For BMRB entry 19801: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.851 -0.090 RESID 2 (N): C 174.709 174.709 173.546 1.163 RESID 2 (N): CA 53.175 53.175 53.234 -0.059 RESID 2 (N): CB 38.867 38.867 39.883 -1.016 RESID 3 (A): N 124.754 124.754 123.399 1.355 RESID 3 (A): HA 4.324 4.324 4.413 -0.089 RESID 3 (A): C 177.470 177.470 176.275 1.195 RESID 3 (A): CA 52.663 52.663 52.902 -0.239 RESID 3 (A): CB 19.151 19.151 17.747 1.404 RESID 3 (A): H 8.386 8.386 8.437 -0.051 RESID 4 (I): N 120.292 120.292 120.639 -0.347 RESID 4 (I): HA 4.113 4.113 4.353 -0.240 RESID 4 (I): C 176.178 176.178 175.182 0.996 RESID 4 (I): CA 61.180 61.180 60.652 0.528 RESID 4 (I): CB 38.334 38.334 39.271 -0.937 RESID 4 (I): H 8.148 8.148 9.339 -1.191 RESID 5 (L): N 126.295 126.295 129.930 -3.635 RESID 5 (L): HA 4.383 4.383 4.497 -0.114 RESID 5 (L): C 176.963 176.963 175.563 1.400 RESID 5 (L): CA 55.147 55.147 53.840 1.306 RESID 5 (L): CB 42.287 42.287 41.996 0.291 RESID 5 (L): H 8.244 8.244 8.793 -0.549 RESID 6 (A): N 124.823 124.823 130.094 -5.271 RESID 6 (A): HA 4.375 4.375 4.371 0.004 RESID 6 (A): C 177.810 177.810 177.169 0.641 RESID 6 (A): CA 52.604 52.604 52.032 0.572 RESID 6 (A): CB 19.279 19.279 18.973 0.306 RESID 6 (A): H 8.292 8.292 8.093 0.199 RESID 7 (T): N 112.380 112.380 121.264 -8.884 RESID 7 (T): HA 4.326 4.326 4.401 -0.075 RESID 7 (T): C 174.508 174.508 174.396 0.112 RESID 7 (T): CA 61.742 61.742 62.032 -0.290 RESID 7 (T): CB 69.804 69.804 67.336 2.468 RESID 7 (T): H 8.009 8.009 8.518 -0.509 RESID 8 (M): N 122.058 122.058 123.249 -1.191 RESID 8 (M): HA 4.529 4.529 4.753 -0.224 RESID 8 (M): C 175.564 175.564 175.271 0.293 RESID 8 (M): CA 55.501 55.501 54.886 0.615 RESID 8 (M): CB 33.045 33.045 33.240 -0.195 RESID 8 (M): H 8.274 8.274 7.691 0.583 RESID 9 (N): N 120.173 120.173 121.409 -1.236 RESID 9 (N): HA 4.723 4.723 4.739 -0.016 RESID 9 (N): C 174.505 174.505 174.818 -0.313 RESID 9 (N): CA 53.376 53.376 53.158 0.218 RESID 9 (N): CB 38.973 38.973 37.307 1.666 RESID 9 (N): H 8.463 8.463 8.310 0.153 RESID 10 (V): N 121.649 121.649 123.143 -1.494 RESID 10 (V): HA 4.427 4.427 4.160 0.267 RESID 10 (V): C 174.237 174.237 176.085 -1.848 RESID 10 (V): CA 59.809 59.809 64.417 -4.608 RESID 10 (V): CB 32.642 32.642 30.268 2.374 RESID 10 (V): H 8.124 8.124 8.205 -0.081 RESID 11 (P): HA 4.411 4.411 4.736 -0.325 RESID 11 (P): C 176.429 176.429 175.323 1.106 RESID 11 (P): CA 63.129 63.129 61.900 1.229 RESID 11 (P): CB 32.099 32.099 33.207 -1.108 RESID 12 (A): N 124.526 124.526 119.887 4.639 RESID 12 (A): HA 4.364 4.364 4.427 -0.063 RESID 12 (A): C 177.884 177.884 175.780 2.104 RESID 12 (A): CA 52.258 52.258 52.291 -0.033 RESID 12 (A): CB 19.434 19.434 20.912 -1.478 RESID 12 (A): H 8.416 8.416 8.141 0.275 RESID 13 (G): N 108.168 108.168 108.898 -0.730 RESID 13 (G): C 171.855 171.855 172.049 -0.194 RESID 13 (G): CA 44.542 44.542 45.560 -1.018 RESID 13 (G): H 8.207 8.207 8.477 -0.270 RESID 14 (P): HA 4.424 4.424 4.368 0.056 RESID 14 (P): C 177.176 177.176 175.319 1.857 RESID 14 (P): CA 63.197 63.197 62.539 0.658 RESID 14 (P): CB 32.086 32.086 32.447 -0.361 RESID 15 (A): N 124.413 124.413 125.046 -0.633 RESID 15 (A): HA 4.350 4.350 4.675 -0.325 RESID 15 (A): C 178.388 178.388 176.796 1.592 RESID 15 (A): CA 52.684 52.684 51.282 1.401 RESID 15 (A): CB 19.033 19.033 20.396 -1.363 RESID 15 (A): H 8.519 8.519 8.635 -0.116 RESID 16 (G): N 108.200 108.200 110.147 -1.947 RESID 16 (G): C 174.753 174.753 173.610 1.143 RESID 16 (G): CA 45.374 45.374 43.621 1.753 RESID 16 (G): H 8.379 8.379 8.243 0.136 RESID 17 (G): N 108.480 108.480 106.313 2.167 RESID 17 (G): C 174.065 174.065 174.707 -0.642 RESID 17 (G): CA 45.173 45.173 44.151 1.022 RESID 17 (G): H 8.248 8.248 8.292 -0.044 RESID 18 (Q): N 119.688 119.688 122.153 -2.465 RESID 18 (Q): HA 4.340 4.340 4.221 0.119 RESID 18 (Q): C 175.834 175.834 176.876 -1.042 RESID 18 (Q): CA 55.815 55.815 57.223 -1.408 RESID 18 (Q): CB 29.330 29.330 28.400 0.930 RESID 18 (Q): H 8.312 8.312 8.717 -0.405 RESID 19 (Q): N 122.017 122.017 119.726 2.291 RESID 19 (Q): HA 4.375 4.375 4.477 -0.102 RESID 19 (Q): C 175.785 175.785 176.143 -0.358 RESID 19 (Q): CA 55.805 55.805 56.926 -1.121 RESID 19 (Q): CB 29.620 29.620 29.419 0.201 RESID 19 (Q): H 8.523 8.523 8.407 0.116 RESID 20 (V): N 122.351 122.351 122.420 -0.069 RESID 20 (V): HA 4.018 4.018 4.144 -0.126 RESID 20 (V): C 175.086 175.086 174.782 0.304 RESID 20 (V): CA 62.307 62.307 61.469 0.838 RESID 20 (V): CB 33.216 33.216 31.176 2.040 RESID 20 (V): H 8.348 8.348 7.835 0.513 RESID 21 (D): N 125.283 125.283 127.032 -1.749 RESID 21 (D): HA 4.726 4.726 4.626 0.100 RESID 21 (D): C 177.381 177.381 177.329 0.052 RESID 21 (D): CA 53.302 53.302 53.569 -0.267 RESID 21 (D): CB 40.855 40.855 42.253 -1.398 RESID 21 (D): H 8.544 8.544 8.453 0.091 RESID 22 (L): N 126.531 126.531 125.667 0.864 RESID 22 (L): HA 4.066 4.066 4.097 -0.031 RESID 22 (L): C 178.265 178.265 178.031 0.234 RESID 22 (L): CA 57.590 57.590 57.859 -0.269 RESID 22 (L): CB 42.148 42.148 40.937 1.211 RESID 22 (L): H 8.787 8.787 8.387 0.400 RESID 23 (A): N 120.452 120.452 119.325 1.127 RESID 23 (A): HA 4.194 4.194 4.436 -0.242 RESID 23 (A): C 178.142 178.142 178.882 -0.740 RESID 23 (A): CA 54.124 54.124 54.169 -0.045 RESID 23 (A): CB 18.156 18.156 18.642 -0.486 RESID 23 (A): H 8.513 8.513 8.194 0.319 RESID 24 (S): N 111.063 111.063 112.040 -0.977 RESID 24 (S): HA 4.339 4.339 4.529 -0.190 RESID 24 (S): C 174.286 174.286 174.826 -0.540 RESID 24 (S): CA 60.101 60.101 60.320 -0.219 RESID 24 (S): CB 63.638 63.638 63.718 -0.080 RESID 24 (S): H 7.760 7.760 7.877 -0.117 RESID 25 (V): N 117.027 117.027 120.688 -3.661 RESID 25 (V): HA 4.326 4.326 4.189 0.137 RESID 25 (V): C 175.146 175.146 175.039 0.107 RESID 25 (V): CA 62.787 62.787 63.060 -0.273 RESID 25 (V): CB 34.183 34.183 33.350 0.833 RESID 25 (V): H 7.313 7.313 7.251 0.062 RESID 26 (L): N 121.654 121.654 121.830 -0.176 RESID 26 (L): HA 4.463 4.463 4.592 -0.129 RESID 26 (L): C 173.820 173.820 175.446 -1.626 RESID 26 (L): CA 52.806 52.806 53.849 -1.043 RESID 26 (L): CB 39.543 39.543 42.757 -3.214 RESID 26 (L): H 8.334 8.334 8.228 0.106 RESID 27 (T): N 108.991 108.991 113.795 -4.804 RESID 27 (T): HA 4.633 4.633 4.836 -0.203 RESID 27 (T): C 173.967 173.967 174.298 -0.331 RESID 27 (T): CA 59.363 59.363 58.875 0.488 RESID 27 (T): CB 68.558 68.558 68.916 -0.358 RESID 27 (T): H 6.617 6.617 8.346 -1.729 RESID 28 (P): HA 3.716 3.716 3.904 -0.188 RESID 28 (P): C 177.534 177.534 178.358 -0.824 RESID 28 (P): CA 66.107 66.107 65.616 0.491 RESID 28 (P): CB 31.698 31.698 31.362 0.336 RESID 29 (E): N 114.505 114.505 117.159 -2.654 RESID 29 (E): HA 3.848 3.848 4.103 -0.255 RESID 29 (E): C 178.609 178.609 177.790 0.819 RESID 29 (E): CA 59.848 59.848 58.878 0.970 RESID 29 (E): CB 29.137 29.137 28.637 0.500 RESID 29 (E): H 8.330 8.330 8.856 -0.526 RESID 30 (I): N 118.615 118.615 118.038 0.577 RESID 30 (I): HA 3.818 3.818 3.900 -0.082 RESID 30 (I): C 177.209 177.209 176.983 0.226 RESID 30 (I): CA 63.237 63.237 63.402 -0.165 RESID 30 (I): CB 38.696 38.696 38.392 0.304 RESID 30 (I): H 7.257 7.257 7.448 -0.191 RESID 31 (M): N 111.899 111.899 118.092 -6.193 RESID 31 (M): HA 4.534 4.534 4.160 0.374 RESID 31 (M): C 178.584 178.584 177.949 0.635 RESID 31 (M): CA 53.801 53.801 55.639 -1.838 RESID 31 (M): CB 30.620 30.620 31.577 -0.957 RESID 31 (M): H 8.206 8.206 7.287 0.919 RESID 32 (A): N 124.526 124.526 123.660 0.866 RESID 32 (A): HA 4.092 4.092 4.057 0.035 RESID 32 (A): C 175.174 175.174 176.385 -1.211 RESID 32 (A): CA 57.902 57.902 57.486 0.416 RESID 32 (A): CB 15.909 15.909 15.960 -0.051 RESID 32 (A): H 8.416 8.416 8.800 -0.384 RESID 33 (P): HA 4.293 4.293 4.241 0.052 RESID 33 (P): C 178.002 178.002 177.200 0.802 RESID 33 (P): CA 65.300 65.300 65.165 0.135 RESID 33 (P): CB 31.202 31.202 31.235 -0.034 RESID 34 (I): N 116.007 116.007 117.537 -1.530 RESID 34 (I): HA 3.098 3.098 3.049 0.049 RESID 34 (I): C 176.914 176.914 178.006 -1.092 RESID 34 (I): CA 64.231 64.231 64.364 -0.133 RESID 34 (I): CB 38.638 38.638 37.761 0.877 RESID 34 (I): H 6.426 6.426 7.080 -0.654 RESID 35 (L): N 113.851 113.851 119.590 -5.739 RESID 35 (L): HA 3.908 3.908 4.197 -0.289 RESID 35 (L): C 176.865 176.865 178.102 -1.237 RESID 35 (L): CA 56.152 56.152 56.876 -0.724 RESID 35 (L): CB 42.046 42.046 41.250 0.796 RESID 35 (L): H 8.135 8.135 8.479 -0.344 RESID 36 (A): N 115.531 115.531 118.638 -3.107 RESID 36 (A): HA 4.010 4.010 4.265 -0.255 RESID 36 (A): C 176.497 176.497 177.064 -0.567 RESID 36 (A): CA 52.308 52.308 52.896 -0.588 RESID 36 (A): CB 19.114 19.114 19.229 -0.115 RESID 36 (A): H 7.340 7.340 7.674 -0.334 RESID 37 (N): N 119.135 119.135 118.147 0.988 RESID 37 (N): HA 4.594 4.594 4.785 -0.191 RESID 37 (N): C 175.613 175.613 175.778 -0.165 RESID 37 (N): CA 54.564 54.564 52.128 2.436 RESID 37 (N): CB 40.740 40.740 39.619 1.121 RESID 37 (N): H 7.208 7.208 7.699 -0.491 RESID 38 (A): N 130.194 130.194 129.835 0.359 RESID 38 (A): HA 3.989 3.989 4.189 -0.200 RESID 38 (A): C 179.714 179.714 178.510 1.204 RESID 38 (A): CA 55.721 55.721 54.825 0.896 RESID 38 (A): CB 18.879 18.879 18.655 0.224 RESID 38 (A): H 9.169 9.169 8.960 0.209 RESID 39 (D): N 118.429 118.429 118.280 0.149 RESID 39 (D): HA 4.529 4.529 4.828 -0.299 RESID 39 (D): C 179.223 179.223 178.554 0.669 RESID 39 (D): CA 57.618 57.618 57.248 0.370 RESID 39 (D): CB 40.536 40.536 41.515 -0.979 RESID 39 (D): H 7.875 7.875 8.087 -0.212 RESID 40 (V): N 122.487 122.487 116.700 5.787 RESID 40 (V): HA 3.400 3.400 3.875 -0.475 RESID 40 (V): C 178.560 178.560 177.788 0.772 RESID 40 (V): CA 67.110 67.110 65.657 1.453 RESID 40 (V): CB 31.550 31.550 30.988 0.562 RESID 40 (V): H 8.553 8.553 7.542 1.011 RESID 41 (Q): N 117.346 117.346 120.561 -3.215 RESID 41 (Q): HA 3.679 3.679 3.975 -0.296 RESID 41 (Q): C 178.609 178.609 178.566 0.043 RESID 41 (Q): CA 61.220 61.220 59.488 1.732 RESID 41 (Q): CB 26.851 26.851 28.284 -1.433 RESID 41 (Q): H 8.682 8.682 7.844 0.838 RESID 42 (E): N 117.437 117.437 118.594 -1.157 RESID 42 (E): HA 4.058 4.058 4.067 -0.010 RESID 42 (E): C 178.683 178.683 178.484 0.199 RESID 42 (E): CA 59.653 59.653 59.113 0.540 RESID 42 (E): CB 29.668 29.668 29.476 0.192 RESID 42 (E): H 7.746 7.746 7.867 -0.121 RESID 43 (R): N 115.123 115.123 116.424 -1.301 RESID 43 (R): HA 4.226 4.226 4.231 -0.005 RESID 43 (R): C 176.890 176.890 177.916 -1.026 RESID 43 (R): CA 56.570 56.570 57.404 -0.834 RESID 43 (R): CB 30.047 30.047 30.235 -0.188 RESID 43 (R): H 7.431 7.431 7.481 -0.050 RESID 44 (L): N 117.235 117.235 118.481 -1.246 RESID 44 (L): HA 4.442 4.442 4.373 0.069 RESID 44 (L): C 177.528 177.528 179.079 -1.551 RESID 44 (L): CA 56.133 56.133 56.147 -0.014 RESID 44 (L): CB 41.713 41.713 42.028 -0.315 RESID 44 (L): H 7.838 7.838 7.816 0.022 RESID 45 (L): N 118.929 118.929 121.215 -2.286 RESID 45 (L): HA 4.111 4.111 4.078 0.033 RESID 45 (L): C 175.956 175.956 176.841 -0.885 RESID 45 (L): CA 59.561 59.561 60.350 -0.789 RESID 45 (L): CB 40.081 40.081 38.910 1.171 RESID 45 (L): H 7.371 7.371 8.045 -0.674 RESID 46 (P): HA 4.218 4.218 4.150 0.068 RESID 46 (P): C 176.530 176.530 176.784 -0.254 RESID 46 (P): CA 65.055 65.055 64.758 0.297 RESID 46 (P): CB 30.885 30.885 31.159 -0.274 RESID 47 (Y): N 114.451 114.451 113.135 1.316 RESID 47 (Y): HA 4.403 4.403 4.642 -0.239 RESID 47 (Y): C 174.974 174.974 175.299 -0.325 RESID 47 (Y): CA 57.284 57.284 56.851 0.433 RESID 47 (Y): CB 38.288 38.288 38.994 -0.706 RESID 47 (Y): H 7.901 7.901 7.609 0.292 RESID 48 (L): N 124.290 124.290 124.723 -0.433 RESID 48 (L): HA 4.643 4.643 4.464 0.179 RESID 48 (L): C 175.097 175.097 175.089 0.008 RESID 48 (L): CA 53.350 53.350 52.781 0.569 RESID 48 (L): CB 43.576 43.576 41.973 1.603 RESID 48 (L): H 7.524 7.524 7.157 0.367 RESID 49 (P): HA 4.412 4.412 4.551 -0.139 RESID 49 (P): C 176.351 176.351 176.123 0.228 RESID 49 (P): CA 62.669 62.669 62.201 0.468 RESID 49 (P): CB 32.153 32.153 32.504 -0.351 RESID 50 (S): N 115.906 115.906 117.655 -1.749 RESID 50 (S): HA 4.200 4.200 4.243 -0.043 RESID 50 (S): C 176.030 176.030 175.730 0.300 RESID 50 (S): CA 59.744 59.744 60.506 -0.762 RESID 50 (S): CB 63.201 63.201 62.693 0.508 RESID 50 (S): H 8.388 8.388 8.494 -0.106 RESID 51 (G): N 113.882 113.882 115.136 -1.254 RESID 51 (G): C 174.139 174.139 174.469 -0.330 RESID 51 (G): CA 45.354 45.354 44.854 0.500 RESID 51 (G): H 8.752 8.752 8.865 -0.113 RESID 52 (E): N 119.796 119.796 122.129 -2.333 RESID 52 (E): HA 4.580 4.580 4.621 -0.041 RESID 52 (E): C 175.171 175.171 175.574 -0.403 RESID 52 (E): CA 55.387 55.387 56.168 -0.781 RESID 52 (E): CB 31.070 31.070 30.618 0.452 RESID 52 (E): H 7.778 7.778 7.840 -0.062 RESID 53 (S): N 114.056 114.056 115.680 -1.624 RESID 53 (S): HA 4.690 4.690 4.732 -0.042 RESID 53 (S): C 173.451 173.451 174.019 -0.568 RESID 53 (S): CA 57.553 57.553 57.482 0.071 RESID 53 (S): CB 65.558 65.558 66.023 -0.465 RESID 53 (S): H 8.476 8.476 8.313 0.163 RESID 54 (L): N 123.576 123.576 124.147 -0.571 RESID 54 (L): HA 4.688 4.688 4.735 -0.047 RESID 54 (L): C 174.999 174.999 174.830 0.169 RESID 54 (L): CA 52.525 52.525 52.736 -0.211 RESID 54 (L): CB 42.576 42.576 42.499 0.077 RESID 54 (L): H 8.640 8.640 8.334 0.306 RESID 55 (P): HA 4.516 4.516 4.520 -0.004 RESID 55 (P): C 175.771 175.771 176.623 -0.852 RESID 55 (P): CA 62.600 62.600 62.123 0.476 RESID 55 (P): CB 32.288 32.288 32.626 -0.338 RESID 56 (Q): N 117.006 117.006 119.279 -2.273 RESID 56 (Q): HA 4.459 4.459 4.398 0.061 RESID 56 (Q): C 176.325 176.325 176.560 -0.235 RESID 56 (Q): CA 56.637 56.637 56.535 0.102 RESID 56 (Q): CB 31.129 31.129 30.223 0.906 RESID 56 (Q): H 8.720 8.720 8.636 0.084 RESID 57 (T): N 107.255 107.255 110.708 -3.453 RESID 57 (T): HA 4.735 4.735 4.652 0.083 RESID 57 (T): C 174.409 174.409 175.102 -0.693 RESID 57 (T): CA 59.681 59.681 59.594 0.087 RESID 57 (T): CB 72.075 72.075 71.453 0.622 RESID 57 (T): H 7.515 7.515 8.619 -1.104 RESID 58 (A): N 125.331 125.331 127.477 -2.146 RESID 58 (A): HA 3.951 3.951 3.918 0.033 RESID 58 (A): C 179.346 179.346 179.449 -0.103 RESID 58 (A): CA 54.853 54.853 55.273 -0.420 RESID 58 (A): CB 17.836 17.836 18.045 -0.209 RESID 58 (A): H 8.976 8.976 8.924 0.052 RESID 59 (D): N 116.879 116.879 117.448 -0.569 RESID 59 (D): HA 4.315 4.315 4.311 0.004 RESID 59 (D): C 177.921 177.921 178.003 -0.082 RESID 59 (D): CA 57.133 57.133 57.682 -0.549 RESID 59 (D): CB 41.049 41.049 40.708 0.341 RESID 59 (D): H 8.484 8.484 8.797 -0.313 RESID 60 (E): N 118.157 118.157 118.877 -0.720 RESID 60 (E): HA 4.146 4.146 4.120 0.026 RESID 60 (E): C 179.567 179.567 179.097 0.470 RESID 60 (E): CA 58.737 58.737 58.595 0.142 RESID 60 (E): CB 30.733 30.733 29.292 1.441 RESID 60 (E): H 7.737 7.737 7.697 0.040 RESID 61 (I): N 120.988 120.988 122.727 -1.739 RESID 61 (I): HA 3.654 3.654 3.808 -0.154 RESID 61 (I): C 175.907 175.907 178.284 -2.377 RESID 61 (I): CA 64.350 64.350 65.156 -0.806 RESID 61 (I): CB 37.263 37.263 37.746 -0.483 RESID 61 (I): H 7.948 7.948 8.031 -0.083 RESID 62 (Q): N 116.321 116.321 118.236 -1.915 RESID 62 (Q): HA 3.886 3.886 3.952 -0.066 RESID 62 (Q): C 177.135 177.135 178.871 -1.736 RESID 62 (Q): CA 58.441 58.441 58.441 0.000 RESID 62 (Q): CB 29.241 29.241 27.707 1.534 RESID 62 (Q): H 8.062 8.062 8.258 -0.196 RESID 63 (N): N 113.530 113.530 116.371 -2.841 RESID 63 (N): HA 4.837 4.837 4.526 0.311 RESID 63 (N): C 176.423 176.423 177.109 -0.686 RESID 63 (N): CA 54.726 54.726 55.984 -1.258 RESID 63 (N): CB 40.231 40.231 38.840 1.391 RESID 63 (N): H 8.157 8.157 7.920 0.237 RESID 64 (T): N 112.828 112.828 112.890 -0.062 RESID 64 (T): HA 4.468 4.468 4.262 0.206 RESID 64 (T): C 174.900 174.900 175.548 -0.648 RESID 64 (T): CA 63.656 63.656 64.869 -1.213 RESID 64 (T): CB 70.069 70.069 69.794 0.275 RESID 64 (T): H 8.052 8.052 8.056 -0.004 RESID 65 (L): N 121.163 121.163 124.403 -3.240 RESID 65 (L): HA 4.452 4.452 4.681 -0.229 RESID 65 (L): C 177.970 177.970 176.542 1.428 RESID 65 (L): CA 55.758 55.758 53.838 1.920 RESID 65 (L): CB 41.971 41.971 40.211 1.760 RESID 65 (L): H 7.658 7.658 8.478 -0.820 RESID 68 (P): HA 4.271 4.271 4.211 0.060 RESID 68 (P): C 179.697 179.697 178.362 1.335 RESID 68 (P): CA 65.786 65.786 66.309 -0.523 RESID 68 (P): CB 31.335 31.335 31.755 -0.420 RESID 69 (Q): N 117.154 117.154 115.676 1.478 RESID 69 (Q): HA 4.195 4.195 4.079 0.116 RESID 69 (Q): C 179.121 179.121 178.238 0.883 RESID 69 (Q): CA 58.598 58.598 58.777 -0.179 RESID 69 (Q): CB 29.159 29.159 27.587 1.572 RESID 69 (Q): H 7.567 7.567 8.837 -1.270 RESID 70 (F): N 123.399 123.399 121.331 2.068 RESID 70 (F): HA 4.164 4.164 4.155 0.009 RESID 70 (F): C 176.816 176.816 177.272 -0.456 RESID 70 (F): CA 61.873 61.873 61.084 0.789 RESID 70 (F): CB 38.765 38.765 38.623 0.142 RESID 70 (F): H 8.952 8.952 8.141 0.811 RESID 71 (Q): N 117.543 117.543 117.512 0.031 RESID 71 (Q): HA 3.708 3.708 3.731 -0.023 RESID 71 (Q): C 179.444 179.444 178.712 0.732 RESID 71 (Q): CA 59.289 59.289 58.978 0.311 RESID 71 (Q): CB 27.736 27.736 28.412 -0.676 RESID 71 (Q): H 8.548 8.548 8.468 0.080 RESID 72 (Q): N 119.855 119.855 119.837 0.018 RESID 72 (Q): HA 4.146 4.146 4.058 0.088 RESID 72 (Q): C 178.830 178.830 178.309 0.521 RESID 72 (Q): CA 59.117 59.117 58.782 0.335 RESID 72 (Q): CB 28.608 28.608 28.650 -0.042 RESID 72 (Q): H 7.924 7.924 7.560 0.364 RESID 73 (A): N 124.052 124.052 122.629 1.423 RESID 73 (A): HA 4.152 4.152 4.143 0.009 RESID 73 (A): C 179.616 179.616 179.714 -0.098 RESID 73 (A): CA 55.371 55.371 54.834 0.537 RESID 73 (A): CB 16.831 16.831 18.572 -1.741 RESID 73 (A): H 7.947 7.947 8.319 -0.372 RESID 74 (L): N 117.950 117.950 118.503 -0.553 RESID 74 (L): HA 3.833 3.833 4.035 -0.202 RESID 74 (L): C 179.739 179.739 178.146 1.593 RESID 74 (L): CA 57.329 57.329 56.293 1.036 RESID 74 (L): CB 41.286 41.286 41.252 0.034 RESID 74 (L): H 8.414 8.414 8.268 0.146 RESID 75 (G): N 108.874 108.874 106.766 2.108 RESID 75 (G): C 176.939 176.939 175.709 1.230 RESID 75 (G): CA 47.108 47.108 47.276 -0.168 RESID 75 (G): H 8.131 8.131 7.758 0.373 RESID 76 (M): N 122.549 122.549 119.844 2.705 RESID 76 (M): HA 4.009 4.009 4.318 -0.309 RESID 76 (M): C 176.890 176.890 177.048 -0.158 RESID 76 (M): CA 59.240 59.240 58.321 0.920 RESID 76 (M): CB 33.773 33.773 32.340 1.433 RESID 76 (M): H 7.785 7.785 7.734 0.051 RESID 77 (F): N 118.831 118.831 122.924 -4.093 RESID 77 (F): HA 3.748 3.748 4.027 -0.279 RESID 77 (F): C 175.883 175.883 176.769 -0.886 RESID 77 (F): CA 61.756 61.756 62.199 -0.443 RESID 77 (F): CB 39.119 39.119 39.382 -0.263 RESID 77 (F): H 8.415 8.415 7.865 0.550 RESID 78 (S): N 114.446 114.446 115.158 -0.712 RESID 78 (S): HA 3.607 3.607 3.903 -0.296 RESID 78 (S): C 175.637 175.637 176.402 -0.765 RESID 78 (S): CA 61.685 61.685 61.460 0.225 RESID 78 (S): CB 62.908 62.908 62.604 0.304 RESID 78 (S): H 8.789 8.789 8.582 0.207 RESID 79 (A): N 123.856 123.856 124.858 -1.002 RESID 79 (A): HA 3.880 3.880 3.804 0.076 RESID 79 (A): C 180.082 180.082 178.614 1.468 RESID 79 (A): CA 54.847 54.847 54.418 0.429 RESID 79 (A): CB 17.305 17.305 17.795 -0.490 RESID 79 (A): H 7.339 7.339 7.325 0.014 RESID 80 (A): N 120.779 120.779 120.411 0.368 RESID 80 (A): HA 3.889 3.889 3.681 0.208 RESID 80 (A): C 180.696 180.696 178.695 2.001 RESID 80 (A): CA 54.375 54.375 54.137 0.238 RESID 80 (A): CB 18.152 18.152 18.395 -0.243 RESID 80 (A): H 7.615 7.615 7.439 0.176 RESID 81 (L): N 122.379 122.379 119.736 2.643 RESID 81 (L): HA 3.652 3.652 3.736 -0.084 RESID 81 (L): C 180.942 180.942 179.048 1.894 RESID 81 (L): CA 57.263 57.263 57.433 -0.170 RESID 81 (L): CB 41.313 41.313 41.555 -0.242 RESID 81 (L): H 8.774 8.774 7.692 1.082 RESID 82 (A): N 122.212 122.212 120.514 1.698 RESID 82 (A): HA 4.329 4.329 4.102 0.227 RESID 82 (A): C 178.044 178.044 179.695 -1.651 RESID 82 (A): CA 54.089 54.089 54.498 -0.409 RESID 82 (A): CB 18.152 18.152 18.323 -0.171 RESID 82 (A): H 8.244 8.244 8.247 -0.003 RESID 83 (S): N 110.518 110.518 112.804 -2.286 RESID 83 (S): HA 4.447 4.447 4.289 0.158 RESID 83 (S): C 175.760 175.760 175.389 0.371 RESID 83 (S): CA 59.827 59.827 59.230 0.597 RESID 83 (S): CB 64.836 64.836 63.713 1.123 RESID 83 (S): H 7.375 7.375 7.420 -0.045 RESID 84 (G): N 109.085 109.085 109.202 -0.117 RESID 84 (G): C 176.374 176.374 175.965 0.409 RESID 84 (G): CA 46.059 46.059 45.960 0.099 RESID 84 (G): H 7.820 7.820 8.030 -0.210 RESID 85 (Q): N 116.221 116.221 119.938 -3.717 RESID 85 (Q): HA 4.237 4.237 4.077 0.160 RESID 85 (Q): C 176.693 176.693 176.159 0.534 RESID 85 (Q): CA 57.123 57.123 58.187 -1.064 RESID 85 (Q): CB 29.627 29.627 28.997 0.630 RESID 85 (Q): H 7.879 7.879 7.766 0.113 RESID 86 (L): N 114.634 114.634 118.244 -3.610 RESID 86 (L): HA 4.436 4.436 4.470 -0.034 RESID 86 (L): C 177.855 177.855 176.896 0.959 RESID 86 (L): CA 54.567 54.567 53.374 1.193 RESID 86 (L): CB 42.206 42.206 41.655 0.551 RESID 86 (L): H 8.193 8.193 7.378 0.815 RESID 87 (G): N 107.332 107.332 109.295 -1.963 RESID 87 (G): C 173.746 173.746 173.655 0.091 RESID 87 (G): CA 49.321 49.321 47.840 1.481 RESID 87 (G): H 7.674 7.674 7.704 -0.030 RESID 88 (P): HA 4.450 4.450 4.265 0.185 RESID 88 (P): C 177.801 177.801 178.677 -0.876 RESID 88 (P): CA 64.842 64.842 65.318 -0.476 RESID 88 (P): CB 32.188 32.188 30.999 1.189 RESID 89 (L): N 114.355 114.355 117.525 -3.170 RESID 89 (L): HA 4.392 4.392 4.002 0.390 RESID 89 (L): C 178.461 178.461 179.126 -0.665 RESID 89 (L): CA 55.564 55.564 57.571 -2.007 RESID 89 (L): CB 42.794 42.794 40.961 1.833 RESID 89 (L): H 7.515 7.515 7.962 -0.447 RESID 90 (M): N 114.141 114.141 117.635 -3.494 RESID 90 (M): HA 4.957 4.957 4.636 0.321 RESID 90 (M): C 177.381 177.381 178.416 -1.035 RESID 90 (M): CA 55.778 55.778 57.349 -1.571 RESID 90 (M): CB 31.794 31.794 31.071 0.723 RESID 90 (M): H 7.795 7.795 8.259 -0.464 RESID 91 (C): N 116.330 116.330 118.009 -1.679 RESID 91 (C): HA 4.422 4.422 4.303 0.119 RESID 91 (C): C 175.932 175.932 177.534 -1.602 RESID 91 (C): CA 60.075 60.075 60.596 -0.521 RESID 91 (C): CB 27.156 27.156 26.480 0.676 RESID 91 (C): H 8.027 8.027 7.777 0.250 RESID 92 (Q): N 118.006 118.006 119.299 -1.293 RESID 92 (Q): HA 4.364 4.364 4.053 0.311 RESID 92 (Q): C 175.932 175.932 176.578 -0.646 RESID 92 (Q): CA 56.673 56.673 57.649 -0.976 RESID 92 (Q): CB 28.813 28.813 28.423 0.390 RESID 92 (Q): H 7.385 7.385 7.500 -0.115 RESID 93 (F): N 116.985 116.985 117.868 -0.883 RESID 93 (F): HA 4.837 4.837 4.677 0.160 RESID 93 (F): C 175.465 175.465 176.308 -0.843 RESID 93 (F): CA 58.373 58.373 57.402 0.971 RESID 93 (F): CB 40.326 40.326 39.031 1.295 RESID 93 (F): H 7.549 7.549 7.383 0.166 RESID 94 (G): N 110.198 110.198 108.632 1.566 RESID 94 (G): C 174.728 174.728 174.395 0.333 RESID 94 (G): CA 46.713 46.713 45.516 1.197 RESID 94 (G): H 8.394 8.394 7.582 0.812 RESID 95 (L): N 118.734 118.734 122.342 -3.608 RESID 95 (L): HA 4.481 4.481 4.753 -0.272 RESID 95 (L): C 173.992 173.992 175.728 -1.736 RESID 95 (L): CA 53.115 53.115 52.154 0.961 RESID 95 (L): CB 40.183 40.183 41.680 -1.497 RESID 95 (L): H 8.007 8.007 7.602 0.405 RESID 96 (P): HA 4.501 4.501 4.325 0.176 RESID 96 (P): C 177.779 177.779 177.729 0.050 RESID 96 (P): CA 62.721 62.721 62.942 -0.221 RESID 96 (P): CB 32.309 32.309 31.979 0.330 RESID 97 (A): N 128.262 128.262 127.150 1.112 RESID 97 (A): HA 4.014 4.014 3.947 0.067 RESID 97 (A): C 180.402 180.402 179.335 1.067 RESID 97 (A): CA 55.863 55.863 54.951 0.912 RESID 97 (A): CB 18.112 18.112 18.917 -0.805 RESID 97 (A): H 9.103 9.103 8.823 0.280 RESID 98 (E): N 116.009 116.009 119.025 -3.016 RESID 98 (E): HA 4.074 4.074 4.043 0.031 RESID 98 (E): C 179.861 179.861 178.342 1.519 RESID 98 (E): CA 59.867 59.867 59.052 0.815 RESID 98 (E): CB 29.281 29.281 29.237 0.044 RESID 98 (E): H 9.711 9.711 8.541 1.170 RESID 99 (A): N 121.813 121.813 123.185 -1.372 RESID 99 (A): HA 4.001 4.001 4.134 -0.133 RESID 99 (A): C 178.535 178.535 179.452 -0.917 RESID 99 (A): CA 54.696 54.696 54.938 -0.242 RESID 99 (A): CB 18.322 18.322 18.290 0.032 RESID 99 (A): H 7.652 7.652 7.198 0.454 RESID 100 (V): N 120.280 120.280 119.726 0.554 RESID 100 (V): HA 3.396 3.396 3.885 -0.489 RESID 100 (V): C 178.363 178.363 177.655 0.708 RESID 100 (V): CA 67.552 67.552 65.637 1.915 RESID 100 (V): CB 31.645 31.645 31.334 0.311 RESID 100 (V): H 7.575 7.575 8.394 -0.819 RESID 101 (E): N 119.439 119.439 120.443 -1.004 RESID 101 (E): HA 4.195 4.195 4.035 0.160 RESID 101 (E): C 178.953 178.953 178.605 0.348 RESID 101 (E): CA 59.366 59.366 59.481 -0.115 RESID 101 (E): CB 29.160 29.160 29.168 -0.008 RESID 101 (E): H 8.321 8.321 8.380 -0.059 RESID 102 (A): N 120.423 120.423 121.588 -1.165 RESID 102 (A): HA 4.245 4.245 4.112 0.133 RESID 102 (A): C 180.156 180.156 179.758 0.398 RESID 102 (A): CA 55.210 55.210 55.132 0.078 RESID 102 (A): CB 18.152 18.152 18.134 0.018 RESID 102 (A): H 7.558 7.558 7.889 -0.331 RESID 103 (A): N 119.493 119.493 120.229 -0.736 RESID 103 (A): HA 3.903 3.903 3.878 0.025 RESID 103 (A): C 180.328 180.328 179.145 1.183 RESID 103 (A): CA 54.802 54.802 55.026 -0.224 RESID 103 (A): CB 18.123 18.123 18.413 -0.290 RESID 103 (A): H 8.425 8.425 8.405 0.020 RESID 104 (N): N 119.350 119.350 115.809 3.541 RESID 104 (N): HA 4.583 4.583 4.568 0.015 RESID 104 (N): C 176.792 176.792 177.421 -0.629 RESID 104 (N): CA 56.005 56.005 55.602 0.404 RESID 104 (N): CB 38.334 38.334 38.938 -0.604 RESID 104 (N): H 8.401 8.401 7.871 0.530 RESID 105 (K): N 117.002 117.002 117.761 -0.759 RESID 105 (K): HA 4.360 4.360 4.196 0.164 RESID 105 (K): C 176.718 176.718 177.787 -1.069 RESID 105 (K): CA 56.252 56.252 56.492 -0.240 RESID 105 (K): CB 33.310 33.310 32.666 0.644 RESID 105 (K): H 7.657 7.657 8.217 -0.560 RESID 106 (G): N 108.960 108.960 108.084 0.876 RESID 106 (G): C 173.034 173.034 173.445 -0.411 RESID 106 (G): CA 46.114 46.114 45.091 1.023 RESID 106 (G): H 7.737 7.737 8.007 -0.270 RESID 107 (D): N 118.849 118.849 120.270 -1.421 RESID 107 (D): HA 4.749 4.749 4.974 -0.225 RESID 107 (D): C 175.318 175.318 176.513 -1.195 RESID 107 (D): CA 52.259 52.259 52.844 -0.585 RESID 107 (D): CB 42.032 42.032 41.685 0.346 RESID 107 (D): H 7.790 7.790 8.240 -0.450 RESID 108 (V): N 125.282 125.282 120.727 4.555 RESID 108 (V): HA 3.483 3.483 4.044 -0.561 RESID 108 (V): C 177.209 177.209 177.048 0.161 RESID 108 (V): CA 66.569 66.569 65.186 1.383 RESID 108 (V): CB 32.054 32.054 32.244 -0.190 RESID 108 (V): H 8.404 8.404 8.515 -0.111 RESID 109 (E): N 120.548 120.548 121.399 -0.851 RESID 109 (E): HA 4.000 4.000 4.186 -0.186 RESID 109 (E): C 179.149 179.149 178.628 0.521 RESID 109 (E): CA 60.077 60.077 58.836 1.241 RESID 109 (E): CB 29.180 29.180 29.073 0.107 RESID 109 (E): H 8.308 8.308 8.001 0.307 RESID 110 (A): N 121.703 121.703 122.274 -0.571 RESID 110 (A): HA 4.088 4.088 4.105 -0.017 RESID 110 (A): C 180.402 180.402 179.462 0.940 RESID 110 (A): CA 54.343 54.343 54.982 -0.639 RESID 110 (A): CB 18.192 18.192 18.127 0.065 RESID 110 (A): H 8.186 8.186 9.382 -1.196 RESID 111 (F): N 122.282 122.282 120.193 2.089 RESID 111 (F): HA 3.808 3.808 4.105 -0.297 RESID 111 (F): C 175.613 175.613 176.768 -1.155 RESID 111 (F): CA 62.696 62.696 61.597 1.099 RESID 111 (F): CB 39.629 39.629 39.233 0.396 RESID 111 (F): H 8.368 8.368 7.750 0.618 RESID 112 (A): N 120.772 120.772 121.969 -1.197 RESID 112 (A): HA 3.758 3.758 3.912 -0.154 RESID 112 (A): C 179.297 179.297 179.327 -0.030 RESID 112 (A): CA 55.634 55.634 55.525 0.109 RESID 112 (A): CB 18.156 18.156 18.261 -0.104 RESID 112 (A): H 8.527 8.527 8.121 0.406 RESID 113 (K): N 116.702 116.702 118.967 -2.265 RESID 113 (K): HA 3.955 3.955 3.971 -0.016 RESID 113 (K): C 178.830 178.830 178.914 -0.084 RESID 113 (K): CA 59.289 59.289 59.367 -0.078 RESID 113 (K): CB 32.260 32.260 32.548 -0.289 RESID 113 (K): H 8.104 8.104 8.321 -0.217 RESID 114 (A): N 120.004 120.004 121.146 -1.142 RESID 114 (A): HA 4.100 4.100 4.067 0.033 RESID 114 (A): C 179.714 179.714 179.383 0.331 RESID 114 (A): CA 54.038 54.038 54.705 -0.667 RESID 114 (A): CB 18.533 18.533 18.450 0.083 RESID 114 (A): H 7.846 7.846 8.219 -0.373 RESID 115 (M): N 114.796 114.796 119.197 -4.401 RESID 115 (M): HA 4.413 4.413 3.916 0.497 RESID 115 (M): C 178.093 178.093 177.614 0.479 RESID 115 (M): CA 54.660 54.660 57.866 -3.206 RESID 115 (M): CB 29.704 29.704 32.248 -2.544 RESID 115 (M): H 7.505 7.505 8.234 -0.729 RESID 116 (Q): N 120.694 120.694 116.599 4.095 RESID 116 (Q): HA 4.112 4.112 4.113 -0.001 RESID 116 (Q): C 176.939 176.939 178.350 -1.411 RESID 116 (Q): CA 57.802 57.802 57.660 0.141 RESID 116 (Q): CB 29.204 29.204 27.520 1.684 RESID 116 (Q): H 7.888 7.888 7.915 -0.027 RESID 117 (N): N 117.693 117.693 117.834 -0.141 RESID 117 (N): HA 4.647 4.647 4.635 0.012 RESID 117 (N): C 175.367 175.367 175.879 -0.512 RESID 117 (N): CA 53.878 53.878 55.769 -1.891 RESID 117 (N): CB 38.624 38.624 39.106 -0.482 RESID 117 (N): H 8.235 8.235 7.702 0.533 RESID 118 (N): N 118.439 118.439 116.965 1.474 RESID 118 (N): HA 4.716 4.716 4.739 -0.023 RESID 118 (N): C 174.385 174.385 175.835 -1.450 RESID 118 (N): CA 53.760 53.760 54.498 -0.738 RESID 118 (N): CB 39.669 39.669 40.302 -0.633 RESID 118 (N): H 7.934 7.934 8.139 -0.205 RESID 119 (A): N 123.366 123.366 123.319 0.047 RESID 119 (A): HA 4.324 4.324 4.353 -0.029 RESID 119 (A): C 177.234 177.234 177.306 -0.072 RESID 119 (A): CA 52.573 52.573 51.816 0.757 RESID 119 (A): CB 19.199 19.199 19.214 -0.015 RESID 119 (A): H 7.889 7.889 7.981 -0.092 RESID 120 (K): N 121.786 121.786 121.255 0.531 RESID 120 (K): HA 4.600 4.600 4.253 0.347 RESID 120 (K): C 174.483 174.483 175.260 -0.777 RESID 120 (K): CA 54.155 54.155 54.740 -0.585 RESID 120 (K): CB 32.545 32.545 32.747 -0.202 RESID 120 (K): H 8.212 8.212 7.856 0.356 RESID 121 (P): HA 4.423 4.423 4.666 -0.243 RESID 121 (P): C 176.976 176.976 176.130 0.846 RESID 121 (P): CA 63.133 63.133 62.755 0.377 RESID 121 (P): CB 32.061 32.061 30.142 1.919 RESID 122 (E): N 121.477 121.477 123.737 -2.260 RESID 122 (E): HA 4.250 4.250 4.345 -0.095 RESID 122 (E): C 176.423 176.423 175.771 0.652 RESID 122 (E): CA 56.702 56.702 55.590 1.112 RESID 122 (E): CB 30.255 30.255 29.492 0.763 RESID 122 (E): H 8.624 8.624 8.052 0.572 RESID 123 (Q): N 122.463 122.463 116.410 6.053 RESID 123 (Q): HA 4.360 4.360 3.948 0.412 RESID 123 (Q): C 175.637 175.637 174.836 0.801 RESID 123 (Q): CA 55.728 55.728 56.313 -0.585 RESID 123 (Q): CB 29.638 29.638 26.317 3.321 RESID 123 (Q): H 8.476 8.476 8.206 0.270 RESID 124 (K): N 123.793 123.793 122.133 1.660 RESID 124 (K): HA 4.355 4.355 4.367 -0.012 RESID 124 (K): C 176.497 176.497 175.527 0.970 RESID 124 (K): CA 56.221 56.221 56.332 -0.111 RESID 124 (K): CB 33.133 33.133 32.427 0.706 RESID 124 (K): H 8.484 8.484 8.354 0.130 RESID 125 (E): N 122.779 122.779 126.099 -3.320 RESID 125 (E): HA 4.270 4.270 4.534 -0.264 RESID 125 (E): C 176.963 176.963 176.347 0.616 RESID 125 (E): CA 56.769 56.769 56.809 -0.040 RESID 125 (E): CB 30.225 30.225 30.558 -0.333 RESID 125 (E): H 8.588 8.588 8.341 0.247 RESID 126 (G): N 110.231 110.231 114.036 -3.805 RESID 126 (G): C 173.844 173.844 173.487 0.357 RESID 126 (G): CA 45.272 45.272 44.629 0.643 RESID 126 (G): H 8.502 8.502 8.609 -0.107 RESID 127 (D): N 120.753 120.753 120.065 0.688 RESID 127 (D): HA 4.692 4.692 4.756 -0.064 RESID 127 (D): C 176.718 176.718 175.552 1.166 RESID 127 (D): CA 54.349 54.349 53.999 0.350 RESID 127 (D): CB 41.333 41.333 40.255 1.077 RESID 127 (D): H 8.285 8.285 8.340 -0.055 RESID 128 (T): N 114.639 114.639 117.852 -3.213 RESID 128 (T): HA 4.312 4.312 4.494 -0.182 RESID 128 (T): C 174.704 174.704 173.981 0.723 RESID 128 (T): CA 62.087 62.087 61.826 0.261 RESID 128 (T): CB 69.695 69.695 71.549 -1.854 RESID 128 (T): H 8.192 8.192 7.983 0.209 RESID 129 (K): N 123.646 123.646 126.918 -3.272 RESID 129 (K): HA 4.358 4.358 4.375 -0.017 RESID 129 (K): C 176.251 176.251 175.854 0.397 RESID 129 (K): CA 56.548 56.548 56.239 0.309 RESID 129 (K): CB 32.900 32.900 31.617 1.283 RESID 129 (K): H 8.363 8.363 8.661 -0.298 RESID 130 (D): N 121.474 121.474 119.189 2.285 RESID 130 (D): HA 4.572 4.572 4.655 -0.083 RESID 130 (D): C 175.910 175.910 176.093 -0.183 RESID 130 (D): CA 54.343 54.343 54.293 0.050 RESID 130 (D): CB 41.276 41.276 41.669 -0.393 RESID 130 (D): H 8.368 8.368 8.281 0.087 RESID 131 (K): N 121.960 121.960 120.633 1.327 RESID 131 (K): HA 4.309 4.309 4.443 -0.134 RESID 131 (K): C 176.423 176.423 174.581 1.842 RESID 131 (K): CA 56.267 56.267 56.256 0.011 RESID 131 (K): CB 33.002 33.002 34.425 -1.423 RESID 131 (K): H 8.180 8.180 7.552 0.628 RESID 132 (K): N 123.479 123.479 120.011 3.468 RESID 132 (K): HA 4.347 4.347 4.090 0.257 RESID 132 (K): C 176.399 176.399 174.509 1.890 RESID 132 (K): CA 56.221 56.221 56.704 -0.483 RESID 132 (K): CB 32.979 32.979 32.405 0.574 RESID 132 (K): H 8.473 8.473 8.452 0.021 RESID 133 (D): N 121.882 121.882 124.173 -2.291 RESID 133 (D): HA 4.597 4.597 4.711 -0.114 RESID 133 (D): C 176.234 176.234 175.801 0.433 RESID 133 (D): CA 54.766 54.766 54.214 0.552 RESID 133 (D): CB 41.095 41.095 40.391 0.704 RESID 133 (D): H 8.434 8.434 8.790 -0.356 RESID 134 (E): N 120.653 120.653 121.563 -0.910 RESID 134 (E): HA 4.304 4.304 4.214 0.090 RESID 134 (E): C 176.448 176.448 176.144 0.304 RESID 134 (E): CA 56.717 56.717 57.272 -0.555 RESID 134 (E): CB 30.281 30.281 30.283 -0.002 RESID 134 (E): H 8.371 8.371 8.364 0.007 RESID 135 (E): N 121.474 121.474 119.653 1.821 RESID 135 (E): HA 4.309 4.309 4.463 -0.154 RESID 135 (E): C 176.521 176.521 175.495 1.026 RESID 135 (E): CA 56.648 56.648 55.670 0.978 RESID 135 (E): CB 30.298 30.298 30.281 0.017 RESID 135 (E): H 8.381 8.381 8.193 0.188 RESID 136 (E): N 122.057 122.057 122.328 -0.271 RESID 136 (E): HA 4.269 4.269 4.551 -0.282 RESID 136 (E): C 176.079 176.079 175.458 0.621 RESID 136 (E): CA 56.562 56.562 55.045 1.516 RESID 136 (E): CB 30.563 30.563 30.704 -0.141 RESID 136 (E): H 8.386 8.386 8.310 0.076 RESID 137 (D): N 121.857 121.857 119.858 1.999 RESID 137 (D): HA 4.609 4.609 4.694 -0.085 RESID 137 (D): C 176.251 176.251 175.883 0.368 RESID 137 (D): CA 54.317 54.317 53.651 0.666 RESID 137 (D): CB 41.101 41.101 41.953 -0.852 RESID 137 (D): H 8.446 8.446 8.465 -0.019 RESID 138 (M): N 121.949 121.949 119.873 2.076 RESID 138 (M): HA 4.529 4.529 4.521 0.008 RESID 138 (M): C 176.262 176.262 175.370 0.892 RESID 138 (M): CA 55.436 55.436 55.432 0.004 RESID 138 (M): CB 32.717 32.717 34.137 -1.420 RESID 138 (M): H 8.369 8.369 8.244 0.125 RESID 139 (S): N 117.507 117.507 116.183 1.324 RESID 139 (S): HA 4.410 4.410 4.581 -0.171 RESID 139 (S): C 174.483 174.483 175.963 -1.480 RESID 139 (S): CA 58.694 58.694 58.504 0.190 RESID 139 (S): CB 63.743 63.743 62.766 0.977 RESID 139 (S): H 8.448 8.448 8.888 -0.440 RESID 140 (L): N 124.863 124.863 125.347 -0.484 RESID 140 (L): HA 4.417 4.417 3.897 0.520 RESID 140 (L): C 176.300 176.300 176.825 -0.525 RESID 140 (L): CA 55.087 55.087 56.832 -1.745 RESID 140 (L): CB 42.337 42.337 40.627 1.710 RESID 140 (L): H 8.322 8.322 8.753 -0.431 N HA C CA CB H RESID 3 (A): 1.355 -0.089 1.195 -0.239 1.404 -0.051 RESID 4 (I): -0.347 -0.240 0.996 0.528 -0.937 -1.191 RESID 5 (L): -3.635 -0.114 1.400 1.306 0.291 -0.549 RESID 6 (A): -5.271 0.004 0.641 0.572 0.306 0.199 RESID 7 (T): -8.884 -0.075 0.112 -0.290 2.468 -0.509 RESID 8 (M): -1.191 -0.224 0.293 0.615 -0.195 0.583 RESID 9 (N): -1.236 -0.016 -0.313 0.218 1.666 0.153 RESID 10 (V): -1.494 0.267 -1.848 -4.608 2.374 -0.081 RESID 11 (P): ----- -0.325 1.106 1.229 -1.108 ----- RESID 12 (A): 4.639 -0.063 2.104 -0.033 -1.478 0.275 RESID 13 (G): -0.730 ----- -0.194 -1.018 ----- -0.270 RESID 14 (P): ----- 0.056 1.857 0.658 -0.361 ----- RESID 15 (A): -0.633 -0.325 1.592 1.401 -1.363 -0.116 RESID 16 (G): -1.947 ----- 1.143 1.753 ----- 0.136 RESID 17 (G): 2.167 ----- -0.642 1.022 ----- -0.044 RESID 18 (Q): -2.465 0.119 -1.042 -1.408 0.930 -0.405 RESID 19 (Q): 2.291 -0.102 -0.358 -1.121 0.201 0.116 RESID 20 (V): -0.069 -0.126 0.304 0.838 2.040 0.513 RESID 21 (D): -1.749 0.100 0.052 -0.267 -1.398 0.091 RESID 22 (L): 0.864 -0.031 0.234 -0.269 1.211 0.400 RESID 23 (A): 1.127 -0.242 -0.740 -0.045 -0.486 0.319 RESID 24 (S): -0.977 -0.190 -0.540 -0.219 -0.080 -0.117 RESID 25 (V): -3.661 0.137 0.107 -0.273 0.833 0.062 RESID 26 (L): -0.176 -0.129 -1.626 -1.043 -3.214 0.106 RESID 27 (T): -4.804 -0.203 -0.331 0.488 -0.358 -1.729 RESID 28 (P): ----- -0.188 -0.824 0.491 0.336 ----- RESID 29 (E): -2.654 -0.255 0.819 0.970 0.500 -0.526 RESID 30 (I): 0.577 -0.082 0.226 -0.165 0.304 -0.191 RESID 31 (M): -6.193 0.374 0.635 -1.838 -0.957 0.919 RESID 32 (A): 0.866 0.035 -1.211 0.416 -0.051 -0.384 RESID 33 (P): ----- 0.052 0.802 0.135 -0.034 ----- RESID 34 (I): -1.530 0.049 -1.092 -0.133 0.877 -0.654 RESID 35 (L): -5.739 -0.289 -1.237 -0.724 0.796 -0.344 RESID 36 (A): -3.107 -0.255 -0.567 -0.588 -0.115 -0.334 RESID 37 (N): 0.988 -0.191 -0.165 2.436 1.121 -0.491 RESID 38 (A): 0.359 -0.200 1.204 0.896 0.224 0.209 RESID 39 (D): 0.149 -0.299 0.669 0.370 -0.979 -0.212 RESID 40 (V): 5.787 -0.475 0.772 1.453 0.562 1.011 RESID 41 (Q): -3.215 -0.296 0.043 1.732 -1.433 0.838 RESID 42 (E): -1.157 -0.010 0.199 0.540 0.192 -0.121 RESID 43 (R): -1.301 -0.005 -1.026 -0.834 -0.188 -0.050 RESID 44 (L): -1.246 0.069 -1.551 -0.014 -0.315 0.022 RESID 45 (L): -2.286 0.033 -0.885 -0.789 1.171 -0.674 RESID 46 (P): ----- 0.068 -0.254 0.297 -0.274 ----- RESID 47 (Y): 1.316 -0.239 -0.325 0.433 -0.706 0.292 RESID 48 (L): -0.433 0.179 0.008 0.569 1.603 0.367 RESID 49 (P): ----- -0.139 0.228 0.468 -0.351 ----- RESID 50 (S): -1.749 -0.043 0.300 -0.762 0.508 -0.106 RESID 51 (G): -1.254 ----- -0.330 0.500 ----- -0.113 RESID 52 (E): -2.333 -0.041 -0.403 -0.781 0.452 -0.062 RESID 53 (S): -1.624 -0.042 -0.568 0.071 -0.465 0.163 RESID 54 (L): -0.571 -0.047 0.169 -0.211 0.077 0.306 RESID 55 (P): ----- -0.004 -0.852 0.476 -0.338 ----- RESID 56 (Q): -2.273 0.061 -0.235 0.102 0.906 0.084 RESID 57 (T): -3.453 0.083 -0.693 0.087 0.622 -1.104 RESID 58 (A): -2.146 0.033 -0.103 -0.420 -0.209 0.052 RESID 59 (D): -0.569 0.004 -0.082 -0.549 0.341 -0.313 RESID 60 (E): -0.720 0.026 0.470 0.142 1.441 0.040 RESID 61 (I): -1.739 -0.154 -2.377 -0.806 -0.483 -0.083 RESID 62 (Q): -1.915 -0.066 -1.736 0.000 1.534 -0.196 RESID 63 (N): -2.841 0.311 -0.686 -1.258 1.391 0.237 RESID 64 (T): -0.062 0.206 -0.648 -1.213 0.275 -0.004 RESID 65 (L): -3.240 -0.229 1.428 1.920 1.760 -0.820 RESID 68 (P): ----- 0.060 1.335 -0.523 -0.420 ----- RESID 69 (Q): 1.478 0.116 0.883 -0.179 1.572 -1.270 RESID 70 (F): 2.068 0.009 -0.456 0.789 0.142 0.811 RESID 71 (Q): 0.031 -0.023 0.732 0.311 -0.676 0.080 RESID 72 (Q): 0.018 0.088 0.521 0.335 -0.042 0.364 RESID 73 (A): 1.423 0.009 -0.098 0.537 -1.741 -0.372 RESID 74 (L): -0.553 -0.202 1.593 1.036 0.034 0.146 RESID 75 (G): 2.108 ----- 1.230 -0.168 ----- 0.373 RESID 76 (M): 2.705 -0.309 -0.158 0.920 1.433 0.051 RESID 77 (F): -4.093 -0.279 -0.886 -0.443 -0.263 0.550 RESID 78 (S): -0.712 -0.296 -0.765 0.225 0.304 0.207 RESID 79 (A): -1.002 0.076 1.468 0.429 -0.490 0.014 RESID 80 (A): 0.368 0.208 2.001 0.238 -0.243 0.176 RESID 81 (L): 2.643 -0.084 1.894 -0.170 -0.242 1.082 RESID 82 (A): 1.698 0.227 -1.651 -0.409 -0.171 -0.003 RESID 83 (S): -2.286 0.158 0.371 0.597 1.123 -0.045 RESID 84 (G): -0.117 ----- 