 RESID 100 (L): CB 46.267 46.267 44.024 2.243 RESID 100 (L): H 6.916 6.916 7.154 -0.238 RESID 102 (H): HA 4.175 4.175 4.172 0.003 RESID 102 (H): C 177.649 177.649 177.543 0.106 RESID 102 (H): CA 58.673 58.673 59.162 -0.489 RESID 102 (H): CB 28.434 28.434 30.136 -1.702 RESID 103 (I): N 115.170 115.170 118.326 -3.156 RESID 103 (I): HA 4.173 4.173 3.807 0.366 RESID 103 (I): C 177.214 177.214 177.115 0.099 RESID 103 (I): CA 63.165 63.165 64.170 -1.005 RESID 103 (I): CB 37.765 37.765 37.961 -0.196 RESID 103 (I): H 8.234 8.234 8.226 0.008 RESID 104 (T): N 119.374 119.374 117.307 2.067 RESID 104 (T): HA 4.045 4.045 3.973 0.072 RESID 104 (T): C 175.612 175.612 176.171 -0.559 RESID 104 (T): CA 66.568 66.568 66.997 -0.429 RESID 104 (T): CB 68.077 68.077 68.824 -0.747 RESID 104 (T): H 6.947 6.947 7.684 -0.737 RESID 105 (V): N 123.263 123.263 121.448 1.815 RESID 105 (V): HA 3.438 3.438 2.947 0.491 RESID 105 (V): C 177.322 177.322 177.056 0.266 RESID 105 (V): CA 67.947 67.947 67.266 0.681 RESID 105 (V): CB 31.269 31.269 31.533 -0.264 RESID 105 (V): H 7.407 7.407 8.014 -0.607 RESID 106 (D): N 119.972 119.972 119.475 0.497 RESID 106 (D): HA 4.322 4.322 4.520 -0.198 RESID 106 (D): C 179.747 179.747 178.392 1.355 RESID 106 (D): CA 58.235 58.235 57.170 1.065 RESID 106 (D): CB 40.362 40.362 40.960 -0.598 RESID 106 (D): H 8.627 8.627 7.807 0.820 RESID 107 (R): N 121.033 121.033 119.005 2.028 RESID 107 (R): HA 4.178 4.178 4.107 0.071 RESID 107 (R): C 179.485 179.485 178.450 1.035 RESID 107 (R): CA 59.580 59.580 59.110 0.470 RESID 107 (R): CB 30.208 30.208 29.778 0.430 RESID 107 (R): H 8.356 8.356 8.018 0.338 RESID 108 (L): N 121.463 121.463 120.942 0.521 RESID 108 (L): HA 4.305 4.305 4.201 0.104 RESID 108 (L): C 178.852 178.852 178.922 -0.070 RESID 108 (L): CA 57.882 57.882 57.577 0.305 RESID 108 (L): CB 41.315 41.315 41.236 0.079 RESID 108 (L): H 8.790 8.790 7.983 0.807 RESID 109 (V): N 120.233 120.233 117.175 3.058 RESID 109 (V): HA 3.400 3.400 3.751 -0.351 RESID 109 (V): C 177.019 177.019 177.717 -0.698 RESID 109 (V): CA 68.046 68.046 66.297 1.749 RESID 109 (V): CB 31.189 31.189 30.555 0.634 RESID 109 (V): H 8.787 8.787 7.745 1.042 RESID 110 (S): N 112.862 112.862 116.005 -3.143 RESID 110 (S): HA 4.300 4.300 3.898 0.402 RESID 110 (S): C 176.770 176.770 176.734 0.036 RESID 110 (S): CA 61.744 61.744 61.608 0.136 RESID 110 (S): CB 62.742 62.742 62.710 0.032 RESID 110 (S): H 7.605 7.605 7.841 -0.236 RESID 111 (K): N 122.319 122.319 121.933 0.386 RESID 111 (K): HA 4.061 4.061 4.022 0.039 RESID 111 (K): C 178.309 178.309 178.365 -0.056 RESID 111 (K): CA 59.814 59.814 59.190 0.624 RESID 111 (K): CB 32.509 32.509 32.542 -0.033 RESID 111 (K): H 8.156 8.156 8.040 0.116 RESID 112 (A): N 124.147 124.147 120.788 3.359 RESID 112 (A): HA 4.099 4.099 4.355 -0.256 RESID 112 (A): C 179.445 179.445 179.218 0.227 RESID 112 (A): CA 55.226 55.226 54.210 1.016 RESID 112 (A): CB 19.974 19.974 19.078 0.896 RESID 112 (A): H 8.278 8.278 7.469 0.809 RESID 113 (L): N 116.195 116.195 120.153 -3.958 RESID 113 (L): HA 3.751 3.751 4.074 -0.323 RESID 113 (L): C 179.537 179.537 177.790 1.747 RESID 113 (L): CA 57.744 57.744 57.920 -0.177 RESID 113 (L): CB 40.555 40.555 41.947 -1.392 RESID 113 (L): H 8.021 8.021 8.527 -0.506 RESID 114 (N): N 116.570 116.570 117.438 -0.868 RESID 114 (N): HA 4.546 4.546 4.004 0.542 RESID 114 (N): C 177.136 177.136 177.198 -0.062 RESID 114 (N): CA 55.764 55.764 55.548 0.216 RESID 114 (N): CB 38.623 38.623 37.992 0.631 RESID 114 (N): H 8.212 8.212 8.100 0.112 RESID 115 (M): N 122.055 122.055 118.914 3.141 RESID 115 (M): HA 4.010 4.010 3.950 0.060 RESID 115 (M): C 177.681 177.681 177.656 0.025 RESID 115 (M): CA 59.445 59.445 59.104 0.341 RESID 115 (M): CB 31.616 31.616 32.181 -0.565 RESID 115 (M): H 7.937 7.937 7.484 0.453 RESID 116 (W): N 117.115 117.115 118.681 -1.566 RESID 116 (W): HA 4.518 4.518 4.254 0.264 RESID 116 (W): C 179.054 179.054 179.278 -0.224 RESID 116 (W): CA 59.511 59.511 59.041 0.470 RESID 116 (W): CB 30.873 30.873 29.299 1.574 RESID 116 (W): H 6.783 6.783 7.263 -0.480 RESID 117 (G): N 104.511 104.511 106.666 -2.155 RESID 117 (G): C 175.035 175.035 176.103 -1.068 RESID 117 (G): CA 46.997 46.997 46.797 0.200 RESID 117 (G): H 9.302 9.302 7.584 1.718 RESID 118 (K): N 118.580 118.580 119.676 -1.096 RESID 118 (K): HA 4.207 4.207 4.063 0.144 RESID 118 (K): C 177.235 177.235 177.393 -0.158 RESID 118 (K): CA 57.891 57.891 58.030 -0.139 RESID 118 (K): CB 31.905 31.905 32.422 -0.517 RESID 118 (K): H 7.940 7.940 7.753 0.187 RESID 119 (E): N 113.749 113.749 116.807 -3.058 RESID 119 (E): HA 4.838 4.838 4.451 0.387 RESID 119 (E): C 178.024 178.024 175.688 2.336 RESID 119 (E): CA 55.275 55.275 55.659 -0.384 RESID 119 (E): CB 30.686 30.686 30.028 0.658 RESID 119 (E): H 7.763 7.763 7.676 0.087 RESID 120 (I): N 111.144 111.144 113.201 -2.057 RESID 120 (I): HA 5.371 5.371 4.741 0.630 RESID 120 (I): C 174.033 174.033 173.568 0.465 RESID 120 (I): CA 58.454 58.454 57.563 0.891 RESID 120 (I): CB 41.929 41.929 39.607 2.322 RESID 120 (I): H 7.518 7.518 7.574 -0.056 RESID 121 (P): HA 4.662 4.662 4.402 0.260 RESID 121 (P): C 174.784 174.784 177.010 -2.226 RESID 121 (P): CA 62.015 62.015 63.629 -1.614 RESID 121 (P): CB 29.385 29.385 31.769 -2.384 RESID 122 (L): N 121.531 121.531 119.697 1.834 RESID 122 (L): HA 4.339 4.339 4.188 0.151 RESID 122 (L): C 173.977 173.977 176.539 -2.562 RESID 122 (L): CA 54.558 54.558 55.615 -1.057 RESID 122 (L): CB 45.399 45.399 42.790 2.609 RESID 122 (L): H 6.847 6.847 7.691 -0.844 RESID 123 (H): N 121.054 121.054 115.607 5.447 RESID 123 (H): HA 4.607 4.607 4.807 -0.200 RESID 123 (H): C 172.820 172.820 173.366 -0.546 RESID 123 (H): CA 54.509 54.509 55.566 -1.057 RESID 123 (H): CB 33.110 33.110 32.709 0.401 RESID 123 (H): H 7.760 7.760 8.241 -0.481 RESID 124 (F): N 120.465 120.465 121.763 -1.298 RESID 124 (F): HA 5.834 5.834 5.302 0.532 RESID 124 (F): C 175.677 175.677 175.003 0.674 RESID 124 (F): CA 56.292 56.292 56.939 -0.647 RESID 124 (F): CB 41.822 41.822 42.761 -0.940 RESID 124 (F): H 8.306 8.306 8.504 -0.198 RESID 125 (R): N 124.008 124.008 123.193 0.815 RESID 125 (R): HA 4.711 4.711 4.872 -0.161 RESID 125 (R): C 172.901 172.901 175.103 -2.202 RESID 125 (R): CA 54.274 54.274 54.818 -0.544 RESID 125 (R): CB 33.822 33.822 34.511 -0.689 RESID 125 (R): H 8.426 8.426 8.638 -0.212 RESID 126 (K): N 130.004 130.004 125.149 4.855 RESID 126 (K): HA 3.383 3.383 4.254 -0.871 RESID 126 (K): C 176.126 176.126 175.556 0.570 RESID 126 (K): CA 56.181 56.181 55.915 0.266 RESID 126 (K): CB 33.027 33.027 33.097 -0.070 RESID 126 (K): H 8.481 8.481 8.532 -0.051 RESID 127 (V): N 125.288 125.288 120.894 4.394 RESID 127 (V): HA 4.505 4.505 4.226 0.279 RESID 127 (V): C 175.565 175.565 175.365 0.200 RESID 127 (V): CA 59.949 59.949 61.410 -1.461 RESID 127 (V): CB 34.362 34.362 33.262 1.100 RESID 127 (V): H 8.721 8.721 7.928 0.793 RESID 128 (V): N 117.467 117.467 117.906 -0.439 RESID 128 (V): HA 4.329 4.329 4.060 0.269 RESID 128 (V): C 174.622 174.622 174.448 0.174 RESID 128 (V): CA 62.118 62.118 61.434 0.684 RESID 128 (V): CB 32.510 32.510 31.942 0.567 RESID 128 (V): H 8.406 8.406 7.909 0.497 RESID 129 (W): N 119.986 119.986 121.448 -1.462 RESID 129 (W): HA 4.716 4.716 4.882 -0.166 RESID 129 (W): C 174.536 174.536 176.440 -1.904 RESID 129 (W): CA 55.917 55.917 56.874 -0.957 RESID 129 (W): CB 32.014 32.014 29.644 2.370 RESID 129 (W): H 7.435 7.435 7.378 0.057 RESID 130 (G): N 109.900 109.900 112.838 -2.938 RESID 130 (G): C 173.187 173.187 173.868 -0.681 RESID 130 (G): CA 44.480 44.480 44.480 0.000 RESID 130 (G): H 8.006 8.006 8.439 -0.433 RESID 131 (T): N 116.142 116.142 114.862 1.280 RESID 131 (T): HA 4.162 4.162 4.474 -0.312 RESID 131 (T): C 172.766 172.766 173.343 -0.577 RESID 131 (T): CA 63.212 63.212 61.200 2.012 RESID 131 (T): CB 69.308 69.308 70.365 -1.057 RESID 131 (T): H 8.233 8.233 8.090 0.143 RESID 132 (A): N 129.807 129.807 123.938 5.869 RESID 132 (A): HA 4.516 4.516 4.460 0.056 RESID 132 (A): C 175.358 175.358 176.207 -0.849 RESID 132 (A): CA 49.366 49.366 50.781 -1.415 RESID 132 (A): CB 22.798 22.798 21.291 1.507 RESID 132 (A): H 7.962 7.962 8.508 -0.546 RESID 133 (D): N 122.896 122.896 120.190 2.706 RESID 133 (D): HA 4.421 4.421 4.593 -0.172 RESID 133 (D): C 177.314 177.314 176.950 0.364 RESID 133 (D): CA 57.919 57.919 56.916 1.003 RESID 133 (D): CB 40.471 40.471 41.559 -1.088 RESID 133 (D): H 8.251 8.251 8.184 0.067 RESID 134 (I): N 125.472 125.472 120.807 4.665 RESID 134 (I): HA 4.143 4.143 4.414 -0.271 RESID 134 (I): C 174.201 174.201 175.139 -0.938 RESID 134 (I): CA 61.271 61.271 61.466 -0.195 RESID 134 (I): CB 38.710 38.710 39.132 -0.422 RESID 134 (I): H 8.802 8.802 8.187 0.615 RESID 135 (M): N 127.265 127.265 126.335 0.930 RESID 135 (M): HA 5.192 5.192 5.474 -0.282 RESID 135 (M): C 176.206 176.206 175.669 0.537 RESID 135 (M): CA 53.626 53.626 52.370 1.256 RESID 135 (M): CB 32.639 32.639 33.866 -1.227 RESID 135 (M): H 7.418 7.418 8.384 -0.966 RESID 136 (I): N 125.440 125.440 124.224 1.216 RESID 136 (I): HA 5.589 5.589 4.906 0.683 RESID 136 (I): C 175.190 175.190 175.876 -0.686 RESID 136 (I): CA 60.108 60.108 58.995 1.113 RESID 136 (I): CB 40.940 40.940 36.713 4.227 RESID 136 (I): H 9.124 9.124 9.072 0.052 RESID 137 (G): N 112.211 112.211 114.468 -2.257 RESID 137 (G): C 170.855 170.855 171.755 -0.900 RESID 137 (G): CA 45.405 45.405 43.973 1.432 RESID 137 (G): H 8.594 8.594 8.020 0.574 RESID 138 (F): N 119.463 119.463 119.415 0.048 RESID 138 (F): HA 5.496 5.496 4.916 0.580 RESID 138 (F): C 175.186 175.186 175.742 -0.556 RESID 138 (F): CA 55.995 55.995 57.864 -1.869 RESID 138 (F): CB 41.442 41.442 41.998 -0.556 RESID 138 (F): H 7.857 7.857 8.483 -0.626 RESID 139 (A): N 123.914 123.914 125.405 -1.491 RESID 139 (A): HA 4.731 4.731 4.589 0.142 RESID 139 (A): C 174.613 174.613 175.229 -0.616 RESID 139 (A): CA 51.035 51.035 52.560 -1.525 RESID 139 (A): CB 22.472 22.472 20.897 1.575 RESID 139 (A): H 8.955 8.955 8.363 0.592 RESID 140 (R): N 118.339 118.339 120.310 -1.971 RESID 140 (R): HA 5.106 5.106 4.840 0.266 RESID 140 (R): C 176.201 176.201 178.317 -2.116 RESID 140 (R): CA 54.166 54.166 54.952 -0.786 RESID 140 (R): CB 33.469 33.469 33.008 0.461 RESID 140 (R): H 8.546 8.546 8.498 0.048 RESID 141 (G): N 108.916 108.916 108.749 0.167 RESID 141 (G): C 175.595 175.595 174.869 0.726 RESID 141 (G): CA 46.290 46.290 47.279 -0.989 RESID 141 (G): H 8.989 8.989 8.954 0.035 RESID 142 (A): N 121.448 121.448 121.654 -0.206 RESID 142 (A): HA 4.408 4.408 4.481 -0.073 RESID 142 (A): C 177.027 177.027 177.722 -0.695 RESID 142 (A): CA 53.277 53.277 52.102 1.175 RESID 142 (A): CB 17.964 17.964 18.132 -0.168 RESID 142 (A): H 8.642 8.642 8.208 0.434 RESID 143 (H): N 120.356 120.356 116.162 4.194 RESID 143 (H): HA 5.157 5.157 4.440 0.717 RESID 143 (H): C 174.303 174.303 176.376 -2.073 RESID 143 (H): CA 55.453 55.453 56.698 -1.245 RESID 143 (H): CB 27.791 27.791 30.087 -2.296 RESID 143 (H): H 8.990 8.990 8.140 0.850 RESID 144 (G): N 112.517 112.517 107.411 5.106 RESID 144 (G): C 173.758 173.758 172.895 0.863 RESID 144 (G): CA 46.095 46.095 44.649 1.446 RESID 144 (G): H 5.175 5.175 7.503 -2.328 RESID 145 (D): N 117.762 117.762 119.033 -1.271 RESID 145 (D): HA 4.698 4.698 4.776 -0.078 RESID 145 (D): C 175.851 175.851 174.817 1.034 RESID 145 (D): CA 51.959 51.959 52.795 -0.836 RESID 145 (D): CB 41.799 41.799 42.729 -0.930 RESID 145 (D): H 7.096 7.096 7.505 -0.409 RESID 146 (S): N 125.540 125.540 114.999 10.541 RESID 146 (S): HA 4.204 4.204 4.303 -0.099 RESID 146 (S): C 172.319 172.319 173.717 -1.398 RESID 146 (S): CA 58.862 58.862 58.529 0.333 RESID 146 (S): CB 62.933 62.933 63.557 -0.624 RESID 146 (S): H 8.261 8.261 8.291 -0.030 RESID 147 (Y): N 120.757 120.757 119.052 1.705 RESID 147 (Y): HA 4.822 4.822 4.205 0.617 RESID 147 (Y): C 170.372 170.372 173.660 -3.288 RESID 147 (Y): CA 53.268 53.268 57.467 -4.199 RESID 147 (Y): CB 38.296 38.296 38.163 0.133 RESID 147 (Y): H 7.450 7.450 8.384 -0.934 RESID 148 (P): HA 4.872 4.872 4.202 0.670 RESID 148 (P): C 179.009 179.009 176.100 2.909 RESID 148 (P): CA 63.375 63.375 62.115 1.260 RESID 148 (P): CB 30.909 30.909 32.012 -1.103 RESID 149 (F): N 120.514 120.514 118.122 2.392 RESID 149 (F): C 176.813 176.813 175.894 0.919 RESID 149 (F): CA 58.453 58.453 59.407 -0.954 RESID 149 (F): CB 38.573 38.573 38.547 0.026 RESID 149 (F): H 8.024 8.024 7.466 0.558 RESID 150 (D): N 115.555 115.555 116.176 -0.621 RESID 150 (D): HA 4.839 4.839 4.285 0.554 RESID 150 (D): C 177.007 177.007 176.006 1.001 RESID 150 (D): CA 53.871 53.871 55.102 -1.231 RESID 150 (D): CB 41.936 41.936 39.341 2.595 RESID 150 (D): H 7.511 7.511 7.829 -0.318 RESID 151 (G): N 110.650 110.650 109.150 1.500 RESID 151 (G): C 170.281 170.281 172.140 -1.859 RESID 151 (G): CA 44.398 44.398 44.660 -0.262 RESID 151 (G): H 9.080 9.080 8.391 0.689 RESID 152 (P): HA 4.056 4.056 4.148 -0.092 RESID 152 (P): C 178.300 178.300 176.672 1.628 RESID 152 (P): CA 63.850 63.850 63.281 0.569 RESID 152 (P): CB 31.260 31.260 31.889 -0.629 RESID 153 (G): N 118.783 118.783 113.148 5.635 RESID 153 (G): C 174.098 174.098 173.106 0.992 RESID 153 (G): CA 43.606 43.606 44.415 -0.809 RESID 153 (G): H 11.431 11.431 8.093 3.338 RESID 154 (N): N 120.679 120.679 121.772 -1.093 RESID 154 (N): HA 4.244 4.244 4.493 -0.249 RESID 154 (N): C 174.636 174.636 175.369 -0.733 RESID 154 (N): CA 56.668 56.668 54.590 2.078 RESID 154 (N): CB 36.971 36.971 38.599 -1.628 RESID 154 (N): H 9.247 9.247 8.488 0.759 RESID 155 (T): N 118.252 118.252 111.852 6.400 RESID 155 (T): HA 5.577 5.577 4.043 1.534 RESID 155 (T): C 176.596 176.596 172.873 3.723 RESID 155 (T): CA 61.731 61.731 62.427 -0.696 RESID 155 (T): CB 71.325 71.325 68.722 2.603 RESID 155 (T): H 9.501 9.501 8.431 1.070 RESID 156 (L): N 122.598 122.598 124.988 -2.390 RESID 156 (L): HA 4.871 4.871 4.450 0.421 RESID 156 (L): C 175.655 175.655 175.960 -0.305 RESID 156 (L): CA 55.538 55.538 56.286 -0.748 RESID 156 (L): CB 44.511 44.511 42.730 1.781 RESID 156 (L): H 8.492 8.492 8.395 0.097 RESID 157 (A): N 115.389 115.389 115.295 0.094 RESID 157 (A): HA 5.035 5.035 4.462 0.573 RESID 157 (A): C 175.739 175.739 175.036 0.703 RESID 157 (A): CA 50.939 50.939 51.482 -0.543 RESID 157 (A): CB 22.454 22.454 20.700 1.754 RESID 157 (A): H 7.567 7.567 7.640 -0.073 RESID 158 (H): N 111.900 111.900 118.297 -6.397 RESID 158 (H): HA 4.605 4.605 4.876 -0.271 RESID 158 (H): C 170.186 170.186 172.472 -2.286 RESID 158 (H): CA 56.075 56.075 54.099 1.976 RESID 158 (H): CB 30.186 30.186 31.801 -1.615 RESID 158 (H): H 8.757 8.757 7.910 0.847 RESID 159 (A): N 118.286 118.286 126.232 -7.946 RESID 159 (A): HA 4.654 4.654 4.027 0.627 RESID 159 (A): C 174.036 174.036 175.264 -1.228 RESID 159 (A): CA 51.133 51.133 50.374 0.759 RESID 159 (A): CB 24.037 24.037 21.715 2.322 RESID 159 (A): H 6.110 6.110 8.276 -2.166 RESID 160 (F): N 117.937 117.937 117.398 0.539 RESID 160 (F): HA 4.503 4.503 4.753 -0.250 RESID 160 (F): C 174.455 174.455 174.855 -0.400 RESID 160 (F): CA 56.813 56.813 54.431 2.382 RESID 160 (F): CB 42.194 42.194 41.336 0.858 RESID 160 (F): H 7.912 7.912 7.794 0.118 RESID 161 (A): N 123.531 123.531 122.460 1.071 RESID 161 (A): HA 4.491 4.491 4.561 -0.070 RESID 161 (A): C 175.503 175.503 176.339 -0.836 RESID 161 (A): CA 50.633 50.633 49.583 1.050 RESID 161 (A): CB 16.556 16.556 18.963 -2.407 RESID 161 (A): H 8.107 8.107 8.439 -0.332 RESID 162 (P): HA 2.910 2.910 3.387 -0.477 RESID 162 (P): C 173.465 173.465 175.444 -1.979 RESID 162 (P): CA 64.257 64.257 62.197 2.060 RESID 162 (P): CB 31.242 31.242 28.924 2.318 RESID 163 (G): N 107.206 107.206 110.286 -3.080 RESID 163 (G): C 172.092 172.092 173.174 -1.082 RESID 163 (G): CA 43.993 43.993 43.770 0.223 RESID 163 (G): H 5.997 5.997 7.782 -1.785 RESID 165 (G): N 103.110 103.110 116.018 -12.908 RESID 165 (G): C 177.158 177.158 173.874 3.284 RESID 165 (G): CA 44.243 44.243 44.621 -0.378 RESID 165 (G): H 9.145 9.145 7.575 1.570 RESID 166 (L): HA 4.179 4.179 4.280 -0.101 RESID 166 (L): C 176.437 176.437 177.100 -0.663 RESID 166 (L): CA 56.200 56.200 56.102 0.098 RESID 166 (L): CB 41.834 41.834 40.848 0.986 RESID 167 (G): N 103.318 103.318 105.975 -2.657 RESID 167 (G): C 174.803 174.803 174.717 0.086 RESID 167 (G): CA 47.233 47.233 44.779 2.454 RESID 167 (G): H 7.768 7.768 7.489 0.279 RESID 168 (G): N 121.051 121.051 109.078 11.973 RESID 168 (G): C 172.122 172.122 173.711 -1.589 RESID 168 (G): CA 46.602 46.602 45.114 1.488 RESID 168 (G): H 7.698 7.698 8.066 -0.368 RESID 169 (D): N 123.641 123.641 120.892 2.749 RESID 169 (D): C 173.942 173.942 173.654 0.288 RESID 169 (D): CA 55.842 55.842 53.318 2.524 RESID 169 (D): CB 39.870 39.870 42.851 -2.981 RESID 169 (D): H 8.595 8.595 7.967 0.628 RESID 170 (A): N 119.366 119.366 121.235 -1.869 RESID 170 (A): HA 4.730 4.730 4.303 0.427 RESID 170 (A): C 174.593 174.593 175.091 -0.498 RESID 170 (A): CA 51.124 51.124 50.708 0.416 RESID 170 (A): CB 22.335 22.335 21.151 1.184 RESID 170 (A): H 8.324 8.324 8.548 -0.224 RESID 171 (H): N 120.239 120.239 121.020 -0.781 RESID 171 (H): HA 5.748 5.748 4.883 0.865 RESID 171 (H): C 172.949 172.949 173.621 -0.672 RESID 171 (H): CA 50.724 50.724 53.310 -2.587 RESID 171 (H): CB 34.541 34.541 32.689 1.852 RESID 171 (H): H 8.499 8.499 7.578 0.921 RESID 172 (F): N 121.125 121.125 121.074 0.051 RESID 172 (F): HA 4.528 4.528 4.390 0.138 RESID 172 (F): C 173.875 173.875 174.162 -0.287 RESID 172 (F): CA 56.920 56.920 56.658 0.261 RESID 172 (F): CB 41.903 41.903 40.592 1.311 RESID 172 (F): H 8.445 8.445 7.905 0.540 RESID 173 (D): N 124.014 124.014 122.663 1.351 RESID 173 (D): HA 3.914 3.914 4.878 -0.964 RESID 173 (D): C 178.613 178.613 177.998 0.615 RESID 173 (D): CA 54.798 54.798 53.364 1.434 RESID 173 (D): CB 40.743 40.743 41.054 -0.311 RESID 173 (D): H 7.927 7.927 8.538 -0.611 RESID 174 (E): N 132.469 132.469 127.002 5.467 RESID 174 (E): C 176.442 176.442 177.287 -0.845 RESID 174 (E): CA 57.184 57.184 58.883 -1.699 RESID 174 (E): CB 30.285 30.285 29.228 1.057 RESID 174 (E): H 9.528 9.528 8.679 0.849 RESID 175 (D): N 117.394 117.394 118.816 -1.422 RESID 175 (D): HA 4.793 4.793 4.699 0.094 RESID 175 (D): C 176.645 176.645 176.826 -0.181 RESID 175 (D): CA 55.931 55.931 55.388 0.543 RESID 175 (D): CB 40.141 40.141 41.580 -1.439 RESID 175 (D): H 8.768 8.768 8.668 0.100 RESID 176 (E): N 116.493 116.493 118.428 -1.935 RESID 176 (E): C 175.038 175.038 175.918 -0.880 RESID 176 (E): CA 53.665 53.665 55.900 -2.235 RESID 176 (E): CB 26.223 26.223 30.734 -4.511 RESID 176 (E): H 7.159 7.159 8.512 -1.353 RESID 177 (R): N 122.186 122.186 118.784 3.402 RESID 177 (R): HA 4.689 4.689 4.517 0.172 RESID 177 (R): C 174.482 174.482 174.310 0.172 RESID 177 (R): CA 53.687 53.687 54.827 -1.140 RESID 177 (R): CB 29.084 29.084 30.298 -1.214 RESID 177 (R): H 7.560 7.560 8.216 -0.656 RESID 178 (W): N 129.179 129.179 124.363 4.816 RESID 178 (W): HA 5.100 5.100 5.380 -0.280 RESID 178 (W): C 176.298 176.298 176.248 0.050 RESID 178 (W): CA 56.813 56.813 56.156 0.657 RESID 178 (W): CB 31.197 31.197 32.289 -1.092 RESID 178 (W): H 8.807 8.807 8.631 0.176 RESID 179 (T): N 112.792 112.792 114.200 -1.408 RESID 179 (T): HA 4.985 4.985 4.838 0.147 RESID 179 (T): C 172.765 172.765 172.514 0.251 RESID 179 (T): CA 59.106 59.106 61.802 -2.696 RESID 179 (T): CB 71.786 71.786 71.360 0.426 RESID 179 (T): H 8.974 8.974 8.293 0.681 RESID 180 (D): N 122.074 122.074 125.057 -2.983 RESID 180 (D): HA 4.463 4.463 5.288 -0.825 RESID 180 (D): C 176.366 176.366 178.590 -2.224 RESID 180 (D): CA 53.043 53.043 54.677 -1.634 RESID 180 (D): CB 41.728 41.728 42.102 -0.374 RESID 180 (D): H 8.485 8.485 8.982 -0.497 RESID 181 (G): N 110.123 110.123 108.703 1.420 RESID 181 (G): C 174.325 174.325 175.677 -1.352 RESID 181 (G): CA 47.661 47.661 46.815 0.846 RESID 181 (G): H 8.569 8.569 8.572 -0.003 RESID 182 (S): N 115.562 115.562 115.519 0.043 RESID 182 (S): HA 4.519 4.519 4.585 -0.066 RESID 182 (S): C 173.783 173.783 174.244 -0.461 RESID 182 (S): CA 57.965 57.965 58.096 -0.131 RESID 182 (S): CB 64.166 64.166 64.237 -0.071 RESID 182 (S): H 8.160 8.160 7.753 0.407 RESID 183 (S): N 117.153 117.153 114.240 2.913 RESID 183 (S): HA 4.275 4.275 4.195 0.080 RESID 183 (S): C 173.333 173.333 174.793 -1.460 RESID 183 (S): CA 59.902 59.902 58.997 0.905 RESID 183 (S): CB 64.941 64.941 62.593 2.349 RESID 183 (S): H 7.796 7.796 7.857 -0.061 RESID 184 (L): N 122.351 122.351 120.082 2.269 RESID 184 (L): HA 4.392 4.392 4.556 -0.164 RESID 184 (L): C 176.250 176.250 176.959 -0.709 RESID 184 (L): CA 55.575 55.575 55.548 0.027 RESID 184 (L): CB 42.081 42.081 42.730 -0.649 RESID 184 (L): H 8.092 8.092 8.057 0.035 RESID 185 (G): N 108.871 108.871 105.677 3.194 RESID 185 (G): C 172.375 172.375 173.900 -1.525 RESID 185 (G): CA 44.380 44.380 43.786 0.594 RESID 185 (G): H 7.960 7.960 7.575 0.385 RESID 186 (I): N 123.096 123.096 121.630 1.466 RESID 186 (I): HA 3.841 3.841 4.042 -0.201 RESID 186 (I): C 175.350 175.350 176.050 -0.700 RESID 186 (I): CA 58.401 58.401 58.964 -0.563 RESID 186 (I): CB 35.456 35.456 35.184 0.272 RESID 186 (I): H 8.893 8.893 8.264 0.629 RESID 187 (N): N 127.167 127.167 126.847 0.320 RESID 187 (N): HA 4.353 4.353 4.892 -0.539 RESID 187 (N): C 175.849 175.849 177.008 -1.159 RESID 187 (N): CA 55.714 55.714 54.861 0.853 RESID 187 (N): CB 39.130 39.130 38.839 0.291 RESID 187 (N): H 8.580 8.580 8.209 0.371 RESID 188 (F): N 129.985 129.985 126.877 3.108 RESID 188 (F): HA 4.573 4.573 4.359 0.214 RESID 188 (F): C 175.578 175.578 177.737 -2.159 RESID 188 (F): CA 61.728 61.728 62.679 -0.951 RESID 188 (F): CB 39.432 39.432 39.500 -0.068 RESID 188 (F): H 9.361 9.361 8.432 0.929 RESID 189 (L): N 119.113 119.113 118.661 0.452 RESID 189 (L): HA 3.801 3.801 4.202 -0.401 RESID 189 (L): C 179.601 179.601 178.226 1.375 RESID 189 (L): CA 58.509 58.509 58.008 0.501 RESID 189 (L): CB 39.877 39.877 41.448 -1.571 RESID 189 (L): H 8.562 8.562 8.515 0.047 RESID 190 (Y): HA 3.917 3.917 3.704 0.213 RESID 190 (Y): C 177.621 177.621 177.817 -0.196 RESID 190 (Y): CA 60.808 60.808 61.297 -0.489 RESID 190 (Y): CB 39.769 39.769 37.149 2.620 RESID 191 (A): N 120.352 120.352 120.483 -0.131 RESID 191 (A): HA 4.315 4.315 4.042 0.273 RESID 191 (A): C 180.252 180.252 178.918 1.334 RESID 191 (A): CA 55.182 55.182 54.261 0.920 RESID 191 (A): CB 19.142 19.142 18.517 0.625 RESID 191 (A): H 7.993 7.993 8.859 -0.866 RESID 192 (A): N 121.409 121.409 121.715 -0.306 RESID 192 (A): HA 4.057 4.057 4.086 -0.029 RESID 192 (A): C 178.575 178.575 179.584 -1.009 RESID 192 (A): CA 55.185 55.185 55.503 -0.318 RESID 192 (A): CB 16.198 16.198 18.241 -2.043 RESID 192 (A): H 9.297 9.297 8.393 0.904 RESID 193 (T): N 116.996 116.996 113.703 3.293 RESID 193 (T): HA 3.833 3.833 4.128 -0.295 RESID 193 (T): CA 69.138 69.138 67.768 1.370 RESID 193 (T): CB 67.365 67.365 68.299 -0.934 RESID 193 (T): H 8.226 8.226 7.946 0.280 RESID 194 (H): N 120.296 120.296 121.380 -1.084 RESID 194 (H): HA 4.236 4.236 4.203 0.033 RESID 194 (H): C 175.962 175.962 176.745 -0.783 RESID 194 (H): CA 59.747 59.747 59.297 0.450 RESID 194 (H): CB 27.919 27.919 29.747 -1.828 RESID 194 (H): H 7.782 7.782 7.618 0.164 RESID 195 (A): N 121.290 121.290 122.171 -0.881 RESID 195 (A): HA 4.156 4.156 4.044 0.112 RESID 195 (A): CA 55.964 55.964 54.974 0.990 RESID 195 (A): CB 18.710 18.710 18.677 0.033 RESID 195 (A): H 8.690 8.690 8.490 0.200 RESID 196 (L): N 114.899 114.899 117.694 -2.795 RESID 196 (L): HA 4.170 4.170 4.151 0.019 RESID 196 (L): C 177.946 177.946 179.990 -2.044 RESID 196 (L): CA 56.228 56.228 57.457 -1.229 RESID 196 (L): CB 39.776 39.776 40.990 -1.214 RESID 196 (L): H 8.715 8.715 8.993 -0.278 RESID 197 (G): N 107.901 107.901 105.486 2.415 RESID 197 (G): C 178.641 178.641 175.239 3.402 RESID 197 (G): CA 47.567 47.567 46.630 0.937 RESID 197 (G): H 7.546 7.546 8.200 -0.654 RESID 198 (H): N 122.017 122.017 119.612 2.405 RESID 198 (H): HA 4.857 4.857 4.565 0.292 RESID 198 (H): C 179.874 179.874 178.346 1.528 RESID 198 (H): CA 58.522 58.522 57.585 0.937 RESID 198 (H): CB 27.546 27.546 29.306 -1.760 RESID 198 (H): H 7.196 7.196 7.473 -0.277 RESID 199 (S): N 118.486 118.486 114.261 4.225 RESID 199 (S): HA 4.490 4.490 4.444 0.046 RESID 199 (S): C 174.493 174.493 174.916 -0.423 RESID 199 (S): CA 58.173 58.173 61.233 -3.061 RESID 199 (S): CB 63.589 63.589 63.301 0.288 RESID 199 (S): H 7.884 7.884 7.722 0.162 RESID 200 (L): N 114.686 114.686 116.010 -1.324 RESID 200 (L): C 177.720 177.720 177.420 0.300 RESID 200 (L): CA 54.837 54.837 54.294 0.543 RESID 200 (L): CB 42.357 42.357 41.937 0.420 RESID 200 (L): H 7.108 7.108 7.079 0.029 RESID 201 (G): N 108.363 108.363 106.986 1.377 RESID 201 (G): C 174.008 174.008 175.053 -1.045 RESID 201 (G): CA 44.414 44.414 45.696 -1.282 RESID 201 (G): H 8.195 8.195 7.946 0.249 RESID 202 (M): N 119.635 119.635 121.109 -1.474 RESID 202 (M): HA 4.473 4.473 4.237 0.236 RESID 202 (M): C 176.593 176.593 175.928 0.665 RESID 202 (M): CA 54.500 54.500 56.345 -1.845 RESID 202 (M): CB 32.161 32.161 32.073 0.088 RESID 202 (M): H 8.182 8.182 7.310 0.872 RESID 203 (G): N 109.749 109.749 110.593 -0.844 RESID 203 (G): C 174.042 174.042 173.501 0.541 RESID 203 (G): CA 43.004 43.004 43.341 -0.337 RESID 203 (G): H 8.405 8.405 8.503 -0.098 RESID 204 (H): N 115.732 115.732 118.627 -2.895 RESID 204 (H): HA 5.400 5.400 4.369 1.031 RESID 204 (H): C 174.430 174.430 174.384 0.046 RESID 204 (H): CA 54.814 54.814 56.022 -1.208 RESID 204 (H): CB 29.826 29.826 30.228 -0.402 RESID 204 (H): H 8.364 8.364 8.409 -0.045 RESID 205 (S): N 115.484 115.484 114.948 0.536 RESID 205 (S): HA 4.766 4.766 4.631 0.135 RESID 205 (S): C 173.611 173.611 174.841 -1.230 RESID 205 (S): CA 54.729 54.729 57.404 -2.675 RESID 205 (S): CB 65.855 65.855 65.975 -0.119 RESID 205 (S): H 7.231 7.231 8.410 -1.179 RESID 206 (S): N 119.263 119.263 117.509 1.754 RESID 206 (S): HA 3.701 3.701 4.794 -1.093 RESID 206 (S): C 173.635 173.635 174.038 -0.403 RESID 206 (S): CA 63.846 63.846 59.276 4.570 RESID 206 (S): CB 63.764 63.764 64.078 -0.314 RESID 206 (S): H 8.289 8.289 8.653 -0.364 RESID 207 (D): N 126.646 126.646 122.939 3.707 RESID 207 (D): HA 4.929 4.929 4.762 0.167 RESID 207 (D): C 174.614 174.614 175.449 -0.835 RESID 207 (D): CA 51.272 51.272 53.529 -2.256 RESID 207 (D): CB 41.288 41.288 42.350 -1.062 RESID 207 (D): H 8.541 8.541 8.125 0.416 RESID 208 (P): HA 3.787 3.787 3.550 0.237 RESID 208 (P): C 177.467 177.467 175.480 1.987 RESID 208 (P): CA 62.836 62.836 63.440 -0.604 RESID 208 (P): CB 31.597 31.597 31.975 -0.378 RESID 209 (N): N 116.020 116.020 114.274 1.746 RESID 209 (N): HA 4.641 4.641 4.718 -0.077 RESID 209 (N): C 174.695 174.695 173.410 1.285 RESID 209 (N): CA 53.220 53.220 52.069 1.151 RESID 209 (N): CB 39.110 39.110 39.006 0.104 RESID 209 (N): H 8.350 8.350 8.081 0.269 RESID 210 (A): N 124.892 124.892 122.413 2.479 RESID 210 (A): HA 4.095 4.095 4.530 -0.435 RESID 210 (A): C 179.495 179.495 178.340 1.155 RESID 210 (A): CA 52.054 52.054 50.861 1.193 RESID 210 (A): CB 19.199 19.199 20.765 -1.566 RESID 210 (A): H 8.193 8.193 7.283 0.910 RESID 211 (V): N 130.402 130.402 123.200 7.202 RESID 211 (V): HA 4.263 4.263 3.767 0.496 RESID 211 (V): C 179.408 179.408 176.446 2.962 RESID 211 (V): CA 65.052 65.052 65.009 0.043 RESID 211 (V): CB 30.983 30.983 32.385 -1.402 RESID 211 (V): H 11.592 11.592 8.734 2.858 RESID 212 (M): N 113.285 113.285 113.898 -0.613 RESID 212 (M): C 176.996 176.996 175.602 1.394 RESID 212 (M): CA 53.614 53.614 54.208 -0.594 RESID 212 (M): CB 26.975 26.975 31.366 -4.391 RESID 212 (M): H 7.724 7.724 7.539 0.185 RESID 213 (Y): N 129.919 129.919 125.150 4.769 RESID 213 (Y): HA 5.696 5.696 4.483 1.213 RESID 213 (Y): C 178.411 178.411 175.168 3.243 RESID 213 (Y): CA 57.131 57.131 57.102 0.029 RESID 213 (Y): CB 39.167 39.167 38.631 0.536 RESID 213 (Y): H 7.902 7.902 7.431 0.471 RESID 214 (P): HA 3.475 3.475 4.408 -0.933 RESID 214 (P): C 177.694 177.694 176.874 0.820 RESID 214 (P): CA 66.028 66.028 64.183 1.845 RESID 214 (P): CB 32.823 32.823 31.819 1.004 RESID 215 (T): N 104.450 104.450 115.177 -10.727 RESID 215 (T): HA 4.444 4.444 4.442 0.002 RESID 215 (T): C 173.429 173.429 173.390 0.039 RESID 215 (T): CA 60.528 60.528 60.961 -0.433 RESID 215 (T): CB 69.614 69.614 66.791 2.823 RESID 215 (T): H 6.407 6.407 7.653 -1.246 RESID 216 (Y): N 124.618 124.618 124.747 -0.129 RESID 216 (Y): HA 4.232 4.232 4.377 -0.145 RESID 216 (Y): C 175.669 175.669 175.260 0.409 RESID 216 (Y): CA 58.587 58.587 59.445 -0.858 RESID 216 (Y): CB 40.891 40.891 38.703 2.188 RESID 216 (Y): H 8.331 8.331 7.852 0.479 RESID 217 (G): N 116.089 116.089 116.639 -0.550 RESID 217 (G): C 173.560 173.560 173.767 -0.207 RESID 217 (G): CA 45.318 45.318 45.245 0.073 RESID 217 (G): H 7.695 7.695 8.722 -1.027 RESID 218 (N): N 120.167 120.167 122.087 -1.920 RESID 218 (N): HA 4.666 4.666 4.785 -0.119 RESID 218 (N): C 175.343 175.343 175.884 -0.541 RESID 218 (N): CA 53.615 53.615 52.477 1.139 RESID 218 (N): CB 38.546 38.546 38.426 0.120 RESID 218 (N): H 8.237 8.237 8.476 -0.239 RESID 219 (G): N 109.322 109.322 107.577 1.745 RESID 219 (G): C 172.842 172.842 173.320 -0.478 RESID 219 (G): CA 44.718 44.718 44.873 -0.155 RESID 219 (G): H 8.027 8.027 8.393 -0.366 RESID 220 (D): N 123.006 123.006 124.994 -1.988 RESID 220 (D): H 8.273 8.273 8.262 0.011 RESID 221 (P): C 177.138 177.138 177.896 -0.758 RESID 221 (P): CA 57.063 57.063 62.636 -5.573 RESID 221 (P): CB 31.696 31.696 33.128 -1.432 RESID 222 (Q): N 116.718 116.718 119.772 -3.054 RESID 222 (Q): HA 4.336 4.336 4.268 0.068 RESID 222 (Q): C 176.321 176.321 177.010 -0.689 RESID 222 (Q): CA 57.143 57.143 58.423 -1.280 RESID 222 (Q): CB 29.497 29.497 28.753 0.744 RESID 222 (Q): H 8.240 8.240 8.767 -0.527 RESID 223 (N): N 118.368 118.368 115.674 2.694 RESID 223 (N): HA 4.916 4.916 4.736 0.180 RESID 223 (N): C 173.271 173.271 174.267 -0.996 RESID 223 (N): CA 52.596 52.596 53.338 -0.742 RESID 223 (N): CB 39.215 39.215 39.259 -0.044 RESID 223 (N): H 7.946 7.946 8.085 -0.139 RESID 224 (F): N 118.429 118.429 119.150 -0.721 RESID 224 (F): HA 4.451 4.451 4.180 0.271 RESID 224 (F): C 172.897 172.897 173.723 -0.826 RESID 224 (F): CA 58.409 58.409 57.742 0.667 RESID 224 (F): CB 39.701 39.701 38.234 1.467 RESID 224 (F): H 6.992 6.992 7.912 -0.920 RESID 225 (K): N 121.714 121.714 125.362 -3.648 RESID 225 (K): HA 4.430 4.430 3.824 0.606 RESID 225 (K): C 174.664 174.664 174.966 -0.302 RESID 225 (K): CA 54.312 54.312 53.960 0.352 RESID 225 (K): CB 34.727 34.727 35.388 -0.661 RESID 225 (K): H 7.709 7.709 8.000 -0.291 RESID 226 (L): N 119.026 119.026 121.191 -2.165 RESID 226 (L): HA 4.140 4.140 3.994 0.146 RESID 226 (L): C 177.495 177.495 176.967 0.528 RESID 226 (L): CA 55.599 55.599 54.972 0.627 RESID 226 (L): CB 41.281 41.281 42.036 -0.755 RESID 226 (L): H 8.015 8.015 8.073 -0.058 RESID 227 (S): N 120.320 120.320 116.886 3.434 RESID 227 (S): HA 4.600 4.600 4.505 0.095 RESID 227 (S): C 175.492 175.492 175.508 -0.016 RESID 227 (S): CA 57.239 57.239 57.401 -0.162 RESID 227 (S): CB 66.278 66.278 64.775 1.503 RESID 227 (S): H 9.654 9.654 8.304 1.350 RESID 228 (Q): N 127.511 127.511 125.395 2.116 RESID 228 (Q): HA 4.694 4.694 3.983 0.711 RESID 228 (Q): H 8.248 8.248 8.855 -0.607 RESID 229 (D): N 124.358 124.358 118.921 5.437 RESID 229 (D): HA 4.374 4.374 4.385 -0.011 RESID 229 (D): C 178.793 178.793 178.517 0.276 RESID 229 (D): CA 58.142 58.142 57.442 0.700 RESID 229 (D): CB 43.242 43.242 40.522 2.720 RESID 229 (D): H 8.138 8.138 8.533 -0.395 RESID 230 (D): N 119.694 119.694 119.985 -0.291 RESID 230 (D): HA 4.422 4.422 4.542 -0.120 RESID 230 (D): C 177.736 177.736 178.427 -0.691 RESID 230 (D): CA 57.922 57.922 57.135 0.788 RESID 230 (D): CB 43.236 43.236 40.987 2.249 RESID 230 (D): H 7.393 7.393 7.444 -0.051 RESID 231 (I): N 120.364 120.364 119.910 0.454 RESID 231 (I): HA 3.665 3.665 3.817 -0.152 RESID 231 (I): C 177.631 177.631 177.850 -0.219 RESID 231 (I): CA 65.499 65.499 65.421 0.078 RESID 231 (I): CB 38.513 38.513 38.087 0.426 RESID 231 (I): H 8.115 8.115 8.031 0.084 RESID 232 (K): N 119.156 119.156 120.021 -0.865 RESID 232 (K): HA 4.114 4.114 4.010 0.104 RESID 232 (K): C 180.574 180.574 179.076 1.498 RESID 232 (K): CA 59.560 59.560 59.905 -0.345 RESID 232 (K): CB 31.797 31.797 31.687 0.110 RESID 232 (K): H 8.607 8.607 8.521 0.086 RESID 233 (G): N 106.425 106.425 108.027 -1.602 RESID 233 (G): C 176.098 176.098 175.769 0.329 RESID 233 (G): CA 47.637 47.637 46.745 0.892 RESID 233 (G): H 8.075 8.075 7.667 0.408 RESID 234 (I): N 125.119 125.119 122.014 3.105 RESID 234 (I): C 178.231 178.231 177.383 0.848 RESID 234 (I): CA 61.593 61.593 63.303 -1.710 RESID 234 (I): CB 37.546 37.546 38.324 -0.778 RESID 234 (I): H 8.539 8.539 7.397 1.142 RESID 235 (Q): N 122.877 122.877 119.266 3.611 RESID 235 (Q): HA 4.357 4.357 4.126 0.231 RESID 235 (Q): C 180.105 180.105 178.545 1.560 RESID 235 (Q): CA 57.887 57.887 59.448 -1.561 RESID 235 (Q): CB 27.537 27.537 28.582 -1.045 RESID 235 (Q): H 8.296 8.296 8.546 -0.250 RESID 236 (K): N 123.678 123.678 118.136 5.542 RESID 236 (K): HA 4.082 4.082 4.375 -0.293 RESID 236 (K): C 178.169 178.169 177.433 0.736 RESID 236 (K): CA 59.376 59.376 58.378 0.998 RESID 236 (K): CB 31.978 31.978 31.855 0.123 RESID 236 (K): H 8.024 8.024 7.741 0.283 RESID 237 (L): N 116.873 116.873 119.553 -2.680 RESID 237 (L): HA 3.987 3.987 4.373 -0.386 RESID 237 (L): C 177.893 177.893 177.928 -0.035 RESID 237 (L): CA 57.439 57.439 56.941 0.498 RESID 237 (L): CB 43.613 43.613 43.097 0.516 RESID 237 (L): H 6.888 6.888 7.581 -0.693 RESID 238 (Y): N 112.237 112.237 117.274 -5.037 RESID 238 (Y): HA 4.651 4.651 4.496 0.155 RESID 238 (Y): C 176.082 176.082 177.238 -1.156 RESID 238 (Y): CA 59.636 59.636 60.358 -0.722 RESID 238 (Y): CB 41.398 41.398 39.439 1.959 RESID 238 (Y): H 7.445 7.445 8.952 -1.507 RESID 239 (G): N 110.906 110.906 106.398 4.508 RESID 239 (G): C 171.269 171.269 173.105 -1.836 RESID 239 (G): CA 43.886 43.886 44.878 -0.992 RESID 239 (G): H 8.443 8.443 7.958 0.485 RESID 240 (K): N 114.281 114.281 121.658 -7.377 RESID 240 (K): HA 4.738 4.738 4.672 0.066 RESID 240 (K): C 177.527 177.527 177.328 0.199 RESID 240 (K): CA 54.958 54.958 55.421 -0.463 RESID 240 (K): CB 34.275 34.275 34.438 -0.163 RESID 240 (K): H 7.873 7.873 8.433 -0.560 RESID 241 (R): N 123.758 123.758 125.483 -1.725 RESID 241 (R): HA 3.997 3.997 4.122 -0.125 RESID 241 (R): C 176.026 176.026 175.825 0.201 RESID 241 (R): CA 57.492 57.492 57.690 -0.198 RESID 241 (R): CB 30.371 30.371 30.404 -0.033 RESID 241 (R): H 7.742 7.742 8.933 -1.191 RESID 246 (K): HA 4.340 4.340 4.469 -0.129 RESID 246 (K): C 175.403 175.403 175.806 -0.403 RESID 246 (K): CA 56.509 56.509 55.869 0.640 RESID 246 (K): CB 32.858 32.858 34.098 -1.240 N HA C CA CB H RESID 3 (E): -1.216 -0.615 -1.365 0.183 -0.263 -0.483 RESID 4 (A): 0.245 0.195 -1.482 -0.075 0.548 -0.315 RESID 5 (G): 0.000 ----- -0.635 1.399 ----- -0.302 RESID 6 (G): 1.406 ----- 0.131 -0.138 ----- 0.496 RESID 7 (M): -0.885 0.177 0.058 0.310 -0.658 0.422 RESID 8 (S): 3.212 -0.495 -0.085 0.888 1.010 0.587 RESID 9 (E): 1.803 0.241 0.067 -0.188 0.015 0.011 RESID 10 (L): 2.170 ----- 0.662 -0.045 0.427 -0.151 RESID 11 (Q): 0.879 0.156 0.447 -0.311 -1.000 -0.080 RESID 12 (W): -0.592 0.034 0.666 0.152 -0.037 0.553 RESID 13 (E): 2.128 ----- 0.474 0.791 -0.355 -0.072 RESID 14 (Q): 1.445 0.294 1.187 0.438 -0.040 0.164 RESID 15 (A): 2.169 0.792 0.156 -0.598 0.868 0.918 RESID 16 (Q): 0.726 -0.193 -0.386 1.940 0.211 0.709 RESID 17 (D): -0.330 0.153 -1.190 0.065 1.070 -0.165 RESID 18 (Y): 3.705 0.007 0.977 2.455 1.809 -0.157 RESID 19 (L): -0.011 0.440 2.721 0.510 -0.426 1.202 RESID 20 (K): 7.668 -0.029 0.291 0.686 0.216 1.410 RESID 21 (R): -0.227 -0.663 -0.397 1.150 -0.208 0.569 RESID 22 (F): -9.094 0.769 -0.637 -4.126 -0.029 0.172 RESID 23 (Y): 0.950 ----- -2.219 3.197 2.970 0.249 RESID 24 (L): -2.620 0.225 0.789 -1.451 -3.900 -0.612 RESID 25 (Y): 1.373 -0.527 0.076 1.008 -0.839 -0.356 RESID 26 (D): 1.030 -0.588 -0.344 -1.637 0.695 -0.578 RESID 27 (S): ----- ----- -1.209 -0.850 -0.173 ----- RESID 28 (E): 1.218 0.316 -0.058 -2.137 0.017 -0.661 RESID 29 (T): 7.316 0.002 -0.289 0.301 0.440 -0.390 RESID 30 (K): ----- 0.196 ----- ----- ----- 0.458 RESID 31 (N): ----- -0.310 ----- ----- -1.844 ----- RESID 32 (A): 3.499 0.060 -0.585 -1.097 -0.340 -0.276 RESID 33 (N): 1.507 0.054 -1.339 -0.898 0.112 -0.098 RESID 34 (S): 0.329 0.297 -0.586 -1.196 1.261 -0.363 RESID 35 (L): 2.094 -0.475 -0.123 0.217 -1.223 0.640 RESID 36 (E): 0.712 -0.050 -0.652 0.279 0.181 0.414 RESID 37 (A): -1.447 0.024 1.838 0.303 -0.236 0.318 RESID 38 (K): 1.063 0.245 -0.925 -1.076 -0.289 -0.059 RESID 39 (L): 1.421 -0.031 -0.043 0.146 -0.805 0.554 RESID 40 (K): -0.511 0.740 0.999 -0.105 -0.506 0.605 RESID 41 (E): 2.639 -0.020 -0.055 0.719 0.907 0.047 RESID 42 (M): 3.381 -0.396 -0.470 1.900 -1.934 0.084 RESID 43 (Q): 1.470 -0.314 -1.393 1.142 -1.134 0.979 RESID 44 (K): -0.019 -0.194 1.235 1.138 0.328 0.903 RESID 45 (F): 3.080 -0.386 0.996 2.065 0.550 0.871 RESID 46 (F): -2.878 0.040 -2.123 0.048 -1.134 -0.031 RESID 47 (G): 3.209 ----- 0.576 1.711 ----- -0.609 RESID 48 (L): 2.536 0.270 -2.043 -1.882 0.462 1.092 RESID 49 (P): ----- -0.158 -0.079 -0.323 -0.935 ----- RESID 50 (I): 9.555 0.079 1.170 -1.124 -0.614 0.601 RESID 51 (T): -1.725 0.062 1.403 0.131 0.936 0.185 RESID 52 (G): 2.417 ----- -3.898 0.960 ----- 1.012 RESID 53 (M): -2.685 -0.537 0.033 -1.397 0.828 0.428 RESID 54 (L): 0.104 -0.680 0.262 -0.736 -0.973 -0.407 RESID 55 (N): -2.439 0.040 0.490 -2.049 1.344 -1.762 RESID 56 (S): 6.370 0.297 -0.166 -2.127 0.303 0.170 RESID 57 (R): -0.321 -0.039 0.618 0.041 -0.568 -0.892 RESID 58 (V): -0.756 -0.216 -0.350 0.705 0.581 -0.378 RESID 59 (I): 1.884 -0.169 -0.745 0.670 -0.076 -0.559 RESID 60 (E): -0.768 -0.145 0.956 -0.507 -0.163 0.429 RESID 61 (I): 3.847 -0.395 2.662 0.398 -0.996 -0.183 RESID 62 (M): 5.070 -0.864 -1.552 2.434 -0.873 0.478 RESID 63 (Q): 1.234 0.001 0.019 -0.399 -0.238 0.115 RESID 64 (K): -0.775 0.041 -0.284 1.008 -1.121 -0.360 RESID 65 (P): ----- -2.168 -0.406 -0.216 -0.634 ----- RESID 66 (R): -6.733 -0.108 0.227 -2.275 3.397 -0.630 RESID 67 (C): 6.405 -0.282 0.794 3.160 -1.467 0.094 RESID 68 (G): 6.187 ----- -1.628 1.835 ----- 0.683 RESID 69 (V): 6.202 -0.432 -0.968 2.856 0.237 1.601 RESID 70 (P): ----- 0.372 -1.308 0.802 -0.120 ----- RESID 71 (D): 0.452 -0.415 -0.535 1.761 -2.800 -0.192 RESID 72 (V): -1.889 -0.119 -0.206 -1.472 -0.895 -1.061 RESID 73 (A): -3.504 -0.390 1.584 0.364 -0.945 -0.208 RESID 74 (E): 1.968 -0.325 1.500 0.357 -1.575 -0.211 RESID 75 (Y): 1.724 0.214 0.519 -0.598 -0.270 -0.378 RESID 76 (S): 1.277 -0.299 -0.790 -0.031 0.977 -0.619 RESID 77 (L): 2.027 0.736 1.407 -1.593 0.655 -0.161 RESID 78 (F): 5.297 0.656 0.266 -1.366 3.072 -0.110 RESID 79 (P): ----- 0.106 0.263 1.485 -0.910 ----- RESID 80 (N): -0.970 -0.219 -0.226 0.028 0.676 -0.415 RESID 81 (S): ----- 0.322 ----- -1.582 0.375 ----- RESID 82 (P): ----- 0.158 -1.728 -0.941 -0.842 ----- RESID 83 (K): -4.386 -0.119 -1.726 -1.307 1.080 -0.181 RESID 84 (W): 2.358 -0.519 -0.505 -1.243 0.350 -0.404 RESID 85 (T): -3.484 0.170 -0.457 0.103 -0.484 0.068 RESID 86 (S): -1.795 0.154 -1.192 -2.186 0.378 -0.568 RESID 87 (K): 0.809 -0.161 ----- 1.031 -0.846 -0.093 RESID 88 (V): 0.161 0.214 1.211 -0.302 -1.831 0.177 RESID 89 (V): 4.777 0.252 0.859 0.666 0.939 0.254 RESID 90 (T): 0.685 0.297 0.685 -0.632 0.032 1.086 RESID 91 (Y): 1.850 0.044 -1.539 -0.634 0.951 0.223 RESID 92 (R): 0.444 0.058 -0.450 0.098 0.042 -0.571 RESID 93 (I): 0.746 0.166 -0.756 0.907 0.397 0.058 RESID 94 (V): -1.547 -0.197 -0.787 0.391 0.642 0.887 RESID 95 (S): 0.137 -0.046 -2.152 -0.132 0.261 -0.151 RESID 96 (Y): -3.525 -0.408 0.239 2.397 1.397 -0.011 RESID 97 (T): ----- ----- ----- -2.647 -2.048 ----- RESID 98 (R): 4.437 0.234 1.518 -0.861 -0.051 0.507 RESID 99 (D): 3.054 -0.239 0.387 1.609 0.700 0.554 RESID 100 (L): -2.723 0.273 -0.856 -0.944 2.243 -0.238 RESID 102 (H): ----- 0.003 0.106 -0.489 -1.702 ----- RESID 103 (I): -3.156 0.366 0.099 -1.005 -0.196 0.008 RESID 104 (T): 2.067 0.072 -0.559 -0.429 -0.747 -0.737 RESID 105 (V): 1.815 0.491 0.266 0.681 -0.264 -0.607 RESID 106 (D): 0.497 -0.198 1.355 1.065 -0.598 0.820 RESID 107 (R): 2.028 0.071 1.035 0.470 0.430 0.338 RESID 108 (L): 0.521 0.104 -0.070 0.305 0.079 0.807 RESID 109 (V): 3.058 -0.351 -0.698 1.749 0.634 1.042 RESID 110 (S): -3.143 0.402 0.036 0.136 0.032 -0.236 RESID 111 (K): 0.386 0.039 -0.056 0.624 -0.033 0.116 RESID 112 (A): 3.359 -0.256 0.227 1.016 0.896 0.809 RESID 113 (L): -3.958 -0.323 1.747 -0.177 -1.392 -0.506 RESID 114 (N): -0.868 0.542 -0.062 0.216 0.631 0.112 RESID 115 (M): 3.141 0.060 0.025 0.341 -0.565 0.453 RESID 116 (W): -1.566 0.264 -0.224 0.470 1.574 -0.480 RESID 117 (G): -2.155 ----- -1.068 0.200 ----- 1.718 RESID 118 (K): -1.096 0.144 -0.158 -0.139 -0.517 0.187 RESID 119 (E): -3.058 0.387 2.336 -0.384 0.658 0.087 RESID 120 (I): -2.057 0.630 0.465 0.891 2.322 -0.056 RESID 121 (P): ----- 0.260 -2.226 -1.614 -2.384 ----- RESID 122 (L): 1.834 0.151 -2.562 -1.057 2.609 -0.844 RESID 123 (H): 5.447 -0.200 -0.546 -1.057 0.401 -0.481 RESID 124 (F): -1.298 0.532 0.674 -0.647 -0.940 -0.198 RESID 125 (R): 0.815 -0.161 -2.202 -0.544 -0.689 -0.212 RESID 126 (K): 4.855 -0.871 0.570 0.266 -0.070 -0.051 RESID 127 (V): 4.394 0.279 0.200 -1.461 1.100 0.793 RESID 128 (V): -0.439 0.269 0.174 0.684 0.567 0.497 RESID 129 (W): -1.462 -0.166 -1.904 -0.957 2.370 0.057 RESID 130 (G): -2.938 ----- -0.681 0.000 ----- -0.433 RESID 131 (T): 1.280 -0.312 -0.577 2.012 -1.057 0.143 RESID 132 (A): 5.869 0.056 -0.849 -1.415 1.507 -0.546 RESID 133 (D): 2.706 -0.172 0.364 1.003 -1.088 0.067 RESID 134 (I): 4.665 -0.271 -0.938 -0.195 -0.422 0.615 RESID 135 (M): 0.930 -0.282 0.537 1.256 -1.227 -0.966 RESID 136 (I): 1.216 0.683 -0.686 1.113 4.227 0.052 RESID 137 (G): -2.257 ----- -0.900 1.432 ----- 0.574 RESID 138 (F): 0.048 0.580 -0.556 -1.869 -0.556 -0.626 RESID 139 (A): -1.491 0.142 -0.616 -1.525 1.575 0.592 RESID 140 (R): -1.971 0.266 -2.116 -0.786 0.461 0.048 RESID 141 (G): 0.167 ----- 0.726 -0.989 ----- 0.035 RESID 142 (A): -0.206 -0.073 -0.695 1.175 -0.168 0.434 RESID 143 (H): 4.194 0.717 -2.073 -1.245 -2.296 0.850 RESID 144 (G): 5.106 ----- 0.863 1.446 ----- -2.328 RESID 145 (D): -1.271 -0.078 1.034 -0.836 -0.930 -0.409 RESID 146 (S): 10.541 -0.099 -1.398 0.333 -0.624 -0.030 RESID 147 (Y): 1.705 0.617 -3.288 -4.199 0.133 -0.934 RESID 148 (P): ----- 0.670 2.909 1.260 -1.103 ----- RESID 149 (F): 2.392 ----- 0.919 -0.954 0.026 0.558 RESID 150 (D): -0.621 0.554 1.001 -1.231 2.595 -0.318 RESID 151 (G): 1.500 ----- -1.859 -0.262 ----- 0.689 RESID 152 (P): ----- -0.092 1.628 0.569 -0.629 ----- RESID 153 (G): 5.635 ----- 0.992 -0.809 ----- 3.338 RESID 154 (N): -1.093 -0.249 -0.733 2.078 -1.628 0.759 RESID 155 (T): 6.400 1.534 3.723 -0.696 2.603 1.070 RESID 156 (L): -2.390 0.421 -0.305 -0.748 1.781 0.097 RESID 157 (A): 0.094 0.573 0.703 -0.543 1.754 -0.073 RESID 158 (H): -6.397 -0.271 -2.286 1.976 -1.615 0.847 RESID 159 (A): -7.946 0.627 -1.228 0.759 2.322 -2.166 RESID 160 (F): 0.539 -0.250 -0.400 2.382 0.858 0.118 RESID 161 (A): 1.071 -0.070 -0.836 1.050 -2.407 -0.332 RESID 162 (P): ----- -0.477 -1.979 2.060 2.318 ----- RESID 163 (G): -3.080 ----- -1.082 0.223 ----- -1.785 RESID 165 (G): -12.908 ----- 3.284 -0.378 ----- 1.570 RESID 166 (L): ----- -0.101 -0.663 0.098 0.986 ----- RESID 167 (G): -2.657 ----- 0.086 2.454 ----- 0.279 RESID 168 (G): 11.973 ----- -1.589 1.488 ----- -0.368 RESID 169 (D): 2.749 ----- 0.288 2.524 -2.981 0.628 RESID 170 (A): -1.869 0.427 -0.498 0.416 1.184 -0.224 RESID 171 (H): -0.781 0.865 -0.672 -2.587 1.852 0.921 RESID 172 (F): 0.051 0.138 -0.287 0.261 1.311 0.540 RESID 173 (D): 1.351 -0.964 0.615 1.434 -0.311 -0.611 RESID 174 (E): 5.467 ----- -0.845 -1.699 1.057 0.849 RESID 175 (D): -1.422 0.094 -0.181 0.543 -1.439 0.100 RESID 176 (E): -1.935 ----- -0.880 -2.235 -4.511 -1.353 RESID 177 (R): 3.402 0.172 0.172 -1.140 -1.214 -0.656 RESID 178 (W): 4.816 -0.280 0.050 0.657 -1.092 0.176 RESID 179 (T): -1.408 0.147 0.251 -2.696 0.426 0.681 RESID 180 (D): -2.983 -0.825 -2.224 -1.634 -0.374 -0.497 RESID 181 (G): 1.420 ----- -1.352 0.846 ----- -0.003 RESID 182 (S): 0.043 -0.066 -0.461 -0.131 -0.071 0.407 RESID 183 (S): 2.913 0.080 -1.460 0.905 2.349 -0.061 RESID 184 (L): 2.269 -0.164 -0.709 0.027 -0.649 0.035 RESID 185 (G): 3.194 ----- -1.525 0.594 ----- 0.385 RESID 186 (I): 1.466 -0.201 -0.700 -0.563 0.272 0.629 RESID 187 (N): 0.320 -0.539 -1.159 0.853 0.291 0.371 RESID 188 (F): 3.108 0.214 -2.159 -0.951 -0.068 0.929 RESID 189 (L): 0.452 -0.401 1.375 0.501 -1.571 0.047 RESID 190 (Y): ----- 0.213 -0.196 -0.489 2.620 ----- RESID 191 (A): -0.131 0.273 1.334 0.920 0.625 -0.866 RESID 192 (A): -0.306 -0.029 -1.009 -0.318 -2.043 0.904 RESID 193 (T): 3.293 -0.295 ----- 1.370 -0.934 0.280 RESID 194 (H): -1.084 0.033 -0.783 0.450 -1.828 0.164 RESID 195 (A): -0.881 0.112 ----- 0.990 0.033 0.200 RESID 196 (L): -2.795 0.019 -2.044 -1.229 -1.214 -0.278 RESID 197 (G): 2.415 ----- 3.402 0.937 ----- -0.654 RESID 198 (H): 2.405 0.292 1.528 0.937 -1.760 -0.277 RESID 199 (S): 4.225 0.046 -0.423 -3.061 0.288 0.162 RESID 200 (L): -1.324 ----- 0.300 0.543 0.420 0.029 RESID 201 (G): 1.377 ----- -1.045 -1.282 ----- 0.249 RESID 202 (M): -1.474 0.236 0.665 -1.845 0.088 0.872 RESID 203 (G): -0.844 ----- 0.541 -0.337 ----- -0.098 RESID 204 (H): -2.895 1.031 0.046 -1.208 -0.402 -0.045 RESID 205 (S): 0.536 0.135 -1.230 -2.675 -0.119 -1.179 RESID 206 (S): 1.754 -1.093 -0.403 4.570 -0.314 -0.364 RESID 207 (D): 3.707 0.167 -0.835 -2.256 -1.062 0.416 RESID 208 (P): ----- 0.237 1.987 -0.604 -0.378 ----- RESID 209 (N): 1.746 -0.077 1.285 1.151 0.104 0.269 RESID 210 (A): 2.479 -0.435 1.155 1.193 -1.566 0.910 RESID 211 (V): 7.202 0.496 2.962 0.043 -1.402 2.858 RESID 212 (M): -0.613 ----- 1.394 -0.594 -4.391 0.185 RESID 213 (Y): 4.769 1.213 3.243 0.029 0.536 0.471 RESID 214 (P): ----- -0.933 0.820 1.845 1.004 ----- RESID 215 (T): -10.727 0.002 0.039 -0.433 2.823 -1.246 RESID 216 (Y): -0.129 -0.145 0.409 -0.858 2.188 0.479 RESID 217 (G): -0.550 ----- -0.207 0.073 ----- -1.027 RESID 218 (N): -1.920 -0.119 -0.541 1.139 0.120 -0.239 RESID 219 (G): 1.745 ----- -0.478 -0.155 ----- -0.366 RESID 220 (D): -1.988 ----- ----- ----- ----- 0.011 RESID 221 (P): ----- ----- -0.758 -5.573 -1.432 ----- RESID 222 (Q): -3.054 0.068 -0.689 -1.280 0.744 -0.527 RESID 223 (N): 2.694 0.180 -0.996 -0.742 -0.044 -0.139 RESID 224 (F): -0.721 0.271 -0.826 0.667 1.467 -0.920 RESID 225 (K): -3.648 0.606 -0.302 0.352 -0.661 -0.291 RESID 226 (L): -2.165 0.146 0.528 0.627 -0.755 -0.058 RESID 227 (S): 3.434 0.095 -0.016 -0.162 1.503 1.350 RESID 228 (Q): 2.116 0.711 ----- ----- ----- -0.607 RESID 229 (D): 5.437 -0.011 0.276 0.700 2.720 -0.395 RESID 230 (D): -0.291 -0.120 -0.691 0.788 2.249 -0.051 RESID 231 (I): 0.454 -0.152 -0.219 0.078 0.426 0.084 RESID 232 (K): -0.865 0.104 1.498 -0.345 0.110 0.086 RESID 233 (G): -1.602 ----- 0.329 0.892 ----- 0.408 RESID 234 (I): 3.105 ----- 0.848 -1.710 -0.778 1.142 RESID 235 (Q): 3.611 0.231 1.560 -1.561 -1.045 -0.250 RESID 236 (K): 5.542 -0.293 0.736 0.998 0.123 0.283 RESID 237 (L): -2.680 -0.386 -0.035 0.498 0.516 -0.693 RESID 238 (Y): -5.037 0.155 -1.156 -0.722 1.959 -1.507 RESID 239 (G): 4.508 ----- -1.836 -0.992 ----- 0.485 RESID 240 (K): -7.377 0.066 0.199 -0.463 -0.163 -0.560 RESID 241 (R): -1.725 -0.125 0.201 -0.198 -0.033 -1.191 RESID 246 (K): ----- -0.129 -0.403 0.640 -1.240 ----- DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 217 Average Difference: -0.706 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 249 Average Difference: -0.029 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 230 Average Difference: 0.117 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 235 Average Difference: 0.005 +/- 1.336 ppm DATA CS_STAT_INFO CB RMS: 1.329 ppm Count: 211 Average Difference: -0.010 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.709 ppm Count: 218 Average Difference: -0.065 +/- 0.708 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.636 -0.329 RESID 2 (Q): C 176.492 176.492 175.363 1.129 RESID 2 (Q): CA 56.749 56.749 55.764 0.985 RESID 2 (Q): CB 28.654 28.654 30.970 -2.316 RESID 3 (E): N 121.668 121.668 121.327 0.341 RESID 3 (E): HA 3.789 3.789 4.492 -0.703 RESID 3 (E): C 176.278 176.278 177.822 -1.544 RESID 3 (E): CA 57.059 57.059 56.924 0.135 RESID 3 (E): CB 29.691 29.691 30.128 -0.437 RESID 3 (E): H 8.331 8.331 8.985 -0.654 RESID 4 (A): N 124.493 124.493 123.049 1.444 RESID 4 (A): HA 4.510 4.510 4.152 0.358 RESID 4 (A): C 178.428 178.428 179.560 -1.132 RESID 4 (A): CA 54.677 54.677 54.971 -0.294 RESID 4 (A): CB 18.709 18.709 18.134 0.575 RESID 4 (A): H 8.131 8.131 8.044 0.087 RESID 5 (G): N 108.204 108.204 106.296 1.908 RESID 5 (G): C 174.858 174.858 175.704 -0.846 RESID 5 (G): CA 47.661 47.661 45.750 1.911 RESID 5 (G): H 8.279 8.279 8.639 -0.360 RESID 6 (G): N 108.820 108.820 108.339 0.481 RESID 6 (G): C 174.189 174.189 174.335 -0.146 RESID 6 (G): CA 44.413 44.413 44.224 0.189 RESID 6 (G): H 8.246 8.246 7.875 0.371 RESID 7 (M): N 119.938 119.938 120.126 -0.188 RESID 7 (M): HA 4.659 4.659 4.883 -0.224 RESID 7 (M): C 176.191 176.191 175.526 0.665 RESID 7 (M): CA 54.799 54.799 54.242 0.557 RESID 7 (M): CB 33.046 33.046 34.007 -0.961 RESID 7 (M): H 8.005 8.005 7.987 0.018 RESID 8 (S): N 118.919 118.919 115.927 2.992 RESID 8 (S): HA 4.239 4.239 4.734 -0.495 RESID 8 (S): C 174.949 174.949 175.127 -0.178 RESID 8 (S): CA 58.160 58.160 56.994 1.166 RESID 8 (S): CB 65.440 65.440 65.618 -0.178 RESID 8 (S): H 8.731 8.731 8.476 0.255 RESID 9 (E): N 122.442 122.442 122.748 -0.306 RESID 9 (E): HA 4.321 4.321 4.176 0.145 RESID 9 (E): C 178.604 178.604 178.938 -0.334 RESID 9 (E): CA 59.467 59.467 59.383 0.084 RESID 9 (E): CB 29.176 29.176 29.499 -0.323 RESID 9 (E): H 8.901 8.901 8.896 0.005 RESID 10 (L): N 120.568 120.568 118.941 1.627 RESID 10 (L): C 179.307 179.307 179.279 0.028 RESID 10 (L): CA 57.480 57.480 58.475 -0.995 RESID 10 (L): CB 41.575 41.575 41.908 -0.334 RESID 10 (L): H 8.020 8.020 8.309 -0.289 RESID 11 (Q): N 119.930 119.930 118.505 1.425 RESID 11 (Q): HA 4.134 4.134 4.071 0.063 RESID 11 (Q): C 178.330 178.330 178.460 -0.130 RESID 11 (Q): CA 58.818 58.818 59.736 -0.918 RESID 11 (Q): CB 27.864 27.864 28.657 -0.793 RESID 11 (Q): H 7.811 7.811 7.711 0.100 RESID 12 (W): N 121.031 121.031 120.879 0.152 RESID 12 (W): HA 4.414 4.414 4.396 0.018 RESID 12 (W): C 178.874 178.874 178.177 0.697 RESID 12 (W): CA 60.507 60.507 60.319 0.188 RESID 12 (W): CB 29.387 29.387 29.863 -0.476 RESID 12 (W): H 8.205 8.205 8.334 -0.129 RESID 13 (E): N 121.877 121.877 119.662 2.215 RESID 13 (E): C 179.425 179.425 178.780 0.645 RESID 13 (E): CA 60.037 60.037 59.516 0.521 RESID 13 (E): CB 28.922 28.922 29.702 -0.780 RESID 13 (E): H 8.434 8.434 8.514 -0.080 RESID 14 (Q): N 120.449 120.449 119.079 1.370 RESID 14 (Q): HA 4.238 4.238 3.852 0.386 RESID 14 (Q): C 179.210 179.210 178.315 0.895 RESID 14 (Q): CA 58.882 58.882 58.516 0.366 RESID 14 (Q): CB 27.750 27.750 28.602 -0.852 RESID 14 (Q): H 8.124 8.124 8.324 -0.200 RESID 15 (A): N 123.114 123.114 121.701 1.413 RESID 15 (A): HA 4.390 4.390 4.186 0.204 RESID 15 (A): C 179.352 179.352 179.208 0.144 RESID 15 (A): CA 54.965 54.965 55.214 -0.249 RESID 15 (A): CB 18.663 18.663 18.121 0.542 RESID 15 (A): H 8.344 8.344 7.841 0.503 RESID 16 (Q): N 117.718 117.718 117.553 0.165 RESID 16 (Q): HA 3.782 3.782 3.914 -0.132 RESID 16 (Q): C 177.719 177.719 177.806 -0.087 RESID 16 (Q): CA 60.281 60.281 58.692 1.589 RESID 16 (Q): CB 28.536 28.536 28.628 -0.092 RESID 16 (Q): H 8.500 8.500 7.490 1.010 RESID 17 (D): N 120.040 120.040 118.702 1.338 RESID 17 (D): HA 4.536 4.536 4.462 0.074 RESID 17 (D): C 177.630 177.630 178.741 -1.111 RESID 17 (D): CA 57.805 57.805 57.493 0.312 RESID 17 (D): CB 41.864 41.864 41.108 0.756 RESID 17 (D): H 7.871 7.871 7.622 0.249 RESID 18 (Y): N 122.465 122.465 120.687 1.778 RESID 18 (Y): HA 4.190 4.190 4.255 -0.065 RESID 18 (Y): C 178.439 178.439 177.733 0.706 RESID 18 (Y): CA 61.846 61.846 60.215 1.631 RESID 18 (Y): CB 39.940 39.940 37.830 2.111 RESID 18 (Y): H 8.244 8.244 8.398 -0.154 RESID 19 (L): N 117.635 117.635 118.390 -0.755 RESID 19 (L): HA 4.132 4.132 3.920 0.212 RESID 19 (L): C 180.940 180.940 178.099 2.841 RESID 19 (L): CA 57.505 57.505 57.251 0.254 RESID 19 (L): CB 40.598 40.598 41.503 -0.905 RESID 19 (L): H 8.713 8.713 7.872 0.841 RESID 20 (K): N 124.594 124.594 117.516 7.078 RESID 20 (K): HA 4.084 4.084 4.512 -0.428 RESID 20 (K): C 178.387 178.387 177.485 0.902 RESID 20 (K): CA 59.805 59.805 58.083 1.722 RESID 20 (K): CB 32.456 32.456 32.307 0.149 RESID 20 (K): H 8.815 8.815 7.863 0.952 RESID 21 (R): N 117.535 117.535 117.554 -0.019 RESID 21 (R): HA 3.719 3.719 4.201 -0.482 RESID 21 (R): C 178.498 178.498 177.622 0.876 RESID 21 (R): CA 59.244 59.244 57.809 1.435 RESID 21 (R): CB 29.441 29.441 30.162 -0.721 RESID 21 (R): H 7.810 7.810 7.665 0.145 RESID 22 (F): N 112.113 112.113 118.517 -6.404 RESID 22 (F): HA 4.911 4.911 4.180 0.731 RESID 22 (F): C 174.875 174.875 175.612 -0.737 RESID 22 (F): CA 57.475 57.475 61.096 -3.622 RESID 22 (F): CB 39.169 39.169 39.428 -0.259 RESID 22 (F): H 8.010 8.010 7.925 0.085 RESID 23 (Y): N 116.187 116.187 116.438 -0.251 RESID 23 (Y): C 173.455 173.455 176.322 -2.867 RESID 23 (Y): CA 58.427 58.427 59.702 -1.275 RESID 23 (Y): CB 39.529 39.529 39.843 -0.314 RESID 23 (Y): H 7.680 7.680 7.362 0.318 RESID 24 (L): N 115.570 115.570 113.580 1.990 RESID 24 (L): HA 4.150 4.150 4.454 -0.304 RESID 24 (L): C 176.661 176.661 174.679 1.982 RESID 24 (L): CA 56.152 56.152 55.822 0.330 RESID 24 (L): CB 36.863 36.863 44.675 -7.812 RESID 24 (L): H 7.238 7.238 7.573 -0.335 RESID 25 (Y): N 119.901 119.901 118.913 0.988 RESID 25 (Y): HA 4.359 4.359 4.750 -0.391 RESID 25 (Y): C 173.784 173.784 173.603 0.181 RESID 25 (Y): CA 58.247 58.247 57.222 1.025 RESID 25 (Y): CB 39.079 39.079 40.248 -1.169 RESID 25 (Y): H 7.845 7.845 7.964 -0.119 RESID 26 (D): N 129.338 129.338 127.489 1.849 RESID 26 (D): HA 4.451 4.451 4.842 -0.391 RESID 26 (D): C 175.282 175.282 175.246 0.036 RESID 26 (D): CA 52.433 52.433 53.606 -1.173 RESID 26 (D): CB 41.249 41.249 40.732 0.517 RESID 26 (D): H 8.108 8.108 8.714 -0.606 RESID 27 (S): C 175.204 175.204 175.964 -0.760 RESID 27 (S): CA 59.424 59.424 60.165 -0.741 RESID 27 (S): CB 63.535 63.535 63.389 0.146 RESID 28 (E): N 122.058 122.058 119.988 2.070 RESID 28 (E): HA 4.325 4.325 4.166 0.159 RESID 28 (E): C 177.073 177.073 177.035 0.038 RESID 28 (E): CA 57.212 57.212 58.463 -1.251 RESID 28 (E): CB 29.570 29.570 28.435 1.135 RESID 28 (E): H 8.255 8.255 8.621 -0.366 RESID 29 (T): N 114.161 114.161 114.497 -0.336 RESID 29 (T): HA 4.260 4.260 4.187 0.073 RESID 29 (T): C 174.591 174.591 173.964 0.627 RESID 29 (T): CA 61.976 61.976 63.173 -1.197 RESID 29 (T): CB 69.385 69.385 68.920 0.465 RESID 29 (T): H 7.498 7.498 7.767 -0.269 RESID 30 (K): HA 4.218 4.218 4.022 0.196 RESID 30 (K): H 8.218 8.218 7.517 0.701 RESID 31 (N): HA 4.424 4.424 4.712 -0.288 RESID 31 (N): CB 39.133 39.133 40.876 -1.743 RESID 32 (A): N 126.484 126.484 122.971 3.513 RESID 32 (A): HA 4.296 4.296 4.304 -0.008 RESID 32 (A): C 178.012 178.012 178.671 -0.659 RESID 32 (A): CA 53.760 53.760 54.946 -1.186 RESID 32 (A): CB 18.770 18.770 19.110 -0.340 RESID 32 (A): H 8.411 8.411 8.655 -0.244 RESID 33 (N): N 116.885 116.885 116.156 0.729 RESID 33 (N): HA 4.698 4.698 4.708 -0.010 RESID 33 (N): C 176.240 176.240 176.967 -0.727 RESID 33 (N): CA 54.187 54.187 55.208 -1.021 RESID 33 (N): CB 38.585 38.585 38.199 0.386 RESID 33 (N): H 8.309 8.309 8.542 -0.233 RESID 34 (S): N 116.836 116.836 115.820 1.016 RESID 34 (S): HA 4.544 4.544 4.230 0.314 RESID 34 (S): C 175.253 175.253 176.028 -0.775 RESID 34 (S): CA 59.583 59.583 61.203 -1.619 RESID 34 (S): CB 63.919 63.919 62.490 1.429 RESID 34 (S): H 8.115 8.115 8.495 -0.380 RESID 35 (L): N 125.355 125.355 122.733 2.622 RESID 35 (L): HA 3.576 3.576 3.994 -0.418 RESID 35 (L): C 177.973 177.973 177.839 0.134 RESID 35 (L): CA 58.497 58.497 58.585 -0.088 RESID 35 (L): CB 40.692 40.692 41.869 -1.177 RESID 35 (L): H 8.312 8.312 7.599 0.713 RESID 36 (E): N 119.201 119.201 118.859 0.342 RESID 36 (E): HA 3.914 3.914 3.929 -0.015 RESID 36 (E): C 178.141 178.141 178.853 -0.712 RESID 36 (E): CA 59.659 59.659 59.417 0.242 RESID 36 (E): CB 29.313 29.313 29.158 0.155 RESID 36 (E): H 8.225 8.225 7.873 0.352 RESID 37 (A): N 120.746 120.746 122.959 -2.213 RESID 37 (A): HA 4.079 4.079 3.875 0.204 RESID 37 (A): C 181.485 181.485 179.327 2.158 RESID 37 (A): CA 55.459 55.459 55.362 0.097 RESID 37 (A): CB 18.167 18.167 18.143 0.024 RESID 37 (A): H 7.917 7.917 7.603 0.314 RESID 38 (K): N 119.326 119.326 118.997 0.329 RESID 38 (K): HA 4.331 4.331 4.054 0.277 RESID 38 (K): C 177.946 177.946 178.929 -0.983 RESID 38 (K): CA 57.704 57.704 59.199 -1.495 RESID 38 (K): CB 31.800 31.800 32.475 -0.675 RESID 38 (K): H 8.216 8.216 8.116 0.100 RESID 39 (L): N 122.736 122.736 119.427 3.309 RESID 39 (L): HA 3.941 3.941 4.020 -0.079 RESID 39 (L): C 178.819 178.819 178.817 0.002 RESID 39 (L): CA 58.081 58.081 58.555 -0.474 RESID 39 (L): CB 40.628 40.628 41.075 -0.447 RESID 39 (L): H 8.666 8.666 8.518 0.148 RESID 40 (K): N 118.411 118.411 119.720 -1.309 RESID 40 (K): HA 4.638 4.638 4.307 0.331 RESID 40 (K): C 179.329 179.329 178.945 0.384 RESID 40 (K): CA 60.133 60.133 59.793 0.340 RESID 40 (K): CB 31.785 31.785 32.148 -0.363 RESID 40 (K): H 8.227 8.227 7.945 0.282 RESID 41 (E): N 121.329 121.329 118.722 2.607 RESID 41 (E): HA 4.093 4.093 4.152 -0.059 RESID 41 (E): C 178.989 178.989 179.115 -0.126 RESID 41 (E): CA 59.760 59.760 58.935 0.825 RESID 41 (E): CB 29.836 29.836 29.131 0.705 RESID 41 (E): H 7.718 7.718 7.683 0.035 RESID 42 (M): N 123.817 123.817 121.306 2.511 RESID 42 (M): HA 4.107 4.107 4.513 -0.406 RESID 42 (M): C 177.719 177.719 178.442 -0.723 RESID 42 (M): CA 59.912 59.912 58.452 1.460 RESID 42 (M): CB 30.506 30.506 32.773 -2.267 RESID 42 (M): H 7.657 7.657 8.122 -0.465 RESID 43 (Q): N 119.998 119.998 118.848 1.150 RESID 43 (Q): HA 3.805 3.805 3.990 -0.185 RESID 43 (Q): C 177.604 177.604 178.696 -1.092 RESID 43 (Q): CA 59.965 59.965 59.335 0.630 RESID 43 (Q): CB 26.555 26.555 28.467 -1.912 RESID 43 (Q): H 8.910 8.910 8.699 0.211 RESID 44 (K): N 119.165 119.165 118.637 0.528 RESID 44 (K): HA 4.055 4.055 4.192 -0.137 RESID 44 (K): C 179.991 179.991 178.366 1.625 RESID 44 (K): CA 59.561 59.561 58.379 1.182 RESID 44 (K): CB 32.298 32.298 32.217 0.081 RESID 44 (K): H 8.507 8.507 7.782 0.725 RESID 45 (F): N 123.602 123.602 119.812 3.790 RESID 45 (F): HA 3.901 3.901 4.336 -0.435 RESID 45 (F): C 177.606 177.606 177.189 0.417 RESID 45 (F): CA 63.034 63.034 60.855 2.179 RESID 45 (F): CB 39.866 39.866 39.260 0.606 RESID 45 (F): H 8.445 8.445 7.572 0.873 RESID 46 (F): N 112.715 112.715 116.663 -3.948 RESID 46 (F): HA 4.597 4.597 4.434 0.163 RESID 46 (F): C 175.285 175.285 177.212 -1.927 RESID 46 (F): CA 60.675 60.675 60.355 0.320 RESID 46 (F): CB 39.459 39.459 40.192 -0.733 RESID 46 (F): H 8.272 8.272 7.931 0.341 RESID 47 (G): N 110.438 110.438 107.027 3.411 RESID 47 (G): C 174.935 174.935 174.432 0.503 RESID 47 (G): CA 47.011 47.011 45.237 1.774 RESID 47 (G): H 7.926 7.926 8.248 -0.322 RESID 48 (L): N 121.830 121.830 119.464 2.366 RESID 48 (L): HA 4.924 4.924 4.662 0.262 RESID 48 (L): C 174.009 174.009 176.116 -2.107 RESID 48 (L): CA 51.835 51.835 53.754 -1.919 RESID 48 (L): CB 41.463 41.463 40.892 0.571 RESID 48 (L): H 8.762 8.762 7.629 1.133 RESID 49 (P): HA 4.238 4.238 4.375 -0.137 RESID 49 (P): C 176.874 176.874 176.911 -0.037 RESID 49 (P): CA 63.518 63.518 63.924 -0.406 RESID 49 (P): CB 31.079 31.079 31.861 -0.782 RESID 50 (I): N 126.859 126.859 117.952 8.907 RESID 50 (I): HA 4.101 4.101 4.017 0.084 RESID 50 (I): C 176.540 176.540 175.464 1.076 RESID 50 (I): CA 60.956 60.956 62.027 -1.071 RESID 50 (I): CB 36.393 36.393 37.197 -0.804 RESID 50 (I): H 8.548 8.548 7.798 0.750 RESID 51 (T): N 116.443 116.443 122.665 -6.222 RESID 51 (T): HA 4.584 4.584 4.546 0.038 RESID 51 (T): C 176.672 176.672 175.345 1.327 RESID 51 (T): CA 60.979 60.979 60.361 0.618 RESID 51 (T): CB 71.505 71.505 70.508 0.997 RESID 51 (T): H 8.001 8.001 7.750 0.251 RESID 52 (G): N 112.719 112.719 114.288 -1.569 RESID 52 (G): C 170.609 170.609 173.803 -3.194 RESID 52 (G): CA 46.746 46.746 45.932 0.814 RESID 52 (G): H 9.499 9.499 9.116 0.383 RESID 53 (M): N 116.621 116.621 117.601 -0.980 RESID 53 (M): HA 4.023 4.023 4.605 -0.582 RESID 53 (M): C 174.695 174.695 174.419 0.276 RESID 53 (M): CA 53.460 53.460 53.902 -0.442 RESID 53 (M): CB 35.408 35.408 36.145 -0.737 RESID 53 (M): H 7.993 7.993 7.359 0.634 RESID 54 (L): N 122.679 122.679 121.500 1.179 RESID 54 (L): HA 3.751 3.751 4.542 -0.791 RESID 54 (L): C 174.784 174.784 174.448 0.336 RESID 54 (L): CA 55.301 55.301 55.975 -0.674 RESID 54 (L): CB 42.010 42.010 42.647 -0.637 RESID 54 (L): H 7.940 7.940 8.504 -0.564 RESID 55 (N): N 115.797 115.797 119.535 -3.738 RESID 55 (N): HA 4.749 4.749 4.664 0.085 RESID 55 (N): C 175.459 175.459 174.815 0.644 RESID 55 (N): CA 51.843 51.843 53.400 -1.557 RESID 55 (N): CB 40.357 40.357 38.361 1.996 RESID 55 (N): H 6.543 6.543 8.539 -1.996 RESID 56 (S): N 121.507 121.507 116.219 5.288 RESID 56 (S): HA 4.638 4.638 4.293 0.345 RESID 56 (S): C 175.727 175.727 175.676 0.051 RESID 56 (S): CA 57.932 57.932 59.665 -1.733 RESID 56 (S): CB 63.786 63.786 63.404 0.382 RESID 56 (S): H 8.213 8.213 8.002 0.211 RESID 57 (R): N 122.951 122.951 122.925 0.026 RESID 57 (R): HA 4.201 4.201 4.516 -0.315 RESID 57 (R): C 178.560 178.560 177.896 0.664 RESID 57 (R): CA 58.432 58.432 58.348 0.084 RESID 57 (R): CB 29.105 29.105 29.999 -0.894 RESID 57 (R): H 7.895 7.895 8.662 -0.767 RESID 58 (V): N 118.778 118.778 120.220 -1.442 RESID 58 (V): HA 3.331 3.331 3.485 -0.153 RESID 58 (V): C 177.370 177.370 177.689 -0.319 RESID 58 (V): CA 66.382 66.382 66.124 0.258 RESID 58 (V): CB 32.209 32.209 31.473 0.736 RESID 58 (V): H 7.583 7.583 8.083 -0.500 RESID 59 (I): N 119.159 119.159 117.321 1.838 RESID 59 (I): HA 3.413 3.413 3.626 -0.213 RESID 59 (I): C 177.067 177.067 177.777 -0.710 RESID 59 (I): CA 63.633 63.633 63.011 0.622 RESID 59 (I): CB 36.696 36.696 36.832 -0.136 RESID 59 (I): H 7.323 7.323 7.928 -0.605 RESID 60 (E): N 119.367 119.367 120.081 -0.714 RESID 60 (E): HA 3.738 3.738 3.905 -0.167 RESID 60 (E): C 179.978 179.978 179.132 0.846 RESID 60 (E): CA 59.258 59.258 59.888 -0.630 RESID 60 (E): CB 29.388 29.388 29.634 -0.246 RESID 60 (E): H 7.879 7.879 7.396 0.483 RESID 61 (I): N 118.816 118.816 115.591 3.225 RESID 61 (I): HA 3.439 3.439 3.838 -0.399 RESID 61 (I): C 179.033 179.033 176.395 2.638 RESID 61 (I): CA 64.838 64.838 64.222 0.616 RESID 61 (I): CB 36.899 36.899 37.921 -1.022 RESID 61 (I): H 7.246 7.246 7.521 -0.275 RESID 62 (M): N 119.986 119.986 115.285 4.701 RESID 62 (M): HA 3.444 3.444 4.117 -0.673 RESID 62 (M): C 176.185 176.185 177.643 -1.458 RESID 62 (M): CA 59.014 59.014 57.089 1.925 RESID 62 (M): CB 31.250 31.250 32.028 -0.778 RESID 62 (M): H 7.835 7.835 7.308 0.527 RESID 63 (Q): N 116.163 116.163 115.859 0.304 RESID 63 (Q): HA 4.278 4.278 4.255 0.023 RESID 63 (Q): C 176.727 176.727 176.799 -0.072 RESID 63 (Q): CA 56.138 56.138 56.313 -0.175 RESID 63 (Q): CB 29.066 29.066 29.105 -0.039 RESID 63 (Q): H 7.454 7.454 7.319 0.135 RESID 64 (K): N 121.430 121.430 122.384 -0.954 RESID 64 (K): HA 4.543 4.543 4.506 0.037 RESID 64 (K): C 174.724 174.724 174.955 -0.231 RESID 64 (K): CA 55.517 55.517 54.412 1.105 RESID 64 (K): CB 31.597 31.597 32.704 -1.107 RESID 64 (K): H 7.483 7.483 7.675 -0.192 RESID 65 (P): HA 2.436 2.436 4.460 -2.024 RESID 65 (P): C 176.158 176.158 175.800 0.358 RESID 65 (P): CA 62.888 62.888 63.358 -0.470 RESID 65 (P): CB 31.833 31.833 32.711 -0.878 RESID 66 (R): N 112.697 112.697 119.994 -7.297 RESID 66 (R): HA 4.408 4.408 4.504 -0.096 RESID 66 (R): C 174.478 174.478 174.554 -0.076 RESID 66 (R): CA 54.636 54.636 57.093 -2.457 RESID 66 (R): CB 34.673 34.673 31.621 3.052 RESID 66 (R): H 8.146 8.146 8.741 -0.595 RESID 67 (C): N 121.740 121.740 117.181 4.559 RESID 67 (C): HA 4.440 4.440 4.716 -0.276 RESID 67 (C): C 175.659 175.659 175.565 0.094 RESID 67 (C): CA 59.195 59.195 56.293 2.902 RESID 67 (C): CB 30.206 30.206 31.194 -0.988 RESID 67 (C): H 7.757 7.757 7.779 -0.022 RESID 68 (G): N 116.217 116.217 111.239 4.978 RESID 68 (G): C 172.210 172.210 173.457 -1.247 RESID 68 (G): CA 46.559 46.559 44.985 1.574 RESID 68 (G): H 9.704 9.704 9.266 0.438 RESID 69 (V): N 126.372 126.372 120.578 5.794 RESID 69 (V): HA 3.831 3.831 4.369 -0.538 RESID 69 (V): C 173.538 173.538 173.760 -0.222 RESID 69 (V): CA 61.368 61.368 58.329 3.039 RESID 69 (V): CB 32.523 32.523 35.488 -2.965 RESID 69 (V): H 9.113 9.113 7.262 1.851 RESID 70 (P): HA 4.950 4.950 4.575 0.375 RESID 70 (P): C 175.019 175.019 176.152 -1.133 RESID 70 (P): CA 63.348 63.348 62.688 0.660 RESID 70 (P): CB 32.358 32.358 32.682 -0.324 RESID 71 (D): N 118.986 118.986 117.380 1.606 RESID 71 (D): HA 4.433 4.433 4.784 -0.351 RESID 71 (D): C 175.166 175.166 175.813 -0.647 RESID 71 (D): CA 55.368 55.368 53.543 1.825 RESID 71 (D): CB 39.864 39.864 42.061 -2.197 RESID 71 (D): H 8.054 8.054 8.198 -0.144 RESID 72 (V): N 112.953 112.953 117.877 -4.924 RESID 72 (V): HA 4.296 4.296 4.412 -0.116 RESID 72 (V): C 174.330 174.330 174.200 0.130 RESID 72 (V): CA 59.645 59.645 60.529 -0.884 RESID 72 (V): CB 33.872 33.872 33.934 -0.062 RESID 72 (V): H 6.430 6.430 7.373 -0.943 RESID 73 (A): N 125.869 125.869 128.138 -2.269 RESID 73 (A): HA 4.305 4.305 4.695 -0.390 RESID 73 (A): C 177.382 177.382 176.264 1.118 RESID 73 (A): CA 52.049 52.049 51.460 0.589 RESID 73 (A): CB 19.951 19.951 20.688 -0.737 RESID 73 (A): H 8.177 8.177 7.912 0.265 RESID 74 (E): N 120.724 120.724 118.613 2.111 RESID 74 (E): HA 4.103 4.103 4.562 -0.459 RESID 74 (E): C 176.246 176.246 174.872 1.374 RESID 74 (E): CA 56.792 56.792 56.030 0.762 RESID 74 (E): CB 29.785 29.785 31.328 -1.543 RESID 74 (E): H 8.381 8.381 8.590 -0.209 RESID 75 (Y): N 121.473 121.473 120.688 0.785 RESID 75 (Y): HA 4.445 4.445 4.158 0.287 RESID 75 (Y): C 175.633 175.633 173.952 1.681 RESID 75 (Y): CA 58.327 58.327 59.395 -1.068 RESID 75 (Y): CB 38.413 38.413 38.582 -0.169 RESID 75 (Y): H 8.065 8.065 8.712 -0.647 RESID 76 (S): N 117.860 117.860 114.378 3.482 RESID 76 (S): HA 3.886 3.886 3.915 -0.029 RESID 76 (S): C 173.859 173.859 173.479 0.380 RESID 76 (S): CA 58.250 58.250 57.954 0.296 RESID 76 (S): CB 64.117 64.117 62.968 1.149 RESID 76 (S): H 7.748 7.748 7.334 0.414 RESID 77 (L): N 123.789 123.789 124.393 -0.604 RESID 77 (L): HA 4.146 4.146 4.192 -0.046 RESID 77 (L): C 176.451 176.451 175.946 0.505 RESID 77 (L): CA 55.464 55.464 54.131 1.333 RESID 77 (L): CB 41.957 41.957 40.332 1.625 RESID 77 (L): H 7.979 7.979 8.210 -0.231 RESID 78 (F): N 119.275 119.275 122.536 -3.261 RESID 78 (F): HA 4.876 4.876 4.289 0.587 RESID 78 (F): C 173.844 173.844 175.503 -1.659 RESID 78 (F): CA 55.372 55.372 57.673 -2.301 RESID 78 (F): CB 39.164 39.164 38.321 0.843 RESID 78 (F): H 7.827 7.827 7.736 0.091 RESID 79 (P): HA 4.356 4.356 4.375 -0.019 RESID 79 (P): C 176.433 176.433 175.958 0.475 RESID 79 (P): CA 63.850 63.850 62.435 1.415 RESID 79 (P): CB 31.692 31.692 32.592 -0.900 RESID 80 (N): N 118.057 118.057 120.032 -1.975 RESID 80 (N): HA 4.647 4.647 4.538 0.109 RESID 80 (N): C 174.305 174.305 174.834 -0.529 RESID 80 (N): CA 52.860 52.860 53.758 -0.898 RESID 80 (N): CB 39.583 39.583 37.820 1.763 RESID 80 (N): H 8.068 8.068 8.527 -0.460 RESID 81 (S): HA 4.565 4.565 4.157 0.408 RESID 81 (S): CA 56.800 56.800 58.663 -1.863 RESID 81 (S): CB 63.128 63.128 63.632 -0.504 RESID 82 (P): HA 4.461 4.461 4.223 0.238 RESID 82 (P): C 174.589 174.589 176.070 -1.481 RESID 82 (P): CA 63.646 63.646 64.056 -0.410 RESID 82 (P): CB 31.254 31.254 32.034 -0.780 RESID 83 (K): N 114.578 114.578 117.935 -3.357 RESID 83 (K): HA 4.153 4.153 4.458 -0.305 RESID 83 (K): C 175.308 175.308 176.554 -1.246 RESID 83 (K): CA 54.407 54.407 54.952 -0.545 RESID 83 (K): CB 34.418 34.418 33.309 1.109 RESID 83 (K): H 7.356 7.356 7.413 -0.057 RESID 84 (W): N 122.455 122.455 123.440 -0.985 RESID 84 (W): HA 4.020 4.020 4.556 -0.536 RESID 84 (W): C 177.636 177.636 177.565 0.071 RESID 84 (W): CA 57.471 57.471 58.900 -1.429 RESID 84 (W): CB 30.318 30.318 29.709 0.609 RESID 84 (W): H 8.050 8.050 8.531 -0.481 RESID 85 (T): N 113.501 113.501 115.158 -1.657 RESID 85 (T): HA 4.573 4.573 4.438 0.135 RESID 85 (T): C 174.757 174.757 175.437 -0.680 RESID 85 (T): CA 62.130 62.130 61.998 0.132 RESID 85 (T): CB 69.107 69.107 69.612 -0.505 RESID 85 (T): H 8.861 8.861 8.645 0.216 RESID 86 (S): N 117.270 117.270 118.552 -1.282 RESID 86 (S): HA 4.741 4.741 4.504 0.237 RESID 86 (S): C 173.457 173.457 175.237 -1.780 RESID 86 (S): CA 56.739 56.739 58.851 -2.112 RESID 86 (S): CB 64.717 64.717 64.506 0.211 RESID 86 (S): H 7.743 7.743 8.374 -0.631 RESID 87 (K): N 120.329 120.329 119.729 0.600 RESID 87 (K): HA 4.229 4.229 4.461 -0.232 RESID 87 (K): CA 57.592 57.592 56.912 0.680 RESID 87 (K): CB 32.123 32.123 32.884 -0.761 RESID 87 (K): H 8.285 8.285 8.479 -0.194 RESID 88 (V): N 117.531 117.531 117.312 0.219 RESID 88 (V): HA 4.655 4.655 4.578 0.077 RESID 88 (V): C 174.868 174.868 174.121 0.747 RESID 88 (V): CA 60.095 60.095 60.795 -0.701 RESID 88 (V): CB 33.695 33.695 35.055 -1.360 RESID 88 (V): H 7.428 7.428 7.203 0.225 RESID 89 (V): N 131.452 131.452 127.748 3.704 RESID 89 (V): HA 4.159 4.159 3.907 0.252 RESID 89 (V): C 175.758 175.758 174.277 1.481 RESID 89 (V): CA 60.721 60.721 60.441 0.280 RESID 89 (V): CB 34.173 34.173 33.631 0.542 RESID 89 (V): H 8.603 8.603 8.731 -0.128 RESID 90 (T): N 118.206 118.206 117.319 0.887 RESID 90 (T): HA 5.649 5.649 5.256 0.393 RESID 90 (T): C 174.579 174.579 173.421 1.158 RESID 90 (T): CA 58.959 58.959 59.213 -0.254 RESID 90 (T): CB 72.288 72.288 72.173 0.115 RESID 90 (T): H 9.021 9.021 8.177 0.844 RESID 91 (Y): N 118.117 118.117 115.780 2.337 RESID 91 (Y): HA 5.698 5.698 5.607 0.091 RESID 91 (Y): C 171.233 171.233 172.798 -1.565 RESID 91 (Y): CA 55.432 55.432 55.980 -0.548 RESID 91 (Y): CB 42.260 42.260 41.265 0.995 RESID 91 (Y): H 8.555 8.555 8.061 0.494 RESID 92 (R): N 120.252 120.252 120.160 0.092 RESID 92 (R): HA 4.697 4.697 4.690 0.007 RESID 92 (R): C 173.932 173.932 174.711 -0.779 RESID 92 (R): CA 54.841 54.841 54.768 0.073 RESID 92 (R): CB 34.686 34.686 34.543 0.143 RESID 92 (R): H 8.520 8.520 9.050 -0.530 RESID 93 (I): N 128.305 128.305 127.346 0.959 RESID 93 (I): HA 4.632 4.632 4.293 0.339 RESID 93 (I): C 175.468 175.468 176.409 -0.941 RESID 93 (I): CA 61.228 61.228 62.261 -1.033 RESID 93 (I): CB 37.225 37.225 38.119 -0.894 RESID 93 (I): H 8.886 8.886 8.748 0.138 RESID 94 (V): N 126.647 126.647 129.191 -2.544 RESID 94 (V): HA 3.996 3.996 4.043 -0.047 RESID 94 (V): C 175.670 175.670 176.301 -0.631 RESID 94 (V): CA 63.414 63.414 64.713 -1.298 RESID 94 (V): CB 33.019 33.019 32.499 0.520 RESID 94 (V): H 9.517 9.517 8.669 0.848 RESID 95 (S): N 113.398 113.398 111.406 1.992 RESID 95 (S): HA 4.701 4.701 4.648 0.053 RESID 95 (S): C 170.684 170.684 172.543 -1.859 RESID 95 (S): CA 56.945 56.945 57.619 -0.674 RESID 95 (S): CB 65.276 65.276 64.734 0.542 RESID 95 (S): H 7.463 7.463 7.666 -0.203 RESID 96 (Y): N 116.512 116.512 118.268 -1.756 RESID 96 (Y): HA 4.264 4.264 4.969 -0.705 RESID 96 (Y): C 174.856 174.856 173.877 0.979 RESID 96 (Y): CA 58.637 58.637 55.898 2.739 RESID 96 (Y): CB 41.163 41.163 40.385 0.778 RESID 96 (Y): H 8.240 8.240 8.003 0.237 RESID 97 (T): CA 57.798 57.798 59.893 -2.095 RESID 97 (T): CB 67.420 67.420 70.056 -2.636 RESID 98 (R): N 128.156 128.156 126.853 1.303 RESID 98 (R): HA 4.325 4.325 4.022 0.303 RESID 98 (R): C 177.625 177.625 176.500 1.125 RESID 98 (R): CA 57.214 57.214 58.337 -1.123 RESID 98 (R): CB 29.480 29.480 29.505 -0.025 RESID 98 (R): H 8.914 8.914 8.565 0.349 RESID 99 (D): N 120.592 120.592 119.981 0.611 RESID 99 (D): HA 4.381 4.381 4.483 -0.102 RESID 99 (D): C 175.679 175.679 175.846 -0.167 RESID 99 (D): CA 56.436 56.436 56.391 0.045 RESID 99 (D): CB 42.370 42.370 42.108 0.262 RESID 99 (D): H 8.708 8.708 7.614 1.094 RESID 100 (L): N 116.829 116.829 117.369 -0.540 RESID 100 (L): HA 4.956 4.956 4.673 0.283 RESID 100 (L): C 173.335 173.335 173.859 -0.524 RESID 100 (L): CA 51.037 51.037 52.191 -1.154 RESID 100 (L): CB 46.267 46.267 44.516 1.751 RESID 100 (L): H 6.916 6.916 7.699 -0.783 RESID 102 (H): HA 4.175 4.175 3.984 0.191 RESID 102 (H): C 177.649 177.649 177.375 0.274 RESID 102 (H): CA 58.673 58.673 59.059 -0.386 RESID 102 (H): CB 28.434 28.434 29.767 -1.333 RESID 103 (I): N 115.170 115.170 118.177 -3.007 RESID 103 (I): HA 4.173 4.173 3.786 0.387 RESID 103 (I): C 177.214 177.214 177.174 0.040 RESID 103 (I): CA 63.165 63.165 64.113 -0.948 RESID 103 (I): CB 37.765 37.765 37.996 -0.231 RESID 103 (I): H 8.234 8.234 8.035 0.199 RESID 104 (T): N 119.374 119.374 117.231 2.143 RESID 104 (T): HA 4.045 4.045 4.001 0.044 RESID 104 (T): C 175.612 175.612 176.744 -1.132 RESID 104 (T): CA 66.568 66.568 66.882 -0.314 RESID 104 (T): CB 68.077 68.077 68.576 -0.499 RESID 104 (T): H 6.947 6.947 7.597 -0.650 RESID 105 (V): N 123.263 123.263 121.448 1.815 RESID 105 (V): HA 3.438 3.438 3.064 0.374 RESID 105 (V): C 177.322 177.322 177.051 0.271 RESID 105 (V): CA 67.947 67.947 67.230 0.717 RESID 105 (V): CB 31.269 31.269 31.651 -0.382 RESID 105 (V): H 7.407 7.407 8.138 -0.731 RESID 106 (D): N 119.972 119.972 119.434 0.538 RESID 106 (D): HA 4.322 4.322 4.426 -0.104 RESID 106 (D): C 179.747 179.747 178.234 1.513 RESID 106 (D): CA 58.235 58.235 57.382 0.853 RESID 106 (D): CB 40.362 40.362 40.814 -0.452 RESID 106 (D): H 8.627 8.627 8.050 0.577 RESID 107 (R): N 121.033 121.033 118.499 2.534 RESID 107 (R): HA 4.178 4.178 4.095 0.083 RESID 107 (R): C 179.485 179.485 178.510 0.975 RESID 107 (R): CA 59.580 59.580 58.916 0.664 RESID 107 (R): CB 30.208 30.208 29.754 0.454 RESID 107 (R): H 8.356 8.356 7.865 0.491 RESID 108 (L): N 121.463 121.463 120.656 0.807 RESID 108 (L): HA 4.305 4.305 4.160 0.145 RESID 108 (L): C 178.852 178.852 179.083 -0.231 RESID 108 (L): CA 57.882 57.882 57.491 0.391 RESID 108 (L): CB 41.315 41.315 41.441 -0.126 RESID 108 (L): H 8.790 8.790 7.804 0.986 RESID 109 (V): N 120.233 120.233 116.341 3.892 RESID 109 (V): HA 3.400 3.400 3.682 -0.282 RESID 109 (V): C 177.019 177.019 177.728 -0.709 RESID 109 (V): CA 68.046 68.046 67.189 0.857 RESID 109 (V): CB 31.189 31.189 31.529 -0.340 RESID 109 (V): H 8.787 8.787 7.974 0.813 RESID 110 (S): N 112.862 112.862 115.307 -2.445 RESID 110 (S): HA 4.300 4.300 4.012 0.288 RESID 110 (S): C 176.770 176.770 176.642 0.128 RESID 110 (S): CA 61.744 61.744 61.721 0.022 RESID 110 (S): CB 62.742 62.742 62.968 -0.226 RESID 110 (S): H 7.605 7.605 7.805 -0.200 RESID 111 (K): N 122.319 122.319 121.918 0.401 RESID 111 (K): HA 4.061 4.061 4.030 0.031 RESID 111 (K): C 178.309 178.309 177.953 0.356 RESID 111 (K): CA 59.814 59.814 59.166 0.648 RESID 111 (K): CB 32.509 32.509 32.549 -0.040 RESID 111 (K): H 8.156 8.156 7.881 0.275 RESID 112 (A): N 124.147 124.147 120.161 3.986 RESID 112 (A): HA 4.099 4.099 4.440 -0.341 RESID 112 (A): C 179.445 179.445 179.136 0.309 RESID 112 (A): CA 55.226 55.226 53.966 1.260 RESID 112 (A): CB 19.974 19.974 19.349 0.625 RESID 112 (A): H 8.278 8.278 7.427 0.851 RESID 113 (L): N 116.195 116.195 120.378 -4.183 RESID 113 (L): HA 3.751 3.751 4.044 -0.293 RESID 113 (L): C 179.537 179.537 177.858 1.679 RESID 113 (L): CA 57.744 57.744 58.006 -0.262 RESID 113 (L): CB 40.555 40.555 41.952 -1.397 RESID 113 (L): H 8.021 8.021 8.574 -0.553 RESID 114 (N): N 116.570 116.570 117.872 -1.302 RESID 114 (N): HA 4.546 4.546 4.088 0.458 RESID 114 (N): C 177.136 177.136 177.424 -0.288 RESID 114 (N): CA 55.764 55.764 55.865 -0.102 RESID 114 (N): CB 38.623 38.623 38.079 0.544 RESID 114 (N): H 8.212 8.212 8.087 0.125 RESID 115 (M): N 122.055 122.055 118.968 3.087 RESID 115 (M): HA 4.010 4.010 3.949 0.061 RESID 115 (M): C 177.681 177.681 178.189 -0.508 RESID 115 (M): CA 59.445 59.445 58.910 0.535 RESID 115 (M): CB 31.616 31.616 32.147 -0.531 RESID 115 (M): H 7.937 7.937 7.272 0.665 RESID 116 (W): N 117.115 117.115 118.623 -1.508 RESID 116 (W): HA 4.518 4.518 4.274 0.244 RESID 116 (W): C 179.054 179.054 178.726 0.328 RESID 116 (W): CA 59.511 59.511 58.894 0.617 RESID 116 (W): CB 30.873 30.873 29.541 1.332 RESID 116 (W): H 6.783 6.783 7.433 -0.650 RESID 117 (G): N 104.511 104.511 105.602 -1.091 RESID 117 (G): C 175.035 175.035 175.215 -0.180 RESID 117 (G): CA 46.997 46.997 46.085 0.912 RESID 117 (G): H 9.302 9.302 7.565 1.737 RESID 118 (K): N 118.580 118.580 119.882 -1.302 RESID 118 (K): HA 4.207 4.207 4.016 0.191 RESID 118 (K): C 177.235 177.235 177.065 0.170 RESID 118 (K): CA 57.891 57.891 58.283 -0.392 RESID 118 (K): CB 31.905 31.905 31.890 0.015 RESID 118 (K): H 7.940 7.940 7.723 0.217 RESID 119 (E): N 113.749 113.749 117.476 -3.727 RESID 119 (E): HA 4.838 4.838 4.376 0.462 RESID 119 (E): C 178.024 178.024 175.533 2.491 RESID 119 (E): CA 55.275 55.275 56.069 -0.793 RESID 119 (E): CB 30.686 30.686 29.895 0.791 RESID 119 (E): H 7.763 7.763 7.493 0.270 RESID 120 (I): N 111.144 111.144 112.539 -1.395 RESID 120 (I): HA 5.371 5.371 4.716 0.655 RESID 120 (I): C 174.033 174.033 173.572 0.461 RESID 120 (I): CA 58.454 58.454 57.577 0.877 RESID 120 (I): CB 41.929 41.929 39.589 2.340 RESID 120 (I): H 7.518 7.518 7.604 -0.086 RESID 121 (P): HA 4.662 4.662 4.382 0.280 RESID 121 (P): C 174.784 174.784 176.997 -2.213 RESID 121 (P): CA 62.015 62.015 63.575 -1.560 RESID 121 (P): CB 29.385 29.385 31.715 -2.330 RESID 122 (L): N 121.531 121.531 119.710 1.821 RESID 122 (L): HA 4.339 4.339 4.183 0.156 RESID 122 (L): C 173.977 173.977 176.517 -2.540 RESID 122 (L): CA 54.558 54.558 55.564 -1.006 RESID 122 (L): CB 45.399 45.399 42.765 2.634 RESID 122 (L): H 6.847 6.847 7.704 -0.857 RESID 123 (H): N 121.054 121.054 115.750 5.304 RESID 123 (H): HA 4.607 4.607 4.835 -0.228 RESID 123 (H): C 172.820 172.820 173.444 -0.624 RESID 123 (H): CA 54.509 54.509 55.565 -1.056 RESID 123 (H): CB 33.110 33.110 32.610 0.500 RESID 123 (H): H 7.760 7.760 8.319 -0.559 RESID 124 (F): N 120.465 120.465 122.770 -2.305 RESID 124 (F): HA 5.834 5.834 5.536 0.298 RESID 124 (F): C 175.677 175.677 175.253 0.424 RESID 124 (F): CA 56.292 56.292 56.651 -0.359 RESID 124 (F): CB 41.822 41.822 42.359 -0.537 RESID 124 (F): H 8.306 8.306 8.637 -0.331 RESID 125 (R): N 124.008 124.008 122.827 1.181 RESID 125 (R): HA 4.711 4.711 4.787 -0.076 RESID 125 (R): C 172.901 172.901 175.303 -2.402 RESID 125 (R): CA 54.274 54.274 54.811 -0.537 RESID 125 (R): CB 33.822 33.822 34.304 -0.482 RESID 125 (R): H 8.426 8.426 8.730 -0.304 RESID 126 (K): N 130.004 130.004 124.152 5.852 RESID 126 (K): HA 3.383 3.383 4.228 -0.845 RESID 126 (K): C 176.126 176.126 175.473 0.653 RESID 126 (K): CA 56.181 56.181 55.764 0.417 RESID 126 (K): CB 33.027 33.027 33.596 -0.569 RESID 126 (K): H 8.481 8.481 8.558 -0.077 RESID 127 (V): N 125.288 125.288 120.281 5.007 RESID 127 (V): HA 4.505 4.505 4.188 0.317 RESID 127 (V): C 175.565 175.565 175.357 0.208 RESID 127 (V): CA 59.949 59.949 61.309 -1.360 RESID 127 (V): CB 34.362 34.362 32.155 2.207 RESID 127 (V): H 8.721 8.721 8.021 0.700 RESID 128 (V): N 117.467 117.467 120.457 -2.990 RESID 128 (V): HA 4.329 4.329 4.023 0.306 RESID 128 (V): C 174.622 174.622 174.783 -0.161 RESID 128 (V): CA 62.118 62.118 61.809 0.308 RESID 128 (V): CB 32.510 32.510 31.833 0.677 RESID 128 (V): H 8.406 8.406 8.052 0.354 RESID 129 (W): N 119.986 119.986 121.309 -1.323 RESID 129 (W): HA 4.716 4.716 4.836 -0.120 RESID 129 (W): C 174.536 174.536 176.280 -1.744 RESID 129 (W): CA 55.917 55.917 57.094 -1.177 RESID 129 (W): CB 32.014 32.014 29.514 2.500 RESID 129 (W): H 7.435 7.435 7.282 0.153 RESID 130 (G): N 109.900 109.900 112.871 -2.971 RESID 130 (G): C 173.187 173.187 173.753 -0.566 RESID 130 (G): CA 44.480 44.480 44.446 0.034 RESID 130 (G): H 8.006 8.006 8.362 -0.356 RESID 131 (T): N 116.142 116.142 114.502 1.640 RESID 131 (T): HA 4.162 4.162 4.489 -0.327 RESID 131 (T): C 172.766 172.766 173.420 -0.654 RESID 131 (T): CA 63.212 63.212 60.904 2.308 RESID 131 (T): CB 69.308 69.308 70.138 -0.830 RESID 131 (T): H 8.233 8.233 8.156 0.077 RESID 132 (A): N 129.807 129.807 124.132 5.675 RESID 132 (A): HA 4.516 4.516 4.549 -0.033 RESID 132 (A): C 175.358 175.358 176.364 -1.006 RESID 132 (A): CA 49.366 49.366 50.985 -1.619 RESID 132 (A): CB 22.798 22.798 21.478 1.320 RESID 132 (A): H 7.962 7.962 8.409 -0.447 RESID 133 (D): N 122.896 122.896 120.182 2.714 RESID 133 (D): HA 4.421 4.421 4.621 -0.200 RESID 133 (D): C 177.314 177.314 177.030 0.284 RESID 133 (D): CA 57.919 57.919 56.858 1.061 RESID 133 (D): CB 40.471 40.471 41.567 -1.096 RESID 133 (D): H 8.251 8.251 8.453 -0.202 RESID 134 (I): N 125.472 125.472 120.740 4.732 RESID 134 (I): HA 4.143 4.143 4.548 -0.405 RESID 134 (I): C 174.201 174.201 175.158 -0.957 RESID 134 (I): CA 61.271 61.271 61.294 -0.023 RESID 134 (I): CB 38.710 38.710 39.169 -0.459 RESID 134 (I): H 8.802 8.802 8.051 0.751 RESID 135 (M): N 127.265 127.265 126.229 1.036 RESID 135 (M): HA 5.192 5.192 5.480 -0.288 RESID 135 (M): C 176.206 176.206 175.682 0.524 RESID 135 (M): CA 53.626 53.626 52.241 1.385 RESID 135 (M): CB 32.639 32.639 33.935 -1.296 RESID 135 (M): H 7.418 7.418 9.022 -1.604 RESID 136 (I): N 125.440 125.440 124.185 1.255 RESID 136 (I): HA 5.589 5.589 4.955 0.634 RESID 136 (I): C 175.190 175.190 175.978 -0.788 RESID 136 (I): CA 60.108 60.108 59.008 1.100 RESID 136 (I): CB 40.940 40.940 36.690 4.250 RESID 136 (I): H 9.124 9.124 8.964 0.160 RESID 137 (G): N 112.211 112.211 114.214 -2.003 RESID 137 (G): C 170.855 170.855 171.813 -0.958 RESID 137 (G): CA 45.405 45.405 43.958 1.447 RESID 137 (G): H 8.594 8.594 8.072 0.522 RESID 138 (F): N 119.463 119.463 119.199 0.264 RESID 138 (F): HA 5.496 5.496 5.175 0.321 RESID 138 (F): C 175.186 175.186 175.531 -0.345 RESID 138 (F): CA 55.995 55.995 56.971 -0.976 RESID 138 (F): CB 41.442 41.442 40.989 0.453 RESID 138 (F): H 7.857 7.857 8.596 -0.739 RESID 139 (A): N 123.914 123.914 126.712 -2.798 RESID 139 (A): HA 4.731 4.731 4.686 0.045 RESID 139 (A): C 174.613 174.613 175.318 -0.705 RESID 139 (A): CA 51.035 51.035 52.133 -1.098 RESID 139 (A): CB 22.472 22.472 20.835 1.637 RESID 139 (A): H 8.955 8.955 8.814 0.141 RESID 140 (R): N 118.339 118.339 120.546 -2.207 RESID 140 (R): HA 5.106 5.106 4.852 0.254 RESID 140 (R): C 176.201 176.201 177.165 -0.964 RESID 140 (R): CA 54.166 54.166 54.728 -0.562 RESID 140 (R): CB 33.469 33.469 32.059 1.410 RESID 140 (R): H 8.546 8.546 8.475 0.071 RESID 141 (G): N 108.916 108.916 107.302 1.614 RESID 141 (G): C 175.595 175.595 174.992 0.603 RESID 141 (G): CA 46.290 46.290 47.003 -0.713 RESID 141 (G): H 8.989 8.989 9.214 -0.225 RESID 142 (A): N 121.448 121.448 121.547 -0.099 RESID 142 (A): HA 4.408 4.408 4.373 0.035 RESID 142 (A): C 177.027 177.027 177.595 -0.568 RESID 142 (A): CA 53.277 53.277 52.521 0.756 RESID 142 (A): CB 17.964 17.964 18.159 -0.195 RESID 142 (A): H 8.642 8.642 8.216 0.426 RESID 143 (H): N 120.356 120.356 114.779 5.577 RESID 143 (H): HA 5.157 5.157 4.544 0.613 RESID 143 (H): C 174.303 174.303 176.071 -1.768 RESID 143 (H): CA 55.453 55.453 55.030 0.423 RESID 143 (H): CB 27.791 27.791 29.326 -1.535 RESID 143 (H): H 8.990 8.990 7.979 1.011 RESID 144 (G): N 112.517 112.517 108.210 4.307 RESID 144 (G): C 173.758 173.758 173.297 0.461 RESID 144 (G): CA 46.095 46.095 44.987 1.108 RESID 144 (G): H 5.175 5.175 7.748 -2.573 RESID 145 (D): N 117.762 117.762 118.813 -1.051 RESID 145 (D): HA 4.698 4.698 4.672 0.026 RESID 145 (D): C 175.851 175.851 174.860 0.991 RESID 145 (D): CA 51.959 51.959 52.780 -0.821 RESID 145 (D): CB 41.799 41.799 41.285 0.514 RESID 145 (D): H 7.096 7.096 7.566 -0.470 RESID 146 (S): N 125.540 125.540 114.137 11.403 RESID 146 (S): HA 4.204 4.204 4.312 -0.108 RESID 146 (S): C 172.319 172.319 173.539 -1.220 RESID 146 (S): CA 58.862 58.862 58.225 0.637 RESID 146 (S): CB 62.933 62.933 63.297 -0.364 RESID 146 (S): H 8.261 8.261 8.140 0.121 RESID 147 (Y): N 120.757 120.757 115.788 4.969 RESID 147 (Y): HA 4.822 4.822 4.203 0.619 RESID 147 (Y): C 170.372 170.372 173.914 -3.542 RESID 147 (Y): CA 53.268 53.268 56.430 -3.162 RESID 147 (Y): CB 38.296 38.296 36.582 1.714 RESID 147 (Y): H 7.450 7.450 8.232 -0.781 RESID 148 (P): HA 4.872 4.872 4.277 0.595 RESID 148 (P): C 179.009 179.009 176.599 2.410 RESID 148 (P): CA 63.375 63.375 62.184 1.191 RESID 148 (P): CB 30.909 30.909 32.074 -1.165 RESID 149 (F): N 120.514 120.514 118.661 1.853 RESID 149 (F): C 176.813 176.813 175.631 1.182 RESID 149 (F): CA 58.453 58.453 59.408 -0.955 RESID 149 (F): CB 38.573 38.573 38.444 0.129 RESID 149 (F): H 8.024 8.024 7.553 0.471 RESID 150 (D): N 115.555 115.555 116.139 -0.584 RESID 150 (D): HA 4.839 4.839 4.369 0.470 RESID 150 (D): C 177.007 177.007 176.089 0.918 RESID 150 (D): CA 53.871 53.871 55.228 -1.357 RESID 150 (D): CB 41.936 41.936 39.533 2.403 RESID 150 (D): H 7.511 7.511 7.874 -0.363 RESID 151 (G): N 110.650 110.650 109.361 1.289 RESID 151 (G): C 170.281 170.281 172.278 -1.997 RESID 151 (G): CA 44.398 44.398 44.696 -0.298 RESID 151 (G): H 9.080 9.080 8.421 0.659 RESID 152 (P): HA 4.056 4.056 4.260 -0.204 RESID 152 (P): C 178.300 178.300 176.882 1.418 RESID 152 (P): CA 63.850 63.850 63.276 0.574 RESID 152 (P): CB 31.260 31.260 31.967 -0.707 RESID 153 (G): N 118.783 118.783 112.696 6.087 RESID 153 (G): C 174.098 174.098 173.156 0.942 RESID 153 (G): CA 43.606 43.606 44.364 -0.758 RESID 153 (G): H 11.431 11.431 8.075 3.356 RESID 154 (N): N 120.679 120.679 122.409 -1.730 RESID 154 (N): HA 4.244 4.244 4.354 -0.110 RESID 154 (N): C 174.636 174.636 174.484 0.152 RESID 154 (N): CA 56.668 56.668 54.556 2.112 RESID 154 (N): CB 36.971 36.971 38.341 -1.370 RESID 154 (N): H 9.247 9.247 8.457 0.790 RESID 155 (T): N 118.252 118.252 111.514 6.738 RESID 155 (T): HA 5.577 5.577 3.998 1.579 RESID 155 (T): C 176.596 176.596 172.815 3.781 RESID 155 (T): CA 61.731 61.731 62.891 -1.160 RESID 155 (T): CB 71.325 71.325 68.880 2.445 RESID 155 (T): H 9.501 9.501 8.315 1.186 RESID 156 (L): N 122.598 122.598 121.537 1.061 RESID 156 (L): HA 4.871 4.871 4.576 0.295 RESID 156 (L): C 175.655 175.655 175.754 -0.099 RESID 156 (L): CA 55.538 55.538 56.262 -0.724 RESID 156 (L): CB 44.511 44.511 42.931 1.580 RESID 156 (L): H 8.492 8.492 8.322 0.170 RESID 157 (A): N 115.389 115.389 115.723 -0.334 RESID 157 (A): HA 5.035 5.035 4.483 0.552 RESID 157 (A): C 175.739 175.739 175.092 0.647 RESID 157 (A): CA 50.939 50.939 51.504 -0.565 RESID 157 (A): CB 22.454 22.454 20.900 1.554 RESID 157 (A): H 7.567 7.567 7.760 -0.193 RESID 158 (H): N 111.900 111.900 118.355 -6.455 RESID 158 (H): HA 4.605 4.605 4.911 -0.306 RESID 158 (H): C 170.186 170.186 172.459 -2.273 RESID 158 (H): CA 56.075 56.075 54.019 2.056 RESID 158 (H): CB 30.186 30.186 31.413 -1.227 RESID 158 (H): H 8.757 8.757 7.775 0.982 RESID 159 (A): N 118.286 118.286 125.829 -7.543 RESID 159 (A): HA 4.654 4.654 4.060 0.594 RESID 159 (A): C 174.036 174.036 175.443 -1.407 RESID 159 (A): CA 51.133 51.133 50.290 0.843 RESID 159 (A): CB 24.037 24.037 21.641 2.396 RESID 159 (A): H 6.110 6.110 8.387 -2.277 RESID 160 (F): N 117.937 117.937 119.265 -1.328 RESID 160 (F): HA 4.503 4.503 4.832 -0.329 RESID 160 (F): C 174.455 174.455 175.040 -0.585 RESID 160 (F): CA 56.813 56.813 55.330 1.483 RESID 160 (F): CB 42.194 42.194 41.705 0.489 RESID 160 (F): H 7.912 7.912 8.119 -0.207 RESID 161 (A): N 123.531 123.531 122.104 1.427 RESID 161 (A): HA 4.491 4.491 4.608 -0.117 RESID 161 (A): C 175.503 175.503 175.923 -0.420 RESID 161 (A): CA 50.633 50.633 49.106 1.527 RESID 161 (A): CB 16.556 16.556 19.542 -2.986 RESID 161 (A): H 8.107 8.107 8.492 -0.385 RESID 162 (P): HA 2.910 2.910 3.939 -1.029 RESID 162 (P): C 173.465 173.465 175.583 -2.118 RESID 162 (P): CA 64.257 64.257 62.627 1.630 RESID 162 (P): CB 31.242 31.242 29.186 2.055 RESID 163 (G): N 107.206 107.206 110.600 -3.394 RESID 163 (G): C 172.092 172.092 173.848 -1.756 RESID 163 (G): CA 43.993 43.993 44.854 -0.861 RESID 163 (G): H 5.997 5.997 7.858 -1.861 RESID 165 (G): N 103.110 103.110 108.783 -5.673 RESID 165 (G): C 177.158 177.158 174.150 3.008 RESID 165 (G): CA 44.243 44.243 45.114 -0.871 RESID 165 (G): H 9.145 9.145 8.136 1.009 RESID 166 (L): HA 4.179 4.179 4.256 -0.077 RESID 166 (L): C 176.437 176.437 177.567 -1.130 RESID 166 (L): CA 56.200 56.200 56.157 0.043 RESID 166 (L): CB 41.834 41.834 42.330 -0.496 RESID 167 (G): N 103.318 103.318 104.372 -1.054 RESID 167 (G): C 174.803 174.803 174.518 0.285 RESID 167 (G): CA 47.233 47.233 44.821 2.412 RESID 167 (G): H 7.768 7.768 7.505 0.263 RESID 168 (G): N 121.051 121.051 106.901 14.150 RESID 168 (G): C 172.122 172.122 174.070 -1.948 RESID 168 (G): CA 46.602 46.602 45.397 1.205 RESID 168 (G): H 7.698 7.698 8.130 -0.432 RESID 169 (D): N 123.641 123.641 119.865 3.776 RESID 169 (D): C 173.942 173.942 173.943 -0.001 RESID 169 (D): CA 55.842 55.842 53.284 2.558 RESID 169 (D): CB 39.870 39.870 42.621 -2.751 RESID 169 (D): H 8.595 8.595 7.630 0.965 RESID 170 (A): N 119.366 119.366 119.808 -0.442 RESID 170 (A): HA 4.730 4.730 4.448 0.282 RESID 170 (A): C 174.593 174.593 175.073 -0.480 RESID 170 (A): CA 51.124 51.124 50.841 0.283 RESID 170 (A): CB 22.335 22.335 21.497 0.838 RESID 170 (A): H 8.324 8.324 8.455 -0.131 RESID 171 (H): N 120.239 120.239 121.085 -0.846 RESID 171 (H): HA 5.748 5.748 5.225 0.523 RESID 171 (H): C 172.949 172.949 173.714 -0.765 RESID 171 (H): CA 50.724 50.724 53.231 -2.507 RESID 171 (H): CB 34.541 34.541 32.947 1.594 RESID 171 (H): H 8.499 8.499 7.782 0.717 RESID 172 (F): N 121.125 121.125 121.053 0.072 RESID 172 (F): HA 4.528 4.528 4.512 0.016 RESID 172 (F): C 173.875 173.875 173.916 -0.041 RESID 172 (F): CA 56.920 56.920 56.621 0.299 RESID 172 (F): CB 41.903 41.903 41.130 0.773 RESID 172 (F): H 8.445 8.445 8.320 0.125 RESID 173 (D): N 124.014 124.014 122.834 1.180 RESID 173 (D): HA 3.914 3.914 4.940 -1.026 RESID 173 (D): C 178.613 178.613 177.915 0.698 RESID 173 (D): CA 54.798 54.798 53.450 1.348 RESID 173 (D): CB 40.743 40.743 41.127 -0.383 RESID 173 (D): H 7.927 7.927 8.553 -0.626 RESID 174 (E): N 132.469 132.469 127.375 5.094 RESID 174 (E): C 176.442 176.442 177.328 -0.886 RESID 174 (E): CA 57.184 57.184 58.888 -1.704 RESID 174 (E): CB 30.285 30.285 29.186 1.099 RESID 174 (E): H 9.528 9.528 8.669 0.859 RESID 175 (D): N 117.394 117.394 118.731 -1.337 RESID 175 (D): HA 4.793 4.793 4.708 0.085 RESID 175 (D): C 176.645 176.645 176.815 -0.170 RESID 175 (D): CA 55.931 55.931 55.422 0.509 RESID 175 (D): CB 40.141 40.141 41.672 -1.531 RESID 175 (D): H 8.768 8.768 8.692 0.076 RESID 176 (E): N 116.493 116.493 118.571 -2.078 RESID 176 (E): C 175.038 175.038 175.997 -0.959 RESID 176 (E): CA 53.665 53.665 55.724 -2.059 RESID 176 (E): CB 26.223 26.223 30.631 -4.408 RESID 176 (E): H 7.159 7.159 8.362 -1.203 RESID 177 (R): N 122.186 122.186 118.070 4.116 RESID 177 (R): HA 4.689 4.689 4.498 0.191 RESID 177 (R): C 174.482 174.482 174.315 0.167 RESID 177 (R): CA 53.687 53.687 54.704 -1.017 RESID 177 (R): CB 29.084 29.084 30.692 -1.607 RESID 177 (R): H 7.560 7.560 8.121 -0.561 RESID 178 (W): N 129.179 129.179 124.513 4.666 RESID 178 (W): HA 5.100 5.100 5.360 -0.260 RESID 178 (W): C 176.298 176.298 176.658 -0.360 RESID 178 (W): CA 56.813 56.813 56.032 0.781 RESID 178 (W): CB 31.197 31.197 32.109 -0.912 RESID 178 (W): H 8.807 8.807 8.437 0.370 RESID 179 (T): N 112.792 112.792 113.071 -0.279 RESID 179 (T): HA 4.985 4.985 4.578 0.407 RESID 179 (T): C 172.765 172.765 172.082 0.683 RESID 179 (T): CA 59.106 59.106 61.890 -2.784 RESID 179 (T): CB 71.786 71.786 69.858 1.928 RESID 179 (T): H 8.974 8.974 8.913 0.061 RESID 180 (D): N 122.074 122.074 124.921 -2.847 RESID 180 (D): HA 4.463 4.463 5.192 -0.729 RESID 180 (D): C 176.366 176.366 178.542 -2.176 RESID 180 (D): CA 53.043 53.043 55.445 -2.402 RESID 180 (D): CB 41.728 41.728 41.930 -0.202 RESID 180 (D): H 8.485 8.485 8.799 -0.314 RESID 181 (G): N 110.123 110.123 109.101 1.022 RESID 181 (G): C 174.325 174.325 175.578 -1.253 RESID 181 (G): CA 47.661 47.661 46.734 0.927 RESID 181 (G): H 8.569 8.569 8.579 -0.010 RESID 182 (S): N 115.562 115.562 115.273 0.289 RESID 182 (S): HA 4.519 4.519 4.613 -0.094 RESID 182 (S): C 173.783 173.783 173.737 0.046 RESID 182 (S): CA 57.965 57.965 58.068 -0.103 RESID 182 (S): CB 64.166 64.166 63.993 0.173 RESID 182 (S): H 8.160 8.160 7.701 0.459 RESID 183 (S): N 117.153 117.153 114.947 2.206 RESID 183 (S): HA 4.275 4.275 4.205 0.070 RESID 183 (S): C 173.333 173.333 174.783 -1.450 RESID 183 (S): CA 59.902 59.902 59.069 0.833 RESID 183 (S): CB 64.941 64.941 62.173 2.768 RESID 183 (S): H 7.796 7.796 7.723 0.073 RESID 184 (L): N 122.351 122.351 119.468 2.883 RESID 184 (L): HA 4.392 4.392 4.523 -0.131 RESID 184 (L): C 176.250 176.250 176.626 -0.376 RESID 184 (L): CA 55.575 55.575 55.895 -0.320 RESID 184 (L): CB 42.081 42.081 42.867 -0.785 RESID 184 (L): H 8.092 8.092 7.911 0.181 RESID 185 (G): N 108.871 108.871 105.083 3.788 RESID 185 (G): C 172.375 172.375 173.912 -1.537 RESID 185 (G): CA 44.380 44.380 44.027 0.353 RESID 185 (G): H 7.960 7.960 7.506 0.454 RESID 186 (I): N 123.096 123.096 121.621 1.475 RESID 186 (I): HA 3.841 3.841 4.098 -0.257 RESID 186 (I): C 175.350 175.350 176.176 -0.826 RESID 186 (I): CA 58.401 58.401 59.014 -0.613 RESID 186 (I): CB 35.456 35.456 35.060 0.396 RESID 186 (I): H 8.893 8.893 8.283 0.610 RESID 187 (N): N 127.167 127.167 126.836 0.331 RESID 187 (N): HA 4.353 4.353 4.947 -0.594 RESID 187 (N): C 175.849 175.849 176.919 -1.070 RESID 187 (N): CA 55.714 55.714 54.530 1.184 RESID 187 (N): CB 39.130 39.130 38.901 0.229 RESID 187 (N): H 8.580 8.580 8.237 0.343 RESID 188 (F): N 129.985 129.985 127.366 2.619 RESID 188 (F): HA 4.573 4.573 4.377 0.196 RESID 188 (F): C 175.578 175.578 177.593 -2.015 RESID 188 (F): CA 61.728 61.728 62.141 -0.413 RESID 188 (F): CB 39.432 39.432 39.529 -0.097 RESID 188 (F): H 9.361 9.361 8.617 0.744 RESID 189 (L): N 119.113 119.113 118.732 0.381 RESID 189 (L): HA 3.801 3.801 4.177 -0.376 RESID 189 (L): C 179.601 179.601 178.405 1.196 RESID 189 (L): CA 58.509 58.509 58.358 0.151 RESID 189 (L): CB 39.877 39.877 41.281 -1.404 RESID 189 (L): H 8.562 8.562 7.867 0.695 RESID 190 (Y): HA 3.917 3.917 3.691 0.226 RESID 190 (Y): C 177.621 177.621 177.364 0.257 RESID 190 (Y): CA 60.808 60.808 60.501 0.307 RESID 190 (Y): CB 39.769 39.769 37.931 1.838 RESID 191 (A): N 120.352 120.352 121.532 -1.180 RESID 191 (A): HA 4.315 4.315 3.834 0.481 RESID 191 (A): C 180.252 180.252 178.605 1.647 RESID 191 (A): CA 55.182 55.182 54.512 0.670 RESID 191 (A): CB 19.142 19.142 18.388 0.754 RESID 191 (A): H 7.993 7.993 9.009 -1.016 RESID 192 (A): N 121.409 121.409 121.417 -0.008 RESID 192 (A): HA 4.057 4.057 4.012 0.045 RESID 192 (A): C 178.575 178.575 179.556 -0.981 RESID 192 (A): CA 55.185 55.185 55.490 -0.305 RESID 192 (A): CB 16.198 16.198 18.162 -1.964 RESID 192 (A): H 9.297 9.297 8.443 0.854 RESID 193 (T): N 116.996 116.996 114.152 2.844 RESID 193 (T): HA 3.833 3.833 4.027 -0.194 RESID 193 (T): CA 69.138 69.138 67.095 2.043 RESID 193 (T): CB 67.365 67.365 68.531 -1.167 RESID 193 (T): H 8.226 8.226 7.644 0.582 RESID 194 (H): N 120.296 120.296 121.801 -1.505 RESID 194 (H): HA 4.236 4.236 4.020 0.216 RESID 194 (H): C 175.962 175.962 176.569 -0.607 RESID 194 (H): CA 59.747 59.747 59.506 0.241 RESID 194 (H): CB 27.919 27.919 29.802 -1.883 RESID 194 (H): H 7.782 7.782 7.361 0.421 RESID 195 (A): N 121.290 121.290 122.049 -0.759 RESID 195 (A): HA 4.156 4.156 3.925 0.231 RESID 195 (A): CA 55.964 55.964 54.991 0.973 RESID 195 (A): CB 18.710 18.710 18.495 0.215 RESID 195 (A): H 8.690 8.690 8.407 0.283 RESID 196 (L): N 114.899 114.899 117.907 -3.008 RESID 196 (L): HA 4.170 4.170 4.090 0.080 RESID 196 (L): C 177.946 177.946 179.451 -1.505 RESID 196 (L): CA 56.228 56.228 57.347 -1.119 RESID 196 (L): CB 39.776 39.776 40.993 -1.217 RESID 196 (L): H 8.715 8.715 8.858 -0.143 RESID 197 (G): N 107.901 107.901 104.952 2.949 RESID 197 (G): C 178.641 178.641 175.672 2.969 RESID 197 (G): CA 47.567 47.567 47.029 0.538 RESID 197 (G): H 7.546 7.546 8.111 -0.565 RESID 198 (H): N 122.017 122.017 119.805 2.212 RESID 198 (H): HA 4.857 4.857 4.529 0.328 RESID 198 (H): C 179.874 179.874 178.403 1.471 RESID 198 (H): CA 58.522 58.522 57.645 0.877 RESID 198 (H): CB 27.546 27.546 29.324 -1.778 RESID 198 (H): H 7.196 7.196 7.295 -0.099 RESID 199 (S): N 118.486 118.486 114.480 4.006 RESID 199 (S): HA 4.490 4.490 4.522 -0.032 RESID 199 (S): C 174.493 174.493 175.454 -0.961 RESID 199 (S): CA 58.173 58.173 60.114 -1.940 RESID 199 (S): CB 63.589 63.589 62.984 0.605 RESID 199 (S): H 7.884 7.884 7.796 0.088 RESID 200 (L): N 114.686 114.686 116.361 -1.675 RESID 200 (L): C 177.720 177.720 177.197 0.523 RESID 200 (L): CA 54.837 54.837 54.589 0.248 RESID 200 (L): CB 42.357 42.357 41.983 0.374 RESID 200 (L): H 7.108 7.108 7.071 0.037 RESID 201 (G): N 108.363 108.363 106.117 2.246 RESID 201 (G): C 174.008 174.008 173.621 0.387 RESID 201 (G): CA 44.414 44.414 45.279 -0.865 RESID 201 (G): H 8.195 8.195 7.882 0.313 RESID 202 (M): N 119.635 119.635 120.539 -0.904 RESID 202 (M): HA 4.473 4.473 4.649 -0.176 RESID 202 (M): C 176.593 176.593 175.030 1.563 RESID 202 (M): CA 54.500 54.500 54.305 0.195 RESID 202 (M): CB 32.161 32.161 33.913 -1.752 RESID 202 (M): H 8.182 8.182 7.497 0.685 RESID 203 (G): N 109.749 109.749 111.081 -1.332 RESID 203 (G): C 174.042 174.042 173.654 0.388 RESID 203 (G): CA 43.004 43.004 43.394 -0.390 RESID 203 (G): H 8.405 8.405 8.316 0.089 RESID 204 (H): N 115.732 115.732 117.463 -1.731 RESID 204 (H): HA 5.400 5.400 4.533 0.867 RESID 204 (H): C 174.430 174.430 174.459 -0.029 RESID 204 (H): CA 54.814 54.814 56.540 -1.726 RESID 204 (H): CB 29.826 29.826 30.763 -0.937 RESID 204 (H): H 8.364 8.364 8.725 -0.361 RESID 205 (S): N 115.484 115.484 114.631 0.853 RESID 205 (S): HA 4.766 4.766 4.599 0.167 RESID 205 (S): C 173.611 173.611 175.391 -1.780 RESID 205 (S): CA 54.729 54.729 56.639 -1.910 RESID 205 (S): CB 65.855 65.855 65.042 0.813 RESID 205 (S): H 7.231 7.231 8.346 -1.115 RESID 206 (S): N 119.263 119.263 119.930 -0.667 RESID 206 (S): HA 3.701 3.701 4.878 -1.177 RESID 206 (S): C 173.635 173.635 174.866 -1.231 RESID 206 (S): CA 63.846 63.846 59.431 4.415 RESID 206 (S): CB 63.764 63.764 63.629 0.135 RESID 206 (S): H 8.289 8.289 8.755 -0.466 RESID 207 (D): N 126.646 126.646 123.637 3.009 RESID 207 (D): HA 4.929 4.929 4.647 0.282 RESID 207 (D): C 174.614 174.614 175.116 -0.502 RESID 207 (D): CA 51.272 51.272 52.682 -1.410 RESID 207 (D): CB 41.288 41.288 42.464 -1.176 RESID 207 (D): H 8.541 8.541 8.059 0.482 RESID 208 (P): HA 3.787 3.787 3.616 0.171 RESID 208 (P): C 177.467 177.467 175.614 1.853 RESID 208 (P): CA 62.836 62.836 63.602 -0.766 RESID 208 (P): CB 31.597 31.597 31.897 -0.300 RESID 209 (N): N 116.020 116.020 114.002 2.018 RESID 209 (N): HA 4.641 4.641 4.671 -0.030 RESID 209 (N): C 174.695 174.695 173.895 0.800 RESID 209 (N): CA 53.220 53.220 51.310 1.910 RESID 209 (N): CB 39.110 39.110 38.081 1.029 RESID 209 (N): H 8.350 8.350 7.915 0.435 RESID 210 (A): N 124.892 124.892 121.733 3.159 RESID 210 (A): HA 4.095 4.095 4.453 -0.358 RESID 210 (A): C 179.495 179.495 178.230 1.265 RESID 210 (A): CA 52.054 52.054 50.912 1.142 RESID 210 (A): CB 19.199 19.199 21.075 -1.876 RESID 210 (A): H 8.193 8.193 7.133 1.060 RESID 211 (V): N 130.402 130.402 123.497 6.905 RESID 211 (V): HA 4.263 4.263 3.880 0.383 RESID 211 (V): C 179.408 179.408 175.900 3.508 RESID 211 (V): CA 65.052 65.052 65.372 -0.320 RESID 211 (V): CB 30.983 30.983 32.154 -1.171 RESID 211 (V): H 11.592 11.592 8.886 2.706 RESID 212 (M): N 113.285 113.285 115.971 -2.686 RESID 212 (M): C 176.996 176.996 174.426 2.570 RESID 212 (M): CA 53.614 53.614 53.804 -0.190 RESID 212 (M): CB 26.975 26.975 31.661 -4.686 RESID 212 (M): H 7.724 7.724 7.570 0.154 RESID 213 (Y): N 129.919 129.919 122.988 6.931 RESID 213 (Y): HA 5.696 5.696 4.492 1.204 RESID 213 (Y): C 178.411 178.411 175.840 2.571 RESID 213 (Y): CA 57.131 57.131 57.018 0.113 RESID 213 (Y): CB 39.167 39.167 38.613 0.554 RESID 213 (Y): H 7.902 7.902 7.374 0.528 RESID 214 (P): HA 3.475 3.475 4.587 -1.112 RESID 214 (P): C 177.694 177.694 176.767 0.927 RESID 214 (P): CA 66.028 66.028 64.303 1.725 RESID 214 (P): CB 32.823 32.823 31.980 0.843 RESID 215 (T): N 104.450 104.450 115.074 -10.624 RESID 215 (T): HA 4.444 4.444 4.407 0.037 RESID 215 (T): C 173.429 173.429 173.292 0.137 RESID 215 (T): CA 60.528 60.528 61.265 -0.737 RESID 215 (T): CB 69.614 69.614 66.838 2.776 RESID 215 (T): H 6.407 6.407 7.529 -1.122 RESID 216 (Y): N 124.618 124.618 125.578 -0.960 RESID 216 (Y): HA 4.232 4.232 4.453 -0.221 RESID 216 (Y): C 175.669 175.669 175.302 0.367 RESID 216 (Y): CA 58.587 58.587 57.887 0.700 RESID 216 (Y): CB 40.891 40.891 39.076 1.815 RESID 216 (Y): H 8.331 8.331 7.924 0.407 RESID 217 (G): N 116.089 116.089 116.258 -0.169 RESID 217 (G): C 173.560 173.560 172.380 1.180 RESID 217 (G): CA 45.318 45.318 45.031 0.287 RESID 217 (G): H 7.695 7.695 8.654 -0.959 RESID 218 (N): N 120.167 120.167 118.379 1.788 RESID 218 (N): HA 4.666 4.666 4.769 -0.103 RESID 218 (N): C 175.343 175.343 174.679 0.664 RESID 218 (N): CA 53.615 53.615 53.711 -0.096 RESID 218 (N): CB 38.546 38.546 39.852 -1.306 RESID 218 (N): H 8.237 8.237 8.285 -0.048 RESID 219 (G): N 109.322 109.322 108.281 1.041 RESID 219 (G): C 172.842 172.842 171.968 0.874 RESID 219 (G): CA 44.718 44.718 45.227 -0.509 RESID 219 (G): H 8.027 8.027 7.686 0.341 RESID 220 (D): N 123.006 123.006 121.722 1.284 RESID 220 (D): H 8.273 8.273 8.180 0.093 RESID 221 (P): C 177.138 177.138 177.512 -0.374 RESID 221 (P): CA 57.063 57.063 62.779 -5.716 RESID 221 (P): CB 31.696 31.696 32.893 -1.197 RESID 222 (Q): N 116.718 116.718 122.371 -5.653 RESID 222 (Q): HA 4.336 4.336 4.280 0.056 RESID 222 (Q): C 176.321 176.321 175.993 0.328 RESID 222 (Q): CA 57.143 57.143 57.681 -0.538 RESID 222 (Q): CB 29.497 29.497 29.245 0.252 RESID 222 (Q): H 8.240 8.240 8.683 -0.443 RESID 223 (N): N 118.368 118.368 116.275 2.093 RESID 223 (N): HA 4.916 4.916 4.923 -0.007 RESID 223 (N): C 173.271 173.271 174.087 -0.816 RESID 223 (N): CA 52.596 52.596 52.239 0.357 RESID 223 (N): CB 39.215 39.215 38.687 0.528 RESID 223 (N): H 7.946 7.946 8.142 -0.196 RESID 224 (F): N 118.429 118.429 118.880 -0.451 RESID 224 (F): HA 4.451 4.451 4.501 -0.050 RESID 224 (F): C 172.897 172.897 175.123 -2.226 RESID 224 (F): CA 58.409 58.409 58.359 0.050 RESID 224 (F): CB 39.701 39.701 39.665 0.036 RESID 224 (F): H 6.992 6.992 7.654 -0.662 RESID 225 (K): N 121.714 121.714 121.586 0.128 RESID 225 (K): HA 4.430 4.430 4.027 0.403 RESID 225 (K): C 174.664 174.664 175.267 -0.603 RESID 225 (K): CA 54.312 54.312 54.490 -0.178 RESID 225 (K): CB 34.727 34.727 35.457 -0.730 RESID 225 (K): H 7.709 7.709 8.146 -0.437 RESID 226 (L): N 119.026 119.026 121.909 -2.883 RESID 226 (L): HA 4.140 4.140 4.114 0.026 RESID 226 (L): C 177.495 177.495 176.566 0.929 RESID 226 (L): CA 55.599 55.599 55.484 0.115 RESID 226 (L): CB 41.281 41.281 42.458 -1.177 RESID 226 (L): H 8.015 8.015 8.145 -0.130 RESID 227 (S): N 120.320 120.320 115.974 4.346 RESID 227 (S): HA 4.600 4.600 4.550 0.050 RESID 227 (S): C 175.492 175.492 175.581 -0.089 RESID 227 (S): CA 57.239 57.239 57.077 0.162 RESID 227 (S): CB 66.278 66.278 64.550 1.728 RESID 227 (S): H 9.654 9.654 7.971 1.683 RESID 228 (Q): N 127.511 127.511 124.347 3.164 RESID 228 (Q): HA 4.694 4.694 3.995 0.699 RESID 228 (Q): H 8.248 8.248 8.853 -0.605 RESID 229 (D): N 124.358 124.358 118.499 5.859 RESID 229 (D): HA 4.374 4.374 4.389 -0.015 RESID 229 (D): C 178.793 178.793 178.012 0.781 RESID 229 (D): CA 58.142 58.142 57.218 0.924 RESID 229 (D): CB 43.242 43.242 40.550 2.692 RESID 229 (D): H 8.138 8.138 8.469 -0.331 RESID 230 (D): N 119.694 119.694 119.713 -0.019 RESID 230 (D): HA 4.422 4.422 4.515 -0.093 RESID 230 (D): C 177.736 177.736 178.661 -0.925 RESID 230 (D): CA 57.922 57.922 57.793 0.129 RESID 230 (D): CB 43.236 43.236 41.296 1.940 RESID 230 (D): H 7.393 7.393 7.491 -0.098 RESID 231 (I): N 120.364 120.364 119.918 0.446 RESID 231 (I): HA 3.665 3.665 3.852 -0.187 RESID 231 (I): C 177.631 177.631 177.630 0.001 RESID 231 (I): CA 65.499 65.499 65.459 0.040 RESID 231 (I): CB 38.513 38.513 38.012 0.501 RESID 231 (I): H 8.115 8.115 8.080 0.035 RESID 232 (K): N 119.156 119.156 120.323 -1.167 RESID 232 (K): HA 4.114 4.114 4.054 0.060 RESID 232 (K): C 180.574 180.574 179.123 1.451 RESID 232 (K): CA 59.560 59.560 59.751 -0.191 RESID 232 (K): CB 31.797 31.797 31.655 0.142 RESID 232 (K): H 8.607 8.607 8.569 0.038 RESID 233 (G): N 106.425 106.425 108.098 -1.673 RESID 233 (G): C 176.098 176.098 175.834 0.264 RESID 233 (G): CA 47.637 47.637 46.825 0.812 RESID 233 (G): H 8.075 8.075 7.742 0.333 RESID 234 (I): N 125.119 125.119 121.934 3.185 RESID 234 (I): C 178.231 178.231 177.431 0.800 RESID 234 (I): CA 61.593 61.593 63.457 -1.864 RESID 234 (I): CB 37.546 37.546 38.290 -0.744 RESID 234 (I): H 8.539 8.539 7.426 1.113 RESID 235 (Q): N 122.877 122.877 119.384 3.493 RESID 235 (Q): HA 4.357 4.357 4.160 0.197 RESID 235 (Q): C 180.105 180.105 178.438 1.667 RESID 235 (Q): CA 57.887 57.887 59.417 -1.530 RESID 235 (Q): CB 27.537 27.537 28.839 -1.302 RESID 235 (Q): H 8.296 8.296 8.338 -0.042 RESID 236 (K): N 123.678 123.678 118.350 5.328 RESID 236 (K): HA 4.082 4.082 4.330 -0.248 RESID 236 (K): C 178.169 178.169 176.916 1.253 RESID 236 (K): CA 59.376 59.376 58.686 0.690 RESID 236 (K): CB 31.978 31.978 31.819 0.159 RESID 236 (K): H 8.024 8.024 7.932 0.092 RESID 237 (L): N 116.873 116.873 118.493 -1.620 RESID 237 (L): HA 3.987 3.987 4.300 -0.313 RESID 237 (L): C 177.893 177.893 177.706 0.187 RESID 237 (L): CA 57.439 57.439 56.356 1.083 RESID 237 (L): CB 43.613 43.613 42.267 1.346 RESID 237 (L): H 6.888 6.888 7.325 -0.437 RESID 238 (Y): N 112.237 112.237 117.619 -5.382 RESID 238 (Y): HA 4.651 4.651 4.495 0.156 RESID 238 (Y): C 176.082 176.082 177.087 -1.005 RESID 238 (Y): CA 59.636 59.636 60.267 -0.631 RESID 238 (Y): CB 41.398 41.398 39.887 1.511 RESID 238 (Y): H 7.445 7.445 8.464 -1.019 RESID 239 (G): N 110.906 110.906 106.826 4.080 RESID 239 (G): C 171.269 171.269 172.915 -1.646 RESID 239 (G): CA 43.886 43.886 45.125 -1.239 RESID 239 (G): H 8.443 8.443 8.066 0.377 RESID 240 (K): N 114.281 114.281 122.510 -8.229 RESID 240 (K): HA 4.738 4.738 4.543 0.195 RESID 240 (K): C 177.527 177.527 177.118 0.409 RESID 240 (K): CA 54.958 54.958 55.655 -0.697 RESID 240 (K): CB 34.275 34.275 33.709 0.566 RESID 240 (K): H 7.873 7.873 8.297 -0.424 RESID 241 (R): N 123.758 123.758 123.239 0.519 RESID 241 (R): HA 3.997 3.997 4.528 -0.531 RESID 241 (R): C 176.026 176.026 175.325 0.701 RESID 241 (R): CA 57.492 57.492 56.026 1.466 RESID 241 (R): CB 30.371 30.371 31.123 -0.752 RESID 241 (R): H 7.742 7.742 8.683 -0.941 RESID 246 (K): HA 4.340 4.340 4.646 -0.306 RESID 246 (K): C 175.403 175.403 175.316 0.087 RESID 246 (K): CA 56.509 56.509 55.308 1.201 RESID 246 (K): CB 32.858 32.858 34.330 -1.472 N HA C CA CB H RESID 3 (E): 0.341 -0.703 -1.544 0.135 -0.437 -0.654 RESID 4 (A): 1.444 0.358 -1.132 -0.294 0.575 0.087 RESID 5 (G): 1.908 ----- -0.846 1.911 ----- -0.360 RESID 6 (G): 0.481 ----- -0.146 0.189 ----- 0.371 RESID 7 (M): -0.188 -0.224 0.665 0.557 -0.961 0.018 RESID 8 (S): 2.992 -0.495 -0.178 1.166 -0.178 0.255 RESID 9 (E): -0.306 0.145 -0.334 0.084 -0.323 0.005 RESID 10 (L): 1.627 ----- 0.028 -0.995 -0.334 -0.289 RESID 11 (Q): 1.425 0.063 -0.130 -0.918 -0.793 0.100 RESID 12 (W): 0.152 0.018 0.697 0.188 -0.476 -0.129 RESID 13 (E): 2.215 ----- 0.645 0.521 -0.780 -0.080 RESID 14 (Q): 1.370 0.386 0.895 0.366 -0.852 -0.200 RESID 15 (A): 1.413 0.204 0.144 -0.249 0.542 0.503 RESID 16 (Q): 0.165 -0.132 -0.087 1.589 -0.092 1.010 RESID 17 (D): 1.338 0.074 -1.111 0.312 0.756 0.249 RESID 18 (Y): 1.778 -0.065 0.706 1.631 2.111 -0.154 RESID 19 (L): -0.755 0.212 2.841 0.254 -0.905 0.841 RESID 20 (K): 7.078 -0.428 0.902 1.722 0.149 0.952 RESID 21 (R): -0.019 -0.482 0.876 1.435 -0.721 0.145 RESID 22 (F): -6.404 0.731 -0.737 -3.622 -0.259 0.085 RESID 23 (Y): -0.251 ----- -2.867 -1.275 -0.314 0.318 RESID 24 (L): 1.990 -0.304 1.982 0.330 -7.812 -0.335 RESID 25 (Y): 0.988 -0.391 0.181 1.025 -1.169 -0.119 RESID 26 (D): 1.849 -0.391 0.036 -1.173 0.517 -0.606 RESID 27 (S): ----- ----- -0.760 -0.741 0.146 ----- RESID 28 (E): 2.070 0.159 0.038 -1.251 1.135 -0.366 RESID 29 (T): -0.336 0.073 0.627 -1.197 0.465 -0.269 RESID 30 (K): ----- 0.196 ----- ----- ----- 0.701 RESID 31 (N): ----- -0.288 ----- ----- -1.743 ----- RESID 32 (A): 3.513 -0.008 -0.659 -1.186 -0.340 -0.244 RESID 33 (N): 0.729 -0.010 -0.727 -1.021 0.386 -0.233 RESID 34 (S): 1.016 0.314 -0.775 -1.619 1.429 -0.380 RESID 35 (L): 2.622 -0.418 0.134 -0.088 -1.177 0.713 RESID 36 (E): 0.342 -0.015 -0.712 0.242 0.155 0.352 RESID 37 (A): -2.213 0.204 2.158 0.097 0.024 0.314 RESID 38 (K): 0.329 0.277 -0.983 -1.495 -0.675 0.100 RESID 39 (L): 3.309 -0.079 0.002 -0.474 -0.447 0.148 RESID 40 (K): -1.309 0.331 0.384 0.340 -0.363 0.282 RESID 41 (E): 2.607 -0.059 -0.126 0.825 0.705 0.035 RESID 42 (M): 2.511 -0.406 -0.723 1.460 -2.267 -0.465 RESID 43 (Q): 1.150 -0.185 -1.092 0.630 -1.912 0.211 RESID 44 (K): 0.528 -0.137 1.625 1.182 0.081 0.725 RESID 45 (F): 3.790 -0.435 0.417 2.179 0.606 0.873 RESID 46 (F): -3.948 0.163 -1.927 0.320 -0.733 0.341 RESID 47 (G): 3.411 ----- 0.503 1.774 ----- -0.322 RESID 48 (L): 2.366 0.262 -2.107 -1.919 0.571 1.133 RESID 49 (P): ----- -0.137 -0.037 -0.406 -0.782 ----- RESID 50 (I): 8.907 0.084 1.076 -1.071 -0.804 0.750 RESID 51 (T): -6.222 0.038 1.327 0.618 0.997 0.251 RESID 52 (G): -1.569 ----- -3.194 0.814 ----- 0.383 RESID 53 (M): -0.980 -0.582 0.276 -0.442 -0.737 0.634 RESID 54 (L): 1.179 -0.791 0.336 -0.674 -0.637 -0.564 RESID 55 (N): -3.738 0.085 0.644 -1.557 1.996 -1.996 RESID 56 (S): 5.288 0.345 0.051 -1.733 0.382 0.211 RESID 57 (R): 0.026 -0.315 0.664 0.084 -0.894 -0.767 RESID 58 (V): -1.442 -0.153 -0.319 0.258 0.736 -0.500 RESID 59 (I): 1.838 -0.213 -0.710 0.622 -0.136 -0.605 RESID 60 (E): -0.714 -0.167 0.846 -0.630 -0.246 0.483 RESID 61 (I): 3.225 -0.399 2.638 0.616 -1.022 -0.275 RESID 62 (M): 4.701 -0.673 -1.458 1.925 -0.778 0.527 RESID 63 (Q): 0.304 0.023 -0.072 -0.175 -0.039 0.135 RESID 64 (K): -0.954 0.037 -0.231 1.105 -1.107 -0.192 RESID 65 (P): ----- -2.024 0.358 -0.470 -0.878 ----- RESID 66 (R): -7.297 -0.096 -0.076 -2.457 3.052 -0.595 RESID 67 (C): 4.559 -0.276 0.094 2.902 -0.988 -0.022 RESID 68 (G): 4.978 ----- -1.247 1.574 ----- 0.438 RESID 69 (V): 5.794 -0.538 -0.222 3.039 -2.965 1.851 RESID 70 (P): ----- 0.375 -1.133 0.660 -0.324 ----- RESID 71 (D): 1.606 -0.351 -0.647 1.825 -2.197 -0.144 RESID 72 (V): -4.924 -0.116 0.130 -0.884 -0.062 -0.943 RESID 73 (A): -2.269 -0.390 1.118 0.589 -0.737 0.265 RESID 74 (E): 2.111 -0.459 1.374 0.762 -1.543 -0.209 RESID 75 (Y): 0.785 0.287 1.681 -1.068 -0.169 -0.647 RESID 76 (S): 3.482 -0.029 0.380 0.296 1.149 0.414 RESID 77 (L): -0.604 -0.046 0.505 1.333 1.625 -0.231 RESID 78 (F): -3.261 0.587 -1.659 -2.301 0.843 0.091 RESID 79 (P): ----- -0.019 0.475 1.415 -0.900 ----- RESID 80 (N): -1.975 0.109 -0.529 -0.898 1.763 -0.460 RESID 81 (S): ----- 0.408 ----- -1.863 -0.504 ----- RESID 82 (P): ----- 0.238 -1.481 -0.410 -0.780 ----- RESID 83 (K): -3.357 -0.305 -1.246 -0.545 1.109 -0.057 RESID 84 (W): -0.985 -0.536 0.071 -1.429 0.609 -0.481 RESID 85 (T): -1.657 0.135 -0.680 0.132 -0.505 0.216 RESID 86 (S): -1.282 0.237 -1.780 -2.112 0.211 -0.631 RESID 87 (K): 0.600 -0.232 ----- 0.680 -0.761 -0.194 RESID 88 (V): 0.219 0.077 0.747 -0.701 -1.360 0.225 RESID 89 (V): 3.704 0.252 1.481 0.280 0.542 -0.128 RESID 90 (T): 0.887 0.393 1.158 -0.254 0.115 0.844 RESID 91 (Y): 2.337 0.091 -1.565 -0.548 0.995 0.494 RESID 92 (R): 0.092 0.007 -0.779 0.073 0.143 -0.530 RESID 93 (I): 0.959 0.339 -0.941 -1.033 -0.894 0.138 RESID 94 (V): -2.544 -0.047 -0.631 -1.298 0.520 0.848 RESID 95 (S): 1.992 0.053 -1.859 -0.674 0.542 -0.203 RESID 96 (Y): -1.756 -0.705 0.979 2.739 0.778 0.237 RESID 97 (T): ----- ----- ----- -2.095 -2.636 ----- RESID 98 (R): 1.303 0.303 1.125 -1.123 -0.025 0.349 RESID 99 (D): 0.611 -0.102 -0.167 0.045 0.262 1.094 RESID 100 (L): -0.540 0.283 -0.524 -1.154 1.751 -0.783 RESID 102 (H): ----- 0.191 0.274 -0.386 -1.333 ----- RESID 103 (I): -3.007 0.387 0.040 -0.948 -0.231 0.199 RESID 104 (T): 2.143 0.044 -1.132 -0.314 -0.499 -0.650 RESID 105 (V): 1.815 0.374 0.271 0.717 -0.382 -0.731 RESID 106 (D): 0.538 -0.104 1.513 0.853 -0.452 0.577 RESID 107 (R): 2.534 0.083 0.975 0.664 0.454 0.491 RESID 108 (L): 0.807 0.145 -0.231 0.391 -0.126 0.986 RESID 109 (V): 3.892 -0.282 -0.709 0.857 -0.340 0.813 RESID 110 (S): -2.445 0.288 0.128 0.022 -0.226 -0.200 RESID 111 (K): 0.401 0.031 0.356 0.648 -0.040 0.275 RESID 112 (A): 3.986 -0.341 0.309 1.260 0.625 0.851 RESID 113 (L): -4.183 -0.293 1.679 -0.262 -1.397 -0.553 RESID 114 (N): -1.302 0.458 -0.288 -0.102 0.544 0.125 RESID 115 (M): 3.087 0.061 -0.508 0.535 -0.531 0.665 RESID 116 (W): -1.508 0.244 0.328 0.617 1.332 -0.650 RESID 117 (G): -1.091 ----- -0.180 0.912 ----- 1.737 RESID 118 (K): -1.302 0.191 0.170 -0.392 0.015 0.217 RESID 119 (E): -3.727 0.462 2.491 -0.793 0.791 0.270 RESID 120 (I): -1.395 0.655 0.461 0.877 2.340 -0.086 RESID 121 (P): ----- 0.280 -2.213 -1.560 -2.330 ----- RESID 122 (L): 1.821 0.156 -2.540 -1.006 2.634 -0.857 RESID 123 (H): 5.304 -0.228 -0.624 -1.056 0.500 -0.559 RESID 124 (F): -2.305 0.298 0.424 -0.359 -0.537 -0.331 RESID 125 (R): 1.181 -0.076 -2.402 -0.537 -0.482 -0.304 RESID 126 (K): 5.852 -0.845 0.653 0.417 -0.569 -0.077 RESID 127 (V): 5.007 0.317 0.208 -1.360 2.207 0.700 RESID 128 (V): -2.990 0.306 -0.161 0.308 0.677 0.354 RESID 129 (W): -1.323 -0.120 -1.744 -1.177 2.500 0.153 RESID 130 (G): -2.971 ----- -0.566 0.034 ----- -0.356 RESID 131 (T): 1.640 -0.327 -0.654 2.308 -0.830 0.077 RESID 132 (A): 5.675 -0.033 -1.006 -1.619 1.320 -0.447 RESID 133 (D): 2.714 -0.200 0.284 1.061 -1.096 -0.202 RESID 134 (I): 4.732 -0.405 -0.957 -0.023 -0.459 0.751 RESID 135 (M): 1.036 -0.288 0.524 1.385 -1.296 -1.604 RESID 136 (I): 1.255 0.634 -0.788 1.100 4.250 0.160 RESID 137 (G): -2.003 ----- -0.958 1.447 ----- 0.522 RESID 138 (F): 0.264 0.321 -0.345 -0.976 0.453 -0.739 RESID 139 (A): -2.798 0.045 -0.705 -1.098 1.637 0.141 RESID 140 (R): -2.207 0.254 -0.964 -0.562 1.410 0.071 RESID 141 (G): 1.614 ----- 0.603 -0.713 ----- -0.225 RESID 142 (A): -0.099 0.035 -0.568 0.756 -0.195 0.426 RESID 143 (H): 5.577 0.613 -1.768 0.423 -1.535 1.011 RESID 144 (G): 4.307 ----- 0.461 1.108 ----- -2.573 RESID 145 (D): -1.051 0.026 0.991 -0.821 0.514 -0.470 RESID 146 (S): 11.403 -0.108 -1.220 0.637 -0.364 0.121 RESID 147 (Y): 4.969 0.619 -3.542 -3.162 1.714 -0.781 RESID 148 (P): ----- 0.595 2.410 1.191 -1.165 ----- RESID 149 (F): 1.853 ----- 1.182 -0.955 0.129 0.471 RESID 150 (D): -0.584 0.470 0.918 -1.357 2.403 -0.363 RESID 151 (G): 1.289 ----- -1.997 -0.298 ----- 0.659 RESID 152 (P): ----- -0.204 1.418 0.574 -0.707 ----- RESID 153 (G): 6.087 ----- 0.942 -0.758 ----- 3.356 RESID 154 (N): -1.730 -0.110 0.152 2.112 -1.370 0.790 RESID 155 (T): 6.738 1.579 3.781 -1.160 2.445 1.186 RESID 156 (L): 1.061 0.295 -0.099 -0.724 1.580 0.170 RESID 157 (A): -0.334 0.552 0.647 -0.565 1.554 -0.193 RESID 158 (H): -6.455 -0.306 -2.273 2.056 -1.227 0.982 RESID 159 (A): -7.543 0.594 -1.407 0.843 2.396 -2.277 RESID 160 (F): -1.328 -0.329 -0.585 1.483 0.489 -0.207 RESID 161 (A): 1.427 -0.117 -0.420 1.527 -2.986 -0.385 RESID 162 (P): ----- -1.029 -2.118 1.630 2.055 ----- RESID 163 (G): -3.394 ----- -1.756 -0.861 ----- -1.861 RESID 165 (G): -5.673 ----- 3.008 -0.871 ----- 1.009 RESID 166 (L): ----- -0.077 -1.130 0.043 -0.496 ----- RESID 167 (G): -1.054 ----- 0.285 2.412 ----- 0.263 RESID 168 (G): 14.150 ----- -1.948 1.205 ----- -0.432 RESID 169 (D): 3.776 ----- -0.001 2.558 -2.751 0.965 RESID 170 (A): -0.442 0.282 -0.480 0.283 0.838 -0.131 RESID 171 (H): -0.846 0.523 -0.765 -2.507 1.594 0.717 RESID 172 (F): 0.072 0.016 -0.041 0.299 0.773 0.125 RESID 173 (D): 1.180 -1.026 0.698 1.348 -0.383 -0.626 RESID 174 (E): 5.094 ----- -0.886 -1.704 1.099 0.859 RESID 175 (D): -1.337 0.085 -0.170 0.509 -1.531 0.076 RESID 176 (E): -2.078 ----- -0.959 -2.059 -4.408 -1.203 RESID 177 (R): 4.116 0.191 0.167 -1.017 -1.607 -0.561 RESID 178 (W): 4.666 -0.260 -0.360 0.781 -0.912 0.370 RESID 179 (T): -0.279 0.407 0.683 -2.784 1.928 0.061 RESID 180 (D): -2.847 -0.729 -2.176 -2.402 -0.202 -0.314 RESID 181 (G): 1.022 ----- -1.253 0.927 ----- -0.010 RESID 182 (S): 0.289 -0.094 0.046 -0.103 0.173 0.459 RESID 183 (S): 2.206 0.070 -1.450 0.833 2.768 0.073 RESID 184 (L): 2.883 -0.131 -0.376 -0.320 -0.785 0.181 RESID 185 (G): 3.788 ----- -1.537 0.353 ----- 0.454 RESID 186 (I): 1.475 -0.257 -0.826 -0.613 0.396 0.610 RESID 187 (N): 0.331 -0.594 -1.070 1.184 0.229 0.343 RESID 188 (F): 2.619 0.196 -2.015 -0.413 -0.097 0.744 RESID 189 (L): 0.381 -0.376 1.196 0.151 -1.404 0.695 RESID 190 (Y): ----- 0.226 0.257 0.307 1.838 ----- RESID 191 (A): -1.180 0.481 1.647 0.670 0.754 -1.016 RESID 192 (A): -0.008 0.045 -0.981 -0.305 -1.964 0.854 RESID 193 (T): 2.844 -0.194 ----- 2.043 -1.167 0.582 RESID 194 (H): -1.505 0.216 -0.607 0.241 -1.883 0.421 RESID 195 (A): -0.759 0.231 ----- 0.973 0.215 0.283 RESID 196 (L): -3.008 0.080 -1.505 -1.119 -1.217 -0.143 RESID 197 (G): 2.949 ----- 2.969 0.538 ----- -0.565 RESID 198 (H): 2.212 0.328 1.471 0.877 -1.778 -0.099 RESID 199 (S): 4.006 -0.032 -0.961 -1.940 0.605 0.088 RESID 200 (L): -1.675 ----- 0.523 0.248 0.374 0.037 RESID 201 (G): 2.246 ----- 0.387 -0.865 ----- 0.313 RESID 202 (M): -0.904 -0.176 1.563 0.195 -1.752 0.685 RESID 203 (G): -1.332 ----- 0.388 -0.390 ----- 0.089 RESID 204 (H): -1.731 0.867 -0.029 -1.726 -0.937 -0.361 RESID 205 (S): 0.853 0.167 -1.780 -1.910 0.813 -1.115 RESID 206 (S): -0.667 -1.177 -1.231 4.415 0.135 -0.466 RESID 207 (D): 3.009 0.282 -0.502 -1.410 -1.176 0.482 RESID 208 (P): ----- 0.171 1.853 -0.766 -0.300 ----- RESID 209 (N): 2.018 -0.030 0.800 1.910 1.029 0.435 RESID 210 (A): 3.159 -0.358 1.265 1.142 -1.876 1.060 RESID 211 (V): 6.905 0.383 3.508 -0.320 -1.171 2.706 RESID 212 (M): -2.686 ----- 2.570 -0.190 -4.686 0.154 RESID 213 (Y): 6.931 1.204 2.571 0.113 0.554 0.528 RESID 214 (P): ----- -1.112 0.927 1.725 0.843 ----- RESID 215 (T): -10.624 0.037 0.137 -0.737 2.776 -1.122 RESID 216 (Y): -0.960 -0.221 0.367 0.700 1.815 0.407 RESID 217 (G): -0.169 ----- 1.180 0.287 ----- -0.959 RESID 218 (N): 1.788 -0.103 0.664 -0.096 -1.306 -0.048 RESID 219 (G): 1.041 ----- 0.874 -0.509 ----- 0.341 RESID 220 (D): 1.284 ----- ----- ----- ----- 0.093 RESID 221 (P): ----- ----- -0.374 -5.716 -1.197 ----- RESID 222 (Q): -5.653 0.056 0.328 -0.538 0.252 -0.443 RESID 223 (N): 2.093 -0.007 -0.816 0.357 0.528 -0.196 RESID 224 (F): -0.451 -0.050 -2.226 0.050 0.036 -0.662 RESID 225 (K): 0.128 0.403 -0.603 -0.178 -0.730 -0.437 RESID 226 (L): -2.883 0.026 0.929 0.115 -1.177 -0.130 RESID 227 (S): 4.346 0.050 -0.089 0.162 1.728 1.683 RESID 228 (Q): 3.164 0.699 ----- ----- ----- -0.605 RESID 229 (D): 5.859 -0.015 0.781 0.924 2.692 -0.331 RESID 230 (D): -0.019 -0.093 -0.925 0.129 1.940 -0.098 RESID 231 (I): 0.446 -0.187 0.001 0.040 0.501 0.035 RESID 232 (K): -1.167 0.060 1.451 -0.191 0.142 0.038 RESID 233 (G): -1.673 ----- 0.264 0.812 ----- 0.333 RESID 234 (I): 3.185 ----- 0.800 -1.864 -0.744 1.113 RESID 235 (Q): 3.493 0.197 1.667 -1.530 -1.302 -0.042 RESID 236 (K): 5.328 -0.248 1.253 0.690 0.159 0.092 RESID 237 (L): -1.620 -0.313 0.187 1.083 1.346 -0.437 RESID 238 (Y): -5.382 0.156 -1.005 -0.631 1.511 -1.019 RESID 239 (G): 4.080 ----- -1.646 -1.239 ----- 0.377 RESID 240 (K): -8.229 0.195 0.409 -0.697 0.566 -0.424 RESID 241 (R): 0.519 -0.531 0.701 1.466 -0.752 -0.941 RESID 246 (K): ----- -0.306 0.087 1.201 -1.472 ----- DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 217 Average Difference: -0.712 +/- 3.240 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 249 Average Difference: -0.005 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 230 Average Difference: 0.045 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.258 ppm Count: 235 Average Difference: 0.001 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 211 Average Difference: 0.082 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.701 ppm Count: 218 Average Difference: -0.061 +/- 0.700 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.361 -0.054 RESID 2 (Q): C 176.492 176.492 175.365 1.127 RESID 2 (Q): CA 56.749 56.749 56.141 0.608 RESID 2 (Q): CB 28.654 28.654 28.227 0.427 RESID 3 (E): N 121.668 121.668 121.834 -0.166 RESID 3 (E): HA 3.789 3.789 4.130 -0.341 RESID 3 (E): C 176.278 176.278 177.934 -1.656 RESID 3 (E): CA 57.059 57.059 58.609 -1.550 RESID 3 (E): CB 29.691 29.691 29.635 0.056 RESID 3 (E): H 8.331 8.331 8.489 -0.158 RESID 4 (A): N 124.493 124.493 121.918 2.575 RESID 4 (A): HA 4.510 4.510 4.118 0.392 RESID 4 (A): C 178.428 178.428 179.660 -1.232 RESID 4 (A): CA 54.677 54.677 54.804 -0.127 RESID 4 (A): CB 18.709 18.709 18.045 0.664 RESID 4 (A): H 8.131 8.131 8.536 -0.405 RESID 5 (G): N 108.204 108.204 106.284 1.920 RESID 5 (G): C 174.858 174.858 175.697 -0.839 RESID 5 (G): CA 47.661 47.661 45.791 1.870 RESID 5 (G): H 8.279 8.279 8.500 -0.221 RESID 6 (G): N 108.820 108.820 108.694 0.126 RESID 6 (G): C 174.189 174.189 174.449 -0.260 RESID 6 (G): CA 44.413 44.413 44.142 0.271 RESID 6 (G): H 8.246 8.246 7.724 0.522 RESID 7 (M): N 119.938 119.938 119.312 0.626 RESID 7 (M): HA 4.659 4.659 4.640 0.019 RESID 7 (M): C 176.191 176.191 175.132 1.059 RESID 7 (M): CA 54.799 54.799 55.337 -0.538 RESID 7 (M): CB 33.046 33.046 34.582 -1.536 RESID 7 (M): H 8.005 8.005 7.680 0.325 RESID 8 (S): N 118.919 118.919 116.314 2.605 RESID 8 (S): HA 4.239 4.239 4.748 -0.509 RESID 8 (S): C 174.949 174.949 175.149 -0.200 RESID 8 (S): CA 58.160 58.160 57.032 1.128 RESID 8 (S): CB 65.440 65.440 64.680 0.760 RESID 8 (S): H 8.731 8.731 8.246 0.485 RESID 9 (E): N 122.442 122.442 121.611 0.831 RESID 9 (E): HA 4.321 4.321 4.064 0.257 RESID 9 (E): C 178.604 178.604 178.989 -0.385 RESID 9 (E): CA 59.467 59.467 59.551 -0.084 RESID 9 (E): CB 29.176 29.176 29.109 0.067 RESID 9 (E): H 8.901 8.901 8.950 -0.049 RESID 10 (L): N 120.568 120.568 118.191 2.377 RESID 10 (L): C 179.307 179.307 179.319 -0.012 RESID 10 (L): CA 57.480 57.480 57.740 -0.260 RESID 10 (L): CB 41.575 41.575 41.469 0.105 RESID 10 (L): H 8.020 8.020 8.097 -0.077 RESID 11 (Q): N 119.930 119.930 118.817 1.113 RESID 11 (Q): HA 4.134 4.134 4.079 0.055 RESID 11 (Q): C 178.330 178.330 178.444 -0.114 RESID 11 (Q): CA 58.818 58.818 58.615 0.202 RESID 11 (Q): CB 27.864 27.864 28.389 -0.525 RESID 11 (Q): H 7.811 7.811 7.742 0.069 RESID 12 (W): N 121.031 121.031 120.609 0.422 RESID 12 (W): HA 4.414 4.414 4.374 0.040 RESID 12 (W): C 178.874 178.874 177.754 1.120 RESID 12 (W): CA 60.507 60.507 60.295 0.212 RESID 12 (W): CB 29.387 29.387 29.844 -0.457 RESID 12 (W): H 8.205 8.205 8.487 -0.282 RESID 13 (E): N 121.877 121.877 119.629 2.248 RESID 13 (E): C 179.425 179.425 179.219 0.206 RESID 13 (E): CA 60.037 60.037 59.921 0.116 RESID 13 (E): CB 28.922 28.922 29.459 -0.537 RESID 13 (E): H 8.434 8.434 8.054 0.380 RESID 14 (Q): N 120.449 120.449 119.179 1.270 RESID 14 (Q): HA 4.238 4.238 4.044 0.194 RESID 14 (Q): C 179.210 179.210 178.088 1.122 RESID 14 (Q): CA 58.882 58.882 58.826 0.056 RESID 14 (Q): CB 27.750 27.750 28.437 -0.687 RESID 14 (Q): H 8.124 8.124 7.892 0.232 RESID 15 (A): N 123.114 123.114 120.999 2.115 RESID 15 (A): HA 4.390 4.390 3.682 0.708 RESID 15 (A): C 179.352 179.352 179.404 -0.052 RESID 15 (A): CA 54.965 54.965 55.026 -0.061 RESID 15 (A): CB 18.663 18.663 18.139 0.524 RESID 15 (A): H 8.344 8.344 7.383 0.961 RESID 16 (Q): N 117.718 117.718 116.619 1.099 RESID 16 (Q): HA 3.782 3.782 3.924 -0.142 RESID 16 (Q): C 177.719 177.719 178.320 -0.601 RESID 16 (Q): CA 60.281 60.281 58.674 1.607 RESID 16 (Q): CB 28.536 28.536 28.592 -0.056 RESID 16 (Q): H 8.500 8.500 7.441 1.059 RESID 17 (D): N 120.040 120.040 120.251 -0.211 RESID 17 (D): HA 4.536 4.536 4.402 0.134 RESID 17 (D): C 177.630 177.630 178.315 -0.685 RESID 17 (D): CA 57.805 57.805 57.684 0.121 RESID 17 (D): CB 41.864 41.864 40.993 0.871 RESID 17 (D): H 7.871 7.871 7.619 0.252 RESID 18 (Y): N 122.465 122.465 119.614 2.851 RESID 18 (Y): HA 4.190 4.190 4.206 -0.016 RESID 18 (Y): C 178.439 178.439 177.983 0.456 RESID 18 (Y): CA 61.846 61.846 60.819 1.027 RESID 18 (Y): CB 39.940 39.940 38.130 1.810 RESID 18 (Y): H 8.244 8.244 8.282 -0.038 RESID 19 (L): N 117.635 117.635 117.069 0.566 RESID 19 (L): HA 4.132 4.132 3.807 0.325 RESID 19 (L): C 180.940 180.940 177.601 3.339 RESID 19 (L): CA 57.505 57.505 56.410 1.095 RESID 19 (L): CB 40.598 40.598 41.646 -1.048 RESID 19 (L): H 8.713 8.713 7.534 1.179 RESID 20 (K): N 124.594 124.594 118.009 6.585 RESID 20 (K): HA 4.084 4.084 4.176 -0.092 RESID 20 (K): C 178.387 178.387 178.337 0.050 RESID 20 (K): CA 59.805 59.805 58.683 1.122 RESID 20 (K): CB 32.456 32.456 32.581 -0.125 RESID 20 (K): H 8.815 8.815 7.639 1.176 RESID 21 (R): N 117.535 117.535 118.102 -0.567 RESID 21 (R): HA 3.719 3.719 4.619 -0.900 RESID 21 (R): C 178.498 178.498 178.637 -0.139 RESID 21 (R): CA 59.244 59.244 58.175 1.069 RESID 21 (R): CB 29.441 29.441 29.419 0.022 RESID 21 (R): H 7.810 7.810 7.330 0.480 RESID 22 (F): N 112.113 112.113 119.458 -7.345 RESID 22 (F): HA 4.911 4.911 4.073 0.838 RESID 22 (F): C 174.875 174.875 174.746 0.129 RESID 22 (F): CA 57.475 57.475 60.706 -3.231 RESID 22 (F): CB 39.169 39.169 39.157 0.012 RESID 22 (F): H 8.010 8.010 7.422 0.588 RESID 23 (Y): N 116.187 116.187 115.475 0.712 RESID 23 (Y): C 173.455 173.455 175.299 -1.844 RESID 23 (Y): CA 58.427 58.427 55.127 3.300 RESID 23 (Y): CB 39.529 39.529 37.136 2.393 RESID 23 (Y): H 7.680 7.680 7.159 0.521 RESID 24 (L): N 115.570 115.570 115.935 -0.365 RESID 24 (L): HA 4.150 4.150 3.577 0.573 RESID 24 (L): C 176.661 176.661 176.030 0.631 RESID 24 (L): CA 56.152 56.152 55.070 1.082 RESID 24 (L): CB 36.863 36.863 41.073 -4.210 RESID 24 (L): H 7.238 7.238 7.410 -0.172 RESID 25 (Y): N 119.901 119.901 123.391 -3.490 RESID 25 (Y): HA 4.359 4.359 4.635 -0.276 RESID 25 (Y): C 173.784 173.784 174.950 -1.166 RESID 25 (Y): CA 58.247 58.247 57.994 0.253 RESID 25 (Y): CB 39.079 39.079 37.708 1.371 RESID 25 (Y): H 7.845 7.845 8.384 -0.539 RESID 26 (D): N 129.338 129.338 125.794 3.544 RESID 26 (D): HA 4.451 4.451 5.061 -0.610 RESID 26 (D): C 175.282 175.282 176.001 -0.719 RESID 26 (D): CA 52.433 52.433 53.759 -1.326 RESID 26 (D): CB 41.249 41.249 43.248 -1.999 RESID 26 (D): H 8.108 8.108 7.989 0.119 RESID 27 (S): C 175.204 175.204 176.204 -1.000 RESID 27 (S): CA 59.424 59.424 59.017 0.407 RESID 27 (S): CB 63.535 63.535 62.922 0.613 RESID 28 (E): N 122.058 122.058 121.088 0.970 RESID 28 (E): HA 4.325 4.325 4.073 0.252 RESID 28 (E): C 177.073 177.073 177.577 -0.504 RESID 28 (E): CA 57.212 57.212 58.904 -1.692 RESID 28 (E): CB 29.570 29.570 29.493 0.077 RESID 28 (E): H 8.255 8.255 8.673 -0.418 RESID 29 (T): N 114.161 114.161 114.007 0.154 RESID 29 (T): HA 4.260 4.260 4.205 0.055 RESID 29 (T): C 174.591 174.591 175.166 -0.575 RESID 29 (T): CA 61.976 61.976 63.546 -1.570 RESID 29 (T): CB 69.385 69.385 68.871 0.514 RESID 29 (T): H 7.498 7.498 7.525 -0.027 RESID 30 (K): HA 4.218 4.218 3.976 0.242 RESID 30 (K): H 8.218 8.218 8.000 0.218 RESID 31 (N): HA 4.424 4.424 4.452 -0.028 RESID 31 (N): CB 39.133 39.133 39.028 0.105 RESID 32 (A): N 126.484 126.484 124.445 2.039 RESID 32 (A): HA 4.296 4.296 4.130 0.166 RESID 32 (A): C 178.012 178.012 178.357 -0.345 RESID 32 (A): CA 53.760 53.760 54.516 -0.756 RESID 32 (A): CB 18.770 18.770 19.148 -0.378 RESID 32 (A): H 8.411 8.411 8.584 -0.173 RESID 33 (N): N 116.885 116.885 115.242 1.643 RESID 33 (N): HA 4.698 4.698 4.565 0.133 RESID 33 (N): C 176.240 176.240 176.418 -0.178 RESID 33 (N): CA 54.187 54.187 55.595 -1.408 RESID 33 (N): CB 38.585 38.585 38.816 -0.231 RESID 33 (N): H 8.309 8.309 8.036 0.273 RESID 34 (S): N 116.836 116.836 115.442 1.394 RESID 34 (S): HA 4.544 4.544 4.423 0.121 RESID 34 (S): C 175.253 175.253 175.772 -0.519 RESID 34 (S): CA 59.583 59.583 60.040 -0.457 RESID 34 (S): CB 63.919 63.919 63.363 0.556 RESID 34 (S): H 8.115 8.115 7.463 0.652 RESID 35 (L): N 125.355 125.355 124.264 1.091 RESID 35 (L): HA 3.576 3.576 4.050 -0.474 RESID 35 (L): C 177.973 177.973 177.434 0.539 RESID 35 (L): CA 58.497 58.497 58.252 0.245 RESID 35 (L): CB 40.692 40.692 41.743 -1.051 RESID 35 (L): H 8.312 8.312 7.288 1.024 RESID 36 (E): N 119.201 119.201 119.483 -0.282 RESID 36 (E): HA 3.914 3.914 3.921 -0.007 RESID 36 (E): C 178.141 178.141 178.758 -0.617 RESID 36 (E): CA 59.659 59.659 59.389 0.270 RESID 36 (E): CB 29.313 29.313 28.558 0.755 RESID 36 (E): H 8.225 8.225 8.162 0.063 RESID 37 (A): N 120.746 120.746 122.363 -1.617 RESID 37 (A): HA 4.079 4.079 4.116 -0.037 RESID 37 (A): C 181.485 181.485 179.850 1.635 RESID 37 (A): CA 55.459 55.459 54.752 0.707 RESID 37 (A): CB 18.167 18.167 18.212 -0.045 RESID 37 (A): H 7.917 7.917 7.985 -0.068 RESID 38 (K): N 119.326 119.326 119.626 -0.300 RESID 38 (K): HA 4.331 4.331 4.196 0.135 RESID 38 (K): C 177.946 177.946 179.186 -1.240 RESID 38 (K): CA 57.704 57.704 59.089 -1.385 RESID 38 (K): CB 31.800 31.800 32.672 -0.873 RESID 38 (K): H 8.216 8.216 7.892 0.324 RESID 39 (L): N 122.736 122.736 119.379 3.357 RESID 39 (L): HA 3.941 3.941 3.976 -0.035 RESID 39 (L): C 178.819 178.819 178.813 0.006 RESID 39 (L): CA 58.081 58.081 58.274 -0.193 RESID 39 (L): CB 40.628 40.628 41.324 -0.696 RESID 39 (L): H 8.666 8.666 8.749 -0.083 RESID 40 (K): N 118.411 118.411 119.212 -0.801 RESID 40 (K): HA 4.638 4.638 3.947 0.691 RESID 40 (K): C 179.329 179.329 178.441 0.888 RESID 40 (K): CA 60.133 60.133 59.801 0.332 RESID 40 (K): CB 31.785 31.785 32.193 -0.408 RESID 40 (K): H 8.227 8.227 7.918 0.309 RESID 41 (E): N 121.329 121.329 118.291 3.038 RESID 41 (E): HA 4.093 4.093 4.122 -0.029 RESID 41 (E): C 178.989 178.989 179.056 -0.067 RESID 41 (E): CA 59.760 59.760 58.993 0.767 RESID 41 (E): CB 29.836 29.836 28.787 1.049 RESID 41 (E): H 7.718 7.718 7.640 0.078 RESID 42 (M): N 123.817 123.817 120.529 3.288 RESID 42 (M): HA 4.107 4.107 4.389 -0.282 RESID 42 (M): C 177.719 177.719 178.286 -0.567 RESID 42 (M): CA 59.912 59.912 58.819 1.093 RESID 42 (M): CB 30.506 30.506 32.739 -2.233 RESID 42 (M): H 7.657 7.657 7.588 0.069 RESID 43 (Q): N 119.998 119.998 118.325 1.673 RESID 43 (Q): HA 3.805 3.805 4.067 -0.262 RESID 43 (Q): C 177.604 177.604 178.925 -1.321 RESID 43 (Q): CA 59.965 59.965 58.729 1.236 RESID 43 (Q): CB 26.555 26.555 27.662 -1.107 RESID 43 (Q): H 8.910 8.910 7.954 0.956 RESID 44 (K): N 119.165 119.165 119.212 -0.047 RESID 44 (K): HA 4.055 4.055 4.242 -0.187 RESID 44 (K): C 179.991 179.991 179.123 0.868 RESID 44 (K): CA 59.561 59.561 58.270 1.291 RESID 44 (K): CB 32.298 32.298 32.088 0.210 RESID 44 (K): H 8.507 8.507 7.536 0.971 RESID 45 (F): N 123.602 123.602 120.304 3.298 RESID 45 (F): HA 3.901 3.901 4.329 -0.427 RESID 45 (F): C 177.606 177.606 176.728 0.878 RESID 45 (F): CA 63.034 63.034 60.800 2.235 RESID 45 (F): CB 39.866 39.866 39.474 0.392 RESID 45 (F): H 8.445 8.445 7.749 0.696 RESID 46 (F): N 112.715 112.715 116.458 -3.743 RESID 46 (F): HA 4.597 4.597 4.398 0.199 RESID 46 (F): C 175.285 175.285 177.266 -1.981 RESID 46 (F): CA 60.675 60.675 60.757 -0.082 RESID 46 (F): CB 39.459 39.459 40.751 -1.292 RESID 46 (F): H 8.272 8.272 8.599 -0.327 RESID 47 (G): N 110.438 110.438 107.405 3.033 RESID 47 (G): C 174.935 174.935 174.176 0.759 RESID 47 (G): CA 47.011 47.011 45.351 1.660 RESID 47 (G): H 7.926 7.926 8.400 -0.474 RESID 48 (L): N 121.830 121.830 119.141 2.689 RESID 48 (L): HA 4.924 4.924 4.644 0.280 RESID 48 (L): C 174.009 174.009 175.915 -1.906 RESID 48 (L): CA 51.835 51.835 53.416 -1.581 RESID 48 (L): CB 41.463 41.463 40.987 0.476 RESID 48 (L): H 8.762 8.762 7.629 1.133 RESID 49 (P): HA 4.238 4.238 4.399 -0.161 RESID 49 (P): C 176.874 176.874 176.787 0.087 RESID 49 (P): CA 63.518 63.518 63.730 -0.212 RESID 49 (P): CB 31.079 31.079 31.895 -0.816 RESID 50 (I): N 126.859 126.859 118.289 8.570 RESID 50 (I): HA 4.101 4.101 4.045 0.056 RESID 50 (I): C 176.540 176.540 175.590 0.950 RESID 50 (I): CA 60.956 60.956 62.116 -1.160 RESID 50 (I): CB 36.393 36.393 37.111 -0.718 RESID 50 (I): H 8.548 8.548 7.849 0.699 RESID 51 (T): N 116.443 116.443 118.318 -1.875 RESID 51 (T): HA 4.584 4.584 4.511 0.073 RESID 51 (T): C 176.672 176.672 175.317 1.355 RESID 51 (T): CA 60.979 60.979 60.774 0.205 RESID 51 (T): CB 71.505 71.505 70.588 0.917 RESID 51 (T): H 8.001 8.001 7.764 0.237 RESID 52 (G): N 112.719 112.719 111.130 1.589 RESID 52 (G): C 170.609 170.609 174.676 -4.067 RESID 52 (G): CA 46.746 46.746 45.922 0.824 RESID 52 (G): H 9.499 9.499 8.604 0.895 RESID 53 (M): N 116.621 116.621 118.377 -1.756 RESID 53 (M): HA 4.023 4.023 4.546 -0.523 RESID 53 (M): C 174.695 174.695 174.719 -0.024 RESID 53 (M): CA 53.460 53.460 54.908 -1.448 RESID 53 (M): CB 35.408 35.408 34.414 0.994 RESID 53 (M): H 7.993 7.993 7.446 0.547 RESID 54 (L): N 122.679 122.679 121.967 0.712 RESID 54 (L): HA 3.751 3.751 4.245 -0.494 RESID 54 (L): C 174.784 174.784 174.490 0.294 RESID 54 (L): CA 55.301 55.301 55.245 0.056 RESID 54 (L): CB 42.010 42.010 42.424 -0.414 RESID 54 (L): H 7.940 7.940 8.331 -0.391 RESID 55 (N): N 115.797 115.797 118.440 -2.643 RESID 55 (N): HA 4.749 4.749 4.699 0.050 RESID 55 (N): C 175.459 175.459 175.126 0.333 RESID 55 (N): CA 51.843 51.843 53.812 -1.969 RESID 55 (N): CB 40.357 40.357 39.386 0.971 RESID 55 (N): H 6.543 6.543 8.279 -1.736 RESID 56 (S): N 121.507 121.507 115.635 5.872 RESID 56 (S): HA 4.638 4.638 4.408 0.230 RESID 56 (S): C 175.727 175.727 175.698 0.029 RESID 56 (S): CA 57.932 57.932 60.239 -2.307 RESID 56 (S): CB 63.786 63.786 63.524 0.262 RESID 56 (S): H 8.213 8.213 8.049 0.164 RESID 57 (R): N 122.951 122.951 120.961 1.990 RESID 57 (R): HA 4.201 4.201 4.311 -0.110 RESID 57 (R): C 178.560 178.560 178.293 0.267 RESID 57 (R): CA 58.432 58.432 58.543 -0.111 RESID 57 (R): CB 29.105 29.105 29.794 -0.689 RESID 57 (R): H 7.895 7.895 8.591 -0.696 RESID 58 (V): N 118.778 118.778 120.374 -1.596 RESID 58 (V): HA 3.331 3.331 3.528 -0.197 RESID 58 (V): C 177.370 177.370 177.514 -0.144 RESID 58 (V): CA 66.382 66.382 66.107 0.275 RESID 58 (V): CB 32.209 32.209 31.092 1.117 RESID 58 (V): H 7.583 7.583 8.071 -0.488 RESID 59 (I): N 119.159 119.159 117.302 1.857 RESID 59 (I): HA 3.413 3.413 3.619 -0.206 RESID 59 (I): C 177.067 177.067 177.991 -0.924 RESID 59 (I): CA 63.633 63.633 62.773 0.860 RESID 59 (I): CB 36.696 36.696 36.740 -0.045 RESID 59 (I): H 7.323 7.323 7.989 -0.666 RESID 60 (E): N 119.367 119.367 120.072 -0.705 RESID 60 (E): HA 3.738 3.738 3.948 -0.210 RESID 60 (E): C 179.978 179.978 179.142 0.836 RESID 60 (E): CA 59.258 59.258 59.845 -0.587 RESID 60 (E): CB 29.388 29.388 29.327 0.061 RESID 60 (E): H 7.879 7.879 7.484 0.395 RESID 61 (I): N 118.816 118.816 115.367 3.449 RESID 61 (I): HA 3.439 3.439 3.979 -0.540 RESID 61 (I): C 179.033 179.033 176.741 2.292 RESID 61 (I): CA 64.838 64.838 63.616 1.222 RESID 61 (I): CB 36.899 36.899 37.711 -0.812 RESID 61 (I): H 7.246 7.246 7.477 -0.231 RESID 62 (M): N 119.986 119.986 117.091 2.895 RESID 62 (M): HA 3.444 3.444 3.997 -0.553 RESID 62 (M): C 176.185 176.185 177.904 -1.719 RESID 62 (M): CA 59.014 59.014 58.055 0.959 RESID 62 (M): CB 31.250 31.250 32.553 -1.304 RESID 62 (M): H 7.835 7.835 7.230 0.605 RESID 63 (Q): N 116.163 116.163 114.265 1.898 RESID 63 (Q): HA 4.278 4.278 4.306 -0.028 RESID 63 (Q): C 176.727 176.727 176.636 0.091 RESID 63 (Q): CA 56.138 56.138 56.299 -0.161 RESID 63 (Q): CB 29.066 29.066 29.596 -0.530 RESID 63 (Q): H 7.454 7.454 7.491 -0.037 RESID 64 (K): N 121.430 121.430 122.153 -0.723 RESID 64 (K): HA 4.543 4.543 4.479 0.064 RESID 64 (K): C 174.724 174.724 174.795 -0.071 RESID 64 (K): CA 55.517 55.517 54.264 1.253 RESID 64 (K): CB 31.597 31.597 32.491 -0.894 RESID 64 (K): H 7.483 7.483 7.539 -0.056 RESID 65 (P): HA 2.436 2.436 4.643 -2.207 RESID 65 (P): C 176.158 176.158 176.529 -0.371 RESID 65 (P): CA 62.888 62.888 62.889 -0.001 RESID 65 (P): CB 31.833 31.833 32.497 -0.664 RESID 66 (R): N 112.697 112.697 120.158 -7.461 RESID 66 (R): HA 4.408 4.408 4.486 -0.078 RESID 66 (R): C 174.478 174.478 174.486 -0.008 RESID 66 (R): CA 54.636 54.636 56.909 -2.273 RESID 66 (R): CB 34.673 34.673 31.686 2.987 RESID 66 (R): H 8.146 8.146 8.796 -0.650 RESID 67 (C): N 121.740 121.740 117.175 4.565 RESID 67 (C): HA 4.440 4.440 4.813 -0.373 RESID 67 (C): C 175.659 175.659 175.702 -0.043 RESID 67 (C): CA 59.195 59.195 56.514 2.681 RESID 67 (C): CB 30.206 30.206 31.146 -0.940 RESID 67 (C): H 7.757 7.757 7.901 -0.144 RESID 68 (G): N 116.217 116.217 112.409 3.808 RESID 68 (G): C 172.210 172.210 173.931 -1.721 RESID 68 (G): CA 46.559 46.559 44.889 1.670 RESID 68 (G): H 9.704 9.704 9.196 0.508 RESID 69 (V): N 126.372 126.372 120.774 5.598 RESID 69 (V): HA 3.831 3.831 4.412 -0.581 RESID 69 (V): C 173.538 173.538 173.932 -0.394 RESID 69 (V): CA 61.368 61.368 58.336 3.032 RESID 69 (V): CB 32.523 32.523 34.788 -2.265 RESID 69 (V): H 9.113 9.113 7.294 1.819 RESID 70 (P): HA 4.950 4.950 4.578 0.372 RESID 70 (P): C 175.019 175.019 176.094 -1.075 RESID 70 (P): CA 63.348 63.348 62.714 0.634 RESID 70 (P): CB 32.358 32.358 32.560 -0.202 RESID 71 (D): N 118.986 118.986 118.566 0.420 RESID 71 (D): HA 4.433 4.433 4.923 -0.490 RESID 71 (D): C 175.166 175.166 175.222 -0.056 RESID 71 (D): CA 55.368 55.368 53.617 1.751 RESID 71 (D): CB 39.864 39.864 41.635 -1.771 RESID 71 (D): H 8.054 8.054 8.258 -0.204 RESID 72 (V): N 112.953 112.953 114.741 -1.788 RESID 72 (V): HA 4.296 4.296 4.425 -0.129 RESID 72 (V): C 174.330 174.330 174.416 -0.086 RESID 72 (V): CA 59.645 59.645 61.055 -1.410 RESID 72 (V): CB 33.872 33.872 33.067 0.805 RESID 72 (V): H 6.430 6.430 7.677 -1.247 RESID 73 (A): N 125.869 125.869 130.204 -4.335 RESID 73 (A): HA 4.305 4.305 4.573 -0.268 RESID 73 (A): C 177.382 177.382 175.634 1.748 RESID 73 (A): CA 52.049 52.049 51.584 0.465 RESID 73 (A): CB 19.951 19.951 20.827 -0.876 RESID 73 (A): H 8.177 8.177 8.482 -0.305 RESID 74 (E): N 120.724 120.724 119.615 1.109 RESID 74 (E): HA 4.103 4.103 4.392 -0.289 RESID 74 (E): C 176.246 176.246 174.122 2.124 RESID 74 (E): CA 56.792 56.792 55.364 1.429 RESID 74 (E): CB 29.785 29.785 31.563 -1.778 RESID 74 (E): H 8.381 8.381 8.575 -0.194 RESID 75 (Y): N 121.473 121.473 122.737 -1.264 RESID 75 (Y): HA 4.445 4.445 4.177 0.268 RESID 75 (Y): C 175.633 175.633 174.602 1.031 RESID 75 (Y): CA 58.327 58.327 58.164 0.163 RESID 75 (Y): CB 38.413 38.413 38.900 -0.487 RESID 75 (Y): H 8.065 8.065 8.473 -0.408 RESID 76 (S): N 117.860 117.860 120.702 -2.842 RESID 76 (S): HA 3.886 3.886 4.418 -0.532 RESID 76 (S): C 173.859 173.859 173.188 0.671 RESID 76 (S): CA 58.250 58.250 58.272 -0.022 RESID 76 (S): CB 64.117 64.117 63.975 0.142 RESID 76 (S): H 7.748 7.748 8.512 -0.764 RESID 77 (L): N 123.789 123.789 121.547 2.242 RESID 77 (L): HA 4.146 4.146 4.060 0.086 RESID 77 (L): C 176.451 176.451 175.382 1.069 RESID 77 (L): CA 55.464 55.464 55.788 -0.324 RESID 77 (L): CB 41.957 41.957 41.320 0.637 RESID 77 (L): H 7.979 7.979 8.617 -0.638 RESID 78 (F): N 119.275 119.275 119.346 -0.071 RESID 78 (F): HA 4.876 4.876 4.726 0.150 RESID 78 (F): C 173.844 173.844 175.230 -1.386 RESID 78 (F): CA 55.372 55.372 55.210 0.162 RESID 78 (F): CB 39.164 39.164 39.136 0.028 RESID 78 (F): H 7.827 7.827 7.843 -0.016 RESID 79 (P): HA 4.356 4.356 4.565 -0.209 RESID 79 (P): C 176.433 176.433 175.384 1.049 RESID 79 (P): CA 63.850 63.850 62.578 1.272 RESID 79 (P): CB 31.692 31.692 32.749 -1.057 RESID 80 (N): N 118.057 118.057 119.432 -1.375 RESID 80 (N): HA 4.647 4.647 4.871 -0.224 RESID 80 (N): C 174.305 174.305 175.363 -1.058 RESID 80 (N): CA 52.860 52.860 52.818 0.042 RESID 80 (N): CB 39.583 39.583 39.504 0.079 RESID 80 (N): H 8.068 8.068 8.361 -0.293 RESID 81 (S): HA 4.565 4.565 4.393 0.172 RESID 81 (S): CA 56.800 56.800 58.179 -1.379 RESID 81 (S): CB 63.128 63.128 63.048 0.080 RESID 82 (P): HA 4.461 4.461 4.431 0.030 RESID 82 (P): C 174.589 174.589 176.379 -1.790 RESID 82 (P): CA 63.646 63.646 64.504 -0.858 RESID 82 (P): CB 31.254 31.254 32.085 -0.831 RESID 83 (K): N 114.578 114.578 119.034 -4.456 RESID 83 (K): HA 4.153 4.153 4.640 -0.487 RESID 83 (K): C 175.308 175.308 177.755 -2.447 RESID 83 (K): CA 54.407 54.407 56.003 -1.596 RESID 83 (K): CB 34.418 34.418 32.608 1.810 RESID 83 (K): H 7.356 7.356 7.656 -0.300 RESID 84 (W): N 122.455 122.455 124.930 -2.475 RESID 84 (W): HA 4.020 4.020 4.606 -0.586 RESID 84 (W): C 177.636 177.636 177.349 0.287 RESID 84 (W): CA 57.471 57.471 57.724 -0.253 RESID 84 (W): CB 30.318 30.318 28.115 2.203 RESID 84 (W): H 8.050 8.050 8.405 -0.355 RESID 85 (T): N 113.501 113.501 116.138 -2.637 RESID 85 (T): HA 4.573 4.573 4.500 0.073 RESID 85 (T): C 174.757 174.757 174.866 -0.109 RESID 85 (T): CA 62.130 62.130 61.507 0.623 RESID 85 (T): CB 69.107 69.107 69.299 -0.192 RESID 85 (T): H 8.861 8.861 8.495 0.366 RESID 86 (S): N 117.270 117.270 118.075 -0.805 RESID 86 (S): HA 4.741 4.741 4.487 0.254 RESID 86 (S): C 173.457 173.457 174.631 -1.174 RESID 86 (S): CA 56.739 56.739 58.669 -1.930 RESID 86 (S): CB 64.717 64.717 63.986 0.731 RESID 86 (S): H 7.743 7.743 7.902 -0.159 RESID 87 (K): N 120.329 120.329 119.850 0.479 RESID 87 (K): HA 4.229 4.229 4.205 0.024 RESID 87 (K): CA 57.592 57.592 57.761 -0.169 RESID 87 (K): CB 32.123 32.123 32.612 -0.489 RESID 87 (K): H 8.285 8.285 8.414 -0.129 RESID 88 (V): N 117.531 117.531 116.503 1.028 RESID 88 (V): HA 4.655 4.655 4.865 -0.210 RESID 88 (V): C 174.868 174.868 173.880 0.988 RESID 88 (V): CA 60.095 60.095 60.248 -0.153 RESID 88 (V): CB 33.695 33.695 35.048 -1.353 RESID 88 (V): H 7.428 7.428 7.333 0.095 RESID 89 (V): N 131.452 131.452 124.528 6.924 RESID 89 (V): HA 4.159 4.159 4.359 -0.200 RESID 89 (V): C 175.758 175.758 175.051 0.707 RESID 89 (V): CA 60.721 60.721 60.410 0.311 RESID 89 (V): CB 34.173 34.173 33.962 0.211 RESID 89 (V): H 8.603 8.603 8.392 0.211 RESID 90 (T): N 118.206 118.206 116.301 1.905 RESID 90 (T): HA 5.649 5.649 5.642 0.007 RESID 90 (T): C 174.579 174.579 173.772 0.807 RESID 90 (T): CA 58.959 58.959 59.264 -0.305 RESID 90 (T): CB 72.288 72.288 72.522 -0.234 RESID 90 (T): H 9.021 9.021 8.130 0.891 RESID 91 (Y): N 118.117 118.117 115.731 2.386 RESID 91 (Y): HA 5.698 5.698 5.564 0.134 RESID 91 (Y): C 171.233 171.233 172.772 -1.539 RESID 91 (Y): CA 55.432 55.432 55.884 -0.452 RESID 91 (Y): CB 42.260 42.260 41.082 1.178 RESID 91 (Y): H 8.555 8.555 8.039 0.516 RESID 92 (R): N 120.252 120.252 120.031 0.221 RESID 92 (R): HA 4.697 4.697 4.624 0.073 RESID 92 (R): C 173.932 173.932 174.169 -0.237 RESID 92 (R): CA 54.841 54.841 54.536 0.305 RESID 92 (R): CB 34.686 34.686 34.772 -0.086 RESID 92 (R): H 8.520 8.520 8.638 -0.118 RESID 93 (I): N 128.305 128.305 126.188 2.117 RESID 93 (I): HA 4.632 4.632 4.334 0.298 RESID 93 (I): C 175.468 175.468 176.625 -1.157 RESID 93 (I): CA 61.228 61.228 60.102 1.126 RESID 93 (I): CB 37.225 37.225 36.081 1.144 RESID 93 (I): H 8.886 8.886 8.738 0.148 RESID 94 (V): N 126.647 126.647 128.104 -1.457 RESID 94 (V): HA 3.996 3.996 3.980 0.016 RESID 94 (V): C 175.670 175.670 176.500 -0.830 RESID 94 (V): CA 63.414 63.414 64.401 -0.987 RESID 94 (V): CB 33.019 33.019 32.565 0.454 RESID 94 (V): H 9.517 9.517 8.741 0.776 RESID 95 (S): N 113.398 113.398 111.637 1.761 RESID 95 (S): HA 4.701 4.701 4.644 0.057 RESID 95 (S): C 170.684 170.684 172.544 -1.860 RESID 95 (S): CA 56.945 56.945 57.215 -0.270 RESID 95 (S): CB 65.276 65.276 64.968 0.308 RESID 95 (S): H 7.463 7.463 7.714 -0.251 RESID 96 (Y): N 116.512 116.512 117.073 -0.561 RESID 96 (Y): HA 4.264 4.264 4.888 -0.624 RESID 96 (Y): C 174.856 174.856 173.899 0.957 RESID 96 (Y): CA 58.637 58.637 56.562 2.075 RESID 96 (Y): CB 41.163 41.163 40.454 0.709 RESID 96 (Y): H 8.240 8.240 8.062 0.178 RESID 97 (T): CA 57.798 57.798 60.294 -2.496 RESID 97 (T): CB 67.420 67.420 69.912 -2.492 RESID 98 (R): N 128.156 128.156 127.517 0.639 RESID 98 (R): HA 4.325 4.325 4.028 0.297 RESID 98 (R): C 177.625 177.625 177.188 0.437 RESID 98 (R): CA 57.214 57.214 57.997 -0.783 RESID 98 (R): CB 29.480 29.480 29.479 0.001 RESID 98 (R): H 8.914 8.914 8.814 0.100 RESID 99 (D): N 120.592 120.592 119.748 0.844 RESID 99 (D): HA 4.381 4.381 4.456 -0.075 RESID 99 (D): C 175.679 175.679 176.370 -0.691 RESID 99 (D): CA 56.436 56.436 56.402 0.034 RESID 99 (D): CB 42.370 42.370 41.927 0.443 RESID 99 (D): H 8.708 8.708 7.598 1.110 RESID 100 (L): N 116.829 116.829 117.419 -0.590 RESID 100 (L): HA 4.956 4.956 4.658 0.298 RESID 100 (L): C 173.335 173.335 173.872 -0.537 RESID 100 (L): CA 51.037 51.037 52.135 -1.098 RESID 100 (L): CB 46.267 46.267 44.767 1.500 RESID 100 (L): H 6.916 6.916 7.638 -0.722 RESID 102 (H): HA 4.175 4.175 4.148 0.027 RESID 102 (H): C 177.649 177.649 177.559 0.090 RESID 102 (H): CA 58.673 58.673 59.267 -0.593 RESID 102 (H): CB 28.434 28.434 30.003 -1.569 RESID 103 (I): N 115.170 115.170 118.381 -3.211 RESID 103 (I): HA 4.173 4.173 3.841 0.332 RESID 103 (I): C 177.214 177.214 177.182 0.032 RESID 103 (I): CA 63.165 63.165 64.240 -1.075 RESID 103 (I): CB 37.765 37.765 37.998 -0.233 RESID 103 (I): H 8.234 8.234 8.130 0.104 RESID 104 (T): N 119.374 119.374 117.301 2.073 RESID 104 (T): HA 4.045 4.045 4.040 0.005 RESID 104 (T): C 175.612 175.612 176.699 -1.087 RESID 104 (T): CA 66.568 66.568 66.774 -0.206 RESID 104 (T): CB 68.077 68.077 68.561 -0.484 RESID 104 (T): H 6.947 6.947 7.597 -0.650 RESID 105 (V): N 123.263 123.263 121.311 1.952 RESID 105 (V): HA 3.438 3.438 3.176 0.262 RESID 105 (V): C 177.322 177.322 177.555 -0.233 RESID 105 (V): CA 67.947 67.947 65.768 2.179 RESID 105 (V): CB 31.269 31.269 30.837 0.432 RESID 105 (V): H 7.407 7.407 8.235 -0.828 RESID 106 (D): N 119.972 119.972 119.605 0.367 RESID 106 (D): HA 4.322 4.322 4.436 -0.114 RESID 106 (D): C 179.747 179.747 178.635 1.112 RESID 106 (D): CA 58.235 58.235 57.603 0.632 RESID 106 (D): CB 40.362 40.362 40.923 -0.561 RESID 106 (D): H 8.627 8.627 8.058 0.569 RESID 107 (R): N 121.033 121.033 118.374 2.659 RESID 107 (R): HA 4.178 4.178 4.123 0.055 RESID 107 (R): C 179.485 179.485 178.626 0.859 RESID 107 (R): CA 59.580 59.580 58.980 0.600 RESID 107 (R): CB 30.208 30.208 29.737 0.471 RESID 107 (R): H 8.356 8.356 7.807 0.549 RESID 108 (L): N 121.463 121.463 121.164 0.299 RESID 108 (L): HA 4.305 4.305 4.159 0.146 RESID 108 (L): C 178.852 178.852 178.956 -0.104 RESID 108 (L): CA 57.882 57.882 57.561 0.321 RESID 108 (L): CB 41.315 41.315 41.425 -0.111 RESID 108 (L): H 8.790 8.790 7.800 0.990 RESID 109 (V): N 120.233 120.233 116.283 3.950 RESID 109 (V): HA 3.400 3.400 3.663 -0.263 RESID 109 (V): C 177.019 177.019 177.688 -0.669 RESID 109 (V): CA 68.046 68.046 67.010 1.036 RESID 109 (V): CB 31.189 31.189 31.202 -0.013 RESID 109 (V): H 8.787 8.787 8.221 0.566 RESID 110 (S): N 112.862 112.862 116.203 -3.341 RESID 110 (S): HA 4.300 4.300 4.164 0.136 RESID 110 (S): C 176.770 176.770 176.877 -0.107 RESID 110 (S): CA 61.744 61.744 61.525 0.219 RESID 110 (S): CB 62.742 62.742 62.861 -0.119 RESID 110 (S): H 7.605 7.605 7.925 -0.320 RESID 111 (K): N 122.319 122.319 121.872 0.447 RESID 111 (K): HA 4.061 4.061 4.127 -0.066 RESID 111 (K): C 178.309 178.309 178.209 0.100 RESID 111 (K): CA 59.814 59.814 59.289 0.525 RESID 111 (K): CB 32.509 32.509 32.523 -0.014 RESID 111 (K): H 8.156 8.156 7.930 0.226 RESID 112 (A): N 124.147 124.147 120.732 3.415 RESID 112 (A): HA 4.099 4.099 4.435 -0.336 RESID 112 (A): C 179.445 179.445 178.842 0.603 RESID 112 (A): CA 55.226 55.226 54.112 1.114 RESID 112 (A): CB 19.974 19.974 19.511 0.463 RESID 112 (A): H 8.278 8.278 7.475 0.803 RESID 113 (L): N 116.195 116.195 120.641 -4.446 RESID 113 (L): HA 3.751 3.751 4.095 -0.344 RESID 113 (L): C 179.537 179.537 177.983 1.554 RESID 113 (L): CA 57.744 57.744 58.107 -0.363 RESID 113 (L): CB 40.555 40.555 42.044 -1.489 RESID 113 (L): H 8.021 8.021 8.607 -0.586 RESID 114 (N): N 116.570 116.570 117.604 -1.034 RESID 114 (N): HA 4.546 4.546 4.571 -0.025 RESID 114 (N): C 177.136 177.136 177.597 -0.461 RESID 114 (N): CA 55.764 55.764 56.300 -0.536 RESID 114 (N): CB 38.623 38.623 38.577 0.046 RESID 114 (N): H 8.212 8.212 8.361 -0.149 RESID 115 (M): N 122.055 122.055 119.000 3.055 RESID 115 (M): HA 4.010 4.010 3.991 0.019 RESID 115 (M): C 177.681 177.681 177.709 -0.028 RESID 115 (M): CA 59.445 59.445 58.747 0.698 RESID 115 (M): CB 31.616 31.616 32.240 -0.624 RESID 115 (M): H 7.937 7.937 7.726 0.211 RESID 116 (W): N 117.115 117.115 118.797 -1.682 RESID 116 (W): HA 4.518 4.518 4.262 0.256 RESID 116 (W): C 179.054 179.054 179.408 -0.354 RESID 116 (W): CA 59.511 59.511 59.038 0.473 RESID 116 (W): CB 30.873 30.873 29.276 1.597 RESID 116 (W): H 6.783 6.783 7.496 -0.713 RESID 117 (G): N 104.511 104.511 106.287 -1.776 RESID 117 (G): C 175.035 175.035 175.855 -0.820 RESID 117 (G): CA 46.997 46.997 46.303 0.694 RESID 117 (G): H 9.302 9.302 7.909 1.393 RESID 118 (K): N 118.580 118.580 119.846 -1.266 RESID 118 (K): HA 4.207 4.207 3.999 0.208 RESID 118 (K): C 177.235 177.235 177.327 -0.092 RESID 118 (K): CA 57.891 57.891 57.932 -0.041 RESID 118 (K): CB 31.905 31.905 32.419 -0.514 RESID 118 (K): H 7.940 7.940 7.678 0.262 RESID 119 (E): N 113.749 113.749 116.475 -2.726 RESID 119 (E): HA 4.838 4.838 4.370 0.468 RESID 119 (E): C 178.024 178.024 175.314 2.710 RESID 119 (E): CA 55.275 55.275 55.923 -0.648 RESID 119 (E): CB 30.686 30.686 29.860 0.826 RESID 119 (E): H 7.763 7.763 7.543 0.220 RESID 120 (I): N 111.144 111.144 113.286 -2.142 RESID 120 (I): HA 5.371 5.371 4.624 0.747 RESID 120 (I): C 174.033 174.033 174.224 -0.191 RESID 120 (I): CA 58.454 58.454 57.610 0.844 RESID 120 (I): CB 41.929 41.929 39.877 2.052 RESID 120 (I): H 7.518 7.518 7.496 0.022 RESID 121 (P): HA 4.662 4.662 4.424 0.238 RESID 121 (P): C 174.784 174.784 176.372 -1.588 RESID 121 (P): CA 62.015 62.015 62.956 -0.941 RESID 121 (P): CB 29.385 29.385 30.057 -0.672 RESID 122 (L): N 121.531 121.531 119.200 2.331 RESID 122 (L): HA 4.339 4.339 4.480 -0.141 RESID 122 (L): C 173.977 173.977 176.744 -2.767 RESID 122 (L): CA 54.558 54.558 54.495 0.063 RESID 122 (L): CB 45.399 45.399 43.103 2.296 RESID 122 (L): H 6.847 6.847 7.413 -0.566 RESID 123 (H): N 121.054 121.054 118.327 2.727 RESID 123 (H): HA 4.607 4.607 4.797 -0.190 RESID 123 (H): C 172.820 172.820 173.850 -1.030 RESID 123 (H): CA 54.509 54.509 55.182 -0.673 RESID 123 (H): CB 33.110 33.110 32.545 0.565 RESID 123 (H): H 7.760 7.760 8.739 -0.979 RESID 124 (F): N 120.465 120.465 124.692 -4.227 RESID 124 (F): HA 5.834 5.834 5.355 0.479 RESID 124 (F): C 175.677 175.677 175.576 0.101 RESID 124 (F): CA 56.292 56.292 55.667 0.625 RESID 124 (F): CB 