0.409 0.099 ----- -0.210 RESID 85 (Q): -3.717 0.160 0.534 -1.064 0.630 0.113 RESID 86 (L): -3.610 -0.034 0.959 1.193 0.551 0.815 RESID 87 (G): -1.963 ----- 0.091 1.481 ----- -0.030 RESID 88 (P): ----- 0.185 -0.876 -0.476 1.189 ----- RESID 89 (L): -3.170 0.390 -0.665 -2.007 1.833 -0.447 RESID 90 (M): -3.494 0.321 -1.035 -1.571 0.723 -0.464 RESID 91 (C): -1.679 0.119 -1.602 -0.521 0.676 0.250 RESID 92 (Q): -1.293 0.311 -0.646 -0.976 0.390 -0.115 RESID 93 (F): -0.883 0.160 -0.843 0.971 1.295 0.166 RESID 94 (G): 1.566 ----- 0.333 1.197 ----- 0.812 RESID 95 (L): -3.608 -0.272 -1.736 0.961 -1.497 0.405 RESID 96 (P): ----- 0.176 0.050 -0.221 0.330 ----- RESID 97 (A): 1.112 0.067 1.067 0.912 -0.805 0.280 RESID 98 (E): -3.016 0.031 1.519 0.815 0.044 1.170 RESID 99 (A): -1.372 -0.133 -0.917 -0.242 0.032 0.454 RESID 100 (V): 0.554 -0.489 0.708 1.915 0.311 -0.819 RESID 101 (E): -1.004 0.160 0.348 -0.115 -0.008 -0.059 RESID 102 (A): -1.165 0.133 0.398 0.078 0.018 -0.331 RESID 103 (A): -0.736 0.025 1.183 -0.224 -0.290 0.020 RESID 104 (N): 3.541 0.015 -0.629 0.404 -0.604 0.530 RESID 105 (K): -0.759 0.164 -1.069 -0.240 0.644 -0.560 RESID 106 (G): 0.876 ----- -0.411 1.023 ----- -0.270 RESID 107 (D): -1.421 -0.225 -1.195 -0.585 0.346 -0.450 RESID 108 (V): 4.555 -0.561 0.161 1.383 -0.190 -0.111 RESID 109 (E): -0.851 -0.186 0.521 1.241 0.107 0.307 RESID 110 (A): -0.571 -0.017 0.940 -0.639 0.065 -1.196 RESID 111 (F): 2.089 -0.297 -1.155 1.099 0.396 0.618 RESID 112 (A): -1.197 -0.154 -0.030 0.109 -0.104 0.406 RESID 113 (K): -2.265 -0.016 -0.084 -0.078 -0.289 -0.217 RESID 114 (A): -1.142 0.033 0.331 -0.667 0.083 -0.373 RESID 115 (M): -4.401 0.497 0.479 -3.206 -2.544 -0.729 RESID 116 (Q): 4.095 -0.001 -1.411 0.141 1.684 -0.027 RESID 117 (N): -0.141 0.012 -0.512 -1.891 -0.482 0.533 RESID 118 (N): 1.474 -0.023 -1.450 -0.738 -0.633 -0.205 RESID 119 (A): 0.047 -0.029 -0.072 0.757 -0.015 -0.092 RESID 120 (K): 0.531 0.347 -0.777 -0.585 -0.202 0.356 RESID 121 (P): ----- -0.243 0.846 0.377 1.919 ----- RESID 122 (E): -2.260 -0.095 0.652 1.112 0.763 0.572 RESID 123 (Q): 6.053 0.412 0.801 -0.585 3.321 0.270 RESID 124 (K): 1.660 -0.012 0.970 -0.111 0.706 0.130 RESID 125 (E): -3.320 -0.264 0.616 -0.040 -0.333 0.247 RESID 126 (G): -3.805 ----- 0.357 0.643 ----- -0.107 RESID 127 (D): 0.688 -0.064 1.166 0.350 1.077 -0.055 RESID 128 (T): -3.213 -0.182 0.723 0.261 -1.854 0.209 RESID 129 (K): -3.272 -0.017 0.397 0.309 1.283 -0.298 RESID 130 (D): 2.285 -0.083 -0.183 0.050 -0.393 0.087 RESID 131 (K): 1.327 -0.134 1.842 0.011 -1.423 0.628 RESID 132 (K): 3.468 0.257 1.890 -0.483 0.574 0.021 RESID 133 (D): -2.291 -0.114 0.433 0.552 0.704 -0.356 RESID 134 (E): -0.910 0.090 0.304 -0.555 -0.002 0.007 RESID 135 (E): 1.821 -0.154 1.026 0.978 0.017 0.188 RESID 136 (E): -0.271 -0.282 0.621 1.516 -0.141 0.076 RESID 137 (D): 1.999 -0.085 0.368 0.666 -0.852 -0.019 RESID 138 (M): 2.076 0.008 0.892 0.004 -1.420 0.125 RESID 139 (S): 1.324 -0.171 -1.480 0.190 0.977 -0.440 RESID 140 (L): -0.484 0.520 -0.525 -1.745 1.710 -0.431 DATA CS_STAT_INFO N RMS: 2.502 ppm Count: 125 Average Difference: 0.692 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 147 Average Difference: 0.009 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.947 ppm Count: 137 Average Difference: -0.069 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 137 Average Difference: -0.072 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.022 ppm Count: 127 Average Difference: -0.177 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 125 Average Difference: 0.006 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.405 0.356 RESID 2 (N): C 174.709 174.709 177.179 -2.470 RESID 2 (N): CA 53.175 53.175 55.188 -2.013 RESID 2 (N): CB 38.867 38.867 37.669 1.198 RESID 3 (A): N 124.754 124.754 122.390 2.364 RESID 3 (A): HA 4.324 4.324 3.873 0.451 RESID 3 (A): C 177.470 177.470 178.197 -0.727 RESID 3 (A): CA 52.663 52.663 54.194 -1.531 RESID 3 (A): CB 19.151 19.151 17.524 1.627 RESID 3 (A): H 8.386 8.386 8.262 0.124 RESID 4 (I): N 120.292 120.292 116.100 4.192 RESID 4 (I): HA 4.113 4.113 3.921 0.192 RESID 4 (I): C 176.178 176.178 176.181 -0.003 RESID 4 (I): CA 61.180 61.180 63.144 -1.964 RESID 4 (I): CB 38.334 38.334 37.954 0.380 RESID 4 (I): H 8.148 8.148 8.004 0.144 RESID 5 (L): N 126.295 126.295 121.900 4.395 RESID 5 (L): HA 4.383 4.383 4.574 -0.191 RESID 5 (L): C 176.963 176.963 175.227 1.736 RESID 5 (L): CA 55.147 55.147 54.643 0.504 RESID 5 (L): CB 42.287 42.287 42.865 -0.578 RESID 5 (L): H 8.244 8.244 7.607 0.637 RESID 6 (A): N 124.823 124.823 128.068 -3.245 RESID 6 (A): HA 4.375 4.375 4.753 -0.378 RESID 6 (A): C 177.810 177.810 176.944 0.866 RESID 6 (A): CA 52.604 52.604 52.461 0.143 RESID 6 (A): CB 19.279 19.279 19.392 -0.113 RESID 6 (A): H 8.292 8.292 8.135 0.157 RESID 7 (T): N 112.380 112.380 115.163 -2.783 RESID 7 (T): HA 4.326 4.326 4.292 0.034 RESID 7 (T): C 174.508 174.508 175.762 -1.254 RESID 7 (T): CA 61.742 61.742 63.475 -1.733 RESID 7 (T): CB 69.804 69.804 69.192 0.612 RESID 7 (T): H 8.009 8.009 7.997 0.012 RESID 8 (M): N 122.058 122.058 121.758 0.300 RESID 8 (M): HA 4.529 4.529 4.673 -0.144 RESID 8 (M): C 175.564 175.564 174.696 0.868 RESID 8 (M): CA 55.501 55.501 55.592 -0.091 RESID 8 (M): CB 33.045 33.045 30.986 2.058 RESID 8 (M): H 8.274 8.274 8.226 0.048 RESID 9 (N): N 120.173 120.173 119.487 0.686 RESID 9 (N): HA 4.723 4.723 4.794 -0.071 RESID 9 (N): C 174.505 174.505 173.503 1.002 RESID 9 (N): CA 53.376 53.376 52.433 0.943 RESID 9 (N): CB 38.973 38.973 39.492 -0.519 RESID 9 (N): H 8.463 8.463 8.013 0.450 RESID 10 (V): N 121.649 121.649 114.489 7.160 RESID 10 (V): HA 4.427 4.427 4.568 -0.141 RESID 10 (V): C 174.237 174.237 175.391 -1.154 RESID 10 (V): CA 59.809 59.809 59.699 0.110 RESID 10 (V): CB 32.642 32.642 31.817 0.825 RESID 10 (V): H 8.124 8.124 8.209 -0.085 RESID 11 (P): HA 4.411 4.411 4.149 0.262 RESID 11 (P): C 176.429 176.429 176.687 -0.258 RESID 11 (P): CA 63.129 63.129 64.286 -1.157 RESID 11 (P): CB 32.099 32.099 31.539 0.560 RESID 12 (A): N 124.526 124.526 121.549 2.977 RESID 12 (A): HA 4.364 4.364 4.092 0.272 RESID 12 (A): C 177.884 177.884 176.392 1.492 RESID 12 (A): CA 52.258 52.258 52.004 0.254 RESID 12 (A): CB 19.434 19.434 18.601 0.833 RESID 12 (A): H 8.416 8.416 7.778 0.638 RESID 13 (G): N 108.168 108.168 106.619 1.549 RESID 13 (G): C 171.855 171.855 172.933 -1.078 RESID 13 (G): CA 44.542 44.542 44.321 0.221 RESID 13 (G): H 8.207 8.207 8.123 0.084 RESID 14 (P): HA 4.424 4.424 4.262 0.162 RESID 14 (P): C 177.176 177.176 176.795 0.381 RESID 14 (P): CA 63.197 63.197 64.001 -0.804 RESID 14 (P): CB 32.086 32.086 32.261 -0.175 RESID 15 (A): N 124.413 124.413 122.299 2.114 RESID 15 (A): HA 4.350 4.350 4.612 -0.262 RESID 15 (A): C 178.388 178.388 177.412 0.976 RESID 15 (A): CA 52.684 52.684 51.168 1.516 RESID 15 (A): CB 19.033 19.033 19.031 0.002 RESID 15 (A): H 8.519 8.519 7.905 0.614 RESID 16 (G): N 108.200 108.200 111.366 -3.166 RESID 16 (G): C 174.753 174.753 174.039 0.714 RESID 16 (G): CA 45.374 45.374 45.212 0.162 RESID 16 (G): H 8.379 8.379 8.836 -0.457 RESID 17 (G): N 108.480 108.480 109.936 -1.456 RESID 17 (G): C 174.065 174.065 173.164 0.901 RESID 17 (G): CA 45.173 45.173 45.305 -0.132 RESID 17 (G): H 8.248 8.248 7.713 0.535 RESID 18 (Q): N 119.688 119.688 119.390 0.298 RESID 18 (Q): HA 4.340 4.340 4.715 -0.375 RESID 18 (Q): C 175.834 175.834 175.151 0.683 RESID 18 (Q): CA 55.815 55.815 54.907 0.908 RESID 18 (Q): CB 29.330 29.330 30.649 -1.319 RESID 18 (Q): H 8.312 8.312 8.375 -0.063 RESID 19 (Q): N 122.017 122.017 120.140 1.877 RESID 19 (Q): HA 4.375 4.375 4.585 -0.210 RESID 19 (Q): C 175.785 175.785 174.836 0.949 RESID 19 (Q): CA 55.805 55.805 55.334 0.471 RESID 19 (Q): CB 29.620 29.620 30.398 -0.778 RESID 19 (Q): H 8.523 8.523 8.551 -0.028 RESID 20 (V): N 122.351 122.351 120.092 2.259 RESID 20 (V): HA 4.018 4.018 3.770 0.248 RESID 20 (V): C 175.086 175.086 174.634 0.452 RESID 20 (V): CA 62.307 62.307 62.457 -0.150 RESID 20 (V): CB 33.216 33.216 31.686 1.530 RESID 20 (V): H 8.348 8.348 8.478 -0.130 RESID 21 (D): N 125.283 125.283 122.706 2.577 RESID 21 (D): HA 4.726 4.726 4.563 0.163 RESID 21 (D): C 177.381 177.381 177.372 0.009 RESID 21 (D): CA 53.302 53.302 53.917 -0.616 RESID 21 (D): CB 40.855 40.855 41.969 -1.114 RESID 21 (D): H 8.544 8.544 8.153 0.391 RESID 22 (L): N 126.531 126.531 125.554 0.977 RESID 22 (L): HA 4.066 4.066 4.079 -0.013 RESID 22 (L): C 178.265 178.265 177.990 0.275 RESID 22 (L): CA 57.590 57.590 58.099 -0.509 RESID 22 (L): CB 42.148 42.148 41.308 0.840 RESID 22 (L): H 8.787 8.787 8.513 0.274 RESID 23 (A): N 120.452 120.452 119.210 1.242 RESID 23 (A): HA 4.194 4.194 4.761 -0.567 RESID 23 (A): C 178.142 178.142 179.382 -1.240 RESID 23 (A): CA 54.124 54.124 53.861 0.263 RESID 23 (A): CB 18.156 18.156 18.478 -0.322 RESID 23 (A): H 8.513 8.513 7.895 0.618 RESID 24 (S): N 111.063 111.063 114.297 -3.234 RESID 24 (S): HA 4.339 4.339 4.373 -0.034 RESID 24 (S): C 174.286 174.286 175.636 -1.350 RESID 24 (S): CA 60.101 60.101 61.088 -0.987 RESID 24 (S): CB 63.638 63.638 63.542 0.096 RESID 24 (S): H 7.760 7.760 7.915 -0.155 RESID 25 (V): N 117.027 117.027 120.298 -3.271 RESID 25 (V): HA 4.326 4.326 4.022 0.304 RESID 25 (V): C 175.146 175.146 175.351 -0.205 RESID 25 (V): CA 62.787 62.787 63.538 -0.751 RESID 25 (V): CB 34.183 34.183 32.895 1.288 RESID 25 (V): H 7.313 7.313 7.995 -0.682 RESID 26 (L): N 121.654 121.654 121.916 -0.262 RESID 26 (L): HA 4.463 4.463 4.548 -0.085 RESID 26 (L): C 173.820 173.820 175.568 -1.748 RESID 26 (L): CA 52.806 52.806 53.676 -0.870 RESID 26 (L): CB 39.543 39.543 41.442 -1.899 RESID 26 (L): H 8.334 8.334 8.345 -0.011 RESID 27 (T): N 108.991 108.991 115.007 -6.016 RESID 27 (T): HA 4.633 4.633 4.831 -0.198 RESID 27 (T): C 173.967 173.967 174.034 -0.067 RESID 27 (T): CA 59.363 59.363 59.163 0.201 RESID 27 (T): CB 68.558 68.558 68.561 -0.003 RESID 27 (T): H 6.617 6.617 8.153 -1.536 RESID 28 (P): HA 3.716 3.716 3.803 -0.087 RESID 28 (P): C 177.534 177.534 178.049 -0.515 RESID 28 (P): CA 66.107 66.107 65.759 0.348 RESID 28 (P): CB 31.698 31.698 31.128 0.570 RESID 29 (E): N 114.505 114.505 117.341 -2.836 RESID 29 (E): HA 3.848 3.848 4.049 -0.201 RESID 29 (E): C 178.609 178.609 177.381 1.228 RESID 29 (E): CA 59.848 59.848 58.830 1.018 RESID 29 (E): CB 29.137 29.137 27.672 1.465 RESID 29 (E): H 8.330 8.330 8.699 -0.369 RESID 30 (I): N 118.615 118.615 118.797 -0.182 RESID 30 (I): HA 3.818 3.818 3.865 -0.047 RESID 30 (I): C 177.209 177.209 177.430 -0.221 RESID 30 (I): CA 63.237 63.237 63.474 -0.237 RESID 30 (I): CB 38.696 38.696 38.375 0.321 RESID 30 (I): H 7.257 7.257 7.458 -0.201 RESID 31 (M): N 111.899 111.899 116.463 -4.564 RESID 31 (M): HA 4.534 4.534 4.265 0.269 RESID 31 (M): C 178.584 178.584 177.702 0.882 RESID 31 (M): CA 53.801 53.801 54.291 -0.490 RESID 31 (M): CB 30.620 30.620 31.368 -0.748 RESID 31 (M): H 8.206 8.206 7.595 0.611 RESID 32 (A): N 124.526 124.526 124.491 0.035 RESID 32 (A): HA 4.092 4.092 4.081 0.011 RESID 32 (A): C 175.174 175.174 176.304 -1.130 RESID 32 (A): CA 57.902 57.902 57.098 0.804 RESID 32 (A): CB 15.909 15.909 15.969 -0.060 RESID 32 (A): H 8.416 8.416 8.323 0.093 RESID 33 (P): HA 4.293 4.293 4.295 -0.002 RESID 33 (P): C 178.002 178.002 176.744 1.258 RESID 33 (P): CA 65.300 65.300 64.487 0.813 RESID 33 (P): CB 31.202 31.202 31.488 -0.286 RESID 34 (I): N 116.007 116.007 116.509 -0.502 RESID 34 (I): HA 3.098 3.098 2.902 0.196 RESID 34 (I): C 176.914 176.914 177.612 -0.698 RESID 34 (I): CA 64.231 64.231 63.303 0.928 RESID 34 (I): CB 38.638 38.638 38.036 0.602 RESID 34 (I): H 6.426 6.426 7.083 -0.657 RESID 35 (L): N 113.851 113.851 119.614 -5.763 RESID 35 (L): HA 3.908 3.908 4.200 -0.292 RESID 35 (L): C 176.865 176.865 178.048 -1.183 RESID 35 (L): CA 56.152 56.152 56.651 -0.499 RESID 35 (L): CB 42.046 42.046 41.101 0.945 RESID 35 (L): H 8.135 8.135 8.230 -0.095 RESID 36 (A): N 115.531 115.531 119.093 -3.562 RESID 36 (A): HA 4.010 4.010 4.351 -0.341 RESID 36 (A): C 176.497 176.497 177.236 -0.739 RESID 36 (A): CA 52.308 52.308 52.894 -0.586 RESID 36 (A): CB 19.114 19.114 19.306 -0.192 RESID 36 (A): H 7.340 7.340 7.512 -0.172 RESID 37 (N): N 119.135 119.135 118.300 0.835 RESID 37 (N): HA 4.594 4.594 4.784 -0.190 RESID 37 (N): C 175.613 175.613 175.888 -0.275 RESID 37 (N): CA 54.564 54.564 52.556 2.008 RESID 37 (N): CB 40.740 40.740 39.487 1.253 RESID 37 (N): H 7.208 7.208 7.678 -0.470 RESID 38 (A): N 130.194 130.194 129.660 0.534 RESID 38 (A): HA 3.989 3.989 4.023 -0.034 RESID 38 (A): C 179.714 179.714 178.915 0.799 RESID 38 (A): CA 55.721 55.721 54.836 0.885 RESID 38 (A): CB 18.879 18.879 18.811 0.068 RESID 38 (A): H 9.169 9.169 8.959 0.210 RESID 39 (D): N 118.429 118.429 117.791 0.638 RESID 39 (D): HA 4.529 4.529 4.458 0.071 RESID 39 (D): C 179.223 179.223 178.148 1.075 RESID 39 (D): CA 57.618 57.618 57.389 0.229 RESID 39 (D): CB 40.536 40.536 41.306 -0.770 RESID 39 (D): H 7.875 7.875 8.916 -1.041 RESID 40 (V): N 122.487 122.487 117.058 5.429 RESID 40 (V): HA 3.400 3.400 3.816 -0.416 RESID 40 (V): C 178.560 178.560 177.753 0.807 RESID 40 (V): CA 67.110 67.110 65.322 1.788 RESID 40 (V): CB 31.550 31.550 31.727 -0.177 RESID 40 (V): H 8.553 8.553 7.530 1.023 RESID 41 (Q): N 117.346 117.346 119.268 -1.922 RESID 41 (Q): HA 3.679 3.679 4.002 -0.323 RESID 41 (Q): C 178.609 178.609 178.320 0.289 RESID 41 (Q): CA 61.220 61.220 59.097 2.123 RESID 41 (Q): CB 26.851 26.851 28.246 -1.395 RESID 41 (Q): H 8.682 8.682 7.851 0.831 RESID 42 (E): N 117.437 117.437 119.967 -2.530 RESID 42 (E): HA 4.058 4.058 4.130 -0.072 RESID 42 (E): C 178.683 178.683 178.252 0.431 RESID 42 (E): CA 59.653 59.653 59.139 0.514 RESID 42 (E): CB 29.668 29.668 29.513 0.155 RESID 42 (E): H 7.746 7.746 7.796 -0.050 RESID 43 (R): N 115.123 115.123 115.855 -0.732 RESID 43 (R): HA 4.226 4.226 4.170 0.056 RESID 43 (R): C 176.890 176.890 177.665 -0.775 RESID 43 (R): CA 56.570 56.570 57.688 -1.118 RESID 43 (R): CB 30.047 30.047 30.129 -0.082 RESID 43 (R): H 7.431 7.431 7.592 -0.161 RESID 44 (L): N 117.235 117.235 118.771 -1.536 RESID 44 (L): HA 4.442 4.442 4.448 -0.006 RESID 44 (L): C 177.528 177.528 178.977 -1.449 RESID 44 (L): CA 56.133 56.133 55.817 0.316 RESID 44 (L): CB 41.713 41.713 41.799 -0.086 RESID 44 (L): H 7.838 7.838 7.499 0.339 RESID 45 (L): N 118.929 118.929 121.638 -2.709 RESID 45 (L): HA 4.111 4.111 4.077 0.034 RESID 45 (L): C 175.956 175.956 176.768 -0.812 RESID 45 (L): CA 59.561 59.561 60.307 -0.746 RESID 45 (L): CB 40.081 40.081 38.979 1.102 RESID 45 (L): H 7.371 7.371 7.886 -0.515 RESID 46 (P): HA 4.218 4.218 4.115 0.103 RESID 46 (P): C 176.530 176.530 176.720 -0.190 RESID 46 (P): CA 65.055 65.055 64.938 0.117 RESID 46 (P): CB 30.885 30.885 30.951 -0.066 RESID 47 (Y): N 114.451 114.451 113.426 1.025 RESID 47 (Y): HA 4.403 4.403 4.640 -0.237 RESID 47 (Y): C 174.974 174.974 175.300 -0.326 RESID 47 (Y): CA 57.284 57.284 56.955 0.329 RESID 47 (Y): CB 38.288 38.288 38.771 -0.483 RESID 47 (Y): H 7.901 7.901 7.550 0.351 RESID 48 (L): N 124.290 124.290 124.179 0.111 RESID 48 (L): HA 4.643 4.643 4.360 0.283 RESID 48 (L): C 175.097 175.097 175.507 -0.410 RESID 48 (L): CA 53.350 53.350 53.567 -0.217 RESID 48 (L): CB 43.576 43.576 42.177 1.399 RESID 48 (L): H 7.524 7.524 7.240 0.284 RESID 49 (P): HA 4.412 4.412 4.496 -0.084 RESID 49 (P): C 176.351 176.351 176.493 -0.142 RESID 49 (P): CA 62.669 62.669 63.070 -0.401 RESID 49 (P): CB 32.153 32.153 32.288 -0.134 RESID 50 (S): N 115.906 115.906 118.074 -2.168 RESID 50 (S): HA 4.200 4.200 4.303 -0.103 RESID 50 (S): C 176.030 176.030 175.983 0.047 RESID 50 (S): CA 59.744 59.744 59.578 0.166 RESID 50 (S): CB 63.201 63.201 62.254 0.947 RESID 50 (S): H 8.388 8.388 8.570 -0.182 RESID 51 (G): N 113.882 113.882 114.327 -0.445 RESID 51 (G): C 174.139 174.139 173.775 0.364 RESID 51 (G): CA 45.354 45.354 45.388 -0.034 RESID 51 (G): H 8.752 8.752 8.716 0.036 RESID 52 (E): N 119.796 119.796 119.291 0.505 RESID 52 (E): HA 4.580 4.580 4.680 -0.100 RESID 52 (E): C 175.171 175.171 175.246 -0.075 RESID 52 (E): CA 55.387 55.387 54.947 0.440 RESID 52 (E): CB 31.070 31.070 32.584 -1.514 RESID 52 (E): H 7.778 7.778 7.783 -0.005 RESID 53 (S): N 114.056 114.056 115.731 -1.675 RESID 53 (S): HA 4.690 4.690 4.642 0.048 RESID 53 (S): C 173.451 173.451 173.767 -0.316 RESID 53 (S): CA 57.553 57.553 57.599 -0.046 RESID 53 (S): CB 65.558 65.558 64.459 1.099 RESID 53 (S): H 8.476 8.476 8.445 0.031 RESID 54 (L): N 123.576 123.576 124.172 -0.596 RESID 54 (L): HA 4.688 4.688 4.718 -0.030 RESID 54 (L): C 174.999 174.999 174.519 0.480 RESID 54 (L): CA 52.525 52.525 52.409 0.116 RESID 54 (L): CB 42.576 42.576 42.369 0.207 RESID 54 (L): H 8.640 8.640 8.273 0.367 RESID 55 (P): HA 4.516 4.516 4.687 -0.171 RESID 55 (P): C 175.771 175.771 176.673 -0.902 RESID 55 (P): CA 62.600 62.600 62.352 0.248 RESID 55 (P): CB 32.288 32.288 32.386 -0.098 RESID 56 (Q): N 117.006 117.006 121.070 -4.064 RESID 56 (Q): HA 4.459 4.459 4.374 0.085 RESID 56 (Q): C 176.325 176.325 176.568 -0.243 RESID 56 (Q): CA 56.637 56.637 56.689 -0.052 RESID 56 (Q): CB 31.129 31.129 29.958 1.171 RESID 56 (Q): H 8.720 8.720 9.116 -0.396 RESID 57 (T): N 107.255 107.255 111.969 -4.714 RESID 57 (T): HA 4.735 4.735 4.408 0.327 RESID 57 (T): C 174.409 174.409 175.426 -1.017 RESID 57 (T): CA 59.681 59.681 60.910 -1.229 RESID 57 (T): CB 72.075 72.075 70.854 1.221 RESID 57 (T): H 7.515 7.515 8.224 -0.709 RESID 58 (A): N 125.331 125.331 126.439 -1.108 RESID 58 (A): HA 3.951 3.951 3.980 -0.029 RESID 58 (A): C 179.346 179.346 179.277 0.069 RESID 58 (A): CA 54.853 54.853 55.246 -0.393 RESID 58 (A): CB 17.836 17.836 18.213 -0.377 RESID 58 (A): H 8.976 8.976 8.904 0.072 RESID 59 (D): N 116.879 116.879 118.871 -1.992 RESID 59 (D): HA 4.315 4.315 4.260 0.055 RESID 59 (D): C 177.921 177.921 178.570 -0.649 RESID 59 (D): CA 57.133 57.133 58.109 -0.976 RESID 59 (D): CB 41.049 41.049 40.250 0.799 RESID 59 (D): H 8.484 8.484 8.773 -0.289 RESID 60 (E): N 118.157 118.157 119.086 -0.929 RESID 60 (E): HA 4.146 4.146 4.275 -0.129 RESID 60 (E): C 179.567 179.567 178.896 0.671 RESID 60 (E): CA 58.737 58.737 58.802 -0.065 RESID 60 (E): CB 30.733 30.733 29.397 1.336 RESID 60 (E): H 7.737 7.737 7.589 0.148 RESID 61 (I): N 120.988 120.988 122.148 -1.160 RESID 61 (I): HA 3.654 3.654 3.652 0.002 RESID 61 (I): C 175.907 175.907 178.216 -2.309 RESID 61 (I): CA 64.350 64.350 65.447 -1.097 RESID 61 (I): CB 37.263 37.263 37.840 -0.577 RESID 61 (I): H 7.948 7.948 8.387 -0.439 RESID 62 (Q): N 116.321 116.321 117.556 -1.235 RESID 62 (Q): HA 3.886 3.886 3.991 -0.105 RESID 62 (Q): C 177.135 177.135 177.717 -0.582 RESID 62 (Q): CA 58.441 58.441 58.367 0.074 RESID 62 (Q): CB 29.241 29.241 28.200 1.041 RESID 62 (Q): H 8.062 8.062 8.507 -0.445 RESID 63 (N): N 113.530 113.530 115.743 -2.213 RESID 63 (N): HA 4.837 4.837 4.581 0.256 RESID 63 (N): C 176.423 176.423 177.422 -0.999 RESID 63 (N): CA 54.726 54.726 55.081 -0.354 RESID 63 (N): CB 40.231 40.231 38.387 1.844 RESID 63 (N): H 8.157 8.157 7.924 0.233 RESID 64 (T): N 112.828 112.828 116.160 -3.332 RESID 64 (T): HA 4.468 4.468 4.350 0.118 RESID 64 (T): C 174.900 174.900 175.068 -0.168 RESID 64 (T): CA 63.656 63.656 65.543 -1.887 RESID 64 (T): CB 70.069 70.069 69.977 0.092 RESID 64 (T): H 8.052 8.052 8.134 -0.082 RESID 65 (L): N 121.163 121.163 122.699 -1.536 RESID 65 (L): HA 4.452 4.452 4.706 -0.254 RESID 65 (L): C 177.970 177.970 175.990 1.980 RESID 65 (L): CA 55.758 55.758 54.083 1.675 RESID 65 (L): CB 41.971 41.971 40.505 1.466 RESID 65 (L): H 7.658 7.658 8.090 -0.432 RESID 68 (P): HA 4.271 4.271 4.530 -0.259 RESID 68 (P): C 179.697 179.697 179.278 0.419 RESID 68 (P): CA 65.786 65.786 65.694 0.092 RESID 68 (P): CB 31.335 31.335 31.803 -0.468 RESID 69 (Q): N 117.154 117.154 117.044 0.110 RESID 69 (Q): HA 4.195 4.195 4.265 -0.070 RESID 69 (Q): C 179.121 179.121 178.137 0.984 RESID 69 (Q): CA 58.598 58.598 58.762 -0.164 RESID 69 (Q): CB 29.159 29.159 27.769 1.390 RESID 69 (Q): H 7.567 7.567 8.754 -1.187 RESID 70 (F): N 123.399 123.399 121.630 1.769 RESID 70 (F): HA 4.164 4.164 4.138 0.026 RESID 70 (F): C 176.816 176.816 177.020 -0.204 RESID 70 (F): CA 61.873 61.873 61.002 0.871 RESID 70 (F): CB 38.765 38.765 38.601 0.164 RESID 70 (F): H 8.952 8.952 8.080 0.872 RESID 71 (Q): N 117.543 117.543 117.856 -0.313 RESID 71 (Q): HA 3.708 3.708 3.618 0.090 RESID 71 (Q): C 179.444 179.444 178.619 0.825 RESID 71 (Q): CA 59.289 59.289 59.337 -0.048 RESID 71 (Q): CB 27.736 27.736 28.431 -0.695 RESID 71 (Q): H 8.548 8.548 8.841 -0.293 RESID 72 (Q): N 119.855 119.855 119.218 0.637 RESID 72 (Q): HA 4.146 4.146 3.989 0.157 RESID 72 (Q): C 178.830 178.830 178.369 0.461 RESID 72 (Q): CA 59.117 59.117 58.800 0.317 RESID 72 (Q): CB 28.608 28.608 28.481 0.127 RESID 72 (Q): H 7.924 7.924 7.576 0.348 RESID 73 (A): N 124.052 124.052 122.674 1.378 RESID 73 (A): HA 4.152 4.152 4.133 0.019 RESID 73 (A): C 179.616 179.616 179.722 -0.106 RESID 73 (A): CA 55.371 55.371 54.891 0.480 RESID 73 (A): CB 16.831 16.831 18.463 -1.632 RESID 73 (A): H 7.947 7.947 8.087 -0.140 RESID 74 (L): N 117.950 117.950 118.923 -0.973 RESID 74 (L): HA 3.833 3.833 4.039 -0.206 RESID 74 (L): C 179.739 179.739 178.691 1.048 RESID 74 (L): CA 57.329 57.329 56.333 0.996 RESID 74 (L): CB 41.286 41.286 41.229 0.057 RESID 74 (L): H 8.414 8.414 8.339 0.075 RESID 75 (G): N 108.874 108.874 107.636 1.238 RESID 75 (G): C 176.939 176.939 175.773 1.166 RESID 75 (G): CA 47.108 47.108 47.276 -0.168 RESID 75 (G): H 8.131 8.131 8.202 -0.071 RESID 76 (M): N 122.549 122.549 120.431 2.118 RESID 76 (M): HA 4.009 4.009 4.113 -0.104 RESID 76 (M): C 176.890 176.890 177.515 -0.625 RESID 76 (M): CA 59.240 59.240 58.738 0.502 RESID 76 (M): CB 33.773 33.773 32.318 1.455 RESID 76 (M): H 7.785 7.785 8.302 -0.517 RESID 77 (F): N 118.831 118.831 122.221 -3.390 RESID 77 (F): HA 3.748 3.748 4.041 -0.293 RESID 77 (F): C 175.883 175.883 176.874 -0.991 RESID 77 (F): CA 61.756 61.756 62.159 -0.403 RESID 77 (F): CB 39.119 39.119 39.067 0.052 RESID 77 (F): H 8.415 8.415 8.196 0.219 RESID 78 (S): N 114.446 114.446 115.673 -1.227 RESID 78 (S): HA 3.607 3.607 3.942 -0.335 RESID 78 (S): C 175.637 175.637 176.488 -0.851 RESID 78 (S): CA 61.685 61.685 62.492 -0.807 RESID 78 (S): CB 62.908 62.908 62.618 0.290 RESID 78 (S): H 8.789 8.789 8.308 0.481 RESID 79 (A): N 123.856 123.856 123.876 -0.020 RESID 79 (A): HA 3.880 3.880 3.719 0.161 RESID 79 (A): C 180.082 180.082 178.594 1.488 RESID 79 (A): CA 54.847 54.847 54.562 0.285 RESID 79 (A): CB 17.305 17.305 17.750 -0.445 RESID 79 (A): H 7.339 7.339 7.793 -0.454 RESID 80 (A): N 120.779 120.779 120.717 0.062 RESID 80 (A): HA 3.889 3.889 3.812 0.077 RESID 80 (A): C 180.696 180.696 179.198 1.498 RESID 80 (A): CA 54.375 54.375 54.234 0.141 RESID 80 (A): CB 18.152 18.152 18.361 -0.209 RESID 80 (A): H 7.615 7.615 7.388 0.227 RESID 81 (L): N 122.379 122.379 120.049 2.330 RESID 81 (L): HA 3.652 3.652 3.753 -0.101 RESID 81 (L): C 180.942 180.942 179.097 1.845 RESID 81 (L): CA 57.263 57.263 57.350 -0.087 RESID 81 (L): CB 41.313 41.313 41.653 -0.340 RESID 81 (L): H 8.774 8.774 8.003 0.771 RESID 82 (A): N 122.212 122.212 120.110 2.102 RESID 82 (A): HA 4.329 4.329 4.140 0.189 RESID 82 (A): C 178.044 178.044 179.623 -1.579 RESID 82 (A): CA 54.089 54.089 54.359 -0.270 RESID 82 (A): CB 18.152 18.152 17.993 0.159 RESID 82 (A): H 8.244 8.244 8.233 0.011 RESID 83 (S): N 110.518 110.518 113.604 -3.086 RESID 83 (S): HA 4.447 4.447 4.323 0.124 RESID 83 (S): C 175.760 175.760 175.675 0.085 RESID 83 (S): CA 59.827 59.827 58.868 0.959 RESID 83 (S): CB 64.836 64.836 63.336 1.500 RESID 83 (S): H 7.375 7.375 7.385 -0.010 RESID 84 (G): N 109.085 109.085 108.927 0.158 RESID 84 (G): C 176.374 176.374 176.259 0.115 RESID 84 (G): CA 46.059 46.059 45.940 0.119 RESID 84 (G): H 7.820 7.820 8.065 -0.245 RESID 85 (Q): N 116.221 116.221 120.436 -4.215 RESID 85 (Q): HA 4.237 4.237 4.061 0.176 RESID 85 (Q): C 176.693 176.693 176.447 0.246 RESID 85 (Q): CA 57.123 57.123 58.289 -1.166 RESID 85 (Q): CB 29.627 29.627 28.949 0.678 RESID 85 (Q): H 7.879 7.879 7.756 0.123 RESID 86 (L): N 114.634 114.634 118.153 -3.519 RESID 86 (L): HA 4.436 4.436 4.412 0.024 RESID 86 (L): C 177.855 177.855 176.957 0.898 RESID 86 (L): CA 54.567 54.567 53.382 1.185 RESID 86 (L): CB 42.206 42.206 41.596 0.610 RESID 86 (L): H 8.193 8.193 7.396 0.797 RESID 87 (G): N 107.332 107.332 109.058 -1.726 RESID 87 (G): C 173.746 173.746 173.762 -0.016 RESID 87 (G): CA 49.321 49.321 47.813 1.508 RESID 87 (G): H 7.674 7.674 7.578 0.096 RESID 88 (P): HA 4.450 4.450 4.273 0.177 RESID 88 (P): C 177.801 177.801 178.687 -0.886 RESID 88 (P): CA 64.842 64.842 65.282 -0.440 RESID 88 (P): CB 32.188 32.188 31.000 1.188 RESID 89 (L): N 114.355 114.355 116.602 -2.247 RESID 89 (L): HA 4.392 4.392 4.037 0.355 RESID 89 (L): C 178.461 178.461 178.917 -0.456 RESID 89 (L): CA 55.564 55.564 57.352 -1.788 RESID 89 (L): CB 42.794 42.794 40.674 2.120 RESID 89 (L): H 7.515 7.515 8.042 -0.527 RESID 90 (M): N 114.141 114.141 117.114 -2.973 RESID 90 (M): HA 4.957 4.957 4.672 0.285 RESID 90 (M): C 177.381 177.381 178.182 -0.801 RESID 90 (M): CA 55.778 55.778 56.590 -0.812 RESID 90 (M): CB 31.794 31.794 30.969 0.825 RESID 90 (M): H 7.795 7.795 8.088 -0.293 RESID 91 (C): N 116.330 116.330 118.074 -1.744 RESID 91 (C): HA 4.422 4.422 4.235 0.187 RESID 91 (C): C 175.932 175.932 177.050 -1.118 RESID 91 (C): CA 60.075 60.075 62.801 -2.727 RESID 91 (C): CB 27.156 27.156 27.209 -0.053 RESID 91 (C): H 8.027 8.027 7.772 0.255 RESID 92 (Q): N 118.006 118.006 119.301 -1.295 RESID 92 (Q): HA 4.364 4.364 4.160 0.204 RESID 92 (Q): C 175.932 175.932 176.219 -0.287 RESID 92 (Q): CA 56.673 56.673 57.297 -0.624 RESID 92 (Q): CB 28.813 28.813 27.750 1.063 RESID 92 (Q): H 7.385 7.385 7.726 -0.341 RESID 93 (F): N 116.985 116.985 119.856 -2.871 RESID 93 (F): HA 4.837 4.837 4.789 0.048 RESID 93 (F): C 175.465 175.465 176.388 -0.923 RESID 93 (F): CA 58.373 58.373 57.953 0.420 RESID 93 (F): CB 40.326 40.326 39.737 0.589 RESID 93 (F): H 7.549 7.549 7.307 0.242 RESID 94 (G): N 110.198 110.198 108.497 1.701 RESID 94 (G): C 174.728 174.728 174.475 0.253 RESID 94 (G): CA 46.713 46.713 45.550 1.163 RESID 94 (G): H 8.394 8.394 7.587 0.807 RESID 95 (L): N 118.734 118.734 122.082 -3.348 RESID 95 (L): HA 4.481 4.481 4.690 -0.209 RESID 95 (L): C 173.992 173.992 175.434 -1.442 RESID 95 (L): CA 53.115 53.115 52.703 0.412 RESID 95 (L): CB 40.183 40.183 41.550 -1.367 RESID 95 (L): H 8.007 8.007 7.633 0.374 RESID 96 (P): HA 4.501 4.501 4.308 0.193 RESID 96 (P): C 177.779 177.779 177.612 0.167 RESID 96 (P): CA 62.721 62.721 63.124 -0.403 RESID 96 (P): CB 32.309 32.309 32.205 0.104 RESID 97 (A): N 128.262 128.262 126.671 1.591 RESID 97 (A): HA 4.014 4.014 3.996 0.018 RESID 97 (A): C 180.402 180.402 179.172 1.230 RESID 97 (A): CA 55.863 55.863 54.831 1.032 RESID 97 (A): CB 18.112 18.112 18.860 -0.748 RESID 97 (A): H 9.103 9.103 8.857 0.246 RESID 98 (E): N 116.009 116.009 118.727 -2.718 RESID 98 (E): HA 4.074 4.074 4.078 -0.004 RESID 98 (E): C 179.861 179.861 178.153 1.708 RESID 98 (E): CA 59.867 59.867 59.344 0.523 RESID 98 (E): CB 29.281 29.281 28.669 0.612 RESID 98 (E): H 9.711 9.711 8.724 0.987 RESID 99 (A): N 121.813 121.813 123.122 -1.309 RESID 99 (A): HA 4.001 4.001 4.158 -0.157 RESID 99 (A): C 178.535 178.535 179.422 -0.887 RESID 99 (A): CA 54.696 54.696 54.868 -0.172 RESID 99 (A): CB 18.322 18.322 18.034 0.288 RESID 99 (A): H 7.652 7.652 7.811 -0.159 RESID 100 (V): N 120.280 120.280 118.656 1.624 RESID 100 (V): HA 3.396 3.396 3.810 -0.414 RESID 100 (V): C 178.363 178.363 177.609 0.754 RESID 100 (V): CA 67.552 67.552 65.847 1.706 RESID 100 (V): CB 31.645 31.645 31.985 -0.340 RESID 100 (V): H 7.575 7.575 8.466 -0.891 RESID 101 (E): N 119.439 119.439 120.460 -1.021 RESID 101 (E): HA 4.195 4.195 4.053 0.142 RESID 101 (E): C 178.953 178.953 178.524 0.429 RESID 101 (E): CA 59.366 59.366 59.263 0.103 RESID 101 (E): CB 29.160 29.160 29.211 -0.051 RESID 101 (E): H 8.321 8.321 8.025 0.296 RESID 102 (A): N 120.423 120.423 121.525 -1.102 RESID 102 (A): HA 4.245 4.245 4.169 0.076 RESID 102 (A): C 180.156 180.156 179.662 0.494 RESID 102 (A): CA 55.210 55.210 54.997 0.213 RESID 102 (A): CB 18.152 18.152 18.178 -0.026 RESID 102 (A): H 7.558 7.558 8.254 -0.696 RESID 103 (A): N 119.493 119.493 120.633 -1.140 RESID 103 (A): HA 3.903 3.903 3.884 0.019 RESID 103 (A): C 180.328 180.328 179.373 0.955 RESID 103 (A): CA 54.802 54.802 55.014 -0.212 RESID 103 (A): CB 18.123 18.123 18.200 -0.077 RESID 103 (A): H 8.425 8.425 8.529 -0.104 RESID 104 (N): N 119.350 119.350 115.714 3.636 RESID 104 (N): HA 4.583 4.583 4.521 0.062 RESID 104 (N): C 176.792 176.792 177.238 -0.446 RESID 104 (N): CA 56.005 56.005 55.624 0.381 RESID 104 (N): CB 38.334 38.334 38.919 -0.585 RESID 104 (N): H 8.401 8.401 7.816 0.585 RESID 105 (K): N 117.002 117.002 117.393 -0.391 RESID 105 (K): HA 4.360 4.360 4.184 0.176 RESID 105 (K): C 176.718 176.718 177.744 -1.026 RESID 105 (K): CA 56.252 56.252 56.446 -0.194 RESID 105 (K): CB 33.310 33.310 32.733 0.577 RESID 105 (K): H 7.657 7.657 8.136 -0.479 RESID 106 (G): N 108.960 108.960 108.013 0.947 RESID 106 (G): C 173.034 173.034 173.532 -0.498 RESID 106 (G): CA 46.114 46.114 45.066 1.048 RESID 106 (G): H 7.737 7.737 8.033 -0.296 RESID 107 (D): N 118.849 118.849 121.108 -2.259 RESID 107 (D): HA 4.749 4.749 4.976 -0.227 RESID 107 (D): C 175.318 175.318 176.387 -1.069 RESID 107 (D): CA 52.259 52.259 52.531 -0.272 RESID 107 (D): CB 42.032 42.032 41.746 0.286 RESID 107 (D): H 7.790 7.790 8.221 -0.431 RESID 108 (V): N 125.282 125.282 123.396 1.886 RESID 108 (V): HA 3.483 3.483 3.955 -0.472 RESID 108 (V): C 177.209 177.209 177.202 0.007 RESID 108 (V): CA 66.569 66.569 64.626 1.943 RESID 108 (V): CB 32.054 32.054 31.554 0.500 RESID 108 (V): H 8.404 8.404 8.400 0.004 RESID 109 (E): N 120.548 120.548 122.457 -1.909 RESID 109 (E): HA 4.000 4.000 4.044 -0.044 RESID 109 (E): C 179.149 179.149 178.960 0.189 RESID 109 (E): CA 60.077 60.077 60.158 -0.081 RESID 109 (E): CB 29.180 29.180 28.556 0.624 RESID 109 (E): H 8.308 8.308 8.116 0.192 RESID 110 (A): N 121.703 121.703 122.550 -0.847 RESID 110 (A): HA 4.088 4.088 4.053 0.035 RESID 110 (A): C 180.402 180.402 179.034 1.368 RESID 110 (A): CA 54.343 54.343 55.243 -0.900 RESID 110 (A): CB 18.192 18.192 18.579 -0.387 RESID 110 (A): H 8.186 8.186 9.397 -1.211 RESID 111 (F): N 122.282 122.282 120.504 1.778 RESID 111 (F): HA 3.808 3.808 4.081 -0.273 RESID 111 (F): C 175.613 175.613 176.829 -1.216 RESID 111 (F): CA 62.696 62.696 61.369 1.327 RESID 111 (F): CB 39.629 39.629 39.158 0.471 RESID 111 (F): H 8.368 8.368 8.047 0.321 RESID 112 (A): N 120.772 120.772 121.267 -0.495 RESID 112 (A): HA 3.758 3.758 3.782 -0.024 RESID 112 (A): C 179.297 179.297 179.061 0.236 RESID 112 (A): CA 55.634 55.634 55.504 0.130 RESID 112 (A): CB 18.156 18.156 18.142 0.014 RESID 112 (A): H 8.527 8.527 8.645 -0.118 RESID 113 (K): N 116.702 116.702 119.261 -2.559 RESID 113 (K): HA 3.955 3.955 3.993 -0.038 RESID 113 (K): C 178.830 178.830 178.479 0.351 RESID 113 (K): CA 59.289 59.289 59.232 0.057 RESID 113 (K): CB 32.260 32.260 32.526 -0.266 RESID 113 (K): H 8.104 8.104 8.012 0.092 RESID 114 (A): N 120.004 120.004 121.881 -1.877 RESID 114 (A): HA 4.100 4.100 4.223 -0.123 RESID 114 (A): C 179.714 179.714 180.260 -0.546 RESID 114 (A): CA 54.038 54.038 54.825 -0.787 RESID 114 (A): CB 18.533 18.533 18.374 0.159 RESID 114 (A): H 7.846 7.846 8.237 -0.391 RESID 115 (M): N 114.796 114.796 117.572 -2.776 RESID 115 (M): HA 4.413 4.413 3.962 0.451 RESID 115 (M): C 178.093 178.093 178.475 -0.382 RESID 115 (M): CA 54.660 54.660 57.485 -2.825 RESID 115 (M): CB 29.704 29.704 31.446 -1.742 RESID 115 (M): H 7.505 7.505 7.973 -0.468 RESID 116 (Q): N 120.694 120.694 116.978 3.716 RESID 116 (Q): HA 4.112 4.112 4.070 0.042 RESID 116 (Q): C 176.939 176.939 177.552 -0.613 RESID 116 (Q): CA 57.802 57.802 58.000 -0.198 RESID 116 (Q): CB 29.204 29.204 28.150 1.054 RESID 116 (Q): H 7.888 7.888 8.170 -0.282 RESID 117 (N): N 117.693 117.693 115.187 2.506 RESID 117 (N): HA 4.647 4.647 4.558 0.089 RESID 117 (N): C 175.367 175.367 176.360 -0.993 RESID 117 (N): CA 53.878 53.878 55.072 -1.194 RESID 117 (N): CB 38.624 38.624 38.583 0.041 RESID 117 (N): H 8.235 8.235 8.112 0.123 RESID 118 (N): N 118.439 118.439 117.828 0.611 RESID 118 (N): HA 4.716 4.716 4.696 0.020 RESID 118 (N): C 174.385 174.385 175.804 -1.419 RESID 118 (N): CA 53.760 53.760 55.109 -1.349 RESID 118 (N): CB 39.669 39.669 39.695 -0.026 RESID 118 (N): H 7.934 7.934 7.698 0.236 RESID 119 (A): N 123.366 123.366 123.507 -0.141 RESID 119 (A): HA 4.324 4.324 4.357 -0.033 RESID 119 (A): C 177.234 177.234 175.574 1.660 RESID 119 (A): CA 52.573 52.573 51.920 0.653 RESID 119 (A): CB 19.199 19.199 17.386 1.813 RESID 119 (A): H 7.889 7.889 8.059 -0.170 RESID 120 (K): N 121.786 121.786 121.561 0.225 RESID 120 (K): HA 4.600 4.600 4.576 0.024 RESID 120 (K): C 174.483 174.483 173.941 0.542 RESID 120 (K): CA 54.155 54.155 55.219 -1.064 RESID 120 (K): CB 32.545 32.545 31.920 0.625 RESID 120 (K): H 8.212 8.212 7.856 0.356 RESID 121 (P): HA 4.423 4.423 4.351 0.072 RESID 121 (P): C 176.976 176.976 176.913 0.063 RESID 121 (P): CA 63.133 63.133 63.132 0.001 RESID 121 (P): CB 32.061 32.061 32.033 0.028 RESID 122 (E): N 121.477 121.477 115.466 6.011 RESID 122 (E): HA 4.250 4.250 4.073 0.177 RESID 122 (E): C 176.423 176.423 175.491 0.932 RESID 122 (E): CA 56.702 56.702 56.882 -0.180 RESID 122 (E): CB 30.255 30.255 29.490 0.765 RESID 122 (E): H 8.624 8.624 8.076 0.548 RESID 123 (Q): N 122.463 122.463 119.937 2.526 RESID 123 (Q): HA 4.360 4.360 4.302 0.058 RESID 123 (Q): C 175.637 175.637 175.465 0.172 RESID 123 (Q): CA 55.728 55.728 56.496 -0.768 RESID 123 (Q): CB 29.638 29.638 29.604 0.034 RESID 123 (Q): H 8.476 8.476 8.466 0.010 RESID 124 (K): N 123.793 123.793 119.216 4.577 RESID 124 (K): HA 4.355 4.355 4.082 0.273 RESID 124 (K): C 176.497 176.497 175.180 1.317 RESID 124 (K): CA 56.221 56.221 56.996 -0.775 RESID 124 (K): CB 33.133 33.133 31.277 1.856 RESID 124 (K): H 8.484 8.484 8.099 0.385 RESID 125 (E): N 122.779 122.779 123.633 -0.854 RESID 125 (E): HA 4.270 4.270 4.259 0.011 RESID 125 (E): C 176.963 176.963 177.922 -0.959 RESID 125 (E): CA 56.769 56.769 57.669 -0.900 RESID 125 (E): CB 30.225 30.225 30.609 -0.384 RESID 125 (E): H 8.588 8.588 8.545 0.043 RESID 126 (G): N 110.231 110.231 107.684 2.547 RESID 126 (G): C 173.844 173.844 174.673 -0.829 RESID 126 (G): CA 45.272 45.272 46.467 -1.195 RESID 126 (G): H 8.502 8.502 8.280 0.222 RESID 127 (D): N 120.753 120.753 120.447 0.306 RESID 127 (D): HA 4.692 4.692 4.656 0.036 RESID 127 (D): C 176.718 176.718 175.135 1.583 RESID 127 (D): CA 54.349 54.349 54.074 0.275 RESID 127 (D): CB 41.333 41.333 42.091 -0.758 RESID 127 (D): H 8.285 8.285 8.248 0.037 RESID 128 (T): N 114.639 114.639 117.236 -2.597 RESID 128 (T): HA 4.312 4.312 4.020 0.292 RESID 128 (T): C 174.704 174.704 173.916 0.788 RESID 128 (T): CA 62.087 62.087 62.785 -0.698 RESID 128 (T): CB 69.695 69.695 68.250 1.445 RESID 128 (T): H 8.192 8.192 8.174 0.018 RESID 129 (K): N 123.646 123.646 124.993 -1.347 RESID 129 (K): HA 4.358 4.358 4.438 -0.080 RESID 129 (K): C 176.251 176.251 176.385 -0.134 RESID 129 (K): CA 56.548 56.548 56.130 0.418 RESID 129 (K): CB 32.900 32.900 32.934 -0.033 RESID 129 (K): H 8.363 8.363 8.348 0.015 RESID 130 (D): N 121.474 121.474 124.609 -3.135 RESID 130 (D): HA 4.572 4.572 4.606 -0.034 RESID 130 (D): C 175.910 175.910 176.154 -0.244 RESID 130 (D): CA 54.343 54.343 54.412 -0.069 RESID 130 (D): CB 41.276 41.276 41.242 0.034 RESID 130 (D): H 8.368 8.368 8.898 -0.530 RESID 131 (K): N 121.960 121.960 121.110 0.850 RESID 131 (K): HA 4.309 4.309 4.211 0.098 RESID 131 (K): C 176.423 176.423 175.714 0.709 RESID 131 (K): CA 56.267 56.267 56.382 -0.115 RESID 131 (K): CB 33.002 33.002 30.925 2.077 RESID 131 (K): H 8.180 8.180 8.081 0.099 RESID 132 (K): N 123.479 123.479 124.901 -1.422 RESID 132 (K): HA 4.347 4.347 4.736 -0.389 RESID 132 (K): C 176.399 176.399 175.603 0.796 RESID 132 (K): CA 56.221 56.221 55.893 0.328 RESID 132 (K): CB 32.979 32.979 32.306 0.673 RESID 132 (K): H 8.473 8.473 8.127 0.346 RESID 133 (D): N 121.882 121.882 123.181 -1.299 RESID 133 (D): HA 4.597 4.597 4.601 -0.004 RESID 133 (D): C 176.234 176.234 175.701 0.533 RESID 133 (D): CA 54.766 54.766 54.224 0.542 RESID 133 (D): CB 41.095 41.095 41.519 -0.424 RESID 133 (D): H 8.434 8.434 8.652 -0.218 RESID 134 (E): N 120.653 120.653 119.610 1.043 RESID 134 (E): HA 4.304 4.304 4.215 0.089 RESID 134 (E): C 176.448 176.448 176.347 0.101 RESID 134 (E): CA 56.717 56.717 56.556 0.161 RESID 134 (E): CB 30.281 30.281 29.728 0.553 RESID 134 (E): H 8.371 8.371 8.061 0.310 RESID 135 (E): N 121.474 121.474 122.646 -1.172 RESID 135 (E): HA 4.309 4.309 4.413 -0.104 RESID 135 (E): C 176.521 176.521 176.208 0.313 RESID 135 (E): CA 56.648 56.648 55.562 1.086 RESID 135 (E): CB 30.298 30.298 30.142 0.156 RESID 135 (E): H 8.381 8.381 8.531 -0.150 RESID 136 (E): N 122.057 122.057 122.910 -0.853 RESID 136 (E): HA 4.269 4.269 4.021 0.248 RESID 136 (E): C 176.079 176.079 174.797 1.282 RESID 136 (E): CA 56.562 56.562 56.313 0.249 RESID 136 (E): CB 30.563 30.563 30.306 0.257 RESID 136 (E): H 8.386 8.386 8.743 -0.357 RESID 137 (D): N 121.857 121.857 125.369 -3.512 RESID 137 (D): HA 4.609 4.609 4.720 -0.111 RESID 137 (D): C 176.251 176.251 175.316 0.935 RESID 137 (D): CA 54.317 54.317 54.139 0.179 RESID 137 (D): CB 41.101 41.101 40.907 0.194 RESID 137 (D): H 8.446 8.446 8.521 -0.075 RESID 138 (M): N 121.949 121.949 124.045 -2.096 RESID 138 (M): HA 4.529 4.529 4.888 -0.359 RESID 138 (M): C 176.262 176.262 175.483 0.779 RESID 138 (M): CA 55.436 55.436 54.763 0.673 RESID 138 (M): CB 32.717 32.717 35.473 -2.756 RESID 138 (M): H 8.369 8.369 8.344 0.025 RESID 139 (S): N 117.507 117.507 119.447 -1.940 RESID 139 (S): HA 4.410 4.410 4.597 -0.187 RESID 139 (S): C 174.483 174.483 173.289 1.194 RESID 139 (S): CA 58.694 58.694 58.667 0.027 RESID 139 (S): CB 63.743 63.743 63.594 0.149 RESID 139 (S): H 8.448 8.448 9.360 -0.912 RESID 140 (L): N 124.863 124.863 120.762 4.101 RESID 140 (L): HA 4.417 4.417 4.022 0.395 RESID 140 (L): C 176.300 176.300 175.141 1.159 RESID 140 (L): CA 55.087 55.087 55.139 -0.052 RESID 140 (L): CB 42.337 42.337 40.361 1.976 RESID 140 (L): H 8.322 8.322 7.864 0.458 N HA C CA CB H RESID 3 (A): 2.364 0.451 -0.727 -1.531 1.627 0.124 RESID 4 (I): 4.192 0.192 -0.003 -1.964 0.380 0.144 RESID 5 (L): 4.395 -0.191 1.736 0.504 -0.578 0.637 RESID 6 (A): -3.245 -0.378 0.866 0.143 -0.113 0.157 RESID 7 (T): -2.783 0.034 -1.254 -1.733 0.612 0.012 RESID 8 (M): 0.300 -0.144 0.868 -0.091 2.058 0.048 RESID 9 (N): 0.686 -0.071 1.002 0.943 -0.519 0.450 RESID 10 (V): 7.160 -0.141 -1.154 0.110 0.825 -0.085 RESID 11 (P): ----- 0.262 -0.258 -1.157 0.560 ----- RESID 12 (A): 2.977 0.272 1.492 0.254 0.833 0.638 RESID 13 (G): 1.549 ----- -1.078 0.221 ----- 0.084 RESID 14 (P): ----- 0.162 0.381 -0.804 -0.175 ----- RESID 15 (A): 2.114 -0.262 0.976 1.516 0.002 0.614 RESID 16 (G): -3.166 ----- 0.714 0.162 ----- -0.457 RESID 17 (G): -1.456 ----- 0.901 -0.132 ----- 0.535 RESID 18 (Q): 0.298 -0.375 0.683 0.908 -1.319 -0.063 RESID 19 (Q): 1.877 -0.210 0.949 0.471 -0.778 -0.028 RESID 20 (V): 2.259 0.248 0.452 -0.150 1.530 -0.130 RESID 21 (D): 2.577 0.163 0.009 -0.616 -1.114 0.391 RESID 22 (L): 0.977 -0.013 0.275 -0.509 0.840 0.274 RESID 23 (A): 1.242 -0.567 -1.240 0.263 -0.322 0.618 RESID 24 (S): -3.234 -0.034 -1.350 -0.987 0.096 -0.155 RESID 25 (V): -3.271 0.304 -0.205 -0.751 1.288 -0.682 RESID 26 (L): -0.262 -0.085 -1.748 -0.870 -1.899 -0.011 RESID 27 (T): -6.016 -0.198 -0.067 0.201 -0.003 -1.536 RESID 28 (P): ----- -0.087 -0.515 0.348 0.570 ----- RESID 29 (E): -2.836 -0.201 1.228 1.018 1.465 -0.369 RESID 30 (I): -0.182 -0.047 -0.221 -0.237 0.321 -0.201 RESID 31 (M): -4.564 0.269 0.882 -0.490 -0.748 0.611 RESID 32 (A): 0.035 0.011 -1.130 0.804 -0.060 0.093 RESID 33 (P): ----- -0.002 1.258 0.813 -0.286 ----- RESID 34 (I): -0.502 0.196 -0.698 0.928 0.602 -0.657 RESID 35 (L): -5.763 -0.292 -1.183 -0.499 0.945 -0.095 RESID 36 (A): -3.562 -0.341 -0.739 -0.586 -0.192 -0.172 RESID 37 (N): 0.835 -0.190 -0.275 2.008 1.253 -0.470 RESID 38 (A): 0.534 -0.034 0.799 0.885 0.068 0.210 RESID 39 (D): 0.638 0.071 1.075 0.229 -0.770 -1.041 RESID 40 (V): 5.429 -0.416 0.807 1.788 -0.177 1.023 RESID 41 (Q): -1.922 -0.323 0.289 2.123 -1.395 0.831 RESID 42 (E): -2.530 -0.072 0.431 0.514 0.155 -0.050 RESID 43 (R): -0.732 0.056 -0.775 -1.118 -0.082 -0.161 RESID 44 (L): -1.536 -0.006 -1.449 0.316 -0.086 0.339 RESID 45 (L): -2.709 0.034 -0.812 -0.746 1.102 -0.515 RESID 46 (P): ----- 0.103 -0.190 0.117 -0.066 ----- RESID 47 (Y): 1.025 -0.237 -0.326 0.329 -0.483 0.351 RESID 48 (L): 0.111 0.283 -0.410 -0.217 1.399 0.284 RESID 49 (P): ----- -0.084 -0.142 -0.401 -0.134 ----- RESID 50 (S): -2.168 -0.103 0.047 0.166 0.947 -0.182 RESID 51 (G): -0.445 ----- 0.364 -0.034 ----- 0.036 RESID 52 (E): 0.505 -0.100 -0.075 0.440 -1.514 -0.005 RESID 53 (S): -1.675 0.048 -0.316 -0.046 1.099 0.031 RESID 54 (L): -0.596 -0.030 0.480 0.116 0.207 0.367 RESID 55 (P): ----- -0.171 -0.902 0.248 -0.098 ----- RESID 56 (Q): -4.064 0.085 -0.243 -0.052 1.171 -0.396 RESID 57 (T): -4.714 0.327 -1.017 -1.229 1.221 -0.709 RESID 58 (A): -1.108 -0.029 0.069 -0.393 -0.377 0.072 RESID 59 (D): -1.992 0.055 -0.649 -0.976 0.799 -0.289 RESID 60 (E): -0.929 -0.129 0.671 -0.065 1.336 0.148 RESID 61 (I): -1.160 0.002 -2.309 -1.097 -0.577 -0.439 RESID 62 (Q): -1.235 -0.105 -0.582 0.074 1.041 -0.445 RESID 63 (N): -2.213 0.256 -0.999 -0.354 1.844 0.233 RESID 64 (T): -3.332 0.118 -0.168 -1.887 0.092 -0.082 RESID 65 (L): -1.536 -0.254 1.980 1.675 1.466 -0.432 RESID 68 (P): ----- -0.259 0.419 0.092 -0.468 ----- RESID 69 (Q): 0.110 -0.070 0.984 -0.164 1.390 -1.187 RESID 70 (F): 1.769 0.026 -0.204 0.871 0.164 0.872 RESID 71 (Q): -0.313 0.090 0.825 -0.048 -0.695 -0.293 RESID 72 (Q): 0.637 0.157 0.461 0.317 0.127 0.348 RESID 73 (A): 1.378 0.019 -0.106 0.480 -1.632 -0.140 RESID 74 (L): -0.973 -0.206 1.048 0.996 0.057 0.075 RESID 75 (G): 1.238 ----- 1.166 -0.168 ----- -0.071 RESID 76 (M): 2.118 -0.104 -0.625 0.502 1.455 -0.517 RESID 77 (F): -3.390 -0.293 -0.991 -0.403 0.052 0.219 RESID 78 (S): -1.227 -0.335 -0.851 -0.807 0.290 0.481 RESID 79 (A): -0.020 0.161 1.488 0.285 -0.445 -0.454 RESID 80 (A): 0.062 0.077 1.498 0.141 -0.209 0.227 RESID 81 (L): 2.330 -0.101 1.845 -0.087 -0.340 0.771 RESID 82 (A): 2.102 0.189 -1.579 -0.270 0.159 0.011 RESID 83 (S): -3.086 0.124 0.085 0.959 1.500 -0.010 RESID 84 (G): 0.158 ----- 0.115 0.119 ----- -0.245 RESID 85 (Q): -4.215 0.176 0.246 -1.166 0.678 0.123 RESID 86 (L): -3.519 0.024 0.898 1.185 0.610 0.797 RESID 87 (G): -1.726 ----- -0.016 1.508 ----- 0.096 RESID 88 (P): ----- 0.177 -0.886 -0.440 1.188 ----- RESID 89 (L): -2.247 0.355 -0.456 -1.788 2.120 -0.527 RESID 90 (M): -2.973 0.285 -0.801 -0.812 0.825 -0.293 RESID 91 (C): -1.744 0.187 -1.118 -2.727 -0.053 0.255 RESID 92 (Q): -1.295 0.204 -0.287 -0.624 1.063 -0.341 RESID 93 (F): -2.871 0.048 -0.923 0.420 0.589 0.242 RESID 94 (G): 1.701 ----- 0.253 1.163 ----- 0.807 RESID 95 (L): -3.348 -0.209 -1.442 0.412 -1.367 0.374 RESID 96 (P): ----- 0.193 0.167 -0.403 0.104 ----- RESID 97 (A): 1.591 0.018 1.230 1.032 -0.748 0.246 RESID 98 (E): -2.718 -0.004 1.708 0.523 0.612 0.987 RESID 99 (A): -1.309 -0.157 -0.887 -0.172 0.288 -0.159 RESID 100 (V): 1.624 -0.414 0.754 1.706 -0.340 -0.891 RESID 101 (E): -1.021 0.142 0.429 0.103 -0.051 0.296 RESID 102 (A): -1.102 0.076 0.494 0.213 -0.026 -0.696 RESID 103 (A): -1.140 0.019 0.955 -0.212 -0.077 -0.104 RESID 104 (N): 3.636 0.062 -0.446 0.381 -0.585 0.585 RESID 105 (K): -0.391 0.176 -1.026 -0.194 0.577 -0.479 RESID 106 (G): 0.947 ----- -0.498 1.048 ----- -0.296 RESID 107 (D): -2.259 -0.227 -1.069 -0.272 0.286 -0.431 RESID 108 (V): 1.886 -0.472 0.007 1.943 0.500 0.004 RESID 109 (E): -1.909 -0.044 0.189 -0.081 0.624 0.192 RESID 110 (A): -0.847 0.035 1.368 -0.900 -0.387 -1.211 RESID 111 (F): 1.778 -0.273 -1.216 1.327 0.471 0.321 RESID 112 (A): -0.495 -0.024 0.236 0.130 0.014 -0.118 RESID 113 (K): -2.559 -0.038 0.351 0.057 -0.266 0.092 RESID 114 (A): -1.877 -0.123 -0.546 -0.787 0.159 -0.391 RESID 115 (M): -2.776 0.451 -0.382 -2.825 -1.742 -0.468 RESID 116 (Q): 3.716 0.042 -0.613 -0.198 1.054 -0.282 RESID 117 (N): 2.506 0.089 -0.993 -1.194 0.041 0.123 RESID 118 (N): 0.611 0.020 -1.419 -1.349 -0.026 0.236 RESID 119 (A): -0.141 -0.033 1.660 0.653 1.813 -0.170 RESID 120 (K): 0.225 0.024 0.542 -1.064 0.625 0.356 RESID 121 (P): ----- 0.072 0.063 0.001 0.028 ----- RESID 122 (E): 6.011 0.177 0.932 -0.180 0.765 0.548 RESID 123 (Q): 2.526 0.058 0.172 -0.768 0.034 0.010 RESID 124 (K): 4.577 0.273 1.317 -0.775 1.856 0.385 RESID 125 (E): -0.854 0.011 -0.959 -0.900 -0.384 0.043 RESID 126 (G): 2.547 ----- -0.829 -1.195 ----- 0.222 RESID 127 (D): 0.306 0.036 1.583 0.275 -0.758 0.037 RESID 128 (T): -2.597 0.292 0.788 -0.698 1.445 0.018 RESID 129 (K): -1.347 -0.080 -0.134 0.418 -0.033 0.015 RESID 130 (D): -3.135 -0.034 -0.244 -0.069 0.034 -0.530 RESID 131 (K): 0.850 0.098 0.709 -0.115 2.077 0.099 RESID 132 (K): -1.422 -0.389 0.796 0.328 0.673 0.346 RESID 133 (D): -1.299 -0.004 0.533 0.542 -0.424 -0.218 RESID 134 (E): 1.043 0.089 0.101 0.161 0.553 0.310 RESID 135 (E): -1.172 -0.104 0.313 1.086 0.156 -0.150 RESID 136 (E): -0.853 0.248 1.282 0.249 0.257 -0.357 RESID 137 (D): -3.512 -0.111 0.935 0.179 0.194 -0.075 RESID 138 (M): -2.096 -0.359 0.779 0.673 -2.756 0.025 RESID 139 (S): -1.940 -0.187 1.194 0.027 0.149 -0.912 RESID 140 (L): 4.101 0.395 1.159 -0.052 1.976 0.458 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 125 Average Difference: 0.424 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 147 Average Difference: -0.030 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 137 Average Difference: -0.048 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 137 Average Difference: 0.033 +/- 0.890 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 127 Average Difference: -0.259 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 125 Average Difference: 0.007 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.882 -0.121 RESID 2 (N): C 174.709 174.709 174.977 -0.268 RESID 2 (N): CA 53.175 53.175 53.450 -0.275 RESID 2 (N): CB 38.867 38.867 40.398 -1.530 RESID 3 (A): N 124.754 124.754 123.393 1.361 RESID 3 (A): HA 4.324 4.324 3.931 0.393 RESID 3 (A): C 177.470 177.470 176.507 0.963 RESID 3 (A): CA 52.663 52.663 53.883 -1.220 RESID 3 (A): CB 19.151 19.151 18.067 1.084 RESID 3 (A): H 8.386 8.386 8.656 -0.270 RESID 4 (I): N 120.292 120.292 121.323 -1.031 RESID 4 (I): HA 4.113 4.113 4.101 0.012 RESID 4 (I): C 176.178 176.178 175.861 0.317 RESID 4 (I): CA 61.180 61.180 61.910 -0.730 RESID 4 (I): CB 38.334 38.334 38.310 0.024 RESID 4 (I): H 8.148 8.148 7.759 0.389 RESID 5 (L): N 126.295 126.295 127.867 -1.572 RESID 5 (L): HA 4.383 4.383 4.758 -0.375 RESID 5 (L): C 176.963 176.963 177.294 -0.331 RESID 5 (L): CA 55.147 55.147 52.956 2.191 RESID 5 (L): CB 42.287 42.287 45.885 -3.598 RESID 5 (L): H 8.244 8.244 7.935 0.309 RESID 6 (A): N 124.823 124.823 127.284 -2.461 RESID 6 (A): HA 4.375 4.375 4.256 0.119 RESID 6 (A): C 177.810 177.810 177.524 0.286 RESID 6 (A): CA 52.604 52.604 54.269 -1.665 RESID 6 (A): CB 19.279 19.279 18.848 0.431 RESID 6 (A): H 8.292 8.292 8.574 -0.282 RESID 7 (T): N 112.380 112.380 108.984 3.396 RESID 7 (T): HA 4.326 4.326 4.227 0.099 RESID 7 (T): C 174.508 174.508 174.749 -0.241 RESID 7 (T): CA 61.742 61.742 61.648 0.094 RESID 7 (T): CB 69.804 69.804 69.104 0.700 RESID 7 (T): H 8.009 8.009 7.437 0.572 RESID 8 (M): N 122.058 122.058 118.803 3.255 RESID 8 (M): HA 4.529 4.529 4.112 0.417 RESID 8 (M): C 175.564 175.564 175.131 0.433 RESID 8 (M): CA 55.501 55.501 55.524 -0.023 RESID 8 (M): CB 33.045 33.045 29.390 3.655 RESID 8 (M): H 8.274 8.274 7.905 0.369 RESID 9 (N): N 120.173 120.173 120.832 -0.659 RESID 9 (N): HA 4.723 4.723 4.922 -0.199 RESID 9 (N): C 174.505 174.505 173.677 0.828 RESID 9 (N): CA 53.376 53.376 52.893 0.483 RESID 9 (N): CB 38.973 38.973 40.619 -1.646 RESID 9 (N): H 8.463 8.463 8.097 0.366 RESID 10 (V): N 121.649 121.649 121.067 0.582 RESID 10 (V): HA 4.427 4.427 3.881 0.546 RESID 10 (V): C 174.237 174.237 174.207 0.030 RESID 10 (V): CA 59.809 59.809 63.017 -3.208 RESID 10 (V): CB 32.642 32.642 31.609 1.033 RESID 10 (V): H 8.124 8.124 8.714 -0.590 RESID 11 (P): HA 4.411 4.411 4.406 0.005 RESID 11 (P): C 176.429 176.429 176.411 0.018 RESID 11 (P): CA 63.129 63.129 63.110 0.019 RESID 11 (P): CB 32.099 32.099 31.790 0.309 RESID 12 (A): N 124.526 124.526 120.482 4.044 RESID 12 (A): HA 4.364 4.364 4.100 0.264 RESID 12 (A): C 177.884 177.884 176.718 1.166 RESID 12 (A): CA 52.258 52.258 51.931 0.327 RESID 12 (A): CB 19.434 19.434 18.488 0.946 RESID 12 (A): H 8.416 8.416 7.970 0.446 RESID 13 (G): N 108.168 108.168 111.265 -3.097 RESID 13 (G): C 171.855 171.855 172.674 -0.819 RESID 13 (G): CA 44.542 44.542 44.783 -0.241 RESID 13 (G): H 8.207 8.207 8.027 0.180 RESID 14 (P): HA 4.424 4.424 4.471 -0.047 RESID 14 (P): C 177.176 177.176 175.393 1.783 RESID 14 (P): CA 63.197 63.197 62.666 0.531 RESID 14 (P): CB 32.086 32.086 30.333 1.753 RESID 15 (A): N 124.413 124.413 123.415 0.998 RESID 15 (A): HA 4.350 4.350 4.620 -0.270 RESID 15 (A): C 178.388 178.388 176.166 2.222 RESID 15 (A): CA 52.684 52.684 52.655 0.029 RESID 15 (A): CB 19.033 19.033 20.606 -1.573 RESID 15 (A): H 8.519 8.519 7.495 1.024 RESID 16 (G): N 108.200 108.200 109.976 -1.776 RESID 16 (G): C 174.753 174.753 174.676 0.077 RESID 16 (G): CA 45.374 45.374 44.977 0.397 RESID 16 (G): H 8.379 8.379 7.990 0.389 RESID 17 (G): N 108.480 108.480 113.997 -5.517 RESID 17 (G): C 174.065 174.065 174.624 -0.559 RESID 17 (G): CA 45.173 45.173 44.988 0.185 RESID 17 (G): H 8.248 8.248 8.588 -0.340 RESID 18 (Q): N 119.688 119.688 118.181 1.507 RESID 18 (Q): HA 4.340 4.340 3.934 0.406 RESID 18 (Q): C 175.834 175.834 175.915 -0.081 RESID 18 (Q): CA 55.815 55.815 56.393 -0.578 RESID 18 (Q): CB 29.330 29.330 28.419 0.911 RESID 18 (Q): H 8.312 8.312 8.197 0.115 RESID 19 (Q): N 122.017 122.017 115.581 6.436 RESID 19 (Q): HA 4.375 4.375 3.964 0.411 RESID 19 (Q): C 175.785 175.785 175.593 0.192 RESID 19 (Q): CA 55.805 55.805 58.004 -2.199 RESID 19 (Q): CB 29.620 29.620 28.048 1.572 RESID 19 (Q): H 8.523 8.523 8.651 -0.128 RESID 20 (V): N 122.351 122.351 121.847 0.504 RESID 20 (V): HA 4.018 4.018 4.269 -0.251 RESID 20 (V): C 175.086 175.086 174.572 0.514 RESID 20 (V): CA 62.307 62.307 61.404 0.902 RESID 20 (V): CB 33.216 33.216 31.646 1.570 RESID 20 (V): H 8.348 8.348 8.070 0.278 RESID 21 (D): N 125.283 125.283 123.694 1.589 RESID 21 (D): HA 4.726 4.726 4.783 -0.057 RESID 21 (D): C 177.381 177.381 176.922 0.459 RESID 21 (D): CA 53.302 53.302 53.294 0.008 RESID 21 (D): CB 40.855 40.855 43.362 -2.507 RESID 21 (D): H 8.544 8.544 8.261 0.283 RESID 22 (L): N 126.531 126.531 125.191 1.340 RESID 22 (L): HA 4.066 4.066 4.197 -0.131 RESID 22 (L): C 178.265 178.265 177.879 0.386 RESID 22 (L): CA 57.590 57.590 57.761 -0.171 RESID 22 (L): CB 42.148 42.148 41.106 1.042 RESID 22 (L): H 8.787 8.787 8.750 0.037 RESID 23 (A): N 120.452 120.452 120.687 -0.235 RESID 23 (A): HA 4.194 4.194 4.779 -0.585 RESID 23 (A): C 178.142 178.142 179.490 -1.348 RESID 23 (A): CA 54.124 54.124 54.466 -0.342 RESID 23 (A): CB 18.156 18.156 19.132 -0.976 RESID 23 (A): H 8.513 8.513 7.932 0.581 RESID 24 (S): N 111.063 111.063 114.145 -3.082 RESID 24 (S): HA 4.339 4.339 4.355 -0.016 RESID 24 (S): C 174.286 174.286 175.919 -1.633 RESID 24 (S): CA 60.101 60.101 60.951 -0.850 RESID 24 (S): CB 63.638 63.638 63.534 0.104 RESID 24 (S): H 7.760 7.760 8.558 -0.798 RESID 25 (V): N 117.027 117.027 121.649 -4.622 RESID 25 (V): HA 4.326 4.326 4.019 0.307 RESID 25 (V): C 175.146 175.146 175.545 -0.399 RESID 25 (V): CA 62.787 62.787 63.748 -0.961 RESID 25 (V): CB 34.183 34.183 32.778 1.405 RESID 25 (V): H 7.313 7.313 7.623 -0.310 RESID 26 (L): N 121.654 121.654 121.424 0.230 RESID 26 (L): HA 4.463 4.463 4.622 -0.159 RESID 26 (L): C 173.820 173.820 175.399 -1.579 RESID 26 (L): CA 52.806 52.806 53.387 -0.581 RESID 26 (L): CB 39.543 39.543 41.646 -2.103 RESID 26 (L): H 8.334 8.334 8.140 0.194 RESID 27 (T): N 108.991 108.991 113.836 -4.845 RESID 27 (T): HA 4.633 4.633 5.108 -0.475 RESID 27 (T): C 173.967 173.967 174.169 -0.202 RESID 27 (T): CA 59.363 59.363 58.715 0.648 RESID 27 (T): CB 68.558 68.558 69.039 -0.481 RESID 27 (T): H 6.617 6.617 8.319 -1.702 RESID 28 (P): HA 3.716 3.716 3.493 0.223 RESID 28 (P): C 177.534 177.534 177.773 -0.239 RESID 28 (P): CA 66.107 66.107 65.007 1.100 RESID 28 (P): CB 31.698 31.698 31.023 0.675 RESID 29 (E): N 114.505 114.505 114.073 0.432 RESID 29 (E): HA 3.848 3.848 4.190 -0.342 RESID 29 (E): C 178.609 178.609 176.997 1.612 RESID 29 (E): CA 59.848 59.848 58.312 1.536 RESID 29 (E): CB 29.137 29.137 28.568 0.569 RESID 29 (E): H 8.330 8.330 8.220 0.110 RESID 30 (I): N 118.615 118.615 118.921 -0.306 RESID 30 (I): HA 3.818 3.818 3.915 -0.097 RESID 30 (I): C 177.209 177.209 177.349 -0.140 RESID 30 (I): CA 63.237 63.237 63.479 -0.242 RESID 30 (I): CB 38.696 38.696 38.631 0.065 RESID 30 (I): H 7.257 7.257 7.434 -0.177 RESID 31 (M): N 111.899 111.899 116.356 -4.457 RESID 31 (M): HA 4.534 4.534 4.331 0.203 RESID 31 (M): C 178.584 178.584 177.421 1.163 RESID 31 (M): CA 53.801 53.801 53.957 -0.156 RESID 31 (M): CB 30.620 30.620 30.876 -0.256 RESID 31 (M): H 8.206 8.206 8.102 0.104 RESID 32 (A): N 124.526 124.526 124.835 -0.309 RESID 32 (A): HA 4.092 4.092 4.120 -0.028 RESID 32 (A): C 175.174 175.174 176.649 -1.475 RESID 32 (A): CA 57.902 57.902 56.944 0.958 RESID 32 (A): CB 15.909 15.909 16.043 -0.134 RESID 32 (A): H 8.416 8.416 7.831 0.585 RESID 33 (P): HA 4.293 4.293 4.238 0.055 RESID 33 (P): C 178.002 178.002 177.366 0.636 RESID 33 (P): CA 65.300 65.300 65.058 0.242 RESID 33 (P): CB 31.202 31.202 31.128 0.074 RESID 34 (I): N 116.007 116.007 116.487 -0.480 RESID 34 (I): HA 3.098 3.098 2.969 0.129 RESID 34 (I): C 176.914 176.914 177.964 -1.050 RESID 34 (I): CA 64.231 64.231 64.302 -0.071 RESID 34 (I): CB 38.638 38.638 37.572 1.066 RESID 34 (I): H 6.426 6.426 7.460 -1.034 RESID 35 (L): N 113.851 113.851 118.341 -4.490 RESID 35 (L): HA 3.908 3.908 4.252 -0.344 RESID 35 (L): C 176.865 176.865 177.604 -0.739 RESID 35 (L): CA 56.152 56.152 56.315 -0.163 RESID 35 (L): CB 42.046 42.046 41.245 0.801 RESID 35 (L): H 8.135 8.135 8.088 0.047 RESID 36 (A): N 115.531 115.531 118.242 -2.711 RESID 36 (A): HA 4.010 4.010 4.241 -0.231 RESID 36 (A): C 176.497 176.497 176.861 -0.364 RESID 36 (A): CA 52.308 52.308 52.498 -0.190 RESID 36 (A): CB 19.114 19.114 19.253 -0.140 RESID 36 (A): H 7.340 7.340 7.204 0.136 RESID 37 (N): N 119.135 119.135 117.821 1.314 RESID 37 (N): HA 4.594 4.594 4.780 -0.186 RESID 37 (N): C 175.613 175.613 175.644 -0.031 RESID 37 (N): CA 54.564 54.564 52.156 2.408 RESID 37 (N): CB 40.740 40.740 39.658 1.082 RESID 37 (N): H 7.208 7.208 7.627 -0.419 RESID 38 (A): N 130.194 130.194 129.071 1.123 RESID 38 (A): HA 3.989 3.989 4.065 -0.076 RESID 38 (A): C 179.714 179.714 178.721 0.993 RESID 38 (A): CA 55.721 55.721 54.668 1.053 RESID 38 (A): CB 18.879 18.879 18.766 0.113 RESID 38 (A): H 9.169 9.169 9.015 0.154 RESID 39 (D): N 118.429 118.429 118.559 -0.130 RESID 39 (D): HA 4.529 4.529 4.449 0.080 RESID 39 (D): C 179.223 179.223 178.238 0.985 RESID 39 (D): CA 57.618 57.618 57.191 0.427 RESID 39 (D): CB 40.536 40.536 40.993 -0.457 RESID 39 (D): H 7.875 7.875 8.931 -1.056 RESID 40 (V): N 122.487 122.487 116.268 6.219 RESID 40 (V): HA 3.400 3.400 3.859 -0.459 RESID 40 (V): C 178.560 178.560 177.655 0.905 RESID 40 (V): CA 67.110 67.110 65.627 1.483 RESID 40 (V): CB 31.550 31.550 31.343 0.207 RESID 40 (V): H 8.553 8.553 7.497 1.056 RESID 41 (Q): N 117.346 117.346 120.256 -2.910 RESID 41 (Q): HA 3.679 3.679 4.010 -0.331 RESID 41 (Q): C 178.609 178.609 178.411 0.198 RESID 41 (Q): CA 61.220 61.220 59.405 1.815 RESID 41 (Q): CB 26.851 26.851 28.261 -1.409 RESID 41 (Q): H 8.682 8.682 7.757 0.925 RESID 42 (E): N 117.437 117.437 119.687 -2.250 RESID 42 (E): HA 4.058 4.058 4.126 -0.068 RESID 42 (E): C 178.683 178.683 178.228 0.455 RESID 42 (E): CA 59.653 59.653 59.285 0.368 RESID 42 (E): CB 29.668 29.668 29.504 0.164 RESID 42 (E): H 7.746 7.746 8.046 -0.300 RESID 43 (R): N 115.123 115.123 114.645 0.478 RESID 43 (R): HA 4.226 4.226 4.208 0.018 RESID 43 (R): C 176.890 176.890 177.829 -0.939 RESID 43 (R): CA 56.570 56.570 56.880 -0.310 RESID 43 (R): CB 30.047 30.047 30.028 0.019 RESID 43 (R): H 7.431 7.431 7.538 -0.107 RESID 44 (L): N 117.235 117.235 119.115 -1.880 RESID 44 (L): HA 4.442 4.442 4.388 0.054 RESID 44 (L): C 177.528 177.528 179.425 -1.897 RESID 44 (L): CA 56.133 56.133 56.311 -0.178 RESID 44 (L): CB 41.713 41.713 41.966 -0.253 RESID 44 (L): H 7.838 7.838 7.758 0.080 RESID 45 (L): N 118.929 118.929 121.115 -2.186 RESID 45 (L): HA 4.111 4.111 4.107 0.004 RESID 45 (L): C 175.956 175.956 176.938 -0.982 RESID 45 (L): CA 59.561 59.561 60.168 -0.607 RESID 45 (L): CB 40.081 40.081 39.024 1.057 RESID 45 (L): H 7.371 7.371 8.561 -1.190 RESID 46 (P): HA 4.218 4.218 4.130 0.088 RESID 46 (P): C 176.530 176.530 176.822 -0.292 RESID 46 (P): CA 65.055 65.055 65.013 0.042 RESID 46 (P): CB 30.885 30.885 31.074 -0.189 RESID 47 (Y): N 114.451 114.451 113.706 0.745 RESID 47 (Y): HA 4.403 4.403 4.629 -0.226 RESID 47 (Y): C 174.974 174.974 175.348 -0.374 RESID 47 (Y): CA 57.284 57.284 57.081 0.203 RESID 47 (Y): CB 38.288 38.288 38.882 -0.594 RESID 47 (Y): H 7.901 7.901 7.798 0.103 RESID 48 (L): N 124.290 124.290 124.175 0.115 RESID 48 (L): HA 4.643 4.643 4.329 0.314 RESID 48 (L): C 175.097 175.097 175.425 -0.328 RESID 48 (L): CA 53.350 53.350 53.411 -0.061 RESID 48 (L): CB 43.576 43.576 42.503 1.073 RESID 48 (L): H 7.524 7.524 7.276 0.248 RESID 49 (P): HA 4.412 4.412 4.626 -0.214 RESID 49 (P): C 176.351 176.351 176.237 0.114 RESID 49 (P): CA 62.669 62.669 62.230 0.439 RESID 49 (P): CB 32.153 32.153 32.701 -0.548 RESID 50 (S): N 115.906 115.906 118.804 -2.898 RESID 50 (S): HA 4.200 4.200 4.287 -0.087 RESID 50 (S): C 176.030 176.030 175.359 0.671 RESID 50 (S): CA 59.744 59.744 59.947 -0.203 RESID 50 (S): CB 63.201 63.201 63.048 0.153 RESID 50 (S): H 8.388 8.388 8.537 -0.149 RESID 51 (G): N 113.882 113.882 113.706 0.176 RESID 51 (G): C 174.139 174.139 174.185 -0.046 RESID 51 (G): CA 45.354 45.354 45.069 0.285 RESID 51 (G): H 8.752 8.752 8.681 0.071 RESID 52 (E): N 119.796 119.796 120.719 -0.923 RESID 52 (E): HA 4.580 4.580 4.769 -0.189 RESID 52 (E): C 175.171 175.171 175.212 -0.041 RESID 52 (E): CA 55.387 55.387 55.187 0.200 RESID 52 (E): CB 31.070 31.070 31.711 -0.641 RESID 52 (E): H 7.778 7.778 7.752 0.026 RESID 53 (S): N 114.056 114.056 115.480 -1.424 RESID 53 (S): HA 4.690 4.690 4.782 -0.092 RESID 53 (S): C 173.451 173.451 174.042 -0.591 RESID 53 (S): CA 57.553 57.553 57.316 0.237 RESID 53 (S): CB 65.558 65.558 65.698 -0.140 RESID 53 (S): H 8.476 8.476 8.370 0.106 RESID 54 (L): N 123.576 123.576 124.130 -0.554 RESID 54 (L): HA 4.688 4.688 4.720 -0.032 RESID 54 (L): C 174.999 174.999 174.853 0.146 RESID 54 (L): CA 52.525 52.525 52.793 -0.268 RESID 54 (L): CB 42.576 42.576 42.736 -0.160 RESID 54 (L): H 8.640 8.640 8.391 0.249 RESID 55 (P): HA 4.516 4.516 4.456 0.060 RESID 55 (P): C 175.771 175.771 177.302 -1.531 RESID 55 (P): CA 62.600 62.600 62.656 -0.056 RESID 55 (P): CB 32.288 32.288 32.480 -0.193 RESID 56 (Q): N 117.006 117.006 119.264 -2.258 RESID 56 (Q): HA 4.459 4.459 4.248 0.211 RESID 56 (Q): C 176.325 176.325 176.242 0.083 RESID 56 (Q): CA 56.637 56.637 57.601 -0.964 RESID 56 (Q): CB 31.129 31.129 28.882 2.247 RESID 56 (Q): H 8.720 8.720 8.735 -0.015 RESID 57 (T): N 107.255 107.255 108.572 -1.317 RESID 57 (T): HA 4.735 4.735 4.588 0.147 RESID 57 (T): C 174.409 174.409 175.139 -0.730 RESID 57 (T): CA 59.681 59.681 59.516 0.165 RESID 57 (T): CB 72.075 72.075 70.431 1.643 RESID 57 (T): H 7.515 7.515 7.598 -0.083 RESID 58 (A): N 125.331 125.331 126.757 -1.426 RESID 58 (A): HA 3.951 3.951 4.005 -0.054 RESID 58 (A): C 179.346 179.346 178.923 0.423 RESID 58 (A): CA 54.853 54.853 54.742 0.111 RESID 58 (A): CB 17.836 17.836 18.226 -0.390 RESID 58 (A): H 8.976 8.976 8.860 0.116 RESID 59 (D): N 116.879 116.879 117.486 -0.607 RESID 59 (D): HA 4.315 4.315 4.315 0.000 RESID 59 (D): C 177.921 177.921 178.365 -0.444 RESID 59 (D): CA 57.133 57.133 57.564 -0.431 RESID 59 (D): CB 41.049 41.049 40.253 0.796 RESID 59 (D): H 8.484 8.484 8.619 -0.135 RESID 60 (E): N 118.157 118.157 119.098 -0.941 RESID 60 (E): HA 4.146 4.146 4.143 0.003 RESID 60 (E): C 179.567 179.567 178.985 0.582 RESID 60 (E): CA 58.737 58.737 58.421 0.316 RESID 60 (E): CB 30.733 30.733 29.411 1.322 RESID 60 (E): H 7.737 7.737 7.497 0.240 RESID 61 (I): N 120.988 120.988 120.886 0.102 RESID 61 (I): HA 3.654 3.654 3.628 0.026 RESID 61 (I): C 175.907 175.907 177.865 -1.958 RESID 61 (I): CA 64.350 64.350 65.652 -1.302 RESID 61 (I): CB 37.263 37.263 37.596 -0.333 RESID 61 (I): H 7.948 7.948 8.156 -0.208 RESID 62 (Q): N 116.321 116.321 116.953 -0.632 RESID 62 (Q): HA 3.886 3.886 4.086 -0.200 RESID 62 (Q): C 177.135 177.135 177.451 -0.316 RESID 62 (Q): CA 58.441 58.441 57.607 0.834 RESID 62 (Q): CB 29.241 29.241 28.101 1.140 RESID 62 (Q): H 8.062 8.062 8.005 0.057 RESID 63 (N): N 113.530 113.530 117.334 -3.804 RESID 63 (N): HA 4.837 4.837 4.744 0.093 RESID 63 (N): C 176.423 176.423 176.925 -0.502 RESID 63 (N): CA 54.726 54.726 55.216 -0.490 RESID 63 (N): CB 40.231 40.231 39.156 1.075 RESID 63 (N): H 8.157 8.157 7.679 0.478 RESID 64 (T): N 112.828 112.828 115.567 -2.739 RESID 64 (T): HA 4.468 4.468 4.161 0.307 RESID 64 (T): C 174.900 174.900 175.014 -0.114 RESID 64 (T): CA 63.656 63.656 65.640 -1.984 RESID 64 (T): CB 70.069 70.069 69.687 0.382 RESID 64 (T): H 8.052 8.052 8.280 -0.228 RESID 65 (L): N 121.163 121.163 124.047 -2.884 RESID 65 (L): HA 4.452 4.452 4.529 -0.077 RESID 65 (L): C 177.970 177.970 175.088 2.882 RESID 65 (L): CA 55.758 55.758 54.305 1.453 RESID 65 (L): CB 41.971 41.971 41.295 0.676 RESID 65 (L): H 7.658 7.658 7.527 0.131 RESID 68 (P): HA 4.271 4.271 4.350 -0.079 RESID 68 (P): C 179.697 179.697 178.805 0.892 RESID 68 (P): CA 65.786 65.786 65.836 -0.050 RESID 68 (P): CB 31.335 31.335 31.838 -0.503 RESID 69 (Q): N 117.154 117.154 117.510 -0.356 RESID 69 (Q): HA 4.195 4.195 4.089 0.106 RESID 69 (Q): C 179.121 179.121 178.336 0.785 RESID 69 (Q): CA 58.598 58.598 58.822 -0.224 RESID 69 (Q): CB 29.159 29.159 27.609 1.550 RESID 69 (Q): H 7.567 7.567 8.747 -1.180 RESID 70 (F): N 123.399 123.399 120.570 2.829 RESID 70 (F): HA 4.164 4.164 4.245 -0.081 RESID 70 (F): C 176.816 176.816 176.943 -0.127 RESID 70 (F): CA 61.873 61.873 60.681 1.192 RESID 70 (F): CB 38.765 38.765 38.615 0.150 RESID 70 (F): H 8.952 8.952 7.983 0.969 RESID 71 (Q): N 117.543 117.543 117.538 0.005 RESID 71 (Q): HA 3.708 3.708 3.713 -0.005 RESID 71 (Q): C 179.444 179.444 178.597 0.847 RESID 71 (Q): CA 59.289 59.289 58.885 0.405 RESID 71 (Q): CB 27.736 27.736 28.508 -0.771 RESID 71 (Q): H 8.548 8.548 8.632 -0.084 RESID 72 (Q): N 119.855 119.855 119.816 0.039 RESID 72 (Q): HA 4.146 4.146 4.066 0.080 RESID 72 (Q): C 178.830 178.830 178.248 0.582 RESID 72 (Q): CA 59.117 59.117 58.763 0.354 RESID 72 (Q): CB 28.608 28.608 28.631 -0.023 RESID 72 (Q): H 7.924 7.924 7.789 0.135 RESID 73 (A): N 124.052 124.052 123.024 1.028 RESID 73 (A): HA 4.152 4.152 4.154 -0.002 RESID 73 (A): C 179.616 179.616 179.689 -0.073 RESID 73 (A): CA 55.371 55.371 54.908 0.463 RESID 73 (A): CB 16.831 16.831 18.543 -1.712 RESID 73 (A): H 7.947 7.947 8.258 -0.311 RESID 74 (L): N 117.950 117.950 118.362 -0.412 RESID 74 (L): HA 3.833 3.833 4.095 -0.262 RESID 74 (L): C 179.739 179.739 178.724 1.015 RESID 74 (L): CA 57.329 57.329 56.079 1.250 RESID 74 (L): CB 41.286 41.286 41.218 0.068 RESID 74 (L): H 8.414 8.414 8.350 0.064 RESID 75 (G): N 108.874 108.874 107.688 1.186 RESID 75 (G): C 176.939 176.939 175.705 1.234 RESID 75 (G): CA 47.108 47.108 47.294 -0.186 RESID 75 (G): H 8.131 8.131 7.885 0.246 RESID 76 (M): N 122.549 122.549 120.123 2.426 RESID 76 (M): HA 4.009 4.009 4.241 -0.232 RESID 76 (M): C 176.890 176.890 177.402 -0.512 RESID 76 (M): CA 59.240 59.240 58.573 0.667 RESID 76 (M): CB 33.773 33.773 32.340 1.433 RESID 76 (M): H 7.785 7.785 8.151 -0.366 RESID 77 (F): N 118.831 118.831 122.211 -3.380 RESID 77 (F): HA 3.748 3.748 3.995 -0.247 RESID 77 (F): C 175.883 175.883 177.095 -1.212 RESID 77 (F): CA 61.756 61.756 61.955 -0.198 RESID 77 (F): CB 39.119 39.119 39.083 0.036 RESID 77 (F): H 8.415 8.415 8.093 0.322 RESID 78 (S): N 114.446 114.446 115.377 -0.931 RESID 78 (S): HA 3.607 3.607 3.926 -0.319 RESID 78 (S): C 175.637 175.637 176.558 -0.921 RESID 78 (S): CA 61.685 61.685 61.852 -0.167 RESID 78 (S): CB 62.908 62.908 62.906 0.002 RESID 78 (S): H 8.789 8.789 8.512 0.277 RESID 79 (A): N 123.856 123.856 123.056 0.800 RESID 79 (A): HA 3.880 3.880 3.885 -0.005 RESID 79 (A): C 180.082 180.082 178.886 1.196 RESID 79 (A): CA 54.847 54.847 54.634 0.213 RESID 79 (A): CB 17.305 17.305 17.900 -0.595 RESID 79 (A): H 7.339 7.339 7.863 -0.524 RESID 80 (A): N 120.779 120.779 120.594 0.185 RESID 80 (A): HA 3.889 3.889 3.570 0.319 RESID 80 (A): C 180.696 180.696 179.013 1.683 RESID 80 (A): CA 54.375 54.375 54.358 0.017 RESID 80 (A): CB 18.152 18.152 18.255 -0.103 RESID 80 (A): H 7.615 7.615 7.625 -0.010 RESID 81 (L): N 122.379 122.379 119.840 2.539 RESID 81 (L): HA 3.652 3.652 3.718 -0.066 RESID 81 (L): C 180.942 180.942 179.083 1.859 RESID 81 (L): CA 57.263 57.263 57.368 -0.105 RESID 81 (L): CB 41.313 41.313 41.713 -0.400 RESID 81 (L): H 8.774 8.774 7.872 0.902 RESID 82 (A): N 122.212 122.212 120.656 1.556 RESID 82 (A): HA 4.329 4.329 4.109 0.220 RESID 82 (A): C 178.044 178.044 179.839 -1.795 RESID 82 (A): CA 54.089 54.089 54.504 -0.415 RESID 82 (A): CB 18.152 18.152 18.054 0.098 RESID 82 (A): H 8.244 8.244 8.370 -0.126 RESID 83 (S): N 110.518 110.518 113.597 -3.079 RESID 83 (S): HA 4.447 4.447 4.257 0.190 RESID 83 (S): C 175.760 175.760 175.614 0.146 RESID 83 (S): CA 59.827 59.827 59.522 0.305 RESID 83 (S): CB 64.836 64.836 63.236 1.600 RESID 83 (S): H 7.375 7.375 7.748 -0.373 RESID 84 (G): N 109.085 109.085 108.699 0.386 RESID 84 (G): C 176.374 176.374 176.145 0.229 RESID 84 (G): CA 46.059 46.059 45.787 0.272 RESID 84 (G): H 7.820 7.820 7.907 -0.087 RESID 85 (Q): N 116.221 116.221 119.747 -3.526 RESID 85 (Q): HA 4.237 4.237 4.149 0.088 RESID 85 (Q): C 176.693 176.693 175.898 0.795 RESID 85 (Q): CA 57.123 57.123 57.601 -0.478 RESID 85 (Q): CB 29.627 29.627 28.885 0.742 RESID 85 (Q): H 7.879 7.879 7.738 0.141 RESID 86 (L): N 114.634 114.634 118.468 -3.834 RESID 86 (L): HA 4.436 4.436 4.487 -0.051 RESID 86 (L): C 177.855 177.855 176.690 1.165 RESID 86 (L): CA 54.567 54.567 53.493 1.074 RESID 86 (L): CB 42.206 42.206 42.197 0.009 RESID 86 (L): H 8.193 8.193 7.262 0.931 RESID 87 (G): N 107.332 107.332 109.235 -1.903 RESID 87 (G): C 173.746 173.746 173.769 -0.023 RESID 87 (G): CA 49.321 49.321 47.443 1.878 RESID 87 (G): H 7.674 7.674 7.827 -0.153 RESID 88 (P): HA 4.450 4.450 4.274 0.176 RESID 88 (P): C 177.801 177.801 178.601 -0.800 RESID 88 (P): CA 64.842 64.842 65.231 -0.389 RESID 88 (P): CB 32.188 32.188 31.129 1.059 RESID 89 (L): N 114.355 114.355 117.079 -2.724 RESID 89 (L): HA 4.392 4.392 4.096 0.296 RESID 89 (L): C 178.461 178.461 179.174 -0.713 RESID 89 (L): CA 55.564 55.564 57.426 -1.862 RESID 89 (L): CB 42.794 42.794 41.179 1.615 RESID 89 (L): H 7.515 7.515 7.991 -0.476 RESID 90 (M): N 114.141 114.141 118.776 -4.635 RESID 90 (M): HA 4.957 4.957 4.639 0.318 RESID 90 (M): C 177.381 177.381 178.078 -0.697 RESID 90 (M): CA 55.778 55.778 56.272 -0.494 RESID 90 (M): CB 31.794 31.794 31.111 0.683 RESID 90 (M): H 7.795 7.795 8.228 -0.433 RESID 91 (C): N 116.330 116.330 118.593 -2.263 RESID 91 (C): HA 4.422 4.422 4.297 0.125 RESID 91 (C): C 175.932 175.932 177.219 -1.287 RESID 91 (C): CA 60.075 60.075 60.806 -0.730 RESID 91 (C): CB 27.156 27.156 26.969 0.187 RESID 91 (C): H 8.027 8.027 7.824 0.203 RESID 92 (Q): N 118.006 118.006 119.390 -1.384 RESID 92 (Q): HA 4.364 4.364 4.048 0.316 RESID 92 (Q): C 175.932 175.932 176.329 -0.397 RESID 92 (Q): CA 56.673 56.673 57.603 -0.930 RESID 92 (Q): CB 28.813 28.813 28.423 0.390 RESID 92 (Q): H 7.385 7.385 7.501 -0.116 RESID 93 (F): N 116.985 116.985 116.765 0.220 RESID 93 (F): HA 4.837 4.837 4.696 0.141 RESID 93 (F): C 175.465 175.465 176.065 -0.600 RESID 93 (F): CA 58.373 58.373 57.335 1.038 RESID 93 (F): CB 40.326 40.326 39.534 0.792 RESID 93 (F): H 7.549 7.549 7.341 0.208 RESID 94 (G): N 110.198 110.198 109.375 0.823 RESID 94 (G): C 174.728 174.728 174.944 -0.216 RESID 94 (G): CA 46.713 46.713 45.556 1.157 RESID 94 (G): H 8.394 8.394 7.526 0.868 RESID 95 (L): N 118.734 118.734 122.482 -3.748 RESID 95 (L): HA 4.481 4.481 4.615 -0.134 RESID 95 (L): C 173.992 173.992 175.516 -1.524 RESID 95 (L): CA 53.115 53.115 52.957 0.158 RESID 95 (L): CB 40.183 40.183 41.839 -1.656 RESID 95 (L): H 8.007 8.007 7.717 0.290 RESID 96 (P): HA 4.501 4.501 4.342 0.159 RESID 96 (P): C 177.779 177.779 177.777 0.002 RESID 96 (P): CA 62.721 62.721 63.303 -0.582 RESID 96 (P): CB 32.309 32.309 32.170 0.139 RESID 97 (A): N 128.262 128.262 126.601 1.661 RESID 97 (A): HA 4.014 4.014 3.953 0.061 RESID 97 (A): C 180.402 180.402 179.168 1.234 RESID 97 (A): CA 55.863 55.863 55.023 0.840 RESID 97 (A): CB 18.112 18.112 18.813 -0.701 RESID 97 (A): H 9.103 9.103 8.849 0.254 RESID 98 (E): N 116.009 116.009 119.420 -3.411 RESID 98 (E): HA 4.074 4.074 4.095 -0.021 RESID 98 (E): C 179.861 179.861 178.206 1.655 RESID 98 (E): CA 59.867 59.867 58.911 0.956 RESID 98 (E): CB 29.281 29.281 28.924 0.357 RESID 98 (E): H 9.711 9.711 8.485 1.226 RESID 99 (A): N 121.813 121.813 123.182 -1.369 RESID 99 (A): HA 4.001 4.001 4.186 -0.185 RESID 99 (A): C 178.535 178.535 179.823 -1.288 RESID 99 (A): CA 54.696 54.696 55.241 -0.545 RESID 99 (A): CB 18.322 18.322 18.238 0.084 RESID 99 (A): H 7.652 7.652 7.985 -0.333 RESID 100 (V): N 120.280 120.280 119.136 1.144 RESID 100 (V): HA 3.396 3.396 3.800 -0.404 RESID 100 (V): C 178.363 178.363 177.663 0.700 RESID 100 (V): CA 67.552 67.552 65.866 1.686 RESID 100 (V): CB 31.645 31.645 31.979 -0.334 RESID 100 (V): H 7.575 7.575 8.610 -1.035 RESID 101 (E): N 119.439 119.439 120.527 -1.088 RESID 101 (E): HA 4.195 4.195 4.021 0.174 RESID 101 (E): C 178.953 178.953 178.509 0.444 RESID 101 (E): CA 59.366 59.366 59.483 -0.117 RESID 101 (E): CB 29.160 29.160 29.238 -0.077 RESID 101 (E): H 8.321 8.321 8.324 -0.003 RESID 102 (A): N 120.423 120.423 121.547 -1.124 RESID 102 (A): HA 4.245 4.245 4.134 0.111 RESID 102 (A): C 180.156 180.156 179.687 0.469 RESID 102 (A): CA 55.210 55.210 55.086 0.124 RESID 102 (A): CB 18.152 18.152 18.150 0.002 RESID 102 (A): H 7.558 7.558 8.277 -0.719 RESID 103 (A): N 119.493 119.493 120.789 -1.296 RESID 103 (A): HA 3.903 3.903 3.855 0.048 RESID 103 (A): C 180.328 180.328 179.415 0.913 RESID 103 (A): CA 54.802 54.802 55.133 -0.331 RESID 103 (A): CB 18.123 18.123 18.164 -0.041 RESID 103 (A): H 8.425 8.425 8.558 -0.133 RESID 104 (N): N 119.350 119.350 115.569 3.781 RESID 104 (N): HA 4.583 4.583 4.491 0.092 RESID 104 (N): C 176.792 176.792 177.260 -0.468 RESID 104 (N): CA 56.005 56.005 55.552 0.453 RESID 104 (N): CB 38.334 38.334 38.870 -0.536 RESID 104 (N): H 8.401 8.401 7.906 0.495 RESID 105 (K): N 117.002 117.002 117.662 -0.660 RESID 105 (K): HA 4.360 4.360 4.184 0.176 RESID 105 (K): C 176.718 176.718 177.641 -0.923 RESID 105 (K): CA 56.252 56.252 56.569 -0.317 RESID 105 (K): CB 33.310 33.310 32.349 0.961 RESID 105 (K): H 7.657 7.657 8.145 -0.488 RESID 106 (G): N 108.960 108.960 108.576 0.384 RESID 106 (G): C 173.034 173.034 173.629 -0.595 RESID 106 (G): CA 46.114 46.114 44.907 1.207 RESID 106 (G): H 7.737 7.737 7.842 -0.105 RESID 107 (D): N 118.849 118.849 120.892 -2.043 RESID 107 (D): HA 4.749 4.749 4.995 -0.246 RESID 107 (D): C 175.318 175.318 176.863 -1.545 RESID 107 (D): CA 52.259 52.259 52.687 -0.428 RESID 107 (D): CB 42.032 42.032 41.687 0.345 RESID 107 (D): H 7.790 7.790 8.382 -0.592 RESID 108 (V): N 125.282 125.282 121.503 3.779 RESID 108 (V): HA 3.483 3.483 4.007 -0.524 RESID 108 (V): C 177.209 177.209 177.088 0.121 RESID 108 (V): CA 66.569 66.569 65.576 0.993 RESID 108 (V): CB 32.054 32.054 32.201 -0.147 RESID 108 (V): H 8.404 8.404 8.367 0.037 RESID 109 (E): N 120.548 120.548 121.111 -0.563 RESID 109 (E): HA 4.000 4.000 4.242 -0.242 RESID 109 (E): C 179.149 179.149 178.599 0.550 RESID 109 (E): CA 60.077 60.077 58.682 1.395 RESID 109 (E): CB 29.180 29.180 28.611 0.569 RESID 109 (E): H 8.308 8.308 8.192 0.116 RESID 110 (A): N 121.703 121.703 122.476 -0.773 RESID 110 (A): HA 4.088 4.088 4.143 -0.055 RESID 110 (A): C 180.402 180.402 179.359 1.043 RESID 110 (A): CA 54.343 54.343 54.850 -0.507 RESID 110 (A): CB 18.192 18.192 18.143 0.049 RESID 110 (A): H 8.186 8.186 9.032 -0.846 RESID 111 (F): N 122.282 122.282 120.622 1.660 RESID 111 (F): HA 3.808 3.808 4.097 -0.289 RESID 111 (F): C 175.613 175.613 176.816 -1.203 RESID 111 (F): CA 62.696 62.696 61.320 1.376 RESID 111 (F): CB 39.629 39.629 39.155 0.474 RESID 111 (F): H 8.368 8.368 8.046 0.322 RESID 112 (A): N 120.772 120.772 121.277 -0.505 RESID 112 (A): HA 3.758 3.758 3.752 0.006 RESID 112 (A): C 179.297 179.297 179.061 0.236 RESID 112 (A): CA 55.634 55.634 55.477 0.156 RESID 112 (A): CB 18.156 18.156 18.081 0.075 RESID 112 (A): H 8.527 8.527 8.565 -0.038 RESID 113 (K): N 116.702 116.702 119.306 -2.604 RESID 113 (K): HA 3.955 3.955 3.964 -0.009 RESID 113 (K): C 178.830 178.830 178.563 0.267 RESID 113 (K): CA 59.289 59.289 59.334 -0.045 RESID 113 (K): CB 32.260 32.260 32.510 -0.249 RESID 113 (K): H 8.104 8.104 7.994 0.110 RESID 114 (A): N 120.004 120.004 121.165 -1.161 RESID 114 (A): HA 4.100 4.100 3.978 0.122 RESID 114 (A): C 179.714 179.714 179.434 0.280 RESID 114 (A): CA 54.038 54.038 55.024 -0.986 RESID 114 (A): CB 18.533 18.533 18.424 0.109 RESID 114 (A): H 7.846 7.846 8.172 -0.326 RESID 115 (M): N 114.796 114.796 118.514 -3.718 RESID 115 (M): HA 4.413 4.413 3.903 0.510 RESID 115 (M): C 178.093 178.093 178.064 0.029 RESID 115 (M): CA 54.660 54.660 57.760 -3.100 RESID 115 (M): CB 29.704 29.704 32.088 -2.384 RESID 115 (M): H 7.505 7.505 8.278 -0.773 RESID 116 (Q): N 120.694 120.694 116.682 4.012 RESID 116 (Q): HA 4.112 4.112 4.010 0.102 RESID 116 (Q): C 176.939 176.939 177.579 -0.640 RESID 116 (Q): CA 57.802 57.802 58.202 -0.400 RESID 116 (Q): CB 29.204 29.204 28.094 1.110 RESID 116 (Q): H 7.888 7.888 8.154 -0.266 RESID 117 (N): N 117.693 117.693 114.522 3.171 RESID 117 (N): HA 4.647 4.647 4.593 0.054 RESID 117 (N): C 175.367 175.367 176.581 -1.214 RESID 117 (N): CA 53.878 53.878 54.824 -0.946 RESID 117 (N): CB 38.624 38.624 39.237 -0.613 RESID 117 (N): H 8.235 8.235 7.744 0.491 RESID 118 (N): N 118.439 118.439 117.945 0.494 RESID 118 (N): HA 4.716 4.716 4.731 -0.015 RESID 118 (N): C 174.385 174.385 175.889 -1.504 RESID 118 (N): CA 53.760 53.760 54.864 -1.104 RESID 118 (N): CB 39.669 39.669 39.706 -0.037 RESID 118 (N): H 7.934 7.934 8.112 -0.178 RESID 119 (A): N 123.366 123.366 124.123 -0.757 RESID 119 (A): HA 4.324 4.324 4.390 -0.066 RESID 119 (A): C 177.234 177.234 175.746 1.488 RESID 119 (A): CA 52.573 52.573 51.277 1.296 RESID 119 (A): CB 19.199 19.199 17.145 2.054 RESID 119 (A): H 7.889 7.889 7.875 0.014 RESID 120 (K): N 121.786 121.786 123.230 -1.444 RESID 120 (K): HA 4.600 4.600 4.817 -0.217 RESID 120 (K): C 174.483 174.483 175.531 -1.048 RESID 120 (K): CA 54.155 54.155 53.594 0.561 RESID 120 (K): CB 32.545 32.545 32.261 0.284 RESID 120 (K): H 8.212 8.212 7.528 0.684 RESID 121 (P): HA 4.423 4.423 4.327 0.096 RESID 121 (P): C 176.976 176.976 176.361 0.615 RESID 121 (P): CA 63.133 63.133 63.590 -0.457 RESID 121 (P): CB 32.061 32.061 31.884 0.177 RESID 122 (E): N 121.477 121.477 116.939 4.538 RESID 122 (E): HA 4.250 4.250 4.132 0.118 RESID 122 (E): C 176.423 176.423 175.951 0.472 RESID 122 (E): CA 56.702 56.702 56.892 -0.190 RESID 122 (E): CB 30.255 30.255 29.003 1.252 RESID 122 (E): H 8.624 8.624 8.185 0.439 RESID 123 (Q): N 122.463 122.463 120.791 1.672 RESID 123 (Q): HA 4.360 4.360 4.361 -0.001 RESID 123 (Q): C 175.637 175.637 177.130 -1.493 RESID 123 (Q): CA 55.728 55.728 57.858 -2.130 RESID 123 (Q): CB 29.638 29.638 29.277 0.361 RESID 123 (Q): H 8.476 8.476 8.425 0.051 RESID 124 (K): N 123.793 123.793 116.331 7.462 RESID 124 (K): HA 4.355 4.355 3.891 0.464 RESID 124 (K): C 176.497 176.497 176.409 0.088 RESID 124 (K): CA 56.221 56.221 58.570 -2.349 RESID 124 (K): CB 33.133 33.133 30.628 2.505 RESID 124 (K): H 8.484 8.484 8.382 0.102 RESID 125 (E): N 122.779 122.779 123.422 -0.643 RESID 125 (E): HA 4.270 4.270 4.214 0.056 RESID 125 (E): C 176.963 176.963 176.591 0.372 RESID 125 (E): CA 56.769 56.769 56.699 0.070 RESID 125 (E): CB 30.225 30.225 28.654 1.571 RESID 125 (E): H 8.588 8.588 8.173 0.415 RESID 126 (G): N 110.231 110.231 112.853 -2.622 RESID 126 (G): C 173.844 173.844 173.591 0.253 RESID 126 (G): CA 45.272 45.272 45.170 0.102 RESID 126 (G): H 8.502 8.502 8.340 0.162 RESID 127 (D): N 120.753 120.753 121.109 -0.356 RESID 127 (D): HA 4.692 4.692 4.780 -0.088 RESID 127 (D): C 176.718 176.718 176.108 0.610 RESID 127 (D): CA 54.349 54.349 53.936 0.413 RESID 127 (D): CB 41.333 41.333 42.111 -0.778 RESID 127 (D): H 8.285 8.285 8.123 0.162 RESID 128 (T): N 114.639 114.639 117.624 -2.985 RESID 128 (T): HA 4.312 4.312 4.035 0.277 RESID 128 (T): C 174.704 174.704 174.770 -0.066 RESID 128 (T): CA 62.087 62.087 63.368 -1.281 RESID 128 (T): CB 69.695 69.695 67.875 1.820 RESID 128 (T): H 8.192 8.192 8.553 -0.361 RESID 129 (K): N 123.646 123.646 124.603 -0.957 RESID 129 (K): HA 4.358 4.358 4.343 0.015 RESID 129 (K): C 176.251 176.251 175.812 0.439 RESID 129 (K): CA 56.548 56.548 55.816 0.732 RESID 129 (K): CB 32.900 32.900 30.984 1.916 RESID 129 (K): H 8.363 8.363 8.470 -0.107 RESID 130 (D): N 121.474 121.474 123.590 -2.116 RESID 130 (D): HA 4.572 4.572 4.549 0.023 RESID 130 (D): C 175.910 175.910 176.366 -0.456 RESID 130 (D): CA 54.343 54.343 55.964 -1.621 RESID 130 (D): CB 41.276 41.276 