41.822 41.822 41.395 0.427 RESID 124 (F): H 8.306 8.306 8.796 -0.490 RESID 125 (R): N 124.008 124.008 123.907 0.101 RESID 125 (R): HA 4.711 4.711 4.849 -0.138 RESID 125 (R): C 172.901 172.901 175.285 -2.384 RESID 125 (R): CA 54.274 54.274 54.813 -0.539 RESID 125 (R): CB 33.822 33.822 34.336 -0.514 RESID 125 (R): H 8.426 8.426 9.180 -0.754 RESID 126 (K): N 130.004 130.004 123.976 6.028 RESID 126 (K): HA 3.383 3.383 4.175 -0.792 RESID 126 (K): C 176.126 176.126 175.830 0.296 RESID 126 (K): CA 56.181 56.181 55.646 0.535 RESID 126 (K): CB 33.027 33.027 33.959 -0.932 RESID 126 (K): H 8.481 8.481 8.609 -0.128 RESID 127 (V): N 125.288 125.288 118.617 6.671 RESID 127 (V): HA 4.505 4.505 4.188 0.317 RESID 127 (V): C 175.565 175.565 174.994 0.571 RESID 127 (V): CA 59.949 59.949 61.845 -1.896 RESID 127 (V): CB 34.362 34.362 32.028 2.334 RESID 127 (V): H 8.721 8.721 8.150 0.571 RESID 128 (V): N 117.467 117.467 119.334 -1.867 RESID 128 (V): HA 4.329 4.329 4.008 0.321 RESID 128 (V): C 174.622 174.622 175.094 -0.472 RESID 128 (V): CA 62.118 62.118 61.360 0.758 RESID 128 (V): CB 32.510 32.510 32.238 0.272 RESID 128 (V): H 8.406 8.406 8.004 0.402 RESID 129 (W): N 119.986 119.986 120.642 -0.656 RESID 129 (W): HA 4.716 4.716 4.800 -0.084 RESID 129 (W): C 174.536 174.536 176.235 -1.699 RESID 129 (W): CA 55.917 55.917 56.714 -0.797 RESID 129 (W): CB 32.014 32.014 29.548 2.466 RESID 129 (W): H 7.435 7.435 7.299 0.136 RESID 130 (G): N 109.900 109.900 113.717 -3.817 RESID 130 (G): C 173.187 173.187 173.350 -0.163 RESID 130 (G): CA 44.480 44.480 44.353 0.126 RESID 130 (G): H 8.006 8.006 8.187 -0.181 RESID 131 (T): N 116.142 116.142 115.058 1.084 RESID 131 (T): HA 4.162 4.162 4.519 -0.357 RESID 131 (T): C 172.766 172.766 173.665 -0.899 RESID 131 (T): CA 63.212 63.212 61.724 1.488 RESID 131 (T): CB 69.308 69.308 70.219 -0.910 RESID 131 (T): H 8.233 8.233 8.257 -0.024 RESID 132 (A): N 129.807 129.807 124.106 5.701 RESID 132 (A): HA 4.516 4.516 4.534 -0.018 RESID 132 (A): C 175.358 175.358 176.772 -1.414 RESID 132 (A): CA 49.366 49.366 50.070 -0.704 RESID 132 (A): CB 22.798 22.798 21.475 1.323 RESID 132 (A): H 7.962 7.962 8.418 -0.456 RESID 133 (D): N 122.896 122.896 119.592 3.304 RESID 133 (D): HA 4.421 4.421 4.473 -0.052 RESID 133 (D): C 177.314 177.314 176.706 0.608 RESID 133 (D): CA 57.919 57.919 57.175 0.744 RESID 133 (D): CB 40.471 40.471 41.492 -1.021 RESID 133 (D): H 8.251 8.251 8.282 -0.031 RESID 134 (I): N 125.472 125.472 121.110 4.362 RESID 134 (I): HA 4.143 4.143 4.440 -0.297 RESID 134 (I): C 174.201 174.201 174.807 -0.606 RESID 134 (I): CA 61.271 61.271 60.462 0.809 RESID 134 (I): CB 38.710 38.710 38.437 0.273 RESID 134 (I): H 8.802 8.802 7.967 0.835 RESID 135 (M): N 127.265 127.265 127.385 -0.120 RESID 135 (M): HA 5.192 5.192 5.182 0.010 RESID 135 (M): C 176.206 176.206 175.390 0.816 RESID 135 (M): CA 53.626 53.626 53.211 0.416 RESID 135 (M): CB 32.639 32.639 34.261 -1.622 RESID 135 (M): H 7.418 7.418 8.320 -0.902 RESID 136 (I): N 125.440 125.440 123.988 1.452 RESID 136 (I): HA 5.589 5.589 4.889 0.700 RESID 136 (I): C 175.190 175.190 175.682 -0.492 RESID 136 (I): CA 60.108 60.108 58.816 1.292 RESID 136 (I): CB 40.940 40.940 36.604 4.336 RESID 136 (I): H 9.124 9.124 8.911 0.213 RESID 137 (G): N 112.211 112.211 114.458 -2.247 RESID 137 (G): C 170.855 170.855 171.957 -1.102 RESID 137 (G): CA 45.405 45.405 44.328 1.077 RESID 137 (G): H 8.594 8.594 8.273 0.321 RESID 138 (F): N 119.463 119.463 119.269 0.194 RESID 138 (F): HA 5.496 5.496 5.392 0.104 RESID 138 (F): C 175.186 175.186 175.256 -0.070 RESID 138 (F): CA 55.995 55.995 56.827 -0.832 RESID 138 (F): CB 41.442 41.442 42.102 -0.660 RESID 138 (F): H 7.857 7.857 8.144 -0.287 RESID 139 (A): N 123.914 123.914 124.755 -0.841 RESID 139 (A): HA 4.731 4.731 4.608 0.123 RESID 139 (A): C 174.613 174.613 175.242 -0.629 RESID 139 (A): CA 51.035 51.035 52.359 -1.324 RESID 139 (A): CB 22.472 22.472 21.020 1.452 RESID 139 (A): H 8.955 8.955 8.445 0.510 RESID 140 (R): N 118.339 118.339 120.326 -1.987 RESID 140 (R): HA 5.106 5.106 4.976 0.130 RESID 140 (R): C 176.201 176.201 178.295 -2.094 RESID 140 (R): CA 54.166 54.166 54.975 -0.809 RESID 140 (R): CB 33.469 33.469 33.118 0.351 RESID 140 (R): H 8.546 8.546 8.472 0.074 RESID 141 (G): N 108.916 108.916 108.871 0.045 RESID 141 (G): C 175.595 175.595 175.277 0.318 RESID 141 (G): CA 46.290 46.290 47.351 -1.061 RESID 141 (G): H 8.989 8.989 9.085 -0.096 RESID 142 (A): N 121.448 121.448 122.807 -1.359 RESID 142 (A): HA 4.408 4.408 4.392 0.016 RESID 142 (A): C 177.027 177.027 177.733 -0.706 RESID 142 (A): CA 53.277 53.277 52.651 0.626 RESID 142 (A): CB 17.964 17.964 17.899 0.065 RESID 142 (A): H 8.642 8.642 8.544 0.098 RESID 143 (H): N 120.356 120.356 115.243 5.113 RESID 143 (H): HA 5.157 5.157 4.597 0.560 RESID 143 (H): C 174.303 174.303 176.068 -1.765 RESID 143 (H): CA 55.453 55.453 55.977 -0.524 RESID 143 (H): CB 27.791 27.791 30.165 -2.374 RESID 143 (H): H 8.990 8.990 8.552 0.438 RESID 144 (G): N 112.517 112.517 106.967 5.550 RESID 144 (G): C 173.758 173.758 173.061 0.697 RESID 144 (G): CA 46.095 46.095 44.565 1.530 RESID 144 (G): H 5.175 5.175 7.525 -2.350 RESID 145 (D): N 117.762 117.762 119.322 -1.560 RESID 145 (D): HA 4.698 4.698 4.827 -0.129 RESID 145 (D): C 175.851 175.851 175.047 0.804 RESID 145 (D): CA 51.959 51.959 52.987 -1.028 RESID 145 (D): CB 41.799 41.799 43.761 -1.962 RESID 145 (D): H 7.096 7.096 7.619 -0.523 RESID 146 (S): N 125.540 125.540 115.961 9.579 RESID 146 (S): HA 4.204 4.204 4.487 -0.283 RESID 146 (S): C 172.319 172.319 174.256 -1.937 RESID 146 (S): CA 58.862 58.862 58.532 0.330 RESID 146 (S): CB 62.933 62.933 63.898 -0.966 RESID 146 (S): H 8.261 8.261 8.316 -0.055 RESID 147 (Y): N 120.757 120.757 119.204 1.553 RESID 147 (Y): HA 4.822 4.822 4.295 0.527 RESID 147 (Y): C 170.372 170.372 173.790 -3.418 RESID 147 (Y): CA 53.268 53.268 57.077 -3.809 RESID 147 (Y): CB 38.296 38.296 38.039 0.257 RESID 147 (Y): H 7.450 7.450 8.496 -1.046 RESID 148 (P): HA 4.872 4.872 4.452 0.420 RESID 148 (P): C 179.009 179.009 175.460 3.549 RESID 148 (P): CA 63.375 63.375 62.573 0.802 RESID 148 (P): CB 30.909 30.909 32.321 -1.411 RESID 149 (F): N 120.514 120.514 120.311 0.203 RESID 149 (F): C 176.813 176.813 175.910 0.903 RESID 149 (F): CA 58.453 58.453 58.700 -0.247 RESID 149 (F): CB 38.573 38.573 39.985 -1.412 RESID 149 (F): H 8.024 8.024 8.402 -0.378 RESID 150 (D): N 115.555 115.555 116.968 -1.413 RESID 150 (D): HA 4.839 4.839 4.356 0.483 RESID 150 (D): C 177.007 177.007 176.538 0.469 RESID 150 (D): CA 53.871 53.871 54.821 -0.950 RESID 150 (D): CB 41.936 41.936 39.272 2.664 RESID 150 (D): H 7.511 7.511 8.527 -1.016 RESID 151 (G): N 110.650 110.650 109.559 1.091 RESID 151 (G): C 170.281 170.281 171.988 -1.707 RESID 151 (G): CA 44.398 44.398 45.111 -0.714 RESID 151 (G): H 9.080 9.080 8.094 0.986 RESID 152 (P): HA 4.056 4.056 4.074 -0.018 RESID 152 (P): C 178.300 178.300 176.601 1.699 RESID 152 (P): CA 63.850 63.850 63.172 0.678 RESID 152 (P): CB 31.260 31.260 31.756 -0.496 RESID 153 (G): N 118.783 118.783 113.591 5.192 RESID 153 (G): C 174.098 174.098 173.316 0.782 RESID 153 (G): CA 43.606 43.606 44.486 -0.880 RESID 153 (G): H 11.431 11.431 7.958 3.473 RESID 154 (N): N 120.679 120.679 122.272 -1.593 RESID 154 (N): HA 4.244 4.244 4.524 -0.280 RESID 154 (N): C 174.636 174.636 175.237 -0.601 RESID 154 (N): CA 56.668 56.668 54.790 1.878 RESID 154 (N): CB 36.971 36.971 38.807 -1.836 RESID 154 (N): H 9.247 9.247 8.538 0.709 RESID 155 (T): N 118.252 118.252 110.949 7.303 RESID 155 (T): HA 5.577 5.577 4.153 1.424 RESID 155 (T): C 176.596 176.596 173.229 3.367 RESID 155 (T): CA 61.731 61.731 63.192 -1.461 RESID 155 (T): CB 71.325 71.325 68.656 2.668 RESID 155 (T): H 9.501 9.501 8.562 0.939 RESID 156 (L): N 122.598 122.598 124.723 -2.125 RESID 156 (L): HA 4.871 4.871 4.546 0.325 RESID 156 (L): C 175.655 175.655 176.078 -0.423 RESID 156 (L): CA 55.538 55.538 55.834 -0.296 RESID 156 (L): CB 44.511 44.511 43.183 1.328 RESID 156 (L): H 8.492 8.492 8.445 0.047 RESID 157 (A): N 115.389 115.389 115.826 -0.437 RESID 157 (A): HA 5.035 5.035 4.781 0.254 RESID 157 (A): C 175.739 175.739 175.145 0.594 RESID 157 (A): CA 50.939 50.939 51.611 -0.672 RESID 157 (A): CB 22.454 22.454 20.970 1.484 RESID 157 (A): H 7.567 7.567 7.889 -0.322 RESID 158 (H): N 111.900 111.900 118.310 -6.410 RESID 158 (H): HA 4.605 4.605 4.734 -0.129 RESID 158 (H): C 170.186 170.186 172.192 -2.006 RESID 158 (H): CA 56.075 56.075 53.864 2.211 RESID 158 (H): CB 30.186 30.186 30.756 -0.570 RESID 158 (H): H 8.757 8.757 7.804 0.953 RESID 159 (A): N 118.286 118.286 125.710 -7.424 RESID 159 (A): HA 4.654 4.654 4.120 0.534 RESID 159 (A): C 174.036 174.036 174.806 -0.770 RESID 159 (A): CA 51.133 51.133 49.846 1.287 RESID 159 (A): CB 24.037 24.037 21.890 2.147 RESID 159 (A): H 6.110 6.110 8.026 -1.916 RESID 160 (F): N 117.937 117.937 116.700 1.237 RESID 160 (F): HA 4.503 4.503 4.739 -0.236 RESID 160 (F): C 174.455 174.455 174.436 0.019 RESID 160 (F): CA 56.813 56.813 56.521 0.292 RESID 160 (F): CB 42.194 42.194 42.855 -0.661 RESID 160 (F): H 7.912 7.912 7.837 0.075 RESID 161 (A): N 123.531 123.531 122.288 1.243 RESID 161 (A): HA 4.491 4.491 5.050 -0.559 RESID 161 (A): C 175.503 175.503 176.369 -0.866 RESID 161 (A): CA 50.633 50.633 49.301 1.332 RESID 161 (A): CB 16.556 16.556 19.587 -3.031 RESID 161 (A): H 8.107 8.107 8.603 -0.496 RESID 162 (P): HA 2.910 2.910 4.421 -1.511 RESID 162 (P): C 173.465 173.465 176.023 -2.558 RESID 162 (P): CA 64.257 64.257 62.986 1.271 RESID 162 (P): CB 31.242 31.242 30.414 0.828 RESID 163 (G): N 107.206 107.206 109.664 -2.458 RESID 163 (G): C 172.092 172.092 173.783 -1.691 RESID 163 (G): CA 43.993 43.993 44.575 -0.582 RESID 163 (G): H 5.997 5.997 7.879 -1.882 RESID 165 (G): N 103.110 103.110 108.606 -5.496 RESID 165 (G): C 177.158 177.158 174.852 2.306 RESID 165 (G): CA 44.243 44.243 45.426 -1.183 RESID 165 (G): H 9.145 9.145 7.922 1.223 RESID 166 (L): HA 4.179 4.179 4.152 0.027 RESID 166 (L): C 176.437 176.437 177.415 -0.978 RESID 166 (L): CA 56.200 56.200 55.773 0.427 RESID 166 (L): CB 41.834 41.834 42.434 -0.600 RESID 167 (G): N 103.318 103.318 103.459 -0.141 RESID 167 (G): C 174.803 174.803 174.537 0.266 RESID 167 (G): CA 47.233 47.233 45.116 2.117 RESID 167 (G): H 7.768 7.768 7.377 0.391 RESID 168 (G): N 121.051 121.051 107.887 13.164 RESID 168 (G): C 172.122 172.122 174.273 -2.151 RESID 168 (G): CA 46.602 46.602 45.276 1.326 RESID 168 (G): H 7.698 7.698 8.060 -0.362 RESID 169 (D): N 123.641 123.641 121.739 1.902 RESID 169 (D): C 173.942 173.942 173.903 0.039 RESID 169 (D): CA 55.842 55.842 53.633 2.208 RESID 169 (D): CB 39.870 39.870 42.193 -2.323 RESID 169 (D): H 8.595 8.595 7.675 0.920 RESID 170 (A): N 119.366 119.366 122.917 -3.551 RESID 170 (A): HA 4.730 4.730 4.388 0.342 RESID 170 (A): C 174.593 174.593 175.117 -0.524 RESID 170 (A): CA 51.124 51.124 50.764 0.360 RESID 170 (A): CB 22.335 22.335 21.150 1.185 RESID 170 (A): H 8.324 8.324 8.674 -0.350 RESID 171 (H): N 120.239 120.239 121.127 -0.888 RESID 171 (H): HA 5.748 5.748 5.530 0.218 RESID 171 (H): C 172.949 172.949 173.987 -1.038 RESID 171 (H): CA 50.724 50.724 53.007 -2.283 RESID 171 (H): CB 34.541 34.541 33.090 1.451 RESID 171 (H): H 8.499 8.499 7.766 0.733 RESID 172 (F): N 121.125 121.125 120.992 0.133 RESID 172 (F): HA 4.528 4.528 4.623 -0.095 RESID 172 (F): C 173.875 173.875 174.618 -0.743 RESID 172 (F): CA 56.920 56.920 56.499 0.421 RESID 172 (F): CB 41.903 41.903 41.006 0.897 RESID 172 (F): H 8.445 8.445 8.320 0.125 RESID 173 (D): N 124.014 124.014 123.322 0.692 RESID 173 (D): HA 3.914 3.914 4.292 -0.378 RESID 173 (D): C 178.613 178.613 177.711 0.902 RESID 173 (D): CA 54.798 54.798 53.714 1.084 RESID 173 (D): CB 40.743 40.743 40.803 -0.060 RESID 173 (D): H 7.927 7.927 8.694 -0.767 RESID 174 (E): N 132.469 132.469 126.270 6.199 RESID 174 (E): C 176.442 176.442 177.203 -0.761 RESID 174 (E): CA 57.184 57.184 58.779 -1.595 RESID 174 (E): CB 30.285 30.285 29.721 0.563 RESID 174 (E): H 9.528 9.528 8.669 0.859 RESID 175 (D): N 117.394 117.394 118.410 -1.016 RESID 175 (D): HA 4.793 4.793 4.628 0.165 RESID 175 (D): C 176.645 176.645 176.568 0.077 RESID 175 (D): CA 55.931 55.931 55.142 0.789 RESID 175 (D): CB 40.141 40.141 41.623 -1.482 RESID 175 (D): H 8.768 8.768 8.433 0.335 RESID 176 (E): N 116.493 116.493 118.776 -2.283 RESID 176 (E): C 175.038 175.038 175.947 -0.909 RESID 176 (E): CA 53.665 53.665 55.359 -1.694 RESID 176 (E): CB 26.223 26.223 30.410 -4.187 RESID 176 (E): H 7.159 7.159 7.986 -0.827 RESID 177 (R): N 122.186 122.186 119.281 2.905 RESID 177 (R): HA 4.689 4.689 4.292 0.397 RESID 177 (R): C 174.482 174.482 174.773 -0.291 RESID 177 (R): CA 53.687 53.687 55.152 -1.465 RESID 177 (R): CB 29.084 29.084 31.148 -2.064 RESID 177 (R): H 7.560 7.560 8.162 -0.602 RESID 178 (W): N 129.179 129.179 125.878 3.301 RESID 178 (W): HA 5.100 5.100 5.308 -0.208 RESID 178 (W): C 176.298 176.298 176.718 -0.420 RESID 178 (W): CA 56.813 56.813 56.055 0.758 RESID 178 (W): CB 31.197 31.197 31.727 -0.530 RESID 178 (W): H 8.807 8.807 8.281 0.526 RESID 179 (T): N 112.792 112.792 113.640 -0.848 RESID 179 (T): HA 4.985 4.985 4.597 0.388 RESID 179 (T): C 172.765 172.765 172.037 0.728 RESID 179 (T): CA 59.106 59.106 61.780 -2.674 RESID 179 (T): CB 71.786 71.786 70.039 1.747 RESID 179 (T): H 8.974 8.974 8.744 0.230 RESID 180 (D): N 122.074 122.074 124.568 -2.494 RESID 180 (D): HA 4.463 4.463 4.830 -0.367 RESID 180 (D): C 176.366 176.366 178.239 -1.873 RESID 180 (D): CA 53.043 53.043 55.653 -2.610 RESID 180 (D): CB 41.728 41.728 42.318 -0.590 RESID 180 (D): H 8.485 8.485 8.806 -0.321 RESID 181 (G): N 110.123 110.123 108.628 1.495 RESID 181 (G): C 174.325 174.325 175.343 -1.018 RESID 181 (G): CA 47.661 47.661 46.513 1.148 RESID 181 (G): H 8.569 8.569 8.593 -0.024 RESID 182 (S): N 115.562 115.562 115.045 0.517 RESID 182 (S): HA 4.519 4.519 4.519 -0.000 RESID 182 (S): C 173.783 173.783 174.460 -0.677 RESID 182 (S): CA 57.965 57.965 57.874 0.090 RESID 182 (S): CB 64.166 64.166 64.085 0.080 RESID 182 (S): H 8.160 8.160 7.680 0.480 RESID 183 (S): N 117.153 117.153 116.059 1.094 RESID 183 (S): HA 4.275 4.275 4.409 -0.134 RESID 183 (S): C 173.333 173.333 173.956 -0.623 RESID 183 (S): CA 59.902 59.902 59.064 0.838 RESID 183 (S): CB 64.941 64.941 62.995 1.946 RESID 183 (S): H 7.796 7.796 7.812 -0.016 RESID 184 (L): N 122.351 122.351 119.268 3.083 RESID 184 (L): HA 4.392 4.392 4.568 -0.176 RESID 184 (L): C 176.250 176.250 176.379 -0.129 RESID 184 (L): CA 55.575 55.575 55.117 0.458 RESID 184 (L): CB 42.081 42.081 43.372 -1.291 RESID 184 (L): H 8.092 8.092 8.159 -0.067 RESID 185 (G): N 108.871 108.871 107.151 1.720 RESID 185 (G): C 172.375 172.375 174.087 -1.712 RESID 185 (G): CA 44.380 44.380 44.004 0.376 RESID 185 (G): H 7.960 7.960 7.665 0.295 RESID 186 (I): N 123.096 123.096 122.102 0.994 RESID 186 (I): HA 3.841 3.841 4.127 -0.286 RESID 186 (I): C 175.350 175.350 175.884 -0.534 RESID 186 (I): CA 58.401 58.401 59.128 -0.727 RESID 186 (I): CB 35.456 35.456 35.110 0.346 RESID 186 (I): H 8.893 8.893 7.985 0.908 RESID 187 (N): N 127.167 127.167 126.811 0.356 RESID 187 (N): HA 4.353 4.353 4.989 -0.636 RESID 187 (N): C 175.849 175.849 176.957 -1.108 RESID 187 (N): CA 55.714 55.714 53.448 2.266 RESID 187 (N): CB 39.130 39.130 38.361 0.769 RESID 187 (N): H 8.580 8.580 8.343 0.237 RESID 188 (F): N 129.985 129.985 126.853 3.132 RESID 188 (F): HA 4.573 4.573 4.322 0.251 RESID 188 (F): C 175.578 175.578 177.391 -1.813 RESID 188 (F): CA 61.728 61.728 62.161 -0.433 RESID 188 (F): CB 39.432 39.432 39.570 -0.138 RESID 188 (F): H 9.361 9.361 8.399 0.962 RESID 189 (L): N 119.113 119.113 119.481 -0.368 RESID 189 (L): HA 3.801 3.801 4.075 -0.274 RESID 189 (L): C 179.601 179.601 178.327 1.274 RESID 189 (L): CA 58.509 58.509 58.312 0.197 RESID 189 (L): CB 39.877 39.877 40.994 -1.117 RESID 189 (L): H 8.562 8.562 8.042 0.520 RESID 190 (Y): HA 3.917 3.917 3.400 0.517 RESID 190 (Y): C 177.621 177.621 177.086 0.535 RESID 190 (Y): CA 60.808 60.808 59.873 0.935 RESID 190 (Y): CB 39.769 39.769 37.318 2.451 RESID 191 (A): N 120.352 120.352 121.235 -0.883 RESID 191 (A): HA 4.315 4.315 4.009 0.306 RESID 191 (A): C 180.252 180.252 178.900 1.352 RESID 191 (A): CA 55.182 55.182 54.696 0.486 RESID 191 (A): CB 19.142 19.142 18.434 0.708 RESID 191 (A): H 7.993 7.993 8.893 -0.900 RESID 192 (A): N 121.409 121.409 121.652 -0.243 RESID 192 (A): HA 4.057 4.057 4.103 -0.046 RESID 192 (A): C 178.575 178.575 179.756 -1.181 RESID 192 (A): CA 55.185 55.185 55.488 -0.303 RESID 192 (A): CB 16.198 16.198 18.151 -1.953 RESID 192 (A): H 9.297 9.297 8.444 0.853 RESID 193 (T): N 116.996 116.996 115.587 1.409 RESID 193 (T): HA 3.833 3.833 4.148 -0.315 RESID 193 (T): CA 69.138 69.138 68.138 1.000 RESID 193 (T): CB 67.365 67.365 68.774 -1.409 RESID 193 (T): H 8.226 8.226 7.759 0.467 RESID 194 (H): N 120.296 120.296 121.213 -0.917 RESID 194 (H): HA 4.236 4.236 4.138 0.098 RESID 194 (H): C 175.962 175.962 176.788 -0.826 RESID 194 (H): CA 59.747 59.747 59.269 0.478 RESID 194 (H): CB 27.919 27.919 29.853 -1.934 RESID 194 (H): H 7.782 7.782 7.760 0.022 RESID 195 (A): N 121.290 121.290 122.322 -1.032 RESID 195 (A): HA 4.156 4.156 4.021 0.135 RESID 195 (A): CA 55.964 55.964 54.948 1.016 RESID 195 (A): CB 18.710 18.710 18.634 0.076 RESID 195 (A): H 8.690 8.690 8.458 0.232 RESID 196 (L): N 114.899 114.899 118.092 -3.193 RESID 196 (L): HA 4.170 4.170 3.975 0.195 RESID 196 (L): C 177.946 177.946 179.249 -1.303 RESID 196 (L): CA 56.228 56.228 57.389 -1.161 RESID 196 (L): CB 39.776 39.776 41.035 -1.259 RESID 196 (L): H 8.715 8.715 8.821 -0.106 RESID 197 (G): N 107.901 107.901 104.619 3.282 RESID 197 (G): C 178.641 178.641 175.286 3.355 RESID 197 (G): CA 47.567 47.567 46.597 0.970 RESID 197 (G): H 7.546 7.546 8.097 -0.551 RESID 198 (H): N 122.017 122.017 119.479 2.538 RESID 198 (H): HA 4.857 4.857 4.388 0.469 RESID 198 (H): C 179.874 179.874 178.427 1.447 RESID 198 (H): CA 58.522 58.522 58.238 0.284 RESID 198 (H): CB 27.546 27.546 29.284 -1.738 RESID 198 (H): H 7.196 7.196 7.227 -0.031 RESID 199 (S): N 118.486 118.486 114.932 3.554 RESID 199 (S): HA 4.490 4.490 4.452 0.038 RESID 199 (S): C 174.493 174.493 175.949 -1.456 RESID 199 (S): CA 58.173 58.173 61.584 -3.411 RESID 199 (S): CB 63.589 63.589 63.050 0.539 RESID 199 (S): H 7.884 7.884 7.871 0.013 RESID 200 (L): N 114.686 114.686 117.890 -3.204 RESID 200 (L): C 177.720 177.720 177.303 0.417 RESID 200 (L): CA 54.837 54.837 54.385 0.452 RESID 200 (L): CB 42.357 42.357 40.509 1.848 RESID 200 (L): H 7.108 7.108 6.824 0.284 RESID 201 (G): N 108.363 108.363 106.532 1.831 RESID 201 (G): C 174.008 174.008 174.551 -0.543 RESID 201 (G): CA 44.414 44.414 45.648 -1.234 RESID 201 (G): H 8.195 8.195 8.036 0.159 RESID 202 (M): N 119.635 119.635 121.682 -2.047 RESID 202 (M): HA 4.473 4.473 4.299 0.174 RESID 202 (M): C 176.593 176.593 175.108 1.485 RESID 202 (M): CA 54.500 54.500 55.579 -1.079 RESID 202 (M): CB 32.161 32.161 33.255 -1.094 RESID 202 (M): H 8.182 8.182 7.255 0.927 RESID 203 (G): N 109.749 109.749 110.591 -0.842 RESID 203 (G): C 174.042 174.042 173.825 0.217 RESID 203 (G): CA 43.004 43.004 43.827 -0.822 RESID 203 (G): H 8.405 8.405 8.196 0.209 RESID 204 (H): N 115.732 115.732 117.889 -2.157 RESID 204 (H): HA 5.400 5.400 4.453 0.947 RESID 204 (H): C 174.430 174.430 174.874 -0.444 RESID 204 (H): CA 54.814 54.814 56.952 -2.138 RESID 204 (H): CB 29.826 29.826 30.588 -0.762 RESID 204 (H): H 8.364 8.364 8.705 -0.341 RESID 205 (S): N 115.484 115.484 116.606 -1.122 RESID 205 (S): HA 4.766 4.766 4.749 0.017 RESID 205 (S): C 173.611 173.611 174.866 -1.255 RESID 205 (S): CA 54.729 54.729 57.213 -2.484 RESID 205 (S): CB 65.855 65.855 66.586 -0.731 RESID 205 (S): H 7.231 7.231 8.367 -1.136 RESID 206 (S): N 119.263 119.263 116.899 2.364 RESID 206 (S): HA 3.701 3.701 4.821 -1.120 RESID 206 (S): C 173.635 173.635 174.453 -0.818 RESID 206 (S): CA 63.846 63.846 59.220 4.626 RESID 206 (S): CB 63.764 63.764 63.532 0.232 RESID 206 (S): H 8.289 8.289 8.768 -0.479 RESID 207 (D): N 126.646 126.646 122.295 4.351 RESID 207 (D): HA 4.929 4.929 4.666 0.263 RESID 207 (D): C 174.614 174.614 175.678 -1.064 RESID 207 (D): CA 51.272 51.272 52.310 -1.038 RESID 207 (D): CB 41.288 41.288 41.973 -0.685 RESID 207 (D): H 8.541 8.541 8.025 0.516 RESID 208 (P): HA 3.787 3.787 3.582 0.205 RESID 208 (P): C 177.467 177.467 175.685 1.782 RESID 208 (P): CA 62.836 62.836 63.765 -0.929 RESID 208 (P): CB 31.597 31.597 32.040 -0.443 RESID 209 (N): N 116.020 116.020 112.594 3.426 RESID 209 (N): HA 4.641 4.641 4.661 -0.020 RESID 209 (N): C 174.695 174.695 173.316 1.379 RESID 209 (N): CA 53.220 53.220 51.318 1.902 RESID 209 (N): CB 39.110 39.110 38.328 0.782 RESID 209 (N): H 8.350 8.350 7.771 0.579 RESID 210 (A): N 124.892 124.892 121.341 3.551 RESID 210 (A): HA 4.095 4.095 4.515 -0.420 RESID 210 (A): C 179.495 179.495 178.654 0.841 RESID 210 (A): CA 52.054 52.054 50.641 1.413 RESID 210 (A): CB 19.199 19.199 20.683 -1.484 RESID 210 (A): H 8.193 8.193 7.145 1.048 RESID 211 (V): N 130.402 130.402 123.104 7.298 RESID 211 (V): HA 4.263 4.263 4.054 0.209 RESID 211 (V): C 179.408 179.408 176.671 2.737 RESID 211 (V): CA 65.052 65.052 65.984 -0.932 RESID 211 (V): CB 30.983 30.983 32.383 -1.400 RESID 211 (V): H 11.592 11.592 8.895 2.697 RESID 212 (M): N 113.285 113.285 116.068 -2.783 RESID 212 (M): C 176.996 176.996 174.499 2.497 RESID 212 (M): CA 53.614 53.614 53.946 -0.332 RESID 212 (M): CB 26.975 26.975 32.021 -5.046 RESID 212 (M): H 7.724 7.724 7.711 0.013 RESID 213 (Y): N 129.919 129.919 123.567 6.352 RESID 213 (Y): HA 5.696 5.696 4.529 1.167 RESID 213 (Y): C 178.411 178.411 175.129 3.282 RESID 213 (Y): CA 57.131 57.131 57.152 -0.021 RESID 213 (Y): CB 39.167 39.167 38.205 0.962 RESID 213 (Y): H 7.902 7.902 7.560 0.342 RESID 214 (P): HA 3.475 3.475 4.470 -0.995 RESID 214 (P): C 177.694 177.694 176.980 0.714 RESID 214 (P): CA 66.028 66.028 64.211 1.817 RESID 214 (P): CB 32.823 32.823 31.393 1.429 RESID 215 (T): N 104.450 104.450 114.508 -10.058 RESID 215 (T): HA 4.444 4.444 4.479 -0.035 RESID 215 (T): C 173.429 173.429 173.264 0.165 RESID 215 (T): CA 60.528 60.528 61.705 -1.177 RESID 215 (T): CB 69.614 69.614 67.345 2.269 RESID 215 (T): H 6.407 6.407 7.326 -0.919 RESID 216 (Y): N 124.618 124.618 125.774 -1.156 RESID 216 (Y): HA 4.232 4.232 4.311 -0.079 RESID 216 (Y): C 175.669 175.669 174.400 1.269 RESID 216 (Y): CA 58.587 58.587 58.489 0.098 RESID 216 (Y): CB 40.891 40.891 38.605 2.286 RESID 216 (Y): H 8.331 8.331 7.952 0.379 RESID 217 (G): N 116.089 116.089 113.572 2.517 RESID 217 (G): C 173.560 173.560 172.416 1.144 RESID 217 (G): CA 45.318 45.318 44.833 0.485 RESID 217 (G): H 7.695 7.695 8.111 -0.416 RESID 218 (N): N 120.167 120.167 115.951 4.216 RESID 218 (N): HA 4.666 4.666 4.528 0.138 RESID 218 (N): C 175.343 175.343 176.080 -0.737 RESID 218 (N): CA 53.615 53.615 53.521 0.094 RESID 218 (N): CB 38.546 38.546 39.303 -0.757 RESID 218 (N): H 8.237 8.237 8.307 -0.070 RESID 219 (G): N 109.322 109.322 107.382 1.940 RESID 219 (G): C 172.842 172.842 173.587 -0.745 RESID 219 (G): CA 44.718 44.718 44.875 -0.157 RESID 219 (G): H 8.027 8.027 8.491 -0.464 RESID 220 (D): N 123.006 123.006 120.756 2.250 RESID 220 (D): H 8.273 8.273 8.431 -0.158 RESID 221 (P): C 177.138 177.138 176.402 0.736 RESID 221 (P): CA 57.063 57.063 62.672 -5.609 RESID 221 (P): CB 31.696 31.696 32.671 -0.975 RESID 222 (Q): N 116.718 116.718 118.932 -2.214 RESID 222 (Q): HA 4.336 4.336 4.236 0.100 RESID 222 (Q): C 176.321 176.321 177.236 -0.915 RESID 222 (Q): CA 57.143 57.143 57.642 -0.499 RESID 222 (Q): CB 29.497 29.497 29.152 0.344 RESID 222 (Q): H 8.240 8.240 8.437 -0.197 RESID 223 (N): N 118.368 118.368 115.521 2.847 RESID 223 (N): HA 4.916 4.916 4.775 0.141 RESID 223 (N): C 173.271 173.271 174.491 -1.220 RESID 223 (N): CA 52.596 52.596 53.102 -0.506 RESID 223 (N): CB 39.215 39.215 39.922 -0.708 RESID 223 (N): H 7.946 7.946 8.217 -0.271 RESID 224 (F): N 118.429 118.429 118.868 -0.439 RESID 224 (F): HA 4.451 4.451 4.196 0.255 RESID 224 (F): C 172.897 172.897 173.483 -0.586 RESID 224 (F): CA 58.409 58.409 57.945 0.464 RESID 224 (F): CB 39.701 39.701 38.530 1.171 RESID 224 (F): H 6.992 6.992 7.984 -0.992 RESID 225 (K): N 121.714 121.714 122.737 -1.023 RESID 225 (K): HA 4.430 4.430 3.735 0.695 RESID 225 (K): C 174.664 174.664 174.156 0.508 RESID 225 (K): CA 54.312 54.312 53.544 0.768 RESID 225 (K): CB 34.727 34.727 34.748 -0.021 RESID 225 (K): H 7.709 7.709 7.240 0.469 RESID 226 (L): N 119.026 119.026 120.497 -1.471 RESID 226 (L): HA 4.140 4.140 3.936 0.204 RESID 226 (L): C 177.495 177.495 177.205 0.290 RESID 226 (L): CA 55.599 55.599 55.247 0.352 RESID 226 (L): CB 41.281 41.281 42.552 -1.271 RESID 226 (L): H 8.015 8.015 8.031 -0.016 RESID 227 (S): N 120.320 120.320 115.916 4.404 RESID 227 (S): HA 4.600 4.600 4.427 0.173 RESID 227 (S): C 175.492 175.492 174.568 0.924 RESID 227 (S): CA 57.239 57.239 57.576 -0.337 RESID 227 (S): CB 66.278 66.278 65.149 1.129 RESID 227 (S): H 9.654 9.654 8.129 1.525 RESID 228 (Q): N 127.511 127.511 123.304 4.207 RESID 228 (Q): HA 4.694 4.694 3.947 0.747 RESID 228 (Q): H 8.248 8.248 8.926 -0.678 RESID 229 (D): N 124.358 124.358 118.313 6.045 RESID 229 (D): HA 4.374 4.374 4.352 0.022 RESID 229 (D): C 178.793 178.793 178.276 0.517 RESID 229 (D): CA 58.142 58.142 57.409 0.733 RESID 229 (D): CB 43.242 43.242 40.300 2.942 RESID 229 (D): H 8.138 8.138 8.522 -0.384 RESID 230 (D): N 119.694 119.694 120.014 -0.320 RESID 230 (D): HA 4.422 4.422 4.492 -0.070 RESID 230 (D): C 177.736 177.736 178.039 -0.303 RESID 230 (D): CA 57.922 57.922 57.072 0.850 RESID 230 (D): CB 43.236 43.236 40.907 2.329 RESID 230 (D): H 7.393 7.393 7.489 -0.096 RESID 231 (I): N 120.364 120.364 119.736 0.628 RESID 231 (I): HA 3.665 3.665 3.597 0.068 RESID 231 (I): C 177.631 177.631 177.770 -0.139 RESID 231 (I): CA 65.499 65.499 65.380 0.119 RESID 231 (I): CB 38.513 38.513 38.004 0.509 RESID 231 (I): H 8.115 8.115 7.710 0.405 RESID 232 (K): N 119.156 119.156 120.429 -1.273 RESID 232 (K): HA 4.114 4.114 4.116 -0.002 RESID 232 (K): C 180.574 180.574 179.104 1.470 RESID 232 (K): CA 59.560 59.560 59.411 0.149 RESID 232 (K): CB 31.797 31.797 31.743 0.054 RESID 232 (K): H 8.607 8.607 8.418 0.189 RESID 233 (G): N 106.425 106.425 108.263 -1.838 RESID 233 (G): C 176.098 176.098 175.941 0.157 RESID 233 (G): CA 47.637 47.637 46.826 0.811 RESID 233 (G): H 8.075 8.075 7.763 0.312 RESID 234 (I): N 125.119 125.119 122.066 3.053 RESID 234 (I): C 178.231 178.231 177.585 0.646 RESID 234 (I): CA 61.593 61.593 63.667 -2.074 RESID 234 (I): CB 37.546 37.546 38.502 -0.956 RESID 234 (I): H 8.539 8.539 7.515 1.024 RESID 235 (Q): N 122.877 122.877 118.940 3.937 RESID 235 (Q): HA 4.357 4.357 4.112 0.245 RESID 235 (Q): C 180.105 180.105 178.386 1.719 RESID 235 (Q): CA 57.887 57.887 59.136 -1.249 RESID 235 (Q): CB 27.537 27.537 28.813 -1.276 RESID 235 (Q): H 8.296 8.296 8.322 -0.026 RESID 236 (K): N 123.678 123.678 119.274 4.404 RESID 236 (K): HA 4.082 4.082 4.273 -0.191 RESID 236 (K): C 178.169 178.169 177.974 0.195 RESID 236 (K): CA 59.376 59.376 58.825 0.550 RESID 236 (K): CB 31.978 31.978 31.888 0.090 RESID 236 (K): H 8.024 8.024 7.824 0.200 RESID 237 (L): N 116.873 116.873 118.817 -1.944 RESID 237 (L): HA 3.987 3.987 4.337 -0.350 RESID 237 (L): C 177.893 177.893 177.713 0.180 RESID 237 (L): CA 57.439 57.439 56.511 0.928 RESID 237 (L): CB 43.613 43.613 42.649 0.964 RESID 237 (L): H 6.888 6.888 7.337 -0.449 RESID 238 (Y): N 112.237 112.237 117.206 -4.969 RESID 238 (Y): HA 4.651 4.651 4.603 0.048 RESID 238 (Y): C 176.082 176.082 176.127 -0.045 RESID 238 (Y): CA 59.636 59.636 59.655 -0.019 RESID 238 (Y): CB 41.398 41.398 39.779 1.619 RESID 238 (Y): H 7.445 7.445 8.528 -1.083 RESID 239 (G): N 110.906 110.906 106.279 4.627 RESID 239 (G): C 171.269 171.269 172.543 -1.274 RESID 239 (G): CA 43.886 43.886 45.231 -1.345 RESID 239 (G): H 8.443 8.443 7.851 0.592 RESID 240 (K): N 114.281 114.281 121.889 -7.608 RESID 240 (K): HA 4.738 4.738 4.519 0.219 RESID 240 (K): C 177.527 177.527 175.458 2.069 RESID 240 (K): CA 54.958 54.958 56.115 -1.157 RESID 240 (K): CB 34.275 34.275 33.023 1.252 RESID 240 (K): H 7.873 7.873 8.380 -0.507 RESID 241 (R): N 123.758 123.758 123.945 -0.187 RESID 241 (R): HA 3.997 3.997 4.489 -0.492 RESID 241 (R): C 176.026 176.026 174.159 1.867 RESID 241 (R): CA 57.492 57.492 55.680 1.812 RESID 241 (R): CB 30.371 30.371 32.471 -2.100 RESID 241 (R): H 7.742 7.742 8.550 -0.808 RESID 246 (K): HA 4.340 4.340 4.592 -0.252 RESID 246 (K): C 175.403 175.403 176.035 -0.632 RESID 246 (K): CA 56.509 56.509 55.805 0.704 RESID 246 (K): CB 32.858 32.858 34.764 -1.905 N HA C CA CB H RESID 3 (E): -0.166 -0.341 -1.656 -1.550 0.056 -0.158 RESID 4 (A): 2.575 0.392 -1.232 -0.127 0.664 -0.405 RESID 5 (G): 1.920 ----- -0.839 1.870 ----- -0.221 RESID 6 (G): 0.126 ----- -0.260 0.271 ----- 0.522 RESID 7 (M): 0.626 0.019 1.059 -0.538 -1.536 0.325 RESID 8 (S): 2.605 -0.509 -0.200 1.128 0.760 0.485 RESID 9 (E): 0.831 0.257 -0.385 -0.084 0.067 -0.049 RESID 10 (L): 2.377 ----- -0.012 -0.260 0.105 -0.077 RESID 11 (Q): 1.113 0.055 -0.114 0.202 -0.525 0.069 RESID 12 (W): 0.422 0.040 1.120 0.212 -0.457 -0.282 RESID 13 (E): 2.248 ----- 0.206 0.116 -0.537 0.380 RESID 14 (Q): 1.270 0.194 1.122 0.056 -0.687 0.232 RESID 15 (A): 2.115 0.708 -0.052 -0.061 0.524 0.961 RESID 16 (Q): 1.099 -0.142 -0.601 1.607 -0.056 1.059 RESID 17 (D): -0.211 0.134 -0.685 0.121 0.871 0.252 RESID 18 (Y): 2.851 -0.016 0.456 1.027 1.810 -0.038 RESID 19 (L): 0.566 0.325 3.339 1.095 -1.048 1.179 RESID 20 (K): 6.585 -0.092 0.050 1.122 -0.125 1.176 RESID 21 (R): -0.567 -0.900 -0.139 1.069 0.022 0.480 RESID 22 (F): -7.345 0.838 0.129 -3.231 0.012 0.588 RESID 23 (Y): 0.712 ----- -1.844 3.300 2.393 0.521 RESID 24 (L): -0.365 0.573 0.631 1.082 -4.210 -0.172 RESID 25 (Y): -3.490 -0.276 -1.166 0.253 1.371 -0.539 RESID 26 (D): 3.544 -0.610 -0.719 -1.326 -1.999 0.119 RESID 27 (S): ----- ----- -1.000 0.407 0.613 ----- RESID 28 (E): 0.970 0.252 -0.504 -1.692 0.077 -0.418 RESID 29 (T): 0.154 0.055 -0.575 -1.570 0.514 -0.027 RESID 30 (K): ----- 0.242 ----- ----- ----- 0.218 RESID 31 (N): ----- -0.028 ----- ----- 0.105 ----- RESID 32 (A): 2.039 0.166 -0.345 -0.756 -0.378 -0.173 RESID 33 (N): 1.643 0.133 -0.178 -1.408 -0.231 0.273 RESID 34 (S): 1.394 0.121 -0.519 -0.457 0.556 0.652 RESID 35 (L): 1.091 -0.474 0.539 0.245 -1.051 1.024 RESID 36 (E): -0.282 -0.007 -0.617 0.270 0.755 0.063 RESID 37 (A): -1.617 -0.037 1.635 0.707 -0.045 -0.068 RESID 38 (K): -0.300 0.135 -1.240 -1.385 -0.873 0.324 RESID 39 (L): 3.357 -0.035 0.006 -0.193 -0.696 -0.083 RESID 40 (K): -0.801 0.691 0.888 0.332 -0.408 0.309 RESID 41 (E): 3.038 -0.029 -0.067 0.767 1.049 0.078 RESID 42 (M): 3.288 -0.282 -0.567 1.093 -2.233 0.069 RESID 43 (Q): 1.673 -0.262 -1.321 1.236 -1.107 0.956 RESID 44 (K): -0.047 -0.187 0.868 1.291 0.210 0.971 RESID 45 (F): 3.298 -0.427 0.878 2.235 0.392 0.696 RESID 46 (F): -3.743 0.199 -1.981 -0.082 -1.292 -0.327 RESID 47 (G): 3.033 ----- 0.759 1.660 ----- -0.474 RESID 48 (L): 2.689 0.280 -1.906 -1.581 0.476 1.133 RESID 49 (P): ----- -0.161 0.087 -0.212 -0.816 ----- RESID 50 (I): 8.570 0.056 0.950 -1.160 -0.718 0.699 RESID 51 (T): -1.875 0.073 1.355 0.205 0.917 0.237 RESID 52 (G): 1.589 ----- -4.067 0.824 ----- 0.895 RESID 53 (M): -1.756 -0.523 -0.024 -1.448 0.994 0.547 RESID 54 (L): 0.712 -0.494 0.294 0.056 -0.414 -0.391 RESID 55 (N): -2.643 0.050 0.333 -1.969 0.971 -1.736 RESID 56 (S): 5.872 0.230 0.029 -2.307 0.262 0.164 RESID 57 (R): 1.990 -0.110 0.267 -0.111 -0.689 -0.696 RESID 58 (V): -1.596 -0.197 -0.144 0.275 1.117 -0.488 RESID 59 (I): 1.857 -0.206 -0.924 0.860 -0.045 -0.666 RESID 60 (E): -0.705 -0.210 0.836 -0.587 0.061 0.395 RESID 61 (I): 3.449 -0.540 2.292 1.222 -0.812 -0.231 RESID 62 (M): 2.895 -0.553 -1.719 0.959 -1.304 0.605 RESID 63 (Q): 1.898 -0.028 0.091 -0.161 -0.530 -0.037 RESID 64 (K): -0.723 0.064 -0.071 1.253 -0.894 -0.056 RESID 65 (P): ----- -2.207 -0.371 -0.001 -0.664 ----- RESID 66 (R): -7.461 -0.078 -0.008 -2.273 2.987 -0.650 RESID 67 (C): 4.565 -0.373 -0.043 2.681 -0.940 -0.144 RESID 68 (G): 3.808 ----- -1.721 1.670 ----- 0.508 RESID 69 (V): 5.598 -0.581 -0.394 3.032 -2.265 1.819 RESID 70 (P): ----- 0.372 -1.075 0.634 -0.202 ----- RESID 71 (D): 0.420 -0.490 -0.056 1.751 -1.771 -0.204 RESID 72 (V): -1.788 -0.129 -0.086 -1.410 0.805 -1.247 RESID 73 (A): -4.335 -0.268 1.748 0.465 -0.876 -0.305 RESID 74 (E): 1.109 -0.289 2.124 1.429 -1.778 -0.194 RESID 75 (Y): -1.264 0.268 1.031 0.163 -0.487 -0.408 RESID 76 (S): -2.842 -0.532 0.671 -0.022 0.142 -0.764 RESID 77 (L): 2.242 0.086 1.069 -0.324 0.637 -0.638 RESID 78 (F): -0.071 0.150 -1.386 0.162 0.028 -0.016 RESID 79 (P): ----- -0.209 1.049 1.272 -1.057 ----- RESID 80 (N): -1.375 -0.224 -1.058 0.042 0.079 -0.293 RESID 81 (S): ----- 0.172 ----- -1.379 0.080 ----- RESID 82 (P): ----- 0.030 -1.790 -0.858 -0.831 ----- RESID 83 (K): -4.456 -0.487 -2.447 -1.596 1.810 -0.300 RESID 84 (W): -2.475 -0.586 0.287 -0.253 2.203 -0.355 RESID 85 (T): -2.637 0.073 -0.109 0.623 -0.192 0.366 RESID 86 (S): -0.805 0.254 -1.174 -1.930 0.731 -0.159 RESID 87 (K): 0.479 0.024 ----- -0.169 -0.489 -0.129 RESID 88 (V): 1.028 -0.210 0.988 -0.153 -1.353 0.095 RESID 89 (V): 6.924 -0.200 0.707 0.311 0.211 0.211 RESID 90 (T): 1.905 0.007 0.807 -0.305 -0.234 0.891 RESID 91 (Y): 2.386 0.134 -1.539 -0.452 1.178 0.516 RESID 92 (R): 0.221 0.073 -0.237 0.305 -0.086 -0.118 RESID 93 (I): 2.117 0.298 -1.157 1.126 1.144 0.148 RESID 94 (V): -1.457 0.016 -0.830 -0.987 0.454 0.776 RESID 95 (S): 1.761 0.057 -1.860 -0.270 0.308 -0.251 RESID 96 (Y): -0.561 -0.624 0.957 2.075 0.709 0.178 RESID 97 (T): ----- ----- ----- -2.496 -2.492 ----- RESID 98 (R): 0.639 0.297 0.437 -0.783 0.001 0.100 RESID 99 (D): 0.844 -0.075 -0.691 0.034 0.443 1.110 RESID 100 (L): -0.590 0.298 -0.537 -1.098 1.500 -0.722 RESID 102 (H): ----- 0.027 0.090 -0.593 -1.569 ----- RESID 103 (I): -3.211 0.332 0.032 -1.075 -0.233 0.104 RESID 104 (T): 2.073 0.005 -1.087 -0.206 -0.484 -0.650 RESID 105 (V): 1.952 0.262 -0.233 2.179 0.432 -0.828 RESID 106 (D): 0.367 -0.114 1.112 0.632 -0.561 0.569 RESID 107 (R): 2.659 0.055 0.859 0.600 0.471 0.549 RESID 108 (L): 0.299 0.146 -0.104 0.321 -0.111 0.990 RESID 109 (V): 3.950 -0.263 -0.669 1.036 -0.013 0.566 RESID 110 (S): -3.341 0.136 -0.107 0.219 -0.119 -0.320 RESID 111 (K): 0.447 -0.066 0.100 0.525 -0.014 0.226 RESID 112 (A): 3.415 -0.336 0.603 1.114 0.463 0.803 RESID 113 (L): -4.446 -0.344 1.554 -0.363 -1.489 -0.586 RESID 114 (N): -1.034 -0.025 -0.461 -0.536 0.046 -0.149 RESID 115 (M): 3.055 0.019 -0.028 0.698 -0.624 0.211 RESID 116 (W): -1.682 0.256 -0.354 0.473 1.597 -0.713 RESID 117 (G): -1.776 ----- -0.820 0.694 ----- 1.393 RESID 118 (K): -1.266 0.208 -0.092 -0.041 -0.514 0.262 RESID 119 (E): -2.726 0.468 2.710 -0.648 0.826 0.220 RESID 120 (I): -2.142 0.747 -0.191 0.844 2.052 0.022 RESID 121 (P): ----- 0.238 -1.588 -0.941 -0.672 ----- RESID 122 (L): 2.331 -0.141 -2.767 0.063 2.296 -0.566 RESID 123 (H): 2.727 -0.190 -1.030 -0.673 0.565 -0.979 RESID 124 (F): -4.227 0.479 0.101 0.625 0.427 -0.490 RESID 125 (R): 0.101 -0.138 -2.384 -0.539 -0.514 -0.754 RESID 126 (K): 6.028 -0.792 0.296 0.535 -0.932 -0.128 RESID 127 (V): 6.671 0.317 0.571 -1.896 2.334 0.571 RESID 128 (V): -1.867 0.321 -0.472 0.758 0.272 0.402 RESID 129 (W): -0.656 -0.084 -1.699 -0.797 2.466 0.136 RESID 130 (G): -3.817 ----- -0.163 0.126 ----- -0.181 RESID 131 (T): 1.084 -0.357 -0.899 1.488 -0.910 -0.024 RESID 132 (A): 5.701 -0.018 -1.414 -0.704 1.323 -0.456 RESID 133 (D): 3.304 -0.052 0.608 0.744 -1.021 -0.031 RESID 134 (I): 4.362 -0.297 -0.606 0.809 0.273 0.835 RESID 135 (M): -0.120 0.010 0.816 0.416 -1.622 -0.902 RESID 136 (I): 1.452 0.700 -0.492 1.292 4.336 0.213 RESID 137 (G): -2.247 ----- -1.102 1.077 ----- 0.321 RESID 138 (F): 0.194 0.104 -0.070 -0.832 -0.660 -0.287 RESID 139 (A): -0.841 0.123 -0.629 -1.324 1.452 0.510 RESID 140 (R): -1.987 0.130 -2.094 -0.809 0.351 0.074 RESID 141 (G): 0.045 ----- 0.318 -1.061 ----- -0.096 RESID 142 (A): -1.359 0.016 -0.706 0.626 0.065 0.098 RESID 143 (H): 5.113 0.560 -1.765 -0.524 -2.374 0.438 RESID 144 (G): 5.550 ----- 0.697 1.530 ----- -2.350 RESID 145 (D): -1.560 -0.129 0.804 -1.028 -1.962 -0.523 RESID 146 (S): 9.579 -0.283 -1.937 0.330 -0.966 -0.055 RESID 147 (Y): 1.553 0.527 -3.418 -3.809 0.257 -1.046 RESID 148 (P): ----- 0.420 3.549 0.802 -1.411 ----- RESID 149 (F): 0.203 ----- 0.903 -0.247 -1.412 -0.378 RESID 150 (D): -1.413 0.483 0.469 -0.950 2.664 -1.016 RESID 151 (G): 1.091 ----- -1.707 -0.714 ----- 0.986 RESID 152 (P): ----- -0.018 1.699 0.678 -0.496 ----- RESID 153 (G): 5.192 ----- 0.782 -0.880 ----- 3.473 RESID 154 (N): -1.593 -0.280 -0.601 1.878 -1.836 0.709 RESID 155 (T): 7.303 1.424 3.367 -1.461 2.668 0.939 RESID 156 (L): -2.125 0.325 -0.423 -0.296 1.328 0.047 RESID 157 (A): -0.437 0.254 0.594 -0.672 1.484 -0.322 RESID 158 (H): -6.410 -0.129 -2.006 2.211 -0.570 0.953 RESID 159 (A): -7.424 0.534 -0.770 1.287 2.147 -1.916 RESID 160 (F): 1.237 -0.236 0.019 0.292 -0.661 0.075 RESID 161 (A): 1.243 -0.559 -0.866 1.332 -3.031 -0.496 RESID 162 (P): ----- -1.511 -2.558 1.271 0.828 ----- RESID 163 (G): -2.458 ----- -1.691 -0.582 ----- -1.882 RESID 165 (G): -5.496 ----- 2.306 -1.183 ----- 1.223 RESID 166 (L): ----- 0.027 -0.978 0.427 -0.600 ----- RESID 167 (G): -0.141 ----- 0.266 2.117 ----- 0.391 RESID 168 (G): 13.164 ----- -2.151 1.326 ----- -0.362 RESID 169 (D): 1.902 ----- 0.039 2.208 -2.323 0.920 RESID 170 (A): -3.551 0.342 -0.524 0.360 1.185 -0.350 RESID 171 (H): -0.888 0.218 -1.038 -2.283 1.451 0.733 RESID 172 (F): 0.133 -0.095 -0.743 0.421 0.897 0.125 RESID 173 (D): 0.692 -0.378 0.902 1.084 -0.060 -0.767 RESID 174 (E): 6.199 ----- -0.761 -1.595 0.563 0.859 RESID 175 (D): -1.016 0.165 0.077 0.789 -1.482 0.335 RESID 176 (E): -2.283 ----- -0.909 -1.694 -4.187 -0.827 RESID 177 (R): 2.905 0.397 -0.291 -1.465 -2.064 -0.602 RESID 178 (W): 3.301 -0.208 -0.420 0.758 -0.530 0.526 RESID 179 (T): -0.848 0.388 0.728 -2.674 1.747 0.230 RESID 180 (D): -2.494 -0.367 -1.873 -2.610 -0.590 -0.321 RESID 181 (G): 1.495 ----- -1.018 1.148 ----- -0.024 RESID 182 (S): 0.517 -0.000 -0.677 0.090 0.080 0.480 RESID 183 (S): 1.094 -0.134 -0.623 0.838 1.946 -0.016 RESID 184 (L): 3.083 -0.176 -0.129 0.458 -1.291 -0.067 RESID 185 (G): 1.720 ----- -1.712 0.376 ----- 0.295 RESID 186 (I): 0.994 -0.286 -0.534 -0.727 0.346 0.908 RESID 187 (N): 0.356 -0.636 -1.108 2.266 0.769 0.237 RESID 188 (F): 3.132 0.251 -1.813 -0.433 -0.138 0.962 RESID 189 (L): -0.368 -0.274 1.274 0.197 -1.117 0.520 RESID 190 (Y): ----- 0.517 0.535 0.935 2.451 ----- RESID 191 (A): -0.883 0.306 1.352 0.486 0.708 -0.900 RESID 192 (A): -0.243 -0.046 -1.181 -0.303 -1.953 0.853 RESID 193 (T): 1.409 -0.315 ----- 1.000 -1.409 0.467 RESID 194 (H): -0.917 0.098 -0.826 0.478 -1.934 0.022 RESID 195 (A): -1.032 0.135 ----- 1.016 0.076 0.232 RESID 196 (L): -3.193 0.195 -1.303 -1.161 -1.259 -0.106 RESID 197 (G): 3.282 ----- 3.355 0.970 ----- -0.551 RESID 198 (H): 2.538 0.469 1.447 0.284 -1.738 -0.031 RESID 199 (S): 3.554 0.038 -1.456 -3.411 0.539 0.013 RESID 200 (L): -3.204 ----- 0.417 0.452 1.848 0.284 RESID 201 (G): 1.831 ----- -0.543 -1.234 ----- 0.159 RESID 202 (M): -2.047 0.174 1.485 -1.079 -1.094 0.927 RESID 203 (G): -0.842 ----- 0.217 -0.822 ----- 0.209 RESID 204 (H): -2.157 0.947 -0.444 -2.138 -0.762 -0.341 RESID 205 (S): -1.122 0.017 -1.255 -2.484 -0.731 -1.136 RESID 206 (S): 2.364 -1.120 -0.818 4.626 0.232 -0.479 RESID 207 (D): 4.351 0.263 -1.064 -1.038 -0.685 0.516 RESID 208 (P): ----- 0.205 1.782 -0.929 -0.443 ----- RESID 209 (N): 3.426 -0.020 1.379 1.902 0.782 0.579 RESID 210 (A): 3.551 -0.420 0.841 1.413 -1.484 1.048 RESID 211 (V): 7.298 0.209 2.737 -0.932 -1.400 2.697 RESID 212 (M): -2.783 ----- 2.497 -0.332 -5.046 0.013 RESID 213 (Y): 6.352 1.167 3.282 -0.021 0.962 0.342 RESID 214 (P): ----- -0.995 0.714 1.817 1.429 ----- RESID 215 (T): -10.058 -0.035 0.165 -1.177 2.269 -0.919 RESID 216 (Y): -1.156 -0.079 1.269 0.098 2.286 0.379 RESID 217 (G): 2.517 ----- 1.144 0.485 ----- -0.416 RESID 218 (N): 4.216 0.138 -0.737 0.094 -0.757 -0.070 RESID 219 (G): 1.940 ----- -0.745 -0.157 ----- -0.464 RESID 220 (D): 2.250 ----- ----- ----- ----- -0.158 RESID 221 (P): ----- ----- 0.736 -5.609 -0.975 ----- RESID 222 (Q): -2.214 0.100 -0.915 -0.499 0.344 -0.197 RESID 223 (N): 2.847 0.141 -1.220 -0.506 -0.708 -0.271 RESID 224 (F): -0.439 0.255 -0.586 0.464 1.171 -0.992 RESID 225 (K): -1.023 0.695 0.508 0.768 -0.021 0.469 RESID 226 (L): -1.471 0.204 0.290 0.352 -1.271 -0.016 RESID 227 (S): 4.404 0.173 0.924 -0.337 1.129 1.525 RESID 228 (Q): 4.207 0.747 ----- ----- ----- -0.678 RESID 229 (D): 6.045 0.022 0.517 0.733 2.942 -0.384 RESID 230 (D): -0.320 -0.070 -0.303 0.850 2.329 -0.096 RESID 231 (I): 0.628 0.068 -0.139 0.119 0.509 0.405 RESID 232 (K): -1.273 -0.002 1.470 0.149 0.054 0.189 RESID 233 (G): -1.838 ----- 0.157 0.811 ----- 0.312 RESID 234 (I): 3.053 ----- 0.646 -2.074 -0.956 1.024 RESID 235 (Q): 3.937 0.245 1.719 -1.249 -1.276 -0.026 RESID 236 (K): 4.404 -0.191 0.195 0.550 0.090 0.200 RESID 237 (L): -1.944 -0.350 0.180 0.928 0.964 -0.449 RESID 238 (Y): -4.969 0.048 -0.045 -0.019 1.619 -1.083 RESID 239 (G): 4.627 ----- -1.274 -1.345 ----- 0.592 RESID 240 (K): -7.608 0.219 2.069 -1.157 1.252 -0.507 RESID 241 (R): -0.187 -0.492 1.867 1.812 -2.100 -0.808 RESID 246 (K): ----- -0.252 -0.632 0.704 -1.905 ----- DATA CS_STAT_INFO N RMS: 3.239 ppm Count: 217 Average Difference: -0.689 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 249 Average Difference: -0.017 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 230 Average Difference: 0.094 +/- 1.223 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 235 Average Difference: -0.032 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.336 ppm Count: 211 Average Difference: 0.050 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 218 Average Difference: -0.078 +/- 0.694 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.540 -0.233 RESID 2 (Q): C 176.492 176.492 175.669 0.823 RESID 2 (Q): CA 56.749 56.749 55.635 1.114 RESID 2 (Q): CB 28.654 28.654 28.974 -0.320 RESID 3 (E): N 121.668 121.668 123.261 -1.593 RESID 3 (E): HA 3.789 3.789 4.440 -0.651 RESID 3 (E): C 176.278 176.278 177.676 -1.398 RESID 3 (E): CA 57.059 57.059 57.408 -0.349 RESID 3 (E): CB 29.691 29.691 30.097 -0.406 RESID 3 (E): H 8.331 8.331 8.916 -0.585 RESID 4 (A): N 124.493 124.493 123.461 1.032 RESID 4 (A): HA 4.510 4.510 4.380 0.130 RESID 4 (A): C 178.428 178.428 179.765 -1.337 RESID 4 (A): CA 54.677 54.677 54.875 -0.198 RESID 4 (A): CB 18.709 18.709 18.500 0.209 RESID 4 (A): H 8.131 8.131 8.001 0.130 RESID 5 (G): N 108.204 108.204 108.124 0.080 RESID 5 (G): C 174.858 174.858 175.455 -0.597 RESID 5 (G): CA 47.661 47.661 46.239 1.422 RESID 5 (G): H 8.279 8.279 8.783 -0.504 RESID 6 (G): N 108.820 108.820 107.956 0.864 RESID 6 (G): C 174.189 174.189 173.930 0.259 RESID 6 (G): CA 44.413 44.413 44.354 0.059 RESID 6 (G): H 8.246 8.246 7.812 0.433 RESID 7 (M): N 119.938 119.938 119.721 0.217 RESID 7 (M): HA 4.659 4.659 4.621 0.038 RESID 7 (M): C 176.191 176.191 176.046 0.145 RESID 7 (M): CA 54.799 54.799 54.812 -0.013 RESID 7 (M): CB 33.046 33.046 33.523 -0.477 RESID 7 (M): H 8.005 8.005 7.744 0.261 RESID 8 (S): N 118.919 118.919 116.450 2.469 RESID 8 (S): HA 4.239 4.239 4.363 -0.124 RESID 8 (S): C 174.949 174.949 175.832 -0.883 RESID 8 (S): CA 58.160 58.160 58.693 -0.533 RESID 8 (S): CB 65.440 65.440 64.200 1.240 RESID 8 (S): H 8.731 8.731 8.437 0.294 RESID 9 (E): N 122.442 122.442 123.071 -0.629 RESID 9 (E): HA 4.321 4.321 4.117 0.204 RESID 9 (E): C 178.604 178.604 179.026 -0.422 RESID 9 (E): CA 59.467 59.467 59.657 -0.190 RESID 9 (E): CB 29.176 29.176 29.742 -0.566 RESID 9 (E): H 8.901 8.901 8.896 0.005 RESID 10 (L): N 120.568 120.568 120.437 0.131 RESID 10 (L): C 179.307 179.307 178.738 0.569 RESID 10 (L): CA 57.480 57.480 57.947 -0.467 RESID 10 (L): CB 41.575 41.575 41.726 -0.151 RESID 10 (L): H 8.020 8.020 8.189 -0.169 RESID 11 (Q): N 119.930 119.930 118.830 1.100 RESID 11 (Q): HA 4.134 4.134 4.057 0.077 RESID 11 (Q): C 178.330 178.330 178.255 0.075 RESID 11 (Q): CA 58.818 58.818 59.156 -0.338 RESID 11 (Q): CB 27.864 27.864 28.514 -0.650 RESID 11 (Q): H 7.811 7.811 7.622 0.189 RESID 12 (W): N 121.031 121.031 121.314 -0.283 RESID 12 (W): HA 4.414 4.414 4.415 -0.001 RESID 12 (W): C 178.874 178.874 178.274 0.600 RESID 12 (W): CA 60.507 60.507 60.600 -0.093 RESID 12 (W): CB 29.387 29.387 29.538 -0.151 RESID 12 (W): H 8.205 8.205 7.665 0.540 RESID 13 (E): N 121.877 121.877 119.996 1.881 RESID 13 (E): C 179.425 179.425 178.877 0.548 RESID 13 (E): CA 60.037 60.037 59.578 0.459 RESID 13 (E): CB 28.922 28.922 29.791 -0.869 RESID 13 (E): H 8.434 8.434 8.634 -0.200 RESID 14 (Q): N 120.449 120.449 118.654 1.795 RESID 14 (Q): HA 4.238 4.238 3.713 0.525 RESID 14 (Q): C 179.210 179.210 178.075 1.135 RESID 14 (Q): CA 58.882 58.882 58.257 0.625 RESID 14 (Q): CB 27.750 27.750 28.134 -0.384 RESID 14 (Q): H 8.124 8.124 8.236 -0.113 RESID 15 (A): N 123.114 123.114 121.476 1.638 RESID 15 (A): HA 4.390 4.390 4.054 0.336 RESID 15 (A): C 179.352 179.352 179.190 0.162 RESID 15 (A): CA 54.965 54.965 55.432 -0.467 RESID 15 (A): CB 18.663 18.663 18.025 0.638 RESID 15 (A): H 8.344 8.344 7.600 0.744 RESID 16 (Q): N 117.718 117.718 117.253 0.465 RESID 16 (Q): HA 3.782 3.782 3.904 -0.122 RESID 16 (Q): C 177.719 177.719 177.674 0.045 RESID 16 (Q): CA 60.281 60.281 58.336 1.945 RESID 16 (Q): CB 28.536 28.536 28.713 -0.177 RESID 16 (Q): H 8.500 8.500 7.485 1.015 RESID 17 (D): N 120.040 120.040 120.235 -0.195 RESID 17 (D): HA 4.536 4.536 4.303 0.233 RESID 17 (D): C 177.630 177.630 178.512 -0.882 RESID 17 (D): CA 57.805 57.805 56.988 0.817 RESID 17 (D): CB 41.864 41.864 40.355 1.509 RESID 17 (D): H 7.871 7.871 7.988 -0.117 RESID 18 (Y): N 122.465 122.465 118.266 4.199 RESID 18 (Y): HA 4.190 4.190 4.181 0.009 RESID 18 (Y): C 178.439 178.439 177.560 0.879 RESID 18 (Y): CA 61.846 61.846 61.372 0.474 RESID 18 (Y): CB 39.940 39.940 37.728 2.212 RESID 18 (Y): H 8.244 8.244 8.216 0.028 RESID 19 (L): N 117.635 117.635 117.171 0.464 RESID 19 (L): HA 4.132 4.132 3.869 0.263 RESID 19 (L): C 180.940 180.940 178.035 2.905 RESID 19 (L): CA 57.505 57.505 56.591 0.914 RESID 19 (L): CB 40.598 40.598 41.042 -0.444 RESID 19 (L): H 8.713 8.713 8.012 0.701 RESID 20 (K): N 124.594 124.594 116.359 8.235 RESID 20 (K): HA 4.084 4.084 4.088 -0.004 RESID 20 (K): C 178.387 178.387 177.693 0.694 RESID 20 (K): CA 59.805 59.805 58.735 1.070 RESID 20 (K): CB 32.456 32.456 32.519 -0.063 RESID 20 (K): H 8.815 8.815 7.193 1.622 RESID 21 (R): N 117.535 117.535 117.774 -0.239 RESID 21 (R): HA 3.719 3.719 4.390 -0.671 RESID 21 (R): C 178.498 178.498 178.353 0.145 RESID 21 (R): CA 59.244 59.244 57.883 1.361 RESID 21 (R): CB 29.441 29.441 29.580 -0.139 RESID 21 (R): H 7.810 7.810 7.135 0.675 RESID 22 (F): N 112.113 112.113 121.595 -9.482 RESID 22 (F): HA 4.911 4.911 4.027 0.884 RESID 22 (F): C 174.875 174.875 174.690 0.185 RESID 22 (F): CA 57.475 57.475 61.209 -3.734 RESID 22 (F): CB 39.169 39.169 39.397 -0.228 RESID 22 (F): H 8.010 8.010 7.627 0.383 RESID 23 (Y): N 116.187 116.187 115.662 0.525 RESID 23 (Y): C 173.455 173.455 175.456 -2.001 RESID 23 (Y): CA 58.427 58.427 55.394 3.033 RESID 23 (Y): CB 39.529 39.529 37.339 2.190 RESID 23 (Y): H 7.680 7.680 7.224 0.456 RESID 24 (L): N 115.570 115.570 116.677 -1.107 RESID 24 (L): HA 4.150 4.150 3.974 0.176 RESID 24 (L): C 176.661 176.661 176.396 0.265 RESID 24 (L): CA 56.152 56.152 55.193 0.959 RESID 24 (L): CB 36.863 36.863 41.175 -4.312 RESID 24 (L): H 7.238 7.238 7.558 -0.320 RESID 25 (Y): N 119.901 119.901 123.233 -3.332 RESID 25 (Y): HA 4.359 4.359 4.430 -0.071 RESID 25 (Y): C 173.784 173.784 174.594 -0.810 RESID 25 (Y): CA 58.247 58.247 58.342 -0.095 RESID 25 (Y): CB 39.079 39.079 37.591 1.488 RESID 25 (Y): H 7.845 7.845 8.375 -0.530 RESID 26 (D): N 129.338 129.338 127.348 1.990 RESID 26 (D): HA 4.451 4.451 5.039 -0.588 RESID 26 (D): C 175.282 175.282 176.429 -1.147 RESID 26 (D): CA 52.433 52.433 53.312 -0.879 RESID 26 (D): CB 41.249 41.249 42.744 -1.495 RESID 26 (D): H 8.108 8.108 7.871 0.237 RESID 27 (S): C 175.204 175.204 176.123 -0.919 RESID 27 (S): CA 59.424 59.424 60.312 -0.888 RESID 27 (S): CB 63.535 63.535 63.714 -0.179 RESID 28 (E): N 122.058 122.058 123.363 -1.305 RESID 28 (E): HA 4.325 4.325 4.135 0.190 RESID 28 (E): C 177.073 177.073 177.356 -0.283 RESID 28 (E): CA 57.212 57.212 59.604 -2.392 RESID 28 (E): CB 29.570 29.570 29.157 0.413 RESID 28 (E): H 8.255 8.255 8.806 -0.551 RESID 29 (T): N 114.161 114.161 113.656 0.505 RESID 29 (T): HA 4.260 4.260 4.208 0.052 RESID 29 (T): C 174.591 174.591 175.222 -0.631 RESID 29 (T): CA 61.976 61.976 63.645 -1.669 RESID 29 (T): CB 69.385 69.385 68.707 0.678 RESID 29 (T): H 7.498 7.498 7.479 0.019 RESID 30 (K): HA 4.218 4.218 4.002 0.216 RESID 30 (K): H 8.218 8.218 7.924 0.294 RESID 31 (N): HA 4.424 4.424 4.487 -0.063 RESID 31 (N): CB 39.133 39.133 38.945 0.188 RESID 32 (A): N 126.484 126.484 125.289 1.195 RESID 32 (A): HA 4.296 4.296 4.163 0.133 RESID 32 (A): C 178.012 178.012 178.309 -0.297 RESID 32 (A): CA 53.760 53.760 54.674 -0.914 RESID 32 (A): CB 18.770 18.770 19.172 -0.402 RESID 32 (A): H 8.411 8.411 8.645 -0.234 RESID 33 (N): N 116.885 116.885 115.531 1.354 RESID 33 (N): HA 4.698 4.698 4.482 0.216 RESID 33 (N): C 176.240 176.240 177.269 -1.029 RESID 33 (N): CA 54.187 54.187 55.771 -1.584 RESID 33 (N): CB 38.585 38.585 38.444 0.141 RESID 33 (N): H 8.309 8.309 8.132 0.177 RESID 34 (S): N 116.836 116.836 115.410 1.426 RESID 34 (S): HA 4.544 4.544 4.415 0.129 RESID 34 (S): C 175.253 175.253 175.778 -0.525 RESID 34 (S): CA 59.583 59.583 59.809 -0.226 RESID 34 (S): CB 63.919 63.919 63.396 0.523 RESID 34 (S): H 8.115 8.115 7.542 0.573 RESID 35 (L): N 125.355 125.355 124.141 1.214 RESID 35 (L): HA 3.576 3.576 4.044 -0.468 RESID 35 (L): C 177.973 177.973 177.967 0.006 RESID 35 (L): CA 58.497 58.497 58.391 0.107 RESID 35 (L): CB 40.692 40.692 41.585 -0.893 RESID 35 (L): H 8.312 8.312 8.031 0.281 RESID 36 (E): N 119.201 119.201 118.872 0.329 RESID 36 (E): HA 3.914 3.914 3.986 -0.072 RESID 36 (E): C 178.141 178.141 178.591 -0.450 RESID 36 (E): CA 59.659 59.659 59.347 0.312 RESID 36 (E): CB 29.313 29.313 28.335 0.978 RESID 36 (E): H 8.225 8.225 7.902 0.323 RESID 37 (A): N 120.746 120.746 122.416 -1.670 RESID 37 (A): HA 4.079 4.079 4.063 0.016 RESID 37 (A): C 181.485 181.485 179.672 1.813 RESID 37 (A): CA 55.459 55.459 54.807 0.652 RESID 37 (A): CB 18.167 18.167 18.177 -0.010 RESID 37 (A): H 7.917 7.917 7.799 0.118 RESID 38 (K): N 119.326 119.326 119.816 -0.490 RESID 38 (K): HA 4.331 4.331 4.256 0.075 RESID 38 (K): C 177.946 177.946 178.838 -0.892 RESID 38 (K): CA 57.704 57.704 58.726 -1.022 RESID 38 (K): CB 31.800 31.800 32.387 -0.587 RESID 38 (K): H 8.216 8.216 8.215 0.001 RESID 39 (L): N 122.736 122.736 119.993 2.743 RESID 39 (L): HA 3.941 3.941 3.956 -0.015 RESID 39 (L): C 178.819 178.819 178.615 0.204 RESID 39 (L): CA 58.081 58.081 58.448 -0.367 RESID 39 (L): CB 40.628 40.628 41.218 -0.590 RESID 39 (L): H 8.666 8.666 8.450 0.216 RESID 40 (K): N 118.411 118.411 119.424 -1.013 RESID 40 (K): HA 4.638 4.638 4.211 0.427 RESID 40 (K): C 179.329 179.329 179.221 0.108 RESID 40 (K): CA 60.133 60.133 59.577 0.556 RESID 40 (K): CB 31.785 31.785 32.125 -0.340 RESID 40 (K): H 8.227 8.227 7.560 0.667 RESID 41 (E): N 121.329 121.329 118.714 2.615 RESID 41 (E): HA 4.093 4.093 4.145 -0.052 RESID 41 (E): C 178.989 178.989 179.124 -0.135 RESID 41 (E): CA 59.760 59.760 59.025 0.735 RESID 41 (E): CB 29.836 29.836 29.284 0.552 RESID 41 (E): H 7.718 7.718 7.603 0.115 RESID 42 (M): N 123.817 123.817 121.631 2.186 RESID 42 (M): HA 4.107 4.107 4.267 -0.160 RESID 42 (M): C 177.719 177.719 178.214 -0.495 RESID 42 (M): CA 59.912 59.912 58.932 0.980 RESID 42 (M): CB 30.506 30.506 32.649 -2.143 RESID 42 (M): H 7.657 7.657 8.406 -0.749 RESID 43 (Q): N 119.998 119.998 118.777 1.221 RESID 43 (Q): HA 3.805 3.805 3.814 -0.009 RESID 43 (Q): C 177.604 177.604 178.802 -1.198 RESID 43 (Q): CA 59.965 59.965 59.672 0.293 RESID 43 (Q): CB 26.555 26.555 28.529 -1.974 RESID 43 (Q): H 8.910 8.910 8.552 0.358 RESID 44 (K): N 119.165 119.165 118.927 0.238 RESID 44 (K): HA 4.055 4.055 4.187 -0.132 RESID 44 (K): C 179.991 179.991 178.892 1.099 RESID 44 (K): CA 59.561 59.561 58.338 1.223 RESID 44 (K): CB 32.298 32.298 32.139 0.159 RESID 44 (K): H 8.507 8.507 7.691 0.816 RESID 45 (F): N 123.602 123.602 120.306 3.296 RESID 45 (F): HA 3.901 3.901 4.349 -0.448 RESID 45 (F): C 177.606 177.606 176.763 0.843 RESID 45 (F): CA 63.034 63.034 60.601 2.433 RESID 45 (F): CB 39.866 39.866 39.278 0.588 RESID 45 (F): H 8.445 8.445 7.796 0.649 RESID 46 (F): N 112.715 112.715 115.840 -3.125 RESID 46 (F): HA 4.597 4.597 4.478 0.119 RESID 46 (F): C 175.285 175.285 176.523 -1.238 RESID 46 (F): CA 60.675 60.675 59.384 1.291 RESID 46 (F): CB 39.459 39.459 39.916 -0.457 RESID 46 (F): H 8.272 8.272 8.199 0.073 RESID 47 (G): N 110.438 110.438 106.443 3.995 RESID 47 (G): C 174.935 174.935 174.868 0.067 RESID 47 (G): CA 47.011 47.011 45.053 1.958 RESID 47 (G): H 7.926 7.926 7.874 0.052 RESID 48 (L): N 121.830 121.830 119.655 2.175 RESID 48 (L): HA 4.924 4.924 4.822 0.102 RESID 48 (L): C 174.009 174.009 175.848 -1.839 RESID 48 (L): CA 51.835 51.835 53.262 -1.427 RESID 48 (L): CB 41.463 41.463 40.889 0.574 RESID 48 (L): H 8.762 8.762 7.555 1.207 RESID 49 (P): HA 4.238 4.238 4.403 -0.165 RESID 49 (P): C 176.874 176.874 176.791 0.083 RESID 49 (P): CA 63.518 63.518 63.894 -0.376 RESID 49 (P): CB 31.079 31.079 31.726 -0.646 RESID 50 (I): N 126.859 126.859 118.358 8.501 RESID 50 (I): HA 4.101 4.101 4.012 0.089 RESID 50 (I): C 176.540 176.540 175.622 0.918 RESID 50 (I): CA 60.956 60.956 61.821 -0.865 RESID 50 (I): CB 36.393 36.393 36.703 -0.310 RESID 50 (I): H 8.548 8.548 7.864 0.684 RESID 51 (T): N 116.443 116.443 121.781 -5.338 RESID 51 (T): HA 4.584 4.584 4.544 0.040 RESID 51 (T): C 176.672 176.672 175.313 1.359 RESID 51 (T): CA 60.979 60.979 60.702 0.277 RESID 51 (T): CB 71.505 71.505 70.741 0.764 RESID 51 (T): H 8.001 8.001 7.732 0.269 RESID 52 (G): N 112.719 112.719 113.738 -1.019 RESID 52 (G): C 170.609 170.609 173.647 -3.038 RESID 52 (G): CA 46.746 46.746 45.809 0.937 RESID 52 (G): H 9.499 9.499 9.079 0.420 RESID 53 (M): N 116.621 116.621 118.001 -1.380 RESID 53 (M): HA 4.023 4.023 4.701 -0.678 RESID 53 (M): C 174.695 174.695 174.701 -0.006 RESID 53 (M): CA 53.460 53.460 54.293 -0.833 RESID 53 (M): CB 35.408 35.408 34.866 0.542 RESID 53 (M): H 7.993 7.993 7.571 0.422 RESID 54 (L): N 122.679 122.679 125.578 -2.899 RESID 54 (L): HA 3.751 3.751 4.442 -0.691 RESID 54 (L): C 174.784 174.784 174.532 0.252 RESID 54 (L): CA 55.301 55.301 55.089 0.212 RESID 54 (L): CB 42.010 42.010 42.251 -0.241 RESID 54 (L): H 7.940 7.940 8.554 -0.614 RESID 55 (N): N 115.797 115.797 116.570 -0.773 RESID 55 (N): HA 4.749 4.749 4.601 0.148 RESID 55 (N): C 175.459 175.459 175.016 0.443 RESID 55 (N): CA 51.843 51.843 53.684 -1.841 RESID 55 (N): CB 40.357 40.357 38.772 1.585 RESID 55 (N): H 6.543 6.543 8.375 -1.832 RESID 56 (S): N 121.507 121.507 117.316 4.191 RESID 56 (S): HA 4.638 4.638 4.415 0.223 RESID 56 (S): C 175.727 175.727 175.943 -0.216 RESID 56 (S): CA 57.932 57.932 59.360 -1.428 RESID 56 (S): CB 63.786 63.786 63.781 0.005 RESID 56 (S): H 8.213 8.213 8.289 -0.076 RESID 57 (R): N 122.951 122.951 120.735 2.216 RESID 57 (R): HA 4.201 4.201 4.486 -0.285 RESID 57 (R): C 178.560 178.560 178.318 0.242 RESID 57 (R): CA 58.432 58.432 58.557 -0.125 RESID 57 (R): CB 29.105 29.105 29.375 -0.270 RESID 57 (R): H 7.895 7.895 8.636 -0.741 RESID 58 (V): N 118.778 118.778 121.070 -2.292 RESID 58 (V): HA 3.331 3.331 3.576 -0.245 RESID 58 (V): C 177.370 177.370 178.181 -0.811 RESID 58 (V): CA 66.382 66.382 65.657 0.725 RESID 58 (V): CB 32.209 32.209 31.229 0.980 RESID 58 (V): H 7.583 7.583 7.912 -0.329 RESID 59 (I): N 119.159 119.159 117.813 1.346 RESID 59 (I): HA 3.413 3.413 3.679 -0.266 RESID 59 (I): C 177.067 177.067 177.887 -0.820 RESID 59 (I): CA 63.633 63.633 62.924 0.709 RESID 59 (I): CB 36.696 36.696 36.763 -0.067 RESID 59 (I): H 7.323 7.323 7.945 -0.622 RESID 60 (E): N 119.367 119.367 120.227 -0.860 RESID 60 (E): HA 3.738 3.738 3.970 -0.232 RESID 60 (E): C 179.978 179.978 179.256 0.722 RESID 60 (E): CA 59.258 59.258 59.725 -0.467 RESID 60 (E): CB 29.388 29.388 29.465 -0.077 RESID 60 (E): H 7.879 7.879 7.498 0.381 RESID 61 (I): N 118.816 118.816 118.074 0.742 RESID 61 (I): HA 3.439 3.439 3.855 -0.416 RESID 61 (I): C 179.033 179.033 177.336 1.697 RESID 61 (I): CA 64.838 64.838 64.497 0.341 RESID 61 (I): CB 36.899 36.899 38.133 -1.234 RESID 61 (I): H 7.246 7.246 7.453 -0.207 RESID 62 (M): N 119.986 119.986 115.986 4.000 RESID 62 (M): HA 3.444 3.444 4.233 -0.789 RESID 62 (M): C 176.185 176.185 177.874 -1.689 RESID 62 (M): CA 59.014 59.014 56.602 2.412 RESID 62 (M): CB 31.250 31.250 31.809 -0.559 RESID 62 (M): H 7.835 7.835 7.352 0.483 RESID 63 (Q): N 116.163 116.163 116.517 -0.354 RESID 63 (Q): HA 4.278 4.278 4.215 0.063 RESID 63 (Q): C 176.727 176.727 176.713 0.014 RESID 63 (Q): CA 56.138 56.138 56.692 -0.554 RESID 63 (Q): CB 29.066 29.066 28.971 0.095 RESID 63 (Q): H 7.454 7.454 7.738 -0.284 RESID 64 (K): N 121.430 121.430 121.174 0.256 RESID 64 (K): HA 4.543 4.543 4.460 0.083 RESID 64 (K): C 174.724 174.724 174.404 0.320 RESID 64 (K): CA 55.517 55.517 53.594 1.923 RESID 64 (K): CB 31.597 31.597 32.811 -1.214 RESID 64 (K): H 7.483 7.483 7.492 -0.009 RESID 65 (P): HA 2.436 2.436 4.366 -1.930 RESID 65 (P): C 176.158 176.158 176.225 -0.067 RESID 65 (P): CA 62.888 62.888 63.182 -0.294 RESID 65 (P): CB 31.833 31.833 31.843 -0.010 RESID 66 (R): N 112.697 112.697 124.378 -11.681 RESID 66 (R): HA 4.408 4.408 4.450 -0.042 RESID 66 (R): C 174.478 174.478 174.949 -0.471 RESID 66 (R): CA 54.636 54.636 57.403 -2.767 RESID 66 (R): CB 34.673 34.673 31.821 2.852 RESID 66 (R): H 8.146 8.146 7.842 0.304 RESID 67 (C): N 121.740 121.740 114.350 7.390 RESID 67 (C): HA 4.440 4.440 4.601 -0.161 RESID 67 (C): C 175.659 175.659 175.490 0.169 RESID 67 (C): CA 59.195 59.195 57.709 1.486 RESID 67 (C): CB 30.206 30.206 31.606 -1.400 RESID 67 (C): H 7.757 7.757 8.155 -0.398 RESID 68 (G): N 116.217 116.217 112.619 3.598 RESID 68 (G): C 172.210 172.210 172.717 -0.507 RESID 68 (G): CA 46.559 46.559 45.266 1.293 RESID 68 (G): H 9.704 9.704 9.138 0.566 RESID 69 (V): N 126.372 126.372 117.657 8.715 RESID 69 (V): HA 3.831 3.831 3.994 -0.163 RESID 69 (V): C 173.538 173.538 173.322 0.216 RESID 69 (V): CA 61.368 61.368 56.910 4.458 RESID 69 (V): CB 32.523 32.523 32.797 -0.274 RESID 69 (V): H 9.113 9.113 7.185 1.928 RESID 70 (P): HA 4.950 4.950 3.637 1.313 RESID 70 (P): C 175.019 175.019 175.909 -0.890 RESID 70 (P): CA 63.348 63.348 61.960 1.388 RESID 70 (P): CB 32.358 32.358 32.819 -0.461 RESID 71 (D): N 118.986 118.986 119.170 -0.184 RESID 71 (D): HA 4.433 4.433 4.846 -0.413 RESID 71 (D): C 175.166 175.166 176.578 -1.412 RESID 71 (D): CA 55.368 55.368 55.206 0.162 RESID 71 (D): CB 39.864 39.864 42.656 -2.792 RESID 71 (D): H 8.054 8.054 8.709 -0.655 RESID 72 (V): N 112.953 112.953 117.526 -4.573 RESID 72 (V): HA 4.296 4.296 4.450 -0.154 RESID 72 (V): C 174.330 174.330 174.109 0.221 RESID 72 (V): CA 59.645 59.645 59.921 -0.276 RESID 72 (V): CB 33.872 33.872 33.865 0.007 RESID 72 (V): H 6.430 6.430 7.397 -0.967 RESID 73 (A): N 125.869 125.869 129.687 -3.818 RESID 73 (A): HA 4.305 4.305 4.699 -0.394 RESID 73 (A): C 177.382 177.382 176.730 0.652 RESID 73 (A): CA 52.049 52.049 51.876 0.173 RESID 73 (A): CB 19.951 19.951 20.736 -0.785 RESID 73 (A): H 8.177 8.177 8.132 0.045 RESID 74 (E): N 120.724 120.724 120.206 0.518 RESID 74 (E): HA 4.103 4.103 4.510 -0.407 RESID 74 (E): C 176.246 176.246 174.519 1.727 RESID 74 (E): CA 56.792 56.792 57.204 -0.412 RESID 74 (E): CB 29.785 29.785 30.694 -0.909 RESID 74 (E): H 8.381 8.381 8.525 -0.144 RESID 75 (Y): N 121.473 121.473 122.518 -1.045 RESID 75 (Y): HA 4.445 4.445 4.908 -0.463 RESID 75 (Y): C 175.633 175.633 174.364 1.269 RESID 75 (Y): CA 58.327 58.327 58.092 0.235 RESID 75 (Y): CB 38.413 38.413 40.135 -1.722 RESID 75 (Y): H 8.065 8.065 8.570 -0.505 RESID 76 (S): N 117.860 117.860 118.599 -0.739 RESID 76 (S): HA 3.886 3.886 3.710 0.176 RESID 76 (S): C 173.859 173.859 174.823 -0.964 RESID 76 (S): CA 58.250 58.250 58.780 -0.530 RESID 76 (S): CB 64.117 64.117 63.201 0.916 RESID 76 (S): H 7.748 7.748 8.450 -0.702 RESID 77 (L): N 123.789 123.789 123.217 0.572 RESID 77 (L): HA 4.146 4.146 3.592 0.554 RESID 77 (L): C 176.451 176.451 175.470 0.981 RESID 77 (L): CA 55.464 55.464 56.282 -0.818 RESID 77 (L): CB 41.957 41.957 41.590 0.367 RESID 77 (L): H 7.979 7.979 7.940 0.039 RESID 78 (F): N 119.275 119.275 115.550 3.725 RESID 78 (F): HA 4.876 4.876 4.372 0.504 RESID 78 (F): C 173.844 173.844 174.308 -0.464 RESID 78 (F): CA 55.372 55.372 57.221 -1.849 RESID 78 (F): CB 39.164 39.164 36.385 2.780 RESID 78 (F): H 7.827 7.827 7.604 0.223 RESID 79 (P): HA 4.356 4.356 4.490 -0.134 RESID 79 (P): C 176.433 176.433 176.143 0.290 RESID 79 (P): CA 63.850 63.850 62.904 0.946 RESID 79 (P): CB 31.692 31.692 32.708 -1.016 RESID 80 (N): N 118.057 118.057 116.999 1.058 RESID 80 (N): HA 4.647 4.647 4.793 -0.146 RESID 80 (N): C 174.305 174.305 174.138 0.167 RESID 80 (N): CA 52.860 52.860 52.652 0.208 RESID 80 (N): CB 39.583 39.583 40.376 -0.793 RESID 80 (N): H 8.068 8.068 8.293 -0.225 RESID 81 (S): HA 4.565 4.565 4.394 0.171 RESID 81 (S): CA 56.800 56.800 58.047 -1.247 RESID 81 (S): CB 63.128 63.128 63.582 -0.454 RESID 82 (P): HA 4.461 4.461 4.407 0.054 RESID 82 (P): C 174.589 174.589 176.529 -1.940 RESID 82 (P): CA 63.646 63.646 64.046 -0.400 RESID 82 (P): CB 31.254 31.254 32.294 -1.040 RESID 83 (K): N 114.578 114.578 119.543 -4.965 RESID 83 (K): HA 4.153 4.153 4.783 -0.630 RESID 83 (K): C 175.308 175.308 176.319 -1.011 RESID 83 (K): CA 54.407 54.407 55.358 -0.952 RESID 83 (K): CB 34.418 34.418 33.205 1.213 RESID 83 (K): H 7.356 7.356 7.587 -0.231 RESID 84 (W): N 122.455 122.455 124.251 -1.796 RESID 84 (W): HA 4.020 4.020 4.627 -0.607 RESID 84 (W): C 177.636 177.636 178.270 -0.634 RESID 84 (W): CA 57.471 57.471 56.715 0.756 RESID 84 (W): CB 30.318 30.318 28.137 2.181 RESID 84 (W): H 8.050 8.050 8.359 -0.309 RESID 85 (T): N 113.501 113.501 115.250 -1.749 RESID 85 (T): HA 4.573 4.573 4.584 -0.011 RESID 85 (T): C 174.757 174.757 174.382 0.375 RESID 85 (T): CA 62.130 62.130 61.521 0.609 RESID 85 (T): CB 69.107 69.107 69.534 -0.427 RESID 85 (T): H 8.861 8.861 8.535 0.326 RESID 86 (S): N 117.270 117.270 118.286 -1.016 RESID 86 (S): HA 4.741 4.741 4.484 0.257 RESID 86 (S): C 173.457 173.457 175.154 -1.697 RESID 86 (S): CA 56.739 56.739 58.172 -1.433 RESID 86 (S): CB 64.717 64.717 64.519 0.198 RESID 86 (S): H 7.743 7.743 7.755 -0.012 RESID 87 (K): N 120.329 120.329 120.120 0.209 RESID 87 (K): HA 4.229 4.229 4.238 -0.009 RESID 87 (K): CA 57.592 57.592 57.741 -0.149 RESID 87 (K): CB 32.123 32.123 32.450 -0.327 RESID 87 (K): H 8.285 8.285 8.528 -0.243 RESID 88 (V): N 117.531 117.531 117.978 -0.447 RESID 88 (V): HA 4.655 4.655 4.959 -0.304 RESID 88 (V): C 174.868 174.868 173.871 0.997 RESID 88 (V): CA 60.095 60.095 60.827 -0.732 RESID 88 (V): CB 33.695 33.695 35.132 -1.437 RESID 88 (V): H 7.428 7.428 7.352 0.076 RESID 89 (V): N 131.452 131.452 126.128 5.324 RESID 89 (V): HA 4.159 4.159 4.400 -0.241 RESID 89 (V): C 175.758 175.758 174.373 1.385 RESID 89 (V): CA 60.721 60.721 60.941 -0.219 RESID 89 (V): CB 34.173 34.173 34.635 -0.462 RESID 89 (V): H 8.603 8.603 8.495 0.108 RESID 90 (T): N 118.206 118.206 116.720 1.486 RESID 90 (T): HA 5.649 5.649 5.551 0.098 RESID 90 (T): C 174.579 174.579 173.366 1.213 RESID 90 (T): CA 58.959 58.959 59.195 -0.236 RESID 90 (T): CB 72.288 72.288 72.477 -0.188 RESID 90 (T): H 9.021 9.021 8.244 0.777 RESID 91 (Y): N 118.117 118.117 115.553 2.564 RESID 91 (Y): HA 5.698 5.698 5.466 0.232 RESID 91 (Y): C 171.233 171.233 172.771 -1.538 RESID 91 (Y): CA 55.432 55.432 55.979 -0.547 RESID 91 (Y): CB 42.260 42.260 41.026 1.234 RESID 91 (Y): H 8.555 8.555 7.991 0.564 RESID 92 (R): N 120.252 120.252 119.999 0.253 RESID 92 (R): HA 4.697 4.697 4.603 0.094 RESID 92 (R): C 173.932 173.932 174.490 -0.558 RESID 92 (R): CA 54.841 54.841 54.342 0.499 RESID 92 (R): CB 34.686 34.686 34.702 -0.016 RESID 92 (R): H 8.520 8.520 8.590 -0.070 RESID 93 (I): N 128.305 128.305 126.642 1.663 RESID 93 (I): HA 4.632 4.632 4.353 0.279 RESID 93 (I): C 175.468 175.468 176.629 -1.161 RESID 93 (I): CA 61.228 61.228 60.093 1.135 RESID 93 (I): CB 37.225 37.225 36.695 0.530 RESID 93 (I): H 8.886 8.886 8.801 0.085 RESID 94 (V): N 126.647 126.647 128.127 -1.480 RESID 94 (V): HA 3.996 3.996 4.026 -0.030 RESID 94 (V): C 175.670 175.670 176.408 -0.738 RESID 94 (V): CA 63.414 63.414 64.359 -0.945 RESID 94 (V): CB 33.019 33.019 32.506 0.513 RESID 94 (V): H 9.517 9.517 8.805 0.712 RESID 95 (S): N 113.398 113.398 112.617 0.781 RESID 95 (S): HA 4.701 4.701 4.807 -0.106 RESID 95 (S): C 170.684 170.684 172.755 -2.071 RESID 95 (S): CA 56.945 56.945 57.181 -0.236 RESID 95 (S): CB 65.276 65.276 65.114 0.162 RESID 95 (S): H 7.463 7.463 7.673 -0.210 RESID 96 (Y): N 116.512 116.512 119.839 -3.327 RESID 96 (Y): HA 4.264 4.264 4.668 -0.404 RESID 96 (Y): C 174.856 174.856 174.512 0.344 RESID 96 (Y): CA 58.637 58.637 56.456 2.181 RESID 96 (Y): CB 41.163 41.163 39.884 1.279 RESID 96 (Y): H 8.240 8.240 8.263 -0.023 RESID 97 (T): CA 57.798 57.798 60.557 -2.759 RESID 97 (T): CB 67.420 67.420 69.114 -1.694 RESID 98 (R): N 128.156 128.156 123.067 5.089 RESID 98 (R): HA 4.325 4.325 4.080 0.245 RESID 98 (R): C 177.625 177.625 176.022 1.603 RESID 98 (R): CA 57.214 57.214 57.876 -0.661 RESID 98 (R): CB 29.480 29.480 29.860 -0.380 RESID 98 (R): H 8.914 8.914 8.425 0.489 RESID 99 (D): N 120.592 120.592 116.990 3.602 RESID 99 (D): HA 4.381 4.381 4.650 -0.269 RESID 99 (D): C 175.679 175.679 175.196 0.483 RESID 99 (D): CA 56.436 56.436 54.634 1.802 RESID 99 (D): CB 42.370 42.370 41.617 0.753 RESID 99 (D): H 8.708 8.708 7.993 0.715 RESID 100 (L): N 116.829 116.829 118.790 -1.961 RESID 100 (L): HA 4.956 4.956 4.710 0.246 RESID 100 (L): C 173.335 173.335 173.992 -0.657 RESID 100 (L): CA 51.037 51.037 51.933 -0.896 RESID 100 (L): CB 46.267 46.267 43.916 2.351 RESID 100 (L): H 6.916 6.916 7.019 -0.103 RESID 102 (H): HA 4.175 4.175 4.216 -0.041 RESID 102 (H): C 177.649 177.649 177.672 -0.023 RESID 102 (H): CA 58.673 58.673 59.367 -0.694 RESID 102 (H): CB 28.434 28.434 30.166 -1.732 RESID 103 (I): N 115.170 115.170 118.278 -3.108 RESID 103 (I): HA 4.173 4.173 3.897 0.276 RESID 103 (I): C 177.214 177.214 177.303 -0.089 RESID 103 (I): CA 63.165 63.165 64.549 -1.384 RESID 103 (I): CB 37.765 37.765 37.966 -0.201 RESID 103 (I): H 8.234 8.234 8.248 -0.014 RESID 104 (T): N 119.374 119.374 117.102 2.272 RESID 104 (T): HA 4.045 4.045 4.116 -0.071 RESID 104 (T): C 175.612 175.612 176.746 -1.134 RESID 104 (T): CA 66.568 66.568 67.023 -0.455 RESID 104 (T): CB 68.077 68.077 68.540 -0.463 RESID 104 (T): H 6.947 6.947 7.806 -0.859 RESID 105 (V): N 123.263 123.263 121.175 2.088 RESID 105 (V): HA 3.438 3.438 3.706 -0.268 RESID 105 (V): C 177.322 177.322 177.707 -0.385 RESID 105 (V): CA 67.947 67.947 65.887 2.060 RESID 105 (V): CB 31.269 31.269 30.856 0.413 RESID 105 (V): H 7.407 7.407 8.350 -0.943 RESID 106 (D): N 119.972 119.972 119.803 0.169 RESID 106 (D): HA 4.322 4.322 4.536 -0.214 RESID 106 (D): C 179.747 179.747 178.611 1.136 RESID 106 (D): CA 58.235 58.235 57.541 0.694 RESID 106 (D): CB 40.362 40.362 41.034 -0.672 RESID 106 (D): H 8.627 8.627 8.131 0.496 RESID 107 (R): N 121.033 121.033 118.653 2.380 RESID 107 (R): HA 4.178 4.178 4.147 0.031 RESID 107 (R): C 179.485 179.485 178.616 0.869 RESID 107 (R): CA 59.580 59.580 59.045 0.535 RESID 107 (R): CB 30.208 30.208 29.776 0.432 RESID 107 (R): H 8.356 8.356 8.070 0.286 RESID 108 (L): N 121.463 121.463 121.157 0.306 RESID 108 (L): HA 4.305 4.305 4.191 0.114 RESID 108 (L): C 178.852 178.852 178.864 -0.012 RESID 108 (L): CA 57.882 57.882 57.638 0.244 RESID 108 (L): CB 41.315 41.315 41.592 -0.277 RESID 108 (L): H 8.790 8.790 7.967 0.823 RESID 109 (V): N 120.233 120.233 116.037 4.196 RESID 109 (V): HA 3.400 3.400 3.525 -0.125 RESID 109 (V): C 177.019 177.019 177.677 -0.658 RESID 109 (V): CA 68.046 68.046 66.857 1.189 RESID 109 (V): CB 31.189 31.189 31.289 -0.100 RESID 109 (V): H 8.787 8.787 7.881 0.906 RESID 110 (S): N 112.862 112.862 115.948 -3.086 RESID 110 (S): HA 4.300 4.300 4.127 0.173 RESID 110 (S): C 176.770 176.770 176.770 0.000 RESID 110 (S): CA 61.744 61.744 61.728 0.016 RESID 110 (S): CB 62.742 62.742 63.023 -0.281 RESID 110 (S): H 7.605 7.605 7.894 -0.289 RESID 111 (K): N 122.319 122.319 122.156 0.163 RESID 111 (K): HA 4.061 4.061 4.060 0.001 RESID 111 (K): C 178.309 178.309 178.057 0.252 RESID 111 (K): CA 59.814 59.814 59.195 0.619 RESID 111 (K): CB 32.509 32.509 32.575 -0.066 RESID 111 (K): H 8.156 8.156 7.937 0.219 RESID 112 (A): N 124.147 124.147 120.047 4.100 RESID 112 (A): HA 4.099 4.099 4.328 -0.229 RESID 112 (A): C 179.445 179.445 178.817 0.628 RESID 112 (A): CA 55.226 55.226 53.976 1.250 RESID 112 (A): CB 19.974 19.974 19.422 0.552 RESID 112 (A): H 8.278 8.278 7.371 0.907 RESID 113 (L): N 116.195 116.195 120.616 -4.421 RESID 113 (L): HA 3.751 3.751 4.065 -0.314 RESID 113 (L): C 179.537 179.537 177.960 1.577 RESID 113 (L): CA 57.744 57.744 58.006 -0.262 RESID 113 (L): CB 40.555 40.555 42.023 -1.468 RESID 113 (L): H 8.021 8.021 8.474 -0.453 RESID 114 (N): N 116.570 116.570 117.636 -1.066 RESID 114 (N): HA 4.546 4.546 4.547 -0.001 RESID 114 (N): C 177.136 177.136 177.516 -0.380 RESID 114 (N): CA 55.764 55.764 56.523 -0.759 RESID 114 (N): CB 38.623 38.623 38.542 0.081 RESID 114 (N): H 8.212 8.212 8.371 -0.159 RESID 115 (M): N 122.055 122.055 119.345 2.710 RESID 115 (M): HA 4.010 4.010 3.996 0.014 RESID 115 (M): C 177.681 177.681 177.722 -0.041 RESID 115 (M): CA 59.445 59.445 58.715 0.730 RESID 115 (M): CB 31.616 31.616 32.260 -0.644 RESID 115 (M): H 7.937 7.937 7.687 0.250 RESID 116 (W): N 117.115 117.115 118.907 -1.792 RESID 116 (W): HA 4.518 4.518 4.203 0.315 RESID 116 (W): C 179.054 179.054 179.286 -0.232 RESID 116 (W): CA 59.511 59.511 59.208 0.303 RESID 116 (W): CB 30.873 30.873 29.288 1.585 RESID 116 (W): H 6.783 6.783 7.510 -0.727 RESID 117 (G): N 104.511 104.511 106.389 -1.878 RESID 117 (G): C 175.035 175.035 175.776 -0.741 RESID 117 (G): CA 46.997 46.997 46.272 0.725 RESID 117 (G): H 9.302 9.302 7.943 1.359 RESID 118 (K): N 118.580 118.580 119.947 -1.367 RESID 118 (K): HA 4.207 4.207 3.984 0.223 RESID 118 (K): C 177.235 177.235 177.412 -0.177 RESID 118 (K): CA 57.891 57.891 58.062 -0.171 RESID 118 (K): CB 31.905 31.905 32.401 -0.496 RESID 118 (K): H 7.940 7.940 7.691 0.249 RESID 119 (E): N 113.749 113.749 116.602 -2.853 RESID 119 (E): HA 4.838 4.838 4.351 0.487 RESID 119 (E): C 178.024 178.024 175.493 2.531 RESID 119 (E): CA 55.275 55.275 55.969 -0.695 RESID 119 (E): CB 30.686 30.686 29.809 0.877 RESID 119 (E): H 7.763 7.763 7.467 0.296 RESID 120 (I): N 111.144 111.144 113.221 -2.077 RESID 120 (I): HA 5.371 5.371 4.656 0.715 RESID 120 (I): C 174.033 174.033 174.015 0.018 RESID 120 (I): CA 58.454 58.454 57.422 1.032 RESID 120 (I): CB 41.929 41.929 39.647 2.282 RESID 120 (I): H 7.518 7.518 7.558 -0.040 RESID 121 (P): HA 4.662 4.662 4.449 0.213 RESID 121 (P): C 174.784 174.784 176.469 -1.685 RESID 121 (P): CA 62.015 62.015 62.914 -0.899 RESID 121 (P): CB 29.385 29.385 30.015 -0.630 RESID 122 (L): N 121.531 121.531 119.094 2.437 RESID 122 (L): HA 4.339 4.339 4.435 -0.096 RESID 122 (L): C 173.977 173.977 176.996 -3.019 RESID 122 (L): CA 54.558 54.558 54.598 -0.040 RESID 122 (L): CB 45.399 45.399 42.960 2.439 RESID 122 (L): H 6.847 6.847 7.530 -0.683 RESID 123 (H): N 121.054 121.054 116.225 4.829 RESID 123 (H): HA 4.607 4.607 4.713 -0.106 RESID 123 (H): C 172.820 172.820 173.750 -0.930 RESID 123 (H): CA 54.509 54.509 55.602 -1.093 RESID 123 (H): CB 33.110 33.110 32.557 0.553 RESID 123 (H): H 7.760 7.760 8.568 -0.808 RESID 124 (F): N 120.465 120.465 124.381 -3.916 RESID 124 (F): HA 5.834 5.834 5.224 0.610 RESID 124 (F): C 175.677 175.677 175.359 0.318 RESID 124 (F): CA 56.292 56.292 55.353 0.939 RESID 124 (F): CB 41.822 41.822 41.423 0.399 RESID 124 (F): H 8.306 8.306 8.373 -0.067 RESID 125 (R): N 124.008 124.008 123.019 0.989 RESID 125 (R): HA 4.711 4.711 4.743 -0.032 RESID 125 (R): C 172.901 172.901 174.974 -2.073 RESID 125 (R): CA 54.274 54.274 54.868 -0.595 RESID 125 (R): CB 33.822 33.822 34.037 -0.215 RESID 125 (R): H 8.426 8.426 9.132 -0.706 RESID 126 (K): N 130.004 130.004 123.753 6.251 RESID 126 (K): HA 3.383 3.383 4.132 -0.749 RESID 126 (K): C 176.126 176.126 175.603 0.523 RESID 126 (K): CA 56.181 56.181 55.769 0.412 RESID 126 (K): CB 33.027 33.027 33.772 -0.745 RESID 126 (K): H 8.481 8.481 8.555 -0.074 RESID 127 (V): N 125.288 125.288 119.400 5.888 RESID 127 (V): HA 4.505 4.505 4.153 0.352 RESID 127 (V): C 175.565 175.565 175.045 0.520 RESID 127 (V): CA 59.949 59.949 61.771 -1.822 RESID 127 (V): CB 34.362 34.362 31.899 2.463 RESID 127 (V): H 8.721 8.721 8.151 0.570 RESID 128 (V): N 117.467 117.467 121.104 -3.637 RESID 128 (V): HA 4.329 4.329 4.030 0.299 RESID 128 (V): C 174.622 174.622 174.925 -0.303 RESID 128 (V): CA 62.118 62.118 61.903 0.215 RESID 128 (V): CB 32.510 32.510 31.952 0.558 RESID 128 (V): H 8.406 8.406 8.120 0.286 RESID 129 (W): N 119.986 119.986 121.276 -1.290 RESID 129 (W): HA 4.716 4.716 4.810 -0.094 RESID 129 (W): C 174.536 174.536 176.105 -1.569 RESID 129 (W): CA 55.917 55.917 56.751 -0.834 RESID 129 (W): CB 32.014 32.014 29.940 2.074 RESID 129 (W): H 7.435 7.435 7.393 0.042 RESID 130 (G): N 109.900 109.900 113.569 -3.669 RESID 130 (G): C 173.187 173.187 173.785 -0.598 RESID 130 (G): CA 44.480 44.480 44.501 -0.021 RESID 130 (G): H 8.006 8.006 8.365 -0.359 RESID 131 (T): N 116.142 116.142 116.219 -0.077 RESID 131 (T): HA 4.162 4.162 4.462 -0.300 RESID 131 (T): C 172.766 172.766 173.498 -0.732 RESID 131 (T): CA 63.212 63.212 61.766 1.446 RESID 131 (T): CB 69.308 69.308 70.147 -0.840 RESID 131 (T): H 8.233 8.233 8.185 0.048 RESID 132 (A): N 129.807 129.807 125.175 4.632 RESID 132 (A): HA 4.516 4.516 4.624 -0.108 RESID 132 (A): C 175.358 175.358 176.103 -0.745 RESID 132 (A): CA 49.366 49.366 50.516 -1.150 RESID 132 (A): CB 22.798 22.798 21.578 1.220 RESID 132 (A): H 7.962 7.962 8.454 -0.492 RESID 133 (D): N 122.896 122.896 120.481 2.415 RESID 133 (D): HA 4.421 4.421 4.488 -0.067 RESID 133 (D): C 177.314 177.314 176.698 0.616 RESID 133 (D): CA 57.919 57.919 56.389 1.530 RESID 133 (D): CB 40.471 40.471 41.824 -1.353 RESID 133 (D): H 8.251 8.251 8.195 0.056 RESID 134 (I): N 125.472 125.472 121.956 3.516 RESID 134 (I): HA 4.143 4.143 4.369 -0.226 RESID 134 (I): C 174.201 174.201 174.857 -0.656 RESID 134 (I): CA 61.271 61.271 61.094 0.177 RESID 134 (I): CB 38.710 38.710 38.106 0.604 RESID 134 (I): H 8.802 8.802 8.031 0.771 RESID 135 (M): N 127.265 127.265 127.593 -0.328 RESID 135 (M): HA 5.192 5.192 5.258 -0.066 RESID 135 (M): C 176.206 176.206 175.746 0.460 RESID 135 (M): CA 53.626 53.626 52.563 1.063 RESID 135 (M): CB 32.639 32.639 33.555 -0.916 RESID 135 (M): H 7.418 7.418 8.814 -1.396 RESID 136 (I): N 125.440 125.440 124.085 1.355 RESID 136 (I): HA 5.589 5.589 4.904 0.685 RESID 136 (I): C 175.190 175.190 175.916 -0.726 RESID 136 (I): CA 60.108 60.108 58.755 1.353 RESID 136 (I): CB 40.940 40.940 36.642 4.298 RESID 136 (I): H 9.124 9.124 8.825 0.299 RESID 137 (G): N 112.211 112.211 114.635 -2.424 RESID 137 (G): C 170.855 170.855 171.758 -0.903 RESID 137 (G): CA 45.405 45.405 43.844 1.561 RESID 137 (G): H 8.594 8.594 8.055 0.539 RESID 138 (F): N 119.463 119.463 119.740 -0.277 RESID 138 (F): HA 5.496 5.496 5.309 0.187 RESID 138 (F): C 175.186 175.186 175.865 -0.679 RESID 138 (F): CA 55.995 55.995 57.290 -1.295 RESID 138 (F): CB 41.442 41.442 41.631 -0.189 RESID 138 (F): H 7.857 7.857 8.504 -0.647 RESID 139 (A): N 123.914 123.914 125.419 -1.505 RESID 139 (A): HA 4.731 4.731 4.597 0.134 RESID 139 (A): C 174.613 174.613 174.983 -0.370 RESID 139 (A): CA 51.035 51.035 52.436 -1.401 RESID 139 (A): CB 22.472 22.472 21.037 1.435 RESID 139 (A): H 8.955 8.955 9.153 -0.198 RESID 140 (R): N 118.339 118.339 120.220 -1.881 RESID 140 (R): HA 5.106 5.106 4.882 0.224 RESID 140 (R): C 176.201 176.201 177.621 -1.420 RESID 140 (R): CA 54.166 54.166 54.651 -0.485 RESID 140 (R): CB 33.469 33.469 32.066 1.403 RESID 140 (R): H 8.546 8.546 8.494 0.052 RESID 141 (G): N 108.916 108.916 107.571 1.345 RESID 141 (G): C 175.595 175.595 174.811 0.784 RESID 141 (G): CA 46.290 46.290 46.907 -0.617 RESID 141 (G): H 8.989 8.989 9.224 -0.235 RESID 142 (A): N 121.448 121.448 121.239 0.209 RESID 142 (A): HA 4.408 4.408 4.403 0.005 RESID 142 (A): C 177.027 177.027 177.444 -0.417 RESID 142 (A): CA 53.277 53.277 52.415 0.862 RESID 142 (A): CB 17.964 17.964 18.128 -0.164 RESID 142 (A): H 8.642 8.642 8.224 0.418 RESID 143 (H): N 120.356 120.356 115.887 4.469 RESID 143 (H): HA 5.157 5.157 4.624 0.533 RESID 143 (H): C 174.303 174.303 175.803 -1.500 RESID 143 (H): CA 55.453 55.453 55.760 -0.307 RESID 143 (H): CB 27.791 27.791 29.571 -1.780 RESID 143 (H): H 8.990 8.990 8.374 0.616 RESID 144 (G): N 112.517 112.517 108.101 4.416 RESID 144 (G): C 173.758 173.758 173.221 0.537 RESID 144 (G): CA 46.095 46.095 44.691 1.404 RESID 144 (G): H 5.175 5.175 7.737 -2.562 RESID 145 (D): N 117.762 117.762 118.592 -0.830 RESID 145 (D): HA 4.698 4.698 4.573 0.125 RESID 145 (D): C 175.851 175.851 174.544 1.307 RESID 145 (D): CA 51.959 51.959 52.781 -0.822 RESID 145 (D): CB 41.799 41.799 41.983 -0.184 RESID 145 (D): H 7.096 7.096 7.520 -0.424 RESID 146 (S): N 125.540 125.540 114.455 11.085 RESID 146 (S): HA 4.204 4.204 4.208 -0.004 RESID 146 (S): C 172.319 172.319 173.310 -0.991 RESID 146 (S): CA 58.862 58.862 58.589 0.273 RESID 146 (S): CB 62.933 62.933 63.306 -0.373 RESID 146 (S): H 8.261 8.261 8.140 0.121 RESID 147 (Y): N 120.757 120.757 115.044 5.713 RESID 147 (Y): HA 4.822 4.822 4.224 0.598 RESID 147 (Y): C 170.372 170.372 173.830 -3.458 RESID 147 (Y): CA 53.268 53.268 56.183 -2.915 RESID 147 (Y): CB 38.296 38.296 36.562 1.734 RESID 147 (Y): H 7.450 7.450 8.178 -0.728 RESID 148 (P): HA 4.872 4.872 4.257 0.615 RESID 148 (P): C 179.009 179.009 176.288 2.721 RESID 148 (P): CA 63.375 63.375 62.194 1.181 RESID 148 (P): CB 30.909 30.909 32.248 -1.339 RESID 149 (F): N 120.514 120.514 117.825 2.689 RESID 149 (F): C 176.813 176.813 175.479 1.334 RESID 149 (F): CA 58.453 58.453 58.928 -0.475 RESID 149 (F): CB 38.573 38.573 38.410 0.163 RESID 149 (F): H 8.024 8.024 7.489 0.535 RESID 150 (D): N 115.555 115.555 115.250 0.305 RESID 150 (D): HA 4.839 4.839 4.314 0.525 RESID 150 (D): C 177.007 177.007 176.354 0.653 RESID 150 (D): CA 53.871 53.871 54.635 -0.764 RESID 150 (D): CB 41.936 41.936 39.036 2.900 RESID 150 (D): H 7.511 7.511 7.913 -0.402 RESID 151 (G): N 110.650 110.650 108.605 2.045 RESID 151 (G): C 170.281 170.281 172.867 -2.586 RESID 151 (G): CA 44.398 44.398 44.696 -0.298 RESID 151 (G): H 9.080 9.080 8.553 0.527 RESID 152 (P): HA 4.056 4.056 4.251 -0.195 RESID 152 (P): C 178.300 178.300 176.544 1.756 RESID 152 (P): CA 63.850 63.850 63.210 0.640 RESID 152 (P): CB 31.260 31.260 32.028 -0.768 RESID 153 (G): N 118.783 118.783 112.773 6.010 RESID 153 (G): C 174.098 174.098 173.774 0.324 RESID 153 (G): CA 43.606 43.606 44.481 -0.875 RESID 153 (G): H 11.431 11.431 8.000 3.431 RESID 154 (N): N 120.679 120.679 122.454 -1.775 RESID 154 (N): HA 4.244 4.244 4.196 0.048 RESID 154 (N): C 174.636 174.636 175.127 -0.491 RESID 154 (N): CA 56.668 56.668 54.424 2.244 RESID 154 (N): CB 36.971 36.971 38.464 -1.493 RESID 154 (N): H 9.247 9.247 8.469 0.778 RESID 155 (T): N 118.252 118.252 112.271 5.981 RESID 155 (T): HA 5.577 5.577 3.983 1.594 RESID 155 (T): C 176.596 176.596 173.306 3.290 RESID 155 (T): CA 61.731 61.731 63.088 -1.357 RESID 155 (T): CB 71.325 71.325 68.490 2.835 RESID 155 (T): H 9.501 9.501 8.432 1.069 RESID 156 (L): N 122.598 122.598 124.589 -1.991 RESID 156 (L): HA 4.871 4.871 4.550 0.321 RESID 156 (L): C 175.655 175.655 176.180 -0.525 RESID 156 (L): CA 55.538 55.538 56.085 -0.547 RESID 156 (L): CB 44.511 44.511 42.821 1.690 RESID 156 (L): H 8.492 8.492 8.208 0.284 RESID 157 (A): N 115.389 115.389 114.867 0.522 RESID 157 (A): HA 5.035 5.035 4.479 0.556 RESID 157 (A): C 175.739 175.739 175.013 0.726 RESID 157 (A): CA 50.939 50.939 51.306 -0.367 RESID 157 (A): CB 22.454 22.454 20.649 1.805 RESID 157 (A): H 7.567 7.567 7.673 -0.106 RESID 158 (H): N 111.900 111.900 118.010 -6.110 RESID 158 (H): HA 4.605 4.605 4.778 -0.173 RESID 158 (H): C 170.186 170.186 172.525 -2.339 RESID 158 (H): CA 56.075 56.075 54.240 1.835 RESID 158 (H): CB 30.186 30.186 32.172 -1.986 RESID 158 (H): H 8.757 8.757 7.913 0.844 RESID 159 (A): N 118.286 118.286 125.453 -7.167 RESID 159 (A): HA 4.654 4.654 4.037 0.617 RESID 159 (A): C 174.036 174.036 175.657 -1.621 RESID 159 (A): CA 51.133 51.133 50.458 0.675 RESID 159 (A): CB 24.037 24.037 21.561 2.476 RESID 159 (A): H 6.110 6.110 8.258 -2.148 RESID 160 (F): N 117.937 117.937 118.488 -0.551 RESID 160 (F): HA 4.503 4.503 4.895 -0.392 RESID 160 (F): C 174.455 174.455 175.102 -0.647 RESID 160 (F): CA 56.813 56.813 55.363 1.450 RESID 160 (F): CB 42.194 42.194 42.279 -0.085 RESID 160 (F): H 7.912 7.912 7.929 -0.017 RESID 161 (A): N 123.531 123.531 123.880 -0.349 RESID 161 (A): HA 4.491 4.491 4.741 -0.250 RESID 161 (A): C 175.503 175.503 175.777 -0.274 RESID 161 (A): CA 50.633 50.633 49.264 1.369 RESID 161 (A): CB 16.556 16.556 19.116 -2.560 RESID 161 (A): H 8.107 8.107 8.524 -0.417 RESID 162 (P): HA 2.910 2.910 4.405 -1.495 RESID 162 (P): C 173.465 173.465 176.161 -2.696 RESID 162 (P): CA 64.257 64.257 63.027 1.230 RESID 162 (P): CB 31.242 31.242 30.690 0.552 RESID 163 (G): N 107.206 107.206 110.194 -2.988 RESID 163 (G): C 172.092 172.092 173.686 -1.594 RESID 163 (G): CA 43.993 43.993 44.461 -0.468 RESID 163 (G): H 5.997 5.997 8.087 -2.090 RESID 165 (G): N 103.110 103.110 106.975 -3.865 RESID 165 (G): C 177.158 177.158 174.005 3.153 RESID 165 (G): CA 44.243 44.243 45.466 -1.223 RESID 165 (G): H 9.145 9.145 8.115 1.030 RESID 166 (L): HA 4.179 4.179 4.268 -0.089 RESID 166 (L): C 176.437 176.437 177.117 -0.680 RESID 166 (L): CA 56.200 56.200 55.989 0.211 RESID 166 (L): CB 41.834 41.834 42.434 -0.600 RESID 167 (G): N 103.318 103.318 103.859 -0.541 RESID 167 (G): C 174.803 174.803 174.392 0.411 RESID 167 (G): CA 47.233 47.233 44.549 2.684 RESID 167 (G): H 7.768 7.768 7.407 0.361 RESID 168 (G): N 121.051 121.051 107.199 13.852 RESID 168 (G): C 172.122 172.122 174.534 -2.412 RESID 168 (G): CA 46.602 46.602 45.243 1.359 RESID 168 (G): H 7.698 7.698 8.088 -0.390 RESID 169 (D): N 123.641 123.641 121.283 2.358 RESID 169 (D): C 173.942 173.942 174.169 -0.227 RESID 169 (D): CA 55.842 55.842 54.251 1.591 RESID 169 (D): CB 39.870 39.870 41.535 -1.665 RESID 169 (D): H 8.595 8.595 7.821 0.774 RESID 170 (A): N 119.366 119.366 120.037 -0.671 RESID 170 (A): HA 4.730 4.730 4.376 0.354 RESID 170 (A): C 174.593 174.593 175.060 -0.467 RESID 170 (A): CA 51.124 51.124 50.754 0.370 RESID 170 (A): CB 22.335 22.335 21.575 0.760 RESID 170 (A): H 8.324 8.324 8.032 0.292 RESID 171 (H): N 120.239 120.239 121.085 -0.846 RESID 171 (H): HA 5.748 5.748 5.134 0.614 RESID 171 (H): C 172.949 172.949 173.737 -0.788 RESID 171 (H): CA 50.724 50.724 53.530 -2.806 RESID 171 (H): CB 34.541 34.541 33.109 1.432 RESID 171 (H): H 8.499 8.499 7.762 0.737 RESID 172 (F): N 121.125 121.125 121.825 -0.700 RESID 172 (F): HA 4.528 4.528 4.501 0.027 RESID 172 (F): C 173.875 173.875 174.072 -0.197 RESID 172 (F): CA 56.920 56.920 56.616 0.304 RESID 172 (F): CB 41.903 41.903 41.484 0.419 RESID 172 (F): H 8.445 8.445 8.391 0.054 RESID 173 (D): N 124.014 124.014 122.727 1.287 RESID 173 (D): HA 3.914 3.914 5.196 -1.282 RESID 173 (D): C 178.613 178.613 178.005 0.608 RESID 173 (D): CA 54.798 54.798 53.236 1.562 RESID 173 (D): CB 40.743 40.743 41.383 -0.640 RESID 173 (D): H 7.927 7.927 8.744 -0.817 RESID 174 (E): N 132.469 132.469 127.232 5.237 RESID 174 (E): C 176.442 176.442 177.152 -0.710 RESID 174 (E): CA 57.184 57.184 58.721 -1.537 RESID 174 (E): CB 30.285 30.285 29.094 1.191 RESID 174 (E): H 9.528 9.528 8.662 0.866 RESID 175 (D): N 117.394 117.394 118.737 -1.343 RESID 175 (D): HA 4.793 4.793 4.683 0.110 RESID 175 (D): C 176.645 176.645 176.723 -0.078 RESID 175 (D): CA 55.931 55.931 55.388 0.543 RESID 175 (D): CB 40.141 40.141 41.668 -1.527 RESID 175 (D): H 8.768 8.768 8.750 0.018 RESID 176 (E): N 116.493 116.493 118.918 -2.425 RESID 176 (E): C 175.038 175.038 175.962 -0.924 RESID 176 (E): CA 53.665 53.665 55.425 -1.760 RESID 176 (E): CB 26.223 26.223 30.472 -4.249 RESID 176 (E): H 7.159 7.159 8.207 -1.048 RESID 177 (R): N 122.186 122.186 119.373 2.813 RESID 177 (R): HA 4.689 4.689 4.325 0.364 RESID 177 (R): C 174.482 174.482 174.582 -0.100 RESID 177 (R): CA 53.687 53.687 55.230 -1.543 RESID 177 (R): CB 29.084 29.084 30.826 -1.742 RESID 177 (R): H 7.560 7.560 8.240 -0.680 RESID 178 (W): N 129.179 129.179 124.925 4.254 RESID 178 (W): HA 5.100 5.100 5.366 -0.266 RESID 178 (W): C 176.298 176.298 176.573 -0.275 RESID 178 (W): CA 56.813 56.813 56.087 0.726 RESID 178 (W): CB 31.197 31.197 31.786 -0.589 RESID 178 (W): H 8.807 8.807 8.527 0.280 RESID 179 (T): N 112.792 112.792 115.808 -3.016 RESID 179 (T): HA 4.985 4.985 4.531 0.454 RESID 179 (T): C 172.765 172.765 172.434 0.331 RESID 179 (T): CA 59.106 59.106 60.957 -1.851 RESID 179 (T): CB 71.786 71.786 70.013 1.773 RESID 179 (T): H 8.974 8.974 8.679 0.295 RESID 180 (D): N 122.074 122.074 124.682 -2.608 RESID 180 (D): HA 4.463 4.463 5.023 -0.560 RESID 180 (D): C 176.366 176.366 178.472 -2.106 RESID 180 (D): CA 53.043 53.043 55.747 -2.704 RESID 180 (D): CB 41.728 41.728 42.157 -0.429 RESID 180 (D): H 8.485 8.485 8.749 -0.264 RESID 181 (G): N 110.123 110.123 107.835 2.288 RESID 181 (G): C 174.325 174.325 175.617 -1.292 RESID 181 (G): CA 47.661 47.661 46.896 0.765 RESID 181 (G): H 8.569 8.569 8.679 -0.110 RESID 182 (S): N 115.562 115.562 114.110 1.452 RESID 182 (S): HA 4.519 4.519 4.498 0.021 RESID 182 (S): C 173.783 173.783 174.043 -0.260 RESID 182 (S): CA 57.965 57.965 58.055 -0.090 RESID 182 (S): CB 64.166 64.166 64.215 -0.049 RESID 182 (S): H 8.160 8.160 7.649 0.511 RESID 183 (S): N 117.153 117.153 116.191 0.962 RESID 183 (S): HA 4.275 4.275 4.340 -0.065 RESID 183 (S): C 173.333 173.333 174.435 -1.102 RESID 183 (S): CA 59.902 59.902 59.233 0.669 RESID 183 (S): CB 64.941 64.941 62.357 2.584 RESID 183 (S): H 7.796 7.796 7.755 0.041 RESID 184 (L): N 122.351 122.351 121.196 1.155 RESID 184 (L): HA 4.392 4.392 4.507 -0.115 RESID 184 (L): C 176.250 176.250 177.167 -0.917 RESID 184 (L): CA 55.575 55.575 55.727 -0.152 RESID 184 (L): CB 42.081 42.081 43.413 -1.332 RESID 184 (L): H 8.092 8.092 8.046 0.046 RESID 185 (G): N 108.871 108.871 106.474 2.397 RESID 185 (G): C 172.375 172.375 173.595 -1.220 RESID 185 (G): CA 44.380 44.380 44.214 0.166 RESID 185 (G): H 7.960 7.960 7.661 0.299 RESID 186 (I): N 123.096 123.096 122.048 1.048 RESID 186 (I): HA 3.841 3.841 4.283 -0.442 RESID 186 (I): C 175.350 175.350 176.229 -0.879 RESID 186 (I): CA 58.401 58.401 58.914 -0.513 RESID 186 (I): CB 35.456 35.456 35.147 0.309 RESID 186 (I): H 8.893 8.893 8.079 0.814 RESID 187 (N): N 127.167 127.167 126.772 0.395 RESID 187 (N): HA 4.353 4.353 5.018 -0.665 RESID 187 (N): C 175.849 175.849 176.913 -1.064 RESID 187 (N): CA 55.714 55.714 54.219 1.494 RESID 187 (N): CB 39.130 39.130 38.821 0.309 RESID 187 (N): H 8.580 8.580 8.417 0.163 RESID 188 (F): N 129.985 129.985 127.414 2.571 RESID 188 (F): HA 4.573 4.573 4.459 0.114 RESID 188 (F): C 175.578 175.578 177.472 -1.894 RESID 188 (F): CA 61.728 61.728 61.563 0.165 RESID 188 (F): CB 39.432 39.432 39.472 -0.041 RESID 188 (F): H 9.361 9.361 8.543 0.818 RESID 189 (L): N 119.113 119.113 119.974 -0.861 RESID 189 (L): HA 3.801 3.801 4.102 -0.301 RESID 189 (L): C 179.601 179.601 178.581 1.020 RESID 189 (L): CA 58.509 58.509 58.384 0.125 RESID 189 (L): CB 39.877 39.877 41.185 -1.308 RESID 189 (L): H 8.562 8.562 7.860 0.702 RESID 190 (Y): HA 3.917 3.917 3.882 0.035 RESID 190 (Y): C 177.621 177.621 177.671 -0.050 RESID 190 (Y): CA 60.808 60.808 60.951 -0.143 RESID 190 (Y): CB 39.769 39.769 37.987 1.782 RESID 191 (A): N 120.352 120.352 121.393 -1.041 RESID 191 (A): HA 4.315 4.315 4.132 0.183 RESID 191 (A): C 180.252 180.252 178.827 1.425 RESID 191 (A): CA 55.182 55.182 54.594 0.588 RESID 191 (A): CB 19.142 19.142 18.648 0.494 RESID 191 (A): H 7.993 7.993 9.058 -1.065 RESID 192 (A): N 121.409 121.409 121.384 0.025 RESID 192 (A): HA 4.057 4.057 3.937 0.120 RESID 192 (A): C 178.575 178.575 179.532 -0.957 RESID 192 (A): CA 55.185 55.185 55.434 -0.249 RESID 192 (A): CB 16.198 16.198 18.043 -1.845 RESID 192 (A): H 9.297 9.297 8.458 0.839 RESID 193 (T): N 116.996 116.996 114.241 2.755 RESID 193 (T): HA 3.833 3.833 4.040 -0.207 RESID 193 (T): CA 69.138 69.138 67.236 1.902 RESID 193 (T): CB 67.365 67.365 68.535 -1.170 RESID 193 (T): H 8.226 8.226 7.669 0.557 RESID 194 (H): N 120.296 120.296 121.461 -1.165 RESID 194 (H): HA 4.236 4.236 4.034 0.202 RESID 194 (H): C 175.962 175.962 176.691 -0.729 RESID 194 (H): CA 59.747 59.747 58.370 1.377 RESID 194 (H): CB 27.919 27.919 29.946 -2.027 RESID 194 (H): H 7.782 7.782 7.561 0.221 RESID 195 (A): N 121.290 121.290 122.304 -1.014 RESID 195 (A): HA 4.156 4.156 3.894 0.262 RESID 195 (A): CA 55.964 55.964 55.048 0.916 RESID 195 (A): CB 18.710 18.710 18.452 0.258 RESID 195 (A): H 8.690 8.690 8.494 0.196 RESID 196 (L): N 114.899 114.899 118.441 -3.542 RESID 196 (L): HA 4.170 4.170 4.170 -0.000 RESID 196 (L): C 177.946 177.946 180.039 -2.093 RESID 196 (L): CA 56.228 56.228 57.219 -0.991 RESID 196 (L): CB 39.776 39.776 40.847 -1.071 RESID 196 (L): H 8.715 8.715 8.797 -0.082 RESID 197 (G): N 107.901 107.901 106.014 1.887 RESID 197 (G): C 178.641 178.641 175.548 3.093 RESID 197 (G): CA 47.567 47.567 46.693 0.875 RESID 197 (G): H 7.546 7.546 8.214 -0.668 RESID 198 (H): N 122.017 122.017 120.161 1.856 RESID 198 (H): HA 4.857 4.857 4.482 0.375 RESID 198 (H): C 179.874 179.874 178.430 1.444 RESID 198 (H): CA 58.522 58.522 57.984 0.538 RESID 198 (H): CB 27.546 27.546 29.530 -1.984 RESID 198 (H): H 7.196 7.196 7.517 -0.321 RESID 199 (S): N 118.486 118.486 115.577 2.909 RESID 199 (S): HA 4.490 4.490 4.620 -0.130 RESID 199 (S): C 174.493 174.493 175.679 -1.186 RESID 199 (S): CA 58.173 58.173 61.428 -3.255 RESID 199 (S): CB 63.589 63.589 63.042 0.547 RESID 199 (S): H 7.884 7.884 7.944 -0.060 RESID 200 (L): N 114.686 114.686 118.430 -3.744 RESID 200 (L): C 177.720 177.720 177.536 0.184 RESID 200 (L): CA 54.837 54.837 54.215 0.622 RESID 200 (L): CB 42.357 42.357 40.426 1.931 RESID 200 (L): H 7.108 7.108 6.767 0.341 RESID 201 (G): N 108.363 108.363 106.541 1.822 RESID 201 (G): C 174.008 174.008 174.828 -0.820 RESID 201 (G): CA 44.414 44.414 45.591 -1.177 RESID 201 (G): H 8.195 8.195 8.054 0.141 RESID 202 (M): N 119.635 119.635 121.915 -2.280 RESID 202 (M): HA 4.473 4.473 4.240 0.233 RESID 202 (M): C 176.593 176.593 175.211 1.382 RESID 202 (M): CA 54.500 54.500 54.737 -0.237 RESID 202 (M): CB 32.161 32.161 33.170 -1.009 RESID 202 (M): H 8.182 8.182 7.285 0.897 RESID 203 (G): N 109.749 109.749 111.747 -1.998 RESID 203 (G): C 174.042 174.042 173.751 0.291 RESID 203 (G): CA 43.004 43.004 44.117 -1.113 RESID 203 (G): H 8.405 8.405 8.204 0.201 RESID 204 (H): N 115.732 115.732 118.368 -2.636 RESID 204 (H): HA 5.400 5.400 4.320 1.080 RESID 204 (H): C 174.430 174.430 174.651 -0.221 RESID 204 (H): CA 54.814 54.814 56.540 -1.726 RESID 204 (H): CB 29.826 29.826 30.595 -0.769 RESID 204 (H): H 8.364 8.364 8.651 -0.287 RESID 205 (S): N 115.484 115.484 114.507 0.977 RESID 205 (S): HA 4.766 4.766 4.779 -0.013 RESID 205 (S): C 173.611 173.611 174.837 -1.226 RESID 205 (S): CA 54.729 54.729 57.288 -2.559 RESID 205 (S): CB 65.855 65.855 65.611 0.244 RESID 205 (S): H 7.231 7.231 7.898 -0.667 RESID 206 (S): N 119.263 119.263 116.081 3.182 RESID 206 (S): HA 3.701 3.701 4.533 -0.832 RESID 206 (S): C 173.635 173.635 174.510 -0.875 RESID 206 (S): CA 63.846 63.846 58.983 4.863 RESID 206 (S): CB 63.764 63.764 63.525 0.239 RESID 206 (S): H 8.289 8.289 8.865 -0.576 RESID 207 (D): N 126.646 126.646 120.827 5.819 RESID 207 (D): HA 4.929 4.929 4.577 0.352 RESID 207 (D): C 174.614 174.614 175.796 -1.182 RESID 207 (D): CA 51.272 51.272 52.629 -1.357 RESID 207 (D): CB 41.288 41.288 42.171 -0.883 RESID 207 (D): H 8.541 8.541 7.856 0.685 RESID 208 (P): HA 3.787 3.787 3.574 0.213 RESID 208 (P): C 177.467 177.467 175.808 1.659 RESID 208 (P): CA 62.836 62.836 63.817 -0.981 RESID 208 (P): CB 31.597 31.597 32.011 -0.414 RESID 209 (N): N 116.020 116.020 114.161 1.859 RESID 209 (N): HA 4.641 4.641 4.646 -0.005 RESID 209 (N): C 174.695 174.695 173.769 0.926 RESID 209 (N): CA 53.220 53.220 51.387 1.833 RESID 209 (N): CB 39.110 39.110 38.864 0.246 RESID 209 (N): H 8.350 8.350 7.615 0.735 RESID 210 (A): N 124.892 124.892 123.297 1.595 RESID 210 (A): HA 4.095 4.095 4.410 -0.315 RESID 210 (A): C 179.495 179.495 178.614 0.881 RESID 210 (A): CA 52.054 52.054 51.090 0.964 RESID 210 (A): CB 19.199 19.199 21.034 -1.835 RESID 210 (A): H 8.193 8.193 7.100 1.093 RESID 211 (V): N 130.402 130.402 123.568 6.834 RESID 211 (V): HA 4.263 4.263 3.814 0.449 RESID 211 (V): C 179.408 179.408 176.447 2.961 RESID 211 (V): CA 65.052 65.052 64.729 0.323 RESID 211 (V): CB 30.983 30.983 31.787 -0.804 RESID 211 (V): H 11.592 11.592 8.746 2.846 RESID 212 (M): N 113.285 113.285 114.944 -1.659 RESID 212 (M): C 176.996 176.996 175.430 1.566 RESID 212 (M): CA 53.614 53.614 54.289 -0.675 RESID 212 (M): CB 26.975 26.975 32.054 -5.079 RESID 212 (M): H 7.724 7.724 7.527 0.197 RESID 213 (Y): N 129.919 129.919 124.840 5.079 RESID 213 (Y): HA 5.696 5.696 4.384 1.312 RESID 213 (Y): C 178.411 178.411 175.323 3.088 RESID 213 (Y): CA 57.131 57.131 56.870 0.261 RESID 213 (Y): CB 39.167 39.167 38.396 0.771 RESID 213 (Y): H 7.902 7.902 7.314 0.588 RESID 214 (P): HA 3.475 3.475 4.225 -0.750 RESID 214 (P): C 177.694 177.694 176.567 1.127 RESID 214 (P): CA 66.028 66.028 64.227 1.801 RESID 214 (P): CB 32.823 32.823 31.734 1.089 RESID 215 (T): N 104.450 104.450 111.698 -7.248 RESID 215 (T): HA 4.444 4.444 4.157 0.287 RESID 215 (T): C 173.429 173.429 174.018 -0.589 RESID 215 (T): CA 60.528 60.528 61.766 -1.238 RESID 215 (T): CB 69.614 69.614 67.940 1.674 RESID 215 (T): H 6.407 6.407 7.332 -0.925 RESID 216 (Y): N 124.618 124.618 120.301 4.317 RESID 216 (Y): HA 4.232 4.232 4.165 0.067 RESID 216 (Y): C 175.669 175.669 176.640 -0.971 RESID 216 (Y): CA 58.587 58.587 59.236 -0.649 RESID 216 (Y): CB 40.891 40.891 38.189 2.702 RESID 216 (Y): H 8.331 8.331 7.427 0.904 RESID 217 (G): N 116.089 116.089 110.120 5.969 RESID 217 (G): C 173.560 173.560 175.223 -1.663 RESID 217 (G): CA 45.318 45.318 46.219 -0.901 RESID 217 (G): H 7.695 7.695 8.655 -0.960 RESID 218 (N): N 120.167 120.167 117.340 2.827 RESID 218 (N): HA 4.666 4.666 4.408 0.258 RESID 218 (N): C 175.343 175.343 175.941 -0.598 RESID 218 (N): CA 53.615 53.615 54.606 -0.991 RESID 218 (N): CB 38.546 38.546 37.237 1.309 RESID 218 (N): H 8.237 8.237 8.424 -0.187 RESID 219 (G): N 109.322 109.322 108.433 0.889 RESID 219 (G): C 172.842 172.842 172.842 0.000 RESID 219 (G): CA 44.718 44.718 44.819 -0.101 RESID 219 (G): H 8.027 8.027 8.133 -0.106 RESID 220 (D): N 123.006 123.006 120.869 2.137 RESID 220 (D): H 8.273 8.273 8.286 -0.013 RESID 221 (P): C 177.138 177.138 176.791 0.347 RESID 221 (P): CA 57.063 57.063 62.722 -5.659 RESID 221 (P): CB 31.696 31.696 32.903 -1.207 RESID 222 (Q): N 116.718 116.718 118.744 -2.026 RESID 222 (Q): HA 4.336 4.336 4.200 0.136 RESID 222 (Q): C 176.321 176.321 176.670 -0.349 RESID 222 (Q): CA 57.143 57.143 58.160 -1.018 RESID 222 (Q): CB 29.497 29.497 28.828 0.668 RESID 222 (Q): H 8.240 8.240 8.479 -0.239 RESID 223 (N): N 118.368 118.368 115.148 3.220 RESID 223 (N): HA 4.916 4.916 4.791 0.125 RESID 223 (N): C 173.271 173.271 174.342 -1.071 RESID 223 (N): CA 52.596 52.596 53.264 -0.668 RESID 223 (N): CB 39.215 39.215 40.017 -0.802 RESID 223 (N): H 7.946 7.946 8.279 -0.333 RESID 224 (F): N 118.429 118.429 119.467 -1.038 RESID 224 (F): HA 4.451 4.451 4.280 0.171 RESID 224 (F): C 172.897 172.897 173.706 -0.809 RESID 224 (F): CA 58.409 58.409 57.849 0.560 RESID 224 (F): CB 39.701 39.701 38.341 1.360 RESID 224 (F): H 6.992 6.992 7.977 -0.985 RESID 225 (K): N 121.714 121.714 126.545 -4.831 RESID 225 (K): HA 4.430 4.430 3.746 0.684 RESID 225 (K): C 174.664 174.664 174.603 0.061 RESID 225 (K): CA 54.312 54.312 54.231 0.081 RESID 225 (K): CB 34.727 34.727 34.645 0.082 RESID 225 (K): H 7.709 7.709 8.043 -0.334 RESID 226 (L): N 119.026 119.026 120.848 -1.822 RESID 226 (L): HA 4.140 4.140 3.988 0.152 RESID 226 (L): C 177.495 177.495 176.933 0.562 RESID 226 (L): CA 55.599 55.599 55.293 0.306 RESID 226 (L): CB 41.281 41.281 41.818 -0.537 RESID 226 (L): H 8.015 8.015 8.147 -0.132 RESID 227 (S): N 120.320 120.320 116.441 3.879 RESID 227 (S): HA 4.600 4.600 4.506 0.094 RESID 227 (S): C 175.492 175.492 175.332 0.160 RESID 227 (S): CA 57.239 57.239 57.180 0.059 RESID 227 (S): CB 66.278 66.278 65.740 0.538 RESID 227 (S): H 9.654 9.654 8.197 1.457 RESID 228 (Q): N 127.511 127.511 125.039 2.472 RESID 228 (Q): HA 4.694 4.694 3.921 0.773 RESID 228 (Q): H 8.248 8.248 8.837 -0.589 RESID 229 (D): N 124.358 124.358 118.474 5.884 RESID 229 (D): HA 4.374 4.374 4.319 0.055 RESID 229 (D): C 178.793 178.793 178.417 0.376 RESID 229 (D): CA 58.142 58.142 57.759 0.383 RESID 229 (D): CB 43.242 43.242 40.407 2.834 RESID 229 (D): H 8.138 8.138 8.615 -0.477 RESID 230 (D): N 119.694 119.694 120.012 -0.318 RESID 230 (D): HA 4.422 4.422 4.487 -0.065 RESID 230 (D): C 177.736 177.736 178.172 -0.436 RESID 230 (D): CA 57.922 57.922 56.976 0.946 RESID 230 (D): CB 43.236 43.236 40.846 2.390 RESID 230 (D): H 7.393 7.393 7.530 -0.137 RESID 231 (I): N 120.364 120.364 119.805 0.559 RESID 231 (I): HA 3.665 3.665 3.634 0.031 RESID 231 (I): C 177.631 177.631 177.735 -0.104 RESID 231 (I): CA 65.499 65.499 65.493 0.007 RESID 231 (I): CB 38.513 38.513 37.962 0.551 RESID 231 (I): H 8.115 8.115 8.011 0.104 RESID 232 (K): N 119.156 119.156 120.593 -1.437 RESID 232 (K): HA 4.114 4.114 4.335 -0.221 RESID 232 (K): C 180.574 180.574 179.219 1.355 RESID 232 (K): CA 59.560 59.560 59.278 0.282 RESID 232 (K): CB 31.797 31.797 31.721 0.076 RESID 232 (K): H 8.607 8.607 8.181 0.426 RESID 233 (G): N 106.425 106.425 108.119 -1.694 RESID 233 (G): C 176.098 176.098 175.896 0.202 RESID 233 (G): CA 47.637 47.637 46.711 0.926 RESID 233 (G): H 8.075 8.075 7.686 0.389 RESID 234 (I): N 125.119 125.119 122.337 2.782 RESID 234 (I): C 178.231 178.231 177.149 1.082 RESID 234 (I): CA 61.593 61.593 63.873 -2.280 RESID 234 (I): CB 37.546 37.546 38.551 -1.005 RESID 234 (I): H 8.539 8.539 7.566 0.973 RESID 235 (Q): N 122.877 122.877 119.934 2.943 RESID 235 (Q): HA 4.357 4.357 4.127 0.230 RESID 235 (Q): C 180.105 180.105 178.029 2.076 RESID 235 (Q): CA 57.887 57.887 59.064 -1.177 RESID 235 (Q): CB 27.537 27.537 28.595 -1.058 RESID 235 (Q): H 8.296 8.296 8.797 -0.501 RESID 236 (K): N 123.678 123.678 119.841 3.837 RESID 236 (K): HA 4.082 4.082 4.379 -0.297 RESID 236 (K): C 178.169 178.169 177.848 0.321 RESID 236 (K): CA 59.376 59.376 58.440 0.936 RESID 236 (K): CB 31.978 31.978 31.814 0.164 RESID 236 (K): H 8.024 8.024 7.831 0.193 RESID 237 (L): N 116.873 116.873 119.007 -2.134 RESID 237 (L): HA 3.987 3.987 4.342 -0.355 RESID 237 (L): C 177.893 177.893 177.787 0.106 RESID 237 (L): CA 57.439 57.439 56.633 0.806 RESID 237 (L): CB 43.613 43.613 42.649 0.964 RESID 237 (L): H 6.888 6.888 7.381 -0.493 RESID 238 (Y): N 112.237 112.237 117.419 -5.182 RESID 238 (Y): HA 4.651 4.651 4.610 0.041 RESID 238 (Y): C 176.082 176.082 176.268 -0.186 RESID 238 (Y): CA 59.636 59.636 59.688 -0.052 RESID 238 (Y): CB 41.398 41.398 39.674 1.724 RESID 238 (Y): H 7.445 7.445 8.328 -0.883 RESID 239 (G): N 110.906 110.906 106.730 4.176 RESID 239 (G): C 171.269 171.269 172.598 -1.329 RESID 239 (G): CA 43.886 43.886 45.020 -1.134 RESID 239 (G): H 8.443 8.443 7.883 0.560 RESID 240 (K): N 114.281 114.281 123.656 -9.375 RESID 240 (K): HA 4.738 4.738 4.407 0.331 RESID 240 (K): C 177.527 177.527 177.001 0.526 RESID 240 (K): CA 54.958 54.958 56.007 -1.049 RESID 240 (K): CB 34.275 34.275 33.213 1.062 RESID 240 (K): H 7.873 7.873 8.325 -0.452 RESID 241 (R): N 123.758 123.758 124.005 -0.247 RESID 241 (R): HA 3.997 3.997 4.267 -0.270 RESID 241 (R): C 176.026 176.026 175.172 0.854 RESID 241 (R): CA 57.492 57.492 57.214 0.278 RESID 241 (R): CB 30.371 30.371 30.774 -0.403 RESID 241 (R): H 7.742 7.742 8.719 -0.977 RESID 246 (K): HA 4.340 4.340 4.595 -0.255 RESID 246 (K): C 175.403 175.403 175.797 -0.394 RESID 246 (K): CA 56.509 56.509 56.299 0.210 RESID 246 (K): CB 32.858 32.858 32.091 0.767 N HA C CA CB H RESID 3 (E): -1.593 -0.651 -1.398 -0.349 -0.406 -0.585 RESID 4 (A): 1.032 0.130 -1.337 -0.198 0.209 0.130 RESID 5 (G): 0.080 ----- -0.597 1.422 ----- -0.504 RESID 6 (G): 0.864 ----- 0.259 0.059 ----- 0.433 RESID 7 (M): 0.217 0.038 0.145 -0.013 -0.477 0.261 RESID 8 (S): 2.469 -0.124 -0.883 -0.533 1.240 0.294 RESID 9 (E): -0.629 0.204 -0.422 -0.190 -0.566 0.005 RESID 10 (L): 0.131 ----- 0.569 -0.467 -0.151 -0.169 RESID 11 (Q): 1.100 0.077 0.075 -0.338 -0.650 0.189 RESID 12 (W): -0.283 -0.001 0.600 -0.093 -0.151 0.540 RESID 13 (E): 1.881 ----- 0.548 0.459 -0.869 -0.200 RESID 14 (Q): 1.795 0.525 1.135 0.625 -0.384 -0.113 RESID 15 (A): 1.638 0.336 0.162 -0.467 0.638 0.744 RESID 16 (Q): 0.465 -0.122 0.045 1.945 -0.177 1.015 RESID 17 (D): -0.195 0.233 -0.882 0.817 1.509 -0.117 RESID 18 (Y): 4.199 0.009 0.879 0.474 2.212 0.028 RESID 19 (L): 0.464 0.263 2.905 0.914 -0.444 0.701 RESID 20 (K): 8.235 -0.004 0.694 1.070 -0.063 1.622 RESID 21 (R): -0.239 -0.671 0.145 1.361 -0.139 0.675 RESID 22 (F): -9.482 0.884 0.185 -3.734 -0.228 0.383 RESID 23 (Y): 0.525 ----- -2.001 3.033 2.190 0.456 RESID 24 (L): -1.107 0.176 0.265 0.959 -4.312 -0.320 RESID 25 (Y): -3.332 -0.071 -0.810 -0.095 1.488 -0.530 RESID 26 (D): 1.990 -0.588 -1.147 -0.879 -1.495 0.237 RESID 27 (S): ----- ----- -0.919 -0.888 -0.179 ----- RESID 28 (E): -1.305 0.190 -0.283 -2.392 0.413 -0.551 RESID 29 (T): 0.505 0.052 -0.631 -1.669 0.678 0.019 RESID 30 (K): ----- 0.216 ----- ----- ----- 0.294 RESID 31 (N): ----- -0.063 ----- ----- 0.188 ----- RESID 32 (A): 1.195 0.133 -0.297 -0.914 -0.402 -0.234 RESID 33 (N): 1.354 0.216 -1.029 -1.584 0.141 0.177 RESID 34 (S): 1.426 0.129 -0.525 -0.226 0.523 0.573 RESID 35 (L): 1.214 -0.468 0.006 0.107 -0.893 0.281 RESID 36 (E): 0.329 -0.072 -0.450 0.312 0.978 0.323 RESID 37 (A): -1.670 0.016 1.813 0.652 -0.010 0.118 RESID 38 (K): -0.490 0.075 -0.892 -1.022 -0.587 0.001 RESID 39 (L): 2.743 -0.015 0.204 -0.367 -0.590 0.216 RESID 40 (K): -1.013 0.427 0.108 0.556 -0.340 0.667 RESID 41 (E): 2.615 -0.052 -0.135 0.735 0.552 0.115 RESID 42 (M): 2.186 -0.160 -0.495 0.980 -2.143 -0.749 RESID 43 (Q): 1.221 -0.009 -1.198 0.293 -1.974 0.358 RESID 44 (K): 0.238 -0.132 1.099 1.223 0.159 0.816 RESID 45 (F): 3.296 -0.448 0.843 2.433 0.588 0.649 RESID 46 (F): -3.125 0.119 -1.238 1.291 -0.457 0.073 RESID 47 (G): 3.995 ----- 0.067 1.958 ----- 0.052 RESID 48 (L): 2.175 0.102 -1.839 -1.427 0.574 1.207 RESID 49 (P): ----- -0.165 0.083 -0.376 -0.646 ----- RESID 50 (I): 8.501 0.089 0.918 -0.865 -0.310 0.684 RESID 51 (T): -5.338 0.040 1.359 0.277 0.764 0.269 RESID 52 (G): -1.019 ----- -3.038 0.937 ----- 0.420 RESID 53 (M): -1.380 -0.678 -0.006 -0.833 0.542 0.422 RESID 54 (L): -2.899 -0.691 0.252 0.212 -0.241 -0.614 RESID 55 (N): -0.773 0.148 0.443 -1.841 1.585 -1.832 RESID 56 (S): 4.191 0.223 -0.216 -1.428 0.005 -0.076 RESID 57 (R): 2.216 -0.285 0.242 -0.125 -0.270 -0.741 RESID 58 (V): -2.292 -0.245 -0.811 0.725 0.980 -0.329 RESID 59 (I): 1.346 -0.266 -0.820 0.709 -0.067 -0.622 RESID 60 (E): -0.860 -0.232 0.722 -0.467 -0.077 0.381 RESID 61 (I): 0.742 -0.416 1.697 0.341 -1.234 -0.207 RESID 62 (M): 4.000 -0.789 -1.689 2.412 -0.559 0.483 RESID 63 (Q): -0.354 0.063 0.014 -0.554 0.095 -0.284 RESID 64 (K): 0.256 0.083 0.320 1.923 -1.214 -0.009 RESID 65 (P): ----- -1.930 -0.067 -0.294 -0.010 ----- RESID 66 (R): -11.681 -0.042 -0.471 -2.767 2.852 0.304 RESID 67 (C): 7.390 -0.161 0.169 1.486 -1.400 -0.398 RESID 68 (G): 3.598 ----- -0.507 1.293 ----- 0.566 RESID 69 (V): 8.715 -0.163 0.216 4.458 -0.274 1.928 RESID 70 (P): ----- 1.313 -0.890 1.388 -0.461 ----- RESID 71 (D): -0.184 -0.413 -1.412 0.162 -2.792 -0.655 RESID 72 (V): -4.573 -0.154 0.221 -0.276 0.007 -0.967 RESID 73 (A): -3.818 -0.394 0.652 0.173 -0.785 0.045 RESID 74 (E): 0.518 -0.407 1.727 -0.412 -0.909 -0.144 RESID 75 (Y): -1.045 -0.463 1.269 0.235 -1.722 -0.505 RESID 76 (S): -0.739 0.176 -0.964 -0.530 0.916 -0.702 RESID 77 (L): 0.572 0.554 0.981 -0.818 0.367 0.039 RESID 78 (F): 3.725 0.504 -0.464 -1.849 2.780 0.223 RESID 79 (P): ----- -0.134 0.290 0.946 -1.016 ----- RESID 80 (N): 1.058 -0.146 0.167 0.208 -0.793 -0.225 RESID 81 (S): ----- 0.171 ----- -1.247 -0.454 ----- RESID 82 (P): ----- 0.054 -1.940 -0.400 -1.040 ----- RESID 83 (K): -4.965 -0.630 -1.011 -0.952 1.213 -0.231 RESID 84 (W): -1.796 -0.607 -0.634 0.756 2.181 -0.309 RESID 85 (T): -1.749 -0.011 0.375 0.609 -0.427 0.326 RESID 86 (S): -1.016 0.257 -1.697 -1.433 0.198 -0.012 RESID 87 (K): 0.209 -0.009 ----- -0.149 -0.327 -0.243 RESID 88 (V): -0.447 -0.304 0.997 -0.732 -1.437 0.076 RESID 89 (V): 5.324 -0.241 1.385 -0.219 -0.462 0.108 RESID 90 (T): 1.486 0.098 1.213 -0.236 -0.188 0.777 RESID 91 (Y): 2.564 0.232 -1.538 -0.547 1.234 0.564 RESID 92 (R): 0.253 0.094 -0.558 0.499 -0.016 -0.070 RESID 93 (I): 1.663 0.279 -1.161 1.135 0.530 0.085 RESID 94 (V): -1.480 -0.030 -0.738 -0.945 0.513 0.712 RESID 95 (S): 0.781 -0.106 -2.071 -0.236 0.162 -0.210 RESID 96 (Y): -3.327 -0.404 0.344 2.181 1.279 -0.023 RESID 97 (T): ----- ----- ----- -2.759 -1.694 ----- RESID 98 (R): 5.089 0.245 1.603 -0.661 -0.380 0.489 RESID 99 (D): 3.602 -0.269 0.483 1.802 0.753 0.715 RESID 100 (L): -1.961 0.246 -0.657 -0.896 2.351 -0.103 RESID 102 (H): ----- -0.041 -0.023 -0.694 -1.732 ----- RESID 103 (I): -3.108 0.276 -0.089 -1.384 -0.201 -0.014 RESID 104 (T): 2.272 -0.071 -1.134 -0.455 -0.463 -0.859 RESID 105 (V): 2.088 -0.268 -0.385 2.060 0.413 -0.943 RESID 106 (D): 0.169 -0.214 1.136 0.694 -0.672 0.496 RESID 107 (R): 2.380 0.031 0.869 0.535 0.432 0.286 RESID 108 (L): 0.306 0.114 -0.012 0.244 -0.277 0.823 RESID 109 (V): 4.196 -0.125 -0.658 1.189 -0.100 0.906 RESID 110 (S): -3.086 0.173 0.000 0.016 -0.281 -0.289 RESID 111 (K): 0.163 0.001 0.252 0.619 -0.066 0.219 RESID 112 (A): 4.100 -0.229 0.628 1.250 0.552 0.907 RESID 113 (L): -4.421 -0.314 1.577 -0.262 -1.468 -0.453 RESID 114 (N): -1.066 -0.001 -0.380 -0.759 0.081 -0.159 RESID 115 (M): 2.710 0.014 -0.041 0.730 -0.644 0.250 RESID 116 (W): -1.792 0.315 -0.232 0.303 1.585 -0.727 RESID 117 (G): -1.878 ----- -0.741 0.725 ----- 1.359 RESID 118 (K): -1.367 0.223 -0.177 -0.171 -0.496 0.249 RESID 119 (E): -2.853 0.487 2.531 -0.695 0.877 0.296 RESID 120 (I): -2.077 0.715 0.018 1.032 2.282 -0.040 RESID 121 (P): ----- 0.213 -1.685 -0.899 -0.630 ----- RESID 122 (L): 2.437 -0.096 -3.019 -0.040 2.439 -0.683 RESID 123 (H): 4.829 -0.106 -0.930 -1.093 0.553 -0.808 RESID 124 (F): -3.916 0.610 0.318 0.939 0.399 -0.067 RESID 125 (R): 0.989 -0.032 -2.073 -0.595 -0.215 -0.706 RESID 126 (K): 6.251 -0.749 0.523 0.412 -0.745 -0.074 RESID 127 (V): 5.888 0.352 0.520 -1.822 2.463 0.570 RESID 128 (V): -3.637 0.299 -0.303 0.215 0.558 0.286 RESID 129 (W): -1.290 -0.094 -1.569 -0.834 2.074 0.042 RESID 130 (G): -3.669 ----- -0.598 -0.021 ----- -0.359 RESID 131 (T): -0.077 -0.300 -0.732 1.446 -0.840 0.048 RESID 132 (A): 4.632 -0.108 -0.745 -1.150 1.220 -0.492 RESID 133 (D): 2.415 -0.067 0.616 1.530 -1.353 0.056 RESID 134 (I): 3.516 -0.226 -0.656 0.177 0.604 0.771 RESID 135 (M): -0.328 -0.066 0.460 1.063 -0.916 -1.396 RESID 136 (I): 1.355 0.685 -0.726 1.353 4.298 0.299 RESID 137 (G): -2.424 ----- -0.903 1.561 ----- 0.539 RESID 138 (F): -0.277 0.187 -0.679 -1.295 -0.189 -0.647 RESID 139 (A): -1.505 0.134 -0.370 -1.401 1.435 -0.198 RESID 140 (R): -1.881 0.224 -1.420 -0.485 1.403 0.052 RESID 141 (G): 1.345 ----- 0.784 -0.617 ----- -0.235 RESID 142 (A): 0.209 0.005 -0.417 0.862 -0.164 0.418 RESID 143 (H): 4.469 0.533 -1.500 -0.307 -1.780 0.616 RESID 144 (G): 4.416 ----- 0.537 1.404 ----- -2.562 RESID 145 (D): -0.830 0.125 1.307 -0.822 -0.184 -0.424 RESID 146 (S): 11.085 -0.004 -0.991 0.273 -0.373 0.121 RESID 147 (Y): 5.713 0.598 -3.458 -2.915 1.734 -0.728 RESID 148 (P): ----- 0.615 2.721 1.181 -1.339 ----- RESID 149 (F): 2.689 ----- 1.334 -0.475 0.163 0.535 RESID 150 (D): 0.305 0.525 0.653 -0.764 2.900 -0.402 RESID 151 (G): 2.045 ----- -2.586 -0.298 ----- 0.527 RESID 152 (P): ----- -0.195 1.756 0.640 -0.768 ----- RESID 153 (G): 6.010 ----- 0.324 -0.875 ----- 3.431 RESID 154 (N): -1.775 0.048 -0.491 2.244 -1.493 0.778 RESID 155 (T): 5.981 1.594 3.290 -1.357 2.835 1.069 RESID 156 (L): -1.991 0.321 -0.525 -0.547 1.690 0.284 RESID 157 (A): 0.522 0.556 0.726 -0.367 1.805 -0.106 RESID 158 (H): -6.110 -0.173 -2.339 1.835 -1.986 0.844 RESID 159 (A): -7.167 0.617 -1.621 0.675 2.476 -2.148 RESID 160 (F): -0.551 -0.392 -0.647 1.450 -0.085 -0.017 RESID 161 (A): -0.349 -0.250 -0.274 1.369 -2.560 -0.417 RESID 162 (P): ----- -1.495 -2.696 1.230 0.552 ----- RESID 163 (G): -2.988 ----- -1.594 -0.468 ----- -2.090 RESID 165 (G): -3.865 ----- 3.153 -1.223 ----- 1.030 RESID 166 (L): ----- -0.089 -0.680 0.211 -0.600 ----- RESID 167 (G): -0.541 ----- 0.411 2.684 ----- 0.361 RESID 168 (G): 13.852 ----- -2.412 1.359 ----- -0.390 RESID 169 (D): 2.358 ----- -0.227 1.591 -1.665 0.774 RESID 170 (A): -0.671 0.354 -0.467 0.370 0.760 0.292 RESID 171 (H): -0.846 0.614 -0.788 -2.806 1.432 0.737 RESID 172 (F): -0.700 0.027 -0.197 0.304 0.419 0.054 RESID 173 (D): 1.287 -1.282 0.608 1.562 -0.640 -0.817 RESID 174 (E): 5.237 ----- -0.710 -1.537 1.191 0.866 RESID 175 (D): -1.343 0.110 -0.078 0.543 -1.527 0.018 RESID 176 (E): -2.425 ----- -0.924 -1.760 -4.249 -1.048 RESID 177 (R): 2.813 0.364 -0.100 -1.543 -1.742 -0.680 RESID 178 (W): 4.254 -0.266 -0.275 0.726 -0.589 0.280 RESID 179 (T): -3.016 0.454 0.331 -1.851 1.773 0.295 RESID 180 (D): -2.608 -0.560 -2.106 -2.704 -0.429 -0.264 RESID 181 (G): 2.288 ----- -1.292 0.765 ----- -0.110 RESID 182 (S): 1.452 0.021 -0.260 -0.090 -0.049 0.511 RESID 183 (S): 0.962 -0.065 -1.102 0.669 2.584 0.041 RESID 184 (L): 1.155 -0.115 -0.917 -0.152 -1.332 0.046 RESID 185 (G): 2.397 ----- -1.220 0.166 ----- 0.299 RESID 186 (I): 1.048 -0.442 -0.879 -0.513 0.309 0.814 RESID 187 (N): 0.395 -0.665 -1.064 1.494 0.309 0.163 RESID 188 (F): 2.571 0.114 -1.894 0.165 -0.041 0.818 RESID 189 (L): -0.861 -0.301 1.020 0.125 -1.308 0.702 RESID 190 (Y): ----- 0.035 -0.050 -0.143 1.782 ----- RESID 191 (A): -1.041 0.183 1.425 0.588 0.494 -1.065 RESID 192 (A): 0.025 0.120 -0.957 -0.249 -1.845 0.839 RESID 193 (T): 2.755 -0.207 ----- 1.902 -1.170 0.557 RESID 194 (H): -1.165 0.202 -0.729 1.377 -2.027 0.221 RESID 195 (A): -1.014 0.262 ----- 0.916 0.258 0.196 RESID 196 (L): -3.542 -0.000 -2.093 -0.991 -1.071 -0.082 RESID 197 (G): 1.887 ----- 3.093 0.875 ----- -0.668 RESID 198 (H): 1.856 0.375 1.444 0.538 -1.984 -0.321 RESID 199 (S): 2.909 -0.130 -1.186 -3.255 0.547 -0.060 RESID 200 (L): -3.744 ----- 0.184 0.622 1.931 0.341 RESID 201 (G): 1.822 ----- -0.820 -1.177 ----- 0.141 RESID 202 (M): -2.280 0.233 1.382 -0.237 -1.009 0.897 RESID 203 (G): -1.998 ----- 0.291 -1.113 ----- 0.201 RESID 204 (H): -2.636 1.080 -0.221 -1.726 -0.769 -0.287 RESID 205 (S): 0.977 -0.013 -1.226 -2.559 0.244 -0.667 RESID 206 (S): 3.182 -0.832 -0.875 4.863 0.239 -0.576 RESID 207 (D): 5.819 0.352 -1.182 -1.357 -0.883 0.685 RESID 208 (P): ----- 0.213 1.659 -0.981 -0.414 ----- RESID 209 (N): 1.859 -0.005 0.926 1.833 0.246 0.735 RESID 210 (A): 1.595 -0.315 0.881 0.964 -1.835 1.093 RESID 211 (V): 6.834 0.449 2.961 0.323 -0.804 2.846 RESID 212 (M): -1.659 ----- 1.566 -0.675 -5.079 0.197 RESID 213 (Y): 5.079 1.312 3.088 0.261 0.771 0.588 RESID 214 (P): ----- -0.750 1.127 1.801 1.089 ----- RESID 215 (T): -7.248 0.287 -0.589 -1.238 1.674 -0.925 RESID 216 (Y): 4.317 0.067 -0.971 -0.649 2.702 0.904 RESID 217 (G): 5.969 ----- -1.663 -0.901 ----- -0.960 RESID 218 (N): 2.827 0.258 -0.598 -0.991 1.309 -0.187 RESID 219 (G): 0.889 ----- 0.000 -0.101 ----- -0.106 RESID 220 (D): 2.137 ----- ----- ----- ----- -0.013 RESID 221 (P): ----- ----- 0.347 -5.659 -1.207 ----- RESID 222 (Q): -2.026 0.136 -0.349 -1.018 0.668 -0.239 RESID 223 (N): 3.220 0.125 -1.071 -0.668 -0.802 -0.333 RESID 224 (F): -1.038 0.171 -0.809 0.560 1.360 -0.985 RESID 225 (K): -4.831 0.684 0.061 0.081 0.082 -0.334 RESID 226 (L): -1.822 0.152 0.562 0.306 -0.537 -0.132 RESID 227 (S): 3.879 0.094 0.160 0.059 0.538 1.457 RESID 228 (Q): 2.472 0.773 ----- ----- ----- -0.589 RESID 229 (D): 5.884 0.055 0.376 0.383 2.834 -0.477 RESID 230 (D): -0.318 -0.065 -0.436 0.946 2.390 -0.137 RESID 231 (I): 0.559 0.031 -0.104 0.007 0.551 0.104 RESID 232 (K): -1.437 -0.221 1.355 0.282 0.076 0.426 RESID 233 (G): -1.694 ----- 0.202 0.926 ----- 0.389 RESID 234 (I): 2.782 ----- 1.082 -2.280 -1.005 0.973 RESID 235 (Q): 2.943 0.230 2.076 -1.177 -1.058 -0.501 RESID 236 (K): 3.837 -0.297 0.321 0.936 0.164 0.193 RESID 237 (L): -2.134 -0.355 0.106 0.806 0.964 -0.493 RESID 238 (Y): -5.182 0.041 -0.186 -0.052 1.724 -0.883 RESID 239 (G): 4.176 ----- -1.329 -1.134 ----- 0.560 RESID 240 (K): -9.375 0.331 0.526 -1.049 1.062 -0.452 RESID 241 (R): -0.247 -0.270 0.854 0.278 -0.403 -0.977 RESID 246 (K): ----- -0.255 -0.394 0.210 0.767 ----- DATA CS_STAT_INFO N RMS: 3.410 ppm Count: 217 Average Difference: -0.579 +/- 3.368 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 249 Average Difference: -0.021 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 230 Average Difference: 0.128 +/- 1.158 ppm DATA CS_STAT_INFO CA RMS: 1.283 ppm Count: 235 Average Difference: -0.018 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 211 Average Difference: -0.042 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 218 Average Difference: -0.072 +/- 0.697 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.074 0.233 RESID 2 (Q): C 176.492 176.492 177.713 -1.221 RESID 2 (Q): CA 56.749 56.749 58.396 -1.647 RESID 2 (Q): CB 28.654 28.654 27.833 0.821 RESID 3 (E): N 121.668 121.668 119.972 1.696 RESID 3 (E): HA 3.789 3.789 4.115 -0.326 RESID 3 (E): C 176.278 176.278 178.588 -2.310 RESID 3 (E): CA 57.059 57.059 58.352 -1.294 RESID 3 (E): CB 29.691 29.691 29.320 0.371 RESID 3 (E): H 8.331 8.331 8.644 -0.313 RESID 4 (A): N 124.493 124.493 121.644 2.849 RESID 4 (A): HA 4.510 4.510 4.148 0.362 RESID 4 (A): C 178.428 178.428 179.303 -0.875 RESID 4 (A): CA 54.677 54.677 54.757 -0.080 RESID 4 (A): CB 18.709 18.709 18.340 0.369 RESID 4 (A): H 8.131 8.131 8.078 0.053 RESID 5 (G): N 108.204 108.204 106.206 1.998 RESID 5 (G): C 174.858 174.858 175.704 -0.846 RESID 5 (G): CA 47.661 47.661 46.071 1.590 RESID 5 (G): H 8.279 8.279 7.729 0.550 RESID 6 (G): N 108.820 108.820 108.208 0.612 RESID 6 (G): C 174.189 174.189 174.564 -0.375 RESID 6 (G): CA 44.413 44.413 44.242 0.171 RESID 6 (G): H 8.246 8.246 7.533 0.713 RESID 7 (M): N 119.938 119.938 120.016 -0.078 RESID 7 (M): HA 4.659 4.659 4.813 -0.154 RESID 7 (M): C 176.191 176.191 176.103 0.088 RESID 7 (M): CA 54.799 54.799 54.608 0.191 RESID 7 (M): CB 33.046 33.046 33.948 -0.902 RESID 7 (M): H 8.005 8.005 7.946 0.059 RESID 8 (S): N 118.919 118.919 116.932 1.987 RESID 8 (S): HA 4.239 4.239 4.683 -0.444 RESID 8 (S): C 174.949 174.949 175.464 -0.515 RESID 8 (S): CA 58.160 58.160 57.047 1.113 RESID 8 (S): CB 65.440 65.440 64.922 0.518 RESID 8 (S): H 8.731 8.731 8.348 0.383 RESID 9 (E): N 122.442 122.442 122.297 0.145 RESID 9 (E): HA 4.321 4.321 4.144 0.177 RESID 9 (E): C 178.604 178.604 179.022 -0.418 RESID 9 (E): CA 59.467 59.467 59.355 0.112 RESID 9 (E): CB 29.176 29.176 29.603 -0.427 RESID 9 (E): H 8.901 8.901 8.979 -0.078 RESID 10 (L): N 120.568 120.568 119.545 1.023 RESID 10 (L): C 179.307 179.307 179.116 0.191 RESID 10 (L): CA 57.480 57.480 58.154 -0.674 RESID 10 (L): CB 41.575 41.575 41.889 -0.314 RESID 10 (L): H 8.020 8.020 8.280 -0.260 RESID 11 (Q): N 119.930 119.930 117.986 1.944 RESID 11 (Q): HA 4.134 4.134 3.967 0.167 RESID 11 (Q): C 178.330 178.330 178.639 -0.309 RESID 11 (Q): CA 58.818 58.818 58.713 0.105 RESID 11 (Q): CB 27.864 27.864 28.325 -0.461 RESID 11 (Q): H 7.811 7.811 7.713 0.098 RESID 12 (W): N 121.031 121.031 121.288 -0.257 RESID 12 (W): HA 4.414 4.414 4.394 0.020 RESID 12 (W): C 178.874 178.874 178.053 0.821 RESID 12 (W): CA 60.507 60.507 60.237 0.270 RESID 12 (W): CB 29.387 29.387 29.662 -0.275 RESID 12 (W): H 8.205 8.205 7.752 0.453 RESID 13 (E): N 121.877 121.877 120.268 1.609 RESID 13 (E): C 179.425 179.425 178.923 0.502 RESID 13 (E): CA 60.037 60.037 59.767 0.270 RESID 13 (E): CB 28.922 28.922 29.672 -0.750 RESID 13 (E): H 8.434 8.434 8.262 0.172 RESID 14 (Q): N 120.449 120.449 118.561 1.888 RESID 14 (Q): HA 4.238 4.238 4.079 0.159 RESID 14 (Q): C 179.210 179.210 178.210 1.000 RESID 14 (Q): CA 58.882 58.882 58.507 0.375 RESID 14 (Q): CB 27.750 27.750 28.358 -0.608 RESID 14 (Q): H 8.124 8.124 8.026 0.098 RESID 15 (A): N 123.114 123.114 120.647 2.467 RESID 15 (A): HA 4.390 4.390 3.800 0.590 RESID 15 (A): C 179.352 179.352 179.360 -0.008 RESID 15 (A): CA 54.965 54.965 54.955 0.010 RESID 15 (A): CB 18.663 18.663 17.815 0.848 RESID 15 (A): H 8.344 8.344 7.713 0.631 RESID 16 (Q): N 117.718 117.718 118.499 -0.781 RESID 16 (Q): HA 3.782 3.782 4.077 -0.295 RESID 16 (Q): C 177.719 177.719 178.340 -0.621 RESID 16 (Q): CA 60.281 60.281 59.037 1.244 RESID 16 (Q): CB 28.536 28.536 28.802 -0.266 RESID 16 (Q): H 8.500 8.500 7.719 0.781 RESID 17 (D): N 120.040 120.040 120.895 -0.855 RESID 17 (D): HA 4.536 4.536 4.441 0.095 RESID 17 (D): C 177.630 177.630 178.871 -1.241 RESID 17 (D): CA 57.805 57.805 57.999 -0.194 RESID 17 (D): CB 41.864 41.864 40.690 1.174 RESID 17 (D): H 7.871 7.871 7.643 0.228 RESID 18 (Y): N 122.465 122.465 120.028 2.437 RESID 18 (Y): HA 4.190 4.190 4.131 0.059 RESID 18 (Y): C 178.439 178.439 177.855 0.584 RESID 18 (Y): CA 61.846 61.846 60.902 0.944 RESID 18 (Y): CB 39.940 39.940 38.317 1.623 RESID 18 (Y): H 8.244 8.244 8.646 -0.402 RESID 19 (L): N 117.635 117.635 118.745 -1.110 RESID 19 (L): HA 4.132 4.132 4.016 0.116 RESID 19 (L): C 180.940 180.940 178.697 2.243 RESID 19 (L): CA 57.505 57.505 57.094 0.411 RESID 19 (L): CB 40.598 40.598 41.810 -1.212 RESID 19 (L): H 8.713 8.713 7.926 0.787 RESID 20 (K): N 124.594 124.594 119.513 5.081 RESID 20 (K): HA 4.084 4.084 4.011 0.073 RESID 20 (K): C 178.387 178.387 179.275 -0.888 RESID 20 (K): CA 59.805 59.805 59.453 0.352 RESID 20 (K): CB 32.456 32.456 32.276 0.180 RESID 20 (K): H 8.815 8.815 7.648 1.167 RESID 21 (R): N 117.535 117.535 117.539 -0.004 RESID 21 (R): HA 3.719 3.719 3.929 -0.210 RESID 21 (R): C 178.498 178.498 178.270 0.228 RESID 21 (R): CA 59.244 59.244 58.318 0.926 RESID 21 (R): CB 29.441 29.441 29.083 0.358 RESID 21 (R): H 7.810 7.810 7.404 0.406 RESID 22 (F): N 112.113 112.113 118.379 -6.266 RESID 22 (F): HA 4.911 4.911 3.926 0.985 RESID 22 (F): C 174.875 174.875 174.703 0.172 RESID 22 (F): CA 57.475 57.475 60.544 -3.069 RESID 22 (F): CB 39.169 39.169 38.803 0.366 RESID 22 (F): H 8.010 8.010 7.152 0.858 RESID 23 (Y): N 116.187 116.187 115.341 0.846 RESID 23 (Y): C 173.455 173.455 175.329 -1.874 RESID 23 (Y): CA 58.427 58.427 55.612 2.815 RESID 23 (Y): CB 39.529 39.529 37.194 2.334 RESID 23 (Y): H 7.680 7.680 7.087 0.593 RESID 24 (L): N 115.570 115.570 116.929 -1.359 RESID 24 (L): HA 4.150 4.150 4.031 0.119 RESID 24 (L): C 176.661 176.661 176.523 0.138 RESID 24 (L): CA 56.152 56.152 55.096 1.056 RESID 24 (L): CB 36.863 36.863 41.150 -4.287 RESID 24 (L): H 7.238 7.238 7.352 -0.114 RESID 25 (Y): N 119.901 119.901 123.680 -3.779 RESID 25 (Y): HA 4.359 4.359 4.599 -0.240 RESID 25 (Y): C 173.784 173.784 174.966 -1.182 RESID 25 (Y): CA 58.247 58.247 57.851 0.396 RESID 25 (Y): CB 39.079 39.079 38.165 0.914 RESID 25 (Y): H 7.845 7.845 8.690 -0.845 RESID 26 (D): N 129.338 129.338 127.311 2.027 RESID 26 (D): HA 4.451 4.451 5.090 -0.639 RESID 26 (D): C 175.282 175.282 175.949 -0.667 RESID 26 (D): CA 52.433 52.433 53.526 -1.093 RESID 26 (D): CB 41.249 41.249 42.320 -1.071 RESID 26 (D): H 8.108 8.108 7.993 0.115 RESID 27 (S): C 175.204 175.204 176.552 -1.348 RESID 27 (S): CA 59.424 59.424 59.747 -0.323 RESID 27 (S): CB 63.535 63.535 63.706 -0.171 RESID 28 (E): N 122.058 122.058 121.991 0.067 RESID 28 (E): HA 4.325 4.325 4.166 0.159 RESID 28 (E): C 177.073 177.073 177.372 -0.299 RESID 28 (E): CA 57.212 57.212 58.474 -1.262 RESID 28 (E): CB 29.570 29.570 29.541 0.029 RESID 28 (E): H 8.255 8.255 8.585 -0.330 RESID 29 (T): N 114.161 114.161 113.036 1.125 RESID 29 (T): HA 4.260 4.260 4.344 -0.084 RESID 29 (T): C 174.591 174.591 173.838 0.753 RESID 29 (T): CA 61.976 61.976 62.189 -0.213 RESID 29 (T): CB 69.385 69.385 69.029 0.356 RESID 29 (T): H 7.498 7.498 7.534 -0.036 RESID 30 (K): HA 4.218 4.218 4.035 0.183 RESID 30 (K): H 8.218 8.218 7.764 0.454 RESID 31 (N): HA 4.424 4.424 4.757 -0.333 RESID 31 (N): CB 39.133 39.133 40.849 -1.716 RESID 32 (A): N 126.484 126.484 122.967 3.517 RESID 32 (A): HA 4.296 4.296 4.280 0.016 RESID 32 (A): C 178.012 178.012 178.325 -0.313 RESID 32 (A): CA 53.760 53.760 54.349 -0.589 RESID 32 (A): CB 18.770 18.770 19.419 -0.649 RESID 32 (A): H 8.411 8.411 8.556 -0.145 RESID 33 (N): N 116.885 116.885 116.643 0.242 RESID 33 (N): HA 4.698 4.698 4.605 0.093 RESID 33 (N): C 176.240 176.240 177.377 -1.137 RESID 33 (N): CA 54.187 54.187 54.770 -0.583 RESID 33 (N): CB 38.585 38.585 38.194 0.391 RESID 33 (N): H 8.309 8.309 8.762 -0.453 RESID 34 (S): N 116.836 116.836 116.199 0.637 RESID 34 (S): HA 4.544 4.544 4.252 0.292 RESID 34 (S): C 175.253 175.253 175.853 -0.600 RESID 34 (S): CA 59.583 59.583 60.435 -0.852 RESID 34 (S): CB 63.919 63.919 62.691 1.228 RESID 34 (S): H 8.115 8.115 8.427 -0.312 RESID 35 (L): N 125.355 125.355 122.770 2.585 RESID 35 (L): HA 3.576 3.576 4.027 -0.451 RESID 35 (L): C 177.973 177.973 177.736 0.237 RESID 35 (L): CA 58.497 58.497 58.398 0.099 RESID 35 (L): CB 40.692 40.692 41.693 -1.001 RESID 35 (L): H 8.312 8.312 7.370 0.942 RESID 36 (E): N 119.201 119.201 118.758 0.443 RESID 36 (E): HA 3.914 3.914 3.894 0.020 RESID 36 (E): C 178.141 178.141 178.842 -0.701 RESID 36 (E): CA 59.659 59.659 59.655 0.004 RESID 36 (E): CB 29.313 29.313 28.946 0.367 RESID 36 (E): H 8.225 8.225 7.912 0.313 RESID 37 (A): N 120.746 120.746 121.948 -1.202 RESID 37 (A): HA 4.079 4.079 4.085 -0.006 RESID 37 (A): C 181.485 181.485 179.746 1.739 RESID 37 (A): CA 55.459 55.459 54.907 0.552 RESID 37 (A): CB 18.167 18.167 18.172 -0.005 RESID 37 (A): H 7.917 7.917 7.757 0.160 RESID 38 (K): N 119.326 119.326 119.476 -0.150 RESID 38 (K): HA 4.331 4.331 4.019 0.312 RESID 38 (K): C 177.946 177.946 179.116 -1.170 RESID 38 (K): CA 57.704 57.704 59.623 -1.919 RESID 38 (K): CB 31.800 31.800 32.529 -0.729 RESID 38 (K): H 8.216 8.216 7.990 0.226 RESID 39 (L): N 122.736 122.736 118.590 4.146 RESID 39 (L): HA 3.941 3.941 4.004 -0.063 RESID 39 (L): C 178.819 178.819 179.020 -0.201 RESID 39 (L): CA 58.081 58.081 58.027 0.054 RESID 39 (L): CB 40.628 40.628 41.489 -0.861 RESID 39 (L): H 8.666 8.666 8.543 0.123 RESID 40 (K): N 118.411 118.411 119.245 -0.834 RESID 40 (K): HA 4.638 4.638 3.898 0.740 RESID 40 (K): C 179.329 179.329 178.828 0.501 RESID 40 (K): CA 60.133 60.133 60.116 0.017 RESID 40 (K): CB 31.785 31.785 32.256 -0.471 RESID 40 (K): H 8.227 8.227 8.036 0.191 RESID 41 (E): N 121.329 121.329 118.768 2.561 RESID 41 (E): HA 4.093 4.093 4.022 0.071 RESID 41 (E): C 178.989 178.989 178.795 0.194 RESID 41 (E): CA 59.760 59.760 58.957 0.803 RESID 41 (E): CB 29.836 29.836 28.869 0.967 RESID 41 (E): H 7.718 7.718 7.889 -0.171 RESID 42 (M): N 123.817 123.817 119.204 4.613 RESID 42 (M): HA 4.107 4.107 4.221 -0.114 RESID 42 (M): C 177.719 177.719 177.327 0.392 RESID 42 (M): CA 59.912 59.912 58.742 1.170 RESID 42 (M): CB 30.506 30.506 32.516 -2.010 RESID 42 (M): H 7.657 7.657 7.443 0.214 RESID 43 (Q): N 119.998 119.998 118.289 1.709 RESID 43 (Q): HA 3.805 3.805 3.987 -0.182 RESID 43 (Q): C 177.604 177.604 178.856 -1.252 RESID 43 (Q): CA 59.965 59.965 58.736 1.229 RESID 43 (Q): CB 26.555 26.555 27.658 -1.103 RESID 43 (Q): H 8.910 8.910 7.642 1.268 RESID 44 (K): N 119.165 119.165 119.341 -0.176 RESID 44 (K): HA 4.055 4.055 4.214 -0.159 RESID 44 (K): C 179.991 179.991 179.188 0.803 RESID 44 (K): CA 59.561 59.561 58.340 1.221 RESID 44 (K): CB 32.298 32.298 32.038 0.260 RESID 44 (K): H 8.507 8.507 7.497 1.010 RESID 45 (F): N 123.602 123.602 119.977 3.625 RESID 45 (F): HA 3.901 3.901 4.387 -0.486 RESID 45 (F): C 177.606 177.606 176.101 1.505 RESID 45 (F): CA 63.034 63.034 60.659 2.375 RESID 45 (F): CB 39.866 39.866 39.464 0.402 RESID 45 (F): H 8.445 8.445 7.721 0.724 RESID 46 (F): N 112.715 112.715 115.176 -2.461 RESID 46 (F): HA 4.597 4.597 4.468 0.129 RESID 46 (F): C 175.285 175.285 177.240 -1.955 RESID 46 (F): CA 60.675 60.675 59.589 1.086 RESID 46 (F): CB 39.459 39.459 40.291 -0.832 RESID 46 (F): H 8.272 8.272 8.512 -0.240 RESID 47 (G): N 110.438 110.438 107.622 2.816 RESID 47 (G): C 174.935 174.935 174.620 0.315 RESID 47 (G): CA 47.011 47.011 45.198 1.813 RESID 47 (G): H 7.926 7.926 8.462 -0.536 RESID 48 (L): N 121.830 121.830 119.533 2.297 RESID 48 (L): HA 4.924 4.924 4.713 0.211 RESID 48 (L): C 174.009 174.009 176.108 -2.099 RESID 48 (L): CA 51.835 51.835 53.534 -1.699 RESID 48 (L): CB 41.463 41.463 41.003 0.460 RESID 48 (L): H 8.762 8.762 7.606 1.156 RESID 49 (P): HA 4.238 4.238 4.388 -0.150 RESID 49 (P): C 176.874 176.874 176.933 -0.059 RESID 49 (P): CA 63.518 63.518 63.785 -0.266 RESID 49 (P): CB 31.079 31.079 31.970 -0.891 RESID 50 (I): N 126.859 126.859 117.029 9.830 RESID 50 (I): HA 4.101 4.101 3.996 0.105 RESID 50 (I): C 176.540 176.540 175.319 1.221 RESID 50 (I): CA 60.956 60.956 61.843 -0.887 RESID 50 (I): CB 36.393 36.393 36.951 -0.558 RESID 50 (I): H 8.548 8.548 7.889 0.659 RESID 51 (T): N 116.443 116.443 117.718 -1.275 RESID 51 (T): HA 4.584 4.584 4.503 0.081 RESID 51 (T): C 176.672 176.672 175.462 1.210 RESID 51 (T): CA 60.979 60.979 60.524 0.455 RESID 51 (T): CB 71.505 71.505 70.416 1.089 RESID 51 (T): H 8.001 8.001 7.757 0.244 RESID 52 (G): N 112.719 112.719 110.460 2.259 RESID 52 (G): C 170.609 170.609 174.724 -4.115 RESID 52 (G): CA 46.746 46.746 45.954 0.792 RESID 52 (G): H 9.499 9.499 8.505 0.994 RESID 53 (M): N 116.621 116.621 118.376 -1.755 RESID 53 (M): HA 4.023 4.023 4.519 -0.496 RESID 53 (M): C 174.695 174.695 174.685 0.010 RESID 53 (M): CA 53.460 53.460 55.044 -1.584 RESID 53 (M): CB 35.408 35.408 34.127 1.280 RESID 53 (M): H 7.993 7.993 7.412 0.581 RESID 54 (L): N 122.679 122.679 121.911 0.768 RESID 54 (L): HA 3.751 3.751 4.282 -0.531 RESID 54 (L): C 174.784 174.784 173.978 0.806 RESID 54 (L): CA 55.301 55.301 55.176 0.125 RESID 54 (L): CB 42.010 42.010 42.206 -0.196 RESID 54 (L): H 7.940 7.940 8.340 -0.400 RESID 55 (N): N 115.797 115.797 117.880 -2.083 RESID 55 (N): HA 4.749 4.749 4.554 0.195 RESID 55 (N): C 175.459 175.459 175.128 0.331 RESID 55 (N): CA 51.843 51.843 53.146 -1.303 RESID 55 (N): CB 40.357 40.357 38.182 2.175 RESID 55 (N): H 6.543 6.543 7.991 -1.448 RESID 56 (S): N 121.507 121.507 117.183 4.324 RESID 56 (S): HA 4.638 4.638 4.291 0.347 RESID 56 (S): C 175.727 175.727 175.763 -0.036 RESID 56 (S): CA 57.932 57.932 60.120 -2.188 RESID 56 (S): CB 63.786 63.786 63.578 0.208 RESID 56 (S): H 8.213 8.213 7.996 0.217 RESID 57 (R): N 122.951 122.951 120.955 1.996 RESID 57 (R): HA 4.201 4.201 4.309 -0.108 RESID 57 (R): C 178.560 178.560 178.055 0.505 RESID 57 (R): CA 58.432 58.432 58.508 -0.076 RESID 57 (R): CB 29.105 29.105 29.592 -0.487 RESID 57 (R): H 7.895 7.895 8.565 -0.670 RESID 58 (V): N 118.778 118.778 120.986 -2.208 RESID 58 (V): HA 3.331 3.331 3.615 -0.284 RESID 58 (V): C 177.370 177.370 177.845 -0.475 RESID 58 (V): CA 66.382 66.382 65.375 1.007 RESID 58 (V): CB 32.209 32.209 30.792 1.417 RESID 58 (V): H 7.583 7.583 8.054 -0.471 RESID 59 (I): N 119.159 119.159 118.384 0.775 RESID 59 (I): HA 3.413 3.413 3.705 -0.292 RESID 59 (I): C 177.067 177.067 177.641 -0.574 RESID 59 (I): CA 63.633 63.633 63.482 0.151 RESID 59 (I): CB 36.696 36.696 36.874 -0.178 RESID 59 (I): H 7.323 7.323 7.984 -0.661 RESID 60 (E): N 119.367 119.367 121.607 -2.240 RESID 60 (E): HA 3.738 3.738 4.015 -0.277 RESID 60 (E): C 179.978 179.978 178.966 1.012 RESID 60 (E): CA 59.258 59.258 59.722 -0.464 RESID 60 (E): CB 29.388 29.388 29.260 0.128 RESID 60 (E): H 7.879 7.879 7.547 0.332 RESID 61 (I): N 118.816 118.816 119.398 -0.582 RESID 61 (I): HA 3.439 3.439 3.998 -0.559 RESID 61 (I): C 179.033 179.033 177.184 1.849 RESID 61 (I): CA 64.838 64.838 64.109 0.729 RESID 61 (I): CB 36.899 36.899 38.369 -1.470 RESID 61 (I): H 7.246 7.246 7.672 -0.426 RESID 62 (M): N 119.986 119.986 116.223 3.763 RESID 62 (M): HA 3.444 3.444 4.485 -1.041 RESID 62 (M): C 176.185 176.185 177.979 -1.794 RESID 62 (M): CA 59.014 59.014 57.921 1.093 RESID 62 (M): CB 31.250 31.250 32.884 -1.634 RESID 62 (M): H 7.835 7.835 7.336 0.499 RESID 63 (Q): N 116.163 116.163 116.630 -0.467 RESID 63 (Q): HA 4.278 4.278 4.354 -0.076 RESID 63 (Q): C 176.727 176.727 176.720 0.007 RESID 63 (Q): CA 56.138 56.138 56.826 -0.688 RESID 63 (Q): CB 29.066 29.066 29.456 -0.390 RESID 63 (Q): H 7.454 7.454 7.961 -0.507 RESID 64 (K): N 121.430 121.430 121.522 -0.092 RESID 64 (K): HA 4.543 4.543 4.536 0.007 RESID 64 (K): C 174.724 174.724 174.729 -0.005 RESID 64 (K): CA 55.517 55.517 53.944 1.573 RESID 64 (K): CB 31.597 31.597 32.538 -0.942 RESID 64 (K): H 7.483 7.483 7.660 -0.177 RESID 65 (P): HA 2.436 2.436 4.480 -2.044 RESID 65 (P): C 176.158 176.158 175.962 0.196 RESID 65 (P): CA 62.888 62.888 63.156 -0.268 RESID 65 (P): CB 31.833 31.833 32.274 -0.441 RESID 66 (R): N 112.697 112.697 123.541 -10.844 RESID 66 (R): HA 4.408 4.408 4.713 -0.305 RESID 66 (R): C 174.478 174.478 174.181 0.297 RESID 66 (R): CA 54.636 54.636 56.222 -1.586 RESID 66 (R): CB 34.673 34.673 32.157 2.516 RESID 66 (R): H 8.146 8.146 8.690 -0.544 RESID 67 (C): N 121.740 121.740 116.234 5.506 RESID 67 (C): HA 4.440 4.440 4.740 -0.300 RESID 67 (C): C 175.659 175.659 175.891 -0.232 RESID 67 (C): CA 59.195 59.195 57.584 1.611 RESID 67 (C): CB 30.206 30.206 31.798 -1.592 RESID 67 (C): H 7.757 7.757 8.232 -0.475 RESID 68 (G): N 116.217 116.217 111.179 5.038 RESID 68 (G): C 172.210 172.210 174.121 -1.911 RESID 68 (G): CA 46.559 46.559 44.816 1.743 RESID 68 (G): H 9.704 9.704 9.012 0.692 RESID 69 (V): N 126.372 126.372 122.191 4.181 RESID 69 (V): HA 3.831 3.831 4.303 -0.472 RESID 69 (V): C 173.538 173.538 174.600 -1.062 RESID 69 (V): CA 61.368 61.368 58.647 2.721 RESID 69 (V): CB 32.523 32.523 30.635 1.888 RESID 69 (V): H 9.113 9.113 7.454 1.659 RESID 70 (P): HA 4.950 4.950 4.811 0.139 RESID 70 (P): C 175.019 175.019 176.389 -1.370 RESID 70 (P): CA 63.348 63.348 62.650 0.698 RESID 70 (P): CB 32.358 32.358 32.907 -0.549 RESID 71 (D): N 118.986 118.986 117.639 1.347 RESID 71 (D): HA 4.433 4.433 4.983 -0.550 RESID 71 (D): C 175.166 175.166 175.278 -0.112 RESID 71 (D): CA 55.368 55.368 53.544 1.824 RESID 71 (D): CB 39.864 39.864 41.389 -1.525 RESID 71 (D): H 8.054 8.054 8.287 -0.233 RESID 72 (V): N 112.953 112.953 114.251 -1.298 RESID 72 (V): HA 4.296 4.296 4.623 -0.327 RESID 72 (V): C 174.330 174.330 174.564 -0.234 RESID 72 (V): CA 59.645 59.645 61.185 -1.540 RESID 72 (V): CB 33.872 33.872 34.380 -0.508 RESID 72 (V): H 6.430 6.430 7.607 -1.177 RESID 73 (A): N 125.869 125.869 130.024 -4.155 RESID 73 (A): HA 4.305 4.305 4.669 -0.364 RESID 73 (A): C 177.382 177.382 175.986 1.396 RESID 73 (A): CA 52.049 52.049 51.615 0.434 RESID 73 (A): CB 19.951 19.951 20.738 -0.787 RESID 73 (A): H 8.177 8.177 8.399 -0.222 RESID 74 (E): N 120.724 120.724 120.205 0.519 RESID 74 (E): HA 4.103 4.103 4.533 -0.430 RESID 74 (E): C 176.246 176.246 174.591 1.655 RESID 74 (E): CA 56.792 56.792 56.156 0.636 RESID 74 (E): CB 29.785 29.785 32.051 -2.266 RESID 74 (E): H 8.381 8.381 8.523 -0.142 RESID 75 (Y): N 121.473 121.473 118.940 2.533 RESID 75 (Y): HA 4.445 4.445 4.077 0.368 RESID 75 (Y): C 175.633 175.633 175.088 0.545 RESID 75 (Y): CA 58.327 58.327 57.076 1.251 RESID 75 (Y): CB 38.413 38.413 39.331 -0.918 RESID 75 (Y): H 8.065 8.065 8.130 -0.065 RESID 76 (S): N 117.860 117.860 117.988 -0.128 RESID 76 (S): HA 3.886 3.886 4.593 -0.707 RESID 76 (S): C 173.859 173.859 173.401 0.458 RESID 76 (S): CA 58.250 58.250 58.577 -0.327 RESID 76 (S): CB 64.117 64.117 63.884 0.233 RESID 76 (S): H 7.748 7.748 8.500 -0.752 RESID 77 (L): N 123.789 123.789 121.170 2.619 RESID 77 (L): HA 4.146 4.146 4.036 0.110 RESID 77 (L): C 176.451 176.451 175.677 0.774 RESID 77 (L): CA 55.464 55.464 55.468 -0.004 RESID 77 (L): CB 41.957 41.957 40.986 0.971 RESID 77 (L): H 7.979 7.979 8.640 -0.661 RESID 78 (F): N 119.275 119.275 118.809 0.466 RESID 78 (F): HA 4.876 4.876 4.420 0.456 RESID 78 (F): C 173.844 173.844 175.176 -1.332 RESID 78 (F): CA 55.372 55.372 56.090 -0.718 RESID 78 (F): CB 39.164 39.164 38.850 0.314 RESID 78 (F): H 7.827 7.827 7.990 -0.163 RESID 79 (P): HA 4.356 4.356 4.382 -0.026 RESID 79 (P): C 176.433 176.433 175.967 0.466 RESID 79 (P): CA 63.850 63.850 62.297 1.553 RESID 79 (P): CB 31.692 31.692 32.532 -0.840 RESID 80 (N): N 118.057 118.057 120.092 -2.035 RESID 80 (N): HA 4.647 4.647 4.420 0.227 RESID 80 (N): C 174.305 174.305 174.950 -0.645 RESID 80 (N): CA 52.860 52.860 54.219 -1.359 RESID 80 (N): CB 39.583 39.583 36.980 2.603 RESID 80 (N): H 8.068 8.068 8.501 -0.433 RESID 81 (S): HA 4.565 4.565 4.288 0.277 RESID 81 (S): CA 56.800 56.800 58.816 -2.016 RESID 81 (S): CB 63.128 63.128 63.949 -0.821 RESID 82 (P): HA 4.461 4.461 4.542 -0.081 RESID 82 (P): C 174.589 174.589 176.751 -2.162 RESID 82 (P): CA 63.646 63.646 64.490 -0.844 RESID 82 (P): CB 31.254 31.254 32.452 -1.198 RESID 83 (K): N 114.578 114.578 118.867 -4.289 RESID 83 (K): HA 4.153 4.153 4.380 -0.227 RESID 83 (K): C 175.308 175.308 176.956 -1.648 RESID 83 (K): CA 54.407 54.407 56.112 -1.705 RESID 83 (K): CB 34.418 34.418 32.934 1.484 RESID 83 (K): H 7.356 7.356 7.788 -0.432 RESID 84 (W): N 122.455 122.455 120.396 2.059 RESID 84 (W): HA 4.020 4.020 4.689 -0.669 RESID 84 (W): C 177.636 177.636 177.282 0.354 RESID 84 (W): CA 57.471 57.471 56.605 0.866 RESID 84 (W): CB 30.318 30.318 27.625 2.693 RESID 84 (W): H 8.050 8.050 8.403 -0.353 RESID 85 (T): N 113.501 113.501 115.510 -2.009 RESID 85 (T): HA 4.573 4.573 4.514 0.059 RESID 85 (T): C 174.757 174.757 174.579 0.178 RESID 85 (T): CA 62.130 62.130 61.192 0.938 RESID 85 (T): CB 69.107 69.107 69.138 -0.031 RESID 85 (T): H 8.861 8.861 8.283 0.578 RESID 86 (S): N 117.270 117.270 118.004 -0.734 RESID 86 (S): HA 4.741 4.741 4.421 0.320 RESID 86 (S): C 173.457 173.457 174.751 -1.294 RESID 86 (S): CA 56.739 56.739 58.833 -2.094 RESID 86 (S): CB 64.717 64.717 64.122 0.595 RESID 86 (S): H 7.743 7.743 7.986 -0.243 RESID 87 (K): N 120.329 120.329 119.580 0.749 RESID 87 (K): HA 4.229 4.229 4.220 0.009 RESID 87 (K): CA 57.592 57.592 57.800 -0.208 RESID 87 (K): CB 32.123 32.123 32.459 -0.336 RESID 87 (K): H 8.285 8.285 8.397 -0.112 RESID 88 (V): N 117.531 117.531 117.343 0.188 RESID 88 (V): HA 4.655 4.655 4.908 -0.253 RESID 88 (V): C 174.868 174.868 174.452 0.416 RESID 88 (V): CA 60.095 60.095 60.734 -0.639 RESID 88 (V): CB 33.695 33.695 35.326 -1.631 RESID 88 (V): H 7.428 7.428 7.357 0.071 RESID 89 (V): N 131.452 131.452 126.894 4.558 RESID 89 (V): HA 4.159 4.159 4.262 -0.103 RESID 89 (V): C 175.758 175.758 174.943 0.815 RESID 89 (V): CA 60.721 60.721 60.920 -0.199 RESID 89 (V): CB 34.173 34.173 34.339 -0.166 RESID 89 (V): H 8.603 8.603 8.775 -0.172 RESID 90 (T): N 118.206 118.206 118.410 -0.204 RESID 90 (T): HA 5.649 5.649 5.432 0.217 RESID 90 (T): C 174.579 174.579 173.593 0.986 RESID 90 (T): CA 58.959 58.959 59.469 -0.510 RESID 90 (T): CB 72.288 72.288 72.146 0.142 RESID 90 (T): H 9.021 9.021 8.199 0.822 RESID 91 (Y): N 118.117 118.117 116.098 2.019 RESID 91 (Y): HA 5.698 5.698 5.351 0.347 RESID 91 (Y): C 171.233 171.233 172.879 -1.646 RESID 91 (Y): CA 55.432 55.432 55.924 -0.492 RESID 91 (Y): CB 42.260 42.260 41.199 1.062 RESID 91 (Y): H 8.555 8.555 8.271 0.284 RESID 92 (R): N 120.252 120.252 119.798 0.454 RESID 92 (R): HA 4.697 4.697 4.577 0.120 RESID 92 (R): C 173.932 173.932 174.486 -0.554 RESID 92 (R): CA 54.841 54.841 54.704 0.137 RESID 92 (R): CB 34.686 34.686 35.119 -0.433 RESID 92 (R): H 8.520 8.520 8.445 0.075 RESID 93 (I): N 128.305 128.305 127.206 1.099 RESID 93 (I): HA 4.632 4.632 4.399 0.233 RESID 93 (I): C 175.468 175.468 176.430 -0.962 RESID 93 (I): CA 61.228 61.228 60.565 0.663 RESID 93 (I): CB 37.225 37.225 37.083 0.142 RESID 93 (I): H 8.886 8.886 8.732 0.154 RESID 94 (V): N 126.647 126.647 125.396 1.251 RESID 94 (V): HA 3.996 3.996 4.211 -0.215 RESID 94 (V): C 175.670 175.670 176.446 -0.776 RESID 94 (V): CA 63.414 63.414 63.228 0.186 RESID 94 (V): CB 33.019 33.019 32.699 0.320 RESID 94 (V): H 9.517 9.517 8.752 0.765 RESID 95 (S): N 113.398 113.398 113.654 -0.256 RESID 95 (S): HA 4.701 4.701 4.740 -0.039 RESID 95 (S): C 170.684 170.684 172.446 -1.762 RESID 95 (S): CA 56.945 56.945 57.050 -0.104 RESID 95 (S): CB 65.276 65.276 65.662 -0.386 RESID 95 (S): H 7.463 7.463 7.625 -0.162 RESID 96 (Y): N 116.512 116.512 120.137 -3.625 RESID 96 (Y): HA 4.264 4.264 4.621 -0.357 RESID 96 (Y): C 174.856 174.856 174.586 0.270 RESID 96 (Y): CA 58.637 58.637 56.300 2.337 RESID 96 (Y): CB 41.163 41.163 39.946 1.217 RESID 96 (Y): H 8.240 8.240 8.116 0.124 RESID 97 (T): CA 57.798 57.798 60.806 -3.008 RESID 97 (T): CB 67.420 67.420 69.350 -1.930 RESID 98 (R): N 128.156 128.156 124.928 3.228 RESID 98 (R): HA 4.325 4.325 4.153 0.172 RESID 98 (R): C 177.625 177.625 176.226 1.399 RESID 98 (R): CA 57.214 57.214 58.175 -0.961 RESID 98 (R): CB 29.480 29.480 29.663 -0.183 RESID 98 (R): H 8.914 8.914 8.788 0.126 RESID 99 (D): N 120.592 120.592 118.054 2.538 RESID 99 (D): HA 4.381 4.381 4.638 -0.257 RESID 99 (D): C 175.679 175.679 175.371 0.308 RESID 99 (D): CA 56.436 56.436 54.894 1.542 RESID 99 (D): CB 42.370 42.370 41.656 0.714 RESID 99 (D): H 8.708 8.708 8.426 0.282 RESID 100 (L): N 116.829 116.829 119.369 -2.540 RESID 100 (L): HA 4.956 4.956 4.698 0.258 RESID 100 (L): C 173.335 173.335 174.147 -0.812 RESID 100 (L): CA 51.037 51.037 52.001 -0.964 RESID 100 (L): CB 46.267 46.267 44.203 2.064 RESID 100 (L): H 6.916 6.916 7.199 -0.283 RESID 102 (H): HA 4.175 4.175 4.182 -0.007 RESID 102 (H): C 177.649 177.649 177.589 0.060 RESID 102 (H): CA 58.673 58.673 59.189 -0.516 RESID 102 (H): CB 28.434 28.434 30.123 -1.690 RESID 103 (I): N 115.170 115.170 118.137 -2.967 RESID 103 (I): HA 4.173 4.173 3.871 0.302 RESID 103 (I): C 177.214 177.214 177.155 0.059 RESID 103 (I): CA 63.165 63.165 64.269 -1.104 RESID 103 (I): CB 37.765 37.765 37.919 -0.154 RESID 103 (I): H 8.234 8.234 8.197 0.037 RESID 104 (T): N 119.374 119.374 117.242 2.132 RESID 104 (T): HA 4.045 4.045 4.036 0.009 RESID 104 (T): C 175.612 175.612 176.502 -0.890 RESID 104 (T): CA 66.568 66.568 67.094 -0.526 RESID 104 (T): CB 68.077 68.077 68.487 -0.410 RESID 104 (T): H 6.947 6.947 7.771 -0.824 RESID 105 (V): N 123.263 123.263 120.671 2.592 RESID 105 (V): HA 3.438 3.438 3.106 0.332 RESID 105 (V): C 177.322 177.322 177.288 0.034 RESID 105 (V): CA 67.947 67.947 65.411 2.536 RESID 105 (V): CB 31.269 31.269 30.674 0.595 RESID 105 (V): H 7.407 7.407 7.979 -0.572 RESID 106 (D): N 119.972 119.972 119.611 0.361 RESID 106 (D): HA 4.322 4.322 4.464 -0.142 RESID 106 (D): C 179.747 179.747 178.551 1.196 RESID 106 (D): CA 58.235 58.235 57.471 0.764 RESID 106 (D): CB 40.362 40.362 40.943 -0.581 RESID 106 (D): H 8.627 8.627 8.013 0.614 RESID 107 (R): N 121.033 121.033 118.555 2.478 RESID 107 (R): HA 4.178 4.178 4.125 0.053 RESID 107 (R): C 179.485 179.485 178.554 0.931 RESID 107 (R): CA 59.580 59.580 59.020 0.560 RESID 107 (R): CB 30.208 30.208 29.747 0.461 RESID 107 (R): H 8.356 8.356 7.906 0.450 RESID 108 (L): N 121.463 121.463 120.724 0.739 RESID 108 (L): HA 4.305 4.305 4.136 0.169 RESID 108 (L): C 178.852 178.852 179.085 -0.233 RESID 108 (L): CA 57.882 57.882 57.318 0.564 RESID 108 (L): CB 41.315 41.315 41.208 0.107 RESID 108 (L): H 8.790 8.790 7.797 0.993 RESID 109 (V): N 120.233 120.233 116.580 3.653 RESID 109 (V): HA 3.400 3.400 3.683 -0.283 RESID 109 (V): C 177.019 177.019 177.647 -0.628 RESID 109 (V): CA 68.046 68.046 67.129 0.917 RESID 109 (V): CB 31.189 31.189 31.496 -0.307 RESID 109 (V): H 8.787 8.787 7.992 0.795 RESID 110 (S): N 112.862 112.862 115.698 -2.836 RESID 110 (S): HA 4.300 4.300 4.139 0.161 RESID 110 (S): C 176.770 176.770 176.905 -0.135 RESID 110 (S): CA 61.744 61.744 61.976 -0.232 RESID 110 (S): CB 62.742 62.742 62.963 -0.221 RESID 110 (S): H 7.605 7.605 7.848 -0.243 RESID 111 (K): N 122.319 122.319 122.188 0.131 RESID 111 (K): HA 4.061 4.061 4.153 -0.092 RESID 111 (K): C 178.309 178.309 178.358 -0.049 RESID 111 (K): CA 59.814 59.814 59.289 0.525 RESID 111 (K): CB 32.509 32.509 32.616 -0.107 RESID 111 (K): H 8.156 8.156 8.088 0.068 RESID 112 (A): N 124.147 124.147 120.585 3.562 RESID 112 (A): HA 4.099 4.099 4.508 -0.409 RESID 112 (A): C 179.445 179.445 179.073 0.372 RESID 112 (A): CA 55.226 55.226 54.361 0.865 RESID 112 (A): CB 19.974 19.974 19.313 0.661 RESID 112 (A): H 8.278 8.278 7.534 0.744 RESID 113 (L): N 116.195 116.195 120.672 -4.477 RESID 113 (L): HA 3.751 3.751 4.120 -0.369 RESID 113 (L): C 179.537 179.537 177.981 1.556 RESID 113 (L): CA 57.744 57.744 58.009 -0.265 RESID 113 (L): CB 40.555 40.555 42.050 -1.495 RESID 113 (L): H 8.021 8.021 8.595 -0.574 RESID 114 (N): N 116.570 116.570 117.814 -1.244 RESID 114 (N): HA 4.546 4.546 4.601 -0.055 RESID 114 (N): C 177.136 177.136 177.609 -0.473 RESID 114 (N): CA 55.764 55.764 56.607 -0.843 RESID 114 (N): CB 38.623 38.623 38.533 0.090 RESID 114 (N): H 8.212 8.212 8.384 -0.172 RESID 115 (M): N 122.055 122.055 119.600 2.455 RESID 115 (M): HA 4.010 4.010 4.114 -0.104 RESID 115 (M): C 177.681 177.681 178.367 -0.686 RESID 115 (M): CA 59.445 59.445 59.136 0.309 RESID 115 (M): CB 31.616 31.616 32.359 -0.743 RESID 115 (M): H 7.937 7.937 7.775 0.162 RESID 116 (W): N 117.115 117.115 119.473 -2.358 RESID 116 (W): HA 4.518 4.518 4.278 0.240 RESID 116 (W): C 179.054 179.054 179.537 -0.483 RESID 116 (W): CA 59.511 59.511 59.136 0.375 RESID 116 (W): CB 30.873 30.873 29.266 1.607 RESID 116 (W): H 6.783 6.783 7.567 -0.784 RESID 117 (G): N 104.511 104.511 106.510 -1.999 RESID 117 (G): C 175.035 175.035 175.931 -0.896 RESID 117 (G): CA 46.997 46.997 46.367 0.630 RESID 117 (G): H 9.302 9.302 8.019 1.283 RESID 118 (K): N 118.580 118.580 119.660 -1.080 RESID 118 (K): HA 4.207 4.207 4.039 0.168 RESID 118 (K): C 177.235 177.235 177.494 -0.259 RESID 118 (K): CA 57.891 57.891 57.650 0.241 RESID 118 (K): CB 31.905 31.905 32.077 -0.172 RESID 118 (K): H 7.940 7.940 7.929 0.011 RESID 119 (E): N 113.749 113.749 116.514 -2.765 RESID 119 (E): HA 4.838 4.838 4.376 0.462 RESID 119 (E): C 178.024 178.024 175.092 2.932 RESID 119 (E): CA 55.275 55.275 55.578 -0.302 RESID 119 (E): CB 30.686 30.686 29.478 1.208 RESID 119 (E): H 7.763 7.763 7.469 0.294 RESID 120 (I): N 111.144 111.144 112.421 -1.277 RESID 120 (I): HA 5.371 5.371 4.663 0.708 RESID 120 (I): C 174.033 174.033 173.333 0.700 RESID 120 (I): CA 58.454 58.454 57.489 0.965 RESID 120 (I): CB 41.929 41.929 39.886 2.043 RESID 120 (I): H 7.518 7.518 7.458 0.060 RESID 121 (P): HA 4.662 4.662 4.362 0.300 RESID 121 (P): C 174.784 174.784 176.884 -2.100 RESID 121 (P): CA 62.015 62.015 63.433 -1.418 RESID 121 (P): CB 29.385 29.385 31.536 -2.151 RESID 122 (L): N 121.531 121.531 118.894 2.637 RESID 122 (L): HA 4.339 4.339 4.380 -0.041 RESID 122 (L): C 173.977 173.977 176.725 -2.748 RESID 122 (L): CA 54.558 54.558 55.544 -0.986 RESID 122 (L): CB 45.399 45.399 42.709 2.690 RESID 122 (L): H 6.847 6.847 7.491 -0.644 RESID 123 (H): N 121.054 121.054 117.843 3.211 RESID 123 (H): HA 4.607 4.607 4.744 -0.137 RESID 123 (H): C 172.820 172.820 173.680 -0.860 RESID 123 (H): CA 54.509 54.509 55.106 -0.597 RESID 123 (H): CB 33.110 33.110 32.487 0.623 RESID 123 (H): H 7.760 7.760 8.673 -0.913 RESID 124 (F): N 120.465 120.465 124.270 -3.805 RESID 124 (F): HA 5.834 5.834 5.408 0.426 RESID 124 (F): C 175.677 175.677 175.656 0.021 RESID 124 (F): CA 56.292 56.292 55.530 0.762 RESID 124 (F): CB 41.822 41.822 41.418 0.404 RESID 124 (F): H 8.306 8.306 8.743 -0.437 RESID 125 (R): N 124.008 124.008 123.849 0.159 RESID 125 (R): HA 4.711 4.711 4.891 -0.180 RESID 125 (R): C 172.901 172.901 175.174 -2.273 RESID 125 (R): CA 54.274 54.274 54.857 -0.583 RESID 125 (R): CB 33.822 33.822 34.430 -0.608 RESID 125 (R): H 8.426 8.426 8.968 -0.542 RESID 126 (K): N 130.004 130.004 125.175 4.829 RESID 126 (K): HA 3.383 3.383 4.250 -0.867 RESID 126 (K): C 176.126 176.126 175.527 0.599 RESID 126 (K): CA 56.181 56.181 55.949 0.232 RESID 126 (K): CB 33.027 33.027 33.151 -0.124 RESID 126 (K): H 8.481 8.481 8.566 -0.085 RESID 127 (V): N 125.288 125.288 120.655 4.633 RESID 127 (V): HA 4.505 4.505 4.194 0.311 RESID 127 (V): C 175.565 175.565 175.375 0.190 RESID 127 (V): CA 59.949 59.949 61.589 -1.640 RESID 127 (V): CB 34.362 34.362 33.384 0.978 RESID 127 (V): H 8.721 8.721 7.882 0.839 RESID 128 (V): N 117.467 117.467 118.678 -1.211 RESID 128 (V): HA 4.329 4.329 4.025 0.304 RESID 128 (V): C 174.622 174.622 174.543 0.079 RESID 128 (V): CA 62.118 62.118 61.445 0.673 RESID 128 (V): CB 32.510 32.510 31.793 0.717 RESID 128 (V): H 8.406 8.406 7.891 0.515 RESID 129 (W): N 119.986 119.986 121.762 -1.776 RESID 129 (W): HA 4.716 4.716 4.849 -0.133 RESID 129 (W): C 174.536 174.536 176.376 -1.840 RESID 129 (W): CA 55.917 55.917 56.955 -1.038 RESID 129 (W): CB 32.014 32.014 29.578 2.436 RESID 129 (W): H 7.435 7.435 7.299 0.136 RESID 130 (G): N 109.900 109.900 113.327 -3.427 RESID 130 (G): C 173.187 173.187 173.919 -0.732 RESID 130 (G): CA 44.480 44.480 44.462 0.018 RESID 130 (G): H 8.006 8.006 8.411 -0.405 RESID 131 (T): N 116.142 116.142 115.592 0.550 RESID 131 (T): HA 4.162 4.162 4.475 -0.313 RESID 131 (T): C 172.766 172.766 173.606 -0.840 RESID 131 (T): CA 63.212 63.212 61.310 1.902 RESID 131 (T): CB 69.308 69.308 70.102 -0.794 RESID 131 (T): H 8.233 8.233 8.150 0.083 RESID 132 (A): N 129.807 129.807 125.304 4.503 RESID 132 (A): HA 4.516 4.516 4.423 0.093 RESID 132 (A): C 175.358 175.358 176.344 -0.986 RESID 132 (A): CA 49.366 49.366 50.254 -0.888 RESID 132 (A): CB 22.798 22.798 21.169 1.629 RESID 132 (A): H 7.962 7.962 8.369 -0.407 RESID 133 (D): N 122.896 122.896 120.295 2.601 RESID 133 (D): HA 4.421 4.421 4.432 -0.011 RESID 133 (D): C 177.314 177.314 177.074 0.240 RESID 133 (D): CA 57.919 57.919 56.733 1.186 RESID 133 (D): CB 40.471 40.471 41.248 -0.777 RESID 133 (D): H 8.251 8.251 8.477 -0.226 RESID 134 (I): N 125.472 125.472 119.948 5.524 RESID 134 (I): HA 4.143 4.143 4.289 -0.146 RESID 134 (I): C 174.201 174.201 175.140 -0.939 RESID 134 (I): CA 61.271 61.271 61.589 -0.318 RESID 134 (I): CB 38.710 38.710 39.259 -0.549 RESID 134 (I): H 8.802 8.802 7.934 0.868 RESID 135 (M): N 127.265 127.265 125.496 1.769 RESID 135 (M): HA 5.192 5.192 5.190 0.002 RESID 135 (M): C 176.206 176.206 175.451 0.755 RESID 135 (M): CA 53.626 53.626 53.130 0.496 RESID 135 (M): CB 32.639 32.639 34.329 -1.690 RESID 135 (M): H 7.418 7.418 8.286 -0.868 RESID 136 (I): N 125.440 125.440 124.517 0.923 RESID 136 (I): HA 5.589 5.589 5.037 0.552 RESID 136 (I): C 175.190 175.190 175.976 -0.786 RESID 136 (I): CA 60.108 60.108 58.847 1.261 RESID 136 (I): CB 40.940 40.940 36.649 4.291 RESID 136 (I): H 9.124 9.124 9.035 0.089 RESID 137 (G): N 112.211 112.211 114.484 -2.273 RESID 137 (G): C 170.855 170.855 171.846 -0.991 RESID 137 (G): CA 45.405 45.405 44.026 1.379 RESID 137 (G): H 8.594 8.594 8.149 0.445 RESID 138 (F): N 119.463 119.463 119.166 0.297 RESID 138 (F): HA 5.496 5.496 4.829 0.667 RESID 138 (F): C 175.186 175.186 175.545 -0.359 RESID 138 (F): CA 55.995 55.995 57.443 -1.448 RESID 138 (F): CB 41.442 41.442 42.001 -0.559 RESID 138 (F): H 7.857 7.857 8.473 -0.616 RESID 139 (A): N 123.914 123.914 124.644 -0.730 RESID 139 (A): HA 4.731 4.731 4.655 0.076 RESID 139 (A): C 174.613 174.613 174.844 -0.231 RESID 139 (A): CA 51.035 51.035 52.143 -1.108 RESID 139 (A): CB 22.472 22.472 20.857 1.615 RESID 139 (A): H 8.955 8.955 8.730 0.225 RESID 140 (R): N 118.339 118.339 119.794 -1.455 RESID 140 (R): HA 5.106 5.106 4.825 0.281 RESID 140 (R): C 176.201 176.201 178.393 -2.192 RESID 140 (R): CA 54.166 54.166 54.810 -0.645 RESID 140 (R): CB 33.469 33.469 32.905 0.564 RESID 140 (R): H 8.546 8.546 8.538 0.008 RESID 141 (G): N 108.916 108.916 108.842 0.074 RESID 141 (G): C 175.595 175.595 174.868 0.727 RESID 141 (G): CA 46.290 46.290 47.308 -1.018 RESID 141 (G): H 8.989 8.989 9.280 -0.291 RESID 142 (A): N 121.448 121.448 121.803 -0.355 RESID 142 (A): HA 4.408 4.408 4.540 -0.132 RESID 142 (A): C 177.027 177.027 177.672 -0.645 RESID 142 (A): CA 53.277 53.277 51.937 1.340 RESID 142 (A): CB 17.964 17.964 18.276 -0.312 RESID 142 (A): H 8.642 8.642 8.214 0.428 RESID 143 (H): N 120.356 120.356 116.422 3.934 RESID 143 (H): HA 5.157 5.157 4.430 0.727 RESID 143 (H): C 174.303 174.303 176.339 -2.036 RESID 143 (H): CA 55.453 55.453 56.995 -1.542 RESID 143 (H): CB 27.791 27.791 30.180 -2.389 RESID 143 (H): H 8.990 8.990 8.394 0.596 RESID 144 (G): N 112.517 112.517 106.200 6.317 RESID 144 (G): C 173.758 173.758 172.817 0.941 RESID 144 (G): CA 46.095 46.095 44.517 1.578 RESID 144 (G): H 5.175 5.175 7.952 -2.777 RESID 145 (D): N 117.762 117.762 119.252 -1.490 RESID 145 (D): HA 4.698 4.698 4.801 -0.103 RESID 145 (D): C 175.851 175.851 175.139 0.712 RESID 145 (D): CA 51.959 51.959 52.810 -0.851 RESID 145 (D): CB 41.799 41.799 43.535 -1.736 RESID 145 (D): H 7.096 7.096 7.740 -0.644 RESID 146 (S): N 125.540 125.540 115.099 10.441 RESID 146 (S): HA 4.204 4.204 4.332 -0.128 RESID 146 (S): C 172.319 172.319 173.718 -1.399 RESID 146 (S): CA 58.862 58.862 58.233 0.629 RESID 146 (S): CB 62.933 62.933 63.286 -0.353 RESID 146 (S): H 8.261 8.261 8.134 0.127 RESID 147 (Y): N 120.757 120.757 116.275 4.482 RESID 147 (Y): HA 4.822 4.822 4.218 0.604 RESID 147 (Y): C 170.372 170.372 173.763 -3.391 RESID 147 (Y): CA 53.268 53.268 56.655 -3.387 RESID 147 (Y): CB 38.296 38.296 36.575 1.721 RESID 147 (Y): H 7.450 7.450 8.237 -0.787 RESID 148 (P): HA 4.872 4.872 4.185 0.687 RESID 148 (P): C 179.009 179.009 176.457 2.552 RESID 148 (P): CA 63.375 63.375 62.036 1.339 RESID 148 (P): CB 30.909 30.909 32.290 -1.381 RESID 149 (F): N 120.514 120.514 116.996 3.518 RESID 149 (F): C 176.813 176.813 175.553 1.260 RESID 149 (F): CA 58.453 58.453 58.273 0.180 RESID 149 (F): CB 38.573 38.573 38.347 0.226 RESID 149 (F): H 8.024 8.024 7.229 0.795 RESID 150 (D): N 115.555 115.555 114.611 0.944 RESID 150 (D): HA 4.839 4.839 4.379 0.460 RESID 150 (D): C 177.007 177.007 176.275 0.732 RESID 150 (D): CA 53.871 53.871 54.376 -0.505 RESID 150 (D): CB 41.936 41.936 38.659 3.277 RESID 150 (D): H 7.511 7.511 8.347 -0.836 RESID 151 (G): N 110.650 110.650 108.640 2.010 RESID 151 (G): C 170.281 170.281 172.887 -2.606 RESID 151 (G): CA 44.398 44.398 44.697 -0.299 RESID 151 (G): H 9.080 9.080 8.572 0.508 RESID 152 (P): HA 4.056 4.056 4.168 -0.112 RESID 152 (P): C 178.300 178.300 176.438 1.862 RESID 152 (P): CA 63.850 63.850 63.142 0.708 RESID 152 (P): CB 31.260 31.260 32.047 -0.787 RESID 153 (G): N 118.783 118.783 112.462 6.321 RESID 153 (G): C 174.098 174.098 173.549 0.549 RESID 153 (G): CA 43.606 43.606 44.441 -0.835 RESID 153 (G): H 11.431 11.431 8.099 3.332 RESID 154 (N): N 120.679 120.679 122.675 -1.996 RESID 154 (N): HA 4.244 4.244 4.381 -0.137 RESID 154 (N): C 174.636 174.636 174.727 -0.091 RESID 154 (N): CA 56.668 56.668 54.595 2.073 RESID 154 (N): CB 36.971 36.971 38.352 -1.381 RESID 154 (N): H 9.247 9.247 8.577 0.670 RESID 155 (T): N 118.252 118.252 112.415 5.837 RESID 155 (T): HA 5.577 5.577 4.108 1.469 RESID 155 (T): C 176.596 176.596 172.729 3.867 RESID 155 (T): CA 61.731 61.731 62.613 -0.882 RESID 155 (T): CB 71.325 71.325 68.962 2.363 RESID 155 (T): H 9.501 9.501 8.442 1.059 RESID 156 (L): N 122.598 122.598 121.735 0.863 RESID 156 (L): HA 4.871 4.871 4.676 0.195 RESID 156 (L): C 175.655 175.655 175.544 0.111 RESID 156 (L): CA 55.538 55.538 56.338 -0.800 RESID 156 (L): CB 44.511 44.511 43.492 1.018 RESID 156 (L): H 8.492 8.492 8.224 0.268 RESID 157 (A): N 115.389 115.389 116.931 -1.542 RESID 157 (A): HA 5.035 5.035 4.449 0.586 RESID 157 (A): C 175.739 175.739 174.965 0.774 RESID 157 (A): CA 50.939 50.939 51.056 -0.117 RESID 157 (A): CB 22.454 22.454 20.760 1.694 RESID 157 (A): H 7.567 7.567 7.543 0.024 RESID 158 (H): N 111.900 111.900 117.150 -5.250 RESID 158 (H): HA 4.605 4.605 4.801 -0.196 RESID 158 (H): C 170.186 170.186 172.708 -2.522 RESID 158 (H): CA 56.075 56.075 53.700 2.375 RESID 158 (H): CB 30.186 30.186 30.564 -0.378 RESID 158 (H): H 8.757 8.757 7.969 0.788 RESID 159 (A): N 118.286 118.286 126.432 -8.146 RESID 159 (A): HA 4.654 4.654 3.989 0.665 RESID 159 (A): C 174.036 174.036 174.621 -0.585 RESID 159 (A): CA 51.133 51.133 50.183 0.950 RESID 159 (A): CB 24.037 24.037 21.875 2.162 RESID 159 (A): H 6.110 6.110 7.995 -1.885 RESID 160 (F): N 117.937 117.937 116.727 1.210 RESID 160 (F): HA 4.503 4.503 4.832 -0.329 RESID 160 (F): C 174.455 174.455 174.069 0.386 RESID 160 (F): CA 56.813 56.813 56.194 0.619 RESID 160 (F): CB 42.194 42.194 42.625 -0.431 RESID 160 (F): H 7.912 7.912 7.645 0.267 RESID 161 (A): N 123.531 123.531 122.341 1.190 RESID 161 (A): HA 4.491 4.491 5.054 -0.563 RESID 161 (A): C 175.503 175.503 176.450 -0.947 RESID 161 (A): CA 50.633 50.633 49.321 1.312 RESID 161 (A): CB 16.556 16.556 19.651 -3.095 RESID 161 (A): H 8.107 8.107 8.639 -0.532 RESID 162 (P): HA 2.910 2.910 4.286 -1.376 RESID 162 (P): C 173.465 173.465 175.989 -2.524 RESID 162 (P): CA 64.257 64.257 63.004 1.253 RESID 162 (P): CB 31.242 31.242 30.476 0.766 RESID 163 (G): N 107.206 107.206 109.746 -2.540 RESID 163 (G): C 172.092 172.092 173.851 -1.759 RESID 163 (G): CA 43.993 43.993 44.549 -0.556 RESID 163 (G): H 5.997 5.997 7.866 -1.869 RESID 165 (G): N 103.110 103.110 108.928 -5.818 RESID 165 (G): C 177.158 177.158 174.851 2.307 RESID 165 (G): CA 44.243 44.243 45.410 -1.167 RESID 165 (G): H 9.145 9.145 8.015 1.130 RESID 166 (L): HA 4.179 4.179 4.210 -0.031 RESID 166 (L): C 176.437 176.437 177.235 -0.798 RESID 166 (L): CA 56.200 56.200 55.520 0.680 RESID 166 (L): CB 41.834 41.834 42.385 -0.551 RESID 167 (G): N 103.318 103.318 103.353 -0.035 RESID 167 (G): C 174.803 174.803 174.753 0.050 RESID 167 (G): CA 47.233 47.233 44.866 2.367 RESID 167 (G): H 7.768 7.768 7.354 0.414 RESID 168 (G): N 121.051 121.051 106.944 14.107 RESID 168 (G): C 172.122 172.122 174.571 -2.449 RESID 168 (G): CA 46.602 46.602 45.455 1.147 RESID 168 (G): H 7.698 7.698 8.083 -0.385 RESID 169 (D): N 123.641 123.641 122.202 1.439 RESID 169 (D): C 173.942 173.942 174.257 -0.315 RESID 169 (D): CA 55.842 55.842 53.810 2.032 RESID 169 (D): CB 39.870 39.870 42.019 -2.148 RESID 169 (D): H 8.595 8.595 7.833 0.762 RESID 170 (A): N 119.366 119.366 122.981 -3.615 RESID 170 (A): HA 4.730 4.730 4.445 0.285 RESID 170 (A): C 174.593 174.593 175.332 -0.739 RESID 170 (A): CA 51.124 51.124 50.666 0.458 RESID 170 (A): CB 22.335 22.335 21.398 0.937 RESID 170 (A): H 8.324 8.324 8.218 0.106 RESID 171 (H): N 120.239 120.239 120.113 0.126 RESID 171 (H): HA 5.748 5.748 5.404 0.344 RESID 171 (H): C 172.949 172.949 173.866 -0.917 RESID 171 (H): CA 50.724 50.724 53.306 -2.582 RESID 171 (H): CB 34.541 34.541 33.505 1.036 RESID 171 (H): H 8.499 8.499 7.976 0.523 RESID 172 (F): N 121.125 121.125 118.030 3.095 RESID 172 (F): HA 4.528 4.528 4.318 0.210 RESID 172 (F): C 173.875 173.875 173.823 0.052 RESID 172 (F): CA 56.920 56.920 56.660 0.260 RESID 172 (F): CB 41.903 41.903 42.044 -0.141 RESID 172 (F): H 8.445 8.445 7.873 0.572 RESID 173 (D): N 124.014 124.014 123.313 0.701 RESID 173 (D): HA 3.914 3.914 5.032 -1.118 RESID 173 (D): C 178.613 178.613 177.877 0.736 RESID 173 (D): CA 54.798 54.798 53.650 1.148 RESID 173 (D): CB 40.743 40.743 41.160 -0.417 RESID 173 (D): H 7.927 7.927 8.666 -0.739 RESID 174 (E): N 132.469 132.469 127.258 5.211 RESID 174 (E): C 176.442 176.442 177.359 -0.917 RESID 174 (E): CA 57.184 57.184 59.124 -1.940 RESID 174 (E): CB 30.285 30.285 29.747 0.538 RESID 174 (E): H 9.528 9.528 8.442 1.086 RESID 175 (D): N 117.394 117.394 117.954 -0.560 RESID 175 (D): HA 4.793 4.793 4.660 0.133 RESID 175 (D): C 176.645 176.645 176.295 0.350 RESID 175 (D): CA 55.931 55.931 55.537 0.394 RESID 175 (D): CB 40.141 40.141 41.791 -1.650 RESID 175 (D): H 8.768 8.768 8.646 0.122 RESID 176 (E): N 116.493 116.493 118.543 -2.050 RESID 176 (E): C 175.038 175.038 176.014 -0.976 RESID 176 (E): CA 53.665 53.665 55.719 -2.054 RESID 176 (E): CB 26.223 26.223 30.622 -4.399 RESID 176 (E): H 7.159 7.159 8.225 -1.066 RESID 177 (R): N 122.186 122.186 119.662 2.524 RESID 177 (R): HA 4.689 4.689 4.510 0.179 RESID 177 (R): C 174.482 174.482 174.613 -0.131 RESID 177 (R): CA 53.687 53.687 55.177 -1.490 RESID 177 (R): CB 29.084 29.084 30.869 -1.785 RESID 177 (R): H 7.560 7.560 8.379 -0.819 RESID 178 (W): N 129.179 129.179 124.706 4.473 RESID 178 (W): HA 5.100 5.100 5.476 -0.376 RESID 178 (W): C 176.298 176.298 176.468 -0.170 RESID 178 (W): CA 56.813 56.813 56.065 0.748 RESID 178 (W): CB 31.197 31.197 32.044 -0.847 RESID 178 (W): H 8.807 8.807 8.694 0.113 RESID 179 (T): N 112.792 112.792 112.860 -0.068 RESID 179 (T): HA 4.985 4.985 4.651 0.334 RESID 179 (T): C 172.765 172.765 172.196 0.569 RESID 179 (T): CA 59.106 59.106 61.500 -2.394 RESID 179 (T): CB 71.786 71.786 70.270 1.516 RESID 179 (T): H 8.974 8.974 8.678 0.296 RESID 180 (D): N 122.074 122.074 124.742 -2.668 RESID 180 (D): HA 4.463 4.463 5.444 -0.981 RESID 180 (D): C 176.366 176.366 178.497 -2.131 RESID 180 (D): CA 53.043 53.043 55.161 -2.118 RESID 180 (D): CB 41.728 41.728 42.424 -0.696 RESID 180 (D): H 8.485 8.485 8.843 -0.358 RESID 181 (G): N 110.123 110.123 107.772 2.351 RESID 181 (G): C 174.325 174.325 175.272 -0.947 RESID 181 (G): CA 47.661 47.661 46.730 0.931 RESID 181 (G): H 8.569 8.569 8.640 -0.071 RESID 182 (S): N 115.562 115.562 115.050 0.512 RESID 182 (S): HA 4.519 4.519 4.555 -0.036 RESID 182 (S): C 173.783 173.783 174.167 -0.384 RESID 182 (S): CA 57.965 57.965 57.642 0.323 RESID 182 (S): CB 64.166 64.166 64.093 0.073 RESID 182 (S): H 8.160 8.160 7.600 0.560 RESID 183 (S): N 117.153 117.153 115.133 2.020 RESID 183 (S): HA 4.275 4.275 4.190 0.085 RESID 183 (S): C 173.333 173.333 173.880 -0.547 RESID 183 (S): CA 59.902 59.902 58.721 1.181 RESID 183 (S): CB 64.941 64.941 62.938 2.003 RESID 183 (S): H 7.796 7.796 7.576 0.220 RESID 184 (L): N 122.351 122.351 119.268 3.083 RESID 184 (L): HA 4.392 4.392 4.507 -0.115 RESID 184 (L): C 176.250 176.250 176.777 -0.527 RESID 184 (L): CA 55.575 55.575 55.557 0.018 RESID 184 (L): CB 42.081 42.081 43.367 -1.286 RESID 184 (L): H 8.092 8.092 7.998 0.094 RESID 185 (G): N 108.871 108.871 106.739 2.132 RESID 185 (G): C 172.375 172.375 174.137 -1.762 RESID 185 (G): CA 44.380 44.380 44.001 0.380 RESID 185 (G): H 7.960 7.960 7.442 0.518 RESID 186 (I): N 123.096 123.096 121.860 1.236 RESID 186 (I): HA 3.841 3.841 4.091 -0.250 RESID 186 (I): C 175.350 175.350 175.952 -0.602 RESID 186 (I): CA 58.401 58.401 59.048 -0.647 RESID 186 (I): CB 35.456 35.456 34.917 0.539 RESID 186 (I): H 8.893 8.893 8.276 0.617 RESID 187 (N): N 127.167 127.167 126.811 0.356 RESID 187 (N): HA 4.353 4.353 4.940 -0.587 RESID 187 (N): C 175.849 175.849 176.800 -0.951 RESID 187 (N): CA 55.714 55.714 53.498 2.216 RESID 187 (N): CB 39.130 39.130 38.722 0.408 RESID 187 (N): H 8.580 8.580 8.313 0.267 RESID 188 (F): N 129.985 129.985 127.640 2.345 RESID 188 (F): HA 4.573 4.573 4.340 0.233 RESID 188 (F): C 175.578 175.578 177.375 -1.797 RESID 188 (F): CA 61.728 61.728 62.077 -0.349 RESID 188 (F): CB 39.432 39.432 39.551 -0.119 RESID 188 (F): H 9.361 9.361 8.449 0.912 RESID 189 (L): N 119.113 119.113 119.703 -0.590 RESID 189 (L): HA 3.801 3.801 3.973 -0.172 RESID 189 (L): C 179.601 179.601 178.090 1.511 RESID 189 (L): CA 58.509 58.509 57.878 0.631 RESID 189 (L): CB 39.877 39.877 40.685 -0.808 RESID 189 (L): H 8.562 8.562 7.897 0.665 RESID 190 (Y): HA 3.917 3.917 3.641 0.276 RESID 190 (Y): C 177.621 177.621 177.698 -0.077 RESID 190 (Y): CA 60.808 60.808 60.541 0.267 RESID 190 (Y): CB 39.769 39.769 38.075 1.694 RESID 191 (A): N 120.352 120.352 122.047 -1.695 RESID 191 (A): HA 4.315 4.315 3.981 0.334 RESID 191 (A): C 180.252 180.252 178.414 1.838 RESID 191 (A): CA 55.182 55.182 54.458 0.724 RESID 191 (A): CB 19.142 19.142 18.520 0.622 RESID 191 (A): H 7.993 7.993 8.986 -0.993 RESID 192 (A): N 121.409 121.409 121.291 0.118 RESID 192 (A): HA 4.057 4.057 3.983 0.074 RESID 192 (A): C 178.575 178.575 179.439 -0.864 RESID 192 (A): CA 55.185 55.185 55.425 -0.240 RESID 192 (A): CB 16.198 16.198 18.129 -1.931 RESID 192 (A): H 9.297 9.297 8.344 0.953 RESID 193 (T): N 116.996 116.996 114.765 2.231 RESID 193 (T): HA 3.833 3.833 4.067 -0.234 RESID 193 (T): CA 69.138 69.138 68.037 1.101 RESID 193 (T): CB 67.365 67.365 68.259 -0.894 RESID 193 (T): H 8.226 8.226 7.480 0.746 RESID 194 (H): N 120.296 120.296 121.273 -0.977 RESID 194 (H): HA 4.236 4.236 3.971 0.265 RESID 194 (H): C 175.962 175.962 176.673 -0.711 RESID 194 (H): CA 59.747 59.747 58.108 1.639 RESID 194 (H): CB 27.919 27.919 29.770 -1.851 RESID 194 (H): H 7.782 7.782 7.356 0.426 RESID 195 (A): N 121.290 121.290 122.470 -1.180 RESID 195 (A): HA 4.156 4.156 3.895 0.261 RESID 195 (A): CA 55.964 55.964 54.901 1.063 RESID 195 (A): CB 18.710 18.710 18.528 0.182 RESID 195 (A): H 8.690 8.690 8.368 0.322 RESID 196 (L): N 114.899 114.899 118.100 -3.201 RESID 196 (L): HA 4.170 4.170 3.998 0.172 RESID 196 (L): C 177.946 177.946 179.223 -1.277 RESID 196 (L): CA 56.228 56.228 57.473 -1.245 RESID 196 (L): CB 39.776 39.776 41.075 -1.298 RESID 196 (L): H 8.715 8.715 8.768 -0.053 RESID 197 (G): N 107.901 107.901 104.820 3.081 RESID 197 (G): C 178.641 178.641 175.249 3.392 RESID 197 (G): CA 47.567 47.567 46.771 0.796 RESID 197 (G): H 7.546 7.546 7.998 -0.452 RESID 198 (H): N 122.017 122.017 119.259 2.758 RESID 198 (H): HA 4.857 4.857 4.347 0.510 RESID 198 (H): C 179.874 179.874 178.303 1.571 RESID 198 (H): CA 58.522 58.522 58.653 -0.131 RESID 198 (H): CB 27.546 27.546 29.391 -1.845 RESID 198 (H): H 7.196 7.196 7.193 0.003 RESID 199 (S): N 118.486 118.486 115.130 3.356 RESID 199 (S): HA 4.490 4.490 4.581 -0.091 RESID 199 (S): C 174.493 174.493 176.110 -1.617 RESID 199 (S): CA 58.173 58.173 60.703 -2.530 RESID 199 (S): CB 63.589 63.589 62.950 0.639 RESID 199 (S): H 7.884 7.884 7.740 0.144 RESID 200 (L): N 114.686 114.686 117.678 -2.992 RESID 200 (L): C 177.720 177.720 177.368 0.352 RESID 200 (L): CA 54.837 54.837 54.408 0.429 RESID 200 (L): CB 42.357 42.357 40.493 1.864 RESID 200 (L): H 7.108 7.108 6.831 0.277 RESID 201 (G): N 108.363 108.363 106.641 1.722 RESID 201 (G): C 174.008 174.008 175.117 -1.109 RESID 201 (G): CA 44.414 44.414 45.785 -1.371 RESID 201 (G): H 8.195 8.195 8.028 0.167 RESID 202 (M): N 119.635 119.635 120.174 -0.539 RESID 202 (M): HA 4.473 4.473 4.272 0.201 RESID 202 (M): C 176.593 176.593 176.160 0.433 RESID 202 (M): CA 54.500 54.500 56.197 -1.698 RESID 202 (M): CB 32.161 32.161 32.666 -0.505 RESID 202 (M): H 8.182 8.182 7.106 1.076 RESID 203 (G): N 109.749 109.749 107.636 2.113 RESID 203 (G): C 174.042 174.042 173.006 1.036 RESID 203 (G): CA 43.004 43.004 43.276 -0.272 RESID 203 (G): H 8.405 8.405 8.355 0.050 RESID 204 (H): N 115.732 115.732 118.199 -2.467 RESID 204 (H): HA 5.400 5.400 4.509 0.891 RESID 204 (H): C 174.430 174.430 174.072 0.358 RESID 204 (H): CA 54.814 54.814 56.321 -1.507 RESID 204 (H): CB 29.826 29.826 30.208 -0.382 RESID 204 (H): H 8.364 8.364 8.652 -0.288 RESID 205 (S): N 115.484 115.484 115.999 -0.515 RESID 205 (S): HA 4.766 4.766 4.677 0.089 RESID 205 (S): C 173.611 173.611 174.670 -1.059 RESID 205 (S): CA 54.729 54.729 57.239 -2.510 RESID 205 (S): CB 65.855 65.855 65.572 0.283 RESID 205 (S): H 7.231 7.231 8.244 -1.013 RESID 206 (S): N 119.263 119.263 116.719 2.544 RESID 206 (S): HA 3.701 3.701 4.520 -0.819 RESID 206 (S): C 173.635 173.635 174.157 -0.522 RESID 206 (S): CA 63.846 63.846 58.685 5.161 RESID 206 (S): CB 63.764 63.764 63.646 0.118 RESID 206 (S): H 8.289 8.289 8.668 -0.379 RESID 207 (D): N 126.646 126.646 122.936 3.710 RESID 207 (D): HA 4.929 4.929 4.632 0.297 RESID 207 (D): C 174.614 174.614 175.288 -0.674 RESID 207 (D): CA 51.272 51.272 53.475 -2.203 RESID 207 (D): CB 41.288 41.288 42.028 -0.740 RESID 207 (D): H 8.541 8.541 7.953 0.588 RESID 208 (P): HA 3.787 3.787 3.588 0.199 RESID 208 (P): C 177.467 177.467 175.640 1.827 RESID 208 (P): CA 62.836 62.836 63.558 -0.722 RESID 208 (P): CB 31.597 31.597 32.106 -0.509 RESID 209 (N): N 116.020 116.020 113.557 2.463 RESID 209 (N): HA 4.641 4.641 4.710 -0.069 RESID 209 (N): C 174.695 174.695 174.243 0.452 RESID 209 (N): CA 53.220 53.220 51.293 1.927 RESID 209 (N): CB 39.110 39.110 38.503 0.607 RESID 209 (N): H 8.350 8.350 7.701 0.649 RESID 210 (A): N 124.892 124.892 122.260 2.632 RESID 210 (A): HA 4.095 4.095 4.570 -0.475 RESID 210 (A): C 179.495 179.495 178.246 1.249 RESID 210 (A): CA 52.054 52.054 50.253 1.801 RESID 210 (A): CB 19.199 19.199 20.274 -1.075 RESID 210 (A): H 8.193 8.193 7.274 0.919 RESID 211 (V): N 130.402 130.402 122.879 7.523 RESID 211 (V): HA 4.263 4.263 3.786 0.477 RESID 211 (V): C 179.408 179.408 176.246 3.162 RESID 211 (V): CA 65.052 65.052 64.778 0.274 RESID 211 (V): CB 30.983 30.983 31.967 -0.984 RESID 211 (V): H 11.592 11.592 8.816 2.776 RESID 212 (M): N 113.285 113.285 115.240 -1.955 RESID 212 (M): C 176.996 176.996 174.534 2.462 RESID 212 (M): CA 53.614 53.614 54.302 -0.688 RESID 212 (M): CB 26.975 26.975 33.014 -6.039 RESID 212 (M): H 7.724 7.724 7.621 0.103 RESID 213 (Y): N 129.919 129.919 122.845 7.074 RESID 213 (Y): HA 5.696 5.696 4.349 1.347 RESID 213 (Y): C 178.411 178.411 175.351 3.060 RESID 213 (Y): CA 57.131 57.131 56.764 0.367 RESID 213 (Y): CB 39.167 39.167 38.725 0.442 RESID 213 (Y): H 7.902 7.902 7.241 0.661 RESID 214 (P): HA 3.475 3.475 4.460 -0.985 RESID 214 (P): C 177.694 177.694 176.744 0.950 RESID 214 (P): CA 66.028 66.028 63.978 2.050 RESID 214 (P): CB 32.823 32.823 31.968 0.855 RESID 215 (T): N 104.450 104.450 114.734 -10.284 RESID 215 (T): HA 4.444 4.444 4.254 0.190 RESID 215 (T): C 173.429 173.429 173.225 0.204 RESID 215 (T): CA 60.528 60.528 61.883 -1.355 RESID 215 (T): CB 69.614 69.614 67.181 2.433 RESID 215 (T): H 6.407 6.407 7.357 -0.950 RESID 216 (Y): N 124.618 124.618 125.375 -0.757 RESID 216 (Y): HA 4.232 4.232 4.440 -0.208 RESID 216 (Y): C 175.669 175.669 174.930 0.739 RESID 216 (Y): CA 58.587 58.587 58.024 0.563 RESID 216 (Y): CB 40.891 40.891 39.045 1.846 RESID 216 (Y): H 8.331 8.331 7.860 0.471 RESID 217 (G): N 116.089 116.089 115.501 0.588 RESID 217 (G): C 173.560 173.560 172.482 1.078 RESID 217 (G): CA 45.318 45.318 44.962 0.356 RESID 217 (G): H 7.695 7.695 8.482 -0.787 RESID 218 (N): N 120.167 120.167 118.543 1.624 RESID 218 (N): HA 4.666 4.666 4.879 -0.213 RESID 218 (N): C 175.343 175.343 174.862 0.481 RESID 218 (N): CA 53.615 53.615 53.211 0.404 RESID 218 (N): CB 38.546 38.546 40.028 -1.482 RESID 218 (N): H 8.237 8.237 8.527 -0.290 RESID 219 (G): N 109.322 109.322 108.381 0.941 RESID 219 (G): C 172.842 172.842 172.911 -0.069 RESID 219 (G): CA 44.718 44.718 44.454 0.264 RESID 219 (G): H 8.027 8.027 7.872 0.155 RESID 220 (D): N 123.006 123.006 122.060 0.946 RESID 220 (D): H 8.273 8.273 8.446 -0.173 RESID 221 (P): C 177.138 177.138 176.830 0.308 RESID 221 (P): CA 57.063 57.063 62.538 -5.474 RESID 221 (P): CB 31.696 31.696 32.862 -1.166 RESID 222 (Q): N 116.718 116.718 118.996 -2.278 RESID 222 (Q): HA 4.336 4.336 4.303 0.033 RESID 222 (Q): C 176.321 176.321 176.459 -0.138 RESID 222 (Q): CA 57.143 57.143 57.964 -0.821 RESID 222 (Q): CB 29.497 29.497 29.319 0.178 RESID 222 (Q): H 8.240 8.240 8.543 -0.303 RESID 223 (N): N 118.368 118.368 115.449 2.919 RESID 223 (N): HA 4.916 4.916 4.849 0.067 RESID 223 (N): C 173.271 173.271 174.842 -1.571 RESID 223 (N): CA 52.596 52.596 53.112 -0.516 RESID 223 (N): CB 39.215 39.215 40.001 -0.786 RESID 223 (N): H 7.946 7.946 8.164 -0.218 RESID 224 (F): N 118.429 118.429 119.128 -0.699 RESID 224 (F): HA 4.451 4.451 4.357 0.094 RESID 224 (F): C 172.897 172.897 173.228 -0.331 RESID 224 (F): CA 58.409 58.409 58.317 0.092 RESID 224 (F): CB 39.701 39.701 39.195 0.506 RESID 224 (F): H 6.992 6.992 7.776 -0.784 RESID 225 (K): N 121.714 121.714 123.552 -1.838 RESID 225 (K): HA 4.430 4.430 3.914 0.516 RESID 225 (K): C 174.664 174.664 174.129 0.535 RESID 225 (K): CA 54.312 54.312 54.050 0.262 RESID 225 (K): CB 34.727 34.727 34.446 0.281 RESID 225 (K): H 7.709 7.709 7.715 -0.006 RESID 226 (L): N 119.026 119.026 120.446 -1.420 RESID 226 (L): HA 4.140 4.140 4.079 0.061 RESID 226 (L): C 177.495 177.495 176.276 1.219 RESID 226 (L): CA 55.599 55.599 54.636 0.962 RESID 226 (L): CB 41.281 41.281 42.626 -1.345 RESID 226 (L): H 8.015 8.015 7.990 0.025 RESID 227 (S): N 120.320 120.320 114.595 5.725 RESID 227 (S): HA 4.600 4.600 4.314 0.286 RESID 227 (S): C 175.492 175.492 174.712 0.780 RESID 227 (S): CA 57.239 57.239 57.622 -0.383 RESID 227 (S): CB 66.278 66.278 65.069 1.209 RESID 227 (S): H 9.654 9.654 7.765 1.889 RESID 228 (Q): N 127.511 127.511 124.229 3.282 RESID 228 (Q): HA 4.694 4.694 3.894 0.800 RESID 228 (Q): H 8.248 8.248 9.021 -0.773 RESID 229 (D): N 124.358 124.358 118.377 5.981 RESID 229 (D): HA 4.374 4.374 4.316 0.058 RESID 229 (D): C 178.793 178.793 178.224 0.569 RESID 229 (D): CA 58.142 58.142 57.639 0.503 RESID 229 (D): CB 43.242 43.242 40.603 2.639 RESID 229 (D): H 8.138 8.138 8.431 -0.293 RESID 230 (D): N 119.694 119.694 119.934 -0.240 RESID 230 (D): HA 4.422 4.422 4.459 -0.037 RESID 230 (D): C 177.736 177.736 178.088 -0.352 RESID 230 (D): CA 57.922 57.922 57.052 0.870 RESID 230 (D): CB 43.236 43.236 41.011 2.224 RESID 230 (D): H 7.393 7.393 7.375 0.018 RESID 231 (I): N 120.364 120.364 120.216 0.148 RESID 231 (I): HA 3.665 3.665 3.640 0.025 RESID 231 (I): C 177.631 177.631 177.742 -0.111 RESID 231 (I): CA 65.499 65.499 65.041 0.458 RESID 231 (I): CB 38.513 38.513 37.924 0.589 RESID 231 (I): H 8.115 8.115 7.904 0.211 RESID 232 (K): N 119.156 119.156 120.080 -0.924 RESID 232 (K): HA 4.114 4.114 4.003 0.111 RESID 232 (K): C 180.574 180.574 179.027 1.547 RESID 232 (K): CA 59.560 59.560 59.752 -0.192 RESID 232 (K): CB 31.797 31.797 31.666 0.131 RESID 232 (K): H 8.607 8.607 8.476 0.131 RESID 233 (G): N 106.425 106.425 108.111 -1.686 RESID 233 (G): C 176.098 176.098 175.874 0.224 RESID 233 (G): CA 47.637 47.637 46.776 0.861 RESID 233 (G): H 8.075 8.075 7.670 0.405 RESID 234 (I): N 125.119 125.119 122.317 2.802 RESID 234 (I): C 178.231 178.231 177.878 0.353 RESID 234 (I): CA 61.593 61.593 63.375 -1.782 RESID 234 (I): CB 37.546 37.546 38.386 -0.840 RESID 234 (I): H 8.539 8.539 7.503 1.036 RESID 235 (Q): N 122.877 122.877 118.834 4.043 RESID 235 (Q): HA 4.357 4.357 4.128 0.229 RESID 235 (Q): C 180.105 180.105 178.438 1.667 RESID 235 (Q): CA 57.887 57.887 59.190 -1.303 RESID 235 (Q): CB 27.537 27.537 28.791 -1.254 RESID 235 (Q): H 8.296 8.296 8.405 -0.109 RESID 236 (K): N 123.678 123.678 119.316 4.362 RESID 236 (K): HA 4.082 4.082 4.262 -0.180 RESID 236 (K): C 178.169 178.169 178.019 0.150 RESID 236 (K): CA 59.376 59.376 58.892 0.485 RESID 236 (K): CB 31.978 31.978 31.877 0.101 RESID 236 (K): H 8.024 8.024 7.846 0.178 RESID 237 (L): N 116.873 116.873 118.029 -1.156 RESID 237 (L): HA 3.987 3.987 4.254 -0.267 RESID 237 (L): C 177.893 177.893 177.253 0.640 RESID 237 (L): CA 57.439 57.439 56.143 1.296 RESID 237 (L): CB 43.613 43.613 42.515 1.098 RESID 237 (L): H 6.888 6.888 7.235 -0.347 RESID 238 (Y): N 112.237 112.237 117.468 -5.231 RESID 238 (Y): HA 4.651 4.651 4.488 0.163 RESID 238 (Y): C 176.082 176.082 175.946 0.136 RESID 238 (Y): CA 59.636 59.636 60.138 -0.501 RESID 238 (Y): CB 41.398 41.398 40.113 1.285 RESID 238 (Y): H 7.445 7.445 8.500 -1.055 RESID 239 (G): N 110.906 110.906 106.382 4.524 RESID 239 (G): C 171.269 171.269 172.744 -1.475 RESID 239 (G): CA 43.886 43.886 45.149 -1.263 RESID 239 (G): H 8.443 8.443 7.832 0.611 RESID 240 (K): N 114.281 114.281 121.803 -7.522 RESID 240 (K): HA 4.738 4.738 4.544 0.194 RESID 240 (K): C 177.527 177.527 175.374 2.153 RESID 240 (K): CA 54.958 54.958 56.033 -1.075 RESID 240 (K): CB 34.275 34.275 33.267 1.008 RESID 240 (K): H 7.873 7.873 8.391 -0.518 RESID 241 (R): N 123.758 123.758 122.679 1.079 RESID 241 (R): HA 3.997 3.997 4.494 -0.497 RESID 241 (R): C 176.026 176.026 174.479 1.547 RESID 241 (R): CA 57.492 57.492 55.598 1.894 RESID 241 (R): CB 30.371 30.371 32.146 -1.775 RESID 241 (R): H 7.742 7.742 8.515 -0.773 RESID 246 (K): HA 4.340 4.340 4.614 -0.274 RESID 246 (K): C 175.403 175.403 175.314 0.089 RESID 246 (K): CA 56.509 56.509 55.939 0.570 RESID 246 (K): CB 32.858 32.858 32.679 0.179 N HA C CA CB H RESID 3 (E): 1.696 -0.326 -2.310 -1.294 0.371 -0.313 RESID 4 (A): 2.849 0.362 -0.875 -0.080 0.369 0.053 RESID 5 (G): 1.998 ----- -0.846 1.590 ----- 0.550 RESID 6 (G): 0.612 ----- -0.375 0.171 ----- 0.713 RESID 7 (M): -0.078 -0.154 0.088 0.191 -0.902 0.059 RESID 8 (S): 1.987 -0.444 -0.515 1.113 0.518 0.383 RESID 9 (E): 0.145 0.177 -0.418 0.112 -0.427 -0.078 RESID 10 (L): 1.023 ----- 0.191 -0.674 -0.314 -0.260 RESID 11 (Q): 1.944 0.167 -0.309 0.105 -0.461 0.098 RESID 12 (W): -0.257 0.020 0.821 0.270 -0.275 0.453 RESID 13 (E): 1.609 ----- 0.502 0.270 -0.750 0.172 RESID 14 (Q): 1.888 0.159 1.000 0.375 -0.608 0.098 RESID 15 (A): 2.467 0.590 -0.008 0.010 0.848 0.631 RESID 16 (Q): -0.781 -0.295 -0.621 1.244 -0.266 0.781 RESID 17 (D): -0.855 0.095 -1.241 -0.194 1.174 0.228 RESID 18 (Y): 2.437 0.059 0.584 0.944 1.623 -0.402 RESID 19 (L): -1.110 0.116 2.243 0.411 -1.212 0.787 RESID 20 (K): 5.081 0.073 -0.888 0.352 0.180 1.167 RESID 21 (R): -0.004 -0.210 0.228 0.926 0.358 0.406 RESID 22 (F): -6.266 0.985 0.172 -3.069 0.366 0.858 RESID 23 (Y): 0.846 ----- -1.874 2.815 2.334 0.593 RESID 24 (L): -1.359 0.119 0.138 1.056 -4.287 -0.114 RESID 25 (Y): -3.779 -0.240 -1.182 0.396 0.914 -0.845 RESID 26 (D): 2.027 -0.639 -0.667 -1.093 -1.071 0.115 RESID 27 (S): ----- ----- -1.348 -0.323 -0.171 ----- RESID 28 (E): 0.067 0.159 -0.299 -1.262 0.029 -0.330 RESID 29 (T): 1.125 -0.084 0.753 -0.213 0.356 -0.036 RESID 30 (K): ----- 0.183 ----- ----- ----- 0.454 RESID 31 (N): ----- -0.333 ----- ----- -1.716 ----- RESID 32 (A): 3.517 0.016 -0.313 -0.589 -0.649 -0.145 RESID 33 (N): 0.242 0.093 -1.137 -0.583 0.391 -0.453 RESID 34 (S): 0.637 0.292 -0.600 -0.852 1.228 -0.312 RESID 35 (L): 2.585 -0.451 0.237 0.099 -1.001 0.942 RESID 36 (E): 0.443 0.020 -0.701 0.004 0.367 0.313 RESID 37 (A): -1.202 -0.006 1.739 0.552 -0.005 0.160 RESID 38 (K): -0.150 0.312 -1.170 -1.919 -0.729 0.226 RESID 39 (L): 4.146 -0.063 -0.201 0.054 -0.861 0.123 RESID 40 (K): -0.834 0.740 0.501 0.017 -0.471 0.191 RESID 41 (E): 2.561 0.071 0.194 0.803 0.967 -0.171 RESID 42 (M): 4.613 -0.114 0.392 1.170 -2.010 0.214 RESID 43 (Q): 1.709 -0.182 -1.252 1.229 -1.103 1.268 RESID 44 (K): -0.176 -0.159 0.803 1.221 0.260 1.010 RESID 45 (F): 3.625 -0.486 1.505 2.375 0.402 0.724 RESID 46 (F): -2.461 0.129 -1.955 1.086 -0.832 -0.240 RESID 47 (G): 2.816 ----- 0.315 1.813 ----- -0.536 RESID 48 (L): 2.297 0.211 -2.099 -1.699 0.460 1.156 RESID 49 (P): ----- -0.150 -0.059 -0.266 -0.891 ----- RESID 50 (I): 9.830 0.105 1.221 -0.887 -0.558 0.659 RESID 51 (T): -1.275 0.081 1.210 0.455 1.089 0.244 RESID 52 (G): 2.259 ----- -4.115 0.792 ----- 0.994 RESID 53 (M): -1.755 -0.496 0.010 -1.584 1.280 0.581 RESID 54 (L): 0.768 -0.531 0.806 0.125 -0.196 -0.400 RESID 55 (N): -2.083 0.195 0.331 -1.303 2.175 -1.448 RESID 56 (S): 4.324 0.347 -0.036 -2.188 0.208 0.217 RESID 57 (R): 1.996 -0.108 0.505 -0.076 -0.487 -0.670 RESID 58 (V): -2.208 -0.284 -0.475 1.007 1.417 -0.471 RESID 59 (I): 0.775 -0.292 -0.574 0.151 -0.178 -0.661 RESID 60 (E): -2.240 -0.277 1.012 -0.464 0.128 0.332 RESID 61 (I): -0.582 -0.559 1.849 0.729 -1.470 -0.426 RESID 62 (M): 3.763 -1.041 -1.794 1.093 -1.634 0.499 RESID 63 (Q): -0.467 -0.076 0.007 -0.688 -0.390 -0.507 RESID 64 (K): -0.092 0.007 -0.005 1.573 -0.942 -0.177 RESID 65 (P): ----- -2.044 0.196 -0.268 -0.441 ----- RESID 66 (R): -10.844 -0.305 0.297 -1.586 2.516 -0.544 RESID 67 (C): 5.506 -0.300 -0.232 1.611 -1.592 -0.475 RESID 68 (G): 5.038 ----- -1.911 1.743 ----- 0.692 RESID 69 (V): 4.181 -0.472 -1.062 2.721 1.888 1.659 RESID 70 (P): ----- 0.139 -1.370 0.698 -0.549 ----- RESID 71 (D): 1.347 -0.550 -0.112 1.824 -1.525 -0.233 RESID 72 (V): -1.298 -0.327 -0.234 -1.540 -0.508 -1.177 RESID 73 (A): -4.155 -0.364 1.396 0.434 -0.787 -0.222 RESID 74 (E): 0.519 -0.430 1.655 0.636 -2.266 -0.142 RESID 75 (Y): 2.533 0.368 0.545 1.251 -0.918 -0.065 RESID 76 (S): -0.128 -0.707 0.458 -0.327 0.233 -0.752 RESID 77 (L): 2.619 0.110 0.774 -0.004 0.971 -0.661 RESID 78 (F): 0.466 0.456 -1.332 -0.718 0.314 -0.163 RESID 79 (P): ----- -0.026 0.466 1.553 -0.840 ----- RESID 80 (N): -2.035 0.227 -0.645 -1.359 2.603 -0.433 RESID 81 (S): ----- 0.277 ----- -2.016 -0.821 ----- RESID 82 (P): ----- -0.081 -2.162 -0.844 -1.198 ----- RESID 83 (K): -4.289 -0.227 -1.648 -1.705 1.484 -0.432 RESID 84 (W): 2.059 -0.669 0.354 0.866 2.693 -0.353 RESID 85 (T): -2.009 0.059 0.178 0.938 -0.031 0.578 RESID 86 (S): -0.734 0.320 -1.294 -2.094 0.595 -0.243 RESID 87 (K): 0.749 0.009 ----- -0.208 -0.336 -0.112 RESID 88 (V): 0.188 -0.253 0.416 -0.639 -1.631 0.071 RESID 89 (V): 4.558 -0.103 0.815 -0.199 -0.166 -0.172 RESID 90 (T): -0.204 0.217 0.986 -0.510 0.142 0.822 RESID 91 (Y): 2.019 0.347 -1.646 -0.492 1.062 0.284 RESID 92 (R): 0.454 0.120 -0.554 0.137 -0.433 0.075 RESID 93 (I): 1.099 0.233 -0.962 0.663 0.142 0.154 RESID 94 (V): 1.251 -0.215 -0.776 0.186 0.320 0.765 RESID 95 (S): -0.256 -0.039 -1.762 -0.104 -0.386 -0.162 RESID 96 (Y): -3.625 -0.357 0.270 2.337 1.217 0.124 RESID 97 (T): ----- ----- ----- -3.008 -1.930 ----- RESID 98 (R): 3.228 0.172 1.399 -0.961 -0.183 0.126 RESID 99 (D): 2.538 -0.257 0.308 1.542 0.714 0.282 RESID 100 (L): -2.540 0.258 -0.812 -0.964 2.064 -0.283 RESID 102 (H): ----- -0.007 0.060 -0.516 -1.690 ----- RESID 103 (I): -2.967 0.302 0.059 -1.104 -0.154 0.037 RESID 104 (T): 2.132 0.009 -0.890 -0.526 -0.410 -0.824 RESID 105 (V): 2.592 0.332 0.034 2.536 0.595 -0.572 RESID 106 (D): 0.361 -0.142 1.196 0.764 -0.581 0.614 RESID 107 (R): 2.478 0.053 0.931 0.560 0.461 0.450 RESID 108 (L): 0.739 0.169 -0.233 0.564 0.107 0.993 RESID 109 (V): 3.653 -0.283 -0.628 0.917 -0.307 0.795 RESID 110 (S): -2.836 0.161 -0.135 -0.232 -0.221 -0.243 RESID 111 (K): 0.131 -0.092 -0.049 0.525 -0.107 0.068 RESID 112 (A): 3.562 -0.409 0.372 0.865 0.661 0.744 RESID 113 (L): -4.477 -0.369 1.556 -0.265 -1.495 -0.574 RESID 114 (N): -1.244 -0.055 -0.473 -0.843 0.090 -0.172 RESID 115 (M): 2.455 -0.104 -0.686 0.309 -0.743 0.162 RESID 116 (W): -2.358 0.240 -0.483 0.375 1.607 -0.784 RESID 117 (G): -1.999 ----- -0.896 0.630 ----- 1.283 RESID 118 (K): -1.080 0.168 -0.259 0.241 -0.172 0.011 RESID 119 (E): -2.765 0.462 2.932 -0.302 1.208 0.294 RESID 120 (I): -1.277 0.708 0.700 0.965 2.043 0.060 RESID 121 (P): ----- 0.300 -2.100 -1.418 -2.151 ----- RESID 122 (L): 2.637 -0.041 -2.748 -0.986 2.690 -0.644 RESID 123 (H): 3.211 -0.137 -0.860 -0.597 0.623 -0.913 RESID 124 (F): -3.805 0.426 0.021 0.762 0.404 -0.437 RESID 125 (R): 0.159 -0.180 -2.273 -0.583 -0.608 -0.542 RESID 126 (K): 4.829 -0.867 0.599 0.232 -0.124 -0.085 RESID 127 (V): 4.633 0.311 0.190 -1.640 0.978 0.839 RESID 128 (V): -1.211 0.304 0.079 0.673 0.717 0.515 RESID 129 (W): -1.776 -0.133 -1.840 -1.038 2.436 0.136 RESID 130 (G): -3.427 ----- -0.732 0.018 ----- -0.405 RESID 131 (T): 0.550 -0.313 -0.840 1.902 -0.794 0.083 RESID 132 (A): 4.503 0.093 -0.986 -0.888 1.629 -0.407 RESID 133 (D): 2.601 -0.011 0.240 1.186 -0.777 -0.226 RESID 134 (I): 5.524 -0.146 -0.939 -0.318 -0.549 0.868 RESID 135 (M): 1.769 0.002 0.755 0.496 -1.690 -0.868 RESID 136 (I): 0.923 0.552 -0.786 1.261 4.291 0.089 RESID 137 (G): -2.273 ----- -0.991 1.379 ----- 0.445 RESID 138 (F): 0.297 0.667 -0.359 -1.448 -0.559 -0.616 RESID 139 (A): -0.730 0.076 -0.231 -1.108 1.615 0.225 RESID 140 (R): -1.455 0.281 -2.192 -0.645 0.564 0.008 RESID 141 (G): 0.074 ----- 0.727 -1.018 ----- -0.291 RESID 142 (A): -0.355 -0.132 -0.645 1.340 -0.312 0.428 RESID 143 (H): 3.934 0.727 -2.036 -1.542 -2.389 0.596 RESID 144 (G): 6.317 ----- 0.941 1.578 ----- -2.777 RESID 145 (D): -1.490 -0.103 0.712 -0.851 -1.736 -0.644 RESID 146 (S): 10.441 -0.128 -1.399 0.629 -0.353 0.127 RESID 147 (Y): 4.482 0.604 -3.391 -3.387 1.721 -0.787 RESID 148 (P): ----- 0.687 2.552 1.339 -1.381 ----- RESID 149 (F): 3.518 ----- 1.260 0.180 0.226 0.795 RESID 150 (D): 0.944 0.460 0.732 -0.505 3.277 -0.836 RESID 151 (G): 2.010 ----- -2.606 -0.299 ----- 0.508 RESID 152 (P): ----- -0.112 1.862 0.708 -0.787 ----- RESID 153 (G): 6.321 ----- 0.549 -0.835 ----- 3.332 RESID 154 (N): -1.996 -0.137 -0.091 2.073 -1.381 0.670 RESID 155 (T): 5.837 1.469 3.867 -0.882 2.363 1.059 RESID 156 (L): 0.863 0.195 0.111 -0.800 1.018 0.268 RESID 157 (A): -1.542 0.586 0.774 -0.117 1.694 0.024 RESID 158 (H): -5.250 -0.196 -2.522 2.375 -0.378 0.788 RESID 159 (A): -8.146 0.665 -0.585 0.950 2.162 -1.885 RESID 160 (F): 1.210 -0.329 0.386 0.619 -0.431 0.267 RESID 161 (A): 1.190 -0.563 -0.947 1.312 -3.095 -0.532 RESID 162 (P): ----- -1.376 -2.524 1.253 0.766 ----- RESID 163 (G): -2.540 ----- -1.759 -0.556 ----- -1.869 RESID 165 (G): -5.818 ----- 2.307 -1.167 ----- 1.130 RESID 166 (L): ----- -0.031 -0.798 0.680 -0.551 ----- RESID 167 (G): -0.035 ----- 0.050 2.367 ----- 0.414 RESID 168 (G): 14.107 ----- -2.449 1.147 ----- -0.385 RESID 169 (D): 1.439 ----- -0.315 2.032 -2.148 0.762 RESID 170 (A): -3.615 0.285 -0.739 0.458 0.937 0.106 RESID 171 (H): 0.126 0.344 -0.917 -2.582 1.036 0.523 RESID 172 (F): 3.095 0.210 0.052 0.260 -0.141 0.572 RESID 173 (D): 0.701 -1.118 0.736 1.148 -0.417 -0.739 RESID 174 (E): 5.211 ----- -0.917 -1.940 0.538 1.086 RESID 175 (D): -0.560 0.133 0.350 0.394 -1.650 0.122 RESID 176 (E): -2.050 ----- -0.976 -2.054 -4.399 -1.066 RESID 177 (R): 2.524 0.179 -0.131 -1.490 -1.785 -0.819 RESID 178 (W): 4.473 -0.376 -0.170 0.748 -0.847 0.113 RESID 179 (T): -0.068 0.334 0.569 -2.394 1.516 0.296 RESID 180 (D): -2.668 -0.981 -2.131 -2.118 -0.696 -0.358 RESID 181 (G): 2.351 ----- -0.947 0.931 ----- -0.071 RESID 182 (S): 0.512 -0.036 -0.384 0.323 0.073 0.560 RESID 183 (S): 2.020 0.085 -0.547 1.181 2.003 0.220 RESID 184 (L): 3.083 -0.115 -0.527 0.018 -1.286 0.094 RESID 185 (G): 2.132 ----- -1.762 0.380 ----- 0.518 RESID 186 (I): 1.236 -0.250 -0.602 -0.647 0.539 0.617 RESID 187 (N): 0.356 -0.587 -0.951 2.216 0.408 0.267 RESID 188 (F): 2.345 0.233 -1.797 -0.349 -0.119 0.912 RESID 189 (L): -0.590 -0.172 1.511 0.631 -0.808 0.665 RESID 190 (Y): ----- 0.276 -0.077 0.267 1.694 ----- RESID 191 (A): -1.695 0.334 1.838 0.724 0.622 -0.993 RESID 192 (A): 0.118 0.074 -0.864 -0.240 -1.931 0.953 RESID 193 (T): 2.231 -0.234 ----- 1.101 -0.894 0.746 RESID 194 (H): -0.977 0.265 -0.711 1.639 -1.851 0.426 RESID 195 (A): -1.180 0.261 ----- 1.063 0.182 0.322 RESID 196 (L): -3.201 0.172 -1.277 -1.245 -1.298 -0.053 RESID 197 (G): 3.081 ----- 3.392 0.796 ----- -0.452 RESID 198 (H): 2.758 0.510 1.571 -0.131 -1.845 0.003 RESID 199 (S): 3.356 -0.091 -1.617 -2.530 0.639 0.144 RESID 200 (L): -2.992 ----- 0.352 0.429 1.864 0.277 RESID 201 (G): 1.722 ----- -1.109 -1.371 ----- 0.167 RESID 202 (M): -0.539 0.201 0.433 -1.698 -0.505 1.076 RESID 203 (G): 2.113 ----- 1.036 -0.272 ----- 0.050 RESID 204 (H): -2.467 0.891 0.358 -1.507 -0.382 -0.288 RESID 205 (S): -0.515 0.089 -1.059 -2.510 0.283 -1.013 RESID 206 (S): 2.544 -0.819 -0.522 5.161 0.118 -0.379 RESID 207 (D): 3.710 0.297 -0.674 -2.203 -0.740 0.588 RESID 208 (P): ----- 0.199 1.827 -0.722 -0.509 ----- RESID 209 (N): 2.463 -0.069 0.452 1.927 0.607 0.649 RESID 210 (A): 2.632 -0.475 1.249 1.801 -1.075 0.919 RESID 211 (V): 7.523 0.477 3.162 0.274 -0.984 2.776 RESID 212 (M): -1.955 ----- 2.462 -0.688 -6.039 0.103 RESID 213 (Y): 7.074 1.347 3.060 0.367 0.442 0.661 RESID 214 (P): ----- -0.985 0.950 2.050 0.855 ----- RESID 215 (T): -10.284 0.190 0.204 -1.355 2.433 -0.950 RESID 216 (Y): -0.757 -0.208 0.739 0.563 1.846 0.471 RESID 217 (G): 0.588 ----- 1.078 0.356 ----- -0.787 RESID 218 (N): 1.624 -0.213 0.481 0.404 -1.482 -0.290 RESID 219 (G): 0.941 ----- -0.069 0.264 ----- 0.155 RESID 220 (D): 0.946 ----- ----- ----- ----- -0.173 RESID 221 (P): ----- ----- 0.308 -5.474 -1.166 ----- RESID 222 (Q): -2.278 0.033 -0.138 -0.821 0.178 -0.303 RESID 223 (N): 2.919 0.067 -1.571 -0.516 -0.786 -0.218 RESID 224 (F): -0.699 0.094 -0.331 0.092 0.506 -0.784 RESID 225 (K): -1.838 0.516 0.535 0.262 0.281 -0.006 RESID 226 (L): -1.420 0.061 1.219 0.962 -1.345 0.025 RESID 227 (S): 5.725 0.286 0.780 -0.383 1.209 1.889 RESID 228 (Q): 3.282 0.800 ----- ----- ----- -0.773 RESID 229 (D): 5.981 0.058 0.569 0.503 2.639 -0.293 RESID 230 (D): -0.240 -0.037 -0.352 0.870 2.224 0.018 RESID 231 (I): 0.148 0.025 -0.111 0.458 0.589 0.211 RESID 232 (K): -0.924 0.111 1.547 -0.192 0.131 0.131 RESID 233 (G): -1.686 ----- 0.224 0.861 ----- 0.405 RESID 234 (I): 2.802 ----- 0.353 -1.782 -0.840 1.036 RESID 235 (Q): 4.043 0.229 1.667 -1.303 -1.254 -0.109 RESID 236 (K): 4.362 -0.180 0.150 0.485 0.101 0.178 RESID 237 (L): -1.156 -0.267 0.640 1.296 1.098 -0.347 RESID 238 (Y): -5.231 0.163 0.136 -0.501 1.285 -1.055 RESID 239 (G): 4.524 ----- -1.475 -1.263 ----- 0.611 RESID 240 (K): -7.522 0.194 2.153 -1.075 1.008 -0.518 RESID 241 (R): 1.079 -0.497 1.547 1.894 -1.775 -0.773 RESID 246 (K): ----- -0.274 0.089 0.570 0.179 ----- DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 217 Average Difference: -0.746 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 249 Average Difference: -0.013 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 230 Average Difference: 0.104 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 235 Average Difference: -0.040 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 211 Average Difference: 0.022 +/- 1.353 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 218 Average Difference: -0.083 +/- 0.696 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.058 0.249 RESID 2 (Q): C 176.492 176.492 175.150 1.342 RESID 2 (Q): CA 56.749 56.749 56.111 0.638 RESID 2 (Q): CB 28.654 28.654 28.481 0.173 RESID 3 (E): N 121.668 121.668 118.638 3.030 RESID 3 (E): HA 3.789 3.789 4.290 -0.501 RESID 3 (E): C 176.278 176.278 177.898 -1.620 RESID 3 (E): CA 57.059 57.059 56.677 0.382 RESID 3 (E): CB 29.691 29.691 29.718 -0.027 RESID 3 (E): H 8.331 8.331 8.558 -0.227 RESID 4 (A): N 124.493 124.493 123.661 0.832 RESID 4 (A): HA 4.510 4.510 4.210 0.300 RESID 4 (A): C 178.428 178.428 179.709 -1.281 RESID 4 (A): CA 54.677 54.677 54.757 -0.080 RESID 4 (A): CB 18.709 18.709 18.261 0.449 RESID 4 (A): H 8.131 8.131 8.459 -0.328 RESID 5 (G): N 108.204 108.204 107.513 0.691 RESID 5 (G): C 174.858 174.858 175.430 -0.572 RESID 5 (G): CA 47.661 47.661 45.868 1.793 RESID 5 (G): H 8.279 8.279 8.617 -0.338 RESID 6 (G): N 108.820 108.820 109.312 -0.492 RESID 6 (G): C 174.189 174.189 174.179 0.010 RESID 6 (G): CA 44.413 44.413 44.301 0.112 RESID 6 (G): H 8.246 8.246 7.942 0.304 RESID 7 (M): N 119.938 119.938 119.183 0.755 RESID 7 (M): HA 4.659 4.659 4.780 -0.121 RESID 7 (M): C 176.191 176.191 175.433 0.758 RESID 7 (M): CA 54.799 54.799 55.728 -0.929 RESID 7 (M): CB 33.046 33.046 33.671 -0.625 RESID 7 (M): H 8.005 8.005 7.833 0.172 RESID 8 (S): N 118.919 118.919 115.365 3.554 RESID 8 (S): HA 4.239 4.239 4.717 -0.478 RESID 8 (S): C 174.949 174.949 175.531 -0.582 RESID 8 (S): CA 58.160 58.160 57.429 0.731 RESID 8 (S): CB 65.440 65.440 64.934 0.506 RESID 8 (S): H 8.731 8.731 8.296 0.435 RESID 9 (E): N 122.442 122.442 121.371 1.071 RESID 9 (E): HA 4.321 4.321 4.186 0.135 RESID 9 (E): C 178.604 178.604 178.458 0.146 RESID 9 (E): CA 59.467 59.467 59.348 0.119 RESID 9 (E): CB 29.176 29.176 29.320 -0.144 RESID 9 (E): H 8.901 8.901 8.985 -0.084 RESID 10 (L): N 120.568 120.568 119.589 0.979 RESID 10 (L): C 179.307 179.307 179.153 0.154 RESID 10 (L): CA 57.480 57.480 58.516 -1.036 RESID 10 (L): CB 41.575 41.575 41.963 -0.388 RESID 10 (L): H 8.020 8.020 7.946 0.074 RESID 11 (Q): N 119.930 119.930 118.709 1.221 RESID 11 (Q): HA 4.134 4.134 4.115 0.019 RESID 11 (Q): C 178.330 178.330 178.750 -0.420 RESID 11 (Q): CA 58.818 58.818 58.451 0.367 RESID 11 (Q): CB 27.864 27.864 28.513 -0.649 RESID 11 (Q): H 7.811 7.811 7.629 0.182 RESID 12 (W): N 121.031 121.031 121.258 -0.227 RESID 12 (W): HA 4.414 4.414 4.471 -0.057 RESID 12 (W): C 178.874 178.874 178.091 0.783 RESID 12 (W): CA 60.507 60.507 60.505 0.002 RESID 12 (W): CB 29.387 29.387 30.127 -0.740 RESID 12 (W): H 8.205 8.205 8.276 -0.071 RESID 13 (E): N 121.877 121.877 118.867 3.010 RESID 13 (E): C 179.425 179.425 179.345 0.080 RESID 13 (E): CA 60.037 60.037 59.521 0.516 RESID 13 (E): CB 28.922 28.922 29.418 -0.496 RESID 13 (E): H 8.434 8.434 8.345 0.089 RESID 14 (Q): N 120.449 120.449 119.229 1.220 RESID 14 (Q): HA 4.238 4.238 3.954 0.284 RESID 14 (Q): C 179.210 179.210 178.248 0.962 RESID 14 (Q): CA 58.882 58.882 58.577 0.305 RESID 14 (Q): CB 27.750 27.750 28.468 -0.718 RESID 14 (Q): H 8.124 8.124 8.371 -0.247 RESID 15 (A): N 123.114 123.114 121.011 2.103 RESID 15 (A): HA 4.390 4.390 4.092 0.298 RESID 15 (A): C 179.352 179.352 179.645 -0.293 RESID 15 (A): CA 54.965 54.965 55.292 -0.327 RESID 15 (A): CB 18.663 18.663 18.008 0.655 RESID 15 (A): H 8.344 8.344 7.663 0.681 RESID 16 (Q): N 117.718 117.718 117.277 0.441 RESID 16 (Q): HA 3.782 3.782 3.936 -0.154 RESID 16 (Q): C 177.719 177.719 178.224 -0.505 RESID 16 (Q): CA 60.281 60.281 58.991 1.290 RESID 16 (Q): CB 28.536 28.536 28.567 -0.031 RESID 16 (Q): H 8.500 8.500 7.458 1.042 RESID 17 (D): N 120.040 120.040 120.245 -0.205 RESID 17 (D): HA 4.536 4.536 4.300 0.236 RESID 17 (D): C 177.630 177.630 178.439 -0.809 RESID 17 (D): CA 57.805 57.805 57.710 0.095 RESID 17 (D): CB 41.864 41.864 40.728 1.136 RESID 17 (D): H 7.871 7.871 7.760 0.111 RESID 18 (Y): N 122.465 122.465 118.527 3.938 RESID 18 (Y): HA 4.190 4.190 4.100 0.090 RESID 18 (Y): C 178.439 178.439 178.080 0.359 RESID 18 (Y): CA 61.846 61.846 61.390 0.456 RESID 18 (Y): CB 39.940 39.940 38.346 1.593 RESID 18 (Y): H 8.244 8.244 7.831 0.413 RESID 19 (L): N 117.635 117.635 116.050 1.585 RESID 19 (L): HA 4.132 4.132 4.571 -0.439 RESID 19 (L): C 180.940 180.940 178.514 2.426 RESID 19 (L): CA 57.505 57.505 57.688 -0.183 RESID 19 (L): CB 40.598 40.598 41.413 -0.815 RESID 19 (L): H 8.713 8.713 7.605 1.108 RESID 20 (K): N 124.594 124.594 118.826 5.768 RESID 20 (K): HA 4.084 4.084 4.342 -0.258 RESID 20 (K): C 178.387 178.387 178.966 -0.579 RESID 20 (K): CA 59.805 59.805 58.548 1.257 RESID 20 (K): CB 32.456 32.456 32.718 -0.262 RESID 20 (K): H 8.815 8.815 8.467 0.348 RESID 21 (R): N 117.535 117.535 118.759 -1.224 RESID 21 (R): HA 3.719 3.719 4.078 -0.359 RESID 21 (R): C 178.498 178.498 178.101 0.397 RESID 21 (R): CA 59.244 59.244 58.330 0.914 RESID 21 (R): CB 29.441 29.441 28.934 0.507 RESID 21 (R): H 7.810 7.810 7.799 0.011 RESID 22 (F): N 112.113 112.113 119.156 -7.043 RESID 22 (F): HA 4.911 4.911 4.040 0.871 RESID 22 (F): C 174.875 174.875 176.730 -1.855 RESID 22 (F): CA 57.475 57.475 60.781 -3.306 RESID 22 (F): CB 39.169 39.169 38.759 0.410 RESID 22 (F): H 8.010 8.010 7.561 0.449 RESID 23 (Y): N 116.187 116.187 117.911 -1.724 RESID 23 (Y): C 173.455 173.455 176.007 -2.552 RESID 23 (Y): CA 58.427 58.427 58.173 0.254 RESID 23 (Y): CB 39.529 39.529 36.420 3.109 RESID 23 (Y): H 7.680 7.680 7.724 -0.044 RESID 24 (L): N 115.570 115.570 117.393 -1.823 RESID 24 (L): HA 4.150 4.150 3.867 0.283 RESID 24 (L): C 176.661 176.661 176.065 0.596 RESID 24 (L): CA 56.152 56.152 57.264 -1.112 RESID 24 (L): CB 36.863 36.863 40.798 -3.935 RESID 24 (L): H 7.238 7.238 7.723 -0.485 RESID 25 (Y): N 119.901 119.901 119.808 0.093 RESID 25 (Y): HA 4.359 4.359 4.643 -0.284 RESID 25 (Y): C 173.784 173.784 173.516 0.268 RESID 25 (Y): CA 58.247 58.247 57.353 0.894 RESID 25 (Y): CB 39.079 39.079 39.977 -0.899 RESID 25 (Y): H 7.845 7.845 8.266 -0.421 RESID 26 (D): N 129.338 129.338 126.776 2.562 RESID 26 (D): HA 4.451 4.451 4.961 -0.510 RESID 26 (D): C 175.282 175.282 176.022 -0.740 RESID 26 (D): CA 52.433 52.433 53.440 -1.007 RESID 26 (D): CB 41.249 41.249 41.778 -0.529 RESID 26 (D): H 8.108 8.108 8.685 -0.577 RESID 27 (S): C 175.204 175.204 175.877 -0.673 RESID 27 (S): CA 59.424 59.424 60.563 -1.139 RESID 27 (S): CB 63.535 63.535 63.418 0.117 RESID 28 (E): N 122.058 122.058 120.061 1.997 RESID 28 (E): HA 4.325 4.325 4.171 0.154 RESID 28 (E): C 177.073 177.073 177.404 -0.331 RESID 28 (E): CA 57.212 57.212 58.270 -1.058 RESID 28 (E): CB 29.570 29.570 28.507 1.063 RESID 28 (E): H 8.255 8.255 8.611 -0.356 RESID 29 (T): N 114.161 114.161 115.548 -1.387 RESID 29 (T): HA 4.260 4.260 4.133 0.127 RESID 29 (T): C 174.591 174.591 174.833 -0.242 RESID 29 (T): CA 61.976 61.976 63.409 -1.433 RESID 29 (T): CB 69.385 69.385 68.800 0.585 RESID 29 (T): H 7.498 7.498 7.420 0.078 RESID 30 (K): HA 4.218 4.218 4.030 0.188 RESID 30 (K): H 8.218 8.218 7.458 0.760 RESID 31 (N): HA 4.424 4.424 4.444 -0.020 RESID 31 (N): CB 39.133 39.133 38.817 0.316 RESID 32 (A): N 126.484 126.484 122.662 3.822 RESID 32 (A): HA 4.296 4.296 4.132 0.164 RESID 32 (A): C 178.012 178.012 178.593 -0.581 RESID 32 (A): CA 53.760 53.760 54.436 -0.676 RESID 32 (A): CB 18.770 18.770 18.985 -0.215 RESID 32 (A): H 8.411 8.411 8.546 -0.135 RESID 33 (N): N 116.885 116.885 115.334 1.551 RESID 33 (N): HA 4.698 4.698 4.575 0.123 RESID 33 (N): C 176.240 176.240 177.410 -1.170 RESID 33 (N): CA 54.187 54.187 55.992 -1.805 RESID 33 (N): CB 38.585 38.585 38.352 0.233 RESID 33 (N): H 8.309 8.309 8.574 -0.265 RESID 34 (S): N 116.836 116.836 115.165 1.671 RESID 34 (S): HA 4.544 4.544 4.384 0.160 RESID 34 (S): C 175.253 175.253 175.971 -0.718 RESID 34 (S): CA 59.583 59.583 60.384 -0.801 RESID 34 (S): CB 63.919 63.919 63.390 0.529 RESID 34 (S): H 8.115 8.115 7.501 0.614 RESID 35 (L): N 125.355 125.355 123.932 1.423 RESID 35 (L): HA 3.576 3.576 4.063 -0.487 RESID 35 (L): C 177.973 177.973 177.822 0.151 RESID 35 (L): CA 58.497 58.497 58.291 0.206 RESID 35 (L): CB 40.692 40.692 41.580 -0.888 RESID 35 (L): H 8.312 8.312 7.351 0.961 RESID 36 (E): N 119.201 119.201 118.828 0.373 RESID 36 (E): HA 3.914 3.914 3.944 -0.030 RESID 36 (E): C 178.141 178.141 178.914 -0.773 RESID 36 (E): CA 59.659 59.659 59.491 0.168 RESID 36 (E): CB 29.313 29.313 29.051 0.262 RESID 36 (E): H 8.225 8.225 7.680 0.545 RESID 37 (A): N 120.746 120.746 122.366 -1.620 RESID 37 (A): HA 4.079 4.079 4.018 0.061 RESID 37 (A): C 181.485 181.485 179.843 1.642 RESID 37 (A): CA 55.459 55.459 54.966 0.493 RESID 37 (A): CB 18.167 18.167 18.198 -0.031 RESID 37 (A): H 7.917 7.917 7.785 0.132 RESID 38 (K): N 119.326 119.326 118.148 1.178 RESID 38 (K): HA 4.331 4.331 4.190 0.141 RESID 38 (K): C 177.946 177.946 178.844 -0.898 RESID 38 (K): CA 57.704 57.704 58.965 -1.261 RESID 38 (K): CB 31.800 31.800 32.050 -0.250 RESID 38 (K): H 8.216 8.216 7.888 0.328 RESID 39 (L): N 122.736 122.736 119.702 3.034 RESID 39 (L): HA 3.941 3.941 4.021 -0.080 RESID 39 (L): C 178.819 178.819 179.162 -0.343 RESID 39 (L): CA 58.081 58.081 57.585 0.496 RESID 39 (L): CB 40.628 40.628 41.308 -0.680 RESID 39 (L): H 8.666 8.666 7.706 0.960 RESID 40 (K): N 118.411 118.411 120.434 -2.023 RESID 40 (K): HA 4.638 4.638 3.940 0.698 RESID 40 (K): C 179.329 179.329 178.970 0.359 RESID 40 (K): CA 60.133 60.133 60.271 -0.138 RESID 40 (K): CB 31.785 31.785 32.435 -0.650 RESID 40 (K): H 8.227 8.227 7.943 0.284 RESID 41 (E): N 121.329 121.329 118.395 2.934 RESID 41 (E): HA 4.093 4.093 4.115 -0.022 RESID 41 (E): C 178.989 178.989 179.121 -0.132 RESID 41 (E): CA 59.760 59.760 58.950 0.810 RESID 41 (E): CB 29.836 29.836 29.261 0.575 RESID 41 (E): H 7.718 7.718 7.912 -0.194 RESID 42 (M): N 123.817 123.817 121.419 2.398 RESID 42 (M): HA 4.107 4.107 4.319 -0.212 RESID 42 (M): C 177.719 177.719 178.196 -0.477 RESID 42 (M): CA 59.912 59.912 58.889 1.023 RESID 42 (M): CB 30.506 30.506 32.837 -2.330 RESID 42 (M): H 7.657 7.657 8.198 -0.541 RESID 43 (Q): N 119.998 119.998 118.643 1.355 RESID 43 (Q): HA 3.805 3.805 3.864 -0.059 RESID 43 (Q): C 177.604 177.604 178.792 -1.188 RESID 43 (Q): CA 59.965 59.965 59.779 0.186 RESID 43 (Q): CB 26.555 26.555 28.447 -1.892 RESID 43 (Q): H 8.910 8.910 8.603 0.307 RESID 44 (K): N 119.165 119.165 119.116 0.049 RESID 44 (K): HA 4.055 4.055 4.228 -0.173 RESID 44 (K): C 179.991 179.991 178.825 1.166 RESID 44 (K): CA 59.561 59.561 58.324 1.237 RESID 44 (K): CB 32.298 32.298 32.260 0.039 RESID 44 (K): H 8.507 8.507 7.782 0.725 RESID 45 (F): N 123.602 123.602 120.848 2.754 RESID 45 (F): HA 3.901 3.901 4.296 -0.395 RESID 45 (F): C 177.606 177.606 176.542 1.064 RESID 45 (F): CA 63.034 63.034 60.681 2.353 RESID 45 (F): CB 39.866 39.866 39.276 0.590 RESID 45 (F): H 8.445 8.445 7.825 0.620 RESID 46 (F): N 112.715 112.715 115.491 -2.776 RESID 46 (F): HA 4.597 4.597 4.424 0.173 RESID 46 (F): C 175.285 175.285 177.251 -1.966 RESID 46 (F): CA 60.675 60.675 59.123 1.552 RESID 46 (F): CB 39.459 39.459 39.996 -0.537 RESID 46 (F): H 8.272 8.272 8.218 0.054 RESID 47 (G): N 110.438 110.438 106.654 3.784 RESID 47 (G): C 174.935 174.935 174.415 0.520 RESID 47 (G): CA 47.011 47.011 45.147 1.865 RESID 47 (G): H 7.926 7.926 8.067 -0.141 RESID 48 (L): N 121.830 121.830 119.384 2.446 RESID 48 (L): HA 4.924 4.924 4.688 0.236 RESID 48 (L): C 174.009 174.009 176.054 -2.045 RESID 48 (L): CA 51.835 51.835 53.929 -2.094 RESID 48 (L): CB 41.463 41.463 40.854 0.609 RESID 48 (L): H 8.762 8.762 7.619 1.143 RESID 49 (P): HA 4.238 4.238 4.361 -0.123 RESID 49 (P): C 176.874 176.874 176.855 0.019 RESID 49 (P): CA 63.518 63.518 63.936 -0.418 RESID 49 (P): CB 31.079 31.079 31.895 -0.816 RESID 50 (I): N 126.859 126.859 116.883 9.976 RESID 50 (I): HA 4.101 4.101 3.959 0.142 RESID 50 (I): C 176.540 176.540 174.796 1.744 RESID 50 (I): CA 60.956 60.956 62.107 -1.151 RESID 50 (I): CB 36.393 36.393 37.062 -0.669 RESID 50 (I): H 8.548 8.548 7.942 0.606 RESID 51 (T): N 116.443 116.443 117.614 -1.171 RESID 51 (T): HA 4.584 4.584 4.512 0.072 RESID 51 (T): C 176.672 176.672 174.908 1.764 RESID 51 (T): CA 60.979 60.979 60.187 0.792 RESID 51 (T): CB 71.505 71.505 70.729 0.776 RESID 51 (T): H 8.001 8.001 7.954 0.047 RESID 52 (G): N 112.719 112.719 109.627 3.092 RESID 52 (G): C 170.609 170.609 173.680 -3.071 RESID 52 (G): CA 46.746 46.746 45.474 1.272 RESID 52 (G): H 9.499 9.499 8.699 0.800 RESID 53 (M): N 116.621 116.621 116.440 0.181 RESID 53 (M): HA 4.023 4.023 4.886 -0.863 RESID 53 (M): C 174.695 174.695 173.836 0.859 RESID 53 (M): CA 53.460 53.460 54.078 -0.618 RESID 53 (M): CB 35.408 35.408 35.875 -0.467 RESID 53 (M): H 7.993 7.993 7.196 0.797 RESID 54 (L): N 122.679 122.679 119.437 3.242 RESID 54 (L): HA 3.751 3.751 4.658 -0.907 RESID 54 (L): C 174.784 174.784 175.220 -0.436 RESID 54 (L): CA 55.301 55.301 55.235 0.066 RESID 54 (L): CB 42.010 42.010 44.648 -2.638 RESID 54 (L): H 7.940 7.940 8.323 -0.383 RESID 55 (N): N 115.797 115.797 116.260 -0.463 RESID 55 (N): HA 4.749 4.749 4.713 0.036 RESID 55 (N): C 175.459 175.459 174.540 0.919 RESID 55 (N): CA 51.843 51.843 53.609 -1.766 RESID 55 (N): CB 40.357 40.357 38.699 1.658 RESID 55 (N): H 6.543 6.543 8.429 -1.886 RESID 56 (S): N 121.507 121.507 115.923 5.584 RESID 56 (S): HA 4.638 4.638 4.633 0.005 RESID 56 (S): C 175.727 175.727 176.048 -0.321 RESID 56 (S): CA 57.932 57.932 58.968 -1.036 RESID 56 (S): CB 63.786 63.786 64.025 -0.239 RESID 56 (S): H 8.213 8.213 8.053 0.160 RESID 57 (R): N 122.951 122.951 121.199 1.752 RESID 57 (R): HA 4.201 4.201 4.364 -0.163 RESID 57 (R): C 178.560 178.560 178.266 0.294 RESID 57 (R): CA 58.432 58.432 58.355 0.076 RESID 57 (R): CB 29.105 29.105 29.913 -0.808 RESID 57 (R): H 7.895 7.895 8.539 -0.644 RESID 58 (V): N 118.778 118.778 120.064 -1.286 RESID 58 (V): HA 3.331 3.331 3.580 -0.249 RESID 58 (V): C 177.370 177.370 177.864 -0.494 RESID 58 (V): CA 66.382 66.382 66.016 0.366 RESID 58 (V): CB 32.209 32.209 31.359 0.850 RESID 58 (V): H 7.583 7.583 7.884 -0.301 RESID 59 (I): N 119.159 119.159 117.484 1.675 RESID 59 (I): HA 3.413 3.413 3.716 -0.303 RESID 59 (I): C 177.067 177.067 177.732 -0.665 RESID 59 (I): CA 63.633 63.633 63.099 0.534 RESID 59 (I): CB 36.696 36.696 36.637 0.059 RESID 59 (I): H 7.323 7.323 7.959 -0.636 RESID 60 (E): N 119.367 119.367 119.405 -0.038 RESID 60 (E): HA 3.738 3.738 4.017 -0.279 RESID 60 (E): C 179.978 179.978 179.303 0.675 RESID 60 (E): CA 59.258 59.258 59.606 -0.348 RESID 60 (E): CB 29.388 29.388 29.407 -0.019 RESID 60 (E): H 7.879 7.879 7.526 0.353 RESID 61 (I): N 118.816 118.816 117.705 1.111 RESID 61 (I): HA 3.439 3.439 3.809 -0.370 RESID 61 (I): C 179.033 179.033 176.982 2.051 RESID 61 (I): CA 64.838 64.838 63.918 0.920 RESID 61 (I): CB 36.899 36.899 37.862 -0.963 RESID 61 (I): H 7.246 7.246 7.347 -0.101 RESID 62 (M): N 119.986 119.986 116.132 3.854 RESID 62 (M): HA 3.444 3.444 4.093 -0.649 RESID 62 (M): C 176.185 176.185 178.855 -2.670 RESID 62 (M): CA 59.014 59.014 57.274 1.740 RESID 62 (M): CB 31.250 31.250 31.403 -0.153 RESID 62 (M): H 7.835 7.835 7.246 0.589 RESID 63 (Q): N 116.163 116.163 117.089 -0.926 RESID 63 (Q): HA 4.278 4.278 4.095 0.183 RESID 63 (Q): C 176.727 176.727 176.331 0.396 RESID 63 (Q): CA 56.138 56.138 56.936 -0.798 RESID 63 (Q): CB 29.066 29.066 28.516 0.550 RESID 63 (Q): H 7.454 7.454 7.668 -0.214 RESID 64 (K): N 121.430 121.430 121.032 0.398 RESID 64 (K): HA 4.543 4.543 4.561 -0.018 RESID 64 (K): C 174.724 174.724 174.174 0.550 RESID 64 (K): CA 55.517 55.517 53.605 1.912 RESID 64 (K): CB 31.597 31.597 32.586 -0.989 RESID 64 (K): H 7.483 7.483 7.205 0.278 RESID 65 (P): HA 2.436 2.436 4.360 -1.924 RESID 65 (P): C 176.158 176.158 175.782 0.376 RESID 65 (P): CA 62.888 62.888 63.138 -0.250 RESID 65 (P): CB 31.833 31.833 32.326 -0.493 RESID 66 (R): N 112.697 112.697 118.146 -5.449 RESID 66 (R): HA 4.408 4.408 4.717 -0.309 RESID 66 (R): C 174.478 174.478 175.108 -0.630 RESID 66 (R): CA 54.636 54.636 53.486 1.150 RESID 66 (R): CB 34.673 34.673 31.911 2.762 RESID 66 (R): H 8.146 8.146 8.292 -0.146 RESID 67 (C): N 121.740 121.740 119.071 2.669 RESID 67 (C): HA 4.440 4.440 4.465 -0.025 RESID 67 (C): C 175.659 175.659 176.273 -0.614 RESID 67 (C): CA 59.195 59.195 58.714 0.481 RESID 67 (C): CB 30.206 30.206 27.974 2.232 RESID 67 (C): H 7.757 7.757 8.667 -0.910 RESID 68 (G): N 116.217 116.217 112.123 4.094 RESID 68 (G): C 172.210 172.210 173.843 -1.633 RESID 68 (G): CA 46.559 46.559 45.377 1.182 RESID 68 (G): H 9.704 9.704 9.151 0.553 RESID 69 (V): N 126.372 126.372 121.494 4.878 RESID 69 (V): HA 3.831 3.831 4.372 -0.541 RESID 69 (V): C 173.538 173.538 174.433 -0.895 RESID 69 (V): CA 61.368 61.368 59.190 2.178 RESID 69 (V): CB 32.523 32.523 33.609 -1.086 RESID 69 (V): H 9.113 9.113 7.662 1.451 RESID 70 (P): HA 4.950 4.950 4.613 0.337 RESID 70 (P): C 175.019 175.019 175.729 -0.710 RESID 70 (P): CA 63.348 63.348 62.082 1.266 RESID 70 (P): CB 32.358 32.358 32.798 -0.440 RESID 71 (D): N 118.986 118.986 117.753 1.233 RESID 71 (D): HA 4.433 4.433 4.372 0.061 RESID 71 (D): C 175.166 175.166 175.584 -0.418 RESID 71 (D): CA 55.368 55.368 55.760 -0.392 RESID 71 (D): CB 39.864 39.864 40.699 -0.835 RESID 71 (D): H 8.054 8.054 8.127 -0.073 RESID 72 (V): N 112.953 112.953 113.749 -0.796 RESID 72 (V): HA 4.296 4.296 4.567 -0.271 RESID 72 (V): C 174.330 174.330 174.268 0.062 RESID 72 (V): CA 59.645 59.645 60.882 -1.237 RESID 72 (V): CB 33.872 33.872 33.845 0.027 RESID 72 (V): H 6.430 6.430 7.093 -0.663 RESID 73 (A): N 125.869 125.869 129.946 -4.077 RESID 73 (A): HA 4.305 4.305 4.740 -0.435 RESID 73 (A): C 177.382 177.382 176.579 0.803 RESID 73 (A): CA 52.049 52.049 51.670 0.379 RESID 73 (A): CB 19.951 19.951 21.627 -1.676 RESID 73 (A): H 8.177 8.177 8.341 -0.164 RESID 74 (E): N 120.724 120.724 119.235 1.489 RESID 74 (E): HA 4.103 4.103 4.453 -0.350 RESID 74 (E): C 176.246 176.246 175.065 1.181 RESID 74 (E): CA 56.792 56.792 56.844 -0.052 RESID 74 (E): CB 29.785 29.785 31.153 -1.368 RESID 74 (E): H 8.381 8.381 8.484 -0.103 RESID 75 (Y): N 121.473 121.473 122.098 -0.625 RESID 75 (Y): HA 4.445 4.445 4.359 0.086 RESID 75 (Y): C 175.633 175.633 175.661 -0.028 RESID 75 (Y): CA 58.327 58.327 58.572 -0.245 RESID 75 (Y): CB 38.413 38.413 39.808 -1.395 RESID 75 (Y): H 8.065 8.065 8.327 -0.262 RESID 76 (S): N 117.860 117.860 114.640 3.220 RESID 76 (S): HA 3.886 3.886 4.572 -0.686 RESID 76 (S): C 173.859 173.859 173.668 0.191 RESID 76 (S): CA 58.250 58.250 57.547 0.703 RESID 76 (S): CB 64.117 64.117 64.882 -0.765 RESID 76 (S): H 7.748 7.748 8.813 -1.065 RESID 77 (L): N 123.789 123.789 119.291 4.498 RESID 77 (L): HA 4.146 4.146 4.081 0.065 RESID 77 (L): C 176.451 176.451 175.338 1.113 RESID 77 (L): CA 55.464 55.464 55.547 -0.083 RESID 77 (L): CB 41.957 41.957 41.903 0.054 RESID 77 (L): H 7.979 7.979 8.656 -0.677 RESID 78 (F): N 119.275 119.275 115.950 3.325 RESID 78 (F): HA 4.876 4.876 4.290 0.586 RESID 78 (F): C 173.844 173.844 173.928 -0.084 RESID 78 (F): CA 55.372 55.372 57.670 -2.298 RESID 78 (F): CB 39.164 39.164 37.955 1.209 RESID 78 (F): H 7.827 7.827 7.957 -0.130 RESID 79 (P): HA 4.356 4.356 4.390 -0.034 RESID 79 (P): C 176.433 176.433 176.266 0.167 RESID 79 (P): CA 63.850 63.850 62.310 1.540 RESID 79 (P): CB 31.692 31.692 32.317 -0.625 RESID 80 (N): N 118.057 118.057 122.754 -4.697 RESID 80 (N): HA 4.647 4.647 4.454 0.193 RESID 80 (N): C 174.305 174.305 174.458 -0.153 RESID 80 (N): CA 52.860 52.860 54.114 -1.254 RESID 80 (N): CB 39.583 39.583 38.223 1.360 RESID 80 (N): H 8.068 8.068 8.539 -0.471 RESID 81 (S): HA 4.565 4.565 4.256 0.309 RESID 81 (S): CA 56.800 56.800 58.809 -2.009 RESID 81 (S): CB 63.128 63.128 61.996 1.132 RESID 82 (P): HA 4.461 4.461 4.234 0.227 RESID 82 (P): C 174.589 174.589 176.347 -1.758 RESID 82 (P): CA 63.646 63.646 64.551 -0.905 RESID 82 (P): CB 31.254 31.254 31.980 -0.726 RESID 83 (K): N 114.578 114.578 119.717 -5.139 RESID 83 (K): HA 4.153 4.153 4.183 -0.030 RESID 83 (K): C 175.308 175.308 177.109 -1.801 RESID 83 (K): CA 54.407 54.407 56.179 -1.772 RESID 83 (K): CB 34.418 34.418 32.805 1.613 RESID 83 (K): H 7.356 7.356 7.581 -0.225 RESID 84 (W): N 122.455 122.455 121.123 1.332 RESID 84 (W): HA 4.020 4.020 4.570 -0.550 RESID 84 (W): C 177.636 177.636 177.139 0.497 RESID 84 (W): CA 57.471 57.471 58.917 -1.446 RESID 84 (W): CB 30.318 30.318 29.126 1.192 RESID 84 (W): H 8.050 8.050 8.388 -0.338 RESID 85 (T): N 113.501 113.501 113.984 -0.483 RESID 85 (T): HA 4.573 4.573 4.478 0.095 RESID 85 (T): C 174.757 174.757 175.400 -0.643 RESID 85 (T): CA 62.130 62.130 61.237 0.893 RESID 85 (T): CB 69.107 69.107 69.795 -0.688 RESID 85 (T): H 8.861 8.861 8.486 0.375 RESID 86 (S): N 117.270 117.270 118.960 -1.690 RESID 86 (S): HA 4.741 4.741 4.583 0.158 RESID 86 (S): C 173.457 173.457 175.250 -1.793 RESID 86 (S): CA 56.739 56.739 58.659 -1.920 RESID 86 (S): CB 64.717 64.717 64.469 0.248 RESID 86 (S): H 7.743 7.743 8.323 -0.580 RESID 87 (K): N 120.329 120.329 119.635 0.694 RESID 87 (K): HA 4.229 4.229 4.364 -0.135 RESID 87 (K): CA 57.592 57.592 57.354 0.238 RESID 87 (K): CB 32.123 32.123 32.898 -0.774 RESID 87 (K): H 8.285 8.285 8.459 -0.174 RESID 88 (V): N 117.531 117.531 117.611 -0.080 RESID 88 (V): HA 4.655 4.655 4.775 -0.120 RESID 88 (V): C 174.868 174.868 174.022 0.846 RESID 88 (V): CA 60.095 60.095 60.351 -0.256 RESID 88 (V): CB 33.695 33.695 35.048 -1.353 RESID 88 (V): H 7.428 7.428 7.356 0.072 RESID 89 (V): N 131.452 131.452 125.483 5.969 RESID 89 (V): HA 4.159 4.159 4.186 -0.027 RESID 89 (V): C 175.758 175.758 174.619 1.139 RESID 89 (V): CA 60.721 60.721 60.378 0.343 RESID 89 (V): CB 34.173 34.173 33.723 0.450 RESID 89 (V): H 8.603 8.603 8.747 -0.144 RESID 90 (T): N 118.206 118.206 116.400 1.806 RESID 90 (T): HA 5.649 5.649 5.430 0.219 RESID 90 (T): C 174.579 174.579 173.390 1.189 RESID 90 (T): CA 58.959 58.959 59.178 -0.219 RESID 90 (T): CB 72.288 72.288 72.079 0.209 RESID 90 (T): H 9.021 9.021 8.197 0.824 RESID 91 (Y): N 118.117 118.117 115.368 2.749 RESID 91 (Y): HA 5.698 5.698 5.503 0.195 RESID 91 (Y): C 171.233 171.233 172.665 -1.432 RESID 91 (Y): CA 55.432 55.432 55.951 -0.519 RESID 91 (Y): CB 42.260 42.260 40.965 1.295 RESID 91 (Y): H 8.555 8.555 8.011 0.544 RESID 92 (R): N 120.252 120.252 119.904 0.348 RESID 92 (R): HA 4.697 4.697 4.559 0.138 RESID 92 (R): C 173.932 173.932 174.537 -0.605 RESID 92 (R): CA 54.841 54.841 54.736 0.105 RESID 92 (R): CB 34.686 34.686 34.750 -0.064 RESID 92 (R): H 8.520 8.520 8.879 -0.359 RESID 93 (I): N 128.305 128.305 127.311 0.994 RESID 93 (I): HA 4.632 4.632 4.350 0.282 RESID 93 (I): C 175.468 175.468 176.440 -0.972 RESID 93 (I): CA 61.228 61.228 60.631 0.597 RESID 93 (I): CB 37.225 37.225 37.221 0.004 RESID 93 (I): H 8.886 8.886 8.744 0.142 RESID 94 (V): N 126.647 126.647 128.767 -2.120 RESID 94 (V): HA 3.996 3.996 4.099 -0.103 RESID 94 (V): C 175.670 175.670 176.165 -0.495 RESID 94 (V): CA 63.414 63.414 64.664 -1.250 RESID 94 (V): CB 33.019 33.019 32.588 0.431 RESID 94 (V): H 9.517 9.517 8.438 1.079 RESID 95 (S): N 113.398 113.398 112.467 0.931 RESID 95 (S): HA 4.701 4.701 4.699 0.002 RESID 95 (S): C 170.684 170.684 172.523 -1.839 RESID 95 (S): CA 56.945 56.945 57.360 -0.415 RESID 95 (S): CB 65.276 65.276 64.628 0.648 RESID 95 (S): H 7.463 7.463 7.677 -0.214 RESID 96 (Y): N 116.512 116.512 118.096 -1.584 RESID 96 (Y): HA 4.264 4.264 4.887 -0.623 RESID 96 (Y): C 174.856 174.856 173.649 1.207 RESID 96 (Y): CA 58.637 58.637 56.250 2.387 RESID 96 (Y): CB 41.163 41.163 40.115 1.048 RESID 96 (Y): H 8.240 8.240 8.162 0.078 RESID 97 (T): CA 57.798 57.798 60.462 -2.664 RESID 97 (T): CB 67.420 67.420 69.827 -2.407 RESID 98 (R): N 128.156 128.156 127.900 0.256 RESID 98 (R): HA 4.325 4.325 4.009 0.316 RESID 98 (R): C 177.625 177.625 177.145 0.480 RESID 98 (R): CA 57.214 57.214 58.164 -0.950 RESID 98 (R): CB 29.480 29.480 29.486 -0.006 RESID 98 (R): H 8.914 8.914 8.845 0.069 RESID 99 (D): N 120.592 120.592 119.434 1.158 RESID 99 (D): HA 4.381 4.381 4.451 -0.070 RESID 99 (D): C 175.679 175.679 176.428 -0.749 RESID 99 (D): CA 56.436 56.436 56.755 -0.319 RESID 99 (D): CB 42.370 42.370 41.870 0.500 RESID 99 (D): H 8.708 8.708 7.551 1.157 RESID 100 (L): N 116.829 116.829 117.120 -0.291 RESID 100 (L): HA 4.956 4.956 4.657 0.299 RESID 100 (L): C 173.335 173.335 173.822 -0.487 RESID 100 (L): CA 51.037 51.037 52.022 -0.985 RESID 100 (L): CB 46.267 46.267 43.781 2.486 RESID 100 (L): H 6.916 6.916 7.659 -0.743 RESID 102 (H): HA 4.175 4.175 4.154 0.021 RESID 102 (H): C 177.649 177.649 177.550 0.099 RESID 102 (H): CA 58.673 58.673 59.192 -0.519 RESID 102 (H): CB 28.434 28.434 29.990 -1.556 RESID 103 (I): N 115.170 115.170 118.462 -3.292 RESID 103 (I): HA 4.173 4.173 3.824 0.349 RESID 103 (I): C 177.214 177.214 177.291 -0.077 RESID 103 (I): CA 63.165 63.165 64.104 -0.939 RESID 103 (I): CB 37.765 37.765 37.954 -0.189 RESID 103 (I): H 8.234 8.234 8.171 0.063 RESID 104 (T): N 119.374 119.374 117.310 2.064 RESID 104 (T): HA 4.045 4.045 4.042 0.003 RESID 104 (T): C 175.612 175.612 176.768 -1.156 RESID 104 (T): CA 66.568 66.568 66.802 -0.234 RESID 104 (T): CB 68.077 68.077 68.591 -0.514 RESID 104 (T): H 6.947 6.947 7.748 -0.801 RESID 105 (V): N 123.263 123.263 120.755 2.508 RESID 105 (V): HA 3.438 3.438 3.229 0.209 RESID 105 (V): C 177.322 177.322 177.463 -0.141 RESID 105 (V): CA 67.947 67.947 65.308 2.639 RESID 105 (V): CB 31.269 31.269 30.541 0.728 RESID 105 (V): H 7.407 7.407 8.206 -0.799 RESID 106 (D): N 119.972 119.972 120.134 -0.162 RESID 106 (D): HA 4.322 4.322 4.405 -0.083 RESID 106 (D): C 179.747 179.747 178.260 1.487 RESID 106 (D): CA 58.235 58.235 57.464 0.771 RESID 106 (D): CB 40.362 40.362 40.842 -0.480 RESID 106 (D): H 8.627 8.627 8.050 0.577 RESID 107 (R): N 121.033 121.033 118.416 2.617 RESID 107 (R): HA 4.178 4.178 4.112 0.066 RESID 107 (R): C 179.485 179.485 178.575 0.910 RESID 107 (R): CA 59.580 59.580 58.961 0.619 RESID 107 (R): CB 30.208 30.208 29.749 0.459 RESID 107 (R): H 8.356 8.356 7.829 0.527 RESID 108 (L): N 121.463 121.463 121.235 0.228 RESID 108 (L): HA 4.305 4.305 4.170 0.135 RESID 108 (L): C 178.852 178.852 178.899 -0.047 RESID 108 (L): CA 57.882 57.882 57.503 0.379 RESID 108 (L): CB 41.315 41.315 41.460 -0.145 RESID 108 (L): H 8.790 8.790 7.861 0.929 RESID 109 (V): N 120.233 120.233 116.089 4.144 RESID 109 (V): HA 3.400 3.400 3.631 -0.231 RESID 109 (V): C 177.019 177.019 177.655 -0.636 RESID 109 (V): CA 68.046 68.046 66.908 1.138 RESID 109 (V): CB 31.189 31.189 31.156 0.033 RESID 109 (V): H 8.787 8.787 8.169 0.618 RESID 110 (S): N 112.862 112.862 116.282 -3.420 RESID 110 (S): HA 4.300 4.300 4.094 0.206 RESID 110 (S): C 176.770 176.770 176.874 -0.104 RESID 110 (S): CA 61.744 61.744 61.798 -0.054 RESID 110 (S): CB 62.742 62.742 62.885 -0.143 RESID 110 (S): H 7.605 7.605 7.880 -0.275 RESID 111 (K): N 122.319 122.319 122.225 0.094 RESID 111 (K): HA 4.061 4.061 4.124 -0.063 RESID 111 (K): C 178.309 178.309 178.065 0.244 RESID 111 (K): CA 59.814 59.814 59.205 0.609 RESID 111 (K): CB 32.509 32.509 32.590 -0.081 RESID 111 (K): H 8.156 8.156 7.939 0.217 RESID 112 (A): N 124.147 124.147 120.303 3.844 RESID 112 (A): HA 4.099 4.099 4.462 -0.363 RESID 112 (A): C 179.445 179.445 179.012 0.433 RESID 112 (A): CA 55.226 55.226 54.278 0.948 RESID 112 (A): CB 19.974 19.974 19.456 0.518 RESID 112 (A): H 8.278 8.278 7.425 0.853 RESID 113 (L): N 116.195 116.195 120.542 -4.347 RESID 113 (L): HA 3.751 3.751 4.159 -0.408 RESID 113 (L): C 179.537 179.537 178.106 1.431 RESID 113 (L): CA 57.744 57.744 58.207 -0.463 RESID 113 (L): CB 40.555 40.555 41.982 -1.427 RESID 113 (L): H 8.021 8.021 8.637 -0.616 RESID 114 (N): N 116.570 116.570 117.991 -1.421 RESID 114 (N): HA 4.546 4.546 4.535 0.011 RESID 114 (N): C 177.136 177.136 177.656 -0.520 RESID 114 (N): CA 55.764 55.764 56.506 -0.742 RESID 114 (N): CB 38.623 38.623 38.408 0.215 RESID 114 (N): H 8.212 8.212 8.326 -0.114 RESID 115 (M): N 122.055 122.055 119.322 2.733 RESID 115 (M): HA 4.010 4.010 4.094 -0.084 RESID 115 (M): C 177.681 177.681 178.170 -0.489 RESID 115 (M): CA 59.445 59.445 59.011 0.434 RESID 115 (M): CB 31.616 31.616 32.410 -0.794 RESID 115 (M): H 7.937 7.937 7.404 0.533 RESID 116 (W): N 117.115 117.115 118.960 -1.845 RESID 116 (W): HA 4.518 4.518 4.280 0.238 RESID 116 (W): C 179.054 179.054 179.166 -0.112 RESID 116 (W): CA 59.511 59.511 59.268 0.243 RESID 116 (W): CB 30.873 30.873 29.612 1.261 RESID 116 (W): H 6.783 6.783 7.567 -0.784 RESID 117 (G): N 104.511 104.511 106.230 -1.719 RESID 117 (G): C 175.035 175.035 175.178 -0.143 RESID 117 (G): CA 46.997 46.997 46.120 0.877 RESID 117 (G): H 9.302 9.302 8.163 1.139 RESID 118 (K): N 118.580 118.580 120.065 -1.485 RESID 118 (K): HA 4.207 4.207 3.956 0.251 RESID 118 (K): C 177.235 177.235 177.290 -0.055 RESID 118 (K): CA 57.891 57.891 58.328 -0.438 RESID 118 (K): CB 31.905 31.905 31.929 -0.024 RESID 118 (K): H 7.940 7.940 7.728 0.212 RESID 119 (E): N 113.749 113.749 118.051 -4.302 RESID 119 (E): HA 4.838 4.838 4.346 0.492 RESID 119 (E): C 178.024 178.024 175.033 2.991 RESID 119 (E): CA 55.275 55.275 55.566 -0.291 RESID 119 (E): CB 30.686 30.686 29.883 0.803 RESID 119 (E): H 7.763 7.763 7.507 0.256 RESID 120 (I): N 111.144 111.144 112.148 -1.004 RESID 120 (I): HA 5.371 5.371 4.651 0.720 RESID 120 (I): C 174.033 174.033 174.125 -0.092 RESID 120 (I): CA 58.454 58.454 57.368 1.085 RESID 120 (I): CB 41.929 41.929 39.986 1.943 RESID 120 (I): H 7.518 7.518 7.461 0.057 RESID 121 (P): HA 4.662 4.662 4.426 0.236 RESID 121 (P): C 174.784 174.784 176.090 -1.306 RESID 121 (P): CA 62.015 62.015 63.271 -1.256 RESID 121 (P): CB 29.385 29.385 30.487 -1.102 RESID 122 (L): N 121.531 121.531 118.879 2.652 RESID 122 (L): HA 4.339 4.339 4.454 -0.115 RESID 122 (L): C 173.977 173.977 176.465 -2.488 RESID 122 (L): CA 54.558 54.558 54.226 0.332 RESID 122 (L): CB 45.399 45.399 43.170 2.229 RESID 122 (L): H 6.847 6.847 7.072 -0.225 RESID 123 (H): N 121.054 121.054 118.591 2.463 RESID 123 (H): HA 4.607 4.607 4.714 -0.107 RESID 123 (H): C 172.820 172.820 173.672 -0.852 RESID 123 (H): CA 54.509 54.509 54.967 -0.458 RESID 123 (H): CB 33.110 33.110 32.346 0.764 RESID 123 (H): H 7.760 7.760 8.489 -0.729 RESID 124 (F): N 120.465 120.465 123.961 -3.496 RESID 124 (F): HA 5.834 5.834 5.277 0.557 RESID 124 (F): C 175.677 175.677 175.585 0.092 RESID 124 (F): CA 56.292 56.292 55.472 0.820 RESID 124 (F): CB 41.822 41.822 41.443 0.379 RESID 124 (F): H 8.306 8.306 8.733 -0.427 RESID 125 (R): N 124.008 124.008 123.031 0.977 RESID 125 (R): HA 4.711 4.711 4.773 -0.062 RESID 125 (R): C 172.901 172.901 175.105 -2.204 RESID 125 (R): CA 54.274 54.274 54.806 -0.532 RESID 125 (R): CB 33.822 33.822 34.487 -0.665 RESID 125 (R): H 8.426 8.426 9.113 -0.687 RESID 126 (K): N 130.004 130.004 123.729 6.275 RESID 126 (K): HA 3.383 3.383 4.138 -0.755 RESID 126 (K): C 176.126 176.126 175.596 0.530 RESID 126 (K): CA 56.181 56.181 55.824 0.357 RESID 126 (K): CB 33.027 33.027 33.740 -0.713 RESID 126 (K): H 8.481 8.481 8.567 -0.086 RESID 127 (V): N 125.288 125.288 119.447 5.841 RESID 127 (V): HA 4.505 4.505 4.134 0.371 RESID 127 (V): C 175.565 175.565 175.124 0.441 RESID 127 (V): CA 59.949 59.949 61.697 -1.748 RESID 127 (V): CB 34.362 34.362 32.052 2.310 RESID 127 (V): H 8.721 8.721 8.154 0.567 RESID 128 (V): N 117.467 117.467 120.934 -3.467 RESID 128 (V): HA 4.329 4.329 4.007 0.322 RESID 128 (V): C 174.622 174.622 174.776 -0.154 RESID 128 (V): CA 62.118 62.118 61.754 0.364 RESID 128 (V): CB 32.510 32.510 31.836 0.674 RESID 128 (V): H 8.406 8.406 8.074 0.332 RESID 129 (W): N 119.986 119.986 121.110 -1.124 RESID 129 (W): HA 4.716 4.716 4.840 -0.124 RESID 129 (W): C 174.536 174.536 176.456 -1.920 RESID 129 (W): CA 55.917 55.917 56.901 -0.984 RESID 129 (W): CB 32.014 32.014 29.545 2.469 RESID 129 (W): H 7.435 7.435 7.276 0.159 RESID 130 (G): N 109.900 109.900 112.776 -2.876 RESID 130 (G): C 173.187 173.187 173.861 -0.674 RESID 130 (G): CA 44.480 44.480 44.211 0.269 RESID 130 (G): H 8.006 8.006 8.239 -0.233 RESID 131 (T): N 116.142 116.142 112.404 3.738 RESID 131 (T): HA 4.162 4.162 4.497 -0.335 RESID 131 (T): C 172.766 172.766 173.755 -0.989 RESID 131 (T): CA 63.212 63.212 61.456 1.756 RESID 131 (T): CB 69.308 69.308 70.217 -0.909 RESID 131 (T): H 8.233 8.233 8.226 0.007 RESID 132 (A): N 129.807 129.807 123.928 5.879 RESID 132 (A): HA 4.516 4.516 4.585 -0.069 RESID 132 (A): C 175.358 175.358 176.454 -1.096 RESID 132 (A): CA 49.366 49.366 50.736 -1.370 RESID 132 (A): CB 22.798 22.798 20.958 1.840 RESID 132 (A): H 7.962 7.962 8.513 -0.551 RESID 133 (D): N 122.896 122.896 119.866 3.030 RESID 133 (D): HA 4.421 4.421 4.677 -0.256 RESID 133 (D): C 177.314 177.314 176.705 0.609 RESID 133 (D): CA 57.919 57.919 56.550 1.369 RESID 133 (D): CB 40.471 40.471 42.023 -1.552 RESID 133 (D): H 8.251 8.251 8.156 0.095 RESID 134 (I): N 125.472 125.472 120.521 4.951 RESID 134 (I): HA 4.143 4.143 4.447 -0.304 RESID 134 (I): C 174.201 174.201 174.717 -0.516 RESID 134 (I): CA 61.271 61.271 61.357 -0.086 RESID 134 (I): CB 38.710 38.710 39.045 -0.335 RESID 134 (I): H 8.802 8.802 7.817 0.985 RESID 135 (M): N 127.265 127.265 126.907 0.358 RESID 135 (M): HA 5.192 5.192 5.388 -0.196 RESID 135 (M): C 176.206 176.206 175.699 0.507 RESID 135 (M): CA 53.626 53.626 52.395 1.231 RESID 135 (M): CB 32.639 32.639 34.141 -1.502 RESID 135 (M): H 7.418 7.418 8.442 -1.024 RESID 136 (I): N 125.440 125.440 124.030 1.410 RESID 136 (I): HA 5.589 5.589 4.828 0.761 RESID 136 (I): C 175.190 175.190 175.802 -0.612 RESID 136 (I): CA 60.108 60.108 58.959 1.149 RESID 136 (I): CB 40.940 40.940 36.436 4.504 RESID 136 (I): H 9.124 9.124 8.731 0.393 RESID 137 (G): N 112.211 112.211 113.854 -1.643 RESID 137 (G): C 170.855 170.855 171.758 -0.903 RESID 137 (G): CA 45.405 45.405 43.921 1.484 RESID 137 (G): H 8.594 8.594 7.887 0.707 RESID 138 (F): N 119.463 119.463 118.871 0.592 RESID 138 (F): HA 5.496 5.496 5.081 0.415 RESID 138 (F): C 175.186 175.186 176.012 -0.826 RESID 138 (F): CA 55.995 55.995 57.016 -1.021 RESID 138 (F): CB 41.442 41.442 41.470 -0.028 RESID 138 (F): H 7.857 7.857 8.554 -0.697 RESID 139 (A): N 123.914 123.914 124.904 -0.990 RESID 139 (A): HA 4.731 4.731 4.608 0.123 RESID 139 (A): C 174.613 174.613 175.361 -0.748 RESID 139 (A): CA 51.035 51.035 52.587 -1.552 RESID 139 (A): CB 22.472 22.472 20.942 1.530 RESID 139 (A): H 8.955 8.955 8.399 0.556 RESID 140 (R): N 118.339 118.339 120.242 -1.903 RESID 140 (R): HA 5.106 5.106 4.831 0.275 RESID 140 (R): C 176.201 176.201 178.258 -2.057 RESID 140 (R): CA 54.166 54.166 54.849 -0.683 RESID 140 (R): CB 33.469 33.469 32.658 0.811 RESID 140 (R): H 8.546 8.546 8.497 0.049 RESID 141 (G): N 108.916 108.916 108.918 -0.002 RESID 141 (G): C 175.595 175.595 175.047 0.548 RESID 141 (G): CA 46.290 46.290 47.250 -0.960 RESID 141 (G): H 8.989 8.989 9.249 -0.260 RESID 142 (A): N 121.448 121.448 121.734 -0.286 RESID 142 (A): HA 4.408 4.408 4.422 -0.014 RESID 142 (A): C 177.027 177.027 177.796 -0.769 RESID 142 (A): CA 53.277 53.277 52.274 1.003 RESID 142 (A): CB 17.964 17.964 18.057 -0.093 RESID 142 (A): H 8.642 8.642 8.221 0.421 RESID 143 (H): N 120.356 120.356 115.674 4.682 RESID 143 (H): HA 5.157 5.157 4.431 0.726 RESID 143 (H): C 174.303 174.303 176.342 -2.039 RESID 143 (H): CA 55.453 55.453 56.548 -1.095 RESID 143 (H): CB 27.791 27.791 30.090 -2.299 RESID 143 (H): H 8.990 8.990 8.167 0.823 RESID 144 (G): N 112.517 112.517 107.514 5.003 RESID 144 (G): C 173.758 173.758 172.795 0.963 RESID 144 (G): CA 46.095 46.095 44.562 1.533 RESID 144 (G): H 5.175 5.175 7.395 -2.220 RESID 145 (D): N 117.762 117.762 118.546 -0.784 RESID 145 (D): HA 4.698 4.698 4.617 0.081 RESID 145 (D): C 175.851 175.851 174.864 0.987 RESID 145 (D): CA 51.959 51.959 52.639 -0.680 RESID 145 (D): CB 41.799 41.799 42.433 -0.634 RESID 145 (D): H 7.096 7.096 7.446 -0.350 RESID 146 (S): N 125.540 125.540 114.909 10.631 RESID 146 (S): HA 4.204 4.204 4.144 0.060 RESID 146 (S): C 172.319 172.319 173.429 -1.110 RESID 146 (S): CA 58.862 58.862 58.436 0.426 RESID 146 (S): CB 62.933 62.933 63.087 -0.154 RESID 146 (S): H 8.261 8.261 8.040 0.221 RESID 147 (Y): N 120.757 120.757 115.286 5.471 RESID 147 (Y): HA 4.822 4.822 4.224 0.598 RESID 147 (Y): C 170.372 170.372 173.602 -3.230 RESID 147 (Y): CA 53.268 53.268 57.297 -4.029 RESID 147 (Y): CB 38.296 38.296 36.678 1.618 RESID 147 (Y): H 7.450 7.450 8.244 -0.794 RESID 148 (P): HA 4.872 4.872 4.323 0.549 RESID 148 (P): C 179.009 179.009 177.048 1.961 RESID 148 (P): CA 63.375 63.375 62.162 1.213 RESID 148 (P): CB 30.909 30.909 32.135 -1.226 RESID 149 (F): N 120.514 120.514 118.769 1.745 RESID 149 (F): C 176.813 176.813 175.974 0.839 RESID 149 (F): CA 58.453 58.453 59.684 -1.231 RESID 149 (F): CB 38.573 38.573 38.496 0.077 RESID 149 (F): H 8.024 8.024 7.669 0.355 RESID 150 (D): N 115.555 115.555 116.219 -0.664 RESID 150 (D): HA 4.839 4.839 4.339 0.500 RESID 150 (D): C 177.007 177.007 176.154 0.853 RESID 150 (D): CA 53.871 53.871 55.148 -1.277 RESID 150 (D): CB 41.936 41.936 39.427 2.509 RESID 150 (D): H 7.511 7.511 7.846 -0.336 RESID 151 (G): N 110.650 110.650 110.008 0.642 RESID 151 (G): C 170.281 170.281 172.511 -2.230 RESID 151 (G): CA 44.398 44.398 44.788 -0.390 RESID 151 (G): H 9.080 9.080 8.488 0.592 RESID 152 (P): HA 4.056 4.056 4.176 -0.120 RESID 152 (P): C 178.300 178.300 176.648 1.652 RESID 152 (P): CA 63.850 63.850 63.233 0.618 RESID 152 (P): CB 31.260 31.260 31.956 -0.696 RESID 153 (G): N 118.783 118.783 112.973 5.810 RESID 153 (G): C 174.098 174.098 172.827 1.271 RESID 153 (G): CA 43.606 43.606 44.363 -0.757 RESID 153 (G): H 11.431 11.431 8.122 3.309 RESID 154 (N): N 120.679 120.679 120.045 0.634 RESID 154 (N): HA 4.244 4.244 4.357 -0.113 RESID 154 (N): C 174.636 174.636 174.990 -0.354 RESID 154 (N): CA 56.668 56.668 54.125 2.543 RESID 154 (N): CB 36.971 36.971 38.556 -1.585 RESID 154 (N): H 9.247 9.247 8.352 0.895 RESID 155 (T): N 118.252 118.252 110.949 7.303 RESID 155 (T): HA 5.577 5.577 3.992 1.585 RESID 155 (T): C 176.596 176.596 172.691 3.905 RESID 155 (T): CA 61.731 61.731 62.677 -0.946 RESID 155 (T): CB 71.325 71.325 68.746 2.579 RESID 155 (T): H 9.501 9.501 8.284 1.217 RESID 156 (L): N 122.598 122.598 124.490 -1.892 RESID 156 (L): HA 4.871 4.871 4.642 0.229 RESID 156 (L): C 175.655 175.655 175.138 0.517 RESID 156 (L): CA 55.538 55.538 55.233 0.305 RESID 156 (L): CB 44.511 44.511 44.911 -0.400 RESID 156 (L): H 8.492 8.492 8.383 0.109 RESID 157 (A): N 115.389 115.389 116.627 -1.238 RESID 157 (A): HA 5.035 5.035 4.464 0.571 RESID 157 (A): C 175.739 175.739 174.872 0.867 RESID 157 (A): CA 50.939 50.939 51.519 -0.580 RESID 157 (A): CB 22.454 22.454 20.994 1.460 RESID 157 (A): H 7.567 7.567 7.830 -0.263 RESID 158 (H): N 111.900 111.900 118.219 -6.319 RESID 158 (H): HA 4.605 4.605 4.865 -0.260 RESID 158 (H): C 170.186 170.186 172.317 -2.131 RESID 158 (H): CA 56.075 56.075 53.936 2.139 RESID 158 (H): CB 30.186 30.186 31.019 -0.833 RESID 158 (H): H 8.757 8.757 7.753 1.004 RESID 159 (A): N 118.286 118.286 126.966 -8.680 RESID 159 (A): HA 4.654 4.654 3.966 0.688 RESID 159 (A): C 174.036 174.036 174.846 -0.810 RESID 159 (A): CA 51.133 51.133 50.449 0.684 RESID 159 (A): CB 24.037 24.037 21.777 2.260 RESID 159 (A): H 6.110 6.110 8.069 -1.959 RESID 160 (F): N 117.937 117.937 119.309 -1.372 RESID 160 (F): HA 4.503 4.503 4.873 -0.370 RESID 160 (F): C 174.455 174.455 174.390 0.065 RESID 160 (F): CA 56.813 56.813 55.592 1.221 RESID 160 (F): CB 42.194 42.194 42.303 -0.110 RESID 160 (F): H 7.912 7.912 7.695 0.217 RESID 161 (A): N 123.531 123.531 121.892 1.639 RESID 161 (A): HA 4.491 4.491 4.516 -0.025 RESID 161 (A): C 175.503 175.503 175.599 -0.096 RESID 161 (A): CA 50.633 50.633 48.993 1.640 RESID 161 (A): CB 16.556 16.556 19.270 -2.714 RESID 161 (A): H 8.107 8.107 8.718 -0.611 RESID 162 (P): HA 2.910 2.910 4.124 -1.214 RESID 162 (P): C 173.465 173.465 175.842 -2.377 RESID 162 (P): CA 64.257 64.257 62.399 1.858 RESID 162 (P): CB 31.242 31.242 29.584 1.657 RESID 163 (G): N 107.206 107.206 109.967 -2.761 RESID 163 (G): C 172.092 172.092 173.690 -1.598 RESID 163 (G): CA 43.993 43.993 43.865 0.128 RESID 163 (G): H 5.997 5.997 7.365 -1.368 RESID 165 (G): N 103.110 103.110 108.658 -5.548 RESID 165 (G): C 177.158 177.158 174.695 2.463 RESID 165 (G): CA 44.243 44.243 45.218 -0.975 RESID 165 (G): H 9.145 9.145 7.982 1.163 RESID 166 (L): HA 4.179 4.179 4.258 -0.079 RESID 166 (L): C 176.437 176.437 177.353 -0.916 RESID 166 (L): CA 56.200 56.200 55.985 0.215 RESID 166 (L): CB 41.834 41.834 42.348 -0.514 RESID 167 (G): N 103.318 103.318 103.064 0.254 RESID 167 (G): C 174.803 174.803 175.008 -0.205 RESID 167 (G): CA 47.233 47.233 44.703 2.530 RESID 167 (G): H 7.768 7.768 7.493 0.275 RESID 168 (G): N 121.051 121.051 107.600 13.451 RESID 168 (G): C 172.122 172.122 173.454 -1.332 RESID 168 (G): CA 46.602 46.602 45.089 1.513 RESID 168 (G): H 7.698 7.698 8.287 -0.589 RESID 169 (D): N 123.641 123.641 120.131 3.510 RESID 169 (D): C 173.942 173.942 173.810 0.132 RESID 169 (D): CA 55.842 55.842 53.040 2.802 RESID 169 (D): CB 39.870 39.870 43.003 -3.133 RESID 169 (D): H 8.595 8.595 7.677 0.918 RESID 170 (A): N 119.366 119.366 120.762 -1.396 RESID 170 (A): HA 4.730 4.730 4.417 0.313 RESID 170 (A): C 174.593 174.593 175.214 -0.621 RESID 170 (A): CA 51.124 51.124 50.782 0.342 RESID 170 (A): CB 22.335 22.335 21.099 1.236 RESID 170 (A): H 8.324 8.324 8.362 -0.038 RESID 171 (H): N 120.239 120.239 121.052 -0.813 RESID 171 (H): HA 5.748 5.748 5.144 0.604 RESID 171 (H): C 172.949 172.949 173.825 -0.876 RESID 171 (H): CA 50.724 50.724 53.330 -2.606 RESID 171 (H): CB 34.541 34.541 32.613 1.928 RESID 171 (H): H 8.499 8.499 7.771 0.728 RESID 172 (F): N 121.125 121.125 121.143 -0.018 RESID 172 (F): HA 4.528 4.528 4.549 -0.021 RESID 172 (F): C 173.875 173.875 173.981 -0.106 RESID 172 (F): CA 56.920 56.920 56.721 0.199 RESID 172 (F): CB 41.903 41.903 41.188 0.715 RESID 172 (F): H 8.445 8.445 8.164 0.281 RESID 173 (D): N 124.014 124.014 123.439 0.575 RESID 173 (D): HA 3.914 3.914 4.884 -0.970 RESID 173 (D): C 178.613 178.613 177.811 0.802 RESID 173 (D): CA 54.798 54.798 53.709 1.089 RESID 173 (D): CB 40.743 40.743 41.347 -0.604 RESID 173 (D): H 7.927 7.927 8.656 -0.729 RESID 174 (E): N 132.469 132.469 126.551 5.918 RESID 174 (E): C 176.442 176.442 177.291 -0.849 RESID 174 (E): CA 57.184 57.184 58.943 -1.759 RESID 174 (E): CB 30.285 30.285 29.756 0.529 RESID 174 (E): H 9.528 9.528 8.698 0.830 RESID 175 (D): N 117.394 117.394 117.936 -0.542 RESID 175 (D): HA 4.793 4.793 4.695 0.098 RESID 175 (D): C 176.645 176.645 176.755 -0.110 RESID 175 (D): CA 55.931 55.931 55.444 0.487 RESID 175 (D): CB 40.141 40.141 41.870 -1.729 RESID 175 (D): H 8.768 8.768 8.611 0.157 RESID 176 (E): N 116.493 116.493 118.382 -1.889 RESID 176 (E): C 175.038 175.038 175.844 -0.806 RESID 176 (E): CA 53.665 53.665 55.509 -1.844 RESID 176 (E): CB 26.223 26.223 30.787 -4.564 RESID 176 (E): H 7.159 7.159 8.304 -1.145 RESID 177 (R): N 122.186 122.186 118.064 4.122 RESID 177 (R): HA 4.689 4.689 4.525 0.164 RESID 177 (R): C 174.482 174.482 174.263 0.219 RESID 177 (R): CA 53.687 53.687 54.745 -1.058 RESID 177 (R): CB 29.084 29.084 30.734 -1.650 RESID 177 (R): H 7.560 7.560 8.126 -0.566 RESID 178 (W): N 129.179 129.179 123.972 5.207 RESID 178 (W): HA 5.100 5.100 5.376 -0.276 RESID 178 (W): C 176.298 176.298 176.517 -0.219 RESID 178 (W): CA 56.813 56.813 55.985 0.828 RESID 178 (W): CB 31.197 31.197 32.475 -1.278 RESID 178 (W): H 8.807 8.807 8.634 0.173 RESID 179 (T): N 112.792 112.792 112.661 0.131 RESID 179 (T): HA 4.985 4.985 4.652 0.333 RESID 179 (T): C 172.765 172.765 172.046 0.719 RESID 179 (T): CA 59.106 59.106 61.434 -2.328 RESID 179 (T): CB 71.786 71.786 69.768 2.018 RESID 179 (T): H 8.974 8.974 8.675 0.299 RESID 180 (D): N 122.074 122.074 124.336 -2.262 RESID 180 (D): HA 4.463 4.463 5.366 -0.903 RESID 180 (D): C 176.366 176.366 178.901 -2.535 RESID 180 (D): CA 53.043 53.043 55.638 -2.595 RESID 180 (D): CB 41.728 41.728 42.086 -0.358 RESID 180 (D): H 8.485 8.485 8.643 -0.158 RESID 181 (G): N 110.123 110.123 108.443 1.680 RESID 181 (G): C 174.325 174.325 175.773 -1.448 RESID 181 (G): CA 47.661 47.661 46.897 0.764 RESID 181 (G): H 8.569 8.569 8.411 0.158 RESID 182 (S): N 115.562 115.562 114.331 1.231 RESID 182 (S): HA 4.519 4.519 4.485 0.034 RESID 182 (S): C 173.783 173.783 174.453 -0.670 RESID 182 (S): CA 57.965 57.965 57.856 0.109 RESID 182 (S): CB 64.166 64.166 63.893 0.273 RESID 182 (S): H 8.160 8.160 7.600 0.560 RESID 183 (S): N 117.153 117.153 115.117 2.036 RESID 183 (S): HA 4.275 4.275 4.207 0.068 RESID 183 (S): C 173.333 173.333 174.207 -0.874 RESID 183 (S): CA 59.902 59.902 59.454 0.448 RESID 183 (S): CB 64.941 64.941 62.421 2.520 RESID 183 (S): H 7.796 7.796 8.122 -0.326 RESID 184 (L): N 122.351 122.351 120.061 2.290 RESID 184 (L): HA 4.392 4.392 4.600 -0.208 RESID 184 (L): C 176.250 176.250 176.961 -0.711 RESID 184 (L): CA 55.575 55.575 56.333 -0.758 RESID 184 (L): CB 42.081 42.081 42.593 -0.512 RESID 184 (L): H 8.092 8.092 7.903 0.189 RESID 185 (G): N 108.871 108.871 106.181 2.690 RESID 185 (G): C 172.375 172.375 173.381 -1.006 RESID 185 (G): CA 44.380 44.380 44.230 0.151 RESID 185 (G): H 7.960 7.960 7.516 0.444 RESID 186 (I): N 123.096 123.096 121.130 1.966 RESID 186 (I): HA 3.841 3.841 4.081 -0.240 RESID 186 (I): C 175.350 175.350 175.884 -0.534 RESID 186 (I): CA 58.401 58.401 59.442 -1.041 RESID 186 (I): CB 35.456 35.456 34.836 0.620 RESID 186 (I): H 8.893 8.893 8.302 0.591 RESID 187 (N): N 127.167 127.167 126.860 0.307 RESID 187 (N): HA 4.353 4.353 4.897 -0.544 RESID 187 (N): C 175.849 175.849 176.345 -0.496 RESID 187 (N): CA 55.714 55.714 53.155 2.559 RESID 187 (N): CB 39.130 39.130 38.995 0.135 RESID 187 (N): H 8.580 8.580 8.317 0.263 RESID 188 (F): N 129.985 129.985 127.856 2.129 RESID 188 (F): HA 4.573 4.573 4.364 0.209 RESID 188 (F): C 175.578 175.578 177.313 -1.735 RESID 188 (F): CA 61.728 61.728 61.956 -0.228 RESID 188 (F): CB 39.432 39.432 39.474 -0.042 RESID 188 (F): H 9.361 9.361 8.618 0.743 RESID 189 (L): N 119.113 119.113 120.442 -1.329 RESID 189 (L): HA 3.801 3.801 3.999 -0.198 RESID 189 (L): C 179.601 179.601 178.231 1.370 RESID 189 (L): CA 58.509 58.509 58.094 0.415 RESID 189 (L): CB 39.877 39.877 41.064 -1.187 RESID 189 (L): H 8.562 8.562 8.012 0.549 RESID 190 (Y): HA 3.917 3.917 3.449 0.468 RESID 190 (Y): C 177.621 177.621 177.765 -0.144 RESID 190 (Y): CA 60.808 60.808 60.596 0.212 RESID 190 (Y): CB 39.769 39.769 38.034 1.735 RESID 191 (A): N 120.352 120.352 120.967 -0.615 RESID 191 (A): HA 4.315 4.315 3.976 0.339 RESID 191 (A): C 180.252 180.252 178.809 1.443 RESID 191 (A): CA 55.182 55.182 54.754 0.428 RESID 191 (A): CB 19.142 19.142 18.404 0.738 RESID 191 (A): H 7.993 7.993 8.916 -0.923 RESID 192 (A): N 121.409 121.409 121.082 0.327 RESID 192 (A): HA 4.057 4.057 3.975 0.082 RESID 192 (A): C 178.575 178.575 179.522 -0.947 RESID 192 (A): CA 55.185 55.185 55.387 -0.202 RESID 192 (A): CB 16.198 16.198 18.047 -1.849 RESID 192 (A): H 9.297 9.297 8.168 1.129 RESID 193 (T): N 116.996 116.996 113.647 3.349 RESID 193 (T): HA 3.833 3.833 4.083 -0.250 RESID 193 (T): CA 69.138 69.138 67.221 1.917 RESID 193 (T): CB 67.365 67.365 68.418 -1.053 RESID 193 (T): H 8.226 8.226 7.613 0.613 RESID 194 (H): N 120.296 120.296 122.242 -1.946 RESID 194 (H): HA 4.236 4.236 4.358 -0.122 RESID 194 (H): C 175.962 175.962 176.885 -0.923 RESID 194 (H): CA 59.747 59.747 59.614 0.133 RESID 194 (H): CB 27.919 27.919 29.979 -2.060 RESID 194 (H): H 7.782 7.782 7.474 0.308 RESID 195 (A): N 121.290 121.290 122.252 -0.962 RESID 195 (A): HA 4.156 4.156 4.010 0.146 RESID 195 (A): CA 55.964 55.964 55.131 0.833 RESID 195 (A): CB 18.710 18.710 18.572 0.138 RESID 195 (A): H 8.690 8.690 8.351 0.339 RESID 196 (L): N 114.899 114.899 117.725 -2.826 RESID 196 (L): HA 4.170 4.170 4.043 0.127 RESID 196 (L): C 177.946 177.946 179.445 -1.499 RESID 196 (L): CA 56.228 56.228 57.356 -1.128 RESID 196 (L): CB 39.776 39.776 40.960 -1.184 RESID 196 (L): H 8.715 8.715 8.849 -0.134 RESID 197 (G): N 107.901 107.901 105.103 2.798 RESID 197 (G): C 178.641 178.641 175.687 2.954 RESID 197 (G): CA 47.567 47.567 46.507 1.060 RESID 197 (G): H 7.546 7.546 8.084 -0.538 RESID 198 (H): N 122.017 122.017 119.428 2.589 RESID 198 (H): HA 4.857 4.857 4.480 0.377 RESID 198 (H): C 179.874 179.874 178.286 1.588 RESID 198 (H): CA 58.522 58.522 57.631 0.891 RESID 198 (H): CB 27.546 27.546 29.521 -1.975 RESID 198 (H): H 7.196 7.196 7.536 -0.340 RESID 199 (S): N 118.486 118.486 114.469 4.017 RESID 199 (S): HA 4.490 4.490 4.544 -0.054 RESID 199 (S): C 174.493 174.493 175.843 -1.350 RESID 199 (S): CA 58.173 58.173 60.691 -2.518 RESID 199 (S): CB 63.589 63.589 63.170 0.419 RESID 199 (S): H 7.884 7.884 7.686 0.198 RESID 200 (L): N 114.686 114.686 117.594 -2.908 RESID 200 (L): C 177.720 177.720 177.114 0.606 RESID 200 (L): CA 54.837 54.837 54.578 0.259 RESID 200 (L): CB 42.357 42.357 41.693 0.664 RESID 200 (L): H 7.108 7.108 7.085 0.023 RESID 201 (G): N 108.363 108.363 106.031 2.332 RESID 201 (G): C 174.008 174.008 174.625 -0.617 RESID 201 (G): CA 44.414 44.414 45.395 -0.981 RESID 201 (G): H 8.195 8.195 7.595 0.600 RESID 202 (M): N 119.635 119.635 122.910 -3.275 RESID 202 (M): HA 4.473 4.473 4.212 0.261 RESID 202 (M): C 176.593 176.593 175.381 1.212 RESID 202 (M): CA 54.500 54.500 55.471 -0.971 RESID 202 (M): CB 32.161 32.161 32.618 -0.458 RESID 202 (M): H 8.182 8.182 7.235 0.947 RESID 203 (G): N 109.749 109.749 112.193 -2.444 RESID 203 (G): C 174.042 174.042 173.497 0.545 RESID 203 (G): CA 43.004 43.004 43.680 -0.676 RESID 203 (G): H 8.405 8.405 8.299 0.106 RESID 204 (H): N 115.732 115.732 118.338 -2.606 RESID 204 (H): HA 5.400 5.400 4.370 1.030 RESID 204 (H): C 174.430 174.430 174.699 -0.269 RESID 204 (H): CA 54.814 54.814 56.202 -1.388 RESID 204 (H): CB 29.826 29.826 30.441 -0.615 RESID 204 (H): H 8.364 8.364 8.567 -0.203 RESID 205 (S): N 115.484 115.484 116.587 -1.103 RESID 205 (S): HA 4.766 4.766 4.639 0.127 RESID 205 (S): C 173.611 173.611 174.831 -1.220 RESID 205 (S): CA 54.729 54.729 57.167 -2.438 RESID 205 (S): CB 65.855 65.855 65.328 0.527 RESID 205 (S): H 7.231 7.231 8.613 -1.382 RESID 206 (S): N 119.263 119.263 118.752 0.511 RESID 206 (S): HA 3.701 3.701 4.858 -1.157 RESID 206 (S): C 173.635 173.635 174.189 -0.554 RESID 206 (S): CA 63.846 63.846 58.775 5.071 RESID 206 (S): CB 63.764 63.764 63.950 -0.186 RESID 206 (S): H 8.289 8.289 8.963 -0.674 RESID 207 (D): N 126.646 126.646 123.118 3.528 RESID 207 (D): HA 4.929 4.929 4.631 0.298 RESID 207 (D): C 174.614 174.614 175.565 -0.951 RESID 207 (D): CA 51.272 51.272 53.295 -2.023 RESID 207 (D): CB 41.288 41.288 41.893 -0.605 RESID 207 (D): H 8.541 8.541 7.755 0.786 RESID 208 (P): HA 3.787 3.787 3.726 0.061 RESID 208 (P): C 177.467 177.467 175.663 1.804 RESID 208 (P): CA 62.836 62.836 63.672 -0.836 RESID 208 (P): CB 31.597 31.597 32.224 -0.627 RESID 209 (N): N 116.020 116.020 112.960 3.060 RESID 209 (N): HA 4.641 4.641 4.645 -0.004 RESID 209 (N): C 174.695 174.695 173.599 1.096 RESID 209 (N): CA 53.220 53.220 51.334 1.886 RESID 209 (N): CB 39.110 39.110 38.100 1.010 RESID 209 (N): H 8.350 8.350 7.614 0.736 RESID 210 (A): N 124.892 124.892 121.011 3.881 RESID 210 (A): HA 4.095 4.095 4.458 -0.363 RESID 210 (A): C 179.495 179.495 177.945 1.550 RESID 210 (A): CA 52.054 52.054 50.630 1.424 RESID 210 (A): CB 19.199 19.199 20.828 -1.629 RESID 210 (A): H 8.193 8.193 7.177 1.016 RESID 211 (V): N 130.402 130.402 122.745 7.657 RESID 211 (V): HA 4.263 4.263 3.858 0.405 RESID 211 (V): C 179.408 179.408 176.156 3.252 RESID 211 (V): CA 65.052 65.052 65.204 -0.152 RESID 211 (V): CB 30.983 30.983 32.086 -1.103 RESID 211 (V): H 11.592 11.592 8.868 2.724 RESID 212 (M): N 113.285 113.285 115.627 -2.342 RESID 212 (M): C 176.996 176.996 174.929 2.067 RESID 212 (M): CA 53.614 53.614 53.124 0.490 RESID 212 (M): CB 26.975 26.975 31.757 -4.782 RESID 212 (M): H 7.724 7.724 7.628 0.096 RESID 213 (Y): N 129.919 129.919 124.243 5.676 RESID 213 (Y): HA 5.696 5.696 4.391 1.305 RESID 213 (Y): C 178.411 178.411 175.619 2.792 RESID 213 (Y): CA 57.131 57.131 56.929 0.202 RESID 213 (Y): CB 39.167 39.167 38.571 0.596 RESID 213 (Y): H 7.902 7.902 7.412 0.490 RESID 214 (P): HA 3.475 3.475 4.285 -0.810 RESID 214 (P): C 177.694 177.694 176.210 1.484 RESID 214 (P): CA 66.028 66.028 64.145 1.883 RESID 214 (P): CB 32.823 32.823 31.618 1.205 RESID 215 (T): N 104.450 104.450 109.710 -5.260 RESID 215 (T): HA 4.444 4.444 4.215 0.229 RESID 215 (T): C 173.429 173.429 174.210 -0.781 RESID 215 (T): CA 60.528 60.528 60.450 0.078 RESID 215 (T): CB 69.614 69.614 67.496 2.119 RESID 215 (T): H 6.407 6.407 7.303 -0.896 RESID 216 (Y): N 124.618 124.618 124.355 0.263 RESID 216 (Y): HA 4.232 4.232 4.344 -0.112 RESID 216 (Y): C 175.669 175.669 175.866 -0.197 RESID 216 (Y): CA 58.587 58.587 58.327 0.260 RESID 216 (Y): CB 40.891 40.891 38.369 2.522 RESID 216 (Y): H 8.331 8.331 7.412 0.919 RESID 217 (G): N 116.089 116.089 114.651 1.438 RESID 217 (G): C 173.560 173.560 173.296 0.264 RESID 217 (G): CA 45.318 45.318 44.475 0.843 RESID 217 (G): H 7.695 7.695 8.495 -0.800 RESID 218 (N): N 120.167 120.167 120.112 0.055 RESID 218 (N): HA 4.666 4.666 4.204 0.462 RESID 218 (N): C 175.343 175.343 176.060 -0.717 RESID 218 (N): CA 53.615 53.615 54.265 -0.650 RESID 218 (N): CB 38.546 38.546 38.249 0.297 RESID 218 (N): H 8.237 8.237 8.343 -0.106 RESID 219 (G): N 109.322 109.322 106.865 2.457 RESID 219 (G): C 172.842 172.842 173.622 -0.780 RESID 219 (G): CA 44.718 44.718 44.199 0.519 RESID 219 (G): H 8.027 8.027 7.750 0.277 RESID 220 (D): N 123.006 123.006 120.332 2.674 RESID 220 (D): H 8.273 8.273 8.297 -0.024 RESID 221 (P): C 177.138 177.138 176.586 0.552 RESID 221 (P): CA 57.063 57.063 62.862 -5.799 RESID 221 (P): CB 31.696 31.696 32.831 -1.135 RESID 222 (Q): N 116.718 116.718 118.561 -1.843 RESID 222 (Q): HA 4.336 4.336 4.348 -0.012 RESID 222 (Q): C 176.321 176.321 176.800 -0.479 RESID 222 (Q): CA 57.143 57.143 57.933 -0.790 RESID 222 (Q): CB 29.497 29.497 28.694 0.803 RESID 222 (Q): H 8.240 8.240 8.464 -0.224 RESID 223 (N): N 118.368 118.368 115.315 3.053 RESID 223 (N): HA 4.916 4.916 4.836 0.080 RESID 223 (N): C 173.271 173.271 174.341 -1.070 RESID 223 (N): CA 52.596 52.596 53.070 -0.474 RESID 223 (N): CB 39.215 39.215 39.987 -0.772 RESID 223 (N): H 7.946 7.946 8.217 -0.271 RESID 224 (F): N 118.429 118.429 119.493 -1.064 RESID 224 (F): HA 4.451 4.451 4.267 0.184 RESID 224 (F): C 172.897 172.897 173.562 -0.665 RESID 224 (F): CA 58.409 58.409 58.103 0.306 RESID 224 (F): CB 39.701 39.701 38.732 0.969 RESID 224 (F): H 6.992 6.992 7.933 -0.941 RESID 225 (K): N 121.714 121.714 124.856 -3.142 RESID 225 (K): HA 4.430 4.430 3.760 0.670 RESID 225 (K): C 174.664 174.664 175.119 -0.455 RESID 225 (K): CA 54.312 54.312 53.963 0.349 RESID 225 (K): CB 34.727 34.727 35.711 -0.984 RESID 225 (K): H 7.709 7.709 7.695 0.014 RESID 226 (L): N 119.026 119.026 122.681 -3.655 RESID 226 (L): HA 4.140 4.140 3.868 0.272 RESID 226 (L): C 177.495 177.495 176.151 1.344 RESID 226 (L): CA 55.599 55.599 55.004 0.595 RESID 226 (L): CB 41.281 41.281 42.315 -1.034 RESID 226 (L): H 8.015 8.015 8.027 -0.012 RESID 227 (S): N 120.320 120.320 114.382 5.938 RESID 227 (S): HA 4.600 4.600 4.480 0.120 RESID 227 (S): C 175.492 175.492 174.687 0.805 RESID 227 (S): CA 57.239 57.239 57.977 -0.738 RESID 227 (S): CB 66.278 66.278 64.470 1.808 RESID 227 (S): H 9.654 9.654 7.961 1.693 RESID 228 (Q): N 127.511 127.511 124.465 3.046 RESID 228 (Q): HA 4.694 4.694 3.906 0.788 RESID 228 (Q): H 8.248 8.248 8.953 -0.705 RESID 229 (D): N 124.358 124.358 118.220 6.138 RESID 229 (D): HA 4.374 4.374 4.362 0.012 RESID 229 (D): C 178.793 178.793 178.216 0.577 RESID 229 (D): CA 58.142 58.142 57.020 1.122 RESID 229 (D): CB 43.242 43.242 40.150 3.092 RESID 229 (D): H 8.138 8.138 8.795 -0.657 RESID 230 (D): N 119.694 119.694 119.482 0.212 RESID 230 (D): HA 4.422 4.422 4.467 -0.045 RESID 230 (D): C 177.736 177.736 178.476 -0.740 RESID 230 (D): CA 57.922 57.922 58.302 -0.380 RESID 230 (D): CB 43.236 43.236 41.062 2.174 RESID 230 (D): H 7.393 7.393 8.166 -0.773 RESID 231 (I): N 120.364 120.364 120.024 0.340 RESID 231 (I): HA 3.665 3.665 3.793 -0.128 RESID 231 (I): C 177.631 177.631 177.693 -0.062 RESID 231 (I): CA 65.499 65.499 65.617 -0.118 RESID 231 (I): CB 38.513 38.513 38.007 0.506 RESID 231 (I): H 8.115 8.115 7.970 0.145 RESID 232 (K): N 119.156 119.156 120.146 -0.990 RESID 232 (K): HA 4.114 4.114 4.030 0.084 RESID 232 (K): C 180.574 180.574 179.178 1.396 RESID 232 (K): CA 59.560 59.560 59.648 -0.088 RESID 232 (K): CB 31.797 31.797 31.700 0.097 RESID 232 (K): H 8.607 8.607 8.587 0.020 RESID 233 (G): N 106.425 106.425 107.977 -1.552 RESID 233 (G): C 176.098 176.098 175.675 0.423 RESID 233 (G): CA 47.637 47.637 46.758 0.879 RESID 233 (G): H 8.075 8.075 7.676 0.399 RESID 234 (I): N 125.119 125.119 122.060 3.059 RESID 234 (I): C 178.231 178.231 177.236 0.995 RESID 234 (I): CA 61.593 61.593 63.277 -1.684 RESID 234 (I): CB 37.546 37.546 38.392 -0.847 RESID 234 (I): H 8.539 8.539 7.394 1.145 RESID 235 (Q): N 122.877 122.877 118.893 3.984 RESID 235 (Q): HA 4.357 4.357 4.047 0.310 RESID 235 (Q): C 180.105 180.105 178.452 1.653 RESID 235 (Q): CA 57.887 57.887 59.165 -1.278 RESID 235 (Q): CB 27.537 27.537 28.557 -1.020 RESID 235 (Q): H 8.296 8.296 8.404 -0.108 RESID 236 (K): N 123.678 123.678 118.717 4.961 RESID 236 (K): HA 4.082 4.082 4.307 -0.225 RESID 236 (K): C 178.169 178.169 177.087 1.082 RESID 236 (K): CA 59.376 59.376 58.207 1.169 RESID 236 (K): CB 31.978 31.978 31.887 0.091 RESID 236 (K): H 8.024 8.024 7.630 0.394 RESID 237 (L): N 116.873 116.873 118.468 -1.595 RESID 237 (L): HA 3.987 3.987 4.148 -0.161 RESID 237 (L): C 177.893 177.893 177.982 -0.089 RESID 237 (L): CA 57.439 57.439 56.523 0.916 RESID 237 (L): CB 43.613 43.613 42.608 1.005 RESID 237 (L): H 6.888 6.888 7.520 -0.632 RESID 238 (Y): N 112.237 112.237 117.129 -4.892 RESID 238 (Y): HA 4.651 4.651 4.495 0.156 RESID 238 (Y): C 176.082 176.082 176.263 -0.181 RESID 238 (Y): CA 59.636 59.636 60.044 -0.408 RESID 238 (Y): CB 41.398 41.398 39.542 1.856 RESID 238 (Y): H 7.445 7.445 8.214 -0.769 RESID 239 (G): N 110.906 110.906 106.353 4.553 RESID 239 (G): C 171.269 171.269 172.922 -1.653 RESID 239 (G): CA 43.886 43.886 44.456 -0.570 RESID 239 (G): H 8.443 8.443 8.116 0.327 RESID 240 (K): N 114.281 114.281 122.171 -7.890 RESID 240 (K): HA 4.738 4.738 4.508 0.230 RESID 240 (K): C 177.527 177.527 177.134 0.393 RESID 240 (K): CA 54.958 54.958 55.223 -0.265 RESID 240 (K): CB 34.275 34.275 33.537 0.738 RESID 240 (K): H 7.873 7.873 8.346 -0.473 RESID 241 (R): N 123.758 123.758 126.082 -2.324 RESID 241 (R): HA 3.997 3.997 4.275 -0.278 RESID 241 (R): C 176.026 176.026 175.408 0.618 RESID 241 (R): CA 57.492 57.492 57.589 -0.097 RESID 241 (R): CB 30.371 30.371 30.261 0.110 RESID 241 (R): H 7.742 7.742 8.961 -1.219 RESID 246 (K): HA 4.340 4.340 4.255 0.085 RESID 246 (K): C 175.403 175.403 176.992 -1.589 RESID 246 (K): CA 56.509 56.509 56.651 -0.142 RESID 246 (K): CB 32.858 32.858 32.043 0.815 N HA C CA CB H RESID 3 (E): 3.030 -0.501 -1.620 0.382 -0.027 -0.227 RESID 4 (A): 0.832 0.300 -1.281 -0.080 0.449 -0.328 RESID 5 (G): 0.691 ----- -0.572 1.793 ----- -0.338 RESID 6 (G): -0.492 ----- 0.010 0.112 ----- 0.304 RESID 7 (M): 0.755 -0.121 0.758 -0.929 -0.625 0.172 RESID 8 (S): 3.554 -0.478 -0.582 0.731 0.506 0.435 RESID 9 (E): 1.071 0.135 0.146 0.119 -0.144 -0.084 RESID 10 (L): 0.979 ----- 0.154 -1.036 -0.388 0.074 RESID 11 (Q): 1.221 0.019 -0.420 0.367 -0.649 0.182 RESID 12 (W): -0.227 -0.057 0.783 0.002 -0.740 -0.071 RESID 13 (E): 3.010 ----- 0.080 0.516 -0.496 0.089 RESID 14 (Q): 1.220 0.284 0.962 0.305 -0.718 -0.247 RESID 15 (A): 2.103 0.298 -0.293 -0.327 0.655 0.681 RESID 16 (Q): 0.441 -0.154 -0.505 1.290 -0.031 1.042 RESID 17 (D): -0.205 0.236 -0.809 0.095 1.136 0.111 RESID 18 (Y): 3.938 0.090 0.359 0.456 1.593 0.413 RESID 19 (L): 1.585 -0.439 2.426 -0.183 -0.815 1.108 RESID 20 (K): 5.768 -0.258 -0.579 1.257 -0.262 0.348 RESID 21 (R): -1.224 -0.359 0.397 0.914 0.507 0.011 RESID 22 (F): -7.043 0.871 -1.855 -3.306 0.410 0.449 RESID 23 (Y): -1.724 ----- -2.552 0.254 3.109 -0.044 RESID 24 (L): -1.823 0.283 0.596 -1.112 -3.935 -0.485 RESID 25 (Y): 0.093 -0.284 0.268 0.894 -0.899 -0.421 RESID 26 (D): 2.562 -0.510 -0.740 -1.007 -0.529 -0.577 RESID 27 (S): ----- ----- -0.673 -1.139 0.117 ----- RESID 28 (E): 1.997 0.154 -0.331 -1.058 1.063 -0.356 RESID 29 (T): -1.387 0.127 -0.242 -1.433 0.585 0.078 RESID 30 (K): ----- 0.188 ----- ----- ----- 0.760 RESID 31 (N): ----- -0.020 ----- ----- 0.316 ----- RESID 32 (A): 3.822 0.164 -0.581 -0.676 -0.215 -0.135 RESID 33 (N): 1.551 0.123 -1.170 -1.805 0.233 -0.265 RESID 34 (S): 1.671 0.160 -0.718 -0.801 0.529 0.614 RESID 35 (L): 1.423 -0.487 0.151 0.206 -0.888 0.961 RESID 36 (E): 0.373 -0.030 -0.773 0.168 0.262 0.545 RESID 37 (A): -1.620 0.061 1.642 0.493 -0.031 0.132 RESID 38 (K): 1.178 0.141 -0.898 -1.261 -0.250 0.328 RESID 39 (L): 3.034 -0.080 -0.343 0.496 -0.680 0.960 RESID 40 (K): -2.023 0.698 0.359 -0.138 -0.650 0.284 RESID 41 (E): 2.934 -0.022 -0.132 0.810 0.575 -0.194 RESID 42 (M): 2.398 -0.212 -0.477 1.023 -2.330 -0.541 RESID 43 (Q): 1.355 -0.059 -1.188 0.186 -1.892 0.307 RESID 44 (K): 0.049 -0.173 1.166 1.237 0.039 0.725 RESID 45 (F): 2.754 -0.395 1.064 2.353 0.590 0.620 RESID 46 (F): -2.776 0.173 -1.966 1.552 -0.537 0.054 RESID 47 (G): 3.784 ----- 0.520 1.865 ----- -0.141 RESID 48 (L): 2.446 0.236 -2.045 -2.094 0.609 1.143 RESID 49 (P): ----- -0.123 0.019 -0.418 -0.816 ----- RESID 50 (I): 9.976 0.142 1.744 -1.151 -0.669 0.606 RESID 51 (T): -1.171 0.072 1.764 0.792 0.776 0.047 RESID 52 (G): 3.092 ----- -3.071 1.272 ----- 0.800 RESID 53 (M): 0.181 -0.863 0.859 -0.618 -0.467 0.797 RESID 54 (L): 3.242 -0.907 -0.436 0.066 -2.638 -0.383 RESID 55 (N): -0.463 0.036 0.919 -1.766 1.658 -1.886 RESID 56 (S): 5.584 0.005 -0.321 -1.036 -0.239 0.160 RESID 57 (R): 1.752 -0.163 0.294 0.076 -0.808 -0.644 RESID 58 (V): -1.286 -0.249 -0.494 0.366 0.850 -0.301 RESID 59 (I): 1.675 -0.303 -0.665 0.534 0.059 -0.636 RESID 60 (E): -0.038 -0.279 0.675 -0.348 -0.019 0.353 RESID 61 (I): 1.111 -0.370 2.051 0.920 -0.963 -0.101 RESID 62 (M): 3.854 -0.649 -2.670 1.740 -0.153 0.589 RESID 63 (Q): -0.926 0.183 0.396 -0.798 0.550 -0.214 RESID 64 (K): 0.398 -0.018 0.550 1.912 -0.989 0.278 RESID 65 (P): ----- -1.924 0.376 -0.250 -0.493 ----- RESID 66 (R): -5.449 -0.309 -0.630 1.150 2.762 -0.146 RESID 67 (C): 2.669 -0.025 -0.614 0.481 2.232 -0.910 RESID 68 (G): 4.094 ----- -1.633 1.182 ----- 0.553 RESID 69 (V): 4.878 -0.541 -0.895 2.178 -1.086 1.451 RESID 70 (P): ----- 0.337 -0.710 1.266 -0.440 ----- RESID 71 (D): 1.233 0.061 -0.418 -0.392 -0.835 -0.073 RESID 72 (V): -0.796 -0.271 0.062 -1.237 0.027 -0.663 RESID 73 (A): -4.077 -0.435 0.803 0.379 -1.676 -0.164 RESID 74 (E): 1.489 -0.350 1.181 -0.052 -1.368 -0.103 RESID 75 (Y): -0.625 0.086 -0.028 -0.245 -1.395 -0.262 RESID 76 (S): 3.220 -0.686 0.191 0.703 -0.765 -1.065 RESID 77 (L): 4.498 0.065 1.113 -0.083 0.054 -0.677 RESID 78 (F): 3.325 0.586 -0.084 -2.298 1.209 -0.130 RESID 79 (P): ----- -0.034 0.167 1.540 -0.625 ----- RESID 80 (N): -4.697 0.193 -0.153 -1.254 1.360 -0.471 RESID 81 (S): ----- 0.309 ----- -2.009 1.132 ----- RESID 82 (P): ----- 0.227 -1.758 -0.905 -0.726 ----- RESID 83 (K): -5.139 -0.030 -1.801 -1.772 1.613 -0.225 RESID 84 (W): 1.332 -0.550 0.497 -1.446 1.192 -0.338 RESID 85 (T): -0.483 0.095 -0.643 0.893 -0.688 0.375 RESID 86 (S): -1.690 0.158 -1.793 -1.920 0.248 -0.580 RESID 87 (K): 0.694 -0.135 ----- 0.238 -0.774 -0.174 RESID 88 (V): -0.080 -0.120 0.846 -0.256 -1.353 0.072 RESID 89 (V): 5.969 -0.027 1.139 0.343 0.450 -0.144 RESID 90 (T): 1.806 0.219 1.189 -0.219 0.209 0.824 RESID 91 (Y): 2.749 0.195 -1.432 -0.519 1.295 0.544 RESID 92 (R): 0.348 0.138 -0.605 0.105 -0.064 -0.359 RESID 93 (I): 0.994 0.282 -0.972 0.597 0.004 0.142 RESID 94 (V): -2.120 -0.103 -0.495 -1.250 0.431 1.079 RESID 95 (S): 0.931 0.002 -1.839 -0.415 0.648 -0.214 RESID 96 (Y): -1.584 -0.623 1.207 2.387 1.048 0.078 RESID 97 (T): ----- ----- ----- -2.664 -2.407 ----- RESID 98 (R): 0.256 0.316 0.480 -0.950 -0.006 0.069 RESID 99 (D): 1.158 -0.070 -0.749 -0.319 0.500 1.157 RESID 100 (L): -0.291 0.299 -0.487 -0.985 2.486 -0.743 RESID 102 (H): ----- 0.021 0.099 -0.519 -1.556 ----- RESID 103 (I): -3.292 0.349 -0.077 -0.939 -0.189 0.063 RESID 104 (T): 2.064 0.003 -1.156 -0.234 -0.514 -0.801 RESID 105 (V): 2.508 0.209 -0.141 2.639 0.728 -0.799 RESID 106 (D): -0.162 -0.083 1.487 0.771 -0.480 0.577 RESID 107 (R): 2.617 0.066 0.910 0.619 0.459 0.527 RESID 108 (L): 0.228 0.135 -0.047 0.379 -0.145 0.929 RESID 109 (V): 4.144 -0.231 -0.636 1.138 0.033 0.618 RESID 110 (S): -3.420 0.206 -0.104 -0.054 -0.143 -0.275 RESID 111 (K): 0.094 -0.063 0.244 0.609 -0.081 0.217 RESID 112 (A): 3.844 -0.363 0.433 0.948 0.518 0.853 RESID 113 (L): -4.347 -0.408 1.431 -0.463 -1.427 -0.616 RESID 114 (N): -1.421 0.011 -0.520 -0.742 0.215 -0.114 RESID 115 (M): 2.733 -0.084 -0.489 0.434 -0.794 0.533 RESID 116 (W): -1.845 0.238 -0.112 0.243 1.261 -0.784 RESID 117 (G): -1.719 ----- -0.143 0.877 ----- 1.139 RESID 118 (K): -1.485 0.251 -0.055 -0.438 -0.024 0.212 RESID 119 (E): -4.302 0.492 2.991 -0.291 0.803 0.256 RESID 120 (I): -1.004 0.720 -0.092 1.085 1.943 0.057 RESID 121 (P): ----- 0.236 -1.306 -1.256 -1.102 ----- RESID 122 (L): 2.652 -0.115 -2.488 0.332 2.229 -0.225 RESID 123 (H): 2.463 -0.107 -0.852 -0.458 0.764 -0.729 RESID 124 (F): -3.496 0.557 0.092 0.820 0.379 -0.427 RESID 125 (R): 0.977 -0.062 -2.204 -0.532 -0.665 -0.687 RESID 126 (K): 6.275 -0.755 0.530 0.357 -0.713 -0.086 RESID 127 (V): 5.841 0.371 0.441 -1.748 2.310 0.567 RESID 128 (V): -3.467 0.322 -0.154 0.364 0.674 0.332 RESID 129 (W): -1.124 -0.124 -1.920 -0.984 2.469 0.159 RESID 130 (G): -2.876 ----- -0.674 0.269 ----- -0.233 RESID 131 (T): 3.738 -0.335 -0.989 1.756 -0.909 0.007 RESID 132 (A): 5.879 -0.069 -1.096 -1.370 1.840 -0.551 RESID 133 (D): 3.030 -0.256 0.609 1.369 -1.552 0.095 RESID 134 (I): 4.951 -0.304 -0.516 -0.086 -0.335 0.985 RESID 135 (M): 0.358 -0.196 0.507 1.231 -1.502 -1.024 RESID 136 (I): 1.410 0.761 -0.612 1.149 4.504 0.393 RESID 137 (G): -1.643 ----- -0.903 1.484 ----- 0.707 RESID 138 (F): 0.592 0.415 -0.826 -1.021 -0.028 -0.697 RESID 139 (A): -0.990 0.123 -0.748 -1.552 1.530 0.556 RESID 140 (R): -1.903 0.275 -2.057 -0.683 0.811 0.049 RESID 141 (G): -0.002 ----- 0.548 -0.960 ----- -0.260 RESID 142 (A): -0.286 -0.014 -0.769 1.003 -0.093 0.421 RESID 143 (H): 4.682 0.726 -2.039 -1.095 -2.299 0.823 RESID 144 (G): 5.003 ----- 0.963 1.533 ----- -2.220 RESID 145 (D): -0.784 0.081 0.987 -0.680 -0.634 -0.350 RESID 146 (S): 10.631 0.060 -1.110 0.426 -0.154 0.221 RESID 147 (Y): 5.471 0.598 -3.230 -4.029 1.618 -0.794 RESID 148 (P): ----- 0.549 1.961 1.213 -1.226 ----- RESID 149 (F): 1.745 ----- 0.839 -1.231 0.077 0.355 RESID 150 (D): -0.664 0.500 0.853 -1.277 2.509 -0.336 RESID 151 (G): 0.642 ----- -2.230 -0.390 ----- 0.592 RESID 152 (P): ----- -0.120 1.652 0.618 -0.696 ----- RESID 153 (G): 5.810 ----- 1.271 -0.757 ----- 3.309 RESID 154 (N): 0.634 -0.113 -0.354 2.543 -1.585 0.895 RESID 155 (T): 7.303 1.585 3.905 -0.946 2.579 1.217 RESID 156 (L): -1.892 0.229 0.517 0.305 -0.400 0.109 RESID 157 (A): -1.238 0.571 0.867 -0.580 1.460 -0.263 RESID 158 (H): -6.319 -0.260 -2.131 2.139 -0.833 1.004 RESID 159 (A): -8.680 0.688 -0.810 0.684 2.260 -1.959 RESID 160 (F): -1.372 -0.370 0.065 1.221 -0.110 0.217 RESID 161 (A): 1.639 -0.025 -0.096 1.640 -2.714 -0.611 RESID 162 (P): ----- -1.214 -2.377 1.858 1.657 ----- RESID 163 (G): -2.761 ----- -1.598 0.128 ----- -1.368 RESID 165 (G): -5.548 ----- 2.463 -0.975 ----- 1.163 RESID 166 (L): ----- -0.079 -0.916 0.215 -0.514 ----- RESID 167 (G): 0.254 ----- -0.205 2.530 ----- 0.275 RESID 168 (G): 13.451 ----- -1.332 1.513 ----- -0.589 RESID 169 (D): 3.510 ----- 0.132 2.802 -3.133 0.918 RESID 170 (A): -1.396 0.313 -0.621 0.342 1.236 -0.038 RESID 171 (H): -0.813 0.604 -0.876 -2.606 1.928 0.728 RESID 172 (F): -0.018 -0.021 -0.106 0.199 0.715 0.281 RESID 173 (D): 0.575 -0.970 0.802 1.089 -0.604 -0.729 RESID 174 (E): 5.918 ----- -0.849 -1.759 0.529 0.830 RESID 175 (D): -0.542 0.098 -0.110 0.487 -1.729 0.157 RESID 176 (E): -1.889 ----- -0.806 -1.844 -4.564 -1.145 RESID 177 (R): 4.122 0.164 0.219 -1.058 -1.650 -0.566 RESID 178 (W): 5.207 -0.276 -0.219 0.828 -1.278 0.173 RESID 179 (T): 0.131 0.333 0.719 -2.328 2.018 0.299 RESID 180 (D): -2.262 -0.903 -2.535 -2.595 -0.358 -0.158 RESID 181 (G): 1.680 ----- -1.448 0.764 ----- 0.158 RESID 182 (S): 1.231 0.034 -0.670 0.109 0.273 0.560 RESID 183 (S): 2.036 0.068 -0.874 0.448 2.520 -0.326 RESID 184 (L): 2.290 -0.208 -0.711 -0.758 -0.512 0.189 RESID 185 (G): 2.690 ----- -1.006 0.151 ----- 0.444 RESID 186 (I): 1.966 -0.240 -0.534 -1.041 0.620 0.591 RESID 187 (N): 0.307 -0.544 -0.496 2.559 0.135 0.263 RESID 188 (F): 2.129 0.209 -1.735 -0.228 -0.042 0.743 RESID 189 (L): -1.329 -0.198 1.370 0.415 -1.187 0.549 RESID 190 (Y): ----- 0.468 -0.144 0.212 1.735 ----- RESID 191 (A): -0.615 0.339 1.443 0.428 0.738 -0.923 RESID 192 (A): 0.327 0.082 -0.947 -0.202 -1.849 1.129 RESID 193 (T): 3.349 -0.250 ----- 1.917 -1.053 0.613 RESID 194 (H): -1.946 -0.122 -0.923 0.133 -2.060 0.308 RESID 195 (A): -0.962 0.146 ----- 0.833 0.138 0.339 RESID 196 (L): -2.826 0.127 -1.499 -1.128 -1.184 -0.134 RESID 197 (G): 2.798 ----- 2.954 1.060 ----- -0.538 RESID 198 (H): 2.589 0.377 1.588 0.891 -1.975 -0.340 RESID 199 (S): 4.017 -0.054 -1.350 -2.518 0.419 0.198 RESID 200 (L): -2.908 ----- 0.606 0.259 0.664 0.023 RESID 201 (G): 2.332 ----- -0.617 -0.981 ----- 0.600 RESID 202 (M): -3.275 0.261 1.212 -0.971 -0.458 0.947 RESID 203 (G): -2.444 ----- 0.545 -0.676 ----- 0.106 RESID 204 (H): -2.606 1.030 -0.269 -1.388 -0.615 -0.203 RESID 205 (S): -1.103 0.127 -1.220 -2.438 0.527 -1.382 RESID 206 (S): 0.511 -1.157 -0.554 5.071 -0.186 -0.674 RESID 207 (D): 3.528 0.298 -0.951 -2.023 -0.605 0.786 RESID 208 (P): ----- 0.061 1.804 -0.836 -0.627 ----- RESID 209 (N): 3.060 -0.004 1.096 1.886 1.010 0.736 RESID 210 (A): 3.881 -0.363 1.550 1.424 -1.629 1.016 RESID 211 (V): 7.657 0.405 3.252 -0.152 -1.103 2.724 RESID 212 (M): -2.342 ----- 2.067 0.490 -4.782 0.096 RESID 213 (Y): 5.676 1.305 2.792 0.202 0.596 0.490 RESID 214 (P): ----- -0.810 1.484 1.883 1.205 ----- RESID 215 (T): -5.260 0.229 -0.781 0.078 2.119 -0.896 RESID 216 (Y): 0.263 -0.112 -0.197 0.260 2.522 0.919 RESID 217 (G): 1.438 ----- 0.264 0.843 ----- -0.800 RESID 218 (N): 0.055 0.462 -0.717 -0.650 0.297 -0.106 RESID 219 (G): 2.457 ----- -0.780 0.519 ----- 0.277 RESID 220 (D): 2.674 ----- ----- ----- ----- -0.024 RESID 221 (P): ----- ----- 0.552 -5.799 -1.135 ----- RESID 222 (Q): -1.843 -0.012 -0.479 -0.790 0.803 -0.224 RESID 223 (N): 3.053 0.080 -1.070 -0.474 -0.772 -0.271 RESID 224 (F): -1.064 0.184 -0.665 0.306 0.969 -0.941 RESID 225 (K): -3.142 0.670 -0.455 0.349 -0.984 0.014 RESID 226 (L): -3.655 0.272 1.344 0.595 -1.034 -0.012 RESID 227 (S): 5.938 0.120 0.805 -0.738 1.808 1.693 RESID 228 (Q): 3.046 0.788 ----- ----- ----- -0.705 RESID 229 (D): 6.138 0.012 0.577 1.122 3.092 -0.657 RESID 230 (D): 0.212 -0.045 -0.740 -0.380 2.174 -0.773 RESID 231 (I): 0.340 -0.128 -0.062 -0.118 0.506 0.145 RESID 232 (K): -0.990 0.084 1.396 -0.088 0.097 0.020 RESID 233 (G): -1.552 ----- 0.423 0.879 ----- 0.399 RESID 234 (I): 3.059 ----- 0.995 -1.684 -0.847 1.145 RESID 235 (Q): 3.984 0.310 1.653 -1.278 -1.020 -0.108 RESID 236 (K): 4.961 -0.225 1.082 1.169 0.091 0.394 RESID 237 (L): -1.595 -0.161 -0.089 0.916 1.005 -0.632 RESID 238 (Y): -4.892 0.156 -0.181 -0.408 1.856 -0.769 RESID 239 (G): 4.553 ----- -1.653 -0.570 ----- 0.327 RESID 240 (K): -7.890 0.230 0.393 -0.265 0.738 -0.473 RESID 241 (R): -2.324 -0.278 0.618 -0.097 0.110 -1.219 RESID 246 (K): ----- 0.085 -1.589 -0.142 0.815 ----- DATA CS_STAT_INFO N RMS: 3.286 ppm Count: 217 Average Difference: -0.841 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 249 Average Difference: -0.035 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 230 Average Difference: 0.114 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 235 Average Difference: -0.003 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 211 Average Difference: -0.025 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 218 Average Difference: -0.078 +/- 0.693 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.519 -0.212 RESID 2 (Q): C 176.492 176.492 174.983 1.509 RESID 2 (Q): CA 56.749 56.749 55.497 1.252 RESID 2 (Q): CB 28.654 28.654 29.967 -1.313 RESID 3 (E): N 121.668 121.668 124.869 -3.201 RESID 3 (E): HA 3.789 3.789 4.348 -0.559 RESID 3 (E): C 176.278 176.278 177.615 -1.337 RESID 3 (E): CA 57.059 57.059 57.909 -0.850 RESID 3 (E): CB 29.691 29.691 30.156 -0.465 RESID 3 (E): H 8.331 8.331 8.789 -0.458 RESID 4 (A): N 124.493 124.493 122.814 1.679 RESID 4 (A): HA 4.510 4.510 3.775 0.735 RESID 4 (A): C 178.428 178.428 179.662 -1.234 RESID 4 (A): CA 54.677 54.677 54.987 -0.310 RESID 4 (A): CB 18.709 18.709 17.411 1.298 RESID 4 (A): H 8.131 8.131 7.568 0.563 RESID 5 (G): N 108.204 108.204 107.975 0.229 RESID 5 (G): C 174.858 174.858 175.573 -0.715 RESID 5 (G): CA 47.661 47.661 46.380 1.280 RESID 5 (G): H 8.279 8.279 8.799 -0.520 RESID 6 (G): N 108.820 108.820 108.218 0.602 RESID 6 (G): C 174.189 174.189 174.078 0.111 RESID 6 (G): CA 44.413 44.413 44.435 -0.022 RESID 6 (G): H 8.246 8.246 7.802 0.444 RESID 7 (M): N 119.938 119.938 119.859 0.079 RESID 7 (M): HA 4.659 4.659 4.674 -0.015 RESID 7 (M): C 176.191 176.191 175.337 0.854 RESID 7 (M): CA 54.799 54.799 54.943 -0.144 RESID 7 (M): CB 33.046 33.046 34.829 -1.783 RESID 7 (M): H 8.005 8.005 7.726 0.279 RESID 8 (S): N 118.919 118.919 116.448 2.471 RESID 8 (S): HA 4.239 4.239 4.449 -0.210 RESID 8 (S): C 174.949 174.949 175.541 -0.592 RESID 8 (S): CA 58.160 58.160 58.541 -0.381 RESID 8 (S): CB 65.440 65.440 63.744 1.696 RESID 8 (S): H 8.731 8.731 8.367 0.364 RESID 9 (E): N 122.442 122.442 121.782 0.660 RESID 9 (E): HA 4.321 4.321 4.185 0.136 RESID 9 (E): C 178.604 178.604 178.894 -0.290 RESID 9 (E): CA 59.467 59.467 59.852 -0.385 RESID 9 (E): CB 29.176 29.176 29.455 -0.279 RESID 9 (E): H 8.901 8.901 9.003 -0.102 RESID 10 (L): N 120.568 120.568 118.571 1.997 RESID 10 (L): C 179.307 179.307 178.903 0.404 RESID 10 (L): CA 57.480 57.480 57.851 -0.371 RESID 10 (L): CB 41.575 41.575 41.495 0.080 RESID 10 (L): H 8.020 8.020 8.264 -0.244 RESID 11 (Q): N 119.930 119.930 118.590 1.340 RESID 11 (Q): HA 4.134 4.134 4.066 0.068 RESID 11 (Q): C 178.330 178.330 178.946 -0.616 RESID 11 (Q): CA 58.818 58.818 58.503 0.315 RESID 11 (Q): CB 27.864 27.864 28.039 -0.175 RESID 11 (Q): H 7.811 7.811 7.616 0.195 RESID 12 (W): N 121.031 121.031 121.065 -0.034 RESID 12 (W): HA 4.414 4.414 4.311 0.103 RESID 12 (W): C 178.874 178.874 178.589 0.285 RESID 12 (W): CA 60.507 60.507 60.635 -0.128 RESID 12 (W): CB 29.387 29.387 29.871 -0.484 RESID 12 (W): H 8.205 8.205 7.972 0.233 RESID 13 (E): N 121.877 121.877 119.414 2.463 RESID 13 (E): C 179.425 179.425 178.997 0.428 RESID 13 (E): CA 60.037 60.037 59.840 0.197 RESID 13 (E): CB 28.922 28.922 29.572 -0.650 RESID 13 (E): H 8.434 8.434 8.609 -0.175 RESID 14 (Q): N 120.449 120.449 119.525 0.924 RESID 14 (Q): HA 4.238 4.238 3.931 0.307 RESID 14 (Q): C 179.210 179.210 178.492 0.718 RESID 14 (Q): CA 58.882 58.882 58.941 -0.059 RESID 14 (Q): CB 27.750 27.750 28.606 -0.856 RESID 14 (Q): H 8.124 8.124 8.465 -0.341 RESID 15 (A): N 123.114 123.114 121.247 1.867 RESID 15 (A): HA 4.390 4.390 4.128 0.262 RESID 15 (A): C 179.352 179.352 179.453 -0.101 RESID 15 (A): CA 54.965 54.965 55.380 -0.415 RESID 15 (A): CB 18.663 18.663 18.104 0.559 RESID 15 (A): H 8.344 8.344 7.666 0.678 RESID 16 (Q): N 117.718 117.718 118.197 -0.479 RESID 16 (Q): HA 3.782 3.782 4.106 -0.324 RESID 16 (Q): C 177.719 177.719 178.322 -0.603 RESID 16 (Q): CA 60.281 60.281 59.000 1.281 RESID 16 (Q): CB 28.536 28.536 28.897 -0.361 RESID 16 (Q): H 8.500 8.500 7.887 0.613 RESID 17 (D): N 120.040 120.040 120.621 -0.581 RESID 17 (D): HA 4.536 4.536 4.402 0.134 RESID 17 (D): C 177.630 177.630 178.622 -0.992 RESID 17 (D): CA 57.805 57.805 58.078 -0.273 RESID 17 (D): CB 41.864 41.864 40.597 1.267 RESID 17 (D): H 7.871 7.871 8.499 -0.628 RESID 18 (Y): N 122.465 122.465 119.648 2.817 RESID 18 (Y): HA 4.190 4.190 4.146 0.044 RESID 18 (Y): C 178.439 178.439 177.726 0.713 RESID 18 (Y): CA 61.846 61.846 61.351 0.495 RESID 18 (Y): CB 39.940 39.940 38.494 1.446 RESID 18 (Y): H 8.244 8.244 8.156 0.088 RESID 19 (L): N 117.635 117.635 118.839 -1.204 RESID 19 (L): HA 4.132 4.132 4.055 0.077 RESID 19 (L): C 180.940 180.940 178.243 2.697 RESID 19 (L): CA 57.505 57.505 56.775 0.730 RESID 19 (L): CB 40.598 40.598 41.204 -0.606 RESID 19 (L): H 8.713 8.713 7.734 0.979 RESID 20 (K): N 124.594 124.594 119.925 4.669 RESID 20 (K): HA 4.084 4.084 4.099 -0.015 RESID 20 (K): C 178.387 178.387 178.617 -0.230 RESID 20 (K): CA 59.805 59.805 59.487 0.318 RESID 20 (K): CB 32.456 32.456 32.382 0.074 RESID 20 (K): H 8.815 8.815 7.632 1.183 RESID 21 (R): N 117.535 117.535 117.749 -0.214 RESID 21 (R): HA 3.719 3.719 4.249 -0.530 RESID 21 (R): C 178.498 178.498 178.880 -0.382 RESID 21 (R): CA 59.244 59.244 58.588 0.656 RESID 21 (R): CB 29.441 29.441 29.506 -0.065 RESID 21 (R): H 7.810 7.810 7.640 0.170 RESID 22 (F): N 112.113 112.113 120.620 -8.507 RESID 22 (F): HA 4.911 4.911 4.234 0.677 RESID 22 (F): C 174.875 174.875 175.826 -0.951 RESID 22 (F): CA 57.475 57.475 59.628 -2.153 RESID 22 (F): CB 39.169 39.169 39.056 0.113 RESID 22 (F): H 8.010 8.010 7.501 0.509 RESID 23 (Y): N 116.187 116.187 115.987 0.200 RESID 23 (Y): C 173.455 173.455 176.672 -3.217 RESID 23 (Y): CA 58.427 58.427 60.626 -2.199 RESID 23 (Y): CB 39.529 39.529 39.426 0.103 RESID 23 (Y): H 7.680 7.680 7.411 0.269 RESID 24 (L): N 115.570 115.570 111.334 4.236 RESID 24 (L): HA 4.150 4.150 4.323 -0.173 RESID 24 (L): C 176.661 176.661 175.045 1.616 RESID 24 (L): CA 56.152 56.152 55.880 0.272 RESID 24 (L): CB 36.863 36.863 42.939 -6.076 RESID 24 (L): H 7.238 7.238 7.686 -0.448 RESID 25 (Y): N 119.901 119.901 119.448 0.453 RESID 25 (Y): HA 4.359 4.359 4.709 -0.350 RESID 25 (Y): C 173.784 173.784 173.260 0.524 RESID 25 (Y): CA 58.247 58.247 57.605 0.642 RESID 25 (Y): CB 39.079 39.079 39.845 -0.766 RESID 25 (Y): H 7.845 7.845 7.997 -0.152 RESID 26 (D): N 129.338 129.338 127.424 1.914 RESID 26 (D): HA 4.451 4.451 4.948 -0.497 RESID 26 (D): C 175.282 175.282 175.976 -0.694 RESID 26 (D): CA 52.433 52.433 53.732 -1.299 RESID 26 (D): CB 41.249 41.249 41.005 0.244 RESID 26 (D): H 8.108 8.108 8.843 -0.735 RESID 27 (S): C 175.204 175.204 175.742 -0.538 RESID 27 (S): CA 59.424 59.424 60.433 -1.009 RESID 27 (S): CB 63.535 63.535 63.459 0.076 RESID 28 (E): N 122.058 122.058 119.348 2.710 RESID 28 (E): HA 4.325 4.325 4.288 0.037 RESID 28 (E): C 177.073 177.073 177.403 -0.330 RESID 28 (E): CA 57.212 57.212 57.622 -0.410 RESID 28 (E): CB 29.570 29.570 29.567 0.003 RESID 28 (E): H 8.255 8.255 8.479 -0.224 RESID 29 (T): N 114.161 114.161 114.640 -0.479 RESID 29 (T): HA 4.260 4.260 4.268 -0.008 RESID 29 (T): C 174.591 174.591 174.255 0.336 RESID 29 (T): CA 61.976 61.976 63.419 -1.443 RESID 29 (T): CB 69.385 69.385 69.314 0.072 RESID 29 (T): H 7.498 7.498 7.530 -0.032 RESID 30 (K): HA 4.218 4.218 4.135 0.083 RESID 30 (K): H 8.218 8.218 8.037 0.181 RESID 31 (N): HA 4.424 4.424 4.731 -0.307 RESID 31 (N): CB 39.133 39.133 41.089 -1.956 RESID 32 (A): N 126.484 126.484 123.157 3.327 RESID 32 (A): HA 4.296 4.296 4.094 0.202 RESID 32 (A): C 178.012 178.012 178.025 -0.013 RESID 32 (A): CA 53.760 53.760 54.949 -1.189 RESID 32 (A): CB 18.770 18.770 19.221 -0.451 RESID 32 (A): H 8.411 8.411 8.491 -0.080 RESID 33 (N): N 116.885 116.885 115.634 1.251 RESID 33 (N): HA 4.698 4.698 4.549 0.149 RESID 33 (N): C 176.240 176.240 176.567 -0.327 RESID 33 (N): CA 54.187 54.187 54.765 -0.578 RESID 33 (N): CB 38.585 38.585 38.039 0.546 RESID 33 (N): H 8.309 8.309 8.661 -0.352 RESID 34 (S): N 116.836 116.836 115.138 1.698 RESID 34 (S): HA 4.544 4.544 4.270 0.274 RESID 34 (S): C 175.253 175.253 176.233 -0.980 RESID 34 (S): CA 59.583 59.583 60.825 -1.242 RESID 34 (S): CB 63.919 63.919 62.568 1.351 RESID 34 (S): H 8.115 8.115 8.363 -0.248 RESID 35 (L): N 125.355 125.355 123.164 2.191 RESID 35 (L): HA 3.576 3.576 4.392 -0.816 RESID 35 (L): C 177.973 177.973 178.184 -0.211 RESID 35 (L): CA 58.497 58.497 57.510 0.987 RESID 35 (L): CB 40.692 40.692 41.554 -0.862 RESID 35 (L): H 8.312 8.312 7.532 0.780 RESID 36 (E): N 119.201 119.201 118.746 0.455 RESID 36 (E): HA 3.914 3.914 3.892 0.022 RESID 36 (E): C 178.141 178.141 178.804 -0.663 RESID 36 (E): CA 59.659 59.659 59.455 0.204 RESID 36 (E): CB 29.313 29.313 29.015 0.298 RESID 36 (E): H 8.225 8.225 7.771 0.454 RESID 37 (A): N 120.746 120.746 122.517 -1.771 RESID 37 (A): HA 4.079 4.079 4.066 0.013 RESID 37 (A): C 181.485 181.485 179.780 1.705 RESID 37 (A): CA 55.459 55.459 54.991 0.468 RESID 37 (A): CB 18.167 18.167 18.342 -0.175 RESID 37 (A): H 7.917 7.917 7.536 0.381 RESID 38 (K): N 119.326 119.326 119.420 -0.094 RESID 38 (K): HA 4.331 4.331 4.126 0.205 RESID 38 (K): C 177.946 177.946 178.943 -0.997 RESID 38 (K): CA 57.704 57.704 58.587 -0.883 RESID 38 (K): CB 31.800 31.800 32.231 -0.431 RESID 38 (K): H 8.216 8.216 8.121 0.095 RESID 39 (L): N 122.736 122.736 119.863 2.873 RESID 39 (L): HA 3.941 3.941 4.025 -0.084 RESID 39 (L): C 178.819 178.819 178.703 0.116 RESID 39 (L): CA 58.081 58.081 58.079 0.002 RESID 39 (L): CB 40.628 40.628 41.526 -0.898 RESID 39 (L): H 8.666 8.666 8.332 0.334 RESID 40 (K): N 118.411 118.411 118.951 -0.540 RESID 40 (K): HA 4.638 4.638 3.934 0.704 RESID 40 (K): C 179.329 179.329 178.374 0.955 RESID 40 (K): CA 60.133 60.133 60.184 -0.051 RESID 40 (K): CB 31.785 31.785 32.282 -0.497 RESID 40 (K): H 8.227 8.227 7.738 0.489 RESID 41 (E): N 121.329 121.329 118.366 2.963 RESID 41 (E): HA 4.093 4.093 4.161 -0.068 RESID 41 (E): C 178.989 178.989 179.024 -0.035 RESID 41 (E): CA 59.760 59.760 59.039 0.721 RESID 41 (E): CB 29.836 29.836 28.891 0.945 RESID 41 (E): H 7.718 7.718 7.697 0.021 RESID 42 (M): N 123.817 123.817 119.850 3.967 RESID 42 (M): HA 4.107 4.107 4.403 -0.296 RESID 42 (M): C 177.719 177.719 177.628 0.091 RESID 42 (M): CA 59.912 59.912 58.999 0.913 RESID 42 (M): CB 30.506 30.506 32.805 -2.299 RESID 42 (M): H 7.657 7.657 7.613 0.044 RESID 43 (Q): N 119.998 119.998 118.198 1.800 RESID 43 (Q): HA 3.805 3.805 4.071 -0.266 RESID 43 (Q): C 177.604 177.604 178.878 -1.274 RESID 43 (Q): CA 59.965 59.965 58.740 1.225 RESID 43 (Q): CB 26.555 26.555 27.763 -1.208 RESID 43 (Q): H 8.910 8.910 7.696 1.214 RESID 44 (K): N 119.165 119.165 119.473 -0.308 RESID 44 (K): HA 4.055 4.055 4.280 -0.225 RESID 44 (K): C 179.991 179.991 178.681 1.310 RESID 44 (K): CA 59.561 59.561 58.258 1.303 RESID 44 (K): CB 32.298 32.298 32.036 0.262 RESID 44 (K): H 8.507 8.507 7.636 0.871 RESID 45 (F): N 123.602 123.602 120.331 3.271 RESID 45 (F): HA 3.901 3.901 4.357 -0.456 RESID 45 (F): C 177.606 177.606 177.102 0.504 RESID 45 (F): CA 63.034 63.034 61.016 2.018 RESID 45 (F): CB 39.866 39.866 39.427 0.439 RESID 45 (F): H 8.445 8.445 7.782 0.663 RESID 46 (F): N 112.715 112.715 115.591 -2.876 RESID 46 (F): HA 4.597 4.597 4.569 0.028 RESID 46 (F): C 175.285 175.285 177.286 -2.001 RESID 46 (F): CA 60.675 60.675 59.790 0.885 RESID 46 (F): CB 39.459 39.459 40.237 -0.778 RESID 46 (F): H 8.272 8.272 8.421 -0.149 RESID 47 (G): N 110.438 110.438 107.541 2.897 RESID 47 (G): C 174.935 174.935 174.321 0.614 RESID 47 (G): CA 47.011 47.011 45.444 1.567 RESID 47 (G): H 7.926 7.926 8.393 -0.467 RESID 48 (L): N 121.830 121.830 119.032 2.798 RESID 48 (L): HA 4.924 4.924 4.633 0.291 RESID 48 (L): C 174.009 174.009 175.865 -1.856 RESID 48 (L): CA 51.835 51.835 53.555 -1.720 RESID 48 (L): CB 41.463 41.463 40.829 0.634 RESID 48 (L): H 8.762 8.762 7.617 1.145 RESID 49 (P): HA 4.238 4.238 4.390 -0.152 RESID 49 (P): C 176.874 176.874 177.024 -0.150 RESID 49 (P): CA 63.518 63.518 63.923 -0.405 RESID 49 (P): CB 31.079 31.079 32.010 -0.931 RESID 50 (I): N 126.859 126.859 116.956 9.903 RESID 50 (I): HA 4.101 4.101 3.999 0.102 RESID 50 (I): C 176.540 176.540 175.212 1.328 RESID 50 (I): CA 60.956 60.956 62.185 -1.229 RESID 50 (I): CB 36.393 36.393 37.110 -0.717 RESID 50 (I): H 8.548 8.548 7.953 0.595 RESID 51 (T): N 116.443 116.443 118.956 -2.513 RESID 51 (T): HA 4.584 4.584 4.518 0.066 RESID 51 (T): C 176.672 176.672 175.495 1.177 RESID 51 (T): CA 60.979 60.979 60.015 0.964 RESID 51 (T): CB 71.505 71.505 70.268 1.237 RESID 51 (T): H 8.001 8.001 7.812 0.189 RESID 52 (G): N 112.719 112.719 110.525 2.194 RESID 52 (G): C 170.609 170.609 173.764 -3.155 RESID 52 (G): CA 46.746 46.746 46.129 0.617 RESID 52 (G): H 9.499 9.499 8.725 0.774 RESID 53 (M): N 116.621 116.621 117.202 -0.581 RESID 53 (M): HA 4.023 4.023 4.712 -0.689 RESID 53 (M): C 174.695 174.695 174.581 0.114 RESID 53 (M): CA 53.460 53.460 54.130 -0.671 RESID 53 (M): CB 35.408 35.408 36.012 -0.604 RESID 53 (M): H 7.993 7.993 7.285 0.708 RESID 54 (L): N 122.679 122.679 122.162 0.517 RESID 54 (L): HA 3.751 3.751 4.568 -0.817 RESID 54 (L): C 174.784 174.784 174.152 0.632 RESID 54 (L): CA 55.301 55.301 55.852 -0.551 RESID 54 (L): CB 42.010 42.010 44.086 -2.076 RESID 54 (L): H 7.940 7.940 8.471 -0.531 RESID 55 (N): N 115.797 115.797 121.923 -6.126 RESID 55 (N): HA 4.749 4.749 4.588 0.161 RESID 55 (N): C 175.459 175.459 174.447 1.012 RESID 55 (N): CA 51.843 51.843 53.798 -1.955 RESID 55 (N): CB 40.357 40.357 38.929 1.428 RESID 55 (N): H 6.543 6.543 8.539 -1.996 RESID 56 (S): N 121.507 121.507 115.905 5.602 RESID 56 (S): HA 4.638 4.638 4.403 0.235 RESID 56 (S): C 175.727 175.727 175.430 0.297 RESID 56 (S): CA 57.932 57.932 59.673 -1.741 RESID 56 (S): CB 63.786 63.786 63.852 -0.067 RESID 56 (S): H 8.213 8.213 8.350 -0.137 RESID 57 (R): N 122.951 122.951 120.589 2.362 RESID 57 (R): HA 4.201 4.201 4.538 -0.337 RESID 57 (R): C 178.560 178.560 178.769 -0.209 RESID 57 (R): CA 58.432 58.432 58.443 -0.011 RESID 57 (R): CB 29.105 29.105 29.912 -0.807 RESID 57 (R): H 7.895 7.895 8.630 -0.735 RESID 58 (V): N 118.778 118.778 120.438 -1.660 RESID 58 (V): HA 3.331 3.331 3.513 -0.182 RESID 58 (V): C 177.370 177.370 177.952 -0.582 RESID 58 (V): CA 66.382 66.382 66.380 0.002 RESID 58 (V): CB 32.209 32.209 31.192 1.017 RESID 58 (V): H 7.583 7.583 8.006 -0.423 RESID 59 (I): N 119.159 119.159 118.519 0.640 RESID 59 (I): HA 3.413 3.413 3.656 -0.243 RESID 59 (I): C 177.067 177.067 177.514 -0.447 RESID 59 (I): CA 63.633 63.633 62.206 1.427 RESID 59 (I): CB 36.696 36.696 36.764 -0.068 RESID 59 (I): H 7.323 7.323 8.046 -0.723 RESID 60 (E): N 119.367 119.367 120.152 -0.785 RESID 60 (E): HA 3.738 3.738 3.906 -0.168 RESID 60 (E): C 179.978 179.978 179.180 0.798 RESID 60 (E): CA 59.258 59.258 59.628 -0.370 RESID 60 (E): CB 29.388 29.388 29.409 -0.021 RESID 60 (E): H 7.879 7.879 7.418 0.461 RESID 61 (I): N 118.816 118.816 119.544 -0.728 RESID 61 (I): HA 3.439 3.439 3.672 -0.233 RESID 61 (I): C 179.033 179.033 177.022 2.011 RESID 61 (I): CA 64.838 64.838 65.549 -0.711 RESID 61 (I): CB 36.899 36.899 38.074 -1.175 RESID 61 (I): H 7.246 7.246 7.523 -0.277 RESID 62 (M): N 119.986 119.986 114.550 5.436 RESID 62 (M): HA 3.444 3.444 3.846 -0.402 RESID 62 (M): C 176.185 176.185 176.748 -0.563 RESID 62 (M): CA 59.014 59.014 56.985 2.029 RESID 62 (M): CB 31.250 31.250 31.609 -0.359 RESID 62 (M): H 7.835 7.835 7.376 0.459 RESID 63 (Q): N 116.163 116.163 112.885 3.278 RESID 63 (Q): HA 4.278 4.278 4.152 0.126 RESID 63 (Q): C 176.727 176.727 176.514 0.213 RESID 63 (Q): CA 56.138 56.138 55.791 0.347 RESID 63 (Q): CB 29.066 29.066 29.930 -0.864 RESID 63 (Q): H 7.454 7.454 7.184 0.270 RESID 64 (K): N 121.430 121.430 121.172 0.258 RESID 64 (K): HA 4.543 4.543 4.506 0.037 RESID 64 (K): C 174.724 174.724 174.185 0.539 RESID 64 (K): CA 55.517 55.517 54.179 1.338 RESID 64 (K): CB 31.597 31.597 32.734 -1.137 RESID 64 (K): H 7.483 7.483 7.687 -0.204 RESID 65 (P): HA 2.436 2.436 4.333 -1.897 RESID 65 (P): C 176.158 176.158 175.861 0.297 RESID 65 (P): CA 62.888 62.888 62.957 -0.069 RESID 65 (P): CB 31.833 31.833 32.247 -0.414 RESID 66 (R): N 112.697 112.697 117.799 -5.102 RESID 66 (R): HA 4.408 4.408 4.761 -0.353 RESID 66 (R): C 174.478 174.478 174.622 -0.144 RESID 66 (R): CA 54.636 54.636 54.069 0.567 RESID 66 (R): CB 34.673 34.673 31.937 2.736 RESID 66 (R): H 8.146 8.146 8.311 -0.165 RESID 67 (C): N 121.740 121.740 119.223 2.517 RESID 67 (C): HA 4.440 4.440 4.302 0.138 RESID 67 (C): C 175.659 175.659 176.709 -1.050 RESID 67 (C): CA 59.195 59.195 60.900 -1.705 RESID 67 (C): CB 30.206 30.206 28.500 1.706 RESID 67 (C): H 7.757 7.757 8.814 -1.057 RESID 68 (G): N 116.217 116.217 114.987 1.230 RESID 68 (G): C 172.210 172.210 173.180 -0.970 RESID 68 (G): CA 46.559 46.559 45.405 1.154 RESID 68 (G): H 9.704 9.704 9.209 0.495 RESID 69 (V): N 126.372 126.372 119.673 6.699 RESID 69 (V): HA 3.831 3.831 4.428 -0.597 RESID 69 (V): C 173.538 173.538 173.975 -0.437 RESID 69 (V): CA 61.368 61.368 57.598 3.770 RESID 69 (V): CB 32.523 32.523 32.516 0.007 RESID 69 (V): H 9.113 9.113 7.625 1.488 RESID 70 (P): HA 4.950 4.950 4.032 0.918 RESID 70 (P): C 175.019 175.019 176.131 -1.112 RESID 70 (P): CA 63.348 63.348 62.335 1.013 RESID 70 (P): CB 32.358 32.358 32.706 -0.348 RESID 71 (D): N 118.986 118.986 120.395 -1.409 RESID 71 (D): HA 4.433 4.433 4.749 -0.316 RESID 71 (D): C 175.166 175.166 175.107 0.059 RESID 71 (D): CA 55.368 55.368 53.993 1.375 RESID 71 (D): CB 39.864 39.864 40.858 -0.994 RESID 71 (D): H 8.054 8.054 8.548 -0.494 RESID 72 (V): N 112.953 112.953 115.017 -2.064 RESID 72 (V): HA 4.296 4.296 4.348 -0.052 RESID 72 (V): C 174.330 174.330 174.527 -0.197 RESID 72 (V): CA 59.645 59.645 60.947 -1.302 RESID 72 (V): CB 33.872 33.872 33.943 -0.070 RESID 72 (V): H 6.430 6.430 7.346 -0.916 RESID 73 (A): N 125.869 125.869 129.993 -4.124 RESID 73 (A): HA 4.305 4.305 4.604 -0.299 RESID 73 (A): C 177.382 177.382 176.446 0.936 RESID 73 (A): CA 52.049 52.049 51.381 0.668 RESID 73 (A): CB 19.951 19.951 20.869 -0.918 RESID 73 (A): H 8.177 8.177 8.025 0.152 RESID 74 (E): N 120.724 120.724 119.988 0.736 RESID 74 (E): HA 4.103 4.103 4.539 -0.436 RESID 74 (E): C 176.246 176.246 174.544 1.702 RESID 74 (E): CA 56.792 56.792 57.084 -0.292 RESID 74 (E): CB 29.785 29.785 30.668 -0.883 RESID 74 (E): H 8.381 8.381 8.653 -0.272 RESID 75 (Y): N 121.473 121.473 121.280 0.193 RESID 75 (Y): HA 4.445 4.445 4.570 -0.125 RESID 75 (Y): C 175.633 175.633 174.641 0.992 RESID 75 (Y): CA 58.327 58.327 57.313 1.014 RESID 75 (Y): CB 38.413 38.413 40.704 -2.291 RESID 75 (Y): H 8.065 8.065 8.148 -0.083 RESID 76 (S): N 117.860 117.860 117.738 0.122 RESID 76 (S): HA 3.886 3.886 4.732 -0.846 RESID 76 (S): C 173.859 173.859 174.598 -0.739 RESID 76 (S): CA 58.250 58.250 58.050 0.200 RESID 76 (S): CB 64.117 64.117 64.397 -0.280 RESID 76 (S): H 7.748 7.748 8.731 -0.983 RESID 77 (L): N 123.789 123.789 119.323 4.466 RESID 77 (L): HA 4.146 4.146 4.021 0.125 RESID 77 (L): C 176.451 176.451 175.652 0.799 RESID 77 (L): CA 55.464 55.464 54.941 0.522 RESID 77 (L): CB 41.957 41.957 40.706 1.251 RESID 77 (L): H 7.979 7.979 8.555 -0.576 RESID 78 (F): N 119.275 119.275 119.569 -0.294 RESID 78 (F): HA 4.876 4.876 4.385 0.491 RESID 78 (F): C 173.844 173.844 175.145 -1.301 RESID 78 (F): CA 55.372 55.372 56.429 -1.057 RESID 78 (F): CB 39.164 39.164 38.958 0.207 RESID 78 (F): H 7.827 7.827 8.153 -0.326 RESID 79 (P): HA 4.356 4.356 4.354 0.002 RESID 79 (P): C 176.433 176.433 175.823 0.610 RESID 79 (P): CA 63.850 63.850 62.314 1.536 RESID 79 (P): CB 31.692 31.692 32.458 -0.766 RESID 80 (N): N 118.057 118.057 119.362 -1.305 RESID 80 (N): HA 4.647 4.647 4.565 0.082 RESID 80 (N): C 174.305 174.305 174.679 -0.374 RESID 80 (N): CA 52.860 52.860 53.718 -0.858 RESID 80 (N): CB 39.583 39.583 37.327 2.256 RESID 80 (N): H 8.068 8.068 8.460 -0.392 RESID 81 (S): HA 4.565 4.565 4.274 0.291 RESID 81 (S): CA 56.800 56.800 58.164 -1.364 RESID 81 (S): CB 63.128 63.128 63.170 -0.042 RESID 82 (P): HA 4.461 4.461 4.351 0.110 RESID 82 (P): C 174.589 174.589 176.998 -2.409 RESID 82 (P): CA 63.646 63.646 64.396 -0.750 RESID 82 (P): CB 31.254 31.254 32.179 -0.925 RESID 83 (K): N 114.578 114.578 118.463 -3.885 RESID 83 (K): HA 4.153 4.153 4.269 -0.116 RESID 83 (K): C 175.308 175.308 177.190 -1.882 RESID 83 (K): CA 54.407 54.407 56.122 -1.715 RESID 83 (K): CB 34.418 34.418 33.328 1.090 RESID 83 (K): H 7.356 7.356 7.533 -0.177 RESID 84 (W): N 122.455 122.455 120.607 1.848 RESID 84 (W): HA 4.020 4.020 4.629 -0.609 RESID 84 (W): C 177.636 177.636 177.623 0.013 RESID 84 (W): CA 57.471 57.471 58.675 -1.204 RESID 84 (W): CB 30.318 30.318 30.062 0.256 RESID 84 (W): H 8.050 8.050 8.194 -0.144 RESID 85 (T): N 113.501 113.501 115.594 -2.093 RESID 85 (T): HA 4.573 4.573 4.470 0.103 RESID 85 (T): C 174.757 174.757 175.024 -0.267 RESID 85 (T): CA 62.130 62.130 62.369 -0.239 RESID 85 (T): CB 69.107 69.107 69.643 -0.536 RESID 85 (T): H 8.861 8.861 8.659 0.202 RESID 86 (S): N 117.270 117.270 119.575 -2.305 RESID 86 (S): HA 4.741 4.741 4.429 0.312 RESID 86 (S): C 173.457 173.457 174.735 -1.278 RESID 86 (S): CA 56.739 56.739 58.661 -1.922 RESID 86 (S): CB 64.717 64.717 64.227 0.490 RESID 86 (S): H 7.743 7.743 8.236 -0.493 RESID 87 (K): N 120.329 120.329 120.266 0.063 RESID 87 (K): HA 4.229 4.229 4.319 -0.090 RESID 87 (K): CA 57.592 57.592 57.505 0.087 RESID 87 (K): CB 32.123 32.123 32.900 -0.777 RESID 87 (K): H 8.285 8.285 8.456 -0.171 RESID 88 (V): N 117.531 117.531 116.749 0.782 RESID 88 (V): HA 4.655 4.655 4.772 -0.117 RESID 88 (V): C 174.868 174.868 174.197 0.671 RESID 88 (V): CA 60.095 60.095 60.475 -0.380 RESID 88 (V): CB 33.695 33.695 35.387 -1.692 RESID 88 (V): H 7.428 7.428 7.338 0.090 RESID 89 (V): N 131.452 131.452 126.028 5.424 RESID 89 (V): HA 4.159 4.159 4.210 -0.051 RESID 89 (V): C 175.758 175.758 174.781 0.977 RESID 89 (V): CA 60.721 60.721 60.364 0.357 RESID 89 (V): CB 34.173 34.173 35.089 -0.916 RESID 89 (V): H 8.603 8.603 8.707 -0.104 RESID 90 (T): N 118.206 118.206 114.933 3.273 RESID 90 (T): HA 5.649 5.649 5.453 0.196 RESID 90 (T): C 174.579 174.579 173.700 0.879 RESID 90 (T): CA 58.959 58.959 59.171 -0.212 RESID 90 (T): CB 72.288 72.288 72.121 0.167 RESID 90 (T): H 9.021 9.021 8.240 0.781 RESID 91 (Y): N 118.117 118.117 115.556 2.561 RESID 91 (Y): HA 5.698 5.698 5.338 0.360 RESID 91 (Y): C 171.233 171.233 172.633 -1.400 RESID 91 (Y): CA 55.432 55.432 56.031 -0.599 RESID 91 (Y): CB 42.260 42.260 41.004 1.256 RESID 91 (Y): H 8.555 8.555 7.993 0.562 RESID 92 (R): N 120.252 120.252 119.905 0.347 RESID 92 (R): HA 4.697 4.697 4.584 0.113 RESID 92 (R): C 173.932 173.932 174.360 -0.428 RESID 92 (R): CA 54.841 54.841 54.445 0.396 RESID 92 (R): CB 34.686 34.686 34.678 0.008 RESID 92 (R): H 8.520 8.520 8.779 -0.259 RESID 93 (I): N 128.305 128.305 126.550 1.755 RESID 93 (I): HA 4.632 4.632 4.391 0.241 RESID 93 (I): C 175.468 175.468 176.619 -1.151 RESID 93 (I): CA 61.228 61.228 60.466 0.762 RESID 93 (I): CB 37.225 37.225 36.683 0.542 RESID 93 (I): H 8.886 8.886 8.703 0.183 RESID 94 (V): N 126.647 126.647 128.162 -1.515 RESID 94 (V): HA 3.996 3.996 4.081 -0.085 RESID 94 (V): C 175.670 175.670 176.336 -0.666 RESID 94 (V): CA 63.414 63.414 64.130 -0.716 RESID 94 (V): CB 33.019 33.019 32.663 0.356 RESID 94 (V): H 9.517 9.517 8.910 0.607 RESID 95 (S): N 113.398 113.398 112.508 0.890 RESID 95 (S): HA 4.701 4.701 4.689 0.012 RESID 95 (S): C 170.684 170.684 172.722 -2.038 RESID 95 (S): CA 56.945 56.945 57.091 -0.146 RESID 95 (S): CB 65.276 65.276 64.364 0.912 RESID 95 (S): H 7.463 7.463 7.618 -0.155 RESID 96 (Y): N 116.512 116.512 120.888 -4.376 RESID 96 (Y): HA 4.264 4.264 4.899 -0.635 RESID 96 (Y): C 174.856 174.856 174.472 0.384 RESID 96 (Y): CA 58.637 58.637 56.514 2.123 RESID 96 (Y): CB 41.163 41.163 39.920 1.242 RESID 96 (Y): H 8.240 8.240 8.234 0.006 RESID 97 (T): CA 57.798 57.798 61.209 -3.411 RESID 97 (T): CB 67.420 67.420 69.726 -2.306 RESID 98 (R): N 128.156 128.156 124.931 3.225 RESID 98 (R): HA 4.325 4.325 4.176 0.149 RESID 98 (R): C 177.625 177.625 176.665 0.960 RESID 98 (R): CA 57.214 57.214 58.663 -1.449 RESID 98 (R): CB 29.480 29.480 30.022 -0.542 RESID 98 (R): H 8.914 8.914 8.738 0.176 RESID 99 (D): N 120.592 120.592 116.775 3.817 RESID 99 (D): HA 4.381 4.381 4.605 -0.224 RESID 99 (D): C 175.679 175.679 174.965 0.714 RESID 99 (D): CA 56.436 56.436 55.007 1.429 RESID 99 (D): CB 42.370 42.370 41.469 0.900 RESID 99 (D): H 8.708 8.708 8.056 0.652 RESID 100 (L): N 116.829 116.829 118.795 -1.966 RESID 100 (L): HA 4.956 4.956 4.695 0.261 RESID 100 (L): C 173.335 173.335 174.153 -0.818 RESID 100 (L): CA 51.037 51.037 51.867 -0.830 RESID 100 (L): CB 46.267 46.267 45.128 1.139 RESID 100 (L): H 6.916 6.916 7.562 -0.646 RESID 102 (H): HA 4.175 4.175 4.110 0.065 RESID 102 (H): C 177.649 177.649 177.529 0.120 RESID 102 (H): CA 58.673 58.673 59.361 -0.688 RESID 102 (H): CB 28.434 28.434 30.026 -1.592 RESID 103 (I): N 115.170 115.170 117.866 -2.696 RESID 103 (I): HA 4.173 4.173 3.844 0.329 RESID 103 (I): C 177.214 177.214 177.073 0.141 RESID 103 (I): CA 63.165 63.165 64.485 -1.320 RESID 103 (I): CB 37.765 37.765 37.760 0.006 RESID 103 (I): H 8.234 8.234 8.111 0.123 RESID 104 (T): N 119.374 119.374 117.308 2.066 RESID 104 (T): HA 4.045 4.045 4.022 0.023 RESID 104 (T): C 175.612 175.612 176.485 -0.873 RESID 104 (T): CA 66.568 66.568 67.284 -0.716 RESID 104 (T): CB 68.077 68.077 68.561 -0.484 RESID 104 (T): H 6.947 6.947 7.692 -0.745 RESID 105 (V): N 123.263 123.263 121.475 1.788 RESID 105 (V): HA 3.438 3.438 3.044 0.394 RESID 105 (V): C 177.322 177.322 177.024 0.298 RESID 105 (V): CA 67.947 67.947 67.522 0.425 RESID 105 (V): CB 31.269 31.269 31.499 -0.230 RESID 105 (V): H 7.407 7.407 8.140 -0.733 RESID 106 (D): N 119.972 119.972 119.442 0.530 RESID 106 (D): HA 4.322 4.322 4.439 -0.117 RESID 106 (D): C 179.747 179.747 178.342 1.405 RESID 106 (D): CA 58.235 58.235 57.390 0.845 RESID 106 (D): CB 40.362 40.362 40.861 -0.499 RESID 106 (D): H 8.627 8.627 8.064 0.563 RESID 107 (R): N 121.033 121.033 118.474 2.559 RESID 107 (R): HA 4.178 4.178 4.114 0.064 RESID 107 (R): C 179.485 179.485 178.538 0.947 RESID 107 (R): CA 59.580 59.580 58.944 0.636 RESID 107 (R): CB 30.208 30.208 29.758 0.450 RESID 107 (R): H 8.356 8.356 7.847 0.509 RESID 108 (L): N 121.463 121.463 121.096 0.367 RESID 108 (L): HA 4.305 4.305 4.154 0.151 RESID 108 (L): C 178.852 178.852 178.904 -0.052 RESID 108 (L): CA 57.882 57.882 57.570 0.312 RESID 108 (L): CB 41.315 41.315 41.490 -0.175 RESID 108 (L): H 8.790 8.790 7.831 0.959 RESID 109 (V): N 120.233 120.233 116.030 4.203 RESID 109 (V): HA 3.400 3.400 3.662 -0.262 RESID 109 (V): C 177.019 177.019 177.648 -0.629 RESID 109 (V): CA 68.046 68.046 66.914 1.132 RESID 109 (V): CB 31.189 31.189 31.219 -0.030 RESID 109 (V): H 8.787 8.787 7.982 0.805 RESID 110 (S): N 112.862 112.862 116.274 -3.412 RESID 110 (S): HA 4.300 4.300 4.117 0.183 RESID 110 (S): C 176.770 176.770 176.873 -0.103 RESID 110 (S): CA 61.744 61.744 61.709 0.035 RESID 110 (S): CB 62.742 62.742 62.861 -0.119 RESID 110 (S): H 7.605 7.605 7.896 -0.291 RESID 111 (K): N 122.319 122.319 121.869 0.450 RESID 111 (K): HA 4.061 4.061 4.060 0.001 RESID 111 (K): C 178.309 178.309 177.772 0.537 RESID 111 (K): CA 59.814 59.814 59.263 0.551 RESID 111 (K): CB 32.509 32.509 32.480 0.029 RESID 111 (K): H 8.156 8.156 7.913 0.243 RESID 112 (A): N 124.147 124.147 119.524 4.623 RESID 112 (A): HA 4.099 4.099 4.385 -0.286 RESID 112 (A): C 179.445 179.445 179.043 0.402 RESID 112 (A): CA 55.226 55.226 53.897 1.329 RESID 112 (A): CB 19.974 19.974 19.497 0.477 RESID 112 (A): H 8.278 8.278 7.335 0.943 RESID 113 (L): N 116.195 116.195 120.771 -4.576 RESID 113 (L): HA 3.751 3.751 4.141 -0.390 RESID 113 (L): C 179.537 179.537 177.978 1.559 RESID 113 (L): CA 57.744 57.744 58.169 -0.425 RESID 113 (L): CB 40.555 40.555 41.999 -1.444 RESID 113 (L): H 8.021 8.021 8.652 -0.631 RESID 114 (N): N 116.570 116.570 117.709 -1.139 RESID 114 (N): HA 4.546 4.546 4.492 0.054 RESID 114 (N): C 177.136 177.136 177.429 -0.293 RESID 114 (N): CA 55.764 55.764 56.527 -0.763 RESID 114 (N): CB 38.623 38.623 38.492 0.131 RESID 114 (N): H 8.212 8.212 8.335 -0.123 RESID 115 (M): N 122.055 122.055 119.705 2.350 RESID 115 (M): HA 4.010 4.010 4.060 -0.050 RESID 115 (M): C 177.681 177.681 178.281 -0.600 RESID 115 (M): CA 59.445 59.445 58.896 0.549 RESID 115 (M): CB 31.616 31.616 32.413 -0.797 RESID 115 (M): H 7.937 7.937 7.878 0.059 RESID 116 (W): N 117.115 117.115 118.658 -1.543 RESID 116 (W): HA 4.518 4.518 4.297 0.221 RESID 116 (W): C 179.054 179.054 178.488 0.566 RESID 116 (W): CA 59.511 59.511 59.116 0.395 RESID 116 (W): CB 30.873 30.873 29.628 1.245 RESID 116 (W): H 6.783 6.783 7.531 -0.748 RESID 117 (G): N 104.511 104.511 105.475 -0.964 RESID 117 (G): C 175.035 175.035 175.104 -0.069 RESID 117 (G): CA 46.997 46.997 45.713 1.284 RESID 117 (G): H 9.302 9.302 7.978 1.324 RESID 118 (K): N 118.580 118.580 119.489 -0.909 RESID 118 (K): HA 4.207 4.207 3.950 0.257 RESID 118 (K): C 177.235 177.235 177.005 0.230 RESID 118 (K): CA 57.891 57.891 58.231 -0.340 RESID 118 (K): CB 31.905 31.905 32.190 -0.285 RESID 118 (K): H 7.940 7.940 7.997 -0.057 RESID 119 (E): N 113.749 113.749 118.067 -4.318 RESID 119 (E): HA 4.838 4.838 4.313 0.525 RESID 119 (E): C 178.024 178.024 175.624 2.400 RESID 119 (E): CA 55.275 55.275 56.147 -0.872 RESID 119 (E): CB 30.686 30.686 29.627 1.059 RESID 119 (E): H 7.763 7.763 7.545 0.218 RESID 120 (I): N 111.144 111.144 111.855 -0.711 RESID 120 (I): HA 5.371 5.371 4.671 0.700 RESID 120 (I): C 174.033 174.033 173.505 0.528 RESID 120 (I): CA 58.454 58.454 57.198 1.256 RESID 120 (I): CB 41.929 41.929 39.967 1.962 RESID 120 (I): H 7.518 7.518 7.477 0.041 RESID 121 (P): HA 4.662 4.662 4.399 0.263 RESID 121 (P): C 174.784 174.784 176.918 -2.134 RESID 121 (P): CA 62.015 62.015 63.296 -1.281 RESID 121 (P): CB 29.385 29.385 31.837 -2.452 RESID 122 (L): N 121.531 121.531 118.980 2.551 RESID 122 (L): HA 4.339 4.339 4.285 0.054 RESID 122 (L): C 173.977 173.977 176.297 -2.320 RESID 122 (L): CA 54.558 54.558 55.554 -0.996 RESID 122 (L): CB 45.399 45.399 42.776 2.623 RESID 122 (L): H 6.847 6.847 7.508 -0.661 RESID 123 (H): N 121.054 121.054 116.350 4.704 RESID 123 (H): HA 4.607 4.607 4.701 -0.094 RESID 123 (H): C 172.820 172.820 173.405 -0.585 RESID 123 (H): CA 54.509 54.509 55.075 -0.566 RESID 123 (H): CB 33.110 33.110 32.598 0.512 RESID 123 (H): H 7.760 7.760 8.492 -0.732 RESID 124 (F): N 120.465 120.465 124.505 -4.040 RESID 124 (F): HA 5.834 5.834 5.413 0.421 RESID 124 (F): C 175.677 175.677 175.671 0.006 RESID 124 (F): CA 56.292 56.292 55.315 0.977 RESID 124 (F): CB 41.822 41.822 40.965 0.857 RESID 124 (F): H 8.306 8.306 8.643 -0.337 RESID 125 (R): N 124.008 124.008 123.970 0.038 RESID 125 (R): HA 4.711 4.711 4.798 -0.087 RESID 125 (R): C 172.901 172.901 175.481 -2.580 RESID 125 (R): CA 54.274 54.274 54.748 -0.474 RESID 125 (R): CB 33.822 33.822 34.078 -0.256 RESID 125 (R): H 8.426 8.426 8.970 -0.544 RESID 126 (K): N 130.004 130.004 123.868 6.136 RESID 126 (K): HA 3.383 3.383 4.184 -0.801 RESID 126 (K): C 176.126 176.126 175.885 0.241 RESID 126 (K): CA 56.181 56.181 55.660 0.521 RESID 126 (K): CB 33.027 33.027 33.773 -0.746 RESID 126 (K): H 8.481 8.481 8.597 -0.116 RESID 127 (V): N 125.288 125.288 119.762 5.526 RESID 127 (V): HA 4.505 4.505 4.193 0.312 RESID 127 (V): C 175.565 175.565 174.838 0.727 RESID 127 (V): CA 59.949 59.949 61.863 -1.914 RESID 127 (V): CB 34.362 34.362 31.964 2.398 RESID 127 (V): H 8.721 8.721 8.110 0.611 RESID 128 (V): N 117.467 117.467 119.486 -2.019 RESID 128 (V): HA 4.329 4.329 4.051 0.278 RESID 128 (V): C 174.622 174.622 175.306 -0.684 RESID 128 (V): CA 62.118 62.118 61.457 0.661 RESID 128 (V): CB 32.510 32.510 32.411 0.099 RESID 128 (V): H 8.406 8.406 7.973 0.433 RESID 129 (W): N 119.986 119.986 121.548 -1.562 RESID 129 (W): HA 4.716 4.716 4.869 -0.153 RESID 129 (W): C 174.536 174.536 176.582 -2.046 RESID 129 (W): CA 55.917 55.917 56.594 -0.677 RESID 129 (W): CB 32.014 32.014 29.371 2.643 RESID 129 (W): H 7.435 7.435 7.267 0.168 RESID 130 (G): N 109.900 109.900 112.670 -2.770 RESID 130 (G): C 173.187 173.187 173.815 -0.628 RESID 130 (G): CA 44.480 44.480 44.222 0.258 RESID 130 (G): H 8.006 8.006 8.220 -0.213 RESID 131 (T): N 116.142 116.142 115.021 1.121 RESID 131 (T): HA 4.162 4.162 4.555 -0.393 RESID 131 (T): C 172.766 172.766 173.541 -0.775 RESID 131 (T): CA 63.212 63.212 61.527 1.685 RESID 131 (T): CB 69.308 69.308 69.982 -0.674 RESID 131 (T): H 8.233 8.233 8.250 -0.017 RESID 132 (A): N 129.807 129.807 123.948 5.859 RESID 132 (A): HA 4.516 4.516 4.512 0.004 RESID 132 (A): C 175.358 175.358 176.606 -1.248 RESID 132 (A): CA 49.366 49.366 50.681 -1.315 RESID 132 (A): CB 22.798 22.798 21.253 1.545 RESID 132 (A): H 7.962 7.962 8.406 -0.444 RESID 133 (D): N 122.896 122.896 119.040 3.856 RESID 133 (D): HA 4.421 4.421 4.642 -0.221 RESID 133 (D): C 177.314 177.314 176.869 0.445 RESID 133 (D): CA 57.919 57.919 57.032 0.887 RESID 133 (D): CB 40.471 40.471 41.817 -1.346 RESID 133 (D): H 8.251 8.251 8.207 0.044 RESID 134 (I): N 125.472 125.472 121.283 4.189 RESID 134 (I): HA 4.143 4.143 4.358 -0.215 RESID 134 (I): C 174.201 174.201 174.938 -0.737 RESID 134 (I): CA 61.271 61.271 61.434 -0.163 RESID 134 (I): CB 38.710 38.710 39.012 -0.302 RESID 134 (I): H 8.802 8.802 7.655 1.147 RESID 135 (M): N 127.265 127.265 126.746 0.519 RESID 135 (M): HA 5.192 5.192 5.189 0.003 RESID 135 (M): C 176.206 176.206 175.570 0.636 RESID 135 (M): CA 53.626 53.626 53.101 0.525 RESID 135 (M): CB 32.639 32.639 33.806 -1.167 RESID 135 (M): H 7.418 7.418 9.056 -1.638 RESID 136 (I): N 125.440 125.440 124.464 0.976 RESID 136 (I): HA 5.589 5.589 4.916 0.673 RESID 136 (I): C 175.190 175.190 175.665 -0.475 RESID 136 (I): CA 60.108 60.108 58.957 1.151 RESID 136 (I): CB 40.940 40.940 36.566 4.374 RESID 136 (I): H 9.124 9.124 9.106 0.018 RESID 137 (G): N 112.211 112.211 114.731 -2.520 RESID 137 (G): C 170.855 170.855 172.238 -1.383 RESID 137 (G): CA 45.405 45.405 44.436 0.969 RESID 137 (G): H 8.594 8.594 8.212 0.382 RESID 138 (F): N 119.463 119.463 118.598 0.865 RESID 138 (F): HA 5.496 5.496 5.616 -0.120 RESID 138 (F): C 175.186 175.186 173.738 1.448 RESID 138 (F): CA 55.995 55.995 54.393 1.602 RESID 138 (F): CB 41.442 41.442 41.190 0.252 RESID 138 (F): H 7.857 7.857 8.230 -0.373 RESID 139 (A): N 123.914 123.914 125.517 -1.603 RESID 139 (A): HA 4.731 4.731 4.598 0.133 RESID 139 (A): C 174.613 174.613 175.754 -1.141 RESID 139 (A): CA 51.035 51.035 52.233 -1.198 RESID 139 (A): CB 22.472 22.472 21.174 1.298 RESID 139 (A): H 8.955 8.955 9.165 -0.210 RESID 140 (R): N 118.339 118.339 120.458 -2.119 RESID 140 (R): HA 5.106 5.106 4.948 0.158 RESID 140 (R): C 176.201 176.201 178.264 -2.063 RESID 140 (R): CA 54.166 54.166 54.786 -0.620 RESID 140 (R): CB 33.469 33.469 32.698 0.771 RESID 140 (R): H 8.546 8.546 8.551 -0.005 RESID 141 (G): N 108.916 108.916 109.591 -0.675 RESID 141 (G): C 175.595 175.595 175.305 0.290 RESID 141 (G): CA 46.290 46.290 47.391 -1.101 RESID 141 (G): H 8.989 8.989 9.327 -0.338 RESID 142 (A): N 121.448 121.448 121.992 -0.544 RESID 142 (A): HA 4.408 4.408 4.320 0.088 RESID 142 (A): C 177.027 177.027 177.741 -0.714 RESID 142 (A): CA 53.277 53.277 52.843 0.434 RESID 142 (A): CB 17.964 17.964 18.147 -0.183 RESID 142 (A): H 8.642 8.642 8.261 0.381 RESID 143 (H): N 120.356 120.356 114.813 5.543 RESID 143 (H): HA 5.157 5.157 4.514 0.643 RESID 143 (H): C 174.303 174.303 176.222 -1.919 RESID 143 (H): CA 55.453 55.453 55.809 -0.356 RESID 143 (H): CB 27.791 27.791 29.644 -1.853 RESID 143 (H): H 8.990 8.990 8.123 0.867 RESID 144 (G): N 112.517 112.517 107.111 5.406 RESID 144 (G): C 173.758 173.758 173.361 0.397 RESID 144 (G): CA 46.095 46.095 44.700 1.395 RESID 144 (G): H 5.175 5.175 7.531 -2.356 RESID 145 (D): N 117.762 117.762 119.408 -1.646 RESID 145 (D): HA 4.698 4.698 4.893 -0.195 RESID 145 (D): C 175.851 175.851 175.237 0.614 RESID 145 (D): CA 51.959 51.959 52.941 -0.982 RESID 145 (D): CB 41.799 41.799 43.965 -2.166 RESID 145 (D): H 7.096 7.096 7.538 -0.442 RESID 146 (S): N 125.540 125.540 116.187 9.353 RESID 146 (S): HA 4.204 4.204 4.487 -0.283 RESID 146 (S): C 172.319 172.319 174.019 -1.700 RESID 146 (S): CA 58.862 58.862 58.192 0.670 RESID 146 (S): CB 62.933 62.933 63.881 -0.948 RESID 146 (S): H 8.261 8.261 8.280 -0.019 RESID 147 (Y): N 120.757 120.757 120.692 0.065 RESID 147 (Y): HA 4.822 4.822 4.336 0.486 RESID 147 (Y): C 170.372 170.372 173.602 -3.230 RESID 147 (Y): CA 53.268 53.268 57.111 -3.843 RESID 147 (Y): CB 38.296 38.296 38.505 -0.209 RESID 147 (Y): H 7.450 7.450 8.365 -0.915 RESID 148 (P): HA 4.872 4.872 4.507 0.365 RESID 148 (P): C 179.009 179.009 175.931 3.078 RESID 148 (P): CA 63.375 63.375 62.569 0.806 RESID 148 (P): CB 30.909 30.909 32.257 -1.348 RESID 149 (F): N 120.514 120.514 122.560 -2.046 RESID 149 (F): C 176.813 176.813 176.059 0.754 RESID 149 (F): CA 58.453 58.453 59.035 -0.583 RESID 149 (F): CB 38.573 38.573 39.738 -1.165 RESID 149 (F): H 8.024 8.024 8.478 -0.454 RESID 150 (D): N 115.555 115.555 116.394 -0.839 RESID 150 (D): HA 4.839 4.839 4.407 0.432 RESID 150 (D): C 177.007 177.007 176.482 0.525 RESID 150 (D): CA 53.871 53.871 54.466 -0.595 RESID 150 (D): CB 41.936 41.936 39.594 2.342 RESID 150 (D): H 7.511 7.511 8.497 -0.986 RESID 151 (G): N 110.650 110.650 109.609 1.041 RESID 151 (G): C 170.281 170.281 172.057 -1.776 RESID 151 (G): CA 44.398 44.398 45.212 -0.814 RESID 151 (G): H 9.080 9.080 8.168 0.912 RESID 152 (P): HA 4.056 4.056 4.138 -0.082 RESID 152 (P): C 178.300 178.300 176.754 1.546 RESID 152 (P): CA 63.850 63.850 63.207 0.643 RESID 152 (P): CB 31.260 31.260 31.905 -0.645 RESID 153 (G): N 118.783 118.783 113.232 5.551 RESID 153 (G): C 174.098 174.098 173.196 0.902 RESID 153 (G): CA 43.606 43.606 44.497 -0.891 RESID 153 (G): H 11.431 11.431 8.068 3.363 RESID 154 (N): N 120.679 120.679 120.178 0.501 RESID 154 (N): HA 4.244 4.244 4.386 -0.142 RESID 154 (N): C 174.636 174.636 175.178 -0.542 RESID 154 (N): CA 56.668 56.668 54.497 2.171 RESID 154 (N): CB 36.971 36.971 38.971 -2.000 RESID 154 (N): H 9.247 9.247 8.397 0.850 RESID 155 (T): N 118.252 118.252 110.630 7.622 RESID 155 (T): HA 5.577 5.577 4.162 1.415 RESID 155 (T): C 176.596 176.596 173.058 3.538 RESID 155 (T): CA 61.731 61.731 63.161 -1.430 RESID 155 (T): CB 71.325 71.325 68.844 2.481 RESID 155 (T): H 9.501 9.501 8.276 1.225 RESID 156 (L): N 122.598 122.598 124.649 -2.051 RESID 156 (L): HA 4.871 4.871 4.571 0.300 RESID 156 (L): C 175.655 175.655 175.439 0.216 RESID 156 (L): CA 55.538 55.538 55.238 0.300 RESID 156 (L): CB 44.511 44.511 44.309 0.202 RESID 156 (L): H 8.492 8.492 8.801 -0.309 RESID 157 (A): N 115.389 115.389 115.515 -0.126 RESID 157 (A): HA 5.035 5.035 4.898 0.137 RESID 157 (A): C 175.739 175.739 174.815 0.924 RESID 157 (A): CA 50.939 50.939 51.665 -0.726 RESID 157 (A): CB 22.454 22.454 20.567 1.887 RESID 157 (A): H 7.567 7.567 7.848 -0.281 RESID 158 (H): N 111.900 111.900 117.970 -6.070 RESID 158 (H): HA 4.605 4.605 4.845 -0.240 RESID 158 (H): C 170.186 170.186 172.511 -2.325 RESID 158 (H): CA 56.075 56.075 54.321 1.754 RESID 158 (H): CB 30.186 30.186 32.126 -1.940 RESID 158 (H): H 8.757 8.757 8.111 0.646 RESID 159 (A): N 118.286 118.286 125.891 -7.605 RESID 159 (A): HA 4.654 4.654 4.065 0.589 RESID 159 (A): C 174.036 174.036 175.312 -1.276 RESID 159 (A): CA 51.133 51.133 50.556 0.577 RESID 159 (A): CB 24.037 24.037 21.616 2.421 RESID 159 (A): H 6.110 6.110 8.326 -2.216 RESID 160 (F): N 117.937 117.937 118.883 -0.946 RESID 160 (F): HA 4.503 4.503 4.802 -0.299 RESID 160 (F): C 174.455 174.455 174.456 -0.001 RESID 160 (F): CA 56.813 56.813 54.693 2.120 RESID 160 (F): CB 42.194 42.194 41.620 0.574 RESID 160 (F): H 7.912 7.912 7.882 0.030 RESID 161 (A): N 123.531 123.531 121.576 1.955 RESID 161 (A): HA 4.491 4.491 4.663 -0.172 RESID 161 (A): C 175.503 175.503 175.664 -0.161 RESID 161 (A): CA 50.633 50.633 48.728 1.905 RESID 161 (A): CB 16.556 16.556 20.100 -3.544 RESID 161 (A): H 8.107 8.107 8.410 -0.303 RESID 162 (P): HA 2.910 2.910 3.838 -0.928 RESID 162 (P): C 173.465 173.465 175.749 -2.284 RESID 162 (P): CA 64.257 64.257 62.355 1.902 RESID 162 (P): CB 31.242 31.242 29.531 1.711 RESID 163 (G): N 107.206 107.206 110.019 -2.813 RESID 163 (G): C 172.092 172.092 173.416 -1.324 RESID 163 (G): CA 43.993 43.993 44.951 -0.958 RESID 163 (G): H 5.997 5.997 7.644 -1.647 RESID 165 (G): N 103.110 103.110 108.133 -5.023 RESID 165 (G): C 177.158 177.158 174.060 3.098 RESID 165 (G): CA 44.243 44.243 44.914 -0.671 RESID 165 (G): H 9.145 9.145 8.012 1.133 RESID 166 (L): HA 4.179 4.179 4.211 -0.032 RESID 166 (L): C 176.437 176.437 177.503 -1.066 RESID 166 (L): CA 56.200 56.200 56.183 0.017 RESID 166 (L): CB 41.834 41.834 42.279 -0.445 RESID 167 (G): N 103.318 103.318 103.967 -0.649 RESID 167 (G): C 174.803 174.803 175.023 -0.220 RESID 167 (G): CA 47.233 47.233 44.717 2.516 RESID 167 (G): H 7.768 7.768 7.448 0.320 RESID 168 (G): N 121.051 121.051 107.048 14.003 RESID 168 (G): C 172.122 172.122 173.938 -1.816 RESID 168 (G): CA 46.602 46.602 45.393 1.209 RESID 168 (G): H 7.698 7.698 8.200 -0.502 RESID 169 (D): N 123.641 123.641 120.030 3.611 RESID 169 (D): C 173.942 173.942 173.875 0.067 RESID 169 (D): CA 55.842 55.842 53.417 2.425 RESID 169 (D): CB 39.870 39.870 42.668 -2.798 RESID 169 (D): H 8.595 8.595 7.804 0.791 RESID 170 (A): N 119.366 119.366 120.052 -0.686 RESID 170 (A): HA 4.730 4.730 4.469 0.261 RESID 170 (A): C 174.593 174.593 175.364 -0.771 RESID 170 (A): CA 51.124 51.124 50.843 0.281 RESID 170 (A): CB 22.335 22.335 21.251 1.084 RESID 170 (A): H 8.324 8.324 8.356 -0.032 RESID 171 (H): N 120.239 120.239 121.485 -1.246 RESID 171 (H): HA 5.748 5.748 5.559 0.189 RESID 171 (H): C 172.949 172.949 174.037 -1.088 RESID 171 (H): CA 50.724 50.724 53.419 -2.695 RESID 171 (H): CB 34.541 34.541 33.297 1.244 RESID 171 (H): H 8.499 8.499 7.919 0.580 RESID 172 (F): N 121.125 121.125 121.802 -0.677 RESID 172 (F): HA 4.528 4.528 4.638 -0.110 RESID 172 (F): C 173.875 173.875 174.214 -0.339 RESID 172 (F): CA 56.920 56.920 56.693 0.227 RESID 172 (F): CB 41.903 41.903 41.682 0.221 RESID 172 (F): H 8.445 8.445 8.732 -0.287 RESID 173 (D): N 124.014 124.014 122.886 1.128 RESID 173 (D): HA 3.914 3.914 4.554 -0.640 RESID 173 (D): C 178.613 178.613 177.751 0.862 RESID 173 (D): CA 54.798 54.798 53.255 1.543 RESID 173 (D): CB 40.743 40.743 40.662 0.081 RESID 173 (D): H 7.927 7.927 8.757 -0.830 RESID 174 (E): N 132.469 132.469 126.978 5.491 RESID 174 (E): C 176.442 176.442 177.115 -0.673 RESID 174 (E): CA 57.184 57.184 58.706 -1.522 RESID 174 (E): CB 30.285 30.285 29.261 1.024 RESID 174 (E): H 9.528 9.528 8.532 0.996 RESID 175 (D): N 117.394 117.394 