41.520 -0.244 RESID 130 (D): H 8.368 8.368 8.344 0.024 RESID 131 (K): N 121.960 121.960 118.256 3.704 RESID 131 (K): HA 4.309 4.309 4.499 -0.190 RESID 131 (K): C 176.423 176.423 174.942 1.481 RESID 131 (K): CA 56.267 56.267 55.542 0.725 RESID 131 (K): CB 33.002 33.002 34.651 -1.649 RESID 131 (K): H 8.180 8.180 8.252 -0.072 RESID 132 (K): N 123.479 123.479 119.707 3.772 RESID 132 (K): HA 4.347 4.347 4.460 -0.113 RESID 132 (K): C 176.399 176.399 176.507 -0.108 RESID 132 (K): CA 56.221 56.221 55.271 0.950 RESID 132 (K): CB 32.979 32.979 33.970 -0.991 RESID 132 (K): H 8.473 8.473 8.302 0.171 RESID 133 (D): N 121.882 121.882 120.754 1.128 RESID 133 (D): HA 4.597 4.597 4.636 -0.039 RESID 133 (D): C 176.234 176.234 176.380 -0.146 RESID 133 (D): CA 54.766 54.766 56.021 -1.255 RESID 133 (D): CB 41.095 41.095 41.468 -0.373 RESID 133 (D): H 8.434 8.434 8.419 0.015 RESID 134 (E): N 120.653 120.653 117.690 2.963 RESID 134 (E): HA 4.304 4.304 4.459 -0.155 RESID 134 (E): C 176.448 176.448 174.936 1.512 RESID 134 (E): CA 56.717 56.717 55.710 1.007 RESID 134 (E): CB 30.281 30.281 32.313 -2.032 RESID 134 (E): H 8.371 8.371 7.732 0.639 RESID 135 (E): N 121.474 121.474 119.901 1.573 RESID 135 (E): HA 4.309 4.309 4.313 -0.004 RESID 135 (E): C 176.521 176.521 175.145 1.376 RESID 135 (E): CA 56.648 56.648 56.874 -0.226 RESID 135 (E): CB 30.298 30.298 30.284 0.014 RESID 135 (E): H 8.381 8.381 8.482 -0.101 RESID 136 (E): N 122.057 122.057 116.538 5.519 RESID 136 (E): HA 4.269 4.269 4.417 -0.148 RESID 136 (E): C 176.079 176.079 174.295 1.784 RESID 136 (E): CA 56.562 56.562 55.374 1.188 RESID 136 (E): CB 30.563 30.563 31.001 -0.438 RESID 136 (E): H 8.386 8.386 7.695 0.691 RESID 137 (D): N 121.857 121.857 120.599 1.258 RESID 137 (D): HA 4.609 4.609 4.886 -0.277 RESID 137 (D): C 176.251 176.251 175.959 0.292 RESID 137 (D): CA 54.317 54.317 53.462 0.855 RESID 137 (D): CB 41.101 41.101 41.587 -0.486 RESID 137 (D): H 8.446 8.446 8.531 -0.085 RESID 138 (M): N 121.949 121.949 122.701 -0.752 RESID 138 (M): HA 4.529 4.529 4.525 0.004 RESID 138 (M): C 176.262 176.262 176.604 -0.342 RESID 138 (M): CA 55.436 55.436 56.280 -0.844 RESID 138 (M): CB 32.717 32.717 32.220 0.497 RESID 138 (M): H 8.369 8.369 8.692 -0.323 RESID 139 (S): N 117.507 117.507 115.693 1.814 RESID 139 (S): HA 4.410 4.410 4.511 -0.101 RESID 139 (S): C 174.483 174.483 174.868 -0.385 RESID 139 (S): CA 58.694 58.694 59.848 -1.154 RESID 139 (S): CB 63.743 63.743 64.952 -1.209 RESID 139 (S): H 8.448 8.448 8.490 -0.042 RESID 140 (L): N 124.863 124.863 119.779 5.084 RESID 140 (L): HA 4.417 4.417 4.751 -0.334 RESID 140 (L): C 176.300 176.300 174.858 1.442 RESID 140 (L): CA 55.087 55.087 54.158 0.929 RESID 140 (L): CB 42.337 42.337 42.774 -0.437 RESID 140 (L): H 8.322 8.322 8.440 -0.118 N HA C CA CB H RESID 3 (A): 1.361 0.393 0.963 -1.220 1.084 -0.270 RESID 4 (I): -1.031 0.012 0.317 -0.730 0.024 0.389 RESID 5 (L): -1.572 -0.375 -0.331 2.191 -3.598 0.309 RESID 6 (A): -2.461 0.119 0.286 -1.665 0.431 -0.282 RESID 7 (T): 3.396 0.099 -0.241 0.094 0.700 0.572 RESID 8 (M): 3.255 0.417 0.433 -0.023 3.655 0.369 RESID 9 (N): -0.659 -0.199 0.828 0.483 -1.646 0.366 RESID 10 (V): 0.582 0.546 0.030 -3.208 1.033 -0.590 RESID 11 (P): ----- 0.005 0.018 0.019 0.309 ----- RESID 12 (A): 4.044 0.264 1.166 0.327 0.946 0.446 RESID 13 (G): -3.097 ----- -0.819 -0.241 ----- 0.180 RESID 14 (P): ----- -0.047 1.783 0.531 1.753 ----- RESID 15 (A): 0.998 -0.270 2.222 0.029 -1.573 1.024 RESID 16 (G): -1.776 ----- 0.077 0.397 ----- 0.389 RESID 17 (G): -5.517 ----- -0.559 0.185 ----- -0.340 RESID 18 (Q): 1.507 0.406 -0.081 -0.578 0.911 0.115 RESID 19 (Q): 6.436 0.411 0.192 -2.199 1.572 -0.128 RESID 20 (V): 0.504 -0.251 0.514 0.902 1.570 0.278 RESID 21 (D): 1.589 -0.057 0.459 0.008 -2.507 0.283 RESID 22 (L): 1.340 -0.131 0.386 -0.171 1.042 0.037 RESID 23 (A): -0.235 -0.585 -1.348 -0.342 -0.976 0.581 RESID 24 (S): -3.082 -0.016 -1.633 -0.850 0.104 -0.798 RESID 25 (V): -4.622 0.307 -0.399 -0.961 1.405 -0.310 RESID 26 (L): 0.230 -0.159 -1.579 -0.581 -2.103 0.194 RESID 27 (T): -4.845 -0.475 -0.202 0.648 -0.481 -1.702 RESID 28 (P): ----- 0.223 -0.239 1.100 0.675 ----- RESID 29 (E): 0.432 -0.342 1.612 1.536 0.569 0.110 RESID 30 (I): -0.306 -0.097 -0.140 -0.242 0.065 -0.177 RESID 31 (M): -4.457 0.203 1.163 -0.156 -0.256 0.104 RESID 32 (A): -0.309 -0.028 -1.475 0.958 -0.134 0.585 RESID 33 (P): ----- 0.055 0.636 0.242 0.074 ----- RESID 34 (I): -0.480 0.129 -1.050 -0.071 1.066 -1.034 RESID 35 (L): -4.490 -0.344 -0.739 -0.163 0.801 0.047 RESID 36 (A): -2.711 -0.231 -0.364 -0.190 -0.140 0.136 RESID 37 (N): 1.314 -0.186 -0.031 2.408 1.082 -0.419 RESID 38 (A): 1.123 -0.076 0.993 1.053 0.113 0.154 RESID 39 (D): -0.130 0.080 0.985 0.427 -0.457 -1.056 RESID 40 (V): 6.219 -0.459 0.905 1.483 0.207 1.056 RESID 41 (Q): -2.910 -0.331 0.198 1.815 -1.409 0.925 RESID 42 (E): -2.250 -0.068 0.455 0.368 0.164 -0.300 RESID 43 (R): 0.478 0.018 -0.939 -0.310 0.019 -0.107 RESID 44 (L): -1.880 0.054 -1.897 -0.178 -0.253 0.080 RESID 45 (L): -2.186 0.004 -0.982 -0.607 1.057 -1.190 RESID 46 (P): ----- 0.088 -0.292 0.042 -0.189 ----- RESID 47 (Y): 0.745 -0.226 -0.374 0.203 -0.594 0.103 RESID 48 (L): 0.115 0.314 -0.328 -0.061 1.073 0.248 RESID 49 (P): ----- -0.214 0.114 0.439 -0.548 ----- RESID 50 (S): -2.898 -0.087 0.671 -0.203 0.153 -0.149 RESID 51 (G): 0.176 ----- -0.046 0.285 ----- 0.071 RESID 52 (E): -0.923 -0.189 -0.041 0.200 -0.641 0.026 RESID 53 (S): -1.424 -0.092 -0.591 0.237 -0.140 0.106 RESID 54 (L): -0.554 -0.032 0.146 -0.268 -0.160 0.249 RESID 55 (P): ----- 0.060 -1.531 -0.056 -0.193 ----- RESID 56 (Q): -2.258 0.211 0.083 -0.964 2.247 -0.015 RESID 57 (T): -1.317 0.147 -0.730 0.165 1.643 -0.083 RESID 58 (A): -1.426 -0.054 0.423 0.111 -0.390 0.116 RESID 59 (D): -0.607 0.000 -0.444 -0.431 0.796 -0.135 RESID 60 (E): -0.941 0.003 0.582 0.316 1.322 0.240 RESID 61 (I): 0.102 0.026 -1.958 -1.302 -0.333 -0.208 RESID 62 (Q): -0.632 -0.200 -0.316 0.834 1.140 0.057 RESID 63 (N): -3.804 0.093 -0.502 -0.490 1.075 0.478 RESID 64 (T): -2.739 0.307 -0.114 -1.984 0.382 -0.228 RESID 65 (L): -2.884 -0.077 2.882 1.453 0.676 0.131 RESID 68 (P): ----- -0.079 0.892 -0.050 -0.503 ----- RESID 69 (Q): -0.356 0.106 0.785 -0.224 1.550 -1.180 RESID 70 (F): 2.829 -0.081 -0.127 1.192 0.150 0.969 RESID 71 (Q): 0.005 -0.005 0.847 0.405 -0.771 -0.084 RESID 72 (Q): 0.039 0.080 0.582 0.354 -0.023 0.135 RESID 73 (A): 1.028 -0.002 -0.073 0.463 -1.712 -0.311 RESID 74 (L): -0.412 -0.262 1.015 1.250 0.068 0.064 RESID 75 (G): 1.186 ----- 1.234 -0.186 ----- 0.246 RESID 76 (M): 2.426 -0.232 -0.512 0.667 1.433 -0.366 RESID 77 (F): -3.380 -0.247 -1.212 -0.198 0.036 0.322 RESID 78 (S): -0.931 -0.319 -0.921 -0.167 0.002 0.277 RESID 79 (A): 0.800 -0.005 1.196 0.213 -0.595 -0.524 RESID 80 (A): 0.185 0.319 1.683 0.017 -0.103 -0.010 RESID 81 (L): 2.539 -0.066 1.859 -0.105 -0.400 0.902 RESID 82 (A): 1.556 0.220 -1.795 -0.415 0.098 -0.126 RESID 83 (S): -3.079 0.190 0.146 0.305 1.600 -0.373 RESID 84 (G): 0.386 ----- 0.229 0.272 ----- -0.087 RESID 85 (Q): -3.526 0.088 0.795 -0.478 0.742 0.141 RESID 86 (L): -3.834 -0.051 1.165 1.074 0.009 0.931 RESID 87 (G): -1.903 ----- -0.023 1.878 ----- -0.153 RESID 88 (P): ----- 0.176 -0.800 -0.389 1.059 ----- RESID 89 (L): -2.724 0.296 -0.713 -1.862 1.615 -0.476 RESID 90 (M): -4.635 0.318 -0.697 -0.494 0.683 -0.433 RESID 91 (C): -2.263 0.125 -1.287 -0.730 0.187 0.203 RESID 92 (Q): -1.384 0.316 -0.397 -0.930 0.390 -0.116 RESID 93 (F): 0.220 0.141 -0.600 1.038 0.792 0.208 RESID 94 (G): 0.823 ----- -0.216 1.157 ----- 0.868 RESID 95 (L): -3.748 -0.134 -1.524 0.158 -1.656 0.290 RESID 96 (P): ----- 0.159 0.002 -0.582 0.139 ----- RESID 97 (A): 1.661 0.061 1.234 0.840 -0.701 0.254 RESID 98 (E): -3.411 -0.021 1.655 0.956 0.357 1.226 RESID 99 (A): -1.369 -0.185 -1.288 -0.545 0.084 -0.333 RESID 100 (V): 1.144 -0.404 0.700 1.686 -0.334 -1.035 RESID 101 (E): -1.088 0.174 0.444 -0.117 -0.077 -0.003 RESID 102 (A): -1.124 0.111 0.469 0.124 0.002 -0.719 RESID 103 (A): -1.296 0.048 0.913 -0.331 -0.041 -0.133 RESID 104 (N): 3.781 0.092 -0.468 0.453 -0.536 0.495 RESID 105 (K): -0.660 0.176 -0.923 -0.317 0.961 -0.488 RESID 106 (G): 0.384 ----- -0.595 1.207 ----- -0.105 RESID 107 (D): -2.043 -0.246 -1.545 -0.428 0.345 -0.592 RESID 108 (V): 3.779 -0.524 0.121 0.993 -0.147 0.037 RESID 109 (E): -0.563 -0.242 0.550 1.395 0.569 0.116 RESID 110 (A): -0.773 -0.055 1.043 -0.507 0.049 -0.846 RESID 111 (F): 1.660 -0.289 -1.203 1.376 0.474 0.322 RESID 112 (A): -0.505 0.006 0.236 0.156 0.075 -0.038 RESID 113 (K): -2.604 -0.009 0.267 -0.045 -0.249 0.110 RESID 114 (A): -1.161 0.122 0.280 -0.986 0.109 -0.326 RESID 115 (M): -3.718 0.510 0.029 -3.100 -2.384 -0.773 RESID 116 (Q): 4.012 0.102 -0.640 -0.400 1.110 -0.266 RESID 117 (N): 3.171 0.054 -1.214 -0.946 -0.613 0.491 RESID 118 (N): 0.494 -0.015 -1.504 -1.104 -0.037 -0.178 RESID 119 (A): -0.757 -0.066 1.488 1.296 2.054 0.014 RESID 120 (K): -1.444 -0.217 -1.048 0.561 0.284 0.684 RESID 121 (P): ----- 0.096 0.615 -0.457 0.177 ----- RESID 122 (E): 4.538 0.118 0.472 -0.190 1.252 0.439 RESID 123 (Q): 1.672 -0.001 -1.493 -2.130 0.361 0.051 RESID 124 (K): 7.462 0.464 0.088 -2.349 2.505 0.102 RESID 125 (E): -0.643 0.056 0.372 0.070 1.571 0.415 RESID 126 (G): -2.622 ----- 0.253 0.102 ----- 0.162 RESID 127 (D): -0.356 -0.088 0.610 0.413 -0.778 0.162 RESID 128 (T): -2.985 0.277 -0.066 -1.281 1.820 -0.361 RESID 129 (K): -0.957 0.015 0.439 0.732 1.916 -0.107 RESID 130 (D): -2.116 0.023 -0.456 -1.621 -0.244 0.024 RESID 131 (K): 3.704 -0.190 1.481 0.725 -1.649 -0.072 RESID 132 (K): 3.772 -0.113 -0.108 0.950 -0.991 0.171 RESID 133 (D): 1.128 -0.039 -0.146 -1.255 -0.373 0.015 RESID 134 (E): 2.963 -0.155 1.512 1.007 -2.032 0.639 RESID 135 (E): 1.573 -0.004 1.376 -0.226 0.014 -0.101 RESID 136 (E): 5.519 -0.148 1.784 1.188 -0.438 0.691 RESID 137 (D): 1.258 -0.277 0.292 0.855 -0.486 -0.085 RESID 138 (M): -0.752 0.004 -0.342 -0.844 0.497 -0.323 RESID 139 (S): 1.814 -0.101 -0.385 -1.154 -1.209 -0.042 RESID 140 (L): 5.084 -0.334 1.442 0.929 -0.437 -0.118 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 125 Average Difference: 0.224 +/- 2.538 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 147 Average Difference: -0.018 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 137 Average Difference: -0.053 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.961 ppm Count: 137 Average Difference: -0.015 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.076 ppm Count: 127 Average Difference: -0.160 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 125 Average Difference: -0.015 +/- 0.479 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.945 -0.184 RESID 2 (N): C 174.709 174.709 174.861 -0.152 RESID 2 (N): CA 53.175 53.175 53.578 -0.403 RESID 2 (N): CB 38.867 38.867 39.608 -0.741 RESID 3 (A): N 124.754 124.754 127.526 -2.772 RESID 3 (A): HA 4.324 4.324 4.495 -0.171 RESID 3 (A): C 177.470 177.470 177.473 -0.003 RESID 3 (A): CA 52.663 52.663 51.927 0.736 RESID 3 (A): CB 19.151 19.151 19.738 -0.587 RESID 3 (A): H 8.386 8.386 8.815 -0.429 RESID 4 (I): N 120.292 120.292 122.343 -2.051 RESID 4 (I): HA 4.113 4.113 3.999 0.114 RESID 4 (I): C 176.178 176.178 174.620 1.558 RESID 4 (I): CA 61.180 61.180 61.804 -0.624 RESID 4 (I): CB 38.334 38.334 36.691 1.643 RESID 4 (I): H 8.148 8.148 8.008 0.140 RESID 5 (L): N 126.295 126.295 128.330 -2.035 RESID 5 (L): HA 4.383 4.383 4.669 -0.286 RESID 5 (L): C 176.963 176.963 175.204 1.759 RESID 5 (L): CA 55.147 55.147 54.145 1.002 RESID 5 (L): CB 42.287 42.287 44.141 -1.854 RESID 5 (L): H 8.244 8.244 7.722 0.522 RESID 6 (A): N 124.823 124.823 128.400 -3.577 RESID 6 (A): HA 4.375 4.375 4.601 -0.226 RESID 6 (A): C 177.810 177.810 176.925 0.885 RESID 6 (A): CA 52.604 52.604 52.183 0.421 RESID 6 (A): CB 19.279 19.279 20.441 -1.161 RESID 6 (A): H 8.292 8.292 9.020 -0.728 RESID 7 (T): N 112.380 112.380 111.399 0.981 RESID 7 (T): HA 4.326 4.326 4.310 0.016 RESID 7 (T): C 174.508 174.508 173.355 1.153 RESID 7 (T): CA 61.742 61.742 61.597 0.145 RESID 7 (T): CB 69.804 69.804 69.403 0.400 RESID 7 (T): H 8.009 8.009 7.618 0.391 RESID 8 (M): N 122.058 122.058 122.184 -0.126 RESID 8 (M): HA 4.529 4.529 4.483 0.046 RESID 8 (M): C 175.564 175.564 174.876 0.688 RESID 8 (M): CA 55.501 55.501 55.836 -0.335 RESID 8 (M): CB 33.045 33.045 31.669 1.376 RESID 8 (M): H 8.274 8.274 8.309 -0.035 RESID 9 (N): N 120.173 120.173 120.295 -0.122 RESID 9 (N): HA 4.723 4.723 4.796 -0.073 RESID 9 (N): C 174.505 174.505 172.933 1.572 RESID 9 (N): CA 53.376 53.376 53.430 -0.054 RESID 9 (N): CB 38.973 38.973 41.789 -2.816 RESID 9 (N): H 8.463 8.463 8.183 0.280 RESID 10 (V): N 121.649 121.649 121.162 0.487 RESID 10 (V): HA 4.427 4.427 4.597 -0.170 RESID 10 (V): C 174.237 174.237 174.672 -0.435 RESID 10 (V): CA 59.809 59.809 59.653 0.156 RESID 10 (V): CB 32.642 32.642 32.300 0.342 RESID 10 (V): H 8.124 8.124 8.475 -0.351 RESID 11 (P): HA 4.411 4.411 4.460 -0.049 RESID 11 (P): C 176.429 176.429 176.486 -0.057 RESID 11 (P): CA 63.129 63.129 63.499 -0.370 RESID 11 (P): CB 32.099 32.099 32.172 -0.073 RESID 12 (A): N 124.526 124.526 121.942 2.584 RESID 12 (A): HA 4.364 4.364 4.500 -0.136 RESID 12 (A): C 177.884 177.884 176.998 0.886 RESID 12 (A): CA 52.258 52.258 51.394 0.864 RESID 12 (A): CB 19.434 19.434 18.651 0.783 RESID 12 (A): H 8.416 8.416 7.666 0.750 RESID 13 (G): N 108.168 108.168 112.499 -4.331 RESID 13 (G): C 171.855 171.855 173.301 -1.446 RESID 13 (G): CA 44.542 44.542 44.425 0.117 RESID 13 (G): H 8.207 8.207 8.134 0.073 RESID 14 (P): HA 4.424 4.424 4.292 0.132 RESID 14 (P): C 177.176 177.176 176.671 0.505 RESID 14 (P): CA 63.197 63.197 63.484 -0.287 RESID 14 (P): CB 32.086 32.086 31.794 0.292 RESID 15 (A): N 124.413 124.413 118.657 5.756 RESID 15 (A): HA 4.350 4.350 4.098 0.252 RESID 15 (A): C 178.388 178.388 176.952 1.436 RESID 15 (A): CA 52.684 52.684 52.049 0.635 RESID 15 (A): CB 19.033 19.033 17.572 1.462 RESID 15 (A): H 8.519 8.519 8.122 0.397 RESID 16 (G): N 108.200 108.200 105.287 2.913 RESID 16 (G): C 174.753 174.753 174.297 0.456 RESID 16 (G): CA 45.374 45.374 43.990 1.384 RESID 16 (G): H 8.379 8.379 7.935 0.444 RESID 17 (G): N 108.480 108.480 109.980 -1.500 RESID 17 (G): C 174.065 174.065 173.886 0.179 RESID 17 (G): CA 45.173 45.173 44.659 0.514 RESID 17 (G): H 8.248 8.248 8.100 0.148 RESID 18 (Q): N 119.688 119.688 121.652 -1.964 RESID 18 (Q): HA 4.340 4.340 3.751 0.589 RESID 18 (Q): C 175.834 175.834 176.117 -0.283 RESID 18 (Q): CA 55.815 55.815 58.791 -2.976 RESID 18 (Q): CB 29.330 29.330 27.105 2.225 RESID 18 (Q): H 8.312 8.312 8.137 0.175 RESID 19 (Q): N 122.017 122.017 117.970 4.047 RESID 19 (Q): HA 4.375 4.375 4.522 -0.147 RESID 19 (Q): C 175.785 175.785 175.514 0.271 RESID 19 (Q): CA 55.805 55.805 54.996 0.809 RESID 19 (Q): CB 29.620 29.620 30.834 -1.214 RESID 19 (Q): H 8.523 8.523 8.211 0.312 RESID 20 (V): N 122.351 122.351 123.747 -1.396 RESID 20 (V): HA 4.018 4.018 3.905 0.113 RESID 20 (V): C 175.086 175.086 174.658 0.428 RESID 20 (V): CA 62.307 62.307 62.891 -0.584 RESID 20 (V): CB 33.216 33.216 31.488 1.728 RESID 20 (V): H 8.348 8.348 8.174 0.174 RESID 21 (D): N 125.283 125.283 128.349 -3.066 RESID 21 (D): HA 4.726 4.726 4.666 0.060 RESID 21 (D): C 177.381 177.381 176.854 0.527 RESID 21 (D): CA 53.302 53.302 54.056 -0.754 RESID 21 (D): CB 40.855 40.855 42.449 -1.594 RESID 21 (D): H 8.544 8.544 8.169 0.375 RESID 22 (L): N 126.531 126.531 124.559 1.972 RESID 22 (L): HA 4.066 4.066 4.110 -0.044 RESID 22 (L): C 178.265 178.265 177.855 0.410 RESID 22 (L): CA 57.590 57.590 57.573 0.017 RESID 22 (L): CB 42.148 42.148 40.790 1.358 RESID 22 (L): H 8.787 8.787 8.601 0.186 RESID 23 (A): N 120.452 120.452 119.968 0.484 RESID 23 (A): HA 4.194 4.194 4.908 -0.714 RESID 23 (A): C 178.142 178.142 179.208 -1.066 RESID 23 (A): CA 54.124 54.124 53.566 0.557 RESID 23 (A): CB 18.156 18.156 18.635 -0.479 RESID 23 (A): H 8.513 8.513 7.978 0.535 RESID 24 (S): N 111.063 111.063 113.274 -2.211 RESID 24 (S): HA 4.339 4.339 4.414 -0.075 RESID 24 (S): C 174.286 174.286 175.541 -1.255 RESID 24 (S): CA 60.101 60.101 60.622 -0.521 RESID 24 (S): CB 63.638 63.638 63.619 0.019 RESID 24 (S): H 7.760 7.760 7.992 -0.232 RESID 25 (V): N 117.027 117.027 120.051 -3.024 RESID 25 (V): HA 4.326 4.326 4.162 0.164 RESID 25 (V): C 175.146 175.146 175.091 0.055 RESID 25 (V): CA 62.787 62.787 62.933 -0.146 RESID 25 (V): CB 34.183 34.183 33.519 0.664 RESID 25 (V): H 7.313 7.313 7.312 0.001 RESID 26 (L): N 121.654 121.654 122.341 -0.687 RESID 26 (L): HA 4.463 4.463 4.552 -0.089 RESID 26 (L): C 173.820 173.820 175.622 -1.802 RESID 26 (L): CA 52.806 52.806 54.041 -1.236 RESID 26 (L): CB 39.543 39.543 42.542 -2.999 RESID 26 (L): H 8.334 8.334 8.302 0.032 RESID 27 (T): N 108.991 108.991 114.099 -5.108 RESID 27 (T): HA 4.633 4.633 4.798 -0.165 RESID 27 (T): C 173.967 173.967 173.626 0.341 RESID 27 (T): CA 59.363 59.363 58.720 0.643 RESID 27 (T): CB 68.558 68.558 68.997 -0.439 RESID 27 (T): H 6.617 6.617 8.393 -1.776 RESID 28 (P): HA 3.716 3.716 4.042 -0.326 RESID 28 (P): C 177.534 177.534 177.672 -0.138 RESID 28 (P): CA 66.107 66.107 65.560 0.547 RESID 28 (P): CB 31.698 31.698 31.310 0.388 RESID 29 (E): N 114.505 114.505 116.324 -1.819 RESID 29 (E): HA 3.848 3.848 4.042 -0.194 RESID 29 (E): C 178.609 178.609 178.277 0.332 RESID 29 (E): CA 59.848 59.848 58.828 1.020 RESID 29 (E): CB 29.137 29.137 27.880 1.257 RESID 29 (E): H 8.330 8.330 8.711 -0.381 RESID 30 (I): N 118.615 118.615 120.122 -1.507 RESID 30 (I): HA 3.818 3.818 3.782 0.036 RESID 30 (I): C 177.209 177.209 177.276 -0.067 RESID 30 (I): CA 63.237 63.237 64.059 -0.822 RESID 30 (I): CB 38.696 38.696 38.212 0.484 RESID 30 (I): H 7.257 7.257 7.134 0.123 RESID 31 (M): N 111.899 111.899 114.332 -2.433 RESID 31 (M): HA 4.534 4.534 4.512 0.022 RESID 31 (M): C 178.584 178.584 177.010 1.574 RESID 31 (M): CA 53.801 53.801 56.478 -2.677 RESID 31 (M): CB 30.620 30.620 32.111 -1.491 RESID 31 (M): H 8.206 8.206 7.622 0.584 RESID 32 (A): N 124.526 124.526 124.922 -0.396 RESID 32 (A): HA 4.092 4.092 4.101 -0.009 RESID 32 (A): C 175.174 175.174 176.952 -1.778 RESID 32 (A): CA 57.902 57.902 56.707 1.195 RESID 32 (A): CB 15.909 15.909 16.072 -0.163 RESID 32 (A): H 8.416 8.416 7.927 0.489 RESID 33 (P): HA 4.293 4.293 4.266 0.027 RESID 33 (P): C 178.002 178.002 176.964 1.038 RESID 33 (P): CA 65.300 65.300 64.864 0.436 RESID 33 (P): CB 31.202 31.202 31.252 -0.050 RESID 34 (I): N 116.007 116.007 116.380 -0.373 RESID 34 (I): HA 3.098 3.098 2.616 0.482 RESID 34 (I): C 176.914 176.914 177.840 -0.926 RESID 34 (I): CA 64.231 64.231 63.624 0.607 RESID 34 (I): CB 38.638 38.638 37.801 0.837 RESID 34 (I): H 6.426 6.426 6.798 -0.372 RESID 35 (L): N 113.851 113.851 119.102 -5.251 RESID 35 (L): HA 3.908 3.908 4.217 -0.309 RESID 35 (L): C 176.865 176.865 177.892 -1.027 RESID 35 (L): CA 56.152 56.152 56.692 -0.540 RESID 35 (L): CB 42.046 42.046 41.367 0.679 RESID 35 (L): H 8.135 8.135 8.206 -0.070 RESID 36 (A): N 115.531 115.531 118.259 -2.728 RESID 36 (A): HA 4.010 4.010 4.394 -0.384 RESID 36 (A): C 176.497 176.497 177.004 -0.507 RESID 36 (A): CA 52.308 52.308 52.430 -0.122 RESID 36 (A): CB 19.114 19.114 19.236 -0.122 RESID 36 (A): H 7.340 7.340 7.491 -0.151 RESID 37 (N): N 119.135 119.135 117.848 1.287 RESID 37 (N): HA 4.594 4.594 4.857 -0.263 RESID 37 (N): C 175.613 175.613 175.596 0.017 RESID 37 (N): CA 54.564 54.564 52.005 2.559 RESID 37 (N): CB 40.740 40.740 40.243 0.497 RESID 37 (N): H 7.208 7.208 7.627 -0.419 RESID 38 (A): N 130.194 130.194 129.322 0.872 RESID 38 (A): HA 3.989 3.989 4.061 -0.072 RESID 38 (A): C 179.714 179.714 178.520 1.194 RESID 38 (A): CA 55.721 55.721 54.800 0.921 RESID 38 (A): CB 18.879 18.879 18.780 0.099 RESID 38 (A): H 9.169 9.169 8.945 0.224 RESID 39 (D): N 118.429 118.429 118.511 -0.082 RESID 39 (D): HA 4.529 4.529 4.429 0.100 RESID 39 (D): C 179.223 179.223 178.116 1.107 RESID 39 (D): CA 57.618 57.618 57.173 0.445 RESID 39 (D): CB 40.536 40.536 40.956 -0.420 RESID 39 (D): H 7.875 7.875 8.037 -0.162 RESID 40 (V): N 122.487 122.487 116.015 6.472 RESID 40 (V): HA 3.400 3.400 3.866 -0.466 RESID 40 (V): C 178.560 178.560 177.614 0.946 RESID 40 (V): CA 67.110 67.110 65.543 1.567 RESID 40 (V): CB 31.550 31.550 31.401 0.149 RESID 40 (V): H 8.553 8.553 7.533 1.020 RESID 41 (Q): N 117.346 117.346 120.511 -3.165 RESID 41 (Q): HA 3.679 3.679 3.984 -0.305 RESID 41 (Q): C 178.609 178.609 178.329 0.280 RESID 41 (Q): CA 61.220 61.220 59.367 1.853 RESID 41 (Q): CB 26.851 26.851 28.308 -1.457 RESID 41 (Q): H 8.682 8.682 7.769 0.913 RESID 42 (E): N 117.437 117.437 119.939 -2.502 RESID 42 (E): HA 4.058 4.058 4.119 -0.061 RESID 42 (E): C 178.683 178.683 178.519 0.164 RESID 42 (E): CA 59.653 59.653 58.854 0.799 RESID 42 (E): CB 29.668 29.668 29.434 0.234 RESID 42 (E): H 7.746 7.746 8.145 -0.399 RESID 43 (R): N 115.123 115.123 116.567 -1.444 RESID 43 (R): HA 4.226 4.226 4.234 -0.008 RESID 43 (R): C 176.890 176.890 177.728 -0.838 RESID 43 (R): CA 56.570 56.570 57.699 -1.129 RESID 43 (R): CB 30.047 30.047 30.462 -0.415 RESID 43 (R): H 7.431 7.431 7.568 -0.137 RESID 44 (L): N 117.235 117.235 118.804 -1.569 RESID 44 (L): HA 4.442 4.442 4.431 0.011 RESID 44 (L): C 177.528 177.528 178.937 -1.409 RESID 44 (L): CA 56.133 56.133 56.139 -0.006 RESID 44 (L): CB 41.713 41.713 42.101 -0.388 RESID 44 (L): H 7.838 7.838 7.761 0.077 RESID 45 (L): N 118.929 118.929 121.510 -2.581 RESID 45 (L): HA 4.111 4.111 4.084 0.027 RESID 45 (L): C 175.956 175.956 176.865 -0.909 RESID 45 (L): CA 59.561 59.561 60.369 -0.808 RESID 45 (L): CB 40.081 40.081 38.933 1.148 RESID 45 (L): H 7.371 7.371 8.227 -0.856 RESID 46 (P): HA 4.218 4.218 4.162 0.056 RESID 46 (P): C 176.530 176.530 176.737 -0.207 RESID 46 (P): CA 65.055 65.055 64.844 0.211 RESID 46 (P): CB 30.885 30.885 30.987 -0.102 RESID 47 (Y): N 114.451 114.451 113.559 0.892 RESID 47 (Y): HA 4.403 4.403 4.590 -0.187 RESID 47 (Y): C 174.974 174.974 175.257 -0.283 RESID 47 (Y): CA 57.284 57.284 57.097 0.187 RESID 47 (Y): CB 38.288 38.288 38.629 -0.341 RESID 47 (Y): H 7.901 7.901 7.548 0.353 RESID 48 (L): N 124.290 124.290 124.356 -0.066 RESID 48 (L): HA 4.643 4.643 4.368 0.275 RESID 48 (L): C 175.097 175.097 175.117 -0.020 RESID 48 (L): CA 53.350 53.350 53.146 0.204 RESID 48 (L): CB 43.576 43.576 42.401 1.175 RESID 48 (L): H 7.524 7.524 7.271 0.253 RESID 49 (P): HA 4.412 4.412 4.530 -0.118 RESID 49 (P): C 176.351 176.351 176.483 -0.132 RESID 49 (P): CA 62.669 62.669 62.589 0.080 RESID 49 (P): CB 32.153 32.153 32.525 -0.372 RESID 50 (S): N 115.906 115.906 118.646 -2.740 RESID 50 (S): HA 4.200 4.200 4.242 -0.042 RESID 50 (S): C 176.030 176.030 175.715 0.315 RESID 50 (S): CA 59.744 59.744 60.505 -0.762 RESID 50 (S): CB 63.201 63.201 62.710 0.491 RESID 50 (S): H 8.388 8.388 8.567 -0.179 RESID 51 (G): N 113.882 113.882 113.531 0.351 RESID 51 (G): C 174.139 174.139 173.997 0.142 RESID 51 (G): CA 45.354 45.354 45.059 0.294 RESID 51 (G): H 8.752 8.752 8.670 0.082 RESID 52 (E): N 119.796 119.796 119.249 0.547 RESID 52 (E): HA 4.580 4.580 4.619 -0.039 RESID 52 (E): C 175.171 175.171 174.560 0.611 RESID 52 (E): CA 55.387 55.387 55.359 0.028 RESID 52 (E): CB 31.070 31.070 32.910 -1.839 RESID 52 (E): H 7.778 7.778 7.745 0.033 RESID 53 (S): N 114.056 114.056 115.326 -1.270 RESID 53 (S): HA 4.690 4.690 4.814 -0.124 RESID 53 (S): C 173.451 173.451 173.654 -0.203 RESID 53 (S): CA 57.553 57.553 57.652 -0.099 RESID 53 (S): CB 65.558 65.558 66.003 -0.445 RESID 53 (S): H 8.476 8.476 8.493 -0.017 RESID 54 (L): N 123.576 123.576 123.707 -0.131 RESID 54 (L): HA 4.688 4.688 4.704 -0.016 RESID 54 (L): C 174.999 174.999 174.937 0.062 RESID 54 (L): CA 52.525 52.525 52.819 -0.294 RESID 54 (L): CB 42.576 42.576 42.807 -0.231 RESID 54 (L): H 8.640 8.640 8.428 0.212 RESID 55 (P): HA 4.516 4.516 4.529 -0.013 RESID 55 (P): C 175.771 175.771 177.132 -1.361 RESID 55 (P): CA 62.600 62.600 62.526 0.074 RESID 55 (P): CB 32.288 32.288 32.641 -0.353 RESID 56 (Q): N 117.006 117.006 119.990 -2.984 RESID 56 (Q): HA 4.459 4.459 4.165 0.294 RESID 56 (Q): C 176.325 176.325 176.429 -0.104 RESID 56 (Q): CA 56.637 56.637 58.303 -1.666 RESID 56 (Q): CB 31.129 31.129 28.750 2.379 RESID 56 (Q): H 8.720 8.720 8.791 -0.071 RESID 57 (T): N 107.255 107.255 106.937 0.318 RESID 57 (T): HA 4.735 4.735 4.627 0.108 RESID 57 (T): C 174.409 174.409 175.324 -0.915 RESID 57 (T): CA 59.681 59.681 59.083 0.598 RESID 57 (T): CB 72.075 72.075 70.972 1.103 RESID 57 (T): H 7.515 7.515 7.641 -0.126 RESID 58 (A): N 125.331 125.331 125.004 0.327 RESID 58 (A): HA 3.951 3.951 3.947 0.004 RESID 58 (A): C 179.346 179.346 178.813 0.533 RESID 58 (A): CA 54.853 54.853 55.194 -0.341 RESID 58 (A): CB 17.836 17.836 17.916 -0.080 RESID 58 (A): H 8.976 8.976 8.839 0.137 RESID 59 (D): N 116.879 116.879 116.034 0.845 RESID 59 (D): HA 4.315 4.315 4.351 -0.036 RESID 59 (D): C 177.921 177.921 178.603 -0.682 RESID 59 (D): CA 57.133 57.133 57.120 0.013 RESID 59 (D): CB 41.049 41.049 39.678 1.371 RESID 59 (D): H 8.484 8.484 8.808 -0.324 RESID 60 (E): N 118.157 118.157 119.711 -1.554 RESID 60 (E): HA 4.146 4.146 4.370 -0.224 RESID 60 (E): C 179.567 179.567 178.996 0.571 RESID 60 (E): CA 58.737 58.737 58.229 0.508 RESID 60 (E): CB 30.733 30.733 29.326 1.407 RESID 60 (E): H 7.737 7.737 7.483 0.254 RESID 61 (I): N 120.988 120.988 121.036 -0.048 RESID 61 (I): HA 3.654 3.654 3.649 0.005 RESID 61 (I): C 175.907 175.907 178.073 -2.166 RESID 61 (I): CA 64.350 64.350 65.856 -1.506 RESID 61 (I): CB 37.263 37.263 37.651 -0.388 RESID 61 (I): H 7.948 7.948 8.201 -0.253 RESID 62 (Q): N 116.321 116.321 116.223 0.098 RESID 62 (Q): HA 3.886 3.886 4.016 -0.130 RESID 62 (Q): C 177.135 177.135 177.125 0.010 RESID 62 (Q): CA 58.441 58.441 58.043 0.398 RESID 62 (Q): CB 29.241 29.241 28.327 0.914 RESID 62 (Q): H 8.062 8.062 8.345 -0.283 RESID 63 (N): N 113.530 113.530 114.668 -1.138 RESID 63 (N): HA 4.837 4.837 4.677 0.160 RESID 63 (N): C 176.423 176.423 176.823 -0.400 RESID 63 (N): CA 54.726 54.726 54.537 0.189 RESID 63 (N): CB 40.231 40.231 38.718 1.513 RESID 63 (N): H 8.157 8.157 7.755 0.402 RESID 64 (T): N 112.828 112.828 115.451 -2.623 RESID 64 (T): HA 4.468 4.468 4.353 0.115 RESID 64 (T): C 174.900 174.900 174.891 0.009 RESID 64 (T): CA 63.656 63.656 65.013 -1.357 RESID 64 (T): CB 70.069 70.069 70.081 -0.012 RESID 64 (T): H 8.052 8.052 8.193 -0.141 RESID 65 (L): N 121.163 121.163 123.075 -1.912 RESID 65 (L): HA 4.452 4.452 4.560 -0.108 RESID 65 (L): C 177.970 177.970 175.170 2.800 RESID 65 (L): CA 55.758 55.758 54.203 1.555 RESID 65 (L): CB 41.971 41.971 41.004 0.967 RESID 65 (L): H 7.658 7.658 7.807 -0.149 RESID 68 (P): HA 4.271 4.271 4.269 0.002 RESID 68 (P): C 179.697 179.697 179.065 0.632 RESID 68 (P): CA 65.786 65.786 65.705 0.081 RESID 68 (P): CB 31.335 31.335 31.705 -0.370 RESID 69 (Q): N 117.154 117.154 116.812 0.342 RESID 69 (Q): HA 4.195 4.195 4.094 0.101 RESID 69 (Q): C 179.121 179.121 178.335 0.786 RESID 69 (Q): CA 58.598 58.598 58.512 0.086 RESID 69 (Q): CB 29.159 29.159 28.502 0.657 RESID 69 (Q): H 7.567 7.567 8.011 -0.444 RESID 70 (F): N 123.399 123.399 121.888 1.511 RESID 70 (F): HA 4.164 4.164 4.156 0.008 RESID 70 (F): C 176.816 176.816 177.064 -0.248 RESID 70 (F): CA 61.873 61.873 61.191 0.682 RESID 70 (F): CB 38.765 38.765 39.053 -0.288 RESID 70 (F): H 8.952 8.952 7.719 1.233 RESID 71 (Q): N 117.543 117.543 117.090 0.453 RESID 71 (Q): HA 3.708 3.708 3.768 -0.060 RESID 71 (Q): C 179.444 179.444 178.453 0.991 RESID 71 (Q): CA 59.289 59.289 58.965 0.324 RESID 71 (Q): CB 27.736 27.736 28.280 -0.544 RESID 71 (Q): H 8.548 8.548 8.364 0.184 RESID 72 (Q): N 119.855 119.855 119.216 0.639 RESID 72 (Q): HA 4.146 4.146 3.984 0.162 RESID 72 (Q): C 178.830 178.830 177.962 0.868 RESID 72 (Q): CA 59.117 59.117 58.912 0.205 RESID 72 (Q): CB 28.608 28.608 28.491 0.117 RESID 72 (Q): H 7.924 7.924 7.437 0.487 RESID 73 (A): N 124.052 124.052 123.335 0.717 RESID 73 (A): HA 4.152 4.152 4.135 0.017 RESID 73 (A): C 179.616 179.616 179.624 -0.008 RESID 73 (A): CA 55.371 55.371 54.959 0.412 RESID 73 (A): CB 16.831 16.831 18.523 -1.692 RESID 73 (A): H 7.947 7.947 8.169 -0.222 RESID 74 (L): N 117.950 117.950 118.254 -0.304 RESID 74 (L): HA 3.833 3.833 4.003 -0.170 RESID 74 (L): C 179.739 179.739 178.535 1.204 RESID 74 (L): CA 57.329 57.329 56.228 1.101 RESID 74 (L): CB 41.286 41.286 41.135 0.151 RESID 74 (L): H 8.414 8.414 8.329 0.085 RESID 75 (G): N 108.874 108.874 107.539 1.335 RESID 75 (G): C 176.939 176.939 175.715 1.224 RESID 75 (G): CA 47.108 47.108 47.287 -0.179 RESID 75 (G): H 8.131 8.131 7.670 0.461 RESID 76 (M): N 122.549 122.549 120.228 2.321 RESID 76 (M): HA 4.009 4.009 4.189 -0.180 RESID 76 (M): C 176.890 176.890 177.575 -0.685 RESID 76 (M): CA 59.240 59.240 58.613 0.627 RESID 76 (M): CB 33.773 33.773 32.358 1.415 RESID 76 (M): H 7.785 7.785 7.886 -0.101 RESID 77 (F): N 118.831 118.831 121.953 -3.122 RESID 77 (F): HA 3.748 3.748 3.978 -0.230 RESID 77 (F): C 175.883 175.883 177.110 -1.227 RESID 77 (F): CA 61.756 61.756 62.015 -0.259 RESID 77 (F): CB 39.119 39.119 39.165 -0.046 RESID 77 (F): H 8.415 8.415 8.031 0.384 RESID 78 (S): N 114.446 114.446 115.235 -0.789 RESID 78 (S): HA 3.607 3.607 3.901 -0.294 RESID 78 (S): C 175.637 175.637 176.573 -0.936 RESID 78 (S): CA 61.685 61.685 61.623 0.062 RESID 78 (S): CB 62.908 62.908 62.922 -0.014 RESID 78 (S): H 8.789 8.789 8.572 0.217 RESID 79 (A): N 123.856 123.856 123.783 0.073 RESID 79 (A): HA 3.880 3.880 3.775 0.105 RESID 79 (A): C 180.082 180.082 178.768 1.314 RESID 79 (A): CA 54.847 54.847 54.782 0.065 RESID 79 (A): CB 17.305 17.305 17.910 -0.605 RESID 79 (A): H 7.339 7.339 7.856 -0.517 RESID 80 (A): N 120.779 120.779 120.672 0.107 RESID 80 (A): HA 3.889 3.889 3.830 0.059 RESID 80 (A): C 180.696 180.696 179.131 1.565 RESID 80 (A): CA 54.375 54.375 54.130 0.245 RESID 80 (A): CB 18.152 18.152 18.260 -0.108 RESID 80 (A): H 7.615 7.615 7.460 0.155 RESID 81 (L): N 122.379 122.379 119.643 2.736 RESID 81 (L): HA 3.652 3.652 3.722 -0.070 RESID 81 (L): C 180.942 180.942 179.217 1.725 RESID 81 (L): CA 57.263 57.263 57.372 -0.109 RESID 81 (L): CB 41.313 41.313 41.644 -0.331 RESID 81 (L): H 8.774 8.774 7.802 0.972 RESID 82 (A): N 122.212 122.212 121.100 1.112 RESID 82 (A): HA 4.329 4.329 4.155 0.174 RESID 82 (A): C 178.044 178.044 179.785 -1.741 RESID 82 (A): CA 54.089 54.089 54.546 -0.457 RESID 82 (A): CB 18.152 18.152 18.298 -0.146 RESID 82 (A): H 8.244 8.244 8.395 -0.151 RESID 83 (S): N 110.518 110.518 113.320 -2.802 RESID 83 (S): HA 4.447 4.447 4.265 0.182 RESID 83 (S): C 175.760 175.760 175.715 0.045 RESID 83 (S): CA 59.827 59.827 60.272 -0.445 RESID 83 (S): CB 64.836 64.836 63.151 1.685 RESID 83 (S): H 7.375 7.375 7.826 -0.451 RESID 84 (G): N 109.085 109.085 108.483 0.602 RESID 84 (G): C 176.374 176.374 175.957 0.417 RESID 84 (G): CA 46.059 46.059 45.947 0.112 RESID 84 (G): H 7.820 7.820 8.054 -0.234 RESID 85 (Q): N 116.221 116.221 118.937 -2.716 RESID 85 (Q): HA 4.237 4.237 4.152 0.085 RESID 85 (Q): C 176.693 176.693 175.487 1.206 RESID 85 (Q): CA 57.123 57.123 57.375 -0.252 RESID 85 (Q): CB 29.627 29.627 28.915 0.712 RESID 85 (Q): H 7.879 7.879 7.823 0.056 RESID 86 (L): N 114.634 114.634 118.145 -3.511 RESID 86 (L): HA 4.436 4.436 4.530 -0.094 RESID 86 (L): C 177.855 177.855 176.949 0.906 RESID 86 (L): CA 54.567 54.567 53.700 0.868 RESID 86 (L): CB 42.206 42.206 42.235 -0.029 RESID 86 (L): H 8.193 8.193 7.344 0.849 RESID 87 (G): N 107.332 107.332 109.345 -2.013 RESID 87 (G): C 173.746 173.746 173.793 -0.047 RESID 87 (G): CA 49.321 49.321 47.481 1.840 RESID 87 (G): H 7.674 7.674 7.969 -0.295 RESID 88 (P): HA 4.450 4.450 4.295 0.155 RESID 88 (P): C 177.801 177.801 178.523 -0.722 RESID 88 (P): CA 64.842 64.842 65.123 -0.281 RESID 88 (P): CB 32.188 32.188 31.119 1.069 RESID 89 (L): N 114.355 114.355 117.445 -3.090 RESID 89 (L): HA 4.392 4.392 4.116 0.276 RESID 89 (L): C 178.461 178.461 178.947 -0.486 RESID 89 (L): CA 55.564 55.564 57.258 -1.694 RESID 89 (L): CB 42.794 42.794 41.245 1.549 RESID 89 (L): H 7.515 7.515 8.029 -0.514 RESID 90 (M): N 114.141 114.141 118.115 -3.974 RESID 90 (M): HA 4.957 4.957 4.658 0.299 RESID 90 (M): C 177.381 177.381 177.912 -0.531 RESID 90 (M): CA 55.778 55.778 55.674 0.104 RESID 90 (M): CB 31.794 31.794 31.076 0.718 RESID 90 (M): H 7.795 7.795 8.208 -0.413 RESID 91 (C): N 116.330 116.330 117.960 -1.630 RESID 91 (C): HA 4.422 4.422 4.169 0.253 RESID 91 (C): C 175.932 175.932 176.997 -1.065 RESID 91 (C): CA 60.075 60.075 62.675 -2.600 RESID 91 (C): CB 27.156 27.156 27.796 -0.640 RESID 91 (C): H 8.027 8.027 7.744 0.283 RESID 92 (Q): N 118.006 118.006 120.041 -2.035 RESID 92 (Q): HA 4.364 4.364 4.032 0.332 RESID 92 (Q): C 175.932 175.932 176.593 -0.661 RESID 92 (Q): CA 56.673 56.673 57.827 -1.154 RESID 92 (Q): CB 28.813 28.813 27.691 1.122 RESID 92 (Q): H 7.385 7.385 7.711 -0.326 RESID 93 (F): N 116.985 116.985 119.408 -2.423 RESID 93 (F): HA 4.837 4.837 4.692 0.145 RESID 93 (F): C 175.465 175.465 176.582 -1.117 RESID 93 (F): CA 58.373 58.373 58.120 0.253 RESID 93 (F): CB 40.326 40.326 39.562 0.764 RESID 93 (F): H 7.549 7.549 7.156 0.393 RESID 94 (G): N 110.198 110.198 108.158 2.040 RESID 94 (G): C 174.728 174.728 174.432 0.296 RESID 94 (G): CA 46.713 46.713 45.262 1.451 RESID 94 (G): H 8.394 8.394 7.570 0.824 RESID 95 (L): N 118.734 118.734 122.308 -3.574 RESID 95 (L): HA 4.481 4.481 4.722 -0.241 RESID 95 (L): C 173.992 173.992 175.479 -1.487 RESID 95 (L): CA 53.115 53.115 52.612 0.503 RESID 95 (L): CB 40.183 40.183 41.843 -1.661 RESID 95 (L): H 8.007 8.007 7.634 0.373 RESID 96 (P): HA 4.501 4.501 4.278 0.223 RESID 96 (P): C 177.779 177.779 177.746 0.033 RESID 96 (P): CA 62.721 62.721 63.050 -0.329 RESID 96 (P): CB 32.309 32.309 32.032 0.277 RESID 97 (A): N 128.262 128.262 127.334 0.928 RESID 97 (A): HA 4.014 4.014 3.956 0.058 RESID 97 (A): C 180.402 180.402 179.345 1.057 RESID 97 (A): CA 55.863 55.863 55.008 0.855 RESID 97 (A): CB 18.112 18.112 18.904 -0.792 RESID 97 (A): H 9.103 9.103 8.831 0.272 RESID 98 (E): N 116.009 116.009 118.867 -2.858 RESID 98 (E): HA 4.074 4.074 4.070 0.004 RESID 98 (E): C 179.861 179.861 178.285 1.576 RESID 98 (E): CA 59.867 59.867 58.869 0.998 RESID 98 (E): CB 29.281 29.281 29.255 0.026 RESID 98 (E): H 9.711 9.711 8.513 1.198 RESID 99 (A): N 121.813 121.813 123.113 -1.300 RESID 99 (A): HA 4.001 4.001 4.196 -0.195 RESID 99 (A): C 178.535 178.535 179.530 -0.995 RESID 99 (A): CA 54.696 54.696 54.905 -0.209 RESID 99 (A): CB 18.322 18.322 18.421 -0.099 RESID 99 (A): H 7.652 7.652 7.455 0.197 RESID 100 (V): N 120.280 120.280 119.624 0.656 RESID 100 (V): HA 3.396 3.396 3.867 -0.471 RESID 100 (V): C 178.363 178.363 177.593 0.770 RESID 100 (V): CA 67.552 67.552 65.909 1.643 RESID 100 (V): CB 31.645 31.645 32.046 -0.401 RESID 100 (V): H 7.575 7.575 8.555 -0.980 RESID 101 (E): N 119.439 119.439 120.357 -0.918 RESID 101 (E): HA 4.195 4.195 4.034 0.161 RESID 101 (E): C 178.953 178.953 178.570 0.383 RESID 101 (E): CA 59.366 59.366 59.327 0.039 RESID 101 (E): CB 29.160 29.160 29.221 -0.061 RESID 101 (E): H 8.321 8.321 8.111 0.210 RESID 102 (A): N 120.423 120.423 121.645 -1.222 RESID 102 (A): HA 4.245 4.245 4.135 0.110 RESID 102 (A): C 180.156 180.156 179.729 0.427 RESID 102 (A): CA 55.210 55.210 55.087 0.123 RESID 102 (A): CB 18.152 18.152 18.202 -0.050 RESID 102 (A): H 7.558 7.558 8.010 -0.452 RESID 103 (A): N 119.493 119.493 120.642 -1.149 RESID 103 (A): HA 3.903 3.903 3.889 0.014 RESID 103 (A): C 180.328 180.328 179.351 0.977 RESID 103 (A): CA 54.802 54.802 55.094 -0.292 RESID 103 (A): CB 18.123 18.123 18.177 -0.054 RESID 103 (A): H 8.425 8.425 8.630 -0.205 RESID 104 (N): N 119.350 119.350 115.500 3.850 RESID 104 (N): HA 4.583 4.583 4.491 0.092 RESID 104 (N): C 176.792 176.792 177.246 -0.454 RESID 104 (N): CA 56.005 56.005 55.786 0.219 RESID 104 (N): CB 38.334 38.334 38.830 -0.496 RESID 104 (N): H 8.401 8.401 7.876 0.525 RESID 105 (K): N 117.002 117.002 117.443 -0.441 RESID 105 (K): HA 4.360 4.360 4.235 0.125 RESID 105 (K): C 176.718 176.718 177.616 -0.898 RESID 105 (K): CA 56.252 56.252 56.242 0.010 RESID 105 (K): CB 33.310 33.310 32.599 0.711 RESID 105 (K): H 7.657 7.657 7.818 -0.161 RESID 106 (G): N 108.960 108.960 108.622 0.338 RESID 106 (G): C 173.034 173.034 173.706 -0.672 RESID 106 (G): CA 46.114 46.114 44.883 1.231 RESID 106 (G): H 7.737 7.737 8.059 -0.322 RESID 107 (D): N 118.849 118.849 121.030 -2.181 RESID 107 (D): HA 4.749 4.749 4.941 -0.192 RESID 107 (D): C 175.318 175.318 176.567 -1.249 RESID 107 (D): CA 52.259 52.259 52.722 -0.463 RESID 107 (D): CB 42.032 42.032 41.196 0.836 RESID 107 (D): H 7.790 7.790 8.322 -0.532 RESID 108 (V): N 125.282 125.282 123.106 2.176 RESID 108 (V): HA 3.483 3.483 3.866 -0.383 RESID 108 (V): C 177.209 177.209 177.299 -0.090 RESID 108 (V): CA 66.569 66.569 65.270 1.299 RESID 108 (V): CB 32.054 32.054 31.696 0.358 RESID 108 (V): H 8.404 8.404 8.061 0.343 RESID 109 (E): N 120.548 120.548 122.202 -1.654 RESID 109 (E): HA 4.000 4.000 4.023 -0.023 RESID 109 (E): C 179.149 179.149 178.675 0.474 RESID 109 (E): CA 60.077 60.077 59.943 0.134 RESID 109 (E): CB 29.180 29.180 29.123 0.057 RESID 109 (E): H 8.308 8.308 7.890 0.418 RESID 110 (A): N 121.703 121.703 122.190 -0.487 RESID 110 (A): HA 4.088 4.088 4.143 -0.055 RESID 110 (A): C 180.402 180.402 179.536 0.866 RESID 110 (A): CA 54.343 54.343 55.014 -0.671 RESID 110 (A): CB 18.192 18.192 18.345 -0.153 RESID 110 (A): H 8.186 8.186 9.236 -1.050 RESID 111 (F): N 122.282 122.282 120.252 2.030 RESID 111 (F): HA 3.808 3.808 4.084 -0.276 RESID 111 (F): C 175.613 175.613 176.768 -1.155 RESID 111 (F): CA 62.696 62.696 61.535 1.161 RESID 111 (F): CB 39.629 39.629 39.204 0.425 RESID 111 (F): H 8.368 8.368 8.096 0.272 RESID 112 (A): N 120.772 120.772 121.868 -1.096 RESID 112 (A): HA 3.758 3.758 3.832 -0.074 RESID 112 (A): C 179.297 179.297 179.123 0.174 RESID 112 (A): CA 55.634 55.634 55.793 -0.159 RESID 112 (A): CB 18.156 18.156 18.136 0.020 RESID 112 (A): H 8.527 8.527 8.518 0.009 RESID 113 (K): N 116.702 116.702 118.670 -1.968 RESID 113 (K): HA 3.955 3.955 4.013 -0.058 RESID 113 (K): C 178.830 178.830 178.646 0.184 RESID 113 (K): CA 59.289 59.289 59.099 0.190 RESID 113 (K): CB 32.260 32.260 32.593 -0.333 RESID 113 (K): H 8.104 8.104 8.080 0.024 RESID 114 (A): N 120.004 120.004 121.801 -1.797 RESID 114 (A): HA 4.100 4.100 4.034 0.066 RESID 114 (A): C 179.714 179.714 179.829 -0.115 RESID 114 (A): CA 54.038 54.038 54.875 -0.837 RESID 114 (A): CB 18.533 18.533 18.518 0.015 RESID 114 (A): H 7.846 7.846 8.135 -0.289 RESID 115 (M): N 114.796 114.796 117.090 -2.294 RESID 115 (M): HA 4.413 4.413 3.953 0.460 RESID 115 (M): C 178.093 178.093 178.917 -0.824 RESID 115 (M): CA 54.660 54.660 57.488 -2.828 RESID 115 (M): CB 29.704 29.704 31.590 -1.886 RESID 115 (M): H 7.505 7.505 8.268 -0.763 RESID 116 (Q): N 120.694 120.694 117.144 3.550 RESID 116 (Q): HA 4.112 4.112 4.029 0.083 RESID 116 (Q): C 176.939 176.939 177.332 -0.393 RESID 116 (Q): CA 57.802 57.802 58.459 -0.658 RESID 116 (Q): CB 29.204 29.204 27.761 1.443 RESID 116 (Q): H 7.888 7.888 8.021 -0.133 RESID 117 (N): N 