118.667 -1.273 RESID 175 (D): HA 4.793 4.793 4.605 0.188 RESID 175 (D): C 176.645 176.645 176.565 0.080 RESID 175 (D): CA 55.931 55.931 55.293 0.638 RESID 175 (D): CB 40.141 40.141 41.453 -1.312 RESID 175 (D): H 8.768 8.768 8.466 0.302 RESID 176 (E): N 116.493 116.493 118.129 -1.636 RESID 176 (E): C 175.038 175.038 175.715 -0.677 RESID 176 (E): CA 53.665 53.665 55.263 -1.598 RESID 176 (E): CB 26.223 26.223 30.560 -4.337 RESID 176 (E): H 7.159 7.159 8.088 -0.929 RESID 177 (R): N 122.186 122.186 118.941 3.245 RESID 177 (R): HA 4.689 4.689 4.297 0.392 RESID 177 (R): C 174.482 174.482 174.240 0.242 RESID 177 (R): CA 53.687 53.687 54.826 -1.139 RESID 177 (R): CB 29.084 29.084 30.340 -1.256 RESID 177 (R): H 7.560 7.560 8.069 -0.509 RESID 178 (W): N 129.179 129.179 124.133 5.046 RESID 178 (W): HA 5.100 5.100 5.486 -0.386 RESID 178 (W): C 176.298 176.298 176.515 -0.217 RESID 178 (W): CA 56.813 56.813 55.667 1.146 RESID 178 (W): CB 31.197 31.197 31.872 -0.675 RESID 178 (W): H 8.807 8.807 8.390 0.417 RESID 179 (T): N 112.792 112.792 115.410 -2.618 RESID 179 (T): HA 4.985 4.985 4.684 0.301 RESID 179 (T): C 172.765 172.765 172.302 0.463 RESID 179 (T): CA 59.106 59.106 60.729 -1.623 RESID 179 (T): CB 71.786 71.786 70.407 1.379 RESID 179 (T): H 8.974 8.974 8.613 0.361 RESID 180 (D): N 122.074 122.074 123.994 -1.920 RESID 180 (D): HA 4.463 4.463 4.875 -0.412 RESID 180 (D): C 176.366 176.366 178.406 -2.040 RESID 180 (D): CA 53.043 53.043 55.238 -2.195 RESID 180 (D): CB 41.728 41.728 42.042 -0.314 RESID 180 (D): H 8.485 8.485 8.839 -0.354 RESID 181 (G): N 110.123 110.123 107.564 2.559 RESID 181 (G): C 174.325 174.325 175.461 -1.136 RESID 181 (G): CA 47.661 47.661 46.800 0.861 RESID 181 (G): H 8.569 8.569 8.670 -0.101 RESID 182 (S): N 115.562 115.562 115.359 0.203 RESID 182 (S): HA 4.519 4.519 4.557 -0.038 RESID 182 (S): C 173.783 173.783 173.541 0.242 RESID 182 (S): CA 57.965 57.965 58.094 -0.129 RESID 182 (S): CB 64.166 64.166 63.968 0.198 RESID 182 (S): H 8.160 8.160 7.957 0.203 RESID 183 (S): N 117.153 117.153 115.963 1.190 RESID 183 (S): HA 4.275 4.275 4.368 -0.093 RESID 183 (S): C 173.333 173.333 174.653 -1.320 RESID 183 (S): CA 59.902 59.902 59.117 0.785 RESID 183 (S): CB 64.941 64.941 62.071 2.870 RESID 183 (S): H 7.796 7.796 7.659 0.137 RESID 184 (L): N 122.351 122.351 122.617 -0.266 RESID 184 (L): HA 4.392 4.392 4.594 -0.202 RESID 184 (L): C 176.250 176.250 176.819 -0.569 RESID 184 (L): CA 55.575 55.575 55.642 -0.067 RESID 184 (L): CB 42.081 42.081 43.247 -1.166 RESID 184 (L): H 8.092 8.092 8.114 -0.022 RESID 185 (G): N 108.871 108.871 107.441 1.430 RESID 185 (G): C 172.375 172.375 173.628 -1.253 RESID 185 (G): CA 44.380 44.380 44.842 -0.462 RESID 185 (G): H 7.960 7.960 7.701 0.259 RESID 186 (I): N 123.096 123.096 123.296 -0.200 RESID 186 (I): HA 3.841 3.841 4.367 -0.526 RESID 186 (I): C 175.350 175.350 175.788 -0.438 RESID 186 (I): CA 58.401 58.401 58.669 -0.268 RESID 186 (I): CB 35.456 35.456 35.173 0.283 RESID 186 (I): H 8.893 8.893 7.691 1.202 RESID 187 (N): N 127.167 127.167 126.552 0.615 RESID 187 (N): HA 4.353 4.353 5.104 -0.751 RESID 187 (N): C 175.849 175.849 177.085 -1.236 RESID 187 (N): CA 55.714 55.714 54.091 1.623 RESID 187 (N): CB 39.130 39.130 38.983 0.147 RESID 187 (N): H 8.580 8.580 8.234 0.346 RESID 188 (F): N 129.985 129.985 126.346 3.639 RESID 188 (F): HA 4.573 4.573 4.278 0.295 RESID 188 (F): C 175.578 175.578 177.428 -1.850 RESID 188 (F): CA 61.728 61.728 62.390 -0.662 RESID 188 (F): CB 39.432 39.432 39.453 -0.021 RESID 188 (F): H 9.361 9.361 8.553 0.808 RESID 189 (L): N 119.113 119.113 119.086 0.027 RESID 189 (L): HA 3.801 3.801 4.112 -0.311 RESID 189 (L): C 179.601 179.601 178.447 1.154 RESID 189 (L): CA 58.509 58.509 58.383 0.126 RESID 189 (L): CB 39.877 39.877 41.312 -1.435 RESID 189 (L): H 8.562 8.562 8.294 0.268 RESID 190 (Y): HA 3.917 3.917 3.978 -0.061 RESID 190 (Y): C 177.621 177.621 177.876 -0.255 RESID 190 (Y): CA 60.808 60.808 61.085 -0.277 RESID 190 (Y): CB 39.769 39.769 37.829 1.940 RESID 191 (A): N 120.352 120.352 121.299 -0.947 RESID 191 (A): HA 4.315 4.315 4.153 0.162 RESID 191 (A): C 180.252 180.252 179.045 1.207 RESID 191 (A): CA 55.182 55.182 54.823 0.359 RESID 191 (A): CB 19.142 19.142 18.558 0.584 RESID 191 (A): H 7.993 7.993 8.983 -0.990 RESID 192 (A): N 121.409 121.409 121.248 0.161 RESID 192 (A): HA 4.057 4.057 4.154 -0.097 RESID 192 (A): C 178.575 178.575 179.613 -1.038 RESID 192 (A): CA 55.185 55.185 55.600 -0.415 RESID 192 (A): CB 16.198 16.198 18.244 -2.046 RESID 192 (A): H 9.297 9.297 8.347 0.950 RESID 193 (T): N 116.996 116.996 114.363 2.633 RESID 193 (T): HA 3.833 3.833 4.222 -0.389 RESID 193 (T): CA 69.138 69.138 67.349 1.789 RESID 193 (T): CB 67.365 67.365 68.216 -0.851 RESID 193 (T): H 8.226 8.226 7.825 0.401 RESID 194 (H): N 120.296 120.296 121.845 -1.549 RESID 194 (H): HA 4.236 4.236 4.116 0.120 RESID 194 (H): C 175.962 175.962 176.943 -0.981 RESID 194 (H): CA 59.747 59.747 58.520 1.227 RESID 194 (H): CB 27.919 27.919 29.981 -2.062 RESID 194 (H): H 7.782 7.782 7.658 0.124 RESID 195 (A): N 121.290 121.290 122.735 -1.445 RESID 195 (A): HA 4.156 4.156 3.979 0.177 RESID 195 (A): CA 55.964 55.964 55.137 0.827 RESID 195 (A): CB 18.710 18.710 18.576 0.134 RESID 195 (A): H 8.690 8.690 8.559 0.131 RESID 196 (L): N 114.899 114.899 118.313 -3.414 RESID 196 (L): HA 4.170 4.170 4.090 0.080 RESID 196 (L): C 177.946 177.946 179.416 -1.470 RESID 196 (L): CA 56.228 56.228 57.484 -1.256 RESID 196 (L): CB 39.776 39.776 41.099 -1.323 RESID 196 (L): H 8.715 8.715 8.888 -0.173 RESID 197 (G): N 107.901 107.901 105.035 2.866 RESID 197 (G): C 178.641 178.641 175.828 2.813 RESID 197 (G): CA 47.567 47.567 46.710 0.857 RESID 197 (G): H 7.546 7.546 8.259 -0.713 RESID 198 (H): N 122.017 122.017 119.921 2.096 RESID 198 (H): HA 4.857 4.857 4.562 0.295 RESID 198 (H): C 179.874 179.874 178.234 1.640 RESID 198 (H): CA 58.522 58.522 57.501 1.021 RESID 198 (H): CB 27.546 27.546 29.529 -1.983 RESID 198 (H): H 7.196 7.196 7.555 -0.359 RESID 199 (S): N 118.486 118.486 115.103 3.383 RESID 199 (S): HA 4.490 4.490 4.524 -0.034 RESID 199 (S): C 174.493 174.493 175.495 -1.002 RESID 199 (S): CA 58.173 58.173 60.812 -2.639 RESID 199 (S): CB 63.589 63.589 63.147 0.442 RESID 199 (S): H 7.884 7.884 7.798 0.086 RESID 200 (L): N 114.686 114.686 117.805 -3.119 RESID 200 (L): C 177.720 177.720 177.205 0.515 RESID 200 (L): CA 54.837 54.837 54.461 0.376 RESID 200 (L): CB 42.357 42.357 41.910 0.447 RESID 200 (L): H 7.108 7.108 7.016 0.092 RESID 201 (G): N 108.363 108.363 106.422 1.941 RESID 201 (G): C 174.008 174.008 174.924 -0.916 RESID 201 (G): CA 44.414 44.414 45.495 -1.081 RESID 201 (G): H 8.195 8.195 7.691 0.504 RESID 202 (M): N 119.635 119.635 120.696 -1.061 RESID 202 (M): HA 4.473 4.473 4.503 -0.030 RESID 202 (M): C 176.593 176.593 176.076 0.517 RESID 202 (M): CA 54.500 54.500 55.003 -0.503 RESID 202 (M): CB 32.161 32.161 32.411 -0.250 RESID 202 (M): H 8.182 8.182 7.471 0.711 RESID 203 (G): N 109.749 109.749 108.110 1.639 RESID 203 (G): C 174.042 174.042 173.502 0.540 RESID 203 (G): CA 43.004 43.004 43.265 -0.261 RESID 203 (G): H 8.405 8.405 8.287 0.118 RESID 204 (H): N 115.732 115.732 118.219 -2.487 RESID 204 (H): HA 5.400 5.400 4.701 0.699 RESID 204 (H): C 174.430 174.430 174.691 -0.261 RESID 204 (H): CA 54.814 54.814 56.680 -1.866 RESID 204 (H): CB 29.826 29.826 30.217 -0.391 RESID 204 (H): H 8.364 8.364 8.618 -0.254 RESID 205 (S): N 115.484 115.484 116.463 -0.979 RESID 205 (S): HA 4.766 4.766 4.573 0.193 RESID 205 (S): C 173.611 173.611 174.942 -1.331 RESID 205 (S): CA 54.729 54.729 57.612 -2.883 RESID 205 (S): CB 65.855 65.855 65.266 0.589 RESID 205 (S): H 7.231 7.231 8.402 -1.171 RESID 206 (S): N 119.263 119.263 118.148 1.115 RESID 206 (S): HA 3.701 3.701 4.939 -1.238 RESID 206 (S): C 173.635 173.635 175.110 -1.475 RESID 206 (S): CA 63.846 63.846 59.704 4.142 RESID 206 (S): CB 63.764 63.764 63.805 -0.041 RESID 206 (S): H 8.289 8.289 9.023 -0.734 RESID 207 (D): N 126.646 126.646 123.982 2.664 RESID 207 (D): HA 4.929 4.929 4.684 0.245 RESID 207 (D): C 174.614 174.614 175.294 -0.680 RESID 207 (D): CA 51.272 51.272 52.901 -1.629 RESID 207 (D): CB 41.288 41.288 41.519 -0.231 RESID 207 (D): H 8.541 8.541 8.100 0.441 RESID 208 (P): HA 3.787 3.787 3.363 0.424 RESID 208 (P): C 177.467 177.467 175.591 1.876 RESID 208 (P): CA 62.836 62.836 64.004 -1.168 RESID 208 (P): CB 31.597 31.597 32.166 -0.569 RESID 209 (N): N 116.020 116.020 112.910 3.110 RESID 209 (N): HA 4.641 4.641 4.644 -0.003 RESID 209 (N): C 174.695 174.695 173.653 1.042 RESID 209 (N): CA 53.220 53.220 50.931 2.289 RESID 209 (N): CB 39.110 39.110 37.704 1.406 RESID 209 (N): H 8.350 8.350 7.957 0.393 RESID 210 (A): N 124.892 124.892 121.149 3.743 RESID 210 (A): HA 4.095 4.095 4.536 -0.441 RESID 210 (A): C 179.495 179.495 178.097 1.398 RESID 210 (A): CA 52.054 52.054 50.429 1.625 RESID 210 (A): CB 19.199 19.199 20.398 -1.199 RESID 210 (A): H 8.193 8.193 7.282 0.911 RESID 211 (V): N 130.402 130.402 124.088 6.314 RESID 211 (V): HA 4.263 4.263 4.002 0.261 RESID 211 (V): C 179.408 179.408 176.329 3.079 RESID 211 (V): CA 65.052 65.052 64.997 0.055 RESID 211 (V): CB 30.983 30.983 32.222 -1.239 RESID 211 (V): H 11.592 11.592 8.643 2.949 RESID 212 (M): N 113.285 113.285 116.725 -3.440 RESID 212 (M): C 176.996 176.996 174.836 2.160 RESID 212 (M): CA 53.614 53.614 54.194 -0.580 RESID 212 (M): CB 26.975 26.975 32.466 -5.491 RESID 212 (M): H 7.724 7.724 7.781 -0.057 RESID 213 (Y): N 129.919 129.919 123.559 6.360 RESID 213 (Y): HA 5.696 5.696 4.514 1.182 RESID 213 (Y): C 178.411 178.411 175.826 2.585 RESID 213 (Y): CA 57.131 57.131 57.506 -0.375 RESID 213 (Y): CB 39.167 39.167 38.187 0.980 RESID 213 (Y): H 7.902 7.902 7.427 0.475 RESID 214 (P): HA 3.475 3.475 4.495 -1.020 RESID 214 (P): C 177.694 177.694 176.557 1.137 RESID 214 (P): CA 66.028 66.028 64.469 1.559 RESID 214 (P): CB 32.823 32.823 31.458 1.365 RESID 215 (T): N 104.450 104.450 110.741 -6.291 RESID 215 (T): HA 4.444 4.444 4.344 0.100 RESID 215 (T): C 173.429 173.429 174.006 -0.577 RESID 215 (T): CA 60.528 60.528 61.839 -1.310 RESID 215 (T): CB 69.614 69.614 68.546 1.068 RESID 215 (T): H 6.407 6.407 7.402 -0.995 RESID 216 (Y): N 124.618 124.618 120.633 3.985 RESID 216 (Y): HA 4.232 4.232 4.137 0.095 RESID 216 (Y): C 175.669 175.669 175.653 0.016 RESID 216 (Y): CA 58.587 58.587 59.024 -0.437 RESID 216 (Y): CB 40.891 40.891 38.369 2.522 RESID 216 (Y): H 8.331 8.331 7.540 0.791 RESID 217 (G): N 116.089 116.089 112.719 3.370 RESID 217 (G): C 173.560 173.560 173.079 0.481 RESID 217 (G): CA 45.318 45.318 45.456 -0.138 RESID 217 (G): H 7.695 7.695 8.480 -0.785 RESID 218 (N): N 120.167 120.167 118.136 2.031 RESID 218 (N): HA 4.666 4.666 4.829 -0.163 RESID 218 (N): C 175.343 175.343 176.185 -0.842 RESID 218 (N): CA 53.615 53.615 53.097 0.518 RESID 218 (N): CB 38.546 38.546 40.125 -1.579 RESID 218 (N): H 8.237 8.237 8.687 -0.450 RESID 219 (G): N 109.322 109.322 110.162 -0.840 RESID 219 (G): C 172.842 172.842 173.419 -0.577 RESID 219 (G): CA 44.718 44.718 44.945 -0.227 RESID 219 (G): H 8.027 8.027 8.140 -0.113 RESID 220 (D): N 123.006 123.006 122.318 0.688 RESID 220 (D): H 8.273 8.273 8.355 -0.082 RESID 221 (P): C 177.138 177.138 176.631 0.507 RESID 221 (P): CA 57.063 57.063 62.817 -5.754 RESID 221 (P): CB 31.696 31.696 32.922 -1.226 RESID 222 (Q): N 116.718 116.718 118.949 -2.231 RESID 222 (Q): HA 4.336 4.336 4.283 0.053 RESID 222 (Q): C 176.321 176.321 176.370 -0.049 RESID 222 (Q): CA 57.143 57.143 58.104 -0.961 RESID 222 (Q): CB 29.497 29.497 29.228 0.269 RESID 222 (Q): H 8.240 8.240 8.533 -0.293 RESID 223 (N): N 118.368 118.368 115.191 3.177 RESID 223 (N): HA 4.916 4.916 4.808 0.108 RESID 223 (N): C 173.271 173.271 174.412 -1.141 RESID 223 (N): CA 52.596 52.596 53.117 -0.521 RESID 223 (N): CB 39.215 39.215 39.690 -0.475 RESID 223 (N): H 7.946 7.946 8.094 -0.148 RESID 224 (F): N 118.429 118.429 119.901 -1.472 RESID 224 (F): HA 4.451 4.451 4.150 0.301 RESID 224 (F): C 172.897 172.897 173.416 -0.519 RESID 224 (F): CA 58.409 58.409 58.621 -0.212 RESID 224 (F): CB 39.701 39.701 38.552 1.149 RESID 224 (F): H 6.992 6.992 7.945 -0.953 RESID 225 (K): N 121.714 121.714 125.104 -3.390 RESID 225 (K): HA 4.430 4.430 3.752 0.678 RESID 225 (K): C 174.664 174.664 174.556 0.108 RESID 225 (K): CA 54.312 54.312 53.806 0.506 RESID 225 (K): CB 34.727 34.727 35.062 -0.334 RESID 225 (K): H 7.709 7.709 7.686 0.023 RESID 226 (L): N 119.026 119.026 121.333 -2.307 RESID 226 (L): HA 4.140 4.140 3.847 0.293 RESID 226 (L): C 177.495 177.495 176.796 0.699 RESID 226 (L): CA 55.599 55.599 55.040 0.559 RESID 226 (L): CB 41.281 41.281 41.885 -0.604 RESID 226 (L): H 8.015 8.015 7.985 0.030 RESID 227 (S): N 120.320 120.320 115.840 4.480 RESID 227 (S): HA 4.600 4.600 4.446 0.154 RESID 227 (S): C 175.492 175.492 175.031 0.461 RESID 227 (S): CA 57.239 57.239 57.507 -0.268 RESID 227 (S): CB 66.278 66.278 65.002 1.276 RESID 227 (S): H 9.654 9.654 7.815 1.839 RESID 228 (Q): N 127.511 127.511 124.123 3.388 RESID 228 (Q): HA 4.694 4.694 3.933 0.761 RESID 228 (Q): H 8.248 8.248 9.056 -0.808 RESID 229 (D): N 124.358 124.358 118.605 5.753 RESID 229 (D): HA 4.374 4.374 4.394 -0.020 RESID 229 (D): C 178.793 178.793 178.223 0.570 RESID 229 (D): CA 58.142 58.142 56.693 1.449 RESID 229 (D): CB 43.242 43.242 40.479 2.763 RESID 229 (D): H 8.138 8.138 8.420 -0.282 RESID 230 (D): N 119.694 119.694 120.365 -0.671 RESID 230 (D): HA 4.422 4.422 4.514 -0.092 RESID 230 (D): C 177.736 177.736 178.534 -0.798 RESID 230 (D): CA 57.922 57.922 58.412 -0.490 RESID 230 (D): CB 43.236 43.236 41.104 2.132 RESID 230 (D): H 7.393 7.393 7.359 0.034 RESID 231 (I): N 120.364 120.364 119.986 0.378 RESID 231 (I): HA 3.665 3.665 3.731 -0.066 RESID 231 (I): C 177.631 177.631 177.652 -0.021 RESID 231 (I): CA 65.499 65.499 65.566 -0.067 RESID 231 (I): CB 38.513 38.513 37.964 0.549 RESID 231 (I): H 8.115 8.115 8.009 0.106 RESID 232 (K): N 119.156 119.156 120.475 -1.319 RESID 232 (K): HA 4.114 4.114 4.096 0.018 RESID 232 (K): C 180.574 180.574 179.139 1.435 RESID 232 (K): CA 59.560 59.560 59.462 0.098 RESID 232 (K): CB 31.797 31.797 31.717 0.080 RESID 232 (K): H 8.607 8.607 8.490 0.117 RESID 233 (G): N 106.425 106.425 107.963 -1.538 RESID 233 (G): C 176.098 176.098 175.878 0.220 RESID 233 (G): CA 47.637 47.637 46.678 0.959 RESID 233 (G): H 8.075 8.075 7.633 0.442 RESID 234 (I): N 125.119 125.119 122.626 2.493 RESID 234 (I): C 178.231 178.231 177.731 0.500 RESID 234 (I): CA 61.593 61.593 63.297 -1.704 RESID 234 (I): CB 37.546 37.546 38.336 -0.790 RESID 234 (I): H 8.539 8.539 7.549 0.990 RESID 235 (Q): N 122.877 122.877 118.754 4.123 RESID 235 (Q): HA 4.357 4.357 4.063 0.294 RESID 235 (Q): C 180.105 180.105 178.254 1.851 RESID 235 (Q): CA 57.887 57.887 59.028 -1.141 RESID 235 (Q): CB 27.537 27.537 28.683 -1.146 RESID 235 (Q): H 8.296 8.296 8.595 -0.299 RESID 236 (K): N 123.678 123.678 118.607 5.071 RESID 236 (K): HA 4.082 4.082 4.266 -0.184 RESID 236 (K): C 178.169 178.169 177.820 0.349 RESID 236 (K): CA 59.376 59.376 58.731 0.645 RESID 236 (K): CB 31.978 31.978 32.146 -0.168 RESID 236 (K): H 8.024 8.024 7.701 0.323 RESID 237 (L): N 116.873 116.873 119.142 -2.269 RESID 237 (L): HA 3.987 3.987 4.259 -0.272 RESID 237 (L): C 177.893 177.893 178.156 -0.263 RESID 237 (L): CA 57.439 57.439 56.949 0.490 RESID 237 (L): CB 43.613 43.613 43.029 0.584 RESID 237 (L): H 6.888 6.888 7.419 -0.531 RESID 238 (Y): N 112.237 112.237 116.852 -4.615 RESID 238 (Y): HA 4.651 4.651 4.560 0.091 RESID 238 (Y): C 176.082 176.082 176.372 -0.290 RESID 238 (Y): CA 59.636 59.636 59.192 0.444 RESID 238 (Y): CB 41.398 41.398 39.543 1.855 RESID 238 (Y): H 7.445 7.445 8.793 -1.348 RESID 239 (G): N 110.906 110.906 107.057 3.849 RESID 239 (G): C 171.269 171.269 172.860 -1.591 RESID 239 (G): CA 43.886 43.886 45.468 -1.582 RESID 239 (G): H 8.443 8.443 7.633 0.810 RESID 240 (K): N 114.281 114.281 121.579 -7.298 RESID 240 (K): HA 4.738 4.738 4.624 0.114 RESID 240 (K): C 177.527 177.527 175.932 1.595 RESID 240 (K): CA 54.958 54.958 54.900 0.058 RESID 240 (K): CB 34.275 34.275 35.235 -0.960 RESID 240 (K): H 7.873 7.873 8.064 -0.191 RESID 241 (R): N 123.758 123.758 120.248 3.510 RESID 241 (R): HA 3.997 3.997 4.379 -0.382 RESID 241 (R): C 176.026 176.026 176.341 -0.315 RESID 241 (R): CA 57.492 57.492 56.760 0.732 RESID 241 (R): CB 30.371 30.371 30.938 -0.567 RESID 241 (R): H 7.742 7.742 8.441 -0.699 RESID 246 (K): HA 4.340 4.340 4.340 -0.000 RESID 246 (K): C 175.403 175.403 174.870 0.533 RESID 246 (K): CA 56.509 56.509 56.686 -0.177 RESID 246 (K): CB 32.858 32.858 33.411 -0.553 N HA C CA CB H RESID 3 (E): -3.201 -0.559 -1.337 -0.850 -0.465 -0.458 RESID 4 (A): 1.679 0.735 -1.234 -0.310 1.298 0.563 RESID 5 (G): 0.229 ----- -0.715 1.280 ----- -0.520 RESID 6 (G): 0.602 ----- 0.111 -0.022 ----- 0.444 RESID 7 (M): 0.079 -0.015 0.854 -0.144 -1.783 0.279 RESID 8 (S): 2.471 -0.210 -0.592 -0.381 1.696 0.364 RESID 9 (E): 0.660 0.136 -0.290 -0.385 -0.279 -0.102 RESID 10 (L): 1.997 ----- 0.404 -0.371 0.080 -0.244 RESID 11 (Q): 1.340 0.068 -0.616 0.315 -0.175 0.195 RESID 12 (W): -0.034 0.103 0.285 -0.128 -0.484 0.233 RESID 13 (E): 2.463 ----- 0.428 0.197 -0.650 -0.175 RESID 14 (Q): 0.924 0.307 0.718 -0.059 -0.856 -0.341 RESID 15 (A): 1.867 0.262 -0.101 -0.415 0.559 0.678 RESID 16 (Q): -0.479 -0.324 -0.603 1.281 -0.361 0.613 RESID 17 (D): -0.581 0.134 -0.992 -0.273 1.267 -0.628 RESID 18 (Y): 2.817 0.044 0.713 0.495 1.446 0.088 RESID 19 (L): -1.204 0.077 2.697 0.730 -0.606 0.979 RESID 20 (K): 4.669 -0.015 -0.230 0.318 0.074 1.183 RESID 21 (R): -0.214 -0.530 -0.382 0.656 -0.065 0.170 RESID 22 (F): -8.507 0.677 -0.951 -2.153 0.113 0.509 RESID 23 (Y): 0.200 ----- -3.217 -2.199 0.103 0.269 RESID 24 (L): 4.236 -0.173 1.616 0.272 -6.076 -0.448 RESID 25 (Y): 0.453 -0.350 0.524 0.642 -0.766 -0.152 RESID 26 (D): 1.914 -0.497 -0.694 -1.299 0.244 -0.735 RESID 27 (S): ----- ----- -0.538 -1.009 0.076 ----- RESID 28 (E): 2.710 0.037 -0.330 -0.410 0.003 -0.224 RESID 29 (T): -0.479 -0.008 0.336 -1.443 0.072 -0.032 RESID 30 (K): ----- 0.083 ----- ----- ----- 0.181 RESID 31 (N): ----- -0.307 ----- ----- -1.956 ----- RESID 32 (A): 3.327 0.202 -0.013 -1.189 -0.451 -0.080 RESID 33 (N): 1.251 0.149 -0.327 -0.578 0.546 -0.352 RESID 34 (S): 1.698 0.274 -0.980 -1.242 1.351 -0.248 RESID 35 (L): 2.191 -0.816 -0.211 0.987 -0.862 0.780 RESID 36 (E): 0.455 0.022 -0.663 0.204 0.298 0.454 RESID 37 (A): -1.771 0.013 1.705 0.468 -0.175 0.381 RESID 38 (K): -0.094 0.205 -0.997 -0.883 -0.431 0.095 RESID 39 (L): 2.873 -0.084 0.116 0.002 -0.898 0.334 RESID 40 (K): -0.540 0.704 0.955 -0.051 -0.497 0.489 RESID 41 (E): 2.963 -0.068 -0.035 0.721 0.945 0.021 RESID 42 (M): 3.967 -0.296 0.091 0.913 -2.299 0.044 RESID 43 (Q): 1.800 -0.266 -1.274 1.225 -1.208 1.214 RESID 44 (K): -0.308 -0.225 1.310 1.303 0.262 0.871 RESID 45 (F): 3.271 -0.456 0.504 2.018 0.439 0.663 RESID 46 (F): -2.876 0.028 -2.001 0.885 -0.778 -0.149 RESID 47 (G): 2.897 ----- 0.614 1.567 ----- -0.467 RESID 48 (L): 2.798 0.291 -1.856 -1.720 0.634 1.145 RESID 49 (P): ----- -0.152 -0.150 -0.405 -0.931 ----- RESID 50 (I): 9.903 0.102 1.328 -1.229 -0.717 0.595 RESID 51 (T): -2.513 0.066 1.177 0.964 1.237 0.189 RESID 52 (G): 2.194 ----- -3.155 0.617 ----- 0.774 RESID 53 (M): -0.581 -0.689 0.114 -0.671 -0.604 0.708 RESID 54 (L): 0.517 -0.817 0.632 -0.551 -2.076 -0.531 RESID 55 (N): -6.126 0.161 1.012 -1.955 1.428 -1.996 RESID 56 (S): 5.602 0.235 0.297 -1.741 -0.067 -0.137 RESID 57 (R): 2.362 -0.337 -0.209 -0.011 -0.807 -0.735 RESID 58 (V): -1.660 -0.182 -0.582 0.002 1.017 -0.423 RESID 59 (I): 0.640 -0.243 -0.447 1.427 -0.068 -0.723 RESID 60 (E): -0.785 -0.168 0.798 -0.370 -0.021 0.461 RESID 61 (I): -0.728 -0.233 2.011 -0.711 -1.175 -0.277 RESID 62 (M): 5.436 -0.402 -0.563 2.029 -0.359 0.459 RESID 63 (Q): 3.278 0.126 0.213 0.347 -0.864 0.270 RESID 64 (K): 0.258 0.037 0.539 1.338 -1.137 -0.204 RESID 65 (P): ----- -1.897 0.297 -0.069 -0.414 ----- RESID 66 (R): -5.102 -0.353 -0.144 0.567 2.736 -0.165 RESID 67 (C): 2.517 0.138 -1.050 -1.705 1.706 -1.057 RESID 68 (G): 1.230 ----- -0.970 1.154 ----- 0.495 RESID 69 (V): 6.699 -0.597 -0.437 3.770 0.007 1.488 RESID 70 (P): ----- 0.918 -1.112 1.013 -0.348 ----- RESID 71 (D): -1.409 -0.316 0.059 1.375 -0.994 -0.494 RESID 72 (V): -2.064 -0.052 -0.197 -1.302 -0.070 -0.916 RESID 73 (A): -4.124 -0.299 0.936 0.668 -0.918 0.152 RESID 74 (E): 0.736 -0.436 1.702 -0.292 -0.883 -0.272 RESID 75 (Y): 0.193 -0.125 0.992 1.014 -2.291 -0.083 RESID 76 (S): 0.122 -0.846 -0.739 0.200 -0.280 -0.983 RESID 77 (L): 4.466 0.125 0.799 0.522 1.251 -0.576 RESID 78 (F): -0.294 0.491 -1.301 -1.057 0.207 -0.326 RESID 79 (P): ----- 0.002 0.610 1.536 -0.766 ----- RESID 80 (N): -1.305 0.082 -0.374 -0.858 2.256 -0.392 RESID 81 (S): ----- 0.291 ----- -1.364 -0.042 ----- RESID 82 (P): ----- 0.110 -2.409 -0.750 -0.925 ----- RESID 83 (K): -3.885 -0.116 -1.882 -1.715 1.090 -0.177 RESID 84 (W): 1.848 -0.609 0.013 -1.204 0.256 -0.144 RESID 85 (T): -2.093 0.103 -0.267 -0.239 -0.536 0.202 RESID 86 (S): -2.305 0.312 -1.278 -1.922 0.490 -0.493 RESID 87 (K): 0.063 -0.090 ----- 0.087 -0.777 -0.171 RESID 88 (V): 0.782 -0.117 0.671 -0.380 -1.692 0.090 RESID 89 (V): 5.424 -0.051 0.977 0.357 -0.916 -0.104 RESID 90 (T): 3.273 0.196 0.879 -0.212 0.167 0.781 RESID 91 (Y): 2.561 0.360 -1.400 -0.599 1.256 0.562 RESID 92 (R): 0.347 0.113 -0.428 0.396 0.008 -0.259 RESID 93 (I): 1.755 0.241 -1.151 0.762 0.542 0.183 RESID 94 (V): -1.515 -0.085 -0.666 -0.716 0.356 0.607 RESID 95 (S): 0.890 0.012 -2.038 -0.146 0.912 -0.155 RESID 96 (Y): -4.376 -0.635 0.384 2.123 1.242 0.006 RESID 97 (T): ----- ----- ----- -3.411 -2.306 ----- RESID 98 (R): 3.225 0.149 0.960 -1.449 -0.542 0.176 RESID 99 (D): 3.817 -0.224 0.714 1.429 0.900 0.652 RESID 100 (L): -1.966 0.261 -0.818 -0.830 1.139 -0.646 RESID 102 (H): ----- 0.065 0.120 -0.688 -1.592 ----- RESID 103 (I): -2.696 0.329 0.141 -1.320 0.006 0.123 RESID 104 (T): 2.066 0.023 -0.873 -0.716 -0.484 -0.745 RESID 105 (V): 1.788 0.394 0.298 0.425 -0.230 -0.733 RESID 106 (D): 0.530 -0.117 1.405 0.845 -0.499 0.563 RESID 107 (R): 2.559 0.064 0.947 0.636 0.450 0.509 RESID 108 (L): 0.367 0.151 -0.052 0.312 -0.175 0.959 RESID 109 (V): 4.203 -0.262 -0.629 1.132 -0.030 0.805 RESID 110 (S): -3.412 0.183 -0.103 0.035 -0.119 -0.291 RESID 111 (K): 0.450 0.001 0.537 0.551 0.029 0.243 RESID 112 (A): 4.623 -0.286 0.402 1.329 0.477 0.943 RESID 113 (L): -4.576 -0.390 1.559 -0.425 -1.444 -0.631 RESID 114 (N): -1.139 0.054 -0.293 -0.763 0.131 -0.123 RESID 115 (M): 2.350 -0.050 -0.600 0.549 -0.797 0.059 RESID 116 (W): -1.543 0.221 0.566 0.395 1.245 -0.748 RESID 117 (G): -0.964 ----- -0.069 1.284 ----- 1.324 RESID 118 (K): -0.909 0.257 0.230 -0.340 -0.285 -0.057 RESID 119 (E): -4.318 0.525 2.400 -0.872 1.059 0.218 RESID 120 (I): -0.711 0.700 0.528 1.256 1.962 0.041 RESID 121 (P): ----- 0.263 -2.134 -1.281 -2.452 ----- RESID 122 (L): 2.551 0.054 -2.320 -0.996 2.623 -0.661 RESID 123 (H): 4.704 -0.094 -0.585 -0.566 0.512 -0.732 RESID 124 (F): -4.040 0.421 0.006 0.977 0.857 -0.337 RESID 125 (R): 0.038 -0.087 -2.580 -0.474 -0.256 -0.544 RESID 126 (K): 6.136 -0.801 0.241 0.521 -0.746 -0.116 RESID 127 (V): 5.526 0.312 0.727 -1.914 2.398 0.611 RESID 128 (V): -2.019 0.278 -0.684 0.661 0.099 0.433 RESID 129 (W): -1.562 -0.153 -2.046 -0.677 2.643 0.168 RESID 130 (G): -2.770 ----- -0.628 0.258 ----- -0.213 RESID 131 (T): 1.121 -0.393 -0.775 1.685 -0.674 -0.017 RESID 132 (A): 5.859 0.004 -1.248 -1.315 1.545 -0.444 RESID 133 (D): 3.856 -0.221 0.445 0.887 -1.346 0.044 RESID 134 (I): 4.189 -0.215 -0.737 -0.163 -0.302 1.147 RESID 135 (M): 0.519 0.003 0.636 0.525 -1.167 -1.638 RESID 136 (I): 0.976 0.673 -0.475 1.151 4.374 0.018 RESID 137 (G): -2.520 ----- -1.383 0.969 ----- 0.382 RESID 138 (F): 0.865 -0.120 1.448 1.602 0.252 -0.373 RESID 139 (A): -1.603 0.133 -1.141 -1.198 1.298 -0.210 RESID 140 (R): -2.119 0.158 -2.063 -0.620 0.771 -0.005 RESID 141 (G): -0.675 ----- 0.290 -1.101 ----- -0.338 RESID 142 (A): -0.544 0.088 -0.714 0.434 -0.183 0.381 RESID 143 (H): 5.543 0.643 -1.919 -0.356 -1.853 0.867 RESID 144 (G): 5.406 ----- 0.397 1.395 ----- -2.356 RESID 145 (D): -1.646 -0.195 0.614 -0.982 -2.166 -0.442 RESID 146 (S): 9.353 -0.283 -1.700 0.670 -0.948 -0.019 RESID 147 (Y): 0.065 0.486 -3.230 -3.843 -0.209 -0.915 RESID 148 (P): ----- 0.365 3.078 0.806 -1.348 ----- RESID 149 (F): -2.046 ----- 0.754 -0.583 -1.165 -0.454 RESID 150 (D): -0.839 0.432 0.525 -0.595 2.342 -0.986 RESID 151 (G): 1.041 ----- -1.776 -0.814 ----- 0.912 RESID 152 (P): ----- -0.082 1.546 0.643 -0.645 ----- RESID 153 (G): 5.551 ----- 0.902 -0.891 ----- 3.363 RESID 154 (N): 0.501 -0.142 -0.542 2.171 -2.000 0.850 RESID 155 (T): 7.622 1.415 3.538 -1.430 2.481 1.225 RESID 156 (L): -2.051 0.300 0.216 0.300 0.202 -0.309 RESID 157 (A): -0.126 0.137 0.924 -0.726 1.887 -0.281 RESID 158 (H): -6.070 -0.240 -2.325 1.754 -1.940 0.646 RESID 159 (A): -7.605 0.589 -1.276 0.577 2.421 -2.216 RESID 160 (F): -0.946 -0.299 -0.001 2.120 0.574 0.030 RESID 161 (A): 1.955 -0.172 -0.161 1.905 -3.544 -0.303 RESID 162 (P): ----- -0.928 -2.284 1.902 1.711 ----- RESID 163 (G): -2.813 ----- -1.324 -0.958 ----- -1.647 RESID 165 (G): -5.023 ----- 3.098 -0.671 ----- 1.133 RESID 166 (L): ----- -0.032 -1.066 0.017 -0.445 ----- RESID 167 (G): -0.649 ----- -0.220 2.516 ----- 0.320 RESID 168 (G): 14.003 ----- -1.816 1.209 ----- -0.502 RESID 169 (D): 3.611 ----- 0.067 2.425 -2.798 0.791 RESID 170 (A): -0.686 0.261 -0.771 0.281 1.084 -0.032 RESID 171 (H): -1.246 0.189 -1.088 -2.695 1.244 0.580 RESID 172 (F): -0.677 -0.110 -0.339 0.227 0.221 -0.287 RESID 173 (D): 1.128 -0.640 0.862 1.543 0.081 -0.830 RESID 174 (E): 5.491 ----- -0.673 -1.522 1.024 0.996 RESID 175 (D): -1.273 0.188 0.080 0.638 -1.312 0.302 RESID 176 (E): -1.636 ----- -0.677 -1.598 -4.337 -0.929 RESID 177 (R): 3.245 0.392 0.242 -1.139 -1.256 -0.509 RESID 178 (W): 5.046 -0.386 -0.217 1.146 -0.675 0.417 RESID 179 (T): -2.618 0.301 0.463 -1.623 1.379 0.361 RESID 180 (D): -1.920 -0.412 -2.040 -2.195 -0.314 -0.354 RESID 181 (G): 2.559 ----- -1.136 0.861 ----- -0.101 RESID 182 (S): 0.203 -0.038 0.242 -0.129 0.198 0.203 RESID 183 (S): 1.190 -0.093 -1.320 0.785 2.870 0.137 RESID 184 (L): -0.266 -0.202 -0.569 -0.067 -1.166 -0.022 RESID 185 (G): 1.430 ----- -1.253 -0.462 ----- 0.259 RESID 186 (I): -0.200 -0.526 -0.438 -0.268 0.283 1.202 RESID 187 (N): 0.615 -0.751 -1.236 1.623 0.147 0.346 RESID 188 (F): 3.639 0.295 -1.850 -0.662 -0.021 0.808 RESID 189 (L): 0.027 -0.311 1.154 0.126 -1.435 0.268 RESID 190 (Y): ----- -0.061 -0.255 -0.277 1.940 ----- RESID 191 (A): -0.947 0.162 1.207 0.359 0.584 -0.990 RESID 192 (A): 0.161 -0.097 -1.038 -0.415 -2.046 0.950 RESID 193 (T): 2.633 -0.389 ----- 1.789 -0.851 0.401 RESID 194 (H): -1.549 0.120 -0.981 1.227 -2.062 0.124 RESID 195 (A): -1.445 0.177 ----- 0.827 0.134 0.131 RESID 196 (L): -3.414 0.080 -1.470 -1.256 -1.323 -0.173 RESID 197 (G): 2.866 ----- 2.813 0.857 ----- -0.713 RESID 198 (H): 2.096 0.295 1.640 1.021 -1.983 -0.359 RESID 199 (S): 3.383 -0.034 -1.002 -2.639 0.442 0.086 RESID 200 (L): -3.119 ----- 0.515 0.376 0.447 0.092 RESID 201 (G): 1.941 ----- -0.916 -1.081 ----- 0.504 RESID 202 (M): -1.061 -0.030 0.517 -0.503 -0.250 0.711 RESID 203 (G): 1.639 ----- 0.540 -0.261 ----- 0.118 RESID 204 (H): -2.487 0.699 -0.261 -1.866 -0.391 -0.254 RESID 205 (S): -0.979 0.193 -1.331 -2.883 0.589 -1.171 RESID 206 (S): 1.115 -1.238 -1.475 4.142 -0.041 -0.734 RESID 207 (D): 2.664 0.245 -0.680 -1.629 -0.231 0.441 RESID 208 (P): ----- 0.424 1.876 -1.168 -0.569 ----- RESID 209 (N): 3.110 -0.003 1.042 2.289 1.406 0.393 RESID 210 (A): 3.743 -0.441 1.398 1.625 -1.199 0.911 RESID 211 (V): 6.314 0.261 3.079 0.055 -1.239 2.949 RESID 212 (M): -3.440 ----- 2.160 -0.580 -5.491 -0.057 RESID 213 (Y): 6.360 1.182 2.585 -0.375 0.980 0.475 RESID 214 (P): ----- -1.020 1.137 1.559 1.365 ----- RESID 215 (T): -6.291 0.100 -0.577 -1.310 1.068 -0.995 RESID 216 (Y): 3.985 0.095 0.016 -0.437 2.522 0.791 RESID 217 (G): 3.370 ----- 0.481 -0.138 ----- -0.785 RESID 218 (N): 2.031 -0.163 -0.842 0.518 -1.579 -0.450 RESID 219 (G): -0.840 ----- -0.577 -0.227 ----- -0.113 RESID 220 (D): 0.688 ----- ----- ----- ----- -0.082 RESID 221 (P): ----- ----- 0.507 -5.754 -1.226 ----- RESID 222 (Q): -2.231 0.053 -0.049 -0.961 0.269 -0.293 RESID 223 (N): 3.177 0.108 -1.141 -0.521 -0.475 -0.148 RESID 224 (F): -1.472 0.301 -0.519 -0.212 1.149 -0.953 RESID 225 (K): -3.390 0.678 0.108 0.506 -0.334 0.023 RESID 226 (L): -2.307 0.293 0.699 0.559 -0.604 0.030 RESID 227 (S): 4.480 0.154 0.461 -0.268 1.276 1.839 RESID 228 (Q): 3.388 0.761 ----- ----- ----- -0.808 RESID 229 (D): 5.753 -0.020 0.570 1.449 2.763 -0.282 RESID 230 (D): -0.671 -0.092 -0.798 -0.490 2.132 0.034 RESID 231 (I): 0.378 -0.066 -0.021 -0.067 0.549 0.106 RESID 232 (K): -1.319 0.018 1.435 0.098 0.080 0.117 RESID 233 (G): -1.538 ----- 0.220 0.959 ----- 0.442 RESID 234 (I): 2.493 ----- 0.500 -1.704 -0.790 0.990 RESID 235 (Q): 4.123 0.294 1.851 -1.141 -1.146 -0.299 RESID 236 (K): 5.071 -0.184 0.349 0.645 -0.168 0.323 RESID 237 (L): -2.269 -0.272 -0.263 0.490 0.584 -0.531 RESID 238 (Y): -4.615 0.091 -0.290 0.444 1.855 -1.348 RESID 239 (G): 3.849 ----- -1.591 -1.582 ----- 0.810 RESID 240 (K): -7.298 0.114 1.595 0.058 -0.960 -0.191 RESID 241 (R): 3.510 -0.382 -0.315 0.732 -0.567 -0.699 RESID 246 (K): ----- -0.000 0.533 -0.177 -0.553 ----- DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 217 Average Difference: -0.717 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 249 Average Difference: -0.008 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 230 Average Difference: 0.094 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 235 Average Difference: 0.021 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 211 Average Difference: 0.088 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 218 Average Difference: -0.038 +/- 0.711 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.460 -0.153 RESID 2 (Q): C 176.492 176.492 175.077 1.415 RESID 2 (Q): CA 56.749 56.749 56.588 0.161 RESID 2 (Q): CB 28.654 28.654 29.433 -0.779 RESID 3 (E): N 121.668 121.668 122.810 -1.142 RESID 3 (E): HA 3.789 3.789 4.462 -0.673 RESID 3 (E): C 176.278 176.278 177.503 -1.225 RESID 3 (E): CA 57.059 57.059 57.276 -0.217 RESID 3 (E): CB 29.691 29.691 30.335 -0.644 RESID 3 (E): H 8.331 8.331 8.916 -0.585 RESID 4 (A): N 124.493 124.493 122.941 1.552 RESID 4 (A): HA 4.510 4.510 4.054 0.456 RESID 4 (A): C 178.428 178.428 179.520 -1.092 RESID 4 (A): CA 54.677 54.677 54.866 -0.189 RESID 4 (A): CB 18.709 18.709 18.048 0.661 RESID 4 (A): H 8.131 8.131 8.467 -0.336 RESID 5 (G): N 108.204 108.204 106.901 1.303 RESID 5 (G): C 174.858 174.858 175.668 -0.810 RESID 5 (G): CA 47.661 47.661 45.944 1.717 RESID 5 (G): H 8.279 8.279 8.669 -0.390 RESID 6 (G): N 108.820 108.820 108.487 0.333 RESID 6 (G): C 174.189 174.189 174.284 -0.095 RESID 6 (G): CA 44.413 44.413 43.813 0.600 RESID 6 (G): H 8.246 8.246 7.641 0.605 RESID 7 (M): N 119.938 119.938 119.451 0.487 RESID 7 (M): HA 4.659 4.659 4.542 0.117 RESID 7 (M): C 176.191 176.191 175.037 1.154 RESID 7 (M): CA 54.799 54.799 55.959 -1.160 RESID 7 (M): CB 33.046 33.046 34.297 -1.251 RESID 7 (M): H 8.005 8.005 7.629 0.376 RESID 8 (S): N 118.919 118.919 115.952 2.967 RESID 8 (S): HA 4.239 4.239 4.681 -0.442 RESID 8 (S): C 174.949 174.949 175.083 -0.134 RESID 8 (S): CA 58.160 58.160 57.341 0.819 RESID 8 (S): CB 65.440 65.440 65.103 0.337 RESID 8 (S): H 8.731 8.731 8.292 0.439 RESID 9 (E): N 122.442 122.442 122.146 0.296 RESID 9 (E): HA 4.321 4.321 4.132 0.189 RESID 9 (E): C 178.604 178.604 178.682 -0.078 RESID 9 (E): CA 59.467 59.467 59.440 0.027 RESID 9 (E): CB 29.176 29.176 29.618 -0.442 RESID 9 (E): H 8.901 8.901 8.740 0.161 RESID 10 (L): N 120.568 120.568 119.344 1.224 RESID 10 (L): C 179.307 179.307 178.512 0.795 RESID 10 (L): CA 57.480 57.480 58.187 -0.707 RESID 10 (L): CB 41.575 41.575 41.607 -0.032 RESID 10 (L): H 8.020 8.020 8.281 -0.261 RESID 11 (Q): N 119.930 119.930 118.239 1.691 RESID 11 (Q): HA 4.134 4.134 3.967 0.167 RESID 11 (Q): C 178.330 178.330 178.604 -0.274 RESID 11 (Q): CA 58.818 58.818 58.492 0.326 RESID 11 (Q): CB 27.864 27.864 28.262 -0.398 RESID 11 (Q): H 7.811 7.811 7.784 0.027 RESID 12 (W): N 121.031 121.031 121.455 -0.424 RESID 12 (W): HA 4.414 4.414 4.343 0.071 RESID 12 (W): C 178.874 178.874 178.023 0.851 RESID 12 (W): CA 60.507 60.507 60.042 0.465 RESID 12 (W): CB 29.387 29.387 29.517 -0.130 RESID 12 (W): H 8.205 8.205 7.704 0.501 RESID 13 (E): N 121.877 121.877 120.252 1.625 RESID 13 (E): C 179.425 179.425 178.830 0.595 RESID 13 (E): CA 60.037 60.037 59.479 0.558 RESID 13 (E): CB 28.922 28.922 29.726 -0.804 RESID 13 (E): H 8.434 8.434 8.463 -0.029 RESID 14 (Q): N 120.449 120.449 118.793 1.656 RESID 14 (Q): HA 4.238 4.238 3.800 0.438 RESID 14 (Q): C 179.210 179.210 177.922 1.288 RESID 14 (Q): CA 58.882 58.882 58.497 0.385 RESID 14 (Q): CB 27.750 27.750 28.289 -0.539 RESID 14 (Q): H 8.124 8.124 8.286 -0.162 RESID 15 (A): N 123.114 123.114 120.651 2.463 RESID 15 (A): HA 4.390 4.390 3.692 0.698 RESID 15 (A): C 179.352 179.352 179.113 0.239 RESID 15 (A): CA 54.965 54.965 55.456 -0.491 RESID 15 (A): CB 18.663 18.663 17.808 0.855 RESID 15 (A): H 8.344 8.344 7.512 0.832 RESID 16 (Q): N 117.718 117.718 117.585 0.133 RESID 16 (Q): HA 3.782 3.782 3.937 -0.155 RESID 16 (Q): C 177.719 177.719 178.054 -0.335 RESID 16 (Q): CA 60.281 60.281 58.774 1.507 RESID 16 (Q): CB 28.536 28.536 28.565 -0.029 RESID 16 (Q): H 8.500 8.500 7.558 0.942 RESID 17 (D): N 120.040 120.040 120.698 -0.658 RESID 17 (D): HA 4.536 4.536 4.418 0.118 RESID 17 (D): C 177.630 177.630 179.072 -1.442 RESID 17 (D): CA 57.805 57.805 57.787 0.018 RESID 17 (D): CB 41.864 41.864 40.598 1.266 RESID 17 (D): H 7.871 7.871 7.808 0.063 RESID 18 (Y): N 122.465 122.465 119.193 3.272 RESID 18 (Y): HA 4.190 4.190 4.317 -0.127 RESID 18 (Y): C 178.439 178.439 177.808 0.631 RESID 18 (Y): CA 61.846 61.846 58.555 3.291 RESID 18 (Y): CB 39.940 39.940 38.161 1.779 RESID 18 (Y): H 8.244 8.244 8.555 -0.311 RESID 19 (L): N 117.635 117.635 118.975 -1.340 RESID 19 (L): HA 4.132 4.132 4.077 0.055 RESID 19 (L): C 180.940 180.940 178.539 2.401 RESID 19 (L): CA 57.505 57.505 56.499 1.006 RESID 19 (L): CB 40.598 40.598 41.065 -0.467 RESID 19 (L): H 8.713 8.713 7.912 0.801 RESID 20 (K): N 124.594 124.594 117.885 6.709 RESID 20 (K): HA 4.084 4.084 4.073 0.011 RESID 20 (K): C 178.387 178.387 178.231 0.156 RESID 20 (K): CA 59.805 59.805 59.393 0.412 RESID 20 (K): CB 32.456 32.456 32.331 0.126 RESID 20 (K): H 8.815 8.815 7.700 1.115 RESID 21 (R): N 117.535 117.535 118.110 -0.575 RESID 21 (R): HA 3.719 3.719 4.454 -0.735 RESID 21 (R): C 178.498 178.498 178.425 0.073 RESID 21 (R): CA 59.244 59.244 57.839 1.405 RESID 21 (R): CB 29.441 29.441 29.698 -0.257 RESID 21 (R): H 7.810 7.810 7.388 0.422 RESID 22 (F): N 112.113 112.113 121.565 -9.452 RESID 22 (F): HA 4.911 4.911 4.061 0.850 RESID 22 (F): C 174.875 174.875 174.645 0.230 RESID 22 (F): CA 57.475 57.475 60.227 -2.752 RESID 22 (F): CB 39.169 39.169 39.434 -0.265 RESID 22 (F): H 8.010 8.010 7.661 0.349 RESID 23 (Y): N 116.187 116.187 118.979 -2.792 RESID 23 (Y): C 173.455 173.455 174.655 -1.200 RESID 23 (Y): CA 58.427 58.427 56.791 1.636 RESID 23 (Y): CB 39.529 39.529 38.093 1.436 RESID 23 (Y): H 7.680 7.680 7.448 0.232 RESID 24 (L): N 115.570 115.570 117.763 -2.193 RESID 24 (L): HA 4.150 4.150 4.031 0.119 RESID 24 (L): C 176.661 176.661 174.985 1.676 RESID 24 (L): CA 56.152 56.152 54.881 1.271 RESID 24 (L): CB 36.863 36.863 41.053 -4.190 RESID 24 (L): H 7.238 7.238 7.235 0.003 RESID 25 (Y): N 119.901 119.901 122.834 -2.933 RESID 25 (Y): HA 4.359 4.359 4.684 -0.325 RESID 25 (Y): C 173.784 173.784 175.029 -1.245 RESID 25 (Y): CA 58.247 58.247 57.668 0.579 RESID 25 (Y): CB 39.079 39.079 38.087 0.991 RESID 25 (Y): H 7.845 7.845 8.579 -0.734 RESID 26 (D): N 129.338 129.338 128.065 1.273 RESID 26 (D): HA 4.451 4.451 5.108 -0.657 RESID 26 (D): C 175.282 175.282 176.050 -0.768 RESID 26 (D): CA 52.433 52.433 54.079 -1.646 RESID 26 (D): CB 41.249 41.249 41.733 -0.484 RESID 26 (D): H 8.108 8.108 8.087 0.021 RESID 27 (S): C 175.204 175.204 176.106 -0.902 RESID 27 (S): CA 59.424 59.424 59.778 -0.354 RESID 27 (S): CB 63.535 63.535 63.640 -0.105 RESID 28 (E): N 122.058 122.058 120.595 1.463 RESID 28 (E): HA 4.325 4.325 4.301 0.024 RESID 28 (E): C 177.073 177.073 177.289 -0.216 RESID 28 (E): CA 57.212 57.212 57.685 -0.473 RESID 28 (E): CB 29.570 29.570 28.993 0.577 RESID 28 (E): H 8.255 8.255 8.716 -0.461 RESID 29 (T): N 114.161 114.161 114.686 -0.525 RESID 29 (T): HA 4.260 4.260 4.228 0.032 RESID 29 (T): C 174.591 174.591 173.917 0.674 RESID 29 (T): CA 61.976 61.976 63.237 -1.261 RESID 29 (T): CB 69.385 69.385 68.899 0.486 RESID 29 (T): H 7.498 7.498 7.633 -0.135 RESID 30 (K): HA 4.218 4.218 4.416 -0.198 RESID 30 (K): H 8.218 8.218 7.383 0.835 RESID 31 (N): HA 4.424 4.424 4.774 -0.350 RESID 31 (N): CB 39.133 39.133 41.292 -2.159 RESID 32 (A): N 126.484 126.484 123.427 3.057 RESID 32 (A): HA 4.296 4.296 4.232 0.064 RESID 32 (A): C 178.012 178.012 178.701 -0.689 RESID 32 (A): CA 53.760 53.760 54.862 -1.102 RESID 32 (A): CB 18.770 18.770 19.041 -0.271 RESID 32 (A): H 8.411 8.411 8.722 -0.311 RESID 33 (N): N 116.885 116.885 116.340 0.545 RESID 33 (N): HA 4.698 4.698 4.728 -0.030 RESID 33 (N): C 176.240 176.240 177.119 -0.879 RESID 33 (N): CA 54.187 54.187 54.853 -0.666 RESID 33 (N): CB 38.585 38.585 38.002 0.583 RESID 33 (N): H 8.309 8.309 8.517 -0.208 RESID 34 (S): N 116.836 116.836 117.166 -0.330 RESID 34 (S): HA 4.544 4.544 4.379 0.165 RESID 34 (S): C 175.253 175.253 175.914 -0.661 RESID 34 (S): CA 59.583 59.583 60.579 -0.996 RESID 34 (S): CB 63.919 63.919 63.136 0.783 RESID 34 (S): H 8.115 8.115 7.928 0.187 RESID 35 (L): N 125.355 125.355 122.459 2.896 RESID 35 (L): HA 3.576 3.576 3.965 -0.389 RESID 35 (L): C 177.973 177.973 178.465 -0.492 RESID 35 (L): CA 58.497 58.497 58.452 0.045 RESID 35 (L): CB 40.692 40.692 41.339 -0.647 RESID 35 (L): H 8.312 8.312 7.637 0.675 RESID 36 (E): N 119.201 119.201 118.080 1.121 RESID 36 (E): HA 3.914 3.914 3.971 -0.057 RESID 36 (E): C 178.141 178.141 178.551 -0.410 RESID 36 (E): CA 59.659 59.659 59.524 0.135 RESID 36 (E): CB 29.313 29.313 29.104 0.209 RESID 36 (E): H 8.225 8.225 8.287 -0.062 RESID 37 (A): N 120.746 120.746 122.913 -2.167 RESID 37 (A): HA 4.079 4.079 4.017 0.062 RESID 37 (A): C 181.485 181.485 179.757 1.728 RESID 37 (A): CA 55.459 55.459 55.141 0.318 RESID 37 (A): CB 18.167 18.167 18.088 0.079 RESID 37 (A): H 7.917 7.917 7.660 0.257 RESID 38 (K): N 119.326 119.326 118.759 0.567 RESID 38 (K): HA 4.331 4.331 4.034 0.297 RESID 38 (K): C 177.946 177.946 179.118 -1.172 RESID 38 (K): CA 57.704 57.704 58.459 -0.755 RESID 38 (K): CB 31.800 31.800 32.193 -0.393 RESID 38 (K): H 8.216 8.216 8.102 0.114 RESID 39 (L): N 122.736 122.736 119.933 2.803 RESID 39 (L): HA 3.941 3.941 3.913 0.028 RESID 39 (L): C 178.819 178.819 178.706 0.113 RESID 39 (L): CA 58.081 58.081 57.338 0.743 RESID 39 (L): CB 40.628 40.628 41.461 -0.833 RESID 39 (L): H 8.666 8.666 8.050 0.616 RESID 40 (K): N 118.411 118.411 119.827 -1.416 RESID 40 (K): HA 4.638 4.638 3.846 0.792 RESID 40 (K): C 179.329 179.329 178.607 0.722 RESID 40 (K): CA 60.133 60.133 60.009 0.124 RESID 40 (K): CB 31.785 31.785 32.382 -0.597 RESID 40 (K): H 8.227 8.227 8.109 0.118 RESID 41 (E): N 121.329 121.329 117.850 3.479 RESID 41 (E): HA 4.093 4.093 4.074 0.019 RESID 41 (E): C 178.989 178.989 178.936 0.053 RESID 41 (E): CA 59.760 59.760 59.032 0.728 RESID 41 (E): CB 29.836 29.836 28.784 1.052 RESID 41 (E): H 7.718 7.718 7.782 -0.064 RESID 42 (M): N 123.817 123.817 118.544 5.273 RESID 42 (M): HA 4.107 4.107 4.161 -0.054 RESID 42 (M): C 177.719 177.719 177.793 -0.074 RESID 42 (M): CA 59.912 59.912 58.638 1.274 RESID 42 (M): CB 30.506 30.506 32.297 -1.791 RESID 42 (M): H 7.657 7.657 7.379 0.278 RESID 43 (Q): N 119.998 119.998 118.207 1.791 RESID 43 (Q): HA 3.805 3.805 3.989 -0.184 RESID 43 (Q): C 177.604 177.604 178.847 -1.243 RESID 43 (Q): CA 59.965 59.965 58.700 1.265 RESID 43 (Q): CB 26.555 26.555 27.721 -1.167 RESID 43 (Q): H 8.910 8.910 7.588 1.322 RESID 44 (K): N 119.165 119.165 119.605 -0.440 RESID 44 (K): HA 4.055 4.055 4.208 -0.153 RESID 44 (K): C 179.991 179.991 178.482 1.509 RESID 44 (K): CA 59.561 59.561 58.643 0.918 RESID 44 (K): CB 32.298 32.298 32.136 0.162 RESID 44 (K): H 8.507 8.507 7.525 0.982 RESID 45 (F): N 123.602 123.602 119.618 3.984 RESID 45 (F): HA 3.901 3.901 4.356 -0.455 RESID 45 (F): C 177.606 177.606 177.758 -0.152 RESID 45 (F): CA 63.034 63.034 61.052 1.982 RESID 45 (F): CB 39.866 39.866 39.468 0.398 RESID 45 (F): H 8.445 8.445 7.778 0.667 RESID 46 (F): N 112.715 112.715 117.143 -4.428 RESID 46 (F): HA 4.597 4.597 4.481 0.116 RESID 46 (F): C 175.285 175.285 176.809 -1.524 RESID 46 (F): CA 60.675 60.675 59.977 0.698 RESID 46 (F): CB 39.459 39.459 40.178 -0.719 RESID 46 (F): H 8.272 8.272 8.594 -0.322 RESID 47 (G): N 110.438 110.438 107.010 3.428 RESID 47 (G): C 174.935 174.935 174.657 0.278 RESID 47 (G): CA 47.011 47.011 45.206 1.806 RESID 47 (G): H 7.926 7.926 8.408 -0.482 RESID 48 (L): N 121.830 121.830 119.549 2.281 RESID 48 (L): HA 4.924 4.924 4.716 0.208 RESID 48 (L): C 174.009 174.009 176.058 -2.049 RESID 48 (L): CA 51.835 51.835 53.421 -1.586 RESID 48 (L): CB 41.463 41.463 40.927 0.536 RESID 48 (L): H 8.762 8.762 7.595 1.167 RESID 49 (P): HA 4.238 4.238 4.404 -0.166 RESID 49 (P): C 176.874 176.874 176.754 0.120 RESID 49 (P): CA 63.518 63.518 63.662 -0.144 RESID 49 (P): CB 31.079 31.079 31.843 -0.764 RESID 50 (I): N 126.859 126.859 117.905 8.954 RESID 50 (I): HA 4.101 4.101 4.017 0.084 RESID 50 (I): C 176.540 176.540 175.598 0.942 RESID 50 (I): CA 60.956 60.956 61.789 -0.833 RESID 50 (I): CB 36.393 36.393 37.146 -0.753 RESID 50 (I): H 8.548 8.548 7.813 0.735 RESID 51 (T): N 116.443 116.443 117.393 -0.950 RESID 51 (T): HA 4.584 4.584 4.425 0.159 RESID 51 (T): C 176.672 176.672 175.618 1.054 RESID 51 (T): CA 60.979 60.979 60.521 0.458 RESID 51 (T): CB 71.505 71.505 69.933 1.572 RESID 51 (T): H 8.001 8.001 7.753 0.248 RESID 52 (G): N 112.719 112.719 109.860 2.859 RESID 52 (G): C 170.609 170.609 174.325 -3.716 RESID 52 (G): CA 46.746 46.746 45.820 0.926 RESID 52 (G): H 9.499 9.499 8.402 1.097 RESID 53 (M): N 116.621 116.621 119.403 -2.782 RESID 53 (M): HA 4.023 4.023 4.548 -0.525 RESID 53 (M): C 174.695 174.695 174.341 0.354 RESID 53 (M): CA 53.460 53.460 54.926 -1.466 RESID 53 (M): CB 35.408 35.408 34.150 1.258 RESID 53 (M): H 7.993 7.993 7.558 0.435 RESID 54 (L): N 122.679 122.679 124.387 -1.708 RESID 54 (L): HA 3.751 3.751 4.435 -0.684 RESID 54 (L): C 174.784 174.784 174.112 0.672 RESID 54 (L): CA 55.301 55.301 55.172 0.129 RESID 54 (L): CB 42.010 42.010 42.647 -0.637 RESID 54 (L): H 7.940 7.940 8.413 -0.473 RESID 55 (N): N 115.797 115.797 117.358 -1.561 RESID 55 (N): HA 4.749 4.749 4.769 -0.020 RESID 55 (N): C 175.459 175.459 174.726 0.733 RESID 55 (N): CA 51.843 51.843 53.693 -1.850 RESID 55 (N): CB 40.357 40.357 38.842 1.515 RESID 55 (N): H 6.543 6.543 8.086 -1.543 RESID 56 (S): N 121.507 121.507 116.034 5.473 RESID 56 (S): HA 4.638 4.638 4.483 0.155 RESID 56 (S): C 175.727 175.727 175.560 0.167 RESID 56 (S): CA 57.932 57.932 59.618 -1.686 RESID 56 (S): CB 63.786 63.786 63.714 0.072 RESID 56 (S): H 8.213 8.213 8.004 0.209 RESID 57 (R): N 122.951 122.951 122.489 0.462 RESID 57 (R): HA 4.201 4.201 4.230 -0.029 RESID 57 (R): C 178.560 178.560 178.001 0.559 RESID 57 (R): CA 58.432 58.432 58.556 -0.124 RESID 57 (R): CB 29.105 29.105 30.332 -1.227 RESID 57 (R): H 7.895 7.895 8.596 -0.701 RESID 58 (V): N 118.778 118.778 119.740 -0.962 RESID 58 (V): HA 3.331 3.331 3.633 -0.302 RESID 58 (V): C 177.370 177.370 177.567 -0.197 RESID 58 (V): CA 66.382 66.382 65.987 0.395 RESID 58 (V): CB 32.209 32.209 31.741 0.467 RESID 58 (V): H 7.583 7.583 7.949 -0.366 RESID 59 (I): N 119.159 119.159 118.112 1.047 RESID 59 (I): HA 3.413 3.413 3.762 -0.349 RESID 59 (I): C 177.067 177.067 177.410 -0.343 RESID 59 (I): CA 63.633 63.633 63.243 0.390 RESID 59 (I): CB 36.696 36.696 36.959 -0.263 RESID 59 (I): H 7.323 7.323 7.943 -0.620 RESID 60 (E): N 119.367 119.367 120.685 -1.318 RESID 60 (E): HA 3.738 3.738 4.011 -0.273 RESID 60 (E): C 179.978 179.978 178.630 1.348 RESID 60 (E): CA 59.258 59.258 59.540 -0.282 RESID 60 (E): CB 29.388 29.388 28.680 0.708 RESID 60 (E): H 7.879 7.879 7.708 0.171 RESID 61 (I): N 118.816 118.816 116.491 2.325 RESID 61 (I): HA 3.439 3.439 4.006 -0.567 RESID 61 (I): C 179.033 179.033 176.581 2.452 RESID 61 (I): CA 64.838 64.838 63.279 1.559 RESID 61 (I): CB 36.899 36.899 38.101 -1.202 RESID 61 (I): H 7.246 7.246 7.155 0.091 RESID 62 (M): N 119.986 119.986 115.820 4.166 RESID 62 (M): HA 3.444 3.444 4.377 -0.933 RESID 62 (M): C 176.185 176.185 177.609 -1.424 RESID 62 (M): CA 59.014 59.014 56.914 2.100 RESID 62 (M): CB 31.250 31.250 32.546 -1.296 RESID 62 (M): H 7.835 7.835 7.282 0.553 RESID 63 (Q): N 116.163 116.163 114.990 1.173 RESID 63 (Q): HA 4.278 4.278 4.373 -0.095 RESID 63 (Q): C 176.727 176.727 176.521 0.206 RESID 63 (Q): CA 56.138 56.138 56.501 -0.363 RESID 63 (Q): CB 29.066 29.066 29.799 -0.733 RESID 63 (Q): H 7.454 7.454 7.675 -0.221 RESID 64 (K): N 121.430 121.430 121.653 -0.223 RESID 64 (K): HA 4.543 4.543 4.573 -0.030 RESID 64 (K): C 174.724 174.724 174.971 -0.247 RESID 64 (K): CA 55.517 55.517 53.802 1.715 RESID 64 (K): CB 31.597 31.597 32.466 -0.869 RESID 64 (K): H 7.483 7.483 7.530 -0.047 RESID 65 (P): HA 2.436 2.436 4.467 -2.031 RESID 65 (P): C 176.158 176.158 176.186 -0.028 RESID 65 (P): CA 62.888 62.888 63.116 -0.228 RESID 65 (P): CB 31.833 31.833 32.414 -0.581 RESID 66 (R): N 112.697 112.697 122.760 -10.063 RESID 66 (R): HA 4.408 4.408 4.587 -0.179 RESID 66 (R): C 174.478 174.478 174.211 0.267 RESID 66 (R): CA 54.636 54.636 56.276 -1.641 RESID 66 (R): CB 34.673 34.673 31.755 2.918 RESID 66 (R): H 8.146 8.146 8.671 -0.525 RESID 67 (C): N 121.740 121.740 117.068 4.672 RESID 67 (C): HA 4.440 4.440 4.516 -0.076 RESID 67 (C): C 175.659 175.659 175.260 0.399 RESID 67 (C): CA 59.195 59.195 57.520 1.675 RESID 67 (C): CB 30.206 30.206 31.137 -0.931 RESID 67 (C): H 7.757 7.757 8.040 -0.283 RESID 68 (G): N 116.217 116.217 114.328 1.889 RESID 68 (G): C 172.210 172.210 173.431 -1.221 RESID 68 (G): CA 46.559 46.559 45.059 1.500 RESID 68 (G): H 9.704 9.704 9.123 0.581 RESID 69 (V): N 126.372 126.372 121.339 5.033 RESID 69 (V): HA 3.831 3.831 4.404 -0.573 RESID 69 (V): C 173.538 173.538 173.695 -0.157 RESID 69 (V): CA 61.368 61.368 58.436 2.932 RESID 69 (V): CB 32.523 32.523 34.132 -1.609 RESID 69 (V): H 9.113 9.113 7.267 1.846 RESID 70 (P): HA 4.950 4.950 4.285 0.665 RESID 70 (P): C 175.019 175.019 175.916 -0.897 RESID 70 (P): CA 63.348 63.348 62.250 1.098 RESID 70 (P): CB 32.358 32.358 32.336 0.022 RESID 71 (D): N 118.986 118.986 119.738 -0.752 RESID 71 (D): HA 4.433 4.433 4.393 0.040 RESID 71 (D): C 175.166 175.166 176.599 -1.433 RESID 71 (D): CA 55.368 55.368 55.879 -0.511 RESID 71 (D): CB 39.864 39.864 41.242 -1.378 RESID 71 (D): H 8.054 8.054 7.607 0.447 RESID 72 (V): N 112.953 112.953 115.955 -3.002 RESID 72 (V): HA 4.296 4.296 4.173 0.122 RESID 72 (V): C 174.330 174.330 174.361 -0.031 RESID 72 (V): CA 59.645 59.645 60.918 -1.273 RESID 72 (V): CB 33.872 33.872 32.279 1.593 RESID 72 (V): H 6.430 6.430 6.744 -0.314 RESID 73 (A): N 125.869 125.869 128.115 -2.246 RESID 73 (A): HA 4.305 4.305 4.611 -0.306 RESID 73 (A): C 177.382 177.382 176.179 1.203 RESID 73 (A): CA 52.049 52.049 51.285 0.764 RESID 73 (A): CB 19.951 19.951 21.358 -1.407 RESID 73 (A): H 8.177 8.177 8.102 0.075 RESID 74 (E): N 120.724 120.724 119.600 1.124 RESID 74 (E): HA 4.103 4.103 4.425 -0.322 RESID 74 (E): C 176.246 176.246 174.290 1.956 RESID 74 (E): CA 56.792 56.792 56.758 0.034 RESID 74 (E): CB 29.785 29.785 31.061 -1.276 RESID 74 (E): H 8.381 8.381 8.402 -0.021 RESID 75 (Y): N 121.473 121.473 122.373 -0.900 RESID 75 (Y): HA 4.445 4.445 4.663 -0.218 RESID 75 (Y): C 175.633 175.633 175.165 0.468 RESID 75 (Y): CA 58.327 58.327 57.371 0.956 RESID 75 (Y): CB 38.413 38.413 39.645 -1.232 RESID 75 (Y): H 8.065 8.065 8.463 -0.398 RESID 76 (S): N 117.860 117.860 117.572 0.288 RESID 76 (S): HA 3.886 3.886 4.118 -0.232 RESID 76 (S): C 173.859 173.859 175.156 -1.297 RESID 76 (S): CA 58.250 58.250 58.574 -0.324 RESID 76 (S): CB 64.117 64.117 63.105 1.012 RESID 76 (S): H 7.748 7.748 8.666 -0.918 RESID 77 (L): N 123.789 123.789 119.709 4.080 RESID 77 (L): HA 4.146 4.146 3.845 0.301 RESID 77 (L): C 176.451 176.451 176.329 0.122 RESID 77 (L): CA 55.464 55.464 56.675 -1.211 RESID 77 (L): CB 41.957 41.957 41.616 0.341 RESID 77 (L): H 7.979 7.979 8.431 -0.452 RESID 78 (F): N 119.275 119.275 112.631 6.644 RESID 78 (F): HA 4.876 4.876 4.824 0.052 RESID 78 (F): C 173.844 173.844 173.055 0.789 RESID 78 (F): CA 55.372 55.372 54.742 0.630 RESID 78 (F): CB 39.164 39.164 37.921 1.243 RESID 78 (F): H 7.827 7.827 7.386 0.441 RESID 79 (P): HA 4.356 4.356 4.427 -0.071 RESID 79 (P): C 176.433 176.433 176.314 0.119 RESID 79 (P): CA 63.850 63.850 62.428 1.422 RESID 79 (P): CB 31.692 31.692 32.520 -0.828 RESID 80 (N): N 118.057 118.057 120.499 -2.442 RESID 80 (N): HA 4.647 4.647 4.493 0.154 RESID 80 (N): C 174.305 174.305 174.804 -0.499 RESID 80 (N): CA 52.860 52.860 54.084 -1.224 RESID 80 (N): CB 39.583 39.583 37.082 2.501 RESID 80 (N): H 8.068 8.068 8.563 -0.495 RESID 81 (S): HA 4.565 4.565 4.255 0.310 RESID 81 (S): CA 56.800 56.800 58.782 -1.982 RESID 81 (S): CB 63.128 63.128 63.897 -0.769 RESID 82 (P): HA 4.461 4.461 4.446 0.015 RESID 82 (P): C 174.589 174.589 176.405 -1.816 RESID 82 (P): CA 63.646 63.646 64.537 -0.891 RESID 82 (P): CB 31.254 31.254 32.291 -1.037 RESID 83 (K): N 114.578 114.578 118.225 -3.647 RESID 83 (K): HA 4.153 4.153 4.427 -0.274 RESID 83 (K): C 175.308 175.308 176.898 -1.590 RESID 83 (K): CA 54.407 54.407 55.874 -1.467 RESID 83 (K): CB 34.418 34.418 33.254 1.164 RESID 83 (K): H 7.356 7.356 7.683 -0.327 RESID 84 (W): N 122.455 122.455 120.050 2.405 RESID 84 (W): HA 4.020 4.020 4.685 -0.665 RESID 84 (W): C 177.636 177.636 176.717 0.919 RESID 84 (W): CA 57.471 57.471 56.938 0.533 RESID 84 (W): CB 30.318 30.318 27.940 2.378 RESID 84 (W): H 8.050 8.050 8.388 -0.338 RESID 85 (T): N 113.501 113.501 116.608 -3.107 RESID 85 (T): HA 4.573 4.573 4.488 0.085 RESID 85 (T): C 174.757 174.757 174.602 0.155 RESID 85 (T): CA 62.130 62.130 61.636 0.494 RESID 85 (T): CB 69.107 69.107 69.789 -0.682 RESID 85 (T): H 8.861 8.861 8.302 0.559 RESID 86 (S): N 117.270 117.270 117.895 -0.625 RESID 86 (S): HA 4.741 4.741 4.457 0.284 RESID 86 (S): C 173.457 173.457 174.833 -1.376 RESID 86 (S): CA 56.739 56.739 58.759 -2.020 RESID 86 (S): CB 64.717 64.717 64.138 0.579 RESID 86 (S): H 7.743 7.743 8.018 -0.275 RESID 87 (K): N 120.329 120.329 119.279 1.050 RESID 87 (K): HA 4.229 4.229 4.343 -0.114 RESID 87 (K): CA 57.592 57.592 57.386 0.206 RESID 87 (K): CB 32.123 32.123 32.387 -0.264 RESID 87 (K): H 8.285 8.285 8.380 -0.095 RESID 88 (V): N 117.531 117.531 117.679 -0.148 RESID 88 (V): HA 4.655 4.655 4.978 -0.323 RESID 88 (V): C 174.868 174.868 174.264 0.604 RESID 88 (V): CA 60.095 60.095 60.427 -0.332 RESID 88 (V): CB 33.695 33.695 35.529 -1.834 RESID 88 (V): H 7.428 7.428 7.406 0.022 RESID 89 (V): N 131.452 131.452 124.782 6.670 RESID 89 (V): HA 4.159 4.159 4.701 -0.542 RESID 89 (V): C 175.758 175.758 175.221 0.537 RESID 89 (V): CA 60.721 60.721 60.336 0.385 RESID 89 (V): CB 34.173 34.173 34.224 -0.051 RESID 89 (V): H 8.603 8.603 8.705 -0.102 RESID 90 (T): N 118.206 118.206 116.597 1.609 RESID 90 (T): HA 5.649 5.649 5.441 0.208 RESID 90 (T): C 174.579 174.579 173.404 1.175 RESID 90 (T): CA 58.959 58.959 59.200 -0.241 RESID 90 (T): CB 72.288 72.288 72.580 -0.292 RESID 90 (T): H 9.021 9.021 8.978 0.043 RESID 91 (Y): N 118.117 118.117 116.051 2.066 RESID 91 (Y): HA 5.698 5.698 5.502 0.196 RESID 91 (Y): C 171.233 171.233 172.879 -1.646 RESID 91 (Y): CA 55.432 55.432 55.731 -0.299 RESID 91 (Y): CB 42.260 42.260 41.110 1.150 RESID 91 (Y): H 8.555 8.555 8.105 0.450 RESID 92 (R): N 120.252 120.252 119.922 0.330 RESID 92 (R): HA 4.697 4.697 4.588 0.109 RESID 92 (R): C 173.932 173.932 174.455 -0.523 RESID 92 (R): CA 54.841 54.841 54.252 0.589 RESID 92 (R): CB 34.686 34.686 34.926 -0.240 RESID 92 (R): H 8.520 8.520 8.736 -0.216 RESID 93 (I): N 128.305 128.305 126.909 1.396 RESID 93 (I): HA 4.632 4.632 4.402 0.230 RESID 93 (I): C 175.468 175.468 176.440 -0.972 RESID 93 (I): CA 61.228 61.228 60.187 1.041 RESID 93 (I): CB 37.225 37.225 36.646 0.579 RESID 93 (I): H 8.886 8.886 8.785 0.101 RESID 94 (V): N 126.647 126.647 125.883 0.764 RESID 94 (V): HA 3.996 3.996 4.220 -0.224 RESID 94 (V): C 175.670 175.670 176.281 -0.611 RESID 94 (V): CA 63.414 63.414 63.104 0.310 RESID 94 (V): CB 33.019 33.019 32.442 0.577 RESID 94 (V): H 9.517 9.517 8.795 0.722 RESID 95 (S): N 113.398 113.398 113.890 -0.492 RESID 95 (S): HA 4.701 4.701 4.654 0.047 RESID 95 (S): C 170.684 170.684 172.424 -1.740 RESID 95 (S): CA 56.945 56.945 57.264 -0.319 RESID 95 (S): CB 65.276 65.276 65.166 0.110 RESID 95 (S): H 7.463 7.463 7.626 -0.163 RESID 96 (Y): N 116.512 116.512 119.016 -2.504 RESID 96 (Y): HA 4.264 4.264 4.617 -0.353 RESID 96 (Y): C 174.856 174.856 174.435 0.421 RESID 96 (Y): CA 58.637 58.637 56.516 2.121 RESID 96 (Y): CB 41.163 41.163 39.589 1.574 RESID 96 (Y): H 8.240 8.240 8.189 0.051 RESID 97 (T): CA 57.798 57.798 60.655 -2.857 RESID 97 (T): CB 67.420 67.420 69.582 -2.162 RESID 98 (R): N 128.156 128.156 124.728 3.428 RESID 98 (R): HA 4.325 4.325 4.142 0.183 RESID 98 (R): C 177.625 177.625 176.272 1.353 RESID 98 (R): CA 57.214 57.214 58.331 -1.117 RESID 98 (R): CB 29.480 29.480 29.733 -0.253 RESID 98 (R): H 8.914 8.914 8.697 0.217 RESID 99 (D): N 120.592 120.592 117.956 2.636 RESID 99 (D): HA 4.381 4.381 4.654 -0.273 RESID 99 (D): C 175.679 175.679 175.479 0.200 RESID 99 (D): CA 56.436 56.436 54.816 1.621 RESID 99 (D): CB 42.370 42.370 41.569 0.801 RESID 99 (D): H 8.708 8.708 8.408 0.300 RESID 100 (L): N 116.829 116.829 119.568 -2.739 RESID 100 (L): HA 4.956 4.956 4.698 0.258 RESID 100 (L): C 173.335 173.335 174.225 -0.890 RESID 100 (L): CA 51.037 51.037 51.972 -0.935 RESID 100 (L): CB 46.267 46.267 43.931 2.337 RESID 100 (L): H 6.916 6.916 7.243 -0.327 RESID 102 (H): HA 4.175 4.175 4.192 -0.017 RESID 102 (H): C 177.649 177.649 177.580 0.069 RESID 102 (H): CA 58.673 58.673 59.263 -0.590 RESID 102 (H): CB 28.434 28.434 30.121 -1.687 RESID 103 (I): N 115.170 115.170 118.321 -3.151 RESID 103 (I): HA 4.173 4.173 3.820 0.353 RESID 103 (I): C 177.214 177.214 177.135 0.079 RESID 103 (I): CA 63.165 63.165 64.064 -0.899 RESID 103 (I): CB 37.765 37.765 37.930 -0.165 RESID 103 (I): H 8.234 8.234 8.225 0.009 RESID 104 (T): N 119.374 119.374 117.521 1.853 RESID 104 (T): HA 4.045 4.045 3.969 0.076 RESID 104 (T): C 175.612 175.612 176.485 -0.873 RESID 104 (T): CA 66.568 66.568 67.273 -0.705 RESID 104 (T): CB 68.077 68.077 68.775 -0.698 RESID 104 (T): H 6.947 6.947 7.687 -0.740 RESID 105 (V): N 123.263 123.263 121.343 1.920 RESID 105 (V): HA 3.438 3.438 2.896 0.542 RESID 105 (V): C 177.322 177.322 177.048 0.274 RESID 105 (V): CA 67.947 67.947 67.298 0.649 RESID 105 (V): CB 31.269 31.269 31.522 -0.253 RESID 105 (V): H 7.407 7.407 7.870 -0.463 RESID 106 (D): N 119.972 119.972 119.560 0.412 RESID 106 (D): HA 4.322 4.322 4.472 -0.150 RESID 106 (D): C 179.747 179.747 178.380 1.367 RESID 106 (D): CA 58.235 58.235 57.187 1.048 RESID 106 (D): CB 40.362 40.362 40.906 -0.544 RESID 106 (D): H 8.627 8.627 7.837 0.790 RESID 107 (R): N 121.033 121.033 119.369 1.664 RESID 107 (R): HA 4.178 4.178 4.141 0.037 RESID 107 (R): C 179.485 179.485 178.501 0.984 RESID 107 (R): CA 59.580 59.580 58.712 0.868 RESID 107 (R): CB 30.208 30.208 29.380 0.828 RESID 107 (R): H 8.356 8.356 7.924 0.432 RESID 108 (L): N 121.463 121.463 120.770 0.693 RESID 108 (L): HA 4.305 4.305 4.190 0.115 RESID 108 (L): C 178.852 178.852 178.894 -0.042 RESID 108 (L): CA 57.882 57.882 57.593 0.289 RESID 108 (L): CB 41.315 41.315 41.245 0.070 RESID 108 (L): H 8.790 8.790 7.701 1.089 RESID 109 (V): N 120.233 120.233 116.815 3.418 RESID 109 (V): HA 3.400 3.400 3.672 -0.272 RESID 109 (V): C 177.019 177.019 177.655 -0.636 RESID 109 (V): CA 68.046 68.046 67.058 0.988 RESID 109 (V): CB 31.189 31.189 31.253 -0.064 RESID 109 (V): H 8.787 8.787 7.880 0.907 RESID 110 (S): N 112.862 112.862 116.076 -3.214 RESID 110 (S): HA 4.300 4.300 4.137 0.163 RESID 110 (S): C 176.770 176.770 176.850 -0.080 RESID 110 (S): CA 61.744 61.744 61.523 0.221 RESID 110 (S): CB 62.742 62.742 62.912 -0.170 RESID 110 (S): H 7.605 7.605 7.944 -0.339 RESID 111 (K): N 122.319 122.319 122.279 0.040 RESID 111 (K): HA 4.061 4.061 4.078 -0.017 RESID 111 (K): C 178.309 178.309 178.244 0.065 RESID 111 (K): CA 59.814 59.814 59.173 0.641 RESID 111 (K): CB 32.509 32.509 32.563 -0.054 RESID 111 (K): H 8.156 8.156 7.975 0.181 RESID 112 (A): N 124.147 124.147 120.342 3.805 RESID 112 (A): HA 4.099 4.099 4.307 -0.208 RESID 112 (A): C 179.445 179.445 178.791 0.654 RESID 112 (A): CA 55.226 55.226 54.009 1.217 RESID 112 (A): CB 19.974 19.974 19.404 0.570 RESID 112 (A): H 8.278 8.278 7.578 0.700 RESID 113 (L): N 116.195 116.195 120.361 -4.166 RESID 113 (L): HA 3.751 3.751 4.110 -0.359 RESID 113 (L): C 179.537 179.537 178.121 1.416 RESID 113 (L): CA 57.744 57.744 58.100 -0.356 RESID 113 (L): CB 40.555 40.555 42.008 -1.453 RESID 113 (L): H 8.021 8.021 8.579 -0.558 RESID 114 (N): N 116.570 116.570 117.847 -1.277 RESID 114 (N): HA 4.546 4.546 4.582 -0.036 RESID 114 (N): C 177.136 177.136 177.391 -0.255 RESID 114 (N): CA 55.764 55.764 56.037 -0.273 RESID 114 (N): CB 38.623 38.623 38.202 0.421 RESID 114 (N): H 8.212 8.212 8.332 -0.120 RESID 115 (M): N 122.055 122.055 119.294 2.761 RESID 115 (M): HA 4.010 4.010 3.966 0.044 RESID 115 (M): C 177.681 177.681 177.683 -0.002 RESID 115 (M): CA 59.445 59.445 59.110 0.335 RESID 115 (M): CB 31.616 31.616 32.274 -0.658 RESID 115 (M): H 7.937 7.937 7.623 0.314 RESID 116 (W): N 117.115 117.115 118.039 -0.924 RESID 116 (W): HA 4.518 4.518 4.246 0.272 RESID 116 (W): C 179.054 179.054 179.180 -0.126 RESID 116 (W): CA 59.511 59.511 59.087 0.423 RESID 116 (W): CB 30.873 30.873 29.573 1.300 RESID 116 (W): H 6.783 6.783 7.367 -0.584 RESID 117 (G): N 104.511 104.511 106.624 -2.113 RESID 117 (G): C 175.035 175.035 175.782 -0.747 RESID 117 (G): CA 46.997 46.997 46.348 0.649 RESID 117 (G): H 9.302 9.302 8.007 1.295 RESID 118 (K): N 118.580 118.580 119.861 -1.281 RESID 118 (K): HA 4.207 4.207 3.970 0.237 RESID 118 (K): C 177.235 177.235 177.462 -0.227 RESID 118 (K): CA 57.891 57.891 58.048 -0.157 RESID 118 (K): CB 31.905 31.905 32.382 -0.477 RESID 118 (K): H 7.940 7.940 7.817 0.123 RESID 119 (E): N 113.749 113.749 116.781 -3.032 RESID 119 (E): HA 4.838 4.838 4.343 0.495 RESID 119 (E): C 178.024 178.024 175.500 2.524 RESID 119 (E): CA 55.275 55.275 56.002 -0.727 RESID 119 (E): CB 30.686 30.686 29.998 0.688 RESID 119 (E): H 7.763 7.763 7.463 0.300 RESID 120 (I): N 111.144 111.144 113.247 -2.103 RESID 120 (I): HA 5.371 5.371 4.661 0.710 RESID 120 (I): C 174.033 174.033 174.245 -0.212 RESID 120 (I): CA 58.454 58.454 57.609 0.845 RESID 120 (I): CB 41.929 41.929 39.767 2.162 RESID 120 (I): H 7.518 7.518 7.510 0.008 RESID 121 (P): HA 4.662 4.662 4.435 0.227 RESID 121 (P): C 174.784 174.784 176.374 -1.590 RESID 121 (P): CA 62.015 62.015 63.053 -1.038 RESID 121 (P): CB 29.385 29.385 30.200 -0.815 RESID 122 (L): N 121.531 121.531 118.679 2.852 RESID 122 (L): HA 4.339 4.339 4.449 -0.110 RESID 122 (L): C 173.977 173.977 177.067 -3.090 RESID 122 (L): CA 54.558 54.558 54.673 -0.116 RESID 122 (L): CB 45.399 45.399 42.985 2.414 RESID 122 (L): H 6.847 6.847 7.363 -0.516 RESID 123 (H): N 121.054 121.054 116.530 4.524 RESID 123 (H): HA 4.607 4.607 4.699 -0.092 RESID 123 (H): C 172.820 172.820 173.642 -0.822 RESID 123 (H): CA 54.509 54.509 55.086 -0.577 RESID 123 (H): CB 33.110 33.110 32.859 0.251 RESID 123 (H): H 7.760 7.760 8.445 -0.685 RESID 124 (F): N 120.465 120.465 124.505 -4.040 RESID 124 (F): HA 5.834 5.834 5.527 0.307 RESID 124 (F): C 175.677 175.677 175.691 -0.014 RESID 124 (F): CA 56.292 56.292 55.469 0.823 RESID 124 (F): CB 41.822 41.822 41.355 0.466 RESID 124 (F): H 8.306 8.306 8.696 -0.390 RESID 125 (R): N 124.008 124.008 123.648 0.360 RESID 125 (R): HA 4.711 4.711 4.885 -0.174 RESID 125 (R): C 172.901 172.901 175.227 -2.326 RESID 125 (R): CA 54.274 54.274 54.843 -0.569 RESID 125 (R): CB 33.822 33.822 34.447 -0.625 RESID 125 (R): H 8.426 8.426 8.811 -0.385 RESID 126 (K): N 130.004 130.004 124.946 5.058 RESID 126 (K): HA 3.383 3.383 4.217 -0.834 RESID 126 (K): C 176.126 176.126 175.818 0.308 RESID 126 (K): CA 56.181 56.181 55.969 0.211 RESID 126 (K): CB 33.027 33.027 33.080 -0.053 RESID 126 (K): H 8.481 8.481 8.563 -0.082 RESID 127 (V): N 125.288 125.288 121.098 4.190 RESID 127 (V): HA 4.505 4.505 4.246 0.259 RESID 127 (V): C 175.565 175.565 174.754 0.811 RESID 127 (V): CA 59.949 59.949 61.489 -1.540 RESID 127 (V): CB 34.362 34.362 32.765 1.597 RESID 127 (V): H 8.721 8.721 8.181 0.540 RESID 128 (V): N 117.467 117.467 117.810 -0.343 RESID 128 (V): HA 4.329 4.329 4.110 0.219 RESID 128 (V): C 174.622 174.622 174.682 -0.060 RESID 128 (V): CA 62.118 62.118 60.806 1.312 RESID 128 (V): CB 32.510 32.510 31.829 0.681 RESID 128 (V): H 8.406 8.406 8.004 0.402 RESID 129 (W): N 119.986 119.986 122.094 -2.108 RESID 129 (W): HA 4.716 4.716 4.884 -0.168 RESID 129 (W): C 174.536 174.536 176.458 -1.922 RESID 129 (W): CA 55.917 55.917 56.723 -0.806 RESID 129 (W): CB 32.014 32.014 29.389 2.625 RESID 129 (W): H 7.435 7.435 7.315 0.120 RESID 130 (G): N 109.900 109.900 112.588 -2.688 RESID 130 (G): C 173.187 173.187 173.901 -0.714 RESID 130 (G): CA 44.480 44.480 44.464 0.016 RESID 130 (G): H 8.006 8.006 8.410 -0.404 RESID 131 (T): N 116.142 116.142 116.103 0.039 RESID 131 (T): HA 4.162 4.162 4.466 -0.304 RESID 131 (T): C 172.766 172.766 173.094 -0.328 RESID 131 (T): CA 63.212 63.212 61.547 1.665 RESID 131 (T): CB 69.308 69.308 70.196 -0.888 RESID 131 (T): H 8.233 8.233 8.145 0.088 RESID 132 (A): N 129.807 129.807 124.801 5.006 RESID 132 (A): HA 4.516 4.516 4.682 -0.166 RESID 132 (A): C 175.358 175.358 176.593 -1.235 RESID 132 (A): CA 49.366 49.366 49.864 -0.498 RESID 132 (A): CB 22.798 22.798 21.551 1.247 RESID 132 (A): H 7.962 7.962 8.524 -0.562 RESID 133 (D): N 122.896 122.896 120.164 2.732 RESID 133 (D): HA 4.421 4.421 4.479 -0.058 RESID 133 (D): C 177.314 177.314 177.168 0.146 RESID 133 (D): CA 57.919 57.919 56.396 1.523 RESID 133 (D): CB 40.471 40.471 41.253 -0.782 RESID 133 (D): H 8.251 8.251 8.290 -0.039 RESID 134 (I): N 125.472 125.472 122.706 2.766 RESID 134 (I): HA 4.143 4.143 4.419 -0.276 RESID 134 (I): C 174.201 174.201 175.202 -1.001 RESID 134 (I): CA 61.271 61.271 60.758 0.513 RESID 134 (I): CB 38.710 38.710 37.385 1.325 RESID 134 (I): H 8.802 8.802 8.316 0.486 RESID 135 (M): N 127.265 127.265 127.817 -0.552 RESID 135 (M): HA 5.192 5.192 5.311 -0.119 RESID 135 (M): C 176.206 176.206 175.544 0.662 RESID 135 (M): CA 53.626 53.626 52.602 1.024 RESID 135 (M): CB 32.639 32.639 33.684 -1.045 RESID 135 (M): H 7.418 7.418 8.408 -0.990 RESID 136 (I): N 125.440 125.440 123.194 2.246 RESID 136 (I): HA 5.589 5.589 4.897 0.692 RESID 136 (I): C 175.190 175.190 175.804 -0.614 RESID 136 (I): CA 60.108 60.108 58.880 1.228 RESID 136 (I): CB 40.940 40.940 36.963 3.977 RESID 136 (I): H 9.124 9.124 8.873 0.251 RESID 137 (G): N 112.211 112.211 114.613 -2.402 RESID 137 (G): C 170.855 170.855 171.795 -0.940 RESID 137 (G): CA 45.405 45.405 44.119 1.286 RESID 137 (G): H 8.594 8.594 8.162 0.432 RESID 138 (F): N 119.463 119.463 119.550 -0.087 RESID 138 (F): HA 5.496 5.496 5.081 0.415 RESID 138 (F): C 175.186 175.186 175.736 -0.550 RESID 138 (F): CA 55.995 55.995 57.505 -1.510 RESID 138 (F): CB 41.442 41.442 42.205 -0.763 RESID 138 (F): H 7.857 7.857 8.475 -0.618 RESID 139 (A): N 123.914 123.914 123.760 0.154 RESID 139 (A): HA 4.731 4.731 4.611 0.120 RESID 139 (A): C 174.613 174.613 175.087 -0.474 RESID 139 (A): CA 51.035 51.035 52.449 -1.414 RESID 139 (A): CB 22.472 22.472 20.557 1.915 RESID 139 (A): H 8.955 8.955 8.493 0.462 RESID 140 (R): N 118.339 118.339 120.463 -2.124 RESID 140 (R): HA 5.106 5.106 4.874 0.232 RESID 140 (R): C 176.201 176.201 178.238 -2.037 RESID 140 (R): CA 54.166 54.166 54.976 -0.810 RESID 140 (R): CB 33.469 33.469 32.920 0.549 RESID 140 (R): H 8.546 8.546 8.461 0.085 RESID 141 (G): N 108.916 108.916 108.653 0.263 RESID 141 (G): C 175.595 175.595 174.898 0.697 RESID 141 (G): CA 46.290 46.290 47.246 -0.956 RESID 141 (G): H 8.989 8.989 8.930 0.059 RESID 142 (A): N 121.448 121.448 121.234 0.214 RESID 142 (A): HA 4.408 4.408 4.321 0.087 RESID 142 (A): C 177.027 177.027 177.525 -0.498 RESID 142 (A): CA 53.277 53.277 52.236 1.041 RESID 142 (A): CB 17.964 17.964 18.006 -0.042 RESID 142 (A): H 8.642 8.642 8.064 0.578 RESID 143 (H): N 120.356 120.356 114.716 5.640 RESID 143 (H): HA 5.157 5.157 4.481 0.676 RESID 143 (H): C 174.303 174.303 176.044 -1.741 RESID 143 (H): CA 55.453 55.453 55.674 -0.221 RESID 143 (H): CB 27.791 27.791 29.523 -1.732 RESID 143 (H): H 8.990 8.990 7.949 1.041 RESID 144 (G): N 112.517 112.517 108.202 4.315 RESID 144 (G): C 173.758 173.758 173.079 0.679 RESID 144 (G): CA 46.095 46.095 44.769 1.326 RESID 144 (G): H 5.175 5.175 7.693 -2.518 RESID 145 (D): N 117.762 117.762 118.113 -0.351 RESID 145 (D): HA 4.698 4.698 4.683 0.015 RESID 145 (D): C 175.851 175.851 175.076 0.775 RESID 145 (D): CA 51.959 51.959 52.950 -0.991 RESID 145 (D): CB 41.799 41.799 42.302 -0.503 RESID 145 (D): H 7.096 7.096 7.364 -0.268 RESID 146 (S): N 125.540 125.540 115.438 10.102 RESID 146 (S): HA 4.204 4.204 4.238 -0.034 RESID 146 (S): C 172.319 172.319 174.028 -1.709 RESID 146 (S): CA 58.862 58.862 58.933 -0.071 RESID 146 (S): CB 62.933 62.933 63.288 -0.355 RESID 146 (S): H 8.261 8.261 8.550 -0.289 RESID 147 (Y): N 120.757 120.757 115.971 4.786 RESID 147 (Y): HA 4.822 4.822 4.304 0.518 RESID 147 (Y): C 170.372 170.372 174.005 -3.633 RESID 147 (Y): CA 53.268 53.268 56.585 -3.317 RESID 147 (Y): CB 38.296 38.296 36.650 1.646 RESID 147 (Y): H 7.450 7.450 8.234 -0.784 RESID 148 (P): HA 4.872 4.872 4.594 0.278 RESID 148 (P): C 179.009 179.009 176.424 2.585 RESID 148 (P): CA 63.375 63.375 62.502 0.873 RESID 148 (P): CB 30.909 30.909 32.518 -1.609 RESID 149 (F): N 120.514 120.514 119.397 1.117 RESID 149 (F): C 176.813 176.813 175.840 0.973 RESID 149 (F): CA 58.453 58.453 59.303 -0.850 RESID 149 (F): CB 38.573 38.573 38.422 0.151 RESID 149 (F): H 8.024 8.024 8.548 -0.524 RESID 150 (D): N 115.555 115.555 118.746 -3.191 RESID 150 (D): HA 4.839 4.839 3.943 0.896 RESID 150 (D): C 177.007 177.007 175.265 1.742 RESID 150 (D): CA 53.871 53.871 54.547 -0.676 RESID 150 (D): CB 41.936 41.936 39.083 2.853 RESID 150 (D): H 7.511 7.511 7.659 -0.148 RESID 151 (G): N 110.650 110.650 109.355 1.295 RESID 151 (G): C 170.281 170.281 172.024 -1.743 RESID 151 (G): CA 44.398 44.398 44.617 -0.219 RESID 151 (G): H 9.080 9.080 7.583 1.497 RESID 152 (P): HA 4.056 4.056 4.532 -0.476 RESID 152 (P): C 178.300 178.300 176.824 1.476 RESID 152 (P): CA 63.850 63.850 62.946 0.904 RESID 152 (P): CB 31.260 31.260 32.116 -0.856 RESID 153 (G): N 118.783 118.783 113.777 5.006 RESID 153 (G): C 174.098 174.098 173.567 0.531 RESID 153 (G): CA 43.606 43.606 44.442 -0.836 RESID 153 (G): H 11.431 11.431 9.162 2.269 RESID 154 (N): N 120.679 120.679 122.385 -1.706 RESID 154 (N): HA 4.244 4.244 4.328 -0.084 RESID 154 (N): C 174.636 174.636 174.648 -0.012 RESID 154 (N): CA 56.668 56.668 54.671 1.997 RESID 154 (N): CB 36.971 36.971 38.485 -1.514 RESID 154 (N): H 9.247 9.247 8.567 0.680 RESID 155 (T): N 118.252 118.252 112.617 5.635 RESID 155 (T): HA 5.577 5.577 4.203 1.374 RESID 155 (T): C 176.596 176.596 173.268 3.328 RESID 155 (T): CA 61.731 61.731 63.189 -1.458 RESID 155 (T): CB 71.325 71.325 68.612 2.713 RESID 155 (T): H 9.501 9.501 8.523 0.978 RESID 156 (L): N 122.598 122.598 121.676 0.922 RESID 156 (L): HA 4.871 4.871 4.462 0.409 RESID 156 (L): C 175.655 175.655 176.054 -0.399 RESID 156 (L): CA 55.538 55.538 56.241 -0.703 RESID 156 (L): CB 44.511 44.511 42.963 1.548 RESID 156 (L): H 8.492 8.492 8.088 0.404 RESID 157 (A): N 115.389 115.389 115.253 0.136 RESID 157 (A): HA 5.035 5.035 4.459 0.576 RESID 157 (A): C 175.739 175.739 175.118 0.621 RESID 157 (A): CA 50.939 50.939 51.419 -0.480 RESID 157 (A): CB 22.454 22.454 20.878 1.576 RESID 157 (A): H 7.567 7.567 7.686 -0.119 RESID 158 (H): N 111.900 111.900 117.975 -6.075 RESID 158 (H): HA 4.605 4.605 4.821 -0.216 RESID 158 (H): C 170.186 170.186 172.320 -2.134 RESID 158 (H): CA 56.075 56.075 53.930 2.145 RESID 158 (H): CB 30.186 30.186 30.569 -0.383 RESID 158 (H): H 8.757 8.757 7.729 1.028 RESID 159 (A): N 118.286 118.286 125.701 -7.415 RESID 159 (A): HA 4.654 4.654 4.049 0.605 RESID 159 (A): C 174.036 174.036 174.849 -0.813 RESID 159 (A): CA 51.133 51.133 49.767 1.366 RESID 159 (A): CB 24.037 24.037 21.834 2.203 RESID 159 (A): H 6.110 6.110 8.019 -1.909 RESID 160 (F): N 117.937 117.937 117.295 0.642 RESID 160 (F): HA 4.503 4.503 4.743 -0.240 RESID 160 (F): C 174.455 174.455 174.618 -0.163 RESID 160 (F): CA 56.813 56.813 56.326 0.487 RESID 160 (F): CB 42.194 42.194 42.622 -0.428 RESID 160 (F): H 7.912 7.912 7.764 0.148 RESID 161 (A): N 123.531 123.531 122.347 1.184 RESID 161 (A): HA 4.491 4.491 5.043 -0.552 RESID 161 (A): C 175.503 175.503 176.446 -0.943 RESID 161 (A): CA 50.633 50.633 49.312 1.321 RESID 161 (A): CB 16.556 16.556 19.512 -2.956 RESID 161 (A): H 8.107 8.107 8.623 -0.516 RESID 162 (P): HA 2.910 2.910 4.404 -1.494 RESID 162 (P): C 173.465 173.465 176.206 -2.741 RESID 162 (P): CA 64.257 64.257 62.905 1.352 RESID 162 (P): CB 31.242 31.242 30.305 0.937 RESID 163 (G): N 107.206 107.206 110.705 -3.499 RESID 163 (G): C 172.092 172.092 173.721 -1.629 RESID 163 (G): CA 43.993 43.993 44.510 -0.517 RESID 163 (G): H 5.997 5.997 7.952 -1.955 RESID 165 (G): N 103.110 103.110 106.974 -3.864 RESID 165 (G): C 177.158 177.158 175.177 1.981 RESID 165 (G): CA 44.243 44.243 45.037 -0.794 RESID 165 (G): H 9.145 9.145 7.828 1.317 RESID 166 (L): HA 4.179 4.179 4.156 0.023 RESID 166 (L): C 176.437 176.437 177.111 -0.674 RESID 166 (L): CA 56.200 56.200 56.203 -0.003 RESID 166 (L): CB 41.834 41.834 42.178 -0.344 RESID 167 (G): N 103.318 103.318 103.568 -0.250 RESID 167 (G): C 174.803 174.803 174.274 0.529 RESID 167 (G): CA 47.233 47.233 44.424 2.809 RESID 167 (G): H 7.768 7.768 7.394 0.374 RESID 168 (G): N 121.051 121.051 106.424 14.627 RESID 168 (G): C 172.122 172.122 173.995 -1.873 RESID 168 (G): CA 46.602 46.602 45.212 1.390 RESID 168 (G): H 7.698 7.698 7.901 -0.203 RESID 169 (D): N 123.641 123.641 120.919 2.722 RESID 169 (D): C 173.942 173.942 173.911 0.031 RESID 169 (D): CA 55.842 55.842 53.839 2.003 RESID 169 (D): CB 39.870 39.870 42.043 -2.173 RESID 169 (D): H 8.595 8.595 7.608 0.987 RESID 170 (A): N 119.366 119.366 123.126 -3.760 RESID 170 (A): HA 4.730 4.730 4.355 0.375 RESID 170 (A): C 174.593 174.593 175.140 -0.547 RESID 170 (A): CA 51.124 51.124 50.548 0.576 RESID 170 (A): CB 22.335 22.335 21.277 1.058 RESID 170 (A): H 8.324 8.324 8.635 -0.311 RESID 171 (H): N 120.239 120.239 121.084 -0.845 RESID 171 (H): HA 5.748 5.748 5.262 0.486 RESID 171 (H): C 172.949 172.949 173.731 -0.782 RESID 171 (H): CA 50.724 50.724 53.152 -2.428 RESID 171 (H): CB 34.541 34.541 32.869 1.672 RESID 171 (H): H 8.499 8.499 7.684 0.815 RESID 172 (F): N 121.125 121.125 120.770 0.355 RESID 172 (F): HA 4.528 4.528 4.405 0.123 RESID 172 (F): C 173.875 173.875 173.974 -0.099 RESID 172 (F): CA 56.920 56.920 56.533 0.387 RESID 172 (F): CB 41.903 41.903 40.525 1.378 RESID 172 (F): H 8.445 8.445 8.077 0.368 RESID 173 (D): N 124.014 124.014 123.338 0.676 RESID 173 (D): HA 3.914 3.914 4.895 -0.981 RESID 173 (D): C 178.613 178.613 177.971 0.642 RESID 173 (D): CA 54.798 54.798 53.981 0.817 RESID 173 (D): CB 40.743 40.743 41.440 -0.697 RESID 173 (D): H 7.927 7.927 8.643 -0.716 RESID 174 (E): N 132.469 132.469 126.599 5.870 RESID 174 (E): C 176.442 176.442 177.296 -0.854 RESID 174 (E): CA 57.184 57.184 58.904 -1.720 RESID 174 (E): CB 30.285 30.285 29.738 0.547 RESID 174 (E): H 9.528 9.528 8.814 0.714 RESID 175 (D): N 117.394 117.394 117.984 -0.590 RESID 175 (D): HA 4.793 4.793 4.775 0.018 RESID 175 (D): C 176.645 176.645 176.841 -0.196 RESID 175 (D): CA 55.931 55.931 55.636 0.295 RESID 175 (D): CB 40.141 40.141 41.823 -1.682 RESID 175 (D): H 8.768 8.768 8.700 0.068 RESID 176 (E): N 116.493 116.493 119.122 -2.629 RESID 176 (E): C 175.038 175.038 175.955 -0.917 RESID 176 (E): CA 53.665 53.665 55.088 -1.423 RESID 176 (E): CB 26.223 26.223 30.671 -4.448 RESID 176 (E): H 7.159 7.159 8.240 -1.081 RESID 177 (R): N 122.186 122.186 118.847 3.339 RESID 177 (R): HA 4.689 4.689 4.536 0.153 RESID 177 (R): C 174.482 174.482 174.460 0.022 RESID 177 (R): CA 53.687 53.687 54.941 -1.254 RESID 177 (R): CB 29.084 29.084 30.469 -1.385 RESID 177 (R): H 7.560 7.560 8.157 -0.597 RESID 178 (W): N 129.179 129.179 123.874 5.305 RESID 178 (W): HA 5.100 5.100 5.479 -0.379 RESID 178 (W): C 176.298 176.298 176.485 -0.187 RESID 178 (W): CA 56.813 56.813 56.080 0.733 RESID 178 (W): CB 31.197 31.197 32.422 -1.225 RESID 178 (W): H 8.807 8.807 8.657 0.150 RESID 179 (T): N 112.792 112.792 113.673 -0.881 RESID 179 (T): HA 4.985 4.985 4.661 0.324 RESID 179 (T): C 172.765 172.765 172.629 0.136 RESID 179 (T): CA 59.106 59.106 61.416 -2.310 RESID 179 (T): CB 71.786 71.786 70.824 0.962 RESID 179 (T): H 8.974 8.974 8.320 0.654 RESID 180 (D): N 122.074 122.074 124.819 -2.745 RESID 180 (D): HA 4.463 4.463 4.905 -0.442 RESID 180 (D): C 176.366 176.366 178.385 -2.019 RESID 180 (D): CA 53.043 53.043 55.892 -2.849 RESID 180 (D): CB 41.728 41.728 42.091 -0.363 RESID 180 (D): H 8.485 8.485 8.958 -0.473 RESID 181 (G): N 110.123 110.123 108.368 1.755 RESID 181 (G): C 174.325 174.325 175.641 -1.316 RESID 181 (G): CA 47.661 47.661 46.679 0.982 RESID 181 (G): H 8.569 8.569 8.696 -0.127 RESID 182 (S): N 115.562 115.562 114.979 0.583 RESID 182 (S): HA 4.519 4.519 4.454 0.065 RESID 182 (S): C 173.783 173.783 173.984 -0.201 RESID 182 (S): CA 57.965 57.965 58.091 -0.126 RESID 182 (S): CB 64.166 64.166 64.148 0.018 RESID 182 (S): H 8.160 8.160 7.612 0.548 RESID 183 (S): N 117.153 117.153 115.116 2.037 RESID 183 (S): HA 4.275 4.275 4.386 -0.111 RESID 183 (S): C 173.333 173.333 174.370 -1.037 RESID 183 (S): CA 59.902 59.902 58.949 0.953 RESID 183 (S): CB 64.941 64.941 62.255 2.686 RESID 183 (S): H 7.796 7.796 7.788 0.008 RESID 184 (L): N 122.351 122.351 119.320 3.031 RESID 184 (L): HA 4.392 4.392 4.497 -0.105 RESID 184 (L): C 176.250 176.250 176.091 0.159 RESID 184 (L): CA 55.575 55.575 55.528 0.047 RESID 184 (L): CB 42.081 42.081 42.876 -0.795 RESID 184 (L): H 8.092 8.092 7.861 0.231 RESID 185 (G): N 108.871 108.871 107.624 1.247 RESID 185 (G): C 172.375 172.375 174.095 -1.720 RESID 185 (G): CA 44.380 44.380 43.987 0.393 RESID 185 (G): H 7.960 7.960 7.540 0.420 RESID 186 (I): N 123.096 123.096 122.102 0.994 RESID 186 (I): HA 3.841 3.841 4.111 -0.270 RESID 186 (I): C 175.350 175.350 175.857 -0.507 RESID 186 (I): CA 58.401 58.401 59.075 -0.674 RESID 186 (I): CB 35.456 35.456 34.973 0.483 RESID 186 (I): H 8.893 8.893 8.140 0.753 RESID 187 (N): N 127.167 127.167 127.118 0.049 RESID 187 (N): HA 4.353 4.353 5.018 -0.665 RESID 187 (N): C 175.849 175.849 177.059 -1.210 RESID 187 (N): CA 55.714 55.714 53.161 2.553 RESID 187 (N): CB 39.130 39.130 38.105 1.025 RESID 187 (N): H 8.580 8.580 8.251 0.329 RESID 188 (F): N 129.985 129.985 126.854 3.131 RESID 188 (F): HA 4.573 4.573 4.390 0.183 RESID 188 (F): C 175.578 175.578 177.557 -1.979 RESID 188 (F): CA 61.728 61.728 62.484 -0.756 RESID 188 (F): CB 39.432 39.432 39.622 -0.190 RESID 188 (F): H 9.361 9.361 8.295 1.066 RESID 189 (L): N 119.113 119.113 119.135 -0.022 RESID 189 (L): HA 3.801 3.801 4.199 -0.398 RESID 189 (L): C 179.601 179.601 178.465 1.136 RESID 189 (L): CA 58.509 58.509 58.246 0.263 RESID 189 (L): CB 39.877 39.877 41.112 -1.235 RESID 189 (L): H 8.562 8.562 8.257 0.305 RESID 190 (Y): HA 3.917 3.917 3.985 -0.068 RESID 190 (Y): C 177.621 177.621 177.411 0.210 RESID 190 (Y): CA 60.808 60.808 60.946 -0.138 RESID 190 (Y): CB 39.769 39.769 37.900 1.869 RESID 191 (A): N 120.352 120.352 121.732 -1.380 RESID 191 (A): HA 4.315 4.315 4.126 0.189 RESID 191 (A): C 180.252 180.252 178.877 1.375 RESID 191 (A): CA 55.182 55.182 54.723 0.459 RESID 191 (A): CB 19.142 19.142 18.503 0.639 RESID 191 (A): H 7.993 7.993 9.072 -1.079 RESID 192 (A): N 121.409 121.409 121.347 0.062 RESID 192 (A): HA 4.057 4.057 4.111 -0.054 RESID 192 (A): C 178.575 178.575 179.498 -0.923 RESID 192 (A): CA 55.185 55.185 55.552 -0.367 RESID 192 (A): CB 16.198 16.198 18.283 -2.085 RESID 192 (A): H 9.297 9.297 8.501 0.796 RESID 193 (T): N 116.996 116.996 113.090 3.906 RESID 193 (T): HA 3.833 3.833 4.128 -0.295 RESID 193 (T): CA 69.138 69.138 67.063 2.075 RESID 193 (T): CB 67.365 67.365 68.007 -0.642 RESID 193 (T): H 8.226 8.226 7.855 0.371 RESID 194 (H): N 120.296 120.296 122.635 -2.339 RESID 194 (H): HA 4.236 4.236 4.377 -0.141 RESID 194 (H): C 175.962 175.962 177.079 -1.117 RESID 194 (H): CA 59.747 59.747 58.218 1.529 RESID 194 (H): CB 27.919 27.919 30.025 -2.106 RESID 194 (H): H 7.782 7.782 7.493 0.289 RESID 195 (A): N 121.290 121.290 122.345 -1.055 RESID 195 (A): HA 4.156 4.156 3.910 0.246 RESID 195 (A): CA 55.964 55.964 55.209 0.755 RESID 195 (A): CB 18.710 18.710 18.468 0.242 RESID 195 (A): H 8.690 8.690 8.397 0.293 RESID 196 (L): N 114.899 114.899 118.019 -3.120 RESID 196 (L): HA 4.170 4.170 4.234 -0.064 RESID 196 (L): C 177.946 177.946 179.749 -1.803 RESID 196 (L): CA 56.228 56.228 57.179 -0.951 RESID 196 (L): CB 39.776 39.776 40.956 -1.180 RESID 196 (L): H 8.715 8.715 8.829 -0.114 RESID 197 (G): N 107.901 107.901 105.235 2.666 RESID 197 (G): C 178.641 178.641 175.644 2.997 RESID 197 (G): CA 47.567 47.567 46.522 1.045 RESID 197 (G): H 7.546 7.546 8.178 -0.632 RESID 198 (H): N 122.017 122.017 120.233 1.784 RESID 198 (H): HA 4.857 4.857 4.421 0.436 RESID 198 (H): C 179.874 179.874 178.289 1.585 RESID 198 (H): CA 58.522 58.522 58.028 0.494 RESID 198 (H): CB 27.546 27.546 29.576 -2.030 RESID 198 (H): H 7.196 7.196 7.573 -0.377 RESID 199 (S): N 118.486 118.486 115.596 2.890 RESID 199 (S): HA 4.490 4.490 4.431 0.059 RESID 199 (S): C 174.493 174.493 176.202 -1.709 RESID 199 (S): CA 58.173 58.173 61.002 -2.829 RESID 199 (S): CB 63.589 63.589 63.061 0.528 RESID 199 (S): H 7.884 7.884 7.847 0.037 RESID 200 (L): N 114.686 114.686 118.633 -3.947 RESID 200 (L): C 177.720 177.720 177.566 0.154 RESID 200 (L): CA 54.837 54.837 54.468 0.369 RESID 200 (L): CB 42.357 42.357 40.393 1.964 RESID 200 (L): H 7.108 7.108 6.865 0.243 RESID 201 (G): N 108.363 108.363 106.562 1.801 RESID 201 (G): C 174.008 174.008 174.674 -0.666 RESID 201 (G): CA 44.414 44.414 45.704 -1.290 RESID 201 (G): H 8.195 8.195 8.015 0.180 RESID 202 (M): N 119.635 119.635 121.539 -1.904 RESID 202 (M): HA 4.473 4.473 4.321 0.152 RESID 202 (M): C 176.593 176.593 175.343 1.250 RESID 202 (M): CA 54.500 54.500 55.733 -1.233 RESID 202 (M): CB 32.161 32.161 33.211 -1.050 RESID 202 (M): H 8.182 8.182 7.191 0.991 RESID 203 (G): N 109.749 109.749 112.415 -2.666 RESID 203 (G): C 174.042 174.042 174.070 -0.028 RESID 203 (G): CA 43.004 43.004 43.584 -0.580 RESID 203 (G): H 8.405 8.405 8.347 0.058 RESID 204 (H): N 115.732 115.732 118.923 -3.191 RESID 204 (H): HA 5.400 5.400 4.407 0.993 RESID 204 (H): C 174.430 174.430 174.447 -0.017 RESID 204 (H): CA 54.814 54.814 56.945 -2.131 RESID 204 (H): CB 29.826 29.826 30.610 -0.784 RESID 204 (H): H 8.364 8.364 8.688 -0.324 RESID 205 (S): N 115.484 115.484 113.920 1.564 RESID 205 (S): HA 4.766 4.766 4.745 0.021 RESID 205 (S): C 173.611 173.611 174.554 -0.943 RESID 205 (S): CA 54.729 54.729 57.526 -2.797 RESID 205 (S): CB 65.855 65.855 66.384 -0.529 RESID 205 (S): H 7.231 7.231 8.335 -1.104 RESID 206 (S): N 119.263 119.263 117.913 1.350 RESID 206 (S): HA 3.701 3.701 4.852 -1.151 RESID 206 (S): C 173.635 173.635 174.494 -0.859 RESID 206 (S): CA 63.846 63.846 59.446 4.400 RESID 206 (S): CB 63.764 63.764 63.948 -0.184 RESID 206 (S): H 8.289 8.289 9.030 -0.741 RESID 207 (D): N 126.646 126.646 122.666 3.980 RESID 207 (D): HA 4.929 4.929 4.612 0.317 RESID 207 (D): C 174.614 174.614 175.259 -0.645 RESID 207 (D): CA 51.272 51.272 53.239 -1.967 RESID 207 (D): CB 41.288 41.288 42.170 -0.882 RESID 207 (D): H 8.541 8.541 8.074 0.467 RESID 208 (P): HA 3.787 3.787 3.275 0.512 RESID 208 (P): C 177.467 177.467 175.582 1.885 RESID 208 (P): CA 62.836 62.836 63.692 -0.856 RESID 208 (P): CB 31.597 31.597 32.241 -0.644 RESID 209 (N): N 116.020 116.020 112.594 3.426 RESID 209 (N): HA 4.641 4.641 4.627 0.014 RESID 209 (N): C 174.695 174.695 173.866 0.829 RESID 209 (N): CA 53.220 53.220 51.353 1.867 RESID 209 (N): CB 39.110 39.110 38.513 0.597 RESID 209 (N): H 8.350 8.350 7.837 0.513 RESID 210 (A): N 124.892 124.892 121.636 3.256 RESID 210 (A): HA 4.095 4.095 4.420 -0.325 RESID 210 (A): C 179.495 179.495 177.927 1.568 RESID 210 (A): CA 52.054 52.054 50.304 1.750 RESID 210 (A): CB 19.199 19.199 20.585 -1.386 RESID 210 (A): H 8.193 8.193 7.308 0.885 RESID 211 (V): N 130.402 130.402 123.668 6.734 RESID 211 (V): HA 4.263 4.263 3.709 0.554 RESID 211 (V): C 179.408 179.408 176.167 3.241 RESID 211 (V): CA 65.052 65.052 64.741 0.311 RESID 211 (V): CB 30.983 30.983 32.105 -1.122 RESID 211 (V): H 11.592 11.592 8.487 3.105 RESID 212 (M): N 113.285 113.285 113.996 -0.711 RESID 212 (M): C 176.996 176.996 175.123 1.873 RESID 212 (M): CA 53.614 53.614 52.817 0.797 RESID 212 (M): CB 26.975 26.975 30.641 -3.666 RESID 212 (M): H 7.724 7.724 7.512 0.212 RESID 213 (Y): N 129.919 129.919 123.979 5.940 RESID 213 (Y): HA 5.696 5.696 4.366 1.330 RESID 213 (Y): C 178.411 178.411 175.553 2.858 RESID 213 (Y): CA 57.131 57.131 57.222 -0.091 RESID 213 (Y): CB 39.167 39.167 38.553 0.613 RESID 213 (Y): H 7.902 7.902 7.217 0.685 RESID 214 (P): HA 3.475 3.475 4.447 -0.972 RESID 214 (P): C 177.694 177.694 176.543 1.151 RESID 214 (P): CA 66.028 66.028 63.935 2.093 RESID 214 (P): CB 32.823 32.823 31.941 0.882 RESID 215 (T): N 104.450 104.450 114.064 -9.614 RESID 215 (T): HA 4.444 4.444 4.234 0.210 RESID 215 (T): C 173.429 173.429 173.510 -0.081 RESID 215 (T): CA 60.528 60.528 61.047 -0.519 RESID 215 (T): CB 69.614 69.614 66.351 3.263 RESID 215 (T): H 6.407 6.407 7.340 -0.933 RESID 216 (Y): N 124.618 124.618 125.171 -0.553 RESID 216 (Y): HA 4.232 4.232 4.218 0.014 RESID 216 (Y): C 175.669 175.669 175.777 -0.108 RESID 216 (Y): CA 58.587 58.587 58.984 -0.397 RESID 216 (Y): CB 40.891 40.891 38.479 2.412 RESID 216 (Y): H 8.331 8.331 7.742 0.589 RESID 217 (G): N 116.089 116.089 116.274 -0.185 RESID 217 (G): C 173.560 173.560 172.848 0.712 RESID 217 (G): CA 45.318 45.318 44.286 1.032 RESID 217 (G): H 7.695 7.695 8.313 -0.618 RESID 218 (N): N 120.167 120.167 119.139 1.028 RESID 218 (N): HA 4.666 4.666 4.769 -0.103 RESID 218 (N): C 175.343 175.343 175.118 0.225 RESID 218 (N): CA 53.615 53.615 53.673 -0.058 RESID 218 (N): CB 38.546 38.546 39.567 -1.021 RESID 218 (N): H 8.237 8.237 8.123 0.114 RESID 219 (G): N 109.322 109.322 109.411 -0.089 RESID 219 (G): C 172.842 172.842 173.281 -0.439 RESID 219 (G): CA 44.718 44.718 44.637 0.081 RESID 219 (G): H 8.027 8.027 8.250 -0.223 RESID 220 (D): N 123.006 123.006 121.628 1.378 RESID 220 (D): H 8.273 8.273 8.384 -0.111 RESID 221 (P): C 177.138 177.138 176.889 0.249 RESID 221 (P): CA 57.063 57.063 62.768 -5.705 RESID 221 (P): CB 31.696 31.696 33.016 -1.320 RESID 222 (Q): N 116.718 116.718 119.013 -2.295 RESID 222 (Q): HA 4.336 4.336 4.251 0.085 RESID 222 (Q): C 176.321 176.321 176.552 -0.231 RESID 222 (Q): CA 57.143 57.143 58.118 -0.975 RESID 222 (Q): CB 29.497 29.497 28.540 0.958 RESID 222 (Q): H 8.240 8.240 8.494 -0.254 RESID 223 (N): N 118.368 118.368 115.011 3.357 RESID 223 (N): HA 4.916 4.916 4.815 0.101 RESID 223 (N): C 173.271 173.271 174.167 -0.896 RESID 223 (N): CA 52.596 52.596 53.099 -0.503 RESID 223 (N): CB 39.215 39.215 39.800 -0.585 RESID 223 (N): H 7.946 7.946 8.312 -0.366 RESID 224 (F): N 118.429 118.429 118.251 0.178 RESID 224 (F): HA 4.451 4.451 4.252 0.199 RESID 224 (F): C 172.897 172.897 173.607 -0.710 RESID 224 (F): CA 58.409 58.409 58.288 0.121 RESID 224 (F): CB 39.701 39.701 39.014 0.688 RESID 224 (F): H 6.992 6.992 7.748 -0.756 RESID 225 (K): N 121.714 121.714 124.778 -3.064 RESID 225 (K): HA 4.430 4.430 3.700 0.730 RESID 225 (K): C 174.664 174.664 174.156 0.508 RESID 225 (K): CA 54.312 54.312 54.157 0.154 RESID 225 (K): CB 34.727 34.727 34.010 0.717 RESID 225 (K): H 7.709 7.709 8.016 -0.307 RESID 226 (L): N 119.026 119.026 120.848 -1.822 RESID 226 (L): HA 4.140 4.140 3.982 0.158 RESID 226 (L): C 177.495 177.495 176.778 0.717 RESID 226 (L): CA 55.599 55.599 55.236 0.363 RESID 226 (L): CB 41.281 41.281 42.013 -0.732 RESID 226 (L): H 8.015 8.015 8.091 -0.076 RESID 227 (S): N 120.320 120.320 115.502 4.818 RESID 227 (S): HA 4.600 4.600 4.416 0.184 RESID 227 (S): C 175.492 175.492 175.098 0.394 RESID 227 (S): CA 57.239 57.239 57.384 -0.145 RESID 227 (S): CB 66.278 66.278 65.584 0.694 RESID 227 (S): H 9.654 9.654 7.996 1.658 RESID 228 (Q): N 127.511 127.511 124.806 2.705 RESID 228 (Q): HA 4.694 4.694 3.886 0.808 RESID 228 (Q): H 8.248 8.248 9.082 -0.834 RESID 229 (D): N 124.358 124.358 118.124 6.234 RESID 229 (D): HA 4.374 4.374 4.353 0.021 RESID 229 (D): C 178.793 178.793 178.012 0.781 RESID 229 (D): CA 58.142 58.142 57.280 0.862 RESID 229 (D): CB 43.242 43.242 40.315 2.927 RESID 229 (D): H 8.138 8.138 8.467 -0.329 RESID 230 (D): N 119.694 119.694 120.342 -0.648 RESID 230 (D): HA 4.422 4.422 4.528 -0.106 RESID 230 (D): C 177.736 177.736 178.553 -0.817 RESID 230 (D): CA 57.922 57.922 57.238 0.684 RESID 230 (D): CB 43.236 43.236 40.869 2.367 RESID 230 (D): H 7.393 7.393 7.494 -0.101 RESID 231 (I): N 120.364 120.364 119.936 0.428 RESID 231 (I): HA 3.665 3.665 3.759 -0.094 RESID 231 (I): C 177.631 177.631 177.660 -0.029 RESID 231 (I): CA 65.499 65.499 65.682 -0.183 RESID 231 (I): CB 38.513 38.513 37.926 0.587 RESID 231 (I): H 8.115 8.115 8.084 0.031 RESID 232 (K): N 119.156 119.156 120.673 -1.517 RESID 232 (K): HA 4.114 4.114 4.126 -0.012 RESID 232 (K): C 180.574 180.574 179.163 1.411 RESID 232 (K): CA 59.560 59.560 59.134 0.426 RESID 232 (K): CB 31.797 31.797 31.343 0.454 RESID 232 (K): H 8.607 8.607 8.353 0.254 RESID 233 (G): N 106.425 106.425 107.790 -1.365 RESID 233 (G): C 176.098 176.098 176.011 0.087 RESID 233 (G): CA 47.637 47.637 46.673 0.964 RESID 233 (G): H 8.075 8.075 7.550 0.525 RESID 234 (I): N 125.119 125.119 122.288 2.831 RESID 234 (I): C 178.231 178.231 177.425 0.806 RESID 234 (I): CA 61.593 61.593 63.625 -2.032 RESID 234 (I): CB 37.546 37.546 38.432 -0.886 RESID 234 (I): H 8.539 8.539 7.477 1.062 RESID 235 (Q): N 122.877 122.877 118.536 4.341 RESID 235 (Q): HA 4.357 4.357 4.027 0.330 RESID 235 (Q): C 180.105 180.105 178.174 1.931 RESID 235 (Q): CA 57.887 57.887 59.434 -1.547 RESID 235 (Q): CB 27.537 27.537 28.711 -1.174 RESID 235 (Q): H 8.296 8.296 8.678 -0.382 RESID 236 (K): N 123.678 123.678 118.091 5.587 RESID 236 (K): HA 4.082 4.082 4.252 -0.170 RESID 236 (K): C 178.169 178.169 177.539 0.630 RESID 236 (K): CA 59.376 59.376 58.524 0.852 RESID 236 (K): CB 31.978 31.978 31.804 0.174 RESID 236 (K): H 8.024 8.024 7.560 0.464 RESID 237 (L): N 116.873 116.873 119.224 -2.351 RESID 237 (L): HA 3.987 3.987 4.352 -0.365 RESID 237 (L): C 177.893 177.893 177.768 0.125 RESID 237 (L): CA 57.439 57.439 56.486 0.953 RESID 237 (L): CB 43.613 43.613 42.871 0.742 RESID 237 (L): H 6.888 6.888 7.558 -0.670 RESID 238 (Y): N 112.237 112.237 117.529 -5.292 RESID 238 (Y): HA 4.651 4.651 4.495 0.156 RESID 238 (Y): C 176.082 176.082 176.875 -0.793 RESID 238 (Y): CA 59.636 59.636 60.192 -0.556 RESID 238 (Y): CB 41.398 41.398 39.993 1.405 RESID 238 (Y): H 7.445 7.445 8.742 -1.297 RESID 239 (G): N 110.906 110.906 106.461 4.445 RESID 239 (G): C 171.269 171.269 172.664 -1.395 RESID 239 (G): CA 43.886 43.886 45.209 -1.323 RESID 239 (G): H 8.443 8.443 7.921 0.522 RESID 240 (K): N 114.281 114.281 122.410 -8.129 RESID 240 (K): HA 4.738 4.738 4.515 0.223 RESID 240 (K): C 177.527 177.527 176.163 1.364 RESID 240 (K): CA 54.958 54.958 55.815 -0.857 RESID 240 (K): CB 34.275 34.275 33.823 0.452 RESID 240 (K): H 7.873 7.873 8.342 -0.469 RESID 241 (R): N 123.758 123.758 121.044 2.714 RESID 241 (R): HA 3.997 3.997 4.507 -0.510 RESID 241 (R): C 176.026 176.026 175.043 0.983 RESID 241 (R): CA 57.492 57.492 55.475 2.017 RESID 241 (R): CB 30.371 30.371 31.913 -1.542 RESID 241 (R): H 7.742 7.742 8.377 -0.634 RESID 246 (K): HA 4.340 4.340 4.179 0.161 RESID 246 (K): C 175.403 175.403 176.532 -1.129 RESID 246 (K): CA 56.509 56.509 57.009 -0.500 RESID 246 (K): CB 32.858 32.858 32.761 0.097 N HA C CA CB H RESID 3 (E): -1.142 -0.673 -1.225 -0.217 -0.644 -0.585 RESID 4 (A): 1.552 0.456 -1.092 -0.189 0.661 -0.336 RESID 5 (G): 1.303 ----- -0.810 1.717 ----- -0.390 RESID 6 (G): 0.333 ----- -0.095 0.600 ----- 0.605 RESID 7 (M): 0.487 0.117 1.154 -1.160 -1.251 0.376 RESID 8 (S): 2.967 -0.442 -0.134 0.819 0.337 0.439 RESID 9 (E): 0.296 0.189 -0.078 0.027 -0.442 0.161 RESID 10 (L): 1.224 ----- 0.795 -0.707 -0.032 -0.261 RESID 11 (Q): 1.691 0.167 -0.274 0.326 -0.398 0.027 RESID 12 (W): -0.424 0.071 0.851 0.465 -0.130 0.501 RESID 13 (E): 1.625 ----- 0.595 0.558 -0.804 -0.029 RESID 14 (Q): 1.656 0.438 1.288 0.385 -0.539 -0.162 RESID 15 (A): 2.463 0.698 0.239 -0.491 0.855 0.832 RESID 16 (Q): 0.133 -0.155 -0.335 1.507 -0.029 0.942 RESID 17 (D): -0.658 0.118 -1.442 0.018 1.266 0.063 RESID 18 (Y): 3.272 -0.127 0.631 3.291 1.779 -0.311 RESID 19 (L): -1.340 0.055 2.401 1.006 -0.467 0.801 RESID 20 (K): 6.709 0.011 0.156 0.412 0.126 1.115 RESID 21 (R): -0.575 -0.735 0.073 1.405 -0.257 0.422 RESID 22 (F): -9.452 0.850 0.230 -2.752 -0.265 0.349 RESID 23 (Y): -2.792 ----- -1.200 1.636 1.436 0.232 RESID 24 (L): -2.193 0.119 1.676 1.271 -4.190 0.003 RESID 25 (Y): -2.933 -0.325 -1.245 0.579 0.991 -0.734 RESID 26 (D): 1.273 -0.657 -0.768 -1.646 -0.484 0.021 RESID 27 (S): ----- ----- -0.902 -0.354 -0.105 ----- RESID 28 (E): 1.463 0.024 -0.216 -0.473 0.577 -0.461 RESID 29 (T): -0.525 0.032 0.674 -1.261 0.486 -0.135 RESID 30 (K): ----- -0.198 ----- ----- ----- 0.835 RESID 31 (N): ----- -0.350 ----- ----- -2.159 ----- RESID 32 (A): 3.057 0.064 -0.689 -1.102 -0.271 -0.311 RESID 33 (N): 0.545 -0.030 -0.879 -0.666 0.583 -0.208 RESID 34 (S): -0.330 0.165 -0.661 -0.996 0.783 0.187 RESID 35 (L): 2.896 -0.389 -0.492 0.045 -0.647 0.675 RESID 36 (E): 1.121 -0.057 -0.410 0.135 0.209 -0.062 RESID 37 (A): -2.167 0.062 1.728 0.318 0.079 0.257 RESID 38 (K): 0.567 0.297 -1.172 -0.755 -0.393 0.114 RESID 39 (L): 2.803 0.028 0.113 0.743 -0.833 0.616 RESID 40 (K): -1.416 0.792 0.722 0.124 -0.597 0.118 RESID 41 (E): 3.479 0.019 0.053 0.728 1.052 -0.064 RESID 42 (M): 5.273 -0.054 -0.074 1.274 -1.791 0.278 RESID 43 (Q): 1.791 -0.184 -1.243 1.265 -1.167 1.322 RESID 44 (K): -0.440 -0.153 1.509 0.918 0.162 0.982 RESID 45 (F): 3.984 -0.455 -0.152 1.982 0.398 0.667 RESID 46 (F): -4.428 0.116 -1.524 0.698 -0.719 -0.322 RESID 47 (G): 3.428 ----- 0.278 1.806 ----- -0.482 RESID 48 (L): 2.281 0.208 -2.049 -1.586 0.536 1.167 RESID 49 (P): ----- -0.166 0.120 -0.144 -0.764 ----- RESID 50 (I): 8.954 0.084 0.942 -0.833 -0.753 0.735 RESID 51 (T): -0.950 0.159 1.054 0.458 1.572 0.248 RESID 52 (G): 2.859 ----- -3.716 0.926 ----- 1.097 RESID 53 (M): -2.782 -0.525 0.354 -1.466 1.258 0.435 RESID 54 (L): -1.708 -0.684 0.672 0.129 -0.637 -0.473 RESID 55 (N): -1.561 -0.020 0.733 -1.850 1.515 -1.543 RESID 56 (S): 5.473 0.155 0.167 -1.686 0.072 0.209 RESID 57 (R): 0.462 -0.029 0.559 -0.124 -1.227 -0.701 RESID 58 (V): -0.962 -0.302 -0.197 0.395 0.467 -0.366 RESID 59 (I): 1.047 -0.349 -0.343 0.390 -0.263 -0.620 RESID 60 (E): -1.318 -0.273 1.348 -0.282 0.708 0.171 RESID 61 (I): 2.325 -0.567 2.452 1.559 -1.202 0.091 RESID 62 (M): 4.166 -0.933 -1.424 2.100 -1.296 0.553 RESID 63 (Q): 1.173 -0.095 0.206 -0.363 -0.733 -0.221 RESID 64 (K): -0.223 -0.030 -0.247 1.715 -0.869 -0.047 RESID 65 (P): ----- -2.031 -0.028 -0.228 -0.581 ----- RESID 66 (R): -10.063 -0.179 0.267 -1.641 2.918 -0.525 RESID 67 (C): 4.672 -0.076 0.399 1.675 -0.931 -0.283 RESID 68 (G): 1.889 ----- -1.221 1.500 ----- 0.581 RESID 69 (V): 5.033 -0.573 -0.157 2.932 -1.609 1.846 RESID 70 (P): ----- 0.665 -0.897 1.098 0.022 ----- RESID 71 (D): -0.752 0.040 -1.433 -0.511 -1.378 0.447 RESID 72 (V): -3.002 0.122 -0.031 -1.273 1.593 -0.314 RESID 73 (A): -2.246 -0.306 1.203 0.764 -1.407 0.075 RESID 74 (E): 1.124 -0.322 1.956 0.034 -1.276 -0.021 RESID 75 (Y): -0.900 -0.218 0.468 0.956 -1.232 -0.398 RESID 76 (S): 0.288 -0.232 -1.297 -0.324 1.012 -0.918 RESID 77 (L): 4.080 0.301 0.122 -1.211 0.341 -0.452 RESID 78 (F): 6.644 0.052 0.789 0.630 1.243 0.441 RESID 79 (P): ----- -0.071 0.119 1.422 -0.828 ----- RESID 80 (N): -2.442 0.154 -0.499 -1.224 2.501 -0.495 RESID 81 (S): ----- 0.310 ----- -1.982 -0.769 ----- RESID 82 (P): ----- 0.015 -1.816 -0.891 -1.037 ----- RESID 83 (K): -3.647 -0.274 -1.590 -1.467 1.164 -0.327 RESID 84 (W): 2.405 -0.665 0.919 0.533 2.378 -0.338 RESID 85 (T): -3.107 0.085 0.155 0.494 -0.682 0.559 RESID 86 (S): -0.625 0.284 -1.376 -2.020 0.579 -0.275 RESID 87 (K): 1.050 -0.114 ----- 0.206 -0.264 -0.095 RESID 88 (V): -0.148 -0.323 0.604 -0.332 -1.834 0.022 RESID 89 (V): 6.670 -0.542 0.537 0.385 -0.051 -0.102 RESID 90 (T): 1.609 0.208 1.175 -0.241 -0.292 0.043 RESID 91 (Y): 2.066 0.196 -1.646 -0.299 1.150 0.450 RESID 92 (R): 0.330 0.109 -0.523 0.589 -0.240 -0.216 RESID 93 (I): 1.396 0.230 -0.972 1.041 0.579 0.101 RESID 94 (V): 0.764 -0.224 -0.611 0.310 0.577 0.722 RESID 95 (S): -0.492 0.047 -1.740 -0.319 0.110 -0.163 RESID 96 (Y): -2.504 -0.353 0.421 2.121 1.574 0.051 RESID 97 (T): ----- ----- ----- -2.857 -2.162 ----- RESID 98 (R): 3.428 0.183 1.353 -1.117 -0.253 0.217 RESID 99 (D): 2.636 -0.273 0.200 1.621 0.801 0.300 RESID 100 (L): -2.739 0.258 -0.890 -0.935 2.337 -0.327 RESID 102 (H): ----- -0.017 0.069 -0.590 -1.687 ----- RESID 103 (I): -3.151 0.353 0.079 -0.899 -0.165 0.009 RESID 104 (T): 1.853 0.076 -0.873 -0.705 -0.698 -0.740 RESID 105 (V): 1.920 0.542 0.274 0.649 -0.253 -0.463 RESID 106 (D): 0.412 -0.150 1.367 1.048 -0.544 0.790 RESID 107 (R): 1.664 0.037 0.984 0.868 0.828 0.432 RESID 108 (L): 0.693 0.115 -0.042 0.289 0.070 1.089 RESID 109 (V): 3.418 -0.272 -0.636 0.988 -0.064 0.907 RESID 110 (S): -3.214 0.163 -0.080 0.221 -0.170 -0.339 RESID 111 (K): 0.040 -0.017 0.065 0.641 -0.054 0.181 RESID 112 (A): 3.805 -0.208 0.654 1.217 0.570 0.700 RESID 113 (L): -4.166 -0.359 1.416 -0.356 -1.453 -0.558 RESID 114 (N): -1.277 -0.036 -0.255 -0.273 0.421 -0.120 RESID 115 (M): 2.761 0.044 -0.002 0.335 -0.658 0.314 RESID 116 (W): -0.924 0.272 -0.126 0.423 1.300 -0.584 RESID 117 (G): -2.113 ----- -0.747 0.649 ----- 1.295 RESID 118 (K): -1.281 0.237 -0.227 -0.157 -0.477 0.123 RESID 119 (E): -3.032 0.495 2.524 -0.727 0.688 0.300 RESID 120 (I): -2.103 0.710 -0.212 0.845 2.162 0.008 RESID 121 (P): ----- 0.227 -1.590 -1.038 -0.815 ----- RESID 122 (L): 2.852 -0.110 -3.090 -0.116 2.414 -0.516 RESID 123 (H): 4.524 -0.092 -0.822 -0.577 0.251 -0.685 RESID 124 (F): -4.040 0.307 -0.014 0.823 0.466 -0.390 RESID 125 (R): 0.360 -0.174 -2.326 -0.569 -0.625 -0.385 RESID 126 (K): 5.058 -0.834 0.308 0.211 -0.053 -0.082 RESID 127 (V): 4.190 0.259 0.811 -1.540 1.597 0.540 RESID 128 (V): -0.343 0.219 -0.060 1.312 0.681 0.402 RESID 129 (W): -2.108 -0.168 -1.922 -0.806 2.625 0.120 RESID 130 (G): -2.688 ----- -0.714 0.016 ----- -0.404 RESID 131 (T): 0.039 -0.304 -0.328 1.665 -0.888 0.088 RESID 132 (A): 5.006 -0.166 -1.235 -0.498 1.247 -0.562 RESID 133 (D): 2.732 -0.058 0.146 1.523 -0.782 -0.039 RESID 134 (I): 2.766 -0.276 -1.001 0.513 1.325 0.486 RESID 135 (M): -0.552 -0.119 0.662 1.024 -1.045 -0.990 RESID 136 (I): 2.246 0.692 -0.614 1.228 3.977 0.251 RESID 137 (G): -2.402 ----- -0.940 1.286 ----- 0.432 RESID 138 (F): -0.087 0.415 -0.550 -1.510 -0.763 -0.618 RESID 139 (A): 0.154 0.120 -0.474 -1.414 1.915 0.462 RESID 140 (R): -2.124 0.232 -2.037 -0.810 0.549 0.085 RESID 141 (G): 0.263 ----- 0.697 -0.956 ----- 0.059 RESID 142 (A): 0.214 0.087 -0.498 1.041 -0.042 0.578 RESID 143 (H): 5.640 0.676 -1.741 -0.221 -1.732 1.041 RESID 144 (G): 4.315 ----- 0.679 1.326 ----- -2.518 RESID 145 (D): -0.351 0.015 0.775 -0.991 -0.503 -0.268 RESID 146 (S): 10.102 -0.034 -1.709 -0.071 -0.355 -0.289 RESID 147 (Y): 4.786 0.518 -3.633 -3.317 1.646 -0.784 RESID 148 (P): ----- 0.278 2.585 0.873 -1.609 ----- RESID 149 (F): 1.117 ----- 0.973 -0.850 0.151 -0.524 RESID 150 (D): -3.191 0.896 1.742 -0.676 2.853 -0.148 RESID 151 (G): 1.295 ----- -1.743 -0.219 ----- 1.497 RESID 152 (P): ----- -0.476 1.476 0.904 -0.856 ----- RESID 153 (G): 5.006 ----- 0.531 -0.836 ----- 2.269 RESID 154 (N): -1.706 -0.084 -0.012 1.997 -1.514 0.680 RESID 155 (T): 5.635 1.374 3.328 -1.458 2.713 0.978 RESID 156 (L): 0.922 0.409 -0.399 -0.703 1.548 0.404 RESID 157 (A): 0.136 0.576 0.621 -0.480 1.576 -0.119 RESID 158 (H): -6.075 -0.216 -2.134 2.145 -0.383 1.028 RESID 159 (A): -7.415 0.605 -0.813 1.366 2.203 -1.909 RESID 160 (F): 0.642 -0.240 -0.163 0.487 -0.428 0.148 RESID 161 (A): 1.184 -0.552 -0.943 1.321 -2.956 -0.516 RESID 162 (P): ----- -1.494 -2.741 1.352 0.937 ----- RESID 163 (G): -3.499 ----- -1.629 -0.517 ----- -1.955 RESID 165 (G): -3.864 ----- 1.981 -0.794 ----- 1.317 RESID 166 (L): ----- 0.023 -0.674 -0.003 -0.344 ----- RESID 167 (G): -0.250 ----- 0.529 2.809 ----- 0.374 RESID 168 (G): 14.627 ----- -1.873 1.390 ----- -0.203 RESID 169 (D): 2.722 ----- 0.031 2.003 -2.173 0.987 RESID 170 (A): -3.760 0.375 -0.547 0.576 1.058 -0.311 RESID 171 (H): -0.845 0.486 -0.782 -2.428 1.672 0.815 RESID 172 (F): 0.355 0.123 -0.099 0.387 1.378 0.368 RESID 173 (D): 0.676 -0.981 0.642 0.817 -0.697 -0.716 RESID 174 (E): 5.870 ----- -0.854 -1.720 0.547 0.714 RESID 175 (D): -0.590 0.018 -0.196 0.295 -1.682 0.068 RESID 176 (E): -2.629 ----- -0.917 -1.423 -4.448 -1.081 RESID 177 (R): 3.339 0.153 0.022 -1.254 -1.385 -0.597 RESID 178 (W): 5.305 -0.379 -0.187 0.733 -1.225 0.150 RESID 179 (T): -0.881 0.324 0.136 -2.310 0.962 0.654 RESID 180 (D): -2.745 -0.442 -2.019 -2.849 -0.363 -0.473 RESID 181 (G): 1.755 ----- -1.316 0.982 ----- -0.127 RESID 182 (S): 0.583 0.065 -0.201 -0.126 0.018 0.548 RESID 183 (S): 2.037 -0.111 -1.037 0.953 2.686 0.008 RESID 184 (L): 3.031 -0.105 0.159 0.047 -0.795 0.231 RESID 185 (G): 1.247 ----- -1.720 0.393 ----- 0.420 RESID 186 (I): 0.994 -0.270 -0.507 -0.674 0.483 0.753 RESID 187 (N): 0.049 -0.665 -1.210 2.553 1.025 0.329 RESID 188 (F): 3.131 0.183 -1.979 -0.756 -0.190 1.066 RESID 189 (L): -0.022 -0.398 1.136 0.263 -1.235 0.305 RESID 190 (Y): ----- -0.068 0.210 -0.138 1.869 ----- RESID 191 (A): -1.380 0.189 1.375 0.459 0.639 -1.079 RESID 192 (A): 0.062 -0.054 -0.923 -0.367 -2.085 0.796 RESID 193 (T): 3.906 -0.295 ----- 2.075 -0.642 0.371 RESID 194 (H): -2.339 -0.141 -1.117 1.529 -2.106 0.289 RESID 195 (A): -1.055 0.246 ----- 0.755 0.242 0.293 RESID 196 (L): -3.120 -0.064 -1.803 -0.951 -1.180 -0.114 RESID 197 (G): 2.666 ----- 2.997 1.045 ----- -0.632 RESID 198 (H): 1.784 0.436 1.585 0.494 -2.030 -0.377 RESID 199 (S): 2.890 0.059 -1.709 -2.829 0.528 0.037 RESID 200 (L): -3.947 ----- 0.154 0.369 1.964 0.243 RESID 201 (G): 1.801 ----- -0.666 -1.290 ----- 0.180 RESID 202 (M): -1.904 0.152 1.250 -1.233 -1.050 0.991 RESID 203 (G): -2.666 ----- -0.028 -0.580 ----- 0.058 RESID 204 (H): -3.191 0.993 -0.017 -2.131 -0.784 -0.324 RESID 205 (S): 1.564 0.021 -0.943 -2.797 -0.529 -1.104 RESID 206 (S): 1.350 -1.151 -0.859 4.400 -0.184 -0.741 RESID 207 (D): 3.980 0.317 -0.645 -1.967 -0.882 0.467 RESID 208 (P): ----- 0.512 1.885 -0.856 -0.644 ----- RESID 209 (N): 3.426 0.014 0.829 1.867 0.597 0.513 RESID 210 (A): 3.256 -0.325 1.568 1.750 -1.386 0.885 RESID 211 (V): 6.734 0.554 3.241 0.311 -1.122 3.105 RESID 212 (M): -0.711 ----- 1.873 0.797 -3.666 0.212 RESID 213 (Y): 5.940 1.330 2.858 -0.091 0.613 0.685 RESID 214 (P): ----- -0.972 1.151 2.093 0.882 ----- RESID 215 (T): -9.614 0.210 -0.081 -0.519 3.263 -0.933 RESID 216 (Y): -0.553 0.014 -0.108 -0.397 2.412 0.589 RESID 217 (G): -0.185 ----- 0.712 1.032 ----- -0.618 RESID 218 (N): 1.028 -0.103 0.225 -0.058 -1.021 0.114 RESID 219 (G): -0.089 ----- -0.439 0.081 ----- -0.223 RESID 220 (D): 1.378 ----- ----- ----- ----- -0.111 RESID 221 (P): ----- ----- 0.249 -5.705 -1.320 ----- RESID 222 (Q): -2.295 0.085 -0.231 -0.975 0.958 -0.254 RESID 223 (N): 3.357 0.101 -0.896 -0.503 -0.585 -0.366 RESID 224 (F): 0.178 0.199 -0.710 0.121 0.688 -0.756 RESID 225 (K): -3.064 0.730 0.508 0.154 0.717 -0.307 RESID 226 (L): -1.822 0.158 0.717 0.363 -0.732 -0.076 RESID 227 (S): 4.818 0.184 0.394 -0.145 0.694 1.658 RESID 228 (Q): 2.705 0.808 ----- ----- ----- -0.834 RESID 229 (D): 6.234 0.021 0.781 0.862 2.927 -0.329 RESID 230 (D): -0.648 -0.106 -0.817 0.684 2.367 -0.101 RESID 231 (I): 0.428 -0.094 -0.029 -0.183 0.587 0.031 RESID 232 (K): -1.517 -0.012 1.411 0.426 0.454 0.254 RESID 233 (G): -1.365 ----- 0.087 0.964 ----- 0.525 RESID 234 (I): 2.831 ----- 0.806 -2.032 -0.886 1.062 RESID 235 (Q): 4.341 0.330 1.931 -1.547 -1.174 -0.382 RESID 236 (K): 5.587 -0.170 0.630 0.852 0.174 0.464 RESID 237 (L): -2.351 -0.365 0.125 0.953 0.742 -0.670 RESID 238 (Y): -5.292 0.156 -0.793 -0.556 1.405 -1.297 RESID 239 (G): 4.445 ----- -1.395 -1.323 ----- 0.522 RESID 240 (K): -8.129 0.223 1.364 -0.857 0.452 -0.469 RESID 241 (R): 2.714 -0.510 0.983 2.017 -1.542 -0.634 RESID 246 (K): ----- 0.161 -1.129 -0.500 0.097 ----- DATA CS_STAT_INFO N RMS: 3.347 ppm Count: 217 Average Difference: -0.652 +/- 3.291 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 249 Average Difference: -0.013 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 230 Average Difference: 0.075 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 235 Average Difference: -0.063 +/- 1.271 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 211 Average Difference: -0.024 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 218 Average Difference: -0.082 +/- 0.680 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.526 -0.219 RESID 2 (Q): C 176.492 176.492 175.187 1.305 RESID 2 (Q): CA 56.749 56.749 56.499 0.250 RESID 2 (Q): CB 28.654 28.654 29.592 -0.938 RESID 3 (E): N 121.668 121.668 124.515 -2.847 RESID 3 (E): HA 3.789 3.789 4.429 -0.640 RESID 3 (E): C 176.278 176.278 177.318 -1.040 RESID 3 (E): CA 57.059 57.059 57.058 0.001 RESID 3 (E): CB 29.691 29.691 30.121 -0.430 RESID 3 (E): H 8.331 8.331 8.873 -0.542 RESID 4 (A): N 124.493 124.493 122.902 1.591 RESID 4 (A): HA 4.510 4.510 4.172 0.338 RESID 4 (A): C 178.428 178.428 179.906 -1.478 RESID 4 (A): CA 54.677 54.677 54.790 -0.113 RESID 4 (A): CB 18.709 18.709 17.958 0.751 RESID 4 (A): H 8.131 8.131 8.563 -0.432 RESID 5 (G): N 108.204 108.204 108.484 -0.280 RESID 5 (G): C 174.858 174.858 175.556 -0.698 RESID 5 (G): CA 47.661 47.661 46.298 1.363 RESID 5 (G): H 8.279 8.279 8.633 -0.354 RESID 6 (G): N 108.820 108.820 108.203 0.617 RESID 6 (G): C 174.189 174.189 173.733 0.456 RESID 6 (G): CA 44.413 44.413 44.428 -0.015 RESID 6 (G): H 8.246 8.246 7.734 0.512 RESID 7 (M): N 119.938 119.938 120.915 -0.977 RESID 7 (M): HA 4.659 4.659 4.518 0.141 RESID 7 (M): C 176.191 176.191 176.281 -0.090 RESID 7 (M): CA 54.799 54.799 56.000 -1.201 RESID 7 (M): CB 33.046 33.046 33.919 -0.872 RESID 7 (M): H 8.005 8.005 7.759 0.246 RESID 8 (S): N 118.919 118.919 115.574 3.345 RESID 8 (S): HA 4.239 4.239 4.832 -0.593 RESID 8 (S): C 174.949 174.949 174.809 0.140 RESID 8 (S): CA 58.160 58.160 56.596 1.564 RESID 8 (S): CB 65.440 65.440 65.628 -0.188 RESID 8 (S): H 8.731 8.731 8.128 0.603 RESID 9 (E): N 122.442 122.442 121.192 1.250 RESID 9 (E): HA 4.321 4.321 4.151 0.170 RESID 9 (E): C 178.604 178.604 178.579 0.025 RESID 9 (E): CA 59.467 59.467 59.212 0.254 RESID 9 (E): CB 29.176 29.176 29.286 -0.110 RESID 9 (E): H 8.901 8.901 9.015 -0.114 RESID 10 (L): N 120.568 120.568 118.282 2.286 RESID 10 (L): C 179.307 179.307 179.394 -0.087 RESID 10 (L): CA 57.480 57.480 58.351 -0.871 RESID 10 (L): CB 41.575 41.575 41.077 0.498 RESID 10 (L): H 8.020 8.020 8.396 -0.376 RESID 11 (Q): N 119.930 119.930 118.977 0.953 RESID 11 (Q): HA 4.134 4.134 4.110 0.024 RESID 11 (Q): C 178.330 178.330 178.642 -0.312 RESID 11 (Q): CA 58.818 58.818 59.425 -0.607 RESID 11 (Q): CB 27.864 27.864 28.489 -0.625 RESID 11 (Q): H 7.811 7.811 7.794 0.017 RESID 12 (W): N 121.031 121.031 120.350 0.681 RESID 12 (W): HA 4.414 4.414 4.442 -0.028 RESID 12 (W): C 178.874 178.874 178.111 0.763 RESID 12 (W): CA 60.507 60.507 60.255 0.252 RESID 12 (W): CB 29.387 29.387 29.818 -0.431 RESID 12 (W): H 8.205 8.205 7.972 0.233 RESID 13 (E): N 121.877 121.877 119.950 1.927 RESID 13 (E): C 179.425 179.425 178.862 0.563 RESID 13 (E): CA 60.037 60.037 59.801 0.236 RESID 13 (E): CB 28.922 28.922 29.443 -0.521 RESID 13 (E): H 8.434 8.434 8.375 0.059 RESID 14 (Q): N 120.449 120.449 119.040 1.409 RESID 14 (Q): HA 4.238 4.238 3.876 0.362 RESID 14 (Q): C 179.210 179.210 178.185 1.025 RESID 14 (Q): CA 58.882 58.882 58.598 0.284 RESID 14 (Q): CB 27.750 27.750 28.441 -0.691 RESID 14 (Q): H 8.124 8.124 8.382 -0.258 RESID 15 (A): N 123.114 123.114 121.694 1.420 RESID 15 (A): HA 4.390 4.390 4.149 0.241 RESID 15 (A): C 179.352 179.352 179.660 -0.308 RESID 15 (A): CA 54.965 54.965 55.762 -0.797 RESID 15 (A): CB 18.663 18.663 18.111 0.552 RESID 15 (A): H 8.344 8.344 7.688 0.656 RESID 16 (Q): N 117.718 117.718 116.543 1.175 RESID 16 (Q): HA 3.782 3.782 4.048 -0.266 RESID 16 (Q): C 177.719 177.719 178.276 -0.557 RESID 16 (Q): CA 60.281 60.281 58.796 1.485 RESID 16 (Q): CB 28.536 28.536 28.517 0.019 RESID 16 (Q): H 8.500 8.500 7.701 0.799 RESID 17 (D): N 120.040 120.040 120.200 -0.160 RESID 17 (D): HA 4.536 4.536 4.419 0.117 RESID 17 (D): C 177.630 177.630 178.558 -0.928 RESID 17 (D): CA 57.805 57.805 57.015 0.790 RESID 17 (D): CB 41.864 41.864 40.547 1.317 RESID 17 (D): H 7.871 7.871 7.607 0.264 RESID 18 (Y): N 122.465 122.465 119.493 2.972 RESID 18 (Y): HA 4.190 4.190 4.140 0.050 RESID 18 (Y): C 178.439 178.439 177.877 0.562 RESID 18 (Y): CA 61.846 61.846 60.667 1.179 RESID 18 (Y): CB 39.940 39.940 38.020 1.920 RESID 18 (Y): H 8.244 8.244 8.199 0.045 RESID 19 (L): N 117.635 117.635 116.745 0.890 RESID 19 (L): HA 4.132 4.132 3.880 0.252 RESID 19 (L): C 180.940 180.940 178.296 2.644 RESID 19 (L): CA 57.505 57.505 56.757 0.748 RESID 19 (L): CB 40.598 40.598 41.731 -1.133 RESID 19 (L): H 8.713 8.713 7.764 0.949 RESID 20 (K): N 124.594 124.594 117.800 6.794 RESID 20 (K): HA 4.084 4.084 4.180 -0.096 RESID 20 (K): C 178.387 178.387 177.768 0.619 RESID 20 (K): CA 59.805 59.805 59.036 0.769 RESID 20 (K): CB 32.456 32.456 32.365 0.091 RESID 20 (K): H 8.815 8.815 7.798 1.017 RESID 21 (R): N 117.535 117.535 117.383 0.152 RESID 21 (R): HA 3.719 3.719 3.975 -0.256 RESID 21 (R): C 178.498 178.498 178.541 -0.043 RESID 21 (R): CA 59.244 59.244 57.837 1.407 RESID 21 (R): CB 29.441 29.441 29.455 -0.014 RESID 21 (R): H 7.810 7.810 7.148 0.662 RESID 22 (F): N 112.113 112.113 122.403 -10.290 RESID 22 (F): HA 4.911 4.911 3.971 0.940 RESID 22 (F): C 174.875 174.875 174.641 0.234 RESID 22 (F): CA 57.475 57.475 60.699 -3.224 RESID 22 (F): CB 39.169 39.169 39.174 -0.005 RESID 22 (F): H 8.010 8.010 7.606 0.404 RESID 23 (Y): N 116.187 116.187 114.955 1.232 RESID 23 (Y): C 173.455 173.455 175.112 -1.657 RESID 23 (Y): CA 58.427 58.427 55.929 2.498 RESID 23 (Y): CB 39.529 39.529 37.004 2.525 RESID 23 (Y): H 7.680 7.680 7.421 0.259 RESID 24 (L): N 115.570 115.570 117.895 -2.325 RESID 24 (L): HA 4.150 4.150 3.766 0.384 RESID 24 (L): C 176.661 176.661 175.833 0.828 RESID 24 (L): CA 56.152 56.152 57.487 -1.335 RESID 24 (L): CB 36.863 36.863 40.773 -3.910 RESID 24 (L): H 7.238 7.238 7.653 -0.415 RESID 25 (Y): N 119.901 119.901 119.205 0.696 RESID 25 (Y): HA 4.359 4.359 4.797 -0.438 RESID 25 (Y): C 173.784 173.784 173.694 0.090 RESID 25 (Y): CA 58.247 58.247 56.866 1.381 RESID 25 (Y): CB 39.079 39.079 39.712 -0.633 RESID 25 (Y): H 7.845 7.845 8.237 -0.392 RESID 26 (D): N 129.338 129.338 127.516 1.822 RESID 26 (D): HA 4.451 4.451 5.001 -0.550 RESID 26 (D): C 175.282 175.282 176.472 -1.190 RESID 26 (D): CA 52.433 52.433 54.326 -1.893 RESID 26 (D): CB 41.249 41.249 41.058 0.191 RESID 26 (D): H 8.108 8.108 8.708 -0.600 RESID 27 (S): C 175.204 175.204 176.076 -0.872 RESID 27 (S): CA 59.424 59.424 60.260 -0.836 RESID 27 (S): CB 63.535 63.535 63.468 0.067 RESID 28 (E): N 122.058 122.058 121.363 0.695 RESID 28 (E): HA 4.325 4.325 4.190 0.135 RESID 28 (E): C 177.073 177.073 176.305 0.768 RESID 28 (E): CA 57.212 57.212 58.067 -0.855 RESID 28 (E): CB 29.570 29.570 29.217 0.353 RESID 28 (E): H 8.255 8.255 8.700 -0.445 RESID 29 (T): N 114.161 114.161 111.336 2.825 RESID 29 (T): HA 4.260 4.260 4.353 -0.093 RESID 29 (T): C 174.591 174.591 175.135 -0.544 RESID 29 (T): CA 61.976 61.976 61.708 0.268 RESID 29 (T): CB 69.385 69.385 68.266 1.119 RESID 29 (T): H 7.498 7.498 7.515 -0.017 RESID 30 (K): HA 4.218 4.218 3.975 0.243 RESID 30 (K): H 8.218 8.218 7.421 0.797 RESID 31 (N): HA 4.424 4.424 4.477 -0.053 RESID 31 (N): CB 39.133 39.133 38.536 0.597 RESID 32 (A): N 126.484 126.484 122.214 4.270 RESID 32 (A): HA 4.296 4.296 4.127 0.169 RESID 32 (A): C 178.012 178.012 178.884 -0.872 RESID 32 (A): CA 53.760 53.760 54.419 -0.659 RESID 32 (A): CB 18.770 18.770 19.337 -0.567 RESID 32 (A): H 8.411 8.411 8.517 -0.106 RESID 33 (N): N 116.885 116.885 116.362 0.523 RESID 33 (N): HA 4.698 4.698 4.510 0.188 RESID 33 (N): C 176.240 176.240 177.675 -1.435 RESID 33 (N): CA 54.187 54.187 55.842 -1.655 RESID 33 (N): CB 38.585 38.585 37.285 1.300 RESID 33 (N): H 8.309 8.309 8.633 -0.324 RESID 34 (S): N 116.836 116.836 116.700 0.136 RESID 34 (S): HA 4.544 4.544 4.310 0.234 RESID 34 (S): C 175.253 175.253 175.977 -0.724 RESID 34 (S): CA 59.583 59.583 61.351 -1.768 RESID 34 (S): CB 63.919 63.919 62.805 1.114 RESID 34 (S): H 8.115 8.115 8.230 -0.115 RESID 35 (L): N 125.355 125.355 120.622 4.733 RESID 35 (L): HA 3.576 3.576 4.114 -0.538 RESID 35 (L): C 177.973 177.973 178.032 -0.059 RESID 35 (L): CA 58.497 58.497 58.024 0.473 RESID 35 (L): CB 40.692 40.692 40.501 0.191 RESID 35 (L): H 8.312 8.312 8.090 0.222 RESID 36 (E): N 119.201 119.201 120.935 -1.734 RESID 36 (E): HA 3.914 3.914 4.009 -0.095 RESID 36 (E): C 178.141 178.141 178.651 -0.510 RESID 36 (E): CA 59.659 59.659 59.454 0.205 RESID 36 (E): CB 29.313 29.313 28.050 1.263 RESID 36 (E): H 8.225 8.225 8.261 -0.036 RESID 37 (A): N 120.746 120.746 122.714 -1.968 RESID 37 (A): HA 4.079 4.079 4.110 -0.031 RESID 37 (A): C 181.485 181.485 179.585 1.900 RESID 37 (A): CA 55.459 55.459 54.795 0.663 RESID 37 (A): CB 18.167 18.167 18.164 0.003 RESID 37 (A): H 7.917 7.917 7.657 0.260 RESID 38 (K): N 119.326 119.326 120.623 -1.297 RESID 38 (K): HA 4.331 4.331 4.245 0.086 RESID 38 (K): C 177.946 177.946 178.970 -1.024 RESID 38 (K): CA 57.704 57.704 59.381 -1.677 RESID 38 (K): CB 31.800 31.800 32.518 -0.718 RESID 38 (K): H 8.216 8.216 7.912 0.304 RESID 39 (L): N 122.736 122.736 118.471 4.265 RESID 39 (L): HA 3.941 3.941 4.119 -0.178 RESID 39 (L): C 178.819 178.819 179.046 -0.227 RESID 39 (L): CA 58.081 58.081 57.856 0.225 RESID 39 (L): CB 40.628 40.628 41.669 -1.041 RESID 39 (L): H 8.666 8.666 8.515 0.151 RESID 40 (K): N 118.411 118.411 119.837 -1.426 RESID 40 (K): HA 4.638 4.638 4.027 0.611 RESID 40 (K): C 179.329 179.329 178.785 0.544 RESID 40 (K): CA 60.133 60.133 59.713 0.420 RESID 40 (K): CB 31.785 31.785 32.523 -0.738 RESID 40 (K): H 8.227 8.227 7.917 0.310 RESID 41 (E): N 121.329 121.329 118.800 2.529 RESID 41 (E): HA 4.093 4.093 4.112 -0.019 RESID 41 (E): C 178.989 178.989 179.004 -0.015 RESID 41 (E): CA 59.760 59.760 59.003 0.757 RESID 41 (E): CB 29.836 29.836 29.180 0.656 RESID 41 (E): H 7.718 7.718 8.332 -0.614 RESID 42 (M): N 123.817 123.817 119.832 3.985 RESID 42 (M): HA 4.107 4.107 4.402 -0.295 RESID 42 (M): C 177.719 177.719 177.780 -0.061 RESID 42 (M): CA 59.912 59.912 58.937 0.975 RESID 42 (M): CB 30.506 30.506 32.842 -2.336 RESID 42 (M): H 7.657 7.657 7.930 -0.273 RESID 43 (Q): N 119.998 119.998 117.620 2.378 RESID 43 (Q): HA 3.805 3.805 4.115 -0.310 RESID 43 (Q): C 177.604 177.604 178.519 -0.915 RESID 43 (Q): CA 59.965 59.965 58.943 1.022 RESID 43 (Q): CB 26.555 26.555 27.748 -1.193 RESID 43 (Q): H 8.910 8.910 7.729 1.181 RESID 44 (K): N 119.165 119.165 118.380 0.785 RESID 44 (K): HA 4.055 4.055 4.184 -0.129 RESID 44 (K): C 179.991 179.991 178.658 1.333 RESID 44 (K): CA 59.561 59.561 58.854 0.707 RESID 44 (K): CB 32.298 32.298 31.671 0.627 RESID 44 (K): H 8.507 8.507 7.781 0.726 RESID 45 (F): N 123.602 123.602 119.859 3.743 RESID 45 (F): HA 3.901 3.901 4.291 -0.390 RESID 45 (F): C 177.606 177.606 176.307 1.299 RESID 45 (F): CA 63.034 63.034 60.200 2.834 RESID 45 (F): CB 39.866 39.866 38.976 0.890 RESID 45 (F): H 8.445 8.445 7.484 0.961 RESID 46 (F): N 112.715 112.715 115.284 -2.569 RESID 46 (F): HA 4.597 4.597 3.915 0.682 RESID 46 (F): C 175.285 175.285 177.200 -1.915 RESID 46 (F): CA 60.675 60.675 59.947 0.728 RESID 46 (F): CB 39.459 39.459 40.333 -0.874 RESID 46 (F): H 8.272 8.272 7.615 0.657 RESID 47 (G): N 110.438 110.438 106.747 3.691 RESID 47 (G): C 174.935 174.935 174.333 0.602 RESID 47 (G): CA 47.011 47.011 45.222 1.789 RESID 47 (G): H 7.926 7.926 8.560 -0.634 RESID 48 (L): N 121.830 121.830 119.401 2.429 RESID 48 (L): HA 4.924 4.924 4.605 0.319 RESID 48 (L): C 174.009 174.009 175.763 -1.754 RESID 48 (L): CA 51.835 51.835 53.572 -1.737 RESID 48 (L): CB 41.463 41.463 40.785 0.678 RESID 48 (L): H 8.762 8.762 7.620 1.142 RESID 49 (P): HA 4.238 4.238 4.373 -0.135 RESID 49 (P): C 176.874 176.874 176.685 0.189 RESID 49 (P): CA 63.518 63.518 63.808 -0.290 RESID 49 (P): CB 31.079 31.079 31.979 -0.900 RESID 50 (I): N 126.859 126.859 117.644 9.215 RESID 50 (I): HA 4.101 4.101 4.015 0.086 RESID 50 (I): C 176.540 176.540 175.404 1.136 RESID 50 (I): CA 60.956 60.956 62.230 -1.274 RESID 50 (I): CB 36.393 36.393 37.198 -0.805 RESID 50 (I): H 8.548 8.548 7.874 0.674 RESID 51 (T): N 116.443 116.443 119.699 -3.256 RESID 51 (T): HA 4.584 4.584 4.500 0.084 RESID 51 (T): C 176.672 176.672 175.320 1.352 RESID 51 (T): CA 60.979 60.979 59.569 1.410 RESID 51 (T): CB 71.505 71.505 70.877 0.628 RESID 51 (T): H 8.001 8.001 7.781 0.220 RESID 52 (G): N 112.719 112.719 108.409 4.310 RESID 52 (G): C 170.609 170.609 174.098 -3.489 RESID 52 (G): CA 46.746 46.746 46.045 0.701 RESID 52 (G): H 9.499 9.499 8.682 0.817 RESID 53 (M): N 116.621 116.621 118.569 -1.948 RESID 53 (M): HA 4.023 4.023 4.636 -0.613 RESID 53 (M): C 174.695 174.695 174.390 0.305 RESID 53 (M): CA 53.460 53.460 54.599 -1.139 RESID 53 (M): CB 35.408 35.408 35.987 -0.579 RESID 53 (M): H 7.993 7.993 7.484 0.509 RESID 54 (L): N 122.679 122.679 121.805 0.874 RESID 54 (L): HA 3.751 3.751 4.347 -0.596 RESID 54 (L): C 174.784 174.784 173.968 0.816 RESID 54 (L): CA 55.301 55.301 55.112 0.189 RESID 54 (L): CB 42.010 42.010 42.374 -0.364 RESID 54 (L): H 7.940 7.940 8.369 -0.429 RESID 55 (N): N 115.797 115.797 118.190 -2.393 RESID 55 (N): HA 4.749 4.749 4.446 0.303 RESID 55 (N): C 175.459 175.459 174.555 0.904 RESID 55 (N): CA 51.843 51.843 53.294 -1.450 RESID 55 (N): CB 40.357 40.357 38.581 1.776 RESID 55 (N): H 6.543 6.543 7.926 -1.383 RESID 56 (S): N 121.507 121.507 115.844 5.663 RESID 56 (S): HA 4.638 4.638 4.384 0.254 RESID 56 (S): C 175.727 175.727 175.957 -0.230 RESID 56 (S): CA 57.932 57.932 60.322 -2.390 RESID 56 (S): CB 63.786 63.786 63.471 0.315 RESID 56 (S): H 8.213 8.213 8.010 0.203 RESID 57 (R): N 122.951 122.951 121.766 1.185 RESID 57 (R): HA 4.201 4.201 4.260 -0.059 RESID 57 (R): C 178.560 178.560 178.054 0.506 RESID 57 (R): CA 58.432 58.432 58.396 0.036 RESID 57 (R): CB 29.105 29.105 29.749 -0.644 RESID 57 (R): H 7.895 7.895 8.381 -0.486 RESID 58 (V): N 118.778 118.778 120.309 -1.531 RESID 58 (V): HA 3.331 3.331 3.542 -0.211 RESID 58 (V): C 177.370 177.370 177.571 -0.201 RESID 58 (V): CA 66.382 66.382 65.854 0.528 RESID 58 (V): CB 32.209 32.209 31.194 1.015 RESID 58 (V): H 7.583 7.583 8.022 -0.439 RESID 59 (I): N 119.159 119.159 118.050 1.109 RESID 59 (I): HA 3.413 3.413 3.632 -0.219 RESID 59 (I): C 177.067 177.067 177.855 -0.788 RESID 59 (I): CA 63.633 63.633 62.995 0.638 RESID 59 (I): CB 36.696 36.696 36.753 -0.057 RESID 59 (I): H 7.323 7.323 7.964 -0.641 RESID 60 (E): N 119.367 119.367 120.007 -0.640 RESID 60 (E): HA 3.738 3.738 4.192 -0.454 RESID 60 (E): C 179.978 179.978 179.384 0.594 RESID 60 (E): CA 59.258 59.258 59.614 -0.356 RESID 60 (E): CB 29.388 29.388 29.452 -0.064 RESID 60 (E): H 7.879 7.879 7.452 0.427 RESID 61 (I): N 118.816 118.816 114.111 4.705 RESID 61 (I): HA 3.439 3.439 3.847 -0.408 RESID 61 (I): C 179.033 179.033 176.764 2.269 RESID 61 (I): CA 64.838 64.838 63.799 1.039 RESID 61 (I): CB 36.899 36.899 37.378 -0.479 RESID 61 (I): H 7.246 7.246 7.267 -0.021 RESID 62 (M): N 119.986 119.986 116.666 3.320 RESID 62 (M): HA 3.444 3.444 4.113 -0.669 RESID 62 (M): C 176.185 176.185 177.451 -1.266 RESID 62 (M): CA 59.014 59.014 57.105 1.909 RESID 62 (M): CB 31.250 31.250 32.856 -1.606 RESID 62 (M): H 7.835 7.835 7.176 0.659 RESID 63 (Q): N 116.163 116.163 115.751 0.412 RESID 63 (Q): HA 4.278 4.278 4.177 0.101 RESID 63 (Q): C 176.727 176.727 176.574 0.153 RESID 63 (Q): CA 56.138 56.138 56.569 -0.431 RESID 63 (Q): CB 29.066 29.066 29.511 -0.445 RESID 63 (Q): H 7.454 7.454 7.779 -0.325 RESID 64 (K): N 121.430 121.430 120.864 0.566 RESID 64 (K): HA 4.543 4.543 4.469 0.074 RESID 64 (K): C 174.724 174.724 174.655 0.069 RESID 64 (K): CA 55.517 55.517 54.138 1.379 RESID 64 (K): CB 31.597 31.597 32.486 -0.889 RESID 64 (K): H 7.483 7.483 7.507 -0.024 RESID 65 (P): HA 2.436 2.436 4.410 -1.974 RESID 65 (P): C 176.158 176.158 175.620 0.538 RESID 65 (P): CA 62.888 62.888 63.156 -0.268 RESID 65 (P): CB 31.833 31.833 32.345 -0.512 RESID 66 (R): N 112.697 112.697 121.591 -8.894 RESID 66 (R): HA 4.408 4.408 4.061 0.347 RESID 66 (R): C 174.478 174.478 173.925 0.553 RESID 66 (R): CA 54.636 54.636 56.178 -1.542 RESID 66 (R): CB 34.673 34.673 31.724 2.949 RESID 66 (R): H 8.146 8.146 8.486 -0.340 RESID 67 (C): N 121.740 121.740 115.397 6.343 RESID 67 (C): HA 4.440 4.440 4.874 -0.434 RESID 67 (C): C 175.659 175.659 175.651 0.008 RESID 67 (C): CA 59.195 59.195 57.522 1.673 RESID 67 (C): CB 30.206 30.206 32.101 -1.895 RESID 67 (C): H 7.757 7.757 8.060 -0.303 RESID 68 (G): N 116.217 116.217 111.020 5.197 RESID 68 (G): C 172.210 172.210 173.006 -0.796 RESID 68 (G): CA 46.559 46.559 44.937 1.622 RESID 68 (G): H 9.704 9.704 9.287 0.417 RESID 69 (V): N 126.372 126.372 118.589 7.783 RESID 69 (V): HA 3.831 3.831 4.428 -0.597 RESID 69 (V): C 173.538 173.538 173.815 -0.277 RESID 69 (V): CA 61.368 61.368 58.179 3.189 RESID 69 (V): CB 32.523 32.523 32.880 -0.358 RESID 69 (V): H 9.113 9.113 7.379 1.734 RESID 70 (P): HA 4.950 4.950 3.816 1.134 RESID 70 (P): C 175.019 175.019 175.697 -0.678 RESID 70 (P): CA 63.348 63.348 62.084 1.264 RESID 70 (P): CB 32.358 32.358 32.217 0.141 RESID 71 (D): N 118.986 118.986 119.210 -0.224 RESID 71 (D): HA 4.433 4.433 4.434 -0.001 RESID 71 (D): C 175.166 175.166 175.944 -0.778 RESID 71 (D): CA 55.368 55.368 54.184 1.184 RESID 71 (D): CB 39.864 39.864 41.794 -1.930 RESID 71 (D): H 8.054 8.054 7.662 0.392 RESID 72 (V): N 112.953 112.953 115.353 -2.400 RESID 72 (V): HA 4.296 4.296 4.362 -0.066 RESID 72 (V): C 174.330 174.330 174.128 0.202 RESID 72 (V): CA 59.645 59.645 60.693 -1.048 RESID 72 (V): CB 33.872 33.872 34.630 -0.758 RESID 72 (V): H 6.430 6.430 7.002 -0.572 RESID 73 (A): N 125.869 125.869 129.182 -3.313 RESID 73 (A): HA 4.305 4.305 4.608 -0.303 RESID 73 (A): C 177.382 177.382 176.288 1.094 RESID 73 (A): CA 52.049 52.049 51.682 0.367 RESID 73 (A): CB 19.951 19.951 21.129 -1.178 RESID 73 (A): H 8.177 8.177 8.202 -0.025 RESID 74 (E): N 120.724 120.724 119.088 1.636 RESID 74 (E): HA 4.103 4.103 4.394 -0.291 RESID 74 (E): C 176.246 176.246 174.176 2.070 RESID 74 (E): CA 56.792 56.792 56.956 -0.164 RESID 74 (E): CB 29.785 29.785 31.200 -1.415 RESID 74 (E): H 8.381 8.381 8.482 -0.101 RESID 75 (Y): N 121.473 121.473 124.466 -2.993 RESID 75 (Y): HA 4.445 4.445 4.574 -0.129 RESID 75 (Y): C 175.633 175.633 174.589 1.044 RESID 75 (Y): CA 58.327 58.327 58.231 0.096 RESID 75 (Y): CB 38.413 38.413 38.344 0.068 RESID 75 (Y): H 8.065 8.065 8.581 -0.516 RESID 76 (S): N 117.860 117.860 119.249 -1.389 RESID 76 (S): HA 3.886 3.886 4.301 -0.415 RESID 76 (S): C 173.859 173.859 173.454 0.405 RESID 76 (S): CA 58.250 58.250 59.305 -1.055 RESID 76 (S): CB 64.117 64.117 63.609 0.508 RESID 76 (S): H 7.748 7.748 8.918 -1.170 RESID 77 (L): N 123.789 123.789 122.352 1.437 RESID 77 (L): HA 4.146 4.146 4.676 -0.530 RESID 77 (L): C 176.451 176.451 176.703 -0.252 RESID 77 (L): CA 55.464 55.464 53.995 1.469 RESID 77 (L): CB 41.957 41.957 41.379 0.578 RESID 77 (L): H 7.979 7.979 8.436 -0.457 RESID 78 (F): N 119.275 119.275 121.544 -2.269 RESID 78 (F): HA 4.876 4.876 4.263 0.613 RESID 78 (F): C 173.844 173.844 174.333 -0.489 RESID 78 (F): CA 55.372 55.372 60.738 -5.366 RESID 78 (F): CB 39.164 39.164 37.251 1.913 RESID 78 (F): H 7.827 7.827 8.649 -0.822 RESID 79 (P): HA 4.356 4.356 4.386 -0.030 RESID 79 (P): C 176.433 176.433 175.688 0.745 RESID 79 (P): CA 63.850 63.850 62.975 0.875 RESID 79 (P): CB 31.692 31.692 32.316 -0.624 RESID 80 (N): N 118.057 118.057 121.455 -3.398 RESID 80 (N): HA 4.647 4.647 4.813 -0.166 RESID 80 (N): C 174.305 174.305 175.035 -0.730 RESID 80 (N): CA 52.860 52.860 52.842 0.019 RESID 80 (N): CB 39.583 39.583 39.333 0.250 RESID 80 (N): H 8.068 8.068 8.519 -0.451 RESID 81 (S): HA 4.565 4.565 4.302 0.263 RESID 81 (S): CA 56.800 56.800 57.876 -1.076 RESID 81 (S): CB 63.128 63.128 63.908 -0.780 RESID 82 (P): HA 4.461 4.461 4.405 0.056 RESID 82 (P): C 174.589 174.589 175.771 -1.182 RESID 82 (P): CA 63.646 63.646 64.295 -0.649 RESID 82 (P): CB 31.254 31.254 31.975 -0.721 RESID 83 (K): N 114.578 114.578 114.672 -0.094 RESID 83 (K): HA 4.153 4.153 5.030 -0.877 RESID 83 (K): C 175.308 175.308 175.530 -0.222 RESID 83 (K): CA 54.407 54.407 53.633 0.774 RESID 83 (K): CB 34.418 34.418 34.872 -0.454 RESID 83 (K): H 7.356 7.356 7.258 0.098 RESID 84 (W): N 122.455 122.455 121.251 1.204 RESID 84 (W): HA 4.020 4.020 4.709 -0.689 RESID 84 (W): C 177.636 177.636 177.635 0.001 RESID 84 (W): CA 57.471 57.471 58.188 -0.717 RESID 84 (W): CB 30.318 30.318 28.406 1.912 RESID 84 (W): H 8.050 8.050 8.699 -0.649 RESID 85 (T): N 113.501 113.501 116.942 -3.441 RESID 85 (T): HA 4.573 4.573 4.409 0.164 RESID 85 (T): C 174.757 174.757 174.678 0.079 RESID 85 (T): CA 62.130 62.130 61.747 0.383 RESID 85 (T): CB 69.107 69.107 69.464 -0.357 RESID 85 (T): H 8.861 8.861 8.551 0.310 RESID 86 (S): N 117.270 117.270 118.117 -0.847 RESID 86 (S): HA 4.741 4.741 4.403 0.338 RESID 86 (S): C 173.457 173.457 174.697 -1.240 RESID 86 (S): CA 56.739 56.739 59.037 -2.298 RESID 86 (S): CB 64.717 64.717 64.017 0.700 RESID 86 (S): H 7.743 7.743 8.027 -0.284 RESID 87 (K): N 120.329 120.329 119.274 1.055 RESID 87 (K): HA 4.229 4.229 4.303 -0.074 RESID 87 (K): CA 57.592 57.592 57.450 0.142 RESID 87 (K): CB 32.123 32.123 32.845 -0.722 RESID 87 (K): H 8.285 8.285 8.321 -0.036 RESID 88 (V): N 117.531 117.531 117.559 -0.028 RESID 88 (V): HA 4.655 4.655 5.026 -0.371 RESID 88 (V): C 174.868 174.868 174.285 0.583 RESID 88 (V): CA 60.095 60.095 60.642 -0.547 RESID 88 (V): CB 33.695 33.695 35.556 -1.861 RESID 88 (V): H 7.428 7.428 7.382 0.046 RESID 89 (V): N 131.452 131.452 125.556 5.896 RESID 89 (V): HA 4.159 4.159 4.581 -0.422 RESID 89 (V): C 175.758 175.758 175.344 0.414 RESID 89 (V): CA 60.721 60.721 60.477 0.244 RESID 89 (V): CB 34.173 34.173 34.700 -0.527 RESID 89 (V): H 8.603 8.603 8.640 -0.037 RESID 90 (T): N 118.206 118.206 116.653 1.553 RESID 90 (T): HA 5.649 5.649 5.606 0.043 RESID 90 (T): C 174.579 174.579 173.551 1.028 RESID 90 (T): CA 58.959 58.959 59.007 -0.048 RESID 90 (T): CB 72.288 72.288 72.429 -0.141 RESID 90 (T): H 9.021 9.021 8.302 0.719 RESID 91 (Y): N 118.117 118.117 115.316 2.801 RESID 91 (Y): HA 5.698 5.698 5.489 0.209 RESID 91 (Y): C 171.233 171.233 172.862 -1.629 RESID 91 (Y): CA 55.432 55.432 55.981 -0.549 RESID 91 (Y): CB 42.260 42.260 41.186 1.074 RESID 91 (Y): H 8.555 8.555 7.990 0.565 RESID 92 (R): N 120.252 120.252 120.181 0.071 RESID 92 (R): HA 4.697 4.697 4.654 0.043 RESID 92 (R): C 173.932 173.932 174.543 -0.611 RESID 92 (R): CA 54.841 54.841 54.182 0.659 RESID 92 (R): CB 34.686 34.686 34.869 -0.183 RESID 92 (R): H 8.520 8.520 8.512 0.008 RESID 93 (I): N 128.305 128.305 126.711 1.594 RESID 93 (I): HA 4.632 4.632 4.418 0.214 RESID 93 (I): C 175.468 175.468 176.406 -0.938 RESID 93 (I): CA 61.228 61.228 60.132 1.097 RESID 93 (I): CB 37.225 37.225 36.809 0.415 RESID 93 (I): H 8.886 8.886 8.696 0.190 RESID 94 (V): N 126.647 126.647 128.250 -1.603 RESID 94 (V): HA 3.996 3.996 4.150 -0.154 RESID 94 (V): C 175.670 175.670 176.449 -0.779 RESID 94 (V): CA 63.414 63.414 63.147 0.267 RESID 94 (V): CB 33.019 33.019 32.400 0.619 RESID 94 (V): H 9.517 9.517 8.628 0.889 RESID 95 (S): N 113.398 113.398 112.655 0.743 RESID 95 (S): HA 4.701 4.701 4.768 -0.067 RESID 95 (S): C 170.684 170.684 172.592 -1.908 RESID 95 (S): CA 56.945 56.945 57.338 -0.393 RESID 95 (S): CB 65.276 65.276 64.906 0.370 RESID 95 (S): H 7.463 7.463 7.625 -0.162 RESID 96 (Y): N 116.512 116.512 119.795 -3.283 RESID 96 (Y): HA 4.264 4.264 4.660 -0.396 RESID 96 (Y): C 174.856 174.856 174.390 0.466 RESID 96 (Y): CA 58.637 58.637 56.412 2.225 RESID 96 (Y): CB 41.163 41.163 40.144 1.019 RESID 96 (Y): H 8.240 8.240 8.101 0.139 RESID 97 (T): CA 57.798 57.798 61.285 -3.487 RESID 97 (T): CB 67.420 67.420 69.476 -2.056 RESID 98 (R): N 128.156 128.156 123.316 4.840 RESID 98 (R): HA 4.325 4.325 4.159 0.166 RESID 98 (R): C 177.625 177.625 176.256 1.369 RESID 98 (R): CA 57.214 57.214 57.982 -0.768 RESID 98 (R): CB 29.480 29.480 29.878 -0.398 RESID 98 (R): H 8.914 8.914 8.555 0.359 RESID 99 (D): N 120.592 120.592 117.375 3.217 RESID 99 (D): HA 4.381 4.381 4.674 -0.293 RESID 99 (D): C 175.679 175.679 175.441 0.238 RESID 99 (D): CA 56.436 56.436 54.508 1.928 RESID 99 (D): CB 42.370 42.370 41.739 0.631 RESID 99 (D): H 8.708 8.708 8.021 0.687 RESID 100 (L): N 116.829 116.829 119.416 -2.587 RESID 100 (L): HA 4.956 4.956 4.667 0.289 RESID 100 (L): C 173.335 173.335 174.239 -0.904 RESID 100 (L): CA 51.037 51.037 51.972 -0.935 RESID 100 (L): CB 46.267 46.267 44.221 2.046 RESID 100 (L): H 6.916 6.916 7.237 -0.321 RESID 102 (H): HA 4.175 4.175 4.178 -0.003 RESID 102 (H): C 177.649 177.649 177.596 0.053 RESID 102 (H): CA 58.673 58.673 59.244 -0.571 RESID 102 (H): CB 28.434 28.434 30.114 -1.680 RESID 103 (I): N 115.170 115.170 118.084 -2.914 RESID 103 (I): HA 4.173 4.173 3.879 0.294 RESID 103 (I): C 177.214 177.214 177.182 0.032 RESID 103 (I): CA 63.165 63.165 64.284 -1.119 RESID 103 (I): CB 37.765 37.765 37.919 -0.154 RESID 103 (I): H 8.234 8.234 8.197 0.037 RESID 104 (T): N 119.374 119.374 117.041 2.333 RESID 104 (T): HA 4.045 4.045 4.039 0.006 RESID 104 (T): C 175.612 175.612 176.659 -1.047 RESID 104 (T): CA 66.568 66.568 67.098 -0.530 RESID 104 (T): CB 68.077 68.077 68.517 -0.440 RESID 104 (T): H 6.947 6.947 7.747 -0.800 RESID 105 (V): N 123.263 123.263 121.504 1.759 RESID 105 (V): HA 3.438 3.438 3.173 0.265 RESID 105 (V): C 177.322 177.322 177.173 0.149 RESID 105 (V): CA 67.947 67.947 67.166 0.781 RESID 105 (V): CB 31.269 31.269 31.102 0.168 RESID 105 (V): H 7.407 7.407 8.033 -0.626 RESID 106 (D): N 119.972 119.972 120.015 -0.043 RESID 106 (D): HA 4.322 4.322 4.468 -0.146 RESID 106 (D): C 179.747 179.747 178.347 1.400 RESID 106 (D): CA 58.235 58.235 57.453 0.782 RESID 106 (D): CB 40.362 40.362 40.868 -0.506 RESID 106 (D): H 8.627 8.627 8.123 0.504 RESID 107 (R): N 121.033 121.033 118.510 2.523 RESID 107 (R): HA 4.178 4.178 4.139 0.039 RESID 107 (R): C 179.485 179.485 178.591 0.894 RESID 107 (R): CA 59.580 59.580 59.013 0.567 RESID 107 (R): CB 30.208 30.208 29.772 0.436 RESID 107 (R): H 8.356 8.356 7.914 0.442 RESID 108 (L): N 121.463 121.463 120.805 0.658 RESID 108 (L): HA 4.305 4.305 4.219 0.086 RESID 108 (L): C 178.852 178.852 179.050 -0.198 RESID 108 (L): CA 57.882 57.882 57.470 0.412 RESID 108 (L): CB 41.315 41.315 41.484 -0.169 RESID 108 (L): H 8.790 8.790 7.857 0.933 RESID 109 (V): N 120.233 120.233 116.460 3.773 RESID 109 (V): HA 3.400 3.400 3.696 -0.296 RESID 109 (V): C 177.019 177.019 177.672 -0.653 RESID 109 (V): CA 68.046 68.046 67.139 0.907 RESID 109 (V): CB 31.189 31.189 31.500 -0.311 RESID 109 (V): H 8.787 8.787 8.072 0.715 RESID 110 (S): N 112.862 112.862 115.722 -2.860 RESID 110 (S): HA 4.300 4.300 4.164 0.136 RESID 110 (S): C 176.770 176.770 176.910 -0.140 RESID 110 (S): CA 61.744 61.744 62.015 -0.271 RESID 110 (S): CB 62.742 62.742 62.948 -0.206 RESID 110 (S): H 7.605 7.605 7.857 -0.252 RESID 111 (K): N 122.319 122.319 121.860 0.459 RESID 111 (K): HA 4.061 4.061 4.111 -0.050 RESID 111 (K): C 178.309 178.309 178.209 0.100 RESID 111 (K): CA 59.814 59.814 59.319 0.495 RESID 111 (K): CB 32.509 32.509 32.506 0.003 RESID 111 (K): H 8.156 8.156 8.047 0.109 RESID 112 (A): N 124.147 124.147 120.315 3.832 RESID 112 (A): HA 4.099 4.099 4.496 -0.397 RESID 112 (A): C 179.445 179.445 179.278 0.167 RESID 112 (A): CA 55.226 55.226 54.097 1.129 RESID 112 (A): CB 19.974 19.974 19.344 0.630 RESID 112 (A): H 8.278 8.278 7.496 0.782 RESID 113 (L): N 116.195 116.195 120.695 -4.500 RESID 113 (L): HA 3.751 3.751 4.112 -0.361 RESID 113 (L): C 179.537 179.537 177.968 1.569 RESID 113 (L): CA 57.744 57.744 58.062 -0.318 RESID 113 (L): CB 40.555 40.555 42.052 -1.497 RESID 113 (L): H 8.021 8.021 8.594 -0.573 RESID 114 (N): N 116.570 116.570 117.682 -1.112 RESID 114 (N): HA 4.546 4.546 4.582 -0.036 RESID 114 (N): C 177.136 177.136 177.595 -0.459 RESID 114 (N): CA 55.764 55.764 56.363 -0.599 RESID 114 (N): CB 38.623 38.623 38.567 0.056 RESID 114 (N): H 8.212 8.212 8.338 -0.126 RESID 115 (M): N 122.055 122.055 118.954 3.101 RESID 115 (M): HA 4.010 4.010 3.991 0.019 RESID 115 (M): C 177.681 177.681 177.893 -0.212 RESID 115 (M): CA 59.445 59.445 58.873 0.572 RESID 115 (M): CB 31.616 31.616 32.157 -0.541 RESID 115 (M): H 7.937 7.937 7.757 0.180 RESID 116 (W): N 117.115 117.115 118.985 -1.870 RESID 116 (W): HA 4.518 4.518 4.270 0.248 RESID 116 (W): C 179.054 179.054 179.452 -0.398 RESID 116 (W): CA 59.511 59.511 59.082 0.429 RESID 116 (W): CB 30.873 30.873 29.229 1.644 RESID 116 (W): H 6.783 6.783 7.492 -0.709 RESID 117 (G): N 104.511 104.511 106.301 -1.790 RESID 117 (G): C 175.035 175.035 175.824 -0.789 RESID 117 (G): CA 46.997 46.997 46.268 0.729 RESID 117 (G): H 9.302 9.302 7.887 1.415 RESID 118 (K): N 118.580 118.580 119.858 -1.278 RESID 118 (K): HA 4.207 4.207 3.991 0.215 RESID 118 (K): C 177.235 177.235 177.388 -0.153 RESID 118 (K): CA 57.891 57.891 57.989 -0.098 RESID 118 (K): CB 31.905 31.905 32.410 -0.505 RESID 118 (K): H 7.940 7.940 7.712 0.228 RESID 119 (E): N 113.749 113.749 116.682 -2.933 RESID 119 (E): HA 4.838 4.838 4.361 0.477 RESID 119 (E): C 178.024 178.024 175.474 2.550 RESID 119 (E): CA 55.275 55.275 56.008 -0.733 RESID 119 (E): CB 30.686 30.686 29.904 0.782 RESID 119 (E): H 7.763 7.763 7.508 0.255 RESID 120 (I): N 111.144 111.144 113.319 -2.175 RESID 120 (I): HA 5.371 5.371 4.645 0.726 RESID 120 (I): C 174.033 174.033 174.319 -0.286 RESID 120 (I): CA 58.454 58.454 57.547 0.907 RESID 120 (I): CB 41.929 41.929 39.853 2.076 RESID 120 (I): H 7.518 7.518 7.490 0.028 RESID 121 (P): HA 4.662 4.662 4.449 0.213 RESID 121 (P): C 174.784 174.784 176.369 -1.585 RESID 121 (P): CA 62.015 62.015 62.995 -0.980 RESID 121 (P): CB 29.385 29.385 30.052 -0.666 RESID 122 (L): N 121.531 121.531 119.066 2.465 RESID 122 (L): HA 4.339 4.339 4.550 -0.211 RESID 122 (L): C 173.977 173.977 176.669 -2.692 RESID 122 (L): CA 54.558 54.558 54.433 0.125 RESID 122 (L): CB 45.399 45.399 43.318 2.081 RESID 122 (L): H 6.847 6.847 7.472 -0.625 RESID 123 (H): N 121.054 121.054 118.497 2.557 RESID 123 (H): HA 4.607 4.607 4.799 -0.192 RESID 123 (H): C 172.820 172.820 173.840 -1.020 RESID 123 (H): CA 54.509 54.509 55.285 -0.777 RESID 123 (H): CB 33.110 33.110 32.515 0.595 RESID 123 (H): H 7.760 7.760 8.691 -0.931 RESID 124 (F): N 120.465 120.465 124.874 -4.409 RESID 124 (F): HA 5.834 5.834 5.413 0.421 RESID 124 (F): C 175.677 175.677 175.625 0.052 RESID 124 (F): CA 56.292 56.292 55.664 0.628 RESID 124 (F): CB 41.822 41.822 41.158 0.664 RESID 124 (F): H 8.306 8.306 8.739 -0.433 RESID 125 (R): N 124.008 124.008 124.488 -0.480 RESID 125 (R): HA 4.711 4.711 4.859 -0.148 RESID 125 (R): C 172.901 172.901 175.268 -2.367 RESID 125 (R): CA 54.274 54.274 54.842 -0.568 RESID 125 (R): CB 33.822 33.822 34.306 -0.484 RESID 125 (R): H 8.426 8.426 9.004 -0.578 RESID 126 (K): N 130.004 130.004 123.489 6.515 RESID 126 (K): HA 3.383 3.383 4.114 -0.731 RESID 126 (K): C 176.126 176.126 175.675 0.451 RESID 126 (K): CA 56.181 56.181 55.847 0.334 RESID 126 (K): CB 33.027 33.027 33.851 -0.824 RESID 126 (K): H 8.481 8.481 8.589 -0.108 RESID 127 (V): N 125.288 125.288 119.114 6.174 RESID 127 (V): HA 4.505 4.505 4.142 0.363 RESID 127 (V): C 175.565 175.565 175.143 0.422 RESID 127 (V): CA 59.949 59.949 61.738 -1.789 RESID 127 (V): CB 34.362 34.362 32.041 2.321 RESID 127 (V): H 8.721 8.721 8.207 0.514 RESID 128 (V): N 117.467 117.467 121.395 -3.928 RESID 128 (V): HA 4.329 4.329 4.044 0.285 RESID 128 (V): C 174.622 174.622 174.814 -0.192 RESID 128 (V): CA 62.118 62.118 61.381 0.737 RESID 128 (V): CB 32.510 32.510 32.019 0.491 RESID 128 (V): H 8.406 8.406 8.078 0.328 RESID 129 (W): N 119.986 119.986 120.697 -0.711 RESID 129 (W): HA 4.716 4.716 4.803 -0.087 RESID 129 (W): C 174.536 174.536 176.309 -1.773 RESID 129 (W): CA 55.917 55.917 56.712 -0.795 RESID 129 (W): CB 32.014 32.014 29.920 2.094 RESID 129 (W): H 7.435 7.435 7.214 0.221 RESID 130 (G): N 109.900 109.900 113.620 -3.720 RESID 130 (G): C 173.187 173.187 173.299 -0.112 RESID 130 (G): CA 44.480 44.480 44.363 0.117 RESID 130 (G): H 8.006 8.006 8.170 -0.164 RESID 131 (T): N 116.142 116.142 112.869 3.273 RESID 131 (T): HA 4.162 4.162 4.424 -0.262 RESID 131 (T): C 172.766 172.766 173.763 -0.997 RESID 131 (T): CA 63.212 63.212 61.111 2.101 RESID 131 (T): CB 69.308 69.308 70.243 -0.935 RESID 131 (T): H 8.233 8.233 8.293 -0.060 RESID 132 (A): N 129.807 129.807 124.764 5.043 RESID 132 (A): HA 4.516 4.516 4.552 -0.036 RESID 132 (A): C 175.358 175.358 176.474 -1.116 RESID 132 (A): CA 49.366 49.366 50.715 -1.349 RESID 132 (A): CB 22.798 22.798 21.855 0.943 RESID 132 (A): H 7.962 7.962 8.349 -0.387 RESID 133 (D): N 122.896 122.896 119.348 3.548 RESID 133 (D): HA 4.421 4.421 4.517 -0.096 RESID 133 (D): C 177.314 177.314 176.851 0.463 RESID 133 (D): CA 57.919 57.919 56.216 1.703 RESID 133 (D): CB 40.471 40.471 41.492 -1.021 RESID 133 (D): H 8.251 8.251 8.159 0.092 RESID 134 (I): N 125.472 125.472 121.986 3.486 RESID 134 (I): HA 4.143 4.143 4.331 -0.188 RESID 134 (I): C 174.201 174.201 174.770 -0.569 RESID 134 (I): CA 61.271 61.271 60.629 0.642 RESID 134 (I): CB 38.710 38.710 37.492 1.218 RESID 134 (I): H 8.802 8.802 8.107 0.695 RESID 135 (M): N 127.265 127.265 127.851 -0.586 RESID 135 (M): HA 5.192 5.192 5.305 -0.113 RESID 135 (M): C 176.206 176.206 175.307 0.899 RESID 135 (M): CA 53.626 53.626 52.647 0.979 RESID 135 (M): CB 32.639 32.639 33.798 -1.159 RESID 135 (M): H 7.418 7.418 8.098 -0.680 RESID 136 (I): N 125.440 125.440 122.996 2.444 RESID 136 (I): HA 5.589 5.589 4.879 0.710 RESID 136 (I): C 175.190 175.190 175.869 -0.679 RESID 136 (I): CA 60.108 60.108 58.895 1.213 RESID 136 (I): CB 40.940 40.940 36.883 4.057 RESID 136 (I): H 9.124 9.124 8.685 0.439 RESID 137 (G): N 112.211 112.211 114.469 -2.258 RESID 137 (G): C 170.855 170.855 171.826 -0.971 RESID 137 (G): CA 45.405 45.405 44.024 1.381 RESID 137 (G): H 8.594 8.594 8.141 0.453 RESID 138 (F): N 119.463 119.463 119.739 -0.276 RESID 138 (F): HA 5.496 5.496 5.259 0.237 RESID 138 (F): C 175.186 175.186 175.754 -0.568 RESID 138 (F): CA 55.995 55.995 57.590 -1.595 RESID 138 (F): CB 41.442 41.442 42.204 -0.762 RESID 138 (F): H 7.857 7.857 8.495 -0.638 RESID 139 (A): N 123.914 123.914 124.584 -0.670 RESID 139 (A): HA 4.731 4.731 4.579 0.152 RESID 139 (A): C 174.613 174.613 174.761 -0.148 RESID 139 (A): CA 51.035 51.035 52.121 -1.087 RESID 139 (A): CB 22.472 22.472 20.459 2.013 RESID 139 (A): H 8.955 8.955 8.557 0.398 RESID 140 (R): N 118.339 118.339 119.648 -1.309 RESID 140 (R): HA 5.106 5.106 5.105 0.001 RESID 140 (R): C 176.201 176.201 178.370 -2.169 RESID 140 (R): CA 54.166 54.166 54.724 -0.558 RESID 140 (R): CB 33.469 33.469 32.204 1.265 RESID 140 (R): H 8.546 8.546 8.574 -0.028 RESID 141 (G): N 108.916 108.916 109.446 -0.530 RESID 141 (G): C 175.595 175.595 175.764 -0.169 RESID 141 (G): CA 46.290 46.290 47.406 -1.116 RESID 141 (G): H 8.989 8.989 9.191 -0.202 RESID 142 (A): N 121.448 121.448 123.298 -1.850 RESID 142 (A): HA 4.408 4.408 4.189 0.219 RESID 142 (A): C 177.027 177.027 178.192 -1.165 RESID 142 (A): CA 53.277 53.277 53.595 -0.318 RESID 142 (A): CB 17.964 17.964 18.175 -0.211 RESID 142 (A): H 8.642 8.642 8.379 0.263 RESID 143 (H): N 120.356 120.356 114.715 5.641 RESID 143 (H): HA 5.157 5.157 4.415 0.742 RESID 143 (H): C 174.303 174.303 176.263 -1.960 RESID 143 (H): CA 55.453 55.453 56.151 -0.698 RESID 143 (H): CB 27.791 27.791 29.692 -1.901 RESID 143 (H): H 8.990 8.990 8.143 0.847 RESID 144 (G): N 112.517 112.517 108.100 4.417 RESID 144 (G): C 173.758 173.758 172.994 0.764 RESID 144 (G): CA 46.095 46.095 44.380 1.715 RESID 144 (G): H 5.175 5.175 7.498 -2.323 RESID 145 (D): N 117.762 117.762 120.081 -2.319 RESID 145 (D): HA 4.698 4.698 4.803 -0.105 RESID 145 (D): C 175.851 175.851 175.650 0.201 RESID 145 (D): CA 51.959 51.959 52.723 -0.764 RESID 145 (D): CB 41.799 41.799 43.704 -1.905 RESID 145 (D): H 7.096 7.096 7.786 -0.690 RESID 146 (S): N 125.540 125.540 117.715 7.825 RESID 146 (S): HA 4.204 4.204 4.148 0.056 RESID 146 (S): C 172.319 172.319 173.615 -1.296 RESID 146 (S): CA 58.862 58.862 58.539 0.323 RESID 146 (S): CB 62.933 62.933 63.208 -0.275 RESID 146 (S): H 8.261 8.261 8.199 0.062 RESID 147 (Y): N 120.757 120.757 117.833 2.924 RESID 147 (Y): HA 4.822 4.822 4.329 0.493 RESID 147 (Y): C 170.372 170.372 173.570 -3.198 RESID 147 (Y): CA 53.268 53.268 56.827 -3.558 RESID 147 (Y): CB 38.296 38.296 37.147 1.149 RESID 147 (Y): H 7.450 7.450 8.063 -0.613 RESID 148 (P): HA 4.872 4.872 4.577 0.295 RESID 148 (P): C 179.009 179.009 177.073 1.936 RESID 148 (P): CA 63.375 63.375 62.548 0.827 RESID 148 (P): CB 30.909 30.909 32.649 -1.740 RESID 149 (F): N 120.514 120.514 122.949 -2.435 RESID 149 (F): C 176.813 176.813 176.442 0.371 RESID 149 (F): CA 58.453 58.453 59.512 -1.059 RESID 149 (F): CB 38.573 38.573 39.265 -0.692 RESID 149 (F): H 8.024 8.024 8.765 -0.741 RESID 150 (D): N 115.555 115.555 117.308 -1.753 RESID 150 (D): HA 4.839 4.839 4.489 0.350 RESID 150 (D): C 177.007 177.007 176.327 0.680 RESID 150 (D): CA 53.871 53.871 54.539 -0.668 RESID 150 (D): CB 41.936 41.936 39.358 2.578 RESID 150 (D): H 7.511 7.511 8.565 -1.054 RESID 151 (G): N 110.650 110.650 109.634 1.016 RESID 151 (G): C 170.281 170.281 172.123 -1.842 RESID 151 (G): CA 44.398 44.398 45.349 -0.951 RESID 151 (G): H 9.080 9.080 8.215 0.865 RESID 152 (P): HA 4.056 4.056 4.221 -0.165 RESID 152 (P): C 178.300 178.300 176.676 1.624 RESID 152 (P): CA 63.850 63.850 63.281 0.569 RESID 152 (P): CB 31.260 31.260 31.831 -0.571 RESID 153 (G): N 118.783 118.783 112.727 6.056 RESID 153 (G): C 174.098 174.098 173.287 0.811 RESID 153 (G): CA 43.606 43.606 44.320 -0.714 RESID 153 (G): H 11.431 11.431 8.060 3.371 RESID 154 (N): N 120.679 120.679 121.741 -1.062 RESID 154 (N): HA 4.244 4.244 4.237 0.007 RESID 154 (N): C 174.636 174.636 174.579 0.057 RESID 154 (N): CA 56.668 56.668 54.529 2.139 RESID 154 (N): CB 36.971 36.971 38.522 -1.551 RESID 154 (N): H 9.247 9.247 8.486 0.761 RESID 155 (T): N 118.252 118.252 111.753 6.499 RESID 155 (T): HA 5.577 5.577 4.359 1.218 RESID 155 (T): C 176.596 176.596 173.074 3.522 RESID 155 (T): CA 61.731 61.731 62.992 -1.261 RESID 155 (T): CB 71.325 71.325 68.729 2.596 RESID 155 (T): H 9.501 9.501 8.406 1.095 RESID 156 (L): N 122.598 122.598 121.725 0.873 RESID 156 (L): HA 4.871 4.871 4.563 0.308 RESID 156 (L): C 175.655 175.655 176.069 -0.414 RESID 156 (L): CA 55.538 55.538 56.380 -0.843 RESID 156 (L): CB 44.511 44.511 42.845 1.666 RESID 156 (L): H 8.492 8.492 8.356 0.136 RESID 157 (A): N 115.389 115.389 115.490 -0.101 RESID 157 (A): HA 5.035 5.035 4.898 0.137 RESID 157 (A): C 175.739 175.739 175.200 0.539 RESID 157 (A): CA 50.939 50.939 51.643 -0.704 RESID 157 (A): CB 22.454 22.454 20.799 1.655 RESID 157 (A): H 7.567 7.567 7.808 -0.241 RESID 158 (H): N 111.900 111.900 118.486 -6.586 RESID 158 (H): HA 4.605 4.605 4.899 -0.294 RESID 158 (H): C 170.186 170.186 172.592 -2.406 RESID 158 (H): CA 56.075 56.075 54.276 1.800 RESID 158 (H): CB 30.186 30.186 31.664 -1.478 RESID 158 (H): H 8.757 8.757 8.120 0.637 RESID 159 (A): N 118.286 118.286 126.488 -8.202 RESID 159 (A): HA 4.654 4.654 4.365 0.289 RESID 159 (A): C 174.036 174.036 175.534 -1.498 RESID 159 (A): CA 51.133 51.133 50.541 0.592 RESID 159 (A): CB 24.037 24.037 21.690 2.347 RESID 159 (A): H 6.110 6.110 8.339 -2.229 RESID 160 (F): N 117.937 117.937 118.102 -0.165 RESID 160 (F): HA 4.503 4.503 4.784 -0.281 RESID 160 (F): C 174.455 174.455 175.222 -0.767 RESID 160 (F): CA 56.813 56.813 54.581 2.232 RESID 160 (F): CB 42.194 42.194 41.462 0.732 RESID 160 (F): H 7.912 7.912 8.035 -0.123 RESID 161 (A): N 123.531 123.531 122.801 0.730 RESID 161 (A): HA 4.491 4.491 4.709 -0.218 RESID 161 (A): C 175.503 175.503 176.291 -0.788 RESID 161 (A): CA 50.633 50.633 49.970 0.663 RESID 161 (A): CB 16.556 16.556 18.925 -2.369 RESID 161 (A): H 8.107 8.107 8.467 -0.360 RESID 162 (P): HA 2.910 2.910 4.865 -1.955 RESID 162 (P): C 173.465 173.465 176.090 -2.625 RESID 162 (P): CA 64.257 64.257 63.269 0.988 RESID 162 (P): CB 31.242 31.242 30.321 0.921 RESID 163 (G): N 107.206 107.206 110.578 -3.372 RESID 163 (G): C 172.092 172.092 173.007 -0.915 RESID 163 (G): CA 43.993 43.993 44.090 -0.097 RESID 163 (G): H 5.997 5.997 8.087 -2.090 RESID 165 (G): N 103.110 103.110 115.670 -12.560 RESID 165 (G): C 177.158 177.158 174.567 2.591 RESID 165 (G): CA 44.243 44.243 44.949 -0.706 RESID 165 (G): H 9.145 9.145 8.373 0.772 RESID 166 (L): HA 4.179 4.179 4.257 -0.078 RESID 166 (L): C 176.437 176.437 177.864 -1.427 RESID 166 (L): CA 56.200 56.200 56.197 0.003 RESID 166 (L): CB 41.834 41.834 40.689 1.145 RESID 167 (G): N 103.318 103.318 105.602 -2.284 RESID 167 (G): C 174.803 174.803 174.927 -0.124 RESID 167 (G): CA 47.233 47.233 44.766 2.467 RESID 167 (G): H 7.768 7.768 7.339 0.429 RESID 168 (G): N 121.051 121.051 109.378 11.673 RESID 168 (G): C 172.122 172.122 174.527 -2.405 RESID 168 (G): CA 46.602 46.602 45.327 1.275 RESID 168 (G): H 7.698 7.698 8.494 -0.796 RESID 169 (D): N 123.641 123.641 122.332 1.309 RESID 169 (D): C 173.942 173.942 173.849 0.093 RESID 169 (D): CA 55.842 55.842 54.632 1.210 RESID 169 (D): CB 39.870 39.870 41.199 -1.329 RESID 169 (D): H 8.595 8.595 7.644 0.951 RESID 170 (A): N 119.366 119.366 124.218 -4.852 RESID 170 (A): HA 4.730 4.730 4.314 0.416 RESID 170 (A): C 174.593 174.593 175.048 -0.455 RESID 170 (A): CA 51.124 51.124 50.644 0.480 RESID 170 (A): CB 22.335 22.335 21.167 1.168 RESID 170 (A): H 8.324 8.324 8.488 -0.164 RESID 171 (H): N 120.239 120.239 121.077 -0.838 RESID 171 (H): HA 5.748 5.748 5.250 0.498 RESID 171 (H): C 172.949 172.949 173.870 -0.921 RESID 171 (H): CA 50.724 50.724 53.437 -2.713 RESID 171 (H): CB 34.541 34.541 33.064 1.477 RESID 171 (H): H 8.499 8.499 7.741 0.758 RESID 172 (F): N 121.125 121.125 121.360 -0.235 RESID 172 (F): HA 4.528 4.528 4.454 0.074 RESID 172 (F): C 173.875 173.875 174.257 -0.382 RESID 172 (F): CA 56.920 56.920 56.619 0.301 RESID 172 (F): CB 41.903 41.903 40.764 1.139 RESID 172 (F): H 8.445 8.445 7.991 0.454 RESID 173 (D): N 124.014 124.014 122.747 1.267 RESID 173 (D): HA 3.914 3.914 4.341 -0.427 RESID 173 (D): C 178.613 178.613 177.872 0.741 RESID 173 (D): CA 54.798 54.798 53.456 1.342 RESID 173 (D): CB 40.743 40.743 40.580 0.163 RESID 173 (D): H 7.927 7.927 8.620 -0.693 RESID 174 (E): N 132.469 132.469 126.824 5.645 RESID 174 (E): C 176.442 176.442 177.142 -0.700 RESID 174 (E): CA 57.184 57.184 58.740 -1.556 RESID 174 (E): CB 30.285 30.285 29.156 1.129 RESID 174 (E): H 9.528 9.528 8.636 0.892 RESID 175 (D): N 117.394 117.394 118.615 -1.221 RESID 175 (D): HA 4.793 4.793 4.661 0.132 RESID 175 (D): C 176.645 176.645 176.778 -0.133 RESID 175 (D): CA 55.931 55.931 55.364 0.567 RESID 175 (D): CB 40.141 40.141 41.486 -1.345 RESID 175 (D): H 8.768 8.768 8.520 0.248 RESID 176 (E): N 116.493 116.493 118.333 -1.840 RESID 176 (E): C 175.038 175.038 176.128 -1.090 RESID 176 (E): CA 53.665 53.665 55.954 -2.289 RESID 176 (E): CB 26.223 26.223 30.527 -4.304 RESID 176 (E): H 7.159 7.159 8.353 -1.194 RESID 177 (R): N 122.186 122.186 118.615 3.571 RESID 177 (R): HA 4.689 4.689 4.498 0.191 RESID 177 (R): C 174.482 174.482 174.339 0.143 RESID 177 (R): CA 53.687 53.687 54.790 -1.103 RESID 177 (R): CB 29.084 29.084 30.243 -1.159 RESID 177 (R): H 7.560 7.560 8.198 -0.638 RESID 178 (W): N 129.179 129.179 124.243 4.936 RESID 178 (W): HA 5.100 5.100 5.431 -0.331 RESID 178 (W): C 176.298 176.298 176.400 -0.102 RESID 178 (W): CA 56.813 56.813 55.981 0.832 RESID 178 (W): CB 31.197 31.197 32.282 -1.085 RESID 178 (W): H 8.807 8.807 8.660 0.147 RESID 179 (T): N 112.792 112.792 112.856 -0.064 RESID 179 (T): HA 4.985 4.985 4.645 0.340 RESID 179 (T): C 172.765 172.765 172.181 0.584 RESID 179 (T): CA 59.106 59.106 61.660 -2.554 RESID 179 (T): CB 71.786 71.786 69.951 1.835 RESID 179 (T): H 8.974 8.974 8.752 0.222 RESID 180 (D): N 122.074 122.074 124.868 -2.794 RESID 180 (D): HA 4.463 4.463 4.992 -0.529 RESID 180 (D): C 176.366 176.366 178.696 -2.330 RESID 180 (D): CA 53.043 53.043 56.071 -3.028 RESID 180 (D): CB 41.728 41.728 42.116 -0.388 RESID 180 (D): H 8.485 8.485 8.719 -0.234 RESID 181 (G): N 110.123 110.123 108.962 1.161 RESID 181 (G): C 174.325 174.325 175.593 -1.268 RESID 181 (G): CA 47.661 47.661 47.095 0.566 RESID 181 (G): H 8.569 8.569 8.471 0.098 RESID 182 (S): N 115.562 115.562 115.373 0.189 RESID 182 (S): HA 4.519 4.519 4.584 -0.065 RESID 182 (S): C 173.783 173.783 173.840 -0.057 RESID 182 (S): CA 57.965 57.965 57.906 0.059 RESID 182 (S): CB 64.166 64.166 64.072 0.094 RESID 182 (S): H 8.160 8.160 7.679 0.481 RESID 183 (S): N 117.153 117.153 114.661 2.492 RESID 183 (S): HA 4.275 4.275 4.184 0.091 RESID 183 (S): C 173.333 173.333 174.111 -0.778 RESID 183 (S): CA 59.902 59.902 59.500 0.402 RESID 183 (S): CB 64.941 64.941 61.944 2.997 RESID 183 (S): H 7.796 7.796 7.889 -0.093 RESID 184 (L): N 122.351 122.351 118.205 4.146 RESID 184 (L): HA 4.392 4.392 4.447 -0.055 RESID 184 (L): C 176.250 176.250 177.702 -1.452 RESID 184 (L): CA 55.575 55.575 55.856 -0.281 RESID 184 (L): CB 42.081 42.081 42.765 -0.684 RESID 184 (L): H 8.092 8.092 7.794 0.298 RESID 185 (G): N 108.871 108.871 106.456 2.415 RESID 185 (G): C 172.375 172.375 173.283 -0.908 RESID 185 (G): CA 44.380 44.380 44.240 0.140 RESID 185 (G): H 7.960 7.960 7.494 0.466 RESID 186 (I): N 123.096 123.096 121.823 1.273 RESID 186 (I): HA 3.841 3.841 4.154 -0.313 RESID 186 (I): C 175.350 175.350 175.929 -0.579 RESID 186 (I): CA 58.401 58.401 59.075 -0.674 RESID 186 (I): CB 35.456 35.456 35.098 0.358 RESID 186 (I): H 8.893 8.893 8.283 0.610 RESID 187 (N): N 127.167 127.167 127.050 0.117 RESID 187 (N): HA 4.353 4.353 5.003 -0.650 RESID 187 (N): C 175.849 175.849 176.925 -1.076 RESID 187 (N): CA 55.714 55.714 54.471 1.243 RESID 187 (N): CB 39.130 39.130 38.438 0.692 RESID 187 (N): H 8.580 8.580 8.322 0.258 RESID 188 (F): N 129.985 129.985 126.938 3.047 RESID 188 (F): HA 4.573 4.573 4.439 0.134 RESID 188 (F): C 175.578 175.578 177.425 -1.847 RESID 188 (F): CA 61.728 61.728 62.290 -0.562 RESID 188 (F): CB 39.432 39.432 39.589 -0.157 RESID 188 (F): H 9.361 9.361 8.475 0.886 RESID 189 (L): N 119.113 119.113 119.791 -0.678 RESID 189 (L): HA 3.801 3.801 4.179 -0.378 RESID 189 (L): C 179.601 179.601 178.504 1.097 RESID 189 (L): CA 58.509 58.509 58.356 0.153 RESID 189 (L): CB 39.877 39.877 41.343 -1.466 RESID 189 (L): H 8.562 8.562 7.914 0.648 RESID 190 (Y): HA 3.917 3.917 3.709 0.208 RESID 190 (Y): C 177.621 177.621 177.679 -0.058 RESID 190 (Y): CA 60.808 60.808 61.129 -0.321 RESID 190 (Y): CB 39.769 39.769 38.088 1.681 RESID 191 (A): N 120.352 120.352 121.278 -0.926 RESID 191 (A): HA 4.315 4.315 4.498 -0.183 RESID 191 (A): C 180.252 180.252 179.196 1.056 RESID 191 (A): CA 55.182 55.182 54.328 0.854 RESID 191 (A): CB 19.142 19.142 18.840 0.302 RESID 191 (A): H 7.993 7.993 8.988 -0.995 RESID 192 (A): N 121.409 121.409 121.585 -0.176 RESID 192 (A): HA 4.057 4.057 4.071 -0.014 RESID 192 (A): C 178.575 178.575 179.685 -1.110 RESID 192 (A): CA 55.185 55.185 55.607 -0.422 RESID 192 (A): CB 16.198 16.198 18.169 -1.971 RESID 192 (A): H 9.297 9.297 8.497 0.800 RESID 193 (T): N 116.996 116.996 114.428 2.568 RESID 193 (T): HA 3.833 3.833 4.168 -0.335 RESID 193 (T): CA 69.138 69.138 67.159 1.979 RESID 193 (T): CB 67.365 67.365 68.305 -0.940 RESID 193 (T): H 8.226 8.226 7.740 0.486 RESID 194 (H): N 120.296 120.296 122.944 -2.648 RESID 194 (H): HA 4.236 4.236 4.347 -0.111 RESID 194 (H): C 175.962 175.962 176.709 -0.747 RESID 194 (H): CA 59.747 59.747 58.634 1.113 RESID 194 (H): CB 27.919 27.919 29.731 -1.812 RESID 194 (H): H 7.782 7.782 7.638 0.143 RESID 195 (A): N 121.290 121.290 122.661 -1.371 RESID 195 (A): HA 4.156 4.156 3.960 0.196 RESID 195 (A): CA 55.964 55.964 54.725 1.238 RESID 195 (A): CB 18.710 18.710 18.617 0.093 RESID 195 (A): H 8.690 8.690 8.409 0.281 RESID 196 (L): N 114.899 114.899 118.438 -3.539 RESID 196 (L): HA 4.170 4.170 4.197 -0.027 RESID 196 (L): C 177.946 177.946 179.704 -1.758 RESID 196 (L): CA 56.228 56.228 57.277 -1.049 RESID 196 (L): CB 39.776 39.776 41.066 -1.290 RESID 196 (L): H 8.715 8.715 8.852 -0.137 RESID 197 (G): N 107.901 107.901 104.635 3.266 RESID 197 (G): C 178.641 178.641 175.356 3.285 RESID 197 (G): CA 47.567 47.567 46.733 0.834 RESID 197 (G): H 7.546 7.546 8.047 -0.501 RESID 198 (H): N 122.017 122.017 120.015 2.002 RESID 198 (H): HA 4.857 4.857 4.372 0.485 RESID 198 (H): C 179.874 179.874 178.405 1.469 RESID 198 (H): CA 58.522 58.522 58.109 0.413 RESID 198 (H): CB 27.546 27.546 29.416 -1.869 RESID 198 (H): H 7.196 7.196 7.241 -0.045 RESID 199 (S): N 118.486 118.486 115.720 2.766 RESID 199 (S): HA 4.490 4.490 4.673 -0.183 RESID 199 (S): C 174.493 174.493 175.836 -1.343 RESID 199 (S): CA 58.173 58.173 60.842 -2.669 RESID 199 (S): CB 63.589 63.589 63.180 0.409 RESID 199 (S): H 7.884 7.884 7.775 0.109 RESID 200 (L): N 114.686 114.686 118.385 -3.699 RESID 200 (L): C 177.720 177.720 177.247 0.473 RESID 200 (L): CA 54.837 54.837 54.234 0.603 RESID 200 (L): CB 42.357 42.357 40.629 1.728 RESID 200 (L): H 7.108 7.108 6.857 0.251 RESID 201 (G): N 108.363 108.363 106.636 1.727 RESID 201 (G): C 174.008 174.008 174.595 -0.587 RESID 201 (G): CA 44.414 44.414 45.662 -1.248 RESID 201 (G): H 8.195 8.195 7.977 0.218 RESID 202 (M): N 119.635 119.635 122.900 -3.265 RESID 202 (M): HA 4.473 4.473 4.296 0.177 RESID 202 (M): C 176.593 176.593 175.527 1.066 RESID 202 (M): CA 54.500 54.500 55.682 -1.182 RESID 202 (M): CB 32.161 32.161 32.957 -0.796 RESID 202 (M): H 8.182 8.182 7.243 0.939 RESID 203 (G): N 109.749 109.749 112.477 -2.728 RESID 203 (G): C 174.042 174.042 173.711 0.331 RESID 203 (G): CA 43.004 43.004 43.840 -0.836 RESID 203 (G): H 8.405 8.405 8.385 0.020 RESID 204 (H): N 115.732 115.732 118.484 -2.752 RESID 204 (H): HA 5.400 5.400 4.592 0.808 RESID 204 (H): C 174.430 174.430 174.579 -0.149 RESID 204 (H): CA 54.814 54.814 57.331 -2.517 RESID 204 (H): CB 29.826 29.826 30.873 -1.047 RESID 204 (H): H 8.364 8.364 8.763 -0.399 RESID 205 (S): N 115.484 115.484 115.656 -0.172 RESID 205 (S): HA 4.766 4.766 4.815 -0.049 RESID 205 (S): C 173.611 173.611 174.738 -1.127 RESID 205 (S): CA 54.729 54.729 57.557 -2.828 RESID 205 (S): CB 65.855 65.855 65.854 0.001 RESID 205 (S): H 7.231 7.231 8.434 -1.203 RESID 206 (S): N 119.263 119.263 118.713 0.550 RESID 206 (S): HA 3.701 3.701 4.861 -1.159 RESID 206 (S): C 173.635 173.635 174.296 -0.661 RESID 206 (S): CA 63.846 63.846 59.587 4.260 RESID 206 (S): CB 63.764 63.764 63.737 0.027 RESID 206 (S): H 8.289 8.289 8.826 -0.537 RESID 207 (D): N 126.646 126.646 122.648 3.998 RESID 207 (D): HA 4.929 4.929 4.689 0.240 RESID 207 (D): C 174.614 174.614 175.588 -0.974 RESID 207 (D): CA 51.272 51.272 52.842 -1.570 RESID 207 (D): CB 41.288 41.288 41.752 -0.464 RESID 207 (D): H 8.541 8.541 8.217 0.324 RESID 208 (P): HA 3.787 3.787 3.420 0.367 RESID 208 (P): C 177.467 177.467 175.544 1.923 RESID 208 (P): CA 62.836 62.836 63.837 -1.001 RESID 208 (P): CB 31.597 31.597 31.640 -0.043 RESID 209 (N): N 116.020 116.020 112.642 3.378 RESID 209 (N): HA 4.641 4.641 4.693 -0.052 RESID 209 (N): C 174.695 174.695 173.647 1.048 RESID 209 (N): CA 53.220 53.220 51.241 1.979 RESID 209 (N): CB 39.110 39.110 38.662 0.448 RESID 209 (N): H 8.350 8.350 7.881 0.469 RESID 210 (A): N 124.892 124.892 123.072 1.820 RESID 210 (A): HA 4.095 4.095 4.510 -0.415 RESID 210 (A): C 179.495 179.495 178.246 1.249 RESID 210 (A): CA 52.054 52.054 50.854 1.200 RESID 210 (A): CB 19.199 19.199 20.403 -1.204 RESID 210 (A): H 8.193 8.193 7.197 0.996 RESID 211 (V): N 130.402 130.402 123.286 7.116 RESID 211 (V): HA 4.263 4.263 3.727 0.536 RESID 211 (V): C 179.408 179.408 176.578 2.830 RESID 211 (V): CA 65.052 65.052 65.072 -0.020 RESID 211 (V): CB 30.983 30.983 32.112 -1.129 RESID 211 (V): H 11.592 11.592 8.768 2.824 RESID 212 (M): N 113.285 113.285 115.084 -1.799 RESID 212 (M): C 176.996 176.996 175.402 1.594 RESID 212 (M): CA 53.614 53.614 54.450 -0.836 RESID 212 (M): CB 26.975 26.975 31.709 -4.734 RESID 212 (M): H 7.724 7.724 7.718 0.006 RESID 213 (Y): N 129.919 129.919 124.344 5.575 RESID 213 (Y): HA 5.696 5.696 4.433 1.263 RESID 213 (Y): C 178.411 178.411 175.050 3.361 RESID 213 (Y): CA 57.131 57.131 57.599 -0.468 RESID 213 (Y): CB 39.167 39.167 38.361 0.806 RESID 213 (Y): H 7.902 7.902 7.368 0.534 RESID 214 (P): HA 3.475 3.475 4.320 -0.845 RESID 214 (P): C 177.694 177.694 176.649 1.045 RESID 214 (P): CA 66.028 66.028 63.724 2.304 RESID 214 (P): CB 32.823 32.823 31.849 0.975 RESID 215 (T): N 104.450 104.450 114.010 -9.560 RESID 215 (T): HA 4.444 4.444 4.351 0.093 RESID 215 (T): C 173.429 173.429 173.738 -0.309 RESID 215 (T): CA 60.528 60.528 61.996 -1.468 RESID 215 (T): CB 69.614 69.614 66.872 2.742 RESID 215 (T): H 6.407 6.407 7.308 -0.901 RESID 216 (Y): N 124.618 124.618 124.011 0.607 RESID 216 (Y): HA 4.232 4.232 4.400 -0.168 RESID 216 (Y): C 175.669 175.669 176.884 -1.215 RESID 216 (Y): CA 58.587 58.587 59.081 -0.493 RESID 216 (Y): CB 40.891 40.891 38.614 2.277 RESID 216 (Y): H 8.331 8.331 7.778 0.553 RESID 217 (G): N 116.089 116.089 111.402 4.687 RESID 217 (G): C 173.560 173.560 173.909 -0.349 RESID 217 (G): CA 45.318 45.318 44.391 0.927 RESID 217 (G): H 7.695 7.695 8.345 -0.650 RESID 218 (N): N 120.167 120.167 117.533 2.634 RESID 218 (N): HA 4.666 4.666 4.662 0.004 RESID 218 (N): C 175.343 175.343 176.035 -0.692 RESID 218 (N): CA 53.615 53.615 53.558 0.057 RESID 218 (N): CB 38.546 38.546 38.842 -0.296 RESID 218 (N): H 8.237 8.237 8.518 -0.281 RESID 219 (G): N 109.322 109.322 108.325 0.997 RESID 219 (G): C 172.842 172.842 172.999 -0.157 RESID 219 (G): CA 44.718 44.718 44.596 0.122 RESID 219 (G): H 8.027 8.027 7.759 0.268 RESID 220 (D): N 123.006 123.006 119.225 3.781 RESID 220 (D): H 8.273 8.273 8.021 0.252 RESID 221 (P): C 177.138 177.138 177.200 -0.062 RESID 221 (P): CA 57.063 57.063 62.820 -5.757 RESID 221 (P): CB 31.696 31.696 32.741 -1.045 RESID 222 (Q): N 116.718 116.718 122.946 -6.228 RESID 222 (Q): HA 4.336 4.336 4.258 0.078 RESID 222 (Q): C 176.321 176.321 176.255 0.066 RESID 222 (Q): CA 57.143 57.143 57.859 -0.716 RESID 222 (Q): CB 29.497 29.497 29.064 0.433 RESID 222 (Q): H 8.240 8.240 8.678 -0.438 RESID 223 (N): N 118.368 118.368 116.270 2.098 RESID 223 (N): HA 4.916 4.916 4.842 0.074 RESID 223 (N): C 173.271 173.271 174.418 -1.147 RESID 223 (N): CA 52.596 52.596 52.332 0.264 RESID 223 (N): CB 39.215 39.215 38.688 0.527 RESID 223 (N): H 7.946 7.946 8.172 -0.226 RESID 224 (F): N 118.429 118.429 119.584 -1.155 RESID 224 (F): HA 4.451 4.451 4.707 -0.256 RESID 224 (F): C 172.897 172.897 175.033 -2.136 RESID 224 (F): CA 58.409 58.409 57.664 0.745 RESID 224 (F): CB 39.701 39.701 39.943 -0.242 RESID 224 (F): H 6.992 6.992 7.861 -0.869 RESID 225 (K): N 121.714 121.714 120.853 0.861 RESID 225 (K): HA 4.430 4.430 4.039 0.391 RESID 225 (K): C 174.664 174.664 174.841 -0.177 RESID 225 (K): CA 54.312 54.312 54.292 0.020 RESID 225 (K): CB 34.727 34.727 34.518 0.209 RESID 225 (K): H 7.709 7.709 8.162 -0.453 RESID 226 (L): N 119.026 119.026 121.373 -2.347 RESID 226 (L): HA 4.140 4.140 4.071 0.069 RESID 226 (L): C 177.495 177.495 176.617 0.878 RESID 226 (L): CA 55.599 55.599 55.466 0.133 RESID 226 (L): CB 41.281 41.281 42.498 -1.216 RESID 226 (L): H 8.015 8.015 8.216 -0.201 RESID 227 (S): N 120.320 120.320 114.956 5.364 RESID 227 (S): HA 4.600 4.600 4.483 0.117 RESID 227 (S): C 175.492 175.492 175.298 0.194 RESID 227 (S): CA 57.239 57.239 57.228 0.011 RESID 227 (S): CB 66.278 66.278 64.886 1.392 RESID 227 (S): H 9.654 9.654 7.951 1.703 RESID 228 (Q): N 127.511 127.511 124.929 2.582 RESID 228 (Q): HA 4.694 4.694 3.998 0.696 RESID 228 (Q): H 8.248 8.248 8.903 -0.655 RESID 229 (D): N 124.358 124.358 118.282 6.076 RESID 229 (D): HA 4.374 4.374 4.337 0.037 RESID 229 (D): C 178.793 178.793 178.370 0.423 RESID 229 (D): CA 58.142 58.142 57.566 0.575 RESID 229 (D): CB 43.242 43.242 40.402 2.840 RESID 229 (D): H 8.138 8.138 8.474 -0.336 RESID 230 (D): N 119.694 119.694 120.267 -0.573 RESID 230 (D): HA 4.422 4.422 4.493 -0.071 RESID 230 (D): C 177.736 177.736 177.946 -0.210 RESID 230 (D): CA 57.922 57.922 56.889 1.033 RESID 230 (D): CB 43.236 43.236 41.080 2.156 RESID 230 (D): H 7.393 7.393 7.408 -0.015 RESID 231 (I): N 120.364 120.364 120.289 0.075 RESID 231 (I): HA 3.665 3.665 3.658 0.007 RESID 231 (I): C 177.631 177.631 177.770 -0.139 RESID 231 (I): CA 65.499 65.499 65.185 0.314 RESID 231 (I): CB 38.513 38.513 37.984 0.529 RESID 231 (I): H 8.115 8.115 7.924 0.191 RESID 232 (K): N 119.156 119.156 120.373 -1.217 RESID 232 (K): HA 4.114 4.114 4.043 0.071 RESID 232 (K): C 180.574 180.574 179.009 1.565 RESID 232 (K): CA 59.560 59.560 59.615 -0.056 RESID 232 (K): CB 31.797 31.797 31.720 0.077 RESID 232 (K): H 8.607 8.607 8.485 0.122 RESID 233 (G): N 106.425 106.425 108.079 -1.654 RESID 233 (G): C 176.098 176.098 175.860 0.238 RESID 233 (G): CA 47.637 47.637 46.771 0.866 RESID 233 (G): H 8.075 8.075 7.817 0.258 RESID 234 (I): N 125.119 125.119 122.059 3.060 RESID 234 (I): C 178.231 178.231 177.498 0.733 RESID 234 (I): CA 61.593 61.593 63.459 -1.866 RESID 234 (I): CB 37.546 37.546 38.353 -0.807 RESID 234 (I): H 8.539 8.539 7.531 1.008 RESID 235 (Q): N 122.877 122.877 118.915 3.962 RESID 235 (Q): HA 4.357 4.357 4.104 0.253 RESID 235 (Q): C 180.105 180.105 178.417 1.688 RESID 235 (Q): CA 57.887 57.887 59.209 -1.322 RESID 235 (Q): CB 27.537 27.537 28.814 -1.278 RESID 235 (Q): H 8.296 8.296 8.495 -0.199 RESID 236 (K): N 123.678 123.678 119.143 4.535 RESID 236 (K): HA 4.082 4.082 4.359 -0.277 RESID 236 (K): C 178.169 178.169 177.583 0.586 RESID 236 (K): CA 59.376 59.376 58.635 0.741 RESID 236 (K): CB 31.978 31.978 31.830 0.148 RESID 236 (K): H 8.024 8.024 7.827 0.197 RESID 237 (L): N 116.873 116.873 118.702 -1.829 RESID 237 (L): HA 3.987 3.987 4.411 -0.424 RESID 237 (L): C 177.893 177.893 177.109 0.784 RESID 237 (L): CA 57.439 57.439 56.050 1.389 RESID 237 (L): CB 43.613 43.613 42.904 0.709 RESID 237 (L): H 6.888 6.888 7.303 -0.415 RESID 238 (Y): N 112.237 112.237 116.816 -4.579 RESID 238 (Y): HA 4.651 4.651 4.432 0.219 RESID 238 (Y): C 176.082 176.082 176.962 -0.880 RESID 238 (Y): CA 59.636 59.636 60.139 -0.502 RESID 238 (Y): CB 41.398 41.398 40.084 1.314 RESID 238 (Y): H 7.445 7.445 8.087 -0.642 RESID 239 (G): N 110.906 110.906 106.708 4.198 RESID 239 (G): C 171.269 171.269 172.630 -1.361 RESID 239 (G): CA 43.886 43.886 45.156 -1.270 RESID 239 (G): H 8.443 8.443 7.908 0.535 RESID 240 (K): N 114.281 114.281 123.321 -9.040 RESID 240 (K): HA 4.738 4.738 4.412 0.326 RESID 240 (K): C 177.527 177.527 177.451 0.076 RESID 240 (K): CA 54.958 54.958 56.132 -1.174 RESID 240 (K): CB 34.275 34.275 33.539 0.736 RESID 240 (K): H 7.873 7.873 8.290 -0.417 RESID 241 (R): N 123.758 123.758 124.522 -0.764 RESID 241 (R): HA 3.997 3.997 4.243 -0.246 RESID 241 (R): C 176.026 176.026 175.449 0.577 RESID 241 (R): CA 57.492 57.492 57.435 0.057 RESID 241 (R): CB 30.371 30.371 30.352 0.019 RESID 241 (R): H 7.742 7.742 8.733 -0.991 RESID 246 (K): HA 4.340 4.340 4.646 -0.306 RESID 246 (K): C 175.403 175.403 176.400 -0.997 RESID 246 (K): CA 56.509 56.509 55.682 0.827 RESID 246 (K): CB 32.858 32.858 33.767 -0.909 N HA C CA CB H RESID 3 (E): -2.847 -0.640 -1.040 0.001 -0.430 -0.542 RESID 4 (A): 1.591 0.338 -1.478 -0.113 0.751 -0.432 RESID 5 (G): -0.280 ----- -0.698 1.363 ----- -0.354 RESID 6 (G): 0.617 ----- 0.456 -0.015 ----- 0.512 RESID 7 (M): -0.977 0.141 -0.090 -1.201 -0.872 0.246 RESID 8 (S): 3.345 -0.593 0.140 1.564 -0.188 0.603 RESID 9 (E): 1.250 0.170 0.025 0.254 -0.110 -0.114 RESID 10 (L): 2.286 ----- -0.087 -0.871 0.498 -0.376 RESID 11 (Q): 0.953 0.024 -0.312 -0.607 -0.625 0.017 RESID 12 (W): 0.681 -0.028 0.763 0.252 -0.431 0.233 RESID 13 (E): 1.927 ----- 0.563 0.236 -0.521 0.059 RESID 14 (Q): 1.409 0.362 1.025 0.284 -0.691 -0.258 RESID 15 (A): 1.420 0.241 -0.308 -0.797 0.552 0.656 RESID 16 (Q): 1.175 -0.266 -0.557 1.485 0.019 0.799 RESID 17 (D): -0.160 0.117 -0.928 0.790 1.317 0.264 RESID 18 (Y): 2.972 0.050 0.562 1.179 1.920 0.045 RESID 19 (L): 0.890 0.252 2.644 0.748 -1.133 0.949 RESID 20 (K): 6.794 -0.096 0.619 0.769 0.091 1.017 RESID 21 (R): 0.152 -0.256 -0.043 1.407 -0.014 0.662 RESID 22 (F): -10.290 0.940 0.234 -3.224 -0.005 0.404 RESID 23 (Y): 1.232 ----- -1.657 2.498 2.525 0.259 RESID 24 (L): -2.325 0.384 0.828 -1.335 -3.910 -0.415 RESID 25 (Y): 0.696 -0.438 0.090 1.381 -0.633 -0.392 RESID 26 (D): 1.822 -0.550 -1.190 -1.893 0.191 -0.600 RESID 27 (S): ----- ----- -0.872 -0.836 0.067 ----- RESID 28 (E): 0.695 0.135 0.768 -0.855 0.353 -0.445 RESID 29 (T): 2.825 -0.093 -0.544 0.268 1.119 -0.017 RESID 30 (K): ----- 0.243 ----- ----- ----- 0.797 RESID 31 (N): ----- -0.053 ----- ----- 0.597 ----- RESID 32 (A): 4.270 0.169 -0.872 -0.659 -0.567 -0.106 RESID 33 (N): 0.523 0.188 -1.435 -1.655 1.300 -0.324 RESID 34 (S): 0.136 0.234 -0.724 -1.768 1.114 -0.115 RESID 35 (L): 4.733 -0.538 -0.059 0.473 0.191 0.222 RESID 36 (E): -1.734 -0.095 -0.510 0.205 1.263 -0.036 RESID 37 (A): -1.968 -0.031 1.900 0.663 0.003 0.260 RESID 38 (K): -1.297 0.086 -1.024 -1.677 -0.718 0.304 RESID 39 (L): 4.265 -0.178 -0.227 0.225 -1.041 0.151 RESID 40 (K): -1.426 0.611 0.544 0.420 -0.738 0.310 RESID 41 (E): 2.529 -0.019 -0.015 0.757 0.656 -0.614 RESID 42 (M): 3.985 -0.295 -0.061 0.975 -2.336 -0.273 RESID 43 (Q): 2.378 -0.310 -0.915 1.022 -1.193 1.181 RESID 44 (K): 0.785 -0.129 1.333 0.707 0.627 0.726 RESID 45 (F): 3.743 -0.390 1.299 2.834 0.890 0.961 RESID 46 (F): -2.569 0.682 -1.915 0.728 -0.874 0.657 RESID 47 (G): 3.691 ----- 0.602 1.789 ----- -0.634 RESID 48 (L): 2.429 0.319 -1.754 -1.737 0.678 1.142 RESID 49 (P): ----- -0.135 0.189 -0.290 -0.900 ----- RESID 50 (I): 9.215 0.086 1.136 -1.274 -0.805 0.674 RESID 51 (T): -3.256 0.084 1.352 1.410 0.628 0.220 RESID 52 (G): 4.310 ----- -3.489 0.701 ----- 0.817 RESID 53 (M): -1.948 -0.613 0.305 -1.139 -0.579 0.509 RESID 54 (L): 0.874 -0.596 0.816 0.189 -0.364 -0.429 RESID 55 (N): -2.393 0.303 0.904 -1.450 1.776 -1.383 RESID 56 (S): 5.663 0.254 -0.230 -2.390 0.315 0.203 RESID 57 (R): 1.185 -0.059 0.506 0.036 -0.644 -0.486 RESID 58 (V): -1.531 -0.211 -0.201 0.528 1.015 -0.439 RESID 59 (I): 1.109 -0.219 -0.788 0.638 -0.057 -0.641 RESID 60 (E): -0.640 -0.454 0.594 -0.356 -0.064 0.427 RESID 61 (I): 4.705 -0.408 2.269 1.039 -0.479 -0.021 RESID 62 (M): 3.320 -0.669 -1.266 1.909 -1.606 0.659 RESID 63 (Q): 0.412 0.101 0.153 -0.431 -0.445 -0.325 RESID 64 (K): 0.566 0.074 0.069 1.379 -0.889 -0.024 RESID 65 (P): ----- -1.974 0.538 -0.268 -0.512 ----- RESID 66 (R): -8.894 0.347 0.553 -1.542 2.949 -0.340 RESID 67 (C): 6.343 -0.434 0.008 1.673 -1.895 -0.303 RESID 68 (G): 5.197 ----- -0.796 1.622 ----- 0.417 RESID 69 (V): 7.783 -0.597 -0.277 3.189 -0.358 1.734 RESID 70 (P): ----- 1.134 -0.678 1.264 0.141 ----- RESID 71 (D): -0.224 -0.001 -0.778 1.184 -1.930 0.392 RESID 72 (V): -2.400 -0.066 0.202 -1.048 -0.758 -0.572 RESID 73 (A): -3.313 -0.303 1.094 0.367 -1.178 -0.025 RESID 74 (E): 1.636 -0.291 2.070 -0.164 -1.415 -0.101 RESID 75 (Y): -2.993 -0.129 1.044 0.096 0.068 -0.516 RESID 76 (S): -1.389 -0.415 0.405 -1.055 0.508 -1.170 RESID 77 (L): 1.437 -0.530 -0.252 1.469 0.578 -0.457 RESID 78 (F): -2.269 0.613 -0.489 -5.366 1.913 -0.822 RESID 79 (P): ----- -0.030 0.745 0.875 -0.624 ----- RESID 80 (N): -3.398 -0.166 -0.730 0.019 0.250 -0.451 RESID 81 (S): ----- 0.263 ----- -1.076 -0.780 ----- RESID 82 (P): ----- 0.056 -1.182 -0.649 -0.721 ----- RESID 83 (K): -0.094 -0.877 -0.222 0.774 -0.454 0.098 RESID 84 (W): 1.204 -0.689 0.001 -0.717 1.912 -0.649 RESID 85 (T): -3.441 0.164 0.079 0.383 -0.357 0.310 RESID 86 (S): -0.847 0.338 -1.240 -2.298 0.700 -0.284 RESID 87 (K): 1.055 -0.074 ----- 0.142 -0.722 -0.036 RESID 88 (V): -0.028 -0.371 0.583 -0.547 -1.861 0.046 RESID 89 (V): 5.896 -0.422 0.414 0.244 -0.527 -0.037 RESID 90 (T): 1.553 0.043 1.028 -0.048 -0.141 0.719 RESID 91 (Y): 2.801 0.209 -1.629 -0.549 1.074 0.565 RESID 92 (R): 0.071 0.043 -0.611 0.659 -0.183 0.008 RESID 93 (I): 1.594 0.214 -0.938 1.097 0.415 0.190 RESID 94 (V): -1.603 -0.154 -0.779 0.267 0.619 0.889 RESID 95 (S): 0.743 -0.067 -1.908 -0.393 0.370 -0.162 RESID 96 (Y): -3.283 -0.396 0.466 2.225 1.019 0.139 RESID 97 (T): ----- ----- ----- -3.487 -2.056 ----- RESID 98 (R): 4.840 0.166 1.369 -0.768 -0.398 0.359 RESID 99 (D): 3.217 -0.293 0.238 1.928 0.631 0.687 RESID 100 (L): -2.587 0.289 -0.904 -0.935 2.046 -0.321 RESID 102 (H): ----- -0.003 0.053 -0.571 -1.680 ----- RESID 103 (I): -2.914 0.294 0.032 -1.119 -0.154 0.037 RESID 104 (T): 2.333 0.006 -1.047 -0.530 -0.440 -0.800 RESID 105 (V): 1.759 0.265 0.149 0.781 0.168 -0.626 RESID 106 (D): -0.043 -0.146 1.400 0.782 -0.506 0.504 RESID 107 (R): 2.523 0.039 0.894 0.567 0.436 0.442 RESID 108 (L): 0.658 0.086 -0.198 0.412 -0.169 0.933 RESID 109 (V): 3.773 -0.296 -0.653 0.907 -0.311 0.715 RESID 110 (S): -2.860 0.136 -0.140 -0.271 -0.206 -0.252 RESID 111 (K): 0.459 -0.050 0.100 0.495 0.003 0.109 RESID 112 (A): 3.832 -0.397 0.167 1.129 0.630 0.782 RESID 113 (L): -4.500 -0.361 1.569 -0.318 -1.497 -0.573 RESID 114 (N): -1.112 -0.036 -0.459 -0.599 0.056 -0.126 RESID 115 (M): 3.101 0.019 -0.212 0.572 -0.541 0.180 RESID 116 (W): -1.870 0.248 -0.398 0.429 1.644 -0.709 RESID 117 (G): -1.790 ----- -0.789 0.729 ----- 1.415 RESID 118 (K): -1.278 0.215 -0.153 -0.098 -0.505 0.228 RESID 119 (E): -2.933 0.477 2.550 -0.733 0.782 0.255 RESID 120 (I): -2.175 0.726 -0.286 0.907 2.076 0.028 RESID 121 (P): ----- 0.213 -1.585 -0.980 -0.666 ----- RESID 122 (L): 2.465 -0.211 -2.692 0.125 2.081 -0.625 RESID 123 (H): 2.557 -0.192 -1.020 -0.777 0.595 -0.931 RESID 124 (F): -4.409 0.421 0.052 0.628 0.664 -0.433 RESID 125 (R): -0.480 -0.148 -2.367 -0.568 -0.484 -0.578 RESID 126 (K): 6.515 -0.731 0.451 0.334 -0.824 -0.108 RESID 127 (V): 6.174 0.363 0.422 -1.789 2.321 0.514 RESID 128 (V): -3.928 0.285 -0.192 0.737 0.491 0.328 RESID 129 (W): -0.711 -0.087 -1.773 -0.795 2.094 0.221 RESID 130 (G): -3.720 ----- -0.112 0.117 ----- -0.164 RESID 131 (T): 3.273 -0.262 -0.997 2.101 -0.935 -0.060 RESID 132 (A): 5.043 -0.036 -1.116 -1.349 0.943 -0.387 RESID 133 (D): 3.548 -0.096 0.463 1.703 -1.021 0.092 RESID 134 (I): 3.486 -0.188 -0.569 0.642 1.218 0.695 RESID 135 (M): -0.586 -0.113 0.899 0.979 -1.159 -0.680 RESID 136 (I): 2.444 0.710 -0.679 1.213 4.057 0.439 RESID 137 (G): -2.258 ----- -0.971 1.381 ----- 0.453 RESID 138 (F): -0.276 0.237 -0.568 -1.595 -0.762 -0.638 RESID 139 (A): -0.670 0.152 -0.148 -1.087 2.013 0.398 RESID 140 (R): -1.309 0.001 -2.169 -0.558 1.265 -0.028 RESID 141 (G): -0.530 ----- -0.169 -1.116 ----- -0.202 RESID 142 (A): -1.850 0.219 -1.165 -0.318 -0.211 0.263 RESID 143 (H): 5.641 0.742 -1.960 -0.698 -1.901 0.847 RESID 144 (G): 4.417 ----- 0.764 1.715 ----- -2.323 RESID 145 (D): -2.319 -0.105 0.201 -0.764 -1.905 -0.690 RESID 146 (S): 7.825 0.056 -1.296 0.323 -0.275 0.062 RESID 147 (Y): 2.924 0.493 -3.198 -3.558 1.149 -0.613 RESID 148 (P): ----- 0.295 1.936 0.827 -1.740 ----- RESID 149 (F): -2.435 ----- 0.371 -1.059 -0.692 -0.741 RESID 150 (D): -1.753 0.350 0.680 -0.668 2.578 -1.054 RESID 151 (G): 1.016 ----- -1.842 -0.951 ----- 0.865 RESID 152 (P): ----- -0.165 1.624 0.569 -0.571 ----- RESID 153 (G): 6.056 ----- 0.811 -0.714 ----- 3.371 RESID 154 (N): -1.062 0.007 0.057 2.139 -1.551 0.761 RESID 155 (T): 6.499 1.218 3.522 -1.261 2.596 1.095 RESID 156 (L): 0.873 0.308 -0.414 -0.843 1.666 0.136 RESID 157 (A): -0.101 0.137 0.539 -0.704 1.655 -0.241 RESID 158 (H): -6.586 -0.294 -2.406 1.800 -1.478 0.637 RESID 159 (A): -8.202 0.289 -1.498 0.592 2.347 -2.229 RESID 160 (F): -0.165 -0.281 -0.767 2.232 0.732 -0.123 RESID 161 (A): 0.730 -0.218 -0.788 0.663 -2.369 -0.360 RESID 162 (P): ----- -1.955 -2.625 0.988 0.921 ----- RESID 163 (G): -3.372 ----- -0.915 -0.097 ----- -2.090 RESID 165 (G): -12.560 ----- 2.591 -0.706 ----- 0.772 RESID 166 (L): ----- -0.078 -1.427 0.003 1.145 ----- RESID 167 (G): -2.284 ----- -0.124 2.467 ----- 0.429 RESID 168 (G): 11.673 ----- -2.405 1.275 ----- -0.796 RESID 169 (D): 1.309 ----- 0.093 1.210 -1.329 0.951 RESID 170 (A): -4.852 0.416 -0.455 0.480 1.168 -0.164 RESID 171 (H): -0.838 0.498 -0.921 -2.713 1.477 0.758 RESID 172 (F): -0.235 0.074 -0.382 0.301 1.139 0.454 RESID 173 (D): 1.267 -0.427 0.741 1.342 0.163 -0.693 RESID 174 (E): 5.645 ----- -0.700 -1.556 1.129 0.892 RESID 175 (D): -1.221 0.132 -0.133 0.567 -1.345 0.248 RESID 176 (E): -1.840 ----- -1.090 -2.289 -4.304 -1.194 RESID 177 (R): 3.571 0.191 0.143 -1.103 -1.159 -0.638 RESID 178 (W): 4.936 -0.331 -0.102 0.832 -1.085 0.147 RESID 179 (T): -0.064 0.340 0.584 -2.554 1.835 0.222 RESID 180 (D): -2.794 -0.529 -2.330 -3.028 -0.388 -0.234 RESID 181 (G): 1.161 ----- -1.268 0.566 ----- 0.098 RESID 182 (S): 0.189 -0.065 -0.057 0.059 0.094 0.481 RESID 183 (S): 2.492 0.091 -0.778 0.402 2.997 -0.093 RESID 184 (L): 4.146 -0.055 -1.452 -0.281 -0.684 0.298 RESID 185 (G): 2.415 ----- -0.908 0.140 ----- 0.466 RESID 186 (I): 1.273 -0.313 -0.579 -0.674 0.358 0.610 RESID 187 (N): 0.117 -0.650 -1.076 1.243 0.692 0.258 RESID 188 (F): 3.047 0.134 -1.847 -0.562 -0.157 0.886 RESID 189 (L): -0.678 -0.378 1.097 0.153 -1.466 0.648 RESID 190 (Y): ----- 0.208 -0.058 -0.321 1.681 ----- RESID 191 (A): -0.926 -0.183 1.056 0.854 0.302 -0.995 RESID 192 (A): -0.176 -0.014 -1.110 -0.422 -1.971 0.800 RESID 193 (T): 2.568 -0.335 ----- 1.979 -0.940 0.486 RESID 194 (H): -2.648 -0.111 -0.747 1.113 -1.812 0.143 RESID 195 (A): -1.371 0.196 ----- 1.238 0.093 0.281 RESID 196 (L): -3.539 -0.027 -1.758 -1.049 -1.290 -0.137 RESID 197 (G): 3.266 ----- 3.285 0.834 ----- -0.501 RESID 198 (H): 2.002 0.485 1.469 0.413 -1.869 -0.045 RESID 199 (S): 2.766 -0.183 -1.343 -2.669 0.409 0.109 RESID 200 (L): -3.699 ----- 0.473 0.603 1.728 0.251 RESID 201 (G): 1.727 ----- -0.587 -1.248 ----- 0.218 RESID 202 (M): -3.265 0.177 1.066 -1.182 -0.796 0.939 RESID 203 (G): -2.728 ----- 0.331 -0.836 ----- 0.020 RESID 204 (H): -2.752 0.808 -0.149 -2.517 -1.047 -0.399 RESID 205 (S): -0.172 -0.049 -1.127 -2.828 0.001 -1.203 RESID 206 (S): 0.550 -1.159 -0.661 4.260 0.027 -0.537 RESID 207 (D): 3.998 0.240 -0.974 -1.570 -0.464 0.324 RESID 208 (P): ----- 0.367 1.923 -1.001 -0.043 ----- RESID 209 (N): 3.378 -0.052 1.048 1.979 0.448 0.469 RESID 210 (A): 1.820 -0.415 1.249 1.200 -1.204 0.996 RESID 211 (V): 7.116 0.536 2.830 -0.020 -1.129 2.824 RESID 212 (M): -1.799 ----- 1.594 -0.836 -4.734 0.006 RESID 213 (Y): 5.575 1.263 3.361 -0.468 0.806 0.534 RESID 214 (P): ----- -0.845 1.045 2.304 0.975 ----- RESID 215 (T): -9.560 0.093 -0.309 -1.468 2.742 -0.901 RESID 216 (Y): 0.607 -0.168 -1.215 -0.493 2.277 0.553 RESID 217 (G): 4.687 ----- -0.349 0.927 ----- -0.650 RESID 218 (N): 2.634 0.004 -0.692 0.057 -0.296 -0.281 RESID 219 (G): 0.997 ----- -0.157 0.122 ----- 0.268 RESID 220 (D): 3.781 ----- ----- ----- ----- 0.252 RESID 221 (P): ----- ----- -0.062 -5.757 -1.045 ----- RESID 222 (Q): -6.228 0.078 0.066 -0.716 0.433 -0.438 RESID 223 (N): 2.098 0.074 -1.147 0.264 0.527 -0.226 RESID 224 (F): -1.155 -0.256 -2.136 0.745 -0.242 -0.869 RESID 225 (K): 0.861 0.391 -0.177 0.020 0.209 -0.453 RESID 226 (L): -2.347 0.069 0.878 0.133 -1.216 -0.201 RESID 227 (S): 5.364 0.117 0.194 0.011 1.392 1.703 RESID 228 (Q): 2.582 0.696 ----- ----- ----- -0.655 RESID 229 (D): 6.076 0.037 0.423 0.575 2.840 -0.336 RESID 230 (D): -0.573 -0.071 -0.210 1.033 2.156 -0.015 RESID 231 (I): 0.075 0.007 -0.139 0.314 0.529 0.191 RESID 232 (K): -1.217 0.071 1.565 -0.056 0.077 0.122 RESID 233 (G): -1.654 ----- 0.238 0.866 ----- 0.258 RESID 234 (I): 3.060 ----- 0.733 -1.866 -0.807 1.008 RESID 235 (Q): 3.962 0.253 1.688 -1.322 -1.278 -0.199 RESID 236 (K): 4.535 -0.277 0.586 0.741 0.148 0.197 RESID 237 (L): -1.829 -0.424 0.784 1.389 0.709 -0.415 RESID 238 (Y): -4.579 0.219 -0.880 -0.502 1.314 -0.642 RESID 239 (G): 4.198 ----- -1.361 -1.270 ----- 0.535 RESID 240 (K): -9.040 0.326 0.076 -1.174 0.736 -0.417 RESID 241 (R): -0.764 -0.246 0.577 0.057 0.019 -0.991 RESID 246 (K): ----- -0.306 -0.997 0.827 -0.909 ----- DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 217 Average Difference: -0.592 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 249 Average Difference: -0.004 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 230 Average Difference: 0.118 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 235 Average Difference: 0.012 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 211 Average Difference: -0.030 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 218 Average Difference: -0.058 +/- 0.690 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 3.832 0.475 RESID 2 (Q): C 176.492 176.492 177.684 -1.192 RESID 2 (Q): CA 56.749 56.749 58.386 -1.637 RESID 2 (Q): CB 28.654 28.654 27.393 1.261 RESID 3 (E): N 121.668 121.668 120.557 1.111 RESID 3 (E): HA 3.789 3.789 4.019 -0.230 RESID 3 (E): C 176.278 176.278 178.363 -2.085 RESID 3 (E): CA 57.059 57.059 58.808 -1.749 RESID 3 (E): CB 29.691 29.691 29.283 0.408 RESID 3 (E): H 8.331 8.331 8.443 -0.112 RESID 4 (A): N 124.493 124.493 122.141 2.352 RESID 4 (A): HA 4.510 4.510 4.200 0.310 RESID 4 (A): C 178.428 178.428 180.095 -1.667 RESID 4 (A): CA 54.677 54.677 54.399 0.278 RESID 4 (A): CB 18.709 18.709 18.075 0.634 RESID 4 (A): H 8.131 8.131 8.255 -0.124 RESID 5 (G): N 108.204 108.204 108.240 -0.036 RESID 5 (G): C 174.858 174.858 175.278 -0.420 RESID 5 (G): CA 47.661 47.661 46.395 1.266 RESID 5 (G): H 8.279 8.279 8.130 0.149 RESID 6 (G): N 108.820 108.820 107.933 0.887 RESID 6 (G): C 174.189 174.189 173.747 0.442 RESID 6 (G): CA 44.413 44.413 44.016 0.397 RESID 6 (G): H 8.246 8.246 7.661 0.585 RESID 7 (M): N 119.938 119.938 119.749 0.189 RESID 7 (M): HA 4.659 4.659 4.329 0.330 RESID 7 (M): C 176.191 176.191 176.330 -0.139 RESID 7 (M): CA 54.799 54.799 55.610 -0.811 RESID 7 (M): CB 33.046 33.046 33.276 -0.230 RESID 7 (M): H 8.005 8.005 7.440 0.565 RESID 8 (S): N 118.919 118.919 116.605 2.314 RESID 8 (S): HA 4.239 4.239 4.314 -0.075 RESID 8 (S): C 174.949 174.949 175.801 -0.852 RESID 8 (S): CA 58.160 58.160 58.784 -0.624 RESID 8 (S): CB 65.440 65.440 63.993 1.447 RESID 8 (S): H 8.731 8.731 8.349 0.382 RESID 9 (E): N 122.442 122.442 122.856 -0.414 RESID 9 (E): HA 4.321 4.321 4.156 0.165 RESID 9 (E): C 178.604 178.604 178.397 0.207 RESID 9 (E): CA 59.467 59.467 59.774 -0.307 RESID 9 (E): CB 29.176 29.176 29.717 -0.541 RESID 9 (E): H 8.901 8.901 9.060 -0.159 RESID 10 (L): N 120.568 120.568 119.788 0.780 RESID 10 (L): C 179.307 179.307 178.769 0.538 RESID 10 (L): CA 57.480 57.480 58.514 -1.034 RESID 10 (L): CB 41.575 41.575 41.873 -0.298 RESID 10 (L): H 8.020 8.020 7.766 0.254 RESID 11 (Q): N 119.930 119.930 118.751 1.179 RESID 11 (Q): HA 4.134 4.134 4.181 -0.047 RESID 11 (Q): C 178.330 178.330 178.838 -0.508 RESID 11 (Q): CA 58.818 58.818 58.504 0.314 RESID 11 (Q): CB 27.864 27.864 28.195 -0.331 RESID 11 (Q): H 7.811 7.811 7.624 0.187 RESID 12 (W): N 121.031 121.031 120.998 0.033 RESID 12 (W): HA 4.414 4.414 4.346 0.068 RESID 12 (W): C 178.874 178.874 178.027 0.847 RESID 12 (W): CA 60.507 60.507 59.665 0.842 RESID 12 (W): CB 29.387 29.387 29.926 -0.539 RESID 12 (W): H 8.205 8.205 7.963 0.242 RESID 13 (E): N 121.877 121.877 118.468 3.409 RESID 13 (E): C 179.425 179.425 178.959 0.466 RESID 13 (E): CA 60.037 60.037 59.584 0.452 RESID 13 (E): CB 28.922 28.922 29.330 -0.408 RESID 13 (E): H 8.434 8.434 8.280 0.154 RESID 14 (Q): N 120.449 120.449 119.213 1.236 RESID 14 (Q): HA 4.238 4.238 4.018 0.220 RESID 14 (Q): C 179.210 179.210 178.135 1.075 RESID 14 (Q): CA 58.882 58.882 58.983 -0.101 RESID 14 (Q): CB 27.750 27.750 28.282 -0.531 RESID 14 (Q): H 8.124 8.124 8.368 -0.244 RESID 15 (A): N 123.114 123.114 121.503 1.611 RESID 15 (A): HA 4.390 4.390 3.863 0.527 RESID 15 (A): C 179.352 179.352 179.460 -0.108 RESID 15 (A): CA 54.965 54.965 55.196 -0.231 RESID 15 (A): CB 18.663 18.663 18.104 0.559 RESID 15 (A): H 8.344 8.344 7.479 0.865 RESID 16 (Q): N 117.718 117.718 116.764 0.954 RESID 16 (Q): HA 3.782 3.782 3.866 -0.084 RESID 16 (Q): C 177.719 177.719 178.115 -0.396 RESID 16 (Q): CA 60.281 60.281 58.665 1.616 RESID 16 (Q): CB 28.536 28.536 28.410 0.126 RESID 16 (Q): H 8.500 8.500 7.408 1.092 RESID 17 (D): N 120.040 120.040 120.000 0.040 RESID 17 (D): HA 4.536 4.536 4.448 0.088 RESID 17 (D): C 177.630 177.630 178.382 -0.752 RESID 17 (D): CA 57.805 57.805 56.469 1.336 RESID 17 (D): CB 41.864 41.864 40.672 1.192 RESID 17 (D): H 7.871 7.871 7.677 0.194 RESID 18 (Y): N 122.465 122.465 119.273 3.192 RESID 18 (Y): HA 4.190 4.190 4.184 0.006 RESID 18 (Y): C 178.439 178.439 177.816 0.623 RESID 18 (Y): CA 61.846 61.846 60.839 1.007 RESID 18 (Y): CB 39.940 39.940 38.501 1.439 RESID 18 (Y): H 8.244 8.244 8.367 -0.123 RESID 19 (L): N 117.635 117.635 118.999 -1.364 RESID 19 (L): HA 4.132 4.132 4.015 0.117 RESID 19 (L): C 180.940 180.940 177.828 3.112 RESID 19 (L): CA 57.505 57.505 57.347 0.158 RESID 19 (L): CB 40.598 40.598 41.972 -1.374 RESID 19 (L): H 8.713 8.713 7.920 0.793 RESID 20 (K): N 124.594 124.594 116.977 7.617 RESID 20 (K): HA 4.084 4.084 4.265 -0.181 RESID 20 (K): C 178.387 178.387 178.445 -0.058 RESID 20 (K): CA 59.805 59.805 58.853 0.952 RESID 20 (K): CB 32.456 32.456 32.294 0.162 RESID 20 (K): H 8.815 8.815 7.554 1.261 RESID 21 (R): N 117.535 117.535 118.422 -0.887 RESID 21 (R): HA 3.719 3.719 4.012 -0.293 RESID 21 (R): C 178.498 178.498 176.718 1.780 RESID 21 (R): CA 59.244 59.244 58.179 1.065 RESID 21 (R): CB 29.441 29.441 28.827 0.614 RESID 21 (R): H 7.810 7.810 7.489 0.321 RESID 22 (F): N 112.113 112.113 117.401 -5.288 RESID 22 (F): HA 4.911 4.911 4.214 0.697 RESID 22 (F): C 174.875 174.875 176.486 -1.611 RESID 22 (F): CA 57.475 57.475 60.857 -3.382 RESID 22 (F): CB 39.169 39.169 39.199 -0.030 RESID 22 (F): H 8.010 8.010 7.662 0.348 RESID 23 (Y): N 116.187 116.187 116.366 -0.179 RESID 23 (Y): C 173.455 173.455 176.414 -2.959 RESID 23 (Y): CA 58.427 58.427 60.692 -2.265 RESID 23 (Y): CB 39.529 39.529 39.672 -0.143 RESID 23 (Y): H 7.680 7.680 7.406 0.274 RESID 24 (L): N 115.570 115.570 113.530 2.040 RESID 24 (L): HA 4.150 4.150 4.597 -0.447 RESID 24 (L): C 176.661 176.661 174.701 1.960 RESID 24 (L): CA 56.152 56.152 54.150 2.002 RESID 24 (L): CB 36.863 36.863 45.634 -8.771 RESID 24 (L): H 7.238 7.238 7.858 -0.620 RESID 25 (Y): N 119.901 119.901 121.103 -1.202 RESID 25 (Y): HA 4.359 4.359 4.676 -0.317 RESID 25 (Y): C 173.784 173.784 174.540 -0.756 RESID 25 (Y): CA 58.247 58.247 57.523 0.724 RESID 25 (Y): CB 39.079 39.079 38.330 0.749 RESID 25 (Y): H 7.845 7.845 8.524 -0.679 RESID 26 (D): N 129.338 129.338 127.451 1.887 RESID 26 (D): HA 4.451 4.451 4.963 -0.512 RESID 26 (D): C 175.282 175.282 176.661 -1.379 RESID 26 (D): CA 52.433 52.433 53.179 -0.746 RESID 26 (D): CB 41.249 41.249 42.419 -1.170 RESID 26 (D): H 8.108 8.108 8.251 -0.143 RESID 27 (S): C 175.204 175.204 175.798 -0.594 RESID 27 (S): CA 59.424 59.424 59.835 -0.411 RESID 27 (S): CB 63.535 63.535 63.538 -0.003 RESID 28 (E): N 122.058 122.058 122.312 -0.254 RESID 28 (E): HA 4.325 4.325 4.251 0.074 RESID 28 (E): C 177.073 177.073 177.424 -0.351 RESID 28 (E): CA 57.212 57.212 58.156 -0.944 RESID 28 (E): CB 29.570 29.570 29.488 0.082 RESID 28 (E): H 8.255 8.255 8.390 -0.135 RESID 29 (T): N 114.161 114.161 113.095 1.066 RESID 29 (T): HA 4.260 4.260 4.221 0.039 RESID 29 (T): C 174.591 174.591 174.123 0.468 RESID 29 (T): CA 61.976 61.976 62.940 -0.964 RESID 29 (T): CB 69.385 69.385 69.135 0.250 RESID 29 (T): H 7.498 7.498 7.648 -0.150 RESID 30 (K): HA 4.218 4.218 3.982 0.236 RESID 30 (K): H 8.218 8.218 7.295 0.923 RESID 31 (N): HA 4.424 4.424 4.751 -0.327 RESID 31 (N): CB 39.133 39.133 41.517 -2.384 RESID 32 (A): N 126.484 126.484 124.414 2.070 RESID 32 (A): HA 4.296 4.296 4.161 0.135 RESID 32 (A): C 178.012 178.012 178.596 -0.584 RESID 32 (A): CA 53.760 53.760 54.927 -1.167 RESID 32 (A): CB 18.770 18.770 19.041 -0.271 RESID 32 (A): H 8.411 8.411 8.688 -0.277 RESID 33 (N): N 116.885 116.885 116.089 0.796 RESID 33 (N): HA 4.698 4.698 4.593 0.105 RESID 33 (N): C 176.240 176.240 177.646 -1.406 RESID 33 (N): CA 54.187 54.187 55.986 -1.799 RESID 33 (N): CB 38.585 38.585 38.337 0.248 RESID 33 (N): H 8.309 8.309 8.234 0.075 RESID 34 (S): N 116.836 116.836 115.564 1.272 RESID 34 (S): HA 4.544 4.544 4.401 0.143 RESID 34 (S): C 175.253 175.253 175.928 -0.675 RESID 34 (S): CA 59.583 59.583 59.993 -0.410 RESID 34 (S): CB 63.919 63.919 63.153 0.766 RESID 34 (S): H 8.115 8.115 7.973 0.142 RESID 35 (L): N 125.355 125.355 123.545 1.810 RESID 35 (L): HA 3.576 3.576 3.963 -0.387 RESID 35 (L): C 177.973 177.973 177.832 0.141 RESID 35 (L): CA 58.497 58.497 58.526 -0.029 RESID 35 (L): CB 40.692 40.692 41.606 -0.914 RESID 35 (L): H 8.312 8.312 8.241 0.071 RESID 36 (E): N 119.201 119.201 118.548 0.653 RESID 36 (E): HA 3.914 3.914 3.979 -0.065 RESID 36 (E): C 178.141 178.141 178.540 -0.399 RESID 36 (E): CA 59.659 59.659 59.164 0.495 RESID 36 (E): CB 29.313 29.313 28.649 0.664 RESID 36 (E): H 8.225 8.225 7.880 0.345 RESID 37 (A): N 120.746 120.746 122.831 -2.085 RESID 37 (A): HA 4.079 4.079 4.000 0.079 RESID 37 (A): C 181.485 181.485 179.666 1.819 RESID 37 (A): CA 55.459 55.459 55.015 0.444 RESID 37 (A): CB 18.167 18.167 18.386 -0.219 RESID 37 (A): H 7.917 7.917 7.805 0.112 RESID 38 (K): N 119.326 119.326 118.190 1.136 RESID 38 (K): HA 4.331 4.331 4.000 0.331 RESID 38 (K): C 177.946 177.946 178.807 -0.861 RESID 38 (K): CA 57.704 57.704 58.642 -0.938 RESID 38 (K): CB 31.800 31.800 32.029 -0.229 RESID 38 (K): H 8.216 8.216 8.038 0.178 RESID 39 (L): N 122.736 122.736 121.906 0.830 RESID 39 (L): HA 3.941 3.941 3.905 0.036 RESID 39 (L): C 178.819 178.819 178.849 -0.030 RESID 39 (L): CA 58.081 58.081 58.117 -0.036 RESID 39 (L): CB 40.628 40.628 41.354 -0.726 RESID 39 (L): H 8.666 8.666 8.286 0.380 RESID 40 (K): N 118.411 118.411 118.857 -0.446 RESID 40 (K): HA 4.638 4.638 3.889 0.749 RESID 40 (K): C 179.329 179.329 178.594 0.735 RESID 40 (K): CA 60.133 60.133 59.536 0.597 RESID 40 (K): CB 31.785 31.785 32.192 -0.407 RESID 40 (K): H 8.227 8.227 7.729 0.498 RESID 41 (E): N 121.329 121.329 118.577 2.752 RESID 41 (E): HA 4.093 4.093 4.085 0.008 RESID 41 (E): C 178.989 178.989 179.013 -0.024 RESID 41 (E): CA 59.760 59.760 59.050 0.710 RESID 41 (E): CB 29.836 29.836 29.006 0.830 RESID 41 (E): H 7.718 7.718 7.543 0.175 RESID 42 (M): N 123.817 123.817 120.563 3.254 RESID 42 (M): HA 4.107 4.107 4.358 -0.251 RESID 42 (M): C 177.719 177.719 178.015 -0.296 RESID 42 (M): CA 59.912 59.912 58.452 1.460 RESID 42 (M): CB 30.506 30.506 32.478 -1.972 RESID 42 (M): H 7.657 7.657 7.650 0.007 RESID 43 (Q): N 119.998 119.998 118.507 1.491 RESID 43 (Q): HA 3.805 3.805 4.029 -0.224 RESID 43 (Q): C 177.604 177.604 178.961 -1.357 RESID 43 (Q): CA 59.965 59.965 58.633 1.332 RESID 43 (Q): CB 26.555 26.555 27.731 -1.176 RESID 43 (Q): H 8.910 8.910 7.878 1.032 RESID 44 (K): N 119.165 119.165 119.494 -0.329 RESID 44 (K): HA 4.055 4.055 4.240 -0.185 RESID 44 (K): C 179.991 179.991 179.202 0.789 RESID 44 (K): CA 59.561 59.561 58.289 1.272 RESID 44 (K): CB 32.298 32.298 32.091 0.207 RESID 44 (K): H 8.507 8.507 7.551 0.956 RESID 45 (F): N 123.602 123.602 120.336 3.266 RESID 45 (F): HA 3.901 3.901 4.372 -0.471 RESID 45 (F): C 177.606 177.606 177.658 -0.052 RESID 45 (F): CA 63.034 63.034 61.399 1.635 RESID 45 (F): CB 39.866 39.866 39.661 0.205 RESID 45 (F): H 8.445 8.445 7.869 0.576 RESID 46 (F): N 112.715 112.715 116.519 -3.804 RESID 46 (F): HA 4.597 4.597 4.458 0.139 RESID 46 (F): C 175.285 175.285 176.758 -1.473 RESID 46 (F): CA 60.675 60.675 59.501 1.174 RESID 46 (F): CB 39.459 39.459 40.220 -0.761 RESID 46 (F): H 8.272 8.272 8.590 -0.318 RESID 47 (G): N 110.438 110.438 106.561 3.877 RESID 47 (G): C 174.935 174.935 174.200 0.735 RESID 47 (G): CA 47.011 47.011 45.402 1.609 RESID 47 (G): H 7.926 7.926 8.360 -0.434 RESID 48 (L): N 121.830 121.830 119.245 2.585 RESID 48 (L): HA 4.924 4.924 4.640 0.284 RESID 48 (L): C 174.009 174.009 175.803 -1.794 RESID 48 (L): CA 51.835 51.835 53.316 -1.481 RESID 48 (L): CB 41.463 41.463 40.931 0.532 RESID 48 (L): H 8.762 8.762 7.598 1.163 RESID 49 (P): HA 4.238 4.238 4.385 -0.147 RESID 49 (P): C 176.874 176.874 176.809 0.065 RESID 49 (P): CA 63.518 63.518 63.733 -0.215 RESID 49 (P): CB 31.079 31.079 31.832 -0.753 RESID 50 (I): N 126.859 126.859 117.358 9.501 RESID 50 (I): HA 4.101 4.101 4.053 0.048 RESID 50 (I): C 176.540 176.540 175.766 0.774 RESID 50 (I): CA 60.956 60.956 61.928 -0.972 RESID 50 (I): CB 36.393 36.393 37.516 -1.123 RESID 50 (I): H 8.548 8.548 7.953 0.595 RESID 51 (T): N 116.443 116.443 118.782 -2.339 RESID 51 (T): HA 4.584 4.584 4.434 0.150 RESID 51 (T): C 176.672 176.672 175.561 1.111 RESID 51 (T): CA 60.979 60.979 61.123 -0.144 RESID 51 (T): CB 71.505 71.505 69.902 1.603 RESID 51 (T): H 8.001 8.001 8.132 -0.131 RESID 52 (G): N 112.719 112.719 110.442 2.277 RESID 52 (G): C 170.609 170.609 173.649 -3.040 RESID 52 (G): CA 46.746 46.746 45.752 0.994 RESID 52 (G): H 9.499 9.499 8.691 0.808 RESID 53 (M): N 116.621 116.621 119.234 -2.613 RESID 53 (M): HA 4.023 4.023 4.701 -0.678 RESID 53 (M): C 174.695 174.695 174.116 0.579 RESID 53 (M): CA 53.460 53.460 54.711 -1.251 RESID 53 (M): CB 35.408 35.408 36.242 -0.834 RESID 53 (M): H 7.993 7.993 7.513 0.480 RESID 54 (L): N 122.679 122.679 119.086 3.593 RESID 54 (L): HA 3.751 3.751 4.559 -0.808 RESID 54 (L): C 174.784 174.784 174.846 -0.062 RESID 54 (L): CA 55.301 55.301 55.506 -0.205 RESID 54 (L): CB 42.010 42.010 44.497 -2.487 RESID 54 (L): H 7.940 7.940 8.349 -0.409 RESID 55 (N): N 115.797 115.797 120.670 -4.873 RESID 55 (N): HA 4.749 4.749 4.917 -0.168 RESID 55 (N): C 175.459 175.459 174.204 1.255 RESID 55 (N): CA 51.843 51.843 54.746 -2.904 RESID 55 (N): CB 40.357 40.357 39.167 1.190 RESID 55 (N): H 6.543 6.543 8.755 -2.212 RESID 56 (S): N 121.507 121.507 115.387 6.120 RESID 56 (S): HA 4.638 4.638 4.674 -0.036 RESID 56 (S): C 175.727 175.727 175.401 0.326 RESID 56 (S): CA 57.932 57.932 59.040 -1.108 RESID 56 (S): CB 63.786 63.786 63.928 -0.143 RESID 56 (S): H 8.213 8.213 7.973 0.240 RESID 57 (R): N 122.951 122.951 122.333 0.618 RESID 57 (R): HA 4.201 4.201 4.247 -0.046 RESID 57 (R): C 178.560 178.560 178.397 0.163 RESID 57 (R): CA 58.432 58.432 59.113 -0.681 RESID 57 (R): CB 29.105 29.105 29.815 -0.710 RESID 57 (R): H 7.895 7.895 8.498 -0.603 RESID 58 (V): N 118.778 118.778 118.744 0.034 RESID 58 (V): HA 3.331 3.331 3.666 -0.335 RESID 58 (V): C 177.370 177.370 177.510 -0.140 RESID 58 (V): CA 66.382 66.382 66.108 0.274 RESID 58 (V): CB 32.209 32.209 31.391 0.818 RESID 58 (V): H 7.583 7.583 7.924 -0.341 RESID 59 (I): N 119.159 119.159 118.956 0.203 RESID 59 (I): HA 3.413 3.413 3.795 -0.382 RESID 59 (I): C 177.067 177.067 178.239 -1.172 RESID 59 (I): CA 63.633 63.633 63.448 0.185 RESID 59 (I): CB 36.696 36.696 36.574 0.122 RESID 59 (I): H 7.323 7.323 7.924 -0.601 RESID 60 (E): N 119.367 119.367 120.030 -0.663 RESID 60 (E): HA 3.738 3.738 4.002 -0.264 RESID 60 (E): C 179.978 179.978 179.392 0.586 RESID 60 (E): CA 59.258 59.258 59.817 -0.559 RESID 60 (E): CB 29.388 29.388 29.592 -0.204 RESID 60 (E): H 7.879 7.879 8.025 -0.146 RESID 61 (I): N 118.816 118.816 118.374 0.442 RESID 61 (I): HA 3.439 3.439 3.916 -0.477 RESID 61 (I): C 179.033 179.033 177.062 1.971 RESID 61 (I): CA 64.838 64.838 64.140 0.698 RESID 61 (I): CB 36.899 36.899 38.516 -1.617 RESID 61 (I): H 7.246 7.246 7.336 -0.090 RESID 62 (M): N 119.986 119.986 116.122 3.864 RESID 62 (M): HA 3.444 3.444 4.267 -0.823 RESID 62 (M): C 176.185 176.185 178.634 -2.449 RESID 62 (M): CA 59.014 59.014 58.317 0.697 RESID 62 (M): CB 31.250 31.250 32.788 -1.538 RESID 62 (M): H 7.835 7.835 7.284 0.551 RESID 63 (Q): N 116.163 116.163 117.136 -0.973 RESID 63 (Q): HA 4.278 4.278 4.220 0.058 RESID 63 (Q): C 176.727 176.727 176.359 0.368 RESID 63 (Q): CA 56.138 56.138 57.109 -0.972 RESID 63 (Q): CB 29.066 29.066 28.698 0.368 RESID 63 (Q): H 7.454 7.454 7.699 -0.245 RESID 64 (K): N 121.430 121.430 121.476 -0.046 RESID 64 (K): HA 4.543 4.543 4.498 0.045 RESID 64 (K): C 174.724 174.724 174.604 0.120 RESID 64 (K): CA 55.517 55.517 54.189 1.328 RESID 64 (K): CB 31.597 31.597 32.603 -1.006 RESID 64 (K): H 7.483 7.483 7.295 0.188 RESID 65 (P): HA 2.436 2.436 4.512 -2.076 RESID 65 (P): C 176.158 176.158 176.272 -0.114 RESID 65 (P): CA 62.888 62.888 63.224 -0.336 RESID 65 (P): CB 31.833 31.833 32.490 -0.658 RESID 66 (R): N 112.697 112.697 120.244 -7.547 RESID 66 (R): HA 4.408 4.408 4.883 -0.475 RESID 66 (R): C 174.478 174.478 175.158 -0.680 RESID 66 (R): CA 54.636 54.636 56.278 -1.641 RESID 66 (R): CB 34.673 34.673 30.823 3.850 RESID 66 (R): H 8.146 8.146 8.710 -0.564 RESID 67 (C): N 121.740 121.740 117.969 3.771 RESID 67 (C): HA 4.440 4.440 4.720 -0.280 RESID 67 (C): C 175.659 175.659 175.568 0.091 RESID 67 (C): CA 59.195 59.195 57.783 1.412 RESID 67 (C): CB 30.206 30.206 31.785 -1.579 RESID 67 (C): H 7.757 7.757 8.129 -0.372 RESID 68 (G): N 116.217 116.217 112.844 3.373 RESID 68 (G): C 172.210 172.210 172.678 -0.468 RESID 68 (G): CA 46.559 46.559 45.046 1.513 RESID 68 (G): H 9.704 9.704 9.149 0.555 RESID 69 (V): N 126.372 126.372 119.540 6.832 RESID 69 (V): HA 3.831 3.831 3.990 -0.159 RESID 69 (V): C 173.538 173.538 173.970 -0.432 RESID 69 (V): CA 61.368 61.368 57.583 3.785 RESID 69 (V): CB 32.523 32.523 31.861 0.662 RESID 69 (V): H 9.113 9.113 7.109 2.004 RESID 70 (P): HA 4.950 4.950 4.421 0.529 RESID 70 (P): C 175.019 175.019 176.307 -1.288 RESID 70 (P): CA 63.348 63.348 62.421 0.927 RESID 70 (P): CB 32.358 32.358 33.146 -0.788 RESID 71 (D): N 118.986 118.986 118.400 0.586 RESID 71 (D): HA 4.433 4.433 4.986 -0.553 RESID 71 (D): C 175.166 175.166 175.480 -0.314 RESID 71 (D): CA 55.368 55.368 53.816 1.552 RESID 71 (D): CB 39.864 39.864 41.042 -1.178 RESID 71 (D): H 8.054 8.054 8.636 -0.583 RESID 72 (V): N 112.953 112.953 115.132 -2.179 RESID 72 (V): HA 4.296 4.296 4.591 -0.295 RESID 72 (V): C 174.330 174.330 174.233 0.097 RESID 72 (V): CA 59.645 59.645 61.210 -1.565 RESID 72 (V): CB 33.872 33.872 34.581 -0.709 RESID 72 (V): H 6.430 6.430 7.705 -1.275 RESID 73 (A): N 125.869 125.869 128.902 -3.033 RESID 73 (A): HA 4.305 4.305 4.875 -0.570 RESID 73 (A): C 177.382 177.382 176.470 0.912 RESID 73 (A): CA 52.049 52.049 51.723 0.326 RESID 73 (A): CB 19.951 19.951 21.119 -1.168 RESID 73 (A): H 8.177 8.177 8.429 -0.252 RESID 74 (E): N 120.724 120.724 118.971 1.753 RESID 74 (E): HA 4.103 4.103 4.439 -0.336 RESID 74 (E): C 176.246 176.246 175.054 1.192 RESID 74 (E): CA 56.792 56.792 56.993 -0.201 RESID 74 (E): CB 29.785 29.785 31.459 -1.674 RESID 74 (E): H 8.381 8.381 8.519 -0.138 RESID 75 (Y): N 121.473 121.473 120.248 1.225 RESID 75 (Y): HA 4.445 4.445 4.143 0.302 RESID 75 (Y): C 175.633 175.633 175.044 0.589 RESID 75 (Y): CA 58.327 58.327 59.101 -0.774 RESID 75 (Y): CB 38.413 38.413 38.657 -0.244 RESID 75 (Y): H 8.065 8.065 8.435 -0.370 RESID 76 (S): N 117.860 117.860 116.223 1.637 RESID 76 (S): HA 3.886 3.886 4.268 -0.382 RESID 76 (S): C 173.859 173.859 174.746 -0.887 RESID 76 (S): CA 58.250 58.250 58.519 -0.269 RESID 76 (S): CB 64.117 64.117 62.975 1.142 RESID 76 (S): H 7.748 7.748 8.336 -0.588 RESID 77 (L): N 123.789 123.789 119.276 4.513 RESID 77 (L): HA 4.146 4.146 3.386 0.760 RESID 77 (L): C 176.451 176.451 175.852 0.599 RESID 77 (L): CA 55.464 55.464 56.536 -1.072 RESID 77 (L): CB 41.957 41.957 40.222 1.734 RESID 77 (L): H 7.979 7.979 8.067 -0.088 RESID 78 (F): N 119.275 119.275 113.802 5.473 RESID 78 (F): HA 4.876 4.876 4.250 0.626 RESID 78 (F): C 173.844 173.844 173.674 0.170 RESID 78 (F): CA 55.372 55.372 57.075 -1.703 RESID 78 (F): CB 39.164 39.164 36.352 2.812 RESID 78 (F): H 7.827 7.827 8.029 -0.202 RESID 79 (P): HA 4.356 4.356 4.285 0.071 RESID 79 (P): C 176.433 176.433 176.193 0.240 RESID 79 (P): CA 63.850 63.850 62.440 1.410 RESID 79 (P): CB 31.692 31.692 32.441 -0.749 RESID 80 (N): N 118.057 118.057 119.218 -1.161 RESID 80 (N): HA 4.647 4.647 4.806 -0.159 RESID 80 (N): C 174.305 174.305 175.134 -0.829 RESID 80 (N): CA 52.860 52.860 52.682 0.178 RESID 80 (N): CB 39.583 39.583 39.163 0.420 RESID 80 (N): H 8.068 8.068 8.310 -0.242 RESID 81 (S): HA 4.565 4.565 4.392 0.173 RESID 81 (S): CA 56.800 56.800 58.144 -1.344 RESID 81 (S): CB 63.128 63.128 64.030 -0.902 RESID 82 (P): HA 4.461 4.461 4.410 0.051 RESID 82 (P): C 174.589 174.589 176.614 -2.025 RESID 82 (P): CA 63.646 63.646 64.670 -1.024 RESID 82 (P): CB 31.254 31.254 32.340 -1.086 RESID 83 (K): N 114.578 114.578 117.911 -3.333 RESID 83 (K): HA 4.153 4.153 4.694 -0.541 RESID 83 (K): C 175.308 175.308 175.981 -0.673 RESID 83 (K): CA 54.407 54.407 54.748 -0.341 RESID 83 (K): CB 34.418 34.418 34.484 -0.066 RESID 83 (K): H 7.356 7.356 7.597 -0.241 RESID 84 (W): N 122.455 122.455 122.841 -0.386 RESID 84 (W): HA 4.020 4.020 4.588 -0.568 RESID 84 (W): C 177.636 177.636 176.847 0.789 RESID 84 (W): CA 57.471 57.471 57.181 0.290 RESID 84 (W): CB 30.318 30.318 28.401 1.917 RESID 84 (W): H 8.050 8.050 8.440 -0.390 RESID 85 (T): N 113.501 113.501 113.324 0.177 RESID 85 (T): HA 4.573 4.573 4.462 0.111 RESID 85 (T): C 174.757 174.757 174.821 -0.064 RESID 85 (T): CA 62.130 62.130 61.375 0.755 RESID 85 (T): CB 69.107 69.107 69.699 -0.592 RESID 85 (T): H 8.861 8.861 8.117 0.744 RESID 86 (S): N 117.270 117.270 118.006 -0.736 RESID 86 (S): HA 4.741 4.741 4.387 0.354 RESID 86 (S): C 173.457 173.457 174.967 -1.510 RESID 86 (S): CA 56.739 56.739 58.147 -1.408 RESID 86 (S): CB 64.717 64.717 64.229 0.488 RESID 86 (S): H 7.743 7.743 7.854 -0.111 RESID 87 (K): N 120.329 120.329 120.083 0.246 RESID 87 (K): HA 4.229 4.229 4.364 -0.135 RESID 87 (K): CA 57.592 57.592 56.936 0.656 RESID 87 (K): CB 32.123 32.123 32.302 -0.179 RESID 87 (K): H 8.285 8.285 8.454 -0.169 RESID 88 (V): N 117.531 117.531 117.768 -0.237 RESID 88 (V): HA 4.655 4.655 4.789 -0.134 RESID 88 (V): C 174.868 174.868 173.662 1.206 RESID 88 (V): CA 60.095 60.095 61.706 -1.611 RESID 88 (V): CB 33.695 33.695 36.037 -2.342 RESID 88 (V): H 7.428 7.428 8.043 -0.615 RESID 89 (V): N 131.452 131.452 125.328 6.124 RESID 89 (V): HA 4.159 4.159 4.397 -0.238 RESID 89 (V): C 175.758 175.758 174.951 0.807 RESID 89 (V): CA 60.721 60.721 60.148 0.573 RESID 89 (V): CB 34.173 34.173 34.679 -0.506 RESID 89 (V): H 8.603 8.603 8.411 0.192 RESID 90 (T): N 118.206 118.206 116.994 1.212 RESID 90 (T): HA 5.649 5.649 5.374 0.275 RESID 90 (T): C 174.579 174.579 173.451 1.128 RESID 90 (T): CA 58.959 58.959 59.503 -0.544 RESID 90 (T): CB 72.288 72.288 72.078 0.210 RESID 90 (T): H 9.021 9.021 8.242 0.779 RESID 91 (Y): N 118.117 118.117 118.842 -0.725 RESID 91 (Y): HA 5.698 5.698 5.659 0.039 RESID 91 (Y): C 171.233 171.233 173.062 -1.829 RESID 91 (Y): CA 55.432 55.432 55.123 0.309 RESID 91 (Y): CB 42.260 42.260 41.434 0.826 RESID 91 (Y): H 8.555 8.555 8.044 0.511 RESID 92 (R): N 120.252 120.252 120.082 0.170 RESID 92 (R): HA 4.697 4.697 4.711 -0.014 RESID 92 (R): C 173.932 173.932 174.792 -0.860 RESID 92 (R): CA 54.841 54.841 54.617 0.224 RESID 92 (R): CB 34.686 34.686 34.661 0.025 RESID 92 (R): H 8.520 8.520 9.069 -0.549 RESID 93 (I): N 128.305 128.305 126.632 1.673 RESID 93 (I): HA 4.632 4.632 4.293 0.339 RESID 93 (I): C 175.468 175.468 176.392 -0.924 RESID 93 (I): CA 61.228 61.228 62.417 -1.189 RESID 93 (I): CB 37.225 37.225 38.320 -1.095 RESID 93 (I): H 8.886 8.886 8.761 0.125 RESID 94 (V): N 126.647 126.647 128.611 -1.964 RESID 94 (V): HA 3.996 3.996 4.067 -0.071 RESID 94 (V): C 175.670 175.670 176.097 -0.427 RESID 94 (V): CA 63.414 63.414 64.316 -0.902 RESID 94 (V): CB 33.019 33.019 32.526 0.493 RESID 94 (V): H 9.517 9.517 8.760 0.757 RESID 95 (S): N 113.398 113.398 112.077 1.321 RESID 95 (S): HA 4.701 4.701 4.653 0.048 RESID 95 (S): C 170.684 170.684 172.732 -2.048 RESID 95 (S): CA 56.945 56.945 57.242 -0.297 RESID 95 (S): CB 65.276 65.276 64.816 0.460 RESID 95 (S): H 7.463 7.463 7.575 -0.112 RESID 96 (Y): N 116.512 116.512 119.203 -2.691 RESID 96 (Y): HA 4.264 4.264 4.803 -0.539 RESID 96 (Y): C 174.856 174.856 174.569 0.287 RESID 96 (Y): CA 58.637 58.637 55.969 2.668 RESID 96 (Y): CB 41.163 41.163 40.144 1.019 RESID 96 (Y): H 8.240 8.240 7.915 0.325 RESID 97 (T): CA 57.798 57.798 60.739 -2.941 RESID 97 (T): CB 67.420 67.420 69.474 -2.054 RESID 98 (R): N 128.156 128.156 124.117 4.039 RESID 98 (R): HA 4.325 4.325 4.197 0.128 RESID 98 (R): C 177.625 177.625 175.966 1.659 RESID 98 (R): CA 57.214 57.214 58.213 -0.999 RESID 98 (R): CB 29.480 29.480 29.637 -0.157 RESID 98 (R): H 8.914 8.914 8.537 0.377 RESID 99 (D): N 120.592 120.592 117.840 2.752 RESID 99 (D): HA 4.381 4.381 4.657 -0.276 RESID 99 (D): C 175.679 175.679 175.275 0.404 RESID 99 (D): CA 56.436 56.436 54.873 1.563 RESID 99 (D): CB 42.370 42.370 41.724 0.646 RESID 99 (D): H 8.708 8.708 8.135 0.573 RESID 100 (L): N 116.829 116.829 119.558 -2.729 RESID 100 (L): HA 4.956 4.956 4.670 0.286 RESID 100 (L): C 173.335 173.335 174.104 -0.769 RESID 100 (L): CA 51.037 51.037 51.948 -0.911 RESID 100 (L): CB 46.267 46.267 44.102 2.165 RESID 100 (L): H 6.916 6.916 7.226 -0.310 RESID 102 (H): HA 4.175 4.175 4.105 0.070 RESID 102 (H): C 177.649 177.649 177.318 0.331 RESID 102 (H): CA 58.673 58.673 59.470 -0.797 RESID 102 (H): CB 28.434 28.434 30.168 -1.734 RESID 103 (I): N 115.170 115.170 118.455 -3.285 RESID 103 (I): HA 4.173 4.173 3.840 0.333 RESID 103 (I): C 177.214 177.214 177.113 0.101 RESID 103 (I): CA 63.165 63.165 63.426 -0.261 RESID 103 (I): CB 37.765 37.765 37.614 0.151 RESID 103 (I): H 8.234 8.234 8.128 0.106 RESID 104 (T): N 119.374 119.374 116.761 2.613 RESID 104 (T): HA 4.045 4.045 3.995 0.050 RESID 104 (T): C 175.612 175.612 176.452 -0.840 RESID 104 (T): CA 66.568 66.568 67.148 -0.580 RESID 104 (T): CB 68.077 68.077 68.451 -0.374 RESID 104 (T): H 6.947 6.947 7.653 -0.706 RESID 105 (V): N 123.263 123.263 121.286 1.977 RESID 105 (V): HA 3.438 3.438 3.207 0.231 RESID 105 (V): C 177.322 177.322 177.261 0.061 RESID 105 (V): CA 67.947 67.947 66.850 1.097 RESID 105 (V): CB 31.269 31.269 31.042 0.227 RESID 105 (V): H 7.407 7.407 8.048 -0.641 RESID 106 (D): N 119.972 119.972 120.132 -0.160 RESID 106 (D): HA 4.322 4.322 4.438 -0.116 RESID 106 (D): C 179.747 179.747 178.130 1.617 RESID 106 (D): CA 58.235 58.235 57.333 0.902 RESID 106 (D): CB 40.362 40.362 40.901 -0.539 RESID 106 (D): H 8.627 8.627 8.089 0.538 RESID 107 (R): N 121.033 121.033 118.592 2.441 RESID 107 (R): HA 4.178 4.178 4.118 0.060 RESID 107 (R): C 179.485 179.485 178.518 0.967 RESID 107 (R): CA 59.580 59.580 58.983 0.597 RESID 107 (R): CB 30.208 30.208 29.778 0.430 RESID 107 (R): H 8.356 8.356 7.993 0.363 RESID 108 (L): N 121.463 121.463 121.117 0.346 RESID 108 (L): HA 4.305 4.305 4.171 0.134 RESID 108 (L): C 178.852 178.852 178.864 -0.012 RESID 108 (L): CA 57.882 57.882 57.559 0.324 RESID 108 (L): CB 41.315 41.315 41.497 -0.182 RESID 108 (L): H 8.790 8.790 7.888 0.902 RESID 109 (V): N 120.233 120.233 116.169 4.064 RESID 109 (V): HA 3.400 3.400 3.659 -0.259 RESID 109 (V): C 177.019 177.019 177.673 -0.654 RESID 109 (V): CA 68.046 68.046 66.903 1.143 RESID 109 (V): CB 31.189 31.189 31.223 -0.034 RESID 109 (V): H 8.787 8.787 7.810 0.977 RESID 110 (S): N 112.862 112.862 116.350 -3.488 RESID 110 (S): HA 4.300 4.300 4.159 0.141 RESID 110 (S): C 176.770 176.770 176.932 -0.162 RESID 110 (S): CA 61.744 61.744 61.971 -0.227 RESID 110 (S): CB 62.742 62.742 62.932 -0.190 RESID 110 (S): H 7.605 7.605 7.887 -0.282 RESID 111 (K): N 122.319 122.319 122.045 0.274 RESID 111 (K): HA 4.061 4.061 4.119 -0.058 RESID 111 (K): C 178.309 178.309 178.604 -0.295 RESID 111 (K): CA 59.814 59.814 59.323 0.491 RESID 111 (K): CB 32.509 32.509 32.587 -0.078 RESID 111 (K): H 8.156 8.156 8.002 0.154 RESID 112 (A): N 124.147 124.147 121.366 2.781 RESID 112 (A): HA 4.099 4.099 4.408 -0.309 RESID 112 (A): C 179.445 179.445 179.014 0.431 RESID 112 (A): CA 55.226 55.226 54.256 0.970 RESID 112 (A): CB 19.974 19.974 19.299 0.675 RESID 112 (A): H 8.278 8.278 7.576 0.702 RESID 113 (L): N 116.195 116.195 120.361 -4.166 RESID 113 (L): HA 3.751 3.751 4.172 -0.421 RESID 113 (L): C 179.537 179.537 178.361 1.176 RESID 113 (L): CA 57.744 57.744 57.933 -0.189 RESID 113 (L): CB 40.555 40.555 41.990 -1.435 RESID 113 (L): H 8.021 8.021 8.614 -0.593 RESID 114 (N): N 116.570 116.570 117.767 -1.197 RESID 114 (N): HA 4.546 4.546 4.584 -0.038 RESID 114 (N): C 177.136 177.136 177.368 -0.232 RESID 114 (N): CA 55.764 55.764 56.056 -0.292 RESID 114 (N): CB 38.623 38.623 38.298 0.325 RESID 114 (N): H 8.212 8.212 8.379 -0.167 RESID 115 (M): N 122.055 122.055 119.675 2.380 RESID 115 (M): HA 4.010 4.010 3.965 0.045 RESID 115 (M): C 177.681 177.681 177.928 -0.247 RESID 115 (M): CA 59.445 59.445 59.135 0.310 RESID 115 (M): CB 31.616 31.616 32.363 -0.747 RESID 115 (M): H 7.937 7.937 7.681 0.256 RESID 116 (W): N 117.115 117.115 118.311 -1.196 RESID 116 (W): HA 4.518 4.518 4.277 0.241 RESID 116 (W): C 179.054 179.054 179.329 -0.275 RESID 116 (W): CA 59.511 59.511 58.829 0.682 RESID 116 (W): CB 30.873 30.873 29.326 1.547 RESID 116 (W): H 6.783 6.783 7.513 -0.730 RESID 117 (G): N 104.511 104.511 106.290 -1.779 RESID 117 (G): C 175.035 175.035 175.900 -0.865 RESID 117 (G): CA 46.997 46.997 46.031 0.966 RESID 117 (G): H 9.302 9.302 7.756 1.546 RESID 118 (K): N 118.580 118.580 120.207 -1.627 RESID 118 (K): HA 4.207 4.207 4.093 0.114 RESID 118 (K): C 177.235 177.235 177.015 0.220 RESID 118 (K): CA 57.891 57.891 57.499 0.392 RESID 118 (K): CB 31.905 31.905 32.213 -0.308 RESID 118 (K): H 7.940 7.940 8.022 -0.082 RESID 119 (E): N 113.749 113.749 116.856 -3.107 RESID 119 (E): HA 4.838 4.838 4.400 0.438 RESID 119 (E): C 178.024 178.024 175.579 2.445 RESID 119 (E): CA 55.275 55.275 55.972 -0.697 RESID 119 (E): CB 30.686 30.686 29.544 1.142 RESID 119 (E): H 7.763 7.763 7.473 0.290 RESID 120 (I): N 111.144 111.144 113.513 -2.369 RESID 120 (I): HA 5.371 5.371 4.623 0.748 RESID 120 (I): C 174.033 174.033 174.299 -0.266 RESID 120 (I): CA 58.454 58.454 57.405 1.049 RESID 120 (I): CB 41.929 41.929 40.399 1.530 RESID 120 (I): H 7.518 7.518 7.288 0.230 RESID 121 (P): HA 4.662 4.662 4.517 0.145 RESID 121 (P): C 174.784 174.784 176.138 -1.354 RESID 121 (P): CA 62.015 62.015 62.928 -0.913 RESID 121 (P): CB 29.385 29.385 30.253 -0.868 RESID 122 (L): N 121.531 121.531 118.841 2.690 RESID 122 (L): HA 4.339 4.339 4.472 -0.133 RESID 122 (L): C 173.977 173.977 177.023 -3.046 RESID 122 (L): CA 54.558 54.558 54.644 -0.086 RESID 122 (L): CB 45.399 45.399 43.082 2.317 RESID 122 (L): H 6.847 6.847 7.531 -0.684 RESID 123 (H): N 121.054 121.054 116.333 4.721 RESID 123 (H): HA 4.607 4.607 4.673 -0.066 RESID 123 (H): C 172.820 172.820 173.608 -0.788 RESID 123 (H): CA 54.509 54.509 55.068 -0.559 RESID 123 (H): CB 33.110 33.110 32.787 0.323 RESID 123 (H): H 7.760 7.760 8.433 -0.673 RESID 124 (F): N 120.465 120.465 124.368 -3.903 RESID 124 (F): HA 5.834 5.834 5.492 0.342 RESID 124 (F): C 175.677 175.677 175.659 0.018 RESID 124 (F): CA 56.292 56.292 55.487 0.805 RESID 124 (F): CB 41.822 41.822 41.364 0.458 RESID 124 (F): H 8.306 8.306 8.675 -0.369 RESID 125 (R): N 124.008 124.008 123.287 0.721 RESID 125 (R): HA 4.711 4.711 4.831 -0.120 RESID 125 (R): C 172.901 172.901 175.405 -2.504 RESID 125 (R): CA 54.274 54.274 54.909 -0.635 RESID 125 (R): CB 33.822 33.822 34.241 -0.419 RESID 125 (R): H 8.426 8.426 8.984 -0.558 RESID 126 (K): N 130.004 130.004 123.870 6.134 RESID 126 (K): HA 3.383 3.383 4.176 -0.793 RESID 126 (K): C 176.126 176.126 175.681 0.445 RESID 126 (K): CA 56.181 56.181 55.831 0.350 RESID 126 (K): CB 33.027 33.027 33.650 -0.623 RESID 126 (K): H 8.481 8.481 8.614 -0.133 RESID 127 (V): N 125.288 125.288 120.511 4.777 RESID 127 (V): HA 4.505 4.505 4.165 0.340 RESID 127 (V): C 175.565 175.565 175.039 0.526 RESID 127 (V): CA 59.949 59.949 61.578 -1.629 RESID 127 (V): CB 34.362 34.362 32.024 2.338 RESID 127 (V): H 8.721 8.721 8.232 0.489 RESID 128 (V): N 117.467 117.467 120.989 -3.522 RESID 128 (V): HA 4.329 4.329 4.033 0.296 RESID 128 (V): C 174.622 174.622 174.765 -0.143 RESID 128 (V): CA 62.118 62.118 61.670 0.448 RESID 128 (V): CB 32.510 32.510 31.824 0.686 RESID 128 (V): H 8.406 8.406 8.084 0.322 RESID 129 (W): N 119.986 119.986 121.185 -1.199 RESID 129 (W): HA 4.716 4.716 4.851 -0.135 RESID 129 (W): C 174.536 174.536 176.475 -1.939 RESID 129 (W): CA 55.917 55.917 56.929 -1.012 RESID 129 (W): CB 32.014 32.014 29.610 2.404 RESID 129 (W): H 7.435 7.435 7.281 0.154 RESID 130 (G): N 109.900 109.900 113.049 -3.149 RESID 130 (G): C 173.187 173.187 173.949 -0.762 RESID 130 (G): CA 44.480 44.480 44.236 0.244 RESID 130 (G): H 8.006 8.006 8.259 -0.253 RESID 131 (T): N 116.142 116.142 113.674 2.468 RESID 131 (T): HA 4.162 4.162 4.479 -0.317 RESID 131 (T): C 172.766 172.766 173.542 -0.776 RESID 131 (T): CA 63.212 63.212 61.277 1.935 RESID 131 (T): CB 69.308 69.308 69.988 -0.680 RESID 131 (T): H 8.233 8.233 8.229 0.004 RESID 132 (A): N 129.807 129.807 123.973 5.834 RESID 132 (A): HA 4.516 4.516 4.611 -0.095 RESID 132 (A): C 175.358 175.358 176.744 -1.386 RESID 132 (A): CA 49.366 49.366 50.689 -1.323 RESID 132 (A): CB 22.798 22.798 21.358 1.440 RESID 132 (A): H 7.962 7.962 8.344 -0.382 RESID 133 (D): N 122.896 122.896 119.221 3.675 RESID 133 (D): HA 4.421 4.421 4.575 -0.154 RESID 133 (D): C 177.314 177.314 176.786 0.528 RESID 133 (D): CA 57.919 57.919 56.030 1.889 RESID 133 (D): CB 40.471 40.471 41.429 -0.958 RESID 133 (D): H 8.251 8.251 8.073 0.178 RESID 134 (I): N 125.472 125.472 120.695 4.777 RESID 134 (I): HA 4.143 4.143 4.371 -0.228 RESID 134 (I): C 174.201 174.201 174.952 -0.751 RESID 134 (I): CA 61.271 61.271 59.184 2.087 RESID 134 (I): CB 38.710 38.710 37.124 1.586 RESID 134 (I): H 8.802 8.802 8.387 0.415 RESID 135 (M): N 127.265 127.265 126.741 0.524 RESID 135 (M): HA 5.192 5.192 5.445 -0.253 RESID 135 (M): C 176.206 176.206 175.714 0.492 RESID 135 (M): CA 53.626 53.626 52.354 1.272 RESID 135 (M): CB 32.639 32.639 34.126 -1.487 RESID 135 (M): H 7.418 7.418 8.276 -0.858 RESID 136 (I): N 125.440 125.440 124.373 1.067 RESID 136 (I): HA 5.589 5.589 4.898 0.691 RESID 136 (I): C 175.190 175.190 175.869 -0.679 RESID 136 (I): CA 60.108 60.108 58.972 1.136 RESID 136 (I): CB 40.940 40.940 36.686 4.254 RESID 136 (I): H 9.124 9.124 8.719 0.405 RESID 137 (G): N 112.211 112.211 114.695 -2.484 RESID 137 (G): C 170.855 170.855 171.735 -0.880 RESID 137 (G): CA 45.405 45.405 44.120 1.284 RESID 137 (G): H 8.594 8.594 8.028 0.566 RESID 138 (F): N 119.463 119.463 119.263 0.200 RESID 138 (F): HA 5.496 5.496 4.920 0.576 RESID 138 (F): C 175.186 175.186 175.464 -0.278 RESID 138 (F): CA 55.995 55.995 57.624 -1.629 RESID 138 (F): CB 41.442 41.442 42.450 -1.008 RESID 138 (F): H 7.857 7.857 8.429 -0.572 RESID 139 (A): N 123.914 123.914 123.401 0.513 RESID 139 (A): HA 4.731 4.731 4.573 0.158 RESID 139 (A): C 174.613 174.613 174.977 -0.364 RESID 139 (A): CA 51.035 51.035 52.426 -1.391 RESID 139 (A): CB 22.472 22.472 20.444 2.028 RESID 139 (A): H 8.955 8.955 8.392 0.563 RESID 140 (R): N 118.339 118.339 119.935 -1.596 RESID 140 (R): HA 5.106 5.106 4.829 0.277 RESID 140 (R): C 176.201 176.201 178.441 -2.240 RESID 140 (R): CA 54.166 54.166 55.128 -0.962 RESID 140 (R): CB 33.469 33.469 32.351 1.118 RESID 140 (R): H 8.546 8.546 8.519 0.027 RESID 141 (G): N 108.916 108.916 108.650 0.266 RESID 141 (G): C 175.595 175.595 174.906 0.689 RESID 141 (G): CA 46.290 46.290 47.220 -0.930 RESID 141 (G): H 8.989 8.989 9.358 -0.369 RESID 142 (A): N 121.448 121.448 121.374 0.074 RESID 142 (A): HA 4.408 4.408 4.505 -0.097 RESID 142 (A): C 177.027 177.027 177.601 -0.574 RESID 142 (A): CA 53.277 53.277 51.956 1.321 RESID 142 (A): CB 17.964 17.964 18.204 -0.240 RESID 142 (A): H 8.642 8.642 8.176 0.466 RESID 143 (H): N 120.356 120.356 116.436 3.920 RESID 143 (H): HA 5.157 5.157 4.434 0.723 RESID 143 (H): C 174.303 174.303 176.295 -1.992 RESID 143 (H): CA 55.453 55.453 56.520 -1.067 RESID 143 (H): CB 27.791 27.791 30.022 -2.231 RESID 143 (H): H 8.990 8.990 8.107 0.883 RESID 144 (G): N 112.517 112.517 107.642 4.875 RESID 144 (G): C 173.758 173.758 172.926 0.832 RESID 144 (G): CA 46.095 46.095 44.550 1.545 RESID 144 (G): H 5.175 5.175 7.639 -2.464 RESID 145 (D): N 117.762 117.762 118.893 -1.131 RESID 145 (D): HA 4.698 4.698 4.647 0.051 RESID 145 (D): C 175.851 175.851 174.650 1.201 RESID 145 (D): CA 51.959 51.959 52.968 -1.009 RESID 145 (D): CB 41.799 41.799 41.917 -0.118 RESID 145 (D): H 7.096 7.096 7.618 -0.522 RESID 146 (S): N 125.540 125.540 115.055 10.485 RESID 146 (S): HA 4.204 4.204 4.331 -0.127 RESID 146 (S): C 172.319 172.319 173.900 -1.581 RESID 146 (S): CA 58.862 58.862 58.835 0.027 RESID 146 (S): CB 62.933 62.933 63.621 -0.688 RESID 146 (S): H 8.261 8.261 8.308 -0.047 RESID 147 (Y): N 120.757 120.757 118.127 2.630 RESID 147 (Y): HA 4.822 4.822 4.183 0.639 RESID 147 (Y): C 170.372 170.372 173.382 -3.010 RESID 147 (Y): CA 53.268 53.268 58.004 -4.736 RESID 147 (Y): CB 38.296 38.296 38.233 0.063 RESID 147 (Y): H 7.450 7.450 8.500 -1.050 RESID 148 (P): HA 4.872 4.872 4.407 0.465 RESID 148 (P): C 179.009 179.009 176.820 2.189 RESID 148 (P): CA 63.375 63.375 62.203 1.172 RESID 148 (P): CB 30.909 30.909 32.142 -1.233 RESID 149 (F): N 120.514 120.514 118.604 1.910 RESID 149 (F): C 176.813 176.813 175.793 1.020 RESID 149 (F): CA 58.453 58.453 59.892 -1.439 RESID 149 (F): CB 38.573 38.573 38.499 0.074 RESID 149 (F): H 8.024 8.024 7.824 0.200 RESID 150 (D): N 115.555 115.555 118.128 -2.573 RESID 150 (D): HA 4.839 4.839 4.261 0.578 RESID 150 (D): C 177.007 177.007 176.081 0.926 RESID 150 (D): CA 53.871 53.871 54.810 -0.939 RESID 150 (D): CB 41.936 41.936 39.982 1.954 RESID 150 (D): H 7.511 7.511 7.726 -0.215 RESID 151 (G): N 110.650 110.650 109.418 1.232 RESID 151 (G): C 170.281 170.281 171.854 -1.573 RESID 151 (G): CA 44.398 44.398 44.613 -0.215 RESID 151 (G): H 9.080 9.080 8.118 0.962 RESID 152 (P): HA 4.056 4.056 4.205 -0.149 RESID 152 (P): C 178.300 178.300 176.768 1.532 RESID 152 (P): CA 63.850 63.850 63.320 0.530 RESID 152 (P): CB 31.260 31.260 31.917 -0.657 RESID 153 (G): N 118.783 118.783 112.939 5.844 RESID 153 (G): C 174.098 174.098 173.186 0.912 RESID 153 (G): CA 43.606 43.606 44.444 -0.838 RESID 153 (G): H 11.431 11.431 8.104 3.327 RESID 154 (N): N 120.679 120.679 123.166 -2.487 RESID 154 (N): HA 4.244 4.244 4.536 -0.292 RESID 154 (N): C 174.636 174.636 174.685 -0.049 RESID 154 (N): CA 56.668 56.668 54.768 1.900 RESID 154 (N): CB 36.971 36.971 38.684 -1.713 RESID 154 (N): H 9.247 9.247 8.572 0.675 RESID 155 (T): N 118.252 118.252 111.741 6.511 RESID 155 (T): HA 5.577 5.577 4.158 1.419 RESID 155 (T): C 176.596 176.596 173.130 3.466 RESID 155 (T): CA 61.731 61.731 63.039 -1.308 RESID 155 (T): CB 71.325 71.325 68.770 2.555 RESID 155 (T): H 9.501 9.501 8.601 0.900 RESID 156 (L): N 122.598 122.598 121.881 0.717 RESID 156 (L): HA 4.871 4.871 4.540 0.331 RESID 156 (L): C 175.655 175.655 175.939 -0.284 RESID 156 (L): CA 55.538 55.538 56.440 -0.902 RESID 156 (L): CB 44.511 44.511 42.736 1.775 RESID 156 (L): H 8.492 8.492 8.304 0.188 RESID 157 (A): N 115.389 115.389 115.275 0.114 RESID 157 (A): HA 5.035 5.035 4.441 0.594 RESID 157 (A): C 175.739 175.739 175.039 0.700 RESID 157 (A): CA 50.939 50.939 51.347 -0.408 RESID 157 (A): CB 22.454 22.454 20.805 1.649 RESID 157 (A): H 7.567 7.567 7.751 -0.184 RESID 158 (H): N 111.900 111.900 118.117 -6.217 RESID 158 (H): HA 4.605 4.605 4.668 -0.063 RESID 158 (H): C 170.186 170.186 172.367 -2.181 RESID 158 (H): CA 56.075 56.075 53.929 2.146 RESID 158 (H): CB 30.186 30.186 31.590 -1.404 RESID 158 (H): H 8.757 8.757 7.771 0.986 RESID 159 (A): N 118.286 118.286 125.943 -7.657 RESID 159 (A): HA 4.654 4.654 4.076 0.578 RESID 159 (A): C 174.036 174.036 175.532 -1.496 RESID 159 (A): CA 51.133 51.133 50.294 0.839 RESID 159 (A): CB 24.037 24.037 21.584 2.453 RESID 159 (A): H 6.110 6.110 8.068 -1.958 RESID 160 (F): N 117.937 117.937 118.265 -0.328 RESID 160 (F): HA 4.503 4.503 4.754 -0.251 RESID 160 (F): C 174.455 174.455 174.903 -0.448 RESID 160 (F): CA 56.813 56.813 55.227 1.586 RESID 160 (F): CB 42.194 42.194 42.190 0.004 RESID 160 (F): H 7.912 7.912 7.922 -0.010 RESID 161 (A): N 123.531 123.531 123.013 0.518 RESID 161 (A): HA 4.491 4.491 4.741 -0.250 RESID 161 (A): C 175.503 175.503 175.965 -0.462 RESID 161 (A): CA 50.633 50.633 49.174 1.459 RESID 161 (A): CB 16.556 16.556 19.173 -2.617 RESID 161 (A): H 8.107 8.107 8.431 -0.324 RESID 162 (P): HA 2.910 2.910 4.433 -1.523 RESID 162 (P): C 173.465 173.465 175.897 -2.432 RESID 162 (P): CA 64.257 64.257 63.187 1.070 RESID 162 (P): CB 31.242 31.242 30.414 0.828 RESID 163 (G): N 107.206 107.206 110.451 -3.245 RESID 163 (G): C 172.092 172.092 173.498 -1.406 RESID 163 (G): CA 43.993 43.993 43.895 0.098 RESID 163 (G): H 5.997 5.997 7.821 -1.824 RESID 165 (G): N 103.110 103.110 114.323 -11.213 RESID 165 (G): C 177.158 177.158 173.501 3.657 RESID 165 (G): CA 44.243 44.243 44.468 -0.224 RESID 165 (G): H 9.145 9.145 7.609 1.536 RESID 166 (L): HA 4.179 4.179 4.250 -0.071 RESID 166 (L): C 176.437 176.437 177.710 -1.273 RESID 166 (L): CA 56.200 56.200 55.413 0.787 RESID 166 (L): CB 41.834 41.834 42.637 -0.803 RESID 167 (G): N 103.318 103.318 103.807 -0.489 RESID 167 (G): C 174.803 174.803 174.798 0.005 RESID 167 (G): CA 47.233 47.233 45.930 1.303 RESID 167 (G): H 7.768 7.768 7.548 0.220 RESID 168 (G): N 121.051 121.051 111.658 9.393 RESID 168 (G): C 172.122 172.122 174.384 -2.262 RESID 168 (G): CA 46.602 46.602 45.112 1.490 RESID 168 (G): H 7.698 7.698 7.952 -0.254 RESID 169 (D): N 123.641 123.641 122.388 1.253 RESID 169 (D): C 173.942 173.942 173.722 0.220 RESID 169 (D): CA 55.842 55.842 53.704 2.138 RESID 169 (D): CB 39.870 39.870 42.045 -2.175 RESID 169 (D): H 8.595 8.595 7.643 0.952 RESID 170 (A): N 119.366 119.366 121.620 -2.254 RESID 170 (A): HA 4.730 4.730 4.300 0.430 RESID 170 (A): C 174.593 174.593 175.122 -0.529 RESID 170 (A): CA 51.124 51.124 50.672 0.452 RESID 170 (A): CB 22.335 22.335 21.194 1.141 RESID 170 (A): H 8.324 8.324 8.391 -0.067 RESID 171 (H): N 120.239 120.239 121.013 -0.774 RESID 171 (H): HA 5.748 5.748 4.982 0.766 RESID 171 (H): C 172.949 172.949 173.519 -0.570 RESID 171 (H): CA 50.724 50.724 53.270 -2.546 RESID 171 (H): CB 34.541 34.541 32.834 1.707 RESID 171 (H): H 8.499 8.499 7.611 0.888 RESID 172 (F): N 121.125 121.125 120.712 0.413 RESID 172 (F): HA 4.528 4.528 4.311 0.217 RESID 172 (F): C 173.875 173.875 173.712 0.163 RESID 172 (F): CA 56.920 56.920 56.344 0.576 RESID 172 (F): CB 41.903 41.903 40.534 1.369 RESID 172 (F): H 8.445 8.445 7.901 0.544 RESID 173 (D): N 124.014 124.014 122.945 1.069 RESID 173 (D): HA 3.914 3.914 4.949 -1.035 RESID 173 (D): C 178.613 178.613 177.839 0.774 RESID 173 (D): CA 54.798 54.798 53.700 1.098 RESID 173 (D): CB 40.743 40.743 41.283 -0.540 RESID 173 (D): H 7.927 7.927 8.549 -0.622 RESID 174 (E): N 132.469 132.469 127.071 5.398 RESID 174 (E): C 176.442 176.442 177.204 -0.762 RESID 174 (E): CA 57.184 57.184 59.211 -2.027 RESID 174 (E): CB 30.285 30.285 29.861 0.424 RESID 174 (E): H 9.528 9.528 8.415 1.113 RESID 175 (D): N 117.394 117.394 117.928 -0.534 RESID 175 (D): HA 4.793 4.793 4.773 0.020 RESID 175 (D): C 176.645 176.645 176.715 -0.070 RESID 175 (D): CA 55.931 55.931 55.502 0.429 RESID 175 (D): CB 40.141 40.141 41.194 -1.053 RESID 175 (D): H 8.768 8.768 8.743 0.025 RESID 176 (E): N 116.493 116.493 119.525 -3.032 RESID 176 (E): C 175.038 175.038 176.101 -1.063 RESID 176 (E): CA 53.665 53.665 55.956 -2.292 RESID 176 (E): CB 26.223 26.223 30.656 -4.433 RESID 176 (E): H 7.159 7.159 8.393 -1.234 RESID 177 (R): N 122.186 122.186 119.718 2.468 RESID 177 (R): HA 4.689 4.689 4.502 0.187 RESID 177 (R): C 174.482 174.482 174.575 -0.093 RESID 177 (R): CA 53.687 53.687 55.169 -1.482 RESID 177 (R): CB 29.084 29.084 30.839 -1.755 RESID 177 (R): H 7.560 7.560 8.354 -0.794 RESID 178 (W): N 129.179 129.179 124.724 4.455 RESID 178 (W): HA 5.100 5.100 5.481 -0.381 RESID 178 (W): C 176.298 176.298 176.454 -0.156 RESID 178 (W): CA 56.813 56.813 56.063 0.750 RESID 178 (W): CB 31.197 31.197 32.053 -0.856 RESID 178 (W): H 8.807 8.807 8.687 0.120 RESID 179 (T): N 112.792 112.792 113.774 -0.982 RESID 179 (T): HA 4.985 4.985 4.603 0.382 RESID 179 (T): C 172.765 172.765 172.092 0.673 RESID 179 (T): CA 59.106 59.106 61.451 -2.345 RESID 179 (T): CB 71.786 71.786 70.202 1.584 RESID 179 (T): H 8.974 8.974 8.680 0.294 RESID 180 (D): N 122.074 122.074 124.909 -2.835 RESID 180 (D): HA 4.463 4.463 4.825 -0.362 RESID 180 (D): C 176.366 176.366 178.316 -1.950 RESID 180 (D): CA 53.043 53.043 55.569 -2.526 RESID 180 (D): CB 41.728 41.728 41.951 -0.223 RESID 180 (D): H 8.485 8.485 8.827 -0.342 RESID 181 (G): N 110.123 110.123 107.729 2.394 RESID 181 (G): C 174.325 174.325 175.611 -1.286 RESID 181 (G): CA 47.661 47.661 46.763 0.898 RESID 181 (G): H 8.569 8.569 8.594 -0.025 RESID 182 (S): N 115.562 115.562 114.709 0.853 RESID 182 (S): HA 4.519 4.519 4.474 0.045 RESID 182 (S): C 173.783 173.783 173.977 -0.194 RESID 182 (S): CA 57.965 57.965 57.628 0.337 RESID 182 (S): CB 64.166 64.166 63.994 0.172 RESID 182 (S): H 8.160 8.160 7.588 0.572 RESID 183 (S): N 117.153 117.153 114.763 2.390 RESID 183 (S): HA 4.275 4.275 4.199 0.076 RESID 183 (S): C 173.333 173.333 174.215 -0.882 RESID 183 (S): CA 59.902 59.902 59.149 0.753 RESID 183 (S): CB 64.941 64.941 62.244 2.697 RESID 183 (S): H 7.796 7.796 7.824 -0.028 RESID 184 (L): N 122.351 122.351 119.797 2.554 RESID 184 (L): HA 4.392 4.392 4.536 -0.144 RESID 184 (L): C 176.250 176.250 177.343 -1.093 RESID 184 (L): CA 55.575 55.575 55.783 -0.208 RESID 184 (L): CB 42.081 42.081 42.745 -0.664 RESID 184 (L): H 8.092 8.092 7.949 0.143 RESID 185 (G): N 108.871 108.871 106.970 1.901 RESID 185 (G): C 172.375 172.375 173.241 -0.866 RESID 185 (G): CA 44.380 44.380 44.368 0.012 RESID 185 (G): H 7.960 7.960 7.476 0.484 RESID 186 (I): N 123.096 123.096 122.328 0.768 RESID 186 (I): HA 3.841 3.841 3.912 -0.071 RESID 186 (I): C 175.350 175.350 175.749 -0.399 RESID 186 (I): CA 58.401 58.401 59.099 -0.698 RESID 186 (I): CB 35.456 35.456 35.231 0.225 RESID 186 (I): H 8.893 8.893 8.078 0.815 RESID 187 (N): N 127.167 127.167 126.571 0.596 RESID 187 (N): HA 4.353 4.353 4.792 -0.439 RESID 187 (N): C 175.849 175.849 176.767 -0.918 RESID 187 (N): CA 55.714 55.714 54.337 1.377 RESID 187 (N): CB 39.130 39.130 38.811 0.319 RESID 187 (N): H 8.580 8.580 8.162 0.418 RESID 188 (F): N 129.985 129.985 127.196 2.789 RESID 188 (F): HA 4.573 4.573 4.378 0.195 RESID 188 (F): C 175.578 175.578 177.639 -2.061 RESID 188 (F): CA 61.728 61.728 62.399 -0.671 RESID 188 (F): CB 39.432 39.432 39.434 -0.002 RESID 188 (F): H 9.361 9.361 8.474 0.887 RESID 189 (L): N 119.113 119.113 118.356 0.757 RESID 189 (L): HA 3.801 3.801 4.162 -0.361 RESID 189 (L): C 179.601 179.601 178.727 0.874 RESID 189 (L): CA 58.509 58.509 58.120 0.389 RESID 189 (L): CB 39.877 39.877 41.224 -1.347 RESID 189 (L): H 8.562 8.562 7.975 0.587 RESID 190 (Y): HA 3.917 3.917 3.895 0.022 RESID 190 (Y): C 177.621 177.621 178.083 -0.462 RESID 190 (Y): CA 60.808 60.808 58.790 2.018 RESID 190 (Y): CB 39.769 39.769 36.414 3.354 RESID 191 (A): N 120.352 120.352 121.685 -1.333 RESID 191 (A): HA 4.315 4.315 4.285 0.030 RESID 191 (A): C 180.252 180.252 179.166 1.086 RESID 191 (A): CA 55.182 55.182 54.601 0.581 RESID 191 (A): CB 19.142 19.142 18.490 0.652 RESID 191 (A): H 7.993 7.993 8.922 -0.929 RESID 192 (A): N 121.409 121.409 121.622 -0.213 RESID 192 (A): HA 4.057 4.057 4.039 0.018 RESID 192 (A): C 178.575 178.575 179.679 -1.104 RESID 192 (A): CA 55.185 55.185 55.542 -0.357 RESID 192 (A): CB 16.198 16.198 18.146 -1.948 RESID 192 (A): H 9.297 9.297 8.538 0.759 RESID 193 (T): N 116.996 116.996 115.818 1.178 RESID 193 (T): HA 3.833 3.833 4.148 -0.315 RESID 193 (T): CA 69.138 69.138 68.373 0.765 RESID 193 (T): CB 67.365 67.365 68.882 -1.518 RESID 193 (T): H 8.226 8.226 7.839 0.387 RESID 194 (H): N 120.296 120.296 121.814 -1.518 RESID 194 (H): HA 4.236 4.236 4.399 -0.163 RESID 194 (H): C 175.962 175.962 176.886 -0.924 RESID 194 (H): CA 59.747 59.747 57.917 1.830 RESID 194 (H): CB 27.919 27.919 30.180 -2.261 RESID 194 (H): H 7.782 7.782 7.664 0.118 RESID 195 (A): N 121.290 121.290 122.531 -1.241 RESID 195 (A): HA 4.156 4.156 3.938 0.218 RESID 195 (A): CA 55.964 55.964 54.989 0.975 RESID 195 (A): CB 18.710 18.710 18.496 0.214 RESID 195 (A): H 8.690 8.690 8.480 0.210 RESID 196 (L): N 114.899 114.899 118.080 -3.181 RESID 196 (L): HA 4.170 4.170 3.989 0.181 RESID 196 (L): C 177.946 177.946 179.275 -1.329 RESID 196 (L): CA 56.228 56.228 57.528 -1.300 RESID 196 (L): CB 39.776 39.776 41.096 -1.320 RESID 196 (L): H 8.715 8.715 8.778 -0.063 RESID 197 (G): N 107.901 107.901 104.868 3.033 RESID 197 (G): C 178.641 178.641 175.563 3.078 RESID 197 (G): CA 47.567 47.567 46.475 1.091 RESID 197 (G): H 7.546 7.546 8.126 -0.580 RESID 198 (H): N 122.017 122.017 119.687 2.330 RESID 198 (H): HA 4.857 4.857 4.454 0.403 RESID 198 (H): C 179.874 179.874 178.193 1.681 RESID 198 (H): CA 58.522 58.522 57.878 0.644 RESID 198 (H): CB 27.546 27.546 29.387 -1.841 RESID 198 (H): H 7.196 7.196 7.452 -0.256 RESID 199 (S): N 118.486 118.486 115.269 3.217 RESID 199 (S): HA 4.490 4.490 4.662 -0.172 RESID 199 (S): C 174.493 174.493 175.919 -1.426 RESID 199 (S): CA 58.173 58.173 60.456 -2.283 RESID 199 (S): CB 63.589 63.589 62.701 0.888 RESID 199 (S): H 7.884 7.884 7.781 0.103 RESID 200 (L): N 114.686 114.686 117.714 -3.028 RESID 200 (L): C 177.720 177.720 177.424 0.296 RESID 200 (L): CA 54.837 54.837 54.443 0.394 RESID 200 (L): CB 42.357 42.357 40.619 1.738 RESID 200 (L): H 7.108 7.108 6.770 0.338 RESID 201 (G): N 108.363 108.363 106.633 1.730 RESID 201 (G): C 174.008 174.008 174.645 -0.637 RESID 201 (G): CA 44.414 44.414 45.721 -1.307 RESID 201 (G): H 8.195 8.195 7.759 0.436 RESID 202 (M): N 119.635 119.635 121.398 -1.763 RESID 202 (M): HA 4.473 4.473 4.340 0.133 RESID 202 (M): C 176.593 176.593 175.241 1.352 RESID 202 (M): CA 54.500 54.500 55.513 -1.013 RESID 202 (M): CB 32.161 32.161 33.310 -1.149 RESID 202 (M): H 8.182 8.182 7.121 1.061 RESID 203 (G): N 109.749 109.749 111.478 -1.729 RESID 203 (G): C 174.042 174.042 173.892 0.150 RESID 203 (G): CA 43.004 43.004 43.292 -0.288 RESID 203 (G): H 8.405 8.405 8.280 0.125 RESID 204 (H): N 115.732 115.732 118.924 -3.192 RESID 204 (H): HA 5.400 5.400 4.320 1.080 RESID 204 (H): C 174.430 174.430 174.457 -0.027 RESID 204 (H): CA 54.814 54.814 57.114 -2.300 RESID 204 (H): CB 29.826 29.826 30.407 -0.581 RESID 204 (H): H 8.364 8.364 8.815 -0.451 RESID 205 (S): N 115.484 115.484 114.663 0.821 RESID 205 (S): HA 4.766 4.766 4.661 0.105 RESID 205 (S): C 173.611 173.611 174.931 -1.320 RESID 205 (S): CA 54.729 54.729 56.573 -1.844 RESID 205 (S): CB 65.855 65.855 64.726 1.129 RESID 205 (S): H 7.231 7.231 8.106 -0.875 RESID 206 (S): N 119.263 119.263 119.556 -0.293 RESID 206 (S): HA 3.701 3.701 4.632 -0.931 RESID 206 (S): C 173.635 173.635 174.546 -0.911 RESID 206 (S): CA 63.846 63.846 58.348 5.498 RESID 206 (S): CB 63.764 63.764 63.663 0.101 RESID 206 (S): H 8.289 8.289 8.814 -0.525 RESID 207 (D): N 126.646 126.646 124.223 2.423 RESID 207 (D): HA 4.929 4.929 4.682 0.247 RESID 207 (D): C 174.614 174.614 175.454 -0.840 RESID 207 (D): CA 51.272 51.272 53.325 -2.053 RESID 207 (D): CB 41.288 41.288 42.666 -1.378 RESID 207 (D): H 8.541 8.541 7.967 0.574 RESID 208 (P): HA 3.787 3.787 3.158 0.629 RESID 208 (P): C 177.467 177.467 175.700 1.767 RESID 208 (P): CA 62.836 62.836 63.133 -0.297 RESID 208 (P): CB 31.597 31.597 31.869 -0.272 RESID 209 (N): N 116.020 116.020 113.557 2.463 RESID 209 (N): HA 4.641 4.641 4.636 0.005 RESID 209 (N): C 174.695 174.695 174.026 0.669 RESID 209 (N): CA 53.220 53.220 51.483 1.737 RESID 209 (N): CB 39.110 39.110 38.787 0.323 RESID 209 (N): H 8.350 8.350 7.498 0.852 RESID 210 (A): N 124.892 124.892 122.314 2.578 RESID 210 (A): HA 4.095 4.095 4.372 -0.277 RESID 210 (A): C 179.495 179.495 178.578 0.917 RESID 210 (A): CA 52.054 52.054 50.454 1.600 RESID 210 (A): CB 19.199 19.199 20.944 -1.745 RESID 210 (A): H 8.193 8.193 7.130 1.063 RESID 211 (V): N 130.402 130.402 123.181 7.221 RESID 211 (V): HA 4.263 4.263 3.850 0.413 RESID 211 (V): C 179.408 179.408 176.139 3.269 RESID 211 (V): CA 65.052 65.052 64.574 0.478 RESID 211 (V): CB 30.983 30.983 31.930 -0.948 RESID 211 (V): H 11.592 11.592 8.722 2.870 RESID 212 (M): N 113.285 113.285 112.673 0.612 RESID 212 (M): C 176.996 176.996 175.075 1.921 RESID 212 (M): CA 53.614 53.614 52.998 0.616 RESID 212 (M): CB 26.975 26.975 30.993 -4.018 RESID 212 (M): H 7.724 7.724 7.583 0.141 RESID 213 (Y): N 129.919 129.919 124.481 5.438 RESID 213 (Y): HA 5.696 5.696 4.473 1.223 RESID 213 (Y): C 178.411 178.411 174.966 3.445 RESID 213 (Y): CA 57.131 57.131 57.352 -0.222 RESID 213 (Y): CB 39.167 39.167 38.127 1.040 RESID 213 (Y): H 7.902 7.902 7.144 0.758 RESID 214 (P): HA 3.475 3.475 4.373 -0.898 RESID 214 (P): C 177.694 177.694 176.330 1.364 RESID 214 (P): CA 66.028 66.028 63.816 2.212 RESID 214 (P): CB 32.823 32.823 32.010 0.813 RESID 215 (T): N 104.450 104.450 114.195 -9.745 RESID 215 (T): HA 4.444 4.444 4.053 0.391 RESID 215 (T): C 173.429 173.429 173.532 -0.103 RESID 215 (T): CA 60.528 60.528 60.784 -0.256 RESID 215 (T): CB 69.614 69.614 66.131 3.483 RESID 215 (T): H 6.407 6.407 7.130 -0.723 RESID 216 (Y): N 124.618 124.618 124.060 0.558 RESID 216 (Y): HA 4.232 4.232 4.299 -0.067 RESID 216 (Y): C 175.669 175.669 176.148 -0.479 RESID 216 (Y): CA 58.587 58.587 59.916 -1.329 RESID 216 (Y): CB 40.891 40.891 39.005 1.886 RESID 216 (Y): H 8.331 8.331 7.602 0.729 RESID 217 (G): N 116.089 116.089 111.786 4.303 RESID 217 (G): C 173.560 173.560 174.076 -0.516 RESID 217 (G): CA 45.318 45.318 45.041 0.277 RESID 217 (G): H 7.695 7.695 8.633 -0.938 RESID 218 (N): N 120.167 120.167 117.428 2.739 RESID 218 (N): HA 4.666 4.666 4.801 -0.135 RESID 218 (N): C 175.343 175.343 176.266 -0.923 RESID 218 (N): CA 53.615 53.615 53.131 0.484 RESID 218 (N): CB 38.546 38.546 39.898 -1.352 RESID 218 (N): H 8.237 8.237 8.804 -0.567 RESID 219 (G): N 109.322 109.322 110.792 -1.470 RESID 219 (G): C 172.842 172.842 173.882 -1.040 RESID 219 (G): CA 44.718 44.718 45.110 -0.392 RESID 219 (G): H 8.027 8.027 7.899 0.128 RESID 220 (D): N 123.006 123.006 124.001 -0.995 RESID 220 (D): H 8.273 8.273 8.190 0.083 RESID 221 (P): C 177.138 177.138 176.862 0.276 RESID 221 (P): CA 57.063 57.063 62.486 -5.423 RESID 221 (P): CB 31.696 31.696 32.908 -1.212 RESID 222 (Q): N 116.718 116.718 118.937 -2.219 RESID 222 (Q): HA 4.336 4.336 4.242 0.094 RESID 222 (Q): C 176.321 176.321 176.365 -0.044 RESID 222 (Q): CA 57.143 57.143 57.850 -0.707 RESID 222 (Q): CB 29.497 29.497 29.222 0.275 RESID 222 (Q): H 8.240 8.240 8.632 -0.392 RESID 223 (N): N 118.368 118.368 114.389 3.979 RESID 223 (N): HA 4.916 4.916 4.785 0.131 RESID 223 (N): C 173.271 173.271 174.791 -1.520 RESID 223 (N): CA 52.596 52.596 53.217 -0.621 RESID 223 (N): CB 39.215 39.215 39.531 -0.316 RESID 223 (N): H 7.946 7.946 7.943 0.003 RESID 224 (F): N 118.429 118.429 121.461 -3.032 RESID 224 (F): HA 4.451 4.451 4.149 0.302 RESID 224 (F): C 172.897 172.897 173.223 -0.326 RESID 224 (F): CA 58.409 58.409 58.470 -0.061 RESID 224 (F): CB 39.701 39.701 39.400 0.301 RESID 224 (F): H 6.992 6.992 7.841 -0.849 RESID 225 (K): N 121.714 121.714 124.288 -2.574 RESID 225 (K): HA 4.430 4.430 3.808 0.622 RESID 225 (K): C 174.664 174.664 174.307 0.357 RESID 225 (K): CA 54.312 54.312 54.308 0.004 RESID 225 (K): CB 34.727 34.727 34.151 0.576 RESID 225 (K): H 7.709 7.709 7.696 0.013 RESID 226 (L): N 119.026 119.026 121.170 -2.144 RESID 226 (L): HA 4.140 4.140 3.893 0.247 RESID 226 (L): C 177.495 177.495 176.732 0.763 RESID 226 (L): CA 55.599 55.599 55.234 0.365 RESID 226 (L): CB 41.281 41.281 41.685 -0.404 RESID 226 (L): H 8.015 8.015 7.849 0.166 RESID 227 (S): N 120.320 120.320 115.935 4.385 RESID 227 (S): HA 4.600 4.600 4.361 0.239 RESID 227 (S): C 175.492 175.492 175.391 0.101 RESID 227 (S): CA 57.239 57.239 57.715 -0.476 RESID 227 (S): CB 66.278 66.278 64.699 1.579 RESID 227 (S): H 9.654 9.654 8.041 1.613 RESID 228 (Q): N 127.511 127.511 124.656 2.855 RESID 228 (Q): HA 4.694 4.694 3.958 0.736 RESID 228 (Q): H 8.248 8.248 8.829 -0.581 RESID 229 (D): N 124.358 124.358 118.658 5.700 RESID 229 (D): HA 4.374 4.374 4.314 0.060 RESID 229 (D): C 178.793 178.793 178.490 0.303 RESID 229 (D): CA 58.142 58.142 57.322 0.820 RESID 229 (D): CB 43.242 43.242 40.608 2.634 RESID 229 (D): H 8.138 8.138 8.415 -0.277 RESID 230 (D): N 119.694 119.694 120.003 -0.309 RESID 230 (D): HA 4.422 4.422 4.422 -0.000 RESID 230 (D): C 177.736 177.736 178.075 -0.339 RESID 230 (D): CA 57.922 57.922 57.056 0.866 RESID 230 (D): CB 43.236 43.236 40.931 2.305 RESID 230 (D): H 7.393 7.393 7.381 0.012 RESID 231 (I): N 120.364 120.364 119.960 0.404 RESID 231 (I): HA 3.665 3.665 3.890 -0.225 RESID 231 (I): C 177.631 177.631 178.271 -0.640 RESID 231 (I): CA 65.499 65.499 64.557 0.942 RESID 231 (I): CB 38.513 38.513 38.041 0.472 RESID 231 (I): H 8.115 8.115 7.904 0.211 RESID 232 (K): N 119.156 119.156 120.209 -1.053 RESID 232 (K): HA 4.114 4.114 4.153 -0.039 RESID 232 (K): C 180.574 180.574 179.134 1.440 RESID 232 (K): CA 59.560 59.560 59.275 0.285 RESID 232 (K): CB 31.797 31.797 31.863 -0.065 RESID 232 (K): H 8.607 8.607 8.298 0.309 RESID 233 (G): N 106.425 106.425 107.975 -1.550 RESID 233 (G): C 176.098 176.098 175.819 0.279 RESID 233 (G): CA 47.637 47.637 46.601 1.036 RESID 233 (G): H 8.075 8.075 7.765 0.310 RESID 234 (I): N 125.119 125.119 122.298 2.821 RESID 234 (I): C 178.231 178.231 177.296 0.935 RESID 234 (I): CA 61.593 61.593 63.370 -1.777 RESID 234 (I): CB 37.546 37.546 38.367 -0.820 RESID 234 (I): H 8.539 8.539 7.753 0.786 RESID 235 (Q): N 122.877 122.877 118.518 4.359 RESID 235 (Q): HA 4.357 4.357 4.023 0.334 RESID 235 (Q): C 180.105 180.105 178.189 1.916 RESID 235 (Q): CA 57.887 57.887 59.449 -1.562 RESID 235 (Q): CB 27.537 27.537 28.684 -1.147 RESID 235 (Q): H 8.296 8.296 8.214 0.082 RESID 236 (K): N 123.678 123.678 117.749 5.929 RESID 236 (K): HA 4.082 4.082 4.252 -0.170 RESID 236 (K): C 178.169 178.169 177.421 0.748 RESID 236 (K): CA 59.376 59.376 58.499 0.877 RESID 236 (K): CB 31.978 31.978 31.776 0.202 RESID 236 (K): H 8.024 8.024 7.547 0.477 RESID 237 (L): N 116.873 116.873 119.258 -2.385 RESID 237 (L): HA 3.987 3.987 4.366 -0.379 RESID 237 (L): C 177.893 177.893 177.849 0.044 RESID 237 (L): CA 57.439 57.439 56.295 1.144 RESID 237 (L): CB 43.613 43.613 42.910 0.703 RESID 237 (L): H 6.888 6.888 7.526 -0.638 RESID 238 (Y): N 112.237 112.237 117.455 -5.218 RESID 238 (Y): HA 4.651 4.651 4.600 0.051 RESID 238 (Y): C 176.082 176.082 176.003 0.079 RESID 238 (Y): CA 59.636 59.636 59.722 -0.086 RESID 238 (Y): CB 41.398 41.398 40.118 1.280 RESID 238 (Y): H 7.445 7.445 8.554 -1.109 RESID 239 (G): N 110.906 110.906 106.379 4.527 RESID 239 (G): C 171.269 171.269 172.510 -1.241 RESID 239 (G): CA 43.886 43.886 45.345 -1.459 RESID 239 (G): H 8.443 8.443 7.899 0.544 RESID 240 (K): N 114.281 114.281 122.602 -8.321 RESID 240 (K): HA 4.738 4.738 4.486 0.252 RESID 240 (K): C 177.527 177.527 175.801 1.726 RESID 240 (K): CA 54.958 54.958 56.382 -1.424 RESID 240 (K): CB 34.275 34.275 33.531 0.744 RESID 240 (K): H 7.873 7.873 8.417 -0.544 RESID 241 (R): N 123.758 123.758 120.682 3.076 RESID 241 (R): HA 3.997 3.997 4.558 -0.561 RESID 241 (R): C 176.026 176.026 176.228 -0.202 RESID 241 (R): CA 57.492 57.492 55.802 1.690 RESID 241 (R): CB 30.371 30.371 31.278 -0.907 RESID 241 (R): H 7.742 7.742 8.326 -0.584 RESID 246 (K): HA 4.340 4.340 4.146 0.194 RESID 246 (K): C 175.403 175.403 177.447 -2.044 RESID 246 (K): CA 56.509 56.509 57.776 -1.267 RESID 246 (K): CB 32.858 32.858 32.412 0.446 N HA C CA CB H RESID 3 (E): 1.111 -0.230 -2.085 -1.749 0.408 -0.112 RESID 4 (A): 2.352 0.310 -1.667 0.278 0.634 -0.124 RESID 5 (G): -0.036 ----- -0.420 1.266 ----- 0.149 RESID 6 (G): 0.887 ----- 0.442 0.397 ----- 0.585 RESID 7 (M): 0.189 0.330 -0.139 -0.811 -0.230 0.565 RESID 8 (S): 2.314 -0.075 -0.852 -0.624 1.447 0.382 RESID 9 (E): -0.414 0.165 0.207 -0.307 -0.541 -0.159 RESID 10 (L): 0.780 ----- 0.538 -1.034 -0.298 0.254 RESID 11 (Q): 1.179 -0.047 -0.508 0.314 -0.331 0.187 RESID 12 (W): 0.033 0.068 0.847 0.842 -0.539 0.242 RESID 13 (E): 3.409 ----- 0.466 0.452 -0.408 0.154 RESID 14 (Q): 1.236 0.220 1.075 -0.101 -0.531 -0.244 RESID 15 (A): 1.611 0.527 -0.108 -0.231 0.559 0.865 RESID 16 (Q): 0.954 -0.084 -0.396 1.616 0.126 1.092 RESID 17 (D): 0.040 0.088 -0.752 1.336 1.192 0.194 RESID 18 (Y): 3.192 0.006 0.623 1.007 1.439 -0.123 RESID 19 (L): -1.364 0.117 3.112 0.158 -1.374 0.793 RESID 20 (K): 7.617 -0.181 -0.058 0.952 0.162 1.261 RESID 21 (R): -0.887 -0.293 1.780 1.065 0.614 0.321 RESID 22 (F): -5.288 0.697 -1.611 -3.382 -0.030 0.348 RESID 23 (Y): -0.179 ----- -2.959 -2.265 -0.143 0.274 RESID 24 (L): 2.040 -0.447 1.960 2.002 -8.771 -0.620 RESID 25 (Y): -1.202 -0.317 -0.756 0.724 0.749 -0.679 RESID 26 (D): 1.887 -0.512 -1.379 -0.746 -1.170 -0.143 RESID 27 (S): ----- ----- -0.594 -0.411 -0.003 ----- RESID 28 (E): -0.254 0.074 -0.351 -0.944 0.082 -0.135 RESID 29 (T): 1.066 0.039 0.468 -0.964 0.250 -0.150 RESID 30 (K): ----- 0.236 ----- ----- ----- 0.923 RESID 31 (N): ----- -0.327 ----- ----- -2.384 ----- RESID 32 (A): 2.070 0.135 -0.584 -1.167 -0.271 -0.277 RESID 33 (N): 0.796 0.105 -1.406 -1.799 0.248 0.075 RESID 34 (S): 1.272 0.143 -0.675 -0.410 0.766 0.142 RESID 35 (L): 1.810 -0.387 0.141 -0.029 -0.914 0.071 RESID 36 (E): 0.653 -0.065 -0.399 0.495 0.664 0.345 RESID 37 (A): -2.085 0.079 1.819 0.444 -0.219 0.112 RESID 38 (K): 1.136 0.331 -0.861 -0.938 -0.229 0.178 RESID 39 (L): 0.830 0.036 -0.030 -0.036 -0.726 0.380 RESID 40 (K): -0.446 0.749 0.735 0.597 -0.407 0.498 RESID 41 (E): 2.752 0.008 -0.024 0.710 0.830 0.175 RESID 42 (M): 3.254 -0.251 -0.296 1.460 -1.972 0.007 RESID 43 (Q): 1.491 -0.224 -1.357 1.332 -1.176 1.032 RESID 44 (K): -0.329 -0.185 0.789 1.272 0.207 0.956 RESID 45 (F): 3.266 -0.471 -0.052 1.635 0.205 0.576 RESID 46 (F): -3.804 0.139 -1.473 1.174 -0.761 -0.318 RESID 47 (G): 3.877 ----- 0.735 1.609 ----- -0.434 RESID 48 (L): 2.585 0.284 -1.794 -1.481 0.532 1.163 RESID 49 (P): ----- -0.147 0.065 -0.215 -0.753 ----- RESID 50 (I): 9.501 0.048 0.774 -0.972 -1.123 0.595 RESID 51 (T): -2.339 0.150 1.111 -0.144 1.603 -0.131 RESID 52 (G): 2.277 ----- -3.040 0.994 ----- 0.808 RESID 53 (M): -2.613 -0.678 0.579 -1.251 -0.834 0.480 RESID 54 (L): 3.593 -0.808 -0.062 -0.205 -2.487 -0.409 RESID 55 (N): -4.873 -0.168 1.255 -2.904 1.190 -2.212 RESID 56 (S): 6.120 -0.036 0.326 -1.108 -0.143 0.240 RESID 57 (R): 0.618 -0.046 0.163 -0.681 -0.710 -0.603 RESID 58 (V): 0.034 -0.335 -0.140 0.274 0.818 -0.341 RESID 59 (I): 0.203 -0.382 -1.172 0.185 0.122 -0.601 RESID 60 (E): -0.663 -0.264 0.586 -0.559 -0.204 -0.146 RESID 61 (I): 0.442 -0.477 1.971 0.698 -1.617 -0.090 RESID 62 (M): 3.864 -0.823 -2.449 0.697 -1.538 0.551 RESID 63 (Q): -0.973 0.058 0.368 -0.972 0.368 -0.245 RESID 64 (K): -0.046 0.045 0.120 1.328 -1.006 0.188 RESID 65 (P): ----- -2.076 -0.114 -0.336 -0.658 ----- RESID 66 (R): -7.547 -0.475 -0.680 -1.641 3.850 -0.564 RESID 67 (C): 3.771 -0.280 0.091 1.412 -1.579 -0.372 RESID 68 (G): 3.373 ----- -0.468 1.513 ----- 0.555 RESID 69 (V): 6.832 -0.159 -0.432 3.785 0.662 2.004 RESID 70 (P): ----- 0.529 -1.288 0.927 -0.788 ----- RESID 71 (D): 0.586 -0.553 -0.314 1.552 -1.178 -0.583 RESID 72 (V): -2.179 -0.295 0.097 -1.565 -0.709 -1.275 RESID 73 (A): -3.033 -0.570 0.912 0.326 -1.168 -0.252 RESID 74 (E): 1.753 -0.336 1.192 -0.201 -1.674 -0.138 RESID 75 (Y): 1.225 0.302 0.589 -0.774 -0.244 -0.370 RESID 76 (S): 1.637 -0.382 -0.887 -0.269 1.142 -0.588 RESID 77 (L): 4.513 0.760 0.599 -1.072 1.734 -0.088 RESID 78 (F): 5.473 0.626 0.170 -1.703 2.812 -0.202 RESID 79 (P): ----- 0.071 0.240 1.410 -0.749 ----- RESID 80 (N): -1.161 -0.159 -0.829 0.178 0.420 -0.242 RESID 81 (S): ----- 0.173 ----- -1.344 -0.902 ----- RESID 82 (P): ----- 0.051 -2.025 -1.024 -1.086 ----- RESID 83 (K): -3.333 -0.541 -0.673 -0.341 -0.066 -0.241 RESID 84 (W): -0.386 -0.568 0.789 0.290 1.917 -0.390 RESID 85 (T): 0.177 0.111 -0.064 0.755 -0.592 0.744 RESID 86 (S): -0.736 0.354 -1.510 -1.408 0.488 -0.111 RESID 87 (K): 0.246 -0.135 ----- 0.656 -0.179 -0.169 RESID 88 (V): -0.237 -0.134 1.206 -1.611 -2.342 -0.615 RESID 89 (V): 6.124 -0.238 0.807 0.573 -0.506 0.192 RESID 90 (T): 1.212 0.275 1.128 -0.544 0.210 0.779 RESID 91 (Y): -0.725 0.039 -1.829 0.309 0.826 0.511 RESID 92 (R): 0.170 -0.014 -0.860 0.224 0.025 -0.549 RESID 93 (I): 1.673 0.339 -0.924 -1.189 -1.095 0.125 RESID 94 (V): -1.964 -0.071 -0.427 -0.902 0.493 0.757 RESID 95 (S): 1.321 0.048 -2.048 -0.297 0.460 -0.112 RESID 96 (Y): -2.691 -0.539 0.287 2.668 1.019 0.325 RESID 97 (T): ----- ----- ----- -2.941 -2.054 ----- RESID 98 (R): 4.039 0.128 1.659 -0.999 -0.157 0.377 RESID 99 (D): 2.752 -0.276 0.404 1.563 0.646 0.573 RESID 100 (L): -2.729 0.286 -0.769 -0.911 2.165 -0.310 RESID 102 (H): ----- 0.070 0.331 -0.797 -1.734 ----- RESID 103 (I): -3.285 0.333 0.101 -0.261 0.151 0.106 RESID 104 (T): 2.613 0.050 -0.840 -0.580 -0.374 -0.706 RESID 105 (V): 1.977 0.231 0.061 1.097 0.227 -0.641 RESID 106 (D): -0.160 -0.116 1.617 0.902 -0.539 0.538 RESID 107 (R): 2.441 0.060 0.967 0.597 0.430 0.363 RESID 108 (L): 0.346 0.134 -0.012 0.324 -0.182 0.902 RESID 109 (V): 4.064 -0.259 -0.654 1.143 -0.034 0.977 RESID 110 (S): -3.488 0.141 -0.162 -0.227 -0.190 -0.282 RESID 111 (K): 0.274 -0.058 -0.295 0.491 -0.078 0.154 RESID 112 (A): 2.781 -0.309 0.431 0.970 0.675 0.702 RESID 113 (L): -4.166 -0.421 1.176 -0.189 -1.435 -0.593 RESID 114 (N): -1.197 -0.038 -0.232 -0.292 0.325 -0.167 RESID 115 (M): 2.380 0.045 -0.247 0.310 -0.747 0.256 RESID 116 (W): -1.196 0.241 -0.275 0.682 1.547 -0.730 RESID 117 (G): -1.779 ----- -0.865 0.966 ----- 1.546 RESID 118 (K): -1.627 0.114 0.220 0.392 -0.308 -0.082 RESID 119 (E): -3.107 0.438 2.445 -0.697 1.142 0.290 RESID 120 (I): -2.369 0.748 -0.266 1.049 1.530 0.230 RESID 121 (P): ----- 0.145 -1.354 -0.913 -0.868 ----- RESID 122 (L): 2.690 -0.133 -3.046 -0.086 2.317 -0.684 RESID 123 (H): 4.721 -0.066 -0.788 -0.559 0.323 -0.673 RESID 124 (F): -3.903 0.342 0.018 0.805 0.458 -0.369 RESID 125 (R): 0.721 -0.120 -2.504 -0.635 -0.419 -0.558 RESID 126 (K): 6.134 -0.793 0.445 0.350 -0.623 -0.133 RESID 127 (V): 4.777 0.340 0.526 -1.629 2.338 0.489 RESID 128 (V): -3.522 0.296 -0.143 0.448 0.686 0.322 RESID 129 (W): -1.199 -0.135 -1.939 -1.012 2.404 0.154 RESID 130 (G): -3.149 ----- -0.762 0.244 ----- -0.253 RESID 131 (T): 2.468 -0.317 -0.776 1.935 -0.680 0.004 RESID 132 (A): 5.834 -0.095 -1.386 -1.323 1.440 -0.382 RESID 133 (D): 3.675 -0.154 0.528 1.889 -0.958 0.178 RESID 134 (I): 4.777 -0.228 -0.751 2.087 1.586 0.415 RESID 135 (M): 0.524 -0.253 0.492 1.272 -1.487 -0.858 RESID 136 (I): 1.067 0.691 -0.679 1.136 4.254 0.405 RESID 137 (G): -2.484 ----- -0.880 1.284 ----- 0.566 RESID 138 (F): 0.200 0.576 -0.278 -1.629 -1.008 -0.572 RESID 139 (A): 0.513 0.158 -0.364 -1.391 2.028 0.563 RESID 140 (R): -1.596 0.277 -2.240 -0.962 1.118 0.027 RESID 141 (G): 0.266 ----- 0.689 -0.930 ----- -0.369 RESID 142 (A): 0.074 -0.097 -0.574 1.321 -0.240 0.466 RESID 143 (H): 3.920 0.723 -1.992 -1.067 -2.231 0.883 RESID 144 (G): 4.875 ----- 0.832 1.545 ----- -2.464 RESID 145 (D): -1.131 0.051 1.201 -1.009 -0.118 -0.522 RESID 146 (S): 10.485 -0.127 -1.581 0.027 -0.688 -0.047 RESID 147 (Y): 2.630 0.639 -3.010 -4.736 0.063 -1.050 RESID 148 (P): ----- 0.465 2.189 1.172 -1.233 ----- RESID 149 (F): 1.910 ----- 1.020 -1.439 0.074 0.200 RESID 150 (D): -2.573 0.578 0.926 -0.939 1.954 -0.215 RESID 151 (G): 1.232 ----- -1.573 -0.215 ----- 0.962 RESID 152 (P): ----- -0.149 1.532 0.530 -0.657 ----- RESID 153 (G): 5.844 ----- 0.912 -0.838 ----- 3.327 RESID 154 (N): -2.487 -0.292 -0.049 1.900 -1.713 0.675 RESID 155 (T): 6.511 1.419 3.466 -1.308 2.555 0.900 RESID 156 (L): 0.717 0.331 -0.284 -0.902 1.775 0.188 RESID 157 (A): 0.114 0.594 0.700 -0.408 1.649 -0.184 RESID 158 (H): -6.217 -0.063 -2.181 2.146 -1.404 0.986 RESID 159 (A): -7.657 0.578 -1.496 0.839 2.453 -1.958 RESID 160 (F): -0.328 -0.251 -0.448 1.586 0.004 -0.010 RESID 161 (A): 0.518 -0.250 -0.462 1.459 -2.617 -0.324 RESID 162 (P): ----- -1.523 -2.432 1.070 0.828 ----- RESID 163 (G): -3.245 ----- -1.406 0.098 ----- -1.824 RESID 165 (G): -11.213 ----- 3.657 -0.224 ----- 1.536 RESID 166 (L): ----- -0.071 -1.273 0.787 -0.803 ----- RESID 167 (G): -0.489 ----- 0.005 1.303 ----- 0.220 RESID 168 (G): 9.393 ----- -2.262 1.490 ----- -0.254 RESID 169 (D): 1.253 ----- 0.220 2.138 -2.175 0.952 RESID 170 (A): -2.254 0.430 -0.529 0.452 1.141 -0.067 RESID 171 (H): -0.774 0.766 -0.570 -2.546 1.707 0.888 RESID 172 (F): 0.413 0.217 0.163 0.576 1.369 0.544 RESID 173 (D): 1.069 -1.035 0.774 1.098 -0.540 -0.622 RESID 174 (E): 5.398 ----- -0.762 -2.027 0.424 1.113 RESID 175 (D): -0.534 0.020 -0.070 0.429 -1.053 0.025 RESID 176 (E): -3.032 ----- -1.063 -2.292 -4.433 -1.234 RESID 177 (R): 2.468 0.187 -0.093 -1.482 -1.755 -0.794 RESID 178 (W): 4.455 -0.381 -0.156 0.750 -0.856 0.120 RESID 179 (T): -0.982 0.382 0.673 -2.345 1.584 0.294 RESID 180 (D): -2.835 -0.362 -1.950 -2.526 -0.223 -0.342 RESID 181 (G): 2.394 ----- -1.286 0.898 ----- -0.025 RESID 182 (S): 0.853 0.045 -0.194 0.337 0.172 0.572 RESID 183 (S): 2.390 0.076 -0.882 0.753 2.697 -0.028 RESID 184 (L): 2.554 -0.144 -1.093 -0.208 -0.664 0.143 RESID 185 (G): 1.901 ----- -0.866 0.012 ----- 0.484 RESID 186 (I): 0.768 -0.071 -0.399 -0.698 0.225 0.815 RESID 187 (N): 0.596 -0.439 -0.918 1.377 0.319 0.418 RESID 188 (F): 2.789 0.195 -2.061 -0.671 -0.002 0.887 RESID 189 (L): 0.757 -0.361 0.874 0.389 -1.347 0.587 RESID 190 (Y): ----- 0.022 -0.462 2.018 3.354 ----- RESID 191 (A): -1.333 0.030 1.086 0.581 0.652 -0.929 RESID 192 (A): -0.213 0.018 -1.104 -0.357 -1.948 0.759 RESID 193 (T): 1.178 -0.315 ----- 0.765 -1.518 0.387 RESID 194 (H): -1.518 -0.163 -0.924 1.830 -2.261 0.118 RESID 195 (A): -1.241 0.218 ----- 0.975 0.214 0.210 RESID 196 (L): -3.181 0.181 -1.329 -1.300 -1.320 -0.063 RESID 197 (G): 3.033 ----- 3.078 1.091 ----- -0.580 RESID 198 (H): 2.330 0.403 1.681 0.644 -1.841 -0.256 RESID 199 (S): 3.217 -0.172 -1.426 -2.283 0.888 0.103 RESID 200 (L): -3.028 ----- 0.296 0.394 1.738 0.338 RESID 201 (G): 1.730 ----- -0.637 -1.307 ----- 0.436 RESID 202 (M): -1.763 0.133 1.352 -1.013 -1.149 1.061 RESID 203 (G): -1.729 ----- 0.150 -0.288 ----- 0.125 RESID 204 (H): -3.192 1.080 -0.027 -2.300 -0.581 -0.451 RESID 205 (S): 0.821 0.105 -1.320 -1.844 1.129 -0.875 RESID 206 (S): -0.293 -0.931 -0.911 5.498 0.101 -0.525 RESID 207 (D): 2.423 0.247 -0.840 -2.053 -1.378 0.574 RESID 208 (P): ----- 0.629 1.767 -0.297 -0.272 ----- RESID 209 (N): 2.463 0.005 0.669 1.737 0.323 0.852 RESID 210 (A): 2.578 -0.277 0.917 1.600 -1.745 1.063 RESID 211 (V): 7.221 0.413 3.269 0.478 -0.948 2.870 RESID 212 (M): 0.612 ----- 1.921 0.616 -4.018 0.141 RESID 213 (Y): 5.438 1.223 3.445 -0.222 1.040 0.758 RESID 214 (P): ----- -0.898 1.364 2.212 0.813 ----- RESID 215 (T): -9.745 0.391 -0.103 -0.256 3.483 -0.723 RESID 216 (Y): 0.558 -0.067 -0.479 -1.329 1.886 0.729 RESID 217 (G): 4.303 ----- -0.516 0.277 ----- -0.938 RESID 218 (N): 2.739 -0.135 -0.923 0.484 -1.352 -0.567 RESID 219 (G): -1.470 ----- -1.040 -0.392 ----- 0.128 RESID 220 (D): -0.995 ----- ----- ----- ----- 0.083 RESID 221 (P): ----- ----- 0.276 -5.423 -1.212 ----- RESID 222 (Q): -2.219 0.094 -0.044 -0.707 0.275 -0.392 RESID 223 (N): 3.979 0.131 -1.520 -0.621 -0.316 0.003 RESID 224 (F): -3.032 0.302 -0.326 -0.061 0.301 -0.849 RESID 225 (K): -2.574 0.622 0.357 0.004 0.576 0.013 RESID 226 (L): -2.144 0.247 0.763 0.365 -0.404 0.166 RESID 227 (S): 4.385 0.239 0.101 -0.476 1.579 1.613 RESID 228 (Q): 2.855 0.736 ----- ----- ----- -0.581 RESID 229 (D): 5.700 0.060 0.303 0.820 2.634 -0.277 RESID 230 (D): -0.309 -0.000 -0.339 0.866 2.305 0.012 RESID 231 (I): 0.404 -0.225 -0.640 0.942 0.472 0.211 RESID 232 (K): -1.053 -0.039 1.440 0.285 -0.065 0.309 RESID 233 (G): -1.550 ----- 0.279 1.036 ----- 0.310 RESID 234 (I): 2.821 ----- 0.935 -1.777 -0.820 0.786 RESID 235 (Q): 4.359 0.334 1.916 -1.562 -1.147 0.082 RESID 236 (K): 5.929 -0.170 0.748 0.877 0.202 0.477 RESID 237 (L): -2.385 -0.379 0.044 1.144 0.703 -0.638 RESID 238 (Y): -5.218 0.051 0.079 -0.086 1.280 -1.109 RESID 239 (G): 4.527 ----- -1.241 -1.459 ----- 0.544 RESID 240 (K): -8.321 0.252 1.726 -1.424 0.744 -0.544 RESID 241 (R): 3.076 -0.561 -0.202 1.690 -0.907 -0.584 RESID 246 (K): ----- 0.194 -2.044 -1.267 0.446 ----- DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 217 Average Difference: -0.675 +/- 3.218 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 249 Average Difference: -0.020 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 230 Average Difference: 0.128 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 235 Average Difference: 0.007 +/- 1.328 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 211 Average Difference: 0.022 +/- 1.453 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 218 Average Difference: -0.093 +/- 0.702 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.600 -0.293 RESID 2 (Q): C 176.492 176.492 175.944 0.548 RESID 2 (Q): CA 56.749 56.749 56.202 0.547 RESID 2 (Q): CB 28.654 28.654 29.390 -0.736 RESID 3 (E): N 121.668 121.668 121.645 0.023 RESID 3 (E): HA 3.789 3.789 4.398 -0.609 RESID 3 (E): C 176.278 176.278 177.588 -1.310 RESID 3 (E): CA 57.059 57.059 57.184 -0.126 RESID 3 (E): CB 29.691 29.691 29.870 -0.179 RESID 3 (E): H 8.331 8.331 8.603 -0.272 RESID 4 (A): N 124.493 124.493 123.364 1.129 RESID 4 (A): HA 4.510 4.510 4.095 0.415 RESID 4 (A): C 178.428 178.428 179.342 -0.914 RESID 4 (A): CA 54.677 54.677 54.841 -0.164 RESID 4 (A): CB 18.709 18.709 18.212 0.497 RESID 4 (A): H 8.131 8.131 8.596 -0.465 RESID 5 (G): N 108.204 108.204 107.482 0.722 RESID 5 (G): C 174.858 174.858 175.506 -0.648 RESID 5 (G): CA 47.661 47.661 45.911 1.750 RESID 5 (G): H 8.279 8.279 8.545 -0.266 RESID 6 (G): N 108.820 108.820 108.299 0.521 RESID 6 (G): C 174.189 174.189 173.856 0.333 RESID 6 (G): CA 44.413 44.413 44.491 -0.078 RESID 6 (G): H 8.246 8.246 7.865 0.381 RESID 7 (M): N 119.938 119.938 120.432 -0.494 RESID 7 (M): HA 4.659 4.659 4.629 0.030 RESID 7 (M): C 176.191 176.191 175.977 0.214 RESID 7 (M): CA 54.799 54.799 54.957 -0.158 RESID 7 (M): CB 33.046 33.046 34.608 -1.562 RESID 7 (M): H 8.005 8.005 7.858 0.147 RESID 8 (S): N 118.919 118.919 116.263 2.656 RESID 8 (S): HA 4.239 4.239 4.617 -0.378 RESID 8 (S): C 174.949 174.949 175.655 -0.706 RESID 8 (S): CA 58.160 58.160 57.679 0.481 RESID 8 (S): CB 65.440 65.440 64.706 0.734 RESID 8 (S): H 8.731 8.731 8.288 0.443 RESID 9 (E): N 122.442 122.442 120.809 1.633 RESID 9 (E): HA 4.321 4.321 4.172 0.149 RESID 9 (E): C 178.604 178.604 178.777 -0.173 RESID 9 (E): CA 59.467 59.467 59.351 0.116 RESID 9 (E): CB 29.176 29.176 29.496 -0.320 RESID 9 (E): H 8.901 8.901 8.921 -0.020 RESID 10 (L): N 120.568 120.568 120.070 0.498 RESID 10 (L): C 179.307 179.307 179.065 0.242 RESID 10 (L): CA 57.480 57.480 58.275 -0.795 RESID 10 (L): CB 41.575 41.575 42.099 -0.524 RESID 10 (L): H 8.020 8.020 7.761 0.259 RESID 11 (Q): N 119.930 119.930 118.132 1.798 RESID 11 (Q): HA 4.134 4.134 3.982 0.152 RESID 11 (Q): C 178.330 178.330 178.416 -0.086 RESID 11 (Q): CA 58.818 58.818 59.027 -0.209 RESID 11 (Q): CB 27.864 27.864 28.605 -0.740 RESID 11 (Q): H 7.811 7.811 7.597 0.214 RESID 12 (W): N 121.031 121.031 120.841 0.190 RESID 12 (W): HA 4.414 4.414 4.302 0.112 RESID 12 (W): C 178.874 178.874 177.443 1.431 RESID 12 (W): CA 60.507 60.507 60.034 0.473 RESID 12 (W): CB 29.387 29.387 29.774 -0.387 RESID 12 (W): H 8.205 8.205 7.754 0.451 RESID 13 (E): N 121.877 121.877 119.223 2.654 RESID 13 (E): C 179.425 179.425 179.027 0.398 RESID 13 (E): CA 60.037 60.037 60.347 -0.310 RESID 13 (E): CB 28.922 28.922 29.262 -0.339 RESID 13 (E): H 8.434 8.434 8.378 0.056 RESID 14 (Q): N 120.449 120.449 118.185 2.264 RESID 14 (Q): HA 4.238 4.238 4.012 0.226 RESID 14 (Q): C 179.210 179.210 177.916 1.294 RESID 14 (Q): CA 58.882 58.882 58.493 0.389 RESID 14 (Q): CB 27.750 27.750 28.209 -0.459 RESID 14 (Q): H 8.124 8.124 7.691 0.433 RESID 15 (A): N 123.114 123.114 120.683 2.431 RESID 15 (A): HA 4.390 4.390 3.647 0.743 RESID 15 (A): C 179.352 179.352 179.270 0.082 RESID 15 (A): CA 54.965 54.965 54.825 0.140 RESID 15 (A): CB 18.663 18.663 17.778 0.885 RESID 15 (A): H 8.344 8.344 7.177 1.167 RESID 16 (Q): N 117.718 117.718 117.269 0.449 RESID 16 (Q): HA 3.782 3.782 3.935 -0.153 RESID 16 (Q): C 177.719 177.719 178.058 -0.339 RESID 16 (Q): CA 60.281 60.281 58.882 1.399 RESID 16 (Q): CB 28.536 28.536 28.494 0.042 RESID 16 (Q): H 8.500 8.500 7.514 0.986 RESID 17 (D): N 120.040 120.040 120.164 -0.124 RESID 17 (D): HA 4.536 4.536 4.427 0.109 RESID 17 (D): C 177.630 177.630 178.612 -0.982 RESID 17 (D): CA 57.805 57.805 57.250 0.555 RESID 17 (D): CB 41.864 41.864 40.877 0.987 RESID 17 (D): H 7.871 7.871 7.804 0.067 RESID 18 (Y): N 122.465 122.465 118.920 3.545 RESID 18 (Y): HA 4.190 4.190 4.148 0.042 RESID 18 (Y): C 178.439 178.439 177.963 0.476 RESID 18 (Y): CA 61.846 61.846 59.966 1.880 RESID 18 (Y): CB 39.940 39.940 38.017 1.923 RESID 18 (Y): H 8.244 8.244 8.658 -0.414 RESID 19 (L): N 117.635 117.635 117.960 -0.325 RESID 19 (L): HA 4.132 4.132 4.243 -0.111 RESID 19 (L): C 180.940 180.940 178.066 2.874 RESID 19 (L): CA 57.505 57.505 57.178 0.327 RESID 19 (L): CB 40.598 40.598 41.941 -1.343 RESID 19 (L): H 8.713 8.713 7.414 1.299 RESID 20 (K): N 124.594 124.594 119.038 5.556 RESID 20 (K): HA 4.084 4.084 4.096 -0.012 RESID 20 (K): C 178.387 178.387 178.351 0.036 RESID 20 (K): CA 59.805 59.805 58.859 0.946 RESID 20 (K): CB 32.456 32.456 32.547 -0.091 RESID 20 (K): H 8.815 8.815 7.408 1.407 RESID 21 (R): N 117.535 117.535 116.339 1.196 RESID 21 (R): HA 3.719 3.719 4.151 -0.432 RESID 21 (R): C 178.498 178.498 178.340 0.158 RESID 21 (R): CA 59.244 59.244 58.423 0.821 RESID 21 (R): CB 29.441 29.441 29.216 0.225 RESID 21 (R): H 7.810 7.810 7.502 0.308 RESID 22 (F): N 112.113 112.113 119.562 -7.449 RESID 22 (F): HA 4.911 4.911 4.438 0.473 RESID 22 (F): C 174.875 174.875 174.845 0.030 RESID 22 (F): CA 57.475 57.475 59.172 -1.697 RESID 22 (F): CB 39.169 39.169 39.755 -0.586 RESID 22 (F): H 8.010 8.010 7.755 0.255 RESID 23 (Y): N 116.187 116.187 116.722 -0.535 RESID 23 (Y): C 173.455 173.455 176.546 -3.091 RESID 23 (Y): CA 58.427 58.427 59.129 -0.702 RESID 23 (Y): CB 39.529 39.529 40.986 -1.457 RESID 23 (Y): H 7.680 7.680 7.592 0.088 RESID 24 (L): N 115.570 115.570 114.114 1.456 RESID 24 (L): HA 4.150 4.150 4.504 -0.354 RESID 24 (L): C 176.661 176.661 174.789 1.872 RESID 24 (L): CA 56.152 56.152 55.971 0.181 RESID 24 (L): CB 36.863 36.863 45.120 -8.257 RESID 24 (L): H 7.238 7.238 7.887 -0.649 RESID 25 (Y): N 119.901 119.901 119.358 0.543 RESID 25 (Y): HA 4.359 4.359 4.736 -0.377 RESID 25 (Y): C 173.784 173.784 173.777 0.007 RESID 25 (Y): CA 58.247 58.247 57.256 0.991 RESID 25 (Y): CB 39.079 39.079 39.857 -0.778 RESID 25 (Y): H 7.845 7.845 8.013 -0.168 RESID 26 (D): N 129.338 129.338 127.165 2.173 RESID 26 (D): HA 4.451 4.451 5.006 -0.555 RESID 26 (D): C 175.282 175.282 176.778 -1.496 RESID 26 (D): CA 52.433 52.433 53.550 -1.117 RESID 26 (D): CB 41.249 41.249 40.845 0.404 RESID 26 (D): H 8.108 8.108 8.487 -0.379 RESID 27 (S): C 175.204 175.204 175.838 -0.634 RESID 27 (S): CA 59.424 59.424 60.250 -0.826 RESID 27 (S): CB 63.535 63.535 63.876 -0.341 RESID 28 (E): N 122.058 122.058 122.060 -0.002 RESID 28 (E): HA 4.325 4.325 4.209 0.116 RESID 28 (E): C 177.073 177.073 177.072 0.001 RESID 28 (E): CA 57.212 57.212 58.331 -1.119 RESID 28 (E): CB 29.570 29.570 29.085 0.485 RESID 28 (E): H 8.255 8.255 8.678 -0.423 RESID 29 (T): N 114.161 114.161 113.434 0.727 RESID 29 (T): HA 4.260 4.260 4.202 0.058 RESID 29 (T): C 174.591 174.591 173.913 0.678 RESID 29 (T): CA 61.976 61.976 63.297 -1.321 RESID 29 (T): CB 69.385 69.385 69.020 0.365 RESID 29 (T): H 7.498 7.498 7.624 -0.126 RESID 30 (K): HA 4.218 4.218 4.042 0.176 RESID 30 (K): H 8.218 8.218 7.483 0.735 RESID 31 (N): HA 4.424 4.424 4.716 -0.292 RESID 31 (N): CB 39.133 39.133 41.039 -1.906 RESID 32 (A): N 126.484 126.484 125.724 0.760 RESID 32 (A): HA 4.296 4.296 4.169 0.127 RESID 32 (A): C 178.012 178.012 178.690 -0.678 RESID 32 (A): CA 53.760 53.760 54.841 -1.081 RESID 32 (A): CB 18.770 18.770 19.028 -0.258 RESID 32 (A): H 8.411 8.411 8.722 -0.311 RESID 33 (N): N 116.885 116.885 116.067 0.818 RESID 33 (N): HA 4.698 4.698 4.608 0.090 RESID 33 (N): C 176.240 176.240 177.237 -0.997 RESID 33 (N): CA 54.187 54.187 55.502 -1.315 RESID 33 (N): CB 38.585 38.585 38.229 0.356 RESID 33 (N): H 8.309 8.309 8.395 -0.086 RESID 34 (S): N 116.836 116.836 115.830 1.006 RESID 34 (S): HA 4.544 4.544 4.332 0.212 RESID 34 (S): C 175.253 175.253 176.316 -1.063 RESID 34 (S): CA 59.583 59.583 60.610 -1.027 RESID 34 (S): CB 63.919 63.919 62.838 1.081 RESID 34 (S): H 8.115 8.115 8.214 -0.099 RESID 35 (L): N 125.355 125.355 123.018 2.337 RESID 35 (L): HA 3.576 3.576 4.105 -0.529 RESID 35 (L): C 177.973 177.973 177.947 0.026 RESID 35 (L): CA 58.497 58.497 58.308 0.189 RESID 35 (L): CB 40.692 40.692 42.020 -1.328 RESID 35 (L): H 8.312 8.312 8.371 -0.059 RESID 36 (E): N 119.201 119.201 118.564 0.637 RESID 36 (E): HA 3.914 3.914 3.960 -0.046 RESID 36 (E): C 178.141 178.141 178.713 -0.572 RESID 36 (E): CA 59.659 59.659 59.432 0.227 RESID 36 (E): CB 29.313 29.313 29.009 0.304 RESID 36 (E): H 8.225 8.225 7.902 0.323 RESID 37 (A): N 120.746 120.746 122.438 -1.692 RESID 37 (A): HA 4.079 4.079 4.054 0.025 RESID 37 (A): C 181.485 181.485 179.738 1.747 RESID 37 (A): CA 55.459 55.459 55.136 0.323 RESID 37 (A): CB 18.167 18.167 18.162 0.005 RESID 37 (A): H 7.917 7.917 7.678 0.239 RESID 38 (K): N 119.326 119.326 118.953 0.373 RESID 38 (K): HA 4.331 4.331 4.097 0.234 RESID 38 (K): C 177.946 177.946 178.855 -0.909 RESID 38 (K): CA 57.704 57.704 58.768 -1.064 RESID 38 (K): CB 31.800 31.800 32.638 -0.838 RESID 38 (K): H 8.216 8.216 7.990 0.226 RESID 39 (L): N 122.736 122.736 120.619 2.117 RESID 39 (L): HA 3.941 3.941 3.943 -0.002 RESID 39 (L): C 178.819 178.819 178.702 0.117 RESID 39 (L): CA 58.081 58.081 57.927 0.154 RESID 39 (L): CB 40.628 40.628 41.501 -0.873 RESID 39 (L): H 8.666 8.666 8.360 0.306 RESID 40 (K): N 118.411 118.411 118.950 -0.539 RESID 40 (K): HA 4.638 4.638 3.884 0.754 RESID 40 (K): C 179.329 179.329 178.269 1.060 RESID 40 (K): CA 60.133 60.133 60.313 -0.180 RESID 40 (K): CB 31.785 31.785 32.307 -0.522 RESID 40 (K): H 8.227 8.227 7.963 0.264 RESID 41 (E): N 121.329 121.329 117.989 3.340 RESID 41 (E): HA 4.093 4.093 4.140 -0.047 RESID 41 (E): C 178.989 178.989 179.007 -0.018 RESID 41 (E): CA 59.760 59.760 59.278 0.482 RESID 41 (E): CB 29.836 29.836 28.943 0.893 RESID 41 (E): H 7.718 7.718 7.803 -0.085 RESID 42 (M): N 123.817 123.817 120.190 3.627 RESID 42 (M): HA 4.107 4.107 4.463 -0.356 RESID 42 (M): C 177.719 177.719 178.405 -0.686 RESID 42 (M): CA 59.912 59.912 58.713 1.199 RESID 42 (M): CB 30.506 30.506 32.426 -1.920 RESID 42 (M): H 7.657 7.657 7.355 0.302 RESID 43 (Q): N 119.998 119.998 119.028 0.970 RESID 43 (Q): HA 3.805 3.805 3.927 -0.122 RESID 43 (Q): C 177.604 177.604 178.923 -1.319 RESID 43 (Q): CA 59.965 59.965 59.525 0.440 RESID 43 (Q): CB 26.555 26.555 28.194 -1.639 RESID 43 (Q): H 8.910 8.910 8.021 0.889 RESID 44 (K): N 119.165 119.165 118.916 0.249 RESID 44 (K): HA 4.055 4.055 4.247 -0.192 RESID 44 (K): C 179.991 179.991 178.957 1.034 RESID 44 (K): CA 59.561 59.561 57.747 1.814 RESID 44 (K): CB 32.298 32.298 32.146 0.152 RESID 44 (K): H 8.507 8.507 7.855 0.652 RESID 45 (F): N 123.602 123.602 120.046 3.556 RESID 45 (F): HA 3.901 3.901 4.434 -0.533 RESID 45 (F): C 177.606 177.606 176.655 0.951 RESID 45 (F): CA 63.034 63.034 60.712 2.322 RESID 45 (F): CB 39.866 39.866 39.365 0.501 RESID 45 (F): H 8.445 8.445 7.554 0.891 RESID 46 (F): N 112.715 112.715 115.733 -3.018 RESID 46 (F): HA 4.597 4.597 4.555 0.042 RESID 46 (F): C 175.285 175.285 177.259 -1.974 RESID 46 (F): CA 60.675 60.675 59.523 1.152 RESID 46 (F): CB 39.459 39.459 40.130 -0.672 RESID 46 (F): H 8.272 8.272 8.181 0.091 RESID 47 (G): N 110.438 110.438 106.939 3.499 RESID 47 (G): C 174.935 174.935 174.443 0.492 RESID 47 (G): CA 47.011 47.011 45.182 1.829 RESID 47 (G): H 7.926 7.926 8.193 -0.267 RESID 48 (L): N 121.830 121.830 119.376 2.454 RESID 48 (L): HA 4.924 4.924 4.719 0.205 RESID 48 (L): C 174.009 174.009 176.108 -2.099 RESID 48 (L): CA 51.835 51.835 53.683 -1.848 RESID 48 (L): CB 41.463 41.463 40.876 0.587 RESID 48 (L): H 8.762 8.762 7.628 1.134 RESID 49 (P): HA 4.238 4.238 4.379 -0.141 RESID 49 (P): C 176.874 176.874 176.957 -0.083 RESID 49 (P): CA 63.518 63.518 64.072 -0.554 RESID 49 (P): CB 31.079 31.079 31.867 -0.788 RESID 50 (I): N 126.859 126.859 118.438 8.421 RESID 50 (I): HA 4.101 4.101 4.047 0.054 RESID 50 (I): C 176.540 176.540 175.600 0.940 RESID 50 (I): CA 60.956 60.956 62.025 -1.069 RESID 50 (I): CB 36.393 36.393 37.070 -0.677 RESID 50 (I): H 8.548 8.548 7.878 0.670 RESID 51 (T): N 116.443 116.443 118.179 -1.736 RESID 51 (T): HA 4.584 4.584 4.526 0.058 RESID 51 (T): C 176.672 176.672 175.246 1.426 RESID 51 (T): CA 60.979 60.979 60.413 0.566 RESID 51 (T): CB 71.505 71.505 71.043 0.461 RESID 51 (T): H 8.001 8.001 7.787 0.214 RESID 52 (G): N 112.719 112.719 109.941 2.778 RESID 52 (G): C 170.609 170.609 174.481 -3.872 RESID 52 (G): CA 46.746 46.746 45.960 0.786 RESID 52 (G): H 9.499 9.499 8.568 0.931 RESID 53 (M): N 116.621 116.621 119.284 -2.663 RESID 53 (M): HA 4.023 4.023 4.564 -0.541 RESID 53 (M): C 174.695 174.695 174.587 0.108 RESID 53 (M): CA 53.460 53.460 54.837 -1.377 RESID 53 (M): CB 35.408 35.408 34.831 0.577 RESID 53 (M): H 7.993 7.993 7.593 0.400 RESID 54 (L): N 122.679 122.679 122.832 -0.153 RESID 54 (L): HA 3.751 3.751 4.456 -0.705 RESID 54 (L): C 174.784 174.784 174.584 0.200 RESID 54 (L): CA 55.301 55.301 55.386 -0.085 RESID 54 (L): CB 42.010 42.010 42.368 -0.358 RESID 54 (L): H 7.940 7.940 8.432 -0.492 RESID 55 (N): N 115.797 115.797 119.824 -4.027 RESID 55 (N): HA 4.749 4.749 4.702 0.047 RESID 55 (N): C 175.459 175.459 174.602 0.857 RESID 55 (N): CA 51.843 51.843 53.899 -2.056 RESID 55 (N): CB 40.357 40.357 38.897 1.460 RESID 55 (N): H 6.543 6.543 8.300 -1.757 RESID 56 (S): N 121.507 121.507 115.036 6.471 RESID 56 (S): HA 4.638 4.638 4.576 0.062 RESID 56 (S): C 175.727 175.727 175.802 -0.075 RESID 56 (S): CA 57.932 57.932 59.518 -1.586 RESID 56 (S): CB 63.786 63.786 63.515 0.271 RESID 56 (S): H 8.213 8.213 8.160 0.053 RESID 57 (R): N 122.951 122.951 122.053 0.898 RESID 57 (R): HA 4.201 4.201 4.462 -0.261 RESID 57 (R): C 178.560 178.560 178.025 0.535 RESID 57 (R): CA 58.432 58.432 58.559 -0.127 RESID 57 (R): CB 29.105 29.105 30.128 -1.023 RESID 57 (R): H 7.895 7.895 8.440 -0.545 RESID 58 (V): N 118.778 118.778 121.035 -2.257 RESID 58 (V): HA 3.331 3.331 3.575 -0.244 RESID 58 (V): C 177.370 177.370 177.936 -0.566 RESID 58 (V): CA 66.382 66.382 66.027 0.355 RESID 58 (V): CB 32.209 32.209 31.290 0.919 RESID 58 (V): H 7.583 7.583 7.896 -0.313 RESID 59 (I): N 119.159 119.159 117.894 1.265 RESID 59 (I): HA 3.413 3.413 3.593 -0.180 RESID 59 (I): C 177.067 177.067 177.830 -0.763 RESID 59 (I): CA 63.633 63.633 63.487 0.146 RESID 59 (I): CB 36.696 36.696 36.844 -0.148 RESID 59 (I): H 7.323 7.323 8.024 -0.701 RESID 60 (E): N 119.367 119.367 119.092 0.275 RESID 60 (E): HA 3.738 3.738 3.977 -0.239 RESID 60 (E): C 179.978 179.978 179.065 0.913 RESID 60 (E): CA 59.258 59.258 59.506 -0.248 RESID 60 (E): CB 29.388 29.388 29.508 -0.120 RESID 60 (E): H 7.879 7.879 7.665 0.214 RESID 61 (I): N 118.816 118.816 117.590 1.226 RESID 61 (I): HA 3.439 3.439 3.923 -0.484 RESID 61 (I): C 179.033 179.033 177.111 1.922 RESID 61 (I): CA 64.838 64.838 63.776 1.062 RESID 61 (I): CB 36.899 36.899 38.133 -1.234 RESID 61 (I): H 7.246 7.246 7.148 0.098 RESID 62 (M): N 119.986 119.986 116.282 3.704 RESID 62 (M): HA 3.444 3.444 4.288 -0.844 RESID 62 (M): C 176.185 176.185 177.885 -1.700 RESID 62 (M): CA 59.014 59.014 58.100 0.914 RESID 62 (M): CB 31.250 31.250 32.883 -1.633 RESID 62 (M): H 7.835 7.835 7.179 0.655 RESID 63 (Q): N 116.163 116.163 115.451 0.712 RESID 63 (Q): HA 4.278 4.278 4.328 -0.050 RESID 63 (Q): C 176.727 176.727 176.242 0.485 RESID 63 (Q): CA 56.138 56.138 56.877 -0.739 RESID 63 (Q): CB 29.066 29.066 29.426 -0.360 RESID 63 (Q): H 7.454 7.454 7.764 -0.310 RESID 64 (K): N 121.430 121.430 121.120 0.310 RESID 64 (K): HA 4.543 4.543 4.521 0.022 RESID 64 (K): C 174.724 174.724 174.960 -0.236 RESID 64 (K): CA 55.517 55.517 54.021 1.496 RESID 64 (K): CB 31.597 31.597 32.466 -0.869 RESID 64 (K): H 7.483 7.483 7.432 0.051 RESID 65 (P): HA 2.436 2.436 4.473 -2.037 RESID 65 (P): C 176.158 176.158 176.171 -0.013 RESID 65 (P): CA 62.888 62.888 62.998 -0.110 RESID 65 (P): CB 31.833 31.833 32.374 -0.541 RESID 66 (R): N 112.697 112.697 122.005 -9.308 RESID 66 (R): HA 4.408 4.408 4.681 -0.273 RESID 66 (R): C 174.478 174.478 174.173 0.305 RESID 66 (R): CA 54.636 54.636 56.461 -1.825 RESID 66 (R): CB 34.673 34.673 31.571 3.102 RESID 66 (R): H 8.146 8.146 8.714 -0.568 RESID 67 (C): N 121.740 121.740 117.551 4.189 RESID 67 (C): HA 4.440 4.440 4.632 -0.192 RESID 67 (C): C 175.659 175.659 174.338 1.321 RESID 67 (C): CA 59.195 59.195 58.110 1.085 RESID 67 (C): CB 30.206 30.206 32.144 -1.938 RESID 67 (C): H 7.757 7.757 8.156 -0.399 RESID 68 (G): N 116.217 116.217 110.387 5.830 RESID 68 (G): C 172.210 172.210 173.104 -0.894 RESID 68 (G): CA 46.559 46.559 44.772 1.787 RESID 68 (G): H 9.704 9.704 9.220 0.484 RESID 69 (V): N 126.372 126.372 118.421 7.951 RESID 69 (V): HA 3.831 3.831 4.194 -0.363 RESID 69 (V): C 173.538 173.538 174.051 -0.513 RESID 69 (V): CA 61.368 61.368 58.337 3.031 RESID 69 (V): CB 32.523 32.523 32.816 -0.293 RESID 69 (V): H 9.113 9.113 7.328 1.785 RESID 70 (P): HA 4.950 4.950 4.204 0.746 RESID 70 (P): C 175.019 175.019 176.035 -1.016 RESID 70 (P): CA 63.348 63.348 62.451 0.897 RESID 70 (P): CB 32.358 32.358 32.651 -0.293 RESID 71 (D): N 118.986 118.986 117.382 1.604 RESID 71 (D): HA 4.433 4.433 4.382 0.051 RESID 71 (D): C 175.166 175.166 175.284 -0.118 RESID 71 (D): CA 55.368 55.368 53.046 2.322 RESID 71 (D): CB 39.864 39.864 41.669 -1.806 RESID 71 (D): H 8.054 8.054 7.740 0.314 RESID 72 (V): N 112.953 112.953 116.869 -3.916 RESID 72 (V): HA 4.296 4.296 4.261 0.035 RESID 72 (V): C 174.330 174.330 173.889 0.441 RESID 72 (V): CA 59.645 59.645 60.991 -1.346 RESID 72 (V): CB 33.872 33.872 34.406 -0.534 RESID 72 (V): H 6.430 6.430 7.046 -0.616 RESID 73 (A): N 125.869 125.869 127.277 -1.408 RESID 73 (A): HA 4.305 4.305 4.587 -0.282 RESID 73 (A): C 177.382 177.382 176.288 1.094 RESID 73 (A): CA 52.049 52.049 51.427 0.622 RESID 73 (A): CB 19.951 19.951 20.823 -0.872 RESID 73 (A): H 8.177 8.177 7.848 0.329 RESID 74 (E): N 120.724 120.724 118.929 1.795 RESID 74 (E): HA 4.103 4.103 4.636 -0.533 RESID 74 (E): C 176.246 176.246 174.675 1.571 RESID 74 (E): CA 56.792 56.792 56.312 0.480 RESID 74 (E): CB 29.785 29.785 31.882 -2.097 RESID 74 (E): H 8.381 8.381 8.808 -0.427 RESID 75 (Y): N 121.473 121.473 121.394 0.079 RESID 75 (Y): HA 4.445 4.445 4.161 0.284 RESID 75 (Y): C 175.633 175.633 174.691 0.942 RESID 75 (Y): CA 58.327 58.327 59.794 -1.467 RESID 75 (Y): CB 38.413 38.413 38.567 -0.154 RESID 75 (Y): H 8.065 8.065 8.683 -0.618 RESID 76 (S): N 117.860 117.860 115.911 1.949 RESID 76 (S): HA 3.886 3.886 4.299 -0.413 RESID 76 (S): C 173.859 173.859 174.552 -0.693 RESID 76 (S): CA 58.250 58.250 58.677 -0.427 RESID 76 (S): CB 64.117 64.117 63.285 0.832 RESID 76 (S): H 7.748 7.748 8.498 -0.750 RESID 77 (L): N 123.789 123.789 118.371 5.418 RESID 77 (L): HA 4.146 4.146 3.334 0.812 RESID 77 (L): C 176.451 176.451 175.845 0.606 RESID 77 (L): CA 55.464 55.464 56.358 -0.894 RESID 77 (L): CB 41.957 41.957 40.210 1.747 RESID 77 (L): H 7.979 7.979 8.133 -0.154 RESID 78 (F): N 119.275 119.275 113.661 5.614 RESID 78 (F): HA 4.876 4.876 4.188 0.688 RESID 78 (F): C 173.844 173.844 173.618 0.226 RESID 78 (F): CA 55.372 55.372 56.955 -1.583 RESID 78 (F): CB 39.164 39.164 36.281 2.883 RESID 78 (F): H 7.827 7.827 7.975 -0.148 RESID 79 (P): HA 4.356 4.356 4.207 0.149 RESID 79 (P): C 176.433 176.433 176.411 0.022 RESID 79 (P): CA 63.850 63.850 62.055 1.795 RESID 79 (P): CB 31.692 31.692 32.476 -0.784 RESID 80 (N): N 118.057 118.057 119.529 -1.472 RESID 80 (N): HA 4.647 4.647 4.649 -0.002 RESID 80 (N): C 174.305 174.305 174.909 -0.604 RESID 80 (N): CA 52.860 52.860 53.213 -0.353 RESID 80 (N): CB 39.583 39.583 38.397 1.186 RESID 80 (N): H 8.068 8.068 8.445 -0.377 RESID 81 (S): HA 4.565 4.565 4.235 0.330 RESID 81 (S): CA 56.800 56.800 57.823 -1.023 RESID 81 (S): CB 63.128 63.128 63.639 -0.511 RESID 82 (P): HA 4.461 4.461 4.310 0.151 RESID 82 (P): C 174.589 174.589 176.680 -2.091 RESID 82 (P): CA 63.646 63.646 64.866 -1.220 RESID 82 (P): CB 31.254 31.254 32.058 -0.804 RESID 83 (K): N 114.578 114.578 119.027 -4.449 RESID 83 (K): HA 4.153 4.153 4.472 -0.319 RESID 83 (K): C 175.308 175.308 176.744 -1.436 RESID 83 (K): CA 54.407 54.407 55.598 -1.191 RESID 83 (K): CB 34.418 34.418 33.631 0.787 RESID 83 (K): H 7.356 7.356 7.496 -0.140 RESID 84 (W): N 122.455 122.455 121.253 1.202 RESID 84 (W): HA 4.020 4.020 4.533 -0.513 RESID 84 (W): C 177.636 177.636 177.830 -0.194 RESID 84 (W): CA 57.471 57.471 58.229 -0.758 RESID 84 (W): CB 30.318 30.318 29.906 0.412 RESID 84 (W): H 8.050 8.050 8.427 -0.377 RESID 85 (T): N 113.501 113.501 115.887 -2.386 RESID 85 (T): HA 4.573 4.573 4.413 0.160 RESID 85 (T): C 174.757 174.757 174.849 -0.092 RESID 85 (T): CA 62.130 62.130 62.173 -0.043 RESID 85 (T): CB 69.107 69.107 69.540 -0.433 RESID 85 (T): H 8.861 8.861 8.756 0.105 RESID 86 (S): N 117.270 117.270 118.144 -0.874 RESID 86 (S): HA 4.741 4.741 4.617 0.124 RESID 86 (S): C 173.457 173.457 174.373 -0.916 RESID 86 (S): CA 56.739 56.739 57.996 -1.257 RESID 86 (S): CB 64.717 64.717 64.238 0.479 RESID 86 (S): H 7.743 7.743 8.050 -0.307 RESID 87 (K): N 120.329 120.329 120.419 -0.090 RESID 87 (K): HA 4.229 4.229 4.158 0.071 RESID 87 (K): CA 57.592 57.592 57.495 0.097 RESID 87 (K): CB 32.123 32.123 32.476 -0.353 RESID 87 (K): H 8.285 8.285 8.529 -0.244 RESID 88 (V): N 117.531 117.531 116.292 1.239 RESID 88 (V): HA 4.655 4.655 4.434 0.221 RESID 88 (V): C 174.868 174.868 174.102 0.766 RESID 88 (V): CA 60.095 60.095 59.506 0.589 RESID 88 (V): CB 33.695 33.695 34.136 -0.441 RESID 88 (V): H 7.428 7.428 7.257 0.171 RESID 89 (V): N 131.452 131.452 126.580 4.872 RESID 89 (V): HA 4.159 4.159 4.050 0.109 RESID 89 (V): C 175.758 175.758 175.088 0.670 RESID 89 (V): CA 60.721 60.721 60.087 0.634 RESID 89 (V): CB 34.173 34.173 33.813 0.360 RESID 89 (V): H 8.603 8.603 8.102 0.501 RESID 90 (T): N 118.206 118.206 116.626 1.580 RESID 90 (T): HA 5.649 5.649 5.390 0.259 RESID 90 (T): C 174.579 174.579 173.612 0.967 RESID 90 (T): CA 58.959 58.959 59.151 -0.192 RESID 90 (T): CB 72.288 72.288 72.328 -0.040 RESID 90 (T): H 9.021 9.021 8.164 0.857 RESID 91 (Y): N 118.117 118.117 115.471 2.646 RESID 91 (Y): HA 5.698 5.698 5.657 0.041 RESID 91 (Y): C 171.233 171.233 172.870 -1.637 RESID 91 (Y): CA 55.432 55.432 56.033 -0.601 RESID 91 (Y): CB 42.260 42.260 41.228 1.032 RESID 91 (Y): H 8.555 8.555 8.201 0.354 RESID 92 (R): N 120.252 120.252 119.986 0.266 RESID 92 (R): HA 4.697 4.697 4.614 0.083 RESID 92 (R): C 173.932 173.932 174.516 -0.584 RESID 92 (R): CA 54.841 54.841 54.652 0.189 RESID 92 (R): CB 34.686 34.686 34.658 0.028 RESID 92 (R): H 8.520 8.520 9.100 -0.580 RESID 93 (I): N 128.305 128.305 127.710 0.595 RESID 93 (I): HA 4.632 4.632 4.424 0.208 RESID 93 (I): C 175.468 175.468 176.392 -0.924 RESID 93 (I): CA 61.228 61.228 60.000 1.228 RESID 93 (I): CB 37.225 37.225 36.590 0.635 RESID 93 (I): H 8.886 8.886 8.812 0.075 RESID 94 (V): N 126.647 126.647 128.297 -1.650 RESID 94 (V): HA 3.996 3.996 4.151 -0.155 RESID 94 (V): C 175.670 175.670 176.543 -0.873 RESID 94 (V): CA 63.414 63.414 63.430 -0.016 RESID 94 (V): CB 33.019 33.019 32.395 0.624 RESID 94 (V): H 9.517 9.517 8.884 0.633 RESID 95 (S): N 113.398 113.398 112.629 0.769 RESID 95 (S): HA 4.701 4.701 4.760 -0.059 RESID 95 (S): C 170.684 170.684 172.703 -2.019 RESID 95 (S): CA 56.945 56.945 57.587 -0.642 RESID 95 (S): CB 65.276 65.276 65.418 -0.142 RESID 95 (S): H 7.463 7.463 7.649 -0.186 RESID 96 (Y): N 116.512 116.512 119.154 -2.642 RESID 96 (Y): HA 4.264 4.264 4.649 -0.385 RESID 96 (Y): C 174.856 174.856 174.200 0.656 RESID 96 (Y): CA 58.637 58.637 56.414 2.223 RESID 96 (Y): CB 41.163 41.163 39.560 1.603 RESID 96 (Y): H 8.240 8.240 8.269 -0.029 RESID 97 (T): CA 57.798 57.798 60.079 -2.281 RESID 97 (T): CB 67.420 67.420 69.414 -1.994 RESID 98 (R): N 128.156 128.156 124.848 3.308 RESID 98 (R): HA 4.325 4.325 4.073 0.252 RESID 98 (R): C 177.625 177.625 176.363 1.262 RESID 98 (R): CA 57.214 57.214 58.397 -1.183 RESID 98 (R): CB 29.480 29.480 29.963 -0.483 RESID 98 (R): H 8.914 8.914 8.500 0.414 RESID 99 (D): N 120.592 120.592 117.525 3.067 RESID 99 (D): HA 4.381 4.381 4.590 -0.209 RESID 99 (D): C 175.679 175.679 175.414 0.265 RESID 99 (D): CA 56.436 56.436 55.109 1.327 RESID 99 (D): CB 42.370 42.370 41.636 0.734 RESID 99 (D): H 8.708 8.708 7.974 0.734 RESID 100 (L): N 116.829 116.829 118.984 -2.155 RESID 100 (L): HA 4.956 4.956 4.748 0.208 RESID 100 (L): C 173.335 173.335 173.991 -0.656 RESID 100 (L): CA 51.037 51.037 52.052 -1.015 RESID 100 (L): CB 46.267 46.267 44.529 1.738 RESID 100 (L): H 6.916 6.916 7.370 -0.454 RESID 102 (H): HA 4.175 4.175 4.204 -0.029 RESID 102 (H): C 177.649 177.649 177.619 0.030 RESID 102 (H): CA 58.673 58.673 59.241 -0.568 RESID 102 (H): CB 28.434 28.434 30.114 -1.680 RESID 103 (I): N 115.170 115.170 118.071 -2.901 RESID 103 (I): HA 4.173 4.173 3.884 0.289 RESID 103 (I): C 177.214 177.214 177.147 0.067 RESID 103 (I): CA 63.165 63.165 64.218 -1.053 RESID 103 (I): CB 37.765 37.765 37.930 -0.165 RESID 103 (I): H 8.234 8.234 8.173 0.061 RESID 104 (T): N 119.374 119.374 117.421 1.953 RESID 104 (T): HA 4.045 4.045 4.019 0.026 RESID 104 (T): C 175.612 175.612 176.473 -0.861 RESID 104 (T): CA 66.568 66.568 67.173 -0.605 RESID 104 (T): CB 68.077 68.077 68.478 -0.401 RESID 104 (T): H 6.947 6.947 7.786 -0.839 RESID 105 (V): N 123.263 123.263 120.940 2.323 RESID 105 (V): HA 3.438 3.438 3.152 0.286 RESID 105 (V): C 177.322 177.322 177.383 -0.061 RESID 105 (V): CA 67.947 67.947 66.257 1.690 RESID 105 (V): CB 31.269 31.269 31.147 0.122 RESID 105 (V): H 7.407 7.407 8.043 -0.636 RESID 106 (D): N 119.972 119.972 119.656 0.316 RESID 106 (D): HA 4.322 4.322 4.482 -0.160 RESID 106 (D): C 179.747 179.747 178.545 1.202 RESID 106 (D): CA 58.235 58.235 57.387 0.848 RESID 106 (D): CB 40.362 40.362 40.907 -0.545 RESID 106 (D): H 8.627 8.627 7.916 0.711 RESID 107 (R): N 121.033 121.033 119.313 1.720 RESID 107 (R): HA 4.178 4.178 4.135 0.043 RESID 107 (R): C 179.485 179.485 178.524 0.961 RESID 107 (R): CA 59.580 59.580 58.637 0.943 RESID 107 (R): CB 30.208 30.208 29.390 0.818 RESID 107 (R): H 8.356 8.356 7.946 0.410 RESID 108 (L): N 121.463 121.463 120.548 0.915 RESID 108 (L): HA 4.305 4.305 4.182 0.123 RESID 108 (L): C 178.852 178.852 178.969 -0.117 RESID 108 (L): CA 57.882 57.882 57.374 0.508 RESID 108 (L): CB 41.315 41.315 41.328 -0.013 RESID 108 (L): H 8.790 8.790 7.749 1.041 RESID 109 (V): N 120.233 120.233 116.730 3.503 RESID 109 (V): HA 3.400 3.400 3.658 -0.258 RESID 109 (V): C 177.019 177.019 177.502 -0.483 RESID 109 (V): CA 68.046 68.046 67.169 0.877 RESID 109 (V): CB 31.189 31.189 31.471 -0.282 RESID 109 (V): H 8.787 8.787 8.043 0.744 RESID 110 (S): N 112.862 112.862 115.364 -2.502 RESID 110 (S): HA 4.300 4.300 3.871 0.429 RESID 110 (S): C 176.770 176.770 176.655 0.115 RESID 110 (S): CA 61.744 61.744 61.237 0.507 RESID 110 (S): CB 62.742 62.742 62.724 0.018 RESID 110 (S): H 7.605 7.605 7.841 -0.236 RESID 111 (K): N 122.319 122.319 121.664 0.655 RESID 111 (K): HA 4.061 4.061 3.996 0.065 RESID 111 (K): C 178.309 178.309 178.161 0.148 RESID 111 (K): CA 59.814 59.814 59.208 0.606 RESID 111 (K): CB 32.509 32.509 32.435 0.074 RESID 111 (K): H 8.156 8.156 7.735 0.421 RESID 112 (A): N 124.147 124.147 120.437 3.710 RESID 112 (A): HA 4.099 4.099 4.231 -0.132 RESID 112 (A): C 179.445 179.445 178.672 0.773 RESID 112 (A): CA 55.226 55.226 53.878 1.348 RESID 112 (A): CB 19.974 19.974 19.276 0.698 RESID 112 (A): H 8.278 8.278 7.363 0.915 RESID 113 (L): N 116.195 116.195 120.452 -4.257 RESID 113 (L): HA 3.751 3.751 3.983 -0.232 RESID 113 (L): C 179.537 179.537 177.549 1.988 RESID 113 (L): CA 57.744 57.744 57.848 -0.104 RESID 113 (L): CB 40.555 40.555 41.841 -1.286 RESID 113 (L): H 8.021 8.021 8.471 -0.450 RESID 114 (N): N 116.570 116.570 117.047 -0.477 RESID 114 (N): HA 4.546 4.546 3.933 0.613 RESID 114 (N): C 177.136 177.136 177.160 -0.024 RESID 114 (N): CA 55.764 55.764 55.976 -0.212 RESID 114 (N): CB 38.623 38.623 38.348 0.275 RESID 114 (N): H 8.212 8.212 7.949 0.263 RESID 115 (M): N 122.055 122.055 119.559 2.496 RESID 115 (M): HA 4.010 4.010 3.948 0.062 RESID 115 (M): C 177.681 177.681 177.842 -0.161 RESID 115 (M): CA 59.445 59.445 58.977 0.468 RESID 115 (M): CB 31.616 31.616 32.096 -0.480 RESID 115 (M): H 7.937 7.937 7.656 0.281 RESID 116 (W): N 117.115 117.115 118.729 -1.614 RESID 116 (W): HA 4.518 4.518 4.219 0.299 RESID 116 (W): C 179.054 179.054 179.320 -0.266 RESID 116 (W): CA 59.511 59.511 59.039 0.471 RESID 116 (W): CB 30.873 30.873 29.232 1.641 RESID 116 (W): H 6.783 6.783 7.282 -0.499 RESID 117 (G): N 104.511 104.511 106.348 -1.837 RESID 117 (G): C 175.035 175.035 176.156 -1.121 RESID 117 (G): CA 46.997 46.997 46.762 0.235 RESID 117 (G): H 9.302 9.302 7.642 1.660 RESID 118 (K): N 118.580 118.580 119.672 -1.092 RESID 118 (K): HA 4.207 4.207 4.104 0.103 RESID 118 (K): C 177.235 177.235 177.272 -0.037 RESID 118 (K): CA 57.891 57.891 57.784 0.107 RESID 118 (K): CB 31.905 31.905 32.061 -0.156 RESID 118 (K): H 7.940 7.940 7.984 -0.044 RESID 119 (E): N 113.749 113.749 116.914 -3.165 RESID 119 (E): HA 4.838 4.838 4.489 0.349 RESID 119 (E): C 178.024 178.024 175.526 2.498 RESID 119 (E): CA 55.275 55.275 55.849 -0.574 RESID 119 (E): CB 30.686 30.686 30.101 0.585 RESID 119 (E): H 7.763 7.763 7.539 0.224 RESID 120 (I): N 111.144 111.144 112.879 -1.735 RESID 120 (I): HA 5.371 5.371 4.720 0.651 RESID 120 (I): C 174.033 174.033 173.534 0.499 RESID 120 (I): CA 58.454 58.454 57.524 0.930 RESID 120 (I): CB 41.929 41.929 39.544 2.385 RESID 120 (I): H 7.518 7.518 7.625 -0.107 RESID 121 (P): HA 4.662 4.662 4.397 0.265 RESID 121 (P): C 174.784 174.784 177.022 -2.238 RESID 121 (P): CA 62.015 62.015 63.630 -1.615 RESID 121 (P): CB 29.385 29.385 31.765 -2.380 RESID 122 (L): N 121.531 121.531 119.321 2.210 RESID 122 (L): HA 4.339 4.339 4.247 0.092 RESID 122 (L): C 173.977 173.977 176.369 -2.392 RESID 122 (L): CA 54.558 54.558 55.685 -1.127 RESID 122 (L): CB 45.399 45.399 42.860 2.539 RESID 122 (L): H 6.847 6.847 7.602 -0.755 RESID 123 (H): N 121.054 121.054 115.162 5.892 RESID 123 (H): HA 4.607 4.607 4.787 -0.180 RESID 123 (H): C 172.820 172.820 173.059 -0.239 RESID 123 (H): CA 54.509 54.509 55.454 -0.945 RESID 123 (H): CB 33.110 33.110 33.066 0.044 RESID 123 (H): H 7.760 7.760 8.270 -0.510 RESID 124 (F): N 120.465 120.465 121.839 -1.374 RESID 124 (F): HA 5.834 5.834 5.291 0.543 RESID 124 (F): C 175.677 175.677 174.970 0.707 RESID 124 (F): CA 56.292 56.292 57.029 -0.737 RESID 124 (F): CB 41.822 41.822 42.828 -1.006 RESID 124 (F): H 8.306 8.306 8.472 -0.166 RESID 125 (R): N 124.008 124.008 123.312 0.696 RESID 125 (R): HA 4.711 4.711 4.815 -0.104 RESID 125 (R): C 172.901 172.901 175.291 -2.390 RESID 125 (R): CA 54.274 54.274 54.807 -0.533 RESID 125 (R): CB 33.822 33.822 34.231 -0.409 RESID 125 (R): H 8.426 8.426 8.665 -0.239 RESID 126 (K): N 130.004 130.004 124.320 5.684 RESID 126 (K): HA 3.383 3.383 4.263 -0.880 RESID 126 (K): C 176.126 176.126 175.538 0.588 RESID 126 (K): CA 56.181 56.181 55.477 0.704 RESID 126 (K): CB 33.027 33.027 33.790 -0.763 RESID 126 (K): H 8.481 8.481 8.570 -0.089 RESID 127 (V): N 125.288 125.288 120.770 4.518 RESID 127 (V): HA 4.505 4.505 4.212 0.293 RESID 127 (V): C 175.565 175.565 174.927 0.638 RESID 127 (V): CA 59.949 59.949 61.530 -1.581 RESID 127 (V): CB 34.362 34.362 32.020 2.342 RESID 127 (V): H 8.721 8.721 8.065 0.656 RESID 128 (V): N 117.467 117.467 118.722 -1.255 RESID 128 (V): HA 4.329 4.329 4.116 0.213 RESID 128 (V): C 174.622 174.622 174.690 -0.068 RESID 128 (V): CA 62.118 62.118 60.482 1.636 RESID 128 (V): CB 32.510 32.510 31.939 0.571 RESID 128 (V): H 8.406 8.406 7.990 0.416 RESID 129 (W): N 119.986 119.986 121.862 -1.876 RESID 129 (W): HA 4.716 4.716 4.857 -0.141 RESID 129 (W): C 174.536 174.536 176.447 -1.911 RESID 129 (W): CA 55.917 55.917 56.875 -0.958 RESID 129 (W): CB 32.014 32.014 29.512 2.502 RESID 129 (W): H 7.435 7.435 7.283 0.152 RESID 130 (G): N 109.900 109.900 112.893 -2.993 RESID 130 (G): C 173.187 173.187 173.682 -0.495 RESID 130 (G): CA 44.480 44.480 44.436 0.044 RESID 130 (G): H 8.006 8.006 8.403 -0.397 RESID 131 (T): N 116.142 116.142 115.707 0.435 RESID 131 (T): HA 4.162 4.162 4.502 -0.340 RESID 131 (T): C 172.766 172.766 173.386 -0.620 RESID 131 (T): CA 63.212 63.212 60.999 2.213 RESID 131 (T): CB 69.308 69.308 70.063 -0.755 RESID 131 (T): H 8.233 8.233 8.152 0.081 RESID 132 (A): N 129.807 129.807 124.142 5.665 RESID 132 (A): HA 4.516 4.516 4.576 -0.060 RESID 132 (A): C 175.358 175.358 176.268 -0.910 RESID 132 (A): CA 49.366 49.366 50.720 -1.354 RESID 132 (A): CB 22.798 22.798 21.278 1.520 RESID 132 (A): H 7.962 7.962 8.514 -0.552 RESID 133 (D): N 122.896 122.896 119.853 3.043 RESID 133 (D): HA 4.421 4.421 4.581 -0.160 RESID 133 (D): C 177.314 177.314 177.012 0.302 RESID 133 (D): CA 57.919 57.919 57.301 0.618 RESID 133 (D): CB 40.471 40.471 41.740 -1.269 RESID 133 (D): H 8.251 8.251 8.542 -0.291 RESID 134 (I): N 125.472 125.472 121.412 4.060 RESID 134 (I): HA 4.143 4.143 4.423 -0.280 RESID 134 (I): C 174.201 174.201 175.044 -0.843 RESID 134 (I): CA 61.271 61.271 61.599 -0.328 RESID 134 (I): CB 38.710 38.710 38.660 0.050 RESID 134 (I): H 8.802 8.802 8.206 0.596 RESID 135 (M): N 127.265 127.265 126.969 0.296 RESID 135 (M): HA 5.192 5.192 5.461 -0.269 RESID 135 (M): C 176.206 176.206 175.624 0.582 RESID 135 (M): CA 53.626 53.626 52.222 1.404 RESID 135 (M): CB 32.639 32.639 33.860 -1.221 RESID 135 (M): H 7.418 7.418 8.400 -0.982 RESID 136 (I): N 125.440 125.440 124.366 1.074 RESID 136 (I): HA 5.589 5.589 5.012 0.577 RESID 136 (I): C 175.190 175.190 175.939 -0.749 RESID 136 (I): CA 60.108 60.108 58.749 1.359 RESID 136 (I): CB 40.940 40.940 36.905 4.035 RESID 136 (I): H 9.124 9.124 8.945 0.179 RESID 137 (G): N 112.211 112.211 114.755 -2.544 RESID 137 (G): C 170.855 170.855 171.654 -0.799 RESID 137 (G): CA 45.405 45.405 43.867 1.538 RESID 137 (G): H 8.594 8.594 8.139 0.455 RESID 138 (F): N 119.463 119.463 119.062 0.401 RESID 138 (F): HA 5.496 5.496 4.957 0.539 RESID 138 (F): C 175.186 175.186 175.621 -0.435 RESID 138 (F): CA 55.995 55.995 56.999 -1.004 RESID 138 (F): CB 41.442 41.442 41.008 0.434 RESID 138 (F): H 7.857 7.857 8.522 -0.665 RESID 139 (A): N 123.914 123.914 125.939 -2.025 RESID 139 (A): HA 4.731 4.731 4.566 0.165 RESID 139 (A): C 174.613 174.613 174.899 -0.286 RESID 139 (A): CA 51.035 51.035 52.241 -1.206 RESID 139 (A): CB 22.472 22.472 20.986 1.486 RESID 139 (A): H 8.955 8.955 8.637 0.318 RESID 140 (R): N 118.339 118.339 118.572 -0.233 RESID 140 (R): HA 5.106 5.106 4.772 0.334 RESID 140 (R): C 176.201 176.201 176.622 -0.421 RESID 140 (R): CA 54.166 54.166 54.283 -0.117 RESID 140 (R): CB 33.469 33.469 33.324 0.145 RESID 140 (R): H 8.546 8.546 8.632 -0.086 RESID 141 (G): N 108.916 108.916 109.412 -0.496 RESID 141 (G): C 175.595 175.595 175.353 0.242 RESID 141 (G): CA 46.290 46.290 46.940 -0.650 RESID 141 (G): H 8.989 8.989 8.378 0.611 RESID 142 (A): N 121.448 121.448 126.562 -5.114 RESID 142 (A): HA 4.408 4.408 4.228 0.180 RESID 142 (A): C 177.027 177.027 177.508 -0.481 RESID 142 (A): CA 53.277 53.277 52.346 0.931 RESID 142 (A): CB 17.964 17.964 18.317 -0.353 RESID 142 (A): H 8.642 8.642 8.013 0.629 RESID 143 (H): N 120.356 120.356 116.637 3.719 RESID 143 (H): HA 5.157 5.157 4.366 0.791 RESID 143 (H): C 174.303 174.303 176.195 -1.892 RESID 143 (H): CA 55.453 55.453 56.643 -1.190 RESID 143 (H): CB 27.791 27.791 29.730 -1.939 RESID 143 (H): H 8.990 8.990 7.834 1.156 RESID 144 (G): N 112.517 112.517 107.065 5.452 RESID 144 (G): C 173.758 173.758 173.192 0.566 RESID 144 (G): CA 46.095 46.095 44.607 1.488 RESID 144 (G): H 5.175 5.175 7.765 -2.590 RESID 145 (D): N 117.762 117.762 118.117 -0.355 RESID 145 (D): HA 4.698 4.698 4.604 0.094 RESID 145 (D): C 175.851 175.851 174.510 1.341 RESID 145 (D): CA 51.959 51.959 53.270 -1.311 RESID 145 (D): CB 41.799 41.799 40.756 1.043 RESID 145 (D): H 7.096 7.096 7.595 -0.499 RESID 146 (S): N 125.540 125.540 115.744 9.796 RESID 146 (S): HA 4.204 4.204 4.430 -0.226 RESID 146 (S): C 172.319 172.319 174.139 -1.820 RESID 146 (S): CA 58.862 58.862 58.564 0.298 RESID 146 (S): CB 62.933 62.933 63.767 -0.835 RESID 146 (S): H 8.261 8.261 8.314 -0.053 RESID 147 (Y): N 120.757 120.757 119.472 1.285 RESID 147 (Y): HA 4.822 4.822 4.267 0.555 RESID 147 (Y): C 170.372 170.372 173.742 -3.370 RESID 147 (Y): CA 53.268 53.268 57.553 -4.285 RESID 147 (Y): CB 38.296 38.296 37.655 0.641 RESID 147 (Y): H 7.450 7.450 8.407 -0.957 RESID 148 (P): HA 4.872 4.872 4.316 0.556 RESID 148 (P): C 179.009 179.009 177.571 1.438 RESID 148 (P): CA 63.375 63.375 62.076 1.299 RESID 148 (P): CB 30.909 30.909 31.989 -1.080 RESID 149 (F): N 120.514 120.514 117.979 2.535 RESID 149 (F): C 176.813 176.813 175.756 1.057 RESID 149 (F): CA 58.453 58.453 58.461 -0.008 RESID 149 (F): CB 38.573 38.573 37.827 0.746 RESID 149 (F): H 8.024 8.024 7.486 0.538 RESID 150 (D): N 115.555 115.555 117.673 -2.118 RESID 150 (D): HA 4.839 4.839 4.438 0.401 RESID 150 (D): C 177.007 177.007 176.278 0.729 RESID 150 (D): CA 53.871 53.871 54.864 -0.993 RESID 150 (D): CB 41.936 41.936 39.711 2.225 RESID 150 (D): H 7.511 7.511 8.412 -0.901 RESID 151 (G): N 110.650 110.650 108.676 1.974 RESID 151 (G): C 170.281 170.281 171.892 -1.611 RESID 151 (G): CA 44.398 44.398 44.644 -0.246 RESID 151 (G): H 9.080 9.080 8.482 0.598 RESID 152 (P): HA 4.056 4.056 4.123 -0.067 RESID 152 (P): C 178.300 178.300 176.792 1.508 RESID 152 (P): CA 63.850 63.850 63.107 0.743 RESID 152 (P): CB 31.260 31.260 31.916 -0.656 RESID 153 (G): N 118.783 118.783 113.341 5.442 RESID 153 (G): C 174.098 174.098 173.686 0.412 RESID 153 (G): CA 43.606 43.606 44.483 -0.877 RESID 153 (G): H 11.431 11.431 8.067 3.364 RESID 154 (N): N 120.679 120.679 123.053 -2.374 RESID 154 (N): HA 4.244 4.244 4.361 -0.117 RESID 154 (N): C 174.636 174.636 175.009 -0.373 RESID 154 (N): CA 56.668 56.668 54.567 2.101 RESID 154 (N): CB 36.971 36.971 38.478 -1.507 RESID 154 (N): H 9.247 9.247 8.542 0.705 RESID 155 (T): N 118.252 118.252 112.157 6.095 RESID 155 (T): HA 5.577 5.577 4.257 1.320 RESID 155 (T): C 176.596 176.596 172.998 3.598 RESID 155 (T): CA 61.731 61.731 63.307 -1.576 RESID 155 (T): CB 71.325 71.325 68.499 2.826 RESID 155 (T): H 9.501 9.501 8.473 1.028 RESID 156 (L): N 122.598 122.598 125.288 -2.690 RESID 156 (L): HA 4.871 4.871 4.550 0.321 RESID 156 (L): C 175.655 175.655 175.861 -0.206 RESID 156 (L): CA 55.538 55.538 56.058 -0.520 RESID 156 (L): CB 44.511 44.511 43.154 1.357 RESID 156 (L): H 8.492 8.492 8.379 0.113 RESID 157 (A): N 115.389 115.389 115.706 -0.317 RESID 157 (A): HA 5.035 5.035 4.511 0.524 RESID 157 (A): C 175.739 175.739 175.048 0.691 RESID 157 (A): CA 50.939 50.939 51.606 -0.667 RESID 157 (A): CB 22.454 22.454 20.748 1.706 RESID 157 (A): H 7.567 7.567 7.706 -0.139 RESID 158 (H): N 111.900 111.900 118.499 -6.599 RESID 158 (H): HA 4.605 4.605 4.746 -0.141 RESID 158 (H): C 170.186 170.186 172.348 -2.162 RESID 158 (H): CA 56.075 56.075 53.963 2.112 RESID 158 (H): CB 30.186 30.186 31.300 -1.114 RESID 158 (H): H 8.757 8.757 7.928 0.829 RESID 159 (A): N 118.286 118.286 126.146 -7.860 RESID 159 (A): HA 4.654 4.654 3.872 0.782 RESID 159 (A): C 174.036 174.036 175.514 -1.478 RESID 159 (A): CA 51.133 51.133 50.429 0.704 RESID 159 (A): CB 24.037 24.037 21.365 2.672 RESID 159 (A): H 6.110 6.110 8.141 -2.031 RESID 160 (F): N 117.937 117.937 119.301 -1.364 RESID 160 (F): HA 4.503 4.503 4.653 -0.150 RESID 160 (F): C 174.455 174.455 175.067 -0.612 RESID 160 (F): CA 56.813 56.813 55.418 1.395 RESID 160 (F): CB 42.194 42.194 41.404 0.790 RESID 160 (F): H 7.912 7.912 8.143 -0.231 RESID 161 (A): N 123.531 123.531 122.912 0.619 RESID 161 (A): HA 4.491 4.491 4.591 -0.100 RESID 161 (A): C 175.503 175.503 175.870 -0.367 RESID 161 (A): CA 50.633 50.633 48.867 1.766 RESID 161 (A): CB 16.556 16.556 18.948 -2.392 RESID 161 (A): H 8.107 8.107 8.322 -0.215 RESID 162 (P): HA 2.910 2.910 3.153 -0.243 RESID 162 (P): C 173.465 173.465 175.332 -1.867 RESID 162 (P): CA 64.257 64.257 62.209 2.048 RESID 162 (P): CB 31.242 31.242 28.968 2.273 RESID 163 (G): N 107.206 107.206 109.839 -2.633 RESID 163 (G): C 172.092 172.092 172.437 -0.345 RESID 163 (G): CA 43.993 43.993 44.311 -0.318 RESID 163 (G): H 5.997 5.997 7.800 -1.803 RESID 165 (G): N 103.110 103.110 107.762 -4.652 RESID 165 (G): C 177.158 177.158 175.680 1.478 RESID 165 (G): CA 44.243 44.243 45.939 -1.696 RESID 165 (G): H 9.145 9.145 8.395 0.750 RESID 166 (L): HA 4.179 4.179 4.225 -0.046 RESID 166 (L): C 176.437 176.437 177.462 -1.025 RESID 166 (L): CA 56.200 56.200 56.070 0.130 RESID 166 (L): CB 41.834 41.834 42.320 -0.486 RESID 167 (G): N 103.318 103.318 104.322 -1.004 RESID 167 (G): C 174.803 174.803 173.641 1.162 RESID 167 (G): CA 47.233 47.233 44.958 2.275 RESID 167 (G): H 7.768 7.768 7.430 0.338 RESID 168 (G): N 121.051 121.051 109.046 12.005 RESID 168 (G): C 172.122 172.122 174.281 -2.159 RESID 168 (G): CA 46.602 46.602 44.898 1.704 RESID 168 (G): H 7.698 7.698 8.531 -0.833 RESID 169 (D): N 123.641 123.641 120.661 2.980 RESID 169 (D): C 173.942 173.942 173.620 0.322 RESID 169 (D): CA 55.842 55.842 53.914 1.928 RESID 169 (D): CB 39.870 39.870 42.507 -2.637 RESID 169 (D): H 8.595 8.595 8.033 0.562 RESID 170 (A): N 119.366 119.366 119.659 -0.293 RESID 170 (A): HA 4.730 4.730 4.243 0.487 RESID 170 (A): C 174.593 174.593 174.725 -0.132 RESID 170 (A): CA 51.124 51.124 50.895 0.229 RESID 170 (A): CB 22.335 22.335 21.501 0.834 RESID 170 (A): H 8.324 8.324 8.359 -0.035 RESID 171 (H): N 120.239 120.239 120.676 -0.437 RESID 171 (H): HA 5.748 5.748 5.087 0.661 RESID 171 (H): C 172.949 172.949 173.613 -0.664 RESID 171 (H): CA 50.724 50.724 53.183 -2.459 RESID 171 (H): CB 34.541 34.541 32.570 1.971 RESID 171 (H): H 8.499 8.499 7.497 1.002 RESID 172 (F): N 121.125 121.125 120.605 0.520 RESID 172 (F): HA 4.528 4.528 4.510 0.018 RESID 172 (F): C 173.875 173.875 174.127 -0.252 RESID 172 (F): CA 56.920 56.920 56.618 0.302 RESID 172 (F): CB 41.903 41.903 41.045 0.858 RESID 172 (F): H 8.445 8.445 8.251 0.194 RESID 173 (D): N 124.014 124.014 122.785 1.229 RESID 173 (D): HA 3.914 3.914 4.887 -0.973 RESID 173 (D): C 178.613 178.613 177.610 1.003 RESID 173 (D): CA 54.798 54.798 53.725 1.073 RESID 173 (D): CB 40.743 40.743 41.140 -0.397 RESID 173 (D): H 7.927 7.927 8.633 -0.706 RESID 174 (E): N 132.469 132.469 126.982 5.487 RESID 174 (E): C 176.442 176.442 176.998 -0.556 RESID 174 (E): CA 57.184 57.184 58.831 -1.647 RESID 174 (E): CB 30.285 30.285 29.258 1.027 RESID 174 (E): H 9.528 9.528 8.634 0.894 RESID 175 (D): N 117.394 117.394 118.689 -1.295 RESID 175 (D): HA 4.793 4.793 4.646 0.147 RESID 175 (D): C 176.645 176.645 177.048 -0.403 RESID 175 (D): CA 55.931 55.931 55.935 -0.004 RESID 175 (D): CB 40.141 40.141 40.942 -0.801 RESID 175 (D): H 8.768 8.768 8.659 0.109 RESID 176 (E): N 116.493 116.493 118.643 -2.150 RESID 176 (E): C 175.038 175.038 176.008 -0.970 RESID 176 (E): CA 53.665 53.665 55.916 -2.251 RESID 176 (E): CB 26.223 26.223 30.650 -4.427 RESID 176 (E): H 7.159 7.159 8.326 -1.167 RESID 177 (R): N 122.186 122.186 118.694 3.492 RESID 177 (R): HA 4.689 4.689 4.468 0.221 RESID 177 (R): C 174.482 174.482 174.324 0.158 RESID 177 (R): CA 53.687 53.687 54.781 -1.094 RESID 177 (R): CB 29.084 29.084 30.404 -1.320 RESID 177 (R): H 7.560 7.560 8.164 -0.604 RESID 178 (W): N 129.179 129.179 124.220 4.959 RESID 178 (W): HA 5.100 5.100 5.346 -0.246 RESID 178 (W): C 176.298 176.298 176.327 -0.029 RESID 178 (W): CA 56.813 56.813 56.079 0.734 RESID 178 (W): CB 31.197 31.197 32.235 -1.038 RESID 178 (W): H 8.807 8.807 8.617 0.190 RESID 179 (T): N 112.792 112.792 113.600 -0.808 RESID 179 (T): HA 4.985 4.985 4.732 0.253 RESID 179 (T): C 172.765 172.765 172.319 0.446 RESID 179 (T): CA 59.106 59.106 61.205 -2.099 RESID 179 (T): CB 71.786 71.786 70.041 1.745 RESID 179 (T): H 8.974 8.974 8.733 0.241 RESID 180 (D): N 122.074 122.074 124.792 -2.718 RESID 180 (D): HA 4.463 4.463 5.022 -0.559 RESID 180 (D): C 176.366 176.366 178.493 -2.127 RESID 180 (D): CA 53.043 53.043 55.057 -2.014 RESID 180 (D): CB 41.728 41.728 42.157 -0.429 RESID 180 (D): H 8.485 8.485 8.896 -0.411 RESID 181 (G): N 110.123 110.123 108.837 1.286 RESID 181 (G): C 174.325 174.325 175.382 -1.057 RESID 181 (G): CA 47.661 47.661 46.524 1.137 RESID 181 (G): H 8.569 8.569 8.610 -0.041 RESID 182 (S): N 115.562 115.562 115.190 0.372 RESID 182 (S): HA 4.519 4.519 4.513 0.006 RESID 182 (S): C 173.783 173.783 174.508 -0.725 RESID 182 (S): CA 57.965 57.965 57.740 0.225 RESID 182 (S): CB 64.166 64.166 64.042 0.124 RESID 182 (S): H 8.160 8.160 7.684 0.476 RESID 183 (S): N 117.153 117.153 114.877 2.276 RESID 183 (S): HA 4.275 4.275 4.388 -0.113 RESID 183 (S): C 173.333 173.333 175.030 -1.697 RESID 183 (S): CA 59.902 59.902 59.260 0.642 RESID 183 (S): CB 64.941 64.941 62.685 2.256 RESID 183 (S): H 7.796 7.796 7.788 0.008 RESID 184 (L): N 122.351 122.351 118.442 3.909 RESID 184 (L): HA 4.392 4.392 4.507 -0.115 RESID 184 (L): C 176.250 176.250 176.722 -0.472 RESID 184 (L): CA 55.575 55.575 55.916 -0.341 RESID 184 (L): CB 42.081 42.081 42.512 -0.431 RESID 184 (L): H 8.092 8.092 7.884 0.208 RESID 185 (G): N 108.871 108.871 106.786 2.085 RESID 185 (G): C 172.375 172.375 173.686 -1.311 RESID 185 (G): CA 44.380 44.380 43.725 0.655 RESID 185 (G): H 7.960 7.960 7.453 0.507 RESID 186 (I): N 123.096 123.096 121.756 1.340 RESID 186 (I): HA 3.841 3.841 4.236 -0.395 RESID 186 (I): C 175.350 175.350 176.291 -0.941 RESID 186 (I): CA 58.401 58.401 58.848 -0.447 RESID 186 (I): CB 35.456 35.456 35.150 0.306 RESID 186 (I): H 8.893 8.893 8.191 0.702 RESID 187 (N): N 127.167 127.167 127.004 0.163 RESID 187 (N): HA 4.353 4.353 4.964 -0.611 RESID 187 (N): C 175.849 175.849 177.086 -1.237 RESID 187 (N): CA 55.714 55.714 54.719 0.995 RESID 187 (N): CB 39.130 39.130 38.553 0.577 RESID 187 (N): H 8.580 8.580 8.297 0.283 RESID 188 (F): N 129.985 129.985 126.508 3.477 RESID 188 (F): HA 4.573 4.573 4.406 0.167 RESID 188 (F): C 175.578 175.578 177.653 -2.075 RESID 188 (F): CA 61.728 61.728 62.281 -0.553 RESID 188 (F): CB 39.432 39.432 39.567 -0.135 RESID 188 (F): H 9.361 9.361 8.498 0.863 RESID 189 (L): N 119.113 119.113 119.039 0.074 RESID 189 (L): HA 3.801 3.801 4.167 -0.366 RESID 189 (L): C 179.601 179.601 178.870 0.731 RESID 189 (L): CA 58.509 58.509 58.634 -0.125 RESID 189 (L): CB 39.877 39.877 41.199 -1.322 RESID 189 (L): H 8.562 8.562 8.403 0.159 RESID 190 (Y): HA 3.917 3.917 3.926 -0.009 RESID 190 (Y): C 177.621 177.621 177.977 -0.356 RESID 190 (Y): CA 60.808 60.808 60.834 -0.026 RESID 190 (Y): CB 39.769 39.769 37.162 2.607 RESID 191 (A): N 120.352 120.352 121.359 -1.007 RESID 191 (A): HA 4.315 4.315 4.111 0.204 RESID 191 (A): C 180.252 180.252 178.964 1.288 RESID 191 (A): CA 55.182 55.182 54.334 0.848 RESID 191 (A): CB 19.142 19.142 18.562 0.580 RESID 191 (A): H 7.993 7.993 9.000 -1.007 RESID 192 (A): N 121.409 121.409 121.406 0.003 RESID 192 (A): HA 4.057 4.057 4.073 -0.016 RESID 192 (A): C 178.575 178.575 179.537 -0.962 RESID 192 (A): CA 55.185 55.185 55.565 -0.380 RESID 192 (A): CB 16.198 16.198 18.237 -2.039 RESID 192 (A): H 9.297 9.297 8.545 0.752 RESID 193 (T): N 116.996 116.996 113.865 3.131 RESID 193 (T): HA 3.833 3.833 4.047 -0.214 RESID 193 (T): CA 69.138 69.138 67.137 2.001 RESID 193 (T): CB 67.365 67.365 68.041 -0.676 RESID 193 (T): H 8.226 8.226 7.724 0.502 RESID 194 (H): N 120.296 120.296 121.949 -1.653 RESID 194 (H): HA 4.236 4.236 4.261 -0.025 RESID 194 (H): C 175.962 175.962 176.616 -0.654 RESID 194 (H): CA 59.747 59.747 58.208 1.539 RESID 194 (H): CB 27.919 27.919 30.040 -2.121 RESID 194 (H): H 7.782 7.782 7.528 0.254 RESID 195 (A): N 121.290 121.290 122.491 -1.201 RESID 195 (A): HA 4.156 4.156 3.900 0.256 RESID 195 (A): CA 55.964 55.964 54.822 1.142 RESID 195 (A): CB 18.710 18.710 18.602 0.108 RESID 195 (A): H 8.690 8.690 8.438 0.252 RESID 196 (L): N 114.899 114.899 117.788 -2.889 RESID 196 (L): HA 4.170 4.170 4.135 0.035 RESID 196 (L): C 177.946 177.946 179.934 -1.988 RESID 196 (L): CA 56.228 56.228 57.381 -1.153 RESID 196 (L): CB 39.776 39.776 41.137 -1.361 RESID 196 (L): H 8.715 8.715 8.903 -0.188 RESID 197 (G): N 107.901 107.901 105.763 2.138 RESID 197 (G): C 178.641 178.641 175.240 3.401 RESID 197 (G): CA 47.567 47.567 46.690 0.877 RESID 197 (G): H 7.546 7.546 8.344 -0.798 RESID 198 (H): N 122.017 122.017 119.411 2.606 RESID 198 (H): HA 4.857 4.857 4.533 0.324 RESID 198 (H): C 179.874 179.874 178.206 1.668 RESID 198 (H): CA 58.522 58.522 57.502 1.020 RESID 198 (H): CB 27.546 27.546 29.304 -1.758 RESID 198 (H): H 7.196 7.196 7.341 -0.145 RESID 199 (S): N 118.486 118.486 114.864 3.622 RESID 199 (S): HA 4.490 4.490 4.511 -0.021 RESID 199 (S): C 174.493 174.493 175.400 -0.907 RESID 199 (S): CA 58.173 58.173 60.900 -2.727 RESID 199 (S): CB 63.589 63.589 62.943 0.646 RESID 199 (S): H 7.884 7.884 7.741 0.143 RESID 200 (L): N 114.686 114.686 116.339 -1.653 RESID 200 (L): C 177.720 177.720 177.098 0.622 RESID 200 (L): CA 54.837 54.837 54.291 0.546 RESID 200 (L): CB 42.357 42.357 41.968 0.390 RESID 200 (L): H 7.108 7.108 7.105 0.003 RESID 201 (G): N 108.363 108.363 107.138 1.225 RESID 201 (G): C 174.008 174.008 175.057 -1.049 RESID 201 (G): CA 44.414 44.414 45.502 -1.088 RESID 201 (G): H 8.195 8.195 7.878 0.317 RESID 202 (M): N 119.635 119.635 120.943 -1.308 RESID 202 (M): HA 4.473 4.473 4.326 0.147 RESID 202 (M): C 176.593 176.593 176.044 0.549 RESID 202 (M): CA 54.500 54.500 56.741 -2.241 RESID 202 (M): CB 32.161 32.161 32.672 -0.511 RESID 202 (M): H 8.182 8.182 7.295 0.886 RESID 203 (G): N 109.749 109.749 111.103 -1.354 RESID 203 (G): C 174.042 174.042 173.693 0.349 RESID 203 (G): CA 43.004 43.004 43.684 -0.680 RESID 203 (G): H 8.405 8.405 8.453 -0.048 RESID 204 (H): N 115.732 115.732 118.625 -2.893 RESID 204 (H): HA 5.400 5.400 4.472 0.928 RESID 204 (H): C 174.430 174.430 174.860 -0.430 RESID 204 (H): CA 54.814 54.814 56.254 -1.440 RESID 204 (H): CB 29.826 29.826 30.469 -0.643 RESID 204 (H): H 8.364 8.364 8.428 -0.064 RESID 205 (S): N 115.484 115.484 113.230 2.254 RESID 205 (S): HA 4.766 4.766 4.754 0.012 RESID 205 (S): C 173.611 173.611 174.713 -1.102 RESID 205 (S): CA 54.729 54.729 57.307 -2.578 RESID 205 (S): CB 65.855 65.855 66.031 -0.176 RESID 205 (S): H 7.231 7.231 8.245 -1.014 RESID 206 (S): N 119.263 119.263 118.167 1.096 RESID 206 (S): HA 3.701 3.701 4.892 -1.191 RESID 206 (S): C 173.635 173.635 174.398 -0.763 RESID 206 (S): CA 63.846 63.846 59.481 4.365 RESID 206 (S): CB 63.764 63.764 63.740 0.024 RESID 206 (S): H 8.289 8.289 8.952 -0.663 RESID 207 (D): N 126.646 126.646 123.488 3.158 RESID 207 (D): HA 4.929 4.929 4.757 0.172 RESID 207 (D): C 174.614 174.614 175.811 -1.197 RESID 207 (D): CA 51.272 51.272 52.937 -1.665 RESID 207 (D): CB 41.288 41.288 42.014 -0.727 RESID 207 (D): H 8.541 8.541 8.218 0.323 RESID 208 (P): HA 3.787 3.787 3.578 0.209 RESID 208 (P): C 177.467 177.467 175.370 2.097 RESID 208 (P): CA 62.836 62.836 63.664 -0.828 RESID 208 (P): CB 31.597 31.597 31.879 -0.282 RESID 209 (N): N 116.020 116.020 112.845 3.175 RESID 209 (N): HA 4.641 4.641 4.663 -0.022 RESID 209 (N): C 174.695 174.695 173.800 0.895 RESID 209 (N): CA 53.220 53.220 51.119 2.101 RESID 209 (N): CB 39.110 39.110 38.151 0.959 RESID 209 (N): H 8.350 8.350 7.897 0.453 RESID 210 (A): N 124.892 124.892 122.760 2.132 RESID 210 (A): HA 4.095 4.095 4.488 -0.393 RESID 210 (A): C 179.495 179.495 178.437 1.058 RESID 210 (A): CA 52.054 52.054 50.933 1.121 RESID 210 (A): CB 19.199 19.199 20.729 -1.530 RESID 210 (A): H 8.193 8.193 7.160 1.034 RESID 211 (V): N 130.402 130.402 121.971 8.431 RESID 211 (V): HA 4.263 4.263 3.798 0.465 RESID 211 (V): C 179.408 179.408 176.264 3.144 RESID 211 (V): CA 65.052 65.052 64.941 0.111 RESID 211 (V): CB 30.983 30.983 32.156 -1.173 RESID 211 (V): H 11.592 11.592 8.838 2.754 RESID 212 (M): N 113.285 113.285 114.790 -1.505 RESID 212 (M): C 176.996 176.996 175.241 1.755 RESID 212 (M): CA 53.614 53.614 54.402 -0.788 RESID 212 (M): CB 26.975 26.975 31.355 -4.380 RESID 212 (M): H 7.724 7.724 7.506 0.218 RESID 213 (Y): N 129.919 129.919 124.864 5.055 RESID 213 (Y): HA 5.696 5.696 4.355 1.341 RESID 213 (Y): C 178.411 178.411 175.616 2.795 RESID 213 (Y): CA 57.131 57.131 57.098 0.033 RESID 213 (Y): CB 39.167 39.167 38.508 0.659 RESID 213 (Y): H 7.902 7.902 7.292 0.610 RESID 214 (P): HA 3.475 3.475 4.202 -0.727 RESID 214 (P): C 177.694 177.694 177.067 0.627 RESID 214 (P): CA 66.028 66.028 64.268 1.760 RESID 214 (P): CB 32.823 32.823 31.636 1.187 RESID 215 (T): N 104.450 104.450 112.867 -8.417 RESID 215 (T): HA 4.444 4.444 4.196 0.248 RESID 215 (T): C 173.429 173.429 173.976 -0.547 RESID 215 (T): CA 60.528 60.528 62.498 -1.970 RESID 215 (T): CB 69.614 69.614 68.618 0.996 RESID 215 (T): H 6.407 6.407 7.293 -0.886 RESID 216 (Y): N 124.618 124.618 120.788 3.830 RESID 216 (Y): HA 4.232 4.232 4.190 0.042 RESID 216 (Y): C 175.669 175.669 175.410 0.259 RESID 216 (Y): CA 58.587 58.587 59.178 -0.591 RESID 216 (Y): CB 40.891 40.891 38.667 2.224 RESID 216 (Y): H 8.331 8.331 7.329 1.002 RESID 217 (G): N 116.089 116.089 113.436 2.653 RESID 217 (G): C 173.560 173.560 174.348 -0.788 RESID 217 (G): CA 45.318 45.318 45.630 -0.312 RESID 217 (G): H 7.695 7.695 8.505 -0.810 RESID 218 (N): N 120.167 120.167 123.867 -3.700 RESID 218 (N): HA 4.666 4.666 4.613 0.053 RESID 218 (N): C 175.343 175.343 176.380 -1.037 RESID 218 (N): CA 53.615 53.615 55.114 -1.499 RESID 218 (N): CB 38.546 38.546 38.833 -0.287 RESID 218 (N): H 8.237 8.237 8.252 -0.015 RESID 219 (G): N 109.322 109.322 108.750 0.572 RESID 219 (G): C 172.842 172.842 172.772 0.070 RESID 219 (G): CA 44.718 44.718 44.550 0.168 RESID 219 (G): H 8.027 8.027 8.348 -0.321 RESID 220 (D): N 123.006 123.006 121.061 1.945 RESID 220 (D): H 8.273 8.273 8.347 -0.074 RESID 221 (P): C 177.138 177.138 177.213 -0.075 RESID 221 (P): CA 57.063 57.063 62.522 -5.459 RESID 221 (P): CB 31.696 31.696 33.014 -1.318 RESID 222 (Q): N 116.718 116.718 121.476 -4.758 RESID 222 (Q): HA 4.336 4.336 4.072 0.264 RESID 222 (Q): C 176.321 176.321 176.253 0.068 RESID 222 (Q): CA 57.143 57.143 58.305 -1.162 RESID 222 (Q): CB 29.497 29.497 28.595 0.902 RESID 222 (Q): H 8.240 8.240 8.849 -0.609 RESID 223 (N): N 118.368 118.368 116.587 1.781 RESID 223 (N): HA 4.916 4.916 4.757 0.159 RESID 223 (N): C 173.271 173.271 174.025 -0.754 RESID 223 (N): CA 52.596 52.596 53.327 -0.731 RESID 223 (N): CB 39.215 39.215 40.376 -1.161 RESID 223 (N): H 7.946 7.946 8.112 -0.166 RESID 224 (F): N 118.429 118.429 118.588 -0.159 RESID 224 (F): HA 4.451 4.451 4.191 0.260 RESID 224 (F): C 172.897 172.897 173.580 -0.683 RESID 224 (F): CA 58.409 58.409 58.258 0.151 RESID 224 (F): CB 39.701 39.701 38.340 1.361 RESID 224 (F): H 6.992 6.992 7.829 -0.837 RESID 225 (K): N 121.714 121.714 125.802 -4.088 RESID 225 (K): HA 4.430 4.430 3.781 0.649 RESID 225 (K): C 174.664 174.664 174.728 -0.064 RESID 225 (K): CA 54.312 54.312 54.435 -0.123 RESID 225 (K): CB 34.727 34.727 35.260 -0.533 RESID 225 (K): H 7.709 7.709 8.176 -0.467 RESID 226 (L): N 119.026 119.026 120.782 -1.756 RESID 226 (L): HA 4.140 4.140 4.049 0.091 RESID 226 (L): C 177.495 177.495 177.156 0.339 RESID 226 (L): CA 55.599 55.599 55.186 0.413 RESID 226 (L): CB 41.281 41.281 41.782 -0.501 RESID 226 (L): H 8.015 8.015 8.134 -0.119 RESID 227 (S): N 120.320 120.320 117.022 3.298 RESID 227 (S): HA 4.600 4.600 4.582 0.018 RESID 227 (S): C 175.492 175.492 175.388 0.104 RESID 227 (S): CA 57.239 57.239 57.083 0.156 RESID 227 (S): CB 66.278 66.278 65.220 1.058 RESID 227 (S): H 9.654 9.654 8.175 1.479 RESID 228 (Q): N 127.511 127.511 125.346 2.165 RESID 228 (Q): HA 4.694 4.694 3.976 0.718 RESID 228 (Q): H 8.248 8.248 8.974 -0.726 RESID 229 (D): N 124.358 124.358 118.363 5.995 RESID 229 (D): HA 4.374 4.374 4.326 0.048 RESID 229 (D): C 178.793 178.793 178.285 0.508 RESID 229 (D): CA 58.142 58.142 57.904 0.238 RESID 229 (D): CB 43.242 43.242 40.340 2.902 RESID 229 (D): H 8.138 8.138 8.651 -0.513 RESID 230 (D): N 119.694 119.694 120.231 -0.537 RESID 230 (D): HA 4.422 4.422 4.510 -0.088 RESID 230 (D): C 177.736 177.736 178.035 -0.299 RESID 230 (D): CA 57.922 57.922 56.670 1.252 RESID 230 (D): CB 43.236 43.236 40.998 2.239 RESID 230 (D): H 7.393 7.393 7.580 -0.187 RESID 231 (I): N 120.364 120.364 120.309 0.055 RESID 231 (I): HA 3.665 3.665 3.781 -0.116 RESID 231 (I): C 177.631 177.631 177.999 -0.368 RESID 231 (I): CA 65.499 65.499 65.181 0.318 RESID 231 (I): CB 38.513 38.513 38.093 0.420 RESID 231 (I): H 8.115 8.115 7.994 0.121 RESID 232 (K): N 119.156 119.156 120.190 -1.034 RESID 232 (K): HA 4.114 4.114 4.032 0.082 RESID 232 (K): C 180.574 180.574 179.082 1.492 RESID 232 (K): CA 59.560 59.560 59.868 -0.308 RESID 232 (K): CB 31.797 31.797 31.620 0.177 RESID 232 (K): H 8.607 8.607 8.401 0.206 RESID 233 (G): N 106.425 106.425 107.985 -1.560 RESID 233 (G): C 176.098 176.098 175.861 0.237 RESID 233 (G): CA 47.637 47.637 46.765 0.872 RESID 233 (G): H 8.075 8.075 7.670 0.405 RESID 234 (I): N 125.119 125.119 121.803 3.316 RESID 234 (I): C 178.231 178.231 177.194 1.037 RESID 234 (I): CA 61.593 61.593 63.291 -1.698 RESID 234 (I): CB 37.546 37.546 38.078 -0.532 RESID 234 (I): H 8.539 8.539 7.442 1.097 RESID 235 (Q): N 122.877 122.877 119.550 3.327 RESID 235 (Q): HA 4.357 4.357 3.992 0.365 RESID 235 (Q): C 180.105 180.105 178.505 1.600 RESID 235 (Q): CA 57.887 57.887 59.627 -1.740 RESID 235 (Q): CB 27.537 27.537 28.604 -1.067 RESID 235 (Q): H 8.296 8.296 8.456 -0.160 RESID 236 (K): N 123.678 123.678 119.261 4.417 RESID 236 (K): HA 4.082 4.082 4.253 -0.171 RESID 236 (K): C 178.169 178.169 178.032 0.137 RESID 236 (K): CA 59.376 59.376 58.929 0.447 RESID 236 (K): CB 31.978 31.978 32.094 -0.116 RESID 236 (K): H 8.024 8.024 7.791 0.233 RESID 237 (L): N 116.873 116.873 120.024 -3.151 RESID 237 (L): HA 3.987 3.987 4.219 -0.232 RESID 237 (L): C 177.893 177.893 177.503 0.390 RESID 237 (L): CA 57.439 57.439 56.364 1.075 RESID 237 (L): CB 43.613 43.613 41.704 1.909 RESID 237 (L): H 6.888 6.888 7.253 -0.365 RESID 238 (Y): N 112.237 112.237 116.040 -3.803 RESID 238 (Y): HA 4.651 4.651 4.398 0.253 RESID 238 (Y): C 176.082 176.082 177.176 -1.094 RESID 238 (Y): CA 59.636 59.636 60.075 -0.439 RESID 238 (Y): CB 41.398 41.398 39.918 1.480 RESID 238 (Y): H 7.445 7.445 8.584 -1.139 RESID 239 (G): N 110.906 110.906 105.537 5.369 RESID 239 (G): C 171.269 171.269 172.975 -1.706 RESID 239 (G): CA 43.886 43.886 45.128 -1.242 RESID 239 (G): H 8.443 8.443 8.074 0.369 RESID 240 (K): N 114.281 114.281 122.448 -8.167 RESID 240 (K): HA 4.738 4.738 4.645 0.093 RESID 240 (K): C 177.527 177.527 176.114 1.413 RESID 240 (K): CA 54.958 54.958 55.367 -0.409 RESID 240 (K): CB 34.275 34.275 34.847 -0.572 RESID 240 (K): H 7.873 7.873 8.452 -0.579 RESID 241 (R): N 123.758 123.758 119.824 3.934 RESID 241 (R): HA 3.997 3.997 4.538 -0.541 RESID 241 (R): C 176.026 176.026 175.822 0.204 RESID 241 (R): CA 57.492 57.492 55.620 1.872 RESID 241 (R): CB 30.371 30.371 31.243 -0.872 RESID 241 (R): H 7.742 7.742 8.400 -0.658 RESID 246 (K): HA 4.340 4.340 4.599 -0.259 RESID 246 (K): C 175.403 175.403 175.003 0.400 RESID 246 (K): CA 56.509 56.509 55.456 1.053 RESID 246 (K): CB 32.858 32.858 33.617 -0.758 N HA C CA CB H RESID 3 (E): 0.023 -0.609 -1.310 -0.126 -0.179 -0.272 RESID 4 (A): 1.129 0.415 -0.914 -0.164 0.497 -0.465 RESID 5 (G): 0.722 ----- -0.648 1.750 ----- -0.266 RESID 6 (G): 0.521 ----- 0.333 -0.078 ----- 0.381 RESID 7 (M): -0.494 0.030 0.214 -0.158 -1.562 0.147 RESID 8 (S): 2.656 -0.378 -0.706 0.481 0.734 0.443 RESID 9 (E): 1.633 0.149 -0.173 0.116 -0.320 -0.020 RESID 10 (L): 0.498 ----- 0.242 -0.795 -0.524 0.259 RESID 11 (Q): 1.798 0.152 -0.086 -0.209 -0.740 0.214 RESID 12 (W): 0.190 0.112 1.431 0.473 -0.387 0.451 RESID 13 (E): 2.654 ----- 0.398 -0.310 -0.339 0.056 RESID 14 (Q): 2.264 0.226 1.294 0.389 -0.459 0.433 RESID 15 (A): 2.431 0.743 0.082 0.140 0.885 1.167 RESID 16 (Q): 0.449 -0.153 -0.339 1.399 0.042 0.986 RESID 17 (D): -0.124 0.109 -0.982 0.555 0.987 0.067 RESID 18 (Y): 3.545 0.042 0.476 1.880 1.923 -0.414 RESID 19 (L): -0.325 -0.111 2.874 0.327 -1.343 1.299 RESID 20 (K): 5.556 -0.012 0.036 0.946 -0.091 1.407 RESID 21 (R): 1.196 -0.432 0.158 0.821 0.225 0.308 RESID 22 (F): -7.449 0.473 0.030 -1.697 -0.586 0.255 RESID 23 (Y): -0.535 ----- -3.091 -0.702 -1.457 0.088 RESID 24 (L): 1.456 -0.354 1.872 0.181 -8.257 -0.649 RESID 25 (Y): 0.543 -0.377 0.007 0.991 -0.778 -0.168 RESID 26 (D): 2.173 -0.555 -1.496 -1.117 0.404 -0.379 RESID 27 (S): ----- ----- -0.634 -0.826 -0.341 ----- RESID 28 (E): -0.002 0.116 0.001 -1.119 0.485 -0.423 RESID 29 (T): 0.727 0.058 0.678 -1.321 0.365 -0.126 RESID 30 (K): ----- 0.176 ----- ----- ----- 0.735 RESID 31 (N): ----- -0.292 ----- ----- -1.906 ----- RESID 32 (A): 0.760 0.127 -0.678 -1.081 -0.258 -0.311 RESID 33 (N): 0.818 0.090 -0.997 -1.315 0.356 -0.086 RESID 34 (S): 1.006 0.212 -1.063 -1.027 1.081 -0.099 RESID 35 (L): 2.337 -0.529 0.026 0.189 -1.328 -0.059 RESID 36 (E): 0.637 -0.046 -0.572 0.227 0.304 0.323 RESID 37 (A): -1.692 0.025 1.747 0.323 0.005 0.239 RESID 38 (K): 0.373 0.234 -0.909 -1.064 -0.838 0.226 RESID 39 (L): 2.117 -0.002 0.117 0.154 -0.873 0.306 RESID 40 (K): -0.539 0.754 1.060 -0.180 -0.522 0.264 RESID 41 (E): 3.340 -0.047 -0.018 0.482 0.893 -0.085 RESID 42 (M): 3.627 -0.356 -0.686 1.199 -1.920 0.302 RESID 43 (Q): 0.970 -0.122 -1.319 0.440 -1.639 0.889 RESID 44 (K): 0.249 -0.192 1.034 1.814 0.152 0.652 RESID 45 (F): 3.556 -0.533 0.951 2.322 0.501 0.891 RESID 46 (F): -3.018 0.042 -1.974 1.152 -0.672 0.091 RESID 47 (G): 3.499 ----- 0.492 1.829 ----- -0.267 RESID 48 (L): 2.454 0.205 -2.099 -1.848 0.587 1.134 RESID 49 (P): ----- -0.141 -0.083 -0.554 -0.788 ----- RESID 50 (I): 8.421 0.054 0.940 -1.069 -0.677 0.670 RESID 51 (T): -1.736 0.058 1.426 0.566 0.461 0.214 RESID 52 (G): 2.778 ----- -3.872 0.786 ----- 0.931 RESID 53 (M): -2.663 -0.541 0.108 -1.377 0.577 0.400 RESID 54 (L): -0.153 -0.705 0.200 -0.085 -0.358 -0.492 RESID 55 (N): -4.027 0.047 0.857 -2.056 1.460 -1.757 RESID 56 (S): 6.471 0.062 -0.075 -1.586 0.271 0.053 RESID 57 (R): 0.898 -0.261 0.535 -0.127 -1.023 -0.545 RESID 58 (V): -2.257 -0.244 -0.566 0.355 0.919 -0.313 RESID 59 (I): 1.265 -0.180 -0.763 0.146 -0.148 -0.701 RESID 60 (E): 0.275 -0.239 0.913 -0.248 -0.120 0.214 RESID 61 (I): 1.226 -0.484 1.922 1.062 -1.234 0.098 RESID 62 (M): 3.704 -0.844 -1.700 0.914 -1.633 0.655 RESID 63 (Q): 0.712 -0.050 0.485 -0.739 -0.360 -0.310 RESID 64 (K): 0.310 0.022 -0.236 1.496 -0.869 0.051 RESID 65 (P): ----- -2.037 -0.013 -0.110 -0.541 ----- RESID 66 (R): -9.308 -0.273 0.305 -1.825 3.102 -0.568 RESID 67 (C): 4.189 -0.192 1.321 1.085 -1.938 -0.399 RESID 68 (G): 5.830 ----- -0.894 1.787 ----- 0.484 RESID 69 (V): 7.951 -0.363 -0.513 3.031 -0.293 1.785 RESID 70 (P): ----- 0.746 -1.016 0.897 -0.293 ----- RESID 71 (D): 1.604 0.051 -0.118 2.322 -1.806 0.314 RESID 72 (V): -3.916 0.035 0.441 -1.346 -0.534 -0.616 RESID 73 (A): -1.408 -0.282 1.094 0.622 -0.872 0.329 RESID 74 (E): 1.795 -0.533 1.571 0.480 -2.097 -0.427 RESID 75 (Y): 0.079 0.284 0.942 -1.467 -0.154 -0.618 RESID 76 (S): 1.949 -0.413 -0.693 -0.427 0.832 -0.750 RESID 77 (L): 5.418 0.812 0.606 -0.894 1.747 -0.154 RESID 78 (F): 5.614 0.688 0.226 -1.583 2.883 -0.148 RESID 79 (P): ----- 0.149 0.022 1.795 -0.784 ----- RESID 80 (N): -1.472 -0.002 -0.604 -0.353 1.186 -0.377 RESID 81 (S): ----- 0.330 ----- -1.023 -0.511 ----- RESID 82 (P): ----- 0.151 -2.091 -1.220 -0.804 ----- RESID 83 (K): -4.449 -0.319 -1.436 -1.191 0.787 -0.140 RESID 84 (W): 1.202 -0.513 -0.194 -0.758 0.412 -0.377 RESID 85 (T): -2.386 0.160 -0.092 -0.043 -0.433 0.105 RESID 86 (S): -0.874 0.124 -0.916 -1.257 0.479 -0.307 RESID 87 (K): -0.090 0.071 ----- 0.097 -0.353 -0.244 RESID 88 (V): 1.239 0.221 0.766 0.589 -0.441 0.171 RESID 89 (V): 4.872 0.109 0.670 0.634 0.360 0.501 RESID 90 (T): 1.580 0.259 0.967 -0.192 -0.040 0.857 RESID 91 (Y): 2.646 0.041 -1.637 -0.601 1.032 0.354 RESID 92 (R): 0.266 0.083 -0.584 0.189 0.028 -0.580 RESID 93 (I): 0.595 0.208 -0.924 1.228 0.635 0.075 RESID 94 (V): -1.650 -0.155 -0.873 -0.016 0.624 0.633 RESID 95 (S): 0.769 -0.059 -2.019 -0.642 -0.142 -0.186 RESID 96 (Y): -2.642 -0.385 0.656 2.223 1.603 -0.029 RESID 97 (T): ----- ----- ----- -2.281 -1.994 ----- RESID 98 (R): 3.308 0.252 1.262 -1.183 -0.483 0.414 RESID 99 (D): 3.067 -0.209 0.265 1.327 0.734 0.734 RESID 100 (L): -2.155 0.208 -0.656 -1.015 1.738 -0.454 RESID 102 (H): ----- -0.029 0.030 -0.568 -1.680 ----- RESID 103 (I): -2.901 0.289 0.067 -1.053 -0.165 0.061 RESID 104 (T): 1.953 0.026 -0.861 -0.605 -0.401 -0.839 RESID 105 (V): 2.323 0.286 -0.061 1.690 0.122 -0.636 RESID 106 (D): 0.316 -0.160 1.202 0.848 -0.545 0.711 RESID 107 (R): 1.720 0.043 0.961 0.943 0.818 0.410 RESID 108 (L): 0.915 0.123 -0.117 0.508 -0.013 1.041 RESID 109 (V): 3.503 -0.258 -0.483 0.877 -0.282 0.744 RESID 110 (S): -2.502 0.429 0.115 0.507 0.018 -0.236 RESID 111 (K): 0.655 0.065 0.148 0.606 0.074 0.421 RESID 112 (A): 3.710 -0.132 0.773 1.348 0.698 0.915 RESID 113 (L): -4.257 -0.232 1.988 -0.104 -1.286 -0.450 RESID 114 (N): -0.477 0.613 -0.024 -0.212 0.275 0.263 RESID 115 (M): 2.496 0.062 -0.161 0.468 -0.480 0.281 RESID 116 (W): -1.614 0.299 -0.266 0.471 1.641 -0.499 RESID 117 (G): -1.837 ----- -1.121 0.235 ----- 1.660 RESID 118 (K): -1.092 0.103 -0.037 0.107 -0.156 -0.044 RESID 119 (E): -3.165 0.349 2.498 -0.574 0.585 0.224 RESID 120 (I): -1.735 0.651 0.499 0.930 2.385 -0.107 RESID 121 (P): ----- 0.265 -2.238 -1.615 -2.380 ----- RESID 122 (L): 2.210 0.092 -2.392 -1.127 2.539 -0.755 RESID 123 (H): 5.892 -0.180 -0.239 -0.945 0.044 -0.510 RESID 124 (F): -1.374 0.543 0.707 -0.737 -1.006 -0.166 RESID 125 (R): 0.696 -0.104 -2.390 -0.533 -0.409 -0.239 RESID 126 (K): 5.684 -0.880 0.588 0.704 -0.763 -0.089 RESID 127 (V): 4.518 0.293 0.638 -1.581 2.342 0.656 RESID 128 (V): -1.255 0.213 -0.068 1.636 0.571 0.416 RESID 129 (W): -1.876 -0.141 -1.911 -0.958 2.502 0.152 RESID 130 (G): -2.993 ----- -0.495 0.044 ----- -0.397 RESID 131 (T): 0.435 -0.340 -0.620 2.213 -0.755 0.081 RESID 132 (A): 5.665 -0.060 -0.910 -1.354 1.520 -0.552 RESID 133 (D): 3.043 -0.160 0.302 0.618 -1.269 -0.291 RESID 134 (I): 4.060 -0.280 -0.843 -0.328 0.050 0.596 RESID 135 (M): 0.296 -0.269 0.582 1.404 -1.221 -0.982 RESID 136 (I): 1.074 0.577 -0.749 1.359 4.035 0.179 RESID 137 (G): -2.544 ----- -0.799 1.538 ----- 0.455 RESID 138 (F): 0.401 0.539 -0.435 -1.004 0.434 -0.665 RESID 139 (A): -2.025 0.165 -0.286 -1.206 1.486 0.318 RESID 140 (R): -0.233 0.334 -0.421 -0.117 0.145 -0.086 RESID 141 (G): -0.496 ----- 0.242 -0.650 ----- 0.611 RESID 142 (A): -5.114 0.180 -0.481 0.931 -0.353 0.629 RESID 143 (H): 3.719 0.791 -1.892 -1.190 -1.939 1.156 RESID 144 (G): 5.452 ----- 0.566 1.488 ----- -2.590 RESID 145 (D): -0.355 0.094 1.341 -1.311 1.043 -0.499 RESID 146 (S): 9.796 -0.226 -1.820 0.298 -0.835 -0.053 RESID 147 (Y): 1.285 0.555 -3.370 -4.285 0.641 -0.957 RESID 148 (P): ----- 0.556 1.438 1.299 -1.080 ----- RESID 149 (F): 2.535 ----- 1.057 -0.008 0.746 0.538 RESID 150 (D): -2.118 0.401 0.729 -0.993 2.225 -0.901 RESID 151 (G): 1.974 ----- -1.611 -0.246 ----- 0.598 RESID 152 (P): ----- -0.067 1.508 0.743 -0.656 ----- RESID 153 (G): 5.442 ----- 0.412 -0.877 ----- 3.364 RESID 154 (N): -2.374 -0.117 -0.373 2.101 -1.507 0.705 RESID 155 (T): 6.095 1.320 3.598 -1.576 2.826 1.028 RESID 156 (L): -2.690 0.321 -0.206 -0.520 1.357 0.113 RESID 157 (A): -0.317 0.524 0.691 -0.667 1.706 -0.139 RESID 158 (H): -6.599 -0.141 -2.162 2.112 -1.114 0.829 RESID 159 (A): -7.860 0.782 -1.478 0.704 2.672 -2.031 RESID 160 (F): -1.364 -0.150 -0.612 1.395 0.790 -0.231 RESID 161 (A): 0.619 -0.100 -0.367 1.766 -2.392 -0.215 RESID 162 (P): ----- -0.243 -1.867 2.048 2.273 ----- RESID 163 (G): -2.633 ----- -0.345 -0.318 ----- -1.803 RESID 165 (G): -4.652 ----- 1.478 -1.696 ----- 0.750 RESID 166 (L): ----- -0.046 -1.025 0.130 -0.486 ----- RESID 167 (G): -1.004 ----- 1.162 2.275 ----- 0.338 RESID 168 (G): 12.005 ----- -2.159 1.704 ----- -0.833 RESID 169 (D): 2.980 ----- 0.322 1.928 -2.637 0.562 RESID 170 (A): -0.293 0.487 -0.132 0.229 0.834 -0.035 RESID 171 (H): -0.437 0.661 -0.664 -2.459 1.971 1.002 RESID 172 (F): 0.520 0.018 -0.252 0.302 0.858 0.194 RESID 173 (D): 1.229 -0.973 1.003 1.073 -0.397 -0.706 RESID 174 (E): 5.487 ----- -0.556 -1.647 1.027 0.894 RESID 175 (D): -1.295 0.147 -0.403 -0.004 -0.801 0.109 RESID 176 (E): -2.150 ----- -0.970 -2.251 -4.427 -1.167 RESID 177 (R): 3.492 0.221 0.158 -1.094 -1.320 -0.604 RESID 178 (W): 4.959 -0.246 -0.029 0.734 -1.038 0.190 RESID 179 (T): -0.808 0.253 0.446 -2.099 1.745 0.241 RESID 180 (D): -2.718 -0.559 -2.127 -2.014 -0.429 -0.411 RESID 181 (G): 1.286 ----- -1.057 1.137 ----- -0.041 RESID 182 (S): 0.372 0.006 -0.725 0.225 0.124 0.476 RESID 183 (S): 2.276 -0.113 -1.697 0.642 2.256 0.008 RESID 184 (L): 3.909 -0.115 -0.472 -0.341 -0.431 0.208 RESID 185 (G): 2.085 ----- -1.311 0.655 ----- 0.507 RESID 186 (I): 1.340 -0.395 -0.941 -0.447 0.306 0.702 RESID 187 (N): 0.163 -0.611 -1.237 0.995 0.577 0.283 RESID 188 (F): 3.477 0.167 -2.075 -0.553 -0.135 0.863 RESID 189 (L): 0.074 -0.366 0.731 -0.125 -1.322 0.159 RESID 190 (Y): ----- -0.009 -0.356 -0.026 2.607 ----- RESID 191 (A): -1.007 0.204 1.288 0.848 0.580 -1.007 RESID 192 (A): 0.003 -0.016 -0.962 -0.380 -2.039 0.752 RESID 193 (T): 3.131 -0.214 ----- 2.001 -0.676 0.502 RESID 194 (H): -1.653 -0.025 -0.654 1.539 -2.121 0.254 RESID 195 (A): -1.201 0.256 ----- 1.142 0.108 0.252 RESID 196 (L): -2.889 0.035 -1.988 -1.153 -1.361 -0.188 RESID 197 (G): 2.138 ----- 3.401 0.877 ----- -0.798 RESID 198 (H): 2.606 0.324 1.668 1.020 -1.758 -0.145 RESID 199 (S): 3.622 -0.021 -0.907 -2.727 0.646 0.143 RESID 200 (L): -1.653 ----- 0.622 0.546 0.390 0.003 RESID 201 (G): 1.225 ----- -1.049 -1.088 ----- 0.317 RESID 202 (M): -1.308 0.147 0.549 -2.241 -0.511 0.886 RESID 203 (G): -1.354 ----- 0.349 -0.680 ----- -0.048 RESID 204 (H): -2.893 0.928 -0.430 -1.440 -0.643 -0.064 RESID 205 (S): 2.254 0.012 -1.102 -2.578 -0.176 -1.014 RESID 206 (S): 1.096 -1.191 -0.763 4.365 0.024 -0.663 RESID 207 (D): 3.158 0.172 -1.197 -1.665 -0.727 0.323 RESID 208 (P): ----- 0.209 2.097 -0.828 -0.282 ----- RESID 209 (N): 3.175 -0.022 0.895 2.101 0.959 0.453 RESID 210 (A): 2.132 -0.393 1.058 1.121 -1.530 1.034 RESID 211 (V): 8.431 0.465 3.144 0.111 -1.173 2.754 RESID 212 (M): -1.505 ----- 1.755 -0.788 -4.380 0.218 RESID 213 (Y): 5.055 1.341 2.795 0.033 0.659 0.610 RESID 214 (P): ----- -0.727 0.627 1.760 1.187 ----- RESID 215 (T): -8.417 0.248 -0.547 -1.970 0.996 -0.886 RESID 216 (Y): 3.830 0.042 0.259 -0.591 2.224 1.002 RESID 217 (G): 2.653 ----- -0.788 -0.312 ----- -0.810 RESID 218 (N): -3.700 0.053 -1.037 -1.499 -0.287 -0.015 RESID 219 (G): 0.572 ----- 0.070 0.168 ----- -0.321 RESID 220 (D): 1.945 ----- ----- ----- ----- -0.074 RESID 221 (P): ----- ----- -0.075 -5.459 -1.318 ----- RESID 222 (Q): -4.758 0.264 0.068 -1.162 0.902 -0.609 RESID 223 (N): 1.781 0.159 -0.754 -0.731 -1.161 -0.166 RESID 224 (F): -0.159 0.260 -0.683 0.151 1.361 -0.837 RESID 225 (K): -4.088 0.649 -0.064 -0.123 -0.533 -0.467 RESID 226 (L): -1.756 0.091 0.339 0.413 -0.501 -0.119 RESID 227 (S): 3.298 0.018 0.104 0.156 1.058 1.479 RESID 228 (Q): 2.165 0.718 ----- ----- ----- -0.726 RESID 229 (D): 5.995 0.048 0.508 0.238 2.902 -0.513 RESID 230 (D): -0.537 -0.088 -0.299 1.252 2.239 -0.187 RESID 231 (I): 0.055 -0.116 -0.368 0.318 0.420 0.121 RESID 232 (K): -1.034 0.082 1.492 -0.308 0.177 0.206 RESID 233 (G): -1.560 ----- 0.237 0.872 ----- 0.405 RESID 234 (I): 3.316 ----- 1.037 -1.698 -0.532 1.097 RESID 235 (Q): 3.327 0.365 1.600 -1.740 -1.067 -0.160 RESID 236 (K): 4.417 -0.171 0.137 0.447 -0.116 0.233 RESID 237 (L): -3.151 -0.232 0.390 1.075 1.909 -0.365 RESID 238 (Y): -3.803 0.253 -1.094 -0.439 1.480 -1.139 RESID 239 (G): 5.369 ----- -1.706 -1.242 ----- 0.369 RESID 240 (K): -8.167 0.093 1.413 -0.409 -0.572 -0.579 RESID 241 (R): 3.934 -0.541 0.204 1.872 -0.872 -0.658 RESID 246 (K): ----- -0.259 0.400 1.053 -0.758 ----- DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 217 Average Difference: -0.754 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 249 Average Difference: -0.028 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 1.161 ppm Count: 230 Average Difference: 0.093 +/- 1.159 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 235 Average Difference: 0.006 +/- 1.267 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 211 Average Difference: 0.036 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 218 Average Difference: -0.074 +/- 0.694 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.538 -0.231 RESID 2 (Q): C 176.492 176.492 176.092 0.400 RESID 2 (Q): CA 56.749 56.749 56.001 0.749 RESID 2 (Q): CB 28.654 28.654 29.455 -0.801 RESID 3 (E): N 121.668 121.668 120.407 1.261 RESID 3 (E): HA 3.789 3.789 4.418 -0.629 RESID 3 (E): C 176.278 176.278 177.496 -1.218 RESID 3 (E): CA 57.059 57.059 57.216 -0.157 RESID 3 (E): CB 29.691 29.691 29.842 -0.151 RESID 3 (E): H 8.331 8.331 8.598 -0.267 RESID 4 (A): N 124.493 124.493 123.777 0.716 RESID 4 (A): HA 4.510 4.510 4.261 0.249 RESID 4 (A): C 178.428 178.428 180.123 -1.695 RESID 4 (A): CA 54.677 54.677 54.487 0.190 RESID 4 (A): CB 18.709 18.709 18.124 0.585 RESID 4 (A): H 8.131 8.131 8.373 -0.242 RESID 5 (G): N 108.204 108.204 108.122 0.082 RESID 5 (G): C 174.858 174.858 175.469 -0.611 RESID 5 (G): CA 47.661 47.661 46.150 1.511 RESID 5 (G): H 8.279 8.279 8.613 -0.334 RESID 6 (G): N 108.820 108.820 108.109 0.711 RESID 6 (G): C 174.189 174.189 173.642 0.547 RESID 6 (G): CA 44.413 44.413 44.365 0.048 RESID 6 (G): H 8.246 8.246 7.765 0.481 RESID 7 (M): N 119.938 119.938 120.899 -0.961 RESID 7 (M): HA 4.659 4.659 4.591 0.068 RESID 7 (M): C 176.191 176.191 176.103 0.088 RESID 7 (M): CA 54.799 54.799 55.874 -1.075 RESID 7 (M): CB 33.046 33.046 34.171 -1.125 RESID 7 (M): H 8.005 8.005 7.783 0.222 RESID 8 (S): N 118.919 118.919 115.984 2.935 RESID 8 (S): HA 4.239 4.239 4.803 -0.564 RESID 8 (S): C 174.949 174.949 175.770 -0.821 RESID 8 (S): CA 58.160 58.160 56.962 1.198 RESID 8 (S): CB 65.440 65.440 65.053 0.387 RESID 8 (S): H 8.731 8.731 8.331 0.400 RESID 9 (E): N 122.442 122.442 123.144 -0.702 RESID 9 (E): HA 4.321 4.321 4.149 0.172 RESID 9 (E): C 178.604 178.604 178.415 0.189 RESID 9 (E): CA 59.467 59.467 59.026 0.441 RESID 9 (E): CB 29.176 29.176 29.349 -0.173 RESID 9 (E): H 8.901 8.901 9.038 -0.137 RESID 10 (L): N 120.568 120.568 121.971 -1.403 RESID 10 (L): C 179.307 179.307 178.749 0.558 RESID 10 (L): CA 57.480 57.480 57.494 -0.014 RESID 10 (L): CB 41.575 41.575 41.883 -0.308 RESID 10 (L): H 8.020 8.020 8.065 -0.045 RESID 11 (Q): N 119.930 119.930 118.897 1.033 RESID 11 (Q): HA 4.134 4.134 4.083 0.051 RESID 11 (Q): C 178.330 178.330 178.291 0.039 RESID 11 (Q): CA 58.818 58.818 58.902 -0.084 RESID 11 (Q): CB 27.864 27.864 28.451 -0.587 RESID 11 (Q): H 7.811 7.811 7.667 0.144 RESID 12 (W): N 121.031 121.031 121.976 -0.945 RESID 12 (W): HA 4.414 4.414 4.469 -0.055 RESID 12 (W): C 178.874 178.874 178.273 0.601 RESID 12 (W): CA 60.507 60.507 60.685 -0.179 RESID 12 (W): CB 29.387 29.387 29.403 -0.016 RESID 12 (W): H 8.205 8.205 7.686 0.519 RESID 13 (E): N 121.877 121.877 119.039 2.838 RESID 13 (E): C 179.425 179.425 179.258 0.167 RESID 13 (E): CA 60.037 60.037 59.798 0.239 RESID 13 (E): CB 28.922 28.922 29.696 -0.774 RESID 13 (E): H 8.434 8.434 8.455 -0.021 RESID 14 (Q): N 120.449 120.449 118.461 1.988 RESID 14 (Q): HA 4.238 4.238 3.918 0.320 RESID 14 (Q): C 179.210 179.210 178.236 0.974 RESID 14 (Q): CA 58.882 58.882 58.579 0.303 RESID 14 (Q): CB 27.750 27.750 28.563 -0.813 RESID 14 (Q): H 8.124 8.124 8.318 -0.194 RESID 15 (A): N 123.114 123.114 121.706 1.408 RESID 15 (A): HA 4.390 4.390 4.127 0.263 RESID 15 (A): C 179.352 179.352 179.184 0.168 RESID 15 (A): CA 54.965 54.965 55.934 -0.969 RESID 15 (A): CB 18.663 18.663 18.098 0.566 RESID 15 (A): H 8.344 8.344 7.792 0.552 RESID 16 (Q): N 117.718 117.718 117.671 0.047 RESID 16 (Q): HA 3.782 3.782 4.005 -0.223 RESID 16 (Q): C 177.719 177.719 178.135 -0.416 RESID 16 (Q): CA 60.281 60.281 59.256 1.025 RESID 16 (Q): CB 28.536 28.536 28.469 0.067 RESID 16 (Q): H 8.500 8.500 8.046 0.454 RESID 17 (D): N 120.040 120.040 119.910 0.130 RESID 17 (D): HA 4.536 4.536 4.359 0.177 RESID 17 (D): C 177.630 177.630 178.612 -0.982 RESID 17 (D): CA 57.805 57.805 57.553 0.252 RESID 17 (D): CB 41.864 41.864 40.691 1.173 RESID 17 (D): H 7.871 7.871 7.441 0.430 RESID 18 (Y): N 122.465 122.465 119.394 3.071 RESID 18 (Y): HA 4.190 4.190 4.098 0.092 RESID 18 (Y): C 178.439 178.439 177.993 0.446 RESID 18 (Y): CA 61.846 61.846 60.996 0.850 RESID 18 (Y): CB 39.940 39.940 38.398 1.542 RESID 18 (Y): H 8.244 8.244 8.210 0.034 RESID 19 (L): N 117.635 117.635 118.977 -1.342 RESID 19 (L): HA 4.132 4.132 4.425 -0.293 RESID 19 (L): C 180.940 180.940 178.801 2.139 RESID 19 (L): CA 57.505 57.505 56.935 0.570 RESID 19 (L): CB 40.598 40.598 41.877 -1.279 RESID 19 (L): H 8.713 8.713 8.093 0.620 RESID 20 (K): N 124.594 124.594 120.094 4.500 RESID 20 (K): HA 4.084 4.084 4.021 0.063 RESID 20 (K): C 178.387 178.387 179.039 -0.652 RESID 20 (K): CA 59.805 59.805 59.192 0.613 RESID 20 (K): CB 32.456 32.456 32.253 0.203 RESID 20 (K): H 8.815 8.815 7.622 1.193 RESID 21 (R): N 117.535 117.535 117.990 -0.455 RESID 21 (R): HA 3.719 3.719 4.127 -0.408 RESID 21 (R): C 178.498 178.498 178.550 -0.052 RESID 21 (R): CA 59.244 59.244 58.401 0.843 RESID 21 (R): CB 29.441 29.441 29.372 0.069 RESID 21 (R): H 7.810 7.810 7.632 0.178 RESID 22 (F): N 112.113 112.113 118.013 -5.900 RESID 22 (F): HA 4.911 4.911 4.481 0.430 RESID 22 (F): C 174.875 174.875 175.156 -0.281 RESID 22 (F): CA 57.475 57.475 59.066 -1.591 RESID 22 (F): CB 39.169 39.169 39.418 -0.249 RESID 22 (F): H 8.010 8.010 7.532 0.478 RESID 23 (Y): N 116.187 116.187 119.209 -3.022 RESID 23 (Y): C 173.455 173.455 174.731 -1.276 RESID 23 (Y): CA 58.427 58.427 57.305 1.122 RESID 23 (Y): CB 39.529 39.529 38.372 1.157 RESID 23 (Y): H 7.680 7.680 7.495 0.185 RESID 24 (L): N 115.570 115.570 116.528 -0.958 RESID 24 (L): HA 4.150 4.150 3.978 0.172 RESID 24 (L): C 176.661 176.661 175.131 1.530 RESID 24 (L): CA 56.152 56.152 55.412 0.740 RESID 24 (L): CB 36.863 36.863 40.951 -4.088 RESID 24 (L): H 7.238 7.238 7.427 -0.189 RESID 25 (Y): N 119.901 119.901 122.898 -2.997 RESID 25 (Y): HA 4.359 4.359 4.718 -0.359 RESID 25 (Y): C 173.784 173.784 174.604 -0.820 RESID 25 (Y): CA 58.247 58.247 57.744 0.503 RESID 25 (Y): CB 39.079 39.079 38.775 0.304 RESID 25 (Y): H 7.845 7.845 8.438 -0.593 RESID 26 (D): N 129.338 129.338 125.255 4.083 RESID 26 (D): HA 4.451 4.451 5.050 -0.599 RESID 26 (D): C 175.282 175.282 176.342 -1.060 RESID 26 (D): CA 52.433 52.433 53.562 -1.129 RESID 26 (D): CB 41.249 41.249 43.310 -2.061 RESID 26 (D): H 8.108 8.108 8.361 -0.253 RESID 27 (S): C 175.204 175.204 176.107 -0.903 RESID 27 (S): CA 59.424 59.424 60.088 -0.664 RESID 27 (S): CB 63.535 63.535 63.794 -0.259 RESID 28 (E): N 122.058 122.058 122.168 -0.110 RESID 28 (E): HA 4.325 4.325 4.156 0.169 RESID 28 (E): C 177.073 177.073 177.383 -0.310 RESID 28 (E): CA 57.212 57.212 58.425 -1.213 RESID 28 (E): CB 29.570 29.570 29.473 0.097 RESID 28 (E): H 8.255 8.255 8.748 -0.493 RESID 29 (T): N 114.161 114.161 112.770 1.391 RESID 29 (T): HA 4.260 4.260 4.293 -0.033 RESID 29 (T): C 174.591 174.591 173.375 1.216 RESID 29 (T): CA 61.976 61.976 62.733 -0.757 RESID 29 (T): CB 69.385 69.385 69.006 0.379 RESID 29 (T): H 7.498 7.498 7.644 -0.146 RESID 30 (K): HA 4.218 4.218 4.248 -0.030 RESID 30 (K): H 8.218 8.218 7.659 0.559 RESID 31 (N): HA 4.424 4.424 4.686 -0.262 RESID 31 (N): CB 39.133 39.133 40.871 -1.738 RESID 32 (A): N 126.484 126.484 123.113 3.371 RESID 32 (A): HA 4.296 4.296 4.265 0.031 RESID 32 (A): C 178.012 178.012 178.635 -0.623 RESID 32 (A): CA 53.760 53.760 54.412 -0.652 RESID 32 (A): CB 18.770 18.770 19.137 -0.367 RESID 32 (A): H 8.411 8.411 8.701 -0.290 RESID 33 (N): N 116.885 116.885 116.881 0.004 RESID 33 (N): HA 4.698 4.698 4.528 0.170 RESID 33 (N): C 176.240 176.240 176.499 -0.259 RESID 33 (N): CA 54.187 54.187 55.835 -1.648 RESID 33 (N): CB 38.585 38.585 38.794 -0.208 RESID 33 (N): H 8.309 8.309 8.235 0.074 RESID 34 (S): N 116.836 116.836 115.156 1.680 RESID 34 (S): HA 4.544 4.544 4.229 0.315 RESID 34 (S): C 175.253 175.253 176.077 -0.824 RESID 34 (S): CA 59.583 59.583 60.956 -1.373 RESID 34 (S): CB 63.919 63.919 62.366 1.553 RESID 34 (S): H 8.115 8.115 8.318 -0.203 RESID 35 (L): N 125.355 125.355 123.506 1.849 RESID 35 (L): HA 3.576 3.576 3.975 -0.399 RESID 35 (L): C 177.973 177.973 178.054 -0.081 RESID 35 (L): CA 58.497 58.497 58.332 0.165 RESID 35 (L): CB 40.692 40.692 41.670 -0.978 RESID 35 (L): H 8.312 8.312 7.526 0.786 RESID 36 (E): N 119.201 119.201 119.643 -0.442 RESID 36 (E): HA 3.914 3.914 3.902 0.012 RESID 36 (E): C 178.141 178.141 178.527 -0.386 RESID 36 (E): CA 59.659 59.659 59.860 -0.201 RESID 36 (E): CB 29.313 29.313 29.268 0.045 RESID 36 (E): H 8.225 8.225 7.891 0.334 RESID 37 (A): N 120.746 120.746 121.116 -0.370 RESID 37 (A): HA 4.079 4.079 3.918 0.161 RESID 37 (A): C 181.485 181.485 179.353 2.132 RESID 37 (A): CA 55.459 55.459 55.235 0.224 RESID 37 (A): CB 18.167 18.167 18.334 -0.167 RESID 37 (A): H 7.917 7.917 7.604 0.313 RESID 38 (K): N 119.326 119.326 120.292 -0.966 RESID 38 (K): HA 4.331 4.331 4.018 0.313 RESID 38 (K): C 177.946 177.946 178.849 -0.903 RESID 38 (K): CA 57.704 57.704 58.518 -0.814 RESID 38 (K): CB 31.800 31.800 32.202 -0.402 RESID 38 (K): H 8.216 8.216 7.964 0.252 RESID 39 (L): N 122.736 122.736 119.212 3.524 RESID 39 (L): HA 3.941 3.941 3.953 -0.012 RESID 39 (L): C 178.819 178.819 178.625 0.194 RESID 39 (L): CA 58.081 58.081 58.161 -0.080 RESID 39 (L): CB 40.628 40.628 41.293 -0.665 RESID 39 (L): H 8.666 8.666 8.568 0.098 RESID 40 (K): N 118.411 118.411 120.715 -2.304 RESID 40 (K): HA 4.638 4.638 4.228 0.410 RESID 40 (K): C 179.329 179.329 179.126 0.203 RESID 40 (K): CA 60.133 60.133 59.835 0.298 RESID 40 (K): CB 31.785 31.785 32.367 -0.582 RESID 40 (K): H 8.227 8.227 7.947 0.280 RESID 41 (E): N 121.329 121.329 118.512 2.817 RESID 41 (E): HA 4.093 4.093 4.142 -0.049 RESID 41 (E): C 178.989 178.989 179.083 -0.094 RESID 41 (E): CA 59.760 59.760 58.970 0.790 RESID 41 (E): CB 29.836 29.836 29.315 0.521 RESID 41 (E): H 7.718 7.718 7.749 -0.031 RESID 42 (M): N 123.817 123.817 121.332 2.485 RESID 42 (M): HA 4.107 4.107 4.282 -0.175 RESID 42 (M): C 177.719 177.719 178.265 -0.546 RESID 42 (M): CA 59.912 59.912 58.656 1.256 RESID 42 (M): CB 30.506 30.506 32.600 -2.094 RESID 42 (M): H 7.657 7.657 7.870 -0.213 RESID 43 (Q): N 119.998 119.998 118.780 1.218 RESID 43 (Q): HA 3.805 3.805 3.913 -0.108 RESID 43 (Q): C 177.604 177.604 178.830 -1.226 RESID 43 (Q): CA 59.965 59.965 59.676 0.289 RESID 43 (Q): CB 26.555 26.555 28.531 -1.976 RESID 43 (Q): H 8.910 8.910 8.646 0.264 RESID 44 (K): N 119.165 119.165 118.360 0.805 RESID 44 (K): HA 4.055 4.055 4.220 -0.165 RESID 44 (K): C 179.991 179.991 178.746 1.245 RESID 44 (K): CA 59.561 59.561 58.157 1.404 RESID 44 (K): CB 32.298 32.298 32.285 0.013 RESID 44 (K): H 8.507 8.507 7.693 0.814 RESID 45 (F): N 123.602 123.602 120.250 3.352 RESID 45 (F): HA 3.901 3.901 4.305 -0.404 RESID 45 (F): C 177.606 177.606 176.374 1.232 RESID 45 (F): CA 63.034 63.034 60.429 2.605 RESID 45 (F): CB 39.866 39.866 39.130 0.736 RESID 45 (F): H 8.445 8.445 7.563 0.882 RESID 46 (F): N 112.715 112.715 115.368 -2.653 RESID 46 (F): HA 4.597 4.597 4.523 0.074 RESID 46 (F): C 175.285 175.285 177.072 -1.787 RESID 46 (F): CA 60.675 60.675 59.845 0.830 RESID 46 (F): CB 39.459 39.459 40.218 -0.759 RESID 46 (F): H 8.272 8.272 8.133 0.139 RESID 47 (G): N 110.438 110.438 107.009 3.429 RESID 47 (G): C 174.935 174.935 174.440 0.495 RESID 47 (G): CA 47.011 47.011 45.221 1.790 RESID 47 (G): H 7.926 7.926 8.016 -0.090 RESID 48 (L): N 121.830 121.830 119.386 2.444 RESID 48 (L): HA 4.924 4.924 4.680 0.244 RESID 48 (L): C 174.009 174.009 175.914 -1.905 RESID 48 (L): CA 51.835 51.835 53.572 -1.738 RESID 48 (L): CB 41.463 41.463 40.804 0.659 RESID 48 (L): H 8.762 8.762 7.614 1.148 RESID 49 (P): HA 4.238 4.238 4.383 -0.145 RESID 49 (P): C 176.874 176.874 176.773 0.101 RESID 49 (P): CA 63.518 63.518 63.845 -0.327 RESID 49 (P): CB 31.079 31.079 31.841 -0.762 RESID 50 (I): N 126.859 126.859 117.040 9.819 RESID 50 (I): HA 4.101 4.101 3.988 0.113 RESID 50 (I): C 176.540 176.540 175.569 0.971 RESID 50 (I): CA 60.956 60.956 62.119 -1.163 RESID 50 (I): CB 36.393 36.393 36.937 -0.544 RESID 50 (I): H 8.548 8.548 7.730 0.818 RESID 51 (T): N 116.443 116.443 122.762 -6.319 RESID 51 (T): HA 4.584 4.584 4.477 0.107 RESID 51 (T): C 176.672 176.672 175.383 1.289 RESID 51 (T): CA 60.979 60.979 60.022 0.958 RESID 51 (T): CB 71.505 71.505 70.183 1.322 RESID 51 (T): H 8.001 8.001 7.731 0.270 RESID 52 (G): N 112.719 112.719 112.930 -0.211 RESID 52 (G): C 170.609 170.609 173.478 -2.869 RESID 52 (G): CA 46.746 46.746 45.892 0.854 RESID 52 (G): H 9.499 9.499 9.196 0.303 RESID 53 (M): N 116.621 116.621 117.768 -1.147 RESID 53 (M): HA 4.023 4.023 4.646 -0.623 RESID 53 (M): C 174.695 174.695 174.566 0.129 RESID 53 (M): CA 53.460 53.460 54.337 -0.876 RESID 53 (M): CB 35.408 35.408 36.021 -0.613 RESID 53 (M): H 7.993 7.993 7.399 0.594 RESID 54 (L): N 122.679 122.679 123.049 -0.370 RESID 54 (L): HA 3.751 3.751 4.410 -0.659 RESID 54 (L): C 174.784 174.784 174.587 0.197 RESID 54 (L): CA 55.301 55.301 55.538 -0.237 RESID 54 (L): CB 42.010 42.010 42.377 -0.367 RESID 54 (L): H 7.940 7.940 8.389 -0.449 RESID 55 (N): N 115.797 115.797 119.432 -3.635 RESID 55 (N): HA 4.749 4.749 4.511 0.238 RESID 55 (N): C 175.459 175.459 174.778 0.681 RESID 55 (N): CA 51.843 51.843 52.861 -1.018 RESID 55 (N): CB 40.357 40.357 38.646 1.711 RESID 55 (N): H 6.543 6.543 8.171 -1.628 RESID 56 (S): N 121.507 121.507 117.530 3.977 RESID 56 (S): HA 4.638 4.638 4.424 0.214 RESID 56 (S): C 175.727 175.727 175.899 -0.172 RESID 56 (S): CA 57.932 57.932 59.240 -1.308 RESID 56 (S): CB 63.786 63.786 63.423 0.363 RESID 56 (S): H 8.213 8.213 8.126 0.087 RESID 57 (R): N 122.951 122.951 120.213 2.738 RESID 57 (R): HA 4.201 4.201 4.250 -0.049 RESID 57 (R): C 178.560 178.560 177.912 0.648 RESID 57 (R): CA 58.432 58.432 58.569 -0.137 RESID 57 (R): CB 29.105 29.105 29.578 -0.474 RESID 57 (R): H 7.895 7.895 8.562 -0.667 RESID 58 (V): N 118.778 118.778 120.824 -2.046 RESID 58 (V): HA 3.331 3.331 3.537 -0.206 RESID 58 (V): C 177.370 177.370 177.555 -0.185 RESID 58 (V): CA 66.382 66.382 66.247 0.135 RESID 58 (V): CB 32.209 32.209 31.432 0.777 RESID 58 (V): H 7.583 7.583 7.841 -0.258 RESID 59 (I): N 119.159 119.159 117.913 1.246 RESID 59 (I): HA 3.413 3.413 3.718 -0.305 RESID 59 (I): C 177.067 177.067 177.568 -0.501 RESID 59 (I): CA 63.633 63.633 63.311 0.322 RESID 59 (I): CB 36.696 36.696 36.830 -0.134 RESID 59 (I): H 7.323 7.323 7.816 -0.493 RESID 60 (E): N 119.367 119.367 121.524 -2.157 RESID 60 (E): HA 3.738 3.738 3.996 -0.258 RESID 60 (E): C 179.978 179.978 178.758 1.220 RESID 60 (E): CA 59.258 59.258 59.646 -0.388 RESID 60 (E): CB 29.388 29.388 29.337 0.051 RESID 60 (E): H 7.879 7.879 7.508 0.371 RESID 61 (I): N 118.816 118.816 115.686 3.130 RESID 61 (I): HA 3.439 3.439 3.911 -0.472 RESID 61 (I): C 179.033 179.033 176.634 2.399 RESID 61 (I): CA 64.838 64.838 63.724 1.114 RESID 61 (I): CB 36.899 36.899 37.816 -0.917 RESID 61 (I): H 7.246 7.246 7.512 -0.266 RESID 62 (M): N 119.986 119.986 115.881 4.105 RESID 62 (M): HA 3.444 3.444 4.207 -0.763 RESID 62 (M): C 176.185 176.185 177.232 -1.047 RESID 62 (M): CA 59.014 59.014 56.968 2.046 RESID 62 (M): CB 31.250 31.250 32.544 -1.294 RESID 62 (M): H 7.835 7.835 7.480 0.355 RESID 63 (Q): N 116.163 116.163 115.835 0.328 RESID 63 (Q): HA 4.278 4.278 4.151 0.127 RESID 63 (Q): C 176.727 176.727 176.472 0.255 RESID 63 (Q): CA 56.138 56.138 56.213 -0.075 RESID 63 (Q): CB 29.066 29.066 29.570 -0.504 RESID 63 (Q): H 7.454 7.454 7.274 0.180 RESID 64 (K): N 121.430 121.430 121.456 -0.026 RESID 64 (K): HA 4.543 4.543 4.482 0.061 RESID 64 (K): C 174.724 174.724 174.965 -0.241 RESID 64 (K): CA 55.517 55.517 54.394 1.123 RESID 64 (K): CB 31.597 31.597 32.776 -1.179 RESID 64 (K): H 7.483 7.483 7.779 -0.296 RESID 65 (P): HA 2.436 2.436 4.555 -2.119 RESID 65 (P): C 176.158 176.158 176.071 0.087 RESID 65 (P): CA 62.888 62.888 62.941 -0.052 RESID 65 (P): CB 31.833 31.833 32.483 -0.650 RESID 66 (R): N 112.697 112.697 120.313 -7.616 RESID 66 (R): HA 4.408 4.408 4.493 -0.085 RESID 66 (R): C 174.478 174.478 174.194 0.284 RESID 66 (R): CA 54.636 54.636 56.118 -1.482 RESID 66 (R): CB 34.673 34.673 31.165 3.508 RESID 66 (R): H 8.146 8.146 8.674 -0.528 RESID 67 (C): N 121.740 121.740 118.715 3.025 RESID 67 (C): HA 4.440 4.440 4.865 -0.425 RESID 67 (C): C 175.659 175.659 175.907 -0.248 RESID 67 (C): CA 59.195 59.195 56.642 2.554 RESID 67 (C): CB 30.206 30.206 31.775 -1.569 RESID 67 (C): H 7.757 7.757 7.982 -0.225 RESID 68 (G): N 116.217 116.217 112.008 4.209 RESID 68 (G): C 172.210 172.210 174.412 -2.202 RESID 68 (G): CA 46.559 46.559 45.287 1.272 RESID 68 (G): H 9.704 9.704 9.291 0.413 RESID 69 (V): N 126.372 126.372 121.171 5.201 RESID 69 (V): HA 3.831 3.831 4.453 -0.622 RESID 69 (V): C 173.538 173.538 174.429 -0.891 RESID 69 (V): CA 61.368 61.368 58.850 2.518 RESID 69 (V): CB 32.523 32.523 34.141 -1.618 RESID 69 (V): H 9.113 9.113 7.622 1.491 RESID 70 (P): HA 4.950 4.950 4.749 0.201 RESID 70 (P): C 175.019 175.019 176.031 -1.012 RESID 70 (P): CA 63.348 63.348 62.624 0.724 RESID 70 (P): CB 32.358 32.358 32.180 0.178 RESID 71 (D): N 118.986 118.986 119.751 -0.765 RESID 71 (D): HA 4.433 4.433 4.211 0.222 RESID 71 (D): C 175.166 175.166 176.288 -1.122 RESID 71 (D): CA 55.368 55.368 56.244 -0.876 RESID 71 (D): CB 39.864 39.864 40.999 -1.135 RESID 71 (D): H 8.054 8.054 8.544 -0.490 RESID 72 (V): N 112.953 112.953 115.138 -2.185 RESID 72 (V): HA 4.296 4.296 4.174 0.122 RESID 72 (V): C 174.330 174.330 173.954 0.376 RESID 72 (V): CA 59.645 59.645 60.813 -1.168 RESID 72 (V): CB 33.872 33.872 32.382 1.490 RESID 72 (V): H 6.430 6.430 6.928 -0.498 RESID 73 (A): N 125.869 125.869 128.142 -2.273 RESID 73 (A): HA 4.305 4.305 4.540 -0.235 RESID 73 (A): C 177.382 177.382 175.996 1.386 RESID 73 (A): CA 52.049 52.049 51.626 0.423 RESID 73 (A): CB 19.951 19.951 21.165 -1.214 RESID 73 (A): H 8.177 8.177 8.099 0.078 RESID 74 (E): N 120.724 120.724 118.563 2.161 RESID 74 (E): HA 4.103 4.103 4.351 -0.248 RESID 74 (E): C 176.246 176.246 174.096 2.150 RESID 74 (E): CA 56.792 56.792 56.710 0.082 RESID 74 (E): CB 29.785 29.785 31.160 -1.375 RESID 74 (E): H 8.381 8.381 8.363 0.018 RESID 75 (Y): N 121.473 121.473 121.885 -0.412 RESID 75 (Y): HA 4.445 4.445 4.603 -0.158 RESID 75 (Y): C 175.633 175.633 174.714 0.919 RESID 75 (Y): CA 58.327 58.327 58.289 0.037 RESID 75 (Y): CB 38.413 38.413 38.865 -0.452 RESID 75 (Y): H 8.065 8.065 8.584 -0.519 RESID 76 (S): N 117.860 117.860 116.301 1.559 RESID 76 (S): HA 3.886 3.886 4.282 -0.396 RESID 76 (S): C 173.859 173.859 173.590 0.269 RESID 76 (S): CA 58.250 58.250 59.039 -0.789 RESID 76 (S): CB 64.117 64.117 63.995 0.122 RESID 76 (S): H 7.748 7.748 8.479 -0.731 RESID 77 (L): N 123.789 123.789 120.808 2.981 RESID 77 (L): HA 4.146 4.146 4.637 -0.491 RESID 77 (L): C 176.451 176.451 176.757 -0.306 RESID 77 (L): CA 55.464 55.464 54.286 1.178 RESID 77 (L): CB 41.957 41.957 42.120 -0.163 RESID 77 (L): H 7.979 7.979 8.474 -0.495 RESID 78 (F): N 119.275 119.275 120.611 -1.336 RESID 78 (F): HA 4.876 4.876 4.258 0.618 RESID 78 (F): C 173.844 173.844 174.345 -0.501 RESID 78 (F): CA 55.372 55.372 60.402 -5.030 RESID 78 (F): CB 39.164 39.164 37.275 1.889 RESID 78 (F): H 7.827 7.827 8.504 -0.677 RESID 79 (P): HA 4.356 4.356 4.438 -0.082 RESID 79 (P): C 176.433 176.433 175.575 0.858 RESID 79 (P): CA 63.850 63.850 62.856 0.994 RESID 79 (P): CB 31.692 31.692 32.068 -0.376 RESID 80 (N): N 118.057 118.057 122.284 -4.227 RESID 80 (N): HA 4.647 4.647 4.650 -0.003 RESID 80 (N): C 174.305 174.305 174.677 -0.372 RESID 80 (N): CA 52.860 52.860 53.066 -0.207 RESID 80 (N): CB 39.583 39.583 38.409 1.174 RESID 80 (N): H 8.068 8.068 8.436 -0.368 RESID 81 (S): HA 4.565 4.565 4.230 0.335 RESID 81 (S): CA 56.800 56.800 58.655 -1.855 RESID 81 (S): CB 63.128 63.128 61.877 1.251 RESID 82 (P): HA 4.461 4.461 4.302 0.159 RESID 82 (P): C 174.589 174.589 176.523 -1.934 RESID 82 (P): CA 63.646 63.646 64.447 -0.801 RESID 82 (P): CB 31.254 31.254 32.086 -0.831 RESID 83 (K): N 114.578 114.578 118.991 -4.413 RESID 83 (K): HA 4.153 4.153 4.317 -0.164 RESID 83 (K): C 175.308 175.308 176.382 -1.074 RESID 83 (K): CA 54.407 54.407 55.625 -1.218 RESID 83 (K): CB 34.418 34.418 33.431 0.987 RESID 83 (K): H 7.356 7.356 7.470 -0.114 RESID 84 (W): N 122.455 122.455 120.448 2.007 RESID 84 (W): HA 4.020 4.020 4.685 -0.665 RESID 84 (W): C 177.636 177.636 178.102 -0.466 RESID 84 (W): CA 57.471 57.471 58.233 -0.762 RESID 84 (W): CB 30.318 30.318 29.867 0.451 RESID 84 (W): H 8.050 8.050 8.440 -0.390 RESID 85 (T): N 113.501 113.501 117.031 -3.530 RESID 85 (T): HA 4.573 4.573 4.392 0.181 RESID 85 (T): C 174.757 174.757 174.894 -0.137 RESID 85 (T): CA 62.130 62.130 61.267 0.863 RESID 85 (T): CB 69.107 69.107 69.069 0.038 RESID 85 (T): H 8.861 8.861 8.430 0.431 RESID 86 (S): N 117.270 117.270 118.015 -0.745 RESID 86 (S): HA 4.741 4.741 4.639 0.102 RESID 86 (S): C 173.457 173.457 175.235 -1.778 RESID 86 (S): CA 56.739 56.739 58.699 -1.960 RESID 86 (S): CB 64.717 64.717 64.495 0.222 RESID 86 (S): H 7.743 7.743 8.359 -0.616 RESID 87 (K): N 120.329 120.329 119.674 0.655 RESID 87 (K): HA 4.229 4.229 4.384 -0.155 RESID 87 (K): CA 57.592 57.592 57.141 0.451 RESID 87 (K): CB 32.123 32.123 32.652 -0.529 RESID 87 (K): H 8.285 8.285 8.399 -0.114 RESID 88 (V): N 117.531 117.531 119.145 -1.614 RESID 88 (V): HA 4.655 4.655 4.843 -0.188 RESID 88 (V): C 174.868 174.868 173.724 1.144 RESID 88 (V): CA 60.095 60.095 60.296 -0.201 RESID 88 (V): CB 33.695 33.695 34.539 -0.844 RESID 88 (V): H 7.428 7.428 7.350 0.078 RESID 89 (V): N 131.452 131.452 124.568 6.884 RESID 89 (V): HA 4.159 4.159 4.143 0.016 RESID 89 (V): C 175.758 175.758 174.873 0.885 RESID 89 (V): CA 60.721 60.721 59.841 0.880 RESID 89 (V): CB 34.173 34.173 32.992 1.181 RESID 89 (V): H 8.603 8.603 9.034 -0.431 RESID 90 (T): N 118.206 118.206 115.700 2.506 RESID 90 (T): HA 5.649 5.649 5.122 0.527 RESID 90 (T): C 174.579 174.579 173.565 1.014 RESID 90 (T): CA 58.959 58.959 59.396 -0.437 RESID 90 (T): CB 72.288 72.288 72.808 -0.520 RESID 90 (T): H 9.021 9.021 8.016 1.005 RESID 91 (Y): N 118.117 118.117 115.360 2.757 RESID 91 (Y): HA 5.698 5.698 5.521 0.177 RESID 91 (Y): C 171.233 171.233 172.736 -1.503 RESID 91 (Y): CA 55.432 55.432 55.884 -0.452 RESID 91 (Y): CB 42.260 42.260 41.033 1.227 RESID 91 (Y): H 8.555 8.555 7.977 0.578 RESID 92 (R): N 120.252 120.252 120.246 0.006 RESID 92 (R): HA 4.697 4.697 4.609 0.088 RESID 92 (R): C 173.932 173.932 174.736 -0.804 RESID 92 (R): CA 54.841 54.841 54.733 0.108 RESID 92 (R): CB 34.686 34.686 34.644 0.042 RESID 92 (R): H 8.520 8.520 9.015 -0.495 RESID 93 (I): N 128.305 128.305 127.754 0.551 RESID 93 (I): HA 4.632 4.632 4.235 0.397 RESID 93 (I): C 175.468 175.468 176.510 -1.042 RESID 93 (I): CA 61.228 61.228 62.681 -1.453 RESID 93 (I): CB 37.225 37.225 37.800 -0.575 RESID 93 (I): H 8.886 8.886 8.878 0.008 RESID 94 (V): N 126.647 126.647 128.272 -1.625 RESID 94 (V): HA 3.996 3.996 4.039 -0.043 RESID 94 (V): C 175.670 175.670 176.368 -0.698 RESID 94 (V): CA 63.414 63.414 64.634 -1.220 RESID 94 (V): CB 33.019 33.019 32.530 0.489 RESID 94 (V): H 9.517 9.517 8.310 1.207 RESID 95 (S): N 113.398 113.398 111.233 2.165 RESID 95 (S): HA 4.701 4.701 4.651 0.050 RESID 95 (S): C 170.684 170.684 172.532 -1.848 RESID 95 (S): CA 56.945 56.945 57.500 -0.555 RESID 95 (S): CB 65.276 65.276 64.828 0.448 RESID 95 (S): H 7.463 7.463 7.614 -0.151 RESID 96 (Y): N 116.512 116.512 118.286 -1.774 RESID 96 (Y): HA 4.264 4.264 5.107 -0.843 RESID 96 (Y): C 174.856 174.856 173.959 0.897 RESID 96 (Y): CA 58.637 58.637 56.148 2.489 RESID 96 (Y): CB 41.163 41.163 40.350 0.813 RESID 96 (Y): H 8.240 8.240 8.100 0.140 RESID 97 (T): CA 57.798 57.798 59.308 -1.510 RESID 97 (T): CB 67.420 67.420 69.883 -2.463 RESID 98 (R): N 128.156 128.156 126.550 1.606 RESID 98 (R): HA 4.325 4.325 4.062 0.263 RESID 98 (R): C 177.625 177.625 176.860 0.765 RESID 98 (R): CA 57.214 57.214 58.141 -0.927 RESID 98 (R): CB 29.480 29.480 29.284 0.196 RESID 98 (R): H 8.914 8.914 8.694 0.220 RESID 99 (D): N 120.592 120.592 119.556 1.036 RESID 99 (D): HA 4.381 4.381 4.473 -0.092 RESID 99 (D): C 175.679 175.679 175.970 -0.291 RESID 99 (D): CA 56.436 56.436 56.720 -0.284 RESID 99 (D): CB 42.370 42.370 42.124 0.246 RESID 99 (D): H 8.708 8.708 7.685 1.023 RESID 100 (L): N 116.829 116.829 117.151 -0.322 RESID 100 (L): HA 4.956 4.956 4.711 0.245 RESID 100 (L): C 173.335 173.335 173.867 -0.532 RESID 100 (L): CA 51.037 51.037 51.932 -0.895 RESID 100 (L): CB 46.267 46.267 44.582 1.685 RESID 100 (L): H 6.916 6.916 7.748 -0.832 RESID 102 (H): HA 4.175 4.175 4.048 0.127 RESID 102 (H): C 177.649 177.649 177.364 0.285 RESID 102 (H): CA 58.673 58.673 59.023 -0.350 RESID 102 (H): CB 28.434 28.434 29.870 -1.436 RESID 103 (I): N 115.170 115.170 117.775 -2.605 RESID 103 (I): HA 4.173 4.173 3.774 0.399 RESID 103 (I): C 177.214 177.214 177.081 0.133 RESID 103 (I): CA 63.165 63.165 64.222 -1.057 RESID 103 (I): CB 37.765 37.765 37.863 -0.098 RESID 103 (I): H 8.234 8.234 8.065 0.169 RESID 104 (T): N 119.374 119.374 116.993 2.381 RESID 104 (T): HA 4.045 4.045 3.997 0.048 RESID 104 (T): C 175.612 175.612 176.269 -0.657 RESID 104 (T): CA 66.568 66.568 66.989 -0.421 RESID 104 (T): CB 68.077 68.077 68.491 -0.414 RESID 104 (T): H 6.947 6.947 7.597 -0.650 RESID 105 (V): N 123.263 123.263 121.100 2.163 RESID 105 (V): HA 3.438 3.438 2.947 0.491 RESID 105 (V): C 177.322 177.322 176.722 0.600 RESID 105 (V): CA 67.947 67.947 67.516 0.431 RESID 105 (V): CB 31.269 31.269 31.411 -0.142 RESID 105 (V): H 7.407 7.407 8.156 -0.749 RESID 106 (D): N 119.972 119.972 119.511 0.461 RESID 106 (D): HA 4.322 4.322 4.341 -0.019 RESID 106 (D): C 179.747 179.747 178.317 1.430 RESID 106 (D): CA 58.235 58.235 57.629 0.606 RESID 106 (D): CB 40.362 40.362 40.982 -0.620 RESID 106 (D): H 8.627 8.627 7.878 0.749 RESID 107 (R): N 121.033 121.033 119.128 1.905 RESID 107 (R): HA 4.178 4.178 4.117 0.061 RESID 107 (R): C 179.485 179.485 178.607 0.878 RESID 107 (R): CA 59.580 59.580 58.661 0.919 RESID 107 (R): CB 30.208 30.208 29.419 0.789 RESID 107 (R): H 8.356 8.356 7.840 0.516 RESID 108 (L): N 121.463 121.463 120.700 0.763 RESID 108 (L): HA 4.305 4.305 4.218 0.087 RESID 108 (L): C 178.852 178.852 179.041 -0.189 RESID 108 (L): CA 57.882 57.882 57.552 0.330 RESID 108 (L): CB 41.315 41.315 40.930 0.385 RESID 108 (L): H 8.790 8.790 7.808 0.982 RESID 109 (V): N 120.233 120.233 117.715 2.518 RESID 109 (V): HA 3.400 3.400 3.710 -0.310 RESID 109 (V): C 177.019 177.019 177.785 -0.766 RESID 109 (V): CA 68.046 68.046 66.437 1.609 RESID 109 (V): CB 31.189 31.189 30.510 0.679 RESID 109 (V): H 8.787 8.787 7.960 0.827 RESID 110 (S): N 112.862 112.862 115.894 -3.032 RESID 110 (S): HA 4.300 4.300 4.088 0.212 RESID 110 (S): C 176.770 176.770 176.794 -0.024 RESID 110 (S): CA 61.744 61.744 61.602 0.142 RESID 110 (S): CB 62.742 62.742 62.702 0.040 RESID 110 (S): H 7.605 7.605 7.824 -0.219 RESID 111 (K): N 122.319 122.319 122.074 0.245 RESID 111 (K): HA 4.061 4.061 4.105 -0.044 RESID 111 (K): C 178.309 178.309 178.781 -0.472 RESID 111 (K): CA 59.814 59.814 59.347 0.467 RESID 111 (K): CB 32.509 32.509 32.592 -0.083 RESID 111 (K): H 8.156 8.156 7.944 0.212 RESID 112 (A): N 124.147 124.147 121.256 2.891 RESID 112 (A): HA 4.099 4.099 4.440 -0.341 RESID 112 (A): C 179.445 179.445 179.129 0.316 RESID 112 (A): CA 55.226 55.226 54.526 0.700 RESID 112 (A): CB 19.974 19.974 19.035 0.939 RESID 112 (A): H 8.278 8.278 7.779 0.499 RESID 113 (L): N 116.195 116.195 120.568 -4.373 RESID 113 (L): HA 3.751 3.751 4.112 -0.361 RESID 113 (L): C 179.537 179.537 177.957 1.580 RESID 113 (L): CA 57.744 57.744 58.001 -0.257 RESID 113 (L): CB 40.555 40.555 41.969 -1.414 RESID 113 (L): H 8.021 8.021 8.567 -0.546 RESID 114 (N): N 116.570 116.570 117.753 -1.183 RESID 114 (N): HA 4.546 4.546 4.533 0.013 RESID 114 (N): C 177.136 177.136 177.563 -0.427 RESID 114 (N): CA 55.764 55.764 56.491 -0.727 RESID 114 (N): CB 38.623 38.623 38.489 0.134 RESID 114 (N): H 8.212 8.212 8.409 -0.197 RESID 115 (M): N 122.055 122.055 119.020 3.035 RESID 115 (M): HA 4.010 4.010 4.027 -0.017 RESID 115 (M): C 177.681 177.681 178.012 -0.331 RESID 115 (M): CA 59.445 59.445 59.014 0.431 RESID 115 (M): CB 31.616 31.616 32.271 -0.655 RESID 115 (M): H 7.937 7.937 7.636 0.301 RESID 116 (W): N 117.115 117.115 118.329 -1.214 RESID 116 (W): HA 4.518 4.518 4.331 0.187 RESID 116 (W): C 179.054 179.054 179.175 -0.121 RESID 116 (W): CA 59.511 59.511 59.011 0.500 RESID 116 (W): CB 30.873 30.873 29.668 1.205 RESID 116 (W): H 6.783 6.783 7.530 -0.747 RESID 117 (G): N 104.511 104.511 106.427 -1.916 RESID 117 (G): C 175.035 175.035 176.130 -1.095 RESID 117 (G): CA 46.997 46.997 46.477 0.520 RESID 117 (G): H 9.302 9.302 8.253 1.049 RESID 118 (K): N 118.580 118.580 120.001 -1.421 RESID 118 (K): HA 4.207 4.207 4.000 0.207 RESID 118 (K): C 177.235 177.235 177.535 -0.300 RESID 118 (K): CA 57.891 57.891 57.798 0.093 RESID 118 (K): CB 31.905 31.905 31.959 -0.054 RESID 118 (K): H 7.940 7.940 7.833 0.107 RESID 119 (E): N 113.749 113.749 116.225 -2.476 RESID 119 (E): HA 4.838 4.838 4.360 0.478 RESID 119 (E): C 178.024 178.024 175.781 2.243 RESID 119 (E): CA 55.275 55.275 56.292 -1.017 RESID 119 (E): CB 30.686 30.686 30.578 0.108 RESID 119 (E): H 7.763 7.763 7.624 0.139 RESID 120 (I): N 111.144 111.144 113.703 -2.559 RESID 120 (I): HA 5.371 5.371 4.648 0.723 RESID 120 (I): C 174.033 174.033 173.379 0.654 RESID 120 (I): CA 58.454 58.454 57.279 1.175 RESID 120 (I): CB 41.929 41.929 39.332 2.597 RESID 120 (I): H 7.518 7.518 7.456 0.062 RESID 121 (P): HA 4.662 4.662 4.319 0.343 RESID 121 (P): C 174.784 174.784 176.837 -2.053 RESID 121 (P): CA 62.015 62.015 63.354 -1.339 RESID 121 (P): CB 29.385 29.385 31.518 -2.134 RESID 122 (L): N 121.531 121.531 119.355 2.176 RESID 122 (L): HA 4.339 4.339 4.244 0.095 RESID 122 (L): C 173.977 173.977 176.787 -2.810 RESID 122 (L): CA 54.558 54.558 55.363 -0.805 RESID 122 (L): CB 45.399 45.399 42.575 2.824 RESID 122 (L): H 6.847 6.847 7.503 -0.656 RESID 123 (H): N 121.054 121.054 117.215 3.839 RESID 123 (H): HA 4.607 4.607 4.680 -0.073 RESID 123 (H): C 172.820 172.820 173.618 -0.798 RESID 123 (H): CA 54.509 54.509 55.222 -0.713 RESID 123 (H): CB 33.110 33.110 31.897 1.213 RESID 123 (H): H 7.760 7.760 8.463 -0.703 RESID 124 (F): N 120.465 120.465 124.261 -3.796 RESID 124 (F): HA 5.834 5.834 5.458 0.376 RESID 124 (F): C 175.677 175.677 175.843 -0.166 RESID 124 (F): CA 56.292 56.292 55.337 0.955 RESID 124 (F): CB 41.822 41.822 41.107 0.715 RESID 124 (F): H 8.306 8.306 8.650 -0.344 RESID 125 (R): N 124.008 124.008 123.730 0.278 RESID 125 (R): HA 4.711 4.711 4.757 -0.046 RESID 125 (R): C 172.901 172.901 175.276 -2.375 RESID 125 (R): CA 54.274 54.274 54.876 -0.602 RESID 125 (R): CB 33.822 33.822 34.210 -0.388 RESID 125 (R): H 8.426 8.426 8.513 -0.087 RESID 126 (K): N 130.004 130.004 123.853 6.151 RESID 126 (K): HA 3.383 3.383 4.166 -0.783 RESID 126 (K): C 176.126 176.126 175.651 0.475 RESID 126 (K): CA 56.181 56.181 55.742 0.439 RESID 126 (K): CB 33.027 33.027 33.552 -0.525 RESID 126 (K): H 8.481 8.481 8.568 -0.087 RESID 127 (V): N 125.288 125.288 120.538 4.750 RESID 127 (V): HA 4.505 4.505 4.165 0.340 RESID 127 (V): C 175.565 175.565 175.099 0.466 RESID 127 (V): CA 59.949 59.949 61.484 -1.535 RESID 127 (V): CB 34.362 34.362 31.972 2.390 RESID 127 (V): H 8.721 8.721 8.202 0.519 RESID 128 (V): N 117.467 117.467 120.573 -3.106 RESID 128 (V): HA 4.329 4.329 4.012 0.317 RESID 128 (V): C 174.622 174.622 174.732 -0.110 RESID 128 (V): CA 62.118 62.118 61.780 0.338 RESID 128 (V): CB 32.510 32.510 31.811 0.699 RESID 128 (V): H 8.406 8.406 8.055 0.351 RESID 129 (W): N 119.986 119.986 121.196 -1.210 RESID 129 (W): HA 4.716 4.716 4.829 -0.113 RESID 129 (W): C 174.536 174.536 176.244 -1.708 RESID 129 (W): CA 55.917 55.917 57.109 -1.192 RESID 129 (W): CB 32.014 32.014 29.458 2.556 RESID 129 (W): H 7.435 7.435 7.278 0.157 RESID 130 (G): N 109.900 109.900 113.641 -3.741 RESID 130 (G): C 173.187 173.187 174.043 -0.856 RESID 130 (G): CA 44.480 44.480 44.471 0.009 RESID 130 (G): H 8.006 8.006 8.361 -0.355 RESID 131 (T): N 116.142 116.142 114.897 1.245 RESID 131 (T): HA 4.162 4.162 4.456 -0.294 RESID 131 (T): C 172.766 172.766 173.728 -0.962 RESID 131 (T): CA 63.212 63.212 61.129 2.083 RESID 131 (T): CB 69.308 69.308 69.931 -0.623 RESID 131 (T): H 8.233 8.233 8.119 0.114 RESID 132 (A): N 129.807 129.807 123.990 5.817 RESID 132 (A): HA 4.516 4.516 4.544 -0.028 RESID 132 (A): C 175.358 175.358 176.291 -0.933 RESID 132 (A): CA 49.366 49.366 50.742 -1.376 RESID 132 (A): CB 22.798 22.798 21.223 1.575 RESID 132 (A): H 7.962 7.962 8.465 -0.503 RESID 133 (D): N 122.896 122.896 120.177 2.719 RESID 133 (D): HA 4.421 4.421 4.656 -0.235 RESID 133 (D): C 177.314 177.314 176.852 0.462 RESID 133 (D): CA 57.919 57.919 56.790 1.129 RESID 133 (D): CB 40.471 40.471 41.947 -1.476 RESID 133 (D): H 8.251 8.251 8.330 -0.079 RESID 134 (I): N 125.472 125.472 120.552 4.920 RESID 134 (I): HA 4.143 4.143 4.527 -0.384 RESID 134 (I): C 174.201 174.201 174.939 -0.738 RESID 134 (I): CA 61.271 61.271 61.473 -0.202 RESID 134 (I): CB 38.710 38.710 39.168 -0.458 RESID 134 (I): H 8.802 8.802 8.145 0.657 RESID 135 (M): N 127.265 127.265 126.153 1.112 RESID 135 (M): HA 5.192 5.192 5.409 -0.217 RESID 135 (M): C 176.206 176.206 175.669 0.537 RESID 135 (M): CA 53.626 53.626 52.153 1.473 RESID 135 (M): CB 32.639 32.639 33.877 -1.238 RESID 135 (M): H 7.418 7.418 8.957 -1.539 RESID 136 (I): N 125.440 125.440 124.284 1.156 RESID 136 (I): HA 5.589 5.589 4.805 0.784 RESID 136 (I): C 175.190 175.190 175.453 -0.263 RESID 136 (I): CA 60.108 60.108 59.077 1.031 RESID 136 (I): CB 40.940 40.940 36.349 4.591 RESID 136 (I): H 9.124 9.124 8.628 0.496 RESID 137 (G): N 112.211 112.211 112.884 -0.673 RESID 137 (G): C 170.855 170.855 171.758 -0.903 RESID 137 (G): CA 45.405 45.405 43.895 1.510 RESID 137 (G): H 8.594 8.594 7.841 0.753 RESID 138 (F): N 119.463 119.463 118.597 0.866 RESID 138 (F): HA 5.496 5.496 5.170 0.326 RESID 138 (F): C 175.186 175.186 175.462 -0.276 RESID 138 (F): CA 55.995 55.995 56.697 -0.702 RESID 138 (F): CB 41.442 41.442 41.306 0.137 RESID 138 (F): H 7.857 7.857 8.572 -0.715 RESID 139 (A): N 123.914 123.914 124.331 -0.417 RESID 139 (A): HA 4.731 4.731 4.669 0.062 RESID 139 (A): C 174.613 174.613 175.291 -0.678 RESID 139 (A): CA 51.035 51.035 52.226 -1.191 RESID 139 (A): CB 22.472 22.472 20.881 1.591 RESID 139 (A): H 8.955 8.955 8.416 0.539 RESID 140 (R): N 118.339 118.339 120.238 -1.899 RESID 140 (R): HA 5.106 5.106 4.816 0.290 RESID 140 (R): C 176.201 176.201 178.245 -2.044 RESID 140 (R): CA 54.166 54.166 55.275 -1.109 RESID 140 (R): CB 33.469 33.469 32.341 1.128 RESID 140 (R): H 8.546 8.546 8.490 0.056 RESID 141 (G): N 108.916 108.916 108.582 0.334 RESID 141 (G): C 175.595 175.595 175.022 0.573 RESID 141 (G): CA 46.290 46.290 47.264 -0.974 RESID 141 (G): H 8.989 8.989 9.346 -0.357 RESID 142 (A): N 121.448 121.448 121.219 0.229 RESID 142 (A): HA 4.408 4.408 4.383 0.025 RESID 142 (A): C 177.027 177.027 177.579 -0.552 RESID 142 (A): CA 53.277 53.277 52.250 1.027 RESID 142 (A): CB 17.964 17.964 18.133 -0.169 RESID 142 (A): H 8.642 8.642 8.154 0.488 RESID 143 (H): N 120.356 120.356 114.785 5.571 RESID 143 (H): HA 5.157 5.157 4.518 0.639 RESID 143 (H): C 174.303 174.303 176.087 -1.784 RESID 143 (H): CA 55.453 55.453 55.472 -0.019 RESID 143 (H): CB 27.791 27.791 29.466 -1.675 RESID 143 (H): H 8.990 8.990 7.975 1.015 RESID 144 (G): N 112.517 112.517 108.279 4.238 RESID 144 (G): C 173.758 173.758 173.187 0.571 RESID 144 (G): CA 46.095 46.095 44.872 1.223 RESID 144 (G): H 5.175 5.175 7.766 -2.591 RESID 145 (D): N 117.762 117.762 118.054 -0.292 RESID 145 (D): HA 4.698 4.698 4.738 -0.040 RESID 145 (D): C 175.851 175.851 175.369 0.482 RESID 145 (D): CA 51.959 51.959 53.090 -1.131 RESID 145 (D): CB 41.799 41.799 42.191 -0.392 RESID 145 (D): H 7.096 7.096 7.483 -0.387 RESID 146 (S): N 125.540 125.540 115.991 9.549 RESID 146 (S): HA 4.204 4.204 4.383 -0.179 RESID 146 (S): C 172.319 172.319 174.343 -2.024 RESID 146 (S): CA 58.862 58.862 59.178 -0.317 RESID 146 (S): CB 62.933 62.933 63.945 -1.012 RESID 146 (S): H 8.261 8.261 8.581 -0.320 RESID 147 (Y): N 120.757 120.757 118.962 1.795 RESID 147 (Y): HA 4.822 4.822 4.291 0.531 RESID 147 (Y): C 170.372 170.372 173.630 -3.258 RESID 147 (Y): CA 53.268 53.268 57.253 -3.985 RESID 147 (Y): CB 38.296 38.296 38.289 0.007 RESID 147 (Y): H 7.450 7.450 8.376 -0.926 RESID 148 (P): HA 4.872 4.872 4.259 0.613 RESID 148 (P): C 179.009 179.009 176.232 2.777 RESID 148 (P): CA 63.375 63.375 62.153 1.222 RESID 148 (P): CB 30.909 30.909 32.023 -1.113 RESID 149 (F): N 120.514 120.514 118.290 2.224 RESID 149 (F): C 176.813 176.813 175.963 0.850 RESID 149 (F): CA 58.453 58.453 59.541 -1.087 RESID 149 (F): CB 38.573 38.573 38.578 -0.005 RESID 149 (F): H 8.024 8.024 7.565 0.459 RESID 150 (D): N 115.555 115.555 116.624 -1.069 RESID 150 (D): HA 4.839 4.839 4.301 0.538 RESID 150 (D): C 177.007 177.007 176.402 0.605 RESID 150 (D): CA 53.871 53.871 55.112 -1.241 RESID 150 (D): CB 41.936 41.936 39.649 2.287 RESID 150 (D): H 7.511 7.511 7.817 -0.306 RESID 151 (G): N 110.650 110.650 110.285 0.365 RESID 151 (G): C 170.281 170.281 172.453 -2.172 RESID 151 (G): CA 44.398 44.398 44.761 -0.363 RESID 151 (G): H 9.080 9.080 8.026 1.054 RESID 152 (P): HA 4.056 4.056 4.497 -0.441 RESID 152 (P): C 178.300 178.300 176.815 1.485 RESID 152 (P): CA 63.850 63.850 63.046 0.804 RESID 152 (P): CB 31.260 31.260 32.170 -0.910 RESID 153 (G): N 118.783 118.783 113.614 5.169 RESID 153 (G): C 174.098 174.098 173.110 0.988 RESID 153 (G): CA 43.606 43.606 44.412 -0.806 RESID 153 (G): H 11.431 11.431 8.898 2.533 RESID 154 (N): N 120.679 120.679 120.743 -0.064 RESID 154 (N): HA 4.244 4.244 4.439 -0.195 RESID 154 (N): C 174.636 174.636 175.104 -0.468 RESID 154 (N): CA 56.668 56.668 54.473 2.195 RESID 154 (N): CB 36.971 36.971 38.110 -1.139 RESID 154 (N): H 9.247 9.247 8.445 0.802 RESID 155 (T): N 118.252 118.252 111.374 6.878 RESID 155 (T): HA 5.577 5.577 4.292 1.285 RESID 155 (T): C 176.596 176.596 173.038 3.558 RESID 155 (T): CA 61.731 61.731 62.693 -0.962 RESID 155 (T): CB 71.325 71.325 69.227 2.098 RESID 155 (T): H 9.501 9.501 8.623 0.878 RESID 156 (L): N 122.598 122.598 122.163 0.435 RESID 156 (L): HA 4.871 4.871 4.610 0.261 RESID 156 (L): C 175.655 175.655 175.839 -0.184 RESID 156 (L): CA 55.538 55.538 56.549 -1.011 RESID 156 (L): CB 44.511 44.511 42.928 1.583 RESID 156 (L): H 8.492 8.492 8.387 0.105 RESID 157 (A): N 115.389 115.389 115.804 -0.415 RESID 157 (A): HA 5.035 5.035 4.558 0.477 RESID 157 (A): C 175.739 175.739 175.174 0.565 RESID 157 (A): CA 50.939 50.939 51.591 -0.652 RESID 157 (A): CB 22.454 22.454 20.921 1.533 RESID 157 (A): H 7.567 7.567 7.950 -0.383 RESID 158 (H): N 111.900 111.900 118.490 -6.590 RESID 158 (H): HA 4.605 4.605 4.955 -0.350 RESID 158 (H): C 170.186 170.186 172.408 -2.222 RESID 158 (H): CA 56.075 56.075 54.031 2.044 RESID 158 (H): CB 30.186 30.186 31.025 -0.839 RESID 158 (H): H 8.757 8.757 7.786 0.971 RESID 159 (A): N 118.286 118.286 127.324 -9.038 RESID 159 (A): HA 4.654 4.654 3.968 0.686 RESID 159 (A): C 174.036 174.036 175.225 -1.189 RESID 159 (A): CA 51.133 51.133 50.513 0.620 RESID 159 (A): CB 24.037 24.037 21.763 2.274 RESID 159 (A): H 6.110 6.110 8.140 -2.030 RESID 160 (F): N 117.937 117.937 119.598 -1.661 RESID 160 (F): HA 4.503 4.503 4.760 -0.257 RESID 160 (F): C 174.455 174.455 174.317 0.138 RESID 160 (F): CA 56.813 56.813 55.205 1.608 RESID 160 (F): CB 42.194 42.194 41.629 0.565 RESID 160 (F): H 7.912 7.912 7.636 0.276 RESID 161 (A): N 123.531 123.531 121.813 1.718 RESID 161 (A): HA 4.491 4.491 4.592 -0.101 RESID 161 (A): C 175.503 175.503 175.780 -0.277 RESID 161 (A): CA 50.633 50.633 49.114 1.519 RESID 161 (A): CB 16.556 16.556 19.336 -2.780 RESID 161 (A): H 8.107 8.107 8.465 -0.358 RESID 162 (P): HA 2.910 2.910 4.034 -1.124 RESID 162 (P): C 173.465 173.465 175.774 -2.309 RESID 162 (P): CA 64.257 64.257 62.543 1.714 RESID 162 (P): CB 31.242 31.242 29.509 1.733 RESID 163 (G): N 107.206 107.206 109.468 -2.262 RESID 163 (G): C 172.092 172.092 173.544 -1.452 RESID 163 (G): CA 43.993 43.993 44.324 -0.331 RESID 163 (G): H 5.997 5.997 7.783 -1.786 RESID 165 (G): N 103.110 103.110 108.081 -4.971 RESID 165 (G): C 177.158 177.158 174.704 2.454 RESID 165 (G): CA 44.243 44.243 45.088 -0.845 RESID 165 (G): H 9.145 9.145 7.973 1.172 RESID 166 (L): HA 4.179 4.179 4.204 -0.025 RESID 166 (L): C 176.437 176.437 177.485 -1.048 RESID 166 (L): CA 56.200 56.200 56.060 0.140 RESID 166 (L): CB 41.834 41.834 42.316 -0.482 RESID 167 (G): N 103.318 103.318 104.283 -0.965 RESID 167 (G): C 174.803 174.803 174.387 0.416 RESID 167 (G): CA 47.233 47.233 44.745 2.488 RESID 167 (G): H 7.768 7.768 7.409 0.359 RESID 168 (G): N 121.051 121.051 106.693 14.358 RESID 168 (G): C 172.122 172.122 173.693 -1.571 RESID 168 (G): CA 46.602 46.602 45.175 1.427 RESID 168 (G): H 7.698 7.698 8.035 -0.337 RESID 169 (D): N 123.641 123.641 119.774 3.867 RESID 169 (D): C 173.942 173.942 173.614 0.328 RESID 169 (D): CA 55.842 55.842 53.064 2.778 RESID 169 (D): CB 39.870 39.870 42.953 -3.083 RESID 169 (D): H 8.595 8.595 7.522 1.073 RESID 170 (A): N 119.366 119.366 120.743 -1.377 RESID 170 (A): HA 4.730 4.730 4.364 0.366 RESID 170 (A): C 174.593 174.593 175.146 -0.553 RESID 170 (A): CA 51.124 51.124 50.728 0.396 RESID 170 (A): CB 22.335 22.335 21.093 1.242 RESID 170 (A): H 8.324 8.324 8.368 -0.044 RESID 171 (H): N 120.239 120.239 121.017 -0.778 RESID 171 (H): HA 5.748 5.748 5.268 0.480 RESID 171 (H): C 172.949 172.949 173.894 -0.945 RESID 171 (H): CA 50.724 50.724 53.070 -2.346 RESID 171 (H): CB 34.541 34.541 32.783 1.758 RESID 171 (H): H 8.499 8.499 7.688 0.811 RESID 172 (F): N 121.125 121.125 121.062 0.063 RESID 172 (F): HA 4.528 4.528 4.559 -0.031 RESID 172 (F): C 173.875 173.875 174.040 -0.165 RESID 172 (F): CA 56.920 56.920 56.707 0.213 RESID 172 (F): CB 41.903 41.903 41.041 0.862 RESID 172 (F): H 8.445 8.445 8.244 0.201 RESID 173 (D): N 124.014 124.014 123.322 0.692 RESID 173 (D): HA 3.914 3.914 4.943 -1.029 RESID 173 (D): C 178.613 178.613 177.876 0.737 RESID 173 (D): CA 54.798 54.798 53.898 0.900 RESID 173 (D): CB 40.743 40.743 41.465 -0.722 RESID 173 (D): H 7.927 7.927 8.821 -0.894 RESID 174 (E): N 132.469 132.469 126.389 6.080 RESID 174 (E): C 176.442 176.442 177.157 -0.715 RESID 174 (E): CA 57.184 57.184 59.028 -1.843 RESID 174 (E): CB 30.285 30.285 29.756 0.529 RESID 174 (E): H 9.528 9.528 8.718 0.810 RESID 175 (D): N 117.394 117.394 117.411 -0.017 RESID 175 (D): HA 4.793 4.793 4.727 0.066 RESID 175 (D): C 176.645 176.645 177.053 -0.408 RESID 175 (D): CA 55.931 55.931 55.604 0.327 RESID 175 (D): CB 40.141 40.141 41.174 -1.033 RESID 175 (D): H 8.768 8.768 8.716 0.052 RESID 176 (E): N 116.493 116.493 120.131 -3.638 RESID 176 (E): C 175.038 175.038 176.183 -1.145 RESID 176 (E): CA 53.665 53.665 54.725 -1.060 RESID 176 (E): CB 26.223 26.223 30.486 -4.263 RESID 176 (E): H 7.159 7.159 8.126 -0.967 RESID 177 (R): N 122.186 122.186 120.036 2.150 RESID 177 (R): HA 4.689 4.689 4.452 0.237 RESID 177 (R): C 174.482 174.482 175.051 -0.569 RESID 177 (R): CA 53.687 53.687 55.316 -1.629 RESID 177 (R): CB 29.084 29.084 30.803 -1.719 RESID 177 (R): H 7.560 7.560 8.276 -0.716 RESID 178 (W): N 129.179 129.179 125.130 4.049 RESID 178 (W): HA 5.100 5.100 5.220 -0.120 RESID 178 (W): C 176.298 176.298 176.836 -0.538 RESID 178 (W): CA 56.813 56.813 56.659 0.154 RESID 178 (W): CB 31.197 31.197 31.176 0.021 RESID 178 (W): H 8.807 8.807 8.316 0.491 RESID 179 (T): N 112.792 112.792 116.925 -4.133 RESID 179 (T): HA 4.985 4.985 4.600 0.385 RESID 179 (T): C 172.765 172.765 172.351 0.414 RESID 179 (T): CA 59.106 59.106 61.843 -2.737 RESID 179 (T): CB 71.786 71.786 71.235 0.551 RESID 179 (T): H 8.974 8.974 8.420 0.554 RESID 180 (D): N 122.074 122.074 123.501 -1.427 RESID 180 (D): HA 4.463 4.463 5.302 -0.839 RESID 180 (D): C 176.366 176.366 178.694 -2.328 RESID 180 (D): CA 53.043 53.043 53.780 -0.737 RESID 180 (D): CB 41.728 41.728 41.775 -0.047 RESID 180 (D): H 8.485 8.485 8.543 -0.058 RESID 181 (G): N 110.123 110.123 107.724 2.399 RESID 181 (G): C 174.325 174.325 175.838 -1.513 RESID 181 (G): CA 47.661 47.661 46.608 1.053 RESID 181 (G): H 8.569 8.569 8.504 0.065 RESID 182 (S): N 115.562 115.562 114.586 0.976 RESID 182 (S): HA 4.519 4.519 4.643 -0.124 RESID 182 (S): C 173.783 173.783 174.011 -0.228 RESID 182 (S): CA 57.965 57.965 59.401 -1.436 RESID 182 (S): CB 64.166 64.166 63.777 0.389 RESID 182 (S): H 8.160 8.160 8.310 -0.150 RESID 183 (S): N 117.153 117.153 113.687 3.466 RESID 183 (S): HA 4.275 4.275 4.537 -0.262 RESID 183 (S): C 173.333 173.333 172.540 0.793 RESID 183 (S): CA 59.902 59.902 58.184 1.718 RESID 183 (S): CB 64.941 64.941 63.960 0.981 RESID 183 (S): H 7.796 7.796 7.504 0.292 RESID 184 (L): N 122.351 122.351 119.346 3.005 RESID 184 (L): HA 4.392 4.392 4.831 -0.439 RESID 184 (L): C 176.250 176.250 176.785 -0.535 RESID 184 (L): CA 55.575 55.575 54.303 1.272 RESID 184 (L): CB 42.081 42.081 42.859 -0.778 RESID 184 (L): H 8.092 8.092 8.273 -0.181 RESID 185 (G): N 108.871 108.871 109.462 -0.591 RESID 185 (G): C 172.375 172.375 175.046 -2.671 RESID 185 (G): CA 44.380 44.380 44.626 -0.246 RESID 185 (G): H 7.960 7.960 7.482 0.478 RESID 186 (I): N 123.096 123.096 120.480 2.616 RESID 186 (I): HA 3.841 3.841 4.051 -0.210 RESID 186 (I): C 175.350 175.350 176.444 -1.094 RESID 186 (I): CA 58.401 58.401 59.339 -0.938 RESID 186 (I): CB 35.456 35.456 34.970 0.486 RESID 186 (I): H 8.893 8.893 8.474 0.419 RESID 187 (N): N 127.167 127.167 127.622 -0.455 RESID 187 (N): HA 4.353 4.353 4.942 -0.589 RESID 187 (N): C 175.849 175.849 176.728 -0.879 RESID 187 (N): CA 55.714 55.714 53.568 2.146 RESID 187 (N): CB 39.130 39.130 38.195 0.935 RESID 187 (N): H 8.580 8.580 8.361 0.219 RESID 188 (F): N 129.985 129.985 127.129 2.856 RESID 188 (F): HA 4.573 4.573 4.362 0.211 RESID 188 (F): C 175.578 175.578 177.640 -2.062 RESID 188 (F): CA 61.728 61.728 62.264 -0.536 RESID 188 (F): CB 39.432 39.432 39.626 -0.194 RESID 188 (F): H 9.361 9.361 8.507 0.854 RESID 189 (L): N 119.113 119.113 118.693 0.420 RESID 189 (L): HA 3.801 3.801 4.021 -0.220 RESID 189 (L): C 179.601 179.601 178.130 1.471 RESID 189 (L): CA 58.509 58.509 58.007 0.502 RESID 189 (L): CB 39.877 39.877 41.071 -1.194 RESID 189 (L): H 8.562 8.562 8.156 0.406 RESID 190 (Y): HA 3.917 3.917 3.603 0.314 RESID 190 (Y): C 177.621 177.621 177.035 0.586 RESID 190 (Y): CA 60.808 60.808 60.947 -0.139 RESID 190 (Y): CB 39.769 39.769 38.113 1.656 RESID 191 (A): N 120.352 120.352 120.912 -0.560 RESID 191 (A): HA 4.315 4.315 3.887 0.428 RESID 191 (A): C 180.252 180.252 178.673 1.579 RESID 191 (A): CA 55.182 55.182 54.517 0.665 RESID 191 (A): CB 19.142 19.142 18.403 0.739 RESID 191 (A): H 7.993 7.993 8.831 -0.838 RESID 192 (A): N 121.409 121.409 121.460 -0.051 RESID 192 (A): HA 4.057 4.057 3.947 0.110 RESID 192 (A): C 178.575 178.575 179.532 -0.957 RESID 192 (A): CA 55.185 55.185 55.395 -0.210 RESID 192 (A): CB 16.198 16.198 18.022 -1.824 RESID 192 (A): H 9.297 9.297 8.356 0.941 RESID 193 (T): N 116.996 116.996 114.995 2.001 RESID 193 (T): HA 3.833 3.833 4.034 -0.201 RESID 193 (T): CA 69.138 69.138 67.385 1.753 RESID 193 (T): CB 67.365 67.365 68.389 -1.024 RESID 193 (T): H 8.226 8.226 7.427 0.799 RESID 194 (H): N 120.296 120.296 122.186 -1.890 RESID 194 (H): HA 4.236 4.236 4.320 -0.084 RESID 194 (H): C 175.962 175.962 176.597 -0.635 RESID 194 (H): CA 59.747 59.747 59.088 0.659 RESID 194 (H): CB 27.919 27.919 29.888 -1.969 RESID 194 (H): H 7.782 7.782 7.469 0.313 RESID 195 (A): N 121.290 121.290 122.160 -0.870 RESID 195 (A): HA 4.156 4.156 3.993 0.163 RESID 195 (A): CA 55.964 55.964 54.650 1.314 RESID 195 (A): CB 18.710 18.710 18.671 0.039 RESID 195 (A): H 8.690 8.690 8.220 0.470 RESID 196 (L): N 114.899 114.899 118.610 -3.711 RESID 196 (L): HA 4.170 4.170 3.962 0.208 RESID 196 (L): C 177.946 177.946 179.791 -1.845 RESID 196 (L): CA 56.228 56.228 57.580 -1.352 RESID 196 (L): CB 39.776 39.776 40.962 -1.186 RESID 196 (L): H 8.715 8.715 8.812 -0.097 RESID 197 (G): N 107.901 107.901 105.791 2.110 RESID 197 (G): C 178.641 178.641 175.237 3.404 RESID 197 (G): CA 47.567 47.567 46.944 0.623 RESID 197 (G): H 7.546 7.546 8.038 -0.492 RESID 198 (H): N 122.017 122.017 119.248 2.769 RESID 198 (H): HA 4.857 4.857 4.380 0.477 RESID 198 (H): C 179.874 179.874 178.477 1.397 RESID 198 (H): CA 58.522 58.522 57.905 0.617 RESID 198 (H): CB 27.546 27.546 29.279 -1.733 RESID 198 (H): H 7.196 7.196 7.155 0.041 RESID 199 (S): N 118.486 118.486 114.864 3.622 RESID 199 (S): HA 4.490 4.490 4.626 -0.136 RESID 199 (S): C 174.493 174.493 175.800 -1.307 RESID 199 (S): CA 58.173 58.173 59.986 -1.813 RESID 199 (S): CB 63.589 63.589 63.112 0.477 RESID 199 (S): H 7.884 7.884 7.746 0.138 RESID 200 (L): N 114.686 114.686 118.329 -3.643 RESID 200 (L): C 177.720 177.720 177.422 0.298 RESID 200 (L): CA 54.837 54.837 54.715 0.123 RESID 200 (L): CB 42.357 42.357 41.656 0.701 RESID 200 (L): H 7.108 7.108 7.099 0.009 RESID 201 (G): N 108.363 108.363 106.674 1.689 RESID 201 (G): C 174.008 174.008 174.795 -0.787 RESID 201 (G): CA 44.414 44.414 45.663 -1.249 RESID 201 (G): H 8.195 8.195 7.567 0.628 RESID 202 (M): N 119.635 119.635 121.515 -1.880 RESID 202 (M): HA 4.473 4.473 4.398 0.075 RESID 202 (M): C 176.593 176.593 175.171 1.422 RESID 202 (M): CA 54.500 54.500 55.507 -1.006 RESID 202 (M): CB 32.161 32.161 33.510 -1.349 RESID 202 (M): H 8.182 8.182 7.227 0.955 RESID 203 (G): N 109.749 109.749 112.792 -3.043 RESID 203 (G): C 174.042 174.042 173.420 0.622 RESID 203 (G): CA 43.004 43.004 43.453 -0.449 RESID 203 (G): H 8.405 8.405 8.440 -0.035 RESID 204 (H): N 115.732 115.732 118.053 -2.321 RESID 204 (H): HA 5.400 5.400 4.475 0.925 RESID 204 (H): C 174.430 174.430 174.717 -0.287 RESID 204 (H): CA 54.814 54.814 56.579 -1.765 RESID 204 (H): CB 29.826 29.826 30.502 -0.676 RESID 204 (H): H 8.364 8.364 8.550 -0.186 RESID 205 (S): N 115.484 115.484 114.540 0.944 RESID 205 (S): HA 4.766 4.766 4.588 0.178 RESID 205 (S): C 173.611 173.611 175.019 -1.408 RESID 205 (S): CA 54.729 54.729 57.069 -2.340 RESID 205 (S): CB 65.855 65.855 64.997 0.858 RESID 205 (S): H 7.231 7.231 8.454 -1.223 RESID 206 (S): N 119.263 119.263 120.249 -0.986 RESID 206 (S): HA 3.701 3.701 4.990 -1.289 RESID 206 (S): C 173.635 173.635 174.895 -1.260 RESID 206 (S): CA 63.846 63.846 58.546 5.300 RESID 206 (S): CB 63.764 63.764 63.711 0.053 RESID 206 (S): H 8.289 8.289 8.770 -0.481 RESID 207 (D): N 126.646 126.646 123.464 3.182 RESID 207 (D): HA 4.929 4.929 4.663 0.266 RESID 207 (D): C 174.614 174.614 175.358 -0.744 RESID 207 (D): CA 51.272 51.272 52.559 -1.288 RESID 207 (D): CB 41.288 41.288 42.332 -1.044 RESID 207 (D): H 8.541 8.541 7.883 0.658 RESID 208 (P): HA 3.787 3.787 3.824 -0.037 RESID 208 (P): C 177.467 177.467 175.725 1.742 RESID 208 (P): CA 62.836 62.836 63.964 -1.127 RESID 208 (P): CB 31.597 31.597 31.835 -0.238 RESID 209 (N): N 116.020 116.020 113.187 2.833 RESID 209 (N): HA 4.641 4.641 4.685 -0.044 RESID 209 (N): C 174.695 174.695 173.683 1.012 RESID 209 (N): CA 53.220 53.220 51.436 1.784 RESID 209 (N): CB 39.110 39.110 38.563 0.547 RESID 209 (N): H 8.350 8.350 7.946 0.404 RESID 210 (A): N 124.892 124.892 122.406 2.486 RESID 210 (A): HA 4.095 4.095 4.437 -0.342 RESID 210 (A): C 179.495 179.495 177.950 1.545 RESID 210 (A): CA 52.054 52.054 50.974 1.080 RESID 210 (A): CB 19.199 19.199 20.952 -1.753 RESID 210 (A): H 8.193 8.193 7.037 1.156 RESID 211 (V): N 130.402 130.402 123.470 6.932 RESID 211 (V): HA 4.263 4.263 3.875 0.388 RESID 211 (V): C 179.408 179.408 176.634 2.774 RESID 211 (V): CA 65.052 65.052 65.608 -0.556 RESID 211 (V): CB 30.983 30.983 32.442 -1.459 RESID 211 (V): H 11.592 11.592 8.271 3.321 RESID 212 (M): N 113.285 113.285 115.675 -2.390 RESID 212 (M): C 176.996 176.996 175.753 1.243 RESID 212 (M): CA 53.614 53.614 53.193 0.421 RESID 212 (M): CB 26.975 26.975 30.672 -3.697 RESID 212 (M): H 7.724 7.724 7.899 -0.175 RESID 213 (Y): N 129.919 129.919 124.981 4.938 RESID 213 (Y): HA 5.696 5.696 4.481 1.215 RESID 213 (Y): C 178.411 178.411 175.553 2.858 RESID 213 (Y): CA 57.131 57.131 57.236 -0.105 RESID 213 (Y): CB 39.167 39.167 38.548 0.619 RESID 213 (Y): H 7.902 7.902 7.407 0.495 RESID 214 (P): HA 3.475 3.475 4.388 -0.913 RESID 214 (P): C 177.694 177.694 177.005 0.689 RESID 214 (P): CA 66.028 66.028 64.027 2.001 RESID 214 (P): CB 32.823 32.823 31.840 0.983 RESID 215 (T): N 104.450 104.450 111.088 -6.638 RESID 215 (T): HA 4.444 4.444 4.302 0.142 RESID 215 (T): C 173.429 173.429 173.562 -0.133 RESID 215 (T): CA 60.528 60.528 60.129 0.399 RESID 215 (T): CB 69.614 69.614 67.549 2.065 RESID 215 (T): H 6.407 6.407 7.621 -1.214 RESID 216 (Y): N 124.618 124.618 124.459 0.159 RESID 216 (Y): HA 4.232 4.232 4.334 -0.102 RESID 216 (Y): C 175.669 175.669 175.637 0.032 RESID 216 (Y): CA 58.587 58.587 59.405 -0.818 RESID 216 (Y): CB 40.891 40.891 38.404 2.487 RESID 216 (Y): H 8.331 8.331 7.755 0.576 RESID 217 (G): N 116.089 116.089 116.368 -0.279 RESID 217 (G): C 173.560 173.560 174.841 -1.281 RESID 217 (G): CA 45.318 45.318 44.620 0.698 RESID 217 (G): H 7.695 7.695 8.821 -1.126 RESID 218 (N): N 120.167 120.167 119.407 0.760 RESID 218 (N): HA 4.666 4.666 4.503 0.163 RESID 218 (N): C 175.343 175.343 176.499 -1.156 RESID 218 (N): CA 53.615 53.615 54.957 -1.342 RESID 218 (N): CB 38.546 38.546 38.754 -0.208 RESID 218 (N): H 8.237 8.237 8.330 -0.093 RESID 219 (G): N 109.322 109.322 105.463 3.859 RESID 219 (G): C 172.842 172.842 172.157 0.685 RESID 219 (G): CA 44.718 44.718 44.839 -0.121 RESID 219 (G): H 8.027 8.027 7.628 0.399 RESID 220 (D): N 123.006 123.006 121.839 1.167 RESID 220 (D): H 8.273 8.273 8.286 -0.013 RESID 221 (P): C 177.138 177.138 176.666 0.472 RESID 221 (P): CA 57.063 57.063 62.825 -5.762 RESID 221 (P): CB 31.696 31.696 32.333 -0.637 RESID 222 (Q): N 116.718 116.718 122.830 -6.112 RESID 222 (Q): HA 4.336 4.336 4.261 0.075 RESID 222 (Q): C 176.321 176.321 176.843 -0.522 RESID 222 (Q): CA 57.143 57.143 57.721 -0.577 RESID 222 (Q): CB 29.497 29.497 29.332 0.165 RESID 222 (Q): H 8.240 8.240 8.797 -0.557 RESID 223 (N): N 118.368 118.368 115.009 3.359 RESID 223 (N): HA 4.916 4.916 4.832 0.084 RESID 223 (N): C 173.271 173.271 174.587 -1.316 RESID 223 (N): CA 52.596 52.596 53.034 -0.438 RESID 223 (N): CB 39.215 39.215 40.283 -1.068 RESID 223 (N): H 7.946 7.946 8.362 -0.416 RESID 224 (F): N 118.429 118.429 119.390 -0.961 RESID 224 (F): HA 4.451 4.451 4.396 0.055 RESID 224 (F): C 172.897 172.897 173.157 -0.260 RESID 224 (F): CA 58.409 58.409 58.475 -0.066 RESID 224 (F): CB 39.701 39.701 39.085 0.616 RESID 224 (F): H 6.992 6.992 7.775 -0.783 RESID 225 (K): N 121.714 121.714 125.805 -4.091 RESID 225 (K): HA 4.430 4.430 3.842 0.588 RESID 225 (K): C 174.664 174.664 174.882 -0.218 RESID 225 (K): CA 54.312 54.312 54.362 -0.050 RESID 225 (K): CB 34.727 34.727 35.024 -0.297 RESID 225 (K): H 7.709 7.709 7.933 -0.224 RESID 226 (L): N 119.026 119.026 121.559 -2.533 RESID 226 (L): HA 4.140 4.140 3.998 0.142 RESID 226 (L): C 177.495 177.495 176.552 0.943 RESID 226 (L): CA 55.599 55.599 55.013 0.586 RESID 226 (L): CB 41.281 41.281 42.493 -1.212 RESID 226 (L): H 8.015 8.015 8.100 -0.085 RESID 227 (S): N 120.320 120.320 115.241 5.079 RESID 227 (S): HA 4.600 4.600 4.484 0.116 RESID 227 (S): C 175.492 175.492 175.580 -0.088 RESID 227 (S): CA 57.239 57.239 56.893 0.346 RESID 227 (S): CB 66.278 66.278 65.272 1.006 RESID 227 (S): H 9.654 9.654 8.058 1.596 RESID 228 (Q): N 127.511 127.511 124.324 3.187 RESID 228 (Q): HA 4.694 4.694 4.033 0.661 RESID 228 (Q): H 8.248 8.248 8.714 -0.466 RESID 229 (D): N 124.358 124.358 120.293 4.065 RESID 229 (D): HA 4.374 4.374 4.425 -0.051 RESID 229 (D): C 178.793 178.793 177.989 0.804 RESID 229 (D): CA 58.142 58.142 56.431 1.711 RESID 229 (D): CB 43.242 43.242 40.477 2.765 RESID 229 (D): H 8.138 8.138 8.195 -0.057 RESID 230 (D): N 119.694 119.694 120.159 -0.465 RESID 230 (D): HA 4.422 4.422 4.505 -0.083 RESID 230 (D): C 177.736 177.736 178.461 -0.725 RESID 230 (D): CA 57.922 57.922 57.408 0.513 RESID 230 (D): CB 43.236 43.236 40.904 2.332 RESID 230 (D): H 7.393 7.393 7.861 -0.468 RESID 231 (I): N 120.364 120.364 119.548 0.816 RESID 231 (I): HA 3.665 3.665 3.910 -0.245 RESID 231 (I): C 177.631 177.631 177.683 -0.052 RESID 231 (I): CA 65.499 65.499 62.489 3.010 RESID 231 (I): CB 38.513 38.513 37.163 1.350 RESID 231 (I): H 8.115 8.115 7.687 0.428 RESID 232 (K): N 119.156 119.156 120.836 -1.680 RESID 232 (K): HA 4.114 4.114 4.068 0.046 RESID 232 (K): C 180.574 180.574 179.288 1.286 RESID 232 (K): CA 59.560 59.560 59.888 -0.328 RESID 232 (K): CB 31.797 31.797 31.673 0.124 RESID 232 (K): H 8.607 8.607 8.470 0.137 RESID 233 (G): N 106.425 106.425 107.839 -1.414 RESID 233 (G): C 176.098 176.098 175.838 0.260 RESID 233 (G): CA 47.637 47.637 46.673 0.964 RESID 233 (G): H 8.075 8.075 7.661 0.414 RESID 234 (I): N 125.119 125.119 121.764 3.355 RESID 234 (I): C 178.231 178.231 177.231 1.000 RESID 234 (I): CA 61.593 61.593 63.338 -1.745 RESID 234 (I): CB 37.546 37.546 38.123 -0.577 RESID 234 (I): H 8.539 8.539 7.482 1.057 RESID 235 (Q): N 122.877 122.877 119.368 3.509 RESID 235 (Q): HA 4.357 4.357 4.027 0.330 RESID 235 (Q): C 180.105 180.105 178.436 1.669 RESID 235 (Q): CA 57.887 57.887 59.386 -1.498 RESID 235 (Q): CB 27.537 27.537 28.619 -1.083 RESID 235 (Q): H 8.296 8.296 8.622 -0.326 RESID 236 (K): N 123.678 123.678 118.474 5.204 RESID 236 (K): HA 4.082 4.082 4.253 -0.171 RESID 236 (K): C 178.169 178.169 177.711 0.458 RESID 236 (K): CA 59.376 59.376 58.527 0.849 RESID 236 (K): CB 31.978 31.978 31.908 0.070 RESID 236 (K): H 8.024 8.024 7.644 0.380 RESID 237 (L): N 116.873 116.873 119.674 -2.801 RESID 237 (L): HA 3.987 3.987 4.244 -0.257 RESID 237 (L): C 177.893 177.893 178.251 -0.358 RESID 237 (L): CA 57.439 57.439 57.050 0.389 RESID 237 (L): CB 43.613 43.613 42.737 0.876 RESID 237 (L): H 6.888 6.888 7.442 -0.554 RESID 238 (Y): N 112.237 112.237 117.258 -5.021 RESID 238 (Y): HA 4.651 4.651 4.478 0.173 RESID 238 (Y): C 176.082 176.082 176.935 -0.853 RESID 238 (Y): CA 59.636 59.636 60.233 -0.597 RESID 238 (Y): CB 41.398 41.398 40.116 1.282 RESID 238 (Y): H 7.445 7.445 8.689 -1.244 RESID 239 (G): N 110.906 110.906 105.456 5.450 RESID 239 (G): C 171.269 171.269 172.593 -1.324 RESID 239 (G): CA 43.886 43.886 45.198 -1.312 RESID 239 (G): H 8.443 8.443 8.047 0.396 RESID 240 (K): N 114.281 114.281 121.615 -7.334 RESID 240 (K): HA 4.738 4.738 4.532 0.206 RESID 240 (K): C 177.527 177.527 176.899 0.628 RESID 240 (K): CA 54.958 54.958 55.558 -0.600 RESID 240 (K): CB 34.275 34.275 34.073 0.202 RESID 240 (K): H 7.873 7.873 8.305 -0.432 RESID 241 (R): N 123.758 123.758 121.972 1.786 RESID 241 (R): HA 3.997 3.997 4.143 -0.146 RESID 241 (R): C 176.026 176.026 175.983 0.043 RESID 241 (R): CA 57.492 57.492 57.551 -0.059 RESID 241 (R): CB 30.371 30.371 30.184 0.187 RESID 241 (R): H 7.742 7.742 8.486 -0.744 RESID 246 (K): HA 4.340 4.340 4.463 -0.123 RESID 246 (K): C 175.403 175.403 173.608 1.795 RESID 246 (K): CA 56.509 56.509 56.353 0.156 RESID 246 (K): CB 32.858 32.858 34.568 -1.710 N HA C CA CB H RESID 3 (E): 1.261 -0.629 -1.218 -0.157 -0.151 -0.267 RESID 4 (A): 0.716 0.249 -1.695 0.190 0.585 -0.242 RESID 5 (G): 0.082 ----- -0.611 1.511 ----- -0.334 RESID 6 (G): 0.711 ----- 0.547 0.048 ----- 0.481 RESID 7 (M): -0.961 0.068 0.088 -1.075 -1.125 0.222 RESID 8 (S): 2.935 -0.564 -0.821 1.198 0.387 0.400 RESID 9 (E): -0.702 0.172 0.189 0.441 -0.173 -0.137 RESID 10 (L): -1.403 ----- 0.558 -0.014 -0.308 -0.045 RESID 11 (Q): 1.033 0.051 0.039 -0.084 -0.587 0.144 RESID 12 (W): -0.945 -0.055 0.601 -0.179 -0.016 0.519 RESID 13 (E): 2.838 ----- 0.167 0.239 -0.774 -0.021 RESID 14 (Q): 1.988 0.320 0.974 0.303 -0.813 -0.194 RESID 15 (A): 1.408 0.263 0.168 -0.969 0.566 0.552 RESID 16 (Q): 0.047 -0.223 -0.416 1.025 0.067 0.454 RESID 17 (D): 0.130 0.177 -0.982 0.252 1.173 0.430 RESID 18 (Y): 3.071 0.092 0.446 0.850 1.542 0.034 RESID 19 (L): -1.342 -0.293 2.139 0.570 -1.279 0.620 RESID 20 (K): 4.500 0.063 -0.652 0.613 0.203 1.193 RESID 21 (R): -0.455 -0.408 -0.052 0.843 0.069 0.178 RESID 22 (F): -5.900 0.430 -0.281 -1.591 -0.249 0.478 RESID 23 (Y): -3.022 ----- -1.276 1.122 1.157 0.185 RESID 24 (L): -0.958 0.172 1.530 0.740 -4.088 -0.189 RESID 25 (Y): -2.997 -0.359 -0.820 0.503 0.304 -0.593 RESID 26 (D): 4.083 -0.599 -1.060 -1.129 -2.061 -0.253 RESID 27 (S): ----- ----- -0.903 -0.664 -0.259 ----- RESID 28 (E): -0.110 0.169 -0.310 -1.213 0.097 -0.493 RESID 29 (T): 1.391 -0.033 1.216 -0.757 0.379 -0.146 RESID 30 (K): ----- -0.030 ----- ----- ----- 0.559 RESID 31 (N): ----- -0.262 ----- ----- -1.738 ----- RESID 32 (A): 3.371 0.031 -0.623 -0.652 -0.367 -0.290 RESID 33 (N): 0.004 0.170 -0.259 -1.648 -0.208 0.074 RESID 34 (S): 1.680 0.315 -0.824 -1.373 1.553 -0.203 RESID 35 (L): 1.849 -0.399 -0.081 0.165 -0.978 0.786 RESID 36 (E): -0.442 0.012 -0.386 -0.201 0.045 0.334 RESID 37 (A): -0.370 0.161 2.132 0.224 -0.167 0.313 RESID 38 (K): -0.966 0.313 -0.903 -0.814 -0.402 0.252 RESID 39 (L): 3.524 -0.012 0.194 -0.080 -0.665 0.098 RESID 40 (K): -2.304 0.410 0.203 0.298 -0.582 0.280 RESID 41 (E): 2.817 -0.049 -0.094 0.790 0.521 -0.031 RESID 42 (M): 2.485 -0.175 -0.546 1.256 -2.094 -0.213 RESID 43 (Q): 1.218 -0.108 -1.226 0.289 -1.976 0.264 RESID 44 (K): 0.805 -0.165 1.245 1.404 0.013 0.814 RESID 45 (F): 3.352 -0.404 1.232 2.605 0.736 0.882 RESID 46 (F): -2.653 0.074 -1.787 0.830 -0.759 0.139 RESID 47 (G): 3.429 ----- 0.495 1.790 ----- -0.090 RESID 48 (L): 2.444 0.244 -1.905 -1.738 0.659 1.148 RESID 49 (P): ----- -0.145 0.101 -0.327 -0.762 ----- RESID 50 (I): 9.819 0.113 0.971 -1.163 -0.544 0.818 RESID 51 (T): -6.319 0.107 1.289 0.958 1.322 0.270 RESID 52 (G): -0.211 ----- -2.869 0.854 ----- 0.303 RESID 53 (M): -1.147 -0.623 0.129 -0.876 -0.613 0.594 RESID 54 (L): -0.370 -0.659 0.197 -0.237 -0.367 -0.449 RESID 55 (N): -3.635 0.238 0.681 -1.018 1.711 -1.628 RESID 56 (S): 3.977 0.214 -0.172 -1.308 0.363 0.087 RESID 57 (R): 2.738 -0.049 0.648 -0.137 -0.474 -0.667 RESID 58 (V): -2.046 -0.206 -0.185 0.135 0.777 -0.258 RESID 59 (I): 1.246 -0.305 -0.501 0.322 -0.134 -0.493 RESID 60 (E): -2.157 -0.258 1.220 -0.388 0.051 0.371 RESID 61 (I): 3.130 -0.472 2.399 1.114 -0.917 -0.266 RESID 62 (M): 4.105 -0.763 -1.047 2.046 -1.294 0.355 RESID 63 (Q): 0.328 0.127 0.255 -0.075 -0.504 0.180 RESID 64 (K): -0.026 0.061 -0.241 1.123 -1.179 -0.296 RESID 65 (P): ----- -2.119 0.087 -0.052 -0.650 ----- RESID 66 (R): -7.616 -0.085 0.284 -1.482 3.508 -0.528 RESID 67 (C): 3.025 -0.425 -0.248 2.554 -1.569 -0.225 RESID 68 (G): 4.209 ----- -2.202 1.272 ----- 0.413 RESID 69 (V): 5.201 -0.622 -0.891 2.518 -1.618 1.491 RESID 70 (P): ----- 0.201 -1.012 0.724 0.178 ----- RESID 71 (D): -0.765 0.222 -1.122 -0.876 -1.135 -0.490 RESID 72 (V): -2.185 0.122 0.376 -1.168 1.490 -0.498 RESID 73 (A): -2.273 -0.235 1.386 0.423 -1.214 0.078 RESID 74 (E): 2.161 -0.248 2.150 0.082 -1.375 0.018 RESID 75 (Y): -0.412 -0.158 0.919 0.037 -0.452 -0.519 RESID 76 (S): 1.559 -0.396 0.269 -0.789 0.122 -0.731 RESID 77 (L): 2.981 -0.491 -0.306 1.178 -0.163 -0.495 RESID 78 (F): -1.336 0.618 -0.501 -5.030 1.889 -0.677 RESID 79 (P): ----- -0.082 0.858 0.994 -0.376 ----- RESID 80 (N): -4.227 -0.003 -0.372 -0.207 1.174 -0.368 RESID 81 (S): ----- 0.335 ----- -1.855 1.251 ----- RESID 82 (P): ----- 0.159 -1.934 -0.801 -0.831 ----- RESID 83 (K): -4.413 -0.164 -1.074 -1.218 0.987 -0.114 RESID 84 (W): 2.007 -0.665 -0.466 -0.762 0.451 -0.390 RESID 85 (T): -3.530 0.181 -0.137 0.863 0.038 0.431 RESID 86 (S): -0.745 0.102 -1.778 -1.960 0.222 -0.616 RESID 87 (K): 0.655 -0.155 ----- 0.451 -0.529 -0.114 RESID 88 (V): -1.614 -0.188 1.144 -0.201 -0.844 0.078 RESID 89 (V): 6.884 0.016 0.885 0.880 1.181 -0.431 RESID 90 (T): 2.506 0.527 1.014 -0.437 -0.520 1.005 RESID 91 (Y): 2.757 0.177 -1.503 -0.452 1.227 0.578 RESID 92 (R): 0.006 0.088 -0.804 0.108 0.042 -0.495 RESID 93 (I): 0.551 0.397 -1.042 -1.453 -0.575 0.008 RESID 94 (V): -1.625 -0.043 -0.698 -1.220 0.489 1.207 RESID 95 (S): 2.165 0.050 -1.848 -0.555 0.448 -0.151 RESID 96 (Y): -1.774 -0.843 0.897 2.489 0.813 0.140 RESID 97 (T): ----- ----- ----- -1.510 -2.463 ----- RESID 98 (R): 1.606 0.263 0.765 -0.927 0.196 0.220 RESID 99 (D): 1.036 -0.092 -0.291 -0.284 0.246 1.023 RESID 100 (L): -0.322 0.245 -0.532 -0.895 1.685 -0.832 RESID 102 (H): ----- 0.127 0.285 -0.350 -1.436 ----- RESID 103 (I): -2.605 0.399 0.133 -1.057 -0.098 0.169 RESID 104 (T): 2.381 0.048 -0.657 -0.421 -0.414 -0.650 RESID 105 (V): 2.163 0.491 0.600 0.431 -0.142 -0.749 RESID 106 (D): 0.461 -0.019 1.430 0.606 -0.620 0.749 RESID 107 (R): 1.905 0.061 0.878 0.919 0.789 0.516 RESID 108 (L): 0.763 0.087 -0.189 0.330 0.385 0.982 RESID 109 (V): 2.518 -0.310 -0.766 1.609 0.679 0.827 RESID 110 (S): -3.032 0.212 -0.024 0.142 0.040 -0.219 RESID 111 (K): 0.245 -0.044 -0.472 0.467 -0.083 0.212 RESID 112 (A): 2.891 -0.341 0.316 0.700 0.939 0.499 RESID 113 (L): -4.373 -0.361 1.580 -0.257 -1.414 -0.546 RESID 114 (N): -1.183 0.013 -0.427 -0.727 0.134 -0.197 RESID 115 (M): 3.035 -0.017 -0.331 0.431 -0.655 0.301 RESID 116 (W): -1.214 0.187 -0.121 0.500 1.205 -0.747 RESID 117 (G): -1.916 ----- -1.095 0.520 ----- 1.049 RESID 118 (K): -1.421 0.207 -0.300 0.093 -0.054 0.107 RESID 119 (E): -2.476 0.478 2.243 -1.017 0.108 0.139 RESID 120 (I): -2.559 0.723 0.654 1.175 2.597 0.062 RESID 121 (P): ----- 0.343 -2.053 -1.339 -2.134 ----- RESID 122 (L): 2.176 0.095 -2.810 -0.805 2.824 -0.656 RESID 123 (H): 3.839 -0.073 -0.798 -0.713 1.213 -0.703 RESID 124 (F): -3.796 0.376 -0.166 0.955 0.715 -0.344 RESID 125 (R): 0.278 -0.046 -2.375 -0.602 -0.388 -0.087 RESID 126 (K): 6.151 -0.783 0.475 0.439 -0.525 -0.087 RESID 127 (V): 4.750 0.340 0.466 -1.535 2.390 0.519 RESID 128 (V): -3.106 0.317 -0.110 0.338 0.699 0.351 RESID 129 (W): -1.210 -0.113 -1.708 -1.192 2.556 0.157 RESID 130 (G): -3.741 ----- -0.856 0.009 ----- -0.355 RESID 131 (T): 1.245 -0.294 -0.962 2.083 -0.623 0.114 RESID 132 (A): 5.817 -0.028 -0.933 -1.376 1.575 -0.503 RESID 133 (D): 2.719 -0.235 0.462 1.129 -1.476 -0.079 RESID 134 (I): 4.920 -0.384 -0.738 -0.202 -0.458 0.657 RESID 135 (M): 1.112 -0.217 0.537 1.473 -1.238 -1.539 RESID 136 (I): 1.156 0.784 -0.263 1.031 4.591 0.496 RESID 137 (G): -0.673 ----- -0.903 1.510 ----- 0.753 RESID 138 (F): 0.866 0.326 -0.276 -0.702 0.137 -0.715 RESID 139 (A): -0.417 0.062 -0.678 -1.191 1.591 0.539 RESID 140 (R): -1.899 0.290 -2.044 -1.109 1.128 0.056 RESID 141 (G): 0.334 ----- 0.573 -0.974 ----- -0.357 RESID 142 (A): 0.229 0.025 -0.552 1.027 -0.169 0.488 RESID 143 (H): 5.571 0.639 -1.784 -0.019 -1.675 1.015 RESID 144 (G): 4.238 ----- 0.571 1.223 ----- -2.591 RESID 145 (D): -0.292 -0.040 0.482 -1.131 -0.392 -0.387 RESID 146 (S): 9.549 -0.179 -2.024 -0.317 -1.012 -0.320 RESID 147 (Y): 1.795 0.531 -3.258 -3.985 0.007 -0.926 RESID 148 (P): ----- 0.613 2.777 1.222 -1.113 ----- RESID 149 (F): 2.224 ----- 0.850 -1.087 -0.005 0.459 RESID 150 (D): -1.069 0.538 0.605 -1.241 2.287 -0.306 RESID 151 (G): 0.365 ----- -2.172 -0.363 ----- 1.054 RESID 152 (P): ----- -0.441 1.485 0.804 -0.910 ----- RESID 153 (G): 5.169 ----- 0.988 -0.806 ----- 2.533 RESID 154 (N): -0.064 -0.195 -0.468 2.195 -1.139 0.802 RESID 155 (T): 6.878 1.285 3.558 -0.962 2.098 0.878 RESID 156 (L): 0.435 0.261 -0.184 -1.011 1.583 0.105 RESID 157 (A): -0.415 0.477 0.565 -0.652 1.533 -0.383 RESID 158 (H): -6.590 -0.350 -2.222 2.044 -0.839 0.971 RESID 159 (A): -9.038 0.686 -1.189 0.620 2.274 -2.030 RESID 160 (F): -1.661 -0.257 0.138 1.608 0.565 0.276 RESID 161 (A): 1.718 -0.101 -0.277 1.519 -2.780 -0.358 RESID 162 (P): ----- -1.124 -2.309 1.714 1.733 ----- RESID 163 (G): -2.262 ----- -1.452 -0.331 ----- -1.786 RESID 165 (G): -4.971 ----- 2.454 -0.845 ----- 1.172 RESID 166 (L): ----- -0.025 -1.048 0.140 -0.482 ----- RESID 167 (G): -0.965 ----- 0.416 2.488 ----- 0.359 RESID 168 (G): 14.358 ----- -1.571 1.427 ----- -0.337 RESID 169 (D): 3.867 ----- 0.328 2.778 -3.083 1.073 RESID 170 (A): -1.377 0.366 -0.553 0.396 1.242 -0.044 RESID 171 (H): -0.778 0.480 -0.945 -2.346 1.758 0.811 RESID 172 (F): 0.063 -0.031 -0.165 0.213 0.862 0.201 RESID 173 (D): 0.692 -1.029 0.737 0.900 -0.722 -0.894 RESID 174 (E): 6.080 ----- -0.715 -1.843 0.529 0.810 RESID 175 (D): -0.017 0.066 -0.408 0.327 -1.033 0.052 RESID 176 (E): -3.638 ----- -1.145 -1.060 -4.263 -0.967 RESID 177 (R): 2.150 0.237 -0.569 -1.629 -1.719 -0.716 RESID 178 (W): 4.049 -0.120 -0.538 0.154 0.021 0.491 RESID 179 (T): -4.133 0.385 0.414 -2.737 0.551 0.554 RESID 180 (D): -1.427 -0.839 -2.328 -0.737 -0.047 -0.058 RESID 181 (G): 2.399 ----- -1.513 1.053 ----- 0.065 RESID 182 (S): 0.976 -0.124 -0.228 -1.436 0.389 -0.150 RESID 183 (S): 3.466 -0.262 0.793 1.718 0.981 0.292 RESID 184 (L): 3.005 -0.439 -0.535 1.272 -0.778 -0.181 RESID 185 (G): -0.591 ----- -2.671 -0.246 ----- 0.478 RESID 186 (I): 2.616 -0.210 -1.094 -0.938 0.486 0.419 RESID 187 (N): -0.455 -0.589 -0.879 2.146 0.935 0.219 RESID 188 (F): 2.856 0.211 -2.062 -0.536 -0.194 0.854 RESID 189 (L): 0.420 -0.220 1.471 0.502 -1.194 0.406 RESID 190 (Y): ----- 0.314 0.586 -0.139 1.656 ----- RESID 191 (A): -0.560 0.428 1.579 0.665 0.739 -0.838 RESID 192 (A): -0.051 0.110 -0.957 -0.210 -1.824 0.941 RESID 193 (T): 2.001 -0.201 ----- 1.753 -1.024 0.799 RESID 194 (H): -1.890 -0.084 -0.635 0.659 -1.969 0.313 RESID 195 (A): -0.870 0.163 ----- 1.314 0.039 0.470 RESID 196 (L): -3.711 0.208 -1.845 -1.352 -1.186 -0.097 RESID 197 (G): 2.110 ----- 3.404 0.623 ----- -0.492 RESID 198 (H): 2.769 0.477 1.397 0.617 -1.733 0.041 RESID 199 (S): 3.622 -0.136 -1.307 -1.813 0.477 0.138 RESID 200 (L): -3.643 ----- 0.298 0.123 0.701 0.009 RESID 201 (G): 1.689 ----- -0.787 -1.249 ----- 0.628 RESID 202 (M): -1.880 0.075 1.422 -1.006 -1.349 0.955 RESID 203 (G): -3.043 ----- 0.622 -0.449 ----- -0.035 RESID 204 (H): -2.321 0.925 -0.287 -1.765 -0.676 -0.186 RESID 205 (S): 0.944 0.178 -1.408 -2.340 0.858 -1.223 RESID 206 (S): -0.986 -1.289 -1.260 5.300 0.053 -0.481 RESID 207 (D): 3.182 0.266 -0.744 -1.288 -1.044 0.658 RESID 208 (P): ----- -0.037 1.742 -1.127 -0.238 ----- RESID 209 (N): 2.833 -0.044 1.012 1.784 0.547 0.404 RESID 210 (A): 2.486 -0.342 1.545 1.080 -1.753 1.156 RESID 211 (V): 6.932 0.388 2.774 -0.556 -1.459 3.321 RESID 212 (M): -2.390 ----- 1.243 0.421 -3.697 -0.175 RESID 213 (Y): 4.938 1.215 2.858 -0.105 0.619 0.495 RESID 214 (P): ----- -0.913 0.689 2.001 0.983 ----- RESID 215 (T): -6.638 0.142 -0.133 0.399 2.065 -1.214 RESID 216 (Y): 0.159 -0.102 0.032 -0.818 2.487 0.576 RESID 217 (G): -0.279 ----- -1.281 0.698 ----- -1.126 RESID 218 (N): 0.760 0.163 -1.156 -1.342 -0.208 -0.093 RESID 219 (G): 3.859 ----- 0.685 -0.121 ----- 0.399 RESID 220 (D): 1.167 ----- ----- ----- ----- -0.013 RESID 221 (P): ----- ----- 0.472 -5.762 -0.637 ----- RESID 222 (Q): -6.112 0.075 -0.522 -0.577 0.165 -0.557 RESID 223 (N): 3.359 0.084 -1.316 -0.438 -1.068 -0.416 RESID 224 (F): -0.961 0.055 -0.260 -0.066 0.616 -0.783 RESID 225 (K): -4.091 0.588 -0.218 -0.050 -0.297 -0.224 RESID 226 (L): -2.533 0.142 0.943 0.586 -1.212 -0.085 RESID 227 (S): 5.079 0.116 -0.088 0.346 1.006 1.596 RESID 228 (Q): 3.187 0.661 ----- ----- ----- -0.466 RESID 229 (D): 4.065 -0.051 0.804 1.711 2.765 -0.057 RESID 230 (D): -0.465 -0.083 -0.725 0.513 2.332 -0.468 RESID 231 (I): 0.816 -0.245 -0.052 3.010 1.350 0.428 RESID 232 (K): -1.680 0.046 1.286 -0.328 0.124 0.137 RESID 233 (G): -1.414 ----- 0.260 0.964 ----- 0.414 RESID 234 (I): 3.355 ----- 1.000 -1.745 -0.577 1.057 RESID 235 (Q): 3.509 0.330 1.669 -1.498 -1.083 -0.326 RESID 236 (K): 5.204 -0.171 0.458 0.849 0.070 0.380 RESID 237 (L): -2.801 -0.257 -0.358 0.389 0.876 -0.554 RESID 238 (Y): -5.021 0.173 -0.853 -0.597 1.282 -1.244 RESID 239 (G): 5.450 ----- -1.324 -1.312 ----- 0.396 RESID 240 (K): -7.334 0.206 0.628 -0.600 0.202 -0.432 RESID 241 (R): 1.786 -0.146 0.043 -0.059 0.187 -0.744 RESID 246 (K): ----- -0.123 1.795 0.156 -1.710 ----- DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 217 Average Difference: -0.551 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 249 Average Difference: -0.016 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.180 ppm Count: 230 Average Difference: 0.113 +/- 1.177 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 235 Average Difference: 0.001 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 211 Average Difference: 0.017 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 218 Average Difference: -0.067 +/- 0.688 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.326 -0.019 RESID 2 (Q): C 176.492 176.492 176.986 -0.494 RESID 2 (Q): CA 56.749 56.749 56.337 0.412 RESID 2 (Q): CB 28.654 28.654 28.183 0.471 RESID 3 (E): N 121.668 121.668 123.050 -1.382 RESID 3 (E): HA 3.789 3.789 4.068 -0.279 RESID 3 (E): C 176.278 176.278 178.347 -2.069 RESID 3 (E): CA 57.059 57.059 59.184 -2.125 RESID 3 (E): CB 29.691 29.691 28.832 0.859 RESID 3 (E): H 8.331 8.331 8.980 -0.649 RESID 4 (A): N 124.493 124.493 121.656 2.837 RESID 4 (A): HA 4.510 4.510 4.079 0.431 RESID 4 (A): C 178.428 178.428 179.716 -1.288 RESID 4 (A): CA 54.677 54.677 54.280 0.397 RESID 4 (A): CB 18.709 18.709 18.068 0.641 RESID 4 (A): H 8.131 8.131 8.371 -0.240 RESID 5 (G): N 108.204 108.204 108.359 -0.155 RESID 5 (G): C 174.858 174.858 175.392 -0.534 RESID 5 (G): CA 47.661 47.661 46.467 1.194 RESID 5 (G): H 8.279 8.279 8.256 0.023 RESID 6 (G): N 108.820 108.820 107.746 1.074 RESID 6 (G): C 174.189 174.189 174.248 -0.059 RESID 6 (G): CA 44.413 44.413 44.136 0.277 RESID 6 (G): H 8.246 8.246 7.690 0.556 RESID 7 (M): N 119.938 119.938 119.961 -0.023 RESID 7 (M): HA 4.659 4.659 4.423 0.236 RESID 7 (M): C 176.191 176.191 176.523 -0.332 RESID 7 (M): CA 54.799 54.799 55.330 -0.531 RESID 7 (M): CB 33.046 33.046 32.828 0.218 RESID 7 (M): H 8.005 8.005 7.431 0.574 RESID 8 (S): N 118.919 118.919 116.889 2.030 RESID 8 (S): HA 4.239 4.239 4.399 -0.160 RESID 8 (S): C 174.949 174.949 175.481 -0.532 RESID 8 (S): CA 58.160 58.160 58.510 -0.350 RESID 8 (S): CB 65.440 65.440 64.030 1.410 RESID 8 (S): H 8.731 8.731 8.301 0.430 RESID 9 (E): N 122.442 122.442 121.821 0.621 RESID 9 (E): HA 4.321 4.321 4.127 0.194 RESID 9 (E): C 178.604 178.604 178.731 -0.127 RESID 9 (E): CA 59.467 59.467 59.614 -0.146 RESID 9 (E): CB 29.176 29.176 29.438 -0.262 RESID 9 (E): H 8.901 8.901 8.889 0.012 RESID 10 (L): N 120.568 120.568 116.136 4.432 RESID 10 (L): C 179.307 179.307 178.850 0.457 RESID 10 (L): CA 57.480 57.480 57.992 -0.512 RESID 10 (L): CB 41.575 41.575 40.968 0.607 RESID 10 (L): H 8.020 8.020 7.905 0.115 RESID 11 (Q): N 119.930 119.930 119.127 0.803 RESID 11 (Q): HA 4.134 4.134 4.013 0.121 RESID 11 (Q): C 178.330 178.330 178.199 0.131 RESID 11 (Q): CA 58.818 58.818 58.877 -0.059 RESID 11 (Q): CB 27.864 27.864 28.250 -0.386 RESID 11 (Q): H 7.811 7.811 7.719 0.092 RESID 12 (W): N 121.031 121.031 120.077 0.954 RESID 12 (W): HA 4.414 4.414 4.394 0.020 RESID 12 (W): C 178.874 178.874 178.119 0.755 RESID 12 (W): CA 60.507 60.507 59.583 0.924 RESID 12 (W): CB 29.387 29.387 29.717 -0.330 RESID 12 (W): H 8.205 8.205 7.620 0.585 RESID 13 (E): N 121.877 121.877 120.485 1.392 RESID 13 (E): C 179.425 179.425 178.703 0.722 RESID 13 (E): CA 60.037 60.037 59.881 0.156 RESID 13 (E): CB 28.922 28.922 29.588 -0.666 RESID 13 (E): H 8.434 8.434 8.422 0.012 RESID 14 (Q): N 120.449 120.449 118.057 2.392 RESID 14 (Q): HA 4.238 4.238 4.073 0.165 RESID 14 (Q): C 179.210 179.210 178.207 1.003 RESID 14 (Q): CA 58.882 58.882 58.899 -0.017 RESID 14 (Q): CB 27.750 27.750 28.241 -0.491 RESID 14 (Q): H 8.124 8.124 7.938 0.186 RESID 15 (A): N 123.114 123.114 120.806 2.308 RESID 15 (A): HA 4.390 4.390 3.700 0.690 RESID 15 (A): C 179.352 179.352 179.425 -0.073 RESID 15 (A): CA 54.965 54.965 55.494 -0.529 RESID 15 (A): CB 18.663 18.663 17.609 1.054 RESID 15 (A): H 8.344 8.344 7.536 0.808 RESID 16 (Q): N 117.718 117.718 117.681 0.037 RESID 16 (Q): HA 3.782 3.782 4.003 -0.221 RESID 16 (Q): C 177.719 177.719 178.105 -0.386 RESID 16 (Q): CA 60.281 60.281 59.067 1.214 RESID 16 (Q): CB 28.536 28.536 28.542 -0.006 RESID 16 (Q): H 8.500 8.500 7.854 0.646 RESID 17 (D): N 120.040 120.040 120.413 -0.373 RESID 17 (D): HA 4.536 4.536 4.422 0.114 RESID 17 (D): C 177.630 177.630 178.967 -1.337 RESID 17 (D): CA 57.805 57.805 57.628 0.177 RESID 17 (D): CB 41.864 41.864 40.845 1.019 RESID 17 (D): H 7.871 7.871 8.007 -0.136 RESID 18 (Y): N 122.465 122.465 119.180 3.285 RESID 18 (Y): HA 4.190 4.190 4.194 -0.004 RESID 18 (Y): C 178.439 178.439 177.805 0.634 RESID 18 (Y): CA 61.846 61.846 60.810 1.036 RESID 18 (Y): CB 39.940 39.940 38.566 1.374 RESID 18 (Y): H 8.244 8.244 8.508 -0.264 RESID 19 (L): N 117.635 117.635 119.389 -1.754 RESID 19 (L): HA 4.132 4.132 4.165 -0.033 RESID 19 (L): C 180.940 180.940 178.418 2.522 RESID 19 (L): CA 57.505 57.505 56.557 0.948 RESID 19 (L): CB 40.598 40.598 41.135 -0.537 RESID 19 (L): H 8.713 8.713 7.974 0.739 RESID 20 (K): N 124.594 124.594 119.941 4.653 RESID 20 (K): HA 4.084 4.084 4.196 -0.112 RESID 20 (K): C 178.387 178.387 178.706 -0.319 RESID 20 (K): CA 59.805 59.805 59.783 0.022 RESID 20 (K): CB 32.456 32.456 32.380 0.076 RESID 20 (K): H 8.815 8.815 8.415 0.400 RESID 21 (R): N 117.535 117.535 116.349 1.186 RESID 21 (R): HA 3.719 3.719 4.142 -0.423 RESID 21 (R): C 178.498 178.498 178.947 -0.449 RESID 21 (R): CA 59.244 59.244 58.307 0.937 RESID 21 (R): CB 29.441 29.441 29.433 0.008 RESID 21 (R): H 7.810 7.810 7.410 0.400 RESID 22 (F): N 112.113 112.113 123.528 -11.415 RESID 22 (F): HA 4.911 4.911 4.260 0.651 RESID 22 (F): C 174.875 174.875 175.202 -0.327 RESID 22 (F): CA 57.475 57.475 61.400 -3.925 RESID 22 (F): CB 39.169 39.169 40.097 -0.928 RESID 22 (F): H 8.010 8.010 7.830 0.180 RESID 23 (Y): N 116.187 116.187 115.205 0.982 RESID 23 (Y): C 173.455 173.455 174.874 -1.419 RESID 23 (Y): CA 58.427 58.427 55.472 2.955 RESID 23 (Y): CB 39.529 39.529 37.288 2.241 RESID 23 (Y): H 7.680 7.680 7.996 -0.316 RESID 24 (L): N 115.570 115.570 117.482 -1.912 RESID 24 (L): HA 4.150 4.150 4.000 0.150 RESID 24 (L): C 176.661 176.661 175.920 0.741 RESID 24 (L): CA 56.152 56.152 54.561 1.591 RESID 24 (L): CB 36.863 36.863 40.812 -3.949 RESID 24 (L): H 7.238 7.238 7.322 -0.084 RESID 25 (Y): N 119.901 119.901 123.648 -3.747 RESID 25 (Y): HA 4.359 4.359 4.363 -0.004 RESID 25 (Y): C 173.784 173.784 175.020 -1.236 RESID 25 (Y): CA 58.247 58.247 57.368 0.879 RESID 25 (Y): CB 39.079 39.079 37.321 1.758 RESID 25 (Y): H 7.845 7.845 8.477 -0.632 RESID 26 (D): N 129.338 129.338 126.729 2.609 RESID 26 (D): HA 4.451 4.451 4.935 -0.484 RESID 26 (D): C 175.282 175.282 176.176 -0.894 RESID 26 (D): CA 52.433 52.433 53.234 -0.801 RESID 26 (D): CB 41.249 41.249 43.599 -2.350 RESID 26 (D): H 8.108 8.108 7.640 0.468 RESID 27 (S): C 175.204 175.204 176.204 -1.000 RESID 27 (S): CA 59.424 59.424 59.478 -0.054 RESID 27 (S): CB 63.535 63.535 63.625 -0.090 RESID 28 (E): N 122.058 122.058 123.490 -1.432 RESID 28 (E): HA 4.325 4.325 4.211 0.114 RESID 28 (E): C 177.073 177.073 177.273 -0.200 RESID 28 (E): CA 57.212 57.212 58.830 -1.618 RESID 28 (E): CB 29.570 29.570 29.634 -0.064 RESID 28 (E): H 8.255 8.255 8.556 -0.301 RESID 29 (T): N 114.161 114.161 113.363 0.798 RESID 29 (T): HA 4.260 4.260 4.361 -0.101 RESID 29 (T): C 174.591 174.591 174.468 0.123 RESID 29 (T): CA 61.976 61.976 62.499 -0.523 RESID 29 (T): CB 69.385 69.385 69.182 0.203 RESID 29 (T): H 7.498 7.498 7.807 -0.309 RESID 30 (K): HA 4.218 4.218 4.110 0.108 RESID 30 (K): H 8.218 8.218 7.957 0.261 RESID 31 (N): HA 4.424 4.424 4.517 -0.093 RESID 31 (N): CB 39.133 39.133 38.339 0.794 RESID 32 (A): N 126.484 126.484 124.500 1.984 RESID 32 (A): HA 4.296 4.296 4.119 0.177 RESID 32 (A): C 178.012 178.012 179.013 -1.001 RESID 32 (A): CA 53.760 53.760 54.713 -0.953 RESID 32 (A): CB 18.770 18.770 19.007 -0.237 RESID 32 (A): H 8.411 8.411 8.655 -0.244 RESID 33 (N): N 116.885 116.885 115.175 1.710 RESID 33 (N): HA 4.698 4.698 4.630 0.068 RESID 33 (N): C 176.240 176.240 177.172 -0.932 RESID 33 (N): CA 54.187 54.187 56.011 -1.823 RESID 33 (N): CB 38.585 38.585 38.311 0.274 RESID 33 (N): H 8.309 8.309 8.589 -0.280 RESID 34 (S): N 116.836 116.836 114.837 1.999 RESID 34 (S): HA 4.544 4.544 4.462 0.082 RESID 34 (S): C 175.253 175.253 175.554 -0.301 RESID 34 (S): CA 59.583 59.583 60.029 -0.446 RESID 34 (S): CB 63.919 63.919 63.392 0.527 RESID 34 (S): H 8.115 8.115 7.492 0.623 RESID 35 (L): N 125.355 125.355 124.067 1.288 RESID 35 (L): HA 3.576 3.576 4.065 -0.489 RESID 35 (L): C 177.973 177.973 177.713 0.260 RESID 35 (L): CA 58.497 58.497 58.041 0.456 RESID 35 (L): CB 40.692 40.692 41.763 -1.071 RESID 35 (L): H 8.312 8.312 7.994 0.318 RESID 36 (E): N 119.201 119.201 119.019 0.182 RESID 36 (E): HA 3.914 3.914 3.951 -0.037 RESID 36 (E): C 178.141 178.141 178.735 -0.594 RESID 36 (E): CA 59.659 59.659 59.399 0.260 RESID 36 (E): CB 29.313 29.313 28.607 0.706 RESID 36 (E): H 8.225 8.225 7.947 0.278 RESID 37 (A): N 120.746 120.746 123.002 -2.256 RESID 37 (A): HA 4.079 4.079 4.083 -0.004 RESID 37 (A): C 181.485 181.485 179.716 1.769 RESID 37 (A): CA 55.459 55.459 54.860 0.599 RESID 37 (A): CB 18.167 18.167 18.172 -0.005 RESID 37 (A): H 7.917 7.917 7.885 0.032 RESID 38 (K): N 119.326 119.326 119.813 -0.487 RESID 38 (K): HA 4.331 4.331 4.045 0.286 RESID 38 (K): C 177.946 177.946 178.814 -0.868 RESID 38 (K): CA 57.704 57.704 58.695 -0.991 RESID 38 (K): CB 31.800 31.800 32.311 -0.511 RESID 38 (K): H 8.216 8.216 8.205 0.011 RESID 39 (L): N 122.736 122.736 119.636 3.100 RESID 39 (L): HA 3.941 3.941 4.009 -0.068 RESID 39 (L): C 178.819 178.819 178.698 0.121 RESID 39 (L): CA 58.081 58.081 58.061 0.020 RESID 39 (L): CB 40.628 40.628 41.487 -0.859 RESID 39 (L): H 8.666 8.666 8.526 0.140 RESID 40 (K): N 118.411 118.411 118.559 -0.148 RESID 40 (K): HA 4.638 4.638 3.925 0.713 RESID 40 (K): C 179.329 179.329 178.333 0.996 RESID 40 (K): CA 60.133 60.133 60.071 0.062 RESID 40 (K): CB 31.785 31.785 32.140 -0.355 RESID 40 (K): H 8.227 8.227 7.565 0.662 RESID 41 (E): N 121.329 121.329 118.238 3.091 RESID 41 (E): HA 4.093 4.093 4.110 -0.017 RESID 41 (E): C 178.989 178.989 178.931 0.058 RESID 41 (E): CA 59.760 59.760 58.987 0.773 RESID 41 (E): CB 29.836 29.836 28.821 1.015 RESID 41 (E): H 7.718 7.718 7.647 0.071 RESID 42 (M): N 123.817 123.817 119.733 4.084 RESID 42 (M): HA 4.107 4.107 4.310 -0.203 RESID 42 (M): C 177.719 177.719 178.415 -0.696 RESID 42 (M): CA 59.912 59.912 58.728 1.184 RESID 42 (M): CB 30.506 30.506 32.687 -2.181 RESID 42 (M): H 7.657 7.657 7.572 0.085 RESID 43 (Q): N 119.998 119.998 118.545 1.453 RESID 43 (Q): HA 3.805 3.805 4.095 -0.289 RESID 43 (Q): C 177.604 177.604 178.904 -1.300 RESID 43 (Q): CA 59.965 59.965 58.669 1.296 RESID 43 (Q): CB 26.555 26.555 27.706 -1.151 RESID 43 (Q): H 8.910 8.910 7.940 0.970 RESID 44 (K): N 119.165 119.165 119.004 0.161 RESID 44 (K): HA 4.055 4.055 4.225 -0.170 RESID 44 (K): C 179.991 179.991 179.097 0.894 RESID 44 (K): CA 59.561 59.561 58.252 1.309 RESID 44 (K): CB 32.298 32.298 31.982 0.316 RESID 44 (K): H 8.507 8.507 7.559 0.948 RESID 45 (F): N 123.602 123.602 120.554 3.048 RESID 45 (F): HA 3.901 3.901 4.267 -0.366 RESID 45 (F): C 177.606 177.606 176.333 1.273 RESID 45 (F): CA 63.034 63.034 60.454 2.580 RESID 45 (F): CB 39.866 39.866 39.124 0.742 RESID 45 (F): H 8.445 8.445 7.573 0.872 RESID 46 (F): N 112.715 112.715 115.650 -2.935 RESID 46 (F): HA 4.597 4.597 3.947 0.650 RESID 46 (F): C 175.285 175.285 177.211 -1.926 RESID 46 (F): CA 60.675 60.675 60.078 0.597 RESID 46 (F): CB 39.459 39.459 40.286 -0.827 RESID 46 (F): H 8.272 8.272 8.092 0.180 RESID 47 (G): N 110.438 110.438 107.272 3.166 RESID 47 (G): C 174.935 174.935 174.251 0.684 RESID 47 (G): CA 47.011 47.011 45.214 1.797 RESID 47 (G): H 7.926 7.926 8.394 -0.468 RESID 48 (L): N 121.830 121.830 118.883 2.947 RESID 48 (L): HA 4.924 4.924 4.598 0.326 RESID 48 (L): C 174.009 174.009 175.847 -1.838 RESID 48 (L): CA 51.835 51.835 53.427 -1.592 RESID 48 (L): CB 41.463 41.463 40.921 0.542 RESID 48 (L): H 8.762 8.762 7.566 1.196 RESID 49 (P): HA 4.238 4.238 4.328 -0.090 RESID 49 (P): C 176.874 176.874 176.962 -0.088 RESID 49 (P): CA 63.518 63.518 63.806 -0.288 RESID 49 (P): CB 31.079 31.079 32.025 -0.946 RESID 50 (I): N 126.859 126.859 117.043 9.816 RESID 50 (I): HA 4.101 4.101 4.084 0.017 RESID 50 (I): C 176.540 176.540 175.422 1.118 RESID 50 (I): CA 60.956 60.956 61.852 -0.896 RESID 50 (I): CB 36.393 36.393 37.924 -1.531 RESID 50 (I): H 8.548 8.548 7.858 0.690 RESID 51 (T): N 116.443 116.443 118.184 -1.741 RESID 51 (T): HA 4.584 4.584 4.521 0.063 RESID 51 (T): C 176.672 176.672 175.231 1.441 RESID 51 (T): CA 60.979 60.979 60.534 0.445 RESID 51 (T): CB 71.505 71.505 70.475 1.030 RESID 51 (T): H 8.001 8.001 8.091 -0.090 RESID 52 (G): N 112.719 112.719 111.283 1.436 RESID 52 (G): C 170.609 170.609 173.862 -3.253 RESID 52 (G): CA 46.746 46.746 45.681 1.065 RESID 52 (G): H 9.499 9.499 8.710 0.789 RESID 53 (M): N 116.621 116.621 119.011 -2.390 RESID 53 (M): HA 4.023 4.023 4.772 -0.749 RESID 53 (M): C 174.695 174.695 174.180 0.515 RESID 53 (M): CA 53.460 53.460 54.747 -1.287 RESID 53 (M): CB 35.408 35.408 35.991 -0.583 RESID 53 (M): H 7.993 7.993 7.495 0.498 RESID 54 (L): N 122.679 122.679 119.839 2.840 RESID 54 (L): HA 3.751 3.751 4.507 -0.756 RESID 54 (L): C 174.784 174.784 174.655 0.129 RESID 54 (L): CA 55.301 55.301 55.113 0.188 RESID 54 (L): CB 42.010 42.010 44.905 -2.895 RESID 54 (L): H 7.940 7.940 8.316 -0.376 RESID 55 (N): N 115.797 115.797 117.810 -2.013 RESID 55 (N): HA 4.749 4.749 4.614 0.135 RESID 55 (N): C 175.459 175.459 174.696 0.763 RESID 55 (N): CA 51.843 51.843 53.813 -1.970 RESID 55 (N): CB 40.357 40.357 38.282 2.075 RESID 55 (N): H 6.543 6.543 8.492 -1.949 RESID 56 (S): N 121.507 121.507 116.005 5.502 RESID 56 (S): HA 4.638 4.638 4.398 0.240 RESID 56 (S): C 175.727 175.727 175.595 0.132 RESID 56 (S): CA 57.932 57.932 60.020 -2.088 RESID 56 (S): CB 63.786 63.786 63.900 -0.114 RESID 56 (S): H 8.213 8.213 7.943 0.270 RESID 57 (R): N 122.951 122.951 122.388 0.563 RESID 57 (R): HA 4.201 4.201 4.182 0.019 RESID 57 (R): C 178.560 178.560 177.786 0.774 RESID 57 (R): CA 58.432 58.432 58.772 -0.340 RESID 57 (R): CB 29.105 29.105 29.810 -0.705 RESID 57 (R): H 7.895 7.895 8.533 -0.638 RESID 58 (V): N 118.778 118.778 118.421 0.357 RESID 58 (V): HA 3.331 3.331 3.530 -0.199 RESID 58 (V): C 177.370 177.370 178.121 -0.751 RESID 58 (V): CA 66.382 66.382 65.689 0.693 RESID 58 (V): CB 32.209 32.209 31.071 1.138 RESID 58 (V): H 7.583 7.583 8.100 -0.517 RESID 59 (I): N 119.159 119.159 116.792 2.367 RESID 59 (I): HA 3.413 3.413 3.507 -0.094 RESID 59 (I): C 177.067 177.067 177.048 0.019 RESID 59 (I): CA 63.633 63.633 64.053 -0.420 RESID 59 (I): CB 36.696 36.696 37.852 -1.155 RESID 59 (I): H 7.323 7.323 7.814 -0.491 RESID 60 (E): N 119.367 119.367 119.756 -0.389 RESID 60 (E): HA 3.738 3.738 3.903 -0.165 RESID 60 (E): C 179.978 179.978 178.951 1.027 RESID 60 (E): CA 59.258 59.258 59.638 -0.380 RESID 60 (E): CB 29.388 29.388 29.239 0.149 RESID 60 (E): H 7.879 7.879 7.419 0.460 RESID 61 (I): N 118.816 118.816 115.548 3.268 RESID 61 (I): HA 3.439 3.439 3.719 -0.280 RESID 61 (I): C 179.033 179.033 177.126 1.907 RESID 61 (I): CA 64.838 64.838 64.811 0.027 RESID 61 (I): CB 36.899 36.899 37.521 -0.622 RESID 61 (I): H 7.246 7.246 7.422 -0.176 RESID 62 (M): N 119.986 119.986 115.758 4.228 RESID 62 (M): HA 3.444 3.444 4.231 -0.787 RESID 62 (M): C 176.185 176.185 177.821 -1.636 RESID 62 (M): CA 59.014 59.014 57.260 1.754 RESID 62 (M): CB 31.250 31.250 31.802 -0.552 RESID 62 (M): H 7.835 7.835 7.114 0.721 RESID 63 (Q): N 116.163 116.163 115.535 0.628 RESID 63 (Q): HA 4.278 4.278 4.297 -0.019 RESID 63 (Q): C 176.727 176.727 176.892 -0.165 RESID 63 (Q): CA 56.138 56.138 56.440 -0.302 RESID 63 (Q): CB 29.066 29.066 29.492 -0.426 RESID 63 (Q): H 7.454 7.454 7.418 0.036 RESID 64 (K): N 121.430 121.430 121.846 -0.416 RESID 64 (K): HA 4.543 4.543 4.627 -0.084 RESID 64 (K): C 174.724 174.724 174.394 0.330 RESID 64 (K): CA 55.517 55.517 54.054 1.463 RESID 64 (K): CB 31.597 31.597 33.060 -1.463 RESID 64 (K): H 7.483 7.483 7.988 -0.505 RESID 65 (P): HA 2.436 2.436 4.504 -2.068 RESID 65 (P): C 176.158 176.158 176.545 -0.387 RESID 65 (P): CA 62.888 62.888 63.291 -0.403 RESID 65 (P): CB 31.833 31.833 32.433 -0.600 RESID 66 (R): N 112.697 112.697 118.469 -5.772 RESID 66 (R): HA 4.408 4.408 4.909 -0.501 RESID 66 (R): C 174.478 174.478 174.797 -0.319 RESID 66 (R): CA 54.636 54.636 56.558 -1.922 RESID 66 (R): CB 34.673 34.673 30.728 3.945 RESID 66 (R): H 8.146 8.146 8.713 -0.567 RESID 67 (C): N 121.740 121.740 118.497 3.243 RESID 67 (C): HA 4.440 4.440 4.746 -0.306 RESID 67 (C): C 175.659 175.659 175.744 -0.085 RESID 67 (C): CA 59.195 59.195 58.135 1.060 RESID 67 (C): CB 30.206 30.206 31.781 -1.575 RESID 67 (C): H 7.757 7.757 8.191 -0.434 RESID 68 (G): N 116.217 116.217 112.321 3.896 RESID 68 (G): C 172.210 172.210 173.415 -1.205 RESID 68 (G): CA 46.559 46.559 45.226 1.333 RESID 68 (G): H 9.704 9.704 9.291 0.413 RESID 69 (V): N 126.372 126.372 119.195 7.177 RESID 69 (V): HA 3.831 3.831 4.275 -0.444 RESID 69 (V): C 173.538 173.538 173.643 -0.105 RESID 69 (V): CA 61.368 61.368 58.187 3.181 RESID 69 (V): CB 32.523 32.523 32.199 0.324 RESID 69 (V): H 9.113 9.113 7.442 1.671 RESID 70 (P): HA 4.950 4.950 3.864 1.086 RESID 70 (P): C 175.019 175.019 175.953 -0.934 RESID 70 (P): CA 63.348 63.348 62.201 1.147 RESID 70 (P): CB 32.358 32.358 32.514 -0.156 RESID 71 (D): N 118.986 118.986 120.364 -1.378 RESID 71 (D): HA 4.433 4.433 4.643 -0.210 RESID 71 (D): C 175.166 175.166 175.385 -0.219 RESID 71 (D): CA 55.368 55.368 53.322 2.046 RESID 71 (D): CB 39.864 39.864 40.784 -0.920 RESID 71 (D): H 8.054 8.054 8.145 -0.091 RESID 72 (V): N 112.953 112.953 115.909 -2.956 RESID 72 (V): HA 4.296 4.296 4.440 -0.144 RESID 72 (V): C 174.330 174.330 174.644 -0.314 RESID 72 (V): CA 59.645 59.645 60.712 -1.067 RESID 72 (V): CB 33.872 33.872 33.142 0.730 RESID 72 (V): H 6.430 6.430 7.403 -0.973 RESID 73 (A): N 125.869 125.869 129.807 -3.938 RESID 73 (A): HA 4.305 4.305 4.568 -0.263 RESID 73 (A): C 177.382 177.382 176.198 1.184 RESID 73 (A): CA 52.049 52.049 51.688 0.361 RESID 73 (A): CB 19.951 19.951 20.757 -0.806 RESID 73 (A): H 8.177 8.177 8.162 0.015 RESID 74 (E): N 120.724 120.724 119.266 1.458 RESID 74 (E): HA 4.103 4.103 4.415 -0.312 RESID 74 (E): C 176.246 176.246 174.956 1.290 RESID 74 (E): CA 56.792 56.792 56.347 0.445 RESID 74 (E): CB 29.785 29.785 32.926 -3.141 RESID 74 (E): H 8.381 8.381 8.270 0.111 RESID 75 (Y): N 121.473 121.473 124.531 -3.058 RESID 75 (Y): HA 4.445 4.445 3.867 0.578 RESID 75 (Y): C 175.633 175.633 174.866 0.767 RESID 75 (Y): CA 58.327 58.327 59.084 -0.757 RESID 75 (Y): CB 38.413 38.413 38.052 0.361 RESID 75 (Y): H 8.065 8.065 8.652 -0.587 RESID 76 (S): N 117.860 117.860 120.616 -2.756 RESID 76 (S): HA 3.886 3.886 4.701 -0.815 RESID 76 (S): C 173.859 173.859 174.022 -0.163 RESID 76 (S): CA 58.250 58.250 58.502 -0.251 RESID 76 (S): CB 64.117 64.117 64.885 -0.768 RESID 76 (S): H 7.748 7.748 8.290 -0.542 RESID 77 (L): N 123.789 123.789 122.672 1.117 RESID 77 (L): HA 4.146 4.146 3.989 0.157 RESID 77 (L): C 176.451 176.451 175.550 0.901 RESID 77 (L): CA 55.464 55.464 56.435 -0.971 RESID 77 (L): CB 41.957 41.957 41.681 0.276 RESID 77 (L): H 7.979 7.979 8.698 -0.719 RESID 78 (F): N 119.275 119.275 118.216 1.059 RESID 78 (F): HA 4.876 4.876 4.428 0.448 RESID 78 (F): C 173.844 173.844 174.466 -0.622 RESID 78 (F): CA 55.372 55.372 55.446 -0.074 RESID 78 (F): CB 39.164 39.164 37.672 1.492 RESID 78 (F): H 7.827 7.827 8.074 -0.247 RESID 79 (P): HA 4.356 4.356 4.087 0.269 RESID 79 (P): C 176.433 176.433 175.063 1.370 RESID 79 (P): CA 63.850 63.850 62.189 1.661 RESID 79 (P): CB 31.692 31.692 32.412 -0.720 RESID 80 (N): N 118.057 118.057 118.208 -0.151 RESID 80 (N): HA 4.647 4.647 4.376 0.271 RESID 80 (N): C 174.305 174.305 175.230 -0.925 RESID 80 (N): CA 52.860 52.860 52.764 0.096 RESID 80 (N): CB 39.583 39.583 38.602 0.981 RESID 80 (N): H 8.068 8.068 8.174 -0.106 RESID 81 (S): HA 4.565 4.565 4.363 0.202 RESID 81 (S): CA 56.800 56.800 58.123 -1.323 RESID 81 (S): CB 63.128 63.128 63.743 -0.615 RESID 82 (P): HA 4.461 4.461 4.506 -0.045 RESID 82 (P): C 174.589 174.589 176.431 -1.842 RESID 82 (P): CA 63.646 63.646 64.635 -0.988 RESID 82 (P): CB 31.254 31.254 32.356 -1.103 RESID 83 (K): N 114.578 114.578 118.567 -3.989 RESID 83 (K): HA 4.153 4.153 4.801 -0.648 RESID 83 (K): C 175.308 175.308 176.321 -1.013 RESID 83 (K): CA 54.407 54.407 54.988 -0.581 RESID 83 (K): CB 34.418 34.418 34.473 -0.055 RESID 83 (K): H 7.356 7.356 7.625 -0.269 RESID 84 (W): N 122.455 122.455 121.659 0.796 RESID 84 (W): HA 4.020 4.020 4.598 -0.578 RESID 84 (W): C 177.636 177.636 176.994 0.642 RESID 84 (W): CA 57.471 57.471 58.295 -0.824 RESID 84 (W): CB 30.318 30.318 29.121 1.197 RESID 84 (W): H 8.050 8.050 8.376 -0.326 RESID 85 (T): N 113.501 113.501 114.629 -1.128 RESID 85 (T): HA 4.573 4.573 4.424 0.149 RESID 85 (T): C 174.757 174.757 174.630 0.127 RESID 85 (T): CA 62.130 62.130 62.032 0.098 RESID 85 (T): CB 69.107 69.107 70.248 -1.141 RESID 85 (T): H 8.861 8.861 8.348 0.513 RESID 86 (S): N 117.270 117.270 118.127 -0.857 RESID 86 (S): HA 4.741 4.741 4.365 0.376 RESID 86 (S): C 173.457 173.457 175.103 -1.646 RESID 86 (S): CA 56.739 56.739 58.516 -1.777 RESID 86 (S): CB 64.717 64.717 64.243 0.474 RESID 86 (S): H 7.743 7.743 7.931 -0.188 RESID 87 (K): N 120.329 120.329 119.509 0.820 RESID 87 (K): HA 4.229 4.229 4.314 -0.085 RESID 87 (K): CA 57.592 57.592 57.523 0.069 RESID 87 (K): CB 32.123 32.123 32.615 -0.492 RESID 87 (K): H 8.285 8.285 8.380 -0.095 RESID 88 (V): N 117.531 117.531 117.867 -0.336 RESID 88 (V): HA 4.655 4.655 4.897 -0.242 RESID 88 (V): C 174.868 174.868 174.307 0.561 RESID 88 (V): CA 60.095 60.095 60.243 -0.148 RESID 88 (V): CB 33.695 33.695 35.484 -1.789 RESID 88 (V): H 7.428 7.428 7.409 0.019 RESID 89 (V): N 131.452 131.452 124.826 6.626 RESID 89 (V): HA 4.159 4.159 4.455 -0.296 RESID 89 (V): C 175.758 175.758 175.174 0.584 RESID 89 (V): CA 60.721 60.721 59.913 0.808 RESID 89 (V): CB 34.173 34.173 34.977 -0.805 RESID 89 (V): H 8.603 8.603 8.922 -0.319 RESID 90 (T): N 118.206 118.206 115.792 2.414 RESID 90 (T): HA 5.649 5.649 5.462 0.187 RESID 90 (T): C 174.579 174.579 173.391 1.188 RESID 90 (T): CA 58.959 58.959 59.632 -0.673 RESID 90 (T): CB 72.288 72.288 72.152 0.136 RESID 90 (T): H 9.021 9.021 8.388 0.633 RESID 91 (Y): N 118.117 118.117 115.994 2.123 RESID 91 (Y): HA 5.698 5.698 5.668 0.030 RESID 91 (Y): C 171.233 171.233 172.793 -1.560 RESID 91 (Y): CA 55.432 55.432 55.932 -0.500 RESID 91 (Y): CB 42.260 42.260 41.126 1.134 RESID 91 (Y): H 8.555 8.555 7.990 0.565 RESID 92 (R): N 120.252 120.252 119.885 0.367 RESID 92 (R): HA 4.697 4.697 4.668 0.029 RESID 92 (R): C 173.932 173.932 174.671 -0.739 RESID 92 (R): CA 54.841 54.841 54.404 0.437 RESID 92 (R): CB 34.686 34.686 34.838 -0.152 RESID 92 (R): H 8.520 8.520 8.888 -0.368 RESID 93 (I): N 128.305 128.305 126.208 2.097 RESID 93 (I): HA 4.632 4.632 4.359 0.273 RESID 93 (I): C 175.468 175.468 176.597 -1.129 RESID 93 (I): CA 61.228 61.228 60.077 1.151 RESID 93 (I): CB 37.225 37.225 37.146 0.079 RESID 93 (I): H 8.886 8.886 8.713 0.173 RESID 94 (V): N 126.647 126.647 128.055 -1.408 RESID 94 (V): HA 3.996 3.996 4.022 -0.026 RESID 94 (V): C 175.670 175.670 176.367 -0.697 RESID 94 (V): CA 63.414 63.414 64.173 -0.759 RESID 94 (V): CB 33.019 33.019 32.424 0.595 RESID 94 (V): H 9.517 9.517 8.439 1.078 RESID 95 (S): N 113.398 113.398 111.919 1.479 RESID 95 (S): HA 4.701 4.701 4.647 0.054 RESID 95 (S): C 170.684 170.684 172.561 -1.877 RESID 95 (S): CA 56.945 56.945 57.110 -0.165 RESID 95 (S): CB 65.276 65.276 64.536 0.740 RESID 95 (S): H 7.463 7.463 7.706 -0.243 RESID 96 (Y): N 116.512 116.512 119.336 -2.824 RESID 96 (Y): HA 4.264 4.264 4.890 -0.626 RESID 96 (Y): C 174.856 174.856 174.384 0.472 RESID 96 (Y): CA 58.637 58.637 56.579 2.058 RESID 96 (Y): CB 41.163 41.163 40.002 1.161 RESID 96 (Y): H 8.240 8.240 8.147 0.093 RESID 97 (T): CA 57.798 57.798 61.239 -3.441 RESID 97 (T): CB 67.420 67.420 69.633 -2.213 RESID 98 (R): N 128.156 128.156 124.758 3.398 RESID 98 (R): HA 4.325 4.325 4.177 0.148 RESID 98 (R): C 177.625 177.625 176.097 1.528 RESID 98 (R): CA 57.214 57.214 58.505 -1.291 RESID 98 (R): CB 29.480 29.480 29.632 -0.152 RESID 98 (R): H 8.914 8.914 8.773 0.141 RESID 99 (D): N 120.592 120.592 117.654 2.938 RESID 99 (D): HA 4.381 4.381 4.672 -0.291 RESID 99 (D): C 175.679 175.679 175.006 0.673 RESID 99 (D): CA 56.436 56.436 54.863 1.573 RESID 99 (D): CB 42.370 42.370 41.440 0.930 RESID 99 (D): H 8.708 8.708 8.112 0.596 RESID 100 (L): N 116.829 116.829 118.928 -2.099 RESID 100 (L): HA 4.956 4.956 4.645 0.311 RESID 100 (L): C 173.335 173.335 174.090 -0.755 RESID 100 (L): CA 51.037 51.037 51.973 -0.936 RESID 100 (L): CB 46.267 46.267 45.109 1.158 RESID 100 (L): H 6.916 6.916 7.625 -0.709 RESID 102 (H): HA 4.175 4.175 4.135 0.040 RESID 102 (H): C 177.649 177.649 177.349 0.300 RESID 102 (H): CA 58.673 58.673 59.413 -0.741 RESID 102 (H): CB 28.434 28.434 30.155 -1.721 RESID 103 (I): N 115.170 115.170 118.317 -3.147 RESID 103 (I): HA 4.173 4.173 3.866 0.307 RESID 103 (I): C 177.214 177.214 177.267 -0.053 RESID 103 (I): CA 63.165 63.165 64.695 -1.530 RESID 103 (I): CB 37.765 37.765 37.319 0.446 RESID 103 (I): H 8.234 8.234 8.197 0.037 RESID 104 (T): N 119.374 119.374 117.356 2.018 RESID 104 (T): HA 4.045 4.045 4.079 -0.034 RESID 104 (T): C 175.612 175.612 176.704 -1.092 RESID 104 (T): CA 66.568 66.568 66.873 -0.305 RESID 104 (T): CB 68.077 68.077 68.770 -0.693 RESID 104 (T): H 6.947 6.947 7.694 -0.747 RESID 105 (V): N 123.263 123.263 121.734 1.529 RESID 105 (V): HA 3.438 3.438 3.102 0.336 RESID 105 (V): C 177.322 177.322 177.233 0.089 RESID 105 (V): CA 67.947 67.947 67.456 0.492 RESID 105 (V): CB 31.269 31.269 31.591 -0.322 RESID 105 (V): H 7.407 7.407 8.235 -0.828 RESID 106 (D): N 119.972 119.972 119.898 0.074 RESID 106 (D): HA 4.322 4.322 4.470 -0.148 RESID 106 (D): C 179.747 179.747 178.281 1.466 RESID 106 (D): CA 58.235 58.235 57.306 0.929 RESID 106 (D): CB 40.362 40.362 40.906 -0.544 RESID 106 (D): H 8.627 8.627 8.200 0.427 RESID 107 (R): N 121.033 121.033 118.619 2.414 RESID 107 (R): HA 4.178 4.178 4.136 0.042 RESID 107 (R): C 179.485 179.485 178.549 0.936 RESID 107 (R): CA 59.580 59.580 58.970 0.610 RESID 107 (R): CB 30.208 30.208 29.744 0.464 RESID 107 (R): H 8.356 8.356 7.917 0.439 RESID 108 (L): N 121.463 121.463 120.798 0.665 RESID 108 (L): HA 4.305 4.305 4.201 0.104 RESID 108 (L): C 178.852 178.852 178.939 -0.087 RESID 108 (L): CA 57.882 57.882 57.456 0.426 RESID 108 (L): CB 41.315 41.315 41.429 -0.114 RESID 108 (L): H 8.790 8.790 7.833 0.957 RESID 109 (V): N 120.233 120.233 116.696 3.537 RESID 109 (V): HA 3.400 3.400 3.636 -0.236 RESID 109 (V): C 177.019 177.019 177.502 -0.483 RESID 109 (V): CA 68.046 68.046 67.067 0.979 RESID 109 (V): CB 31.189 31.189 31.422 -0.233 RESID 109 (V): H 8.787 8.787 7.890 0.897 RESID 110 (S): N 112.862 112.862 115.560 -2.698 RESID 110 (S): HA 4.300 4.300 3.960 0.340 RESID 110 (S): C 176.770 176.770 176.719 0.051 RESID 110 (S): CA 61.744 61.744 61.503 0.241 RESID 110 (S): CB 62.742 62.742 62.784 -0.042 RESID 110 (S): H 7.605 7.605 7.794 -0.189 RESID 111 (K): N 122.319 122.319 121.957 0.362 RESID 111 (K): HA 4.061 4.061 4.090 -0.029 RESID 111 (K): C 178.309 178.309 178.590 -0.281 RESID 111 (K): CA 59.814 59.814 59.297 0.517 RESID 111 (K): CB 32.509 32.509 32.564 -0.055 RESID 111 (K): H 8.156 8.156 7.978 0.178 RESID 112 (A): N 124.147 124.147 120.914 3.233 RESID 112 (A): HA 4.099 4.099 4.393 -0.294 RESID 112 (A): C 179.445 179.445 179.109 0.336 RESID 112 (A): CA 55.226 55.226 54.443 0.783 RESID 112 (A): CB 19.974 19.974 19.135 0.839 RESID 112 (A): H 8.278 8.278 7.480 0.798 RESID 113 (L): N 116.195 116.195 120.488 -4.293 RESID 113 (L): HA 3.751 3.751 3.979 -0.228 RESID 113 (L): C 179.537 179.537 177.904 1.633 RESID 113 (L): CA 57.744 57.744 57.764 -0.020 RESID 113 (L): CB 40.555 40.555 41.840 -1.285 RESID 113 (L): H 8.021 8.021 8.394 -0.373 RESID 114 (N): N 116.570 116.570 117.693 -1.123 RESID 114 (N): HA 4.546 4.546 4.688 -0.142 RESID 114 (N): C 177.136 177.136 177.517 -0.381 RESID 114 (N): CA 55.764 55.764 56.553 -0.789 RESID 114 (N): CB 38.623 38.623 38.571 0.052 RESID 114 (N): H 8.212 8.212 8.323 -0.112 RESID 115 (M): N 122.055 122.055 118.587 3.468 RESID 115 (M): HA 4.010 4.010 4.102 -0.092 RESID 115 (M): C 177.681 177.681 178.020 -0.339 RESID 115 (M): CA 59.445 59.445 59.436 0.009 RESID 115 (M): CB 31.616 31.616 32.269 -0.653 RESID 115 (M): H 7.937 7.937 7.687 0.250 RESID 116 (W): N 117.115 117.115 117.569 -0.454 RESID 116 (W): HA 4.518 4.518 4.370 0.148 RESID 116 (W): C 179.054 179.054 179.019 0.035 RESID 116 (W): CA 59.511 59.511 58.541 0.970 RESID 116 (W): CB 30.873 30.873 29.425 1.448 RESID 116 (W): H 6.783 6.783 7.253 -0.470 RESID 117 (G): N 104.511 104.511 107.588 -3.077 RESID 117 (G): C 175.035 175.035 176.152 -1.117 RESID 117 (G): CA 46.997 46.997 46.868 0.129 RESID 117 (G): H 9.302 9.302 8.242 1.060 RESID 118 (K): N 118.580 118.580 119.802 -1.222 RESID 118 (K): HA 4.207 4.207 4.131 0.076 RESID 118 (K): C 177.235 177.235 177.611 -0.376 RESID 118 (K): CA 57.891 57.891 57.021 0.870 RESID 118 (K): CB 31.905 31.905 31.613 0.291 RESID 118 (K): H 7.940 7.940 7.997 -0.057 RESID 119 (E): N 113.749 113.749 117.190 -3.441 RESID 119 (E): HA 4.838 4.838 4.466 0.372 RESID 119 (E): C 178.024 178.024 175.009 3.015 RESID 119 (E): CA 55.275 55.275 55.479 -0.204 RESID 119 (E): CB 30.686 30.686 29.781 0.905 RESID 119 (E): H 7.763 7.763 7.575 0.188 RESID 120 (I): N 111.144 111.144 112.755 -1.611 RESID 120 (I): HA 5.371 5.371 4.690 0.681 RESID 120 (I): C 174.033 174.033 174.317 -0.284 RESID 120 (I): CA 58.454 58.454 57.636 0.818 RESID 120 (I): CB 41.929 41.929 40.185 1.744 RESID 120 (I): H 7.518 7.518 7.654 -0.136 RESID 121 (P): HA 4.662 4.662 4.468 0.194 RESID 121 (P): C 174.784 174.784 176.309 -1.525 RESID 121 (P): CA 62.015 62.015 63.090 -1.075 RESID 121 (P): CB 29.385 29.385 30.113 -0.728 RESID 122 (L): N 121.531 121.531 119.099 2.432 RESID 122 (L): HA 4.339 4.339 4.477 -0.138 RESID 122 (L): C 173.977 173.977 176.328 -2.351 RESID 122 (L): CA 54.558 54.558 54.762 -0.204 RESID 122 (L): CB 45.399 45.399 43.526 1.873 RESID 122 (L): H 6.847 6.847 7.392 -0.545 RESID 123 (H): N 121.054 121.054 115.890 5.164 RESID 123 (H): HA 4.607 4.607 4.524 0.083 RESID 123 (H): C 172.820 172.820 173.136 -0.316 RESID 123 (H): CA 54.509 54.509 55.244 -0.735 RESID 123 (H): CB 33.110 33.110 32.942 0.168 RESID 123 (H): H 7.760 7.760 8.352 -0.593 RESID 124 (F): N 120.465 120.465 123.180 -2.715 RESID 124 (F): HA 5.834 5.834 5.648 0.186 RESID 124 (F): C 175.677 175.677 175.611 0.066 RESID 124 (F): CA 56.292 56.292 55.764 0.528 RESID 124 (F): CB 41.822 41.822 41.352 0.470 RESID 124 (F): H 8.306 8.306 8.375 -0.069 RESID 125 (R): N 124.008 124.008 123.288 0.720 RESID 125 (R): HA 4.711 4.711 4.923 -0.212 RESID 125 (R): C 172.901 172.901 175.645 -2.744 RESID 125 (R): CA 54.274 54.274 54.846 -0.572 RESID 125 (R): CB 33.822 33.822 34.242 -0.420 RESID 125 (R): H 8.426 8.426 9.336 -0.910 RESID 126 (K): N 130.004 130.004 125.318 4.686 RESID 126 (K): HA 3.383 3.383 4.263 -0.880 RESID 126 (K): C 176.126 176.126 175.576 0.550 RESID 126 (K): CA 56.181 56.181 55.959 0.222 RESID 126 (K): CB 33.027 33.027 33.065 -0.038 RESID 126 (K): H 8.481 8.481 8.595 -0.114 RESID 127 (V): N 125.288 125.288 120.683 4.605 RESID 127 (V): HA 4.505 4.505 4.279 0.226 RESID 127 (V): C 175.565 175.565 175.435 0.130 RESID 127 (V): CA 59.949 59.949 61.336 -1.387 RESID 127 (V): CB 34.362 34.362 32.920 1.442 RESID 127 (V): H 8.721 8.721 7.944 0.777 RESID 128 (V): N 117.467 117.467 119.829 -2.362 RESID 128 (V): HA 4.329 4.329 4.084 0.245 RESID 128 (V): C 174.622 174.622 174.956 -0.334 RESID 128 (V): CA 62.118 62.118 61.372 0.746 RESID 128 (V): CB 32.510 32.510 31.879 0.631 RESID 128 (V): H 8.406 8.406 7.951 0.455 RESID 129 (W): N 119.986 119.986 121.920 -1.934 RESID 129 (W): HA 4.716 4.716 4.907 -0.191 RESID 129 (W): C 174.536 174.536 176.450 -1.914 RESID 129 (W): CA 55.917 55.917 56.920 -1.003 RESID 129 (W): CB 32.014 32.014 29.508 2.506 RESID 129 (W): H 7.435 7.435 7.417 0.018 RESID 130 (G): N 109.900 109.900 112.605 -2.705 RESID 130 (G): C 173.187 173.187 173.932 -0.745 RESID 130 (G): CA 44.480 44.480 44.483 -0.003 RESID 130 (G): H 8.006 8.006 8.426 -0.420 RESID 131 (T): N 116.142 116.142 115.651 0.491 RESID 131 (T): HA 4.162 4.162 4.495 -0.333 RESID 131 (T): C 172.766 172.766 173.191 -0.425 RESID 131 (T): CA 63.212 63.212 61.148 2.064 RESID 131 (T): CB 69.308 69.308 70.142 -0.834 RESID 131 (T): H 8.233 8.233 8.115 0.118 RESID 132 (A): N 129.807 129.807 124.677 5.130 RESID 132 (A): HA 4.516 4.516 4.705 -0.189 RESID 132 (A): C 175.358 175.358 176.499 -1.141 RESID 132 (A): CA 49.366 49.366 50.151 -0.784 RESID 132 (A): CB 22.798 22.798 21.305 1.493 RESID 132 (A): H 7.962 7.962 8.530 -0.568 RESID 133 (D): N 122.896 122.896 120.541 2.355 RESID 133 (D): HA 4.421 4.421 4.562 -0.141 RESID 133 (D): C 177.314 177.314 176.976 0.338 RESID 133 (D): CA 57.919 57.919 56.421 1.498 RESID 133 (D): CB 40.471 40.471 41.277 -0.806 RESID 133 (D): H 8.251 8.251 8.444 -0.193 RESID 134 (I): N 125.472 125.472 121.281 4.191 RESID 134 (I): HA 4.143 4.143 4.310 -0.167 RESID 134 (I): C 174.201 174.201 175.201 -1.000 RESID 134 (I): CA 61.271 61.271 61.429 -0.158 RESID 134 (I): CB 38.710 38.710 38.462 0.248 RESID 134 (I): H 8.802 8.802 8.061 0.741 RESID 135 (M): N 127.265 127.265 127.219 0.046 RESID 135 (M): HA 5.192 5.192 5.498 -0.306 RESID 135 (M): C 176.206 176.206 175.753 0.453 RESID 135 (M): CA 53.626 53.626 52.571 1.055 RESID 135 (M): CB 32.639 32.639 34.253 -1.614 RESID 135 (M): H 7.418 7.418 8.314 -0.896 RESID 136 (I): N 125.440 125.440 123.287 2.153 RESID 136 (I): HA 5.589 5.589 4.983 0.606 RESID 136 (I): C 175.190 175.190 176.122 -0.932 RESID 136 (I): CA 60.108 60.108 59.072 1.036 RESID 136 (I): CB 40.940 40.940 36.574 4.366 RESID 136 (I): H 9.124 9.124 8.627 0.497 RESID 137 (G): N 112.211 112.211 114.183 -1.972 RESID 137 (G): C 170.855 170.855 172.238 -1.383 RESID 137 (G): CA 45.405 45.405 43.913 1.492 RESID 137 (G): H 8.594 8.594 8.178 0.416 RESID 138 (F): N 119.463 119.463 118.442 1.021 RESID 138 (F): HA 5.496 5.496 5.577 -0.081 RESID 138 (F): C 175.186 175.186 173.857 1.329 RESID 138 (F): CA 55.995 55.995 54.424 1.571 RESID 138 (F): CB 41.442 41.442 41.082 0.360 RESID 138 (F): H 7.857 7.857 8.248 -0.391 RESID 139 (A): N 123.914 123.914 126.099 -2.185 RESID 139 (A): HA 4.731 4.731 4.617 0.114 RESID 139 (A): C 174.613 174.613 175.702 -1.089 RESID 139 (A): CA 51.035 51.035 52.147 -1.112 RESID 139 (A): CB 22.472 22.472 21.149 1.323 RESID 139 (A): H 8.955 8.955 9.134 -0.179 RESID 140 (R): N 118.339 118.339 120.207 -1.868 RESID 140 (R): HA 5.106 5.106 4.871 0.235 RESID 140 (R): C 176.201 176.201 178.376 -2.175 RESID 140 (R): CA 54.166 54.166 54.937 -0.771 RESID 140 (R): CB 33.469 33.469 32.621 0.848 RESID 140 (R): H 8.546 8.546 8.478 0.068 RESID 141 (G): N 108.916 108.916 108.511 0.405 RESID 141 (G): C 175.595 175.595 174.752 0.843 RESID 141 (G): CA 46.290 46.290 47.080 -0.790 RESID 141 (G): H 8.989 8.989 9.283 -0.294 RESID 142 (A): N 121.448 121.448 121.029 0.419 RESID 142 (A): HA 4.408 4.408 4.304 0.104 RESID 142 (A): C 177.027 177.027 177.356 -0.329 RESID 142 (A): CA 53.277 53.277 52.287 0.990 RESID 142 (A): CB 17.964 17.964 18.106 -0.142 RESID 142 (A): H 8.642 8.642 8.186 0.456 RESID 143 (H): N 120.356 120.356 115.892 4.464 RESID 143 (H): HA 5.157 5.157 4.601 0.556 RESID 143 (H): C 174.303 174.303 175.715 -1.412 RESID 143 (H): CA 55.453 55.453 55.681 -0.228 RESID 143 (H): CB 27.791 27.791 29.444 -1.653 RESID 143 (H): H 8.990 8.990 8.394 0.596 RESID 144 (G): N 112.517 112.517 107.250 5.267 RESID 144 (G): C 173.758 173.758 173.289 0.469 RESID 144 (G): CA 46.095 46.095 44.769 1.326 RESID 144 (G): H 5.175 5.175 7.789 -2.614 RESID 145 (D): N 117.762 117.762 119.453 -1.691 RESID 145 (D): HA 4.698 4.698 4.872 -0.174 RESID 145 (D): C 175.851 175.851 175.227 0.624 RESID 145 (D): CA 51.959 51.959 52.731 -0.772 RESID 145 (D): CB 41.799 41.799 43.896 -2.097 RESID 145 (D): H 7.096 7.096 7.477 -0.381 RESID 146 (S): N 125.540 125.540 116.113 9.427 RESID 146 (S): HA 4.204 4.204 4.447 -0.243 RESID 146 (S): C 172.319 172.319 174.109 -1.790 RESID 146 (S): CA 58.862 58.862 58.215 0.647 RESID 146 (S): CB 62.933 62.933 63.902 -0.969 RESID 146 (S): H 8.261 8.261 8.326 -0.065 RESID 147 (Y): N 120.757 120.757 118.101 2.656 RESID 147 (Y): HA 4.822 4.822 4.223 0.599 RESID 147 (Y): C 170.372 170.372 173.889 -3.517 RESID 147 (Y): CA 53.268 53.268 57.057 -3.789 RESID 147 (Y): CB 38.296 38.296 37.400 0.896 RESID 147 (Y): H 7.450 7.450 8.566 -1.116 RESID 148 (P): HA 4.872 4.872 4.122 0.750 RESID 148 (P): C 179.009 179.009 175.962 3.047 RESID 148 (P): CA 63.375 63.375 62.139 1.236 RESID 148 (P): CB 30.909 30.909 32.192 -1.283 RESID 149 (F): N 120.514 120.514 117.373 3.141 RESID 149 (F): C 176.813 176.813 175.410 1.403 RESID 149 (F): CA 58.453 58.453 57.954 0.499 RESID 149 (F): CB 38.573 38.573 38.275 0.298 RESID 149 (F): H 8.024 8.024 7.127 0.897 RESID 150 (D): N 115.555 115.555 115.458 0.097 RESID 150 (D): HA 4.839 4.839 4.439 0.400 RESID 150 (D): C 177.007 177.007 176.577 0.430 RESID 150 (D): CA 53.871 53.871 54.336 -0.465 RESID 150 (D): CB 41.936 41.936 39.105 2.830 RESID 150 (D): H 7.511 7.511 8.446 -0.935 RESID 151 (G): N 110.650 110.650 108.648 2.002 RESID 151 (G): C 170.281 170.281 172.927 -2.646 RESID 151 (G): CA 44.398 44.398 44.658 -0.260 RESID 151 (G): H 9.080 9.080 8.606 0.474 RESID 152 (P): HA 4.056 4.056 4.141 -0.085 RESID 152 (P): C 178.300 178.300 176.667 1.633 RESID 152 (P): CA 63.850 63.850 63.164 0.686 RESID 152 (P): CB 31.260 31.260 32.158 -0.898 RESID 153 (G): N 118.783 118.783 113.269 5.514 RESID 153 (G): C 174.098 174.098 173.202 0.896 RESID 153 (G): CA 43.606 43.606 44.544 -0.938 RESID 153 (G): H 11.431 11.431 8.542 2.889 RESID 154 (N): N 120.679 120.679 122.453 -1.774 RESID 154 (N): HA 4.244 4.244 4.520 -0.276 RESID 154 (N): C 174.636 174.636 175.566 -0.930 RESID 154 (N): CA 56.668 56.668 54.587 2.081 RESID 154 (N): CB 36.971 36.971 38.676 -1.706 RESID 154 (N): H 9.247 9.247 8.498 0.749 RESID 155 (T): N 118.252 118.252 111.175 7.077 RESID 155 (T): HA 5.577 5.577 4.129 1.448 RESID 155 (T): C 176.596 176.596 173.093 3.503 RESID 155 (T): CA 61.731 61.731 62.515 -0.784 RESID 155 (T): CB 71.325 71.325 68.773 2.552 RESID 155 (T): H 9.501 9.501 8.524 0.977 RESID 156 (L): N 122.598 122.598 125.018 -2.420 RESID 156 (L): HA 4.871 4.871 4.555 0.316 RESID 156 (L): C 175.655 175.655 176.046 -0.391 RESID 156 (L): CA 55.538 55.538 56.329 -0.791 RESID 156 (L): CB 44.511 44.511 43.036 1.475 RESID 156 (L): H 8.492 8.492 8.433 0.059 RESID 157 (A): N 115.389 115.389 115.514 -0.125 RESID 157 (A): HA 5.035 5.035 4.525 0.510 RESID 157 (A): C 175.739 175.739 175.204 0.535 RESID 157 (A): CA 50.939 50.939 51.327 -0.388 RESID 157 (A): CB 22.454 22.454 20.990 1.464 RESID 157 (A): H 7.567 7.567 7.836 -0.269 RESID 158 (H): N 111.900 111.900 118.440 -6.540 RESID 158 (H): HA 4.605 4.605 4.814 -0.209 RESID 158 (H): C 170.186 170.186 172.478 -2.292 RESID 158 (H): CA 56.075 56.075 54.075 2.000 RESID 158 (H): CB 30.186 30.186 31.717 -1.531 RESID 158 (H): H 8.757 8.757 7.807 0.950 RESID 159 (A): N 118.286 118.286 126.230 -7.944 RESID 159 (A): HA 4.654 4.654 4.128 0.526 RESID 159 (A): C 174.036 174.036 175.574 -1.538 RESID 159 (A): CA 51.133 51.133 50.216 0.917 RESID 159 (A): CB 24.037 24.037 21.689 2.348 RESID 159 (A): H 6.110 6.110 8.215 -2.105 RESID 160 (F): N 117.937 117.937 118.536 -0.599 RESID 160 (F): HA 4.503 4.503 4.740 -0.237 RESID 160 (F): C 174.455 174.455 175.069 -0.614 RESID 160 (F): CA 56.813 56.813 55.259 1.554 RESID 160 (F): CB 42.194 42.194 42.017 0.177 RESID 160 (F): H 7.912 7.912 7.973 -0.061 RESID 161 (A): N 123.531 123.531 123.871 -0.340 RESID 161 (A): HA 4.491 4.491 4.654 -0.163 RESID 161 (A): C 175.503 175.503 176.313 -0.810 RESID 161 (A): CA 50.633 50.633 49.612 1.021 RESID 161 (A): CB 16.556 16.556 18.866 -2.310 RESID 161 (A): H 8.107 8.107 8.537 -0.430 RESID 162 (P): HA 2.910 2.910 4.405 -1.495 RESID 162 (P): C 173.465 173.465 175.961 -2.496 RESID 162 (P): CA 64.257 64.257 63.243 1.014 RESID 162 (P): CB 31.242 31.242 30.312 0.930 RESID 163 (G): N 107.206 107.206 111.457 -4.251 RESID 163 (G): C 172.092 172.092 173.035 -0.943 RESID 163 (G): CA 43.993 43.993 45.173 -1.180 RESID 163 (G): H 5.997 5.997 8.177 -2.180 RESID 165 (G): N 103.110 103.110 108.886 -5.776 RESID 165 (G): C 177.158 177.158 174.995 2.163 RESID 165 (G): CA 44.243 44.243 46.855 -2.612 RESID 165 (G): H 9.145 9.145 8.665 0.480 RESID 166 (L): HA 4.179 4.179 4.550 -0.371 RESID 166 (L): C 176.437 176.437 177.410 -0.973 RESID 166 (L): CA 56.200 56.200 54.991 1.209 RESID 166 (L): CB 41.834 41.834 42.299 -0.465 RESID 167 (G): N 103.318 103.318 104.320 -1.002 RESID 167 (G): C 174.803 174.803 174.120 0.683 RESID 167 (G): CA 47.233 47.233 44.475 2.758 RESID 167 (G): H 7.768 7.768 7.660 0.108 RESID 168 (G): N 121.051 121.051 109.418 11.633 RESID 168 (G): C 172.122 172.122 174.653 -2.531 RESID 168 (G): CA 46.602 46.602 45.121 1.481 RESID 168 (G): H 7.698 7.698 7.985 -0.287 RESID 169 (D): N 123.641 123.641 122.320 1.321 RESID 169 (D): C 173.942 173.942 174.328 -0.386 RESID 169 (D): CA 55.842 55.842 54.588 1.254 RESID 169 (D): CB 39.870 39.870 41.533 -1.663 RESID 169 (D): H 8.595 8.595 7.789 0.806 RESID 170 (A): N 119.366 119.366 122.623 -3.257 RESID 170 (A): HA 4.730 4.730 4.318 0.412 RESID 170 (A): C 174.593 174.593 175.115 -0.522 RESID 170 (A): CA 51.124 51.124 50.699 0.425 RESID 170 (A): CB 22.335 22.335 21.311 1.024 RESID 170 (A): H 8.324 8.324 8.398 -0.074 RESID 171 (H): N 120.239 120.239 121.125 -0.886 RESID 171 (H): HA 5.748 5.748 5.541 0.207 RESID 171 (H): C 172.949 172.949 173.945 -0.996 RESID 171 (H): CA 50.724 50.724 52.851 -2.127 RESID 171 (H): CB 34.541 34.541 33.067 1.474 RESID 171 (H): H 8.499 8.499 7.641 0.858 RESID 172 (F): N 121.125 121.125 120.994 0.131 RESID 172 (F): HA 4.528 4.528 4.539 -0.011 RESID 172 (F): C 173.875 173.875 174.112 -0.237 RESID 172 (F): CA 56.920 56.920 56.586 0.334 RESID 172 (F): CB 41.903 41.903 41.045 0.858 RESID 172 (F): H 8.445 8.445 8.986 -0.541 RESID 173 (D): N 124.014 124.014 122.879 1.135 RESID 173 (D): HA 3.914 3.914 5.229 -1.315 RESID 173 (D): C 178.613 178.613 178.014 0.599 RESID 173 (D): CA 54.798 54.798 53.349 1.448 RESID 173 (D): CB 40.743 40.743 41.193 -0.450 RESID 173 (D): H 7.927 7.927 8.624 -0.697 RESID 174 (E): N 132.469 132.469 127.173 5.296 RESID 174 (E): C 176.442 176.442 177.247 -0.805 RESID 174 (E): CA 57.184 57.184 58.855 -1.671 RESID 174 (E): CB 30.285 30.285 29.337 0.948 RESID 174 (E): H 9.528 9.528 8.632 0.896 RESID 175 (D): N 117.394 117.394 119.147 -1.753 RESID 175 (D): HA 4.793 4.793 4.605 0.188 RESID 175 (D): C 176.645 176.645 176.640 0.005 RESID 175 (D): CA 55.931 55.931 55.855 0.076 RESID 175 (D): CB 40.141 40.141 41.657 -1.516 RESID 175 (D): H 8.768 8.768 8.528 0.240 RESID 176 (E): N 116.493 116.493 118.379 -1.886 RESID 176 (E): C 175.038 175.038 175.620 -0.582 RESID 176 (E): CA 53.665 53.665 55.439 -1.774 RESID 176 (E): CB 26.223 26.223 31.009 -4.786 RESID 176 (E): H 7.159 7.159 8.262 -1.103 RESID 177 (R): N 122.186 122.186 119.033 3.153 RESID 177 (R): HA 4.689 4.689 4.342 0.347 RESID 177 (R): C 174.482 174.482 174.217 0.265 RESID 177 (R): CA 53.687 53.687 54.776 -1.089 RESID 177 (R): CB 29.084 29.084 30.528 -1.444 RESID 177 (R): H 7.560 7.560 8.080 -0.520 RESID 178 (W): N 129.179 129.179 124.073 5.106 RESID 178 (W): HA 5.100 5.100 5.366 -0.266 RESID 178 (W): C 176.298 176.298 176.470 -0.172 RESID 178 (W): CA 56.813 56.813 55.766 1.047 RESID 178 (W): CB 31.197 31.197 31.812 -0.615 RESID 178 (W): H 8.807 8.807 8.423 0.384 RESID 179 (T): N 112.792 112.792 116.110 -3.318 RESID 179 (T): HA 4.985 4.985 4.599 0.386 RESID 179 (T): C 172.765 172.765 172.644 0.121 RESID 179 (T): CA 59.106 59.106 60.529 -1.423 RESID 179 (T): CB 71.786 71.786 70.184 1.602 RESID 179 (T): H 8.974 8.974 8.718 0.256 RESID 180 (D): N 122.074 122.074 124.506 -2.432 RESID 180 (D): HA 4.463 4.463 4.961 -0.498 RESID 180 (D): C 176.366 176.366 178.172 -1.806 RESID 180 (D): CA 53.043 53.043 55.102 -2.059 RESID 180 (D): CB 41.728 41.728 41.978 -0.250 RESID 180 (D): H 8.485 8.485 8.756 -0.271 RESID 181 (G): N 110.123 110.123 107.746 2.377 RESID 181 (G): C 174.325 174.325 175.506 -1.181 RESID 181 (G): CA 47.661 47.661 46.369 1.292 RESID 181 (G): H 8.569 8.569 8.582 -0.013 RESID 182 (S): N 115.562 115.562 114.935 0.627 RESID 182 (S): HA 4.519 4.519 4.514 0.005 RESID 182 (S): C 173.783 173.783 174.312 -0.529 RESID 182 (S): CA 57.965 57.965 58.116 -0.151 RESID 182 (S): CB 64.166 64.166 64.194 -0.028 RESID 182 (S): H 8.160 8.160 7.730 0.430 RESID 183 (S): N 117.153 117.153 115.225 1.928 RESID 183 (S): HA 4.275 4.275 4.331 -0.056 RESID 183 (S): C 173.333 173.333 174.006 -0.673 RESID 183 (S): CA 59.902 59.902 59.113 0.789 RESID 183 (S): CB 64.941 64.941 62.971 1.970 RESID 183 (S): H 7.796 7.796 7.504 0.292 RESID 184 (L): N 122.351 122.351 120.610 1.741 RESID 184 (L): HA 4.392 4.392 4.536 -0.144 RESID 184 (L): C 176.250 176.250 175.885 0.365 RESID 184 (L): CA 55.575 55.575 55.526 0.049 RESID 184 (L): CB 42.081 42.081 43.220 -1.139 RESID 184 (L): H 8.092 8.092 8.291 -0.199 RESID 185 (G): N 108.871 108.871 107.232 1.639 RESID 185 (G): C 172.375 172.375 174.085 -1.710 RESID 185 (G): CA 44.380 44.380 43.964 0.416 RESID 185 (G): H 7.960 7.960 7.430 0.530 RESID 186 (I): N 123.096 123.096 122.658 0.438 RESID 186 (I): HA 3.841 3.841 4.268 -0.426 RESID 186 (I): C 175.350 175.350 175.941 -0.591 RESID 186 (I): CA 58.401 58.401 58.855 -0.453 RESID 186 (I): CB 35.456 35.456 35.199 0.257 RESID 186 (I): H 8.893 8.893 7.685 1.208 RESID 187 (N): N 127.167 127.167 126.465 0.702 RESID 187 (N): HA 4.353 4.353 4.920 -0.567 RESID 187 (N): C 175.849 175.849 176.992 -1.143 RESID 187 (N): CA 55.714 55.714 54.687 1.027 RESID 187 (N): CB 39.130 39.130 38.939 0.191 RESID 187 (N): H 8.580 8.580 8.273 0.307 RESID 188 (F): N 129.985 129.985 125.933 4.052 RESID 188 (F): HA 4.573 4.573 4.253 0.320 RESID 188 (F): C 175.578 175.578 177.511 -1.933 RESID 188 (F): CA 61.728 61.728 62.625 -0.897 RESID 188 (F): CB 39.432 39.432 39.419 0.013 RESID 188 (F): H 9.361 9.361 8.429 0.932 RESID 189 (L): N 119.113 119.113 119.852 -0.739 RESID 189 (L): HA 3.801 3.801 4.043 -0.242 RESID 189 (L): C 179.601 179.601 178.135 1.466 RESID 189 (L): CA 58.509 58.509 58.563 -0.054 RESID 189 (L): CB 39.877 39.877 41.645 -1.768 RESID 189 (L): H 8.562 8.562 8.207 0.355 RESID 190 (Y): HA 3.917 3.917 3.416 0.501 RESID 190 (Y): C 177.621 177.621 177.189 0.432 RESID 190 (Y): CA 60.808 60.808 61.021 -0.213 RESID 190 (Y): CB 39.769 39.769 37.986 1.783 RESID 191 (A): N 120.352 120.352 120.814 -0.462 RESID 191 (A): HA 4.315 4.315 4.088 0.227 RESID 191 (A): C 180.252 180.252 178.825 1.427 RESID 191 (A): CA 55.182 55.182 54.419 0.763 RESID 191 (A): CB 19.142 19.142 18.598 0.544 RESID 191 (A): H 7.993 7.993 8.799 -0.806 RESID 192 (A): N 121.409 121.409 121.791 -0.382 RESID 192 (A): HA 4.057 4.057 4.044 0.013 RESID 192 (A): C 178.575 178.575 179.593 -1.018 RESID 192 (A): CA 55.185 55.185 55.465 -0.280 RESID 192 (A): CB 16.198 16.198 18.075 -1.877 RESID 192 (A): H 9.297 9.297 8.178 1.119 RESID 193 (T): N 116.996 116.996 114.329 2.667 RESID 193 (T): HA 3.833 3.833 4.031 -0.198 RESID 193 (T): CA 69.138 69.138 67.224 1.914 RESID 193 (T): CB 67.365 67.365 68.389 -1.024 RESID 193 (T): H 8.226 8.226 7.585 0.641 RESID 194 (H): N 120.296 120.296 121.797 -1.501 RESID 194 (H): HA 4.236 4.236 4.111 0.125 RESID 194 (H): C 175.962 175.962 176.663 -0.701 RESID 194 (H): CA 59.747 59.747 58.270 1.477 RESID 194 (H): CB 27.919 27.919 29.880 -1.961 RESID 194 (H): H 7.782 7.782 7.428 0.354 RESID 195 (A): N 121.290 121.290 122.255 -0.965 RESID 195 (A): HA 4.156 4.156 3.983 0.172 RESID 195 (A): CA 55.964 55.964 54.897 1.067 RESID 195 (A): CB 18.710 18.710 18.624 0.086 RESID 195 (A): H 8.690 8.690 8.407 0.283 RESID 196 (L): N 114.899 114.899 118.439 -3.540 RESID 196 (L): HA 4.170 4.170 3.997 0.173 RESID 196 (L): C 177.946 177.946 179.422 -1.476 RESID 196 (L): CA 56.228 56.228 57.766 -1.538 RESID 196 (L): CB 39.776 39.776 41.027 -1.251 RESID 196 (L): H 8.715 8.715 8.790 -0.075 RESID 197 (G): N 107.901 107.901 104.789 3.112 RESID 197 (G): C 178.641 178.641 175.295 3.346 RESID 197 (G): CA 47.567 47.567 46.876 0.691 RESID 197 (G): H 7.546 7.546 7.942 -0.396 RESID 198 (H): N 122.017 122.017 119.462 2.555 RESID 198 (H): HA 4.857 4.857 4.434 0.423 RESID 198 (H): C 179.874 179.874 178.127 1.747 RESID 198 (H): CA 58.522 58.522 58.621 -0.099 RESID 198 (H): CB 27.546 27.546 29.542 -1.996 RESID 198 (H): H 7.196 7.196 7.235 -0.039 RESID 199 (S): N 118.486 118.486 115.672 2.814 RESID 199 (S): HA 4.490 4.490 4.629 -0.139 RESID 199 (S): C 174.493 174.493 175.629 -1.136 RESID 199 (S): CA 58.173 58.173 61.095 -2.922 RESID 199 (S): CB 63.589 63.589 62.678 0.911 RESID 199 (S): H 7.884 7.884 7.606 0.278 RESID 200 (L): N 114.686 114.686 117.878 -3.192 RESID 200 (L): C 177.720 177.720 177.150 0.570 RESID 200 (L): CA 54.837 54.837 54.157 0.680 RESID 200 (L): CB 42.357 42.357 40.575 1.782 RESID 200 (L): H 7.108 7.108 7.608 -0.500 RESID 201 (G): N 108.363 108.363 106.697 1.666 RESID 201 (G): C 174.008 174.008 174.939 -0.931 RESID 201 (G): CA 44.414 44.414 45.613 -1.199 RESID 201 (G): H 8.195 8.195 7.578 0.617 RESID 202 (M): N 119.635 119.635 121.978 -2.343 RESID 202 (M): HA 4.473 4.473 4.404 0.069 RESID 202 (M): C 176.593 176.593 175.345 1.248 RESID 202 (M): CA 54.500 54.500 55.662 -1.162 RESID 202 (M): CB 32.161 32.161 33.497 -1.336 RESID 202 (M): H 8.182 8.182 7.248 0.934 RESID 203 (G): N 109.749 109.749 111.534 -1.785 RESID 203 (G): C 174.042 174.042 173.874 0.168 RESID 203 (G): CA 43.004 43.004 43.864 -0.860 RESID 203 (G): H 8.405 8.405 8.320 0.085 RESID 204 (H): N 115.732 115.732 120.316 -4.584 RESID 204 (H): HA 5.400 5.400 4.477 0.923 RESID 204 (H): C 174.430 174.430 174.486 -0.056 RESID 204 (H): CA 54.814 54.814 56.799 -1.985 RESID 204 (H): CB 29.826 29.826 30.783 -0.957 RESID 204 (H): H 8.364 8.364 8.455 -0.091 RESID 205 (S): N 115.484 115.484 113.965 1.519 RESID 205 (S): HA 4.766 4.766 4.790 -0.024 RESID 205 (S): C 173.611 173.611 174.668 -1.057 RESID 205 (S): CA 54.729 54.729 57.343 -2.614 RESID 205 (S): CB 65.855 65.855 65.660 0.195 RESID 205 (S): H 7.231 7.231 8.356 -1.125 RESID 206 (S): N 119.263 119.263 117.707 1.556 RESID 206 (S): HA 3.701 3.701 4.623 -0.922 RESID 206 (S): C 173.635 173.635 174.287 -0.652 RESID 206 (S): CA 63.846 63.846 59.076 4.770 RESID 206 (S): CB 63.764 63.764 63.901 -0.137 RESID 206 (S): H 8.289 8.289 8.881 -0.592 RESID 207 (D): N 126.646 126.646 123.662 2.984 RESID 207 (D): HA 4.929 4.929 4.644 0.285 RESID 207 (D): C 174.614 174.614 175.170 -0.556 RESID 207 (D): CA 51.272 51.272 53.139 -1.867 RESID 207 (D): CB 41.288 41.288 41.553 -0.266 RESID 207 (D): H 8.541 8.541 8.207 0.334 RESID 208 (P): HA 3.787 3.787 3.855 -0.068 RESID 208 (P): C 177.467 177.467 175.509 1.958 RESID 208 (P): CA 62.836 62.836 63.810 -0.974 RESID 208 (P): CB 31.597 31.597 32.192 -0.595 RESID 209 (N): N 116.020 116.020 112.001 4.019 RESID 209 (N): HA 4.641 4.641 4.643 -0.002 RESID 209 (N): C 174.695 174.695 173.604 1.091 RESID 209 (N): CA 53.220 53.220 51.101 2.119 RESID 209 (N): CB 39.110 39.110 38.124 0.986 RESID 209 (N): H 8.350 8.350 7.660 0.690 RESID 210 (A): N 124.892 124.892 121.054 3.838 RESID 210 (A): HA 4.095 4.095 4.293 -0.198 RESID 210 (A): C 179.495 179.495 177.351 2.144 RESID 210 (A): CA 52.054 52.054 51.001 1.053 RESID 210 (A): CB 19.199 19.199 20.458 -1.259 RESID 210 (A): H 8.193 8.193 7.038 1.155 RESID 211 (V): N 130.402 130.402 123.752 6.650 RESID 211 (V): HA 4.263 4.263 3.618 0.645 RESID 211 (V): C 179.408 179.408 176.179 3.229 RESID 211 (V): CA 65.052 65.052 65.179 -0.127 RESID 211 (V): CB 30.983 30.983 32.254 -1.271 RESID 211 (V): H 11.592 11.592 9.080 2.512 RESID 212 (M): N 113.285 113.285 115.939 -2.654 RESID 212 (M): C 176.996 176.996 175.056 1.940 RESID 212 (M): CA 53.614 53.614 54.180 -0.566 RESID 212 (M): CB 26.975 26.975 32.742 -5.766 RESID 212 (M): H 7.724 7.724 7.673 0.051 RESID 213 (Y): N 129.919 129.919 123.819 6.100 RESID 213 (Y): HA 5.696 5.696 4.355 1.341 RESID 213 (Y): C 178.411 178.411 175.803 2.608 RESID 213 (Y): CA 57.131 57.131 56.591 0.540 RESID 213 (Y): CB 39.167 39.167 38.204 0.963 RESID 213 (Y): H 7.902 7.902 7.258 0.644 RESID 214 (P): HA 3.475 3.475 4.548 -1.073 RESID 214 (P): C 177.694 177.694 176.777 0.917 RESID 214 (P): CA 66.028 66.028 64.459 1.569 RESID 214 (P): CB 32.823 32.823 31.627 1.196 RESID 215 (T): N 104.450 104.450 108.310 -3.860 RESID 215 (T): HA 4.444 4.444 4.225 0.219 RESID 215 (T): C 173.429 173.429 174.448 -1.019 RESID 215 (T): CA 60.528 60.528 61.742 -1.214 RESID 215 (T): CB 69.614 69.614 68.836 0.778 RESID 215 (T): H 6.407 6.407 7.456 -1.049 RESID 216 (Y): N 124.618 124.618 120.314 4.304 RESID 216 (Y): HA 4.232 4.232 4.345 -0.113 RESID 216 (Y): C 175.669 175.669 175.423 0.246 RESID 216 (Y): CA 58.587 58.587 59.480 -0.893 RESID 216 (Y): CB 40.891 40.891 38.808 2.083 RESID 216 (Y): H 8.331 8.331 7.474 0.857 RESID 217 (G): N 116.089 116.089 112.090 3.999 RESID 217 (G): C 173.560 173.560 174.569 -1.009 RESID 217 (G): CA 45.318 45.318 45.556 -0.238 RESID 217 (G): H 7.695 7.695 8.697 -1.002 RESID 218 (N): N 120.167 120.167 123.970 -3.803 RESID 218 (N): HA 4.666 4.666 4.561 0.105 RESID 218 (N): C 175.343 175.343 176.697 -1.354 RESID 218 (N): CA 53.615 53.615 55.490 -1.875 RESID 218 (N): CB 38.546 38.546 38.669 -0.123 RESID 218 (N): H 8.237 8.237 8.245 -0.008 RESID 219 (G): N 109.322 109.322 108.572 0.750 RESID 219 (G): C 172.842 172.842 173.077 -0.235 RESID 219 (G): CA 44.718 44.718 44.840 -0.122 RESID 219 (G): H 8.027 8.027 8.322 -0.295 RESID 220 (D): N 123.006 123.006 121.339 1.667 RESID 220 (D): H 8.273 8.273 8.277 -0.004 RESID 221 (P): C 177.138 177.138 176.895 0.243 RESID 221 (P): CA 57.063 57.063 63.139 -6.076 RESID 221 (P): CB 31.696 31.696 32.654 -0.958 RESID 222 (Q): N 116.718 116.718 123.898 -7.180 RESID 222 (Q): HA 4.336 4.336 4.259 0.077 RESID 222 (Q): C 176.321 176.321 176.885 -0.564 RESID 222 (Q): CA 57.143 57.143 58.183 -1.040 RESID 222 (Q): CB 29.497 29.497 28.865 0.632 RESID 222 (Q): H 8.240 8.240 8.943 -0.703 RESID 223 (N): N 118.368 118.368 115.271 3.097 RESID 223 (N): HA 4.916 4.916 4.783 0.133 RESID 223 (N): C 173.271 173.271 174.556 -1.285 RESID 223 (N): CA 52.596 52.596 53.094 -0.498 RESID 223 (N): CB 39.215 39.215 39.870 -0.655 RESID 223 (N): H 7.946 7.946 8.296 -0.350 RESID 224 (F): N 118.429 118.429 117.525 0.904 RESID 224 (F): HA 4.451 4.451 4.361 0.090 RESID 224 (F): C 172.897 172.897 173.150 -0.253 RESID 224 (F): CA 58.409 58.409 57.877 0.532 RESID 224 (F): CB 39.701 39.701 39.269 0.432 RESID 224 (F): H 6.992 6.992 7.783 -0.791 RESID 225 (K): N 121.714 121.714 123.835 -2.121 RESID 225 (K): HA 4.430 4.430 3.922 0.508 RESID 225 (K): C 174.664 174.664 174.706 -0.042 RESID 225 (K): CA 54.312 54.312 54.197 0.115 RESID 225 (K): CB 34.727 34.727 34.290 0.437 RESID 225 (K): H 7.709 7.709 7.845 -0.136 RESID 226 (L): N 119.026 119.026 121.008 -1.982 RESID 226 (L): HA 4.140 4.140 4.041 0.099 RESID 226 (L): C 177.495 177.495 176.919 0.576 RESID 226 (L): CA 55.599 55.599 55.033 0.566 RESID 226 (L): CB 41.281 41.281 42.535 -1.254 RESID 226 (L): H 8.015 8.015 8.079 -0.064 RESID 227 (S): N 120.320 120.320 114.967 5.353 RESID 227 (S): HA 4.600 4.600 4.539 0.061 RESID 227 (S): C 175.492 175.492 175.052 0.440 RESID 227 (S): CA 57.239 57.239 57.427 -0.188 RESID 227 (S): CB 66.278 66.278 64.787 1.491 RESID 227 (S): H 9.654 9.654 8.305 1.349 RESID 228 (Q): N 127.511 127.511 122.750 4.761 RESID 228 (Q): HA 4.694 4.694 3.978 0.716 RESID 228 (Q): H 8.248 8.248 8.969 -0.721 RESID 229 (D): N 124.358 124.358 118.189 6.169 RESID 229 (D): HA 4.374 4.374 4.284 0.090 RESID 229 (D): C 178.793 178.793 177.457 1.336 RESID 229 (D): CA 58.142 58.142 57.149 0.993 RESID 229 (D): CB 43.242 43.242 40.590 2.651 RESID 229 (D): H 8.138 8.138 8.539 -0.401 RESID 230 (D): N 119.694 119.694 120.087 -0.393 RESID 230 (D): HA 4.422 4.422 4.469 -0.047 RESID 230 (D): C 177.736 177.736 178.416 -0.680 RESID 230 (D): CA 57.922 57.922 56.719 1.203 RESID 230 (D): CB 43.236 43.236 40.865 2.370 RESID 230 (D): H 7.393 7.393 8.205 -0.812 RESID 231 (I): N 120.364 120.364 119.938 0.426 RESID 231 (I): HA 3.665 3.665 3.763 -0.098 RESID 231 (I): C 177.631 177.631 177.749 -0.118 RESID 231 (I): CA 65.499 65.499 65.010 0.490 RESID 231 (I): CB 38.513 38.513 38.110 0.403 RESID 231 (I): H 8.115 8.115 7.765 0.350 RESID 232 (K): N 119.156 119.156 120.636 -1.480 RESID 232 (K): HA 4.114 4.114 4.104 0.010 RESID 232 (K): C 180.574 180.574 179.129 1.445 RESID 232 (K): CA 59.560 59.560 59.253 0.307 RESID 232 (K): CB 31.797 31.797 31.252 0.545 RESID 232 (K): H 8.607 8.607 8.318 0.289 RESID 233 (G): N 106.425 106.425 107.651 -1.226 RESID 233 (G): C 176.098 176.098 175.884 0.214 RESID 233 (G): CA 47.637 47.637 46.717 0.920 RESID 233 (G): H 8.075 8.075 7.612 0.463 RESID 234 (I): N 125.119 125.119 121.714 3.405 RESID 234 (I): C 178.231 178.231 177.348 0.883 RESID 234 (I): CA 61.593 61.593 63.390 -1.797 RESID 234 (I): CB 37.546 37.546 38.127 -0.580 RESID 234 (I): H 8.539 8.539 7.453 1.086 RESID 235 (Q): N 122.877 122.877 119.516 3.361 RESID 235 (Q): HA 4.357 4.357 4.081 0.276 RESID 235 (Q): C 180.105 180.105 178.422 1.683 RESID 235 (Q): CA 57.887 57.887 59.488 -1.601 RESID 235 (Q): CB 27.537 27.537 28.842 -1.305 RESID 235 (Q): H 8.296 8.296 8.679 -0.383 RESID 236 (K): N 123.678 123.678 118.153 5.525 RESID 236 (K): HA 4.082 4.082 4.203 -0.121 RESID 236 (K): C 178.169 178.169 177.718 0.451 RESID 236 (K): CA 59.376 59.376 58.578 0.798 RESID 236 (K): CB 31.978 31.978 31.907 0.071 RESID 236 (K): H 8.024 8.024 7.744 0.280 RESID 237 (L): N 116.873 116.873 119.097 -2.224 RESID 237 (L): HA 3.987 3.987 4.386 -0.399 RESID 237 (L): C 177.893 177.893 177.765 0.128 RESID 237 (L): CA 57.439 57.439 56.509 0.930 RESID 237 (L): CB 43.613 43.613 42.838 0.775 RESID 237 (L): H 6.888 6.888 7.365 -0.477 RESID 238 (Y): N 112.237 112.237 117.641 -5.404 RESID 238 (Y): HA 4.651 4.651 4.499 0.152 RESID 238 (Y): C 176.082 176.082 176.889 -0.807 RESID 238 (Y): CA 59.636 59.636 60.313 -0.677 RESID 238 (Y): CB 41.398 41.398 40.136 1.262 RESID 238 (Y): H 7.445 7.445 8.656 -1.211 RESID 239 (G): N 110.906 110.906 106.065 4.841 RESID 239 (G): C 171.269 171.269 172.660 -1.391 RESID 239 (G): CA 43.886 43.886 45.442 -1.556 RESID 239 (G): H 8.443 8.443 8.049 0.394 RESID 240 (K): N 114.281 114.281 122.405 -8.124 RESID 240 (K): HA 4.738 4.738 4.689 0.049 RESID 240 (K): C 177.527 177.527 175.857 1.670 RESID 240 (K): CA 54.958 54.958 55.542 -0.584 RESID 240 (K): CB 34.275 34.275 34.369 -0.094 RESID 240 (K): H 7.873 7.873 8.380 -0.507 RESID 241 (R): N 123.758 123.758 120.065 3.693 RESID 241 (R): HA 3.997 3.997 4.636 -0.639 RESID 241 (R): C 176.026 176.026 174.817 1.209 RESID 241 (R): CA 57.492 57.492 55.249 2.243 RESID 241 (R): CB 30.371 30.371 31.604 -1.233 RESID 241 (R): H 7.742 7.742 8.363 -0.621 RESID 246 (K): HA 4.340 4.340 4.334 0.006 RESID 246 (K): C 175.403 175.403 176.057 -0.654 RESID 246 (K): CA 56.509 56.509 56.458 0.051 RESID 246 (K): CB 32.858 32.858 32.949 -0.091 N HA C CA CB H RESID 3 (E): -1.382 -0.279 -2.069 -2.125 0.859 -0.649 RESID 4 (A): 2.837 0.431 -1.288 0.397 0.641 -0.240 RESID 5 (G): -0.155 ----- -0.534 1.194 ----- 0.023 RESID 6 (G): 1.074 ----- -0.059 0.277 ----- 0.556 RESID 7 (M): -0.023 0.236 -0.332 -0.531 0.218 0.574 RESID 8 (S): 2.030 -0.160 -0.532 -0.350 1.410 0.430 RESID 9 (E): 0.621 0.194 -0.127 -0.146 -0.262 0.012 RESID 10 (L): 4.432 ----- 0.457 -0.512 0.607 0.115 RESID 11 (Q): 0.803 0.121 0.131 -0.059 -0.386 0.092 RESID 12 (W): 0.954 0.020 0.755 0.924 -0.330 0.585 RESID 13 (E): 1.392 ----- 0.722 0.156 -0.666 0.012 RESID 14 (Q): 2.392 0.165 1.003 -0.017 -0.491 0.186 RESID 15 (A): 2.308 0.690 -0.073 -0.529 1.054 0.808 RESID 16 (Q): 0.037 -0.221 -0.386 1.214 -0.006 0.646 RESID 17 (D): -0.373 0.114 -1.337 0.177 1.019 -0.136 RESID 18 (Y): 3.285 -0.004 0.634 1.036 1.374 -0.264 RESID 19 (L): -1.754 -0.033 2.522 0.948 -0.537 0.739 RESID 20 (K): 4.653 -0.112 -0.319 0.022 0.076 0.400 RESID 21 (R): 1.186 -0.423 -0.449 0.937 0.008 0.400 RESID 22 (F): -11.415 0.651 -0.327 -3.925 -0.928 0.180 RESID 23 (Y): 0.982 ----- -1.419 2.955 2.241 -0.316 RESID 24 (L): -1.912 0.150 0.741 1.591 -3.949 -0.084 RESID 25 (Y): -3.747 -0.004 -1.236 0.879 1.758 -0.632 RESID 26 (D): 2.609 -0.484 -0.894 -0.801 -2.350 0.468 RESID 27 (S): ----- ----- -1.000 -0.054 -0.090 ----- RESID 28 (E): -1.432 