117.693 117.693 114.597 3.096 RESID 117 (N): HA 4.647 4.647 4.644 0.003 RESID 117 (N): C 175.367 175.367 175.670 -0.303 RESID 117 (N): CA 53.878 53.878 53.741 0.137 RESID 117 (N): CB 38.624 38.624 39.257 -0.632 RESID 117 (N): H 8.235 8.235 7.627 0.608 RESID 118 (N): N 118.439 118.439 117.295 1.144 RESID 118 (N): HA 4.716 4.716 4.799 -0.083 RESID 118 (N): C 174.385 174.385 175.564 -1.179 RESID 118 (N): CA 53.760 53.760 55.041 -1.280 RESID 118 (N): CB 39.669 39.669 40.369 -0.700 RESID 118 (N): H 7.934 7.934 7.729 0.205 RESID 119 (A): N 123.366 123.366 122.081 1.285 RESID 119 (A): HA 4.324 4.324 4.275 0.049 RESID 119 (A): C 177.234 177.234 177.530 -0.296 RESID 119 (A): CA 52.573 52.573 53.057 -0.484 RESID 119 (A): CB 19.199 19.199 19.634 -0.435 RESID 119 (A): H 7.889 7.889 7.934 -0.045 RESID 120 (K): N 121.786 121.786 119.943 1.843 RESID 120 (K): HA 4.600 4.600 4.641 -0.041 RESID 120 (K): C 174.483 174.483 174.759 -0.276 RESID 120 (K): CA 54.155 54.155 52.358 1.797 RESID 120 (K): CB 32.545 32.545 33.750 -1.205 RESID 120 (K): H 8.212 8.212 7.430 0.782 RESID 121 (P): HA 4.423 4.423 4.689 -0.266 RESID 121 (P): C 176.976 176.976 175.846 1.130 RESID 121 (P): CA 63.133 63.133 62.931 0.202 RESID 121 (P): CB 32.061 32.061 30.584 1.476 RESID 122 (E): N 121.477 121.477 119.379 2.098 RESID 122 (E): HA 4.250 4.250 4.233 0.017 RESID 122 (E): C 176.423 176.423 176.215 0.208 RESID 122 (E): CA 56.702 56.702 57.040 -0.338 RESID 122 (E): CB 30.255 30.255 30.091 0.164 RESID 122 (E): H 8.624 8.624 8.396 0.228 RESID 123 (Q): N 122.463 122.463 119.149 3.314 RESID 123 (Q): HA 4.360 4.360 4.528 -0.168 RESID 123 (Q): C 175.637 175.637 174.902 0.735 RESID 123 (Q): CA 55.728 55.728 55.341 0.387 RESID 123 (Q): CB 29.638 29.638 30.167 -0.529 RESID 123 (Q): H 8.476 8.476 7.862 0.614 RESID 124 (K): N 123.793 123.793 124.262 -0.469 RESID 124 (K): HA 4.355 4.355 4.368 -0.013 RESID 124 (K): C 176.497 176.497 175.767 0.730 RESID 124 (K): CA 56.221 56.221 56.434 -0.213 RESID 124 (K): CB 33.133 33.133 33.532 -0.399 RESID 124 (K): H 8.484 8.484 8.536 -0.052 RESID 125 (E): N 122.779 122.779 121.156 1.623 RESID 125 (E): HA 4.270 4.270 4.192 0.078 RESID 125 (E): C 176.963 176.963 176.738 0.225 RESID 125 (E): CA 56.769 56.769 56.908 -0.139 RESID 125 (E): CB 30.225 30.225 27.979 2.246 RESID 125 (E): H 8.588 8.588 8.168 0.420 RESID 126 (G): N 110.231 110.231 112.117 -1.886 RESID 126 (G): C 173.844 173.844 174.514 -0.670 RESID 126 (G): CA 45.272 45.272 45.256 0.016 RESID 126 (G): H 8.502 8.502 8.571 -0.069 RESID 127 (D): N 120.753 120.753 121.505 -0.752 RESID 127 (D): HA 4.692 4.692 4.833 -0.141 RESID 127 (D): C 176.718 176.718 174.945 1.773 RESID 127 (D): CA 54.349 54.349 53.467 0.882 RESID 127 (D): CB 41.333 41.333 40.745 0.588 RESID 127 (D): H 8.285 8.285 8.008 0.277 RESID 128 (T): N 114.639 114.639 118.495 -3.856 RESID 128 (T): HA 4.312 4.312 4.583 -0.271 RESID 128 (T): C 174.704 174.704 173.767 0.937 RESID 128 (T): CA 62.087 62.087 62.136 -0.049 RESID 128 (T): CB 69.695 69.695 70.742 -1.047 RESID 128 (T): H 8.192 8.192 8.083 0.109 RESID 129 (K): N 123.646 123.646 124.328 -0.682 RESID 129 (K): HA 4.358 4.358 4.227 0.131 RESID 129 (K): C 176.251 176.251 176.428 -0.177 RESID 129 (K): CA 56.548 56.548 56.238 0.310 RESID 129 (K): CB 32.900 32.900 32.229 0.671 RESID 129 (K): H 8.363 8.363 8.000 0.363 RESID 130 (D): N 121.474 121.474 121.565 -0.091 RESID 130 (D): HA 4.572 4.572 4.270 0.302 RESID 130 (D): C 175.910 175.910 175.847 0.063 RESID 130 (D): CA 54.343 54.343 56.303 -1.960 RESID 130 (D): CB 41.276 41.276 40.761 0.515 RESID 130 (D): H 8.368 8.368 8.554 -0.186 RESID 131 (K): N 121.960 121.960 119.280 2.680 RESID 131 (K): HA 4.309 4.309 4.430 -0.121 RESID 131 (K): C 176.423 176.423 175.116 1.307 RESID 131 (K): CA 56.267 56.267 55.309 0.958 RESID 131 (K): CB 33.002 33.002 34.932 -1.930 RESID 131 (K): H 8.180 8.180 8.200 -0.020 RESID 132 (K): N 123.479 123.479 121.835 1.644 RESID 132 (K): HA 4.347 4.347 4.558 -0.211 RESID 132 (K): C 176.399 176.399 176.174 0.225 RESID 132 (K): CA 56.221 56.221 55.191 1.030 RESID 132 (K): CB 32.979 32.979 31.797 1.182 RESID 132 (K): H 8.473 8.473 8.513 -0.040 RESID 133 (D): N 121.882 121.882 123.333 -1.451 RESID 133 (D): HA 4.597 4.597 4.344 0.253 RESID 133 (D): C 176.234 176.234 176.153 0.081 RESID 133 (D): CA 54.766 54.766 55.698 -0.932 RESID 133 (D): CB 41.095 41.095 41.587 -0.492 RESID 133 (D): H 8.434 8.434 8.616 -0.182 RESID 134 (E): N 120.653 120.653 119.708 0.945 RESID 134 (E): HA 4.304 4.304 4.236 0.068 RESID 134 (E): C 176.448 176.448 176.458 -0.010 RESID 134 (E): CA 56.717 56.717 56.069 0.648 RESID 134 (E): CB 30.281 30.281 29.718 0.563 RESID 134 (E): H 8.371 8.371 8.206 0.165 RESID 135 (E): N 121.474 121.474 121.961 -0.487 RESID 135 (E): HA 4.309 4.309 4.171 0.138 RESID 135 (E): C 176.521 176.521 176.096 0.425 RESID 135 (E): CA 56.648 56.648 56.094 0.554 RESID 135 (E): CB 30.298 30.298 27.715 2.583 RESID 135 (E): H 8.381 8.381 8.714 -0.333 RESID 136 (E): N 122.057 122.057 122.417 -0.360 RESID 136 (E): HA 4.269 4.269 4.051 0.218 RESID 136 (E): C 176.079 176.079 174.725 1.354 RESID 136 (E): CA 56.562 56.562 56.816 -0.254 RESID 136 (E): CB 30.563 30.563 30.285 0.278 RESID 136 (E): H 8.386 8.386 8.113 0.273 RESID 137 (D): N 121.857 121.857 121.968 -0.111 RESID 137 (D): HA 4.609 4.609 4.501 0.108 RESID 137 (D): C 176.251 176.251 177.391 -1.140 RESID 137 (D): CA 54.317 54.317 55.893 -1.576 RESID 137 (D): CB 41.101 41.101 41.075 0.026 RESID 137 (D): H 8.446 8.446 8.493 -0.047 RESID 138 (M): N 121.949 121.949 115.237 6.712 RESID 138 (M): HA 4.529 4.529 3.860 0.669 RESID 138 (M): C 176.262 176.262 176.184 0.078 RESID 138 (M): CA 55.436 55.436 57.694 -2.258 RESID 138 (M): CB 32.717 32.717 31.136 1.581 RESID 138 (M): H 8.369 8.369 8.070 0.299 RESID 139 (S): N 117.507 117.507 114.623 2.884 RESID 139 (S): HA 4.410 4.410 4.154 0.256 RESID 139 (S): C 174.483 174.483 174.782 -0.299 RESID 139 (S): CA 58.694 58.694 59.611 -0.916 RESID 139 (S): CB 63.743 63.743 62.206 1.537 RESID 139 (S): H 8.448 8.448 8.166 0.282 RESID 140 (L): N 124.863 124.863 116.080 8.783 RESID 140 (L): HA 4.417 4.417 4.555 -0.138 RESID 140 (L): C 176.300 176.300 176.731 -0.431 RESID 140 (L): CA 55.087 55.087 55.426 -0.339 RESID 140 (L): CB 42.337 42.337 42.123 0.214 RESID 140 (L): H 8.322 8.322 7.703 0.619 N HA C CA CB H RESID 3 (A): -2.772 -0.171 -0.003 0.736 -0.587 -0.429 RESID 4 (I): -2.051 0.114 1.558 -0.624 1.643 0.140 RESID 5 (L): -2.035 -0.286 1.759 1.002 -1.854 0.522 RESID 6 (A): -3.577 -0.226 0.885 0.421 -1.161 -0.728 RESID 7 (T): 0.981 0.016 1.153 0.145 0.400 0.391 RESID 8 (M): -0.126 0.046 0.688 -0.335 1.376 -0.035 RESID 9 (N): -0.122 -0.073 1.572 -0.054 -2.816 0.280 RESID 10 (V): 0.487 -0.170 -0.435 0.156 0.342 -0.351 RESID 11 (P): ----- -0.049 -0.057 -0.370 -0.073 ----- RESID 12 (A): 2.584 -0.136 0.886 0.864 0.783 0.750 RESID 13 (G): -4.331 ----- -1.446 0.117 ----- 0.073 RESID 14 (P): ----- 0.132 0.505 -0.287 0.292 ----- RESID 15 (A): 5.756 0.252 1.436 0.635 1.462 0.397 RESID 16 (G): 2.913 ----- 0.456 1.384 ----- 0.444 RESID 17 (G): -1.500 ----- 0.179 0.514 ----- 0.148 RESID 18 (Q): -1.964 0.589 -0.283 -2.976 2.225 0.175 RESID 19 (Q): 4.047 -0.147 0.271 0.809 -1.214 0.312 RESID 20 (V): -1.396 0.113 0.428 -0.584 1.728 0.174 RESID 21 (D): -3.066 0.060 0.527 -0.754 -1.594 0.375 RESID 22 (L): 1.972 -0.044 0.410 0.017 1.358 0.186 RESID 23 (A): 0.484 -0.714 -1.066 0.557 -0.479 0.535 RESID 24 (S): -2.211 -0.075 -1.255 -0.521 0.019 -0.232 RESID 25 (V): -3.024 0.164 0.055 -0.146 0.664 0.001 RESID 26 (L): -0.687 -0.089 -1.802 -1.236 -2.999 0.032 RESID 27 (T): -5.108 -0.165 0.341 0.643 -0.439 -1.776 RESID 28 (P): ----- -0.326 -0.138 0.547 0.388 ----- RESID 29 (E): -1.819 -0.194 0.332 1.020 1.257 -0.381 RESID 30 (I): -1.507 0.036 -0.067 -0.822 0.484 0.123 RESID 31 (M): -2.433 0.022 1.574 -2.677 -1.491 0.584 RESID 32 (A): -0.396 -0.009 -1.778 1.195 -0.163 0.489 RESID 33 (P): ----- 0.027 1.038 0.436 -0.050 ----- RESID 34 (I): -0.373 0.482 -0.926 0.607 0.837 -0.372 RESID 35 (L): -5.251 -0.309 -1.027 -0.540 0.679 -0.070 RESID 36 (A): -2.728 -0.384 -0.507 -0.122 -0.122 -0.151 RESID 37 (N): 1.287 -0.263 0.017 2.559 0.497 -0.419 RESID 38 (A): 0.872 -0.072 1.194 0.921 0.099 0.224 RESID 39 (D): -0.082 0.100 1.107 0.445 -0.420 -0.162 RESID 40 (V): 6.472 -0.466 0.946 1.567 0.149 1.020 RESID 41 (Q): -3.165 -0.305 0.280 1.853 -1.457 0.913 RESID 42 (E): -2.502 -0.061 0.164 0.799 0.234 -0.399 RESID 43 (R): -1.444 -0.008 -0.838 -1.129 -0.415 -0.137 RESID 44 (L): -1.569 0.011 -1.409 -0.006 -0.388 0.077 RESID 45 (L): -2.581 0.027 -0.909 -0.808 1.148 -0.856 RESID 46 (P): ----- 0.056 -0.207 0.211 -0.102 ----- RESID 47 (Y): 0.892 -0.187 -0.283 0.187 -0.341 0.353 RESID 48 (L): -0.066 0.275 -0.020 0.204 1.175 0.253 RESID 49 (P): ----- -0.118 -0.132 0.080 -0.372 ----- RESID 50 (S): -2.740 -0.042 0.315 -0.762 0.491 -0.179 RESID 51 (G): 0.351 ----- 0.142 0.294 ----- 0.082 RESID 52 (E): 0.547 -0.039 0.611 0.028 -1.839 0.033 RESID 53 (S): -1.270 -0.124 -0.203 -0.099 -0.445 -0.017 RESID 54 (L): -0.131 -0.016 0.062 -0.294 -0.231 0.212 RESID 55 (P): ----- -0.013 -1.361 0.074 -0.353 ----- RESID 56 (Q): -2.984 0.294 -0.104 -1.666 2.379 -0.071 RESID 57 (T): 0.318 0.108 -0.915 0.598 1.103 -0.126 RESID 58 (A): 0.327 0.004 0.533 -0.341 -0.080 0.137 RESID 59 (D): 0.845 -0.036 -0.682 0.013 1.371 -0.324 RESID 60 (E): -1.554 -0.224 0.571 0.508 1.407 0.254 RESID 61 (I): -0.048 0.005 -2.166 -1.506 -0.388 -0.253 RESID 62 (Q): 0.098 -0.130 0.010 0.398 0.914 -0.283 RESID 63 (N): -1.138 0.160 -0.400 0.189 1.513 0.402 RESID 64 (T): -2.623 0.115 0.009 -1.357 -0.012 -0.141 RESID 65 (L): -1.912 -0.108 2.800 1.555 0.967 -0.149 RESID 68 (P): ----- 0.002 0.632 0.081 -0.370 ----- RESID 69 (Q): 0.342 0.101 0.786 0.086 0.657 -0.444 RESID 70 (F): 1.511 0.008 -0.248 0.682 -0.288 1.233 RESID 71 (Q): 0.453 -0.060 0.991 0.324 -0.544 0.184 RESID 72 (Q): 0.639 0.162 0.868 0.205 0.117 0.487 RESID 73 (A): 0.717 0.017 -0.008 0.412 -1.692 -0.222 RESID 74 (L): -0.304 -0.170 1.204 1.101 0.151 0.085 RESID 75 (G): 1.335 ----- 1.224 -0.179 ----- 0.461 RESID 76 (M): 2.321 -0.180 -0.685 0.627 1.415 -0.101 RESID 77 (F): -3.122 -0.230 -1.227 -0.259 -0.046 0.384 RESID 78 (S): -0.789 -0.294 -0.936 0.062 -0.014 0.217 RESID 79 (A): 0.073 0.105 1.314 0.065 -0.605 -0.517 RESID 80 (A): 0.107 0.059 1.565 0.245 -0.108 0.155 RESID 81 (L): 2.736 -0.070 1.725 -0.109 -0.331 0.972 RESID 82 (A): 1.112 0.174 -1.741 -0.457 -0.146 -0.151 RESID 83 (S): -2.802 0.182 0.045 -0.445 1.685 -0.451 RESID 84 (G): 0.602 ----- 0.417 0.112 ----- -0.234 RESID 85 (Q): -2.716 0.085 1.206 -0.252 0.712 0.056 RESID 86 (L): -3.511 -0.094 0.906 0.868 -0.029 0.849 RESID 87 (G): -2.013 ----- -0.047 1.840 ----- -0.295 RESID 88 (P): ----- 0.155 -0.722 -0.281 1.069 ----- RESID 89 (L): -3.090 0.276 -0.486 -1.694 1.549 -0.514 RESID 90 (M): -3.974 0.299 -0.531 0.104 0.718 -0.413 RESID 91 (C): -1.630 0.253 -1.065 -2.600 -0.640 0.283 RESID 92 (Q): -2.035 0.332 -0.661 -1.154 1.122 -0.326 RESID 93 (F): -2.423 0.145 -1.117 0.253 0.764 0.393 RESID 94 (G): 2.040 ----- 0.296 1.451 ----- 0.824 RESID 95 (L): -3.574 -0.241 -1.487 0.503 -1.661 0.373 RESID 96 (P): ----- 0.223 0.033 -0.329 0.277 ----- RESID 97 (A): 0.928 0.058 1.057 0.855 -0.792 0.272 RESID 98 (E): -2.858 0.004 1.576 0.998 0.026 1.198 RESID 99 (A): -1.300 -0.195 -0.995 -0.209 -0.099 0.197 RESID 100 (V): 0.656 -0.471 0.770 1.643 -0.401 -0.980 RESID 101 (E): -0.918 0.161 0.383 0.039 -0.061 0.210 RESID 102 (A): -1.222 0.110 0.427 0.123 -0.050 -0.452 RESID 103 (A): -1.149 0.014 0.977 -0.292 -0.054 -0.205 RESID 104 (N): 3.850 0.092 -0.454 0.219 -0.496 0.525 RESID 105 (K): -0.441 0.125 -0.898 0.010 0.711 -0.161 RESID 106 (G): 0.338 ----- -0.672 1.231 ----- -0.322 RESID 107 (D): -2.181 -0.192 -1.249 -0.463 0.836 -0.532 RESID 108 (V): 2.176 -0.383 -0.090 1.299 0.358 0.343 RESID 109 (E): -1.654 -0.023 0.474 0.134 0.057 0.418 RESID 110 (A): -0.487 -0.055 0.866 -0.671 -0.153 -1.050 RESID 111 (F): 2.030 -0.276 -1.155 1.161 0.425 0.272 RESID 112 (A): -1.096 -0.074 0.174 -0.159 0.020 0.009 RESID 113 (K): -1.968 -0.058 0.184 0.190 -0.333 0.024 RESID 114 (A): -1.797 0.066 -0.115 -0.837 0.015 -0.289 RESID 115 (M): -2.294 0.460 -0.824 -2.828 -1.886 -0.763 RESID 116 (Q): 3.550 0.083 -0.393 -0.658 1.443 -0.133 RESID 117 (N): 3.096 0.003 -0.303 0.137 -0.632 0.608 RESID 118 (N): 1.144 -0.083 -1.179 -1.280 -0.700 0.205 RESID 119 (A): 1.285 0.049 -0.296 -0.484 -0.435 -0.045 RESID 120 (K): 1.843 -0.041 -0.276 1.797 -1.205 0.782 RESID 121 (P): ----- -0.266 1.130 0.202 1.476 ----- RESID 122 (E): 2.098 0.017 0.208 -0.338 0.164 0.228 RESID 123 (Q): 3.314 -0.168 0.735 0.387 -0.529 0.614 RESID 124 (K): -0.469 -0.013 0.730 -0.213 -0.399 -0.052 RESID 125 (E): 1.623 0.078 0.225 -0.139 2.246 0.420 RESID 126 (G): -1.886 ----- -0.670 0.016 ----- -0.069 RESID 127 (D): -0.752 -0.141 1.773 0.882 0.588 0.277 RESID 128 (T): -3.856 -0.271 0.937 -0.049 -1.047 0.109 RESID 129 (K): -0.682 0.131 -0.177 0.310 0.671 0.363 RESID 130 (D): -0.091 0.302 0.063 -1.960 0.515 -0.186 RESID 131 (K): 2.680 -0.121 1.307 0.958 -1.930 -0.020 RESID 132 (K): 1.644 -0.211 0.225 1.030 1.182 -0.040 RESID 133 (D): -1.451 0.253 0.081 -0.932 -0.492 -0.182 RESID 134 (E): 0.945 0.068 -0.010 0.648 0.563 0.165 RESID 135 (E): -0.487 0.138 0.425 0.554 2.583 -0.333 RESID 136 (E): -0.360 0.218 1.354 -0.254 0.278 0.273 RESID 137 (D): -0.111 0.108 -1.140 -1.576 0.026 -0.047 RESID 138 (M): 6.712 0.669 0.078 -2.258 1.581 0.299 RESID 139 (S): 2.884 0.256 -0.299 -0.916 1.537 0.282 RESID 140 (L): 8.783 -0.138 -0.431 -0.339 0.214 0.619 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 125 Average Difference: 0.312 +/- 2.382 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 147 Average Difference: -0.005 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 137 Average Difference: -0.080 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 137 Average Difference: -0.023 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 127 Average Difference: -0.129 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 125 Average Difference: -0.065 +/- 0.450 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.890 -0.129 RESID 2 (N): C 174.709 174.709 174.506 0.203 RESID 2 (N): CA 53.175 53.175 52.746 0.429 RESID 2 (N): CB 38.867 38.867 39.050 -0.182 RESID 3 (A): N 124.754 124.754 121.041 3.713 RESID 3 (A): HA 4.324 4.324 3.919 0.405 RESID 3 (A): C 177.470 177.470 176.856 0.614 RESID 3 (A): CA 52.663 52.663 53.626 -0.963 RESID 3 (A): CB 19.151 19.151 17.539 1.612 RESID 3 (A): H 8.386 8.386 7.819 0.567 RESID 4 (I): N 120.292 120.292 119.593 0.699 RESID 4 (I): HA 4.113 4.113 4.072 0.041 RESID 4 (I): C 176.178 176.178 175.157 1.021 RESID 4 (I): CA 61.180 61.180 61.733 -0.553 RESID 4 (I): CB 38.334 38.334 36.560 1.774 RESID 4 (I): H 8.148 8.148 7.871 0.277 RESID 5 (L): N 126.295 126.295 129.685 -3.390 RESID 5 (L): HA 4.383 4.383 4.662 -0.279 RESID 5 (L): C 176.963 176.963 175.745 1.218 RESID 5 (L): CA 55.147 55.147 54.689 0.458 RESID 5 (L): CB 42.287 42.287 42.911 -0.624 RESID 5 (L): H 8.244 8.244 7.803 0.441 RESID 6 (A): N 124.823 124.823 126.645 -1.822 RESID 6 (A): HA 4.375 4.375 4.635 -0.260 RESID 6 (A): C 177.810 177.810 177.513 0.297 RESID 6 (A): CA 52.604 52.604 51.812 0.791 RESID 6 (A): CB 19.279 19.279 18.775 0.504 RESID 6 (A): H 8.292 8.292 8.379 -0.087 RESID 7 (T): N 112.380 112.380 119.994 -7.614 RESID 7 (T): HA 4.326 4.326 4.265 0.061 RESID 7 (T): C 174.508 174.508 174.894 -0.386 RESID 7 (T): CA 61.742 61.742 63.896 -2.154 RESID 7 (T): CB 69.804 69.804 69.224 0.580 RESID 7 (T): H 8.009 8.009 8.527 -0.518 RESID 8 (M): N 122.058 122.058 120.669 1.389 RESID 8 (M): HA 4.529 4.529 4.648 -0.119 RESID 8 (M): C 175.564 175.564 174.910 0.654 RESID 8 (M): CA 55.501 55.501 55.106 0.395 RESID 8 (M): CB 33.045 33.045 33.031 0.014 RESID 8 (M): H 8.274 8.274 7.884 0.390 RESID 9 (N): N 120.173 120.173 123.089 -2.916 RESID 9 (N): HA 4.723 4.723 4.888 -0.165 RESID 9 (N): C 174.505 174.505 173.732 0.773 RESID 9 (N): CA 53.376 53.376 53.646 -0.270 RESID 9 (N): CB 38.973 38.973 38.786 0.187 RESID 9 (N): H 8.463 8.463 8.865 -0.402 RESID 10 (V): N 121.649 121.649 123.514 -1.865 RESID 10 (V): HA 4.427 4.427 4.463 -0.036 RESID 10 (V): C 174.237 174.237 174.924 -0.687 RESID 10 (V): CA 59.809 59.809 60.842 -1.033 RESID 10 (V): CB 32.642 32.642 33.328 -0.687 RESID 10 (V): H 8.124 8.124 7.878 0.246 RESID 11 (P): HA 4.411 4.411 4.361 0.050 RESID 11 (P): C 176.429 176.429 176.591 -0.162 RESID 11 (P): CA 63.129 63.129 63.462 -0.333 RESID 11 (P): CB 32.099 32.099 32.239 -0.140 RESID 12 (A): N 124.526 124.526 122.343 2.183 RESID 12 (A): HA 4.364 4.364 4.129 0.235 RESID 12 (A): C 177.884 177.884 176.382 1.502 RESID 12 (A): CA 52.258 52.258 52.026 0.232 RESID 12 (A): CB 19.434 19.434 18.677 0.757 RESID 12 (A): H 8.416 8.416 7.871 0.545 RESID 13 (G): N 108.168 108.168 107.235 0.933 RESID 13 (G): C 171.855 171.855 171.883 -0.028 RESID 13 (G): CA 44.542 44.542 44.404 0.138 RESID 13 (G): H 8.207 8.207 8.133 0.074 RESID 14 (P): HA 4.424 4.424 4.744 -0.320 RESID 14 (P): C 177.176 177.176 176.207 0.969 RESID 14 (P): CA 63.197 63.197 62.760 0.437 RESID 14 (P): CB 32.086 32.086 32.664 -0.579 RESID 15 (A): N 124.413 124.413 125.453 -1.040 RESID 15 (A): HA 4.350 4.350 4.418 -0.068 RESID 15 (A): C 178.388 178.388 176.690 1.698 RESID 15 (A): CA 52.684 52.684 52.527 0.157 RESID 15 (A): CB 19.033 19.033 19.659 -0.626 RESID 15 (A): H 8.519 8.519 8.735 -0.216 RESID 16 (G): N 108.200 108.200 107.232 0.968 RESID 16 (G): C 174.753 174.753 174.144 0.609 RESID 16 (G): CA 45.374 45.374 45.310 0.064 RESID 16 (G): H 8.379 8.379 7.677 0.702 RESID 17 (G): N 108.480 108.480 106.893 1.587 RESID 17 (G): C 174.065 174.065 175.188 -1.123 RESID 17 (G): CA 45.173 45.173 45.008 0.165 RESID 17 (G): H 8.248 8.248 8.540 -0.292 RESID 18 (Q): N 119.688 119.688 119.291 0.397 RESID 18 (Q): HA 4.340 4.340 4.199 0.141 RESID 18 (Q): C 175.834 175.834 175.994 -0.160 RESID 18 (Q): CA 55.815 55.815 57.013 -1.198 RESID 18 (Q): CB 29.330 29.330 29.084 0.246 RESID 18 (Q): H 8.312 8.312 8.301 0.011 RESID 19 (Q): N 122.017 122.017 118.911 3.106 RESID 19 (Q): HA 4.375 4.375 4.510 -0.135 RESID 19 (Q): C 175.785 175.785 175.290 0.495 RESID 19 (Q): CA 55.805 55.805 54.992 0.813 RESID 19 (Q): CB 29.620 29.620 29.987 -0.367 RESID 19 (Q): H 8.523 8.523 7.972 0.551 RESID 20 (V): N 122.351 122.351 122.423 -0.072 RESID 20 (V): HA 4.018 4.018 3.811 0.207 RESID 20 (V): C 175.086 175.086 175.232 -0.146 RESID 20 (V): CA 62.307 62.307 62.859 -0.552 RESID 20 (V): CB 33.216 33.216 31.734 1.482 RESID 20 (V): H 8.348 8.348 8.512 -0.164 RESID 21 (D): N 125.283 125.283 122.024 3.259 RESID 21 (D): HA 4.726 4.726 4.735 -0.009 RESID 21 (D): C 177.381 177.381 176.814 0.567 RESID 21 (D): CA 53.302 53.302 53.199 0.103 RESID 21 (D): CB 40.855 40.855 42.524 -1.669 RESID 21 (D): H 8.544 8.544 8.187 0.357 RESID 22 (L): N 126.531 126.531 125.940 0.591 RESID 22 (L): HA 4.066 4.066 4.066 -0.000 RESID 22 (L): C 178.265 178.265 177.900 0.365 RESID 22 (L): CA 57.590 57.590 57.990 -0.400 RESID 22 (L): CB 42.148 42.148 41.052 1.096 RESID 22 (L): H 8.787 8.787 8.727 0.060 RESID 23 (A): N 120.452 120.452 120.429 0.023 RESID 23 (A): HA 4.194 4.194 4.769 -0.575 RESID 23 (A): C 178.142 178.142 179.578 -1.436 RESID 23 (A): CA 54.124 54.124 54.028 0.096 RESID 23 (A): CB 18.156 18.156 18.620 -0.464 RESID 23 (A): H 8.513 8.513 7.879 0.634 RESID 24 (S): N 111.063 111.063 114.870 -3.807 RESID 24 (S): HA 4.339 4.339 4.285 0.054 RESID 24 (S): C 174.286 174.286 175.961 -1.675 RESID 24 (S): CA 60.101 60.101 61.487 -1.386 RESID 24 (S): CB 63.638 63.638 63.435 0.203 RESID 24 (S): H 7.760 7.760 8.363 -0.603 RESID 25 (V): N 117.027 117.027 119.138 -2.111 RESID 25 (V): HA 4.326 4.326 4.110 0.216 RESID 25 (V): C 175.146 175.146 175.166 -0.020 RESID 25 (V): CA 62.787 62.787 63.239 -0.452 RESID 25 (V): CB 34.183 34.183 33.204 0.979 RESID 25 (V): H 7.313 7.313 7.698 -0.385 RESID 26 (L): N 121.654 121.654 121.781 -0.127 RESID 26 (L): HA 4.463 4.463 4.659 -0.196 RESID 26 (L): C 173.820 173.820 175.459 -1.639 RESID 26 (L): CA 52.806 52.806 53.529 -0.723 RESID 26 (L): CB 39.543 39.543 42.008 -2.465 RESID 26 (L): H 8.334 8.334 8.039 0.295 RESID 27 (T): N 108.991 108.991 114.587 -5.596 RESID 27 (T): HA 4.633 4.633 4.857 -0.224 RESID 27 (T): C 173.967 173.967 174.352 -0.385 RESID 27 (T): CA 59.363 59.363 58.779 0.584 RESID 27 (T): CB 68.558 68.558 68.964 -0.406 RESID 27 (T): H 6.617 6.617 8.366 -1.749 RESID 28 (P): HA 3.716 3.716 3.455 0.261 RESID 28 (P): C 177.534 177.534 177.907 -0.373 RESID 28 (P): CA 66.107 66.107 65.031 1.076 RESID 28 (P): CB 31.698 31.698 31.058 0.640 RESID 29 (E): N 114.505 114.505 115.177 -0.672 RESID 29 (E): HA 3.848 3.848 4.244 -0.396 RESID 29 (E): C 178.609 178.609 177.632 0.977 RESID 29 (E): CA 59.848 59.848 58.400 1.448 RESID 29 (E): CB 29.137 29.137 28.727 0.410 RESID 29 (E): H 8.330 8.330 8.700 -0.370 RESID 30 (I): N 118.615 118.615 118.406 0.209 RESID 30 (I): HA 3.818 3.818 3.907 -0.089 RESID 30 (I): C 177.209 177.209 177.132 0.077 RESID 30 (I): CA 63.237 63.237 63.357 -0.120 RESID 30 (I): CB 38.696 38.696 38.553 0.143 RESID 30 (I): H 7.257 7.257 7.476 -0.219 RESID 31 (M): N 111.899 111.899 116.756 -4.857 RESID 31 (M): HA 4.534 4.534 4.304 0.230 RESID 31 (M): C 178.584 178.584 177.413 1.171 RESID 31 (M): CA 53.801 53.801 54.205 -0.404 RESID 31 (M): CB 30.620 30.620 31.297 -0.677 RESID 31 (M): H 8.206 8.206 7.393 0.813 RESID 32 (A): N 124.526 124.526 124.757 -0.231 RESID 32 (A): HA 4.092 4.092 4.150 -0.058 RESID 32 (A): C 175.174 175.174 176.389 -1.215 RESID 32 (A): CA 57.902 57.902 56.919 0.983 RESID 32 (A): CB 15.909 15.909 16.170 -0.261 RESID 32 (A): H 8.416 8.416 7.927 0.489 RESID 33 (P): HA 4.293 4.293 4.279 0.014 RESID 33 (P): C 178.002 178.002 176.957 1.045 RESID 33 (P): CA 65.300 65.300 64.981 0.319 RESID 33 (P): CB 31.202 31.202 31.149 0.053 RESID 34 (I): N 116.007 116.007 117.731 -1.724 RESID 34 (I): HA 3.098 3.098 2.963 0.135 RESID 34 (I): C 176.914 176.914 177.886 -0.972 RESID 34 (I): CA 64.231 64.231 64.473 -0.242 RESID 34 (I): CB 38.638 38.638 37.732 0.906 RESID 34 (I): H 6.426 6.426 7.238 -0.812 RESID 35 (L): N 113.851 113.851 118.845 -4.994 RESID 35 (L): HA 3.908 3.908 4.272 -0.364 RESID 35 (L): C 176.865 176.865 177.901 -1.036 RESID 35 (L): CA 56.152 56.152 56.510 -0.358 RESID 35 (L): CB 42.046 42.046 41.264 0.782 RESID 35 (L): H 8.135 8.135 8.200 -0.065 RESID 36 (A): N 115.531 115.531 118.552 -3.021 RESID 36 (A): HA 4.010 4.010 4.366 -0.356 RESID 36 (A): C 176.497 176.497 176.983 -0.486 RESID 36 (A): CA 52.308 52.308 52.531 -0.223 RESID 36 (A): CB 19.114 19.114 19.241 -0.127 RESID 36 (A): H 7.340 7.340 7.302 0.038 RESID 37 (N): N 119.135 119.135 117.799 1.336 RESID 37 (N): HA 4.594 4.594 4.857 -0.263 RESID 37 (N): C 175.613 175.613 175.661 -0.048 RESID 37 (N): CA 54.564 54.564 51.919 2.645 RESID 37 (N): CB 40.740 40.740 40.201 0.539 RESID 37 (N): H 7.208 7.208 7.672 -0.464 RESID 38 (A): N 130.194 130.194 129.262 0.932 RESID 38 (A): HA 3.989 3.989 4.235 -0.246 RESID 38 (A): C 179.714 179.714 178.505 1.209 RESID 38 (A): CA 55.721 55.721 54.950 0.771 RESID 38 (A): CB 18.879 18.879 18.815 0.064 RESID 38 (A): H 9.169 9.169 8.937 0.232 RESID 39 (D): N 118.429 118.429 118.497 -0.068 RESID 39 (D): HA 4.529 4.529 4.436 0.093 RESID 39 (D): C 179.223 179.223 178.203 1.020 RESID 39 (D): CA 57.618 57.618 57.179 0.439 RESID 39 (D): CB 40.536 40.536 41.055 -0.519 RESID 39 (D): H 7.875 7.875 7.965 -0.090 RESID 40 (V): N 122.487 122.487 116.057 6.430 RESID 40 (V): HA 3.400 3.400 3.762 -0.362 RESID 40 (V): C 178.560 178.560 177.636 0.924 RESID 40 (V): CA 67.110 67.110 65.595 1.515 RESID 40 (V): CB 31.550 31.550 31.872 -0.323 RESID 40 (V): H 8.553 8.553 7.490 1.063 RESID 41 (Q): N 117.346 117.346 119.797 -2.451 RESID 41 (Q): HA 3.679 3.679 3.949 -0.270 RESID 41 (Q): C 178.609 178.609 178.390 0.219 RESID 41 (Q): CA 61.220 61.220 59.286 1.934 RESID 41 (Q): CB 26.851 26.851 28.322 -1.471 RESID 41 (Q): H 8.682 8.682 7.766 0.916 RESID 42 (E): N 117.437 117.437 119.503 -2.066 RESID 42 (E): HA 4.058 4.058 4.066 -0.009 RESID 42 (E): C 178.683 178.683 179.051 -0.368 RESID 42 (E): CA 59.653 59.653 59.216 0.437 RESID 42 (E): CB 29.668 29.668 29.504 0.164 RESID 42 (E): H 7.746 7.746 7.930 -0.184 RESID 43 (R): N 115.123 115.123 117.787 -2.664 RESID 43 (R): HA 4.226 4.226 4.158 0.068 RESID 43 (R): C 176.890 176.890 178.546 -1.656 RESID 43 (R): CA 56.570 56.570 58.039 -1.469 RESID 43 (R): CB 30.047 30.047 30.179 -0.132 RESID 43 (R): H 7.431 7.431 7.607 -0.176 RESID 44 (L): N 117.235 117.235 118.965 -1.730 RESID 44 (L): HA 4.442 4.442 4.371 0.071 RESID 44 (L): C 177.528 177.528 179.116 -1.588 RESID 44 (L): CA 56.133 56.133 56.329 -0.196 RESID 44 (L): CB 41.713 41.713 41.878 -0.165 RESID 44 (L): H 7.838 7.838 7.646 0.192 RESID 45 (L): N 118.929 118.929 121.431 -2.502 RESID 45 (L): HA 4.111 4.111 4.080 0.031 RESID 45 (L): C 175.956 175.956 176.840 -0.884 RESID 45 (L): CA 59.561 59.561 60.184 -0.623 RESID 45 (L): CB 40.081 40.081 39.036 1.045 RESID 45 (L): H 7.371 7.371 8.014 -0.643 RESID 46 (P): HA 4.218 4.218 4.151 0.067 RESID 46 (P): C 176.530 176.530 176.662 -0.132 RESID 46 (P): CA 65.055 65.055 64.485 0.570 RESID 46 (P): CB 30.885 30.885 30.973 -0.088 RESID 47 (Y): N 114.451 114.451 113.398 1.053 RESID 47 (Y): HA 4.403 4.403 4.629 -0.226 RESID 47 (Y): C 174.974 174.974 175.429 -0.455 RESID 47 (Y): CA 57.284 57.284 57.053 0.231 RESID 47 (Y): CB 38.288 38.288 39.043 -0.755 RESID 47 (Y): H 7.901 7.901 7.680 0.221 RESID 48 (L): N 124.290 124.290 124.697 -0.407 RESID 48 (L): HA 4.643 4.643 4.295 0.348 RESID 48 (L): C 175.097 175.097 175.247 -0.150 RESID 48 (L): CA 53.350 53.350 53.399 -0.049 RESID 48 (L): CB 43.576 43.576 42.218 1.358 RESID 48 (L): H 7.524 7.524 7.253 0.271 RESID 49 (P): HA 4.412 4.412 4.558 -0.146 RESID 49 (P): C 176.351 176.351 176.335 0.016 RESID 49 (P): CA 62.669 62.669 62.487 0.182 RESID 49 (P): CB 32.153 32.153 32.337 -0.184 RESID 50 (S): N 115.906 115.906 118.544 -2.638 RESID 50 (S): HA 4.200 4.200 4.242 -0.042 RESID 50 (S): C 176.030 176.030 175.695 0.335 RESID 50 (S): CA 59.744 59.744 60.795 -1.051 RESID 50 (S): CB 63.201 63.201 62.849 0.352 RESID 50 (S): H 8.388 8.388 8.634 -0.246 RESID 51 (G): N 113.882 113.882 112.969 0.913 RESID 51 (G): C 174.139 174.139 174.138 0.001 RESID 51 (G): CA 45.354 45.354 45.007 0.347 RESID 51 (G): H 8.752 8.752 8.596 0.156 RESID 52 (E): N 119.796 119.796 121.594 -1.798 RESID 52 (E): HA 4.580 4.580 4.706 -0.126 RESID 52 (E): C 175.171 175.171 175.425 -0.254 RESID 52 (E): CA 55.387 55.387 55.341 0.046 RESID 52 (E): CB 31.070 31.070 31.421 -0.351 RESID 52 (E): H 7.778 7.778 7.854 -0.076 RESID 53 (S): N 114.056 114.056 115.554 -1.498 RESID 53 (S): HA 4.690 4.690 4.768 -0.078 RESID 53 (S): C 173.451 173.451 173.673 -0.222 RESID 53 (S): CA 57.553 57.553 57.151 0.402 RESID 53 (S): CB 65.558 65.558 65.507 0.051 RESID 53 (S): H 8.476 8.476 8.366 0.110 RESID 54 (L): N 123.576 123.576 123.658 -0.082 RESID 54 (L): HA 4.688 4.688 4.584 0.104 RESID 54 (L): C 174.999 174.999 175.195 -0.196 RESID 54 (L): CA 52.525 52.525 53.153 -0.628 RESID 54 (L): CB 42.576 42.576 41.715 0.862 RESID 54 (L): H 8.640 8.640 8.355 0.285 RESID 55 (P): HA 4.516 4.516 4.727 -0.211 RESID 55 (P): C 175.771 175.771 176.889 -1.118 RESID 55 (P): CA 62.600 62.600 62.142 0.458 RESID 55 (P): CB 32.288 32.288 32.631 -0.343 RESID 56 (Q): N 117.006 117.006 120.461 -3.455 RESID 56 (Q): HA 4.459 4.459 4.292 0.167 RESID 56 (Q): C 176.325 176.325 176.903 -0.578 RESID 56 (Q): CA 56.637 56.637 57.132 -0.495 RESID 56 (Q): CB 31.129 31.129 29.575 1.554 RESID 56 (Q): H 8.720 8.720 8.604 0.116 RESID 57 (T): N 107.255 107.255 111.533 -4.278 RESID 57 (T): HA 4.735 4.735 4.454 0.281 RESID 57 (T): C 174.409 174.409 175.350 -0.941 RESID 57 (T): CA 59.681 59.681 60.549 -0.868 RESID 57 (T): CB 72.075 72.075 70.144 1.931 RESID 57 (T): H 7.515 7.515 8.676 -1.161 RESID 58 (A): N 125.331 125.331 128.045 -2.714 RESID 58 (A): HA 3.951 3.951 3.959 -0.008 RESID 58 (A): C 179.346 179.346 179.505 -0.159 RESID 58 (A): CA 54.853 54.853 55.040 -0.187 RESID 58 (A): CB 17.836 17.836 18.364 -0.528 RESID 58 (A): H 8.976 8.976 8.806 0.170 RESID 59 (D): N 116.879 116.879 117.513 -0.634 RESID 59 (D): HA 4.315 4.315 4.316 -0.001 RESID 59 (D): C 177.921 177.921 177.869 0.052 RESID 59 (D): CA 57.133 57.133 57.519 -0.386 RESID 59 (D): CB 41.049 41.049 40.857 0.192 RESID 59 (D): H 8.484 8.484 8.650 -0.166 RESID 60 (E): N 118.157 118.157 119.103 -0.946 RESID 60 (E): HA 4.146 4.146 4.073 0.073 RESID 60 (E): C 179.567 179.567 178.891 0.676 RESID 60 (E): CA 58.737 58.737 58.854 -0.117 RESID 60 (E): CB 30.733 30.733 29.237 1.496 RESID 60 (E): H 7.737 7.737 7.558 0.179 RESID 61 (I): N 120.988 120.988 122.019 -1.031 RESID 61 (I): HA 3.654 3.654 3.579 0.075 RESID 61 (I): C 175.907 175.907 177.902 -1.995 RESID 61 (I): CA 64.350 64.350 65.561 -1.211 RESID 61 (I): CB 37.263 37.263 37.793 -0.530 RESID 61 (I): H 7.948 7.948 8.059 -0.111 RESID 62 (Q): N 116.321 116.321 117.374 -1.053 RESID 62 (Q): HA 3.886 3.886 4.000 -0.114 RESID 62 (Q): C 177.135 177.135 178.343 -1.208 RESID 62 (Q): CA 58.441 58.441 58.191 0.250 RESID 62 (Q): CB 29.241 29.241 27.935 1.306 RESID 62 (Q): H 8.062 8.062 7.784 0.278 RESID 63 (N): N 113.530 113.530 117.533 -4.003 RESID 63 (N): HA 4.837 4.837 4.574 0.263 RESID 63 (N): C 176.423 176.423 177.381 -0.958 RESID 63 (N): CA 54.726 54.726 55.437 -0.711 RESID 63 (N): CB 40.231 40.231 38.600 1.631 RESID 63 (N): H 8.157 8.157 7.849 0.308 RESID 64 (T): N 112.828 112.828 114.918 -2.090 RESID 64 (T): HA 4.468 4.468 4.266 0.202 RESID 64 (T): C 174.900 174.900 174.903 -0.003 RESID 64 (T): CA 63.656 63.656 65.510 -1.854 RESID 64 (T): CB 70.069 70.069 69.824 0.245 RESID 64 (T): H 8.052 8.052 8.316 -0.264 RESID 65 (L): N 121.163 121.163 123.446 -2.283 RESID 65 (L): HA 4.452 4.452 4.657 -0.205 RESID 65 (L): C 177.970 177.970 176.721 1.249 RESID 65 (L): CA 55.758 55.758 54.034 1.724 RESID 65 (L): CB 41.971 41.971 39.835 2.136 RESID 65 (L): H 7.658 7.658 8.132 -0.474 RESID 68 (P): HA 4.271 4.271 4.522 -0.251 RESID 68 (P): C 179.697 179.697 178.941 0.756 RESID 68 (P): CA 65.786 65.786 65.903 -0.117 RESID 68 (P): CB 31.335 31.335 31.790 -0.455 RESID 69 (Q): N 117.154 117.154 116.845 0.309 RESID 69 (Q): HA 4.195 4.195 4.248 -0.053 RESID 69 (Q): C 179.121 179.121 178.310 0.811 RESID 69 (Q): CA 58.598 58.598 58.482 0.116 RESID 69 (Q): CB 29.159 29.159 28.189 0.970 RESID 69 (Q): H 7.567 7.567 8.646 -1.079 RESID 70 (F): N 123.399 123.399 121.146 2.253 RESID 70 (F): HA 4.164 4.164 4.145 0.019 RESID 70 (F): C 176.816 176.816 177.142 -0.326 RESID 70 (F): CA 61.873 61.873 61.204 0.669 RESID 70 (F): CB 38.765 38.765 38.771 -0.006 RESID 70 (F): H 8.952 8.952 8.247 0.705 RESID 71 (Q): N 117.543 117.543 117.730 -0.187 RESID 71 (Q): HA 3.708 3.708 3.647 0.061 RESID 71 (Q): C 179.444 179.444 178.583 0.861 RESID 71 (Q): CA 59.289 59.289 59.144 0.145 RESID 71 (Q): CB 27.736 27.736 28.418 -0.682 RESID 71 (Q): H 8.548 8.548 8.671 -0.123 RESID 72 (Q): N 119.855 119.855 119.361 0.494 RESID 72 (Q): HA 4.146 4.146 4.024 0.122 RESID 72 (Q): C 178.830 178.830 178.316 0.514 RESID 72 (Q): CA 59.117 59.117 58.718 0.400 RESID 72 (Q): CB 28.608 28.608 28.571 0.037 RESID 72 (Q): H 7.924 7.924 7.518 0.406 RESID 73 (A): N 124.052 124.052 122.463 1.589 RESID 73 (A): HA 4.152 4.152 4.163 -0.011 RESID 73 (A): C 179.616 179.616 179.667 -0.051 RESID 73 (A): CA 55.371 55.371 54.775 0.596 RESID 73 (A): CB 16.831 16.831 18.574 -1.743 RESID 73 (A): H 7.947 7.947 8.168 -0.221 RESID 74 (L): N 117.950 117.950 118.799 -0.849 RESID 74 (L): HA 3.833 3.833 4.035 -0.202 RESID 74 (L): C 179.739 179.739 178.548 1.191 RESID 74 (L): CA 57.329 57.329 56.107 1.222 RESID 74 (L): CB 41.286 41.286 41.123 0.162 RESID 74 (L): H 8.414 8.414 8.364 0.050 RESID 75 (G): N 108.874 108.874 107.826 1.048 RESID 75 (G): C 176.939 176.939 175.742 1.197 RESID 75 (G): CA 47.108 47.108 47.393 -0.285 RESID 75 (G): H 8.131 8.131 7.957 0.174 RESID 76 (M): N 122.549 122.549 120.239 2.310 RESID 76 (M): HA 4.009 4.009 4.197 -0.188 RESID 76 (M): C 176.890 176.890 177.656 -0.766 RESID 76 (M): CA 59.240 59.240 58.597 0.643 RESID 76 (M): CB 33.773 33.773 32.254 1.519 RESID 76 (M): H 7.785 7.785 7.679 0.106 RESID 77 (F): N 118.831 118.831 122.512 -3.681 RESID 77 (F): HA 3.748 3.748 4.071 -0.323 RESID 77 (F): C 175.883 175.883 176.921 -1.038 RESID 77 (F): CA 61.756 61.756 62.229 -0.473 RESID 77 (F): CB 39.119 39.119 39.113 0.006 RESID 77 (F): H 8.415 8.415 7.979 0.436 RESID 78 (S): N 114.446 114.446 115.682 -1.236 RESID 78 (S): HA 3.607 3.607 4.010 -0.403 RESID 78 (S): C 175.637 175.637 176.534 -0.897 RESID 78 (S): CA 61.685 61.685 62.409 -0.724 RESID 78 (S): CB 62.908 62.908 62.707 0.201 RESID 78 (S): H 8.789 8.789 8.547 0.242 RESID 79 (A): N 123.856 123.856 124.340 -0.484 RESID 79 (A): HA 3.880 3.880 3.693 0.187 RESID 79 (A): C 180.082 180.082 178.453 1.629 RESID 79 (A): CA 54.847 54.847 54.715 0.132 RESID 79 (A): CB 17.305 17.305 17.722 -0.417 RESID 79 (A): H 7.339 7.339 7.991 -0.652 RESID 80 (A): N 120.779 120.779 121.077 -0.298 RESID 80 (A): HA 3.889 3.889 3.819 0.070 RESID 80 (A): C 180.696 180.696 179.291 1.405 RESID 80 (A): CA 54.375 54.375 54.372 0.003 RESID 80 (A): CB 18.152 18.152 18.274 -0.122 RESID 80 (A): H 7.615 7.615 7.694 -0.079 RESID 81 (L): N 122.379 122.379 119.884 2.495 RESID 81 (L): HA 3.652 3.652 3.746 -0.094 RESID 81 (L): C 180.942 180.942 178.714 2.228 RESID 81 (L): CA 57.263 57.263 57.342 -0.079 RESID 81 (L): CB 41.313 41.313 41.684 -0.370 RESID 81 (L): H 8.774 8.774 7.925 0.849 RESID 82 (A): N 122.212 122.212 121.189 1.023 RESID 82 (A): HA 4.329 4.329 4.224 0.105 RESID 82 (A): C 178.044 178.044 179.897 -1.853 RESID 82 (A): CA 54.089 54.089 54.544 -0.455 RESID 82 (A): CB 18.152 18.152 18.311 -0.159 RESID 82 (A): H 8.244 8.244 8.240 0.004 RESID 83 (S): N 110.518 110.518 111.824 -1.306 RESID 83 (S): HA 4.447 4.447 4.273 0.174 RESID 83 (S): C 175.760 175.760 175.560 0.200 RESID 83 (S): CA 59.827 59.827 59.583 0.244 RESID 83 (S): CB 64.836 64.836 63.429 1.407 RESID 83 (S): H 7.375 7.375 7.902 -0.527 RESID 84 (G): N 109.085 109.085 108.946 0.139 RESID 84 (G): C 176.374 176.374 176.078 0.296 RESID 84 (G): CA 46.059 46.059 46.014 0.045 RESID 84 (G): H 7.820 7.820 8.071 -0.251 RESID 85 (Q): N 116.221 116.221 120.277 -4.056 RESID 85 (Q): HA 4.237 4.237 4.096 0.141 RESID 85 (Q): C 176.693 176.693 176.691 0.002 RESID 85 (Q): CA 57.123 57.123 57.959 -0.836 RESID 85 (Q): CB 29.627 29.627 28.985 0.641 RESID 85 (Q): H 7.879 7.879 7.809 0.070 RESID 86 (L): N 114.634 114.634 118.549 -3.915 RESID 86 (L): HA 4.436 4.436 4.460 -0.024 RESID 86 (L): C 177.855 177.855 177.136 0.719 RESID 86 (L): CA 54.567 54.567 53.447 1.120 RESID 86 (L): CB 42.206 42.206 41.834 0.372 RESID 86 (L): H 8.193 8.193 7.446 0.747 RESID 87 (G): N 107.332 107.332 109.083 -1.751 RESID 87 (G): C 173.746 173.746 173.794 -0.048 RESID 87 (G): CA 49.321 49.321 47.509 1.812 RESID 87 (G): H 7.674 7.674 7.597 0.077 RESID 88 (P): HA 4.450 4.450 4.310 0.140 RESID 88 (P): C 177.801 177.801 178.405 -0.604 RESID 88 (P): CA 64.842 64.842 65.059 -0.217 RESID 88 (P): CB 32.188 32.188 31.151 1.037 RESID 89 (L): N 114.355 114.355 117.603 -3.248 RESID 89 (L): HA 4.392 4.392 4.135 0.257 RESID 89 (L): C 178.461 178.461 178.990 -0.529 RESID 89 (L): CA 55.564 55.564 57.341 -1.777 RESID 89 (L): CB 42.794 42.794 41.268 1.526 RESID 89 (L): H 7.515 7.515 7.996 -0.481 RESID 90 (M): N 114.141 114.141 118.623 -4.482 RESID 90 (M): HA 4.957 4.957 4.629 0.328 RESID 90 (M): C 177.381 177.381 177.937 -0.556 RESID 90 (M): CA 55.778 55.778 56.204 -0.426 RESID 90 (M): CB 31.794 31.794 31.118 0.676 RESID 90 (M): H 7.795 7.795 8.179 -0.384 RESID 91 (C): N 116.330 116.330 118.477 -2.147 RESID 91 (C): HA 4.422 4.422 4.252 0.170 RESID 91 (C): C 175.932 175.932 177.372 -1.440 RESID 91 (C): CA 60.075 60.075 61.684 -1.609 RESID 91 (C): CB 27.156 27.156 26.517 0.639 RESID 91 (C): H 8.027 8.027 7.846 0.181 RESID 92 (Q): N 118.006 118.006 119.370 -1.364 RESID 92 (Q): HA 4.364 4.364 4.005 0.359 RESID 92 (Q): C 175.932 175.932 176.391 -0.459 RESID 92 (Q): CA 56.673 56.673 57.802 -1.129 RESID 92 (Q): CB 28.813 28.813 28.361 0.452 RESID 92 (Q): H 7.385 7.385 7.452 -0.067 RESID 93 (F): N 116.985 116.985 116.342 0.643 RESID 93 (F): HA 4.837 4.837 4.694 0.143 RESID 93 (F): C 175.465 175.465 176.081 -0.616 RESID 93 (F): CA 58.373 58.373 57.290 1.083 RESID 93 (F): CB 40.326 40.326 39.333 0.993 RESID 93 (F): H 7.549 7.549 7.313 0.236 RESID 94 (G): N 110.198 110.198 108.985 1.213 RESID 94 (G): C 174.728 174.728 175.043 -0.315 RESID 94 (G): CA 46.713 46.713 45.599 1.114 RESID 94 (G): H 8.394 8.394 7.581 0.813 RESID 95 (L): N 118.734 118.734 122.142 -3.408 RESID 95 (L): HA 4.481 4.481 4.465 0.016 RESID 95 (L): C 173.992 173.992 175.467 -1.475 RESID 95 (L): CA 53.115 53.115 53.706 -0.591 RESID 95 (L): CB 40.183 40.183 41.733 -1.550 RESID 95 (L): H 8.007 8.007 7.668 0.339 RESID 96 (P): HA 4.501 4.501 4.303 0.198 RESID 96 (P): C 177.779 177.779 177.639 0.140 RESID 96 (P): CA 62.721 62.721 63.255 -0.534 RESID 96 (P): CB 32.309 32.309 32.145 0.164 RESID 97 (A): N 128.262 128.262 126.610 1.652 RESID 97 (A): HA 4.014 4.014 3.957 0.057 RESID 97 (A): C 180.402 180.402 179.295 1.107 RESID 97 (A): CA 55.863 55.863 55.087 0.776 RESID 97 (A): CB 18.112 18.112 18.872 -0.760 RESID 97 (A): H 9.103 9.103 8.863 0.240 RESID 98 (E): N 116.009 116.009 119.324 -3.315 RESID 98 (E): HA 4.074 4.074 4.015 0.059 RESID 98 (E): C 179.861 179.861 178.348 1.513 RESID 98 (E): CA 59.867 59.867 59.160 0.707 RESID 98 (E): CB 29.281 29.281 29.183 0.097 RESID 98 (E): H 9.711 9.711 8.511 1.200 RESID 99 (A): N 121.813 121.813 122.814 -1.001 RESID 99 (A): HA 4.001 4.001 4.189 -0.188 RESID 99 (A): C 178.535 178.535 179.427 -0.892 RESID 99 (A): CA 54.696 54.696 54.956 -0.260 RESID 99 (A): CB 18.322 18.322 18.417 -0.095 RESID 99 (A): H 7.652 7.652 7.204 0.448 RESID 100 (V): N 120.280 120.280 119.463 0.817 RESID 100 (V): HA 3.396 3.396 3.804 -0.408 RESID 100 (V): C 178.363 178.363 177.648 0.715 RESID 100 (V): CA 67.552 67.552 65.856 1.696 RESID 100 (V): CB 31.645 31.645 31.987 -0.342 RESID 100 (V): H 7.575 7.575 8.498 -0.923 RESID 101 (E): N 119.439 119.439 120.213 -0.774 RESID 101 (E): HA 4.195 4.195 4.029 0.166 RESID 101 (E): C 178.953 178.953 178.482 0.471 RESID 101 (E): CA 59.366 59.366 59.337 0.029 RESID 101 (E): CB 29.160 29.160 29.157 0.003 RESID 101 (E): H 8.321 8.321 8.232 0.089 RESID 102 (A): N 120.423 120.423 121.499 -1.076 RESID 102 (A): HA 4.245 4.245 4.153 0.092 RESID 102 (A): C 180.156 180.156 179.743 0.413 RESID 102 (A): CA 55.210 55.210 55.052 0.158 RESID 102 (A): CB 18.152 18.152 18.216 -0.064 RESID 102 (A): H 7.558 7.558 7.745 -0.187 RESID 103 (A): N 119.493 119.493 120.739 -1.246 RESID 103 (A): HA 3.903 3.903 3.805 0.098 RESID 103 (A): C 180.328 180.328 179.107 1.221 RESID 103 (A): CA 54.802 54.802 54.990 -0.188 RESID 103 (A): CB 18.123 18.123 18.293 -0.170 RESID 103 (A): H 8.425 8.425 8.453 -0.028 RESID 104 (N): N 119.350 119.350 116.019 3.331 RESID 104 (N): HA 4.583 4.583 4.484 0.099 RESID 104 (N): C 176.792 176.792 177.439 -0.647 RESID 104 (N): CA 56.005 56.005 56.030 -0.025 RESID 104 (N): CB 38.334 38.334 38.804 -0.470 RESID 104 (N): H 8.401 8.401 7.992 0.409 RESID 105 (K): N 117.002 117.002 116.869 0.133 RESID 105 (K): HA 4.360 4.360 4.219 0.141 RESID 105 (K): C 176.718 176.718 177.396 -0.678 RESID 105 (K): CA 56.252 56.252 56.057 0.195 RESID 105 (K): CB 33.310 33.310 32.857 0.453 RESID 105 (K): H 7.657 7.657 7.851 -0.194 RESID 106 (G): N 108.960 108.960 107.765 1.195 RESID 106 (G): C 173.034 173.034 173.801 -0.767 RESID 106 (G): CA 46.114 46.114 44.873 1.241 RESID 106 (G): H 7.737 7.737 8.071 -0.334 RESID 107 (D): N 118.849 118.849 121.265 -2.416 RESID 107 (D): HA 4.749 4.749 4.993 -0.244 RESID 107 (D): C 175.318 175.318 176.750 -1.432 RESID 107 (D): CA 52.259 52.259 53.195 -0.936 RESID 107 (D): CB 42.032 42.032 41.876 0.156 RESID 107 (D): H 7.790 7.790 8.383 -0.593 RESID 108 (V): N 125.282 125.282 123.153 2.129 RESID 108 (V): HA 3.483 3.483 4.038 -0.555 RESID 108 (V): C 177.209 177.209 177.079 0.130 RESID 108 (V): CA 66.569 66.569 65.095 1.474 RESID 108 (V): CB 32.054 32.054 31.955 0.099 RESID 108 (V): H 8.404 8.404 8.387 0.017 RESID 109 (E): N 120.548 120.548 121.724 -1.176 RESID 109 (E): HA 4.000 4.000 4.229 -0.229 RESID 109 (E): C 179.149 179.149 178.696 0.453 RESID 109 (E): CA 60.077 60.077 58.671 1.406 RESID 109 (E): CB 29.180 29.180 28.466 0.714 RESID 109 (E): H 8.308 8.308 8.347 -0.039 RESID 110 (A): N 121.703 121.703 122.301 -0.598 RESID 110 (A): HA 4.088 4.088 4.128 -0.040 RESID 110 (A): C 180.402 180.402 179.414 0.988 RESID 110 (A): CA 54.343 54.343 54.937 -0.594 RESID 110 (A): CB 18.192 18.192 18.131 0.061 RESID 110 (A): H 8.186 8.186 9.335 -1.149 RESID 111 (F): N 122.282 122.282 120.469 1.813 RESID 111 (F): HA 3.808 3.808 4.114 -0.306 RESID 111 (F): C 175.613 175.613 176.758 -1.145 RESID 111 (F): CA 62.696 62.696 61.221 1.475 RESID 111 (F): CB 39.629 39.629 39.170 0.459 RESID 111 (F): H 8.368 8.368 7.714 0.654 RESID 112 (A): N 120.772 120.772 121.092 -0.320 RESID 112 (A): HA 3.758 3.758 3.872 -0.114 RESID 112 (A): C 179.297 179.297 179.316 -0.019 RESID 112 (A): CA 55.634 55.634 55.453 0.181 RESID 112 (A): CB 18.156 18.156 18.053 0.103 RESID 112 (A): H 8.527 8.527 8.500 0.027 RESID 113 (K): N 116.702 116.702 118.823 -2.121 RESID 113 (K): HA 3.955 3.955 4.005 -0.050 RESID 113 (K): C 178.830 178.830 178.633 0.197 RESID 113 (K): CA 59.289 59.289 59.087 0.202 RESID 113 (K): CB 32.260 32.260 32.567 -0.307 RESID 113 (K): H 8.104 8.104 8.156 -0.052 RESID 114 (A): N 120.004 120.004 121.831 -1.827 RESID 114 (A): HA 4.100 4.100 3.991 0.109 RESID 114 (A): C 179.714 179.714 179.881 -0.167 RESID 114 (A): CA 54.038 54.038 54.940 -0.902 RESID 114 (A): CB 18.533 18.533 18.470 0.063 RESID 114 (A): H 7.846 7.846 8.031 -0.185 RESID 115 (M): N 114.796 114.796 117.127 -2.331 RESID 115 (M): HA 4.413 4.413 3.916 0.497 RESID 115 (M): C 178.093 178.093 178.633 -0.540 RESID 115 (M): CA 54.660 54.660 57.534 -2.874 RESID 115 (M): CB 29.704 29.704 31.606 -1.902 RESID 115 (M): H 7.505 7.505 8.246 -0.741 RESID 116 (Q): N 120.694 120.694 114.323 6.371 RESID 116 (Q): HA 4.112 4.112 4.170 -0.058 RESID 116 (Q): C 176.939 176.939 177.364 -0.425 RESID 116 (Q): CA 57.802 57.802 57.274 0.528 RESID 116 (Q): CB 29.204 29.204 27.654 1.550 RESID 116 (Q): H 7.888 7.888 7.845 0.043 RESID 117 (N): N 117.693 117.693 115.840 1.853 RESID 117 (N): HA 4.647 4.647 4.768 -0.121 RESID 117 (N): C 175.367 175.367 175.180 0.187 RESID 117 (N): CA 53.878 53.878 54.555 -0.677 RESID 117 (N): CB 38.624 38.624 39.544 -0.920 RESID 117 (N): H 8.235 8.235 7.756 0.479 RESID 118 (N): N 118.439 118.439 118.044 0.395 RESID 118 (N): HA 4.716 4.716 4.820 -0.104 RESID 118 (N): C 174.385 174.385 174.519 -0.134 RESID 118 (N): CA 53.760 53.760 54.539 -0.779 RESID 118 (N): CB 39.669 39.669 41.064 -1.395 RESID 118 (N): H 7.934 7.934 7.690 0.244 RESID 119 (A): N 123.366 123.366 124.496 -1.130 RESID 119 (A): HA 4.324 4.324 4.623 -0.299 RESID 119 (A): C 177.234 177.234 175.703 1.531 RESID 119 (A): CA 52.573 52.573 51.031 1.542 RESID 119 (A): CB 19.199 19.199 18.813 0.386 RESID 119 (A): H 7.889 7.889 8.383 -0.494 RESID 120 (K): N 121.786 121.786 124.207 -2.421 RESID 120 (K): HA 4.600 4.600 4.758 -0.158 RESID 120 (K): C 174.483 174.483 175.507 -1.024 RESID 120 (K): CA 54.155 54.155 53.555 0.600 RESID 120 (K): CB 32.545 32.545 32.567 -0.022 RESID 120 (K): H 8.212 8.212 8.043 0.169 RESID 121 (P): HA 4.423 4.423 4.471 -0.048 RESID 121 (P): C 176.976 176.976 176.467 0.509 RESID 121 (P): CA 63.133 63.133 63.871 -0.738 RESID 121 (P): CB 32.061 32.061 31.553 0.508 RESID 122 (E): N 121.477 121.477 115.722 5.755 RESID 122 (E): HA 4.250 4.250 4.301 -0.051 RESID 122 (E): C 176.423 176.423 176.786 -0.363 RESID 122 (E): CA 56.702 56.702 56.609 0.092 RESID 122 (E): CB 30.255 30.255 29.585 0.670 RESID 122 (E): H 8.624 8.624 8.299 0.325 RESID 123 (Q): N 122.463 122.463 118.932 3.531 RESID 123 (Q): HA 4.360 4.360 4.515 -0.155 RESID 123 (Q): C 175.637 175.637 173.699 1.938 RESID 123 (Q): CA 55.728 55.728 55.852 -0.124 RESID 123 (Q): CB 29.638 29.638 31.796 -2.158 RESID 123 (Q): H 8.476 8.476 7.824 0.652 RESID 124 (K): N 123.793 123.793 124.688 -0.895 RESID 124 (K): HA 4.355 4.355 4.794 -0.439 RESID 124 (K): C 176.497 176.497 177.235 -0.738 RESID 124 (K): CA 56.221 56.221 55.728 0.493 RESID 124 (K): CB 33.133 33.133 34.533 -1.400 RESID 124 (K): H 8.484 8.484 8.497 -0.013 RESID 125 (E): N 122.779 122.779 120.345 2.434 RESID 125 (E): HA 4.270 4.270 3.875 0.395 RESID 125 (E): C 176.963 176.963 176.462 0.501 RESID 125 (E): CA 56.769 56.769 57.282 -0.513 RESID 125 (E): CB 30.225 30.225 29.365 0.860 RESID 125 (E): H 8.588 8.588 8.904 -0.316 RESID 126 (G): N 110.231 110.231 110.498 -0.267 RESID 126 (G): C 173.844 173.844 172.834 1.010 RESID 126 (G): CA 45.272 45.272 44.654 0.618 RESID 126 (G): H 8.502 8.502 8.094 0.408 RESID 127 (D): N 120.753 120.753 121.047 -0.294 RESID 127 (D): HA 4.692 4.692 4.817 -0.125 RESID 127 (D): C 176.718 176.718 176.270 0.448 RESID 127 (D): CA 54.349 54.349 52.465 1.884 RESID 127 (D): CB 41.333 41.333 43.699 -2.366 RESID 127 (D): H 8.285 8.285 8.181 0.104 RESID 128 (T): N 114.639 114.639 112.213 2.426 RESID 128 (T): HA 4.312 4.312 4.060 0.252 RESID 128 (T): C 174.704 174.704 175.200 -0.496 RESID 128 (T): CA 62.087 62.087 62.905 -0.818 RESID 128 (T): CB 69.695 69.695 69.042 0.653 RESID 128 (T): H 8.192 8.192 7.970 0.222 RESID 129 (K): N 123.646 123.646 121.236 2.410 RESID 129 (K): HA 4.358 4.358 4.176 0.182 RESID 129 (K): C 176.251 176.251 176.154 0.097 RESID 129 (K): CA 56.548 56.548 56.538 0.010 RESID 129 (K): CB 32.900 32.900 32.048 0.852 RESID 129 (K): H 8.363 8.363 8.191 0.172 RESID 130 (D): N 121.474 121.474 117.127 4.347 RESID 130 (D): HA 4.572 4.572 4.297 0.275 RESID 130 (D): C 175.910 175.910 176.907 -0.997 RESID 130 (D): CA 54.343 54.343 55.839 -1.496 RESID 130 (D): CB 41.276 41.276 40.914 0.361 RESID 130 (D): H 8.368 8.368 8.269 0.099 RESID 131 (K): N 121.960 121.960 118.580 3.380 RESID 131 (K): HA 4.309 4.309 4.012 0.297 RESID 131 (K): C 176.423 176.423 175.981 0.442 RESID 131 (K): CA 56.267 56.267 56.857 -0.590 RESID 131 (K): CB 33.002 33.002 32.386 0.616 RESID 131 (K): H 8.180 8.180 8.013 0.167 RESID 132 (K): N 123.479 123.479 120.897 2.582 RESID 132 (K): HA 4.347 4.347 4.515 -0.168 RESID 132 (K): C 176.399 176.399 175.558 0.841 RESID 132 (K): CA 56.221 56.221 56.208 0.013 RESID 132 (K): CB 32.979 32.979 31.746 1.233 RESID 132 (K): H 8.473 8.473 8.379 0.094 RESID 133 (D): N 121.882 121.882 123.409 -1.527 RESID 133 (D): HA 4.597 4.597 4.481 0.116 RESID 133 (D): C 176.234 176.234 175.769 0.465 RESID 133 (D): CA 54.766 54.766 55.229 -0.463 RESID 133 (D): CB 41.095 41.095 41.380 -0.285 RESID 133 (D): H 8.434 8.434 8.600 -0.166 RESID 134 (E): N 120.653 120.653 121.477 -0.824 RESID 134 (E): HA 4.304 4.304 4.237 0.067 RESID 134 (E): C 176.448 176.448 176.446 0.002 RESID 134 (E): CA 56.717 56.717 56.423 0.294 RESID 134 (E): CB 30.281 30.281 29.971 0.310 RESID 134 (E): H 8.371 8.371 8.235 0.136 RESID 135 (E): N 121.474 121.474 126.673 -5.199 RESID 135 (E): HA 4.309 4.309 4.093 0.216 RESID 135 (E): C 176.521 176.521 175.635 0.886 RESID 135 (E): CA 56.648 56.648 57.584 -0.936 RESID 135 (E): CB 30.298 30.298 30.108 0.190 RESID 135 (E): H 8.381 8.381 8.668 -0.287 RESID 136 (E): N 122.057 122.057 118.480 3.577 RESID 136 (E): HA 4.269 4.269 4.038 0.231 RESID 136 (E): C 176.079 176.079 174.658 1.421 RESID 136 (E): CA 56.562 56.562 56.380 0.182 RESID 136 (E): CB 30.563 30.563 29.710 0.853 RESID 136 (E): H 8.386 8.386 8.357 0.029 RESID 137 (D): N 121.857 121.857 122.968 -1.111 RESID 137 (D): HA 4.609 4.609 4.772 -0.163 RESID 137 (D): C 176.251 176.251 176.646 -0.395 RESID 137 (D): CA 54.317 54.317 53.566 0.751 RESID 137 (D): CB 41.101 41.101 41.818 -0.717 RESID 137 (D): H 8.446 8.446 8.382 0.064 RESID 138 (M): N 121.949 121.949 122.587 -0.638 RESID 138 (M): HA 4.529 4.529 4.680 -0.151 RESID 138 (M): C 176.262 176.262 175.827 0.435 RESID 138 (M): CA 55.436 55.436 56.072 -0.636 RESID 138 (M): CB 32.717 32.717 32.056 0.661 RESID 138 (M): H 8.369 8.369 8.644 -0.275 RESID 139 (S): N 117.507 117.507 121.052 -3.545 RESID 139 (S): HA 4.410 4.410 4.419 -0.009 RESID 139 (S): C 174.483 174.483 175.327 -0.844 RESID 139 (S): CA 58.694 58.694 59.269 -0.575 RESID 139 (S): CB 63.743 63.743 64.070 -0.328 RESID 139 (S): H 8.448 8.448 8.605 -0.157 RESID 140 (L): N 124.863 124.863 121.887 2.976 RESID 140 (L): HA 4.417 4.417 4.272 0.145 RESID 140 (L): C 176.300 176.300 176.649 -0.349 RESID 140 (L): CA 55.087 55.087 55.967 -0.880 RESID 140 (L): CB 42.337 42.337 42.713 -0.376 RESID 140 (L): H 8.322 8.322 8.336 -0.014 N HA C CA CB H RESID 3 (A): 3.713 0.405 0.614 -0.963 1.612 0.567 RESID 4 (I): 0.699 0.041 1.021 -0.553 1.774 0.277 RESID 5 (L): -3.390 -0.279 1.218 0.458 -0.624 0.441 RESID 6 (A): -1.822 -0.260 0.297 0.791 0.504 -0.087 RESID 7 (T): -7.614 0.061 -0.386 -2.154 0.580 -0.518 RESID 8 (M): 1.389 -0.119 0.654 0.395 0.014 0.390 RESID 9 (N): -2.916 -0.165 0.773 -0.270 0.187 -0.402 RESID 10 (V): -1.865 -0.036 -0.687 -1.033 -0.687 0.246 RESID 11 (P): ----- 0.050 -0.162 -0.333 -0.140 ----- RESID 12 (A): 2.183 0.235 1.502 0.232 0.757 0.545 RESID 13 (G): 0.933 ----- -0.028 0.138 ----- 0.074 RESID 14 (P): ----- -0.320 0.969 0.437 -0.579 ----- RESID 15 (A): -1.040 -0.068 1.698 0.157 -0.626 -0.216 RESID 16 (G): 0.968 ----- 0.609 0.064 ----- 0.702 RESID 17 (G): 1.587 ----- -1.123 0.165 ----- -0.292 RESID 18 (Q): 0.397 0.141 -0.160 -1.198 0.246 0.011 RESID 19 (Q): 3.106 -0.135 0.495 0.813 -0.367 0.551 RESID 20 (V): -0.072 0.207 -0.146 -0.552 1.482 -0.164 RESID 21 (D): 3.259 -0.009 0.567 0.103 -1.669 0.357 RESID 22 (L): 0.591 -0.000 0.365 -0.400 1.096 0.060 RESID 23 (A): 0.023 -0.575 -1.436 0.096 -0.464 0.634 RESID 24 (S): -3.807 0.054 -1.675 -1.386 0.203 -0.603 RESID 25 (V): -2.111 0.216 -0.020 -0.452 0.979 -0.385 RESID 26 (L): -0.127 -0.196 -1.639 -0.723 -2.465 0.295 RESID 27 (T): -5.596 -0.224 -0.385 0.584 -0.406 -1.749 RESID 28 (P): ----- 0.261 -0.373 1.076 0.640 ----- RESID 29 (E): -0.672 -0.396 0.977 1.448 0.410 -0.370 RESID 30 (I): 0.209 -0.089 0.077 -0.120 0.143 -0.219 RESID 31 (M): -4.857 0.230 1.171 -0.404 -0.677 0.813 RESID 32 (A): -0.231 -0.058 -1.215 0.983 -0.261 0.489 RESID 33 (P): ----- 0.014 1.045 0.319 0.053 ----- RESID 34 (I): -1.724 0.135 -0.972 -0.242 0.906 -0.812 RESID 35 (L): -4.994 -0.364 -1.036 -0.358 0.782 -0.065 RESID 36 (A): -3.021 -0.356 -0.486 -0.223 -0.127 0.038 RESID 37 (N): 1.336 -0.263 -0.048 2.645 0.539 -0.464 RESID 38 (A): 0.932 -0.246 1.209 0.771 0.064 0.232 RESID 39 (D): -0.068 0.093 1.020 0.439 -0.519 -0.090 RESID 40 (V): 6.430 -0.362 0.924 1.515 -0.323 1.063 RESID 41 (Q): -2.451 -0.270 0.219 1.934 -1.471 0.916 RESID 42 (E): -2.066 -0.009 -0.368 0.437 0.164 -0.184 RESID 43 (R): -2.664 0.068 -1.656 -1.469 -0.132 -0.176 RESID 44 (L): -1.730 0.071 -1.588 -0.196 -0.165 0.192 RESID 45 (L): -2.502 0.031 -0.884 -0.623 1.045 -0.643 RESID 46 (P): ----- 0.067 -0.132 0.570 -0.088 ----- RESID 47 (Y): 1.053 -0.226 -0.455 0.231 -0.755 0.221 RESID 48 (L): -0.407 0.348 -0.150 -0.049 1.358 0.271 RESID 49 (P): ----- -0.146 0.016 0.182 -0.184 ----- RESID 50 (S): -2.638 -0.042 0.335 -1.051 0.352 -0.246 RESID 51 (G): 0.913 ----- 0.001 0.347 ----- 0.156 RESID 52 (E): -1.798 -0.126 -0.254 0.046 -0.351 -0.076 RESID 53 (S): -1.498 -0.078 -0.222 0.402 0.051 0.110 RESID 54 (L): -0.082 0.104 -0.196 -0.628 0.862 0.285 RESID 55 (P): ----- -0.211 -1.118 0.458 -0.343 ----- RESID 56 (Q): -3.455 0.167 -0.578 -0.495 1.554 0.116 RESID 57 (T): -4.278 0.281 -0.941 -0.868 1.931 -1.161 RESID 58 (A): -2.714 -0.008 -0.159 -0.187 -0.528 0.170 RESID 59 (D): -0.634 -0.001 0.052 -0.386 0.192 -0.166 RESID 60 (E): -0.946 0.073 0.676 -0.117 1.496 0.179 RESID 61 (I): -1.031 0.075 -1.995 -1.211 -0.530 -0.111 RESID 62 (Q): -1.053 -0.114 -1.208 0.250 1.306 0.278 RESID 63 (N): -4.003 0.263 -0.958 -0.711 1.631 0.308 RESID 64 (T): -2.090 0.202 -0.003 -1.854 0.245 -0.264 RESID 65 (L): -2.283 -0.205 1.249 1.724 2.136 -0.474 RESID 68 (P): ----- -0.251 0.756 -0.117 -0.455 ----- RESID 69 (Q): 0.309 -0.053 0.811 0.116 0.970 -1.079 RESID 70 (F): 2.253 0.019 -0.326 0.669 -0.006 0.705 RESID 71 (Q): -0.187 0.061 0.861 0.145 -0.682 -0.123 RESID 72 (Q): 0.494 0.122 0.514 0.400 0.037 0.406 RESID 73 (A): 1.589 -0.011 -0.051 0.596 -1.743 -0.221 RESID 74 (L): -0.849 -0.202 1.191 1.222 0.162 0.050 RESID 75 (G): 1.048 ----- 1.197 -0.285 ----- 0.174 RESID 76 (M): 2.310 -0.188 -0.766 0.643 1.519 0.106 RESID 77 (F): -3.681 -0.323 -1.038 -0.473 0.006 0.436 RESID 78 (S): -1.236 -0.403 -0.897 -0.724 0.201 0.242 RESID 79 (A): -0.484 0.187 1.629 0.132 -0.417 -0.652 RESID 80 (A): -0.298 0.070 1.405 0.003 -0.122 -0.079 RESID 81 (L): 2.495 -0.094 2.228 -0.079 -0.370 0.849 RESID 82 (A): 1.023 0.105 -1.853 -0.455 -0.159 0.004 RESID 83 (S): -1.306 0.174 0.200 0.244 1.407 -0.527 RESID 84 (G): 0.139 ----- 0.296 0.045 ----- -0.251 RESID 85 (Q): -4.056 0.141 0.002 -0.836 0.641 0.070 RESID 86 (L): -3.915 -0.024 0.719 1.120 0.372 0.747 RESID 87 (G): -1.751 ----- -0.048 1.812 ----- 0.077 RESID 88 (P): ----- 0.140 -0.604 -0.217 1.037 ----- RESID 89 (L): -3.248 0.257 -0.529 -1.777 1.526 -0.481 RESID 90 (M): -4.482 0.328 -0.556 -0.426 0.676 -0.384 RESID 91 (C): -2.147 0.170 -1.440 -1.609 0.639 0.181 RESID 92 (Q): -1.364 0.359 -0.459 -1.129 0.452 -0.067 RESID 93 (F): 0.643 0.143 -0.616 1.083 0.993 0.236 RESID 94 (G): 1.213 ----- -0.315 1.114 ----- 0.813 RESID 95 (L): -3.408 0.016 -1.475 -0.591 -1.550 0.339 RESID 96 (P): ----- 0.198 0.140 -0.534 0.164 ----- RESID 97 (A): 1.652 0.057 1.107 0.776 -0.760 0.240 RESID 98 (E): -3.315 0.059 1.513 0.707 0.097 1.200 RESID 99 (A): -1.001 -0.188 -0.892 -0.260 -0.095 0.448 RESID 100 (V): 0.817 -0.408 0.715 1.696 -0.342 -0.923 RESID 101 (E): -0.774 0.166 0.471 0.029 0.003 0.089 RESID 102 (A): -1.076 0.092 0.413 0.158 -0.064 -0.187 RESID 103 (A): -1.246 0.098 1.221 -0.188 -0.170 -0.028 RESID 104 (N): 3.331 0.099 -0.647 -0.025 -0.470 0.409 RESID 105 (K): 0.133 0.141 -0.678 0.195 0.453 -0.194 RESID 106 (G): 1.195 ----- -0.767 1.241 ----- -0.334 RESID 107 (D): -2.416 -0.244 -1.432 -0.936 0.156 -0.593 RESID 108 (V): 2.129 -0.555 0.130 1.474 0.099 0.017 RESID 109 (E): -1.176 -0.229 0.453 1.406 0.714 -0.039 RESID 110 (A): -0.598 -0.040 0.988 -0.594 0.061 -1.149 RESID 111 (F): 1.813 -0.306 -1.145 1.475 0.459 0.654 RESID 112 (A): -0.320 -0.114 -0.019 0.181 0.103 0.027 RESID 113 (K): -2.121 -0.050 0.197 0.202 -0.307 -0.052 RESID 114 (A): -1.827 0.109 -0.167 -0.902 0.063 -0.185 RESID 115 (M): -2.331 0.497 -0.540 -2.874 -1.902 -0.741 RESID 116 (Q): 6.371 -0.058 -0.425 0.528 1.550 0.043 RESID 117 (N): 1.853 -0.121 0.187 -0.677 -0.920 0.479 RESID 118 (N): 0.395 -0.104 -0.134 -0.779 -1.395 0.244 RESID 119 (A): -1.130 -0.299 1.531 1.542 0.386 -0.494 RESID 120 (K): -2.421 -0.158 -1.024 0.600 -0.022 0.169 RESID 121 (P): ----- -0.048 0.509 -0.738 0.508 ----- RESID 122 (E): 5.755 -0.051 -0.363 0.092 0.670 0.325 RESID 123 (Q): 3.531 -0.155 1.938 -0.124 -2.158 0.652 RESID 124 (K): -0.895 -0.439 -0.738 0.493 -1.400 -0.013 RESID 125 (E): 2.434 0.395 0.501 -0.513 0.860 -0.316 RESID 126 (G): -0.267 ----- 1.010 0.618 ----- 0.408 RESID 127 (D): -0.294 -0.125 0.448 1.884 -2.366 0.104 RESID 128 (T): 2.426 0.252 -0.496 -0.818 0.653 0.222 RESID 129 (K): 2.410 0.182 0.097 0.010 0.852 0.172 RESID 130 (D): 4.347 0.275 -0.997 -1.496 0.361 0.099 RESID 131 (K): 3.380 0.297 0.442 -0.590 0.616 0.167 RESID 132 (K): 2.582 -0.168 0.841 0.013 1.233 0.094 RESID 133 (D): -1.527 0.116 0.465 -0.463 -0.285 -0.166 RESID 134 (E): -0.824 0.067 0.002 0.294 0.310 0.136 RESID 135 (E): -5.199 0.216 0.886 -0.936 0.190 -0.287 RESID 136 (E): 3.577 0.231 1.421 0.182 0.853 0.029 RESID 137 (D): -1.111 -0.163 -0.395 0.751 -0.717 0.064 RESID 138 (M): -0.638 -0.151 0.435 -0.636 0.661 -0.275 RESID 139 (S): -3.545 -0.009 -0.844 -0.575 -0.328 -0.157 RESID 140 (L): 2.976 0.145 -0.349 -0.880 -0.376 -0.014 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 125 Average Difference: 0.467 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 147 Average Difference: -0.018 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.878 ppm Count: 137 Average Difference: -0.014 +/- 0.881 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 137 Average Difference: -0.008 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.880 ppm Count: 127 Average Difference: -0.124 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 125 Average Difference: -0.024 +/- 0.460 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.930 -0.169 RESID 2 (N): C 174.709 174.709 174.790 -0.081 RESID 2 (N): CA 53.175 53.175 52.654 0.520 RESID 2 (N): CB 38.867 38.867 38.611 0.256 RESID 3 (A): N 124.754 124.754 125.476 -0.722 RESID 3 (A): HA 4.324 4.324 4.410 -0.086 RESID 3 (A): C 177.470 177.470 178.091 -0.621 RESID 3 (A): CA 52.663 52.663 53.046 -0.383 RESID 3 (A): CB 19.151 19.151 19.451 -0.300 RESID 3 (A): H 8.386 8.386 8.602 -0.216 RESID 4 (I): N 120.292 120.292 116.657 3.635 RESID 4 (I): HA 4.113 4.113 4.198 -0.085 RESID 4 (I): C 176.178 176.178 174.731 1.447 RESID 4 (I): CA 61.180 61.180 60.297 0.883 RESID 4 (I): CB 38.334 38.334 36.537 1.797 RESID 4 (I): H 8.148 8.148 7.502 0.646 RESID 5 (L): N 126.295 126.295 128.439 -2.144 RESID 5 (L): HA 4.383 4.383 4.406 -0.023 RESID 5 (L): C 176.963 176.963 176.264 0.699 RESID 5 (L): CA 55.147 55.147 54.241 0.906 RESID 5 (L): CB 42.287 42.287 40.570 1.717 RESID 5 (L): H 8.244 8.244 8.076 0.168 RESID 6 (A): N 124.823 124.823 126.408 -1.585 RESID 6 (A): HA 4.375 4.375 4.509 -0.134 RESID 6 (A): C 177.810 177.810 178.418 -0.608 RESID 6 (A): CA 52.604 52.604 52.914 -0.310 RESID 6 (A): CB 19.279 19.279 19.313 -0.034 RESID 6 (A): H 8.292 8.292 8.049 0.243 RESID 7 (T): N 112.380 112.380 110.232 2.148 RESID 7 (T): HA 4.326 4.326 4.187 0.139 RESID 7 (T): C 174.508 174.508 174.863 -0.355 RESID 7 (T): CA 61.742 61.742 61.630 0.112 RESID 7 (T): CB 69.804 69.804 69.112 0.692 RESID 7 (T): H 8.009 8.009 7.661 0.348 RESID 8 (M): N 122.058 122.058 116.293 5.765 RESID 8 (M): HA 4.529 4.529 4.028 0.501 RESID 8 (M): C 175.564 175.564 174.461 1.103 RESID 8 (M): CA 55.501 55.501 56.472 -0.971 RESID 8 (M): CB 33.045 33.045 30.329 2.716 RESID 8 (M): H 8.274 8.274 8.119 0.155 RESID 9 (N): N 120.173 120.173 118.002 2.171 RESID 9 (N): HA 4.723 4.723 4.832 -0.109 RESID 9 (N): C 174.505 174.505 174.510 -0.005 RESID 9 (N): CA 53.376 53.376 52.786 0.590 RESID 9 (N): CB 38.973 38.973 39.591 -0.618 RESID 9 (N): H 8.463 8.463 7.795 0.668 RESID 10 (V): N 121.649 121.649 124.070 -2.421 RESID 10 (V): HA 4.427 4.427 4.458 -0.031 RESID 10 (V): C 174.237 174.237 174.869 -0.632 RESID 10 (V): CA 59.809 59.809 57.947 1.862 RESID 10 (V): CB 32.642 32.642 33.685 -1.043 RESID 10 (V): H 8.124 8.124 8.496 -0.372 RESID 11 (P): HA 4.411 4.411 4.315 0.096 RESID 11 (P): C 176.429 176.429 176.759 -0.330 RESID 11 (P): CA 63.129 63.129 64.419 -1.290 RESID 11 (P): CB 32.099 32.099 31.702 0.397 RESID 12 (A): N 124.526 124.526 121.699 2.827 RESID 12 (A): HA 4.364 4.364 4.375 -0.011 RESID 12 (A): C 177.884 177.884 176.650 1.234 RESID 12 (A): CA 52.258 52.258 51.520 0.738 RESID 12 (A): CB 19.434 19.434 17.444 1.990 RESID 12 (A): H 8.416 8.416 8.118 0.298 RESID 13 (G): N 108.168 108.168 109.585 -1.417 RESID 13 (G): C 171.855 171.855 172.216 -0.361 RESID 13 (G): CA 44.542 44.542 43.780 0.762 RESID 13 (G): H 8.207 8.207 7.621 0.586 RESID 14 (P): HA 4.424 4.424 4.416 0.008 RESID 14 (P): C 177.176 177.176 176.075 1.101 RESID 14 (P): CA 63.197 63.197 63.213 -0.016 RESID 14 (P): CB 32.086 32.086 32.239 -0.153 RESID 15 (A): N 124.413 124.413 127.609 -3.196 RESID 15 (A): HA 4.350 4.350 4.405 -0.055 RESID 15 (A): C 178.388 178.388 176.343 2.045 RESID 15 (A): CA 52.684 52.684 52.176 0.508 RESID 15 (A): CB 19.033 19.033 20.486 -1.453 RESID 15 (A): H 8.519 8.519 8.310 0.209 RESID 16 (G): N 108.200 108.200 110.653 -2.453 RESID 16 (G): C 174.753 174.753 173.183 1.570 RESID 16 (G): CA 45.374 45.374 45.661 -0.287 RESID 16 (G): H 8.379 8.379 8.114 0.265 RESID 17 (G): N 108.480 108.480 109.006 -0.526 RESID 17 (G): C 174.065 174.065 173.040 1.025 RESID 17 (G): CA 45.173 45.173 44.758 0.415 RESID 17 (G): H 8.248 8.248 9.118 -0.870 RESID 18 (Q): N 119.688 119.688 118.387 1.301 RESID 18 (Q): HA 4.340 4.340 4.413 -0.073 RESID 18 (Q): C 175.834 175.834 176.604 -0.770 RESID 18 (Q): CA 55.815 55.815 55.078 0.737 RESID 18 (Q): CB 29.330 29.330 29.705 -0.375 RESID 18 (Q): H 8.312 8.312 8.353 -0.041 RESID 19 (Q): N 122.017 122.017 116.193 5.824 RESID 19 (Q): HA 4.375 4.375 3.999 0.376 RESID 19 (Q): C 175.785 175.785 175.763 0.022 RESID 19 (Q): CA 55.805 55.805 57.872 -2.067 RESID 19 (Q): CB 29.620 29.620 27.413 2.208 RESID 19 (Q): H 8.523 8.523 8.700 -0.177 RESID 20 (V): N 122.351 122.351 122.300 0.051 RESID 20 (V): HA 4.018 4.018 4.166 -0.148 RESID 20 (V): C 175.086 175.086 174.460 0.626 RESID 20 (V): CA 62.307 62.307 61.697 0.610 RESID 20 (V): CB 33.216 33.216 31.972 1.244 RESID 20 (V): H 8.348 8.348 8.003 0.345 RESID 21 (D): N 125.283 125.283 128.587 -3.304 RESID 21 (D): HA 4.726 4.726 4.844 -0.118 RESID 21 (D): C 177.381 177.381 176.748 0.633 RESID 21 (D): CA 53.302 53.302 52.801 0.501 RESID 21 (D): CB 40.855 40.855 41.572 -0.717 RESID 21 (D): H 8.544 8.544 8.645 -0.101 RESID 22 (L): N 126.531 126.531 125.737 0.794 RESID 22 (L): HA 4.066 4.066 4.063 0.003 RESID 22 (L): C 178.265 178.265 177.946 0.319 RESID 22 (L): CA 57.590 57.590 57.741 -0.151 RESID 22 (L): CB 42.148 42.148 40.810 1.338 RESID 22 (L): H 8.787 8.787 8.483 0.304 RESID 23 (A): N 120.452 120.452 121.255 -0.803 RESID 23 (A): HA 4.194 4.194 4.674 -0.480 RESID 23 (A): C 178.142 178.142 179.567 -1.425 RESID 23 (A): CA 54.124 54.124 54.264 -0.140 RESID 23 (A): CB 18.156 18.156 18.465 -0.309 RESID 23 (A): H 8.513 8.513 7.983 0.530 RESID 24 (S): N 111.063 111.063 114.189 -3.126 RESID 24 (S): HA 4.339 4.339 4.329 0.010 RESID 24 (S): C 174.286 174.286 176.301 -2.015 RESID 24 (S): CA 60.101 60.101 61.037 -0.936 RESID 24 (S): CB 63.638 63.638 63.499 0.139 RESID 24 (S): H 7.760 7.760 8.081 -0.321 RESID 25 (V): N 117.027 117.027 119.607 -2.580 RESID 25 (V): HA 4.326 4.326 4.053 0.273 RESID 25 (V): C 175.146 175.146 175.526 -0.380 RESID 25 (V): CA 62.787 62.787 63.834 -1.047 RESID 25 (V): CB 34.183 34.183 32.868 1.315 RESID 25 (V): H 7.313 7.313 8.003 -0.690 RESID 26 (L): N 121.654 121.654 121.111 0.543 RESID 26 (L): HA 4.463 4.463 4.592 -0.129 RESID 26 (L): C 173.820 173.820 175.376 -1.556 RESID 26 (L): CA 52.806 52.806 53.598 -0.792 RESID 26 (L): CB 39.543 39.543 41.958 -2.415 RESID 26 (L): H 8.334 8.334 8.107 0.227 RESID 27 (T): N 108.991 108.991 114.543 -5.552 RESID 27 (T): HA 4.633 4.633 4.909 -0.276 RESID 27 (T): C 173.967 173.967 173.987 -0.020 RESID 27 (T): CA 59.363 59.363 58.736 0.627 RESID 27 (T): CB 68.558 68.558 68.844 -0.285 RESID 27 (T): H 6.617 6.617 8.290 -1.673 RESID 28 (P): HA 3.716 3.716 3.665 0.051 RESID 28 (P): C 177.534 177.534 177.745 -0.211 RESID 28 (P): CA 66.107 66.107 65.044 1.063 RESID 28 (P): CB 31.698 31.698 30.999 0.699 RESID 29 (E): N 114.505 114.505 114.608 -0.103 RESID 29 (E): HA 3.848 3.848 4.019 -0.171 RESID 29 (E): C 178.609 178.609 177.007 1.602 RESID 29 (E): CA 59.848 59.848 58.515 1.333 RESID 29 (E): CB 29.137 29.137 28.537 0.600 RESID 29 (E): H 8.330 8.330 8.233 0.097 RESID 30 (I): N 118.615 118.615 118.291 0.324 RESID 30 (I): HA 3.818 3.818 3.950 -0.132 RESID 30 (I): C 177.209 177.209 177.460 -0.251 RESID 30 (I): CA 63.237 63.237 63.279 -0.042 RESID 30 (I): CB 38.696 38.696 38.672 0.024 RESID 30 (I): H 7.257 7.257 7.486 -0.229 RESID 31 (M): N 111.899 111.899 117.151 -5.252 RESID 31 (M): HA 4.534 4.534 4.314 0.220 RESID 31 (M): C 178.584 178.584 177.585 0.999 RESID 31 (M): CA 53.801 53.801 54.341 -0.540 RESID 31 (M): CB 30.620 30.620 30.967 -0.347 RESID 31 (M): H 8.206 8.206 7.820 0.386 RESID 32 (A): N 124.526 124.526 124.586 -0.060 RESID 32 (A): HA 4.092 4.092 4.146 -0.054 RESID 32 (A): C 175.174 175.174 176.498 -1.324 RESID 32 (A): CA 57.902 57.902 57.005 0.897 RESID 32 (A): CB 15.909 15.909 16.129 -0.220 RESID 32 (A): H 8.416 8.416 7.931 0.485 RESID 33 (P): HA 4.293 4.293 4.265 0.028 RESID 33 (P): C 178.002 178.002 177.141 0.861 RESID 33 (P): CA 65.300 65.300 65.091 0.209 RESID 33 (P): CB 31.202 31.202 31.189 0.013 RESID 34 (I): N 116.007 116.007 117.545 -1.538 RESID 34 (I): HA 3.098 3.098 3.431 -0.333 RESID 34 (I): C 176.914 176.914 178.237 -1.323 RESID 34 (I): CA 64.231 64.231 64.281 -0.050 RESID 34 (I): CB 38.638 38.638 37.971 0.667 RESID 34 (I): H 6.426 6.426 7.455 -1.029 RESID 35 (L): N 113.851 113.851 118.823 -4.972 RESID 35 (L): HA 3.908 3.908 4.267 -0.359 RESID 35 (L): C 176.865 176.865 177.741 -0.876 RESID 35 (L): CA 56.152 56.152 56.433 -0.281 RESID 35 (L): CB 42.046 42.046 41.273 0.773 RESID 35 (L): H 8.135 8.135 8.263 -0.128 RESID 36 (A): N 115.531 115.531 118.433 -2.902 RESID 36 (A): HA 4.010 4.010 4.315 -0.305 RESID 36 (A): C 176.497 176.497 176.905 -0.408 RESID 36 (A): CA 52.308 52.308 52.529 -0.221 RESID 36 (A): CB 19.114 19.114 19.180 -0.066 RESID 36 (A): H 7.340 7.340 7.347 -0.007 RESID 37 (N): N 119.135 119.135 117.697 1.438 RESID 37 (N): HA 4.594 4.594 4.767 -0.173 RESID 37 (N): C 175.613 175.613 175.762 -0.149 RESID 37 (N): CA 54.564 54.564 51.836 2.728 RESID 37 (N): CB 40.740 40.740 39.461 1.279 RESID 37 (N): H 7.208 7.208 7.637 -0.429 RESID 38 (A): N 130.194 130.194 129.551 0.643 RESID 38 (A): HA 3.989 3.989 4.058 -0.069 RESID 38 (A): C 179.714 179.714 178.595 1.119 RESID 38 (A): CA 55.721 55.721 54.823 0.898 RESID 38 (A): CB 18.879 18.879 18.786 0.093 RESID 38 (A): H 9.169 9.169 8.946 0.223 RESID 39 (D): N 118.429 118.429 118.152 0.277 RESID 39 (D): HA 4.529 4.529 4.505 0.024 RESID 39 (D): C 179.223 179.223 178.158 1.065 RESID 39 (D): CA 57.618 57.618 57.288 0.330 RESID 39 (D): CB 40.536 40.536 41.092 -0.555 RESID 39 (D): H 7.875 7.875 8.203 -0.328 RESID 40 (V): N 122.487 122.487 117.376 5.111 RESID 40 (V): HA 3.400 3.400 3.877 -0.477 RESID 40 (V): C 178.560 178.560 177.555 1.005 RESID 40 (V): CA 67.110 67.110 65.461 1.649 RESID 40 (V): CB 31.550 31.550 31.709 -0.159 RESID 40 (V): H 8.553 8.553 7.535 1.018 RESID 41 (Q): N 117.346 117.346 119.812 -2.466 RESID 41 (Q): HA 3.679 3.679 3.952 -0.273 RESID 41 (Q): C 178.609 178.609 178.331 0.278 RESID 41 (Q): CA 61.220 61.220 59.083 2.137 RESID 41 (Q): CB 26.851 26.851 28.304 -1.453 RESID 41 (Q): H 8.682 8.682 7.789 0.893 RESID 42 (E): N 117.437 117.437 120.312 -2.875 RESID 42 (E): HA 4.058 4.058 4.069 -0.011 RESID 42 (E): C 178.683 178.683 178.395 0.288 RESID 42 (E): CA 59.653 59.653 59.305 0.348 RESID 42 (E): CB 29.668 29.668 29.381 0.287 RESID 42 (E): H 7.746 7.746 8.147 -0.401 RESID 43 (R): N 115.123 115.123 116.274 -1.151 RESID 43 (R): HA 4.226 4.226 4.209 0.017 RESID 43 (R): C 176.890 176.890 177.849 -0.959 RESID 43 (R): CA 56.570 56.570 57.995 -1.425 RESID 43 (R): CB 30.047 30.047 29.983 0.064 RESID 43 (R): H 7.431 7.431 7.701 -0.270 RESID 44 (L): N 117.235 117.235 118.903 -1.668 RESID 44 (L): HA 4.442 4.442 4.442 0.000 RESID 44 (L): C 177.528 177.528 179.022 -1.494 RESID 44 (L): CA 56.133 56.133 55.951 0.182 RESID 44 (L): CB 41.713 41.713 41.877 -0.164 RESID 44 (L): H 7.838 7.838 7.583 0.255 RESID 45 (L): N 118.929 118.929 121.669 -2.740 RESID 45 (L): HA 4.111 4.111 4.067 0.044 RESID 45 (L): C 175.956 175.956 176.773 -0.817 RESID 45 (L): CA 59.561 59.561 60.333 -0.772 RESID 45 (L): CB 40.081 40.081 38.995 1.086 RESID 45 (L): H 7.371 7.371 8.162 -0.791 RESID 46 (P): HA 4.218 4.218 4.151 0.067 RESID 46 (P): C 176.530 176.530 176.665 -0.135 RESID 46 (P): CA 65.055 65.055 64.457 0.598 RESID 46 (P): CB 30.885 30.885 30.939 -0.054 RESID 47 (Y): N 114.451 114.451 113.528 0.923 RESID 47 (Y): HA 4.403 4.403 4.635 -0.232 RESID 47 (Y): C 174.974 174.974 175.459 -0.485 RESID 47 (Y): CA 57.284 57.284 56.911 0.373 RESID 47 (Y): CB 38.288 38.288 38.845 -0.557 RESID 47 (Y): H 7.901 7.901 7.623 0.278 RESID 48 (L): N 124.290 124.290 124.664 -0.374 RESID 48 (L): HA 4.643 4.643 4.309 0.334 RESID 48 (L): C 175.097 175.097 175.446 -0.349 RESID 48 (L): CA 53.350 53.350 53.531 -0.181 RESID 48 (L): CB 43.576 43.576 42.187 1.389 RESID 48 (L): H 7.524 7.524 7.259 0.265 RESID 49 (P): HA 4.412 4.412 4.568 -0.156 RESID 49 (P): C 176.351 176.351 176.197 0.154 RESID 49 (P): CA 62.669 62.669 62.525 0.144 RESID 49 (P): CB 32.153 32.153 32.606 -0.453 RESID 50 (S): N 115.906 115.906 116.989 -1.083 RESID 50 (S): HA 4.200 4.200 4.202 -0.002 RESID 50 (S): C 176.030 176.030 175.492 0.538 RESID 50 (S): CA 59.744 59.744 60.076 -0.332 RESID 50 (S): CB 63.201 63.201 62.979 0.222 RESID 50 (S): H 8.388 8.388 8.459 -0.071 RESID 51 (G): N 113.882 113.882 114.486 -0.604 RESID 51 (G): C 174.139 174.139 174.236 -0.097 RESID 51 (G): CA 45.354 45.354 45.010 0.344 RESID 51 (G): H 8.752 8.752 8.968 -0.216 RESID 52 (E): N 119.796 119.796 120.248 -0.452 RESID 52 (E): HA 4.580 4.580 4.629 -0.049 RESID 52 (E): C 175.171 175.171 175.141 0.030 RESID 52 (E): CA 55.387 55.387 55.353 0.034 RESID 52 (E): CB 31.070 31.070 31.456 -0.386 RESID 52 (E): H 7.778 7.778 7.742 0.036 RESID 53 (S): N 114.056 114.056 115.943 -1.887 RESID 53 (S): HA 4.690 4.690 4.763 -0.073 RESID 53 (S): C 173.451 173.451 173.154 0.297 RESID 53 (S): CA 57.553 57.553 57.482 0.071 RESID 53 (S): CB 65.558 65.558 65.648 -0.090 RESID 53 (S): H 8.476 8.476 8.207 0.269 RESID 54 (L): N 123.576 123.576 124.397 -0.821 RESID 54 (L): HA 4.688 4.688 4.687 0.001 RESID 54 (L): C 174.999 174.999 174.463 0.536 RESID 54 (L): CA 52.525 52.525 52.371 0.154 RESID 54 (L): CB 42.576 42.576 42.336 0.240 RESID 54 (L): H 8.640 8.640 8.312 0.328 RESID 55 (P): HA 4.516 4.516 4.712 -0.196 RESID 55 (P): C 175.771 175.771 176.878 -1.107 RESID 55 (P): CA 62.600 62.600 62.277 0.323 RESID 55 (P): CB 32.288 32.288 32.468 -0.180 RESID 56 (Q): N 117.006 117.006 119.954 -2.948 RESID 56 (Q): HA 4.459 4.459 4.311 0.148 RESID 56 (Q): C 176.325 176.325 176.159 0.166 RESID 56 (Q): CA 56.637 56.637 57.147 -0.509 RESID 56 (Q): CB 31.129 31.129 29.422 1.707 RESID 56 (Q): H 8.720 8.720 9.205 -0.485 RESID 57 (T): N 107.255 107.255 108.091 -0.836 RESID 57 (T): HA 4.735 4.735 4.574 0.161 RESID 57 (T): C 174.409 174.409 175.290 -0.881 RESID 57 (T): CA 59.681 59.681 59.422 0.259 RESID 57 (T): CB 72.075 72.075 70.661 1.414 RESID 57 (T): H 7.515 7.515 7.821 -0.305 RESID 58 (A): N 125.331 125.331 126.286 -0.955 RESID 58 (A): HA 3.951 3.951 3.946 0.005 RESID 58 (A): C 179.346 179.346 179.392 -0.046 RESID 58 (A): CA 54.853 54.853 54.927 -0.074 RESID 58 (A): CB 17.836 17.836 18.222 -0.386 RESID 58 (A): H 8.976 8.976 8.783 0.193 RESID 59 (D): N 116.879 116.879 117.976 -1.097 RESID 59 (D): HA 4.315 4.315 4.312 0.003 RESID 59 (D): C 177.921 177.921 178.119 -0.198 RESID 59 (D): CA 57.133 57.133 57.683 -0.550 RESID 59 (D): CB 41.049 41.049 40.720 0.329 RESID 59 (D): H 8.484 8.484 8.594 -0.110 RESID 60 (E): N 118.157 118.157 118.693 -0.536 RESID 60 (E): HA 4.146 4.146 4.068 0.078 RESID 60 (E): C 179.567 179.567 179.053 0.514 RESID 60 (E): CA 58.737 58.737 58.776 -0.039 RESID 60 (E): CB 30.733 30.733 29.232 1.501 RESID 60 (E): H 7.737 7.737 7.583 0.154 RESID 61 (I): N 120.988 120.988 121.965 -0.977 RESID 61 (I): HA 3.654 3.654 3.666 -0.012 RESID 61 (I): C 175.907 175.907 178.409 -2.502 RESID 61 (I): CA 64.350 64.350 65.177 -0.827 RESID 61 (I): CB 37.263 37.263 37.636 -0.373 RESID 61 (I): H 7.948 7.948 7.984 -0.036 RESID 62 (Q): N 116.321 116.321 118.050 -1.729 RESID 62 (Q): HA 3.886 3.886 4.013 -0.127 RESID 62 (Q): C 177.135 177.135 178.668 -1.533 RESID 62 (Q): CA 58.441 58.441 58.265 0.176 RESID 62 (Q): CB 29.241 29.241 27.777 1.464 RESID 62 (Q): H 8.062 8.062 7.843 0.219 RESID 63 (N): N 113.530 113.530 117.554 -4.024 RESID 63 (N): HA 4.837 4.837 4.545 0.292 RESID 63 (N): C 176.423 176.423 177.014 -0.591 RESID 63 (N): CA 54.726 54.726 56.422 -1.696 RESID 63 (N): CB 40.231 40.231 38.972 1.259 RESID 63 (N): H 8.157 8.157 7.847 0.310 RESID 64 (T): N 112.828 112.828 114.378 -1.550 RESID 64 (T): HA 4.468 4.468 4.390 0.078 RESID 64 (T): C 174.900 174.900 175.148 -0.248 RESID 64 (T): CA 63.656 63.656 65.194 -1.538 RESID 64 (T): CB 70.069 70.069 70.057 0.012 RESID 64 (T): H 8.052 8.052 8.234 -0.182 RESID 65 (L): N 121.163 121.163 123.109 -1.946 RESID 65 (L): HA 4.452 4.452 4.754 -0.302 RESID 65 (L): C 177.970 177.970 176.165 1.805 RESID 65 (L): CA 55.758 55.758 53.590 2.168 RESID 65 (L): CB 41.971 41.971 40.363 1.608 RESID 65 (L): H 7.658 7.658 8.267 -0.609 RESID 68 (P): HA 4.271 4.271 4.322 -0.051 RESID 68 (P): C 179.697 179.697 178.979 0.718 RESID 68 (P): CA 65.786 65.786 65.870 -0.083 RESID 68 (P): CB 31.335 31.335 31.776 -0.441 RESID 69 (Q): N 117.154 117.154 116.404 0.750 RESID 69 (Q): HA 4.195 4.195 4.107 0.088 RESID 69 (Q): C 179.121 179.121 178.286 0.835 RESID 69 (Q): CA 58.598 58.598 58.606 -0.008 RESID 69 (Q): CB 29.159 29.159 27.926 1.233 RESID 69 (Q): H 7.567 7.567 8.721 -1.154 RESID 70 (F): N 123.399 123.399 121.304 2.095 RESID 70 (F): HA 4.164 4.164 4.167 -0.003 RESID 70 (F): C 176.816 176.816 177.086 -0.270 RESID 70 (F): CA 61.873 61.873 61.098 0.775 RESID 70 (F): CB 38.765 38.765 38.645 0.120 RESID 70 (F): H 8.952 8.952 8.034 0.918 RESID 71 (Q): N 117.543 117.543 117.642 -0.099 RESID 71 (Q): HA 3.708 3.708 3.703 0.005 RESID 71 (Q): C 179.444 179.444 178.603 0.841 RESID 71 (Q): CA 59.289 59.289 59.060 0.229 RESID 71 (Q): CB 27.736 27.736 28.517 -0.781 RESID 71 (Q): H 8.548 8.548 8.677 -0.129 RESID 72 (Q): N 119.855 119.855 119.553 0.302 RESID 72 (Q): HA 4.146 4.146 4.026 0.120 RESID 72 (Q): C 178.830 178.830 178.344 0.486 RESID 72 (Q): CA 59.117 59.117 58.711 0.406 RESID 72 (Q): CB 28.608 28.608 28.640 -0.032 RESID 72 (Q): H 7.924 7.924 7.577 0.347 RESID 73 (A): N 124.052 124.052 122.545 1.507 RESID 73 (A): HA 4.152 4.152 4.128 0.024 RESID 73 (A): C 179.616 179.616 179.641 -0.025 RESID 73 (A): CA 55.371 55.371 54.836 0.535 RESID 73 (A): CB 16.831 16.831 18.509 -1.677 RESID 73 (A): H 7.947 7.947 8.339 -0.392 RESID 74 (L): N 117.950 117.950 118.707 -0.757 RESID 74 (L): HA 3.833 3.833 4.001 -0.168 RESID 74 (L): C 179.739 179.739 178.739 1.000 RESID 74 (L): CA 57.329 57.329 56.240 1.089 RESID 74 (L): CB 41.286 41.286 41.181 0.105 RESID 74 (L): H 8.414 8.414 8.307 0.107 RESID 75 (G): N 108.874 108.874 107.376 1.498 RESID 75 (G): C 176.939 176.939 175.705 1.234 RESID 75 (G): CA 47.108 47.108 47.236 -0.128 RESID 75 (G): H 8.131 8.131 7.848 0.283 RESID 76 (M): N 122.549 122.549 120.118 2.431 RESID 76 (M): HA 4.009 4.009 4.236 -0.227 RESID 76 (M): C 176.890 176.890 177.462 -0.572 RESID 76 (M): CA 59.240 59.240 58.521 0.719 RESID 76 (M): CB 33.773 33.773 32.325 1.448 RESID 76 (M): H 7.785 7.785 7.728 0.057 RESID 77 (F): N 118.831 118.831 121.995 -3.164 RESID 77 (F): HA 3.748 3.748 4.003 -0.255 RESID 77 (F): C 175.883 175.883 177.095 -1.212 RESID 77 (F): CA 61.756 61.756 61.944 -0.188 RESID 77 (F): CB 39.119 39.119 39.171 -0.052 RESID 77 (F): H 8.415 8.415 8.143 0.272 RESID 78 (S): N 114.446 114.446 115.268 -0.822 RESID 78 (S): HA 3.607 3.607 3.921 -0.314 RESID 78 (S): C 175.637 175.637 176.535 -0.898 RESID 78 (S): CA 61.685 61.685 61.721 -0.036 RESID 78 (S): CB 62.908 62.908 62.890 0.018 RESID 78 (S): H 8.789 8.789 8.504 0.285 RESID 79 (A): N 123.856 123.856 123.120 0.736 RESID 79 (A): HA 3.880 3.880 3.868 0.012 RESID 79 (A): C 180.082 180.082 178.855 1.227 RESID 79 (A): CA 54.847 54.847 54.575 0.272 RESID 79 (A): CB 17.305 17.305 17.721 -0.416 RESID 79 (A): H 7.339 7.339 7.606 -0.267 RESID 80 (A): N 120.779 120.779 120.728 0.051 RESID 80 (A): HA 3.889 3.889 3.758 0.131 RESID 80 (A): C 180.696 180.696 178.722 1.974 RESID 80 (A): CA 54.375 54.375 54.361 0.014 RESID 80 (A): CB 18.152 18.152 18.286 -0.134 RESID 80 (A): H 7.615 7.615 7.446 0.169 RESID 81 (L): N 122.379 122.379 119.844 2.535 RESID 81 (L): HA 3.652 3.652 3.726 -0.074 RESID 81 (L): C 180.942 180.942 179.301 1.641 RESID 81 (L): CA 57.263 57.263 57.385 -0.122 RESID 81 (L): CB 41.313 41.313 41.621 -0.308 RESID 81 (L): H 8.774 8.774 7.925 0.849 RESID 82 (A): N 122.212 122.212 120.899 1.313 RESID 82 (A): HA 4.329 4.329 4.041 0.288 RESID 82 (A): C 178.044 178.044 179.598 -1.554 RESID 82 (A): CA 54.089 54.089 54.724 -0.635 RESID 82 (A): CB 18.152 18.152 18.051 0.101 RESID 82 (A): H 8.244 8.244 8.483 -0.239 RESID 83 (S): N 110.518 110.518 113.835 -3.317 RESID 83 (S): HA 4.447 4.447 4.306 0.141 RESID 83 (S): C 175.760 175.760 175.666 0.094 RESID 83 (S): CA 59.827 59.827 58.243 1.584 RESID 83 (S): CB 64.836 64.836 62.984 1.852 RESID 83 (S): H 7.375 7.375 7.562 -0.187 RESID 84 (G): N 109.085 109.085 109.250 -0.165 RESID 84 (G): C 176.374 176.374 175.475 0.899 RESID 84 (G): CA 46.059 46.059 45.930 0.129 RESID 84 (G): H 7.820 7.820 8.088 -0.268 RESID 85 (Q): N 116.221 116.221 119.326 -3.105 RESID 85 (Q): HA 4.237 4.237 4.191 0.046 RESID 85 (Q): C 176.693 176.693 176.679 0.014 RESID 85 (Q): CA 57.123 57.123 57.240 -0.117 RESID 85 (Q): CB 29.627 29.627 29.061 0.567 RESID 85 (Q): H 7.879 7.879 7.756 0.123 RESID 86 (L): N 114.634 114.634 119.794 -5.160 RESID 86 (L): HA 4.436 4.436 4.525 -0.089 RESID 86 (L): C 177.855 177.855 177.639 0.216 RESID 86 (L): CA 54.567 54.567 53.630 0.937 RESID 86 (L): CB 42.206 42.206 42.164 0.042 RESID 86 (L): H 8.193 8.193 7.505 0.688 RESID 87 (G): N 107.332 107.332 109.461 -2.129 RESID 87 (G): C 173.746 173.746 173.545 0.201 RESID 87 (G): CA 49.321 49.321 47.788 1.533 RESID 87 (G): H 7.674 7.674 8.485 -0.811 RESID 88 (P): HA 4.450 4.450 4.234 0.216 RESID 88 (P): C 177.801 177.801 178.309 -0.508 RESID 88 (P): CA 64.842 64.842 65.481 -0.639 RESID 88 (P): CB 32.188 32.188 31.253 0.935 RESID 89 (L): N 114.355 114.355 115.822 -1.467 RESID 89 (L): HA 4.392 4.392 3.984 0.408 RESID 89 (L): C 178.461 178.461 178.784 -0.323 RESID 89 (L): CA 55.564 55.564 57.490 -1.926 RESID 89 (L): CB 42.794 42.794 40.751 2.043 