0.114 -0.200 -1.618 -0.064 -0.301 RESID 29 (T): 0.798 -0.101 0.123 -0.523 0.203 -0.309 RESID 30 (K): ----- 0.108 ----- ----- ----- 0.261 RESID 31 (N): ----- -0.093 ----- ----- 0.794 ----- RESID 32 (A): 1.984 0.177 -1.001 -0.953 -0.237 -0.244 RESID 33 (N): 1.710 0.068 -0.932 -1.823 0.274 -0.280 RESID 34 (S): 1.999 0.082 -0.301 -0.446 0.527 0.623 RESID 35 (L): 1.288 -0.489 0.260 0.456 -1.071 0.318 RESID 36 (E): 0.182 -0.037 -0.594 0.260 0.706 0.278 RESID 37 (A): -2.256 -0.004 1.769 0.599 -0.005 0.032 RESID 38 (K): -0.487 0.286 -0.868 -0.991 -0.511 0.011 RESID 39 (L): 3.100 -0.068 0.121 0.020 -0.859 0.140 RESID 40 (K): -0.148 0.713 0.996 0.062 -0.355 0.662 RESID 41 (E): 3.091 -0.017 0.058 0.773 1.015 0.071 RESID 42 (M): 4.084 -0.203 -0.696 1.184 -2.181 0.085 RESID 43 (Q): 1.453 -0.289 -1.300 1.296 -1.151 0.970 RESID 44 (K): 0.161 -0.170 0.894 1.309 0.316 0.948 RESID 45 (F): 3.048 -0.366 1.273 2.580 0.742 0.872 RESID 46 (F): -2.935 0.650 -1.926 0.597 -0.827 0.180 RESID 47 (G): 3.166 ----- 0.684 1.797 ----- -0.468 RESID 48 (L): 2.947 0.326 -1.838 -1.592 0.542 1.196 RESID 49 (P): ----- -0.090 -0.088 -0.288 -0.946 ----- RESID 50 (I): 9.816 0.017 1.118 -0.896 -1.531 0.690 RESID 51 (T): -1.741 0.063 1.441 0.445 1.030 -0.090 RESID 52 (G): 1.436 ----- -3.253 1.065 ----- 0.789 RESID 53 (M): -2.390 -0.749 0.515 -1.287 -0.583 0.498 RESID 54 (L): 2.840 -0.756 0.129 0.188 -2.895 -0.376 RESID 55 (N): -2.013 0.135 0.763 -1.970 2.075 -1.949 RESID 56 (S): 5.502 0.240 0.132 -2.088 -0.114 0.270 RESID 57 (R): 0.563 0.019 0.774 -0.340 -0.705 -0.638 RESID 58 (V): 0.357 -0.199 -0.751 0.693 1.138 -0.517 RESID 59 (I): 2.367 -0.094 0.019 -0.420 -1.155 -0.491 RESID 60 (E): -0.389 -0.165 1.027 -0.380 0.149 0.460 RESID 61 (I): 3.268 -0.280 1.907 0.027 -0.622 -0.176 RESID 62 (M): 4.228 -0.787 -1.636 1.754 -0.552 0.721 RESID 63 (Q): 0.628 -0.019 -0.165 -0.302 -0.426 0.036 RESID 64 (K): -0.416 -0.084 0.330 1.463 -1.463 -0.505 RESID 65 (P): ----- -2.068 -0.387 -0.403 -0.600 ----- RESID 66 (R): -5.772 -0.501 -0.319 -1.922 3.945 -0.567 RESID 67 (C): 3.243 -0.306 -0.085 1.060 -1.575 -0.434 RESID 68 (G): 3.896 ----- -1.205 1.333 ----- 0.413 RESID 69 (V): 7.177 -0.444 -0.105 3.181 0.324 1.671 RESID 70 (P): ----- 1.086 -0.934 1.147 -0.156 ----- RESID 71 (D): -1.378 -0.210 -0.219 2.046 -0.920 -0.091 RESID 72 (V): -2.956 -0.144 -0.314 -1.067 0.730 -0.973 RESID 73 (A): -3.938 -0.263 1.184 0.361 -0.806 0.015 RESID 74 (E): 1.458 -0.312 1.290 0.445 -3.141 0.111 RESID 75 (Y): -3.058 0.578 0.767 -0.757 0.361 -0.587 RESID 76 (S): -2.756 -0.815 -0.163 -0.251 -0.768 -0.542 RESID 77 (L): 1.117 0.157 0.901 -0.971 0.276 -0.719 RESID 78 (F): 1.059 0.448 -0.622 -0.074 1.492 -0.247 RESID 79 (P): ----- 0.269 1.370 1.661 -0.720 ----- RESID 80 (N): -0.151 0.271 -0.925 0.096 0.981 -0.106 RESID 81 (S): ----- 0.202 ----- -1.323 -0.615 ----- RESID 82 (P): ----- -0.045 -1.842 -0.988 -1.103 ----- RESID 83 (K): -3.989 -0.648 -1.013 -0.581 -0.055 -0.269 RESID 84 (W): 0.796 -0.578 0.642 -0.824 1.197 -0.326 RESID 85 (T): -1.128 0.149 0.127 0.098 -1.141 0.513 RESID 86 (S): -0.857 0.376 -1.646 -1.777 0.474 -0.188 RESID 87 (K): 0.820 -0.085 ----- 0.069 -0.492 -0.095 RESID 88 (V): -0.336 -0.242 0.561 -0.148 -1.789 0.019 RESID 89 (V): 6.626 -0.296 0.584 0.808 -0.805 -0.319 RESID 90 (T): 2.414 0.187 1.188 -0.673 0.136 0.633 RESID 91 (Y): 2.123 0.030 -1.560 -0.500 1.134 0.565 RESID 92 (R): 0.367 0.029 -0.739 0.437 -0.152 -0.368 RESID 93 (I): 2.097 0.273 -1.129 1.151 0.079 0.173 RESID 94 (V): -1.408 -0.026 -0.697 -0.759 0.595 1.078 RESID 95 (S): 1.479 0.054 -1.877 -0.165 0.740 -0.243 RESID 96 (Y): -2.824 -0.626 0.472 2.058 1.161 0.093 RESID 97 (T): ----- ----- ----- -3.441 -2.213 ----- RESID 98 (R): 3.398 0.148 1.528 -1.291 -0.152 0.141 RESID 99 (D): 2.938 -0.291 0.673 1.573 0.930 0.596 RESID 100 (L): -2.099 0.311 -0.755 -0.936 1.158 -0.709 RESID 102 (H): ----- 0.040 0.300 -0.741 -1.721 ----- RESID 103 (I): -3.147 0.307 -0.053 -1.530 0.446 0.037 RESID 104 (T): 2.018 -0.034 -1.092 -0.305 -0.693 -0.747 RESID 105 (V): 1.529 0.336 0.089 0.492 -0.322 -0.828 RESID 106 (D): 0.074 -0.148 1.466 0.929 -0.544 0.427 RESID 107 (R): 2.414 0.042 0.936 0.610 0.464 0.439 RESID 108 (L): 0.665 0.104 -0.087 0.426 -0.114 0.957 RESID 109 (V): 3.537 -0.236 -0.483 0.979 -0.233 0.897 RESID 110 (S): -2.698 0.340 0.051 0.241 -0.042 -0.189 RESID 111 (K): 0.362 -0.029 -0.281 0.517 -0.055 0.178 RESID 112 (A): 3.233 -0.294 0.336 0.783 0.839 0.798 RESID 113 (L): -4.293 -0.228 1.633 -0.020 -1.285 -0.373 RESID 114 (N): -1.123 -0.142 -0.381 -0.789 0.052 -0.112 RESID 115 (M): 3.468 -0.092 -0.339 0.009 -0.653 0.250 RESID 116 (W): -0.454 0.148 0.035 0.970 1.448 -0.470 RESID 117 (G): -3.077 ----- -1.117 0.129 ----- 1.060 RESID 118 (K): -1.222 0.076 -0.376 0.870 0.291 -0.057 RESID 119 (E): -3.441 0.372 3.015 -0.204 0.905 0.188 RESID 120 (I): -1.611 0.681 -0.284 0.818 1.744 -0.136 RESID 121 (P): ----- 0.194 -1.525 -1.075 -0.728 ----- RESID 122 (L): 2.432 -0.138 -2.351 -0.204 1.873 -0.545 RESID 123 (H): 5.164 0.083 -0.316 -0.735 0.168 -0.593 RESID 124 (F): -2.715 0.186 0.066 0.528 0.470 -0.069 RESID 125 (R): 0.720 -0.212 -2.744 -0.572 -0.420 -0.910 RESID 126 (K): 4.686 -0.880 0.550 0.222 -0.038 -0.114 RESID 127 (V): 4.605 0.226 0.130 -1.387 1.442 0.777 RESID 128 (V): -2.362 0.245 -0.334 0.746 0.631 0.455 RESID 129 (W): -1.934 -0.191 -1.914 -1.003 2.506 0.018 RESID 130 (G): -2.705 ----- -0.745 -0.003 ----- -0.420 RESID 131 (T): 0.491 -0.333 -0.425 2.064 -0.834 0.118 RESID 132 (A): 5.130 -0.189 -1.141 -0.784 1.493 -0.568 RESID 133 (D): 2.355 -0.141 0.338 1.498 -0.806 -0.193 RESID 134 (I): 4.191 -0.167 -1.000 -0.158 0.248 0.741 RESID 135 (M): 0.046 -0.306 0.453 1.055 -1.614 -0.896 RESID 136 (I): 2.153 0.606 -0.932 1.036 4.366 0.497 RESID 137 (G): -1.972 ----- -1.383 1.492 ----- 0.416 RESID 138 (F): 1.021 -0.081 1.329 1.571 0.360 -0.391 RESID 139 (A): -2.185 0.114 -1.089 -1.112 1.323 -0.179 RESID 140 (R): -1.868 0.235 -2.175 -0.771 0.848 0.068 RESID 141 (G): 0.405 ----- 0.843 -0.790 ----- -0.294 RESID 142 (A): 0.419 0.104 -0.329 0.990 -0.142 0.456 RESID 143 (H): 4.464 0.556 -1.412 -0.228 -1.653 0.596 RESID 144 (G): 5.267 ----- 0.469 1.326 ----- -2.614 RESID 145 (D): -1.691 -0.174 0.624 -0.772 -2.097 -0.381 RESID 146 (S): 9.427 -0.243 -1.790 0.647 -0.969 -0.065 RESID 147 (Y): 2.656 0.599 -3.517 -3.789 0.896 -1.116 RESID 148 (P): ----- 0.750 3.047 1.236 -1.283 ----- RESID 149 (F): 3.141 ----- 1.403 0.499 0.298 0.897 RESID 150 (D): 0.097 0.400 0.430 -0.465 2.830 -0.935 RESID 151 (G): 2.002 ----- -2.646 -0.260 ----- 0.474 RESID 152 (P): ----- -0.085 1.633 0.686 -0.898 ----- RESID 153 (G): 5.514 ----- 0.896 -0.938 ----- 2.889 RESID 154 (N): -1.774 -0.276 -0.930 2.081 -1.706 0.749 RESID 155 (T): 7.077 1.448 3.503 -0.784 2.552 0.977 RESID 156 (L): -2.420 0.316 -0.391 -0.791 1.475 0.059 RESID 157 (A): -0.125 0.510 0.535 -0.388 1.464 -0.269 RESID 158 (H): -6.540 -0.209 -2.292 2.000 -1.531 0.950 RESID 159 (A): -7.944 0.526 -1.538 0.917 2.348 -2.105 RESID 160 (F): -0.599 -0.237 -0.614 1.554 0.177 -0.061 RESID 161 (A): -0.340 -0.163 -0.810 1.021 -2.310 -0.430 RESID 162 (P): ----- -1.495 -2.496 1.014 0.930 ----- RESID 163 (G): -4.251 ----- -0.943 -1.180 ----- -2.180 RESID 165 (G): -5.776 ----- 2.163 -2.612 ----- 0.480 RESID 166 (L): ----- -0.371 -0.973 1.209 -0.465 ----- RESID 167 (G): -1.002 ----- 0.683 2.758 ----- 0.108 RESID 168 (G): 11.633 ----- -2.531 1.481 ----- -0.287 RESID 169 (D): 1.321 ----- -0.386 1.254 -1.663 0.806 RESID 170 (A): -3.257 0.412 -0.522 0.425 1.024 -0.074 RESID 171 (H): -0.886 0.207 -0.996 -2.127 1.474 0.858 RESID 172 (F): 0.131 -0.011 -0.237 0.334 0.858 -0.541 RESID 173 (D): 1.135 -1.315 0.599 1.448 -0.450 -0.697 RESID 174 (E): 5.296 ----- -0.805 -1.671 0.948 0.896 RESID 175 (D): -1.753 0.188 0.005 0.076 -1.516 0.240 RESID 176 (E): -1.886 ----- -0.582 -1.774 -4.786 -1.103 RESID 177 (R): 3.153 0.347 0.265 -1.089 -1.444 -0.520 RESID 178 (W): 5.106 -0.266 -0.172 1.047 -0.615 0.384 RESID 179 (T): -3.318 0.386 0.121 -1.423 1.602 0.256 RESID 180 (D): -2.432 -0.498 -1.806 -2.059 -0.250 -0.271 RESID 181 (G): 2.377 ----- -1.181 1.292 ----- -0.013 RESID 182 (S): 0.627 0.005 -0.529 -0.151 -0.028 0.430 RESID 183 (S): 1.928 -0.056 -0.673 0.789 1.970 0.292 RESID 184 (L): 1.741 -0.144 0.365 0.049 -1.139 -0.199 RESID 185 (G): 1.639 ----- -1.710 0.416 ----- 0.530 RESID 186 (I): 0.438 -0.426 -0.591 -0.453 0.257 1.208 RESID 187 (N): 0.702 -0.567 -1.143 1.027 0.191 0.307 RESID 188 (F): 4.052 0.320 -1.933 -0.897 0.013 0.932 RESID 189 (L): -0.739 -0.242 1.466 -0.054 -1.768 0.355 RESID 190 (Y): ----- 0.501 0.432 -0.213 1.783 ----- RESID 191 (A): -0.462 0.227 1.427 0.763 0.544 -0.806 RESID 192 (A): -0.382 0.013 -1.018 -0.280 -1.877 1.119 RESID 193 (T): 2.667 -0.198 ----- 1.914 -1.024 0.641 RESID 194 (H): -1.501 0.125 -0.701 1.477 -1.961 0.354 RESID 195 (A): -0.965 0.172 ----- 1.067 0.086 0.283 RESID 196 (L): -3.540 0.173 -1.476 -1.538 -1.251 -0.075 RESID 197 (G): 3.112 ----- 3.346 0.691 ----- -0.396 RESID 198 (H): 2.555 0.423 1.747 -0.099 -1.996 -0.039 RESID 199 (S): 2.814 -0.139 -1.136 -2.922 0.911 0.278 RESID 200 (L): -3.192 ----- 0.570 0.680 1.782 -0.500 RESID 201 (G): 1.666 ----- -0.931 -1.199 ----- 0.617 RESID 202 (M): -2.343 0.069 1.248 -1.162 -1.336 0.934 RESID 203 (G): -1.785 ----- 0.168 -0.860 ----- 0.085 RESID 204 (H): -4.584 0.923 -0.056 -1.985 -0.957 -0.091 RESID 205 (S): 1.519 -0.024 -1.057 -2.614 0.195 -1.125 RESID 206 (S): 1.556 -0.922 -0.652 4.770 -0.137 -0.592 RESID 207 (D): 2.984 0.285 -0.556 -1.867 -0.266 0.334 RESID 208 (P): ----- -0.068 1.958 -0.974 -0.595 ----- RESID 209 (N): 4.019 -0.002 1.091 2.119 0.986 0.690 RESID 210 (A): 3.838 -0.198 2.144 1.053 -1.259 1.155 RESID 211 (V): 6.650 0.645 3.229 -0.127 -1.271 2.512 RESID 212 (M): -2.654 ----- 1.940 -0.566 -5.766 0.051 RESID 213 (Y): 6.100 1.341 2.608 0.540 0.963 0.644 RESID 214 (P): ----- -1.073 0.917 1.569 1.196 ----- RESID 215 (T): -3.860 0.219 -1.019 -1.214 0.778 -1.049 RESID 216 (Y): 4.304 -0.113 0.246 -0.893 2.083 0.857 RESID 217 (G): 3.999 ----- -1.009 -0.238 ----- -1.002 RESID 218 (N): -3.803 0.105 -1.354 -1.875 -0.123 -0.008 RESID 219 (G): 0.750 ----- -0.235 -0.122 ----- -0.295 RESID 220 (D): 1.667 ----- ----- ----- ----- -0.004 RESID 221 (P): ----- ----- 0.243 -6.076 -0.958 ----- RESID 222 (Q): -7.180 0.077 -0.564 -1.040 0.632 -0.703 RESID 223 (N): 3.097 0.133 -1.285 -0.498 -0.655 -0.350 RESID 224 (F): 0.904 0.090 -0.253 0.532 0.432 -0.791 RESID 225 (K): -2.121 0.508 -0.042 0.115 0.437 -0.136 RESID 226 (L): -1.982 0.099 0.576 0.566 -1.254 -0.064 RESID 227 (S): 5.353 0.061 0.440 -0.188 1.491 1.349 RESID 228 (Q): 4.761 0.716 ----- ----- ----- -0.721 RESID 229 (D): 6.169 0.090 1.336 0.993 2.651 -0.401 RESID 230 (D): -0.393 -0.047 -0.680 1.203 2.370 -0.812 RESID 231 (I): 0.426 -0.098 -0.118 0.490 0.403 0.350 RESID 232 (K): -1.480 0.010 1.445 0.307 0.545 0.289 RESID 233 (G): -1.226 ----- 0.214 0.920 ----- 0.463 RESID 234 (I): 3.405 ----- 0.883 -1.797 -0.580 1.086 RESID 235 (Q): 3.361 0.276 1.683 -1.601 -1.305 -0.383 RESID 236 (K): 5.525 -0.121 0.451 0.798 0.071 0.280 RESID 237 (L): -2.224 -0.399 0.128 0.930 0.775 -0.477 RESID 238 (Y): -5.404 0.152 -0.807 -0.677 1.262 -1.211 RESID 239 (G): 4.841 ----- -1.391 -1.556 ----- 0.394 RESID 240 (K): -8.124 0.049 1.670 -0.584 -0.094 -0.507 RESID 241 (R): 3.693 -0.639 1.209 2.243 -1.233 -0.621 RESID 246 (K): ----- 0.006 -0.654 0.051 -0.091 ----- DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 217 Average Difference: -0.673 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 249 Average Difference: -0.007 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.201 ppm Count: 230 Average Difference: 0.110 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 235 Average Difference: -0.017 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 211 Average Difference: 0.027 +/- 1.331 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 218 Average Difference: -0.051 +/- 0.686 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.483 -0.176 RESID 2 (Q): C 176.492 176.492 175.834 0.658 RESID 2 (Q): CA 56.749 56.749 55.668 1.081 RESID 2 (Q): CB 28.654 28.654 28.383 0.271 RESID 3 (E): N 121.668 121.668 121.753 -0.085 RESID 3 (E): HA 3.789 3.789 4.353 -0.564 RESID 3 (E): C 176.278 176.278 177.514 -1.236 RESID 3 (E): CA 57.059 57.059 57.301 -0.242 RESID 3 (E): CB 29.691 29.691 30.200 -0.508 RESID 3 (E): H 8.331 8.331 8.406 -0.075 RESID 4 (A): N 124.493 124.493 122.502 1.991 RESID 4 (A): HA 4.510 4.510 4.172 0.338 RESID 4 (A): C 178.428 178.428 179.911 -1.483 RESID 4 (A): CA 54.677 54.677 54.901 -0.225 RESID 4 (A): CB 18.709 18.709 18.110 0.599 RESID 4 (A): H 8.131 8.131 8.534 -0.403 RESID 5 (G): N 108.204 108.204 108.418 -0.214 RESID 5 (G): C 174.858 174.858 175.511 -0.653 RESID 5 (G): CA 47.661 47.661 46.371 1.290 RESID 5 (G): H 8.279 8.279 8.550 -0.271 RESID 6 (G): N 108.820 108.820 108.021 0.799 RESID 6 (G): C 174.189 174.189 173.622 0.567 RESID 6 (G): CA 44.413 44.413 44.142 0.272 RESID 6 (G): H 8.246 8.246 7.713 0.533 RESID 7 (M): N 119.938 119.938 119.674 0.264 RESID 7 (M): HA 4.659 4.659 4.437 0.222 RESID 7 (M): C 176.191 176.191 175.603 0.588 RESID 7 (M): CA 54.799 54.799 55.698 -0.899 RESID 7 (M): CB 33.046 33.046 33.567 -0.521 RESID 7 (M): H 8.005 8.005 7.502 0.503 RESID 8 (S): N 118.919 118.919 117.175 1.744 RESID 8 (S): HA 4.239 4.239 4.711 -0.472 RESID 8 (S): C 174.949 174.949 175.394 -0.445 RESID 8 (S): CA 58.160 58.160 57.499 0.661 RESID 8 (S): CB 65.440 65.440 64.226 1.214 RESID 8 (S): H 8.731 8.731 8.236 0.495 RESID 9 (E): N 122.442 122.442 121.442 1.000 RESID 9 (E): HA 4.321 4.321 4.155 0.166 RESID 9 (E): C 178.604 178.604 179.057 -0.453 RESID 9 (E): CA 59.467 59.467 59.776 -0.309 RESID 9 (E): CB 29.176 29.176 29.324 -0.148 RESID 9 (E): H 8.901 8.901 9.000 -0.099 RESID 10 (L): N 120.568 120.568 119.382 1.186 RESID 10 (L): C 179.307 179.307 179.262 0.045 RESID 10 (L): CA 57.480 57.480 58.236 -0.756 RESID 10 (L): CB 41.575 41.575 41.956 -0.381 RESID 10 (L): H 8.020 8.020 8.167 -0.147 RESID 11 (Q): N 119.930 119.930 118.273 1.657 RESID 11 (Q): HA 4.134 4.134 4.311 -0.177 RESID 11 (Q): C 178.330 178.330 178.638 -0.308 RESID 11 (Q): CA 58.818 58.818 58.423 0.395 RESID 11 (Q): CB 27.864 27.864 28.468 -0.604 RESID 11 (Q): H 7.811 7.811 7.670 0.141 RESID 12 (W): N 121.031 121.031 121.104 -0.073 RESID 12 (W): HA 4.414 4.414 4.402 0.012 RESID 12 (W): C 178.874 178.874 178.058 0.816 RESID 12 (W): CA 60.507 60.507 60.499 0.008 RESID 12 (W): CB 29.387 29.387 29.742 -0.355 RESID 12 (W): H 8.205 8.205 7.930 0.275 RESID 13 (E): N 121.877 121.877 119.066 2.811 RESID 13 (E): C 179.425 179.425 178.897 0.528 RESID 13 (E): CA 60.037 60.037 59.670 0.367 RESID 13 (E): CB 28.922 28.922 29.388 -0.466 RESID 13 (E): H 8.434 8.434 8.290 0.144 RESID 14 (Q): N 120.449 120.449 118.288 2.161 RESID 14 (Q): HA 4.238 4.238 4.037 0.201 RESID 14 (Q): C 179.210 179.210 177.990 1.220 RESID 14 (Q): CA 58.882 58.882 58.521 0.361 RESID 14 (Q): CB 27.750 27.750 28.536 -0.786 RESID 14 (Q): H 8.124 8.124 7.685 0.439 RESID 15 (A): N 123.114 123.114 120.474 2.640 RESID 15 (A): HA 4.390 4.390 4.017 0.373 RESID 15 (A): C 179.352 179.352 179.213 0.139 RESID 15 (A): CA 54.965 54.965 55.115 -0.151 RESID 15 (A): CB 18.663 18.663 17.763 0.900 RESID 15 (A): H 8.344 8.344 7.567 0.777 RESID 16 (Q): N 117.718 117.718 117.732 -0.014 RESID 16 (Q): HA 3.782 3.782 4.010 -0.228 RESID 16 (Q): C 177.719 177.719 178.052 -0.333 RESID 16 (Q): CA 60.281 60.281 58.813 1.468 RESID 16 (Q): CB 28.536 28.536 28.646 -0.110 RESID 16 (Q): H 8.500 8.500 7.546 0.954 RESID 17 (D): N 120.040 120.040 120.283 -0.243 RESID 17 (D): HA 4.536 4.536 4.326 0.210 RESID 17 (D): C 177.630 177.630 178.776 -1.146 RESID 17 (D): CA 57.805 57.805 57.171 0.634 RESID 17 (D): CB 41.864 41.864 40.399 1.465 RESID 17 (D): H 7.871 7.871 7.581 0.290 RESID 18 (Y): N 122.465 122.465 119.986 2.479 RESID 18 (Y): HA 4.190 4.190 4.297 -0.107 RESID 18 (Y): C 178.439 178.439 178.073 0.366 RESID 18 (Y): CA 61.846 61.846 60.473 1.373 RESID 18 (Y): CB 39.940 39.940 38.185 1.755 RESID 18 (Y): H 8.244 8.244 8.220 0.024 RESID 19 (L): N 117.635 117.635 119.060 -1.425 RESID 19 (L): HA 4.132 4.132 3.973 0.159 RESID 19 (L): C 180.940 180.940 178.740 2.200 RESID 19 (L): CA 57.505 57.505 57.088 0.417 RESID 19 (L): CB 40.598 40.598 41.865 -1.267 RESID 19 (L): H 8.713 8.713 7.643 1.070 RESID 20 (K): N 124.594 124.594 117.044 7.550 RESID 20 (K): HA 4.084 4.084 4.264 -0.180 RESID 20 (K): C 178.387 178.387 178.205 0.182 RESID 20 (K): CA 59.805 59.805 58.759 1.046 RESID 20 (K): CB 32.456 32.456 32.248 0.208 RESID 20 (K): H 8.815 8.815 7.665 1.150 RESID 21 (R): N 117.535 117.535 118.766 -1.231 RESID 21 (R): HA 3.719 3.719 4.116 -0.397 RESID 21 (R): C 178.498 178.498 177.513 0.985 RESID 21 (R): CA 59.244 59.244 58.668 0.576 RESID 21 (R): CB 29.441 29.441 29.303 0.138 RESID 21 (R): H 7.810 7.810 7.722 0.088 RESID 22 (F): N 112.113 112.113 116.314 -4.201 RESID 22 (F): HA 4.911 4.911 4.176 0.735 RESID 22 (F): C 174.875 174.875 175.653 -0.778 RESID 22 (F): CA 57.475 57.475 60.681 -3.206 RESID 22 (F): CB 39.169 39.169 38.578 0.591 RESID 22 (F): H 8.010 8.010 7.904 0.106 RESID 23 (Y): N 116.187 116.187 116.111 0.076 RESID 23 (Y): C 173.455 173.455 176.065 -2.610 RESID 23 (Y): CA 58.427 58.427 60.319 -1.893 RESID 23 (Y): CB 39.529 39.529 40.761 -1.232 RESID 23 (Y): H 7.680 7.680 7.760 -0.080 RESID 24 (L): N 115.570 115.570 114.309 1.261 RESID 24 (L): HA 4.150 4.150 4.759 -0.609 RESID 24 (L): C 176.661 176.661 175.003 1.658 RESID 24 (L): CA 56.152 56.152 55.489 0.663 RESID 24 (L): CB 36.863 36.863 45.098 -8.235 RESID 24 (L): H 7.238 7.238 8.056 -0.818 RESID 25 (Y): N 119.901 119.901 119.422 0.479 RESID 25 (Y): HA 4.359 4.359 4.727 -0.368 RESID 25 (Y): C 173.784 173.784 173.617 0.167 RESID 25 (Y): CA 58.247 58.247 57.319 0.928 RESID 25 (Y): CB 39.079 39.079 39.624 -0.545 RESID 25 (Y): H 7.845 7.845 8.121 -0.276 RESID 26 (D): N 129.338 129.338 126.614 2.724 RESID 26 (D): HA 4.451 4.451 4.995 -0.544 RESID 26 (D): C 175.282 175.282 176.236 -0.954 RESID 26 (D): CA 52.433 52.433 53.738 -1.305 RESID 26 (D): CB 41.249 41.249 40.907 0.342 RESID 26 (D): H 8.108 8.108 8.563 -0.455 RESID 27 (S): C 175.204 175.204 176.140 -0.936 RESID 27 (S): CA 59.424 59.424 60.181 -0.757 RESID 27 (S): CB 63.535 63.535 63.814 -0.279 RESID 28 (E): N 122.058 122.058 121.204 0.854 RESID 28 (E): HA 4.325 4.325 4.118 0.207 RESID 28 (E): C 177.073 177.073 177.325 -0.252 RESID 28 (E): CA 57.212 57.212 58.265 -1.053 RESID 28 (E): CB 29.570 29.570 28.853 0.717 RESID 28 (E): H 8.255 8.255 8.891 -0.636 RESID 29 (T): N 114.161 114.161 111.969 2.192 RESID 29 (T): HA 4.260 4.260 4.212 0.048 RESID 29 (T): C 174.591 174.591 174.934 -0.343 RESID 29 (T): CA 61.976 61.976 63.508 -1.532 RESID 29 (T): CB 69.385 69.385 69.174 0.211 RESID 29 (T): H 7.498 7.498 7.366 0.132 RESID 30 (K): HA 4.218 4.218 4.054 0.164 RESID 30 (K): H 8.218 8.218 7.770 0.448 RESID 31 (N): HA 4.424 4.424 4.707 -0.283 RESID 31 (N): CB 39.133 39.133 40.120 -0.987 RESID 32 (A): N 126.484 126.484 123.508 2.976 RESID 32 (A): HA 4.296 4.296 4.238 0.058 RESID 32 (A): C 178.012 178.012 178.182 -0.170 RESID 32 (A): CA 53.760 53.760 54.771 -1.011 RESID 32 (A): CB 18.770 18.770 19.023 -0.253 RESID 32 (A): H 8.411 8.411 8.707 -0.296 RESID 33 (N): N 116.885 116.885 115.204 1.681 RESID 33 (N): HA 4.698 4.698 4.583 0.115 RESID 33 (N): C 176.240 176.240 177.482 -1.242 RESID 33 (N): CA 54.187 54.187 55.070 -0.883 RESID 33 (N): CB 38.585 38.585 38.972 -0.387 RESID 33 (N): H 8.309 8.309 8.214 0.095 RESID 34 (S): N 116.836 116.836 116.375 0.461 RESID 34 (S): HA 4.544 4.544 4.220 0.325 RESID 34 (S): C 175.253 175.253 176.131 -0.878 RESID 34 (S): CA 59.583 59.583 60.487 -0.904 RESID 34 (S): CB 63.919 63.919 63.010 0.909 RESID 34 (S): H 8.115 8.115 7.968 0.147 RESID 35 (L): N 125.355 125.355 123.121 2.234 RESID 35 (L): HA 3.576 3.576 4.107 -0.531 RESID 35 (L): C 177.973 177.973 177.710 0.263 RESID 35 (L): CA 58.497 58.497 58.018 0.479 RESID 35 (L): CB 40.692 40.692 41.631 -0.939 RESID 35 (L): H 8.312 8.312 7.631 0.681 RESID 36 (E): N 119.201 119.201 118.757 0.444 RESID 36 (E): HA 3.914 3.914 3.894 0.020 RESID 36 (E): C 178.141 178.141 178.841 -0.700 RESID 36 (E): CA 59.659 59.659 59.639 0.020 RESID 36 (E): CB 29.313 29.313 28.936 0.377 RESID 36 (E): H 8.225 8.225 7.886 0.339 RESID 37 (A): N 120.746 120.746 121.740 -0.994 RESID 37 (A): HA 4.079 4.079 4.104 -0.025 RESID 37 (A): C 181.485 181.485 179.664 1.821 RESID 37 (A): CA 55.459 55.459 54.747 0.712 RESID 37 (A): CB 18.167 18.167 18.355 -0.188 RESID 37 (A): H 7.917 7.917 7.780 0.137 RESID 38 (K): N 119.326 119.326 119.657 -0.331 RESID 38 (K): HA 4.331 4.331 4.043 0.288 RESID 38 (K): C 177.946 177.946 179.078 -1.132 RESID 38 (K): CA 57.704 57.704 59.017 -1.313 RESID 38 (K): CB 31.800 31.800 32.300 -0.500 RESID 38 (K): H 8.216 8.216 7.957 0.259 RESID 39 (L): N 122.736 122.736 118.858 3.878 RESID 39 (L): HA 3.941 3.941 3.929 0.012 RESID 39 (L): C 178.819 178.819 178.674 0.145 RESID 39 (L): CA 58.081 58.081 57.868 0.213 RESID 39 (L): CB 40.628 40.628 41.353 -0.725 RESID 39 (L): H 8.666 8.666 8.517 0.149 RESID 40 (K): N 118.411 118.411 119.990 -1.579 RESID 40 (K): HA 4.638 4.638 3.897 0.741 RESID 40 (K): C 179.329 179.329 178.602 0.727 RESID 40 (K): CA 60.133 60.133 59.947 0.186 RESID 40 (K): CB 31.785 31.785 32.403 -0.618 RESID 40 (K): H 8.227 8.227 7.985 0.242 RESID 41 (E): N 121.329 121.329 117.820 3.509 RESID 41 (E): HA 4.093 4.093 4.093 -0.000 RESID 41 (E): C 178.989 178.989 178.991 -0.002 RESID 41 (E): CA 59.760 59.760 59.277 0.483 RESID 41 (E): CB 29.836 29.836 28.812 1.024 RESID 41 (E): H 7.718 7.718 7.814 -0.096 RESID 42 (M): N 123.817 123.817 117.910 5.907 RESID 42 (M): HA 4.107 4.107 4.199 -0.092 RESID 42 (M): C 177.719 177.719 177.273 0.446 RESID 42 (M): CA 59.912 59.912 58.538 1.374 RESID 42 (M): CB 30.506 30.506 32.108 -1.602 RESID 42 (M): H 7.657 7.657 7.326 0.331 RESID 43 (Q): N 119.998 119.998 118.389 1.609 RESID 43 (Q): HA 3.805 3.805 3.971 -0.166 RESID 43 (Q): C 177.604 177.604 178.796 -1.192 RESID 43 (Q): CA 59.965 59.965 58.726 1.239 RESID 43 (Q): CB 26.555 26.555 27.766 -1.211 RESID 43 (Q): H 8.910 8.910 7.656 1.254 RESID 44 (K): N 119.165 119.165 119.521 -0.356 RESID 44 (K): HA 4.055 4.055 4.243 -0.188 RESID 44 (K): C 179.991 179.991 179.230 0.761 RESID 44 (K): CA 59.561 59.561 57.979 1.582 RESID 44 (K): CB 32.298 32.298 31.832 0.466 RESID 44 (K): H 8.507 8.507 7.561 0.946 RESID 45 (F): N 123.602 123.602 120.347 3.255 RESID 45 (F): HA 3.901 3.901 4.345 -0.444 RESID 45 (F): C 177.606 177.606 176.659 0.947 RESID 45 (F): CA 63.034 63.034 60.529 2.505 RESID 45 (F): CB 39.866 39.866 39.445 0.421 RESID 45 (F): H 8.445 8.445 7.741 0.704 RESID 46 (F): N 112.715 112.715 115.803 -3.088 RESID 46 (F): HA 4.597 4.597 4.465 0.132 RESID 46 (F): C 175.285 175.285 176.704 -1.419 RESID 46 (F): CA 60.675 60.675 59.339 1.336 RESID 46 (F): CB 39.459 39.459 40.076 -0.617 RESID 46 (F): H 8.272 8.272 8.523 -0.251 RESID 47 (G): N 110.438 110.438 106.871 3.567 RESID 47 (G): C 174.935 174.935 174.566 0.369 RESID 47 (G): CA 47.011 47.011 45.161 1.850 RESID 47 (G): H 7.926 7.926 8.392 -0.466 RESID 48 (L): N 121.830 121.830 119.356 2.474 RESID 48 (L): HA 4.924 4.924 4.718 0.206 RESID 48 (L): C 174.009 174.009 176.189 -2.180 RESID 48 (L): CA 51.835 51.835 53.588 -1.753 RESID 48 (L): CB 41.463 41.463 41.092 0.371 RESID 48 (L): H 8.762 8.762 7.581 1.181 RESID 49 (P): HA 4.238 4.238 4.415 -0.177 RESID 49 (P): C 176.874 176.874 176.750 0.124 RESID 49 (P): CA 63.518 63.518 63.686 -0.168 RESID 49 (P): CB 31.079 31.079 31.843 -0.764 RESID 50 (I): N 126.859 126.859 117.825 9.034 RESID 50 (I): HA 4.101 4.101 4.054 0.047 RESID 50 (I): C 176.540 176.540 175.920 0.620 RESID 50 (I): CA 60.956 60.956 61.898 -0.942 RESID 50 (I): CB 36.393 36.393 37.202 -0.809 RESID 50 (I): H 8.548 8.548 7.828 0.720 RESID 51 (T): N 116.443 116.443 116.472 -0.029 RESID 51 (T): HA 4.584 4.584 4.472 0.112 RESID 51 (T): C 176.672 176.672 175.374 1.298 RESID 51 (T): CA 60.979 60.979 60.715 0.264 RESID 51 (T): CB 71.505 71.505 70.583 0.922 RESID 51 (T): H 8.001 8.001 7.744 0.257 RESID 52 (G): N 112.719 112.719 110.026 2.693 RESID 52 (G): C 170.609 170.609 174.433 -3.824 RESID 52 (G): CA 46.746 46.746 45.757 0.989 RESID 52 (G): H 9.499 9.499 8.529 0.970 RESID 53 (M): N 116.621 116.621 118.993 -2.372 RESID 53 (M): HA 4.023 4.023 4.581 -0.558 RESID 53 (M): C 174.695 174.695 174.700 -0.005 RESID 53 (M): CA 53.460 53.460 54.988 -1.528 RESID 53 (M): CB 35.408 35.408 34.456 0.952 RESID 53 (M): H 7.993 7.993 7.533 0.460 RESID 54 (L): N 122.679 122.679 122.279 0.400 RESID 54 (L): HA 3.751 3.751 4.388 -0.637 RESID 54 (L): C 174.784 174.784 174.365 0.419 RESID 54 (L): CA 55.301 55.301 56.153 -0.852 RESID 54 (L): CB 42.010 42.010 42.861 -0.851 RESID 54 (L): H 7.940 7.940 8.334 -0.394 RESID 55 (N): N 115.797 115.797 119.909 -4.112 RESID 55 (N): HA 4.749 4.749 4.746 0.003 RESID 55 (N): C 175.459 175.459 174.738 0.721 RESID 55 (N): CA 51.843 51.843 53.684 -1.841 RESID 55 (N): CB 40.357 40.357 38.899 1.458 RESID 55 (N): H 6.543 6.543 8.482 -1.939 RESID 56 (S): N 121.507 121.507 114.725 6.782 RESID 56 (S): HA 4.638 4.638 4.422 0.216 RESID 56 (S): C 175.727 175.727 176.021 -0.294 RESID 56 (S): CA 57.932 57.932 59.942 -2.010 RESID 56 (S): CB 63.786 63.786 63.700 0.086 RESID 56 (S): H 8.213 8.213 8.162 0.051 RESID 57 (R): N 122.951 122.951 121.481 1.470 RESID 57 (R): HA 4.201 4.201 4.556 -0.355 RESID 57 (R): C 178.560 178.560 178.651 -0.091 RESID 57 (R): CA 58.432 58.432 58.607 -0.175 RESID 57 (R): CB 29.105 29.105 29.622 -0.517 RESID 57 (R): H 7.895 7.895 8.494 -0.599 RESID 58 (V): N 118.778 118.778 120.341 -1.563 RESID 58 (V): HA 3.331 3.331 3.541 -0.210 RESID 58 (V): C 177.370 177.370 177.693 -0.323 RESID 58 (V): CA 66.382 66.382 67.142 -0.760 RESID 58 (V): CB 32.209 32.209 31.523 0.686 RESID 58 (V): H 7.583 7.583 7.902 -0.319 RESID 59 (I): N 119.159 119.159 118.350 0.809 RESID 59 (I): HA 3.413 3.413 3.641 -0.228 RESID 59 (I): C 177.067 177.067 177.480 -0.413 RESID 59 (I): CA 63.633 63.633 62.723 0.910 RESID 59 (I): CB 36.696 36.696 36.752 -0.056 RESID 59 (I): H 7.323 7.323 8.035 -0.712 RESID 60 (E): N 119.367 119.367 120.524 -1.157 RESID 60 (E): HA 3.738 3.738 3.943 -0.205 RESID 60 (E): C 179.978 179.978 179.282 0.696 RESID 60 (E): CA 59.258 59.258 59.989 -0.731 RESID 60 (E): CB 29.388 29.388 29.622 -0.234 RESID 60 (E): H 7.879 7.879 7.470 0.409 RESID 61 (I): N 118.816 118.816 118.540 0.276 RESID 61 (I): HA 3.439 3.439 3.764 -0.325 RESID 61 (I): C 179.033 179.033 177.241 1.792 RESID 61 (I): CA 64.838 64.838 64.647 0.190 RESID 61 (I): CB 36.899 36.899 38.076 -1.177 RESID 61 (I): H 7.246 7.246 7.929 -0.683 RESID 62 (M): N 119.986 119.986 115.536 4.450 RESID 62 (M): HA 3.444 3.444 4.015 -0.571 RESID 62 (M): C 176.185 176.185 177.900 -1.715 RESID 62 (M): CA 59.014 59.014 57.947 1.067 RESID 62 (M): CB 31.250 31.250 32.470 -1.220 RESID 62 (M): H 7.835 7.835 7.264 0.571 RESID 63 (Q): N 116.163 116.163 115.922 0.241 RESID 63 (Q): HA 4.278 4.278 3.749 0.529 RESID 63 (Q): C 176.727 176.727 176.241 0.486 RESID 63 (Q): CA 56.138 56.138 56.361 -0.223 RESID 63 (Q): CB 29.066 29.066 29.292 -0.226 RESID 63 (Q): H 7.454 7.454 7.563 -0.109 RESID 64 (K): N 121.430 121.430 121.718 -0.288 RESID 64 (K): HA 4.543 4.543 4.446 0.097 RESID 64 (K): C 174.724 174.724 174.784 -0.060 RESID 64 (K): CA 55.517 55.517 53.791 1.726 RESID 64 (K): CB 31.597 31.597 33.040 -1.443 RESID 64 (K): H 7.483 7.483 7.615 -0.132 RESID 65 (P): HA 2.436 2.436 4.343 -1.907 RESID 65 (P): C 176.158 176.158 175.626 0.532 RESID 65 (P): CA 62.888 62.888 63.344 -0.456 RESID 65 (P): CB 31.833 31.833 32.484 -0.651 RESID 66 (R): N 112.697 112.697 119.177 -6.480 RESID 66 (R): HA 4.408 4.408 4.669 -0.261 RESID 66 (R): C 174.478 174.478 174.882 -0.404 RESID 66 (R): CA 54.636 54.636 56.055 -1.419 RESID 66 (R): CB 34.673 34.673 30.823 3.850 RESID 66 (R): H 8.146 8.146 8.602 -0.456 RESID 67 (C): N 121.740 121.740 116.645 5.095 RESID 67 (C): HA 4.440 4.440 4.747 -0.307 RESID 67 (C): C 175.659 175.659 174.267 1.392 RESID 67 (C): CA 59.195 59.195 56.680 2.515 RESID 67 (C): CB 30.206 30.206 31.317 -1.111 RESID 67 (C): H 7.757 7.757 7.484 0.273 RESID 68 (G): N 116.217 116.217 110.228 5.989 RESID 68 (G): C 172.210 172.210 173.768 -1.558 RESID 68 (G): CA 46.559 46.559 44.764 1.795 RESID 68 (G): H 9.704 9.704 9.057 0.647 RESID 69 (V): N 126.372 126.372 119.450 6.922 RESID 69 (V): HA 3.831 3.831 4.398 -0.567 RESID 69 (V): C 173.538 173.538 174.262 -0.724 RESID 69 (V): CA 61.368 61.368 58.386 2.982 RESID 69 (V): CB 32.523 32.523 32.413 0.110 RESID 69 (V): H 9.113 9.113 7.343 1.770 RESID 70 (P): HA 4.950 4.950 4.370 0.580 RESID 70 (P): C 175.019 175.019 176.319 -1.300 RESID 70 (P): CA 63.348 63.348 62.629 0.719 RESID 70 (P): CB 32.358 32.358 32.643 -0.285 RESID 71 (D): N 118.986 118.986 119.491 -0.505 RESID 71 (D): HA 4.433 4.433 4.826 -0.393 RESID 71 (D): C 175.166 175.166 175.515 -0.349 RESID 71 (D): CA 55.368 55.368 53.270 2.098 RESID 71 (D): CB 39.864 39.864 41.699 -1.835 RESID 71 (D): H 8.054 8.054 8.070 -0.016 RESID 72 (V): N 112.953 112.953 117.236 -4.283 RESID 72 (V): HA 4.296 4.296 4.475 -0.179 RESID 72 (V): C 174.330 174.330 174.364 -0.034 RESID 72 (V): CA 59.645 59.645 59.967 -0.322 RESID 72 (V): CB 33.872 33.872 34.354 -0.482 RESID 72 (V): H 6.430 6.430 7.472 -1.042 RESID 73 (A): N 125.869 125.869 128.725 -2.856 RESID 73 (A): HA 4.305 4.305 4.631 -0.326 RESID 73 (A): C 177.382 177.382 176.289 1.093 RESID 73 (A): CA 52.049 52.049 51.393 0.656 RESID 73 (A): CB 19.951 19.951 20.954 -1.003 RESID 73 (A): H 8.177 8.177 7.897 0.280 RESID 74 (E): N 120.724 120.724 119.891 0.833 RESID 74 (E): HA 4.103 4.103 4.656 -0.553 RESID 74 (E): C 176.246 176.246 174.378 1.868 RESID 74 (E): CA 56.792 56.792 56.643 0.149 RESID 74 (E): CB 29.785 29.785 31.386 -1.601 RESID 74 (E): H 8.381 8.381 8.816 -0.435 RESID 75 (Y): N 121.473 121.473 121.223 0.250 RESID 75 (Y): HA 4.445 4.445 4.513 -0.068 RESID 75 (Y): C 175.633 175.633 174.246 1.387 RESID 75 (Y): CA 58.327 58.327 57.500 0.827 RESID 75 (Y): CB 38.413 38.413 39.916 -1.503 RESID 75 (Y): H 8.065 8.065 8.236 -0.171 RESID 76 (S): N 117.860 117.860 121.612 -3.752 RESID 76 (S): HA 3.886 3.886 4.419 -0.533 RESID 76 (S): C 173.859 173.859 174.821 -0.962 RESID 76 (S): CA 58.250 58.250 59.235 -0.985 RESID 76 (S): CB 64.117 64.117 63.548 0.569 RESID 76 (S): H 7.748 7.748 8.466 -0.718 RESID 77 (L): N 123.789 123.789 127.172 -3.383 RESID 77 (L): HA 4.146 4.146 3.888 0.258 RESID 77 (L): C 176.451 176.451 176.693 -0.242 RESID 77 (L): CA 55.464 55.464 57.620 -2.156 RESID 77 (L): CB 41.957 41.957 42.334 -0.377 RESID 77 (L): H 7.979 7.979 8.633 -0.654 RESID 78 (F): N 119.275 119.275 112.059 7.216 RESID 78 (F): HA 4.876 4.876 4.459 0.417 RESID 78 (F): C 173.844 173.844 174.150 -0.306 RESID 78 (F): CA 55.372 55.372 57.021 -1.649 RESID 78 (F): CB 39.164 39.164 37.215 1.948 RESID 78 (F): H 7.827 7.827 7.793 0.034 RESID 79 (P): HA 4.356 4.356 4.621 -0.265 RESID 79 (P): C 176.433 176.433 175.401 1.032 RESID 79 (P): CA 63.850 63.850 62.895 0.954 RESID 79 (P): CB 31.692 31.692 32.208 -0.516 RESID 80 (N): N 118.057 118.057 118.521 -0.464 RESID 80 (N): HA 4.647 4.647 4.832 -0.185 RESID 80 (N): C 174.305 174.305 174.728 -0.423 RESID 80 (N): CA 52.860 52.860 52.621 0.239 RESID 80 (N): CB 39.583 39.583 39.534 0.049 RESID 80 (N): H 8.068 8.068 8.418 -0.350 RESID 81 (S): HA 4.565 4.565 4.247 0.318 RESID 81 (S): CA 56.800 56.800 58.467 -1.667 RESID 81 (S): CB 63.128 63.128 62.320 0.808 RESID 82 (P): HA 4.461 4.461 4.340 0.121 RESID 82 (P): C 174.589 174.589 176.375 -1.786 RESID 82 (P): CA 63.646 63.646 64.354 -0.708 RESID 82 (P): CB 31.254 31.254 32.111 -0.857 RESID 83 (K): N 114.578 114.578 117.027 -2.449 RESID 83 (K): HA 4.153 4.153 4.664 -0.511 RESID 83 (K): C 175.308 175.308 175.853 -0.545 RESID 83 (K): CA 54.407 54.407 53.843 0.564 RESID 83 (K): CB 34.418 34.418 34.268 0.150 RESID 83 (K): H 7.356 7.356 7.363 -0.007 RESID 84 (W): N 122.455 122.455 119.541 2.914 RESID 84 (W): HA 4.020 4.020 4.686 -0.666 RESID 84 (W): C 177.636 177.636 178.468 -0.832 RESID 84 (W): CA 57.471 57.471 58.290 -0.819 RESID 84 (W): CB 30.318 30.318 29.939 0.379 RESID 84 (W): H 8.050 8.050 8.384 -0.334 RESID 85 (T): N 113.501 113.501 117.267 -3.766 RESID 85 (T): HA 4.573 4.573 4.505 0.068 RESID 85 (T): C 174.757 174.757 174.975 -0.218 RESID 85 (T): CA 62.130 62.130 61.612 0.518 RESID 85 (T): CB 69.107 69.107 68.998 0.109 RESID 85 (T): H 8.861 8.861 8.753 0.108 RESID 86 (S): N 117.270 117.270 118.276 -1.006 RESID 86 (S): HA 4.741 4.741 4.690 0.051 RESID 86 (S): C 173.457 173.457 174.205 -0.748 RESID 86 (S): CA 56.739 56.739 59.110 -2.371 RESID 86 (S): CB 64.717 64.717 64.459 0.258 RESID 86 (S): H 7.743 7.743 8.308 -0.565 RESID 87 (K): N 120.329 120.329 120.220 0.109 RESID 87 (K): HA 4.229 4.229 4.392 -0.163 RESID 87 (K): CA 57.592 57.592 56.935 0.657 RESID 87 (K): CB 32.123 32.123 32.855 -0.732 RESID 87 (K): H 8.285 8.285 8.419 -0.134 RESID 88 (V): N 117.531 117.531 117.735 -0.204 RESID 88 (V): HA 4.655 4.655 4.656 -0.001 RESID 88 (V): C 174.868 174.868 173.959 0.909 RESID 88 (V): CA 60.095 60.095 60.675 -0.580 RESID 88 (V): CB 33.695 33.695 35.635 -1.940 RESID 88 (V): H 7.428 7.428 7.337 0.091 RESID 89 (V): N 131.452 131.452 128.512 2.940 RESID 89 (V): HA 4.159 4.159 4.134 0.025 RESID 89 (V): C 175.758 175.758 174.410 1.348 RESID 89 (V): CA 60.721 60.721 59.752 0.970 RESID 89 (V): CB 34.173 34.173 33.141 1.032 RESID 89 (V): H 8.603 8.603 9.312 -0.709 RESID 90 (T): N 118.206 118.206 117.525 0.681 RESID 90 (T): HA 5.649 5.649 5.094 0.555 RESID 90 (T): C 174.579 174.579 173.367 1.212 RESID 90 (T): CA 58.959 58.959 59.427 -0.468 RESID 90 (T): CB 72.288 72.288 71.894 0.394 RESID 90 (T): H 9.021 9.021 8.222 0.799 RESID 91 (Y): N 118.117 118.117 116.488 1.629 RESID 91 (Y): HA 5.698 5.698 5.570 0.128 RESID 91 (Y): C 171.233 171.233 172.820 -1.587 RESID 91 (Y): CA 55.432 55.432 55.721 -0.289 RESID 91 (Y): CB 42.260 42.260 41.340 0.920 RESID 91 (Y): H 8.555 8.555 8.171 0.384 RESID 92 (R): N 120.252 120.252 119.666 0.586 RESID 92 (R): HA 4.697 4.697 4.629 0.068 RESID 92 (R): C 173.932 173.932 174.647 -0.715 RESID 92 (R): CA 54.841 54.841 54.763 0.078 RESID 92 (R): CB 34.686 34.686 34.734 -0.048 RESID 92 (R): H 8.520 8.520 8.909 -0.389 RESID 93 (I): N 128.305 128.305 126.549 1.756 RESID 93 (I): HA 4.632 4.632 4.366 0.266 RESID 93 (I): C 175.468 175.468 176.486 -1.018 RESID 93 (I): CA 61.228 61.228 62.277 -1.049 RESID 93 (I): CB 37.225 37.225 38.053 -0.828 RESID 93 (I): H 8.886 8.886 8.890 -0.004 RESID 94 (V): N 126.647 126.647 128.205 -1.558 RESID 94 (V): HA 3.996 3.996 4.045 -0.049 RESID 94 (V): C 175.670 175.670 176.324 -0.654 RESID 94 (V): CA 63.414 63.414 63.956 -0.542 RESID 94 (V): CB 33.019 33.019 32.467 0.553 RESID 94 (V): H 9.517 9.517 8.247 1.270 RESID 95 (S): N 113.398 113.398 112.307 1.091 RESID 95 (S): HA 4.701 4.701 4.653 0.048 RESID 95 (S): C 170.684 170.684 172.664 -1.980 RESID 95 (S): CA 56.945 56.945 57.373 -0.428 RESID 95 (S): CB 65.276 65.276 64.280 0.996 RESID 95 (S): H 7.463 7.463 7.665 -0.202 RESID 96 (Y): N 116.512 116.512 119.795 -3.283 RESID 96 (Y): HA 4.264 4.264 5.010 -0.746 RESID 96 (Y): C 174.856 174.856 174.607 0.249 RESID 96 (Y): CA 58.637 58.637 56.371 2.266 RESID 96 (Y): CB 41.163 41.163 40.138 1.025 RESID 96 (Y): H 8.240 8.240 8.230 0.010 RESID 97 (T): CA 57.798 57.798 61.182 -3.384 RESID 97 (T): CB 67.420 67.420 69.590 -2.170 RESID 98 (R): N 128.156 128.156 124.764 3.392 RESID 98 (R): HA 4.325 4.325 4.194 0.131 RESID 98 (R): C 177.625 177.625 176.500 1.125 RESID 98 (R): CA 57.214 57.214 58.441 -1.227 RESID 98 (R): CB 29.480 29.480 29.989 -0.509 RESID 98 (R): H 8.914 8.914 8.694 0.220 RESID 99 (D): N 120.592 120.592 117.247 3.345 RESID 99 (D): HA 4.381 4.381 4.646 -0.265 RESID 99 (D): C 175.679 175.679 175.174 0.505 RESID 99 (D): CA 56.436 56.436 54.704 1.732 RESID 99 (D): CB 42.370 42.370 41.387 0.983 RESID 99 (D): H 8.708 8.708 8.060 0.648 RESID 100 (L): N 116.829 116.829 118.762 -1.933 RESID 100 (L): HA 4.956 4.956 4.679 0.277 RESID 100 (L): C 173.335 173.335 174.165 -0.830 RESID 100 (L): CA 51.037 51.037 51.958 -0.921 RESID 100 (L): CB 46.267 46.267 45.109 1.158 RESID 100 (L): H 6.916 6.916 7.509 -0.593 RESID 102 (H): HA 4.175 4.175 4.102 0.073 RESID 102 (H): C 177.649 177.649 177.462 0.187 RESID 102 (H): CA 58.673 58.673 59.121 -0.448 RESID 102 (H): CB 28.434 28.434 30.017 -1.583 RESID 103 (I): N 115.170 115.170 118.133 -2.963 RESID 103 (I): HA 4.173 4.173 3.796 0.377 RESID 103 (I): C 177.214 177.214 177.044 0.170 RESID 103 (I): CA 63.165 63.165 64.256 -1.091 RESID 103 (I): CB 37.765 37.765 37.944 -0.179 RESID 103 (I): H 8.234 8.234 8.141 0.093 RESID 104 (T): N 119.374 119.374 117.436 1.938 RESID 104 (T): HA 4.045 4.045 3.967 0.078 RESID 104 (T): C 175.612 175.612 176.179 -0.567 RESID 104 (T): CA 66.568 66.568 66.860 -0.292 RESID 104 (T): CB 68.077 68.077 68.783 -0.706 RESID 104 (T): H 6.947 6.947 7.506 -0.559 RESID 105 (V): N 123.263 123.263 120.578 2.685 RESID 105 (V): HA 3.438 3.438 3.119 0.319 RESID 105 (V): C 177.322 177.322 177.078 0.244 RESID 105 (V): CA 67.947 67.947 65.510 2.437 RESID 105 (V): CB 31.269 31.269 30.730 0.539 RESID 105 (V): H 7.407 7.407 8.121 -0.714 RESID 106 (D): N 119.972 119.972 119.973 -0.001 RESID 106 (D): HA 4.322 4.322 4.382 -0.060 RESID 106 (D): C 179.747 179.747 178.190 1.557 RESID 106 (D): CA 58.235 58.235 57.638 0.597 RESID 106 (D): CB 40.362 40.362 41.054 -0.692 RESID 106 (D): H 8.627 8.627 8.016 0.611 RESID 107 (R): N 121.033 121.033 118.576 2.457 RESID 107 (R): HA 4.178 4.178 4.105 0.073 RESID 107 (R): C 179.485 179.485 178.616 0.869 RESID 107 (R): CA 59.580 59.580 58.949 0.631 RESID 107 (R): CB 30.208 30.208 29.727 0.481 RESID 107 (R): H 8.356 8.356 7.946 0.410 RESID 108 (L): N 121.463 121.463 120.977 0.486 RESID 108 (L): HA 4.305 4.305 4.175 0.130 RESID 108 (L): C 178.852 178.852 178.809 0.043 RESID 108 (L): CA 57.882 57.882 57.658 0.224 RESID 108 (L): CB 41.315 41.315 41.319 -0.004 RESID 108 (L): H 8.790 8.790 7.861 0.929 RESID 109 (V): N 120.233 120.233 117.344 2.889 RESID 109 (V): HA 3.400 3.400 3.696 -0.296 RESID 109 (V): C 177.019 177.019 177.741 -0.722 RESID 109 (V): CA 68.046 68.046 66.390 1.656 RESID 109 (V): CB 31.189 31.189 30.555 0.634 RESID 109 (V): H 8.787 8.787 7.732 1.055 RESID 110 (S): N 112.862 112.862 116.040 -3.178 RESID 110 (S): HA 4.300 4.300 3.980 0.320 RESID 110 (S): C 176.770 176.770 176.696 0.074 RESID 110 (S): CA 61.744 61.744 61.453 0.291 RESID 110 (S): CB 62.742 62.742 62.621 0.121 RESID 110 (S): H 7.605 7.605 7.757 -0.152 RESID 111 (K): N 122.319 122.319 121.957 0.362 RESID 111 (K): HA 4.061 4.061 4.012 0.049 RESID 111 (K): C 178.309 178.309 178.330 -0.021 RESID 111 (K): CA 59.814 59.814 59.215 0.599 RESID 111 (K): CB 32.509 32.509 32.516 -0.007 RESID 111 (K): H 8.156 8.156 7.864 0.292 RESID 112 (A): N 124.147 124.147 120.992 3.155 RESID 112 (A): HA 4.099 4.099 4.259 -0.160 RESID 112 (A): C 179.445 179.445 178.890 0.555 RESID 112 (A): CA 55.226 55.226 54.060 1.166 RESID 112 (A): CB 19.974 19.974 19.265 0.709 RESID 112 (A): H 8.278 8.278 7.466 0.812 RESID 113 (L): N 116.195 116.195 120.408 -4.213 RESID 113 (L): HA 3.751 3.751 4.124 -0.373 RESID 113 (L): C 179.537 179.537 178.131 1.406 RESID 113 (L): CA 57.744 57.744 58.142 -0.398 RESID 113 (L): CB 40.555 40.555 41.961 -1.406 RESID 113 (L): H 8.021 8.021 8.543 -0.522 RESID 114 (N): N 116.570 116.570 117.265 -0.695 RESID 114 (N): HA 4.546 4.546 4.470 0.076 RESID 114 (N): C 177.136 177.136 177.026 0.110 RESID 114 (N): CA 55.764 55.764 56.351 -0.587 RESID 114 (N): CB 38.623 38.623 38.514 0.109 RESID 114 (N): H 8.212 8.212 8.410 -0.198 RESID 115 (M): N 122.055 122.055 119.104 2.951 RESID 115 (M): HA 4.010 4.010 3.928 0.083 RESID 115 (M): C 177.681 177.681 177.553 0.128 RESID 115 (M): CA 59.445 59.445 59.023 0.422 RESID 115 (M): CB 31.616 31.616 32.233 -0.616 RESID 115 (M): H 7.937 7.937 7.720 0.217 RESID 116 (W): N 117.115 117.115 117.735 -0.620 RESID 116 (W): HA 4.518 4.518 4.384 0.134 RESID 116 (W): C 179.054 179.054 179.259 -0.205 RESID 116 (W): CA 59.511 59.511 58.865 0.646 RESID 116 (W): CB 30.873 30.873 29.808 1.065 RESID 116 (W): H 6.783 6.783 7.363 -0.580 RESID 117 (G): N 104.511 104.511 107.483 -2.972 RESID 117 (G): C 175.035 175.035 175.995 -0.960 RESID 117 (G): CA 46.997 46.997 46.603 0.394 RESID 117 (G): H 9.302 9.302 8.136 1.166 RESID 118 (K): N 118.580 118.580 119.731 -1.151 RESID 118 (K): HA 4.207 4.207 4.052 0.155 RESID 118 (K): C 177.235 177.235 177.468 -0.233 RESID 118 (K): CA 57.891 57.891 56.853 1.038 RESID 118 (K): CB 31.905 31.905 31.591 0.314 RESID 118 (K): H 7.940 7.940 8.076 -0.136 RESID 119 (E): N 113.749 113.749 116.884 -3.135 RESID 119 (E): HA 4.838 4.838 4.405 0.433 RESID 119 (E): C 178.024 178.024 175.754 2.270 RESID 119 (E): CA 55.275 55.275 56.099 -0.824 RESID 119 (E): CB 30.686 30.686 29.986 0.700 RESID 119 (E): H 7.763 7.763 7.528 0.235 RESID 120 (I): N 111.144 111.144 113.456 -2.312 RESID 120 (I): HA 5.371 5.371 4.637 0.734 RESID 120 (I): C 174.033 174.033 173.360 0.673 RESID 120 (I): CA 58.454 58.454 57.507 0.947 RESID 120 (I): CB 41.929 41.929 39.510 2.419 RESID 120 (I): H 7.518 7.518 7.548 -0.030 RESID 121 (P): HA 4.662 4.662 4.327 0.335 RESID 121 (P): C 174.784 174.784 176.848 -2.064 RESID 121 (P): CA 62.015 62.015 63.424 -1.409 RESID 121 (P): CB 29.385 29.385 31.581 -2.196 RESID 122 (L): N 121.531 121.531 118.481 3.050 RESID 122 (L): HA 4.339 4.339 4.314 0.025 RESID 122 (L): C 173.977 173.977 176.425 -2.448 RESID 122 (L): CA 54.558 54.558 55.321 -0.763 RESID 122 (L): CB 45.399 45.399 42.671 2.728 RESID 122 (L): H 6.847 6.847 7.483 -0.636 RESID 123 (H): N 121.054 121.054 118.203 2.851 RESID 123 (H): HA 4.607 4.607 4.682 -0.075 RESID 123 (H): C 172.820 172.820 173.585 -0.765 RESID 123 (H): CA 54.509 54.509 54.845 -0.336 RESID 123 (H): CB 33.110 33.110 32.335 0.775 RESID 123 (H): H 7.760 7.760 8.429 -0.669 RESID 124 (F): N 120.465 120.465 124.125 -3.660 RESID 124 (F): HA 5.834 5.834 5.481 0.353 RESID 124 (F): C 175.677 175.677 175.751 -0.074 RESID 124 (F): CA 56.292 56.292 55.338 0.954 RESID 124 (F): CB 41.822 41.822 41.410 0.412 RESID 124 (F): H 8.306 8.306 8.743 -0.437 RESID 125 (R): N 124.008 124.008 123.314 0.694 RESID 125 (R): HA 4.711 4.711 4.817 -0.106 RESID 125 (R): C 172.901 172.901 175.080 -2.179 RESID 125 (R): CA 54.274 54.274 54.774 -0.500 RESID 125 (R): CB 33.822 33.822 34.553 -0.731 RESID 125 (R): H 8.426 8.426 8.808 -0.382 RESID 126 (K): N 130.004 130.004 125.266 4.738 RESID 126 (K): HA 3.383 3.383 4.221 -0.838 RESID 126 (K): C 176.126 176.126 175.721 0.405 RESID 126 (K): CA 56.181 56.181 55.954 0.227 RESID 126 (K): CB 33.027 33.027 32.989 0.038 RESID 126 (K): H 8.481 8.481 8.529 -0.048 RESID 127 (V): N 125.288 125.288 120.708 4.580 RESID 127 (V): HA 4.505 4.505 4.264 0.241 RESID 127 (V): C 175.565 175.565 175.398 0.167 RESID 127 (V): CA 59.949 59.949 61.884 -1.935 RESID 127 (V): CB 34.362 34.362 32.891 1.471 RESID 127 (V): H 8.721 8.721 7.900 0.821 RESID 128 (V): N 117.467 117.467 122.119 -4.652 RESID 128 (V): HA 4.329 4.329 4.059 0.270 RESID 128 (V): C 174.622 174.622 175.112 -0.490 RESID 128 (V): CA 62.118 62.118 61.470 0.648 RESID 128 (V): CB 32.510 32.510 32.101 0.409 RESID 128 (V): H 8.406 8.406 8.205 0.201 RESID 129 (W): N 119.986 119.986 122.095 -2.109 RESID 129 (W): HA 4.716 4.716 4.926 -0.210 RESID 129 (W): C 174.536 174.536 176.543 -2.007 RESID 129 (W): CA 55.917 55.917 56.874 -0.957 RESID 129 (W): CB 32.014 32.014 29.622 2.392 RESID 129 (W): H 7.435 7.435 7.339 0.096 RESID 130 (G): N 109.900 109.900 113.820 -3.920 RESID 130 (G): C 173.187 173.187 174.009 -0.822 RESID 130 (G): CA 44.480 44.480 44.500 -0.020 RESID 130 (G): H 8.006 8.006 8.468 -0.462 RESID 131 (T): N 116.142 116.142 113.973 2.169 RESID 131 (T): HA 4.162 4.162 4.402 -0.240 RESID 131 (T): C 172.766 172.766 173.429 -0.663 RESID 131 (T): CA 63.212 63.212 60.933 2.279 RESID 131 (T): CB 69.308 69.308 70.260 -0.952 RESID 131 (T): H 8.233 8.233 8.094 0.139 RESID 132 (A): N 129.807 129.807 124.626 5.181 RESID 132 (A): HA 4.516 4.516 4.484 0.032 RESID 132 (A): C 175.358 175.358 175.992 -0.634 RESID 132 (A): CA 49.366 49.366 50.877 -1.511 RESID 132 (A): CB 22.798 22.798 21.648 1.150 RESID 132 (A): H 7.962 7.962 8.414 -0.452 RESID 133 (D): N 122.896 122.896 120.506 2.390 RESID 133 (D): HA 4.421 4.421 4.547 -0.126 RESID 133 (D): C 177.314 177.314 177.074 0.240 RESID 133 (D): CA 57.919 57.919 57.318 0.601 RESID 133 (D): CB 40.471 40.471 41.623 -1.152 RESID 133 (D): H 8.251 8.251 8.243 0.008 RESID 134 (I): N 125.472 125.472 119.918 5.554 RESID 134 (I): HA 4.143 4.143 4.512 -0.369 RESID 134 (I): C 174.201 174.201 175.330 -1.129 RESID 134 (I): CA 61.271 61.271 61.679 -0.408 RESID 134 (I): CB 38.710 38.710 39.179 -0.469 RESID 134 (I): H 8.802 8.802 8.279 0.523 RESID 135 (M): N 127.265 127.265 124.886 2.379 RESID 135 (M): HA 5.192 5.192 5.529 -0.337 RESID 135 (M): C 176.206 176.206 175.755 0.451 RESID 135 (M): CA 53.626 53.626 52.254 1.372 RESID 135 (M): CB 32.639 32.639 34.558 -1.919 RESID 135 (M): H 7.418 7.418 8.772 -1.354 RESID 136 (I): N 125.440 125.440 123.487 1.953 RESID 136 (I): HA 5.589 5.589 4.931 0.658 RESID 136 (I): C 175.190 175.190 175.856 -0.666 RESID 136 (I): CA 60.108 60.108 59.143 0.965 RESID 136 (I): CB 40.940 40.940 36.665 4.275 RESID 136 (I): H 9.124 9.124 9.097 0.027 RESID 137 (G): N 112.211 112.211 114.366 -2.155 RESID 137 (G): C 170.855 170.855 172.178 -1.323 RESID 137 (G): CA 45.405 45.405 44.231 1.174 RESID 137 (G): H 8.594 8.594 8.141 0.453 RESID 138 (F): N 119.463 119.463 118.664 0.799 RESID 138 (F): HA 5.496 5.496 5.555 -0.059 RESID 138 (F): C 175.186 175.186 174.551 0.635 RESID 138 (F): CA 55.995 55.995 53.810 2.185 RESID 138 (F): CB 41.442 41.442 40.779 0.663 RESID 138 (F): H 7.857 7.857 8.120 -0.263 RESID 139 (A): N 123.914 123.914 125.482 -1.568 RESID 139 (A): HA 4.731 4.731 4.566 0.165 RESID 139 (A): C 174.613 174.613 175.684 -1.071 RESID 139 (A): CA 51.035 51.035 52.469 -1.434 RESID 139 (A): CB 22.472 22.472 21.085 1.387 RESID 139 (A): H 8.955 8.955 9.137 -0.182 RESID 140 (R): N 118.339 118.339 120.398 -2.059 RESID 140 (R): HA 5.106 5.106 4.837 0.269 RESID 140 (R): C 176.201 176.201 178.100 -1.899 RESID 140 (R): CA 54.166 54.166 54.707 -0.541 RESID 140 (R): CB 33.469 33.469 32.642 0.827 RESID 140 (R): H 8.546 8.546 8.515 0.031 RESID 141 (G): N 108.916 108.916 109.129 -0.213 RESID 141 (G): C 175.595 175.595 175.047 0.548 RESID 141 (G): CA 46.290 46.290 47.297 -1.007 RESID 141 (G): H 8.989 8.989 9.131 -0.142 RESID 142 (A): N 121.448 121.448 121.414 0.034 RESID 142 (A): HA 4.408 4.408 4.415 -0.007 RESID 142 (A): C 177.027 177.027 177.509 -0.482 RESID 142 (A): CA 53.277 53.277 52.385 0.892 RESID 142 (A): CB 17.964 17.964 18.151 -0.187 RESID 142 (A): H 8.642 8.642 8.233 0.409 RESID 143 (H): N 120.356 120.356 114.733 5.623 RESID 143 (H): HA 5.157 5.157 4.507 0.650 RESID 143 (H): C 174.303 174.303 176.120 -1.817 RESID 143 (H): CA 55.453 55.453 55.681 -0.228 RESID 143 (H): CB 27.791 27.791 29.514 -1.723 RESID 143 (H): H 8.990 8.990 8.039 0.951 RESID 144 (G): N 112.517 112.517 108.085 4.432 RESID 144 (G): C 173.758 173.758 173.246 0.512 RESID 144 (G): CA 46.095 46.095 44.784 1.311 RESID 144 (G): H 5.175 5.175 7.802 -2.627 RESID 145 (D): N 117.762 117.762 118.975 -1.213 RESID 145 (D): HA 4.698 4.698 4.773 -0.075 RESID 145 (D): C 175.851 175.851 174.999 0.852 RESID 145 (D): CA 51.959 51.959 52.755 -0.796 RESID 145 (D): CB 41.799 41.799 42.393 -0.594 RESID 145 (D): H 7.096 7.096 7.540 -0.444 RESID 146 (S): N 125.540 125.540 114.064 11.476 RESID 146 (S): HA 4.204 4.204 4.377 -0.173 RESID 146 (S): C 172.319 172.319 173.789 -1.470 RESID 146 (S): CA 58.862 58.862 58.436 0.426 RESID 146 (S): CB 62.933 62.933 63.770 -0.838 RESID 146 (S): H 8.261 8.261 8.204 0.057 RESID 147 (Y): N 120.757 120.757 117.595 3.162 RESID 147 (Y): HA 4.822 4.822 4.231 0.591 RESID 147 (Y): C 170.372 170.372 173.773 -3.401 RESID 147 (Y): CA 53.268 53.268 57.370 -4.101 RESID 147 (Y): CB 38.296 38.296 37.788 0.508 RESID 147 (Y): H 7.450 7.450 8.496 -1.046 RESID 148 (P): HA 4.872 4.872 4.208 0.664 RESID 148 (P): C 179.009 179.009 175.917 3.092 RESID 148 (P): CA 63.375 63.375 62.277 1.098 RESID 148 (P): CB 30.909 30.909 32.076 -1.167 RESID 149 (F): N 120.514 120.514 118.906 1.608 RESID 149 (F): C 176.813 176.813 175.815 0.998 RESID 149 (F): CA 58.453 58.453 59.061 -0.608 RESID 149 (F): CB 38.573 38.573 38.463 0.110 RESID 149 (F): H 8.024 8.024 7.465 0.559 RESID 150 (D): N 115.555 115.555 117.241 -1.686 RESID 150 (D): HA 4.839 4.839 4.360 0.479 RESID 150 (D): C 177.007 177.007 175.858 1.149 RESID 150 (D): CA 53.871 53.871 54.734 -0.863 RESID 150 (D): CB 41.936 41.936 39.740 2.196 RESID 150 (D): H 7.511 7.511 7.912 -0.401 RESID 151 (G): N 110.650 110.650 109.273 1.377 RESID 151 (G): C 170.281 170.281 172.368 -2.087 RESID 151 (G): CA 44.398 44.398 44.614 -0.216 RESID 151 (G): H 9.080 9.080 8.366 0.714 RESID 152 (P): HA 4.056 4.056 4.182 -0.126 RESID 152 (P): C 178.300 178.300 176.550 1.750 RESID 152 (P): CA 63.850 63.850 63.120 0.730 RESID 152 (P): CB 31.260 31.260 31.993 -0.733 RESID 153 (G): N 118.783 118.783 113.119 5.664 RESID 153 (G): C 174.098 174.098 173.126 0.972 RESID 153 (G): CA 43.606 43.606 44.482 -0.876 RESID 153 (G): H 11.431 11.431 8.226 3.205 RESID 154 (N): N 120.679 120.679 123.319 -2.640 RESID 154 (N): HA 4.244 4.244 4.412 -0.168 RESID 154 (N): C 174.636 174.636 174.472 0.164 RESID 154 (N): CA 56.668 56.668 54.546 2.122 RESID 154 (N): CB 36.971 36.971 38.683 -1.712 RESID 154 (N): H 9.247 9.247 8.516 0.731 RESID 155 (T): N 118.252 118.252 111.457 6.795 RESID 155 (T): HA 5.577 5.577 4.043 1.534 RESID 155 (T): C 176.596 176.596 173.220 3.376 RESID 155 (T): CA 61.731 61.731 63.231 -1.500 RESID 155 (T): CB 71.325 71.325 68.943 2.382 RESID 155 (T): H 9.501 9.501 8.418 1.083 RESID 156 (L): N 122.598 122.598 121.404 1.194 RESID 156 (L): HA 4.871 4.871 4.551 0.320 RESID 156 (L): C 175.655 175.655 175.920 -0.265 RESID 156 (L): CA 55.538 55.538 56.103 -0.565 RESID 156 (L): CB 44.511 44.511 43.280 1.231 RESID 156 (L): H 8.492 8.492 8.164 0.328 RESID 157 (A): N 115.389 115.389 115.716 -0.327 RESID 157 (A): HA 5.035 5.035 4.512 0.523 RESID 157 (A): C 175.739 175.739 175.111 0.628 RESID 157 (A): CA 50.939 50.939 51.550 -0.611 RESID 157 (A): CB 22.454 22.454 20.938 1.516 RESID 157 (A): H 7.567 7.567 7.816 -0.249 RESID 158 (H): N 111.900 111.900 118.358 -6.458 RESID 158 (H): HA 4.605 4.605 4.876 -0.271 RESID 158 (H): C 170.186 170.186 172.407 -2.221 RESID 158 (H): CA 56.075 56.075 53.976 2.099 RESID 158 (H): CB 30.186 30.186 31.556 -1.370 RESID 158 (H): H 8.757 8.757 7.763 0.994 RESID 159 (A): N 118.286 118.286 126.715 -8.429 RESID 159 (A): HA 4.654 4.654 4.039 0.615 RESID 159 (A): C 174.036 174.036 175.163 -1.127 RESID 159 (A): CA 51.133 51.133 50.501 0.632 RESID 159 (A): CB 24.037 24.037 21.523 2.514 RESID 159 (A): H 6.110 6.110 8.228 -2.118 RESID 160 (F): N 117.937 117.937 119.669 -1.732 RESID 160 (F): HA 4.503 4.503 4.745 -0.242 RESID 160 (F): C 174.455 174.455 174.889 -0.434 RESID 160 (F): CA 56.813 56.813 55.155 1.658 RESID 160 (F): CB 42.194 42.194 40.867 1.327 RESID 160 (F): H 7.912 7.912 7.754 0.158 RESID 161 (A): N 123.531 123.531 121.662 1.869 RESID 161 (A): HA 4.491 4.491 4.711 -0.220 RESID 161 (A): C 175.503 175.503 176.178 -0.675 RESID 161 (A): CA 50.633 50.633 49.175 1.458 RESID 161 (A): CB 16.556 16.556 19.226 -2.670 RESID 161 (A): H 8.107 8.107 8.438 -0.331 RESID 162 (P): HA 2.910 2.910 3.458 -0.548 RESID 162 (P): C 173.465 173.465 175.507 -2.042 RESID 162 (P): CA 64.257 64.257 62.363 1.894 RESID 162 (P): CB 31.242 31.242 29.214 2.028 RESID 163 (G): N 107.206 107.206 109.177 -1.971 RESID 163 (G): C 172.092 172.092 172.072 0.020 RESID 163 (G): CA 43.993 43.993 45.087 -1.093 RESID 163 (G): H 5.997 5.997 7.723 -1.726 RESID 165 (G): N 103.110 103.110 109.624 -6.514 RESID 165 (G): C 177.158 177.158 175.554 1.604 RESID 165 (G): CA 44.243 44.243 46.629 -2.386 RESID 165 (G): H 9.145 9.145 8.592 0.553 RESID 166 (L): HA 4.179 4.179 4.358 -0.179 RESID 166 (L): C 176.437 176.437 177.496 -1.059 RESID 166 (L): CA 56.200 56.200 55.920 0.280 RESID 166 (L): CB 41.834 41.834 42.436 -0.602 RESID 167 (G): N 103.318 103.318 103.951 -0.633 RESID 167 (G): C 174.803 174.803 174.201 0.602 RESID 167 (G): CA 47.233 47.233 44.684 2.549 RESID 167 (G): H 7.768 7.768 7.340 0.428 RESID 168 (G): N 121.051 121.051 107.248 13.803 RESID 168 (G): C 172.122 172.122 174.051 -1.929 RESID 168 (G): CA 46.602 46.602 45.300 1.302 RESID 168 (G): H 7.698 7.698 8.089 -0.391 RESID 169 (D): N 123.641 123.641 120.718 2.923 RESID 169 (D): C 173.942 173.942 173.759 0.183 RESID 169 (D): CA 55.842 55.842 53.452 2.390 RESID 169 (D): CB 39.870 39.870 42.673 -2.803 RESID 169 (D): H 8.595 8.595 7.912 0.683 RESID 170 (A): N 119.366 119.366 120.679 -1.313 RESID 170 (A): HA 4.730 4.730 4.418 0.312 RESID 170 (A): C 174.593 174.593 175.254 -0.661 RESID 170 (A): CA 51.124 51.124 50.824 0.300 RESID 170 (A): CB 22.335 22.335 21.169 1.166 RESID 170 (A): H 8.324 8.324 8.547 -0.223 RESID 171 (H): N 120.239 120.239 121.305 -1.066 RESID 171 (H): HA 5.748 5.748 5.485 0.263 RESID 171 (H): C 172.949 172.949 173.946 -0.997 RESID 171 (H): CA 50.724 50.724 52.975 -2.251 RESID 171 (H): CB 34.541 34.541 32.904 1.637 RESID 171 (H): H 8.499 8.499 7.714 0.785 RESID 172 (F): N 121.125 121.125 121.068 0.057 RESID 172 (F): HA 4.528 4.528 4.584 -0.056 RESID 172 (F): C 173.875 173.875 174.041 -0.166 RESID 172 (F): CA 56.920 56.920 56.652 0.268 RESID 172 (F): CB 41.903 41.903 41.270 0.633 RESID 172 (F): H 8.445 8.445 8.875 -0.430 RESID 173 (D): N 124.014 124.014 122.870 1.144 RESID 173 (D): HA 3.914 3.914 5.160 -1.246 RESID 173 (D): C 178.613 178.613 177.990 0.623 RESID 173 (D): CA 54.798 54.798 53.588 1.210 RESID 173 (D): CB 40.743 40.743 41.257 -0.514 RESID 173 (D): H 7.927 7.927 8.631 -0.704 RESID 174 (E): N 132.469 132.469 127.217 5.252 RESID 174 (E): C 176.442 176.442 177.185 -0.743 RESID 174 (E): CA 57.184 57.184 58.747 -1.563 RESID 174 (E): CB 30.285 30.285 29.301 0.984 RESID 174 (E): H 9.528 9.528 8.687 0.841 RESID 175 (D): N 117.394 117.394 119.007 -1.613 RESID 175 (D): HA 4.793 4.793 4.626 0.167 RESID 175 (D): C 176.645 176.645 176.585 0.060 RESID 175 (D): CA 55.931 55.931 55.343 0.588 RESID 175 (D): CB 40.141 40.141 41.763 -1.621 RESID 175 (D): H 8.768 8.768 8.654 0.114 RESID 176 (E): N 116.493 116.493 118.656 -2.163 RESID 176 (E): C 175.038 175.038 175.030 0.008 RESID 176 (E): CA 53.665 53.665 55.246 -1.581 RESID 176 (E): CB 26.223 26.223 30.480 -4.257 RESID 176 (E): H 7.159 7.159 8.127 -0.968 RESID 177 (R): N 122.186 122.186 120.310 1.876 RESID 177 (R): HA 4.689 4.689 4.269 0.420 RESID 177 (R): C 174.482 174.482 174.300 0.182 RESID 177 (R): CA 53.687 53.687 55.218 -1.531 RESID 177 (R): CB 29.084 29.084 30.736 -1.652 RESID 177 (R): H 7.560 7.560 8.105 -0.545 RESID 178 (W): N 129.179 129.179 125.293 3.886 RESID 178 (W): HA 5.100 5.100 5.449 -0.349 RESID 178 (W): C 176.298 176.298 176.257 0.041 RESID 178 (W): CA 56.813 56.813 55.538 1.275 RESID 178 (W): CB 31.197 31.197 31.494 -0.297 RESID 178 (W): H 8.807 8.807 8.465 0.342 RESID 179 (T): N 112.792 112.792 115.467 -2.675 RESID 179 (T): HA 4.985 4.985 4.583 0.402 RESID 179 (T): C 172.765 172.765 172.597 0.168 RESID 179 (T): CA 59.106 59.106 61.017 -1.911 RESID 179 (T): CB 71.786 71.786 70.575 1.211 RESID 179 (T): H 8.974 8.974 8.672 0.302 RESID 180 (D): N 122.074 122.074 124.301 -2.227 RESID 180 (D): HA 4.463 4.463 5.168 -0.705 RESID 180 (D): C 176.366 176.366 178.232 -1.866 RESID 180 (D): CA 53.043 53.043 54.974 -1.931 RESID 180 (D): CB 41.728 41.728 41.779 -0.051 RESID 180 (D): H 8.485 8.485 8.767 -0.282 RESID 181 (G): N 110.123 110.123 107.605 2.518 RESID 181 (G): C 174.325 174.325 175.341 -1.016 RESID 181 (G): CA 47.661 47.661 46.443 1.218 RESID 181 (G): H 8.569 8.569 8.601 -0.032 RESID 182 (S): N 115.562 115.562 115.185 0.377 RESID 182 (S): HA 4.519 4.519 4.539 -0.020 RESID 182 (S): C 173.783 173.783 173.865 -0.082 RESID 182 (S): CA 57.965 57.965 57.596 0.369 RESID 182 (S): CB 64.166 64.166 63.956 0.210 RESID 182 (S): H 8.160 8.160 7.828 0.332 RESID 183 (S): N 117.153 117.153 114.753 2.400 RESID 183 (S): HA 4.275 4.275 4.142 0.133 RESID 183 (S): C 173.333 173.333 174.568 -1.235 RESID 183 (S): CA 59.902 59.902 58.430 1.472 RESID 183 (S): CB 64.941 64.941 62.348 2.593 RESID 183 (S): H 7.796 7.796 7.473 0.323 RESID 184 (L): N 122.351 122.351 121.900 0.451 RESID 184 (L): HA 4.392 4.392 4.375 0.017 RESID 184 (L): C 176.250 176.250 177.137 -0.887 RESID 184 (L): CA 55.575 55.575 55.465 0.110 RESID 184 (L): CB 42.081 42.081 42.994 -0.913 RESID 184 (L): H 8.092 8.092 8.112 -0.020 RESID 185 (G): N 108.871 108.871 106.406 2.465 RESID 185 (G): C 172.375 172.375 173.648 -1.273 RESID 185 (G): CA 44.380 44.380 44.576 -0.196 RESID 185 (G): H 7.960 7.960 7.631 0.329 RESID 186 (I): N 123.096 123.096 123.205 -0.109 RESID 186 (I): HA 3.841 3.841 4.130 -0.289 RESID 186 (I): C 175.350 175.350 175.239 0.111 RESID 186 (I): CA 58.401 58.401 59.114 -0.713 RESID 186 (I): CB 35.456 35.456 35.172 0.284 RESID 186 (I): H 8.893 8.893 7.656 1.237 RESID 187 (N): N 127.167 127.167 126.246 0.921 RESID 187 (N): HA 4.353 4.353 4.925 -0.572 RESID 187 (N): C 175.849 175.849 176.855 -1.006 RESID 187 (N): CA 55.714 55.714 54.299 1.415 RESID 187 (N): CB 39.130 39.130 39.421 -0.291 RESID 187 (N): H 8.580 8.580 8.042 0.538 RESID 188 (F): N 129.985 129.985 127.510 2.475 RESID 188 (F): HA 4.573 4.573 4.247 0.326 RESID 188 (F): C 175.578 175.578 177.367 -1.789 RESID 188 (F): CA 61.728 61.728 62.142 -0.414 RESID 188 (F): CB 39.432 39.432 39.459 -0.027 RESID 188 (F): H 9.361 9.361 8.793 0.568 RESID 189 (L): N 119.113 119.113 119.492 -0.379 RESID 189 (L): HA 3.801 3.801 4.171 -0.370 RESID 189 (L): C 179.601 179.601 178.827 0.774 RESID 189 (L): CA 58.509 58.509 58.375 0.134 RESID 189 (L): CB 39.877 39.877 41.019 -1.142 RESID 189 (L): H 8.562 8.562 8.040 0.522 RESID 190 (Y): HA 3.917 3.917 4.331 -0.414 RESID 190 (Y): C 177.621 177.621 177.901 -0.280 RESID 190 (Y): CA 60.808 60.808 61.355 -0.547 RESID 190 (Y): CB 39.769 39.769 37.522 2.247 RESID 191 (A): N 120.352 120.352 121.146 -0.794 RESID 191 (A): HA 4.315 4.315 4.135 0.180 RESID 191 (A): C 180.252 180.252 179.040 1.212 RESID 191 (A): CA 55.182 55.182 54.522 0.660 RESID 191 (A): CB 19.142 19.142 18.391 0.751 RESID 191 (A): H 7.993 7.993 8.917 -0.924 RESID 192 (A): N 121.409 121.409 121.811 -0.402 RESID 192 (A): HA 4.057 4.057 4.180 -0.123 RESID 192 (A): C 178.575 178.575 179.812 -1.237 RESID 192 (A): CA 55.185 55.185 55.527 -0.342 RESID 192 (A): CB 16.198 16.198 18.141 -1.943 RESID 192 (A): H 9.297 9.297 8.332 0.965 RESID 193 (T): N 116.996 116.996 115.698 1.298 RESID 193 (T): HA 3.833 3.833 4.115 -0.282 RESID 193 (T): CA 69.138 69.138 67.924 1.214 RESID 193 (T): CB 67.365 67.365 68.659 -1.294 RESID 193 (T): H 8.226 8.226 7.863 0.363 RESID 194 (H): N 120.296 120.296 121.824 -1.528 RESID 194 (H): HA 4.236 4.236 4.302 -0.066 RESID 194 (H): C 175.962 175.962 176.797 -0.835 RESID 194 (H): CA 59.747 59.747 59.541 0.206 RESID 194 (H): CB 27.919 27.919 30.006 -2.087 RESID 194 (H): H 7.782 7.782 7.732 0.050 RESID 195 (A): N 121.290 121.290 122.237 -0.947 RESID 195 (A): HA 4.156 4.156 4.012 0.144 RESID 195 (A): CA 55.964 55.964 54.901 1.063 RESID 195 (A): CB 18.710 18.710 18.597 0.113 RESID 195 (A): H 8.690 8.690 8.528 0.162 RESID 196 (L): N 114.899 114.899 117.977 -3.078 RESID 196 (L): HA 4.170 4.170 4.040 0.130 RESID 196 (L): C 177.946 177.946 179.329 -1.383 RESID 196 (L): CA 56.228 56.228 57.530 -1.302 RESID 196 (L): CB 39.776 39.776 41.131 -1.355 RESID 196 (L): H 8.715 8.715 8.789 -0.074 RESID 197 (G): N 107.901 107.901 104.350 3.551 RESID 197 (G): C 178.641 178.641 175.540 3.101 RESID 197 (G): CA 47.567 47.567 46.594 0.973 RESID 197 (G): H 7.546 7.546 8.041 -0.495 RESID 198 (H): N 122.017 122.017 119.753 2.264 RESID 198 (H): HA 4.857 4.857 4.504 0.353 RESID 198 (H): C 179.874 179.874 178.258 1.616 RESID 198 (H): CA 58.522 58.522 57.266 1.256 RESID 198 (H): CB 27.546 27.546 29.577 -2.031 RESID 198 (H): H 7.196 7.196 7.560 -0.364 RESID 199 (S): N 118.486 118.486 114.583 3.903 RESID 199 (S): HA 4.490 4.490 4.605 -0.115 RESID 199 (S): C 174.493 174.493 175.644 -1.151 RESID 199 (S): CA 58.173 58.173 60.000 -1.827 RESID 199 (S): CB 63.589 63.589 63.298 0.291 RESID 199 (S): H 7.884 7.884 7.617 0.267 RESID 200 (L): N 114.686 114.686 117.357 -2.671 RESID 200 (L): C 177.720 177.720 177.225 0.495 RESID 200 (L): CA 54.837 54.837 54.584 0.253 RESID 200 (L): CB 42.357 42.357 41.911 0.446 RESID 200 (L): H 7.108 7.108 7.051 0.057 RESID 201 (G): N 108.363 108.363 106.243 2.120 RESID 201 (G): C 174.008 174.008 174.473 -0.465 RESID 201 (G): CA 44.414 44.414 45.402 -0.988 RESID 201 (G): H 8.195 8.195 7.475 0.720 RESID 202 (M): N 119.635 119.635 121.394 -1.759 RESID 202 (M): HA 4.473 4.473 4.574 -0.101 RESID 202 (M): C 176.593 176.593 175.339 1.254 RESID 202 (M): CA 54.500 54.500 54.903 -0.403 RESID 202 (M): CB 32.161 32.161 33.527 -1.366 RESID 202 (M): H 8.182 8.182 7.557 0.625 RESID 203 (G): N 109.749 109.749 112.254 -2.505 RESID 203 (G): C 174.042 174.042 173.852 0.190 RESID 203 (G): CA 43.004 43.004 43.830 -0.826 RESID 203 (G): H 8.405 8.405 8.312 0.093 RESID 204 (H): N 115.732 115.732 118.603 -2.871 RESID 204 (H): HA 5.400 5.400 4.534 0.866 RESID 204 (H): C 174.430 174.430 174.602 -0.172 RESID 204 (H): CA 54.814 54.814 56.608 -1.794 RESID 204 (H): CB 29.826 29.826 30.367 -0.541 RESID 204 (H): H 8.364 8.364 8.609 -0.245 RESID 205 (S): N 115.484 115.484 116.333 -0.849 RESID 205 (S): HA 4.766 4.766 4.736 0.030 RESID 205 (S): C 173.611 173.611 174.841 -1.230 RESID 205 (S): CA 54.729 54.729 57.139 -2.410 RESID 205 (S): CB 65.855 65.855 65.177 0.678 RESID 205 (S): H 7.231 7.231 8.480 -1.249 RESID 206 (S): N 119.263 119.263 118.095 1.168 RESID 206 (S): HA 3.701 3.701 4.692 -0.991 RESID 206 (S): C 173.635 173.635 174.467 -0.832 RESID 206 (S): CA 63.846 63.846 58.709 5.137 RESID 206 (S): CB 63.764 63.764 63.656 0.108 RESID 206 (S): H 8.289 8.289 8.868 -0.579 RESID 207 (D): N 126.646 126.646 122.191 4.455 RESID 207 (D): HA 4.929 4.929 4.642 0.287 RESID 207 (D): C 174.614 174.614 175.621 -1.007 RESID 207 (D): CA 51.272 51.272 52.498 -1.226 RESID 207 (D): CB 41.288 41.288 41.989 -0.701 RESID 207 (D): H 8.541 8.541 8.088 0.453 RESID 208 (P): HA 3.787 3.787 3.410 0.377 RESID 208 (P): C 177.467 177.467 175.623 1.844 RESID 208 (P): CA 62.836 62.836 63.890 -1.054 RESID 208 (P): CB 31.597 31.597 31.705 -0.108 RESID 209 (N): N 116.020 116.020 113.230 2.790 RESID 209 (N): HA 4.641 4.641 4.680 -0.039 RESID 209 (N): C 174.695 174.695 174.182 0.513 RESID 209 (N): CA 53.220 53.220 51.172 2.048 RESID 209 (N): CB 39.110 39.110 38.365 0.745 RESID 209 (N): H 8.350 8.350 7.780 0.570 RESID 210 (A): N 124.892 124.892 121.866 3.026 RESID 210 (A): HA 4.095 4.095 4.416 -0.321 RESID 210 (A): C 179.495 179.495 178.539 0.956 RESID 210 (A): CA 52.054 52.054 50.547 1.507 RESID 210 (A): CB 19.199 19.199 21.264 -2.065 RESID 210 (A): H 8.193 8.193 7.338 0.855 RESID 211 (V): N 130.402 130.402 124.048 6.354 RESID 211 (V): HA 4.263 4.263 3.917 0.346 RESID 211 (V): C 179.408 179.408 176.536 2.872 RESID 211 (V): CA 65.052 65.052 65.236 -0.184 RESID 211 (V): CB 30.983 30.983 32.288 -1.305 RESID 211 (V): H 11.592 11.592 8.722 2.870 RESID 212 (M): N 113.285 113.285 115.029 -1.744 RESID 212 (M): C 176.996 176.996 175.325 1.671 RESID 212 (M): CA 53.614 53.614 54.095 -0.481 RESID 212 (M): CB 26.975 26.975 31.025 -4.050 RESID 212 (M): H 7.724 7.724 7.694 0.030 RESID 213 (Y): N 129.919 129.919 123.650 6.269 RESID 213 (Y): HA 5.696 5.696 4.508 1.188 RESID 213 (Y): C 178.411 178.411 175.392 3.019 RESID 213 (Y): CA 57.131 57.131 57.137 -0.006 RESID 213 (Y): CB 39.167 39.167 39.004 0.163 RESID 213 (Y): H 7.902 7.902 7.433 0.469 RESID 214 (P): HA 3.475 3.475 4.082 -0.607 RESID 214 (P): C 177.694 177.694 176.451 1.243 RESID 214 (P): CA 66.028 66.028 63.729 2.299 RESID 214 (P): CB 32.823 32.823 32.028 0.795 RESID 215 (T): N 104.450 104.450 114.887 -10.437 RESID 215 (T): HA 4.444 4.444 4.148 0.296 RESID 215 (T): C 173.429 173.429 173.591 -0.162 RESID 215 (T): CA 60.528 60.528 61.463 -0.935 RESID 215 (T): CB 69.614 69.614 66.931 2.683 RESID 215 (T): H 6.407 6.407 7.345 -0.938 RESID 216 (Y): N 124.618 124.618 122.611 2.007 RESID 216 (Y): HA 4.232 4.232 4.136 0.096 RESID 216 (Y): C 175.669 175.669 177.423 -1.754 RESID 216 (Y): CA 58.587 58.587 58.783 -0.196 RESID 216 (Y): CB 40.891 40.891 38.097 2.794 RESID 216 (Y): H 8.331 8.331 7.537 0.794 RESID 217 (G): N 116.089 116.089 111.407 4.682 RESID 217 (G): C 173.560 173.560 174.618 -1.058 RESID 217 (G): CA 45.318 45.318 45.027 0.291 RESID 217 (G): H 7.695 7.695 8.663 -0.968 RESID 218 (N): N 120.167 120.167 119.438 0.729 RESID 218 (N): HA 4.666 4.666 4.690 -0.024 RESID 218 (N): C 175.343 175.343 176.886 -1.543 RESID 218 (N): CA 53.615 53.615 53.579 0.036 RESID 218 (N): CB 38.546 38.546 38.628 -0.082 RESID 218 (N): H 8.237 8.237 8.365 -0.128 RESID 219 (G): N 109.322 109.322 107.653 1.669 RESID 219 (G): C 172.842 172.842 173.392 -0.550 RESID 219 (G): CA 44.718 44.718 44.999 -0.281 RESID 219 (G): H 8.027 8.027 8.265 -0.238 RESID 220 (D): N 123.006 123.006 121.158 1.848 RESID 220 (D): H 8.273 8.273 8.280 -0.007 RESID 221 (P): C 177.138 177.138 177.613 -0.475 RESID 221 (P): CA 57.063 57.063 62.584 -5.521 RESID 221 (P): CB 31.696 31.696 32.837 -1.141 RESID 222 (Q): N 116.718 116.718 118.549 -1.831 RESID 222 (Q): HA 4.336 4.336 4.278 0.058 RESID 222 (Q): C 176.321 176.321 176.034 0.287 RESID 222 (Q): CA 57.143 57.143 58.422 -1.279 RESID 222 (Q): CB 29.497 29.497 28.907 0.590 RESID 222 (Q): H 8.240 8.240 8.810 -0.570 RESID 223 (N): N 118.368 118.368 115.762 2.606 RESID 223 (N): HA 4.916 4.916 4.765 0.151 RESID 223 (N): C 173.271 173.271 175.008 -1.737 RESID 223 (N): CA 52.596 52.596 52.496 0.100 RESID 223 (N): CB 39.215 39.215 38.085 1.130 RESID 223 (N): H 7.946 7.946 8.120 -0.174 RESID 224 (F): N 118.429 118.429 121.136 -2.707 RESID 224 (F): HA 4.451 4.451 4.299 0.152 RESID 224 (F): C 172.897 172.897 174.634 -1.737 RESID 224 (F): CA 58.409 58.409 58.523 -0.114 RESID 224 (F): CB 39.701 39.701 39.844 -0.143 RESID 224 (F): H 6.992 6.992 7.710 -0.718 RESID 225 (K): N 121.714 121.714 121.838 -0.124 RESID 225 (K): HA 4.430 4.430 3.834 0.596 RESID 225 (K): C 174.664 174.664 174.683 -0.019 RESID 225 (K): CA 54.312 54.312 53.943 0.369 RESID 225 (K): CB 34.727 34.727 34.373 0.354 RESID 225 (K): H 7.709 7.709 7.946 -0.237 RESID 226 (L): N 119.026 119.026 120.981 -1.955 RESID 226 (L): HA 4.140 4.140 4.003 0.137 RESID 226 (L): C 177.495 177.495 177.139 0.356 RESID 226 (L): CA 55.599 55.599 55.477 0.122 RESID 226 (L): CB 41.281 41.281 41.712 -0.431 RESID 226 (L): H 8.015 8.015 8.130 -0.115 RESID 227 (S): N 120.320 120.320 116.458 3.862 RESID 227 (S): HA 4.600 4.600 4.489 0.112 RESID 227 (S): C 175.492 175.492 175.254 0.238 RESID 227 (S): CA 57.239 57.239 57.538 -0.299 RESID 227 (S): CB 66.278 66.278 64.877 1.401 RESID 227 (S): H 9.654 9.654 7.869 1.785 RESID 228 (Q): N 127.511 127.511 123.399 4.112 RESID 228 (Q): HA 4.694 4.694 4.003 0.691 RESID 228 (Q): H 8.248 8.248 9.011 -0.763 RESID 229 (D): N 124.358 124.358 118.763 5.595 RESID 229 (D): HA 4.374 4.374 4.390 -0.016 RESID 229 (D): C 178.793 178.793 178.276 0.517 RESID 229 (D): CA 58.142 58.142 57.726 0.416 RESID 229 (D): CB 43.242 43.242 40.562 2.680 RESID 229 (D): H 8.138 8.138 8.506 -0.368 RESID 230 (D): N 119.694 119.694 119.486 0.208 RESID 230 (D): HA 4.422 4.422 4.504 -0.082 RESID 230 (D): C 177.736 177.736 178.343 -0.607 RESID 230 (D): CA 57.922 57.922 58.113 -0.191 RESID 230 (D): CB 43.236 43.236 41.178 2.058 RESID 230 (D): H 7.393 7.393 7.661 -0.268 RESID 231 (I): N 120.364 120.364 119.923 0.441 RESID 231 (I): HA 3.665 3.665 3.753 -0.088 RESID 231 (I): C 177.631 177.631 177.739 -0.108 RESID 231 (I): CA 65.499 65.499 65.499 0.000 RESID 231 (I): CB 38.513 38.513 38.026 0.487 RESID 231 (I): H 8.115 8.115 7.963 0.152 RESID 232 (K): N 119.156 119.156 120.501 -1.345 RESID 232 (K): HA 4.114 4.114 4.148 -0.034 RESID 232 (K): C 180.574 180.574 179.191 1.383 RESID 232 (K): CA 59.560 59.560 59.470 0.090 RESID 232 (K): CB 31.797 31.797 31.758 0.039 RESID 232 (K): H 8.607 8.607 8.582 0.025 RESID 233 (G): N 106.425 106.425 108.185 -1.760 RESID 233 (G): C 176.098 176.098 175.867 0.231 RESID 233 (G): CA 47.637 47.637 46.752 0.885 RESID 233 (G): H 8.075 8.075 7.771 0.304 RESID 234 (I): N 125.119 125.119 122.283 2.836 RESID 234 (I): C 178.231 178.231 177.376 0.855 RESID 234 (I): CA 61.593 61.593 63.492 -1.899 RESID 234 (I): CB 37.546 37.546 38.363 -0.817 RESID 234 (I): H 8.539 8.539 7.596 0.943 RESID 235 (Q): N 122.877 122.877 119.222 3.655 RESID 235 (Q): HA 4.357 4.357 4.054 0.303 RESID 235 (Q): C 180.105 180.105 178.495 1.610 RESID 235 (Q): CA 57.887 57.887 59.538 -1.651 RESID 235 (Q): CB 27.537 27.537 28.779 -1.242 RESID 235 (Q): H 8.296 8.296 8.593 -0.297 RESID 236 (K): N 123.678 123.678 118.900 4.778 RESID 236 (K): HA 4.082 4.082 4.283 -0.201 RESID 236 (K): C 178.169 178.169 177.753 0.416 RESID 236 (K): CA 59.376 59.376 58.688 0.688 RESID 236 (K): CB 31.978 31.978 31.931 0.047 RESID 236 (K): H 8.024 8.024 7.817 0.207 RESID 237 (L): N 116.873 116.873 118.728 -1.855 RESID 237 (L): HA 3.987 3.987 4.318 -0.331 RESID 237 (L): C 177.893 177.893 177.914 -0.021 RESID 237 (L): CA 57.439 57.439 56.591 0.848 RESID 237 (L): CB 43.613 43.613 42.777 0.836 RESID 237 (L): H 6.888 6.888 7.299 -0.411 RESID 238 (Y): N 112.237 112.237 117.465 -5.228 RESID 238 (Y): HA 4.651 4.651 4.474 0.177 RESID 238 (Y): C 176.082 176.082 177.053 -0.971 RESID 238 (Y): CA 59.636 59.636 60.490 -0.855 RESID 238 (Y): CB 41.398 41.398 39.993 1.405 RESID 238 (Y): H 7.445 7.445 8.822 -1.377 RESID 239 (G): N 110.906 110.906 106.520 4.386 RESID 239 (G): C 171.269 171.269 172.692 -1.423 RESID 239 (G): CA 43.886 43.886 45.148 -1.262 RESID 239 (G): H 8.443 8.443 7.918 0.525 RESID 240 (K): N 114.281 114.281 122.293 -8.012 RESID 240 (K): HA 4.738 4.738 4.482 0.256 RESID 240 (K): C 177.527 177.527 176.037 1.490 RESID 240 (K): CA 54.958 54.958 55.650 -0.692 RESID 240 (K): CB 34.275 34.275 34.004 0.271 RESID 240 (K): H 7.873 7.873 8.350 -0.477 RESID 241 (R): N 123.758 123.758 120.422 3.336 RESID 241 (R): HA 3.997 3.997 4.514 -0.517 RESID 241 (R): C 176.026 176.026 175.826 0.200 RESID 241 (R): CA 57.492 57.492 55.588 1.904 RESID 241 (R): CB 30.371 30.371 30.997 -0.625 RESID 241 (R): H 7.742 7.742 8.299 -0.557 RESID 246 (K): HA 4.340 4.340 4.493 -0.153 RESID 246 (K): C 175.403 175.403 176.459 -1.056 RESID 246 (K): CA 56.509 56.509 55.369 1.140 RESID 246 (K): CB 32.858 32.858 32.209 0.649 N HA C CA CB H RESID 3 (E): -0.085 -0.564 -1.236 -0.242 -0.508 -0.075 RESID 4 (A): 1.991 0.338 -1.483 -0.225 0.599 -0.403 RESID 5 (G): -0.214 ----- -0.653 1.290 ----- -0.271 RESID 6 (G): 0.799 ----- 0.567 0.272 ----- 0.533 RESID 7 (M): 0.264 0.222 0.588 -0.899 -0.521 0.503 RESID 8 (S): 1.744 -0.472 -0.445 0.661 1.214 0.495 RESID 9 (E): 1.000 0.166 -0.453 -0.309 -0.148 -0.099 RESID 10 (L): 1.186 ----- 0.045 -0.756 -0.381 -0.147 RESID 11 (Q): 1.657 -0.177 -0.308 0.395 -0.604 0.141 RESID 12 (W): -0.073 0.012 0.816 0.008 -0.355 0.275 RESID 13 (E): 2.811 ----- 0.528 0.367 -0.466 0.144 RESID 14 (Q): 2.161 0.201 1.220 0.361 -0.786 0.439 RESID 15 (A): 2.640 0.373 0.139 -0.151 0.900 0.777 RESID 16 (Q): -0.014 -0.228 -0.333 1.468 -0.110 0.954 RESID 17 (D): -0.243 0.210 -1.146 0.634 1.465 0.290 RESID 18 (Y): 2.479 -0.107 0.366 1.373 1.755 0.024 RESID 19 (L): -1.425 0.159 2.200 0.417 -1.267 1.070 RESID 20 (K): 7.550 -0.180 0.182 1.046 0.208 1.150 RESID 21 (R): -1.231 -0.397 0.985 0.576 0.138 0.088 RESID 22 (F): -4.201 0.735 -0.778 -3.206 0.591 0.106 RESID 23 (Y): 0.076 ----- -2.610 -1.893 -1.232 -0.080 RESID 24 (L): 1.261 -0.609 1.658 0.663 -8.235 -0.818 RESID 25 (Y): 0.479 -0.368 0.167 0.928 -0.545 -0.276 RESID 26 (D): 2.724 -0.544 -0.954 -1.305 0.342 -0.455 RESID 27 (S): ----- ----- -0.936 -0.757 -0.279 ----- RESID 28 (E): 0.854 0.207 -0.252 -1.053 0.717 -0.636 RESID 29 (T): 2.192 0.048 -0.343 -1.532 0.211 0.132 RESID 30 (K): ----- 0.164 ----- ----- ----- 0.448 RESID 31 (N): ----- -0.283 ----- ----- -0.987 ----- RESID 32 (A): 2.976 0.058 -0.170 -1.011 -0.253 -0.296 RESID 33 (N): 1.681 0.115 -1.242 -0.883 -0.387 0.095 RESID 34 (S): 0.461 0.325 -0.878 -0.904 0.909 0.147 RESID 35 (L): 2.234 -0.531 0.263 0.479 -0.939 0.681 RESID 36 (E): 0.444 0.020 -0.700 0.020 0.377 0.339 RESID 37 (A): -0.994 -0.025 1.821 0.712 -0.188 0.137 RESID 38 (K): -0.331 0.288 -1.132 -1.313 -0.500 0.259 RESID 39 (L): 3.878 0.012 0.145 0.213 -0.725 0.149 RESID 40 (K): -1.579 0.741 0.727 0.186 -0.618 0.242 RESID 41 (E): 3.509 -0.000 -0.002 0.483 1.024 -0.096 RESID 42 (M): 5.907 -0.092 0.446 1.374 -1.602 0.331 RESID 43 (Q): 1.609 -0.166 -1.192 1.239 -1.211 1.254 RESID 44 (K): -0.356 -0.188 0.761 1.582 0.466 0.946 RESID 45 (F): 3.255 -0.444 0.947 2.505 0.421 0.704 RESID 46 (F): -3.088 0.132 -1.419 1.336 -0.617 -0.251 RESID 47 (G): 3.567 ----- 0.369 1.850 ----- -0.466 RESID 48 (L): 2.474 0.206 -2.180 -1.753 0.371 1.181 RESID 49 (P): ----- -0.177 0.124 -0.168 -0.764 ----- RESID 50 (I): 9.034 0.047 0.620 -0.942 -0.809 0.720 RESID 51 (T): -0.029 0.112 1.298 0.264 0.922 0.257 RESID 52 (G): 2.693 ----- -3.824 0.989 ----- 0.970 RESID 53 (M): -2.372 -0.558 -0.005 -1.528 0.952 0.460 RESID 54 (L): 0.400 -0.637 0.419 -0.852 -0.851 -0.394 RESID 55 (N): -4.112 0.003 0.721 -1.841 1.458 -1.939 RESID 56 (S): 6.782 0.216 -0.294 -2.010 0.086 0.051 RESID 57 (R): 1.470 -0.355 -0.091 -0.175 -0.517 -0.599 RESID 58 (V): -1.563 -0.210 -0.323 -0.760 0.686 -0.319 RESID 59 (I): 0.809 -0.228 -0.413 0.910 -0.056 -0.712 RESID 60 (E): -1.157 -0.205 0.696 -0.731 -0.234 0.409 RESID 61 (I): 0.276 -0.325 1.792 0.190 -1.177 -0.683 RESID 62 (M): 4.450 -0.571 -1.715 1.067 -1.220 0.571 RESID 63 (Q): 0.241 0.529 0.486 -0.223 -0.226 -0.109 RESID 64 (K): -0.288 0.097 -0.060 1.726 -1.443 -0.132 RESID 65 (P): ----- -1.907 0.532 -0.456 -0.651 ----- RESID 66 (R): -6.480 -0.261 -0.404 -1.419 3.850 -0.456 RESID 67 (C): 5.095 -0.307 1.392 2.515 -1.111 0.273 RESID 68 (G): 5.989 ----- -1.558 1.795 ----- 0.647 RESID 69 (V): 6.922 -0.567 -0.724 2.982 0.110 1.770 RESID 70 (P): ----- 0.580 -1.300 0.719 -0.285 ----- RESID 71 (D): -0.505 -0.393 -0.349 2.098 -1.835 -0.016 RESID 72 (V): -4.283 -0.179 -0.034 -0.322 -0.482 -1.042 RESID 73 (A): -2.856 -0.326 1.093 0.656 -1.003 0.280 RESID 74 (E): 0.833 -0.553 1.868 0.149 -1.601 -0.435 RESID 75 (Y): 0.250 -0.068 1.387 0.827 -1.503 -0.171 RESID 76 (S): -3.752 -0.533 -0.962 -0.985 0.569 -0.718 RESID 77 (L): -3.383 0.258 -0.242 -2.156 -0.377 -0.654 RESID 78 (F): 7.216 0.417 -0.306 -1.649 1.948 0.034 RESID 79 (P): ----- -0.265 1.032 0.954 -0.516 ----- RESID 80 (N): -0.464 -0.185 -0.423 0.239 0.049 -0.350 RESID 81 (S): ----- 0.318 ----- -1.667 0.808 ----- RESID 82 (P): ----- 0.121 -1.786 -0.708 -0.857 ----- RESID 83 (K): -2.449 -0.511 -0.545 0.564 0.150 -0.007 RESID 84 (W): 2.914 -0.666 -0.832 -0.819 0.379 -0.334 RESID 85 (T): -3.766 0.068 -0.218 0.518 0.109 0.108 RESID 86 (S): -1.006 0.051 -0.748 -2.371 0.258 -0.565 RESID 87 (K): 0.109 -0.163 ----- 0.657 -0.732 -0.134 RESID 88 (V): -0.204 -0.001 0.909 -0.580 -1.940 0.091 RESID 89 (V): 2.940 0.025 1.348 0.970 1.032 -0.709 RESID 90 (T): 0.681 0.555 1.212 -0.468 0.394 0.799 RESID 91 (Y): 1.629 0.128 -1.587 -0.289 0.920 0.384 RESID 92 (R): 0.586 0.068 -0.715 0.078 -0.048 -0.389 RESID 93 (I): 1.756 0.266 -1.018 -1.049 -0.828 -0.004 RESID 94 (V): -1.558 -0.049 -0.654 -0.542 0.553 1.270 RESID 95 (S): 1.091 0.048 -1.980 -0.428 0.996 -0.202 RESID 96 (Y): -3.283 -0.746 0.249 2.266 1.025 0.010 RESID 97 (T): ----- ----- ----- -3.384 -2.170 ----- RESID 98 (R): 3.392 0.131 1.125 -1.227 -0.509 0.220 RESID 99 (D): 3.345 -0.265 0.505 1.732 0.983 0.648 RESID 100 (L): -1.933 0.277 -0.830 -0.921 1.158 -0.593 RESID 102 (H): ----- 0.073 0.187 -0.448 -1.583 ----- RESID 103 (I): -2.963 0.377 0.170 -1.091 -0.179 0.093 RESID 104 (T): 1.938 0.078 -0.567 -0.292 -0.706 -0.559 RESID 105 (V): 2.685 0.319 0.244 2.437 0.539 -0.714 RESID 106 (D): -0.001 -0.060 1.557 0.597 -0.692 0.611 RESID 107 (R): 2.457 0.073 0.869 0.631 0.481 0.410 RESID 108 (L): 0.486 0.130 0.043 0.224 -0.004 0.929 RESID 109 (V): 2.889 -0.296 -0.722 1.656 0.634 1.055 RESID 110 (S): -3.178 0.320 0.074 0.291 0.121 -0.152 RESID 111 (K): 0.362 0.049 -0.021 0.599 -0.007 0.292 RESID 112 (A): 3.155 -0.160 0.555 1.166 0.709 0.812 RESID 113 (L): -4.213 -0.373 1.406 -0.398 -1.406 -0.522 RESID 114 (N): -0.695 0.076 0.110 -0.587 0.109 -0.198 RESID 115 (M): 2.951 0.083 0.128 0.422 -0.616 0.217 RESID 116 (W): -0.620 0.134 -0.205 0.646 1.065 -0.580 RESID 117 (G): -2.972 ----- -0.960 0.394 ----- 1.166 RESID 118 (K): -1.151 0.155 -0.233 1.038 0.314 -0.136 RESID 119 (E): -3.135 0.433 2.270 -0.824 0.700 0.235 RESID 120 (I): -2.312 0.734 0.673 0.947 2.419 -0.030 RESID 121 (P): ----- 0.335 -2.064 -1.409 -2.196 ----- RESID 122 (L): 3.050 0.025 -2.448 -0.763 2.728 -0.636 RESID 123 (H): 2.851 -0.075 -0.765 -0.336 0.775 -0.669 RESID 124 (F): -3.660 0.353 -0.074 0.954 0.412 -0.437 RESID 125 (R): 0.694 -0.106 -2.179 -0.500 -0.731 -0.382 RESID 126 (K): 4.738 -0.838 0.405 0.227 0.038 -0.048 RESID 127 (V): 4.580 0.241 0.167 -1.935 1.471 0.821 RESID 128 (V): -4.652 0.270 -0.490 0.648 0.409 0.201 RESID 129 (W): -2.109 -0.210 -2.007 -0.957 2.392 0.096 RESID 130 (G): -3.920 ----- -0.822 -0.020 ----- -0.462 RESID 131 (T): 2.169 -0.240 -0.663 2.279 -0.952 0.139 RESID 132 (A): 5.181 0.032 -0.634 -1.511 1.150 -0.452 RESID 133 (D): 2.390 -0.126 0.240 0.601 -1.152 0.008 RESID 134 (I): 5.554 -0.369 -1.129 -0.408 -0.469 0.523 RESID 135 (M): 2.379 -0.337 0.451 1.372 -1.919 -1.354 RESID 136 (I): 1.953 0.658 -0.666 0.965 4.275 0.027 RESID 137 (G): -2.155 ----- -1.323 1.174 ----- 0.453 RESID 138 (F): 0.799 -0.059 0.635 2.185 0.663 -0.263 RESID 139 (A): -1.568 0.165 -1.071 -1.434 1.387 -0.182 RESID 140 (R): -2.059 0.269 -1.899 -0.541 0.827 0.031 RESID 141 (G): -0.213 ----- 0.548 -1.007 ----- -0.142 RESID 142 (A): 0.034 -0.007 -0.482 0.892 -0.187 0.409 RESID 143 (H): 5.623 0.650 -1.817 -0.228 -1.723 0.951 RESID 144 (G): 4.432 ----- 0.512 1.311 ----- -2.627 RESID 145 (D): -1.213 -0.075 0.852 -0.796 -0.594 -0.444 RESID 146 (S): 11.476 -0.173 -1.470 0.426 -0.838 0.057 RESID 147 (Y): 3.162 0.591 -3.401 -4.101 0.508 -1.046 RESID 148 (P): ----- 0.664 3.092 1.098 -1.167 ----- RESID 149 (F): 1.608 ----- 0.998 -0.608 0.110 0.559 RESID 150 (D): -1.686 0.479 1.149 -0.863 2.196 -0.401 RESID 151 (G): 1.377 ----- -2.087 -0.216 ----- 0.714 RESID 152 (P): ----- -0.126 1.750 0.730 -0.733 ----- RESID 153 (G): 5.664 ----- 0.972 -0.876 ----- 3.205 RESID 154 (N): -2.640 -0.168 0.164 2.122 -1.712 0.731 RESID 155 (T): 6.795 1.534 3.376 -1.500 2.382 1.083 RESID 156 (L): 1.194 0.320 -0.265 -0.565 1.231 0.328 RESID 157 (A): -0.327 0.523 0.628 -0.611 1.516 -0.249 RESID 158 (H): -6.458 -0.271 -2.221 2.099 -1.370 0.994 RESID 159 (A): -8.429 0.615 -1.127 0.632 2.514 -2.118 RESID 160 (F): -1.732 -0.242 -0.434 1.658 1.327 0.158 RESID 161 (A): 1.869 -0.220 -0.675 1.458 -2.670 -0.331 RESID 162 (P): ----- -0.548 -2.042 1.894 2.028 ----- RESID 163 (G): -1.971 ----- 0.020 -1.093 ----- -1.726 RESID 165 (G): -6.514 ----- 1.604 -2.386 ----- 0.553 RESID 166 (L): ----- -0.179 -1.059 0.280 -0.602 ----- RESID 167 (G): -0.633 ----- 0.602 2.549 ----- 0.428 RESID 168 (G): 13.803 ----- -1.929 1.302 ----- -0.391 RESID 169 (D): 2.923 ----- 0.183 2.390 -2.803 0.683 RESID 170 (A): -1.313 0.312 -0.661 0.300 1.166 -0.223 RESID 171 (H): -1.066 0.263 -0.997 -2.251 1.637 0.785 RESID 172 (F): 0.057 -0.056 -0.166 0.268 0.633 -0.430 RESID 173 (D): 1.144 -1.246 0.623 1.210 -0.514 -0.704 RESID 174 (E): 5.252 ----- -0.743 -1.563 0.984 0.841 RESID 175 (D): -1.613 0.167 0.060 0.588 -1.621 0.114 RESID 176 (E): -2.163 ----- 0.008 -1.581 -4.257 -0.968 RESID 177 (R): 1.876 0.420 0.182 -1.531 -1.652 -0.545 RESID 178 (W): 3.886 -0.349 0.041 1.275 -0.297 0.342 RESID 179 (T): -2.675 0.402 0.168 -1.911 1.211 0.302 RESID 180 (D): -2.227 -0.705 -1.866 -1.931 -0.051 -0.282 RESID 181 (G): 2.518 ----- -1.016 1.218 ----- -0.032 RESID 182 (S): 0.377 -0.020 -0.082 0.369 0.210 0.332 RESID 183 (S): 2.400 0.133 -1.235 1.472 2.593 0.323 RESID 184 (L): 0.451 0.017 -0.887 0.110 -0.913 -0.020 RESID 185 (G): 2.465 ----- -1.273 -0.196 ----- 0.329 RESID 186 (I): -0.109 -0.289 0.111 -0.713 0.284 1.237 RESID 187 (N): 0.921 -0.572 -1.006 1.415 -0.291 0.538 RESID 188 (F): 2.475 0.326 -1.789 -0.414 -0.027 0.568 RESID 189 (L): -0.379 -0.370 0.774 0.134 -1.142 0.522 RESID 190 (Y): ----- -0.414 -0.280 -0.547 2.247 ----- RESID 191 (A): -0.794 0.180 1.212 0.660 0.751 -0.924 RESID 192 (A): -0.402 -0.123 -1.237 -0.342 -1.943 0.965 RESID 193 (T): 1.298 -0.282 ----- 1.214 -1.294 0.363 RESID 194 (H): -1.528 -0.066 -0.835 0.206 -2.087 0.050 RESID 195 (A): -0.947 0.144 ----- 1.063 0.113 0.162 RESID 196 (L): -3.078 0.130 -1.383 -1.302 -1.355 -0.074 RESID 197 (G): 3.551 ----- 3.101 0.973 ----- -0.495 RESID 198 (H): 2.264 0.353 1.616 1.256 -2.031 -0.364 RESID 199 (S): 3.903 -0.115 -1.151 -1.827 0.291 0.267 RESID 200 (L): -2.671 ----- 0.495 0.253 0.446 0.057 RESID 201 (G): 2.120 ----- -0.465 -0.988 ----- 0.720 RESID 202 (M): -1.759 -0.101 1.254 -0.403 -1.366 0.625 RESID 203 (G): -2.505 ----- 0.190 -0.826 ----- 0.093 RESID 204 (H): -2.871 0.866 -0.172 -1.794 -0.541 -0.245 RESID 205 (S): -0.849 0.030 -1.230 -2.410 0.678 -1.249 RESID 206 (S): 1.168 -0.991 -0.832 5.137 0.108 -0.579 RESID 207 (D): 4.455 0.287 -1.007 -1.226 -0.701 0.453 RESID 208 (P): ----- 0.377 1.844 -1.054 -0.108 ----- RESID 209 (N): 2.790 -0.039 0.513 2.048 0.745 0.570 RESID 210 (A): 3.026 -0.321 0.956 1.507 -2.065 0.855 RESID 211 (V): 6.354 0.346 2.872 -0.184 -1.305 2.870 RESID 212 (M): -1.744 ----- 1.671 -0.481 -4.050 0.030 RESID 213 (Y): 6.269 1.188 3.019 -0.006 0.163 0.469 RESID 214 (P): ----- -0.607 1.243 2.299 0.795 ----- RESID 215 (T): -10.437 0.296 -0.162 -0.935 2.683 -0.938 RESID 216 (Y): 2.007 0.096 -1.754 -0.196 2.794 0.794 RESID 217 (G): 4.682 ----- -1.058 0.291 ----- -0.968 RESID 218 (N): 0.729 -0.024 -1.543 0.036 -0.082 -0.128 RESID 219 (G): 1.669 ----- -0.550 -0.281 ----- -0.238 RESID 220 (D): 1.848 ----- ----- ----- ----- -0.007 RESID 221 (P): ----- ----- -0.475 -5.521 -1.141 ----- RESID 222 (Q): -1.831 0.058 0.287 -1.279 0.590 -0.570 RESID 223 (N): 2.606 0.151 -1.737 0.100 1.130 -0.174 RESID 224 (F): -2.707 0.152 -1.737 -0.114 -0.143 -0.718 RESID 225 (K): -0.124 0.596 -0.019 0.369 0.354 -0.237 RESID 226 (L): -1.955 0.137 0.356 0.122 -0.431 -0.115 RESID 227 (S): 3.862 0.112 0.238 -0.299 1.401 1.785 RESID 228 (Q): 4.112 0.691 ----- ----- ----- -0.763 RESID 229 (D): 5.595 -0.016 0.517 0.416 2.680 -0.368 RESID 230 (D): 0.208 -0.082 -0.607 -0.191 2.058 -0.268 RESID 231 (I): 0.441 -0.088 -0.108 0.000 0.487 0.152 RESID 232 (K): -1.345 -0.034 1.383 0.090 0.039 0.025 RESID 233 (G): -1.760 ----- 0.231 0.885 ----- 0.304 RESID 234 (I): 2.836 ----- 0.855 -1.899 -0.817 0.943 RESID 235 (Q): 3.655 0.303 1.610 -1.651 -1.242 -0.297 RESID 236 (K): 4.778 -0.201 0.416 0.688 0.047 0.207 RESID 237 (L): -1.855 -0.331 -0.021 0.848 0.836 -0.411 RESID 238 (Y): -5.228 0.177 -0.971 -0.855 1.405 -1.377 RESID 239 (G): 4.386 ----- -1.423 -1.262 ----- 0.525 RESID 240 (K): -8.012 0.256 1.490 -0.692 0.271 -0.477 RESID 241 (R): 3.336 -0.517 0.200 1.904 -0.625 -0.557 RESID 246 (K): ----- -0.153 -1.056 1.140 0.649 ----- DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 217 Average Difference: -0.734 +/- 3.283 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 249 Average Difference: -0.008 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.164 ppm Count: 230 Average Difference: 0.120 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 235 Average Difference: -0.020 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 211 Average Difference: 0.033 +/- 1.375 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 218 Average Difference: -0.062 +/- 0.699 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.214 0.093 RESID 2 (Q): C 176.492 176.492 176.469 0.023 RESID 2 (Q): CA 56.749 56.749 56.651 0.098 RESID 2 (Q): CB 28.654 28.654 28.965 -0.311 RESID 3 (E): N 121.668 121.668 123.633 -1.965 RESID 3 (E): HA 3.789 3.789 4.324 -0.535 RESID 3 (E): C 176.278 176.278 177.632 -1.354 RESID 3 (E): CA 57.059 57.059 57.553 -0.494 RESID 3 (E): CB 29.691 29.691 29.773 -0.082 RESID 3 (E): H 8.331 8.331 8.695 -0.364 RESID 4 (A): N 124.493 124.493 125.189 -0.696 RESID 4 (A): HA 4.510 4.510 4.205 0.305 RESID 4 (A): C 178.428 178.428 180.220 -1.792 RESID 4 (A): CA 54.677 54.677 54.551 0.126 RESID 4 (A): CB 18.709 18.709 17.836 0.873 RESID 4 (A): H 8.131 8.131 8.754 -0.623 RESID 5 (G): N 108.204 108.204 108.091 0.113 RESID 5 (G): C 174.858 174.858 175.442 -0.584 RESID 5 (G): CA 47.661 47.661 46.177 1.484 RESID 5 (G): H 8.279 8.279 8.591 -0.312 RESID 6 (G): N 108.820 108.820 108.056 0.764 RESID 6 (G): C 174.189 174.189 173.894 0.295 RESID 6 (G): CA 44.413 44.413 44.456 -0.043 RESID 6 (G): H 8.246 8.246 7.773 0.473 RESID 7 (M): N 119.938 119.938 120.817 -0.879 RESID 7 (M): HA 4.659 4.659 4.439 0.220 RESID 7 (M): C 176.191 176.191 176.658 -0.467 RESID 7 (M): CA 54.799 54.799 56.102 -1.303 RESID 7 (M): CB 33.046 33.046 33.807 -0.761 RESID 7 (M): H 8.005 8.005 7.807 0.198 RESID 8 (S): N 118.919 118.919 115.400 3.519 RESID 8 (S): HA 4.239 4.239 4.768 -0.529 RESID 8 (S): C 174.949 174.949 175.209 -0.260 RESID 8 (S): CA 58.160 58.160 56.955 1.205 RESID 8 (S): CB 65.440 65.440 64.832 0.608 RESID 8 (S): H 8.731 8.731 8.159 0.572 RESID 9 (E): N 122.442 122.442 122.233 0.209 RESID 9 (E): HA 4.321 4.321 4.113 0.208 RESID 9 (E): C 178.604 178.604 178.773 -0.169 RESID 9 (E): CA 59.467 59.467 59.389 0.078 RESID 9 (E): CB 29.176 29.176 29.695 -0.519 RESID 9 (E): H 8.901 8.901 8.883 0.018 RESID 10 (L): N 120.568 120.568 118.948 1.620 RESID 10 (L): C 179.307 179.307 179.169 0.138 RESID 10 (L): CA 57.480 57.480 58.204 -0.724 RESID 10 (L): CB 41.575 41.575 41.729 -0.154 RESID 10 (L): H 8.020 8.020 8.099 -0.079 RESID 11 (Q): N 119.930 119.930 118.815 1.115 RESID 11 (Q): HA 4.134 4.134 3.971 0.163 RESID 11 (Q): C 178.330 178.330 178.442 -0.112 RESID 11 (Q): CA 58.818 58.818 59.299 -0.481 RESID 11 (Q): CB 27.864 27.864 28.346 -0.482 RESID 11 (Q): H 7.811 7.811 7.786 0.025 RESID 12 (W): N 121.031 121.031 119.957 1.074 RESID 12 (W): HA 4.414 4.414 4.387 0.027 RESID 12 (W): C 178.874 178.874 178.035 0.839 RESID 12 (W): CA 60.507 60.507 60.143 0.364 RESID 12 (W): CB 29.387 29.387 29.753 -0.366 RESID 12 (W): H 8.205 8.205 7.783 0.422 RESID 13 (E): N 121.877 121.877 118.934 2.943 RESID 13 (E): C 179.425 179.425 179.102 0.323 RESID 13 (E): CA 60.037 60.037 59.692 0.345 RESID 13 (E): CB 28.922 28.922 29.283 -0.361 RESID 13 (E): H 8.434 8.434 8.360 0.074 RESID 14 (Q): N 120.449 120.449 119.328 1.121 RESID 14 (Q): HA 4.238 4.238 3.992 0.246 RESID 14 (Q): C 179.210 179.210 178.107 1.103 RESID 14 (Q): CA 58.882 58.882 58.859 0.023 RESID 14 (Q): CB 27.750 27.750 28.185 -0.435 RESID 14 (Q): H 8.124 8.124 8.427 -0.303 RESID 15 (A): N 123.114 123.114 121.476 1.638 RESID 15 (A): HA 4.390 4.390 3.843 0.547 RESID 15 (A): C 179.352 179.352 179.110 0.242 RESID 15 (A): CA 54.965 54.965 55.127 -0.162 RESID 15 (A): CB 18.663 18.663 17.948 0.715 RESID 15 (A): H 8.344 8.344 7.463 0.881 RESID 16 (Q): N 117.718 117.718 118.389 -0.671 RESID 16 (Q): HA 3.782 3.782 3.941 -0.159 RESID 16 (Q): C 177.719 177.719 177.568 0.151 RESID 16 (Q): CA 60.281 60.281 59.170 1.111 RESID 16 (Q): CB 28.536 28.536 28.737 -0.201 RESID 16 (Q): H 8.500 8.500 7.652 0.848 RESID 17 (D): N 120.040 120.040 119.320 0.720 RESID 17 (D): HA 4.536 4.536 4.436 0.100 RESID 17 (D): C 177.630 177.630 178.869 -1.239 RESID 17 (D): CA 57.805 57.805 57.064 0.741 RESID 17 (D): CB 41.864 41.864 41.116 0.748 RESID 17 (D): H 7.871 7.871 7.959 -0.088 RESID 18 (Y): N 122.465 122.465 119.181 3.284 RESID 18 (Y): HA 4.190 4.190 4.221 -0.031 RESID 18 (Y): C 178.439 178.439 178.009 0.430 RESID 18 (Y): CA 61.846 61.846 59.535 2.311 RESID 18 (Y): CB 39.940 39.940 38.135 1.805 RESID 18 (Y): H 8.244 8.244 8.320 -0.076 RESID 19 (L): N 117.635 117.635 118.644 -1.009 RESID 19 (L): HA 4.132 4.132 3.837 0.295 RESID 19 (L): C 180.940 180.940 177.785 3.155 RESID 19 (L): CA 57.505 57.505 56.982 0.523 RESID 19 (L): CB 40.598 40.598 41.700 -1.102 RESID 19 (L): H 8.713 8.713 7.909 0.804 RESID 20 (K): N 124.594 124.594 117.002 7.592 RESID 20 (K): HA 4.084 4.084 4.023 0.061 RESID 20 (K): C 178.387 178.387 177.808 0.579 RESID 20 (K): CA 59.805 59.805 58.997 0.808 RESID 20 (K): CB 32.456 32.456 32.201 0.255 RESID 20 (K): H 8.815 8.815 7.383 1.432 RESID 21 (R): N 117.535 117.535 117.691 -0.156 RESID 21 (R): HA 3.719 3.719 4.330 -0.611 RESID 21 (R): C 178.498 178.498 178.277 0.221 RESID 21 (R): CA 59.244 59.244 57.778 1.466 RESID 21 (R): CB 29.441 29.441 29.447 -0.006 RESID 21 (R): H 7.810 7.810 7.077 0.733 RESID 22 (F): N 112.113 112.113 121.130 -9.017 RESID 22 (F): HA 4.911 4.911 3.945 0.966 RESID 22 (F): C 174.875 174.875 174.580 0.295 RESID 22 (F): CA 57.475 57.475 61.318 -3.843 RESID 22 (F): CB 39.169 39.169 39.236 -0.067 RESID 22 (F): H 8.010 8.010 7.507 0.503 RESID 23 (Y): N 116.187 116.187 115.135 1.052 RESID 23 (Y): C 173.455 173.455 175.370 -1.915 RESID 23 (Y): CA 58.427 58.427 55.281 3.146 RESID 23 (Y): CB 39.529 39.529 37.129 2.401 RESID 23 (Y): H 7.680 7.680 7.236 0.444 RESID 24 (L): N 115.570 115.570 116.315 -0.745 RESID 24 (L): HA 4.150 4.150 3.959 0.191 RESID 24 (L): C 176.661 176.661 176.032 0.629 RESID 24 (L): CA 56.152 56.152 55.107 1.045 RESID 24 (L): CB 36.863 36.863 41.190 -4.327 RESID 24 (L): H 7.238 7.238 7.395 -0.157 RESID 25 (Y): N 119.901 119.901 123.250 -3.349 RESID 25 (Y): HA 4.359 4.359 4.544 -0.185 RESID 25 (Y): C 173.784 173.784 174.754 -0.970 RESID 25 (Y): CA 58.247 58.247 57.928 0.319 RESID 25 (Y): CB 39.079 39.079 37.933 1.146 RESID 25 (Y): H 7.845 7.845 8.513 -0.668 RESID 26 (D): N 129.338 129.338 128.227 1.111 RESID 26 (D): HA 4.451 4.451 5.068 -0.617 RESID 26 (D): C 175.282 175.282 176.342 -1.060 RESID 26 (D): CA 52.433 52.433 53.322 -0.889 RESID 26 (D): CB 41.249 41.249 41.786 -0.537 RESID 26 (D): H 8.108 8.108 7.943 0.165 RESID 27 (S): C 175.204 175.204 176.413 -1.209 RESID 27 (S): CA 59.424 59.424 60.523 -1.099 RESID 27 (S): CB 63.535 63.535 63.742 -0.207 RESID 28 (E): N 122.058 122.058 122.174 -0.116 RESID 28 (E): HA 4.325 4.325 4.214 0.111 RESID 28 (E): C 177.073 177.073 177.507 -0.434 RESID 28 (E): CA 57.212 57.212 58.157 -0.945 RESID 28 (E): CB 29.570 29.570 29.294 0.276 RESID 28 (E): H 8.255 8.255 8.594 -0.339 RESID 29 (T): N 114.161 114.161 113.303 0.858 RESID 29 (T): HA 4.260 4.260 4.250 0.010 RESID 29 (T): C 174.591 174.591 174.392 0.199 RESID 29 (T): CA 61.976 61.976 63.549 -1.573 RESID 29 (T): CB 69.385 69.385 69.084 0.301 RESID 29 (T): H 7.498 7.498 7.552 -0.054 RESID 30 (K): HA 4.218 4.218 4.005 0.213 RESID 30 (K): H 8.218 8.218 7.603 0.615 RESID 31 (N): HA 4.424 4.424 4.724 -0.300 RESID 31 (N): CB 39.133 39.133 40.613 -1.480 RESID 32 (A): N 126.484 126.484 123.351 3.133 RESID 32 (A): HA 4.296 4.296 4.216 0.080 RESID 32 (A): C 178.012 178.012 178.190 -0.178 RESID 32 (A): CA 53.760 53.760 54.596 -0.836 RESID 32 (A): CB 18.770 18.770 19.055 -0.285 RESID 32 (A): H 8.411 8.411 8.538 -0.127 RESID 33 (N): N 116.885 116.885 116.009 0.876 RESID 33 (N): HA 4.698 4.698 4.743 -0.045 RESID 33 (N): C 176.240 176.240 177.084 -0.844 RESID 33 (N): CA 54.187 54.187 54.480 -0.293 RESID 33 (N): CB 38.585 38.585 38.072 0.513 RESID 33 (N): H 8.309 8.309 8.462 -0.153 RESID 34 (S): N 116.836 116.836 115.331 1.505 RESID 34 (S): HA 4.544 4.544 4.283 0.261 RESID 34 (S): C 175.253 175.253 176.071 -0.818 RESID 34 (S): CA 59.583 59.583 60.672 -1.089 RESID 34 (S): CB 63.919 63.919 62.744 1.175 RESID 34 (S): H 8.115 8.115 8.524 -0.409 RESID 35 (L): N 125.355 125.355 122.482 2.873 RESID 35 (L): HA 3.576 3.576 4.041 -0.465 RESID 35 (L): C 177.973 177.973 177.953 0.020 RESID 35 (L): CA 58.497 58.497 58.407 0.090 RESID 35 (L): CB 40.692 40.692 41.901 -1.209 RESID 35 (L): H 8.312 8.312 7.643 0.669 RESID 36 (E): N 119.201 119.201 118.919 0.282 RESID 36 (E): HA 3.914 3.914 3.944 -0.030 RESID 36 (E): C 178.141 178.141 178.848 -0.707 RESID 36 (E): CA 59.659 59.659 59.472 0.187 RESID 36 (E): CB 29.313 29.313 29.099 0.214 RESID 36 (E): H 8.225 8.225 7.818 0.407 RESID 37 (A): N 120.746 120.746 122.142 -1.396 RESID 37 (A): HA 4.079 4.079 3.934 0.145 RESID 37 (A): C 181.485 181.485 179.235 2.250 RESID 37 (A): CA 55.459 55.459 55.157 0.302 RESID 37 (A): CB 18.167 18.167 18.263 -0.096 RESID 37 (A): H 7.917 7.917 7.656 0.261 RESID 38 (K): N 119.326 119.326 120.116 -0.790 RESID 38 (K): HA 4.331 4.331 4.145 0.186 RESID 38 (K): C 177.946 177.946 178.955 -1.009 RESID 38 (K): CA 57.704 57.704 59.104 -1.400 RESID 38 (K): CB 31.800 31.800 32.694 -0.894 RESID 38 (K): H 8.216 8.216 8.108 0.108 RESID 39 (L): N 122.736 122.736 119.225 3.511 RESID 39 (L): HA 3.941 3.941 3.996 -0.055 RESID 39 (L): C 178.819 178.819 178.770 0.049 RESID 39 (L): CA 58.081 58.081 58.035 0.046 RESID 39 (L): CB 40.628 40.628 41.477 -0.849 RESID 39 (L): H 8.666 8.666 8.525 0.141 RESID 40 (K): N 118.411 118.411 120.090 -1.679 RESID 40 (K): HA 4.638 4.638 3.953 0.685 RESID 40 (K): C 179.329 179.329 178.772 0.557 RESID 40 (K): CA 60.133 60.133 59.673 0.460 RESID 40 (K): CB 31.785 31.785 32.420 -0.635 RESID 40 (K): H 8.227 8.227 8.214 0.013 RESID 41 (E): N 121.329 121.329 118.483 2.846 RESID 41 (E): HA 4.093 4.093 4.038 0.055 RESID 41 (E): C 178.989 178.989 178.864 0.125 RESID 41 (E): CA 59.760 59.760 58.953 0.807 RESID 41 (E): CB 29.836 29.836 28.977 0.859 RESID 41 (E): H 7.718 7.718 7.707 0.011 RESID 42 (M): N 123.817 123.817 119.565 4.252 RESID 42 (M): HA 4.107 4.107 4.252 -0.145 RESID 42 (M): C 177.719 177.719 177.636 0.083 RESID 42 (M): CA 59.912 59.912 58.723 1.189 RESID 42 (M): CB 30.506 30.506 32.496 -1.990 RESID 42 (M): H 7.657 7.657 7.456 0.201 RESID 43 (Q): N 119.998 119.998 118.195 1.803 RESID 43 (Q): HA 3.805 3.805 3.984 -0.179 RESID 43 (Q): C 177.604 177.604 178.852 -1.248 RESID 43 (Q): CA 59.965 59.965 58.708 1.257 RESID 43 (Q): CB 26.555 26.555 27.694 -1.139 RESID 43 (Q): H 8.910 8.910 7.607 1.303 RESID 44 (K): N 119.165 119.165 119.422 -0.257 RESID 44 (K): HA 4.055 4.055 4.210 -0.155 RESID 44 (K): C 179.991 179.991 179.185 0.806 RESID 44 (K): CA 59.561 59.561 58.350 1.211 RESID 44 (K): CB 32.298 32.298 32.048 0.250 RESID 44 (K): H 8.507 8.507 7.505 1.002 RESID 45 (F): N 123.602 123.602 120.218 3.384 RESID 45 (F): HA 3.901 3.901 4.270 -0.369 RESID 45 (F): C 177.606 177.606 176.190 1.416 RESID 45 (F): CA 63.034 63.034 60.680 2.354 RESID 45 (F): CB 39.866 39.866 39.412 0.454 RESID 45 (F): H 8.445 8.445 7.726 0.719 RESID 46 (F): N 112.715 112.715 114.896 -2.181 RESID 46 (F): HA 4.597 4.597 4.439 0.158 RESID 46 (F): C 175.285 175.285 177.417 -2.132 RESID 46 (F): CA 60.675 60.675 59.389 1.286 RESID 46 (F): CB 39.459 39.459 40.162 -0.703 RESID 46 (F): H 8.272 8.272 8.420 -0.148 RESID 47 (G): N 110.438 110.438 107.377 3.061 RESID 47 (G): C 174.935 174.935 174.315 0.620 RESID 47 (G): CA 47.011 47.011 45.339 1.672 RESID 47 (G): H 7.926 7.926 8.423 -0.497 RESID 48 (L): N 121.830 121.830 119.143 2.687 RESID 48 (L): HA 4.924 4.924 4.675 0.249 RESID 48 (L): C 174.009 174.009 175.852 -1.843 RESID 48 (L): CA 51.835 51.835 53.422 -1.587 RESID 48 (L): CB 41.463 41.463 40.927 0.536 RESID 48 (L): H 8.762 8.762 7.609 1.153 RESID 49 (P): HA 4.238 4.238 4.387 -0.149 RESID 49 (P): C 176.874 176.874 176.780 0.094 RESID 49 (P): CA 63.518 63.518 63.772 -0.254 RESID 49 (P): CB 31.079 31.079 31.889 -0.810 RESID 50 (I): N 126.859 126.859 117.837 9.022 RESID 50 (I): HA 4.101 4.101 4.002 0.099 RESID 50 (I): C 176.540 176.540 175.560 0.980 RESID 50 (I): CA 60.956 60.956 62.100 -1.144 RESID 50 (I): CB 36.393 36.393 37.108 -0.715 RESID 50 (I): H 8.548 8.548 7.802 0.746 RESID 51 (T): N 116.443 116.443 122.521 -6.078 RESID 51 (T): HA 4.584 4.584 4.422 0.162 RESID 51 (T): C 176.672 176.672 175.518 1.154 RESID 51 (T): CA 60.979 60.979 60.634 0.345 RESID 51 (T): CB 71.505 71.505 70.216 1.289 RESID 51 (T): H 8.001 8.001 7.852 0.149 RESID 52 (G): N 112.719 112.719 113.363 -0.644 RESID 52 (G): C 170.609 170.609 173.737 -3.128 RESID 52 (G): CA 46.746 46.746 45.644 1.103 RESID 52 (G): H 9.499 9.499 8.800 0.699 RESID 53 (M): N 116.621 116.621 117.805 -1.184 RESID 53 (M): HA 4.023 4.023 4.588 -0.565 RESID 53 (M): C 174.695 174.695 174.438 0.257 RESID 53 (M): CA 53.460 53.460 54.291 -0.831 RESID 53 (M): CB 35.408 35.408 36.365 -0.957 RESID 53 (M): H 7.993 7.993 7.304 0.689 RESID 54 (L): N 122.679 122.679 122.096 0.583 RESID 54 (L): HA 3.751 3.751 4.265 -0.514 RESID 54 (L): C 174.784 174.784 173.685 1.099 RESID 54 (L): CA 55.301 55.301 55.388 -0.087 RESID 54 (L): CB 42.010 42.010 42.880 -0.870 RESID 54 (L): H 7.940 7.940 8.274 -0.334 RESID 55 (N): N 115.797 115.797 118.483 -2.686 RESID 55 (N): HA 4.749 4.749 4.562 0.187 RESID 55 (N): C 175.459 175.459 174.560 0.899 RESID 55 (N): CA 51.843 51.843 53.010 -1.167 RESID 55 (N): CB 40.357 40.357 38.518 1.839 RESID 55 (N): H 6.543 6.543 8.041 -1.498 RESID 56 (S): N 121.507 121.507 116.993 4.514 RESID 56 (S): HA 4.638 4.638 4.374 0.264 RESID 56 (S): C 175.727 175.727 175.851 -0.124 RESID 56 (S): CA 57.932 57.932 59.197 -1.265 RESID 56 (S): CB 63.786 63.786 63.792 -0.006 RESID 56 (S): H 8.213 8.213 7.952 0.261 RESID 57 (R): N 122.951 122.951 119.778 3.173 RESID 57 (R): HA 4.201 4.201 4.609 -0.408 RESID 57 (R): C 178.560 178.560 178.025 0.535 RESID 57 (R): CA 58.432 58.432 58.261 0.171 RESID 57 (R): CB 29.105 29.105 29.873 -0.768 RESID 57 (R): H 7.895 7.895 8.413 -0.518 RESID 58 (V): N 118.778 118.778 121.675 -2.897 RESID 58 (V): HA 3.331 3.331 3.527 -0.196 RESID 58 (V): C 177.370 177.370 177.855 -0.485 RESID 58 (V): CA 66.382 66.382 66.588 -0.206 RESID 58 (V): CB 32.209 32.209 31.415 0.794 RESID 58 (V): H 7.583 7.583 7.592 -0.009 RESID 59 (I): N 119.159 119.159 117.453 1.706 RESID 59 (I): HA 3.413 3.413 3.588 -0.175 RESID 59 (I): C 177.067 177.067 177.787 -0.720 RESID 59 (I): CA 63.633 63.633 63.189 0.444 RESID 59 (I): CB 36.696 36.696 36.647 0.049 RESID 59 (I): H 7.323 7.323 7.908 -0.585 RESID 60 (E): N 119.367 119.367 120.437 -1.070 RESID 60 (E): HA 3.738 3.738 3.969 -0.231 RESID 60 (E): C 179.978 179.978 179.289 0.689 RESID 60 (E): CA 59.258 59.258 59.873 -0.616 RESID 60 (E): CB 29.388 29.388 29.433 -0.045 RESID 60 (E): H 7.879 7.879 7.538 0.341 RESID 61 (I): N 118.816 118.816 118.221 0.595 RESID 61 (I): HA 3.439 3.439 3.937 -0.498 RESID 61 (I): C 179.033 179.033 177.146 1.887 RESID 61 (I): CA 64.838 64.838 64.160 0.678 RESID 61 (I): CB 36.899 36.899 38.195 -1.296 RESID 61 (I): H 7.246 7.246 7.469 -0.223 RESID 62 (M): N 119.986 119.986 116.565 3.421 RESID 62 (M): HA 3.444 3.444 4.240 -0.796 RESID 62 (M): C 176.185 176.185 177.909 -1.724 RESID 62 (M): CA 59.014 59.014 57.475 1.539 RESID 62 (M): CB 31.250 31.250 32.525 -1.275 RESID 62 (M): H 7.835 7.835 7.366 0.469 RESID 63 (Q): N 116.163 116.163 115.018 1.145 RESID 63 (Q): HA 4.278 4.278 4.265 0.013 RESID 63 (Q): C 176.727 176.727 176.556 0.171 RESID 63 (Q): CA 56.138 56.138 56.577 -0.438 RESID 63 (Q): CB 29.066 29.066 29.038 0.028 RESID 63 (Q): H 7.454 7.454 7.605 -0.151 RESID 64 (K): N 121.430 121.430 121.361 0.069 RESID 64 (K): HA 4.543 4.543 4.456 0.087 RESID 64 (K): C 174.724 174.724 174.911 -0.187 RESID 64 (K): CA 55.517 55.517 54.243 1.274 RESID 64 (K): CB 31.597 31.597 32.569 -0.973 RESID 64 (K): H 7.483 7.483 7.328 0.155 RESID 65 (P): HA 2.436 2.436 4.583 -2.147 RESID 65 (P): C 176.158 176.158 175.765 0.393 RESID 65 (P): CA 62.888 62.888 63.335 -0.447 RESID 65 (P): CB 31.833 31.833 32.395 -0.562 RESID 66 (R): N 112.697 112.697 122.394 -9.697 RESID 66 (R): HA 4.408 4.408 4.681 -0.273 RESID 66 (R): C 174.478 174.478 174.367 0.111 RESID 66 (R): CA 54.636 54.636 56.522 -1.886 RESID 66 (R): CB 34.673 34.673 32.017 2.655 RESID 66 (R): H 8.146 8.146 8.604 -0.458 RESID 67 (C): N 121.740 121.740 117.428 4.312 RESID 67 (C): HA 4.440 4.440 4.753 -0.313 RESID 67 (C): C 175.659 175.659 175.358 0.301 RESID 67 (C): CA 59.195 59.195 57.495 1.700 RESID 67 (C): CB 30.206 30.206 31.610 -1.404 RESID 67 (C): H 7.757 7.757 8.229 -0.472 RESID 68 (G): N 116.217 116.217 113.074 3.143 RESID 68 (G): C 172.210 172.210 172.889 -0.679 RESID 68 (G): CA 46.559 46.559 44.748 1.811 RESID 68 (G): H 9.704 9.704 9.174 0.530 RESID 69 (V): N 126.372 126.372 120.617 5.755 RESID 69 (V): HA 3.831 3.831 4.302 -0.471 RESID 69 (V): C 173.538 173.538 174.382 -0.844 RESID 69 (V): CA 61.368 61.368 58.573 2.795 RESID 69 (V): CB 32.523 32.523 32.045 0.478 RESID 69 (V): H 9.113 9.113 7.494 1.619 RESID 70 (P): HA 4.950 4.950 5.002 -0.052 RESID 70 (P): C 175.019 175.019 176.361 -1.342 RESID 70 (P): CA 63.348 63.348 62.698 0.650 RESID 70 (P): CB 32.358 32.358 33.133 -0.775 RESID 71 (D): N 118.986 118.986 117.745 1.241 RESID 71 (D): HA 4.433 4.433 4.943 -0.510 RESID 71 (D): C 175.166 175.166 175.252 -0.086 RESID 71 (D): CA 55.368 55.368 54.261 1.107 RESID 71 (D): CB 39.864 39.864 41.738 -1.874 RESID 71 (D): H 8.054 8.054 8.694 -0.640 RESID 72 (V): N 112.953 112.953 116.061 -3.108 RESID 72 (V): HA 4.296 4.296 4.454 -0.158 RESID 72 (V): C 174.330 174.330 174.403 -0.073 RESID 72 (V): CA 59.645 59.645 60.947 -1.302 RESID 72 (V): CB 33.872 33.872 34.599 -0.727 RESID 72 (V): H 6.430 6.430 7.504 -1.074 RESID 73 (A): N 125.869 125.869 127.548 -1.679 RESID 73 (A): HA 4.305 4.305 4.758 -0.453 RESID 73 (A): C 177.382 177.382 176.188 1.194 RESID 73 (A): CA 52.049 52.049 51.485 0.564 RESID 73 (A): CB 19.951 19.951 21.331 -1.380 RESID 73 (A): H 8.177 8.177 8.118 0.059 RESID 74 (E): N 120.724 120.724 118.450 2.274 RESID 74 (E): HA 4.103 4.103 4.575 -0.472 RESID 74 (E): C 176.246 176.246 175.261 0.985 RESID 74 (E): CA 56.792 56.792 56.385 0.407 RESID 74 (E): CB 29.785 29.785 31.782 -1.997 RESID 74 (E): H 8.381 8.381 8.446 -0.065 RESID 75 (Y): N 121.473 121.473 120.584 0.889 RESID 75 (Y): HA 4.445 4.445 4.117 0.328 RESID 75 (Y): C 175.633 175.633 174.704 0.929 RESID 75 (Y): CA 58.327 58.327 59.126 -0.798 RESID 75 (Y): CB 38.413 38.413 38.458 -0.045 RESID 75 (Y): H 8.065 8.065 8.793 -0.728 RESID 76 (S): N 117.860 117.860 114.164 3.696 RESID 76 (S): HA 3.886 3.886 4.223 -0.337 RESID 76 (S): C 173.859 173.859 173.782 0.077 RESID 76 (S): CA 58.250 58.250 58.496 -0.246 RESID 76 (S): CB 64.117 64.117 63.199 0.918 RESID 76 (S): H 7.748 7.748 8.221 -0.473 RESID 77 (L): N 123.789 123.789 124.997 -1.208 RESID 77 (L): HA 4.146 4.146 3.856 0.290 RESID 77 (L): C 176.451 176.451 176.473 -0.022 RESID 77 (L): CA 55.464 55.464 54.666 0.798 RESID 77 (L): CB 41.957 41.957 39.817 2.140 RESID 77 (L): H 7.979 7.979 8.270 -0.291 RESID 78 (F): N 119.275 119.275 123.750 -4.475 RESID 78 (F): HA 4.876 4.876 4.422 0.454 RESID 78 (F): C 173.844 173.844 174.724 -0.880 RESID 78 (F): CA 55.372 55.372 55.236 0.136 RESID 78 (F): CB 39.164 39.164 37.410 1.754 RESID 78 (F): H 7.827 7.827 7.264 0.563 RESID 79 (P): HA 4.356 4.356 4.359 -0.003 RESID 79 (P): C 176.433 176.433 176.397 0.036 RESID 79 (P): CA 63.850 63.850 62.200 1.651 RESID 79 (P): CB 31.692 31.692 32.608 -0.916 RESID 80 (N): N 118.057 118.057 119.813 -1.756 RESID 80 (N): HA 4.647 4.647 4.498 0.149 RESID 80 (N): C 174.305 174.305 174.916 -0.611 RESID 80 (N): CA 52.860 52.860 54.072 -1.212 RESID 80 (N): CB 39.583 39.583 37.136 2.447 RESID 80 (N): H 8.068 8.068 8.541 -0.473 RESID 81 (S): HA 4.565 4.565 4.169 0.396 RESID 81 (S): CA 56.800 56.800 58.691 -1.891 RESID 81 (S): CB 63.128 63.128 63.661 -0.533 RESID 82 (P): HA 4.461 4.461 4.225 0.236 RESID 82 (P): C 174.589 174.589 175.447 -0.858 RESID 82 (P): CA 63.646 63.646 64.544 -0.898 RESID 82 (P): CB 31.254 31.254 32.118 -0.864 RESID 83 (K): N 114.578 114.578 118.280 -3.702 RESID 83 (K): HA 4.153 4.153 4.302 -0.149 RESID 83 (K): C 175.308 175.308 175.823 -0.515 RESID 83 (K): CA 54.407 54.407 55.058 -0.651 RESID 83 (K): CB 34.418 34.418 34.079 0.339 RESID 83 (K): H 7.356 7.356 7.398 -0.042 RESID 84 (W): N 122.455 122.455 121.002 1.453 RESID 84 (W): HA 4.020 4.020 4.552 -0.532 RESID 84 (W): C 177.636 177.636 176.507 1.129 RESID 84 (W): CA 57.471 57.471 58.358 -0.887 RESID 84 (W): CB 30.318 30.318 30.178 0.140 RESID 84 (W): H 8.050 8.050 8.119 -0.069 RESID 85 (T): N 113.501 113.501 114.515 -1.014 RESID 85 (T): HA 4.573 4.573 4.412 0.161 RESID 85 (T): C 174.757 174.757 174.869 -0.112 RESID 85 (T): CA 62.130 62.130 61.585 0.545 RESID 85 (T): CB 69.107 69.107 69.639 -0.532 RESID 85 (T): H 8.861 8.861 8.429 0.432 RESID 86 (S): N 117.270 117.270 117.897 -0.627 RESID 86 (S): HA 4.741 4.741 4.609 0.132 RESID 86 (S): C 173.457 173.457 174.920 -1.463 RESID 86 (S): CA 56.739 56.739 58.158 -1.419 RESID 86 (S): CB 64.717 64.717 64.324 0.393 RESID 86 (S): H 7.743 7.743 8.266 -0.523 RESID 87 (K): N 120.329 120.329 119.444 0.885 RESID 87 (K): HA 4.229 4.229 4.402 -0.173 RESID 87 (K): CA 57.592 57.592 56.863 0.729 RESID 87 (K): CB 32.123 32.123 32.874 -0.751 RESID 87 (K): H 8.285 8.285 8.349 -0.064 RESID 88 (V): N 117.531 117.531 118.564 -1.033 RESID 88 (V): HA 4.655 4.655 4.738 -0.083 RESID 88 (V): C 174.868 174.868 174.261 0.607 RESID 88 (V): CA 60.095 60.095 60.574 -0.479 RESID 88 (V): CB 33.695 33.695 35.392 -1.698 RESID 88 (V): H 7.428 7.428 7.313 0.115 RESID 89 (V): N 131.452 131.452 126.697 4.755 RESID 89 (V): HA 4.159 4.159 4.345 -0.186 RESID 89 (V): C 175.758 175.758 174.673 1.085 RESID 89 (V): CA 60.721 60.721 60.687 0.034 RESID 89 (V): CB 34.173 34.173 34.613 -0.440 RESID 89 (V): H 8.603 8.603 9.106 -0.503 RESID 90 (T): N 118.206 118.206 116.415 1.791 RESID 90 (T): HA 5.649 5.649 5.368 0.281 RESID 90 (T): C 174.579 174.579 173.682 0.897 RESID 90 (T): CA 58.959 58.959 59.523 -0.564 RESID 90 (T): CB 72.288 72.288 71.787 0.501 RESID 90 (T): H 9.021 9.021 8.332 0.689 RESID 91 (Y): N 118.117 118.117 118.175 -0.058 RESID 91 (Y): HA 5.698 5.698 5.708 -0.010 RESID 91 (Y): C 171.233 171.233 173.110 -1.877 RESID 91 (Y): CA 55.432 55.432 55.297 0.134 RESID 91 (Y): CB 42.260 42.260 41.218 1.042 RESID 91 (Y): H 8.555 8.555 7.980 0.575 RESID 92 (R): N 120.252 120.252 120.128 0.124 RESID 92 (R): HA 4.697 4.697 4.652 0.045 RESID 92 (R): C 173.932 173.932 175.003 -1.071 RESID 92 (R): CA 54.841 54.841 54.428 0.413 RESID 92 (R): CB 34.686 34.686 35.312 -0.626 RESID 92 (R): H 8.520 8.520 8.890 -0.370 RESID 93 (I): N 128.305 128.305 125.054 3.251 RESID 93 (I): HA 4.632 4.632 4.303 0.329 RESID 93 (I): C 175.468 175.468 176.905 -1.437 RESID 93 (I): CA 61.228 61.228 62.444 -1.216 RESID 93 (I): CB 37.225 37.225 38.261 -1.036 RESID 93 (I): H 8.886 8.886 8.746 0.140 RESID 94 (V): N 126.647 126.647 128.363 -1.716 RESID 94 (V): HA 3.996 3.996 4.066 -0.070 RESID 94 (V): C 175.670 175.670 176.240 -0.570 RESID 94 (V): CA 63.414 63.414 64.631 -1.217 RESID 94 (V): CB 33.019 33.019 32.618 0.401 RESID 94 (V): H 9.517 9.517 8.291 1.226 RESID 95 (S): N 113.398 113.398 112.094 1.304 RESID 95 (S): HA 4.701 4.701 4.532 0.169 RESID 95 (S): C 170.684 170.684 172.620 -1.936 RESID 95 (S): CA 56.945 56.945 57.609 -0.664 RESID 95 (S): CB 65.276 65.276 64.641 0.635 RESID 95 (S): H 7.463 7.463 7.633 -0.170 RESID 96 (Y): N 116.512 116.512 119.724 -3.212 RESID 96 (Y): HA 4.264 4.264 4.861 -0.597 RESID 96 (Y): C 174.856 174.856 174.518 0.338 RESID 96 (Y): CA 58.637 58.637 56.480 2.156 RESID 96 (Y): CB 41.163 41.163 39.314 1.849 RESID 96 (Y): H 8.240 8.240 7.970 0.270 RESID 97 (T): CA 57.798 57.798 61.112 -3.314 RESID 97 (T): CB 67.420 67.420 69.742 -2.321 RESID 98 (R): N 128.156 128.156 125.497 2.659 RESID 98 (R): HA 4.325 4.325 4.228 0.097 RESID 98 (R): C 177.625 177.625 176.273 1.352 RESID 98 (R): CA 57.214 57.214 58.371 -1.157 RESID 98 (R): CB 29.480 29.480 29.479 0.001 RESID 98 (R): H 8.914 8.914 8.769 0.145 RESID 99 (D): N 120.592 120.592 117.223 3.369 RESID 99 (D): HA 4.381 4.381 4.635 -0.254 RESID 99 (D): C 175.679 175.679 175.222 0.457 RESID 99 (D): CA 56.436 56.436 55.229 1.207 RESID 99 (D): CB 42.370 42.370 41.392 0.978 RESID 99 (D): H 8.708 8.708 8.153 0.555 RESID 100 (L): N 116.829 116.829 118.889 -2.060 RESID 100 (L): HA 4.956 4.956 4.646 0.310 RESID 100 (L): C 173.335 173.335 173.759 -0.424 RESID 100 (L): CA 51.037 51.037 51.945 -0.908 RESID 100 (L): CB 46.267 46.267 44.743 1.524 RESID 100 (L): H 6.916 6.916 7.391 -0.475 RESID 102 (H): HA 4.175 4.175 4.078 0.097 RESID 102 (H): C 177.649 177.649 177.297 0.352 RESID 102 (H): CA 58.673 58.673 59.390 -0.717 RESID 102 (H): CB 28.434 28.434 30.099 -1.665 RESID 103 (I): N 115.170 115.170 118.579 -3.409 RESID 103 (I): HA 4.173 4.173 3.839 0.334 RESID 103 (I): C 177.214 177.214 177.048 0.166 RESID 103 (I): CA 63.165 63.165 63.494 -0.329 RESID 103 (I): CB 37.765 37.765 37.580 0.185 RESID 103 (I): H 8.234 8.234 8.072 0.162 RESID 104 (T): N 119.374 119.374 117.275 2.099 RESID 104 (T): HA 4.045 4.045 3.953 0.092 RESID 104 (T): C 175.612 175.612 176.245 -0.633 RESID 104 (T): CA 66.568 66.568 67.027 -0.459 RESID 104 (T): CB 68.077 68.077 68.677 -0.600 RESID 104 (T): H 6.947 6.947 7.518 -0.571 RESID 105 (V): N 123.263 123.263 120.659 2.604 RESID 105 (V): HA 3.438 3.438 3.123 0.315 RESID 105 (V): C 177.322 177.322 177.027 0.295 RESID 105 (V): CA 67.947 67.947 65.717 2.230 RESID 105 (V): CB 31.269 31.269 30.895 0.374 RESID 105 (V): H 7.407 7.407 8.075 -0.668 RESID 106 (D): N 119.972 119.972 119.967 0.005 RESID 106 (D): HA 4.322 4.322 4.417 -0.095 RESID 106 (D): C 179.747 179.747 178.205 1.542 RESID 106 (D): CA 58.235 58.235 57.595 0.640 RESID 106 (D): CB 40.362 40.362 41.110 -0.748 RESID 106 (D): H 8.627 8.627 8.018 0.609 RESID 107 (R): N 121.033 121.033 118.651 2.382 RESID 107 (R): HA 4.178 4.178 4.106 0.072 RESID 107 (R): C 179.485 179.485 178.584 0.901 RESID 107 (R): CA 59.580 59.580 58.918 0.662 RESID 107 (R): CB 30.208 30.208 29.722 0.486 RESID 107 (R): H 8.356 8.356 7.985 0.371 RESID 108 (L): N 121.463 121.463 120.956 0.507 RESID 108 (L): HA 4.305 4.305 4.137 0.168 RESID 108 (L): C 178.852 178.852 178.778 0.074 RESID 108 (L): CA 57.882 57.882 57.582 0.300 RESID 108 (L): CB 41.315 41.315 41.502 -0.188 RESID 108 (L): H 8.790 8.790 7.798 0.992 RESID 109 (V): N 120.233 120.233 115.968 4.265 RESID 109 (V): HA 3.400 3.400 3.555 -0.155 RESID 109 (V): C 177.019 177.019 177.515 -0.496 RESID 109 (V): CA 68.046 68.046 66.766 1.280 RESID 109 (V): CB 31.189 31.189 31.206 -0.017 RESID 109 (V): H 8.787 8.787 7.583 1.204 RESID 110 (S): N 112.862 112.862 115.921 -3.059 RESID 110 (S): HA 4.300 4.300 3.845 0.455 RESID 110 (S): C 176.770 176.770 176.663 0.107 RESID 110 (S): CA 61.744 61.744 61.225 0.519 RESID 110 (S): CB 62.742 62.742 62.681 0.061 RESID 110 (S): H 7.605 7.605 7.766 -0.161 RESID 111 (K): N 122.319 122.319 122.004 0.315 RESID 111 (K): HA 4.061 4.061 3.973 0.088 RESID 111 (K): C 178.309 178.309 177.453 0.856 RESID 111 (K): CA 59.814 59.814 59.139 0.675 RESID 111 (K): CB 32.509 32.509 32.492 0.017 RESID 111 (K): H 8.156 8.156 7.866 0.290 RESID 112 (A): N 124.147 124.147 119.381 4.766 RESID 112 (A): HA 4.099 4.099 4.333 -0.234 RESID 112 (A): C 179.445 179.445 179.032 0.413 RESID 112 (A): CA 55.226 55.226 53.874 1.352 RESID 112 (A): CB 19.974 19.974 19.353 0.621 RESID 112 (A): H 8.278 8.278 7.258 1.020 RESID 113 (L): N 116.195 116.195 120.339 -4.144 RESID 113 (L): HA 3.751 3.751 3.956 -0.205 RESID 113 (L): C 179.537 179.537 177.952 1.585 RESID 113 (L): CA 57.744 57.744 57.920 -0.176 RESID 113 (L): CB 40.555 40.555 41.637 -1.082 RESID 113 (L): H 8.021 8.021 8.431 -0.410 RESID 114 (N): N 116.570 116.570 117.732 -1.162 RESID 114 (N): HA 4.546 4.546 4.487 0.059 RESID 114 (N): C 177.136 177.136 177.385 -0.249 RESID 114 (N): CA 55.764 55.764 56.170 -0.406 RESID 114 (N): CB 38.623 38.623 38.194 0.429 RESID 114 (N): H 8.212 8.212 8.201 0.011 RESID 115 (M): N 122.055 122.055 119.247 2.808 RESID 115 (M): HA 4.010 4.010 4.113 -0.103 RESID 115 (M): C 177.681 177.681 177.854 -0.173 RESID 115 (M): CA 59.445 59.445 59.393 0.052 RESID 115 (M): CB 31.616 31.616 32.384 -0.768 RESID 115 (M): H 7.937 7.937 7.754 0.183 RESID 116 (W): N 117.115 117.115 118.403 -1.288 RESID 116 (W): HA 4.518 4.518 4.395 0.123 RESID 116 (W): C 179.054 179.054 178.868 0.186 RESID 116 (W): CA 59.511 59.511 59.093 0.418 RESID 116 (W): CB 30.873 30.873 29.764 1.109 RESID 116 (W): H 6.783 6.783 7.548 -0.765 RESID 117 (G): N 104.511 104.511 106.186 -1.675 RESID 117 (G): C 175.035 175.035 175.349 -0.314 RESID 117 (G): CA 46.997 46.997 46.365 0.632 RESID 117 (G): H 9.302 9.302 8.350 0.952 RESID 118 (K): N 118.580 118.580 120.049 -1.469 RESID 118 (K): HA 4.207 4.207 4.083 0.124 RESID 118 (K): C 177.235 177.235 177.069 0.166 RESID 118 (K): CA 57.891 57.891 58.384 -0.493 RESID 118 (K): CB 31.905 31.905 31.951 -0.046 RESID 118 (K): H 7.940 7.940 8.025 -0.085 RESID 119 (E): N 113.749 113.749 117.138 -3.389 RESID 119 (E): HA 4.838 4.838 4.373 0.465 RESID 119 (E): C 178.024 178.024 175.546 2.478 RESID 119 (E): CA 55.275 55.275 55.941 -0.666 RESID 119 (E): CB 30.686 30.686 29.589 1.097 RESID 119 (E): H 7.763 7.763 7.714 0.049 RESID 120 (I): N 111.144 111.144 112.957 -1.813 RESID 120 (I): HA 5.371 5.371 4.704 0.667 RESID 120 (I): C 174.033 174.033 173.480 0.553 RESID 120 (I): CA 58.454 58.454 57.551 0.903 RESID 120 (I): CB 41.929 41.929 39.322 2.607 RESID 120 (I): H 7.518 7.518 7.593 -0.075 RESID 121 (P): HA 4.662 4.662 4.366 0.296 RESID 121 (P): C 174.784 174.784 176.938 -2.154 RESID 121 (P): CA 62.015 62.015 63.618 -1.603 RESID 121 (P): CB 29.385 29.385 31.723 -2.338 RESID 122 (L): N 121.531 121.531 119.744 1.787 RESID 122 (L): HA 4.339 4.339 4.119 0.220 RESID 122 (L): C 173.977 173.977 176.418 -2.441 RESID 122 (L): CA 54.558 54.558 55.548 -0.990 RESID 122 (L): CB 45.399 45.399 42.723 2.676 RESID 122 (L): H 6.847 6.847 7.650 -0.803 RESID 123 (H): N 121.054 121.054 115.335 5.719 RESID 123 (H): HA 4.607 4.607 4.543 0.064 RESID 123 (H): C 172.820 172.820 172.741 0.079 RESID 123 (H): CA 54.509 54.509 55.413 -0.904 RESID 123 (H): CB 33.110 33.110 32.081 1.029 RESID 123 (H): H 7.760 7.760 7.862 -0.102 RESID 124 (F): N 120.465 120.465 123.341 -2.876 RESID 124 (F): HA 5.834 5.834 5.566 0.268 RESID 124 (F): C 175.677 175.677 175.424 0.253 RESID 124 (F): CA 56.292 56.292 56.514 -0.222 RESID 124 (F): CB 41.822 41.822 41.509 0.313 RESID 124 (F): H 8.306 8.306 8.475 -0.169 RESID 125 (R): N 124.008 124.008 123.983 0.025 RESID 125 (R): HA 4.711 4.711 4.906 -0.195 RESID 125 (R): C 172.901 172.901 175.543 -2.642 RESID 125 (R): CA 54.274 54.274 54.783 -0.509 RESID 125 (R): CB 33.822 33.822 34.121 -0.299 RESID 125 (R): H 8.426 8.426 9.186 -0.760 RESID 126 (K): N 130.004 130.004 125.235 4.769 RESID 126 (K): HA 3.383 3.383 4.195 -0.812 RESID 126 (K): C 176.126 176.126 175.713 0.413 RESID 126 (K): CA 56.181 56.181 55.927 0.254 RESID 126 (K): CB 33.027 33.027 33.020 0.007 RESID 126 (K): H 8.481 8.481 8.558 -0.077 RESID 127 (V): N 125.288 125.288 120.789 4.499 RESID 127 (V): HA 4.505 4.505 4.230 0.275 RESID 127 (V): C 175.565 175.565 175.258 0.307 RESID 127 (V): CA 59.949 59.949 61.767 -1.818 RESID 127 (V): CB 34.362 34.362 32.656 1.706 RESID 127 (V): H 8.721 8.721 7.883 0.838 RESID 128 (V): N 117.467 117.467 119.973 -2.506 RESID 128 (V): HA 4.329 4.329 4.114 0.215 RESID 128 (V): C 174.622 174.622 175.071 -0.449 RESID 128 (V): CA 62.118 62.118 61.518 0.600 RESID 128 (V): CB 32.510 32.510 32.396 0.114 RESID 128 (V): H 8.406 8.406 8.134 0.272 RESID 129 (W): N 119.986 119.986 121.903 -1.917 RESID 129 (W): HA 4.716 4.716 4.917 -0.201 RESID 129 (W): C 174.536 174.536 176.613 -2.077 RESID 129 (W): CA 55.917 55.917 56.502 -0.585 RESID 129 (W): CB 32.014 32.014 29.450 2.564 RESID 129 (W): H 7.435 7.435 7.294 0.141 RESID 130 (G): N 109.900 109.900 113.175 -3.275 RESID 130 (G): C 173.187 173.187 173.163 0.024 RESID 130 (G): CA 44.480 44.480 44.303 0.177 RESID 130 (G): H 8.006 8.006 8.339 -0.333 RESID 131 (T): N 116.142 116.142 112.441 3.701 RESID 131 (T): HA 4.162 4.162 4.472 -0.310 RESID 131 (T): C 172.766 172.766 173.580 -0.814 RESID 131 (T): CA 63.212 63.212 60.955 2.257 RESID 131 (T): CB 69.308 69.308 70.424 -1.116 RESID 131 (T): H 8.233 8.233 8.209 0.024 RESID 132 (A): N 129.807 129.807 124.206 5.601 RESID 132 (A): HA 4.516 4.516 4.637 -0.121 RESID 132 (A): C 175.358 175.358 176.765 -1.407 RESID 132 (A): CA 49.366 49.366 50.451 -1.085 RESID 132 (A): CB 22.798 22.798 21.583 1.215 RESID 132 (A): H 7.962 7.962 8.397 -0.435 RESID 133 (D): N 122.896 122.896 120.292 2.604 RESID 133 (D): HA 4.421 4.421 4.646 -0.225 RESID 133 (D): C 177.314 177.314 177.120 0.194 RESID 133 (D): CA 57.919 57.919 57.378 0.541 RESID 133 (D): CB 40.471 40.471 41.648 -1.177 RESID 133 (D): H 8.251 8.251 8.367 -0.116 RESID 134 (I): N 125.472 125.472 119.974 5.498 RESID 134 (I): HA 4.143 4.143 4.503 -0.360 RESID 134 (I): C 174.201 174.201 174.971 -0.770 RESID 134 (I): CA 61.271 61.271 61.120 0.151 RESID 134 (I): CB 38.710 38.710 39.976 -1.266 RESID 134 (I): H 8.802 8.802 8.229 0.573 RESID 135 (M): N 127.265 127.265 124.660 2.605 RESID 135 (M): HA 5.192 5.192 5.572 -0.380 RESID 135 (M): C 176.206 176.206 175.538 0.668 RESID 135 (M): CA 53.626 53.626 52.196 1.430 RESID 135 (M): CB 32.639 32.639 35.075 -2.436 RESID 135 (M): H 7.418 7.418 8.797 -1.379 RESID 136 (I): N 125.440 125.440 122.516 2.924 RESID 136 (I): HA 5.589 5.589 5.010 0.579 RESID 136 (I): C 175.190 175.190 175.882 -0.692 RESID 136 (I): CA 60.108 60.108 59.132 0.976 RESID 136 (I): CB 40.940 40.940 36.922 4.019 RESID 136 (I): H 9.124 9.124 8.868 0.256 RESID 137 (G): N 112.211 112.211 114.260 -2.049 RESID 137 (G): C 170.855 170.855 172.029 -1.174 RESID 137 (G): CA 45.405 45.405 44.143 1.262 RESID 137 (G): H 8.594 8.594 8.166 0.428 RESID 138 (F): N 119.463 119.463 118.207 1.256 RESID 138 (F): HA 5.496 5.496 5.377 0.119 RESID 138 (F): C 175.186 175.186 174.413 0.773 RESID 138 (F): CA 55.995 55.995 53.743 2.252 RESID 138 (F): CB 41.442 41.442 40.744 0.698 RESID 138 (F): H 7.857 7.857 8.147 -0.290 RESID 139 (A): N 123.914 123.914 125.044 -1.130 RESID 139 (A): HA 4.731 4.731 4.517 0.214 RESID 139 (A): C 174.613 174.613 175.666 -1.053 RESID 139 (A): CA 51.035 51.035 52.461 -1.426 RESID 139 (A): CB 22.472 22.472 20.912 1.560 RESID 139 (A): H 8.955 8.955 9.106 -0.151 RESID 140 (R): N 118.339 118.339 120.240 -1.901 RESID 140 (R): HA 5.106 5.106 4.831 0.275 RESID 140 (R): C 176.201 176.201 178.317 -2.116 RESID 140 (R): CA 54.166 54.166 54.911 -0.745 RESID 140 (R): CB 33.469 33.469 32.604 0.865 RESID 140 (R): H 8.546 8.546 8.448 0.098 RESID 141 (G): N 108.916 108.916 108.640 0.276 RESID 141 (G): C 175.595 175.595 174.889 0.706 RESID 141 (G): CA 46.290 46.290 47.108 -0.818 RESID 141 (G): H 8.989 8.989 9.286 -0.297 RESID 142 (A): N 121.448 121.448 121.251 0.197 RESID 142 (A): HA 4.408 4.408 4.306 0.102 RESID 142 (A): C 177.027 177.027 177.351 -0.324 RESID 142 (A): CA 53.277 53.277 52.392 0.885 RESID 142 (A): CB 17.964 17.964 18.043 -0.079 RESID 142 (A): H 8.642 8.642 8.200 0.442 RESID 143 (H): N 120.356 120.356 115.732 4.624 RESID 143 (H): HA 5.157 5.157 4.595 0.562 RESID 143 (H): C 174.303 174.303 175.787 -1.484 RESID 143 (H): CA 55.453 55.453 55.558 -0.105 RESID 143 (H): CB 27.791 27.791 29.308 -1.516 RESID 143 (H): H 8.990 8.990 8.339 0.651 RESID 144 (G): N 112.517 112.517 107.333 5.184 RESID 144 (G): C 173.758 173.758 173.342 0.416 RESID 144 (G): CA 46.095 46.095 44.700 1.395 RESID 144 (G): H 5.175 5.175 7.842 -2.667 RESID 145 (D): N 117.762 117.762 118.595 -0.833 RESID 145 (D): HA 4.698 4.698 4.688 0.010 RESID 145 (D): C 175.851 175.851 174.963 0.888 RESID 145 (D): CA 51.959 51.959 52.668 -0.709 RESID 145 (D): CB 41.799 41.799 43.171 -1.372 RESID 145 (D): H 7.096 7.096 7.407 -0.311 RESID 146 (S): N 125.540 125.540 115.802 9.738 RESID 146 (S): HA 4.204 4.204 4.239 -0.035 RESID 146 (S): C 172.319 172.319 173.431 -1.112 RESID 146 (S): CA 58.862 58.862 58.612 0.250 RESID 146 (S): CB 62.933 62.933 63.221 -0.288 RESID 146 (S): H 8.261 8.261 8.108 0.152 RESID 147 (Y): N 120.757 120.757 114.840 5.917 RESID 147 (Y): HA 4.822 4.822 4.185 0.637 RESID 147 (Y): C 170.372 170.372 173.789 -3.417 RESID 147 (Y): CA 53.268 53.268 56.416 -3.148 RESID 147 (Y): CB 38.296 38.296 36.559 1.737 RESID 147 (Y): H 7.450 7.450 8.070 -0.620 RESID 148 (P): HA 4.872 4.872 4.244 0.628 RESID 148 (P): C 179.009 179.009 176.422 2.587 RESID 148 (P): CA 63.375 63.375 62.186 1.189 RESID 148 (P): CB 30.909 30.909 32.143 -1.234 RESID 149 (F): N 120.514 120.514 118.547 1.967 RESID 149 (F): C 176.813 176.813 175.805 1.008 RESID 149 (F): CA 58.453 58.453 59.269 -0.816 RESID 149 (F): CB 38.573 38.573 38.489 0.084 RESID 149 (F): H 8.024 8.024 7.477 0.547 RESID 150 (D): N 115.555 115.555 117.399 -1.844 RESID 150 (D): HA 4.839 4.839 4.320 0.519 RESID 150 (D): C 177.007 177.007 175.839 1.168 RESID 150 (D): CA 53.871 53.871 54.732 -0.861 RESID 150 (D): CB 41.936 41.936 39.478 2.458 RESID 150 (D): H 7.511 7.511 7.961 -0.450 RESID 151 (G): N 110.650 110.650 108.979 1.671 RESID 151 (G): C 170.281 170.281 172.261 -1.980 RESID 151 (G): CA 44.398 44.398 44.587 -0.189 RESID 151 (G): H 9.080 9.080 8.271 0.809 RESID 152 (P): HA 4.056 4.056 4.357 -0.301 RESID 152 (P): C 178.300 178.300 176.706 1.594 RESID 152 (P): CA 63.850 63.850 63.286 0.564 RESID 152 (P): CB 31.260 31.260 32.154 -0.893 RESID 153 (G): N 118.783 118.783 111.856 6.927 RESID 153 (G): C 174.098 174.098 173.164 0.934 RESID 153 (G): CA 43.606 43.606 44.481 -0.875 RESID 153 (G): H 11.431 11.431 8.388 3.043 RESID 154 (N): N 120.679 120.679 123.090 -2.411 RESID 154 (N): HA 4.244 4.244 4.464 -0.220 RESID 154 (N): C 174.636 174.636 174.593 0.043 RESID 154 (N): CA 56.668 56.668 54.664 2.004 RESID 154 (N): CB 36.971 36.971 38.627 -1.657 RESID 154 (N): H 9.247 9.247 8.578 0.669 RESID 155 (T): N 118.252 118.252 111.231 7.021 RESID 155 (T): HA 5.577 5.577 3.916 1.661 RESID 155 (T): C 176.596 176.596 173.173 3.423 RESID 155 (T): CA 61.731 61.731 63.003 -1.272 RESID 155 (T): CB 71.325 71.325 68.558 2.767 RESID 155 (T): H 9.501 9.501 8.467 1.034 RESID 156 (L): N 122.598 122.598 121.774 0.824 RESID 156 (L): HA 4.871 4.871 4.933 -0.062 RESID 156 (L): C 175.655 175.655 176.327 -0.672 RESID 156 (L): CA 55.538 55.538 55.759 -0.221 RESID 156 (L): CB 44.511 44.511 43.614 0.897 RESID 156 (L): H 8.492 8.492 8.199 0.293 RESID 157 (A): N 115.389 115.389 116.745 -1.356 RESID 157 (A): HA 5.035 5.035 4.463 0.572 RESID 157 (A): C 175.739 175.739 174.879 0.860 RESID 157 (A): CA 50.939 50.939 51.320 -0.381 RESID 157 (A): CB 22.454 22.454 20.571 1.883 RESID 157 (A): H 7.567 7.567 7.606 -0.039 RESID 158 (H): N 111.900 111.900 118.174 -6.274 RESID 158 (H): HA 4.605 4.605 4.802 -0.197 RESID 158 (H): C 170.186 170.186 172.266 -2.080 RESID 158 (H): CA 56.075 56.075 54.224 1.851 RESID 158 (H): CB 30.186 30.186 31.415 -1.229 RESID 158 (H): H 8.757 8.757 8.045 0.712 RESID 159 (A): N 118.286 118.286 126.537 -8.251 RESID 159 (A): HA 4.654 4.654 3.937 0.717 RESID 159 (A): C 174.036 174.036 175.223 -1.187 RESID 159 (A): CA 51.133 51.133 50.549 0.584 RESID 159 (A): CB 24.037 24.037 21.534 2.503 RESID 159 (A): H 6.110 6.110 8.268 -2.158 RESID 160 (F): N 117.937 117.937 119.081 -1.144 RESID 160 (F): HA 4.503 4.503 4.907 -0.404 RESID 160 (F): C 174.455 174.455 174.473 -0.018 RESID 160 (F): CA 56.813 56.813 54.852 1.961 RESID 160 (F): CB 42.194 42.194 41.327 0.868 RESID 160 (F): H 7.912 7.912 7.658 0.254 RESID 161 (A): N 123.531 123.531 121.136 2.395 RESID 161 (A): HA 4.491 4.491 4.738 -0.247 RESID 161 (A): C 175.503 175.503 175.725 -0.222 RESID 161 (A): CA 50.633 50.633 48.798 1.835 RESID 161 (A): CB 16.556 16.556 20.108 -3.552 RESID 161 (A): H 8.107 8.107 8.480 -0.373 RESID 162 (P): HA 2.910 2.910 3.883 -0.973 RESID 162 (P): C 173.465 173.465 176.002 -2.537 RESID 162 (P): CA 64.257 64.257 62.397 1.860 RESID 162 (P): CB 31.242 31.242 29.594 1.648 RESID 163 (G): N 107.206 107.206 110.561 -3.355 RESID 163 (G): C 172.092 172.092 173.712 -1.620 RESID 163 (G): CA 43.993 43.993 44.891 -0.898 RESID 163 (G): H 5.997 5.997 7.727 -1.730 RESID 165 (G): N 103.110 103.110 108.596 -5.486 RESID 165 (G): C 177.158 177.158 173.762 3.396 RESID 165 (G): CA 44.243 44.243 45.213 -0.970 RESID 165 (G): H 9.145 9.145 8.078 1.067 RESID 166 (L): HA 4.179 4.179 4.338 -0.159 RESID 166 (L): C 176.437 176.437 177.421 -0.984 RESID 166 (L): CA 56.200 56.200 56.145 0.055 RESID 166 (L): CB 41.834 41.834 40.896 0.938 RESID 167 (G): N 103.318 103.318 107.227 -3.909 RESID 167 (G): C 174.803 174.803 175.427 -0.624 RESID 167 (G): CA 47.233 47.233 44.639 2.594 RESID 167 (G): H 7.768 7.768 7.536 0.232 RESID 168 (G): N 121.051 121.051 106.846 14.205 RESID 168 (G): C 172.122 172.122 174.061 -1.939 RESID 168 (G): CA 46.602 46.602 45.529 1.073 RESID 168 (G): H 7.698 7.698 8.513 -0.815 RESID 169 (D): N 123.641 123.641 120.189 3.452 RESID 169 (D): C 173.942 173.942 173.825 0.117 RESID 169 (D): CA 55.842 55.842 53.359 2.483 RESID 169 (D): CB 39.870 39.870 42.680 -2.810 RESID 169 (D): H 8.595 8.595 7.810 0.785 RESID 170 (A): N 119.366 119.366 119.442 -0.076 RESID 170 (A): HA 4.730 4.730 4.424 0.306 RESID 170 (A): C 174.593 174.593 175.167 -0.574 RESID 170 (A): CA 51.124 51.124 50.856 0.268 RESID 170 (A): CB 22.335 22.335 21.437 0.898 RESID 170 (A): H 8.324 8.324 8.422 -0.098 RESID 171 (H): N 120.239 120.239 120.701 -0.462 RESID 171 (H): HA 5.748 5.748 5.633 0.115 RESID 171 (H): C 172.949 172.949 173.951 -1.002 RESID 171 (H): CA 50.724 50.724 53.324 -2.600 RESID 171 (H): CB 34.541 34.541 33.746 0.795 RESID 171 (H): H 8.499 8.499 7.655 0.844 RESID 172 (F): N 121.125 121.125 118.253 2.872 RESID 172 (F): HA 4.528 4.528 4.497 0.031 RESID 172 (F): C 173.875 173.875 173.725 0.150 RESID 172 (F): CA 56.920 56.920 56.932 -0.012 RESID 172 (F): CB 41.903 41.903 42.780 -0.877 RESID 172 (F): H 8.445 8.445 8.226 0.219 RESID 173 (D): N 124.014 124.014 122.511 1.503 RESID 173 (D): HA 3.914 3.914 5.320 -1.406 RESID 173 (D): C 178.613 178.613 177.880 0.733 RESID 173 (D): CA 54.798 54.798 52.934 1.863 RESID 173 (D): CB 40.743 40.743 41.248 -0.505 RESID 173 (D): H 7.927 7.927 8.738 -0.811 RESID 174 (E): N 132.469 132.469 127.205 5.264 RESID 174 (E): C 176.442 176.442 177.226 -0.784 RESID 174 (E): CA 57.184 57.184 58.648 -1.464 RESID 174 (E): CB 30.285 30.285 29.307 0.978 RESID 174 (E): H 9.528 9.528 8.646 0.882 RESID 175 (D): N 117.394 117.394 119.510 -2.116 RESID 175 (D): HA 4.793 4.793 4.576 0.217 RESID 175 (D): C 176.645 176.645 176.206 0.439 RESID 175 (D): CA 55.931 55.931 55.766 0.165 RESID 175 (D): CB 40.141 40.141 41.454 -1.313 RESID 175 (D): H 8.768 8.768 8.617 0.151 RESID 176 (E): N 116.493 116.493 117.437 -0.944 RESID 176 (E): C 175.038 175.038 175.490 -0.452 RESID 176 (E): CA 53.665 53.665 55.476 -1.811 RESID 176 (E): CB 26.223 26.223 31.093 -4.870 RESID 176 (E): H 7.159 7.159 7.793 -0.634 RESID 177 (R): N 122.186 122.186 119.344 2.842 RESID 177 (R): HA 4.689 4.689 4.341 0.348 RESID 177 (R): C 174.482 174.482 174.562 -0.080 RESID 177 (R): CA 53.687 53.687 55.347 -1.660 RESID 177 (R): CB 29.084 29.084 31.146 -2.062 RESID 177 (R): H 7.560 7.560 8.197 -0.637 RESID 178 (W): N 129.179 129.179 125.443 3.736 RESID 178 (W): HA 5.100 5.100 5.437 -0.337 RESID 178 (W): C 176.298 176.298 176.101 0.197 RESID 178 (W): CA 56.813 56.813 56.011 0.802 RESID 178 (W): CB 31.197 31.197 31.631 -0.434 RESID 178 (W): H 8.807 8.807 8.570 0.237 RESID 179 (T): N 112.792 112.792 111.431 1.361 RESID 179 (T): HA 4.985 4.985 4.796 0.189 RESID 179 (T): C 172.765 172.765 172.470 0.295 RESID 179 (T): CA 59.106 59.106 60.389 -1.283 RESID 179 (T): CB 71.786 71.786 72.219 -0.433 RESID 179 (T): H 8.974 8.974 8.429 0.545 RESID 180 (D): N 122.074 122.074 121.363 0.711 RESID 180 (D): HA 4.463 4.463 5.258 -0.795 RESID 180 (D): C 176.366 176.366 178.028 -1.662 RESID 180 (D): CA 53.043 53.043 55.612 -2.569 RESID 180 (D): CB 41.728 41.728 42.784 -1.056 RESID 180 (D): H 8.485 8.485 8.470 0.015 RESID 181 (G): N 110.123 110.123 107.822 2.301 RESID 181 (G): C 174.325 174.325 175.194 -0.869 RESID 181 (G): CA 47.661 47.661 46.094 1.567 RESID 181 (G): H 8.569 8.569 8.065 0.504 RESID 182 (S): N 115.562 115.562 114.268 1.294 RESID 182 (S): HA 4.519 4.519 4.561 -0.042 RESID 182 (S): C 173.783 173.783 174.026 -0.243 RESID 182 (S): CA 57.965 57.965 57.924 0.041 RESID 182 (S): CB 64.166 64.166 63.939 0.227 RESID 182 (S): H 8.160 8.160 7.841 0.319 RESID 183 (S): N 117.153 117.153 115.308 1.845 RESID 183 (S): HA 4.275 4.275 4.207 0.068 RESID 183 (S): C 173.333 173.333 174.263 -0.930 RESID 183 (S): CA 59.902 59.902 59.145 0.757 RESID 183 (S): CB 64.941 64.941 61.865 3.076 RESID 183 (S): H 7.796 7.796 8.215 -0.419 RESID 184 (L): N 122.351 122.351 120.082 2.269 RESID 184 (L): HA 4.392 4.392 4.269 0.123 RESID 184 (L): C 176.250 176.250 177.136 -0.886 RESID 184 (L): CA 55.575 55.575 55.882 -0.307 RESID 184 (L): CB 42.081 42.081 42.173 -0.092 RESID 184 (L): H 8.092 8.092 8.363 -0.271 RESID 185 (G): N 108.871 108.871 106.117 2.754 RESID 185 (G): C 172.375 172.375 173.876 -1.501 RESID 185 (G): CA 44.380 44.380 44.724 -0.344 RESID 185 (G): H 7.960 7.960 7.488 0.472 RESID 186 (I): N 123.096 123.096 123.059 0.037 RESID 186 (I): HA 3.841 3.841 4.129 -0.288 RESID 186 (I): C 175.350 175.350 175.601 -0.251 RESID 186 (I): CA 58.401 58.401 58.814 -0.413 RESID 186 (I): CB 35.456 35.456 35.132 0.324 RESID 186 (I): H 8.893 8.893 7.927 0.966 RESID 187 (N): N 127.167 127.167 127.085 0.082 RESID 187 (N): HA 4.353 4.353 4.871 -0.518 RESID 187 (N): C 175.849 175.849 176.880 -1.031 RESID 187 (N): CA 55.714 55.714 54.059 1.655 RESID 187 (N): CB 39.130 39.130 38.676 0.454 RESID 187 (N): H 8.580 8.580 8.170 0.410 RESID 188 (F): N 129.985 129.985 127.926 2.059 RESID 188 (F): HA 4.573 4.573 4.271 0.302 RESID 188 (F): C 175.578 175.578 177.172 -1.594 RESID 188 (F): CA 61.728 61.728 61.894 -0.166 RESID 188 (F): CB 39.432 39.432 39.509 -0.077 RESID 188 (F): H 9.361 9.361 9.645 -0.284 RESID 189 (L): N 119.113 119.113 119.518 -0.405 RESID 189 (L): HA 3.801 3.801 4.140 -0.339 RESID 189 (L): C 179.601 179.601 178.927 0.674 RESID 189 (L): CA 58.509 58.509 58.521 -0.012 RESID 189 (L): CB 39.877 39.877 41.225 -1.348 RESID 189 (L): H 8.562 8.562 7.976 0.586 RESID 190 (Y): HA 3.917 3.917 3.929 -0.012 RESID 190 (Y): C 177.621 177.621 178.572 -0.951 RESID 190 (Y): CA 60.808 60.808 60.816 -0.008 RESID 190 (Y): CB 39.769 39.769 37.211 2.558 RESID 191 (A): N 120.352 120.352 121.904 -1.552 RESID 191 (A): HA 4.315 4.315 4.038 0.277 RESID 191 (A): C 180.252 180.252 178.933 1.319 RESID 191 (A): CA 55.182 55.182 54.892 0.289 RESID 191 (A): CB 19.142 19.142 18.282 0.860 RESID 191 (A): H 7.993 7.993 9.072 -1.079 RESID 192 (A): N 121.409 121.409 120.623 0.786 RESID 192 (A): HA 4.057 4.057 4.138 -0.081 RESID 192 (A): C 178.575 178.575 179.229 -0.654 RESID 192 (A): CA 55.185 55.185 55.896 -0.711 RESID 192 (A): CB 16.198 16.198 17.881 -1.683 RESID 192 (A): H 9.297 9.297 8.005 1.292 RESID 193 (T): N 116.996 116.996 114.341 2.655 RESID 193 (T): HA 3.833 3.833 4.169 -0.336 RESID 193 (T): CA 69.138 69.138 67.218 1.920 RESID 193 (T): CB 67.365 67.365 68.182 -0.817 RESID 193 (T): H 8.226 8.226 7.767 0.459 RESID 194 (H): N 120.296 120.296 121.686 -1.390 RESID 194 (H): HA 4.236 4.236 4.062 0.174 RESID 194 (H): C 175.962 175.962 176.982 -1.020 RESID 194 (H): CA 59.747 59.747 58.365 1.382 RESID 194 (H): CB 27.919 27.919 29.880 -1.961 RESID 194 (H): H 7.782 7.782 7.713 0.069 RESID 195 (A): N 121.290 121.290 122.737 -1.447 RESID 195 (A): HA 4.156 4.156 3.977 0.179 RESID 195 (A): CA 55.964 55.964 54.900 1.064 RESID 195 (A): CB 18.710 18.710 18.651 0.059 RESID 195 (A): H 8.690 8.690 8.352 0.338 RESID 196 (L): N 114.899 114.899 118.414 -3.515 RESID 196 (L): HA 4.170 4.170 4.085 0.085 RESID 196 (L): C 177.946 177.946 179.931 -1.985 RESID 196 (L): CA 56.228 56.228 57.528 -1.300 RESID 196 (L): CB 39.776 39.776 40.902 -1.126 RESID 196 (L): H 8.715 8.715 8.987 -0.272 RESID 197 (G): N 107.901 107.901 106.105 1.796 RESID 197 (G): C 178.641 178.641 175.181 3.460 RESID 197 (G): CA 47.567 47.567 46.979 0.588 RESID 197 (G): H 7.546 7.546 8.178 -0.632 RESID 198 (H): N 122.017 122.017 119.432 2.585 RESID 198 (H): HA 4.857 4.857 4.447 0.410 RESID 198 (H): C 179.874 179.874 178.209 1.665 RESID 198 (H): CA 58.522 58.522 58.321 0.201 RESID 198 (H): CB 27.546 27.546 29.537 -1.991 RESID 198 (H): H 7.196 7.196 7.312 -0.116 RESID 199 (S): N 118.486 118.486 115.050 3.436 RESID 199 (S): HA 4.490 4.490 4.596 -0.106 RESID 199 (S): C 174.493 174.493 175.571 -1.078 RESID 199 (S): CA 58.173 58.173 60.870 -2.697 RESID 199 (S): CB 63.589 63.589 63.271 0.318 RESID 199 (S): H 7.884 7.884 7.926 -0.042 RESID 200 (L): N 114.686 114.686 117.898 -3.212 RESID 200 (L): C 177.720 177.720 177.389 0.331 RESID 200 (L): CA 54.837 54.837 54.603 0.234 RESID 200 (L): CB 42.357 42.357 41.952 0.405 RESID 200 (L): H 7.108 7.108 7.071 0.037 RESID 201 (G): N 108.363 108.363 106.657 1.706 RESID 201 (G): C 174.008 174.008 174.823 -0.815 RESID 201 (G): CA 44.414 44.414 45.546 -1.132 RESID 201 (G): H 8.195 8.195 7.476 0.719 RESID 202 (M): N 119.635 119.635 121.678 -2.043 RESID 202 (M): HA 4.473 4.473 4.391 0.082 RESID 202 (M): C 176.593 176.593 175.275 1.318 RESID 202 (M): CA 54.500 54.500 55.677 -1.177 RESID 202 (M): CB 32.161 32.161 33.350 -1.189 RESID 202 (M): H 8.182 8.182 7.293 0.889 RESID 203 (G): N 109.749 109.749 113.492 -3.743 RESID 203 (G): C 174.042 174.042 173.488 0.554 RESID 203 (G): CA 43.004 43.004 43.491 -0.487 RESID 203 (G): H 8.405 8.405 8.445 -0.040 RESID 204 (H): N 115.732 115.732 118.650 -2.918 RESID 204 (H): HA 5.400 5.400 4.429 0.971 RESID 204 (H): C 174.430 174.430 174.640 -0.210 RESID 204 (H): CA 54.814 54.814 56.735 -1.921 RESID 204 (H): CB 29.826 29.826 30.227 -0.401 RESID 204 (H): H 8.364 8.364 8.540 -0.176 RESID 205 (S): N 115.484 115.484 116.319 -0.835 RESID 205 (S): HA 4.766 4.766 4.708 0.058 RESID 205 (S): C 173.611 173.611 174.804 -1.193 RESID 205 (S): CA 54.729 54.729 57.618 -2.889 RESID 205 (S): CB 65.855 65.855 65.766 0.089 RESID 205 (S): H 7.231 7.231 8.346 -1.115 RESID 206 (S): N 119.263 119.263 117.789 1.474 RESID 206 (S): HA 3.701 3.701 4.563 -0.862 RESID 206 (S): C 173.635 173.635 174.112 -0.477 RESID 206 (S): CA 63.846 63.846 59.188 4.658 RESID 206 (S): CB 63.764 63.764 63.880 -0.116 RESID 206 (S): H 8.289 8.289 8.714 -0.425 RESID 207 (D): N 126.646 126.646 122.973 3.673 RESID 207 (D): HA 4.929 4.929 4.694 0.235 RESID 207 (D): C 174.614 174.614 175.351 -0.737 RESID 207 (D): CA 51.272 51.272 52.750 -1.478 RESID 207 (D): CB 41.288 41.288 42.306 -1.018 RESID 207 (D): H 8.541 8.541 7.964 0.577 RESID 208 (P): HA 3.787 3.787 3.389 0.398 RESID 208 (P): C 177.467 177.467 175.519 1.948 RESID 208 (P): CA 62.836 62.836 63.914 -1.078 RESID 208 (P): CB 31.597 31.597 31.641 -0.044 RESID 209 (N): N 116.020 116.020 114.056 1.964 RESID 209 (N): HA 4.641 4.641 4.672 -0.031 RESID 209 (N): C 174.695 174.695 174.355 0.340 RESID 209 (N): CA 53.220 53.220 51.194 2.026 RESID 209 (N): CB 39.110 39.110 38.371 0.739 RESID 209 (N): H 8.350 8.350 7.825 0.525 RESID 210 (A): N 124.892 124.892 122.687 2.205 RESID 210 (A): HA 4.095 4.095 4.400 -0.305 RESID 210 (A): C 179.495 179.495 178.211 1.284 RESID 210 (A): CA 52.054 52.054 50.781 1.273 RESID 210 (A): CB 19.199 19.199 21.075 -1.876 RESID 210 (A): H 8.193 8.193 7.074 1.119 RESID 211 (V): N 130.402 130.402 122.231 8.171 RESID 211 (V): HA 4.263 4.263 3.785 0.478 RESID 211 (V): C 179.408 179.408 176.452 2.956 RESID 211 (V): CA 65.052 65.052 64.860 0.192 RESID 211 (V): CB 30.983 30.983 32.027 -1.044 RESID 211 (V): H 11.592 11.592 8.779 2.813 RESID 212 (M): N 113.285 113.285 114.040 -0.755 RESID 212 (M): C 176.996 176.996 174.809 2.187 RESID 212 (M): CA 53.614 53.614 54.541 -0.927 RESID 212 (M): CB 26.975 26.975 31.189 -4.214 RESID 212 (M): H 7.724 7.724 7.545 0.179 RESID 213 (Y): N 129.919 129.919 123.855 6.064 RESID 213 (Y): HA 5.696 5.696 4.464 1.232 RESID 213 (Y): C 178.411 178.411 175.048 3.363 RESID 213 (Y): CA 57.131 57.131 57.150 -0.019 RESID 213 (Y): CB 39.167 39.167 38.456 0.710 RESID 213 (Y): H 7.902 7.902 7.295 0.607 RESID 214 (P): HA 3.475 3.475 4.440 -0.965 RESID 214 (P): C 177.694 177.694 176.717 0.977 RESID 214 (P): CA 66.028 66.028 64.073 1.956 RESID 214 (P): CB 32.823 32.823 31.563 1.260 RESID 215 (T): N 104.450 104.450 115.956 -11.506 RESID 215 (T): HA 4.444 4.444 4.265 0.179 RESID 215 (T): C 173.429 173.429 173.125 0.304 RESID 215 (T): CA 60.528 60.528 61.403 -0.875 RESID 215 (T): CB 69.614 69.614 67.342 2.272 RESID 215 (T): H 6.407 6.407 7.423 -1.016 RESID 216 (Y): N 124.618 124.618 125.477 -0.859 RESID 216 (Y): HA 4.232 4.232 4.414 -0.182 RESID 216 (Y): C 175.669 175.669 174.770 0.899 RESID 216 (Y): CA 58.587 58.587 58.576 0.011 RESID 216 (Y): CB 40.891 40.891 38.473 2.418 RESID 216 (Y): H 8.331 8.331 7.955 0.376 RESID 217 (G): N 116.089 116.089 115.667 0.422 RESID 217 (G): C 173.560 173.560 174.043 -0.483 RESID 217 (G): CA 45.318 45.318 44.780 0.538 RESID 217 (G): H 7.695 7.695 8.647 -0.952 RESID 218 (N): N 120.167 120.167 121.276 -1.109 RESID 218 (N): HA 4.666 4.666 4.616 0.050 RESID 218 (N): C 175.343 175.343 176.257 -0.914 RESID 218 (N): CA 53.615 53.615 53.907 -0.292 RESID 218 (N): CB 38.546 38.546 38.562 -0.016 RESID 218 (N): H 8.237 8.237 8.314 -0.077 RESID 219 (G): N 109.322 109.322 106.730 2.592 RESID 219 (G): C 172.842 172.842 174.207 -1.365 RESID 219 (G): CA 44.718 44.718 45.105 -0.387 RESID 219 (G): H 8.027 8.027 8.442 -0.415 RESID 220 (D): N 123.006 123.006 124.272 -1.266 RESID 220 (D): H 8.273 8.273 8.248 0.025 RESID 221 (P): C 177.138 177.138 177.089 0.049 RESID 221 (P): CA 57.063 57.063 62.525 -5.462 RESID 221 (P): CB 31.696 31.696 32.835 -1.139 RESID 222 (Q): N 116.718 116.718 118.507 -1.789 RESID 222 (Q): HA 4.336 4.336 4.165 0.171 RESID 222 (Q): C 176.321 176.321 177.976 -1.655 RESID 222 (Q): CA 57.143 57.143 58.402 -1.259 RESID 222 (Q): CB 29.497 29.497 29.021 0.476 RESID 222 (Q): H 8.240 8.240 8.652 -0.412 RESID 223 (N): N 118.368 118.368 116.012 2.356 RESID 223 (N): HA 4.916 4.916 4.804 0.112 RESID 223 (N): C 173.271 173.271 174.937 -1.666 RESID 223 (N): CA 52.596 52.596 53.026 -0.430 RESID 223 (N): CB 39.215 39.215 39.942 -0.727 RESID 223 (N): H 7.946 7.946 8.233 -0.287 RESID 224 (F): N 118.429 118.429 118.173 0.256 RESID 224 (F): HA 4.451 4.451 4.274 0.177 RESID 224 (F): C 172.897 172.897 173.290 -0.393 RESID 224 (F): CA 58.409 58.409 57.913 0.496 RESID 224 (F): CB 39.701 39.701 38.671 1.030 RESID 224 (F): H 6.992 6.992 7.806 -0.814 RESID 225 (K): N 121.714 121.714 123.831 -2.117 RESID 225 (K): HA 4.430 4.430 3.819 0.611 RESID 225 (K): C 174.664 174.664 174.270 0.394 RESID 225 (K): CA 54.312 54.312 53.678 0.634 RESID 225 (K): CB 34.727 34.727 34.052 0.675 RESID 225 (K): H 7.709 7.709 8.025 -0.316 RESID 226 (L): N 119.026 119.026 120.729 -1.703 RESID 226 (L): HA 4.140 4.140 4.068 0.072 RESID 226 (L): C 177.495 177.495 177.240 0.255 RESID 226 (L): CA 55.599 55.599 55.340 0.259 RESID 226 (L): CB 41.281 41.281 41.712 -0.431 RESID 226 (L): H 8.015 8.015 8.097 -0.082 RESID 227 (S): N 120.320 120.320 116.497 3.823 RESID 227 (S): HA 4.600 4.600 4.514 0.085 RESID 227 (S): C 175.492 175.492 175.558 -0.066 RESID 227 (S): CA 57.239 57.239 57.208 0.031 RESID 227 (S): CB 66.278 66.278 65.433 0.845 RESID 227 (S): H 9.654 9.654 8.276 1.378 RESID 228 (Q): N 127.511 127.511 124.876 2.635 RESID 228 (Q): HA 4.694 4.694 3.943 0.751 RESID 228 (Q): H 8.248 8.248 8.753 -0.505 RESID 229 (D): N 124.358 124.358 118.487 5.871 RESID 229 (D): HA 4.374 4.374 4.359 0.015 RESID 229 (D): C 178.793 178.793 178.438 0.355 RESID 229 (D): CA 58.142 58.142 57.627 0.515 RESID 229 (D): CB 43.242 43.242 40.305 2.937 RESID 229 (D): H 8.138 8.138 8.591 -0.453 RESID 230 (D): N 119.694 119.694 120.177 -0.483 RESID 230 (D): HA 4.422 4.422 4.526 -0.104 RESID 230 (D): C 177.736 177.736 178.357 -0.621 RESID 230 (D): CA 57.922 57.922 56.832 1.090 RESID 230 (D): CB 43.236 43.236 40.902 2.334 RESID 230 (D): H 7.393 7.393 7.612 -0.219 RESID 231 (I): N 120.364 120.364 119.735 0.629 RESID 231 (I): HA 3.665 3.665 3.731 -0.066 RESID 231 (I): C 177.631 177.631 177.918 -0.287 RESID 231 (I): CA 65.499 65.499 65.349 0.150 RESID 231 (I): CB 38.513 38.513 38.069 0.445 RESID 231 (I): H 8.115 8.115 7.873 0.242 RESID 232 (K): N 119.156 119.156 119.751 -0.595 RESID 232 (K): HA 4.114 4.114 4.053 0.061 RESID 232 (K): C 180.574 180.574 178.967 1.607 RESID 232 (K): CA 59.560 59.560 59.644 -0.084 RESID 232 (K): CB 31.797 31.797 31.793 0.004 RESID 232 (K): H 8.607 8.607 8.225 0.382 RESID 233 (G): N 106.425 106.425 108.138 -1.713 RESID 233 (G): C 176.098 176.098 175.892 0.206 RESID 233 (G): CA 47.637 47.637 46.808 0.829 RESID 233 (G): H 8.075 8.075 7.890 0.185 RESID 234 (I): N 125.119 125.119 121.602 3.517 RESID 234 (I): C 178.231 178.231 177.166 1.065 RESID 234 (I): CA 61.593 61.593 63.378 -1.785 RESID 234 (I): CB 37.546 37.546 38.265 -0.719 RESID 234 (I): H 8.539 8.539 7.590 0.949 RESID 235 (Q): N 122.877 122.877 118.791 4.086 RESID 235 (Q): HA 4.357 4.357 4.083 0.274 RESID 235 (Q): C 180.105 180.105 178.305 1.800 RESID 235 (Q): CA 57.887 57.887 59.397 -1.510 RESID 235 (Q): CB 27.537 27.537 28.434 -0.897 RESID 235 (Q): H 8.296 8.296 8.029 0.267 RESID 236 (K): N 123.678 123.678 118.870 4.808 RESID 236 (K): HA 4.082 4.082 4.343 -0.261 RESID 236 (K): C 178.169 178.169 177.364 0.805 RESID 236 (K): CA 59.376 59.376 58.475 0.901 RESID 236 (K): CB 31.978 31.978 31.781 0.197 RESID 236 (K): H 8.024 8.024 7.573 0.451 RESID 237 (L): N 116.873 116.873 119.802 -2.929 RESID 237 (L): HA 3.987 3.987 4.341 -0.354 RESID 237 (L): C 177.893 177.893 178.096 -0.203 RESID 237 (L): CA 57.439 57.439 56.801 0.638 RESID 237 (L): CB 43.613 43.613 43.166 0.447 RESID 237 (L): H 6.888 6.888 7.661 -0.773 RESID 238 (Y): N 112.237 112.237 117.585 -5.348 RESID 238 (Y): HA 4.651 4.651 4.513 0.138 RESID 238 (Y): C 176.082 176.082 176.912 -0.830 RESID 238 (Y): CA 59.636 59.636 60.414 -0.778 RESID 238 (Y): CB 41.398 41.398 40.043 1.355 RESID 238 (Y): H 7.445 7.445 8.875 -1.430 RESID 239 (G): N 110.906 110.906 105.872 5.034 RESID 239 (G): C 171.269 171.269 172.651 -1.382 RESID 239 (G): CA 43.886 43.886 45.169 -1.283 RESID 239 (G): H 8.443 8.443 7.985 0.458 RESID 240 (K): N 114.281 114.281 122.552 -8.271 RESID 240 (K): HA 4.738 4.738 4.547 0.191 RESID 240 (K): C 177.527 177.527 175.132 2.395 RESID 240 (K): CA 54.958 54.958 55.977 -1.019 RESID 240 (K): CB 34.275 34.275 32.577 1.698 RESID 240 (K): H 7.873 7.873 8.499 -0.626 RESID 241 (R): N 123.758 123.758 124.015 -0.257 RESID 241 (R): HA 3.997 3.997 4.527 -0.530 RESID 241 (R): C 176.026 176.026 174.034 1.992 RESID 241 (R): CA 57.492 57.492 55.226 2.266 RESID 241 (R): CB 30.371 30.371 32.960 -2.589 RESID 241 (R): H 7.742 7.742 8.475 -0.733 RESID 246 (K): HA 4.340 4.340 4.639 -0.299 RESID 246 (K): C 175.403 175.403 175.115 0.288 RESID 246 (K): CA 56.509 56.509 55.529 0.980 RESID 246 (K): CB 32.858 32.858 33.463 -0.605 N HA C CA CB H RESID 3 (E): -1.965 -0.535 -1.354 -0.494 -0.082 -0.364 RESID 4 (A): -0.696 0.305 -1.792 0.126 0.873 -0.623 RESID 5 (G): 0.113 ----- -0.584 1.484 ----- -0.312 RESID 6 (G): 0.764 ----- 0.295 -0.043 ----- 0.473 RESID 7 (M): -0.879 0.220 -0.467 -1.303 -0.761 0.198 RESID 8 (S): 3.519 -0.529 -0.260 1.205 0.608 0.572 RESID 9 (E): 0.209 0.208 -0.169 0.078 -0.519 0.018 RESID 10 (L): 1.620 ----- 0.138 -0.724 -0.154 -0.079 RESID 11 (Q): 1.115 0.163 -0.112 -0.481 -0.482 0.025 RESID 12 (W): 1.074 0.027 0.839 0.364 -0.366 0.422 RESID 13 (E): 2.943 ----- 0.323 0.345 -0.361 0.074 RESID 14 (Q): 1.121 0.246 1.103 0.023 -0.435 -0.303 RESID 15 (A): 1.638 0.547 0.242 -0.162 0.715 0.881 RESID 16 (Q): -0.671 -0.159 0.151 1.111 -0.201 0.848 RESID 17 (D): 0.720 0.100 -1.239 0.741 0.748 -0.088 RESID 18 (Y): 3.284 -0.031 0.430 2.311 1.805 -0.076 RESID 19 (L): -1.009 0.295 3.155 0.523 -1.102 0.804 RESID 20 (K): 7.592 0.061 0.579 0.808 0.255 1.432 RESID 21 (R): -0.156 -0.611 0.221 1.466 -0.006 0.733 RESID 22 (F): -9.017 0.966 0.295 -3.843 -0.067 0.503 RESID 23 (Y): 1.052 ----- -1.915 3.146 2.401 0.444 RESID 24 (L): -0.745 0.191 0.629 1.045 -4.327 -0.157 RESID 25 (Y): -3.349 -0.185 -0.970 0.319 1.146 -0.668 RESID 26 (D): 1.111 -0.617 -1.060 -0.889 -0.537 0.165 RESID 27 (S): ----- ----- -1.209 -1.099 -0.207 ----- RESID 28 (E): -0.116 0.111 -0.434 -0.945 0.276 -0.339 RESID 29 (T): 0.858 0.010 0.199 -1.573 0.301 -0.054 RESID 30 (K): ----- 0.213 ----- ----- ----- 0.615 RESID 31 (N): ----- -0.300 ----- ----- -1.480 ----- RESID 32 (A): 3.133 0.080 -0.178 -0.836 -0.285 -0.127 RESID 33 (N): 0.876 -0.045 -0.844 -0.293 0.513 -0.153 RESID 34 (S): 1.505 0.261 -0.818 -1.089 1.175 -0.409 RESID 35 (L): 2.873 -0.465 0.020 0.090 -1.209 0.669 RESID 36 (E): 0.282 -0.030 -0.707 0.187 0.214 0.407 RESID 37 (A): -1.396 0.145 2.250 0.302 -0.096 0.261 RESID 38 (K): -0.790 0.186 -1.009 -1.400 -0.894 0.108 RESID 39 (L): 3.511 -0.055 0.049 0.046 -0.849 0.141 RESID 40 (K): -1.679 0.685 0.557 0.460 -0.635 0.013 RESID 41 (E): 2.846 0.055 0.125 0.807 0.859 0.011 RESID 42 (M): 4.252 -0.145 0.083 1.189 -1.990 0.201 RESID 43 (Q): 1.803 -0.179 -1.248 1.257 -1.139 1.303 RESID 44 (K): -0.257 -0.155 0.806 1.211 0.250 1.002 RESID 45 (F): 3.384 -0.369 1.416 2.354 0.454 0.719 RESID 46 (F): -2.181 0.158 -2.132 1.286 -0.703 -0.148 RESID 47 (G): 3.061 ----- 0.620 1.672 ----- -0.497 RESID 48 (L): 2.687 0.249 -1.843 -1.587 0.536 1.153 RESID 49 (P): ----- -0.149 0.094 -0.254 -0.810 ----- RESID 50 (I): 9.022 0.099 0.980 -1.144 -0.715 0.746 RESID 51 (T): -6.078 0.162 1.154 0.345 1.289 0.149 RESID 52 (G): -0.644 ----- -3.128 1.103 ----- 0.699 RESID 53 (M): -1.184 -0.565 0.257 -0.831 -0.957 0.689 RESID 54 (L): 0.583 -0.514 1.099 -0.087 -0.870 -0.334 RESID 55 (N): -2.686 0.187 0.899 -1.167 1.839 -1.498 RESID 56 (S): 4.514 0.264 -0.124 -1.265 -0.006 0.261 RESID 57 (R): 3.173 -0.408 0.535 0.171 -0.768 -0.518 RESID 58 (V): -2.897 -0.196 -0.485 -0.206 0.794 -0.009 RESID 59 (I): 1.706 -0.175 -0.720 0.444 0.049 -0.585 RESID 60 (E): -1.070 -0.231 0.689 -0.616 -0.045 0.341 RESID 61 (I): 0.595 -0.498 1.887 0.678 -1.296 -0.223 RESID 62 (M): 3.421 -0.796 -1.724 1.539 -1.275 0.469 RESID 63 (Q): 1.145 0.013 0.171 -0.438 0.028 -0.151 RESID 64 (K): 0.069 0.087 -0.187 1.274 -0.973 0.155 RESID 65 (P): ----- -2.147 0.393 -0.447 -0.562 ----- RESID 66 (R): -9.697 -0.273 0.111 -1.886 2.655 -0.458 RESID 67 (C): 4.312 -0.313 0.301 1.700 -1.404 -0.472 RESID 68 (G): 3.143 ----- -0.679 1.811 ----- 0.530 RESID 69 (V): 5.755 -0.471 -0.844 2.795 0.478 1.619 RESID 70 (P): ----- -0.052 -1.342 0.650 -0.775 ----- RESID 71 (D): 1.241 -0.510 -0.086 1.107 -1.874 -0.640 RESID 72 (V): -3.108 -0.158 -0.073 -1.302 -0.727 -1.074 RESID 73 (A): -1.679 -0.453 1.194 0.564 -1.380 0.059 RESID 74 (E): 2.274 -0.472 0.985 0.407 -1.997 -0.065 RESID 75 (Y): 0.889 0.328 0.929 -0.798 -0.045 -0.728 RESID 76 (S): 3.696 -0.337 0.077 -0.246 0.918 -0.473 RESID 77 (L): -1.208 0.290 -0.022 0.798 2.140 -0.291 RESID 78 (F): -4.475 0.454 -0.880 0.136 1.754 0.563 RESID 79 (P): ----- -0.003 0.036 1.651 -0.916 ----- RESID 80 (N): -1.756 0.149 -0.611 -1.212 2.447 -0.473 RESID 81 (S): ----- 0.396 ----- -1.891 -0.533 ----- RESID 82 (P): ----- 0.236 -0.858 -0.898 -0.864 ----- RESID 83 (K): -3.702 -0.149 -0.515 -0.651 0.339 -0.042 RESID 84 (W): 1.453 -0.532 1.129 -0.887 0.140 -0.069 RESID 85 (T): -1.014 0.161 -0.112 0.545 -0.532 0.432 RESID 86 (S): -0.627 0.132 -1.463 -1.419 0.393 -0.523 RESID 87 (K): 0.885 -0.173 ----- 0.729 -0.751 -0.064 RESID 88 (V): -1.033 -0.083 0.607 -0.479 -1.698 0.115 RESID 89 (V): 4.755 -0.186 1.085 0.034 -0.440 -0.503 RESID 90 (T): 1.791 0.281 0.897 -0.564 0.501 0.689 RESID 91 (Y): -0.058 -0.010 -1.877 0.134 1.042 0.575 RESID 92 (R): 0.124 0.045 -1.071 0.413 -0.626 -0.370 RESID 93 (I): 3.251 0.329 -1.437 -1.216 -1.036 0.140 RESID 94 (V): -1.716 -0.070 -0.570 -1.217 0.401 1.226 RESID 95 (S): 1.304 0.169 -1.936 -0.664 0.635 -0.170 RESID 96 (Y): -3.212 -0.597 0.338 2.156 1.849 0.270 RESID 97 (T): ----- ----- ----- -3.314 -2.321 ----- RESID 98 (R): 2.659 0.097 1.352 -1.157 0.001 0.145 RESID 99 (D): 3.369 -0.254 0.457 1.207 0.978 0.555 RESID 100 (L): -2.060 0.310 -0.424 -0.908 1.524 -0.475 RESID 102 (H): ----- 0.097 0.352 -0.717 -1.665 ----- RESID 103 (I): -3.409 0.334 0.166 -0.329 0.185 0.162 RESID 104 (T): 2.099 0.092 -0.633 -0.459 -0.600 -0.571 RESID 105 (V): 2.604 0.315 0.295 2.230 0.374 -0.668 RESID 106 (D): 0.005 -0.095 1.542 0.640 -0.748 0.609 RESID 107 (R): 2.382 0.072 0.901 0.662 0.486 0.371 RESID 108 (L): 0.507 0.168 0.074 0.300 -0.188 0.992 RESID 109 (V): 4.265 -0.155 -0.496 1.280 -0.017 1.204 RESID 110 (S): -3.059 0.455 0.107 0.519 0.061 -0.161 RESID 111 (K): 0.315 0.088 0.856 0.675 0.017 0.290 RESID 112 (A): 4.766 -0.234 0.413 1.352 0.621 1.020 RESID 113 (L): -4.144 -0.205 1.585 -0.176 -1.082 -0.410 RESID 114 (N): -1.162 0.059 -0.249 -0.406 0.429 0.011 RESID 115 (M): 2.808 -0.103 -0.173 0.052 -0.768 0.183 RESID 116 (W): -1.288 0.123 0.186 0.418 1.109 -0.765 RESID 117 (G): -1.675 ----- -0.314 0.632 ----- 0.952 RESID 118 (K): -1.469 0.124 0.166 -0.493 -0.046 -0.085 RESID 119 (E): -3.389 0.465 2.478 -0.666 1.097 0.049 RESID 120 (I): -1.813 0.667 0.553 0.903 2.607 -0.075 RESID 121 (P): ----- 0.296 -2.154 -1.603 -2.338 ----- RESID 122 (L): 1.787 0.220 -2.441 -0.990 2.676 -0.803 RESID 123 (H): 5.719 0.064 0.079 -0.904 1.029 -0.102 RESID 124 (F): -2.876 0.268 0.253 -0.222 0.313 -0.169 RESID 125 (R): 0.025 -0.195 -2.642 -0.509 -0.299 -0.760 RESID 126 (K): 4.769 -0.812 0.413 0.254 0.007 -0.077 RESID 127 (V): 4.499 0.275 0.307 -1.818 1.706 0.838 RESID 128 (V): -2.506 0.215 -0.449 0.600 0.114 0.272 RESID 129 (W): -1.917 -0.201 -2.077 -0.585 2.564 0.141 RESID 130 (G): -3.275 ----- 0.024 0.177 ----- -0.333 RESID 131 (T): 3.701 -0.310 -0.814 2.257 -1.116 0.024 RESID 132 (A): 5.601 -0.121 -1.407 -1.085 1.215 -0.435 RESID 133 (D): 2.604 -0.225 0.194 0.541 -1.177 -0.116 RESID 134 (I): 5.498 -0.360 -0.770 0.151 -1.266 0.573 RESID 135 (M): 2.605 -0.380 0.668 1.430 -2.436 -1.379 RESID 136 (I): 2.924 0.579 -0.692 0.976 4.019 0.256 RESID 137 (G): -2.049 ----- -1.174 1.262 ----- 0.428 RESID 138 (F): 1.256 0.119 0.773 2.252 0.698 -0.290 RESID 139 (A): -1.130 0.214 -1.053 -1.426 1.560 -0.151 RESID 140 (R): -1.901 0.275 -2.116 -0.745 0.865 0.098 RESID 