RESID 89 (L): H 7.515 7.515 8.070 -0.555 RESID 90 (M): N 114.141 114.141 116.702 -2.561 RESID 90 (M): HA 4.957 4.957 4.682 0.275 RESID 90 (M): C 177.381 177.381 178.432 -1.051 RESID 90 (M): CA 55.778 55.778 56.981 -1.203 RESID 90 (M): CB 31.794 31.794 31.291 0.503 RESID 90 (M): H 7.795 7.795 7.733 0.062 RESID 91 (C): N 116.330 116.330 118.545 -2.215 RESID 91 (C): HA 4.422 4.422 4.176 0.246 RESID 91 (C): C 175.932 175.932 177.081 -1.149 RESID 91 (C): CA 60.075 60.075 62.743 -2.668 RESID 91 (C): CB 27.156 27.156 27.601 -0.445 RESID 91 (C): H 8.027 8.027 7.533 0.494 RESID 92 (Q): N 118.006 118.006 119.450 -1.444 RESID 92 (Q): HA 4.364 4.364 4.115 0.249 RESID 92 (Q): C 175.932 175.932 176.836 -0.904 RESID 92 (Q): CA 56.673 56.673 57.839 -1.166 RESID 92 (Q): CB 28.813 28.813 28.053 0.760 RESID 92 (Q): H 7.385 7.385 7.691 -0.306 RESID 93 (F): N 116.985 116.985 118.886 -1.901 RESID 93 (F): HA 4.837 4.837 4.610 0.227 RESID 93 (F): C 175.465 175.465 175.938 -0.473 RESID 93 (F): CA 58.373 58.373 57.706 0.666 RESID 93 (F): CB 40.326 40.326 38.897 1.429 RESID 93 (F): H 7.549 7.549 7.457 0.092 RESID 94 (G): N 110.198 110.198 108.665 1.533 RESID 94 (G): C 174.728 174.728 175.046 -0.318 RESID 94 (G): CA 46.713 46.713 45.549 1.164 RESID 94 (G): H 8.394 8.394 7.497 0.897 RESID 95 (L): N 118.734 118.734 122.080 -3.346 RESID 95 (L): HA 4.481 4.481 4.469 0.012 RESID 95 (L): C 173.992 173.992 175.406 -1.414 RESID 95 (L): CA 53.115 53.115 53.617 -0.502 RESID 95 (L): CB 40.183 40.183 41.694 -1.512 RESID 95 (L): H 8.007 8.007 7.647 0.360 RESID 96 (P): HA 4.501 4.501 4.330 0.171 RESID 96 (P): C 177.779 177.779 177.798 -0.019 RESID 96 (P): CA 62.721 62.721 63.346 -0.625 RESID 96 (P): CB 32.309 32.309 32.256 0.053 RESID 97 (A): N 128.262 128.262 127.630 0.632 RESID 97 (A): HA 4.014 4.014 3.934 0.080 RESID 97 (A): C 180.402 180.402 179.081 1.321 RESID 97 (A): CA 55.863 55.863 55.081 0.782 RESID 97 (A): CB 18.112 18.112 18.832 -0.720 RESID 97 (A): H 9.103 9.103 8.735 0.368 RESID 98 (E): N 116.009 116.009 118.526 -2.517 RESID 98 (E): HA 4.074 4.074 4.113 -0.039 RESID 98 (E): C 179.861 179.861 178.285 1.576 RESID 98 (E): CA 59.867 59.867 58.822 1.045 RESID 98 (E): CB 29.281 29.281 28.855 0.426 RESID 98 (E): H 9.711 9.711 8.494 1.217 RESID 99 (A): N 121.813 121.813 123.652 -1.839 RESID 99 (A): HA 4.001 4.001 4.166 -0.165 RESID 99 (A): C 178.535 178.535 179.599 -1.064 RESID 99 (A): CA 54.696 54.696 55.050 -0.354 RESID 99 (A): CB 18.322 18.322 18.254 0.068 RESID 99 (A): H 7.652 7.652 7.304 0.348 RESID 100 (V): N 120.280 120.280 118.837 1.443 RESID 100 (V): HA 3.396 3.396 3.780 -0.384 RESID 100 (V): C 178.363 178.363 177.424 0.939 RESID 100 (V): CA 67.552 67.552 65.977 1.575 RESID 100 (V): CB 31.645 31.645 31.993 -0.348 RESID 100 (V): H 7.575 7.575 8.552 -0.977 RESID 101 (E): N 119.439 119.439 120.455 -1.016 RESID 101 (E): HA 4.195 4.195 4.001 0.194 RESID 101 (E): C 178.953 178.953 178.498 0.455 RESID 101 (E): CA 59.366 59.366 59.451 -0.085 RESID 101 (E): CB 29.160 29.160 29.181 -0.021 RESID 101 (E): H 8.321 8.321 8.334 -0.013 RESID 102 (A): N 120.423 120.423 121.330 -0.907 RESID 102 (A): HA 4.245 4.245 4.137 0.108 RESID 102 (A): C 180.156 180.156 179.770 0.386 RESID 102 (A): CA 55.210 55.210 55.069 0.141 RESID 102 (A): CB 18.152 18.152 18.134 0.018 RESID 102 (A): H 7.558 7.558 8.055 -0.497 RESID 103 (A): N 119.493 119.493 120.472 -0.979 RESID 103 (A): HA 3.903 3.903 3.827 0.076 RESID 103 (A): C 180.328 180.328 179.052 1.276 RESID 103 (A): CA 54.802 54.802 55.012 -0.210 RESID 103 (A): CB 18.123 18.123 18.402 -0.279 RESID 103 (A): H 8.425 8.425 8.252 0.173 RESID 104 (N): N 119.350 119.350 115.702 3.648 RESID 104 (N): HA 4.583 4.583 4.562 0.021 RESID 104 (N): C 176.792 176.792 177.397 -0.605 RESID 104 (N): CA 56.005 56.005 55.672 0.333 RESID 104 (N): CB 38.334 38.334 38.958 -0.624 RESID 104 (N): H 8.401 8.401 7.831 0.570 RESID 105 (K): N 117.002 117.002 117.609 -0.607 RESID 105 (K): HA 4.360 4.360 4.215 0.145 RESID 105 (K): C 176.718 176.718 177.679 -0.961 RESID 105 (K): CA 56.252 56.252 56.326 -0.074 RESID 105 (K): CB 33.310 33.310 32.884 0.426 RESID 105 (K): H 7.657 7.657 8.211 -0.554 RESID 106 (G): N 108.960 108.960 108.192 0.768 RESID 106 (G): C 173.034 173.034 173.259 -0.225 RESID 106 (G): CA 46.114 46.114 44.985 1.129 RESID 106 (G): H 7.737 7.737 8.074 -0.337 RESID 107 (D): N 118.849 118.849 120.140 -1.291 RESID 107 (D): HA 4.749 4.749 5.027 -0.278 RESID 107 (D): C 175.318 175.318 176.107 -0.789 RESID 107 (D): CA 52.259 52.259 52.730 -0.471 RESID 107 (D): CB 42.032 42.032 42.602 -0.570 RESID 107 (D): H 7.790 7.790 8.246 -0.456 RESID 108 (V): N 125.282 125.282 123.186 2.096 RESID 108 (V): HA 3.483 3.483 3.942 -0.459 RESID 108 (V): C 177.209 177.209 176.970 0.239 RESID 108 (V): CA 66.569 66.569 64.606 1.963 RESID 108 (V): CB 32.054 32.054 31.781 0.273 RESID 108 (V): H 8.404 8.404 8.665 -0.261 RESID 109 (E): N 120.548 120.548 121.704 -1.156 RESID 109 (E): HA 4.000 4.000 4.196 -0.196 RESID 109 (E): C 179.149 179.149 178.627 0.522 RESID 109 (E): CA 60.077 60.077 58.901 1.176 RESID 109 (E): CB 29.180 29.180 29.019 0.161 RESID 109 (E): H 8.308 8.308 8.110 0.198 RESID 110 (A): N 121.703 121.703 122.296 -0.593 RESID 110 (A): HA 4.088 4.088 4.109 -0.021 RESID 110 (A): C 180.402 180.402 179.456 0.946 RESID 110 (A): CA 54.343 54.343 55.005 -0.662 RESID 110 (A): CB 18.192 18.192 18.128 0.064 RESID 110 (A): H 8.186 8.186 9.390 -1.204 RESID 111 (F): N 122.282 122.282 120.331 1.951 RESID 111 (F): HA 3.808 3.808 4.094 -0.286 RESID 111 (F): C 175.613 175.613 176.594 -0.981 RESID 111 (F): CA 62.696 62.696 61.373 1.323 RESID 111 (F): CB 39.629 39.629 39.170 0.459 RESID 111 (F): H 8.368 8.368 7.694 0.674 RESID 112 (A): N 120.772 120.772 121.383 -0.611 RESID 112 (A): HA 3.758 3.758 3.868 -0.110 RESID 112 (A): C 179.297 179.297 179.236 0.061 RESID 112 (A): CA 55.634 55.634 55.352 0.282 RESID 112 (A): CB 18.156 18.156 18.085 0.071 RESID 112 (A): H 8.527 8.527 8.350 0.177 RESID 113 (K): N 116.702 116.702 119.196 -2.494 RESID 113 (K): HA 3.955 3.955 3.981 -0.026 RESID 113 (K): C 178.830 178.830 178.311 0.519 RESID 113 (K): CA 59.289 59.289 59.338 -0.049 RESID 113 (K): CB 32.260 32.260 32.632 -0.372 RESID 113 (K): H 8.104 8.104 8.229 -0.125 RESID 114 (A): N 120.004 120.004 121.108 -1.104 RESID 114 (A): HA 4.100 4.100 4.061 0.039 RESID 114 (A): C 179.714 179.714 179.774 -0.060 RESID 114 (A): CA 54.038 54.038 54.810 -0.772 RESID 114 (A): CB 18.533 18.533 18.229 0.304 RESID 114 (A): H 7.846 7.846 8.034 -0.188 RESID 115 (M): N 114.796 114.796 118.171 -3.375 RESID 115 (M): HA 4.413 4.413 3.862 0.551 RESID 115 (M): C 178.093 178.093 177.835 0.258 RESID 115 (M): CA 54.660 54.660 59.031 -4.371 RESID 115 (M): CB 29.704 29.704 32.576 -2.872 RESID 115 (M): H 7.505 7.505 8.333 -0.828 RESID 116 (Q): N 120.694 120.694 117.339 3.355 RESID 116 (Q): HA 4.112 4.112 4.028 0.084 RESID 116 (Q): C 176.939 176.939 178.636 -1.697 RESID 116 (Q): CA 57.802 57.802 58.301 -0.499 RESID 116 (Q): CB 29.204 29.204 27.636 1.569 RESID 116 (Q): H 7.888 7.888 7.960 -0.072 RESID 117 (N): N 117.693 117.693 118.253 -0.560 RESID 117 (N): HA 4.647 4.647 4.629 0.018 RESID 117 (N): C 175.367 175.367 175.899 -0.532 RESID 117 (N): CA 53.878 53.878 55.642 -1.764 RESID 117 (N): CB 38.624 38.624 38.435 0.189 RESID 117 (N): H 8.235 8.235 7.934 0.301 RESID 118 (N): N 118.439 118.439 117.655 0.784 RESID 118 (N): HA 4.716 4.716 4.703 0.013 RESID 118 (N): C 174.385 174.385 176.529 -2.144 RESID 118 (N): CA 53.760 53.760 55.215 -1.455 RESID 118 (N): CB 39.669 39.669 39.170 0.499 RESID 118 (N): H 7.934 7.934 7.567 0.367 RESID 119 (A): N 123.366 123.366 123.455 -0.089 RESID 119 (A): HA 4.324 4.324 4.185 0.139 RESID 119 (A): C 177.234 177.234 177.562 -0.328 RESID 119 (A): CA 52.573 52.573 54.029 -1.456 RESID 119 (A): CB 19.199 19.199 19.552 -0.353 RESID 119 (A): H 7.889 7.889 8.116 -0.227 RESID 120 (K): N 121.786 121.786 118.469 3.317 RESID 120 (K): HA 4.600 4.600 4.671 -0.071 RESID 120 (K): C 174.483 174.483 174.220 0.263 RESID 120 (K): CA 54.155 54.155 52.689 1.466 RESID 120 (K): CB 32.545 32.545 33.150 -0.605 RESID 120 (K): H 8.212 8.212 7.828 0.384 RESID 121 (P): HA 4.423 4.423 4.640 -0.217 RESID 121 (P): C 176.976 176.976 176.269 0.707 RESID 121 (P): CA 63.133 63.133 62.862 0.271 RESID 121 (P): CB 32.061 32.061 30.366 1.696 RESID 122 (E): N 121.477 121.477 119.241 2.236 RESID 122 (E): HA 4.250 4.250 3.995 0.255 RESID 122 (E): C 176.423 176.423 176.487 -0.064 RESID 122 (E): CA 56.702 56.702 58.140 -1.438 RESID 122 (E): CB 30.255 30.255 29.807 0.448 RESID 122 (E): H 8.624 8.624 8.669 -0.045 RESID 123 (Q): N 122.463 122.463 114.937 7.526 RESID 123 (Q): HA 4.360 4.360 4.492 -0.132 RESID 123 (Q): C 175.637 175.637 173.795 1.842 RESID 123 (Q): CA 55.728 55.728 55.094 0.633 RESID 123 (Q): CB 29.638 29.638 31.493 -1.855 RESID 123 (Q): H 8.476 8.476 7.655 0.821 RESID 124 (K): N 123.793 123.793 118.649 5.144 RESID 124 (K): HA 4.355 4.355 4.691 -0.336 RESID 124 (K): C 176.497 176.497 175.835 0.662 RESID 124 (K): CA 56.221 56.221 55.718 0.503 RESID 124 (K): CB 33.133 33.133 34.118 -0.985 RESID 124 (K): H 8.484 8.484 8.297 0.187 RESID 125 (E): N 122.779 122.779 122.329 0.450 RESID 125 (E): HA 4.270 4.270 4.276 -0.006 RESID 125 (E): C 176.963 176.963 176.453 0.510 RESID 125 (E): CA 56.769 56.769 56.534 0.235 RESID 125 (E): CB 30.225 30.225 30.041 0.184 RESID 125 (E): H 8.588 8.588 9.051 -0.463 RESID 126 (G): N 110.231 110.231 109.423 0.808 RESID 126 (G): C 173.844 173.844 173.024 0.820 RESID 126 (G): CA 45.272 45.272 44.341 0.931 RESID 126 (G): H 8.502 8.502 7.680 0.822 RESID 127 (D): N 120.753 120.753 123.639 -2.886 RESID 127 (D): HA 4.692 4.692 4.788 -0.096 RESID 127 (D): C 176.718 176.718 176.773 -0.055 RESID 127 (D): CA 54.349 54.349 54.832 -0.483 RESID 127 (D): CB 41.333 41.333 41.762 -0.429 RESID 127 (D): H 8.285 8.285 8.384 -0.099 RESID 128 (T): N 114.639 114.639 115.913 -1.274 RESID 128 (T): HA 4.312 4.312 4.021 0.291 RESID 128 (T): C 174.704 174.704 173.328 1.376 RESID 128 (T): CA 62.087 62.087 63.522 -1.435 RESID 128 (T): CB 69.695 69.695 68.803 0.892 RESID 128 (T): H 8.192 8.192 8.570 -0.378 RESID 129 (K): N 123.646 123.646 119.699 3.947 RESID 129 (K): HA 4.358 4.358 3.951 0.407 RESID 129 (K): C 176.251 176.251 174.631 1.620 RESID 129 (K): CA 56.548 56.548 56.977 -0.429 RESID 129 (K): CB 32.900 32.900 31.814 1.086 RESID 129 (K): H 8.363 8.363 7.989 0.374 RESID 130 (D): N 121.474 121.474 121.761 -0.287 RESID 130 (D): HA 4.572 4.572 4.681 -0.109 RESID 130 (D): C 175.910 175.910 176.367 -0.457 RESID 130 (D): CA 54.343 54.343 53.766 0.577 RESID 130 (D): CB 41.276 41.276 42.375 -1.099 RESID 130 (D): H 8.368 8.368 8.346 0.022 RESID 131 (K): N 121.960 121.960 122.207 -0.247 RESID 131 (K): HA 4.309 4.309 4.111 0.198 RESID 131 (K): C 176.423 176.423 176.084 0.339 RESID 131 (K): CA 56.267 56.267 56.893 -0.626 RESID 131 (K): CB 33.002 33.002 30.266 2.736 RESID 131 (K): H 8.180 8.180 8.573 -0.393 RESID 132 (K): N 123.479 123.479 120.187 3.292 RESID 132 (K): HA 4.347 4.347 4.302 0.045 RESID 132 (K): C 176.399 176.399 175.832 0.567 RESID 132 (K): CA 56.221 56.221 57.466 -1.245 RESID 132 (K): CB 32.979 32.979 32.919 0.060 RESID 132 (K): H 8.473 8.473 8.490 -0.017 RESID 133 (D): N 121.882 121.882 119.498 2.384 RESID 133 (D): HA 4.597 4.597 4.828 -0.231 RESID 133 (D): C 176.234 176.234 174.543 1.691 RESID 133 (D): CA 54.766 54.766 53.276 1.490 RESID 133 (D): CB 41.095 41.095 42.720 -1.625 RESID 133 (D): H 8.434 8.434 7.764 0.670 RESID 134 (E): N 120.653 120.653 120.560 0.093 RESID 134 (E): HA 4.304 4.304 4.358 -0.054 RESID 134 (E): C 176.448 176.448 176.225 0.223 RESID 134 (E): CA 56.717 56.717 57.069 -0.352 RESID 134 (E): CB 30.281 30.281 30.890 -0.609 RESID 134 (E): H 8.371 8.371 8.571 -0.200 RESID 135 (E): N 121.474 121.474 123.860 -2.386 RESID 135 (E): HA 4.309 4.309 4.177 0.132 RESID 135 (E): C 176.521 176.521 175.795 0.726 RESID 135 (E): CA 56.648 56.648 57.144 -0.496 RESID 135 (E): CB 30.298 30.298 29.981 0.317 RESID 135 (E): H 8.381 8.381 8.657 -0.276 RESID 136 (E): N 122.057 122.057 118.508 3.549 RESID 136 (E): HA 4.269 4.269 4.060 0.209 RESID 136 (E): C 176.079 176.079 175.366 0.713 RESID 136 (E): CA 56.562 56.562 56.464 0.098 RESID 136 (E): CB 30.563 30.563 29.614 0.949 RESID 136 (E): H 8.386 8.386 8.170 0.216 RESID 137 (D): N 121.857 121.857 125.667 -3.810 RESID 137 (D): HA 4.609 4.609 4.538 0.071 RESID 137 (D): C 176.251 176.251 176.677 -0.426 RESID 137 (D): CA 54.317 54.317 55.347 -1.030 RESID 137 (D): CB 41.101 41.101 41.635 -0.533 RESID 137 (D): H 8.446 8.446 8.556 -0.110 RESID 138 (M): N 121.949 121.949 118.956 2.993 RESID 138 (M): HA 4.529 4.529 4.596 -0.067 RESID 138 (M): C 176.262 176.262 174.675 1.587 RESID 138 (M): CA 55.436 55.436 55.654 -0.218 RESID 138 (M): CB 32.717 32.717 33.492 -0.775 RESID 138 (M): H 8.369 8.369 7.795 0.574 RESID 139 (S): N 117.507 117.507 123.001 -5.494 RESID 139 (S): HA 4.410 4.410 4.592 -0.182 RESID 139 (S): C 174.483 174.483 173.859 0.624 RESID 139 (S): CA 58.694 58.694 58.782 -0.088 RESID 139 (S): CB 63.743 63.743 62.894 0.849 RESID 139 (S): H 8.448 8.448 8.656 -0.208 RESID 140 (L): N 124.863 124.863 126.733 -1.870 RESID 140 (L): HA 4.417 4.417 4.461 -0.044 RESID 140 (L): C 176.300 176.300 175.220 1.080 RESID 140 (L): CA 55.087 55.087 56.253 -1.166 RESID 140 (L): CB 42.337 42.337 43.528 -1.191 RESID 140 (L): H 8.322 8.322 8.340 -0.018 N HA C CA CB H RESID 3 (A): -0.722 -0.086 -0.621 -0.383 -0.300 -0.216 RESID 4 (I): 3.635 -0.085 1.447 0.883 1.797 0.646 RESID 5 (L): -2.144 -0.023 0.699 0.906 1.717 0.168 RESID 6 (A): -1.585 -0.134 -0.608 -0.310 -0.034 0.243 RESID 7 (T): 2.148 0.139 -0.355 0.112 0.692 0.348 RESID 8 (M): 5.765 0.501 1.103 -0.971 2.716 0.155 RESID 9 (N): 2.171 -0.109 -0.005 0.590 -0.618 0.668 RESID 10 (V): -2.421 -0.031 -0.632 1.862 -1.043 -0.372 RESID 11 (P): ----- 0.096 -0.330 -1.290 0.397 ----- RESID 12 (A): 2.827 -0.011 1.234 0.738 1.990 0.298 RESID 13 (G): -1.417 ----- -0.361 0.762 ----- 0.586 RESID 14 (P): ----- 0.008 1.101 -0.016 -0.153 ----- RESID 15 (A): -3.196 -0.055 2.045 0.508 -1.453 0.209 RESID 16 (G): -2.453 ----- 1.570 -0.287 ----- 0.265 RESID 17 (G): -0.526 ----- 1.025 0.415 ----- -0.870 RESID 18 (Q): 1.301 -0.073 -0.770 0.737 -0.375 -0.041 RESID 19 (Q): 5.824 0.376 0.022 -2.067 2.208 -0.177 RESID 20 (V): 0.051 -0.148 0.626 0.610 1.244 0.345 RESID 21 (D): -3.304 -0.118 0.633 0.501 -0.717 -0.101 RESID 22 (L): 0.794 0.003 0.319 -0.151 1.338 0.304 RESID 23 (A): -0.803 -0.480 -1.425 -0.140 -0.309 0.530 RESID 24 (S): -3.126 0.010 -2.015 -0.936 0.139 -0.321 RESID 25 (V): -2.580 0.273 -0.380 -1.047 1.315 -0.690 RESID 26 (L): 0.543 -0.129 -1.556 -0.792 -2.415 0.227 RESID 27 (T): -5.552 -0.276 -0.020 0.627 -0.285 -1.673 RESID 28 (P): ----- 0.051 -0.211 1.063 0.699 ----- RESID 29 (E): -0.103 -0.171 1.602 1.333 0.600 0.097 RESID 30 (I): 0.324 -0.132 -0.251 -0.042 0.024 -0.229 RESID 31 (M): -5.252 0.220 0.999 -0.540 -0.347 0.386 RESID 32 (A): -0.060 -0.054 -1.324 0.897 -0.220 0.485 RESID 33 (P): ----- 0.028 0.861 0.209 0.013 ----- RESID 34 (I): -1.538 -0.333 -1.323 -0.050 0.667 -1.029 RESID 35 (L): -4.972 -0.359 -0.876 -0.281 0.773 -0.128 RESID 36 (A): -2.902 -0.305 -0.408 -0.221 -0.066 -0.007 RESID 37 (N): 1.438 -0.173 -0.149 2.728 1.279 -0.429 RESID 38 (A): 0.643 -0.069 1.119 0.898 0.093 0.223 RESID 39 (D): 0.277 0.024 1.065 0.330 -0.555 -0.328 RESID 40 (V): 5.111 -0.477 1.005 1.649 -0.159 1.018 RESID 41 (Q): -2.466 -0.273 0.278 2.137 -1.453 0.893 RESID 42 (E): -2.875 -0.011 0.288 0.348 0.287 -0.401 RESID 43 (R): -1.151 0.017 -0.959 -1.425 0.064 -0.270 RESID 44 (L): -1.668 0.000 -1.494 0.182 -0.164 0.255 RESID 45 (L): -2.740 0.044 -0.817 -0.772 1.086 -0.791 RESID 46 (P): ----- 0.067 -0.135 0.598 -0.054 ----- RESID 47 (Y): 0.923 -0.232 -0.485 0.373 -0.557 0.278 RESID 48 (L): -0.374 0.334 -0.349 -0.181 1.389 0.265 RESID 49 (P): ----- -0.156 0.154 0.144 -0.453 ----- RESID 50 (S): -1.083 -0.002 0.538 -0.332 0.222 -0.071 RESID 51 (G): -0.604 ----- -0.097 0.344 ----- -0.216 RESID 52 (E): -0.452 -0.049 0.030 0.034 -0.386 0.036 RESID 53 (S): -1.887 -0.073 0.297 0.071 -0.090 0.269 RESID 54 (L): -0.821 0.001 0.536 0.154 0.240 0.328 RESID 55 (P): ----- -0.196 -1.107 0.323 -0.180 ----- RESID 56 (Q): -2.948 0.148 0.166 -0.509 1.707 -0.485 RESID 57 (T): -0.836 0.161 -0.881 0.259 1.414 -0.305 RESID 58 (A): -0.955 0.005 -0.046 -0.074 -0.386 0.193 RESID 59 (D): -1.097 0.003 -0.198 -0.550 0.329 -0.110 RESID 60 (E): -0.536 0.078 0.514 -0.039 1.501 0.154 RESID 61 (I): -0.977 -0.012 -2.502 -0.827 -0.373 -0.036 RESID 62 (Q): -1.729 -0.127 -1.533 0.176 1.464 0.219 RESID 63 (N): -4.024 0.292 -0.591 -1.696 1.259 0.310 RESID 64 (T): -1.550 0.078 -0.248 -1.538 0.012 -0.182 RESID 65 (L): -1.946 -0.302 1.805 2.168 1.608 -0.609 RESID 68 (P): ----- -0.051 0.718 -0.083 -0.441 ----- RESID 69 (Q): 0.750 0.088 0.835 -0.008 1.233 -1.154 RESID 70 (F): 2.095 -0.003 -0.270 0.775 0.120 0.918 RESID 71 (Q): -0.099 0.005 0.841 0.229 -0.781 -0.129 RESID 72 (Q): 0.302 0.120 0.486 0.406 -0.032 0.347 RESID 73 (A): 1.507 0.024 -0.025 0.535 -1.677 -0.392 RESID 74 (L): -0.757 -0.168 1.000 1.089 0.105 0.107 RESID 75 (G): 1.498 ----- 1.234 -0.128 ----- 0.283 RESID 76 (M): 2.431 -0.227 -0.572 0.719 1.448 0.057 RESID 77 (F): -3.164 -0.255 -1.212 -0.188 -0.052 0.272 RESID 78 (S): -0.822 -0.314 -0.898 -0.036 0.018 0.285 RESID 79 (A): 0.736 0.012 1.227 0.272 -0.416 -0.267 RESID 80 (A): 0.051 0.131 1.974 0.014 -0.134 0.169 RESID 81 (L): 2.535 -0.074 1.641 -0.122 -0.308 0.849 RESID 82 (A): 1.313 0.288 -1.554 -0.635 0.101 -0.239 RESID 83 (S): -3.317 0.141 0.094 1.584 1.852 -0.187 RESID 84 (G): -0.165 ----- 0.899 0.129 ----- -0.268 RESID 85 (Q): -3.105 0.046 0.014 -0.117 0.567 0.123 RESID 86 (L): -5.160 -0.089 0.216 0.937 0.042 0.688 RESID 87 (G): -2.129 ----- 0.201 1.533 ----- -0.811 RESID 88 (P): ----- 0.216 -0.508 -0.639 0.935 ----- RESID 89 (L): -1.467 0.408 -0.323 -1.926 2.043 -0.555 RESID 90 (M): -2.561 0.275 -1.051 -1.203 0.503 0.062 RESID 91 (C): -2.215 0.246 -1.149 -2.668 -0.445 0.494 RESID 92 (Q): -1.444 0.249 -0.904 -1.166 0.760 -0.306 RESID 93 (F): -1.901 0.227 -0.473 0.666 1.429 0.092 RESID 94 (G): 1.533 ----- -0.318 1.164 ----- 0.897 RESID 95 (L): -3.346 0.012 -1.414 -0.502 -1.512 0.360 RESID 96 (P): ----- 0.171 -0.019 -0.625 0.053 ----- RESID 97 (A): 0.632 0.080 1.321 0.782 -0.720 0.368 RESID 98 (E): -2.517 -0.039 1.576 1.045 0.426 1.217 RESID 99 (A): -1.839 -0.165 -1.064 -0.354 0.068 0.348 RESID 100 (V): 1.443 -0.384 0.939 1.575 -0.348 -0.977 RESID 101 (E): -1.016 0.194 0.455 -0.085 -0.021 -0.013 RESID 102 (A): -0.907 0.108 0.386 0.141 0.018 -0.497 RESID 103 (A): -0.979 0.076 1.276 -0.210 -0.279 0.173 RESID 104 (N): 3.648 0.021 -0.605 0.333 -0.624 0.570 RESID 105 (K): -0.607 0.145 -0.961 -0.074 0.426 -0.554 RESID 106 (G): 0.768 ----- -0.225 1.129 ----- -0.337 RESID 107 (D): -1.291 -0.278 -0.789 -0.471 -0.570 -0.456 RESID 108 (V): 2.096 -0.459 0.239 1.963 0.273 -0.261 RESID 109 (E): -1.156 -0.196 0.522 1.176 0.161 0.198 RESID 110 (A): -0.593 -0.021 0.946 -0.662 0.064 -1.204 RESID 111 (F): 1.951 -0.286 -0.981 1.323 0.459 0.674 RESID 112 (A): -0.611 -0.110 0.061 0.282 0.071 0.177 RESID 113 (K): -2.494 -0.026 0.519 -0.049 -0.372 -0.125 RESID 114 (A): -1.104 0.039 -0.060 -0.772 0.304 -0.188 RESID 115 (M): -3.375 0.551 0.258 -4.371 -2.872 -0.828 RESID 116 (Q): 3.355 0.084 -1.697 -0.499 1.569 -0.072 RESID 117 (N): -0.560 0.018 -0.532 -1.764 0.189 0.301 RESID 118 (N): 0.784 0.013 -2.144 -1.455 0.499 0.367 RESID 119 (A): -0.089 0.139 -0.328 -1.456 -0.353 -0.227 RESID 120 (K): 3.317 -0.071 0.263 1.466 -0.605 0.384 RESID 121 (P): ----- -0.217 0.707 0.271 1.696 ----- RESID 122 (E): 2.236 0.255 -0.064 -1.438 0.448 -0.045 RESID 123 (Q): 7.526 -0.132 1.842 0.633 -1.855 0.821 RESID 124 (K): 5.144 -0.336 0.662 0.503 -0.985 0.187 RESID 125 (E): 0.450 -0.006 0.510 0.235 0.184 -0.463 RESID 126 (G): 0.808 ----- 0.820 0.931 ----- 0.822 RESID 127 (D): -2.886 -0.096 -0.055 -0.483 -0.429 -0.099 RESID 128 (T): -1.274 0.291 1.376 -1.435 0.892 -0.378 RESID 129 (K): 3.947 0.407 1.620 -0.429 1.086 0.374 RESID 130 (D): -0.287 -0.109 -0.457 0.577 -1.099 0.022 RESID 131 (K): -0.247 0.198 0.339 -0.626 2.736 -0.393 RESID 132 (K): 3.292 0.045 0.567 -1.245 0.060 -0.017 RESID 133 (D): 2.384 -0.231 1.691 1.490 -1.625 0.670 RESID 134 (E): 0.093 -0.054 0.223 -0.352 -0.609 -0.200 RESID 135 (E): -2.386 0.132 0.726 -0.496 0.317 -0.276 RESID 136 (E): 3.549 0.209 0.713 0.098 0.949 0.216 RESID 137 (D): -3.810 0.071 -0.426 -1.030 -0.533 -0.110 RESID 138 (M): 2.993 -0.067 1.587 -0.218 -0.775 0.574 RESID 139 (S): -5.494 -0.182 0.624 -0.088 0.849 -0.208 RESID 140 (L): -1.870 -0.044 1.080 -1.166 -1.191 -0.018 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 125 Average Difference: 0.380 +/- 2.453 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 147 Average Difference: -0.005 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 137 Average Difference: -0.088 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 137 Average Difference: -0.025 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 0.986 ppm Count: 127 Average Difference: -0.179 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 125 Average Difference: -0.020 +/- 0.484 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.559 0.202 RESID 2 (N): C 174.709 174.709 175.498 -0.789 RESID 2 (N): CA 53.175 53.175 53.545 -0.370 RESID 2 (N): CB 38.867 38.867 39.030 -0.163 RESID 3 (A): N 124.754 124.754 123.580 1.174 RESID 3 (A): HA 4.324 4.324 4.174 0.150 RESID 3 (A): C 177.470 177.470 178.988 -1.518 RESID 3 (A): CA 52.663 52.663 53.556 -0.893 RESID 3 (A): CB 19.151 19.151 19.354 -0.203 RESID 3 (A): H 8.386 8.386 8.685 -0.299 RESID 4 (I): N 120.292 120.292 115.515 4.777 RESID 4 (I): HA 4.113 4.113 3.543 0.570 RESID 4 (I): C 176.178 176.178 177.249 -1.071 RESID 4 (I): CA 61.180 61.180 63.144 -1.964 RESID 4 (I): CB 38.334 38.334 37.392 0.942 RESID 4 (I): H 8.148 8.148 7.943 0.205 RESID 5 (L): N 126.295 126.295 119.410 6.885 RESID 5 (L): HA 4.383 4.383 3.849 0.534 RESID 5 (L): C 176.963 176.963 176.485 0.478 RESID 5 (L): CA 55.147 55.147 56.814 -1.667 RESID 5 (L): CB 42.287 42.287 41.244 1.043 RESID 5 (L): H 8.244 8.244 8.471 -0.227 RESID 6 (A): N 124.823 124.823 118.151 6.672 RESID 6 (A): HA 4.375 4.375 3.905 0.470 RESID 6 (A): C 177.810 177.810 176.515 1.295 RESID 6 (A): CA 52.604 52.604 53.246 -0.642 RESID 6 (A): CB 19.279 19.279 17.991 1.288 RESID 6 (A): H 8.292 8.292 8.120 0.172 RESID 7 (T): N 112.380 112.380 114.395 -2.015 RESID 7 (T): HA 4.326 4.326 4.404 -0.078 RESID 7 (T): C 174.508 174.508 175.549 -1.041 RESID 7 (T): CA 61.742 61.742 61.881 -0.139 RESID 7 (T): CB 69.804 69.804 69.976 -0.172 RESID 7 (T): H 8.009 8.009 7.732 0.277 RESID 8 (M): N 122.058 122.058 121.332 0.726 RESID 8 (M): HA 4.529 4.529 4.234 0.295 RESID 8 (M): C 175.564 175.564 174.355 1.209 RESID 8 (M): CA 55.501 55.501 56.509 -1.008 RESID 8 (M): CB 33.045 33.045 32.195 0.850 RESID 8 (M): H 8.274 8.274 8.522 -0.248 RESID 9 (N): N 120.173 120.173 118.858 1.315 RESID 9 (N): HA 4.723 4.723 4.944 -0.221 RESID 9 (N): C 174.505 174.505 173.372 1.133 RESID 9 (N): CA 53.376 53.376 53.645 -0.269 RESID 9 (N): CB 38.973 38.973 39.935 -0.962 RESID 9 (N): H 8.463 8.463 8.242 0.221 RESID 10 (V): N 121.649 121.649 124.506 -2.857 RESID 10 (V): HA 4.427 4.427 4.792 -0.365 RESID 10 (V): C 174.237 174.237 174.432 -0.195 RESID 10 (V): CA 59.809 59.809 59.204 0.605 RESID 10 (V): CB 32.642 32.642 33.289 -0.647 RESID 10 (V): H 8.124 8.124 8.084 0.040 RESID 11 (P): HA 4.411 4.411 4.472 -0.061 RESID 11 (P): C 176.429 176.429 176.028 0.401 RESID 11 (P): CA 63.129 63.129 63.238 -0.109 RESID 11 (P): CB 32.099 32.099 31.776 0.323 RESID 12 (A): N 124.526 124.526 120.636 3.890 RESID 12 (A): HA 4.364 4.364 4.111 0.253 RESID 12 (A): C 177.884 177.884 176.350 1.534 RESID 12 (A): CA 52.258 52.258 52.928 -0.670 RESID 12 (A): CB 19.434 19.434 18.658 0.776 RESID 12 (A): H 8.416 8.416 8.226 0.190 RESID 13 (G): N 108.168 108.168 107.668 0.500 RESID 13 (G): C 171.855 171.855 172.460 -0.605 RESID 13 (G): CA 44.542 44.542 45.222 -0.680 RESID 13 (G): H 8.207 8.207 8.213 -0.006 RESID 14 (P): HA 4.424 4.424 4.541 -0.117 RESID 14 (P): C 177.176 177.176 176.656 0.520 RESID 14 (P): CA 63.197 63.197 62.889 0.308 RESID 14 (P): CB 32.086 32.086 32.461 -0.375 RESID 15 (A): N 124.413 124.413 119.250 5.163 RESID 15 (A): HA 4.350 4.350 4.089 0.261 RESID 15 (A): C 178.388 178.388 177.102 1.286 RESID 15 (A): CA 52.684 52.684 52.814 -0.130 RESID 15 (A): CB 19.033 19.033 17.453 1.580 RESID 15 (A): H 8.519 8.519 8.318 0.201 RESID 16 (G): N 108.200 108.200 104.185 4.015 RESID 16 (G): C 174.753 174.753 173.156 1.597 RESID 16 (G): CA 45.374 45.374 45.252 0.122 RESID 16 (G): H 8.379 8.379 7.572 0.807 RESID 17 (G): N 108.480 108.480 108.554 -0.074 RESID 17 (G): C 174.065 174.065 175.178 -1.113 RESID 17 (G): CA 45.173 45.173 45.184 -0.011 RESID 17 (G): H 8.248 8.248 8.033 0.215 RESID 18 (Q): N 119.688 119.688 119.910 -0.222 RESID 18 (Q): HA 4.340 4.340 4.334 0.006 RESID 18 (Q): C 175.834 175.834 176.881 -1.047 RESID 18 (Q): CA 55.815 55.815 57.127 -1.312 RESID 18 (Q): CB 29.330 29.330 28.854 0.476 RESID 18 (Q): H 8.312 8.312 8.513 -0.201 RESID 19 (Q): N 122.017 122.017 118.015 4.002 RESID 19 (Q): HA 4.375 4.375 4.501 -0.126 RESID 19 (Q): C 175.785 175.785 174.688 1.097 RESID 19 (Q): CA 55.805 55.805 55.091 0.714 RESID 19 (Q): CB 29.620 29.620 30.476 -0.855 RESID 19 (Q): H 8.523 8.523 7.917 0.606 RESID 20 (V): N 122.351 122.351 118.534 3.817 RESID 20 (V): HA 4.018 4.018 3.834 0.184 RESID 20 (V): C 175.086 175.086 174.881 0.205 RESID 20 (V): CA 62.307 62.307 63.127 -0.820 RESID 20 (V): CB 33.216 33.216 31.748 1.468 RESID 20 (V): H 8.348 8.348 8.554 -0.206 RESID 21 (D): N 125.283 125.283 124.861 0.422 RESID 21 (D): HA 4.726 4.726 4.848 -0.122 RESID 21 (D): C 177.381 177.381 177.218 0.163 RESID 21 (D): CA 53.302 53.302 52.616 0.686 RESID 21 (D): CB 40.855 40.855 41.626 -0.771 RESID 21 (D): H 8.544 8.544 8.343 0.201 RESID 22 (L): N 126.531 126.531 125.692 0.839 RESID 22 (L): HA 4.066 4.066 4.048 0.018 RESID 22 (L): C 178.265 178.265 178.050 0.215 RESID 22 (L): CA 57.590 57.590 57.753 -0.163 RESID 22 (L): CB 42.148 42.148 40.860 1.288 RESID 22 (L): H 8.787 8.787 8.023 0.764 RESID 23 (A): N 120.452 120.452 119.098 1.354 RESID 23 (A): HA 4.194 4.194 4.710 -0.516 RESID 23 (A): C 178.142 178.142 179.082 -0.940 RESID 23 (A): CA 54.124 54.124 54.019 0.105 RESID 23 (A): CB 18.156 18.156 18.564 -0.408 RESID 23 (A): H 8.513 8.513 8.309 0.204 RESID 24 (S): N 111.063 111.063 114.331 -3.268 RESID 24 (S): HA 4.339 4.339 4.348 -0.009 RESID 24 (S): C 174.286 174.286 176.124 -1.838 RESID 24 (S): CA 60.101 60.101 61.018 -0.917 RESID 24 (S): CB 63.638 63.638 63.639 -0.001 RESID 24 (S): H 7.760 7.760 8.047 -0.287 RESID 25 (V): N 117.027 117.027 121.499 -4.472 RESID 25 (V): HA 4.326 4.326 4.050 0.276 RESID 25 (V): C 175.146 175.146 175.522 -0.376 RESID 25 (V): CA 62.787 62.787 63.661 -0.874 RESID 25 (V): CB 34.183 34.183 33.081 1.102 RESID 25 (V): H 7.313 7.313 7.411 -0.098 RESID 26 (L): N 121.654 121.654 121.390 0.264 RESID 26 (L): HA 4.463 4.463 4.638 -0.175 RESID 26 (L): C 173.820 173.820 175.315 -1.495 RESID 26 (L): CA 52.806 52.806 53.592 -0.786 RESID 26 (L): CB 39.543 39.543 42.282 -2.739 RESID 26 (L): H 8.334 8.334 8.214 0.120 RESID 27 (T): N 108.991 108.991 114.686 -5.695 RESID 27 (T): HA 4.633 4.633 4.915 -0.282 RESID 27 (T): C 173.967 173.967 174.115 -0.148 RESID 27 (T): CA 59.363 59.363 58.732 0.631 RESID 27 (T): CB 68.558 68.558 68.857 -0.299 RESID 27 (T): H 6.617 6.617 8.313 -1.696 RESID 28 (P): HA 3.716 3.716 3.875 -0.159 RESID 28 (P): C 177.534 177.534 178.295 -0.761 RESID 28 (P): CA 66.107 66.107 65.267 0.840 RESID 28 (P): CB 31.698 31.698 31.271 0.427 RESID 29 (E): N 114.505 114.505 116.342 -1.837 RESID 29 (E): HA 3.848 3.848 3.990 -0.142 RESID 29 (E): C 178.609 178.609 177.817 0.792 RESID 29 (E): CA 59.848 59.848 58.852 0.996 RESID 29 (E): CB 29.137 29.137 28.616 0.521 RESID 29 (E): H 8.330 8.330 8.826 -0.496 RESID 30 (I): N 118.615 118.615 117.379 1.236 RESID 30 (I): HA 3.818 3.818 3.904 -0.086 RESID 30 (I): C 177.209 177.209 177.307 -0.098 RESID 30 (I): CA 63.237 63.237 63.381 -0.144 RESID 30 (I): CB 38.696 38.696 38.404 0.292 RESID 30 (I): H 7.257 7.257 7.445 -0.188 RESID 31 (M): N 111.899 111.899 118.054 -6.155 RESID 31 (M): HA 4.534 4.534 4.014 0.520 RESID 31 (M): C 178.584 178.584 178.012 0.572 RESID 31 (M): CA 53.801 53.801 55.510 -1.709 RESID 31 (M): CB 30.620 30.620 31.289 -0.669 RESID 31 (M): H 8.206 8.206 7.453 0.753 RESID 32 (A): N 124.526 124.526 123.570 0.956 RESID 32 (A): HA 4.092 4.092 4.080 0.012 RESID 32 (A): C 175.174 175.174 176.473 -1.299 RESID 32 (A): CA 57.902 57.902 57.288 0.615 RESID 32 (A): CB 15.909 15.909 16.246 -0.337 RESID 32 (A): H 8.416 8.416 8.577 -0.161 RESID 33 (P): HA 4.293 4.293 4.324 -0.031 RESID 33 (P): C 178.002 178.002 176.937 1.065 RESID 33 (P): CA 65.300 65.300 64.605 0.695 RESID 33 (P): CB 31.202 31.202 31.472 -0.270 RESID 34 (I): N 116.007 116.007 116.609 -0.602 RESID 34 (I): HA 3.098 3.098 2.903 0.195 RESID 34 (I): C 176.914 176.914 177.611 -0.697 RESID 34 (I): CA 64.231 64.231 63.389 0.842 RESID 34 (I): CB 38.638 38.638 37.997 0.641 RESID 34 (I): H 6.426 6.426 7.118 -0.692 RESID 35 (L): N 113.851 113.851 119.323 -5.472 RESID 35 (L): HA 3.908 3.908 4.234 -0.326 RESID 35 (L): C 176.865 176.865 177.889 -1.024 RESID 35 (L): CA 56.152 56.152 56.484 -0.333 RESID 35 (L): CB 42.046 42.046 41.062 0.984 RESID 35 (L): H 8.135 8.135 8.463 -0.328 RESID 36 (A): N 115.531 115.531 119.027 -3.496 RESID 36 (A): HA 4.010 4.010 4.402 -0.392 RESID 36 (A): C 176.497 176.497 177.284 -0.787 RESID 36 (A): CA 52.308 52.308 52.824 -0.516 RESID 36 (A): CB 19.114 19.114 19.304 -0.190 RESID 36 (A): H 7.340 7.340 7.342 -0.002 RESID 37 (N): N 119.135 119.135 118.321 0.814 RESID 37 (N): HA 4.594 4.594 4.799 -0.205 RESID 37 (N): C 175.613 175.613 175.960 -0.347 RESID 37 (N): CA 54.564 54.564 52.686 1.878 RESID 37 (N): CB 40.740 40.740 39.886 0.854 RESID 37 (N): H 7.208 7.208 7.714 -0.506 RESID 38 (A): N 130.194 130.194 129.272 0.922 RESID 38 (A): HA 3.989 3.989 4.053 -0.065 RESID 38 (A): C 179.714 179.714 178.763 0.951 RESID 38 (A): CA 55.721 55.721 54.795 0.926 RESID 38 (A): CB 18.879 18.879 18.716 0.163 RESID 38 (A): H 9.169 9.169 8.998 0.171 RESID 39 (D): N 118.429 118.429 118.670 -0.241 RESID 39 (D): HA 4.529 4.529 4.502 0.027 RESID 39 (D): C 179.223 179.223 178.378 0.845 RESID 39 (D): CA 57.618 57.618 57.792 -0.174 RESID 39 (D): CB 40.536 40.536 41.443 -0.907 RESID 39 (D): H 7.875 7.875 8.995 -1.120 RESID 40 (V): N 122.487 122.487 116.555 5.932 RESID 40 (V): HA 3.400 3.400 3.820 -0.420 RESID 40 (V): C 178.560 178.560 177.809 0.751 RESID 40 (V): CA 67.110 67.110 65.795 1.315 RESID 40 (V): CB 31.550 31.550 31.019 0.531 RESID 40 (V): H 8.553 8.553 7.413 1.140 RESID 41 (Q): N 117.346 117.346 119.583 -2.237 RESID 41 (Q): HA 3.679 3.679 4.028 -0.349 RESID 41 (Q): C 178.609 178.609 178.447 0.162 RESID 41 (Q): CA 61.220 61.220 59.266 1.954 RESID 41 (Q): CB 26.851 26.851 28.307 -1.456 RESID 41 (Q): H 8.682 8.682 7.812 0.870 RESID 42 (E): N 117.437 117.437 119.489 -2.052 RESID 42 (E): HA 4.058 4.058 4.139 -0.081 RESID 42 (E): C 178.683 178.683 178.723 -0.040 RESID 42 (E): CA 59.653 59.653 58.747 0.906 RESID 42 (E): CB 29.668 29.668 29.599 0.069 RESID 42 (E): H 7.746 7.746 7.788 -0.042 RESID 43 (R): N 115.123 115.123 117.548 -2.425 RESID 43 (R): HA 4.226 4.226 4.208 0.018 RESID 43 (R): C 176.890 176.890 178.089 -1.199 RESID 43 (R): CA 56.570 56.570 57.983 -1.413 RESID 43 (R): CB 30.047 30.047 30.323 -0.276 RESID 43 (R): H 7.431 7.431 7.717 -0.286 RESID 44 (L): N 117.235 117.235 118.586 -1.351 RESID 44 (L): HA 4.442 4.442 4.428 0.014 RESID 44 (L): C 177.528 177.528 178.992 -1.464 RESID 44 (L): CA 56.133 56.133 55.731 0.402 RESID 44 (L): CB 41.713 41.713 41.830 -0.117 RESID 44 (L): H 7.838 7.838 7.808 0.030 RESID 45 (L): N 118.929 118.929 121.728 -2.799 RESID 45 (L): HA 4.111 4.111 4.094 0.017 RESID 45 (L): C 175.956 175.956 176.827 -0.871 RESID 45 (L): CA 59.561 59.561 60.254 -0.693 RESID 45 (L): CB 40.081 40.081 39.007 1.074 RESID 45 (L): H 7.371 7.371 7.625 -0.254 RESID 46 (P): HA 4.218 4.218 4.164 0.054 RESID 46 (P): C 176.530 176.530 176.559 -0.029 RESID 46 (P): CA 65.055 65.055 64.464 0.591 RESID 46 (P): CB 30.885 30.885 30.898 -0.013 RESID 47 (Y): N 114.451 114.451 113.308 1.143 RESID 47 (Y): HA 4.403 4.403 4.605 -0.202 RESID 47 (Y): C 174.974 174.974 175.555 -0.581 RESID 47 (Y): CA 57.284 57.284 57.230 0.054 RESID 47 (Y): CB 38.288 38.288 39.246 -0.958 RESID 47 (Y): H 7.901 7.901 7.581 0.320 RESID 48 (L): N 124.290 124.290 124.966 -0.676 RESID 48 (L): HA 4.643 4.643 4.408 0.235 RESID 48 (L): C 175.097 175.097 175.210 -0.113 RESID 48 (L): CA 53.350 53.350 52.911 0.439 RESID 48 (L): CB 43.576 43.576 42.073 1.503 RESID 48 (L): H 7.524 7.524 7.247 0.277 RESID 49 (P): HA 4.412 4.412 4.516 -0.104 RESID 49 (P): C 176.351 176.351 176.281 0.070 RESID 49 (P): CA 62.669 62.669 62.612 0.057 RESID 49 (P): CB 32.153 32.153 32.354 -0.201 RESID 50 (S): N 115.906 115.906 118.007 -2.101 RESID 50 (S): HA 4.200 4.200 4.259 -0.059 RESID 50 (S): C 176.030 176.030 175.700 0.330 RESID 50 (S): CA 59.744 59.744 59.981 -0.237 RESID 50 (S): CB 63.201 63.201 62.405 0.796 RESID 50 (S): H 8.388 8.388 8.493 -0.105 RESID 51 (G): N 113.882 113.882 113.760 0.122 RESID 51 (G): C 174.139 174.139 174.225 -0.086 RESID 51 (G): CA 45.354 45.354 45.087 0.267 RESID 51 (G): H 8.752 8.752 8.605 0.147 RESID 52 (E): N 119.796 119.796 121.258 -1.462 RESID 52 (E): HA 4.580 4.580 4.484 0.096 RESID 52 (E): C 175.171 175.171 175.652 -0.481 RESID 52 (E): CA 55.387 55.387 55.370 0.017 RESID 52 (E): CB 31.070 31.070 30.934 0.136 RESID 52 (E): H 7.778 7.778 7.768 0.010 RESID 53 (S): N 114.056 114.056 115.217 -1.161 RESID 53 (S): HA 4.690 4.690 4.807 -0.117 RESID 53 (S): C 173.451 173.451 173.547 -0.096 RESID 53 (S): CA 57.553 57.553 57.486 0.067 RESID 53 (S): CB 65.558 65.558 65.674 -0.116 RESID 53 (S): H 8.476 8.476 8.439 0.037 RESID 54 (L): N 123.576 123.576 123.605 -0.029 RESID 54 (L): HA 4.688 4.688 4.750 -0.062 RESID 54 (L): C 174.999 174.999 174.585 0.414 RESID 54 (L): CA 52.525 52.525 52.893 -0.368 RESID 54 (L): CB 42.576 42.576 42.288 0.288 RESID 54 (L): H 8.640 8.640 8.344 0.296 RESID 55 (P): HA 4.516 4.516 4.650 -0.134 RESID 55 (P): C 175.771 175.771 176.819 -1.048 RESID 55 (P): CA 62.600 62.600 62.265 0.335 RESID 55 (P): CB 32.288 32.288 32.416 -0.128 RESID 56 (Q): N 117.006 117.006 121.407 -4.401 RESID 56 (Q): HA 4.459 4.459 4.275 0.184 RESID 56 (Q): C 176.325 176.325 176.705 -0.380 RESID 56 (Q): CA 56.637 56.637 57.136 -0.499 RESID 56 (Q): CB 31.129 31.129 29.862 1.267 RESID 56 (Q): H 8.720 8.720 9.043 -0.323 RESID 57 (T): N 107.255 107.255 110.400 -3.145 RESID 57 (T): HA 4.735 4.735 4.491 0.244 RESID 57 (T): C 174.409 174.409 175.438 -1.029 RESID 57 (T): CA 59.681 59.681 60.167 -0.486 RESID 57 (T): CB 72.075 72.075 70.826 1.249 RESID 57 (T): H 7.515 7.515 8.310 -0.795 RESID 58 (A): N 125.331 125.331 125.482 -0.151 RESID 58 (A): HA 3.951 3.951 3.986 -0.035 RESID 58 (A): C 179.346 179.346 179.550 -0.204 RESID 58 (A): CA 54.853 54.853 54.932 -0.079 RESID 58 (A): CB 17.836 17.836 18.146 -0.310 RESID 58 (A): H 8.976 8.976 8.797 0.179 RESID 59 (D): N 116.879 116.879 118.078 -1.199 RESID 59 (D): HA 4.315 4.315 4.302 0.013 RESID 59 (D): C 177.921 177.921 177.869 0.052 RESID 59 (D): CA 57.133 57.133 57.462 -0.330 RESID 59 (D): CB 41.049 41.049 40.801 0.248 RESID 59 (D): H 8.484 8.484 8.643 -0.159 RESID 60 (E): N 118.157 118.157 118.991 -0.834 RESID 60 (E): HA 4.146 4.146 4.056 0.090 RESID 60 (E): C 179.567 179.567 179.008 0.559 RESID 60 (E): CA 58.737 58.737 58.895 -0.158 RESID 60 (E): CB 30.733 30.733 29.221 1.512 RESID 60 (E): H 7.737 7.737 7.587 0.150 RESID 61 (I): N 120.988 120.988 122.208 -1.220 RESID 61 (I): HA 3.654 3.654 3.625 0.029 RESID 61 (I): C 175.907 175.907 178.278 -2.371 RESID 61 (I): CA 64.350 64.350 65.275 -0.925 RESID 61 (I): CB 37.263 37.263 37.672 -0.409 RESID 61 (I): H 7.948 7.948 7.816 0.132 RESID 62 (Q): N 116.321 116.321 118.145 -1.824 RESID 62 (Q): HA 3.886 3.886 4.020 -0.134 RESID 62 (Q): C 177.135 177.135 178.327 -1.192 RESID 62 (Q): CA 58.441 58.441 57.959 0.482 RESID 62 (Q): CB 29.241 29.241 28.117 1.124 RESID 62 (Q): H 8.062 8.062 8.049 0.013 RESID 63 (N): N 113.530 113.530 116.274 -2.744 RESID 63 (N): HA 4.837 4.837 4.577 0.260 RESID 63 (N): C 176.423 176.423 176.774 -0.351 RESID 63 (N): CA 54.726 54.726 55.587 -0.861 RESID 63 (N): CB 40.231 40.231 38.686 1.545 RESID 63 (N): H 8.157 8.157 8.292 -0.135 RESID 64 (T): N 112.828 112.828 114.589 -1.761 RESID 64 (T): HA 4.468 4.468 4.261 0.207 RESID 64 (T): C 174.900 174.900 175.027 -0.127 RESID 64 (T): CA 63.656 63.656 64.918 -1.262 RESID 64 (T): CB 70.069 70.069 70.114 -0.045 RESID 64 (T): H 8.052 8.052 7.987 0.065 RESID 65 (L): N 121.163 121.163 123.246 -2.083 RESID 65 (L): HA 4.452 4.452 4.518 -0.066 RESID 65 (L): C 177.970 177.970 175.092 2.878 RESID 65 (L): CA 55.758 55.758 54.538 1.220 RESID 65 (L): CB 41.971 41.971 41.250 0.721 RESID 65 (L): H 7.658 7.658 8.261 -0.603 RESID 68 (P): HA 4.271 4.271 4.351 -0.080 RESID 68 (P): C 179.697 179.697 178.963 0.734 RESID 68 (P): CA 65.786 65.786 65.567 0.219 RESID 68 (P): CB 31.335 31.335 31.951 -0.617 RESID 69 (Q): N 117.154 117.154 116.412 0.742 RESID 69 (Q): HA 4.195 4.195 4.269 -0.074 RESID 69 (Q): C 179.121 179.121 178.154 0.967 RESID 69 (Q): CA 58.598 58.598 58.229 0.369 RESID 69 (Q): CB 29.159 29.159 28.437 0.722 RESID 69 (Q): H 7.567 7.567 7.834 -0.267 RESID 70 (F): N 123.399 123.399 121.508 1.891 RESID 70 (F): HA 4.164 4.164 4.185 -0.021 RESID 70 (F): C 176.816 176.816 176.858 -0.042 RESID 70 (F): CA 61.873 61.873 61.023 0.850 RESID 70 (F): CB 38.765 38.765 39.178 -0.413 RESID 70 (F): H 8.952 8.952 7.717 1.235 RESID 71 (Q): N 117.543 117.543 117.539 0.004 RESID 71 (Q): HA 3.708 3.708 3.685 0.023 RESID 71 (Q): C 179.444 179.444 178.422 1.022 RESID 71 (Q): CA 59.289 59.289 59.156 0.133 RESID 71 (Q): CB 27.736 27.736 28.355 -0.619 RESID 71 (Q): H 8.548 8.548 7.866 0.682 RESID 72 (Q): N 119.855 119.855 119.700 0.155 RESID 72 (Q): HA 4.146 4.146 4.017 0.129 RESID 72 (Q): C 178.830 178.830 178.392 0.438 RESID 72 (Q): CA 59.117 59.117 59.048 0.069 RESID 72 (Q): CB 28.608 28.608 28.580 0.028 RESID 72 (Q): H 7.924 7.924 7.591 0.333 RESID 73 (A): N 124.052 124.052 122.725 1.327 RESID 73 (A): HA 4.152 4.152 4.134 0.018 RESID 73 (A): C 179.616 179.616 179.646 -0.030 RESID 73 (A): CA 55.371 55.371 54.879 0.492 RESID 73 (A): CB 16.831 16.831 18.511 -1.680 RESID 73 (A): H 7.947 7.947 8.146 -0.199 RESID 74 (L): N 117.950 117.950 118.454 -0.504 RESID 74 (L): HA 3.833 3.833 4.068 -0.235 RESID 74 (L): C 179.739 179.739 178.296 1.443 RESID 74 (L): CA 57.329 57.329 56.135 1.194 RESID 74 (L): CB 41.286 41.286 41.245 0.042 RESID 74 (L): H 8.414 8.414 8.137 0.277 RESID 75 (G): N 108.874 108.874 