141 (G): 0.276 ----- 0.706 -0.818 ----- -0.297 RESID 142 (A): 0.197 0.102 -0.324 0.885 -0.079 0.442 RESID 143 (H): 4.624 0.562 -1.484 -0.105 -1.516 0.651 RESID 144 (G): 5.184 ----- 0.416 1.395 ----- -2.667 RESID 145 (D): -0.833 0.010 0.888 -0.709 -1.372 -0.311 RESID 146 (S): 9.738 -0.035 -1.112 0.250 -0.288 0.152 RESID 147 (Y): 5.917 0.637 -3.417 -3.148 1.737 -0.620 RESID 148 (P): ----- 0.628 2.587 1.189 -1.234 ----- RESID 149 (F): 1.967 ----- 1.008 -0.816 0.084 0.547 RESID 150 (D): -1.844 0.519 1.168 -0.861 2.458 -0.450 RESID 151 (G): 1.671 ----- -1.980 -0.189 ----- 0.809 RESID 152 (P): ----- -0.301 1.594 0.564 -0.893 ----- RESID 153 (G): 6.927 ----- 0.934 -0.875 ----- 3.043 RESID 154 (N): -2.411 -0.220 0.043 2.004 -1.657 0.669 RESID 155 (T): 7.021 1.661 3.423 -1.272 2.767 1.034 RESID 156 (L): 0.824 -0.062 -0.672 -0.221 0.897 0.293 RESID 157 (A): -1.356 0.572 0.860 -0.381 1.883 -0.039 RESID 158 (H): -6.274 -0.197 -2.080 1.851 -1.229 0.712 RESID 159 (A): -8.251 0.717 -1.187 0.584 2.503 -2.158 RESID 160 (F): -1.144 -0.404 -0.018 1.961 0.868 0.254 RESID 161 (A): 2.395 -0.247 -0.222 1.835 -3.552 -0.373 RESID 162 (P): ----- -0.973 -2.537 1.860 1.648 ----- RESID 163 (G): -3.355 ----- -1.620 -0.898 ----- -1.730 RESID 165 (G): -5.486 ----- 3.396 -0.970 ----- 1.067 RESID 166 (L): ----- -0.159 -0.984 0.055 0.938 ----- RESID 167 (G): -3.909 ----- -0.624 2.594 ----- 0.232 RESID 168 (G): 14.205 ----- -1.939 1.073 ----- -0.815 RESID 169 (D): 3.452 ----- 0.117 2.483 -2.810 0.785 RESID 170 (A): -0.076 0.306 -0.574 0.268 0.898 -0.098 RESID 171 (H): -0.462 0.115 -1.002 -2.600 0.795 0.844 RESID 172 (F): 2.872 0.031 0.150 -0.012 -0.877 0.219 RESID 173 (D): 1.503 -1.406 0.733 1.863 -0.505 -0.811 RESID 174 (E): 5.264 ----- -0.784 -1.464 0.978 0.882 RESID 175 (D): -2.116 0.217 0.439 0.165 -1.313 0.151 RESID 176 (E): -0.944 ----- -0.452 -1.811 -4.870 -0.634 RESID 177 (R): 2.842 0.348 -0.080 -1.660 -2.062 -0.637 RESID 178 (W): 3.736 -0.337 0.197 0.802 -0.434 0.237 RESID 179 (T): 1.361 0.189 0.295 -1.283 -0.433 0.545 RESID 180 (D): 0.711 -0.795 -1.662 -2.569 -1.056 0.015 RESID 181 (G): 2.301 ----- -0.869 1.567 ----- 0.504 RESID 182 (S): 1.294 -0.042 -0.243 0.041 0.227 0.319 RESID 183 (S): 1.845 0.068 -0.930 0.757 3.076 -0.419 RESID 184 (L): 2.269 0.123 -0.886 -0.307 -0.092 -0.271 RESID 185 (G): 2.754 ----- -1.501 -0.344 ----- 0.472 RESID 186 (I): 0.037 -0.288 -0.251 -0.413 0.324 0.966 RESID 187 (N): 0.082 -0.518 -1.031 1.655 0.454 0.410 RESID 188 (F): 2.059 0.302 -1.594 -0.166 -0.077 -0.284 RESID 189 (L): -0.405 -0.339 0.674 -0.012 -1.348 0.586 RESID 190 (Y): ----- -0.012 -0.951 -0.008 2.558 ----- RESID 191 (A): -1.552 0.277 1.319 0.289 0.860 -1.079 RESID 192 (A): 0.786 -0.081 -0.654 -0.711 -1.683 1.292 RESID 193 (T): 2.655 -0.336 ----- 1.920 -0.817 0.459 RESID 194 (H): -1.390 0.174 -1.020 1.382 -1.961 0.069 RESID 195 (A): -1.447 0.179 ----- 1.064 0.059 0.338 RESID 196 (L): -3.515 0.085 -1.985 -1.300 -1.126 -0.272 RESID 197 (G): 1.796 ----- 3.460 0.588 ----- -0.632 RESID 198 (H): 2.585 0.410 1.665 0.201 -1.991 -0.116 RESID 199 (S): 3.436 -0.106 -1.078 -2.697 0.318 -0.042 RESID 200 (L): -3.212 ----- 0.331 0.234 0.405 0.037 RESID 201 (G): 1.706 ----- -0.815 -1.132 ----- 0.719 RESID 202 (M): -2.043 0.082 1.318 -1.177 -1.189 0.889 RESID 203 (G): -3.743 ----- 0.554 -0.487 ----- -0.040 RESID 204 (H): -2.918 0.971 -0.210 -1.921 -0.401 -0.176 RESID 205 (S): -0.835 0.058 -1.193 -2.889 0.089 -1.115 RESID 206 (S): 1.474 -0.862 -0.477 4.658 -0.116 -0.425 RESID 207 (D): 3.673 0.235 -0.737 -1.478 -1.018 0.577 RESID 208 (P): ----- 0.398 1.948 -1.078 -0.044 ----- RESID 209 (N): 1.964 -0.031 0.340 2.026 0.739 0.525 RESID 210 (A): 2.205 -0.305 1.284 1.273 -1.876 1.119 RESID 211 (V): 8.171 0.478 2.956 0.192 -1.044 2.813 RESID 212 (M): -0.755 ----- 2.187 -0.927 -4.214 0.179 RESID 213 (Y): 6.064 1.232 3.363 -0.019 0.710 0.607 RESID 214 (P): ----- -0.965 0.977 1.956 1.260 ----- RESID 215 (T): -11.506 0.179 0.304 -0.875 2.272 -1.016 RESID 216 (Y): -0.859 -0.182 0.899 0.011 2.418 0.376 RESID 217 (G): 0.422 ----- -0.483 0.538 ----- -0.952 RESID 218 (N): -1.109 0.050 -0.914 -0.292 -0.016 -0.077 RESID 219 (G): 2.592 ----- -1.365 -0.387 ----- -0.415 RESID 220 (D): -1.266 ----- ----- ----- ----- 0.025 RESID 221 (P): ----- ----- 0.049 -5.462 -1.139 ----- RESID 222 (Q): -1.789 0.171 -1.655 -1.259 0.476 -0.412 RESID 223 (N): 2.356 0.112 -1.666 -0.430 -0.727 -0.287 RESID 224 (F): 0.256 0.177 -0.393 0.496 1.030 -0.814 RESID 225 (K): -2.117 0.611 0.394 0.634 0.675 -0.316 RESID 226 (L): -1.703 0.072 0.255 0.259 -0.431 -0.082 RESID 227 (S): 3.823 0.085 -0.066 0.031 0.845 1.378 RESID 228 (Q): 2.635 0.751 ----- ----- ----- -0.505 RESID 229 (D): 5.871 0.015 0.355 0.515 2.937 -0.453 RESID 230 (D): -0.483 -0.104 -0.621 1.090 2.334 -0.219 RESID 231 (I): 0.629 -0.066 -0.287 0.150 0.445 0.242 RESID 232 (K): -0.595 0.061 1.607 -0.084 0.004 0.382 RESID 233 (G): -1.713 ----- 0.206 0.829 ----- 0.185 RESID 234 (I): 3.517 ----- 1.065 -1.785 -0.719 0.949 RESID 235 (Q): 4.086 0.274 1.800 -1.510 -0.897 0.267 RESID 236 (K): 4.808 -0.261 0.805 0.901 0.197 0.451 RESID 237 (L): -2.929 -0.354 -0.203 0.638 0.447 -0.773 RESID 238 (Y): -5.348 0.138 -0.830 -0.778 1.355 -1.430 RESID 239 (G): 5.034 ----- -1.382 -1.283 ----- 0.458 RESID 240 (K): -8.271 0.191 2.395 -1.019 1.698 -0.626 RESID 241 (R): -0.257 -0.530 1.992 2.266 -2.589 -0.733 RESID 246 (K): ----- -0.299 0.288 0.980 -0.605 ----- DATA CS_STAT_INFO N RMS: 3.416 ppm Count: 217 Average Difference: -0.648 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 249 Average Difference: -0.016 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 230 Average Difference: 0.060 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 235 Average Difference: -0.038 +/- 1.287 ppm DATA CS_STAT_INFO CB RMS: 1.358 ppm Count: 211 Average Difference: 0.027 +/- 1.361 ppm DATA CS_STAT_INFO HN RMS: 0.693 ppm Count: 218 Average Difference: -0.077 +/- 0.690 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.614 -0.307 RESID 2 (Q): C 176.492 176.492 175.941 0.551 RESID 2 (Q): CA 56.749 56.749 56.148 0.601 RESID 2 (Q): CB 28.654 28.654 29.115 -0.461 RESID 3 (E): N 121.668 121.668 122.876 -1.208 RESID 3 (E): HA 3.789 3.789 4.292 -0.503 RESID 3 (E): C 176.278 176.278 177.640 -1.362 RESID 3 (E): CA 57.059 57.059 56.952 0.107 RESID 3 (E): CB 29.691 29.691 29.664 0.027 RESID 3 (E): H 8.331 8.331 8.697 -0.366 RESID 4 (A): N 124.493 124.493 125.124 -0.631 RESID 4 (A): HA 4.510 4.510 4.199 0.311 RESID 4 (A): C 178.428 178.428 180.161 -1.733 RESID 4 (A): CA 54.677 54.677 54.317 0.360 RESID 4 (A): CB 18.709 18.709 17.898 0.811 RESID 4 (A): H 8.131 8.131 8.542 -0.411 RESID 5 (G): N 108.204 108.204 107.831 0.373 RESID 5 (G): C 174.858 174.858 175.423 -0.565 RESID 5 (G): CA 47.661 47.661 46.044 1.617 RESID 5 (G): H 8.279 8.279 8.565 -0.286 RESID 6 (G): N 108.820 108.820 107.494 1.326 RESID 6 (G): C 174.189 174.189 174.141 0.048 RESID 6 (G): CA 44.413 44.413 44.254 0.159 RESID 6 (G): H 8.246 8.246 7.885 0.361 RESID 7 (M): N 119.938 119.938 119.495 0.443 RESID 7 (M): HA 4.659 4.659 4.404 0.255 RESID 7 (M): C 176.191 176.191 176.346 -0.155 RESID 7 (M): CA 54.799 54.799 56.855 -2.056 RESID 7 (M): CB 33.046 33.046 33.458 -0.412 RESID 7 (M): H 8.005 8.005 7.581 0.424 RESID 8 (S): N 118.919 118.919 115.550 3.369 RESID 8 (S): HA 4.239 4.239 4.750 -0.511 RESID 8 (S): C 174.949 174.949 174.763 0.186 RESID 8 (S): CA 58.160 58.160 56.959 1.201 RESID 8 (S): CB 65.440 65.440 64.941 0.499 RESID 8 (S): H 8.731 8.731 8.724 0.007 RESID 9 (E): N 122.442 122.442 122.063 0.379 RESID 9 (E): HA 4.321 4.321 4.104 0.217 RESID 9 (E): C 178.604 178.604 178.733 -0.129 RESID 9 (E): CA 59.467 59.467 59.787 -0.320 RESID 9 (E): CB 29.176 29.176 29.551 -0.375 RESID 9 (E): H 8.901 8.901 8.889 0.012 RESID 10 (L): N 120.568 120.568 118.862 1.706 RESID 10 (L): C 179.307 179.307 179.032 0.275 RESID 10 (L): CA 57.480 57.480 58.081 -0.601 RESID 10 (L): CB 41.575 41.575 41.796 -0.221 RESID 10 (L): H 8.020 8.020 8.155 -0.135 RESID 11 (Q): N 119.930 119.930 118.371 1.559 RESID 11 (Q): HA 4.134 4.134 4.002 0.132 RESID 11 (Q): C 178.330 178.330 178.537 -0.207 RESID 11 (Q): CA 58.818 58.818 59.409 -0.591 RESID 11 (Q): CB 27.864 27.864 28.339 -0.475 RESID 11 (Q): H 7.811 7.811 7.774 0.037 RESID 12 (W): N 121.031 121.031 120.347 0.684 RESID 12 (W): HA 4.414 4.414 4.375 0.039 RESID 12 (W): C 178.874 178.874 178.178 0.696 RESID 12 (W): CA 60.507 60.507 60.291 0.216 RESID 12 (W): CB 29.387 29.387 29.624 -0.237 RESID 12 (W): H 8.205 8.205 7.838 0.367 RESID 13 (E): N 121.877 121.877 119.249 2.628 RESID 13 (E): C 179.425 179.425 179.227 0.198 RESID 13 (E): CA 60.037 60.037 59.497 0.540 RESID 13 (E): CB 28.922 28.922 29.360 -0.438 RESID 13 (E): H 8.434 8.434 8.294 0.140 RESID 14 (Q): N 120.449 120.449 119.085 1.364 RESID 14 (Q): HA 4.238 4.238 4.044 0.194 RESID 14 (Q): C 179.210 179.210 178.135 1.075 RESID 14 (Q): CA 58.882 58.882 58.911 -0.029 RESID 14 (Q): CB 27.750 27.750 28.808 -1.058 RESID 14 (Q): H 8.124 8.124 8.125 -0.001 RESID 15 (A): N 123.114 123.114 121.030 2.084 RESID 15 (A): HA 4.390 4.390 3.904 0.486 RESID 15 (A): C 179.352 179.352 179.254 0.098 RESID 15 (A): CA 54.965 54.965 55.104 -0.139 RESID 15 (A): CB 18.663 18.663 17.790 0.873 RESID 15 (A): H 8.344 8.344 7.814 0.530 RESID 16 (Q): N 117.718 117.718 117.737 -0.019 RESID 16 (Q): HA 3.782 3.782 4.069 -0.287 RESID 16 (Q): C 177.719 177.719 177.691 0.028 RESID 16 (Q): CA 60.281 60.281 59.348 0.933 RESID 16 (Q): CB 28.536 28.536 28.535 0.001 RESID 16 (Q): H 8.500 8.500 7.812 0.688 RESID 17 (D): N 120.040 120.040 118.474 1.566 RESID 17 (D): HA 4.536 4.536 4.425 0.111 RESID 17 (D): C 177.630 177.630 178.161 -0.531 RESID 17 (D): CA 57.805 57.805 56.742 1.063 RESID 17 (D): CB 41.864 41.864 40.618 1.246 RESID 17 (D): H 7.871 7.871 7.622 0.249 RESID 18 (Y): N 122.465 122.465 122.491 -0.026 RESID 18 (Y): HA 4.190 4.190 4.069 0.121 RESID 18 (Y): C 178.439 178.439 177.218 1.221 RESID 18 (Y): CA 61.846 61.846 61.588 0.258 RESID 18 (Y): CB 39.940 39.940 38.692 1.248 RESID 18 (Y): H 8.244 8.244 8.449 -0.205 RESID 19 (L): N 117.635 117.635 118.961 -1.326 RESID 19 (L): HA 4.132 4.132 4.142 -0.010 RESID 19 (L): C 180.940 180.940 177.951 2.989 RESID 19 (L): CA 57.505 57.505 56.784 0.721 RESID 19 (L): CB 40.598 40.598 41.846 -1.248 RESID 19 (L): H 8.713 8.713 8.380 0.333 RESID 20 (K): N 124.594 124.594 118.069 6.525 RESID 20 (K): HA 4.084 4.084 4.096 -0.012 RESID 20 (K): C 178.387 178.387 178.260 0.127 RESID 20 (K): CA 59.805 59.805 58.952 0.853 RESID 20 (K): CB 32.456 32.456 32.315 0.141 RESID 20 (K): H 8.815 8.815 7.564 1.251 RESID 21 (R): N 117.535 117.535 118.432 -0.897 RESID 21 (R): HA 3.719 3.719 3.915 -0.196 RESID 21 (R): C 178.498 178.498 178.674 -0.176 RESID 21 (R): CA 59.244 59.244 58.391 0.853 RESID 21 (R): CB 29.441 29.441 29.410 0.031 RESID 21 (R): H 7.810 7.810 7.301 0.509 RESID 22 (F): N 112.113 112.113 120.291 -8.178 RESID 22 (F): HA 4.911 4.911 4.009 0.902 RESID 22 (F): C 174.875 174.875 174.175 0.700 RESID 22 (F): CA 57.475 57.475 59.325 -1.850 RESID 22 (F): CB 39.169 39.169 39.056 0.113 RESID 22 (F): H 8.010 8.010 7.418 0.592 RESID 23 (Y): N 116.187 116.187 114.964 1.223 RESID 23 (Y): C 173.455 173.455 175.756 -2.301 RESID 23 (Y): CA 58.427 58.427 59.617 -1.190 RESID 23 (Y): CB 39.529 39.529 40.709 -1.180 RESID 23 (Y): H 7.680 7.680 7.184 0.495 RESID 24 (L): N 115.570 115.570 113.881 1.689 RESID 24 (L): HA 4.150 4.150 4.537 -0.387 RESID 24 (L): C 176.661 176.661 174.800 1.861 RESID 24 (L): CA 56.152 56.152 54.236 1.917 RESID 24 (L): CB 36.863 36.863 46.291 -9.428 RESID 24 (L): H 7.238 7.238 7.712 -0.474 RESID 25 (Y): N 119.901 119.901 122.041 -2.140 RESID 25 (Y): HA 4.359 4.359 4.633 -0.274 RESID 25 (Y): C 173.784 173.784 174.298 -0.514 RESID 25 (Y): CA 58.247 58.247 57.377 0.870 RESID 25 (Y): CB 39.079 39.079 38.388 0.691 RESID 25 (Y): H 7.845 7.845 8.665 -0.820 RESID 26 (D): N 129.338 129.338 125.965 3.373 RESID 26 (D): HA 4.451 4.451 5.001 -0.550 RESID 26 (D): C 175.282 175.282 176.144 -0.862 RESID 26 (D): CA 52.433 52.433 53.297 -0.864 RESID 26 (D): CB 41.249 41.249 43.167 -1.918 RESID 26 (D): H 8.108 8.108 8.006 0.102 RESID 27 (S): C 175.204 175.204 176.298 -1.094 RESID 27 (S): CA 59.424 59.424 59.875 -0.451 RESID 27 (S): CB 63.535 63.535 63.498 0.037 RESID 28 (E): N 122.058 122.058 121.810 0.248 RESID 28 (E): HA 4.325 4.325 4.172 0.153 RESID 28 (E): C 177.073 177.073 177.201 -0.128 RESID 28 (E): CA 57.212 57.212 58.882 -1.670 RESID 28 (E): CB 29.570 29.570 29.757 -0.187 RESID 28 (E): H 8.255 8.255 8.467 -0.212 RESID 29 (T): N 114.161 114.161 111.613 2.548 RESID 29 (T): HA 4.260 4.260 4.434 -0.174 RESID 29 (T): C 174.591 174.591 173.743 0.848 RESID 29 (T): CA 61.976 61.976 61.833 0.143 RESID 29 (T): CB 69.385 69.385 68.680 0.705 RESID 29 (T): H 7.498 7.498 7.719 -0.221 RESID 30 (K): HA 4.218 4.218 4.098 0.120 RESID 30 (K): H 8.218 8.218 7.403 0.815 RESID 31 (N): HA 4.424 4.424 4.717 -0.293 RESID 31 (N): CB 39.133 39.133 40.817 -1.684 RESID 32 (A): N 126.484 126.484 123.650 2.834 RESID 32 (A): HA 4.296 4.296 4.249 0.047 RESID 32 (A): C 178.012 178.012 178.662 -0.650 RESID 32 (A): CA 53.760 53.760 54.352 -0.593 RESID 32 (A): CB 18.770 18.770 19.183 -0.413 RESID 32 (A): H 8.411 8.411 8.679 -0.268 RESID 33 (N): N 116.885 116.885 116.167 0.718 RESID 33 (N): HA 4.698 4.698 4.629 0.069 RESID 33 (N): C 176.240 176.240 177.172 -0.932 RESID 33 (N): CA 54.187 54.187 55.352 -1.165 RESID 33 (N): CB 38.585 38.585 38.580 0.005 RESID 33 (N): H 8.309 8.309 8.437 -0.128 RESID 34 (S): N 116.836 116.836 116.676 0.160 RESID 34 (S): HA 4.544 4.544 4.220 0.324 RESID 34 (S): C 175.253 175.253 176.156 -0.903 RESID 34 (S): CA 59.583 59.583 60.846 -1.263 RESID 34 (S): CB 63.919 63.919 62.831 1.088 RESID 34 (S): H 8.115 8.115 8.314 -0.199 RESID 35 (L): N 125.355 125.355 121.865 3.490 RESID 35 (L): HA 3.576 3.576 4.055 -0.479 RESID 35 (L): C 177.973 177.973 178.272 -0.299 RESID 35 (L): CA 58.497 58.497 58.272 0.225 RESID 35 (L): CB 40.692 40.692 41.325 -0.633 RESID 35 (L): H 8.312 8.312 7.713 0.599 RESID 36 (E): N 119.201 119.201 118.477 0.724 RESID 36 (E): HA 3.914 3.914 3.970 -0.056 RESID 36 (E): C 178.141 178.141 178.785 -0.644 RESID 36 (E): CA 59.659 59.659 59.563 0.096 RESID 36 (E): CB 29.313 29.313 29.110 0.203 RESID 36 (E): H 8.225 8.225 7.885 0.340 RESID 37 (A): N 120.746 120.746 121.982 -1.236 RESID 37 (A): HA 4.079 4.079 4.112 -0.033 RESID 37 (A): C 181.485 181.485 179.885 1.600 RESID 37 (A): CA 55.459 55.459 54.843 0.617 RESID 37 (A): CB 18.167 18.167 18.265 -0.098 RESID 37 (A): H 7.917 7.917 7.549 0.368 RESID 38 (K): N 119.326 119.326 119.203 0.123 RESID 38 (K): HA 4.331 4.331 4.111 0.220 RESID 38 (K): C 177.946 177.946 179.051 -1.105 RESID 38 (K): CA 57.704 57.704 58.336 -0.632 RESID 38 (K): CB 31.800 31.800 32.277 -0.477 RESID 38 (K): H 8.216 8.216 7.938 0.278 RESID 39 (L): N 122.736 122.736 120.083 2.653 RESID 39 (L): HA 3.941 3.941 3.938 0.003 RESID 39 (L): C 178.819 178.819 178.918 -0.099 RESID 39 (L): CA 58.081 58.081 58.274 -0.193 RESID 39 (L): CB 40.628 40.628 41.408 -0.780 RESID 39 (L): H 8.666 8.666 8.761 -0.095 RESID 40 (K): N 118.411 118.411 118.903 -0.492 RESID 40 (K): HA 4.638 4.638 3.939 0.699 RESID 40 (K): C 179.329 179.329 178.572 0.757 RESID 40 (K): CA 60.133 60.133 59.878 0.255 RESID 40 (K): CB 31.785 31.785 32.205 -0.420 RESID 40 (K): H 8.227 8.227 7.633 0.594 RESID 41 (E): N 121.329 121.329 118.353 2.976 RESID 41 (E): HA 4.093 4.093 4.138 -0.045 RESID 41 (E): C 178.989 178.989 178.952 0.037 RESID 41 (E): CA 59.760 59.760 59.022 0.738 RESID 41 (E): CB 29.836 29.836 28.863 0.973 RESID 41 (E): H 7.718 7.718 7.616 0.102 RESID 42 (M): N 123.817 123.817 120.691 3.126 RESID 42 (M): HA 4.107 4.107 4.401 -0.294 RESID 42 (M): C 177.719 177.719 178.066 -0.347 RESID 42 (M): CA 59.912 59.912 58.639 1.272 RESID 42 (M): CB 30.506 30.506 32.598 -2.092 RESID 42 (M): H 7.657 7.657 7.646 0.011 RESID 43 (Q): N 119.998 119.998 118.355 1.643 RESID 43 (Q): HA 3.805 3.805 4.038 -0.233 RESID 43 (Q): C 177.604 177.604 178.954 -1.350 RESID 43 (Q): CA 59.965 59.965 58.622 1.343 RESID 43 (Q): CB 26.555 26.555 27.698 -1.143 RESID 43 (Q): H 8.910 8.910 7.925 0.985 RESID 44 (K): N 119.165 119.165 119.419 -0.254 RESID 44 (K): HA 4.055 4.055 4.273 -0.218 RESID 44 (K): C 179.991 179.991 179.222 0.769 RESID 44 (K): CA 59.561 59.561 58.202 1.359 RESID 44 (K): CB 32.298 32.298 32.074 0.224 RESID 44 (K): H 8.507 8.507 7.544 0.963 RESID 45 (F): N 123.602 123.602 120.272 3.330 RESID 45 (F): HA 3.901 3.901 4.422 -0.521 RESID 45 (F): C 177.606 177.606 176.829 0.777 RESID 45 (F): CA 63.034 63.034 60.813 2.221 RESID 45 (F): CB 39.866 39.866 39.601 0.265 RESID 45 (F): H 8.445 8.445 7.889 0.556 RESID 46 (F): N 112.715 112.715 116.041 -3.326 RESID 46 (F): HA 4.597 4.597 4.592 0.005 RESID 46 (F): C 175.285 175.285 177.345 -2.060 RESID 46 (F): CA 60.675 60.675 59.328 1.347 RESID 46 (F): CB 39.459 39.459 40.285 -0.826 RESID 46 (F): H 8.272 8.272 8.561 -0.289 RESID 47 (G): N 110.438 110.438 107.723 2.715 RESID 47 (G): C 174.935 174.935 174.729 0.206 RESID 47 (G): CA 47.011 47.011 45.221 1.790 RESID 47 (G): H 7.926 7.926 8.433 -0.507 RESID 48 (L): N 121.830 121.830 119.362 2.468 RESID 48 (L): HA 4.924 4.924 4.667 0.257 RESID 48 (L): C 174.009 174.009 175.753 -1.744 RESID 48 (L): CA 51.835 51.835 53.483 -1.648 RESID 48 (L): CB 41.463 41.463 40.710 0.753 RESID 48 (L): H 8.762 8.762 7.627 1.135 RESID 49 (P): HA 4.238 4.238 4.393 -0.155 RESID 49 (P): C 176.874 176.874 176.789 0.085 RESID 49 (P): CA 63.518 63.518 63.775 -0.257 RESID 49 (P): CB 31.079 31.079 31.849 -0.770 RESID 50 (I): N 126.859 126.859 117.364 9.495 RESID 50 (I): HA 4.101 4.101 4.085 0.016 RESID 50 (I): C 176.540 176.540 175.523 1.017 RESID 50 (I): CA 60.956 60.956 61.736 -0.780 RESID 50 (I): CB 36.393 36.393 37.581 -1.188 RESID 50 (I): H 8.548 8.548 7.902 0.646 RESID 51 (T): N 116.443 116.443 118.152 -1.709 RESID 51 (T): HA 4.584 4.584 4.489 0.095 RESID 51 (T): C 176.672 176.672 175.432 1.240 RESID 51 (T): CA 60.979 60.979 60.674 0.305 RESID 51 (T): CB 71.505 71.505 70.072 1.433 RESID 51 (T): H 8.001 8.001 8.101 -0.100 RESID 52 (G): N 112.719 112.719 111.056 1.663 RESID 52 (G): C 170.609 170.609 173.881 -3.272 RESID 52 (G): CA 46.746 46.746 45.733 1.013 RESID 52 (G): H 9.499 9.499 8.684 0.815 RESID 53 (M): N 116.621 116.621 118.766 -2.145 RESID 53 (M): HA 4.023 4.023 4.809 -0.786 RESID 53 (M): C 174.695 174.695 174.103 0.592 RESID 53 (M): CA 53.460 53.460 54.611 -1.151 RESID 53 (M): CB 35.408 35.408 35.832 -0.424 RESID 53 (M): H 7.993 7.993 7.455 0.538 RESID 54 (L): N 122.679 122.679 120.165 2.514 RESID 54 (L): HA 3.751 3.751 4.505 -0.754 RESID 54 (L): C 174.784 174.784 174.413 0.371 RESID 54 (L): CA 55.301 55.301 54.904 0.397 RESID 54 (L): CB 42.010 42.010 44.852 -2.842 RESID 54 (L): H 7.940 7.940 8.328 -0.388 RESID 55 (N): N 115.797 115.797 117.550 -1.753 RESID 55 (N): HA 4.749 4.749 4.521 0.228 RESID 55 (N): C 175.459 175.459 174.096 1.363 RESID 55 (N): CA 51.843 51.843 53.178 -1.335 RESID 55 (N): CB 40.357 40.357 38.366 1.991 RESID 55 (N): H 6.543 6.543 8.282 -1.739 RESID 56 (S): N 121.507 121.507 115.824 5.683 RESID 56 (S): HA 4.638 4.638 4.465 0.173 RESID 56 (S): C 175.727 175.727 175.804 -0.077 RESID 56 (S): CA 57.932 57.932 59.346 -1.414 RESID 56 (S): CB 63.786 63.786 63.942 -0.156 RESID 56 (S): H 8.213 8.213 7.960 0.253 RESID 57 (R): N 122.951 122.951 121.053 1.898 RESID 57 (R): HA 4.201 4.201 4.409 -0.208 RESID 57 (R): C 178.560 178.560 178.102 0.458 RESID 57 (R): CA 58.432 58.432 58.333 0.099 RESID 57 (R): CB 29.105 29.105 30.010 -0.905 RESID 57 (R): H 7.895 7.895 8.414 -0.519 RESID 58 (V): N 118.778 118.778 120.390 -1.612 RESID 58 (V): HA 3.331 3.331 3.726 -0.395 RESID 58 (V): C 177.370 177.370 177.994 -0.624 RESID 58 (V): CA 66.382 66.382 65.991 0.391 RESID 58 (V): CB 32.209 32.209 31.452 0.757 RESID 58 (V): H 7.583 7.583 7.957 -0.374 RESID 59 (I): N 119.159 119.159 117.493 1.666 RESID 59 (I): HA 3.413 3.413 3.556 -0.143 RESID 59 (I): C 177.067 177.067 177.731 -0.664 RESID 59 (I): CA 63.633 63.633 63.105 0.528 RESID 59 (I): CB 36.696 36.696 36.747 -0.051 RESID 59 (I): H 7.323 7.323 7.919 -0.596 RESID 60 (E): N 119.367 119.367 120.241 -0.874 RESID 60 (E): HA 3.738 3.738 3.897 -0.159 RESID 60 (E): C 179.978 179.978 179.174 0.804 RESID 60 (E): CA 59.258 59.258 59.734 -0.476 RESID 60 (E): CB 29.388 29.388 29.401 -0.013 RESID 60 (E): H 7.879 7.879 7.459 0.420 RESID 61 (I): N 118.816 118.816 117.913 0.903 RESID 61 (I): HA 3.439 3.439 3.890 -0.451 RESID 61 (I): C 179.033 179.033 177.286 1.747 RESID 61 (I): CA 64.838 64.838 64.446 0.392 RESID 61 (I): CB 36.899 36.899 38.260 -1.361 RESID 61 (I): H 7.246 7.246 7.380 -0.134 RESID 62 (M): N 119.986 119.986 115.278 4.708 RESID 62 (M): HA 3.444 3.444 4.196 -0.752 RESID 62 (M): C 176.185 176.185 177.262 -1.077 RESID 62 (M): CA 59.014 59.014 56.976 2.038 RESID 62 (M): CB 31.250 31.250 32.129 -0.879 RESID 62 (M): H 7.835 7.835 7.271 0.564 RESID 63 (Q): N 116.163 116.163 115.617 0.546 RESID 63 (Q): HA 4.278 4.278 4.133 0.145 RESID 63 (Q): C 176.727 176.727 176.582 0.145 RESID 63 (Q): CA 56.138 56.138 56.516 -0.378 RESID 63 (Q): CB 29.066 29.066 29.267 -0.201 RESID 63 (Q): H 7.454 7.454 7.559 -0.105 RESID 64 (K): N 121.430 121.430 121.044 0.386 RESID 64 (K): HA 4.543 4.543 4.460 0.083 RESID 64 (K): C 174.724 174.724 174.885 -0.161 RESID 64 (K): CA 55.517 55.517 54.213 1.304 RESID 64 (K): CB 31.597 31.597 32.562 -0.966 RESID 64 (K): H 7.483 7.483 7.494 -0.011 RESID 65 (P): HA 2.436 2.436 4.529 -2.093 RESID 65 (P): C 176.158 176.158 176.085 0.073 RESID 65 (P): CA 62.888 62.888 63.005 -0.117 RESID 65 (P): CB 31.833 31.833 32.510 -0.677 RESID 66 (R): N 112.697 112.697 120.380 -7.683 RESID 66 (R): HA 4.408 4.408 4.650 -0.242 RESID 66 (R): C 174.478 174.478 173.869 0.609 RESID 66 (R): CA 54.636 54.636 57.015 -2.379 RESID 66 (R): CB 34.673 34.673 31.216 3.457 RESID 66 (R): H 8.146 8.146 8.719 -0.573 RESID 67 (C): N 121.740 121.740 117.174 4.566 RESID 67 (C): HA 4.440 4.440 4.578 -0.138 RESID 67 (C): C 175.659 175.659 175.365 0.294 RESID 67 (C): CA 59.195 59.195 58.080 1.115 RESID 67 (C): CB 30.206 30.206 31.599 -1.393 RESID 67 (C): H 7.757 7.757 8.139 -0.382 RESID 68 (G): N 116.217 116.217 113.325 2.892 RESID 68 (G): C 172.210 172.210 173.315 -1.105 RESID 68 (G): CA 46.559 46.559 45.212 1.347 RESID 68 (G): H 9.704 9.704 9.310 0.394 RESID 69 (V): N 126.372 126.372 120.010 6.362 RESID 69 (V): HA 3.831 3.831 4.248 -0.417 RESID 69 (V): C 173.538 173.538 173.870 -0.332 RESID 69 (V): CA 61.368 61.368 57.784 3.584 RESID 69 (V): CB 32.523 32.523 32.479 0.044 RESID 69 (V): H 9.113 9.113 7.660 1.453 RESID 70 (P): HA 4.950 4.950 4.341 0.609 RESID 70 (P): C 175.019 175.019 176.214 -1.195 RESID 70 (P): CA 63.348 63.348 62.336 1.012 RESID 70 (P): CB 32.358 32.358 32.799 -0.441 RESID 71 (D): N 118.986 118.986 118.880 0.106 RESID 71 (D): HA 4.433 4.433 4.916 -0.483 RESID 71 (D): C 175.166 175.166 175.257 -0.091 RESID 71 (D): CA 55.368 55.368 53.838 1.530 RESID 71 (D): CB 39.864 39.864 41.145 -1.281 RESID 71 (D): H 8.054 8.054 8.584 -0.530 RESID 72 (V): N 112.953 112.953 115.224 -2.271 RESID 72 (V): HA 4.296 4.296 4.377 -0.081 RESID 72 (V): C 174.330 174.330 174.542 -0.212 RESID 72 (V): CA 59.645 59.645 61.177 -1.532 RESID 72 (V): CB 33.872 33.872 33.700 0.172 RESID 72 (V): H 6.430 6.430 7.673 -1.243 RESID 73 (A): N 125.869 125.869 129.706 -3.837 RESID 73 (A): HA 4.305 4.305 4.756 -0.451 RESID 73 (A): C 177.382 177.382 176.047 1.335 RESID 73 (A): CA 52.049 52.049 51.861 0.188 RESID 73 (A): CB 19.951 19.951 20.729 -0.777 RESID 73 (A): H 8.177 8.177 8.302 -0.125 RESID 74 (E): N 120.724 120.724 118.508 2.216 RESID 74 (E): HA 4.103 4.103 4.473 -0.370 RESID 74 (E): C 176.246 176.246 174.942 1.304 RESID 74 (E): CA 56.792 56.792 56.295 0.497 RESID 74 (E): CB 29.785 29.785 31.625 -1.841 RESID 74 (E): H 8.381 8.381 8.543 -0.162 RESID 75 (Y): N 121.473 121.473 119.281 2.192 RESID 75 (Y): HA 4.445 4.445 4.220 0.225 RESID 75 (Y): C 175.633 175.633 174.396 1.237 RESID 75 (Y): CA 58.327 58.327 58.376 -0.049 RESID 75 (Y): CB 38.413 38.413 38.828 -0.415 RESID 75 (Y): H 8.065 8.065 8.317 -0.252 RESID 76 (S): N 117.860 117.860 117.935 -0.075 RESID 76 (S): HA 3.886 3.886 4.397 -0.511 RESID 76 (S): C 173.859 173.859 174.883 -1.024 RESID 76 (S): CA 58.250 58.250 58.558 -0.308 RESID 76 (S): CB 64.117 64.117 63.537 0.580 RESID 76 (S): H 7.748 7.748 8.214 -0.466 RESID 77 (L): N 123.789 123.789 127.061 -3.272 RESID 77 (L): HA 4.146 4.146 4.027 0.119 RESID 77 (L): C 176.451 176.451 177.730 -1.279 RESID 77 (L): CA 55.464 55.464 57.657 -2.193 RESID 77 (L): CB 41.957 41.957 42.175 -0.217 RESID 77 (L): H 7.979 7.979 8.521 -0.542 RESID 78 (F): N 119.275 119.275 112.578 6.697 RESID 78 (F): HA 4.876 4.876 4.450 0.426 RESID 78 (F): C 173.844 173.844 174.060 -0.216 RESID 78 (F): CA 55.372 55.372 57.386 -2.014 RESID 78 (F): CB 39.164 39.164 36.537 2.627 RESID 78 (F): H 7.827 7.827 7.985 -0.158 RESID 79 (P): HA 4.356 4.356 4.487 -0.131 RESID 79 (P): C 176.433 176.433 176.108 0.325 RESID 79 (P): CA 63.850 63.850 62.602 1.248 RESID 79 (P): CB 31.692 31.692 32.326 -0.634 RESID 80 (N): N 118.057 118.057 119.596 -1.539 RESID 80 (N): HA 4.647 4.647 4.756 -0.109 RESID 80 (N): C 174.305 174.305 174.662 -0.357 RESID 80 (N): CA 52.860 52.860 53.085 -0.225 RESID 80 (N): CB 39.583 39.583 38.253 1.330 RESID 80 (N): H 8.068 8.068 8.551 -0.483 RESID 81 (S): HA 4.565 4.565 4.274 0.291 RESID 81 (S): CA 56.800 56.800 58.723 -1.923 RESID 81 (S): CB 63.128 63.128 63.836 -0.708 RESID 82 (P): HA 4.461 4.461 4.431 0.030 RESID 82 (P): C 174.589 174.589 176.585 -1.996 RESID 82 (P): CA 63.646 63.646 64.632 -0.986 RESID 82 (P): CB 31.254 31.254 32.283 -1.029 RESID 83 (K): N 114.578 114.578 118.223 -3.645 RESID 83 (K): HA 4.153 4.153 4.691 -0.538 RESID 83 (K): C 175.308 175.308 176.202 -0.894 RESID 83 (K): CA 54.407 54.407 54.839 -0.432 RESID 83 (K): CB 34.418 34.418 34.280 0.138 RESID 83 (K): H 7.356 7.356 7.587 -0.231 RESID 84 (W): N 122.455 122.455 120.515 1.940 RESID 84 (W): HA 4.020 4.020 4.671 -0.651 RESID 84 (W): C 177.636 177.636 176.917 0.719 RESID 84 (W): CA 57.471 57.471 57.480 -0.009 RESID 84 (W): CB 30.318 30.318 28.047 2.272 RESID 84 (W): H 8.050 8.050 8.471 -0.421 RESID 85 (T): N 113.501 113.501 116.017 -2.516 RESID 85 (T): HA 4.573 4.573 4.398 0.175 RESID 85 (T): C 174.757 174.757 174.626 0.131 RESID 85 (T): CA 62.130 62.130 61.791 0.339 RESID 85 (T): CB 69.107 69.107 69.581 -0.474 RESID 85 (T): H 8.861 8.861 8.283 0.578 RESID 86 (S): N 117.270 117.270 117.407 -0.137 RESID 86 (S): HA 4.741 4.741 4.463 0.278 RESID 86 (S): C 173.457 173.457 174.421 -0.964 RESID 86 (S): CA 56.739 56.739 58.434 -1.695 RESID 86 (S): CB 64.717 64.717 64.165 0.552 RESID 86 (S): H 7.743 7.743 7.901 -0.158 RESID 87 (K): N 120.329 120.329 120.236 0.093 RESID 87 (K): HA 4.229 4.229 4.186 0.043 RESID 87 (K): CA 57.592 57.592 57.728 -0.137 RESID 87 (K): CB 32.123 32.123 32.645 -0.522 RESID 87 (K): H 8.285 8.285 8.446 -0.161 RESID 88 (V): N 117.531 117.531 116.564 0.967 RESID 88 (V): HA 4.655 4.655 4.787 -0.132 RESID 88 (V): C 174.868 174.868 174.028 0.840 RESID 88 (V): CA 60.095 60.095 60.173 -0.078 RESID 88 (V): CB 33.695 33.695 34.891 -1.196 RESID 88 (V): H 7.428 7.428 7.328 0.100 RESID 89 (V): N 131.452 131.452 124.251 7.201 RESID 89 (V): HA 4.159 4.159 4.452 -0.293 RESID 89 (V): C 175.758 175.758 174.863 0.895 RESID 89 (V): CA 60.721 60.721 60.192 0.529 RESID 89 (V): CB 34.173 34.173 35.323 -1.150 RESID 89 (V): H 8.603 8.603 8.834 -0.231 RESID 90 (T): N 118.206 118.206 116.060 2.146 RESID 90 (T): HA 5.649 5.649 5.410 0.239 RESID 90 (T): C 174.579 174.579 173.650 0.929 RESID 90 (T): CA 58.959 58.959 59.571 -0.612 RESID 90 (T): CB 72.288 72.288 72.358 -0.070 RESID 90 (T): H 9.021 9.021 8.334 0.687 RESID 91 (Y): N 118.117 118.117 119.109 -0.992 RESID 91 (Y): HA 5.698 5.698 5.586 0.112 RESID 91 (Y): C 171.233 171.233 173.063 -1.830 RESID 91 (Y): CA 55.432 55.432 55.252 0.180 RESID 91 (Y): CB 42.260 42.260 41.460 0.800 RESID 91 (Y): H 8.555 8.555 8.122 0.433 RESID 92 (R): N 120.252 120.252 120.346 -0.094 RESID 92 (R): HA 4.697 4.697 4.607 0.090 RESID 92 (R): C 173.932 173.932 174.706 -0.774 RESID 92 (R): CA 54.841 54.841 54.376 0.465 RESID 92 (R): CB 34.686 34.686 34.909 -0.223 RESID 92 (R): H 8.520 8.520 9.018 -0.498 RESID 93 (I): N 128.305 128.305 126.483 1.822 RESID 93 (I): HA 4.632 4.632 4.405 0.227 RESID 93 (I): C 175.468 175.468 176.587 -1.119 RESID 93 (I): CA 61.228 61.228 60.236 0.992 RESID 93 (I): CB 37.225 37.225 36.533 0.692 RESID 93 (I): H 8.886 8.886 8.832 0.054 RESID 94 (V): N 126.647 126.647 127.956 -1.309 RESID 94 (V): HA 3.996 3.996 4.112 -0.116 RESID 94 (V): C 175.670 175.670 176.472 -0.802 RESID 94 (V): CA 63.414 63.414 63.571 -0.157 RESID 94 (V): CB 33.019 33.019 32.374 0.645 RESID 94 (V): H 9.517 9.517 8.380 1.137 RESID 95 (S): N 113.398 113.398 112.489 0.909 RESID 95 (S): HA 4.701 4.701 4.651 0.050 RESID 95 (S): C 170.684 170.684 172.529 -1.845 RESID 95 (S): CA 56.945 56.945 57.515 -0.570 RESID 95 (S): CB 65.276 65.276 64.680 0.596 RESID 95 (S): H 7.463 7.463 7.648 -0.185 RESID 96 (Y): N 116.512 116.512 119.410 -2.898 RESID 96 (Y): HA 4.264 4.264 4.830 -0.566 RESID 96 (Y): C 174.856 174.856 174.176 0.680 RESID 96 (Y): CA 58.637 58.637 56.728 1.909 RESID 96 (Y): CB 41.163 41.163 39.721 1.442 RESID 96 (Y): H 8.240 8.240 8.260 -0.020 RESID 97 (T): CA 57.798 57.798 60.753 -2.955 RESID 97 (T): CB 67.420 67.420 69.580 -2.160 RESID 98 (R): N 128.156 128.156 124.645 3.511 RESID 98 (R): HA 4.325 4.325 4.159 0.166 RESID 98 (R): C 177.625 177.625 176.052 1.573 RESID 98 (R): CA 57.214 57.214 58.569 -1.355 RESID 98 (R): CB 29.480 29.480 29.609 -0.129 RESID 98 (R): H 8.914 8.914 8.671 0.243 RESID 99 (D): N 120.592 120.592 117.125 3.467 RESID 99 (D): HA 4.381 4.381 4.668 -0.287 RESID 99 (D): C 175.679 175.679 175.049 0.630 RESID 99 (D): CA 56.436 56.436 54.794 1.642 RESID 99 (D): CB 42.370 42.370 41.535 0.835 RESID 99 (D): H 8.708 8.708 8.076 0.632 RESID 100 (L): N 116.829 116.829 119.082 -2.253 RESID 100 (L): HA 4.956 4.956 4.692 0.264 RESID 100 (L): C 173.335 173.335 174.121 -0.786 RESID 100 (L): CA 51.037 51.037 51.728 -0.691 RESID 100 (L): CB 46.267 46.267 44.680 1.587 RESID 100 (L): H 6.916 6.916 7.545 -0.629 RESID 102 (H): HA 4.175 4.175 4.093 0.082 RESID 102 (H): C 177.649 177.649 177.406 0.243 RESID 102 (H): CA 58.673 58.673 59.567 -0.894 RESID 102 (H): CB 28.434 28.434 30.127 -1.693 RESID 103 (I): N 115.170 115.170 118.751 -3.581 RESID 103 (I): HA 4.173 4.173 3.862 0.311 RESID 103 (I): C 177.214 177.214 177.245 -0.031 RESID 103 (I): CA 63.165 63.165 63.710 -0.545 RESID 103 (I): CB 37.765 37.765 37.624 0.141 RESID 103 (I): H 8.234 8.234 8.093 0.141 RESID 104 (T): N 119.374 119.374 117.216 2.158 RESID 104 (T): HA 4.045 4.045 4.044 0.001 RESID 104 (T): C 175.612 175.612 176.798 -1.186 RESID 104 (T): CA 66.568 66.568 66.796 -0.228 RESID 104 (T): CB 68.077 68.077 68.449 -0.372 RESID 104 (T): H 6.947 6.947 7.643 -0.696 RESID 105 (V): N 123.263 123.263 120.958 2.305 RESID 105 (V): HA 3.438 3.438 3.049 0.389 RESID 105 (V): C 177.322 177.322 177.330 -0.008 RESID 105 (V): CA 67.947 67.947 65.520 2.427 RESID 105 (V): CB 31.269 31.269 30.910 0.359 RESID 105 (V): H 7.407 7.407 8.197 -0.790 RESID 106 (D): N 119.972 119.972 119.589 0.383 RESID 106 (D): HA 4.322 4.322 4.418 -0.096 RESID 106 (D): C 179.747 179.747 178.217 1.530 RESID 106 (D): CA 58.235 58.235 57.747 0.488 RESID 106 (D): CB 40.362 40.362 41.084 -0.722 RESID 106 (D): H 8.627 8.627 7.988 0.639 RESID 107 (R): N 121.033 121.033 119.180 1.853 RESID 107 (R): HA 4.178 4.178 4.147 0.031 RESID 107 (R): C 179.485 179.485 178.388 1.097 RESID 107 (R): CA 59.580 59.580 58.657 0.923 RESID 107 (R): CB 30.208 30.208 29.429 0.779 RESID 107 (R): H 8.356 8.356 7.773 0.583 RESID 108 (L): N 121.463 121.463 120.900 0.563 RESID 108 (L): HA 4.305 4.305 4.159 0.146 RESID 108 (L): C 178.852 178.852 178.846 0.006 RESID 108 (L): CA 57.882 57.882 57.656 0.226 RESID 108 (L): CB 41.315 41.315 41.228 0.087 RESID 108 (L): H 8.790 8.790 7.803 0.987 RESID 109 (V): N 120.233 120.233 116.410 3.823 RESID 109 (V): HA 3.400 3.400 3.633 -0.233 RESID 109 (V): C 177.019 177.019 177.621 -0.602 RESID 109 (V): CA 68.046 68.046 66.988 1.058 RESID 109 (V): CB 31.189 31.189 31.271 -0.082 RESID 109 (V): H 8.787 8.787 7.859 0.927 RESID 110 (S): N 112.862 112.862 116.082 -3.220 RESID 110 (S): HA 4.300 4.300 3.977 0.323 RESID 110 (S): C 176.770 176.770 176.788 -0.018 RESID 110 (S): CA 61.744 61.744 61.463 0.281 RESID 110 (S): CB 62.742 62.742 62.822 -0.080 RESID 110 (S): H 7.605 7.605 7.926 -0.321 RESID 111 (K): N 122.319 122.319 121.884 0.435 RESID 111 (K): HA 4.061 4.061 4.059 0.002 RESID 111 (K): C 178.309 178.309 178.654 -0.345 RESID 111 (K): CA 59.814 59.814 59.280 0.534 RESID 111 (K): CB 32.509 32.509 32.569 -0.060 RESID 111 (K): H 8.156 8.156 8.054 0.102 RESID 112 (A): N 124.147 124.147 121.033 3.114 RESID 112 (A): HA 4.099 4.099 4.313 -0.214 RESID 112 (A): C 179.445 179.445 179.002 0.443 RESID 112 (A): CA 55.226 55.226 54.270 0.956 RESID 112 (A): CB 19.974 19.974 19.035 0.939 RESID 112 (A): H 8.278 8.278 7.521 0.757 RESID 113 (L): N 116.195 116.195 120.236 -4.041 RESID 113 (L): HA 3.751 3.751 3.998 -0.247 RESID 113 (L): C 179.537 179.537 178.041 1.496 RESID 113 (L): CA 57.744 57.744 57.824 -0.080 RESID 113 (L): CB 40.555 40.555 41.758 -1.203 RESID 113 (L): H 8.021 8.021 8.477 -0.456 RESID 114 (N): N 116.570 116.570 117.522 -0.952 RESID 114 (N): HA 4.546 4.546 4.754 -0.208 RESID 114 (N): C 177.136 177.136 177.384 -0.248 RESID 114 (N): CA 55.764 55.764 56.043 -0.279 RESID 114 (N): CB 38.623 38.623 38.314 0.309 RESID 114 (N): H 8.212 8.212 8.265 -0.053 RESID 115 (M): N 122.055 122.055 119.470 2.585 RESID 115 (M): HA 4.010 4.010 4.075 -0.065 RESID 115 (M): C 177.681 177.681 177.535 0.146 RESID 115 (M): CA 59.445 59.445 59.446 -0.000 RESID 115 (M): CB 31.616 31.616 32.234 -0.618 RESID 115 (M): H 7.937 7.937 7.627 0.310 RESID 116 (W): N 117.115 117.115 118.462 -1.347 RESID 116 (W): HA 4.518 4.518 4.257 0.261 RESID 116 (W): C 179.054 179.054 179.282 -0.228 RESID 116 (W): CA 59.511 59.511 58.810 0.701 RESID 116 (W): CB 30.873 30.873 29.374 1.499 RESID 116 (W): H 6.783 6.783 7.388 -0.606 RESID 117 (G): N 104.511 104.511 106.607 -2.096 RESID 117 (G): C 175.035 175.035 176.231 -1.196 RESID 117 (G): CA 46.997 46.997 46.739 0.258 RESID 117 (G): H 9.302 9.302 8.323 0.979 RESID 118 (K): N 118.580 118.580 119.913 -1.333 RESID 118 (K): HA 4.207 4.207 4.092 0.115 RESID 118 (K): C 177.235 177.235 177.278 -0.043 RESID 118 (K): CA 57.891 57.891 57.813 0.078 RESID 118 (K): CB 31.905 31.905 32.091 -0.186 RESID 118 (K): H 7.940 7.940 8.077 -0.137 RESID 119 (E): N 113.749 113.749 116.546 -2.797 RESID 119 (E): HA 4.838 4.838 4.504 0.334 RESID 119 (E): C 178.024 178.024 175.396 2.628 RESID 119 (E): CA 55.275 55.275 55.929 -0.654 RESID 119 (E): CB 30.686 30.686 30.343 0.343 RESID 119 (E): H 7.763 7.763 7.623 0.140 RESID 120 (I): N 111.144 111.144 113.382 -2.238 RESID 120 (I): HA 5.371 5.371 4.737 0.634 RESID 120 (I): C 174.033 174.033 174.338 -0.305 RESID 120 (I): CA 58.454 58.454 57.726 0.728 RESID 120 (I): CB 41.929 41.929 39.973 1.956 RESID 120 (I): H 7.518 7.518 7.647 -0.129 RESID 121 (P): HA 4.662 4.662 4.521 0.141 RESID 121 (P): C 174.784 174.784 176.123 -1.339 RESID 121 (P): CA 62.015 62.015 62.953 -0.938 RESID 121 (P): CB 29.385 29.385 30.160 -0.775 RESID 122 (L): N 121.531 121.531 119.052 2.479 RESID 122 (L): HA 4.339 4.339 4.430 -0.091 RESID 122 (L): C 173.977 173.977 176.942 -2.965 RESID 122 (L): CA 54.558 54.558 54.782 -0.224 RESID 122 (L): CB 45.399 45.399 42.961 2.438 RESID 122 (L): H 6.847 6.847 7.584 -0.737 RESID 123 (H): N 121.054 121.054 116.601 4.453 RESID 123 (H): HA 4.607 4.607 4.457 0.149 RESID 123 (H): C 172.820 172.820 173.218 -0.398 RESID 123 (H): CA 54.509 54.509 55.340 -0.831 RESID 123 (H): CB 33.110 33.110 32.171 0.939 RESID 123 (H): H 7.760 7.760 8.198 -0.438 RESID 124 (F): N 120.465 120.465 124.312 -3.847 RESID 124 (F): HA 5.834 5.834 5.639 0.195 RESID 124 (F): C 175.677 175.677 175.415 0.262 RESID 124 (F): CA 56.292 56.292 55.660 0.632 RESID 124 (F): CB 41.822 41.822 40.783 1.039 RESID 124 (F): H 8.306 8.306 8.440 -0.134 RESID 125 (R): N 124.008 124.008 123.864 0.144 RESID 125 (R): HA 4.711 4.711 4.912 -0.201 RESID 125 (R): C 172.901 172.901 175.493 -2.592 RESID 125 (R): CA 54.274 54.274 54.683 -0.409 RESID 125 (R): CB 33.822 33.822 34.292 -0.470 RESID 125 (R): H 8.426 8.426 9.231 -0.805 RESID 126 (K): N 130.004 130.004 125.167 4.837 RESID 126 (K): HA 3.383 3.383 4.261 -0.878 RESID 126 (K): C 176.126 176.126 175.573 0.553 RESID 126 (K): CA 56.181 56.181 56.033 0.148 RESID 126 (K): CB 33.027 33.027 32.953 0.075 RESID 126 (K): H 8.481 8.481 8.513 -0.032 RESID 127 (V): N 125.288 125.288 119.960 5.328 RESID 127 (V): HA 4.505 4.505 4.235 0.270 RESID 127 (V): C 175.565 175.565 175.380 0.185 RESID 127 (V): CA 59.949 59.949 61.710 -1.761 RESID 127 (V): CB 34.362 34.362 33.154 1.208 RESID 127 (V): H 8.721 8.721 7.855 0.866 RESID 128 (V): N 117.467 117.467 118.002 -0.535 RESID 128 (V): HA 4.329 4.329 4.047 0.282 RESID 128 (V): C 174.622 174.622 175.233 -0.611 RESID 128 (V): CA 62.118 62.118 61.746 0.372 RESID 128 (V): CB 32.510 32.510 32.336 0.174 RESID 128 (V): H 8.406 8.406 7.973 0.433 RESID 129 (W): N 119.986 119.986 122.464 -2.478 RESID 129 (W): HA 4.716 4.716 4.933 -0.217 RESID 129 (W): C 174.536 174.536 176.201 -1.665 RESID 129 (W): CA 55.917 55.917 56.703 -0.785 RESID 129 (W): CB 32.014 32.014 29.140 2.874 RESID 129 (W): H 7.435 7.435 7.335 0.100 RESID 130 (G): N 109.900 109.900 111.591 -1.691 RESID 130 (G): C 173.187 173.187 173.877 -0.690 RESID 130 (G): CA 44.480 44.480 44.224 0.256 RESID 130 (G): H 8.006 8.006 8.197 -0.191 RESID 131 (T): N 116.142 116.142 115.651 0.491 RESID 131 (T): HA 4.162 4.162 4.379 -0.217 RESID 131 (T): C 172.766 172.766 173.884 -1.118 RESID 131 (T): CA 63.212 63.212 62.488 0.724 RESID 131 (T): CB 69.308 69.308 69.658 -0.350 RESID 131 (T): H 8.233 8.233 8.294 -0.061 RESID 132 (A): N 129.807 129.807 125.094 4.713 RESID 132 (A): HA 4.516 4.516 4.596 -0.080 RESID 132 (A): C 175.358 175.358 176.456 -1.098 RESID 132 (A): CA 49.366 49.366 50.466 -1.100 RESID 132 (A): CB 22.798 22.798 21.300 1.498 RESID 132 (A): H 7.962 7.962 8.457 -0.495 RESID 133 (D): N 122.896 122.896 119.905 2.991 RESID 133 (D): HA 4.421 4.421 4.612 -0.191 RESID 133 (D): C 177.314 177.314 177.090 0.224 RESID 133 (D): CA 57.919 57.919 56.819 1.100 RESID 133 (D): CB 40.471 40.471 41.819 -1.348 RESID 133 (D): H 8.251 8.251 8.323 -0.072 RESID 134 (I): N 125.472 125.472 121.588 3.884 RESID 134 (I): HA 4.143 4.143 4.334 -0.191 RESID 134 (I): C 174.201 174.201 175.262 -1.061 RESID 134 (I): CA 61.271 61.271 59.509 1.762 RESID 134 (I): CB 38.710 38.710 35.796 2.914 RESID 134 (I): H 8.802 8.802 8.603 0.199 RESID 135 (M): N 127.265 127.265 128.134 -0.869 RESID 135 (M): HA 5.192 5.192 5.450 -0.258 RESID 135 (M): C 176.206 176.206 175.791 0.415 RESID 135 (M): CA 53.626 53.626 52.542 1.084 RESID 135 (M): CB 32.639 32.639 33.290 -0.651 RESID 135 (M): H 7.418 7.418 8.972 -1.554 RESID 136 (I): N 125.440 125.440 124.178 1.262 RESID 136 (I): HA 5.589 5.589 4.911 0.678 RESID 136 (I): C 175.190 175.190 175.918 -0.728 RESID 136 (I): CA 60.108 60.108 59.017 1.091 RESID 136 (I): CB 40.940 40.940 36.671 4.269 RESID 136 (I): H 9.124 9.124 8.748 0.376 RESID 137 (G): N 112.211 112.211 114.645 -2.434 RESID 137 (G): C 170.855 170.855 172.123 -1.268 RESID 137 (G): CA 45.405 45.405 44.254 1.151 RESID 137 (G): H 8.594 8.594 8.276 0.318 RESID 138 (F): N 119.463 119.463 118.263 1.200 RESID 138 (F): HA 5.496 5.496 5.535 -0.039 RESID 138 (F): C 175.186 175.186 174.566 0.620 RESID 138 (F): CA 55.995 55.995 54.154 1.841 RESID 138 (F): CB 41.442 41.442 41.145 0.297 RESID 138 (F): H 7.857 7.857 8.295 -0.438 RESID 139 (A): N 123.914 123.914 125.383 -1.469 RESID 139 (A): HA 4.731 4.731 4.405 0.326 RESID 139 (A): C 174.613 174.613 175.375 -0.762 RESID 139 (A): CA 51.035 51.035 52.162 -1.127 RESID 139 (A): CB 22.472 22.472 20.836 1.636 RESID 139 (A): H 8.955 8.955 9.233 -0.278 RESID 140 (R): N 118.339 118.339 119.658 -1.319 RESID 140 (R): HA 5.106 5.106 4.887 0.219 RESID 140 (R): C 176.201 176.201 178.081 -1.880 RESID 140 (R): CA 54.166 54.166 54.844 -0.678 RESID 140 (R): CB 33.469 33.469 32.213 1.256 RESID 140 (R): H 8.546 8.546 8.503 0.043 RESID 141 (G): N 108.916 108.916 108.912 0.004 RESID 141 (G): C 175.595 175.595 175.289 0.306 RESID 141 (G): CA 46.290 46.290 47.318 -1.028 RESID 141 (G): H 8.989 8.989 8.913 0.076 RESID 142 (A): N 121.448 121.448 121.816 -0.368 RESID 142 (A): HA 4.408 4.408 4.308 0.100 RESID 142 (A): C 177.027 177.027 177.732 -0.705 RESID 142 (A): CA 53.277 53.277 52.852 0.425 RESID 142 (A): CB 17.964 17.964 18.115 -0.151 RESID 142 (A): H 8.642 8.642 8.263 0.379 RESID 143 (H): N 120.356 120.356 114.565 5.791 RESID 143 (H): HA 5.157 5.157 4.485 0.672 RESID 143 (H): C 174.303 174.303 176.108 -1.805 RESID 143 (H): CA 55.453 55.453 55.711 -0.258 RESID 143 (H): CB 27.791 27.791 29.475 -1.684 RESID 143 (H): H 8.990 8.990 7.992 0.998 RESID 144 (G): N 112.517 112.517 107.765 4.752 RESID 144 (G): C 173.758 173.758 173.231 0.527 RESID 144 (G): CA 46.095 46.095 44.644 1.451 RESID 144 (G): H 5.175 5.175 7.595 -2.420 RESID 145 (D): N 117.762 117.762 118.396 -0.634 RESID 145 (D): HA 4.698 4.698 4.658 0.040 RESID 145 (D): C 175.851 175.851 174.857 0.994 RESID 145 (D): CA 51.959 51.959 52.745 -0.786 RESID 145 (D): CB 41.799 41.799 42.514 -0.715 RESID 145 (D): H 7.096 7.096 7.563 -0.467 RESID 146 (S): N 125.540 125.540 115.737 9.803 RESID 146 (S): HA 4.204 4.204 4.331 -0.127 RESID 146 (S): C 172.319 172.319 173.535 -1.216 RESID 146 (S): CA 58.862 58.862 58.670 0.192 RESID 146 (S): CB 62.933 62.933 63.652 -0.719 RESID 146 (S): H 8.261 8.261 8.293 -0.032 RESID 147 (Y): N 120.757 120.757 118.155 2.602 RESID 147 (Y): HA 4.822 4.822 4.230 0.592 RESID 147 (Y): C 170.372 170.372 173.528 -3.156 RESID 147 (Y): CA 53.268 53.268 57.600 -4.332 RESID 147 (Y): CB 38.296 38.296 38.160 0.136 RESID 147 (Y): H 7.450 7.450 8.357 -0.907 RESID 148 (P): HA 4.872 4.872 4.250 0.622 RESID 148 (P): C 179.009 179.009 176.113 2.896 RESID 148 (P): CA 63.375 63.375 62.261 1.114 RESID 148 (P): CB 30.909 30.909 32.139 -1.230 RESID 149 (F): N 120.514 120.514 117.075 3.439 RESID 149 (F): C 176.813 176.813 175.354 1.459 RESID 149 (F): CA 58.453 58.453 58.805 -0.352 RESID 149 (F): CB 38.573 38.573 38.330 0.243 RESID 149 (F): H 8.024 8.024 7.335 0.689 RESID 150 (D): N 115.555 115.555 114.694 0.861 RESID 150 (D): HA 4.839 4.839 4.416 0.423 RESID 150 (D): C 177.007 177.007 176.878 0.129 RESID 150 (D): CA 53.871 53.871 55.303 -1.432 RESID 150 (D): CB 41.936 41.936 39.677 2.259 RESID 150 (D): H 7.511 7.511 7.978 -0.467 RESID 151 (G): N 110.650 110.650 109.174 1.476 RESID 151 (G): C 170.281 170.281 172.423 -2.142 RESID 151 (G): CA 44.398 44.398 44.877 -0.479 RESID 151 (G): H 9.080 9.080 8.604 0.476 RESID 152 (P): HA 4.056 4.056 4.130 -0.074 RESID 152 (P): C 178.300 178.300 176.943 1.357 RESID 152 (P): CA 63.850 63.850 63.154 0.696 RESID 152 (P): CB 31.260 31.260 31.904 -0.644 RESID 153 (G): N 118.783 118.783 113.403 5.380 RESID 153 (G): C 174.098 174.098 172.937 1.161 RESID 153 (G): CA 43.606 43.606 44.479 -0.873 RESID 153 (G): H 11.431 11.431 8.185 3.246 RESID 154 (N): N 120.679 120.679 123.106 -2.427 RESID 154 (N): HA 4.244 4.244 4.427 -0.183 RESID 154 (N): C 174.636 174.636 175.580 -0.944 RESID 154 (N): CA 56.668 56.668 54.610 2.058 RESID 154 (N): CB 36.971 36.971 39.167 -2.196 RESID 154 (N): H 9.247 9.247 8.521 0.726 RESID 155 (T): N 118.252 118.252 110.608 7.644 RESID 155 (T): HA 5.577 5.577 4.064 1.513 RESID 155 (T): C 176.596 176.596 172.842 3.754 RESID 155 (T): CA 61.731 61.731 63.147 -1.416 RESID 155 (T): CB 71.325 71.325 68.700 2.626 RESID 155 (T): H 9.501 9.501 8.689 0.812 RESID 156 (L): N 122.598 122.598 121.900 0.698 RESID 156 (L): HA 4.871 4.871 4.646 0.225 RESID 156 (L): C 175.655 175.655 175.908 -0.253 RESID 156 (L): CA 55.538 55.538 56.394 -0.856 RESID 156 (L): CB 44.511 44.511 43.106 1.405 RESID 156 (L): H 8.492 8.492 8.362 0.130 RESID 157 (A): N 115.389 115.389 115.540 -0.151 RESID 157 (A): HA 5.035 5.035 4.484 0.551 RESID 157 (A): C 175.739 175.739 175.001 0.738 RESID 157 (A): CA 50.939 50.939 51.465 -0.526 RESID 157 (A): CB 22.454 22.454 20.787 1.667 RESID 157 (A): H 7.567 7.567 7.777 -0.210 RESID 158 (H): N 111.900 111.900 117.242 -5.342 RESID 158 (H): HA 4.605 4.605 4.797 -0.192 RESID 158 (H): C 170.186 170.186 172.273 -2.087 RESID 158 (H): CA 56.075 56.075 54.154 1.921 RESID 158 (H): CB 30.186 30.186 31.575 -1.389 RESID 158 (H): H 8.757 8.757 7.886 0.871 RESID 159 (A): N 118.286 118.286 126.179 -7.893 RESID 159 (A): HA 4.654 4.654 4.081 0.573 RESID 159 (A): C 174.036 174.036 175.252 -1.216 RESID 159 (A): CA 51.133 51.133 50.256 0.877 RESID 159 (A): CB 24.037 24.037 21.777 2.260 RESID 159 (A): H 6.110 6.110 8.233 -2.123 RESID 160 (F): N 117.937 117.937 117.038 0.899 RESID 160 (F): HA 4.503 4.503 4.820 -0.317 RESID 160 (F): C 174.455 174.455 174.715 -0.260 RESID 160 (F): CA 56.813 56.813 54.490 2.323 RESID 160 (F): CB 42.194 42.194 41.710 0.484 RESID 160 (F): H 7.912 7.912 7.731 0.181 RESID 161 (A): N 123.531 123.531 122.660 0.871 RESID 161 (A): HA 4.491 4.491 4.775 -0.284 RESID 161 (A): C 175.503 175.503 176.578 -1.075 RESID 161 (A): CA 50.633 50.633 49.650 0.983 RESID 161 (A): CB 16.556 16.556 19.319 -2.763 RESID 161 (A): H 8.107 8.107 8.589 -0.482 RESID 162 (P): HA 2.910 2.910 4.458 -1.548 RESID 162 (P): C 173.465 173.465 175.928 -2.463 RESID 162 (P): CA 64.257 64.257 63.221 1.036 RESID 162 (P): CB 31.242 31.242 30.360 0.882 RESID 163 (G): N 107.206 107.206 109.616 -2.410 RESID 163 (G): C 172.092 172.092 172.867 -0.775 RESID 163 (G): CA 43.993 43.993 44.938 -0.945 RESID 163 (G): H 5.997 5.997 8.232 -2.235 RESID 165 (G): N 103.110 103.110 109.336 -6.226 RESID 165 (G): C 177.158 177.158 175.485 1.673 RESID 165 (G): CA 44.243 44.243 46.838 -2.595 RESID 165 (G): H 9.145 9.145 8.532 0.613 RESID 166 (L): HA 4.179 4.179 4.266 -0.087 RESID 166 (L): C 176.437 176.437 177.289 -0.852 RESID 166 (L): CA 56.200 56.200 55.281 0.919 RESID 166 (L): CB 41.834 41.834 42.178 -0.344 RESID 167 (G): N 103.318 103.318 103.827 -0.509 RESID 167 (G): C 174.803 174.803 174.802 0.001 RESID 167 (G): CA 47.233 47.233 44.893 2.340 RESID 167 (G): H 7.768 7.768 7.573 0.195 RESID 168 (G): N 121.051 121.051 110.492 10.559 RESID 168 (G): C 172.122 172.122 174.482 -2.360 RESID 168 (G): CA 46.602 46.602 45.409 1.193 RESID 168 (G): H 7.698 7.698 8.307 -0.609 RESID 169 (D): N 123.641 123.641 122.080 1.561 RESID 169 (D): C 173.942 173.942 173.902 0.040 RESID 169 (D): CA 55.842 55.842 54.469 1.373 RESID 169 (D): CB 39.870 39.870 42.149 -2.279 RESID 169 (D): H 8.595 8.595 7.654 0.941 RESID 170 (A): N 119.366 119.366 123.724 -4.358 RESID 170 (A): HA 4.730 4.730 4.337 0.393 RESID 170 (A): C 174.593 174.593 175.191 -0.598 RESID 170 (A): CA 51.124 51.124 50.657 0.467 RESID 170 (A): CB 22.335 22.335 21.251 1.084 RESID 170 (A): H 8.324 8.324 8.525 -0.201 RESID 171 (H): N 120.239 120.239 121.255 -1.016 RESID 171 (H): HA 5.748 5.748 5.477 0.271 RESID 171 (H): C 172.949 172.949 173.892 -0.943 RESID 171 (H): CA 50.724 50.724 52.943 -2.219 RESID 171 (H): CB 34.541 34.541 33.037 1.504 RESID 171 (H): H 8.499 8.499 7.644 0.855 RESID 172 (F): N 121.125 121.125 120.971 0.154 RESID 172 (F): HA 4.528 4.528 4.520 0.008 RESID 172 (F): C 173.875 173.875 174.134 -0.259 RESID 172 (F): CA 56.920 56.920 56.560 0.360 RESID 172 (F): CB 41.903 41.903 41.024 0.879 RESID 172 (F): H 8.445 8.445 8.926 -0.481 RESID 173 (D): N 124.014 124.014 122.823 1.191 RESID 173 (D): HA 3.914 3.914 4.929 -1.015 RESID 173 (D): C 178.613 178.613 177.918 0.695 RESID 173 (D): CA 54.798 54.798 53.764 1.034 RESID 173 (D): CB 40.743 40.743 41.227 -0.484 RESID 173 (D): H 7.927 7.927 8.602 -0.675 RESID 174 (E): N 132.469 132.469 127.063 5.406 RESID 174 (E): C 176.442 176.442 177.244 -0.802 RESID 174 (E): CA 57.184 57.184 58.814 -1.630 RESID 174 (E): CB 30.285 30.285 29.284 1.001 RESID 174 (E): H 9.528 9.528 8.758 0.770 RESID 175 (D): N 117.394 117.394 118.990 -1.596 RESID 175 (D): HA 4.793 4.793 4.686 0.107 RESID 175 (D): C 176.645 176.645 176.520 0.125 RESID 175 (D): CA 55.931 55.931 55.490 0.441 RESID 175 (D): CB 40.141 40.141 41.551 -1.411 RESID 175 (D): H 8.768 8.768 8.737 0.031 RESID 176 (E): N 116.493 116.493 118.720 -2.227 RESID 176 (E): C 175.038 175.038 175.783 -0.745 RESID 176 (E): CA 53.665 53.665 55.452 -1.787 RESID 176 (E): CB 26.223 26.223 30.566 -4.343 RESID 176 (E): H 7.159 7.159 8.198 -1.039 RESID 177 (R): N 122.186 122.186 119.467 2.719 RESID 177 (R): HA 4.689 4.689 4.207 0.482 RESID 177 (R): C 174.482 174.482 174.486 -0.004 RESID 177 (R): CA 53.687 53.687 55.196 -1.509 RESID 177 (R): CB 29.084 29.084 30.829 -1.745 RESID 177 (R): H 7.560 7.560 8.207 -0.647 RESID 178 (W): N 129.179 129.179 124.754 4.425 RESID 178 (W): HA 5.100 5.100 5.355 -0.255 RESID 178 (W): C 176.298 176.298 176.601 -0.303 RESID 178 (W): CA 56.813 56.813 55.898 0.915 RESID 178 (W): CB 31.197 31.197 31.768 -0.571 RESID 178 (W): H 8.807 8.807 8.447 0.360 RESID 179 (T): N 112.792 112.792 116.654 -3.862 RESID 179 (T): HA 4.985 4.985 4.537 0.448 RESID 179 (T): C 172.765 172.765 172.238 0.527 RESID 179 (T): CA 59.106 59.106 60.952 -1.846 RESID 179 (T): CB 71.786 71.786 69.862 1.924 RESID 179 (T): H 8.974 8.974 8.702 0.272 RESID 180 (D): N 122.074 122.074 124.602 -2.528 RESID 180 (D): HA 4.463 4.463 4.842 -0.379 RESID 180 (D): C 176.366 176.366 178.163 -1.797 RESID 180 (D): CA 53.043 53.043 55.937 -2.894 RESID 180 (D): CB 41.728 41.728 42.119 -0.391 RESID 180 (D): H 8.485 8.485 8.874 -0.389 RESID 181 (G): N 110.123 110.123 108.357 1.766 RESID 181 (G): C 174.325 174.325 175.342 -1.017 RESID 181 (G): CA 47.661 47.661 46.673 0.988 RESID 181 (G): H 8.569 8.569 8.713 -0.144 RESID 182 (S): N 115.562 115.562 115.340 0.222 RESID 182 (S): HA 4.519 4.519 4.570 -0.051 RESID 182 (S): C 173.783 173.783 173.630 0.153 RESID 182 (S): CA 57.965 57.965 57.921 0.044 RESID 182 (S): CB 64.166 64.166 64.136 0.030 RESID 182 (S): H 8.160 8.160 7.778 0.382 RESID 183 (S): N 117.153 117.153 114.858 2.295 RESID 183 (S): HA 4.275 4.275 4.128 0.147 RESID 183 (S): C 173.333 173.333 174.624 -1.291 RESID 183 (S): CA 59.902 59.902 58.940 0.962 RESID 183 (S): CB 64.941 64.941 62.385 2.556 RESID 183 (S): H 7.796 7.796 7.627 0.169 RESID 184 (L): N 122.351 122.351 120.554 1.797 RESID 184 (L): HA 4.392 4.392 4.477 -0.085 RESID 184 (L): C 176.250 176.250 175.867 0.383 RESID 184 (L): CA 55.575 55.575 55.618 -0.043 RESID 184 (L): CB 42.081 42.081 43.315 -1.234 RESID 184 (L): H 8.092 8.092 8.151 -0.059 RESID 185 (G): N 108.871 108.871 106.539 2.332 RESID 185 (G): C 172.375 172.375 173.870 -1.495 RESID 185 (G): CA 44.380 44.380 43.914 0.466 RESID 185 (G): H 7.960 7.960 7.472 0.488 RESID 186 (I): N 123.096 123.096 122.215 0.881 RESID 186 (I): HA 3.841 3.841 4.065 -0.224 RESID 186 (I): C 175.350 175.350 175.937 -0.587 RESID 186 (I): CA 58.401 58.401 59.194 -0.793 RESID 186 (I): CB 35.456 35.456 35.645 -0.189 RESID 186 (I): H 8.893 8.893 8.012 0.881 RESID 187 (N): N 127.167 127.167 126.413 0.754 RESID 187 (N): HA 4.353 4.353 4.842 -0.489 RESID 187 (N): C 175.849 175.849 176.721 -0.872 RESID 187 (N): CA 55.714 55.714 54.640 1.074 RESID 187 (N): CB 39.130 39.130 38.823 0.307 RESID 187 (N): H 8.580 8.580 8.580 0.000 RESID 188 (F): N 129.985 129.985 127.201 2.784 RESID 188 (F): HA 4.573 4.573 4.215 0.358 RESID 188 (F): C 175.578 175.578 177.277 -1.699 RESID 188 (F): CA 61.728 61.728 62.426 -0.698 RESID 188 (F): CB 39.432 39.432 39.461 -0.029 RESID 188 (F): H 9.361 9.361 8.300 1.061 RESID 189 (L): N 119.113 119.113 119.538 -0.425 RESID 189 (L): HA 3.801 3.801 4.146 -0.345 RESID 189 (L): C 179.601 179.601 178.218 1.383 RESID 189 (L): CA 58.509 58.509 58.071 0.438 RESID 189 (L): CB 39.877 39.877 41.309 -1.431 RESID 189 (L): H 8.562 8.562 8.339 0.223 RESID 190 (Y): HA 3.917 3.917 3.650 0.267 RESID 190 (Y): C 177.621 177.621 177.805 -0.184 RESID 190 (Y): CA 60.808 60.808 61.193 -0.385 RESID 190 (Y): CB 39.769 39.769 37.050 2.719 RESID 191 (A): N 120.352 120.352 120.691 -0.339 RESID 191 (A): HA 4.315 4.315 4.043 0.272 RESID 191 (A): C 180.252 180.252 178.902 1.350 RESID 191 (A): CA 55.182 55.182 54.272 0.910 RESID 191 (A): CB 19.142 19.142 18.472 0.670 RESID 191 (A): H 7.993 7.993 8.748 -0.755 RESID 192 (A): N 121.409 121.409 121.725 -0.316 RESID 192 (A): HA 4.057 4.057 4.111 -0.054 RESID 192 (A): C 178.575 178.575 179.556 -0.981 RESID 192 (A): CA 55.185 55.185 55.493 -0.308 RESID 192 (A): CB 16.198 16.198 18.224 -2.026 RESID 192 (A): H 9.297 9.297 8.341 0.956 RESID 193 (T): N 116.996 116.996 115.035 1.961 RESID 193 (T): HA 3.833 3.833 3.952 -0.119 RESID 193 (T): CA 69.138 69.138 68.092 1.046 RESID 193 (T): CB 67.365 67.365 68.280 -0.915 RESID 193 (T): H 8.226 8.226 7.753 0.473 RESID 194 (H): N 120.296 120.296 121.881 -1.585 RESID 194 (H): HA 4.236 4.236 4.212 0.024 RESID 194 (H): C 175.962 175.962 176.702 -0.740 RESID 194 (H): CA 59.747 59.747 58.239 1.508 RESID 194 (H): CB 27.919 27.919 30.055 -2.136 RESID 194 (H): H 7.782 7.782 7.480 0.302 RESID 195 (A): N 121.290 121.290 122.579 -1.289 RESID 195 (A): HA 4.156 4.156 3.986 0.170 RESID 195 (A): CA 55.964 55.964 54.967 0.997 RESID 195 (A): CB 18.710 18.710 18.524 0.186 RESID 195 (A): H 8.690 8.690 8.427 0.263 RESID 196 (L): N 114.899 114.899 118.709 -3.810 RESID 196 (L): HA 4.170 4.170 4.168 0.002 RESID 196 (L): C 177.946 177.946 179.784 -1.838 RESID 196 (L): CA 56.228 56.228 57.599 -1.371 RESID 196 (L): CB 39.776 39.776 41.023 -1.247 RESID 196 (L): H 8.715 8.715 8.853 -0.138 RESID 197 (G): N 107.901 107.901 104.625 3.276 RESID 197 (G): C 178.641 178.641 175.368 3.273 RESID 197 (G): CA 47.567 47.567 46.869 0.698 RESID 197 (G): H 7.546 7.546 8.229 -0.683 RESID 198 (H): N 122.017 122.017 120.180 1.837 RESID 198 (H): HA 4.857 4.857 4.451 0.406 RESID 198 (H): C 179.874 179.874 178.449 1.425 RESID 198 (H): CA 58.522 58.522 58.304 0.218 RESID 198 (H): CB 27.546 27.546 29.463 -1.917 RESID 198 (H): H 7.196 7.196 7.298 -0.102 RESID 199 (S): N 118.486 118.486 115.645 2.841 RESID 199 (S): HA 4.490 4.490 4.623 -0.133 RESID 199 (S): C 174.493 174.493 175.826 -1.333 RESID 199 (S): CA 58.173 58.173 60.746 -2.573 RESID 199 (S): CB 63.589 63.589 63.301 0.288 RESID 199 (S): H 7.884 7.884 7.814 0.070 RESID 200 (L): N 114.686 114.686 118.059 -3.373 RESID 200 (L): C 177.720 177.720 177.432 0.288 RESID 200 (L): CA 54.837 54.837 54.266 0.571 RESID 200 (L): CB 42.357 42.357 40.375 1.982 RESID 200 (L): H 7.108 7.108 6.802 0.306 RESID 201 (G): N 108.363 108.363 106.841 1.522 RESID 201 (G): C 174.008 174.008 174.896 -0.888 RESID 201 (G): CA 44.414 44.414 45.648 -1.234 RESID 201 (G): H 8.195 8.195 7.962 0.233 RESID 202 (M): N 119.635 119.635 120.479 -0.844 RESID 202 (M): HA 4.473 4.473 4.287 0.186 RESID 202 (M): C 176.593 176.593 175.736 0.857 RESID 202 (M): CA 54.500 54.500 56.717 -2.217 RESID 202 (M): CB 32.161 32.161 32.748 -0.587 RESID 202 (M): H 8.182 8.182 7.154 1.028 RESID 203 (G): N 109.749 109.749 110.271 -0.522 RESID 203 (G): C 174.042 174.042 173.775 0.267 RESID 203 (G): CA 43.004 43.004 43.172 -0.168 RESID 203 (G): H 8.405 8.405 8.407 -0.002 RESID 204 (H): N 115.732 115.732 118.070 -2.338 RESID 204 (H): HA 5.400 5.400 4.559 0.841 RESID 204 (H): C 174.430 174.430 174.358 0.072 RESID 204 (H): CA 54.814 54.814 56.693 -1.879 RESID 204 (H): CB 29.826 29.826 30.494 -0.668 RESID 204 (H): H 8.364 8.364 8.734 -0.370 RESID 205 (S): N 115.484 115.484 114.495 0.989 RESID 205 (S): HA 4.766 4.766 4.700 0.066 RESID 205 (S): C 173.611 173.611 175.095 -1.484 RESID 205 (S): CA 54.729 54.729 57.331 -2.602 RESID 205 (S): CB 65.855 65.855 66.144 -0.289 RESID 205 (S): H 7.231 7.231 8.409 -1.178 RESID 206 (S): N 119.263 119.263 118.018 1.245 RESID 206 (S): HA 3.701 3.701 4.626 -0.925 RESID 206 (S): C 173.635 173.635 174.159 -0.524 RESID 206 (S): CA 63.846 63.846 59.337 4.509 RESID 206 (S): CB 63.764 63.764 63.694 0.070 RESID 206 (S): H 8.289 8.289 8.705 -0.416 RESID 207 (D): N 126.646 126.646 122.372 4.274 RESID 207 (D): HA 4.929 4.929 4.633 0.296 RESID 207 (D): C 174.614 174.614 175.793 -1.179 RESID 207 (D): CA 51.272 51.272 52.444 -1.172 RESID 207 (D): CB 41.288 41.288 42.245 -0.957 RESID 207 (D): H 8.541 8.541 8.040 0.501 RESID 208 (P): HA 3.787 3.787 3.537 0.250 RESID 208 (P): C 177.467 177.467 175.759 1.708 RESID 208 (P): CA 62.836 62.836 63.636 -0.800 RESID 208 (P): CB 31.597 31.597 31.617 -0.020 RESID 209 (N): N 116.020 116.020 114.405 1.615 RESID 209 (N): HA 4.641 4.641 4.691 -0.051 RESID 209 (N): C 174.695 174.695 174.033 0.662 RESID 209 (N): CA 53.220 53.220 51.640 1.580 RESID 209 (N): CB 39.110 39.110 38.672 0.438 RESID 209 (N): H 8.350 8.350 7.582 0.768 RESID 210 (A): N 124.892 124.892 122.426 2.466 RESID 210 (A): HA 4.095 4.095 4.401 -0.306 RESID 210 (A): C 179.495 179.495 178.107 1.388 RESID 210 (A): CA 52.054 52.054 50.776 1.278 RESID 210 (A): CB 19.199 19.199 20.747 -1.548 RESID 210 (A): H 8.193 8.193 7.084 1.109 RESID 211 (V): N 130.402 130.402 122.923 7.479 RESID 211 (V): HA 4.263 4.263 3.776 0.487 RESID 211 (V): C 179.408 179.408 176.074 3.334 RESID 211 (V): CA 65.052 65.052 64.924 0.128 RESID 211 (V): CB 30.983 30.983 31.924 -0.941 RESID 211 (V): H 11.592 11.592 8.851 2.741 RESID 212 (M): N 113.285 113.285 114.837 -1.552 RESID 212 (M): C 176.996 176.996 174.496 2.500 RESID 212 (M): CA 53.614 53.614 53.593 0.021 RESID 212 (M): CB 26.975 26.975 32.663 -5.688 RESID 212 (M): H 7.724 7.724 7.658 0.066 RESID 213 (Y): N 129.919 129.919 123.321 6.598 RESID 213 (Y): HA 5.696 5.696 4.445 1.251 RESID 213 (Y): C 178.411 178.411 175.184 3.227 RESID 213 (Y): CA 57.131 57.131 56.965 0.167 RESID 213 (Y): CB 39.167 39.167 38.133 1.034 RESID 213 (Y): H 7.902 7.902 7.246 0.656 RESID 214 (P): HA 3.475 3.475 4.540 -1.065 RESID 214 (P): C 177.694 177.694 176.581 1.113 RESID 214 (P): CA 66.028 66.028 64.143 1.885 RESID 214 (P): CB 32.823 32.823 32.046 0.777 RESID 215 (T): N 104.450 104.450 114.333 -9.883 RESID 215 (T): HA 4.444 4.444 4.154 0.290 RESID 215 (T): C 173.429 173.429 173.256 0.173 RESID 215 (T): CA 60.528 60.528 61.602 -1.075 RESID 215 (T): CB 69.614 69.614 66.968 2.646 RESID 215 (T): H 6.407 6.407 7.314 -0.907 RESID 216 (Y): N 124.618 124.618 125.083 -0.465 RESID 216 (Y): HA 4.232 4.232 4.377 -0.145 RESID 216 (Y): C 175.669 175.669 175.474 0.195 RESID 216 (Y): CA 58.587 58.587 58.503 0.084 RESID 216 (Y): CB 40.891 40.891 38.785 2.106 RESID 216 (Y): H 8.331 8.331 7.807 0.524 RESID 217 (G): N 116.089 116.089 116.218 -0.129 RESID 217 (G): C 173.560 173.560 172.536 1.024 RESID 217 (G): CA 45.318 45.318 44.807 0.511 RESID 217 (G): H 7.695 7.695 8.442 -0.747 RESID 218 (N): N 120.167 120.167 118.245 1.922 RESID 218 (N): HA 4.666 4.666 4.893 -0.227 RESID 218 (N): C 175.343 175.343 174.675 0.668 RESID 218 (N): CA 53.615 53.615 53.242 0.373 RESID 218 (N): CB 38.546 38.546 40.574 -2.028 RESID 218 (N): H 8.237 8.237 8.095 0.142 RESID 219 (G): N 109.322 109.322 109.624 -0.302 RESID 219 (G): C 172.842 172.842 174.884 -2.042 RESID 219 (G): CA 44.718 44.718 45.782 -1.064 RESID 219 (G): H 8.027 8.027 8.463 -0.436 RESID 220 (D): N 123.006 123.006 125.752 -2.746 RESID 220 (D): H 8.273 8.273 8.055 0.218 RESID 221 (P): C 177.138 177.138 176.620 0.518 RESID 221 (P): CA 57.063 57.063 62.629 -5.566 RESID 221 (P): CB 31.696 31.696 32.675 -0.979 RESID 222 (Q): N 116.718 116.718 118.960 -2.242 RESID 222 (Q): HA 4.336 4.336 4.248 0.088 RESID 222 (Q): C 176.321 176.321 177.543 -1.222 RESID 222 (Q): CA 57.143 57.143 58.725 -1.582 RESID 222 (Q): CB 29.497 29.497 29.071 0.426 RESID 222 (Q): H 8.240 8.240 8.585 -0.345 RESID 223 (N): N 118.368 118.368 115.137 3.231 RESID 223 (N): HA 4.916 4.916 4.783 0.133 RESID 223 (N): C 173.271 173.271 174.403 -1.132 RESID 223 (N): CA 52.596 52.596 53.211 -0.615 RESID 223 (N): CB 39.215 39.215 39.845 -0.630 RESID 223 (N): H 7.946 7.946 8.094 -0.148 RESID 224 (F): N 118.429 118.429 117.796 0.633 RESID 224 (F): HA 4.451 4.451 4.144 0.307 RESID 224 (F): C 172.897 172.897 173.437 -0.540 RESID 224 (F): CA 58.409 58.409 57.613 0.796 RESID 224 (F): CB 39.701 39.701 37.911 1.790 RESID 224 (F): H 6.992 6.992 7.814 -0.822 RESID 225 (K): N 121.714 121.714 126.439 -4.725 RESID 225 (K): HA 4.430 4.430 3.777 0.653 RESID 225 (K): C 174.664 174.664 174.563 0.101 RESID 225 (K): CA 54.312 54.312 53.892 0.420 RESID 225 (K): CB 34.727 34.727 35.419 -0.692 RESID 225 (K): H 7.709 7.709 8.073 -0.364 RESID 226 (L): N 119.026 119.026 121.479 -2.453 RESID 226 (L): HA 4.140 4.140 4.077 0.063 RESID 226 (L): C 177.495 177.495 176.982 0.513 RESID 226 (L): CA 55.599 55.599 55.089 0.510 RESID 226 (L): CB 41.281 41.281 42.316 -1.035 RESID 226 (L): H 8.015 8.015 8.033 -0.018 RESID 227 (S): N 120.320 120.320 116.592 3.728 RESID 227 (S): HA 4.600 4.600 4.528 0.072 RESID 227 (S): C 175.492 175.492 175.512 -0.020 RESID 227 (S): CA 57.239 57.239 57.066 0.173 RESID 227 (S): CB 66.278 66.278 64.403 1.875 RESID 227 (S): H 9.654 9.654 7.926 1.728 RESID 228 (Q): N 127.511 127.511 125.491 2.020 RESID 228 (Q): HA 4.694 4.694 3.968 0.726 RESID 228 (Q): H 8.248 8.248 8.870 -0.622 RESID 229 (D): N 124.358 124.358 118.324 6.034 RESID 229 (D): HA 4.374 4.374 4.356 0.018 RESID 229 (D): C 178.793 178.793 178.517 0.276 RESID 229 (D): CA 58.142 58.142 57.108 1.034 RESID 229 (D): CB 43.242 43.242 40.081 3.160 RESID 229 (D): H 8.138 8.138 8.470 -0.332 RESID 230 (D): N 119.694 119.694 120.211 -0.517 RESID 230 (D): HA 4.422 4.422 4.494 -0.072 RESID 230 (D): C 177.736 177.736 178.226 -0.490 RESID 230 (D): CA 57.922 57.922 56.810 1.112 RESID 230 (D): CB 43.236 43.236 41.055 2.181 RESID 230 (D): H 7.393 7.393 7.545 -0.152 RESID 231 (I): N 120.364 120.364 119.910 0.454 RESID 231 (I): HA 3.665 3.665 3.736 -0.071 RESID 231 (I): C 177.631 177.631 177.906 -0.275 RESID 231 (I): CA 65.499 65.499 65.146 0.353 RESID 231 (I): CB 38.513 38.513 38.094 0.419 RESID 231 (I): H 8.115 8.115 7.901 0.214 RESID 232 (K): N 119.156 119.156 120.314 -1.158 RESID 232 (K): HA 4.114 4.114 4.028 0.086 RESID 232 (K): C 180.574 180.574 178.935 1.639 RESID 232 (K): CA 59.560 59.560 59.524 0.036 RESID 232 (K): CB 31.797 31.797 31.669 0.128 RESID 232 (K): H 8.607 8.607 8.368 0.239 RESID 233 (G): N 106.425 106.425 107.738 -1.313 RESID 233 (G): C 176.098 176.098 175.817 0.281 RESID 233 (G): CA 47.637 47.637 46.572 1.065 RESID 233 (G): H 8.075 8.075 7.591 0.484 RESID 234 (I): N 125.119 125.119 121.751 3.368 RESID 234 (I): C 178.231 178.231 177.207 1.024 RESID 234 (I): CA 61.593 61.593 63.240 -1.647 RESID 234 (I): CB 37.546 37.546 38.057 -0.511 RESID 234 (I): H 8.539 8.539 7.482 1.057 RESID 235 (Q): N 122.877 122.877 118.650 4.227 RESID 235 (Q): HA 4.357 4.357 4.011 0.346 RESID 235 (Q): C 180.105 180.105 178.239 1.866 RESID 235 (Q): CA 57.887 57.887 59.519 -1.632 RESID 235 (Q): CB 27.537 27.537 28.689 -1.151 RESID 235 (Q): H 8.296 8.296 8.710 -0.414 RESID 236 (K): N 123.678 123.678 117.888 5.790 RESID 236 (K): HA 4.082 4.082 4.250 -0.168 RESID 236 (K): C 178.169 178.169 177.582 0.587 RESID 236 (K): CA 59.376 59.376 58.478 0.897 RESID 236 (K): CB 31.978 31.978 31.848 0.130 RESID 236 (K): H 8.024 8.024 7.535 0.489 RESID 237 (L): N 116.873 116.873 119.243 -2.370 RESID 237 (L): HA 3.987 3.987 4.376 -0.389 RESID 237 (L): C 177.893 177.893 177.812 0.081 RESID 237 (L): CA 57.439 57.439 56.470 0.969 RESID 237 (L): CB 43.613 43.613 42.916 0.697 RESID 237 (L): H 6.888 6.888 7.618 -0.730 RESID 238 (Y): N 112.237 112.237 117.875 -5.638 RESID 238 (Y): HA 4.651 4.651 4.488 0.163 RESID 238 (Y): C 176.082 176.082 176.790 -0.708 RESID 238 (Y): CA 59.636 59.636 60.444 -0.808 RESID 238 (Y): CB 41.398 41.398 40.242 1.157 RESID 238 (Y): H 7.445 7.445 8.856 -1.411 RESID 239 (G): N 110.906 110.906 105.200 5.706 RESID 239 (G): C 171.269 171.269 172.600 -1.331 RESID 239 (G): CA 43.886 43.886 45.308 -1.422 RESID 239 (G): H 8.443 8.443 7.893 0.550 RESID 240 (K): N 114.281 114.281 122.840 -8.559 RESID 240 (K): HA 4.738 4.738 4.490 0.248 RESID 240 (K): C 177.527 177.527 176.673 0.854 RESID 240 (K): CA 54.958 54.958 56.068 -1.110 RESID 240 (K): CB 34.275 34.275 33.581 0.694 RESID 240 (K): H 7.873 7.873 8.450 -0.577 RESID 241 (R): N 123.758 123.758 122.558 1.200 RESID 241 (R): HA 3.997 3.997 4.477 -0.480 RESID 241 (R): C 176.026 176.026 175.287 0.739 RESID 241 (R): CA 57.492 57.492 56.378 1.114 RESID 241 (R): CB 30.371 30.371 30.991 -0.620 RESID 241 (R): H 7.742 7.742 8.502 -0.760 RESID 246 (K): HA 4.340 4.340 4.194 0.146 RESID 246 (K): C 175.403 175.403 176.971 -1.568 RESID 246 (K): CA 56.509 56.509 56.431 0.078 RESID 246 (K): CB 32.858 32.858 33.212 -0.354 N HA C CA CB H RESID 3 (E): -1.208 -0.503 -1.362 0.107 0.027 -0.366 RESID 4 (A): -0.631 0.311 -1.733 0.360 0.811 -0.411 RESID 5 (G): 0.373 ----- -0.565 1.617 ----- -0.286 RESID 6 (G): 1.326 ----- 0.048 0.159 ----- 0.361 RESID 7 (M): 0.443 0.255 -0.155 -2.056 -0.412 0.424 RESID 8 (S): 3.369 -0.511 0.186 1.201 0.499 0.007 RESID 9 (E): 0.379 0.217 -0.129 -0.320 -0.375 0.012 RESID 10 (L): 1.706 ----- 0.275 -0.601 -0.221 -0.135 RESID 11 (Q): 1.559 0.132 -0.207 -0.591 -0.475 0.037 RESID 12 (W): 0.684 0.039 0.696 0.216 -0.237 0.367 RESID 13 (E): 2.628 ----- 0.198 0.540 -0.438 0.140 RESID 14 (Q): 1.364 0.194 1.075 -0.029 -1.058 -0.001 RESID 15 (A): 2.084 0.486 0.098 -0.139 0.873 0.530 RESID 16 (Q): -0.019 -0.287 0.028 0.933 0.001 0.688 RESID 17 (D): 1.566 0.111 -0.531 1.063 1.246 0.249 RESID 18 (Y): -0.026 0.121 1.221 0.258 1.248 -0.205 RESID 19 (L): -1.326 -0.010 2.989 0.721 -1.248 0.333 RESID 20 (K): 6.525 -0.012 0.127 0.853 0.141 1.251 RESID 21 (R): -0.897 -0.196 -0.176 0.853 0.031 0.509 RESID 22 (F): -8.178 0.902 0.700 -1.850 0.113 0.592 RESID 23 (Y): 1.223 ----- -2.301 -1.190 -1.180 0.495 RESID 24 (L): 1.689 -0.387 1.861 1.917 -9.428 -0.474 RESID 25 (Y): -2.140 -0.274 -0.514 0.870 0.691 -0.820 RESID 26 (D): 3.373 -0.550 -0.862 -0.864 -1.918 0.102 RESID 27 (S): ----- ----- -1.094 -0.451 0.037 ----- RESID 28 (E): 0.248 0.153 -0.128 -1.670 -0.187 -0.212 RESID 29 (T): 2.548 -0.174 0.848 0.143 0.705 -0.221 RESID 30 (K): ----- 0.120 ----- ----- ----- 0.815 RESID 31 (N): ----- -0.293 ----- ----- -1.684 ----- RESID 32 (A): 2.834 0.047 -0.650 -0.593 -0.413 -0.268 RESID 33 (N): 0.718 0.069 -0.932 -1.165 0.005 -0.128 RESID 34 (S): 0.160 0.324 -0.903 -1.263 1.088 -0.199 RESID 35 (L): 3.490 -0.479 -0.299 0.225 -0.633 0.599 RESID 36 (E): 0.724 -0.056 -0.644 0.096 0.203 0.340 RESID 37 (A): -1.236 -0.033 1.600 0.617 -0.098 0.368 RESID 38 (K): 0.123 0.220 -1.105 -0.632 -0.477 0.278 RESID 39 (L): 2.653 0.003 -0.099 -0.193 -0.780 -0.095 RESID 40 (K): -0.492 0.699 0.757 0.255 -0.420 0.594 RESID 41 (E): 2.976 -0.045 0.037 0.738 0.973 0.102 RESID 42 (M): 3.126 -0.294 -0.347 1.272 -2.092 0.011 RESID 43 (Q): 1.643 -0.233 -1.350 1.343 -1.143 0.985 RESID 44 (K): -0.254 -0.218 0.769 1.359 0.224 0.963 RESID 45 (F): 3.330 -0.521 0.777 2.221 0.265 0.556 RESID 46 (F): -3.326 0.005 -2.060 1.347 -0.826 -0.289 RESID 47 (G): 2.715 ----- 0.206 1.790 ----- -0.507 RESID 48 (L): 2.468 0.257 -1.744 -1.648 0.753 1.135 RESID 49 (P): ----- -0.155 0.085 -0.257 -0.770 ----- RESID 50 (I): 9.495 0.016 1.017 -0.780 -1.188 0.646 RESID 51 (T): -1.709 0.095 1.240 0.305 1.433 -0.100 RESID 52 (G): 1.663 ----- -3.272 1.013 ----- 0.815 RESID 53 (M): -2.145 -0.786 0.592 -1.151 -0.424 0.538 RESID 54 (L): 2.514 -0.754 0.371 0.397 -2.842 -0.388 RESID 55 (N): -1.753 0.228 1.363 -1.335 1.991 -1.739 RESID 56 (S): 5.683 0.173 -0.077 -1.414 -0.156 0.253 RESID 57 (R): 1.898 -0.208 0.458 0.099 -0.905 -0.519 RESID 58 (V): -1.612 -0.395 -0.624 0.391 0.757 -0.374 RESID 59 (I): 1.666 -0.143 -0.664 0.528 -0.051 -0.596 RESID 60 (E): -0.874 -0.159 0.804 -0.476 -0.013 0.420 RESID 61 (I): 0.903 -0.451 1.747 0.392 -1.361 -0.134 RESID 62 (M): 4.708 -0.752 -1.077 2.038 -0.879 0.564 RESID 63 (Q): 0.546 0.145 0.145 -0.378 -0.201 -0.105 RESID 64 (K): 0.386 0.083 -0.161 1.304 -0.966 -0.011 RESID 65 (P): ----- -2.093 0.073 -0.117 -0.677 ----- RESID 66 (R): -7.683 -0.242 0.609 -2.379 3.457 -0.573 RESID 67 (C): 4.566 -0.138 0.294 1.115 -1.393 -0.382 RESID 68 (G): 2.892 ----- -1.105 1.347 ----- 0.394 RESID 69 (V): 6.362 -0.417 -0.332 3.584 0.044 1.453 RESID 70 (P): ----- 0.609 -1.195 1.012 -0.441 ----- RESID 71 (D): 0.106 -0.483 -0.091 1.530 -1.281 -0.530 RESID 72 (V): -2.271 -0.081 -0.212 -1.532 0.172 -1.243 RESID 73 (A): -3.837 -0.451 1.335 0.188 -0.777 -0.125 RESID 74 (E): 2.216 -0.370 1.304 0.497 -1.841 -0.162 RESID 75 (Y): 2.192 0.225 1.237 -0.049 -0.415 -0.252 RESID 76 (S): -0.075 -0.511 -1.024 -0.308 0.580 -0.466 RESID 77 (L): -3.272 0.119 -1.279 -2.193 -0.217 -0.542 RESID 78 (F): 6.697 0.426 -0.216 -2.014 2.627 -0.158 RESID 79 (P): ----- -0.131 0.325 1.248 -0.634 ----- RESID 80 (N): -1.539 -0.109 -0.357 -0.225 1.330 -0.483 RESID 81 (S): ----- 0.291 ----- -1.923 -0.708 ----- RESID 82 (P): ----- 0.030 -1.996 -0.986 -1.029 ----- RESID 83 (K): -3.645 -0.538 -0.894 -0.432 0.138 -0.231 RESID 84 (W): 1.940 -0.651 0.719 -0.009 2.272 -0.421 RESID 85 (T): -2.516 0.175 0.131 0.339 -0.474 0.578 RESID 86 (S): -0.137 0.278 -0.964 -1.695 0.552 -0.158 RESID 87 (K): 0.093 0.043 ----- -0.137 -0.522 -0.161 RESID 88 (V): 0.967 -0.132 0.840 -0.078 -1.196 0.100 RESID 89 (V): 7.201 -0.293 0.895 0.529 -1.150 -0.231 RESID 90 (T): 2.146 0.239 0.929 -0.612 -0.070 0.687 RESID 91 (Y): -0.992 0.112 -1.830 0.180 0.800 0.433 RESID 92 (R): -0.094 0.090 -0.774 0.465 -0.223 -0.498 RESID 93 (I): 1.822 0.227 -1.119 0.992 0.692 0.054 RESID 94 (V): -1.309 -0.116 -0.802 -0.157 0.645 1.137 RESID 95 (S): 0.909 0.050 -1.845 -0.570 0.596 -0.185 RESID 96 (Y): -2.898 -0.566 0.680 1.909 1.442 -0.020 RESID 97 (T): ----- ----- ----- -2.955 -2.160 ----- RESID 98 (R): 3.511 0.166 1.573 -1.355 -0.129 0.243 RESID 99 (D): 3.467 -0.287 0.630 1.642 0.835 0.632 RESID 100 (L): -2.253 0.264 -0.786 -0.691 1.587 -0.629 RESID 102 (H): ----- 0.082 0.243 -0.894 -1.693 ----- RESID 103 (I): -3.581 0.311 -0.031 -0.545 0.141 0.141 RESID 104 (T): 2.158 0.001 -1.186 -0.228 -0.372 -0.696 RESID 105 (V): 2.305 0.389 -0.008 2.427 0.359 -0.790 RESID 106 (D): 0.383 -0.096 1.530 0.488 -0.722 0.639 RESID 107 (R): 1.853 0.031 1.097 0.923 0.779 0.583 RESID 108 (L): 0.563 0.146 0.006 0.226 0.087 0.987 RESID 109 (V): 3.823 -0.233 -0.602 1.058 -0.082 0.927 RESID 110 (S): -3.220 0.323 -0.018 0.281 -0.080 -0.321 RESID 111 (K): 0.435 0.002 -0.345 0.534 -0.060 0.102 RESID 112 (A): 3.114 -0.214 0.443 0.956 0.939 0.757 RESID 113 (L): -4.041 -0.247 1.496 -0.080 -1.203 -0.456 RESID 114 (N): -0.952 -0.208 -0.248 -0.279 0.309 -0.053 RESID 115 (M): 2.585 -0.065 0.146 -0.000 -0.618 0.310 RESID 116 (W): -1.347 0.261 -0.228 0.701 1.499 -0.606 RESID 117 (G): -2.096 ----- -1.196 0.258 ----- 0.979 RESID 118 (K): -1.333 0.115 -0.043 0.078 -0.186 -0.137 RESID 119 (E): -2.797 0.334 2.628 -0.654 0.343 0.140 RESID 120 (I): -2.238 0.634 -0.305 0.728 1.956 -0.129 RESID 121 (P): ----- 0.141 -1.339 -0.938 -0.775 ----- RESID 122 (L): 2.479 -0.091 -2.965 -0.224 2.438 -0.737 RESID 123 (H): 4.453 0.149 -0.398 -0.831 0.939 -0.438 RESID 124 (F): -3.847 0.195 0.262 0.632 1.039 -0.134 RESID 125 (R): 0.144 -0.201 -2.592 -0.409 -0.470 -0.805 RESID 126 (K): 4.837 -0.878 0.553 0.148 0.075 -0.032 RESID 127 (V): 5.328 0.270 0.185 -1.761 1.208 0.866 RESID 128 (V): -0.535 0.282 -0.611 0.372 0.174 0.433 RESID 129 (W): -2.478 -0.217 -1.665 -0.785 2.874 0.100 RESID 130 (G): -1.691 ----- -0.690 0.256 ----- -0.191 RESID 131 (T): 0.491 -0.217 -1.118 0.724 -0.350 -0.061 RESID 132 (A): 4.713 -0.080 -1.098 -1.100 1.498 -0.495 RESID 133 (D): 2.991 -0.191 0.224 1.100 -1.348 -0.072 RESID 134 (I): 3.884 -0.191 -1.061 1.762 2.914 0.199 RESID 135 (M): -0.869 -0.258 0.415 1.084 -0.651 -1.554 RESID 136 (I): 1.262 0.678 -0.728 1.091 4.269 0.376 RESID 137 (G): -2.434 ----- -1.268 1.151 ----- 0.318 RESID 138 (F): 1.200 -0.039 0.620 1.841 0.297 -0.438 RESID 139 (A): -1.469 0.326 -0.762 -1.127 1.636 -0.278 RESID 140 (R): -1.319 0.219 -1.880 -0.678 1.256 0.043 RESID 141 (G): 0.004 ----- 0.306 -1.028 ----- 0.076 RESID 142 (A): -0.368 0.100 -0.705 0.425 -0.151 0.379 RESID 143 (H): 5.791 0.672 -1.805 -0.258 -1.684 0.998 RESID 144 (G): 4.752 ----- 0.527 1.451 ----- -2.420 RESID 145 (D): -0.634 0.040 0.994 -0.786 -0.715 -0.467 RESID 146 (S): 9.803 -0.127 -1.216 0.192 -0.719 -0.032 RESID 147 (Y): 2.602 0.592 -3.156 -4.332 0.136 -0.907 RESID 148 (P): ----- 0.622 2.896 1.114 -1.230 ----- RESID 149 (F): 3.439 ----- 1.459 -0.352 0.243 0.689 RESID 150 (D): 0.861 0.423 0.129 -1.432 2.259 -0.467 RESID 151 (G): 1.476 ----- -2.142 -0.479 ----- 0.476 RESID 152 (P): ----- -0.074 1.357 0.696 -0.644 ----- RESID 153 (G): 5.380 ----- 1.161 -0.873 ----- 3.246 RESID 154 (N): -2.427 -0.183 -0.944 2.058 -2.196 0.726 RESID 155 (T): 7.644 1.513 3.754 -1.416 2.626 0.812 RESID 156 (L): 0.698 0.225 -0.253 -0.856 1.405 0.130 RESID 157 (A): -0.151 0.551 0.738 -0.526 1.667 -0.210 RESID 158 (H): -5.342 -0.192 -2.087 1.921 -1.389 0.871 RESID 159 (A): -7.893 0.573 -1.216 0.877 2.260 -2.123 RESID 160 (F): 0.899 -0.317 -0.260 2.323 0.484 0.181 RESID 161 (A): 0.871 -0.284 -1.075 0.983 -2.763 -0.482 RESID 162 (P): ----- -1.548 -2.463 1.036 0.882 ----- RESID 163 (G): -2.410 ----- -0.775 -0.945 ----- -2.235 RESID 165 (G): -6.226 ----- 1.673 -2.595 ----- 0.613 RESID 166 (L): ----- -0.087 -0.852 0.919 -0.344 ----- RESID 167 (G): -0.509 ----- 0.001 2.340 ----- 0.195 RESID 168 (G): 10.559 ----- -2.360 1.193 ----- -0.609 RESID 169 (D): 1.561 ----- 0.040 1.373 -2.279 0.941 RESID 170 (A): -4.358 0.393 -0.598 0.467 1.084 -0.201 RESID 171 (H): -1.016 0.271 -0.943 -2.219 1.504 0.855 RESID 172 (F): 0.154 0.008 -0.259 0.360 0.879 -0.481 RESID 173 (D): 1.191 -1.015 0.695 1.034 -0.484 -0.675 RESID 174 (E): 5.406 ----- -0.802 -1.630 1.001 0.770 RESID 175 (D): -1.596 0.107 0.125 0.441 -1.411 0.031 RESID 176 (E): -2.227 ----- -0.745 -1.787 -4.343 -1.039 RESID 177 (R): 2.719 0.482 -0.004 -1.509 -1.745 -0.647 RESID 178 (W): 4.425 -0.255 -0.303 0.915 -0.571 0.360 RESID 179 (T): -3.862 0.448 0.527 -1.846 1.924 0.272 RESID 180 (D): -2.528 -0.379 -1.797 -2.894 -0.391 -0.389 RESID 181 (G): 1.766 ----- -1.017 0.988 ----- -0.144 RESID 182 (S): 0.222 -0.051 0.153 0.044 0.030 0.382 RESID 183 (S): 2.295 0.147 -1.291 0.962 2.556 0.169 RESID 184 (L): 1.797 -0.085 0.383 -0.043 -1.234 -0.059 RESID 185 (G): 2.332 ----- -1.495 0.466 ----- 0.488 RESID 186 (I): 0.881 -0.224 -0.587 -0.793 -0.189 0.881 RESID 187 (N): 0.754 -0.489 -0.872 1.074 0.307 0.000 RESID 188 (F): 2.784 0.358 -1.699 -0.698 -0.029 1.061 RESID 189 (L): -0.425 -0.345 1.383 0.438 -1.431 0.223 RESID 190 (Y): ----- 0.267 -0.184 -0.385 2.719 ----- RESID 191 (A): -0.339 0.272 1.350 0.910 0.670 -0.755 RESID 192 (A): -0.316 -0.054 -0.981 -0.308 -2.026 0.956 RESID 193 (T): 1.961 -0.119 ----- 1.046 -0.915 0.473 RESID 194 (H): -1.585 0.024 -0.740 1.508 -2.136 0.302 RESID 195 (A): -1.289 0.170 ----- 0.997 0.186 0.263 RESID 196 (L): -3.810 0.002 -1.838 -1.371 -1.247 -0.138 RESID 197 (G): 3.276 ----- 3.273 0.698 ----- -0.683 RESID 198 (H): 1.837 0.406 1.425 0.218 -1.917 -0.102 RESID 199 (S): 2.841 -0.133 -1.333 -2.573 0.288 0.070 RESID 200 (L): -3.373 ----- 0.288 0.571 1.982 0.306 RESID 201 (G): 1.522 ----- -0.888 -1.234 ----- 0.233 RESID 202 (M): -0.844 0.186 0.857 -2.217 -0.587 1.028 RESID 203 (G): -0.522 ----- 0.267 -0.168 ----- -0.002 RESID 204 (H): -2.338 0.841 0.072 -1.879 -0.668 -0.370 RESID 205 (S): 0.989 0.066 -1.484 -2.602 -0.289 -1.178 RESID 206 (S): 1.245 -0.925 -0.524 4.509 0.070 -0.416 RESID 207 (D): 4.274 0.296 -1.179 -1.172 -0.957 0.501 RESID 208 (P): ----- 0.250 1.708 -0.800 -0.020 ----- RESID 209 (N): 1.615 -0.051 0.662 1.580 0.438 0.768 RESID 210 (A): 2.466 -0.306 1.388 1.278 -1.548 1.109 RESID 211 (V): 7.479 0.487 3.334 0.128 -0.941 2.741 RESID 212 (M): -1.552 ----- 2.500 0.021 -5.688 0.066 RESID 213 (Y): 6.598 1.251 3.227 0.167 1.034 0.656 RESID 214 (P): ----- -1.065 1.113 1.885 0.777 ----- RESID 215 (T): -9.883 0.290 0.173 -1.075 2.646 -0.907 RESID 216 (Y): -0.465 -0.145 0.195 0.084 2.106 0.524 RESID 217 (G): -0.129 ----- 1.024 0.511 ----- -0.747 RESID 218 (N): 1.922 -0.227 0.668 0.373 -2.028 0.142 RESID 219 (G): -0.302 ----- -2.042 -1.064 ----- -0.436 RESID 220 (D): -2.746 ----- ----- ----- ----- 0.218 RESID 221 (P): ----- ----- 0.518 -5.566 -0.979 ----- RESID 222 (Q): -2.242 0.088 -1.222 -1.582 0.426 -0.345 RESID 223 (N): 3.231 0.133 -1.132 -0.615 -0.630 -0.148 RESID 224 (F): 0.633 0.307 -0.540 0.796 1.790 -0.822 RESID 225 (K): -4.725 0.653 0.101 0.420 -0.692 -0.364 RESID 226 (L): -2.453 0.063 0.513 0.510 -1.035 -0.018 RESID 227 (S): 3.728 0.072 -0.020 0.173 1.875 1.728 RESID 228 (Q): 2.020 0.726 ----- ----- ----- -0.622 RESID 229 (D): 6.034 0.018 0.276 1.034 3.160 -0.332 RESID 230 (D): -0.517 -0.072 -0.490 1.112 2.181 -0.152 RESID 231 (I): 0.454 -0.071 -0.275 0.353 0.419 0.214 RESID 232 (K): -1.158 0.086 1.639 0.036 0.128 0.239 RESID 233 (G): -1.313 ----- 0.281 1.065 ----- 0.484 RESID 234 (I): 3.368 ----- 1.024 -1.647 -0.511 1.057 RESID 235 (Q): 4.227 0.346 1.866 -1.632 -1.151 -0.414 RESID 236 (K): 5.790 -0.168 0.587 0.897 0.130 0.489 RESID 237 (L): -2.370 -0.389 0.081 0.969 0.697 -0.730 RESID 238 (Y): -5.638 0.163 -0.708 -0.808 1.157 -1.411 RESID 239 (G): 5.706 ----- -1.331 -1.422 ----- 0.550 RESID 240 (K): -8.559 0.248 0.854 -1.110 0.694 -0.577 RESID 241 (R): 1.200 -0.480 0.739 1.114 -0.620 -0.760 RESID 246 (K): ----- 0.146 -1.568 0.078 -0.354 ----- DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 217 Average Difference: -0.673 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 249 Average Difference: -0.007 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.191 ppm Count: 230 Average Difference: 0.098 +/- 1.189 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 235 Average Difference: -0.018 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 211 Average Difference: 0.033 +/- 1.481 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 218 Average Difference: -0.047 +/- 0.692 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.307 4.307 4.408 -0.101 RESID 2 (Q): C 176.492 176.492 176.260 0.232 RESID 2 (Q): CA 56.749 56.749 55.473 1.276 RESID 2 (Q): CB 28.654 28.654 27.802 0.852 RESID 3 (E): N 121.668 121.668 122.809 -1.141 RESID 3 (E): HA 3.789 3.789 4.092 -0.303 RESID 3 (E): C 176.278 176.278 177.585 -1.307 RESID 3 (E): CA 57.059 57.059 58.827 -1.768 RESID 3 (E): CB 29.691 29.691 28.987 0.704 RESID 3 (E): H 8.331 8.331 7.951 0.380 RESID 4 (A): N 124.493 124.493 122.393 2.100 RESID 4 (A): HA 4.510 4.510 4.154 0.356 RESID 4 (A): C 178.428 178.428 179.805 -1.377 RESID 4 (A): CA 54.677 54.677 54.562 0.115 RESID 4 (A): CB 18.709 18.709 18.091 0.618 RESID 4 (A): H 8.131 8.131 8.326 -0.195 RESID 5 (G): N 108.204 108.204 107.298 0.906 RESID 5 (G): C 174.858 174.858 175.302 -0.444 RESID 5 (G): CA 47.661 47.661 46.009 1.652 RESID 5 (G): H 8.279 8.279 8.032 0.247 RESID 6 (G): N 108.820 108.820 107.796 1.024 RESID 6 (G): C 174.189 174.189 173.935 0.254 RESID 6 (G): CA 44.413 44.413 44.620 -0.207 RESID 6 (G): H 8.246 8.246 7.882 0.364 RESID 7 (M): N 119.938 119.938 120.255 -0.317 RESID 7 (M): HA 4.659 4.659 4.780 -0.121 RESID 7 (M): C 176.191 176.191 176.529 -0.338 RESID 7 (M): CA 54.799 54.799 54.369 0.430 RESID 7 (M): CB 33.046 33.046 33.925 -0.879 RESID 7 (M): H 8.005 8.005 7.856 0.149 RESID 8 (S): N 118.919 118.919 116.590 2.329 RESID 8 (S): HA 4.239 4.239 4.469 -0.230 RESID 8 (S): C 174.949 174.949 175.530 -0.581 RESID 8 (S): CA 58.160 58.160 58.138 0.022 RESID 8 (S): CB 65.440 65.440 64.050 1.390 RESID 8 (S): H 8.731 8.731 8.314 0.417 RESID 9 (E): N 122.442 122.442 121.701 0.741 RESID 9 (E): HA 4.321 4.321 4.089 0.232 RESID 9 (E): C 178.604 178.604 178.812 -0.208 RESID 9 (E): CA 59.467 59.467 59.533 -0.066 RESID 9 (E): CB 29.176 29.176 29.545 -0.369 RESID 9 (E): H 8.901 8.901 8.832 0.069 RESID 10 (L): N 120.568 120.568 119.142 1.426 RESID 10 (L): C 179.307 179.307 178.881 0.426 RESID 10 (L): CA 57.480 57.480 58.228 -0.748 RESID 10 (L): CB 41.575 41.575 41.761 -0.186 RESID 10 (L): H 8.020 8.020 8.255 -0.235 RESID 11 (Q): N 119.930 119.930 118.028 1.902 RESID 11 (Q): HA 4.134 4.134 3.965 0.169 RESID 11 (Q): C 178.330 178.330 178.537 -0.207 RESID 11 (Q): CA 58.818 58.818 58.468 0.350 RESID 11 (Q): CB 27.864 27.864 28.277 -0.413 RESID 11 (Q): H 7.811 7.811 7.605 0.206 RESID 12 (W): N 121.031 121.031 121.074 -0.043 RESID 12 (W): HA 4.414 4.414 4.353 0.061 RESID 12 (W): C 178.874 178.874 177.953 0.921 RESID 12 (W): CA 60.507 60.507 60.165 0.342 RESID 12 (W): CB 29.387 29.387 29.572 -0.185 RESID 12 (W): H 8.205 8.205 7.618 0.587 RESID 13 (E): N 121.877 121.877 119.164 2.713 RESID 13 (E): C 179.425 179.425 178.858 0.567 RESID 13 (E): CA 60.037 60.037 59.596 0.441 RESID 13 (E): CB 28.922 28.922 29.381 -0.459 RESID 13 (E): H 8.434 8.434 8.232 0.202 RESID 14 (Q): N 120.449 120.449 118.771 1.678 RESID 14 (Q): HA 4.238 4.238 3.951 0.287 RESID 14 (Q): C 179.210 179.210 177.738 1.472 RESID 14 (Q): CA 58.882 58.882 58.635 0.247 RESID 14 (Q): CB 27.750 27.750 27.997 -0.247 RESID 14 (Q): H 8.124 8.124 7.865 0.259 RESID 15 (A): N 123.114 123.114 120.538 2.576 RESID 15 (A): HA 4.390 4.390 3.517 0.873 RESID 15 (A): C 179.352 179.352 179.034 0.318 RESID 15 (A): CA 54.965 54.965 55.121 -0.156 RESID 15 (A): CB 18.663 18.663 17.701 0.962 RESID 15 (A): H 8.344 8.344 7.389 0.955 RESID 16 (Q): N 117.718 117.718 117.518 0.200 RESID 16 (Q): HA 3.782 3.782 3.889 -0.107 RESID 16 (Q): C 177.719 177.719 178.211 -0.492 RESID 16 (Q): CA 60.281 60.281 58.998 1.283 RESID 16 (Q): CB 28.536 28.536 28.489 0.047 RESID 16 (Q): H 8.500 8.500 7.592 0.908 RESID 17 (D): N 120.040 120.040 120.148 -0.108 RESID 17 (D): HA 4.536 4.536 4.373 0.163 RESID 17 (D): C 177.630 177.630 178.514 -0.884 RESID 17 (D): CA 57.805 57.805 58.295 -0.490 RESID 17 (D): CB 41.864 41.864 40.863 1.001 RESID 17 (D): H 7.871 7.871 7.490 0.381 RESID 18 (Y): N 122.465 122.465 119.352 3.113 RESID 18 (Y): HA 4.190 4.190 4.007 0.183 RESID 18 (Y): C 178.439 178.439 177.495 0.944 RESID 18 (Y): CA 61.846 61.846 59.892 1.954 RESID 18 (Y): CB 39.940 39.940 37.914 2.026 RESID 18 (Y): H 8.244 8.244 8.374 -0.130 RESID 19 (L): N 117.635 117.635 117.335 0.300 RESID 19 (L): HA 4.132 4.132 3.416 0.716 RESID 19 (L): C 180.940 180.940 178.332 2.608 RESID 19 (L): CA 57.505 57.505 56.897 0.608 RESID 19 (L): CB 40.598 40.598 41.482 -0.884 RESID 19 (L): H 8.713 8.713 7.472 1.241 RESID 20 (K): N 124.594 124.594 119.565 5.029 RESID 20 (K): HA 4.084 4.084 4.017 0.067 RESID 20 (K): C 178.387 178.387 178.305 0.082 RESID 20 (K): CA 59.805 59.805 59.135 0.670 RESID 20 (K): CB 32.456 32.456 32.410 0.046 RESID 20 (K): H 8.815 8.815 7.332 1.483 RESID 21 (R): N 117.535 117.535 116.606 0.929 RESID 21 (R): HA 3.719 3.719 4.322 -0.603 RESID 21 (R): C 178.498 178.498 179.233 -0.735 RESID 21 (R): CA 59.244 59.244 58.387 0.857 RESID 21 (R): CB 29.441 29.441 29.176 0.265 RESID 21 (R): H 7.810 7.810 7.450 0.360 RESID 22 (F): N 112.113 112.113 118.180 -6.067 RESID 22 (F): HA 4.911 4.911 4.129 0.782 RESID 22 (F): C 174.875 174.875 175.753 -0.878 RESID 22 (F): CA 57.475 57.475 59.690 -2.215 RESID 22 (F): CB 39.169 39.169 38.168 1.001 RESID 22 (F): H 8.010 8.010 7.641 0.369 RESID 23 (Y): N 116.187 116.187 116.106 0.081 RESID 23 (Y): C 173.455 173.455 176.533 -3.078 RESID 23 (Y): CA 58.427 58.427 58.795 -0.368 RESID 23 (Y): CB 39.529 39.529 40.037 -0.508 RESID 23 (Y): H 7.680 7.680 7.311 0.369 RESID 24 (L): N 115.570 115.570 114.961 0.609 RESID 24 (L): HA 4.150 4.150 4.683 -0.533 RESID 24 (L): C 176.661 176.661 174.905 1.756 RESID 24 (L): CA 56.152 56.152 55.954 0.198 RESID 24 (L): CB 36.863 36.863 44.982 -8.119 RESID 24 (L): H 7.238 7.238 7.886 -0.648 RESID 25 (Y): N 119.901 119.901 119.478 0.423 RESID 25 (Y): HA 4.359 4.359 4.683 -0.324 RESID 25 (Y): C 173.784 173.784 173.495 0.289 RESID 25 (Y): CA 58.247 58.247 57.832 0.415 RESID 25 (Y): CB 39.079 39.079 39.292 -0.213 RESID 25 (Y): H 7.845 7.845 8.158 -0.313 RESID 26 (D): N 129.338 129.338 125.929 3.409 RESID 26 (D): HA 4.451 4.451 5.093 -0.642 RESID 26 (D): C 175.282 175.282 176.749 -1.467 RESID 26 (D): CA 52.433 52.433 53.845 -1.412 RESID 26 (D): CB 41.249 41.249 43.262 -2.013 RESID 26 (D): H 8.108 8.108 8.550 -0.442 RESID 27 (S): C 175.204 175.204 176.194 -0.990 RESID 27 (S): CA 59.424 59.424 59.801 -0.377 RESID 27 (S): CB 63.535 63.535 63.621 -0.086 RESID 28 (E): N 122.058 122.058 121.622 0.436 RESID 28 (E): HA 4.325 4.325 4.217 0.108 RESID 28 (E): C 177.073 177.073 177.315 -0.242 RESID 28 (E): CA 57.212 57.212 57.686 -0.474 RESID 28 (E): CB 29.570 29.570 28.980 0.590 RESID 28 (E): H 8.255 8.255 8.684 -0.429 RESID 29 (T): N 114.161 114.161 113.683 0.478 RESID 29 (T): HA 4.260 4.260 4.214 0.046 RESID 29 (T): C 174.591 174.591 175.186 -0.595 RESID 29 (T): CA 61.976 61.976 62.521 -0.545 RESID 29 (T): CB 69.385 69.385 68.574 0.811 RESID 29 (T): H 7.498 7.498 7.493 0.005 RESID 30 (K): HA 4.218 4.218 4.116 0.102 RESID 30 (K): H 8.218 8.218 7.574 0.644 RESID 31 (N): HA 4.424 4.424 4.488 -0.064 RESID 31 (N): CB 39.133 39.133 38.161 0.972 RESID 32 (A): N 126.484 126.484 122.793 3.691 RESID 32 (A): HA 4.296 4.296 4.169 0.127 RESID 32 (A): C 178.012 178.012 178.822 -0.810 RESID 32 (A): CA 53.760 53.760 54.977 -1.217 RESID 32 (A): CB 18.770 18.770 19.088 -0.318 RESID 32 (A): H 8.411 8.411 8.717 -0.306 RESID 33 (N): N 116.885 116.885 116.575 0.310 RESID 33 (N): HA 4.698 4.698 4.493 0.205 RESID 33 (N): C 176.240 176.240 177.639 -1.399 RESID 33 (N): CA 54.187 54.187 56.330 -2.143 RESID 33 (N): CB 38.585 38.585 38.164 0.421 RESID 33 (N): H 8.309 8.309 8.562 -0.253 RESID 34 (S): N 116.836 116.836 116.375 0.461 RESID 34 (S): HA 4.544 4.544 4.307 0.237 RESID 34 (S): C 175.253 175.253 176.352 -1.099 RESID 34 (S): CA 59.583 59.583 60.704 -1.121 RESID 34 (S): CB 63.919 63.919 63.089 0.830 RESID 34 (S): H 8.115 8.115 7.776 0.339 RESID 35 (L): N 125.355 125.355 124.016 1.339 RESID 35 (L): HA 3.576 3.576 4.019 -0.443 RESID 35 (L): C 177.973 177.973 178.572 -0.599 RESID 35 (L): CA 58.497 58.497 58.157 0.340 RESID 35 (L): CB 40.692 40.692 41.923 -1.231 RESID 35 (L): H 8.312 8.312 7.541 0.771 RESID 36 (E): N 119.201 119.201 118.109 1.092 RESID 36 (E): HA 3.914 3.914 3.971 -0.057 RESID 36 (E): C 178.141 178.141 178.768 -0.627 RESID 36 (E): CA 59.659 59.659 59.574 0.085 RESID 36 (E): CB 29.313 29.313 29.174 0.139 RESID 36 (E): H 8.225 8.225 7.857 0.368 RESID 37 (A): N 120.746 120.746 122.538 -1.792 RESID 37 (A): HA 4.079 4.079 4.052 0.027 RESID 37 (A): C 181.485 181.485 179.957 1.528 RESID 37 (A): CA 55.459 55.459 55.127 0.332 RESID 37 (A): CB 18.167 18.167 18.167 -0.000 RESID 37 (A): H 7.917 7.917 7.591 0.326 RESID 38 (K): N 119.326 119.326 118.512 0.814 RESID 38 (K): HA 4.331 4.331 4.127 0.204 RESID 38 (K): C 177.946 177.946 179.011 -1.065 RESID 38 (K): CA 57.704 57.704 58.946 -1.242 RESID 38 (K): CB 31.800 31.800 32.553 -0.753 RESID 38 (K): H 8.216 8.216 8.006 0.210 RESID 39 (L): N 122.736 122.736 120.864 1.872 RESID 39 (L): HA 3.941 3.941 3.975 -0.034 RESID 39 (L): C 178.819 178.819 178.599 0.220 RESID 39 (L): CA 58.081 58.081 57.927 0.154 RESID 39 (L): CB 40.628 40.628 41.531 -0.903 RESID 39 (L): H 8.666 8.666 8.342 0.324 RESID 40 (K): N 118.411 118.411 118.839 -0.428 RESID 40 (K): HA 4.638 4.638 3.911 0.727 RESID 40 (K): C 179.329 179.329 178.403 0.926 RESID 40 (K): CA 60.133 60.133 60.234 -0.101 RESID 40 (K): CB 31.785 31.785 32.340 -0.555 RESID 40 (K): H 8.227 8.227 7.898 0.329 RESID 41 (E): N 121.329 121.329 117.926 3.403 RESID 41 (E): HA 4.093 4.093 4.119 -0.026 RESID 41 (E): C 178.989 178.989 178.984 0.005 RESID 41 (E): CA 59.760 59.760 59.276 0.484 RESID 41 (E): CB 29.836 29.836 28.884 0.952 RESID 41 (E): H 7.718 7.718 7.753 -0.035 RESID 42 (M): N 123.817 123.817 118.562 5.255 RESID 42 (M): HA 4.107 4.107 4.435 -0.328 RESID 42 (M): C 177.719 177.719 178.060 -0.341 RESID 42 (M): CA 59.912 59.912 59.102 0.810 RESID 42 (M): CB 30.506 30.506 32.474 -1.968 RESID 42 (M): H 7.657 7.657 7.425 0.233 RESID 43 (Q): N 119.998 119.998 118.172 1.826 RESID 43 (Q): HA 3.805 3.805 4.118 -0.313 RESID 43 (Q): C 177.604 177.604 178.924 -1.320 RESID 43 (Q): CA 59.965 59.965 58.913 1.052 RESID 43 (Q): CB 26.555 26.555 27.761 -1.206 RESID 43 (Q): H 8.910 8.910 7.711 1.199 RESID 44 (K): N 119.165 119.165 119.867 -0.702 RESID 44 (K): HA 4.055 4.055 4.263 -0.208 RESID 44 (K): C 179.991 179.991 178.610 1.381 RESID 44 (K): CA 59.561 59.561 58.551 1.010 RESID 44 (K): CB 32.298 32.298 32.094 0.204 RESID 44 (K): H 8.507 8.507 7.667 0.840 RESID 45 (F): N 123.602 123.602 120.780 2.822 RESID 45 (F): HA 3.901 3.901 4.310 -0.409 RESID 45 (F): C 177.606 177.606 177.343 0.263 RESID 45 (F): CA 63.034 63.034 61.151 1.883 RESID 45 (F): CB 39.866 39.866 39.331 0.535 RESID 45 (F): H 8.445 8.445 7.864 0.581 RESID 46 (F): N 112.715 112.715 116.443 -3.728 RESID 46 (F): HA 4.597 4.597 4.456 0.141 RESID 46 (F): C 175.285 175.285 177.314 -2.029 RESID 46 (F): CA 60.675 60.675 60.627 0.048 RESID 46 (F): CB 39.459 39.459 40.678 -1.219 RESID 46 (F): H 8.272 8.272 8.609 -0.337 RESID 47 (G): N 110.438 110.438 107.519 2.919 RESID 47 (G): C 174.935 174.935 174.275 0.660 RESID 47 (G): CA 47.011 47.011 45.394 1.617 RESID 47 (G): H 7.926 7.926 8.438 -0.512 RESID 48 (L): N 121.830 121.830 119.144 2.686 RESID 48 (L): HA 4.924 4.924 4.677 0.247 RESID 48 (L): C 174.009 174.009 176.008 -1.999 RESID 48 (L): CA 51.835 51.835 53.488 -1.653 RESID 48 (L): CB 41.463 41.463 41.052 0.411 RESID 48 (L): H 8.762 8.762 7.652 1.110 RESID 49 (P): HA 4.238 4.238 4.415 -0.177 RESID 49 (P): C 176.874 176.874 176.799 0.075 RESID 49 (P): CA 63.518 63.518 63.749 -0.231 RESID 49 (P): CB 31.079 31.079 31.896 -0.817 RESID 50 (I): N 126.859 126.859 118.328 8.531 RESID 50 (I): HA 4.101 4.101 4.050 0.051 RESID 50 (I): C 176.540 176.540 175.639 0.901 RESID 50 (I): CA 60.956 60.956 62.034 -1.078 RESID 50 (I): CB 36.393 36.393 37.099 -0.706 RESID 50 (I): H 8.548 8.548 7.863 0.685 RESID 51 (T): N 116.443 116.443 117.937 -1.494 RESID 51 (T): HA 4.584 4.584 4.512 0.072 RESID 51 (T): C 176.672 176.672 175.320 1.352 RESID 51 (T): CA 60.979 60.979 60.886 0.093 RESID 51 (T): CB 71.505 71.505 70.530 0.975 RESID 51 (T): H 8.001 8.001 7.822 0.179 RESID 52 (G): N 112.719 112.719 110.295 2.424 RESID 52 (G): C 170.609 170.609 174.677 -4.068 RESID 52 (G): CA 46.746 46.746 45.801 0.945 RESID 52 (G): H 9.499 9.499 8.482 1.017 RESID 53 (M): N 116.621 116.621 119.931 -3.310 RESID 53 (M): HA 4.023 4.023 4.593 -0.570 RESID 53 (M): C 174.695 174.695 174.920 -0.225 RESID 53 (M): CA 53.460 53.460 54.554 -1.094 RESID 53 (M): CB 35.408 35.408 33.901 1.508 RESID 53 (M): H 7.993 7.993 7.657 0.336 RESID 54 (L): N 122.679 122.679 123.875 -1.196 RESID 54 (L): HA 3.751 3.751 4.405 -0.654 RESID 54 (L): C 174.784 174.784 174.432 0.352 RESID 54 (L): CA 55.301 55.301 55.365 -0.064 RESID 54 (L): CB 42.010 42.010 42.887 -0.877 RESID 54 (L): H 7.940 7.940 8.441 -0.501 RESID 55 (N): N 115.797 115.797 119.060 -3.263 RESID 55 (N): HA 4.749 4.749 4.663 0.086 RESID 55 (N): C 175.459 175.459 174.852 0.607 RESID 55 (N): CA 51.843 51.843 54.185 -2.342 RESID 55 (N): CB 40.357 40.357 39.123 1.234 RESID 55 (N): H 6.543 6.543 8.424 -1.881 RESID 56 (S): N 121.507 121.507 115.271 6.236 RESID 56 (S): HA 4.638 4.638 4.484 0.154 RESID 56 (S): C 175.727 175.727 175.615 0.112 RESID 56 (S): CA 57.932 57.932 59.641 -1.709 RESID 56 (S): CB 63.786 63.786 63.899 -0.113 RESID 56 (S): H 8.213 8.213 8.001 0.212 RESID 57 (R): N 122.951 122.951 120.583 2.368 RESID 57 (R): HA 4.201 4.201 4.419 -0.218 RESID 57 (R): C 178.560 178.560 178.303 0.257 RESID 57 (R): CA 58.432 58.432 58.665 -0.233 RESID 57 (R): CB 29.105 29.105 30.056 -0.951 RESID 57 (R): H 7.895 7.895 8.454 -0.559 RESID 58 (V): N 118.778 118.778 119.854 -1.076 RESID 58 (V): HA 3.331 3.331 3.528 -0.197 RESID 58 (V): C 177.370 177.370 177.403 -0.033 RESID 58 (V): CA 66.382 66.382 66.610 -0.228 RESID 58 (V): CB 32.209 32.209 31.529 0.680 RESID 58 (V): H 7.583 7.583 7.901 -0.318 RESID 59 (I): N 119.159 119.159 118.028 1.131 RESID 59 (I): HA 3.413 3.413 3.617 -0.204 RESID 59 (I): C 177.067 177.067 177.755 -0.688 RESID 59 (I): CA 63.633 63.633 63.149 0.484 RESID 59 (I): CB 36.696 36.696 36.797 -0.101 RESID 59 (I): H 7.323 7.323 8.010 -0.687 RESID 60 (E): N 119.367 119.367 119.957 -0.590 RESID 60 (E): HA 3.738 3.738 3.959 -0.221 RESID 60 (E): C 179.978 179.978 179.271 0.707 RESID 60 (E): CA 59.258 59.258 59.986 -0.728 RESID 60 (E): CB 29.388 29.388 29.639 -0.251 RESID 60 (E): H 7.879 7.879 7.467 0.412 RESID 61 (I): N 118.816 118.816 114.981 3.835 RESID 61 (I): HA 3.439 3.439 4.000 -0.561 RESID 61 (I): C 179.033 179.033 177.051 1.982 RESID 61 (I): CA 64.838 64.838 64.068 0.770 RESID 61 (I): CB 36.899 36.899 37.953 -1.054 RESID 61 (I): H 7.246 7.246 7.679 -0.433 RESID 62 (M): N 119.986 119.986 117.178 2.808 RESID 62 (M): HA 3.444 3.444 4.329 -0.885 RESID 62 (M): C 176.185 176.185 177.897 -1.712 RESID 62 (M): CA 59.014 59.014 57.816 1.198 RESID 62 (M): CB 31.250 31.250 32.893 -1.643 RESID 62 (M): H 7.835 7.835 7.381 0.454 RESID 63 (Q): N 116.163 116.163 115.158 1.005 RESID 63 (Q): HA 4.278 4.278 4.610 -0.332 RESID 63 (Q): C 176.727 176.727 176.987 -0.260 RESID 63 (Q): CA 56.138 56.138 56.383 -0.245 RESID 63 (Q): CB 29.066 29.066 29.680 -0.614 RESID 63 (Q): H 7.454 7.454 7.654 -0.200 RESID 64 (K): N 121.430 121.430 122.131 -0.701 RESID 64 (K): HA 4.543 4.543 4.443 0.100 RESID 64 (K): C 174.724 174.724 174.926 -0.202 RESID 64 (K): CA 55.517 55.517 54.891 0.626 RESID 64 (K): CB 31.597 31.597 32.405 -0.808 RESID 64 (K): H 7.483 7.483 7.848 -0.365 RESID 65 (P): HA 2.436 2.436 4.531 -2.095 RESID 65 (P): C 176.158 176.158 176.266 -0.108 RESID 65 (P): CA 62.888 62.888 63.161 -0.273 RESID 65 (P): CB 31.833 31.833 32.251 -0.418 RESID 66 (R): N 112.697 112.697 122.472 -9.775 RESID 66 (R): HA 4.408 4.408 4.530 -0.122 RESID 66 (R): C 174.478 174.478 174.079 0.399 RESID 66 (R): CA 54.636 54.636 56.596 -1.960 RESID 66 (R): CB 34.673 34.673 32.023 2.650 RESID 66 (R): H 8.146 8.146 8.622 -0.476 RESID 67 (C): N 121.740 121.740 116.141 5.599 RESID 67 (C): HA 4.440 4.440 4.844 -0.404 RESID 67 (C): C 175.659 175.659 175.324 0.335 RESID 67 (C): CA 59.195 59.195 56.472 2.723 RESID 67 (C): CB 30.206 30.206 31.865 -1.659 RESID 67 (C): H 7.757 7.757 7.934 -0.177 RESID 68 (G): N 116.217 116.217 110.071 6.146 RESID 68 (G): C 172.210 172.210 173.673 -1.463 RESID 68 (G): CA 46.559 46.559 44.886 1.673 RESID 68 (G): H 9.704 9.704 9.326 0.378 RESID 69 (V): N 126.372 126.372 118.884 7.488 RESID 69 (V): HA 3.831 3.831 4.428 -0.597 RESID 69 (V): C 173.538 173.538 173.881 -0.343 RESID 69 (V): CA 61.368 61.368 58.372 2.996 RESID 69 (V): CB 32.523 32.523 33.175 -0.652 RESID 69 (V): H 9.113 9.113 7.332 1.781 RESID 70 (P): HA 4.950 4.950 4.690 0.260 RESID 70 (P): C 175.019 175.019 176.360 -1.341 RESID 70 (P): CA 63.348 63.348 62.500 0.848 RESID 70 (P): CB 32.358 32.358 32.811 -0.453 RESID 71 (D): N 118.986 118.986 118.977 0.009 RESID 71 (D): HA 4.433 4.433 4.897 -0.464 RESID 71 (D): C 175.166 175.166 175.113 0.053 RESID 71 (D): CA 55.368 55.368 53.832 1.536 RESID 71 (D): CB 39.864 39.864 41.138 -1.274 RESID 71 (D): H 8.054 8.054 8.264 -0.210 RESID 72 (V): N 112.953 112.953 115.020 -2.067 RESID 72 (V): HA 4.296 4.296 4.438 -0.142 RESID 72 (V): C 174.330 174.330 174.762 -0.432 RESID 72 (V): CA 59.645 59.645 61.626 -1.981 RESID 72 (V): CB 33.872 33.872 33.601 0.271 RESID 72 (V): H 6.430 6.430 7.835 -1.405 RESID 73 (A): N 125.869 125.869 129.744 -3.875 RESID 73 (A): HA 4.305 4.305 4.674 -0.369 RESID 73 (A): C 177.382 177.382 175.947 1.435 RESID 73 (A): CA 52.049 52.049 51.574 0.475 RESID 73 (A): CB 19.951 19.951 20.780 -0.829 RESID 73 (A): H 8.177 8.177 8.246 -0.069 RESID 74 (E): N 120.724 120.724 118.151 2.573 RESID 74 (E): HA 4.103 4.103 4.427 -0.324 RESID 74 (E): C 176.246 176.246 174.904 1.342 RESID 74 (E): CA 56.792 56.792 56.132 0.660 RESID 74 (E): CB 29.785 29.785 31.960 -2.175 RESID 74 (E): H 8.381 8.381 8.320 0.061 RESID 75 (Y): N 121.473 121.473 120.643 0.830 RESID 75 (Y): HA 4.445 4.445 4.298 0.147 RESID 75 (Y): C 175.633 175.633 175.722 -0.089 RESID 75 (Y): CA 58.327 58.327 59.095 -0.768 RESID 75 (Y): CB 38.413 38.413 38.875 -0.462 RESID 75 (Y): H 8.065 8.065 8.257 -0.192 RESID 76 (S): N 117.860 117.860 118.205 -0.345 RESID 76 (S): HA 3.886 3.886 4.492 -0.606 RESID 76 (S): C 173.859 173.859 173.266 0.593 RESID 76 (S): CA 58.250 58.250 57.645 0.605 RESID 76 (S): CB 64.117 64.117 64.307 -0.190 RESID 76 (S): H 7.748 7.748 8.042 -0.294 RESID 77 (L): N 123.789 123.789 122.640 1.149 RESID 77 (L): HA 4.146 4.146 4.546 -0.400 RESID 77 (L): C 176.451 176.451 175.701 0.750 RESID 77 (L): CA 55.464 55.464 54.405 1.059 RESID 77 (L): CB 41.957 41.957 39.620 2.337 RESID 77 (L): H 7.979 7.979 8.505 -0.526 RESID 78 (F): N 119.275 119.275 121.366 -2.091 RESID 78 (F): HA 4.876 4.876 4.439 0.437 RESID 78 (F): C 173.844 173.844 175.259 -1.415 RESID 78 (F): CA 55.372 55.372 55.819 -0.447 RESID 78 (F): CB 39.164 39.164 38.631 0.533 RESID 78 (F): H 7.827 7.827 7.714 0.113 RESID 79 (P): HA 4.356 4.356 4.402 -0.046 RESID 79 (P): C 176.433 176.433 175.863 0.570 RESID 79 (P): CA 63.850 63.850 62.306 1.544 RESID 79 (P): CB 31.692 31.692 32.534 -0.842 RESID 80 (N): N 118.057 118.057 119.213 -1.156 RESID 80 (N): HA 4.647 4.647 4.490 0.157 RESID 80 (N): C 174.305 174.305 174.656 -0.351 RESID 80 (N): CA 52.860 52.860 54.066 -1.206 RESID 80 (N): CB 39.583 39.583 38.142 1.441 RESID 80 (N): H 8.068 8.068 8.487 -0.419 RESID 81 (S): HA 4.565 4.565 4.203 0.362 RESID 81 (S): CA 56.800 56.800 58.345 -1.545 RESID 81 (S): CB 63.128 63.128 62.250 0.878 RESID 82 (P): HA 4.461 4.461 4.391 0.070 RESID 82 (P): C 174.589 174.589 176.485 -1.896 RESID 82 (P): CA 63.646 63.646 64.635 -0.989 RESID 82 (P): CB 31.254 31.254 32.069 -0.815 RESID 83 (K): N 114.578 114.578 118.054 -3.476 RESID 83 (K): HA 4.153 4.153 4.422 -0.269 RESID 83 (K): C 175.308 175.308 176.330 -1.022 RESID 83 (K): CA 54.407 54.407 54.773 -0.366 RESID 83 (K): CB 34.418 34.418 33.354 1.064 RESID 83 (K): H 7.356 7.356 7.621 -0.265 RESID 84 (W): N 122.455 122.455 123.493 -1.038 RESID 84 (W): HA 4.020 4.020 4.557 -0.537 RESID 84 (W): C 177.636 177.636 177.406 0.230 RESID 84 (W): CA 57.471 57.471 59.199 -1.728 RESID 84 (W): CB 30.318 30.318 29.565 0.753 RESID 84 (W): H 8.050 8.050 8.492 -0.442 RESID 85 (T): N 113.501 113.501 118.049 -4.548 RESID 85 (T): HA 4.573 4.573 4.471 0.102 RESID 85 (T): C 174.757 174.757 175.301 -0.544 RESID 85 (T): CA 62.130 62.130 61.886 0.244 RESID 85 (T): CB 69.107 69.107 69.341 -0.234 RESID 85 (T): H 8.861 8.861 8.774 0.087 RESID 86 (S): N 117.270 117.270 119.142 -1.872 RESID 86 (S): HA 4.741 4.741 4.426 0.315 RESID 86 (S): C 173.457 173.457 174.908 -1.451 RESID 86 (S): CA 56.739 56.739 59.069 -2.330 RESID 86 (S): CB 64.717 64.717 64.130 0.587 RESID 86 (S): H 7.743 7.743 8.478 -0.735 RESID 87 (K): N 120.329 120.329 118.664 1.665 RESID 87 (K): HA 4.229 4.229 4.024 0.205 RESID 87 (K): CA 57.592 57.592 56.412 1.180 RESID 87 (K): CB 32.123 32.123 32.930 -0.807 RESID 87 (K): H 8.285 8.285 8.304 -0.019 RESID 88 (V): N 117.531 117.531 115.143 2.388 RESID 88 (V): HA 4.655 4.655 3.892 0.763 RESID 88 (V): C 174.868 174.868 173.419 1.449 RESID 88 (V): CA 60.095 60.095 60.861 -0.766 RESID 88 (V): CB 33.695 33.695 34.588 -0.893 RESID 88 (V): H 7.428 7.428 7.059 0.369 RESID 89 (V): N 131.452 131.452 124.659 6.793 RESID 89 (V): HA 4.159 4.159 4.140 0.019 RESID 89 (V): C 175.758 175.758 175.199 0.559 RESID 89 (V): CA 60.721 60.721 60.563 0.158 RESID 89 (V): CB 34.173 34.173 33.697 0.476 RESID 89 (V): H 8.603 8.603 8.442 0.161 RESID 90 (T): N 118.206 118.206 115.755 2.451 RESID 90 (T): HA 5.649 5.649 5.576 0.073 RESID 90 (T): C 174.579 174.579 173.879 0.700 RESID 90 (T): CA 58.959 58.959 59.447 -0.488 RESID 90 (T): CB 72.288 72.288 72.858 -0.570 RESID 90 (T): H 9.021 9.021 7.817 1.204 RESID 91 (Y): N 118.117 118.117 115.288 2.829 RESID 91 (Y): HA 5.698 5.698 5.556 0.142 RESID 91 (Y): C 171.233 171.233 172.669 -1.436 RESID 91 (Y): CA 55.432 55.432 55.940 -0.508 RESID 91 (Y): CB 42.260 42.260 41.023 1.237 RESID 91 (Y): H 8.555 8.555 8.069 0.486 RESID 92 (R): N 120.252 120.252 120.077 0.175 RESID 92 (R): HA 4.697 4.697 4.641 0.056 RESID 92 (R): C 173.932 173.932 174.422 -0.490 RESID 92 (R): CA 54.841 54.841 54.466 0.375 RESID 92 (R): CB 34.686 34.686 34.681 0.005 RESID 92 (R): H 8.520 8.520 8.769 -0.249 RESID 93 (I): N 128.305 128.305 126.559 1.746 RESID 93 (I): HA 4.632 4.632 4.327 0.305 RESID 93 (I): C 175.468 175.468 176.564 -1.096 RESID 93 (I): CA 61.228 61.228 60.016 1.212 RESID 93 (I): CB 37.225 37.225 36.972 0.253 RESID 93 (I): H 8.886 8.886 8.707 0.179 RESID 94 (V): N 126.647 126.647 127.968 -1.321 RESID 94 (V): HA 3.996 3.996 4.111 -0.115 RESID 94 (V): C 175.670 175.670 176.277 -0.607 RESID 94 (V): CA 63.414 63.414 63.884 -0.470 RESID 94 (V): CB 33.019 33.019 32.559 0.460 RESID 94 (V): H 9.517 9.517 8.843 0.674 RESID 95 (S): N 113.398 113.398 112.709 0.689 RESID 95 (S): HA 4.701 4.701 4.683 0.018 RESID 95 (S): C 170.684 170.684 172.538 -1.854 RESID 95 (S): CA 56.945 56.945 57.219 -0.274 RESID 95 (S): CB 65.276 65.276 64.951 0.325 RESID 95 (S): H 7.463 7.463 7.675 -0.212 RESID 96 (Y): N 116.512 116.512 118.357 -1.845 RESID 96 (Y): HA 4.264 4.264 4.688 -0.424 RESID 96 (Y): C 174.856 174.856 173.551 1.305 RESID 96 (Y): CA 58.637 58.637 56.287 2.350 RESID 96 (Y): CB 41.163 41.163 39.945 1.218 RESID 96 (Y): H 8.240 8.240 8.005 0.235 RESID 97 (T): CA 57.798 57.798 59.389 -1.591 RESID 97 (T): CB 67.420 67.420 69.851 -2.431 RESID 98 (R): N 128.156 128.156 126.181 1.975 RESID 98 (R): HA 4.325 4.325 4.042 0.283 RESID 98 (R): C 177.625 177.625 176.764 0.861 RESID 98 (R): CA 57.214 57.214 58.234 -1.020 RESID 98 (R): CB 29.480 29.480 29.515 -0.035 RESID 98 (R): H 8.914 8.914 8.645 0.269 RESID 99 (D): N 120.592 120.592 119.811 0.781 RESID 99 (D): HA 4.381 4.381 4.457 -0.076 RESID 99 (D): C 175.679 175.679 176.173 -0.494 RESID 99 (D): CA 56.436 56.436 56.513 -0.077 RESID 99 (D): CB 42.370 42.370 42.058 0.312 RESID 99 (D): H 8.708 8.708 7.571 1.137 RESID 100 (L): N 116.829 116.829 117.399 -0.570 RESID 100 (L): HA 4.956 4.956 4.647 0.309 RESID 100 (L): C 173.335 173.335 173.764 -0.429 RESID 100 (L): CA 51.037 51.037 52.010 -0.973 RESID 100 (L): CB 46.267 46.267 44.819 1.448 RESID 100 (L): H 6.916 6.916 7.641 -0.725 RESID 102 (H): HA 4.175 4.175 4.129 0.046 RESID 102 (H): C 177.649 177.649 177.548 0.101 RESID 102 (H): CA 58.673 58.673 59.211 -0.538 RESID 102 (H): CB 28.434 28.434 30.014 -1.579 RESID 103 (I): N 115.170 115.170 117.959 -2.789 RESID 103 (I): HA 4.173 4.173 3.839 0.334 RESID 103 (I): C 177.214 177.214 177.151 0.063 RESID 103 (I): CA 63.165 63.165 64.295 -1.130 RESID 103 (I): CB 37.765 37.765 37.881 -0.116 RESID 103 (I): H 8.234 8.234 8.124 0.110 RESID 104 (T): N 119.374 119.374 117.274 2.100 RESID 104 (T): HA 4.045 4.045 4.018 0.027 RESID 104 (T): C 175.612 175.612 176.481 -0.869 RESID 104 (T): CA 66.568 66.568 67.227 -0.659 RESID 104 (T): CB 68.077 68.077 68.559 -0.482 RESID 104 (T): H 6.947 6.947 7.671 -0.724 RESID 105 (V): N 123.263 123.263 121.509 1.754 RESID 105 (V): HA 3.438 3.438 3.099 0.339 RESID 105 (V): C 177.322 177.322 177.042 0.280 RESID 105 (V): CA 67.947 67.947 67.652 0.295 RESID 105 (V): CB 31.269 31.269 31.506 -0.237 RESID 105 (V): H 7.407 7.407 8.125 -0.718 RESID 106 (D): N 119.972 119.972 119.509 0.463 RESID 106 (D): HA 4.322 4.322 4.408 -0.086 RESID 106 (D): C 179.747 179.747 178.488 1.259 RESID 106 (D): CA 58.235 58.235 57.477 0.758 RESID 106 (D): CB 40.362 40.362 40.802 -0.440 RESID 106 (D): H 8.627 8.627 8.006 0.621 RESID 107 (R): N 121.033 121.033 118.327 2.706 RESID 107 (R): HA 4.178 4.178 4.100 0.078 RESID 107 (R): C 179.485 179.485 178.581 0.904 RESID 107 (R): CA 59.580 59.580 58.952 0.628 RESID 107 (R): CB 30.208 30.208 29.732 0.476 RESID 107 (R): H 8.356 8.356 7.754 0.602 RESID 108 (L): N 121.463 121.463 121.262 0.201 RESID 108 (L): HA 4.305 4.305 4.145 0.160 RESID 108 (L): C 178.852 178.852 178.967 -0.115 RESID 108 (L): CA 57.882 57.882 57.652 0.230 RESID 108 (L): CB 41.315 41.315 41.454 -0.139 RESID 108 (L): H 8.790 8.790 7.838 0.952 RESID 109 (V): N 120.233 120.233 116.257 3.976 RESID 109 (V): HA 3.400 3.400 3.615 -0.215 RESID 109 (V): C 177.019 177.019 177.603 -0.584 RESID 109 (V): CA 68.046 68.046 66.989 1.057 RESID 109 (V): CB 31.189 31.189 31.227 -0.038 RESID 109 (V): H 8.787 8.787 8.301 0.486 RESID 110 (S): N 112.862 112.862 116.073 -3.211 RESID 110 (S): HA 4.300 4.300 3.946 0.354 RESID 110 (S): C 176.770 176.770 176.768 0.002 RESID 110 (S): CA 61.744 61.744 61.461 0.283 RESID 110 (S): CB 62.742 62.742 62.872 -0.130 RESID 110 (S): H 7.605 7.605 7.858 -0.253 RESID 111 (K): N 122.319 122.319 122.003 0.316 RESID 111 (K): HA 4.061 4.061 4.036 0.025 RESID 111 (K): C 178.309 178.309 178.479 -0.170 RESID 111 (K): CA 59.814 59.814 59.224 0.590 RESID 111 (K): CB 32.509 32.509 32.544 -0.035 RESID 111 (K): H 8.156 8.156 7.961 0.195 RESID 112 (A): N 124.147 124.147 121.340 2.807 RESID 112 (A): HA 4.099 4.099 4.256 -0.157 RESID 112 (A): C 179.445 179.445 178.864 0.581 RESID 112 (A): CA 55.226 55.226 54.133 1.093 RESID 112 (A): CB 19.974 19.974 19.175 0.799 RESID 112 (A): H 8.278 8.278 7.468 0.810 RESID 113 (L): N 116.195 116.195 120.436 -4.241 RESID 113 (L): HA 3.751 3.751 4.076 -0.325 RESID 113 (L): C 179.537 179.537 177.867 1.670 RESID 113 (L): CA 57.744 57.744 57.791 -0.047 RESID 113 (L): CB 40.555 40.555 41.821 -1.266 RESID 113 (L): H 8.021 8.021 8.428 -0.407 RESID 114 (N): N 116.570 116.570 117.531 -0.961 RESID 114 (N): HA 4.546 4.546 4.544 0.002 RESID 114 (N): C 177.136 177.136 177.475 -0.339 RESID 114 (N): CA 55.764 55.764 56.604 -0.840 RESID 114 (N): CB 38.623 38.623 38.489 0.134 RESID 114 (N): H 8.212 8.212 8.253 -0.041 RESID 115 (M): N 122.055 122.055 118.953 3.102 RESID 115 (M): HA 4.010 4.010 4.065 -0.055 RESID 115 (M): C 177.681 177.681 177.840 -0.159 RESID 115 (M): CA 59.445 59.445 59.204 0.241 RESID 115 (M): CB 31.616 31.616 32.249 -0.634 RESID 115 (M): H 7.937 7.937 7.861 0.076 RESID 116 (W): N 117.115 117.115 118.379 -1.264 RESID 116 (W): HA 4.518 4.518 4.286 0.232 RESID 116 (W): C 179.054 179.054 179.381 -0.327 RESID 116 (W): CA 59.511 59.511 58.937 0.575 RESID 116 (W): CB 30.873 30.873 29.281 1.592 RESID 116 (W): H 6.783 6.783 7.339 -0.556 RESID 117 (G): N 104.511 104.511 106.660 -2.149 RESID 117 (G): C 175.035 175.035 176.358 -1.323 RESID 117 (G): CA 46.997 46.997 46.546 0.451 RESID 117 (G): H 9.302 9.302 8.238 1.064 RESID 118 (K): N 118.580 118.580 119.946 -1.366 RESID 118 (K): HA 4.207 4.207 4.138 0.069 RESID 118 (K): C 177.235 177.235 177.484 -0.249 RESID 118 (K): CA 57.891 57.891 57.354 0.537 RESID 118 (K): CB 31.905 31.905 31.540 0.365 RESID 118 (K): H 7.940 7.940 8.098 -0.158 RESID 119 (E): N 113.749 113.749 116.212 -2.463 RESID 119 (E): HA 4.838 4.838 4.446 0.392 RESID 119 (E): C 178.024 178.024 175.746 2.278 RESID 119 (E): CA 55.275 55.275 55.992 -0.717 RESID 119 (E): CB 30.686 30.686 30.887 -0.201 RESID 119 (E): H 7.763 7.763 7.567 0.196 RESID 120 (I): N 111.144 111.144 113.417 -2.273 RESID 120 (I): HA 5.371 5.371 4.663 0.708 RESID 120 (I): C 174.033 174.033 173.511 0.522 RESID 120 (I): CA 58.454 58.454 57.243 1.211 RESID 120 (I): CB 41.929 41.929 39.796 2.133 RESID 120 (I): H 7.518 7.518 7.487 0.031 RESID 121 (P): HA 4.662 4.662 4.379 0.283 RESID 121 (P): C 174.784 174.784 176.605 -1.821 RESID 121 (P): CA 62.015 62.015 63.148 -1.133 RESID 121 (P): CB 29.385 29.385 31.641 -2.256 RESID 122 (L): N 121.531 121.531 120.272 1.259 RESID 122 (L): HA 4.339 4.339 3.577 0.762 RESID 122 (L): C 173.977 173.977 176.002 -2.025 RESID 122 (L): CA 54.558 54.558 55.776 -1.218 RESID 122 (L): CB 45.399 45.399 41.736 3.663 RESID 122 (L): H 6.847 6.847 7.415 -0.568 RESID 123 (H): N 121.054 121.054 110.980 10.074 RESID 123 (H): HA 4.607 4.607 4.518 0.089 RESID 123 (H): C 172.820 172.820 173.186 -0.366 RESID 123 (H): CA 54.509 54.509 55.318 -0.809 RESID 123 (H): CB 33.110 33.110 30.246 2.864 RESID 123 (H): H 7.760 7.760 7.439 0.321 RESID 124 (F): N 120.465 120.465 123.854 -3.389 RESID 124 (F): HA 5.834 5.834 5.303 0.531 RESID 124 (F): C 175.677 175.677 175.267 0.410 RESID 124 (F): CA 56.292 56.292 55.885 0.407 RESID 124 (F): CB 41.822 41.822 41.137 0.685 RESID 124 (F): H 8.306 8.306 8.697 -0.391 RESID 125 (R): N 124.008 124.008 125.236 -1.228 RESID 125 (R): HA 4.711 4.711 4.840 -0.129 RESID 125 (R): C 172.901 172.901 174.819 -1.918 RESID 125 (R): CA 54.274 54.274 54.564 -0.290 RESID 125 (R): CB 33.822 33.822 34.291 -0.469 RESID 125 (R): H 8.426 8.426 9.047 -0.621 RESID 126 (K): N 130.004 130.004 123.863 6.141 RESID 126 (K): HA 3.383 3.383 4.086 -0.703 RESID 126 (K): C 176.126 176.126 175.703 0.423 RESID 126 (K): CA 56.181 56.181 55.495 0.686 RESID 126 (K): CB 33.027 33.027 33.854 -0.827 RESID 126 (K): H 8.481 8.481 8.525 -0.044 RESID 127 (V): N 125.288 125.288 118.560 6.728 RESID 127 (V): HA 4.505 4.505 4.100 0.405 RESID 127 (V): C 175.565 175.565 174.857 0.708 RESID 127 (V): CA 59.949 59.949 61.855 -1.906 RESID 127 (V): CB 34.362 34.362 32.028 2.334 RESID 127 (V): H 8.721 8.721 8.082 0.639 RESID 128 (V): N 117.467 117.467 120.082 -2.615 RESID 128 (V): HA 4.329 4.329 4.007 0.322 RESID 128 (V): C 174.622 174.622 174.902 -0.280 RESID 128 (V): CA 62.118 62.118 61.134 0.984 RESID 128 (V): CB 32.510 32.510 32.226 0.284 RESID 128 (V): H 8.406 8.406 8.056 0.350 RESID 129 (W): N 119.986 119.986 120.325 -0.339 RESID 129 (W): HA 4.716 4.716 4.796 -0.080 RESID 129 (W): C 174.536 174.536 176.047 -1.511 RESID 129 (W): CA 55.917 55.917 56.937 -1.020 RESID 129 (W): CB 32.014 32.014 29.625 2.389 RESID 129 (W): H 7.435 7.435 7.142 0.293 RESID 130 (G): N 109.900 109.900 112.739 -2.839 RESID 130 (G): C 173.187 173.187 173.141 0.046 RESID 130 (G): CA 44.480 44.480 44.425 0.055 RESID 130 (G): H 8.006 8.006 8.230 -0.224 RESID 131 (T): N 116.142 116.142 115.900 0.242 RESID 131 (T): HA 4.162 4.162 4.418 -0.256 RESID 131 (T): C 172.766 172.766 174.047 -1.281 RESID 131 (T): CA 63.212 63.212 61.496 1.716 RESID 131 (T): CB 69.308 69.308 70.016 -0.709 RESID 131 (T): H 8.233 8.233 8.276 -0.043 RESID 132 (A): N 129.807 129.807 125.212 4.595 RESID 132 (A): HA 4.516 4.516 4.482 0.034 RESID 132 (A): C 175.358 175.358 176.519 -1.161 RESID 132 (A): CA 49.366 49.366 50.656 -1.290 RESID 132 (A): CB 22.798 22.798 21.512 1.286 RESID 132 (A): H 7.962 7.962 8.415 -0.453 RESID 133 (D): N 122.896 122.896 119.136 3.760 RESID 133 (D): HA 4.421 4.421 4.608 -0.187 RESID 133 (D): C 177.314 177.314 176.701 0.613 RESID 133 (D): CA 57.919 57.919 56.259 1.660 RESID 133 (D): CB 40.471 40.471 41.680 -1.209 RESID 133 (D): H 8.251 8.251 8.195 0.056 RESID 134 (I): N 125.472 125.472 121.057 4.415 RESID 134 (I): HA 4.143 4.143 4.523 -0.380 RESID 134 (I): C 174.201 174.201 174.776 -0.575 RESID 134 (I): CA 61.271 61.271 61.135 0.136 RESID 134 (I): CB 38.710 38.710 39.157 -0.447 RESID 134 (I): H 8.802 8.802 7.644 1.158 RESID 135 (M): N 127.265 127.265 127.005 0.260 RESID 135 (M): HA 5.192 5.192 5.374 -0.182 RESID 135 (M): C 176.206 176.206 175.828 0.378 RESID 135 (M): CA 53.626 53.626 52.346 1.280 RESID 135 (M): CB 32.639 32.639 34.014 -1.375 RESID 135 (M): H 7.418 7.418 8.312 -0.894 RESID 136 (I): N 125.440 125.440 124.221 1.219 RESID 136 (I): HA 5.589 5.589 4.878 0.711 RESID 136 (I): C 175.190 175.190 175.862 -0.672 RESID 136 (I): CA 60.108 60.108 58.899 1.209 RESID 136 (I): CB 40.940 40.940 36.596 4.344 RESID 136 (I): H 9.124 9.124 9.084 0.040 RESID 137 (G): N 112.211 112.211 114.438 -2.227 RESID 137 (G): C 170.855 170.855 171.789 -0.934 RESID 137 (G): CA 45.405 45.405 43.962 1.443 RESID 137 (G): H 8.594 8.594 8.073 0.521 RESID 138 (F): N 119.463 119.463 118.677 0.786 RESID 138 (F): HA 5.496 5.496 4.979 0.516 RESID 138 (F): C 175.186 175.186 175.575 -0.389 RESID 138 (F): CA 55.995 55.995 56.818 -0.823 RESID 138 (F): CB 41.442 41.442 41.319 0.123 RESID 138 (F): H 7.857 7.857 8.566 -0.709 RESID 139 (A): N 123.914 123.914 125.064 -1.150 RESID 139 (A): HA 4.731 4.731 4.653 0.078 RESID 139 (A): C 174.613 174.613 175.194 -0.581 RESID 139 (A): CA 51.035 51.035 52.331 -1.296 RESID 139 (A): CB 22.472 22.472 20.856 1.616 RESID 139 (A): H 8.955 8.955 8.330 0.625 RESID 140 (R): N 118.339 118.339 120.478 -2.139 RESID 140 (R): HA 5.106 5.106 5.034 0.072 RESID 140 (R): C 176.201 176.201 178.354 -2.153 RESID 140 (R): CA 54.166 54.166 55.077 -0.910 RESID 140 (R): CB 33.469 33.469 33.164 0.305 RESID 140 (R): H 8.546 8.546 8.512 0.034 RESID 141 (G): N 108.916 108.916 108.954 -0.038 RESID 141 (G): C 175.595 175.595 175.109 0.486 RESID 141 (G): CA 46.290 46.290 47.332 -1.042 RESID 141 (G): H 8.989 8.989 9.148 -0.159 RESID 142 (A): N 121.448 121.448 121.808 -0.360 RESID 142 (A): HA 4.408 4.408 4.348 0.060 RESID 142 (A): C 177.027 177.027 177.852 -0.825 RESID 142 (A): CA 53.277 53.277 52.614 0.663 RESID 142 (A): CB 17.964 17.964 18.046 -0.082 RESID 142 (A): H 8.642 8.642 8.219 0.423 RESID 143 (H): N 120.356 120.356 115.282 5.074 RESID 143 (H): HA 5.157 5.157 4.489 0.668 RESID 143 (H): C 174.303 174.303 176.297 -1.994 RESID 143 (H): CA 55.453 55.453 56.202 -0.749 RESID 143 (H): CB 27.791 27.791 30.070 -2.279 RESID 143 (H): H 8.990 8.990 8.098 0.892 RESID 144 (G): N 112.517 112.517 108.036 4.481 RESID 144 (G): C 173.758 173.758 172.916 0.842 RESID 144 (G): CA 46.095 46.095 44.728 1.367 RESID 144 (G): H 5.175 5.175 7.376 -2.201 RESID 145 (D): N 117.762 117.762 118.694 -0.932 RESID 145 (D): HA 4.698 4.698 4.714 -0.016 RESID 145 (D): C 175.851 175.851 174.957 0.894 RESID 145 (D): CA 51.959 51.959 52.817 -0.858 RESID 145 (D): CB 41.799 41.799 42.078 -0.279 RESID 145 (D): H 7.096 7.096 7.529 -0.433 RESID 146 (S): N 125.540 125.540 115.660 9.880 RESID 146 (S): HA 4.204 4.204 4.377 -0.173 RESID 146 (S): C 172.319 172.319 173.986 -1.667 RESID 146 (S): CA 58.862 58.862 58.764 0.098 RESID 146 (S): CB 62.933 62.933 63.713 -0.780 RESID 146 (S): H 8.261 8.261 8.241 0.020 RESID 147 (Y): N 120.757 120.757 118.885 1.872 RESID 147 (Y): HA 4.822 4.822 4.256 0.566 RESID 147 (Y): C 170.372 170.372 173.478 -3.106 RESID 147 (Y): CA 53.268 53.268 57.768 -4.500 RESID 147 (Y): CB 38.296 38.296 38.346 -0.050 RESID 147 (Y): H 7.450 7.450 8.484 -1.034 RESID 148 (P): HA 4.872 4.872 4.481 0.391 RESID 148 (P): C 179.009 179.009 175.930 3.079 RESID 148 (P): CA 63.375 63.375 62.522 0.853 RESID 148 (P): CB 30.909 30.909 32.392 -1.484 RESID 149 (F): N 120.514 120.514 121.097 -0.583 RESID 149 (F): C 176.813 176.813 175.648 1.165 RESID 149 (F): CA 58.453 58.453 58.751 -0.298 RESID 149 (F): CB 38.573 38.573 39.889 -1.316 RESID 149 (F): H 8.024 8.024 8.496 -0.472 RESID 150 (D): N 115.555 115.555 117.175 -1.620 RESID 150 (D): HA 4.839 4.839 4.414 0.425 RESID 150 (D): C 177.007 177.007 176.428 0.579 RESID 150 (D): CA 53.871 53.871 54.433 -0.562 RESID 150 (D): CB 41.936 41.936 39.475 2.461 RESID 150 (D): H 7.511 7.511 8.436 -0.925 RESID 151 (G): N 110.650 110.650 109.607 1.043 RESID 151 (G): C 170.281 170.281 172.070 -1.789 RESID 151 (G): CA 44.398 44.398 45.252 -0.854 RESID 151 (G): H 9.080 9.080 8.166 0.914 RESID 152 (P): HA 4.056 4.056 4.184 -0.128 RESID 152 (P): C 178.300 178.300 176.727 1.573 RESID 152 (P): CA 63.850 63.850 63.350 0.500 RESID 152 (P): CB 31.260 31.260 31.893 -0.633 RESID 153 (G): N 118.783 118.783 113.448 5.335 RESID 153 (G): C 174.098 174.098 173.661 0.437 RESID 153 (G): CA 43.606 43.606 44.461 -0.855 RESID 153 (G): H 11.431 11.431 8.139 3.292 RESID 154 (N): N 120.679 120.679 119.987 0.692 RESID 154 (N): HA 4.244 4.244 4.395 -0.151 RESID 154 (N): C 174.636 174.636 175.057 -0.421 RESID 154 (N): CA 56.668 56.668 54.425 2.243 RESID 154 (N): CB 36.971 36.971 38.263 -1.292 RESID 154 (N): H 9.247 9.247 8.520 0.727 RESID 155 (T): N 118.252 118.252 111.295 6.957 RESID 155 (T): HA 5.577 5.577 4.279 1.298 RESID 155 (T): C 176.596 176.596 174.141 2.455 RESID 155 (T): CA 61.731 61.731 62.996 -1.265 RESID 155 (T): CB 71.325 71.325 68.947 2.378 RESID 155 (T): H 9.501 9.501 8.638 0.863 RESID 156 (L): N 122.598 122.598 123.302 -0.704 RESID 156 (L): HA 4.871 4.871 4.456 0.415 RESID 156 (L): C 175.655 175.655 175.569 0.086 RESID 156 (L): CA 55.538 55.538 56.401 -0.863 RESID 156 (L): CB 44.511 44.511 42.878 1.633 RESID 156 (L): H 8.492 8.492 8.272 0.220 RESID 157 (A): N 115.389 115.389 115.131 0.258 RESID 157 (A): HA 5.035 5.035 4.936 0.099 RESID 157 (A): C 175.739 175.739 175.094 0.645 RESID 157 (A): CA 50.939 50.939 51.597 -0.658 RESID 157 (A): CB 22.454 22.454 20.570 1.884 RESID 157 (A): H 7.567 7.567 7.826 -0.259 RESID 158 (H): N 111.900 111.900 118.162 -6.262 RESID 158 (H): HA 4.605 4.605 4.783 -0.178 RESID 158 (H): C 170.186 170.186 172.496 -2.310 RESID 158 (H): CA 56.075 56.075 54.290 1.785 RESID 158 (H): CB 30.186 30.186 31.832 -1.647 RESID 158 (H): H 8.757 8.757 8.134 0.623 RESID 159 (A): N 118.286 118.286 126.065 -7.779 RESID 159 (A): HA 4.654 4.654 4.008 0.646 RESID 159 (A): C 174.036 174.036 175.555 -1.519 RESID 159 (A): CA 51.133 51.133 50.425 0.708 RESID 159 (A): CB 24.037 24.037 21.549 2.487 RESID 159 (A): H 6.110 6.110 8.241 -2.131 RESID 160 (F): N 117.937 117.937 119.335 -1.398 RESID 160 (F): HA 4.503 4.503 4.686 -0.183 RESID 160 (F): C 174.455 174.455 174.978 -0.523 RESID 160 (F): CA 56.813 56.813 55.472 1.341 RESID 160 (F): CB 42.194 42.194 41.496 0.698 RESID 160 (F): H 7.912 7.912 8.095 -0.183 RESID 161 (A): N 123.531 123.531 123.179 0.352 RESID 161 (A): HA 4.491 4.491 4.600 -0.109 RESID 161 (A): C 175.503 175.503 175.902 -0.399 RESID 161 (A): CA 50.633 50.633 48.861 1.772 RESID 161 (A): CB 16.556 16.556 19.001 -2.445 RESID 161 (A): H 8.107 8.107 8.360 -0.253 RESID 162 (P): HA 2.910 2.910 3.586 -0.676 RESID 162 (P): C 173.465 173.465 175.577 -2.112 RESID 162 (P): CA 64.257 64.257 62.333 1.924 RESID 162 (P): CB 31.242 31.242 29.017 2.225 RESID 163 (G): N 107.206 107.206 110.481 -3.275 RESID 163 (G): C 172.092 172.092 172.511 -0.419 RESID 163 (G): CA 43.993 43.993 44.594 -0.601 RESID 163 (G): H 5.997 5.997 7.986 -1.989 RESID 165 (G): N 103.110 103.110 107.840 -4.730 RESID 165 (G): C 177.158 177.158 175.771 1.387 RESID 165 (G): CA 44.243 44.243 45.919 -1.676 RESID 165 (G): H 9.145 9.145 8.378 0.767 RESID 166 (L): HA 4.179 4.179 4.294 -0.115 RESID 166 (L): C 176.437 176.437 177.257 -0.820 RESID 166 (L): CA 56.200 56.200 55.626 0.574 RESID 166 (L): CB 41.834 41.834 42.402 -0.568 RESID 167 (G): N 103.318 103.318 104.667 -1.349 RESID 167 (G): C 174.803 174.803 174.527 0.276 RESID 167 (G): CA 47.233 47.233 44.842 2.391 RESID 167 (G): H 7.768 7.768 7.395 0.373 RESID 168 (G): N 121.051 121.051 109.214 11.837 RESID 168 (G): C 172.122 172.122 173.915 -1.793 RESID 168 (G): CA 46.602 46.602 45.054 1.548 RESID 168 (G): H 7.698 7.698 8.587 -0.889 RESID 169 (D): N 123.641 123.641 120.821 2.820 RESID 169 (D): C 173.942 173.942 173.801 0.141 RESID 169 (D): CA 55.842 55.842 53.309 2.533 RESID 169 (D): CB 39.870 39.870 42.801 -2.931 RESID 169 (D): H 8.595 8.595 7.988 0.607 RESID 170 (A): N 119.366 119.366 120.670 -1.304 RESID 170 (A): HA 4.730 4.730 4.353 0.377 RESID 170 (A): C 174.593 174.593 175.149 -0.556 RESID 170 (A): CA 51.124 51.124 50.760 0.364 RESID 170 (A): CB 22.335 22.335 21.172 1.163 RESID 170 (A): H 8.324 8.324 8.479 -0.155 RESID 171 (H): N 120.239 120.239 121.224 -0.985 RESID 171 (H): HA 5.748 5.748 5.127 0.621 RESID 171 (H): C 172.949 172.949 173.881 -0.932 RESID 171 (H): CA 50.724 50.724 53.585 -2.861 RESID 171 (H): CB 34.541 34.541 32.982 1.559 RESID 171 (H): H 8.499 8.499 7.748 0.751 RESID 172 (F): N 121.125 121.125 121.801 -0.676 RESID 172 (F): HA 4.528 4.528 4.588 -0.060 RESID 172 (F): C 173.875 173.875 174.094 -0.219 RESID 172 (F): CA 56.920 56.920 56.685 0.235 RESID 172 (F): CB 41.903 41.903 41.458 0.445 RESID 172 (F): H 8.445 8.445 8.173 0.272 RESID 173 (D): N 124.014 124.014 123.228 0.786 RESID 173 (D): HA 3.914 3.914 4.133 -0.219 RESID 173 (D): C 178.613 178.613 177.578 1.035 RESID 173 (D): CA 54.798 54.798 53.334 1.464 RESID 173 (D): CB 40.743 40.743 40.740 0.003 RESID 173 (D): H 7.927 7.927 8.725 -0.798 RESID 174 (E): N 132.469 132.469 126.644 5.825 RESID 174 (E): C 176.442 176.442 177.359 -0.917 RESID 174 (E): CA 57.184 57.184 59.104 -1.920 RESID 174 (E): CB 30.285 30.285 29.743 0.542 RESID 174 (E): H 9.528 9.528 8.547 0.981 RESID 175 (D): N 117.394 117.394 117.662 -0.268 RESID 175 (D): HA 4.793 4.793 4.671 0.122 RESID 175 (D): C 176.645 176.645 176.663 -0.018 RESID 175 (D): CA 55.931 55.931 55.305 0.626 RESID 175 (D): CB 40.141 40.141 41.708 -1.567 RESID 175 (D): H 8.768 8.768 8.372 0.396 RESID 176 (E): N 116.493 116.493 118.897 -2.404 RESID 176 (E): C 175.038 175.038 176.058 -1.020 RESID 176 (E): CA 53.665 53.665 55.467 -1.802 RESID 176 (E): CB 26.223 26.223 30.379 -4.156 RESID 176 (E): H 7.159 7.159 8.031 -0.872 RESID 177 (R): N 122.186 122.186 119.132 3.054 RESID 177 (R): HA 4.689 4.689 4.321 0.368 RESID 177 (R): C 174.482 174.482 174.692 -0.210 RESID 177 (R): CA 53.687 53.687 55.191 -1.504 RESID 177 (R): CB 29.084 29.084 30.922 -1.838 RESID 177 (R): H 7.560 7.560 8.209 -0.649 RESID 178 (W): N 129.179 129.179 126.090 3.089 RESID 178 (W): HA 5.100 5.100 5.345 -0.245 RESID 178 (W): C 176.298 176.298 176.493 -0.195 RESID 178 (W): CA 56.813 56.813 56.244 0.569 RESID 178 (W): CB 31.197 31.197 32.069 -0.872 RESID 178 (W): H 8.807 8.807 8.327 0.480 RESID 179 (T): N 112.792 112.792 114.205 -1.413 RESID 179 (T): HA 4.985 4.985 4.628 0.357 RESID 179 (T): C 172.765 172.765 171.990 0.775 RESID 179 (T): CA 59.106 59.106 61.342 -2.236 RESID 179 (T): CB 71.786 71.786 70.131 1.655 RESID 179 (T): H 8.974 8.974 8.818 0.156 RESID 180 (D): N 122.074 122.074 124.810 -2.736 RESID 180 (D): HA 4.463 4.463 5.012 -0.549 RESID 180 (D): C 176.366 176.366 178.471 -2.105 RESID 180 (D): CA 53.043 53.043 55.107 -2.064 RESID 180 (D): CB 41.728 41.728 42.210 -0.482 RESID 180 (D): H 8.485 8.485 8.852 -0.367 RESID 181 (G): N 110.123 110.123 108.582 1.541 RESID 181 (G): C 174.325 174.325 175.333 -1.008 RESID 181 (G): CA 47.661 47.661 46.577 1.084 RESID 181 (G): H 8.569 8.569 8.655 -0.086 RESID 182 (S): N 115.562 115.562 115.356 0.206 RESID 182 (S): HA 4.519 4.519 4.566 -0.047 RESID 182 (S): C 173.783 173.783 173.814 -0.031 RESID 182 (S): CA 57.965 57.965 57.803 0.162 RESID 182 (S): CB 64.166 64.166 64.025 0.141 RESID 182 (S): H 8.160 8.160 7.782 0.378 RESID 183 (S): N 117.153 117.153 115.210 1.943 RESID 183 (S): HA 4.275 4.275 4.375 -0.100 RESID 183 (S): C 173.333 173.333 174.593 -1.260 RESID 183 (S): CA 59.902 59.902 59.058 0.844 RESID 183 (S): CB 64.941 64.941 62.137 2.804 RESID 183 (S): H 7.796 7.796 7.742 0.054 RESID 184 (L): N 122.351 122.351 119.458 2.893 RESID 184 (L): HA 4.392 4.392 4.540 -0.148 RESID 184 (L): C 176.250 176.250 176.718 -0.468 RESID 184 (L): CA 55.575 55.575 55.227 0.348 RESID 184 (L): CB 42.081 42.081 42.644 -0.563 RESID 184 (L): H 8.092 8.092 8.340 -0.248 RESID 185 (G): N 108.871 108.871 106.440 2.431 RESID 185 (G): C 172.375 172.375 174.044 -1.669 RESID 185 (G): CA 44.380 44.380 43.789 0.591 RESID 185 (G): H 7.960 7.960 7.588 0.372 RESID 186 (I): N 123.096 123.096 122.023 1.073 RESID 186 (I): HA 3.841 3.841 4.136 -0.295 RESID 186 (I): C 175.350 175.350 176.002 -0.652 RESID 186 (I): CA 58.401 58.401 59.038 -0.638 RESID 186 (I): CB 35.456 35.456 35.164 0.292 RESID 186 (I): H 8.893 8.893 8.069 0.824 RESID 187 (N): N 127.167 127.167 126.956 0.211 RESID 187 (N): HA 4.353 4.353 4.993 -0.640 RESID 187 (N): C 175.849 175.849 177.065 -1.216 RESID 187 (N): CA 55.714 55.714 54.219 1.495 RESID 187 (N): CB 39.130 39.130 38.472 0.658 RESID 187 (N): H 8.580 8.580 8.292 0.288 RESID 188 (F): N 129.985 129.985 126.930 3.055 RESID 188 (F): HA 4.573 4.573 4.362 0.211 RESID 188 (F): C 175.578 175.578 177.678 -2.100 RESID 188 (F): CA 61.728 61.728 62.304 -0.576 RESID 188 (F): CB 39.432 39.432 39.543 -0.111 RESID 188 (F): H 9.361 9.361 8.436 0.925 RESID 189 (L): N 119.113 119.113 119.432 -0.319 RESID 189 (L): HA 3.801 3.801 4.147 -0.346 RESID 189 (L): C 179.601 179.601 178.400 1.201 RESID 189 (L): CA 58.509 58.509 58.141 0.368 RESID 189 (L): CB 39.877 39.877 41.038 -1.161 RESID 189 (L): H 8.562 8.562 8.186 0.376 RESID 190 (Y): HA 3.917 3.917 3.973 -0.056 RESID 190 (Y): C 177.621 177.621 176.941 0.680 RESID 190 (Y): CA 60.808 60.808 61.152 -0.344 RESID 190 (Y): CB 39.769 39.769 37.868 1.901 RESID 191 (A): N 120.352 120.352 121.282 -0.930 RESID 191 (A): HA 4.315 4.315 4.018 0.297 RESID 191 (A): C 180.252 180.252 178.859 1.393 RESID 191 (A): CA 55.182 55.182 54.726 0.456 RESID 191 (A): CB 19.142 19.142 18.467 0.675 RESID 191 (A): H 7.993 7.993 9.040 -1.047 RESID 192 (A): N 121.409 121.409 121.568 -0.159 RESID 192 (A): HA 4.057 4.057 4.011 0.046 RESID 192 (A): C 178.575 178.575 179.685 -1.110 RESID 192 (A): CA 55.185 55.185 55.481 -0.296 RESID 192 (A): CB 16.198 16.198 18.029 -1.831 RESID 192 (A): H 9.297 9.297 8.439 0.858 RESID 193 (T): N 116.996 116.996 115.049 1.947 RESID 193 (T): HA 3.833 3.833 4.046 -0.213 RESID 193 (T): CA 69.138 69.138 67.492 1.646 RESID 193 (T): CB 67.365 67.365 68.375 -1.010 RESID 193 (T): H 8.226 8.226 7.672 0.554 RESID 194 (H): N 120.296 120.296 121.788 -1.492 RESID 194 (H): HA 4.236 4.236 4.213 0.023 RESID 194 (H): C 175.962 175.962 176.596 -0.634 RESID 194 (H): CA 59.747 59.747 59.453 0.294 RESID 194 (H): CB 27.919 27.919 29.883 -1.964 RESID 194 (H): H 7.782 7.782 7.474 0.308 RESID 195 (A): N 121.290 121.290 122.163 -0.873 RESID 195 (A): HA 4.156 4.156 4.031 0.125 RESID 195 (A): CA 55.964 55.964 54.761 1.203 RESID 195 (A): CB 18.710 18.710 18.726 -0.016 RESID 195 (A): H 8.690 8.690 8.414 0.276 RESID 196 (L): N 114.899 114.899 118.071 -3.172 RESID 196 (L): HA 4.170 4.170 4.210 -0.040 RESID 196 (L): C 177.946 177.946 179.764 -1.818 RESID 196 (L): CA 56.228 56.228 57.330 -1.102 RESID 196 (L): CB 39.776 39.776 41.072 -1.296 RESID 196 (L): H 8.715 8.715 8.859 -0.144 RESID 197 (G): N 107.901 107.901 104.649 3.252 RESID 197 (G): C 178.641 178.641 175.434 3.207 RESID 197 (G): CA 47.567 47.567 46.594 0.973 RESID 197 (G): H 7.546 7.546 8.132 -0.586 RESID 198 (H): N 122.017 122.017 119.894 2.123 RESID 198 (H): HA 4.857 4.857 4.490 0.367 RESID 198 (H): C 179.874 179.874 178.297 1.577 RESID 198 (H): CA 58.522 58.522 57.547 0.975 RESID 198 (H): CB 27.546 27.546 29.496 -1.950 RESID 198 (H): H 7.196 7.196 7.475 -0.279 RESID 199 (S): N 118.486 118.486 114.124 4.362 RESID 199 (S): HA 4.490 4.490 4.456 0.034 RESID 199 (S): C 174.493 174.493 175.001 -0.508 RESID 199 (S): CA 58.173 58.173 60.165 -1.992 RESID 199 (S): CB 63.589 63.589 63.598 -0.009 RESID 199 (S): H 7.884 7.884 7.647 0.237 RESID 200 (L): N 114.686 114.686 117.833 -3.147 RESID 200 (L): C 177.720 177.720 177.484 0.236 RESID 200 (L): CA 54.837 54.837 54.335 0.502 RESID 200 (L): CB 42.357 42.357 41.549 0.808 RESID 200 (L): H 7.108 7.108 6.996 0.112 RESID 201 (G): N 108.363 108.363 106.736 1.627 RESID 201 (G): C 174.008 174.008 175.019 -1.011 RESID 201 (G): CA 44.414 44.414 45.620 -1.206 RESID 201 (G): H 8.195 8.195 7.578 0.617 RESID 202 (M): N 119.635 119.635 120.873 -1.238 RESID 202 (M): HA 4.473 4.473 4.247 0.226 RESID 202 (M): C 176.593 176.593 175.847 0.746 RESID 202 (M): CA 54.500 54.500 56.774 -2.274 RESID 202 (M): CB 32.161 32.161 32.531 -0.370 RESID 202 (M): H 8.182 8.182 7.264 0.918 RESID 203 (G): N 109.749 109.749 110.682 -0.933 RESID 203 (G): C 174.042 174.042 173.887 0.155 RESID 203 (G): CA 43.004 43.004 43.064 -0.060 RESID 203 (G): H 8.405 8.405 8.337 0.068 RESID 204 (H): N 115.732 115.732 117.475 -1.743 RESID 204 (H): HA 5.400 5.400 4.384 1.016 RESID 204 (H): C 174.430 174.430 174.528 -0.098 RESID 204 (H): CA 54.814 54.814 56.670 -1.856 RESID 204 (H): CB 29.826 29.826 30.579 -0.753 RESID 204 (H): H 8.364 8.364 8.690 -0.326 RESID 205 (S): N 115.484 115.484 114.701 0.783 RESID 205 (S): HA 4.766 4.766 4.723 0.043 RESID 205 (S): C 173.611 173.611 174.427 -0.816 RESID 205 (S): CA 54.729 54.729 57.142 -2.413 RESID 205 (S): CB 65.855 65.855 65.960 -0.105 RESID 205 (S): H 7.231 7.231 8.189 -0.958 RESID 206 (S): N 119.263 119.263 118.924 0.339 RESID 206 (S): HA 3.701 3.701 4.717 -1.016 RESID 206 (S): C 173.635 173.635 173.857 -0.222 RESID 206 (S): CA 63.846 63.846 59.144 4.702 RESID 206 (S): CB 63.764 63.764 64.004 -0.240 RESID 206 (S): H 8.289 8.289 8.641 -0.352 RESID 207 (D): N 126.646 126.646 122.550 4.096 RESID 207 (D): HA 4.929 4.929 4.664 0.265 RESID 207 (D): C 174.614 174.614 175.409 -0.795 RESID 207 (D): CA 51.272 51.272 52.736 -1.464 RESID 207 (D): CB 41.288 41.288 42.264 -0.976 RESID 207 (D): H 8.541 8.541 8.030 0.511 RESID 208 (P): HA 3.787 3.787 3.193 0.594 RESID 208 (P): C 177.467 177.467 175.646 1.821 RESID 208 (P): CA 62.836 62.836 63.323 -0.487 RESID 208 (P): CB 31.597 31.597 32.115 -0.519 RESID 209 (N): N 116.020 116.020 114.130 1.890 RESID 209 (N): HA 4.641 4.641 4.760 -0.119 RESID 209 (N): C 174.695 174.695 173.777 0.918 RESID 209 (N): CA 53.220 53.220 52.141 1.079 RESID 209 (N): CB 39.110 39.110 38.578 0.532 RESID 209 (N): H 8.350 8.350 7.758 0.592 RESID 210 (A): N 124.892 124.892 122.886 2.006 RESID 210 (A): HA 4.095 4.095 4.468 -0.373 RESID 210 (A): C 179.495 179.495 178.162 1.333 RESID 210 (A): CA 52.054 52.054 51.119 0.935 RESID 210 (A): CB 19.199 19.199 20.975 -1.776 RESID 210 (A): H 8.193 8.193 7.085 1.108 RESID 211 (V): N 130.402 130.402 121.515 8.887 RESID 211 (V): HA 4.263 4.263 3.746 0.517 RESID 211 (V): C 179.408 179.408 176.799 2.609 RESID 211 (V): CA 65.052 65.052 65.560 -0.508 RESID 211 (V): CB 30.983 30.983 32.349 -1.366 RESID 211 (V): H 11.592 11.592 8.842 2.750 RESID 212 (M): N 113.285 113.285 114.870 -1.585 RESID 212 (M): C 176.996 176.996 175.141 1.855 RESID 212 (M): CA 53.614 53.614 54.302 -0.688 RESID 212 (M): CB 26.975 26.975 30.969 -3.994 RESID 212 (M): H 7.724 7.724 7.525 0.199 RESID 213 (Y): N 129.919 129.919 124.191 5.728 RESID 213 (Y): HA 5.696 5.696 4.610 1.086 RESID 213 (Y): C 178.411 178.411 175.341 3.070 RESID 213 (Y): CA 57.131 57.131 57.002 0.129 RESID 213 (Y): CB 39.167 39.167 38.698 0.469 RESID 213 (Y): H 7.902 7.902 7.342 0.560 RESID 214 (P): HA 3.475 3.475 4.385 -0.910 RESID 214 (P): C 177.694 177.694 176.671 1.023 RESID 214 (P): CA 66.028 66.028 63.930 2.098 RESID 214 (P): CB 32.823 32.823 31.811 1.012 RESID 215 (T): N 104.450 104.450 114.714 -10.264 RESID 215 (T): HA 4.444 4.444 4.431 0.013 RESID 215 (T): C 173.429 173.429 173.471 -0.042 RESID 215 (T): CA 60.528 60.528 61.140 -0.612 RESID 215 (T): CB 69.614 69.614 66.670 2.944 RESID 215 (T): H 6.407 6.407 7.483 -1.076 RESID 216 (Y): N 124.618 124.618 125.212 -0.594 RESID 216 (Y): HA 4.232 4.232 4.366 -0.134 RESID 216 (Y): C 175.669 175.669 174.946 0.723 RESID 216 (Y): CA 58.587 58.587 58.972 -0.385 RESID 216 (Y): CB 40.891 40.891 38.758 2.133 RESID 216 (Y): H 8.331 8.331 7.778 0.553 RESID 217 (G): N 116.089 116.089 115.578 0.511 RESID 217 (G): C 173.560 173.560 173.290 0.270 RESID 217 (G): CA 45.318 45.318 44.877 0.441 RESID 217 (G): H 7.695 7.695 8.218 -0.523 RESID 218 (N): N 120.167 120.167 119.394 0.773 RESID 218 (N): HA 4.666 4.666 4.497 0.169 RESID 218 (N): C 175.343 175.343 176.390 -1.047 RESID 218 (N): CA 53.615 53.615 53.928 -0.313 RESID 218 (N): CB 38.546 38.546 38.626 -0.080 RESID 218 (N): H 8.237 8.237 8.358 -0.121 RESID 219 (G): N 109.322 109.322 108.799 0.523 RESID 219 (G): C 172.842 172.842 173.489 -0.647 RESID 219 (G): CA 44.718 44.718 44.933 -0.215 RESID 219 (G): H 8.027 8.027 8.332 -0.304 RESID 220 (D): N 123.006 123.006 124.754 -1.748 RESID 220 (D): H 8.273 8.273 8.400 -0.127 RESID 221 (P): C 177.138 177.138 176.828 0.310 RESID 221 (P): CA 57.063 57.063 62.749 -5.686 RESID 221 (P): CB 31.696 31.696 32.928 -1.232 RESID 222 (Q): N 116.718 116.718 119.107 -2.389 RESID 222 (Q): HA 4.336 4.336 4.225 0.111 RESID 222 (Q): C 176.321 176.321 176.626 -0.305 RESID 222 (Q): CA 57.143 57.143 58.267 -1.124 RESID 222 (Q): CB 29.497 29.497 28.663 0.834 RESID 222 (Q): H 8.240 8.240 8.563 -0.323 RESID 223 (N): N 118.368 118.368 114.930 3.438 RESID 223 (N): HA 4.916 4.916 4.820 0.096 RESID 223 (N): C 173.271 173.271 173.980 -0.709 RESID 223 (N): CA 52.596 52.596 53.222 -0.626 RESID 223 (N): CB 39.215 39.215 39.725 -0.510 RESID 223 (N): H 7.946 7.946 8.293 -0.347 RESID 224 (F): N 118.429 118.429 118.341 0.088 RESID 224 (F): HA 4.451 4.451 4.256 0.195 RESID 224 (F): C 172.897 172.897 173.822 -0.925 RESID 224 (F): CA 58.409 58.409 57.804 0.605 RESID 224 (F): CB 39.701 39.701 38.561 1.140 RESID 224 (F): H 6.992 6.992 7.909 -0.917 RESID 225 (K): N 121.714 121.714 125.888 -4.174 RESID 225 (K): HA 4.430 4.430 3.807 0.623 RESID 225 (K): C 174.664 174.664 174.902 -0.238 RESID 225 (K): CA 54.312 54.312 53.958 0.354 RESID 225 (K): CB 34.727 34.727 34.712 0.015 RESID 225 (K): H 7.709 7.709 8.094 -0.385 RESID 226 (L): N 119.026 119.026 121.017 -1.991 RESID 226 (L): HA 4.140 4.140 3.978 0.162 RESID 226 (L): C 177.495 177.495 177.117 0.378 RESID 226 (L): CA 55.599 55.599 55.518 0.081 RESID 226 (L): CB 41.281 41.281 41.584 -0.303 RESID 226 (L): H 8.015 8.015 8.281 -0.266 RESID 227 (S): N 120.320 120.320 116.096 4.224 RESID 227 (S): HA 4.600 4.600 4.652 -0.052 RESID 227 (S): C 175.492 175.492 175.514 -0.022 RESID 227 (S): CA 57.239 57.239 57.641 -0.402 RESID 227 (S): CB 66.278 66.278 64.873 1.405 RESID 227 (S): H 9.654 9.654 8.238 1.416 RESID 228 (Q): N 127.511 127.511 124.110 3.401 RESID 228 (Q): HA 4.694 4.694 4.002 0.692 RESID 228 (Q): H 8.248 8.248 8.859 -0.611 RESID 229 (D): N 124.358 124.358 118.037 6.321 RESID 229 (D): HA 4.374 4.374 4.320 0.054 RESID 229 (D): C 178.793 178.793 178.051 0.742 RESID 229 (D): CA 58.142 58.142 57.854 0.288 RESID 229 (D): CB 43.242 43.242 40.249 2.993 RESID 229 (D): H 8.138 8.138 8.754 -0.616 RESID 230 (D): N 119.694 119.694 119.681 0.013 RESID 230 (D): HA 4.422 4.422 4.446 -0.024 RESID 230 (D): C 177.736 177.736 177.938 -0.202 RESID 230 (D): CA 57.922 57.922 56.587 1.335 RESID 230 (D): CB 43.236 43.236 40.862 2.374 RESID 230 (D): H 7.393 7.393 8.160 -0.767 RESID 231 (I): N 120.364 120.364 120.257 0.107 RESID 231 (I): HA 3.665 3.665 3.758 -0.093 RESID 231 (I): C 177.631 177.631 177.961 -0.330 RESID 231 (I): CA 65.499 65.499 65.190 0.309 RESID 231 (I): CB 38.513 38.513 38.060 0.453 RESID 231 (I): H 8.115 8.115 7.906 0.209 RESID 232 (K): N 119.156 119.156 120.629 -1.473 RESID 232 (K): HA 4.114 4.114 4.108 0.006 RESID 232 (K): C 180.574 180.574 179.139 1.435 RESID 232 (K): CA 59.560 59.560 59.518 0.042 RESID 232 (K): CB 31.797 31.797 31.682 0.115 RESID 232 (K): H 8.607 8.607 8.430 0.177 RESID 233 (G): N 106.425 106.425 108.113 -1.688 RESID 233 (G): C 176.098 176.098 175.842 0.256 RESID 233 (G): CA 47.637 47.637 46.735 0.902 RESID 233 (G): H 8.075 8.075 7.673 0.402 RESID 234 (I): N 125.119 125.119 121.775 3.344 RESID 234 (I): C 178.231 178.231 177.357 0.874 RESID 234 (I): CA 61.593 61.593 63.385 -1.792 RESID 234 (I): CB 37.546 37.546 38.171 -0.625 RESID 234 (I): H 8.539 8.539 7.461 1.078 RESID 235 (Q): N 122.877 122.877 119.332 3.545 RESID 235 (Q): HA 4.357 4.357 4.017 0.340 RESID 235 (Q): C 180.105 180.105 178.487 1.618 RESID 235 (Q): CA 57.887 57.887 59.534 -1.647 RESID 235 (Q): CB 27.537 27.537 28.776 -1.238 RESID 235 (Q): H 8.296 8.296 8.707 -0.411 RESID 236 (K): N 123.678 123.678 118.627 5.051 RESID 236 (K): HA 4.082 4.082 4.258 -0.176 RESID 236 (K): C 178.169 178.169 177.634 0.535 RESID 236 (K): CA 59.376 59.376 58.619 0.757 RESID 236 (K): CB 31.978 31.978 31.937 0.041 RESID 236 (K): H 8.024 8.024 7.980 0.044 RESID 237 (L): N 116.873 116.873 118.750 -1.877 RESID 237 (L): HA 3.987 3.987 4.288 -0.301 RESID 237 (L): C 177.893 177.893 177.677 0.216 RESID 237 (L): CA 57.439 57.439 56.755 0.684 RESID 237 (L): CB 43.613 43.613 42.691 0.922 RESID 237 (L): H 6.888 6.888 7.250 -0.362 RESID 238 (Y): N 112.237 112.237 117.284 -5.047 RESID 238 (Y): HA 4.651 4.651 4.586 0.065 RESID 238 (Y): C 176.082 176.082 176.218 -0.136 RESID 238 (Y): CA 59.636 59.636 59.641 -0.005 RESID 238 (Y): CB 41.398 41.398 39.720 1.678 RESID 238 (Y): H 7.445 7.445 8.600 -1.155 RESID 239 (G): N 110.906 110.906 106.720 4.186 RESID 239 (G): C 171.269 171.269 173.014 -1.745 RESID 239 (G): CA 43.886 43.886 45.062 -1.176 RESID 239 (G): H 8.443 8.443 8.013 0.430 RESID 240 (K): N 114.281 114.281 122.100 -7.819 RESID 240 (K): HA 4.738 4.738 4.543 0.195 RESID 240 (K): C 177.527 177.527 176.570 0.957 RESID 240 (K): CA 54.958 54.958 55.464 -0.506 RESID 240 (K): CB 34.275 34.275 34.093 0.182 RESID 240 (K): H 7.873 7.873 8.306 -0.433 RESID 241 (R): N 123.758 123.758 120.668 3.090 RESID 241 (R): HA 3.997 3.997 4.501 -0.504 RESID 241 (R): C 176.026 176.026 175.489 0.537 RESID 241 (R): CA 57.492 57.492 56.533 0.959 RESID 241 (R): CB 30.371 30.371 30.903 -0.532 RESID 241 (R): H 7.742 7.742 8.416 -0.674 RESID 246 (K): HA 4.340 4.340 4.301 0.039 RESID 246 (K): C 175.403 175.403 175.841 -0.438 RESID 246 (K): CA 56.509 56.509 56.683 -0.174 RESID 246 (K): CB 32.858 32.858 32.804 0.054 N HA C CA CB H RESID 3 (E): -1.141 -0.303 -1.307 -1.768 0.704 0.380 RESID 4 (A): 2.100 0.356 -1.377 0.115 0.618 -0.195 RESID 5 (G): 0.906 ----- -0.444 1.652 ----- 0.247 RESID 6 (G): 1.024 ----- 0.254 -0.207 ----- 0.364 RESID 7 (M): -0.317 -0.121 -0.338 0.430 -0.879 0.149 RESID 8 (S): 2.329 -0.230 -0.581 0.022 1.390 0.417 RESID 9 (E): 0.741 0.232 -0.208 -0.066 -0.369 0.069 RESID 10 (L): 1.426 ----- 0.426 -0.748 -0.186 -0.235 RESID 11 (Q): 1.902 0.169 -0.207 0.350 -0.413 0.206 RESID 12 (W): -0.043 0.061 0.921 0.342 -0.185 0.587 RESID 13 (E): 2.713 ----- 0.567 0.441 -0.459 0.202 RESID 14 (Q): 1.678 0.287 1.472 0.247 -0.247 0.259 RESID 15 (A): 2.576 0.873 0.318 -0.156 0.962 0.955 RESID 16 (Q): 0.200 -0.107 -0.492 1.283 0.047 0.908 RESID 17 (D): -0.108 0.163 -0.884 -0.490 1.001 0.381 RESID 18 (Y): 3.113 0.183 0.944 1.954 2.026 -0.130 RESID 19 (L): 0.300 0.716 2.608 0.608 -0.884 1.241 RESID 20 (K): 5.029 0.067 0.082 0.670 0.046 1.483 RESID 21 (R): 0.929 -0.603 -0.735 0.857 0.265 0.360 RESID 22 (F): -6.067 0.782 -0.878 -2.215 1.001 0.369 RESID 23 (Y): 0.081 ----- -3.078 -0.368 -0.508 0.369 RESID 24 (L): 0.609 -0.533 1.756 0.198 -8.119 -0.648 RESID 25 (Y): 0.423 -0.324 0.289 0.415 -0.213 -0.313 RESID 26 (D): 3.409 -0.642 -1.467 -1.412 -2.013 -0.442 RESID 27 (S): ----- ----- -0.990 -0.377 -0.086 ----- RESID 28 (E): 0.436 0.108 -0.242 -0.474 0.590 -0.429 RESID 29 (T): 0.478 0.046 -0.595 -0.545 0.811 0.005 RESID 30 (K): ----- 0.102 ----- ----- ----- 0.644 RESID 31 (N): ----- -0.064 ----- ----- 0.972 ----- RESID 32 (A): 3.691 0.127 -0.810 -1.217 -0.318 -0.306 RESID 33 (N): 0.310 0.205 -1.399 -2.143 0.421 -0.253 RESID 34 (S): 0.461 0.237 -1.099 -1.121 0.830 0.339 RESID 35 (L): 1.339 -0.443 -0.599 0.340 -1.231 0.771 RESID 36 (E): 1.092 -0.057 -0.627 0.085 0.139 0.368 RESID 37 (A): -1.792 0.027 1.528 0.332 -0.000 0.326 RESID 38 (K): 0.814 0.204 -1.065 -1.242 -0.753 0.210 RESID 39 (L): 1.872 -0.034 0.220 0.154 -0.903 0.324 RESID 40 (K): -0.428 0.727 0.926 -0.101 -0.555 0.329 RESID 41 (E): 3.403 -0.026 0.005 0.484 0.952 -0.035 RESID 42 (M): 5.255 -0.328 -0.341 0.810 -1.968 0.233 RESID 43 (Q): 1.826 -0.313 -1.320 1.052 -1.206 1.199 RESID 44 (K): -0.702 -0.208 1.381 1.010 0.204 0.840 RESID 45 (F): 2.822 -0.409 0.263 1.883 0.535 0.581 RESID 46 (F): -3.728 0.141 -2.029 0.048 -1.219 -0.337 RESID 47 (G): 2.919 ----- 0.660 1.617 ----- -0.512 RESID 48 (L): 2.686 0.247 -1.999 -1.653 0.411 1.110 RESID 49 (P): ----- -0.177 0.075 -0.231 -0.817 ----- RESID 50 (I): 8.531 0.051 0.901 -1.078 -0.706 0.685 RESID 51 (T): -1.494 0.072 1.352 0.093 0.975 0.179 RESID 52 (G): 2.424 ----- -4.068 0.945 ----- 1.017 RESID 53 (M): -3.310 -0.570 -0.225 -1.094 1.508 0.336 RESID 54 (L): -1.196 -0.654 0.352 -0.064 -0.877 -0.501 RESID 55 (N): -3.263 0.086 0.607 -2.342 1.234 -1.881 RESID 56 (S): 6.236 0.154 0.112 -1.709 -0.113 0.212 RESID 57 (R): 2.368 -0.218 0.257 -0.233 -0.951 -0.559 RESID 58 (V): -1.076 -0.197 -0.033 -0.228 0.680 -0.318 RESID 59 (I): 1.131 -0.204 -0.688 0.484 -0.101 -0.687 RESID 60 (E): -0.590 -0.221 0.707 -0.728 -0.251 0.412 RESID 61 (I): 3.835 -0.561 1.982 0.770 -1.054 -0.433 RESID 62 (M): 2.808 -0.885 -1.712 1.198 -1.643 0.454 RESID 63 (Q): 1.005 -0.332 -0.260 -0.245 -0.614 -0.200 RESID 64 (K): -0.701 0.100 -0.202 0.626 -0.808 -0.365 RESID 65 (P): ----- -2.095 -0.108 -0.273 -0.418 ----- RESID 66 (R): -9.775 -0.122 0.399 -1.960 2.650 -0.476 RESID 67 (C): 5.599 -0.404 0.335 2.723 -1.659 -0.177 RESID 68 (G): 6.146 ----- -1.463 1.673 ----- 0.378 RESID 69 (V): 7.488 -0.597 -0.343 2.996 -0.652 1.781 RESID 70 (P): ----- 0.260 -1.341 0.848 -0.453 ----- RESID 71 (D): 0.009 -0.464 0.053 1.536 -1.274 -0.210 RESID 72 (V): -2.067 -0.142 -0.432 -1.981 0.271 -1.405 RESID 73 (A): -3.875 -0.369 1.435 0.475 -0.829 -0.069 RESID 74 (E): 2.573 -0.324 1.342 0.660 -2.175 0.061 RESID 75 (Y): 0.830 0.147 -0.089 -0.768 -0.462 -0.192 RESID 76 (S): -0.345 -0.606 0.593 0.605 -0.190 -0.294 RESID 77 (L): 1.149 -0.400 0.750 1.059 2.337 -0.526 RESID 78 (F): -2.091 0.437 -1.415 -0.447 0.533 0.113 RESID 79 (P): ----- -0.046 0.570 1.544 -0.842 ----- RESID 80 (N): -1.156 0.157 -0.351 -1.206 1.441 -0.419 RESID 81 (S): ----- 0.362 ----- -1.545 0.878 ----- RESID 82 (P): ----- 0.070 -1.896 -0.989 -0.815 ----- RESID 83 (K): -3.476 -0.269 -1.022 -0.366 1.064 -0.265 RESID 84 (W): -1.038 -0.537 0.230 -1.728 0.753 -0.442 RESID 85 (T): -4.548 0.102 -0.544 0.244 -0.234 0.087 RESID 86 (S): -1.872 0.315 -1.451 -2.330 0.587 -0.735 RESID 87 (K): 1.665 0.205 ----- 1.180 -0.807 -0.019 RESID 88 (V): 2.388 0.763 1.449 -0.766 -0.893 0.369 RESID 89 (V): 6.793 0.019 0.559 0.158 0.476 0.161 RESID 90 (T): 2.451 0.073 0.700 -0.488 -0.570 1.204 RESID 91 (Y): 2.829 0.142 -1.436 -0.508 1.237 0.486 RESID 92 (R): 0.175 0.056 -0.490 0.375 0.005 -0.249 RESID 93 (I): 1.746 0.305 -1.096 1.212 0.253 0.179 RESID 94 (V): -1.321 -0.115 -0.607 -0.470 0.460 0.674 RESID 95 (S): 0.689 0.018 -1.854 -0.274 0.325 -0.212 RESID 96 (Y): -1.845 -0.424 1.305 2.350 1.218 0.235 RESID 97 (T): ----- ----- ----- -1.591 -2.431 ----- RESID 98 (R): 1.975 0.283 0.861 -1.020 -0.035 0.269 RESID 99 (D): 0.781 -0.076 -0.494 -0.077 0.312 1.137 RESID 100 (L): -0.570 0.309 -0.429 -0.973 1.448 -0.725 RESID 102 (H): ----- 0.046 0.101 -0.538 -1.579 ----- RESID 103 (I): -2.789 0.334 0.063 -1.130 -0.116 0.110 RESID 104 (T): 2.100 0.027 -0.869 -0.659 -0.482 -0.724 RESID 105 (V): 1.754 0.339 0.280 0.295 -0.237 -0.718 RESID 106 (D): 0.463 -0.086 1.259 0.758 -0.440 0.621 RESID 107 (R): 2.706 0.078 0.904 0.628 0.476 0.602 RESID 108 (L): 0.201 0.160 -0.115 0.230 -0.139 0.952 RESID 109 (V): 3.976 -0.215 -0.584 1.057 -0.038 0.486 RESID 110 (S): -3.211 0.354 0.002 0.283 -0.130 -0.253 RESID 111 (K): 0.316 0.025 -0.170 0.590 -0.035 0.195 RESID 112 (A): 2.807 -0.157 0.581 1.093 0.799 0.810 RESID 113 (L): -4.241 -0.325 1.670 -0.047 -1.266 -0.407 RESID 114 (N): -0.961 0.002 -0.339 -0.840 0.134 -0.041 RESID 115 (M): 3.102 -0.055 -0.159 0.241 -0.634 0.076 RESID 116 (W): -1.264 0.232 -0.327 0.575 1.592 -0.556 RESID 117 (G): -2.149 ----- -1.323 0.451 ----- 1.064 RESID 118 (K): -1.366 0.069 -0.249 0.537 0.365 -0.158 RESID 119 (E): -2.463 0.392 2.278 -0.717 -0.201 0.196 RESID 120 (I): -2.273 0.708 0.522 1.211 2.133 0.031 RESID 121 (P): ----- 0.283 -1.821 -1.133 -2.256 ----- RESID 122 (L): 1.259 0.762 -2.025 -1.218 3.663 -0.568 RESID 123 (H): 10.074 0.089 -0.366 -0.809 2.864 0.321 RESID 124 (F): -3.389 0.531 0.410 0.407 0.685 -0.391 RESID 125 (R): -1.228 -0.129 -1.918 -0.290 -0.469 -0.621 RESID 126 (K): 6.141 -0.703 0.423 0.686 -0.827 -0.044 RESID 127 (V): 6.728 0.405 0.708 -1.906 2.334 0.639 RESID 128 (V): -2.615 0.322 -0.280 0.984 0.284 0.350 RESID 129 (W): -0.339 -0.080 -1.511 -1.020 2.389 0.293 RESID 130 (G): -2.839 ----- 0.046 0.055 ----- -0.224 RESID 131 (T): 0.242 -0.256 -1.281 1.716 -0.709 -0.043 RESID 132 (A): 4.595 0.034 -1.161 -1.290 1.286 -0.453 RESID 133 (D): 3.760 -0.187 0.613 1.660 -1.209 0.056 RESID 134 (I): 4.415 -0.380 -0.575 0.136 -0.447 1.158 RESID 135 (M): 0.260 -0.182 0.378 1.280 -1.375 -0.894 RESID 136 (I): 1.219 0.711 -0.672 1.209 4.344 0.040 RESID 137 (G): -2.227 ----- -0.934 1.443 ----- 0.521 RESID 138 (F): 0.786 0.516 -0.389 -0.823 0.123 -0.709 RESID 139 (A): -1.150 0.078 -0.581 -1.296 1.616 0.625 RESID 140 (R): -2.139 0.072 -2.153 -0.910 0.305 0.034 RESID 141 (G): -0.038 ----- 0.486 -1.042 ----- -0.159 RESID 142 (A): -0.360 0.060 -0.825 0.663 -0.082 0.423 RESID 143 (H): 5.074 0.668 -1.994 -0.749 -2.279 0.892 RESID 144 (G): 4.481 ----- 0.842 1.367 ----- -2.201 RESID 145 (D): -0.932 -0.016 0.894 -0.858 -0.279 -0.433 RESID 146 (S): 9.880 -0.173 -1.667 0.098 -0.780 0.020 RESID 147 (Y): 1.872 0.566 -3.106 -4.500 -0.050 -1.034 RESID 148 (P): ----- 0.391 3.079 0.853 -1.484 ----- RESID 149 (F): -0.583 ----- 1.165 -0.298 -1.316 -0.472 RESID 150 (D): -1.620 0.425 0.579 -0.562 2.461 -0.925 RESID 151 (G): 1.043 ----- -1.789 -0.854 ----- 0.914 RESID 152 (P): ----- -0.128 1.573 0.500 -0.633 ----- RESID 153 (G): 5.335 ----- 0.437 -0.855 ----- 3.292 RESID 154 (N): 0.692 -0.151 -0.421 2.243 -1.292 0.727 RESID 155 (T): 6.957 1.298 2.455 -1.265 2.378 0.863 RESID 156 (L): -0.704 0.415 0.086 -0.863 1.633 0.220 RESID 157 (A): 0.258 0.099 0.645 -0.658 1.884 -0.259 RESID 158 (H): -6.262 -0.178 -2.310 1.785 -1.647 0.623 RESID 159 (A): -7.779 0.646 -1.519 0.708 2.487 -2.131 RESID 160 (F): -1.398 -0.183 -0.523 1.341 0.698 -0.183 RESID 161 (A): 0.352 -0.109 -0.399 1.772 -2.445 -0.253 RESID 162 (P): ----- -0.676 -2.112 1.924 2.225 ----- RESID 163 (G): -3.275 ----- -0.419 -0.601 ----- -1.989 RESID 165 (G): -4.730 ----- 1.387 -1.676 ----- 0.767 RESID 166 (L): ----- -0.115 -0.820 0.574 -0.568 ----- RESID 167 (G): -1.349 ----- 0.276 2.391 ----- 0.373 RESID 168 (G): 11.837 ----- -1.793 1.548 ----- -0.889 RESID 169 (D): 2.820 ----- 0.141 2.533 -2.931 0.607 RESID 170 (A): -1.304 0.377 -0.556 0.364 1.163 -0.155 RESID 171 (H): -0.985 0.621 -0.932 -2.861 1.559 0.751 RESID 172 (F): -0.676 -0.060 -0.219 0.235 0.445 0.272 RESID 173 (D): 0.786 -0.219 1.035 1.464 0.003 -0.798 RESID 174 (E): 5.825 ----- -0.917 -1.920 0.542 0.981 RESID 175 (D): -0.268 0.122 -0.018 0.626 -1.567 0.396 RESID 176 (E): -2.404 ----- -1.020 -1.802 -4.156 -0.872 RESID 177 (R): 3.054 0.368 -0.210 -1.504 -1.838 -0.649 RESID 178 (W): 3.089 -0.245 -0.195 0.569 -0.872 0.480 RESID 179 (T): -1.413 0.357 0.775 -2.236 1.655 0.156 RESID 180 (D): -2.736 -0.549 -2.105 -2.064 -0.482 -0.367 RESID 181 (G): 1.541 ----- -1.008 1.084 ----- -0.086 RESID 182 (S): 0.206 -0.047 -0.031 0.162 0.141 0.378 RESID 183 (S): 1.943 -0.100 -1.260 0.844 2.804 0.054 RESID 184 (L): 2.893 -0.148 -0.468 0.348 -0.563 -0.248 RESID 185 (G): 2.431 ----- -1.669 0.591 ----- 0.372 RESID 186 (I): 1.073 -0.295 -0.652 -0.638 0.292 0.824 RESID 187 (N): 0.211 -0.640 -1.216 1.495 0.658 0.288 RESID 188 (F): 3.055 0.211 -2.100 -0.576 -0.111 0.925 RESID 189 (L): -0.319 -0.346 1.201 0.368 -1.161 0.376 RESID 190 (Y): ----- -0.056 0.680 -0.344 1.901 ----- RESID 191 (A): -0.930 0.297 1.393 0.456 0.675 -1.047 RESID 192 (A): -0.159 0.046 -1.110 -0.296 -1.831 0.858 RESID 193 (T): 1.947 -0.213 ----- 1.646 -1.010 0.554 RESID 194 (H): -1.492 0.023 -0.634 0.294 -1.964 0.308 RESID 195 (A): -0.873 0.125 ----- 1.203 -0.016 0.276 RESID 196 (L): -3.172 -0.040 -1.818 -1.102 -1.296 -0.144 RESID 197 (G): 3.252 ----- 3.207 0.973 ----- -0.586 RESID 198 (H): 2.123 0.367 1.577 0.975 -1.950 -0.279 RESID 199 (S): 4.362 0.034 -0.508 -1.992 -0.009 0.237 RESID 200 (L): -3.147 ----- 0.236 0.502 0.808 0.112 RESID 201 (G): 1.627 ----- -1.011 -1.206 ----- 0.617 RESID 202 (M): -1.238 0.226 0.746 -2.274 -0.370 0.918 RESID 203 (G): -0.933 ----- 0.155 -0.060 ----- 0.068 RESID 204 (H): -1.743 1.016 -0.098 -1.856 -0.753 -0.326 RESID 205 (S): 0.783 0.043 -0.816 -2.413 -0.105 -0.958 RESID 206 (S): 0.339 -1.016 -0.222 4.702 -0.240 -0.352 RESID 207 (D): 4.096 0.265 -0.795 -1.464 -0.976 0.511 RESID 208 (P): ----- 0.594 1.821 -0.487 -0.519 ----- RESID 209 (N): 1.890 -0.119 0.918 1.079 0.532 0.592 RESID 210 (A): 2.006 -0.373 1.333 0.935 -1.776 1.108 RESID 211 (V): 8.887 0.517 2.609 -0.508 -1.366 2.750 RESID 212 (M): -1.585 ----- 1.855 -0.688 -3.994 0.199 RESID 213 (Y): 5.728 1.086 3.070 0.129 0.469 0.560 RESID 214 (P): ----- -0.910 1.023 2.098 1.012 ----- RESID 215 (T): -10.264 0.013 -0.042 -0.612 2.944 -1.076 RESID 216 (Y): -0.594 -0.134 0.723 -0.385 2.133 0.553 RESID 217 (G): 0.511 ----- 0.270 0.441 ----- -0.523 RESID 218 (N): 0.773 0.169 -1.047 -0.313 -0.080 -0.121 RESID 219 (G): 0.523 ----- -0.647 -0.215 ----- -0.304 RESID 220 (D): -1.748 ----- ----- ----- ----- -0.127 RESID 221 (P): ----- ----- 0.310 -5.686 -1.232 ----- RESID 222 (Q): -2.389 0.111 -0.305 -1.124 0.834 -0.323 RESID 223 (N): 3.438 0.096 -0.709 -0.626 -0.510 -0.347 RESID 224 (F): 0.088 0.195 -0.925 0.605 1.140 -0.917 RESID 225 (K): -4.174 0.623 -0.238 0.354 0.015 -0.385 RESID 226 (L): -1.991 0.162 0.378 0.081 -0.303 -0.266 RESID 227 (S): 4.224 -0.052 -0.022 -0.402 1.405 1.416 RESID 228 (Q): 3.401 0.692 ----- ----- ----- -0.611 RESID 229 (D): 6.321 0.054 0.742 0.288 2.993 -0.616 RESID 230 (D): 0.013 -0.024 -0.202 1.335 2.374 -0.767 RESID 231 (I): 0.107 -0.093 -0.330 0.309 0.453 0.209 RESID 232 (K): -1.473 0.006 1.435 0.042 0.115 0.177 RESID 233 (G): -1.688 ----- 0.256 0.902 ----- 0.402 RESID 234 (I): 3.344 ----- 0.874 -1.792 -0.625 1.078 RESID 235 (Q): 3.545 0.340 1.618 -1.647 -1.238 -0.411 RESID 236 (K): 5.051 -0.176 0.535 0.757 0.041 0.044 RESID 237 (L): -1.877 -0.301 0.216 0.684 0.922 -0.362 RESID 238 (Y): -5.047 0.065 -0.136 -0.005 1.678 -1.155 RESID 239 (G): 4.186 ----- -1.745 -1.176 ----- 0.430 RESID 240 (K): -7.819 0.195 0.957 -0.506 0.182 -0.433 RESID 241 (R): 3.090 -0.504 0.537 0.959 -0.532 -0.674 RESID 246 (K): ----- 0.039 -0.438 -0.174 0.054 ----- DATA CS_STAT_INFO N RMS: 3.311 ppm Count: 217 Average Difference: -0.708 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 249 Average Difference: -0.033 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 230 Average Difference: 0.124 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.250 ppm Count: 235 Average Difference: 0.026 +/- 1.252 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 211 Average Difference: 0.003 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.699 ppm Count: 218 Average Difference: -0.076 +/- 0.696 ppm