107.505 1.369 RESID 75 (G): C 176.939 176.939 175.829 1.110 RESID 75 (G): CA 47.108 47.108 47.292 -0.184 RESID 75 (G): H 8.131 8.131 7.965 0.166 RESID 76 (M): N 122.549 122.549 120.172 2.377 RESID 76 (M): HA 4.009 4.009 4.266 -0.257 RESID 76 (M): C 176.890 176.890 177.461 -0.571 RESID 76 (M): CA 59.240 59.240 58.522 0.718 RESID 76 (M): CB 33.773 33.773 32.335 1.438 RESID 76 (M): H 7.785 7.785 7.939 -0.154 RESID 77 (F): N 118.831 118.831 122.090 -3.259 RESID 77 (F): HA 3.748 3.748 3.986 -0.238 RESID 77 (F): C 175.883 175.883 177.084 -1.201 RESID 77 (F): CA 61.756 61.756 61.965 -0.209 RESID 77 (F): CB 39.119 39.119 39.550 -0.431 RESID 77 (F): H 8.415 8.415 8.114 0.301 RESID 78 (S): N 114.446 114.446 115.089 -0.643 RESID 78 (S): HA 3.607 3.607 3.915 -0.308 RESID 78 (S): C 175.637 175.637 176.570 -0.933 RESID 78 (S): CA 61.685 61.685 61.737 -0.052 RESID 78 (S): CB 62.908 62.908 62.809 0.099 RESID 78 (S): H 8.789 8.789 8.702 0.087 RESID 79 (A): N 123.856 123.856 125.094 -1.238 RESID 79 (A): HA 3.880 3.880 3.774 0.106 RESID 79 (A): C 180.082 180.082 178.662 1.420 RESID 79 (A): CA 54.847 54.847 54.515 0.332 RESID 79 (A): CB 17.305 17.305 18.052 -0.747 RESID 79 (A): H 7.339 7.339 7.621 -0.282 RESID 80 (A): N 120.779 120.779 120.365 0.414 RESID 80 (A): HA 3.889 3.889 3.480 0.409 RESID 80 (A): C 180.696 180.696 178.979 1.717 RESID 80 (A): CA 54.375 54.375 54.192 0.183 RESID 80 (A): CB 18.152 18.152 18.259 -0.106 RESID 80 (A): H 7.615 7.615 7.400 0.215 RESID 81 (L): N 122.379 122.379 120.088 2.291 RESID 81 (L): HA 3.652 3.652 3.637 0.015 RESID 81 (L): C 180.942 180.942 179.103 1.839 RESID 81 (L): CA 57.263 57.263 57.435 -0.173 RESID 81 (L): CB 41.313 41.313 41.600 -0.287 RESID 81 (L): H 8.774 8.774 7.859 0.915 RESID 82 (A): N 122.212 122.212 120.032 2.180 RESID 82 (A): HA 4.329 4.329 4.174 0.155 RESID 82 (A): C 178.044 178.044 179.816 -1.772 RESID 82 (A): CA 54.089 54.089 54.400 -0.311 RESID 82 (A): CB 18.152 18.152 18.014 0.138 RESID 82 (A): H 8.244 8.244 8.421 -0.177 RESID 83 (S): N 110.518 110.518 113.570 -3.052 RESID 83 (S): HA 4.447 4.447 4.265 0.182 RESID 83 (S): C 175.760 175.760 175.697 0.063 RESID 83 (S): CA 59.827 59.827 59.509 0.318 RESID 83 (S): CB 64.836 64.836 63.333 1.503 RESID 83 (S): H 7.375 7.375 7.396 -0.021 RESID 84 (G): N 109.085 109.085 108.566 0.519 RESID 84 (G): C 176.374 176.374 176.131 0.243 RESID 84 (G): CA 46.059 46.059 45.850 0.209 RESID 84 (G): H 7.820 7.820 7.992 -0.172 RESID 85 (Q): N 116.221 116.221 119.951 -3.730 RESID 85 (Q): HA 4.237 4.237 4.181 0.056 RESID 85 (Q): C 176.693 176.693 176.278 0.415 RESID 85 (Q): CA 57.123 57.123 57.740 -0.617 RESID 85 (Q): CB 29.627 29.627 28.908 0.719 RESID 85 (Q): H 7.879 7.879 7.817 0.062 RESID 86 (L): N 114.634 114.634 119.182 -4.548 RESID 86 (L): HA 4.436 4.436 4.558 -0.122 RESID 86 (L): C 177.855 177.855 176.889 0.966 RESID 86 (L): CA 54.567 54.567 53.282 1.285 RESID 86 (L): CB 42.206 42.206 42.101 0.105 RESID 86 (L): H 8.193 8.193 7.422 0.771 RESID 87 (G): N 107.332 107.332 109.353 -2.021 RESID 87 (G): C 173.746 173.746 173.755 -0.009 RESID 87 (G): CA 49.321 49.321 47.699 1.622 RESID 87 (G): H 7.674 7.674 7.777 -0.103 RESID 88 (P): HA 4.450 4.450 4.279 0.171 RESID 88 (P): C 177.801 177.801 178.660 -0.859 RESID 88 (P): CA 64.842 64.842 65.339 -0.497 RESID 88 (P): CB 32.188 32.188 31.031 1.157 RESID 89 (L): N 114.355 114.355 117.017 -2.662 RESID 89 (L): HA 4.392 4.392 4.314 0.078 RESID 89 (L): C 178.461 178.461 179.141 -0.680 RESID 89 (L): CA 55.564 55.564 57.418 -1.854 RESID 89 (L): CB 42.794 42.794 40.825 1.969 RESID 89 (L): H 7.515 7.515 8.087 -0.572 RESID 90 (M): N 114.141 114.141 117.799 -3.658 RESID 90 (M): HA 4.957 4.957 4.688 0.269 RESID 90 (M): C 177.381 177.381 178.137 -0.756 RESID 90 (M): CA 55.778 55.778 56.791 -1.013 RESID 90 (M): CB 31.794 31.794 30.976 0.818 RESID 90 (M): H 7.795 7.795 8.184 -0.389 RESID 91 (C): N 116.330 116.330 118.265 -1.935 RESID 91 (C): HA 4.422 4.422 4.193 0.229 RESID 91 (C): C 175.932 175.932 176.920 -0.988 RESID 91 (C): CA 60.075 60.075 61.580 -1.505 RESID 91 (C): CB 27.156 27.156 27.219 -0.063 RESID 91 (C): H 8.027 8.027 7.775 0.252 RESID 92 (Q): N 118.006 118.006 119.367 -1.361 RESID 92 (Q): HA 4.364 4.364 4.068 0.296 RESID 92 (Q): C 175.932 175.932 175.914 0.018 RESID 92 (Q): CA 56.673 56.673 57.424 -0.751 RESID 92 (Q): CB 28.813 28.813 28.459 0.354 RESID 92 (Q): H 7.385 7.385 7.717 -0.332 RESID 93 (F): N 116.985 116.985 117.581 -0.596 RESID 93 (F): HA 4.837 4.837 4.731 0.106 RESID 93 (F): C 175.465 175.465 175.944 -0.479 RESID 93 (F): CA 58.373 58.373 57.848 0.525 RESID 93 (F): CB 40.326 40.326 39.957 0.369 RESID 93 (F): H 7.549 7.549 7.305 0.244 RESID 94 (G): N 110.198 110.198 109.526 0.672 RESID 94 (G): C 174.728 174.728 174.991 -0.263 RESID 94 (G): CA 46.713 46.713 45.622 1.091 RESID 94 (G): H 8.394 8.394 7.613 0.781 RESID 95 (L): N 118.734 118.734 122.172 -3.438 RESID 95 (L): HA 4.481 4.481 4.537 -0.056 RESID 95 (L): C 173.992 173.992 175.503 -1.511 RESID 95 (L): CA 53.115 53.115 53.104 0.011 RESID 95 (L): CB 40.183 40.183 41.594 -1.411 RESID 95 (L): H 8.007 8.007 7.639 0.368 RESID 96 (P): HA 4.501 4.501 4.334 0.167 RESID 96 (P): C 177.779 177.779 177.609 0.170 RESID 96 (P): CA 62.721 62.721 63.082 -0.361 RESID 96 (P): CB 32.309 32.309 32.226 0.083 RESID 97 (A): N 128.262 128.262 125.537 2.725 RESID 97 (A): HA 4.014 4.014 3.958 0.056 RESID 97 (A): C 180.402 180.402 179.722 0.680 RESID 97 (A): CA 55.863 55.863 55.217 0.646 RESID 97 (A): CB 18.112 18.112 18.463 -0.351 RESID 97 (A): H 9.103 9.103 8.771 0.332 RESID 98 (E): N 116.009 116.009 119.190 -3.181 RESID 98 (E): HA 4.074 4.074 4.131 -0.057 RESID 98 (E): C 179.861 179.861 179.052 0.809 RESID 98 (E): CA 59.867 59.867 59.147 0.720 RESID 98 (E): CB 29.281 29.281 29.120 0.161 RESID 98 (E): H 9.711 9.711 8.934 0.777 RESID 99 (A): N 121.813 121.813 122.941 -1.128 RESID 99 (A): HA 4.001 4.001 4.151 -0.150 RESID 99 (A): C 178.535 178.535 179.822 -1.287 RESID 99 (A): CA 54.696 54.696 55.194 -0.498 RESID 99 (A): CB 18.322 18.322 18.254 0.068 RESID 99 (A): H 7.652 7.652 8.007 -0.355 RESID 100 (V): N 120.280 120.280 119.244 1.036 RESID 100 (V): HA 3.396 3.396 3.887 -0.491 RESID 100 (V): C 178.363 178.363 177.803 0.560 RESID 100 (V): CA 67.552 67.552 65.743 1.808 RESID 100 (V): CB 31.645 31.645 31.378 0.267 RESID 100 (V): H 7.575 7.575 8.548 -0.973 RESID 101 (E): N 119.439 119.439 120.431 -0.992 RESID 101 (E): HA 4.195 4.195 4.075 0.120 RESID 101 (E): C 178.953 178.953 178.593 0.360 RESID 101 (E): CA 59.366 59.366 59.443 -0.077 RESID 101 (E): CB 29.160 29.160 29.290 -0.130 RESID 101 (E): H 8.321 8.321 8.460 -0.139 RESID 102 (A): N 120.423 120.423 121.727 -1.304 RESID 102 (A): HA 4.245 4.245 4.129 0.116 RESID 102 (A): C 180.156 180.156 179.666 0.490 RESID 102 (A): CA 55.210 55.210 55.124 0.086 RESID 102 (A): CB 18.152 18.152 18.165 -0.013 RESID 102 (A): H 7.558 7.558 7.972 -0.414 RESID 103 (A): N 119.493 119.493 120.438 -0.945 RESID 103 (A): HA 3.903 3.903 3.857 0.046 RESID 103 (A): C 180.328 180.328 179.408 0.920 RESID 103 (A): CA 54.802 54.802 55.033 -0.231 RESID 103 (A): CB 18.123 18.123 18.118 0.005 RESID 103 (A): H 8.425 8.425 8.344 0.081 RESID 104 (N): N 119.350 119.350 115.663 3.687 RESID 104 (N): HA 4.583 4.583 4.484 0.099 RESID 104 (N): C 176.792 176.792 177.116 -0.324 RESID 104 (N): CA 56.005 56.005 55.698 0.307 RESID 104 (N): CB 38.334 38.334 38.921 -0.587 RESID 104 (N): H 8.401 8.401 7.777 0.624 RESID 105 (K): N 117.002 117.002 116.933 0.069 RESID 105 (K): HA 4.360 4.360 4.179 0.181 RESID 105 (K): C 176.718 176.718 177.744 -1.026 RESID 105 (K): CA 56.252 56.252 56.323 -0.071 RESID 105 (K): CB 33.310 33.310 32.601 0.709 RESID 105 (K): H 7.657 7.657 8.171 -0.514 RESID 106 (G): N 108.960 108.960 107.549 1.411 RESID 106 (G): C 173.034 173.034 174.079 -1.045 RESID 106 (G): CA 46.114 46.114 44.918 1.196 RESID 106 (G): H 7.737 7.737 7.968 -0.231 RESID 107 (D): N 118.849 118.849 121.656 -2.807 RESID 107 (D): HA 4.749 4.749 4.983 -0.234 RESID 107 (D): C 175.318 175.318 176.370 -1.052 RESID 107 (D): CA 52.259 52.259 52.644 -0.385 RESID 107 (D): CB 42.032 42.032 40.928 1.104 RESID 107 (D): H 7.790 7.790 8.454 -0.664 RESID 108 (V): N 125.282 125.282 122.522 2.760 RESID 108 (V): HA 3.483 3.483 3.909 -0.426 RESID 108 (V): C 177.209 177.209 177.150 0.059 RESID 108 (V): CA 66.569 66.569 65.740 0.829 RESID 108 (V): CB 32.054 32.054 31.520 0.534 RESID 108 (V): H 8.404 8.404 8.149 0.255 RESID 109 (E): N 120.548 120.548 121.427 -0.879 RESID 109 (E): HA 4.000 4.000 4.215 -0.215 RESID 109 (E): C 179.149 179.149 178.624 0.525 RESID 109 (E): CA 60.077 60.077 58.790 1.287 RESID 109 (E): CB 29.180 29.180 29.020 0.160 RESID 109 (E): H 8.308 8.308 7.964 0.344 RESID 110 (A): N 121.703 121.703 122.545 -0.842 RESID 110 (A): HA 4.088 4.088 4.119 -0.031 RESID 110 (A): C 180.402 180.402 179.537 0.865 RESID 110 (A): CA 54.343 54.343 54.944 -0.601 RESID 110 (A): CB 18.192 18.192 18.197 -0.005 RESID 110 (A): H 8.186 8.186 9.191 -1.005 RESID 111 (F): N 122.282 122.282 120.108 2.174 RESID 111 (F): HA 3.808 3.808 4.126 -0.318 RESID 111 (F): C 175.613 175.613 176.763 -1.150 RESID 111 (F): CA 62.696 62.696 61.341 1.355 RESID 111 (F): CB 39.629 39.629 39.276 0.353 RESID 111 (F): H 8.368 8.368 7.936 0.432 RESID 112 (A): N 120.772 120.772 122.027 -1.255 RESID 112 (A): HA 3.758 3.758 3.838 -0.080 RESID 112 (A): C 179.297 179.297 178.975 0.322 RESID 112 (A): CA 55.634 55.634 55.621 0.013 RESID 112 (A): CB 18.156 18.156 18.090 0.066 RESID 112 (A): H 8.527 8.527 8.313 0.214 RESID 113 (K): N 116.702 116.702 119.068 -2.366 RESID 113 (K): HA 3.955 3.955 3.961 -0.006 RESID 113 (K): C 178.830 178.830 178.565 0.265 RESID 113 (K): CA 59.289 59.289 59.368 -0.079 RESID 113 (K): CB 32.260 32.260 32.508 -0.248 RESID 113 (K): H 8.104 8.104 8.227 -0.123 RESID 114 (A): N 120.004 120.004 120.891 -0.887 RESID 114 (A): HA 4.100 4.100 4.029 0.071 RESID 114 (A): C 179.714 179.714 179.833 -0.119 RESID 114 (A): CA 54.038 54.038 54.771 -0.733 RESID 114 (A): CB 18.533 18.533 18.291 0.242 RESID 114 (A): H 7.846 7.846 7.919 -0.073 RESID 115 (M): N 114.796 114.796 118.546 -3.750 RESID 115 (M): HA 4.413 4.413 3.928 0.485 RESID 115 (M): C 178.093 178.093 177.825 0.268 RESID 115 (M): CA 54.660 54.660 57.537 -2.877 RESID 115 (M): CB 29.704 29.704 32.146 -2.442 RESID 115 (M): H 7.505 7.505 8.101 -0.596 RESID 116 (Q): N 120.694 120.694 118.675 2.019 RESID 116 (Q): HA 4.112 4.112 4.100 0.012 RESID 116 (Q): C 176.939 176.939 177.685 -0.746 RESID 116 (Q): CA 57.802 57.802 57.853 -0.051 RESID 116 (Q): CB 29.204 29.204 27.718 1.486 RESID 116 (Q): H 7.888 7.888 8.167 -0.279 RESID 117 (N): N 117.693 117.693 115.423 2.270 RESID 117 (N): HA 4.647 4.647 4.600 0.047 RESID 117 (N): C 175.367 175.367 176.248 -0.881 RESID 117 (N): CA 53.878 53.878 54.052 -0.174 RESID 117 (N): CB 38.624 38.624 38.874 -0.250 RESID 117 (N): H 8.235 8.235 7.812 0.423 RESID 118 (N): N 118.439 118.439 118.195 0.244 RESID 118 (N): HA 4.716 4.716 4.748 -0.032 RESID 118 (N): C 174.385 174.385 174.970 -0.585 RESID 118 (N): CA 53.760 53.760 54.722 -0.963 RESID 118 (N): CB 39.669 39.669 40.626 -0.957 RESID 118 (N): H 7.934 7.934 7.682 0.252 RESID 119 (A): N 123.366 123.366 124.137 -0.771 RESID 119 (A): HA 4.324 4.324 4.501 -0.177 RESID 119 (A): C 177.234 177.234 175.637 1.597 RESID 119 (A): CA 52.573 52.573 51.169 1.404 RESID 119 (A): CB 19.199 19.199 18.346 0.853 RESID 119 (A): H 7.889 7.889 8.095 -0.206 RESID 120 (K): N 121.786 121.786 124.537 -2.751 RESID 120 (K): HA 4.600 4.600 4.737 -0.137 RESID 120 (K): C 174.483 174.483 175.447 -0.964 RESID 120 (K): CA 54.155 54.155 52.330 1.825 RESID 120 (K): CB 32.545 32.545 33.051 -0.506 RESID 120 (K): H 8.212 8.212 7.776 0.436 RESID 121 (P): HA 4.423 4.423 4.509 -0.086 RESID 121 (P): C 176.976 176.976 176.477 0.499 RESID 121 (P): CA 63.133 63.133 62.468 0.666 RESID 121 (P): CB 32.061 32.061 30.974 1.087 RESID 122 (E): N 121.477 121.477 121.470 0.007 RESID 122 (E): HA 4.250 4.250 3.954 0.296 RESID 122 (E): C 176.423 176.423 177.356 -0.933 RESID 122 (E): CA 56.702 56.702 58.308 -1.606 RESID 122 (E): CB 30.255 30.255 30.183 0.072 RESID 122 (E): H 8.624 8.624 8.405 0.219 RESID 123 (Q): N 122.463 122.463 117.055 5.408 RESID 123 (Q): HA 4.360 4.360 3.929 0.431 RESID 123 (Q): C 175.637 175.637 174.778 0.859 RESID 123 (Q): CA 55.728 55.728 57.380 -1.652 RESID 123 (Q): CB 29.638 29.638 27.151 2.487 RESID 123 (Q): H 8.476 8.476 8.679 -0.203 RESID 124 (K): N 123.793 123.793 119.103 4.690 RESID 124 (K): HA 4.355 4.355 4.444 -0.089 RESID 124 (K): C 176.497 176.497 174.984 1.513 RESID 124 (K): CA 56.221 56.221 56.114 0.107 RESID 124 (K): CB 33.133 33.133 32.502 0.631 RESID 124 (K): H 8.484 8.484 8.012 0.472 RESID 125 (E): N 122.779 122.779 124.029 -1.250 RESID 125 (E): HA 4.270 4.270 4.286 -0.016 RESID 125 (E): C 176.963 176.963 176.683 0.280 RESID 125 (E): CA 56.769 56.769 56.854 -0.085 RESID 125 (E): CB 30.225 30.225 29.838 0.387 RESID 125 (E): H 8.588 8.588 8.559 0.029 RESID 126 (G): N 110.231 110.231 107.487 2.744 RESID 126 (G): C 173.844 173.844 173.400 0.444 RESID 126 (G): CA 45.272 45.272 44.840 0.431 RESID 126 (G): H 8.502 8.502 8.280 0.222 RESID 127 (D): N 120.753 120.753 119.812 0.941 RESID 127 (D): HA 4.692 4.692 4.816 -0.124 RESID 127 (D): C 176.718 176.718 175.057 1.661 RESID 127 (D): CA 54.349 54.349 53.166 1.183 RESID 127 (D): CB 41.333 41.333 42.745 -1.412 RESID 127 (D): H 8.285 8.285 7.575 0.710 RESID 128 (T): N 114.639 114.639 113.768 0.871 RESID 128 (T): HA 4.312 4.312 4.388 -0.076 RESID 128 (T): C 174.704 174.704 174.446 0.258 RESID 128 (T): CA 62.087 62.087 62.594 -0.507 RESID 128 (T): CB 69.695 69.695 69.858 -0.163 RESID 128 (T): H 8.192 8.192 8.135 0.057 RESID 129 (K): N 123.646 123.646 121.037 2.609 RESID 129 (K): HA 4.358 4.358 3.901 0.457 RESID 129 (K): C 176.251 176.251 175.003 1.248 RESID 129 (K): CA 56.548 56.548 57.399 -0.851 RESID 129 (K): CB 32.900 32.900 30.543 2.357 RESID 129 (K): H 8.363 8.363 8.727 -0.364 RESID 130 (D): N 121.474 121.474 120.510 0.964 RESID 130 (D): HA 4.572 4.572 4.726 -0.154 RESID 130 (D): C 175.910 175.910 175.058 0.852 RESID 130 (D): CA 54.343 54.343 53.368 0.975 RESID 130 (D): CB 41.276 41.276 43.272 -1.996 RESID 130 (D): H 8.368 8.368 8.092 0.276 RESID 131 (K): N 121.960 121.960 123.540 -1.580 RESID 131 (K): HA 4.309 4.309 4.640 -0.331 RESID 131 (K): C 176.423 176.423 176.263 0.160 RESID 131 (K): CA 56.267 56.267 56.019 0.248 RESID 131 (K): CB 33.002 33.002 32.974 0.028 RESID 131 (K): H 8.180 8.180 8.599 -0.419 RESID 132 (K): N 123.479 123.479 121.979 1.500 RESID 132 (K): HA 4.347 4.347 4.438 -0.091 RESID 132 (K): C 176.399 176.399 175.934 0.465 RESID 132 (K): CA 56.221 56.221 56.091 0.130 RESID 132 (K): CB 32.979 32.979 33.588 -0.609 RESID 132 (K): H 8.473 8.473 8.774 -0.301 RESID 133 (D): N 121.882 121.882 121.934 -0.052 RESID 133 (D): HA 4.597 4.597 4.933 -0.336 RESID 133 (D): C 176.234 176.234 175.044 1.190 RESID 133 (D): CA 54.766 54.766 54.223 0.543 RESID 133 (D): CB 41.095 41.095 41.376 -0.281 RESID 133 (D): H 8.434 8.434 8.300 0.134 RESID 134 (E): N 120.653 120.653 122.353 -1.700 RESID 134 (E): HA 4.304 4.304 4.647 -0.343 RESID 134 (E): C 176.448 176.448 176.902 -0.454 RESID 134 (E): CA 56.717 56.717 56.159 0.558 RESID 134 (E): CB 30.281 30.281 30.821 -0.540 RESID 134 (E): H 8.371 8.371 8.667 -0.296 RESID 135 (E): N 121.474 121.474 124.138 -2.664 RESID 135 (E): HA 4.309 4.309 3.887 0.422 RESID 135 (E): C 176.521 176.521 175.671 0.850 RESID 135 (E): CA 56.648 56.648 58.537 -1.889 RESID 135 (E): CB 30.298 30.298 29.020 1.278 RESID 135 (E): H 8.381 8.381 8.905 -0.524 RESID 136 (E): N 122.057 122.057 118.240 3.817 RESID 136 (E): HA 4.269 4.269 4.490 -0.221 RESID 136 (E): C 176.079 176.079 174.497 1.582 RESID 136 (E): CA 56.562 56.562 55.372 1.190 RESID 136 (E): CB 30.563 30.563 31.995 -1.432 RESID 136 (E): H 8.386 8.386 8.129 0.257 RESID 137 (D): N 121.857 121.857 119.116 2.741 RESID 137 (D): HA 4.609 4.609 4.824 -0.215 RESID 137 (D): C 176.251 176.251 176.334 -0.083 RESID 137 (D): CA 54.317 54.317 53.430 0.887 RESID 137 (D): CB 41.101 41.101 42.431 -1.330 RESID 137 (D): H 8.446 8.446 8.466 -0.020 RESID 138 (M): N 121.949 121.949 119.776 2.173 RESID 138 (M): HA 4.529 4.529 4.789 -0.260 RESID 138 (M): C 176.262 176.262 175.372 0.890 RESID 138 (M): CA 55.436 55.436 56.293 -0.857 RESID 138 (M): CB 32.717 32.717 31.230 1.488 RESID 138 (M): H 8.369 8.369 8.650 -0.281 RESID 139 (S): N 117.507 117.507 122.523 -5.016 RESID 139 (S): HA 4.410 4.410 4.488 -0.078 RESID 139 (S): C 174.483 174.483 175.589 -1.106 RESID 139 (S): CA 58.694 58.694 59.381 -0.687 RESID 139 (S): CB 63.743 63.743 63.584 0.159 RESID 139 (S): H 8.448 8.448 8.417 0.031 RESID 140 (L): N 124.863 124.863 121.449 3.414 RESID 140 (L): HA 4.417 4.417 4.403 0.014 RESID 140 (L): C 176.300 176.300 177.014 -0.714 RESID 140 (L): CA 55.087 55.087 55.907 -0.820 RESID 140 (L): CB 42.337 42.337 42.367 -0.030 RESID 140 (L): H 8.322 8.322 8.364 -0.042 N HA C CA CB H RESID 3 (A): 1.174 0.150 -1.518 -0.893 -0.203 -0.299 RESID 4 (I): 4.777 0.570 -1.071 -1.964 0.942 0.205 RESID 5 (L): 6.885 0.534 0.478 -1.667 1.043 -0.227 RESID 6 (A): 6.672 0.470 1.295 -0.642 1.288 0.172 RESID 7 (T): -2.015 -0.078 -1.041 -0.139 -0.172 0.277 RESID 8 (M): 0.726 0.295 1.209 -1.008 0.850 -0.248 RESID 9 (N): 1.315 -0.221 1.133 -0.269 -0.962 0.221 RESID 10 (V): -2.857 -0.365 -0.195 0.605 -0.647 0.040 RESID 11 (P): ----- -0.061 0.401 -0.109 0.323 ----- RESID 12 (A): 3.890 0.253 1.534 -0.670 0.776 0.190 RESID 13 (G): 0.500 ----- -0.605 -0.680 ----- -0.006 RESID 14 (P): ----- -0.117 0.520 0.308 -0.375 ----- RESID 15 (A): 5.163 0.261 1.286 -0.130 1.580 0.201 RESID 16 (G): 4.015 ----- 1.597 0.122 ----- 0.807 RESID 17 (G): -0.074 ----- -1.113 -0.011 ----- 0.215 RESID 18 (Q): -0.222 0.006 -1.047 -1.312 0.476 -0.201 RESID 19 (Q): 4.002 -0.126 1.097 0.714 -0.855 0.606 RESID 20 (V): 3.817 0.184 0.205 -0.820 1.468 -0.206 RESID 21 (D): 0.422 -0.122 0.163 0.686 -0.771 0.201 RESID 22 (L): 0.839 0.018 0.215 -0.163 1.288 0.764 RESID 23 (A): 1.354 -0.516 -0.940 0.105 -0.408 0.204 RESID 24 (S): -3.268 -0.009 -1.838 -0.917 -0.001 -0.287 RESID 25 (V): -4.472 0.276 -0.376 -0.874 1.102 -0.098 RESID 26 (L): 0.264 -0.175 -1.495 -0.786 -2.739 0.120 RESID 27 (T): -5.695 -0.282 -0.148 0.631 -0.299 -1.696 RESID 28 (P): ----- -0.159 -0.761 0.840 0.427 ----- RESID 29 (E): -1.837 -0.142 0.792 0.996 0.521 -0.496 RESID 30 (I): 1.236 -0.086 -0.098 -0.144 0.292 -0.188 RESID 31 (M): -6.155 0.520 0.572 -1.709 -0.669 0.753 RESID 32 (A): 0.956 0.012 -1.299 0.615 -0.337 -0.161 RESID 33 (P): ----- -0.031 1.065 0.695 -0.270 ----- RESID 34 (I): -0.602 0.195 -0.697 0.842 0.641 -0.692 RESID 35 (L): -5.472 -0.326 -1.024 -0.333 0.984 -0.328 RESID 36 (A): -3.496 -0.392 -0.787 -0.516 -0.190 -0.002 RESID 37 (N): 0.814 -0.205 -0.347 1.878 0.854 -0.506 RESID 38 (A): 0.922 -0.065 0.951 0.926 0.163 0.171 RESID 39 (D): -0.241 0.027 0.845 -0.174 -0.907 -1.120 RESID 40 (V): 5.932 -0.420 0.751 1.315 0.531 1.140 RESID 41 (Q): -2.237 -0.349 0.162 1.954 -1.456 0.870 RESID 42 (E): -2.052 -0.081 -0.040 0.906 0.069 -0.042 RESID 43 (R): -2.425 0.018 -1.199 -1.413 -0.276 -0.286 RESID 44 (L): -1.351 0.014 -1.464 0.402 -0.117 0.030 RESID 45 (L): -2.799 0.017 -0.871 -0.693 1.074 -0.254 RESID 46 (P): ----- 0.054 -0.029 0.591 -0.013 ----- RESID 47 (Y): 1.143 -0.202 -0.581 0.054 -0.958 0.320 RESID 48 (L): -0.676 0.235 -0.113 0.439 1.503 0.277 RESID 49 (P): ----- -0.104 0.070 0.057 -0.201 ----- RESID 50 (S): -2.101 -0.059 0.330 -0.237 0.796 -0.105 RESID 51 (G): 0.122 ----- -0.086 0.267 ----- 0.147 RESID 52 (E): -1.462 0.096 -0.481 0.017 0.136 0.010 RESID 53 (S): -1.161 -0.117 -0.096 0.067 -0.116 0.037 RESID 54 (L): -0.029 -0.062 0.414 -0.368 0.288 0.296 RESID 55 (P): ----- -0.134 -1.048 0.335 -0.128 ----- RESID 56 (Q): -4.401 0.184 -0.380 -0.499 1.267 -0.323 RESID 57 (T): -3.145 0.244 -1.029 -0.486 1.249 -0.795 RESID 58 (A): -0.151 -0.035 -0.204 -0.079 -0.310 0.179 RESID 59 (D): -1.199 0.013 0.052 -0.330 0.248 -0.159 RESID 60 (E): -0.834 0.090 0.559 -0.158 1.512 0.150 RESID 61 (I): -1.220 0.029 -2.371 -0.925 -0.409 0.132 RESID 62 (Q): -1.824 -0.134 -1.192 0.482 1.124 0.013 RESID 63 (N): -2.744 0.260 -0.351 -0.861 1.545 -0.135 RESID 64 (T): -1.761 0.207 -0.127 -1.262 -0.045 0.065 RESID 65 (L): -2.083 -0.066 2.878 1.220 0.721 -0.603 RESID 68 (P): ----- -0.080 0.734 0.219 -0.617 ----- RESID 69 (Q): 0.742 -0.074 0.967 0.369 0.722 -0.267 RESID 70 (F): 1.891 -0.021 -0.042 0.850 -0.413 1.235 RESID 71 (Q): 0.004 0.023 1.022 0.133 -0.619 0.682 RESID 72 (Q): 0.155 0.129 0.438 0.069 0.028 0.333 RESID 73 (A): 1.327 0.018 -0.030 0.492 -1.680 -0.199 RESID 74 (L): -0.504 -0.235 1.443 1.194 0.042 0.277 RESID 75 (G): 1.369 ----- 1.110 -0.184 ----- 0.166 RESID 76 (M): 2.377 -0.257 -0.571 0.718 1.438 -0.154 RESID 77 (F): -3.259 -0.238 -1.201 -0.209 -0.431 0.301 RESID 78 (S): -0.643 -0.308 -0.933 -0.052 0.099 0.087 RESID 79 (A): -1.238 0.106 1.420 0.332 -0.747 -0.282 RESID 80 (A): 0.414 0.409 1.717 0.183 -0.106 0.215 RESID 81 (L): 2.291 0.015 1.839 -0.173 -0.287 0.915 RESID 82 (A): 2.180 0.155 -1.772 -0.311 0.138 -0.177 RESID 83 (S): -3.052 0.182 0.063 0.318 1.503 -0.021 RESID 84 (G): 0.519 ----- 0.243 0.209 ----- -0.172 RESID 85 (Q): -3.730 0.056 0.415 -0.617 0.719 0.062 RESID 86 (L): -4.548 -0.122 0.966 1.285 0.105 0.771 RESID 87 (G): -2.021 ----- -0.009 1.622 ----- -0.103 RESID 88 (P): ----- 0.171 -0.859 -0.497 1.157 ----- RESID 89 (L): -2.662 0.078 -0.680 -1.854 1.969 -0.572 RESID 90 (M): -3.658 0.269 -0.756 -1.013 0.818 -0.389 RESID 91 (C): -1.935 0.229 -0.988 -1.505 -0.063 0.252 RESID 92 (Q): -1.361 0.296 0.018 -0.751 0.354 -0.332 RESID 93 (F): -0.596 0.106 -0.479 0.525 0.369 0.244 RESID 94 (G): 0.672 ----- -0.263 1.091 ----- 0.781 RESID 95 (L): -3.438 -0.056 -1.511 0.011 -1.411 0.368 RESID 96 (P): ----- 0.167 0.170 -0.361 0.083 ----- RESID 97 (A): 2.725 0.056 0.680 0.646 -0.351 0.332 RESID 98 (E): -3.181 -0.057 0.809 0.720 0.161 0.777 RESID 99 (A): -1.128 -0.150 -1.287 -0.498 0.068 -0.355 RESID 100 (V): 1.036 -0.491 0.560 1.808 0.267 -0.973 RESID 101 (E): -0.992 0.120 0.360 -0.077 -0.130 -0.139 RESID 102 (A): -1.304 0.116 0.490 0.086 -0.013 -0.414 RESID 103 (A): -0.945 0.046 0.920 -0.231 0.005 0.081 RESID 104 (N): 3.687 0.099 -0.324 0.307 -0.587 0.624 RESID 105 (K): 0.069 0.181 -1.026 -0.071 0.709 -0.514 RESID 106 (G): 1.411 ----- -1.045 1.196 ----- -0.231 RESID 107 (D): -2.807 -0.234 -1.052 -0.385 1.104 -0.664 RESID 108 (V): 2.760 -0.426 0.059 0.829 0.534 0.255 RESID 109 (E): -0.879 -0.215 0.525 1.287 0.160 0.344 RESID 110 (A): -0.842 -0.031 0.865 -0.601 -0.005 -1.005 RESID 111 (F): 2.174 -0.318 -1.150 1.355 0.353 0.432 RESID 112 (A): -1.255 -0.080 0.322 0.013 0.066 0.214 RESID 113 (K): -2.366 -0.006 0.265 -0.079 -0.248 -0.123 RESID 114 (A): -0.887 0.071 -0.119 -0.733 0.242 -0.073 RESID 115 (M): -3.750 0.485 0.268 -2.877 -2.442 -0.596 RESID 116 (Q): 2.019 0.012 -0.746 -0.051 1.486 -0.279 RESID 117 (N): 2.270 0.047 -0.881 -0.174 -0.250 0.423 RESID 118 (N): 0.244 -0.032 -0.585 -0.963 -0.957 0.252 RESID 119 (A): -0.771 -0.177 1.597 1.404 0.853 -0.206 RESID 120 (K): -2.751 -0.137 -0.964 1.825 -0.506 0.436 RESID 121 (P): ----- -0.086 0.499 0.666 1.087 ----- RESID 122 (E): 0.007 0.296 -0.933 -1.606 0.072 0.219 RESID 123 (Q): 5.408 0.431 0.859 -1.652 2.487 -0.203 RESID 124 (K): 4.690 -0.089 1.513 0.107 0.631 0.472 RESID 125 (E): -1.250 -0.016 0.280 -0.085 0.387 0.029 RESID 126 (G): 2.744 ----- 0.444 0.431 ----- 0.222 RESID 127 (D): 0.941 -0.124 1.661 1.183 -1.412 0.710 RESID 128 (T): 0.871 -0.076 0.258 -0.507 -0.163 0.057 RESID 129 (K): 2.609 0.457 1.248 -0.851 2.357 -0.364 RESID 130 (D): 0.964 -0.154 0.852 0.975 -1.996 0.276 RESID 131 (K): -1.580 -0.331 0.160 0.248 0.028 -0.419 RESID 132 (K): 1.500 -0.091 0.465 0.130 -0.609 -0.301 RESID 133 (D): -0.052 -0.336 1.190 0.543 -0.281 0.134 RESID 134 (E): -1.700 -0.343 -0.454 0.558 -0.540 -0.296 RESID 135 (E): -2.664 0.422 0.850 -1.889 1.278 -0.524 RESID 136 (E): 3.817 -0.221 1.582 1.190 -1.432 0.257 RESID 137 (D): 2.741 -0.215 -0.083 0.887 -1.330 -0.020 RESID 138 (M): 2.173 -0.260 0.890 -0.857 1.488 -0.281 RESID 139 (S): -5.016 -0.078 -1.106 -0.687 0.159 0.031 RESID 140 (L): 3.414 0.014 -0.714 -0.820 -0.030 -0.042 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 125 Average Difference: 0.157 +/- 2.637 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 147 Average Difference: -0.022 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 137 Average Difference: -0.016 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 137 Average Difference: 0.006 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 127 Average Difference: -0.149 +/- 0.897 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 125 Average Difference: -0.015 +/- 0.448 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.569 0.192 RESID 2 (N): C 174.709 174.709 173.798 0.911 RESID 2 (N): CA 53.175 53.175 53.393 -0.218 RESID 2 (N): CB 38.867 38.867 38.737 0.130 RESID 3 (A): N 124.754 124.754 126.868 -2.114 RESID 3 (A): HA 4.324 4.324 4.628 -0.304 RESID 3 (A): C 177.470 177.470 176.147 1.323 RESID 3 (A): CA 52.663 52.663 51.838 0.825 RESID 3 (A): CB 19.151 19.151 19.896 -0.745 RESID 3 (A): H 8.386 8.386 8.253 0.133 RESID 4 (I): N 120.292 120.292 115.029 5.263 RESID 4 (I): HA 4.113 4.113 4.304 -0.191 RESID 4 (I): C 176.178 176.178 174.667 1.511 RESID 4 (I): CA 61.180 61.180 60.797 0.383 RESID 4 (I): CB 38.334 38.334 38.954 -0.620 RESID 4 (I): H 8.148 8.148 7.866 0.282 RESID 5 (L): N 126.295 126.295 122.772 3.523 RESID 5 (L): HA 4.383 4.383 4.555 -0.172 RESID 5 (L): C 176.963 176.963 175.440 1.523 RESID 5 (L): CA 55.147 55.147 54.173 0.974 RESID 5 (L): CB 42.287 42.287 43.901 -1.614 RESID 5 (L): H 8.244 8.244 7.465 0.779 RESID 6 (A): N 124.823 124.823 128.376 -3.553 RESID 6 (A): HA 4.375 4.375 4.689 -0.314 RESID 6 (A): C 177.810 177.810 176.441 1.369 RESID 6 (A): CA 52.604 52.604 51.279 1.325 RESID 6 (A): CB 19.279 19.279 19.810 -0.531 RESID 6 (A): H 8.292 8.292 8.480 -0.188 RESID 7 (T): N 112.380 112.380 118.737 -6.357 RESID 7 (T): HA 4.326 4.326 4.441 -0.115 RESID 7 (T): C 174.508 174.508 175.658 -1.150 RESID 7 (T): CA 61.742 61.742 62.152 -0.410 RESID 7 (T): CB 69.804 69.804 69.512 0.292 RESID 7 (T): H 8.009 8.009 8.497 -0.488 RESID 8 (M): N 122.058 122.058 119.339 2.719 RESID 8 (M): HA 4.529 4.529 4.576 -0.047 RESID 8 (M): C 175.564 175.564 175.647 -0.083 RESID 8 (M): CA 55.501 55.501 56.186 -0.685 RESID 8 (M): CB 33.045 33.045 33.493 -0.448 RESID 8 (M): H 8.274 8.274 8.127 0.147 RESID 9 (N): N 120.173 120.173 119.162 1.011 RESID 9 (N): HA 4.723 4.723 4.842 -0.119 RESID 9 (N): C 174.505 174.505 173.679 0.826 RESID 9 (N): CA 53.376 53.376 52.769 0.607 RESID 9 (N): CB 38.973 38.973 39.061 -0.088 RESID 9 (N): H 8.463 8.463 8.097 0.366 RESID 10 (V): N 121.649 121.649 122.290 -0.641 RESID 10 (V): HA 4.427 4.427 4.649 -0.222 RESID 10 (V): C 174.237 174.237 174.469 -0.232 RESID 10 (V): CA 59.809 59.809 58.761 1.048 RESID 10 (V): CB 32.642 32.642 34.168 -1.526 RESID 10 (V): H 8.124 8.124 8.555 -0.431 RESID 11 (P): HA 4.411 4.411 4.492 -0.081 RESID 11 (P): C 176.429 176.429 175.932 0.497 RESID 11 (P): CA 63.129 63.129 63.656 -0.527 RESID 11 (P): CB 32.099 32.099 32.161 -0.062 RESID 12 (A): N 124.526 124.526 120.055 4.471 RESID 12 (A): HA 4.364 4.364 4.403 -0.039 RESID 12 (A): C 177.884 177.884 175.319 2.565 RESID 12 (A): CA 52.258 52.258 51.518 0.740 RESID 12 (A): CB 19.434 19.434 20.269 -0.835 RESID 12 (A): H 8.416 8.416 7.626 0.790 RESID 13 (G): N 108.168 108.168 104.599 3.569 RESID 13 (G): C 171.855 171.855 172.110 -0.255 RESID 13 (G): CA 44.542 44.542 43.470 1.072 RESID 13 (G): H 8.207 8.207 8.012 0.195 RESID 14 (P): HA 4.424 4.424 4.496 -0.072 RESID 14 (P): C 177.176 177.176 175.575 1.601 RESID 14 (P): CA 63.197 63.197 62.414 0.783 RESID 14 (P): CB 32.086 32.086 30.598 1.488 RESID 15 (A): N 124.413 124.413 126.803 -2.390 RESID 15 (A): HA 4.350 4.350 4.445 -0.095 RESID 15 (A): C 178.388 178.388 178.402 -0.014 RESID 15 (A): CA 52.684 52.684 51.941 0.743 RESID 15 (A): CB 19.033 19.033 19.230 -0.197 RESID 15 (A): H 8.519 8.519 7.967 0.552 RESID 16 (G): N 108.200 108.200 111.518 -3.318 RESID 16 (G): C 174.753 174.753 174.975 -0.222 RESID 16 (G): CA 45.374 45.374 44.914 0.460 RESID 16 (G): H 8.379 8.379 8.766 -0.387 RESID 17 (G): N 108.480 108.480 111.270 -2.790 RESID 17 (G): C 174.065 174.065 173.980 0.085 RESID 17 (G): CA 45.173 45.173 44.551 0.622 RESID 17 (G): H 8.248 8.248 8.314 -0.066 RESID 18 (Q): N 119.688 119.688 115.434 4.254 RESID 18 (Q): HA 4.340 4.340 4.007 0.333 RESID 18 (Q): C 175.834 175.834 175.260 0.574 RESID 18 (Q): CA 55.815 55.815 56.714 -0.899 RESID 18 (Q): CB 29.330 29.330 27.510 1.820 RESID 18 (Q): H 8.312 8.312 8.158 0.154 RESID 19 (Q): N 122.017 122.017 118.818 3.199 RESID 19 (Q): HA 4.375 4.375 4.437 -0.062 RESID 19 (Q): C 175.785 175.785 176.371 -0.586 RESID 19 (Q): CA 55.805 55.805 56.800 -0.995 RESID 19 (Q): CB 29.620 29.620 29.441 0.179 RESID 19 (Q): H 8.523 8.523 8.388 0.135 RESID 20 (V): N 122.351 122.351 121.692 0.659 RESID 20 (V): HA 4.018 4.018 4.143 -0.125 RESID 20 (V): C 175.086 175.086 174.616 0.470 RESID 20 (V): CA 62.307 62.307 61.473 0.834 RESID 20 (V): CB 33.216 33.216 31.456 1.760 RESID 20 (V): H 8.348 8.348 7.690 0.658 RESID 21 (D): N 125.283 125.283 126.925 -1.642 RESID 21 (D): HA 4.726 4.726 4.794 -0.068 RESID 21 (D): C 177.381 177.381 177.454 -0.073 RESID 21 (D): CA 53.302 53.302 53.043 0.259 RESID 21 (D): CB 40.855 40.855 42.494 -1.639 RESID 21 (D): H 8.544 8.544 8.236 0.308 RESID 22 (L): N 126.531 126.531 126.287 0.244 RESID 22 (L): HA 4.066 4.066 4.064 0.002 RESID 22 (L): C 178.265 178.265 177.927 0.338 RESID 22 (L): CA 57.590 57.590 57.932 -0.342 RESID 22 (L): CB 42.148 42.148 41.036 1.112 RESID 22 (L): H 8.787 8.787 8.636 0.151 RESID 23 (A): N 120.452 120.452 120.207 0.245 RESID 23 (A): HA 4.194 4.194 4.737 -0.543 RESID 23 (A): C 178.142 178.142 179.665 -1.523 RESID 23 (A): CA 54.124 54.124 54.063 0.061 RESID 23 (A): CB 18.156 18.156 18.547 -0.391 RESID 23 (A): H 8.513 8.513 7.779 0.734 RESID 24 (S): N 111.063 111.063 114.076 -3.013 RESID 24 (S): HA 4.339 4.339 4.320 0.019 RESID 24 (S): C 174.286 174.286 176.023 -1.737 RESID 24 (S): CA 60.101 60.101 60.684 -0.583 RESID 24 (S): CB 63.638 63.638 63.367 0.271 RESID 24 (S): H 7.760 7.760 8.450 -0.690 RESID 25 (V): N 117.027 117.027 119.077 -2.050 RESID 25 (V): HA 4.326 4.326 3.971 0.355 RESID 25 (V): C 175.146 175.146 175.570 -0.424 RESID 25 (V): CA 62.787 62.787 63.668 -0.881 RESID 25 (V): CB 34.183 34.183 32.627 1.556 RESID 25 (V): H 7.313 7.313 7.760 -0.447 RESID 26 (L): N 121.654 121.654 121.449 0.205 RESID 26 (L): HA 4.463 4.463 4.631 -0.168 RESID 26 (L): C 173.820 173.820 175.471 -1.651 RESID 26 (L): CA 52.806 52.806 53.400 -0.594 RESID 26 (L): CB 39.543 39.543 42.390 -2.847 RESID 26 (L): H 8.334 8.334 8.057 0.277 RESID 27 (T): N 108.991 108.991 114.705 -5.714 RESID 27 (T): HA 4.633 4.633 4.878 -0.245 RESID 27 (T): C 173.967 173.967 174.031 -0.064 RESID 27 (T): CA 59.363 59.363 58.974 0.389 RESID 27 (T): CB 68.558 68.558 68.573 -0.015 RESID 27 (T): H 6.617 6.617 8.388 -1.771 RESID 28 (P): HA 3.716 3.716 3.609 0.107 RESID 28 (P): C 177.534 177.534 178.076 -0.542 RESID 28 (P): CA 66.107 66.107 65.474 0.633 RESID 28 (P): CB 31.698 31.698 31.155 0.543 RESID 29 (E): N 114.505 114.505 115.742 -1.237 RESID 29 (E): HA 3.848 3.848 4.137 -0.289 RESID 29 (E): C 178.609 178.609 178.602 0.007 RESID 29 (E): CA 59.848 59.848 58.883 0.965 RESID 29 (E): CB 29.137 29.137 28.253 0.884 RESID 29 (E): H 8.330 8.330 8.801 -0.471 RESID 30 (I): N 118.615 118.615 120.721 -2.106 RESID 30 (I): HA 3.818 3.818 3.834 -0.016 RESID 30 (I): C 177.209 177.209 177.449 -0.240 RESID 30 (I): CA 63.237 63.237 63.802 -0.565 RESID 30 (I): CB 38.696 38.696 38.108 0.588 RESID 30 (I): H 7.257 7.257 7.404 -0.147 RESID 31 (M): N 111.899 111.899 115.630 -3.731 RESID 31 (M): HA 4.534 4.534 4.310 0.224 RESID 31 (M): C 178.584 178.584 177.306 1.278 RESID 31 (M): CA 53.801 53.801 54.130 -0.329 RESID 31 (M): CB 30.620 30.620 31.313 -0.693 RESID 31 (M): H 8.206 8.206 7.598 0.608 RESID 32 (A): N 124.526 124.526 124.653 -0.127 RESID 32 (A): HA 4.092 4.092 4.195 -0.103 RESID 32 (A): C 175.174 175.174 176.365 -1.191 RESID 32 (A): CA 57.902 57.902 57.040 0.862 RESID 32 (A): CB 15.909 15.909 16.232 -0.323 RESID 32 (A): H 8.416 8.416 7.462 0.954 RESID 33 (P): HA 4.293 4.293 4.288 0.005 RESID 33 (P): C 178.002 178.002 177.096 0.906 RESID 33 (P): CA 65.300 65.300 65.082 0.218 RESID 33 (P): CB 31.202 31.202 31.215 -0.013 RESID 34 (I): N 116.007 116.007 117.573 -1.566 RESID 34 (I): HA 3.098 3.098 3.137 -0.039 RESID 34 (I): C 176.914 176.914 177.849 -0.935 RESID 34 (I): CA 64.231 64.231 64.478 -0.247 RESID 34 (I): CB 38.638 38.638 37.709 0.929 RESID 34 (I): H 6.426 6.426 7.415 -0.989 RESID 35 (L): N 113.851 113.851 118.503 -4.652 RESID 35 (L): HA 3.908 3.908 4.270 -0.362 RESID 35 (L): C 176.865 176.865 177.592 -0.727 RESID 35 (L): CA 56.152 56.152 56.118 0.034 RESID 35 (L): CB 42.046 42.046 41.252 0.794 RESID 35 (L): H 8.135 8.135 8.320 -0.185 RESID 36 (A): N 115.531 115.531 118.755 -3.224 RESID 36 (A): HA 4.010 4.010 4.256 -0.246 RESID 36 (A): C 176.497 176.497 176.977 -0.480 RESID 36 (A): CA 52.308 52.308 52.484 -0.176 RESID 36 (A): CB 19.114 19.114 19.383 -0.269 RESID 36 (A): H 7.340 7.340 7.360 -0.020 RESID 37 (N): N 119.135 119.135 117.848 1.287 RESID 37 (N): HA 4.594 4.594 4.771 -0.177 RESID 37 (N): C 175.613 175.613 175.966 -0.353 RESID 37 (N): CA 54.564 54.564 51.781 2.783 RESID 37 (N): CB 40.740 40.740 39.338 1.402 RESID 37 (N): H 7.208 7.208 7.674 -0.466 RESID 38 (A): N 130.194 130.194 130.721 -0.527 RESID 38 (A): HA 3.989 3.989 4.272 -0.283 RESID 38 (A): C 179.714 179.714 178.870 0.844 RESID 38 (A): CA 55.721 55.721 55.048 0.673 RESID 38 (A): CB 18.879 18.879 18.625 0.254 RESID 38 (A): H 9.169 9.169 8.926 0.243 RESID 39 (D): N 118.429 118.429 117.806 0.623 RESID 39 (D): HA 4.529 4.529 4.630 -0.101 RESID 39 (D): C 179.223 179.223 178.361 0.862 RESID 39 (D): CA 57.618 57.618 57.317 0.301 RESID 39 (D): CB 40.536 40.536 41.120 -0.584 RESID 39 (D): H 7.875 7.875 7.996 -0.121 RESID 40 (V): N 122.487 122.487 115.993 6.494 RESID 40 (V): HA 3.400 3.400 3.862 -0.462 RESID 40 (V): C 178.560 178.560 177.623 0.937 RESID 40 (V): CA 67.110 67.110 65.710 1.400 RESID 40 (V): CB 31.550 31.550 31.506 0.044 RESID 40 (V): H 8.553 8.553 7.694 0.859 RESID 41 (Q): N 117.346 117.346 120.459 -3.113 RESID 41 (Q): HA 3.679 3.679 3.992 -0.313 RESID 41 (Q): C 178.609 178.609 178.704 -0.095 RESID 41 (Q): CA 61.220 61.220 59.289 1.931 RESID 41 (Q): CB 26.851 26.851 28.349 -1.498 RESID 41 (Q): H 8.682 8.682 7.797 0.885 RESID 42 (E): N 117.437 117.437 119.709 -2.272 RESID 42 (E): HA 4.058 4.058 4.041 0.017 RESID 42 (E): C 178.683 178.683 179.616 -0.933 RESID 42 (E): CA 59.653 59.653 59.182 0.471 RESID 42 (E): CB 29.668 29.668 29.410 0.258 RESID 42 (E): H 7.746 7.746 8.621 -0.875 RESID 43 (R): N 115.123 115.123 118.439 -3.316 RESID 43 (R): HA 4.226 4.226 4.187 0.039 RESID 43 (R): C 176.890 176.890 178.034 -1.144 RESID 43 (R): CA 56.570 56.570 57.633 -1.063 RESID 43 (R): CB 30.047 30.047 29.826 0.221 RESID 43 (R): H 7.431 7.431 7.543 -0.112 RESID 44 (L): N 117.235 117.235 118.010 -0.775 RESID 44 (L): HA 4.442 4.442 4.457 -0.015 RESID 44 (L): C 177.528 177.528 178.629 -1.101 RESID 44 (L): CA 56.133 56.133 55.286 0.847 RESID 44 (L): CB 41.713 41.713 41.900 -0.187 RESID 44 (L): H 7.838 7.838 7.547 0.291 RESID 45 (L): N 118.929 118.929 121.559 -2.630 RESID 45 (L): HA 4.111 4.111 4.074 0.037 RESID 45 (L): C 175.956 175.956 176.816 -0.860 RESID 45 (L): CA 59.561 59.561 60.291 -0.730 RESID 45 (L): CB 40.081 40.081 38.987 1.094 RESID 45 (L): H 7.371 7.371 7.377 -0.006 RESID 46 (P): HA 4.218 4.218 4.159 0.059 RESID 46 (P): C 176.530 176.530 176.690 -0.160 RESID 46 (P): CA 65.055 65.055 64.498 0.557 RESID 46 (P): CB 30.885 30.885 30.993 -0.108 RESID 47 (Y): N 114.451 114.451 113.469 0.982 RESID 47 (Y): HA 4.403 4.403 4.633 -0.230 RESID 47 (Y): C 174.974 174.974 175.428 -0.454 RESID 47 (Y): CA 57.284 57.284 57.042 0.242 RESID 47 (Y): CB 38.288 38.288 39.038 -0.750 RESID 47 (Y): H 7.901 7.901 7.619 0.282 RESID 48 (L): N 124.290 124.290 124.600 -0.310 RESID 48 (L): HA 4.643 4.643 4.368 0.275 RESID 48 (L): C 175.097 175.097 175.271 -0.174 RESID 48 (L): CA 53.350 53.350 53.102 0.248 RESID 48 (L): CB 43.576 43.576 42.329 1.247 RESID 48 (L): H 7.524 7.524 7.245 0.279 RESID 49 (P): HA 4.412 4.412 4.599 -0.187 RESID 49 (P): C 176.351 176.351 175.945 0.406 RESID 49 (P): CA 62.669 62.669 62.593 0.076 RESID 49 (P): CB 32.153 32.153 32.602 -0.449 RESID 50 (S): N 115.906 115.906 118.556 -2.650 RESID 50 (S): HA 4.200 4.200 4.246 -0.046 RESID 50 (S): C 176.030 176.030 175.474 0.556 RESID 50 (S): CA 59.744 59.744 59.543 0.201 RESID 50 (S): CB 63.201 63.201 62.797 0.404 RESID 50 (S): H 8.388 8.388 8.515 -0.127 RESID 51 (G): N 113.882 113.882 112.787 1.095 RESID 51 (G): C 174.139 174.139 174.518 -0.379 RESID 51 (G): CA 45.354 45.354 45.045 0.309 RESID 51 (G): H 8.752 8.752 8.613 0.139 RESID 52 (E): N 119.796 119.796 121.803 -2.007 RESID 52 (E): HA 4.580 4.580 4.578 0.002 RESID 52 (E): C 175.171 175.171 175.503 -0.332 RESID 52 (E): CA 55.387 55.387 56.165 -0.778 RESID 52 (E): CB 31.070 31.070 30.708 0.362 RESID 52 (E): H 7.778 7.778 7.734 0.044 RESID 53 (S): N 114.056 114.056 115.010 -0.954 RESID 53 (S): HA 4.690 4.690 4.728 -0.038 RESID 53 (S): C 173.451 173.451 173.565 -0.114 RESID 53 (S): CA 57.553 57.553 57.285 0.268 RESID 53 (S): CB 65.558 65.558 65.654 -0.096 RESID 53 (S): H 8.476 8.476 8.287 0.189 RESID 54 (L): N 123.576 123.576 123.698 -0.122 RESID 54 (L): HA 4.688 4.688 4.634 0.054 RESID 54 (L): C 174.999 174.999 174.975 0.024 RESID 54 (L): CA 52.525 52.525 52.831 -0.306 RESID 54 (L): CB 42.576 42.576 41.712 0.864 RESID 54 (L): H 8.640 8.640 8.338 0.302 RESID 55 (P): HA 4.516 4.516 4.500 0.016 RESID 55 (P): C 175.771 175.771 177.353 -1.582 RESID 55 (P): CA 62.600 62.600 62.532 0.068 RESID 55 (P): CB 32.288 32.288 32.461 -0.173 RESID 56 (Q): N 117.006 117.006 120.251 -3.245 RESID 56 (Q): HA 4.459 4.459 4.213 0.246 RESID 56 (Q): C 176.325 176.325 176.262 0.063 RESID 56 (Q): CA 56.637 56.637 57.940 -1.303 RESID 56 (Q): CB 31.129 31.129 28.634 2.495 RESID 56 (Q): H 8.720 8.720 8.763 -0.043 RESID 57 (T): N 107.255 107.255 108.284 -1.029 RESID 57 (T): HA 4.735 4.735 4.579 0.156 RESID 57 (T): C 174.409 174.409 175.385 -0.976 RESID 57 (T): CA 59.681 59.681 59.598 0.083 RESID 57 (T): CB 72.075 72.075 71.365 0.710 RESID 57 (T): H 7.515 7.515 7.617 -0.102 RESID 58 (A): N 125.331 125.331 125.226 0.105 RESID 58 (A): HA 3.951 3.951 3.986 -0.035 RESID 58 (A): C 179.346 179.346 179.230 0.116 RESID 58 (A): CA 54.853 54.853 55.312 -0.459 RESID 58 (A): CB 17.836 17.836 18.261 -0.424 RESID 58 (A): H 8.976 8.976 8.816 0.160 RESID 59 (D): N 116.879 116.879 118.518 -1.639 RESID 59 (D): HA 4.315 4.315 4.334 -0.019 RESID 59 (D): C 177.921 177.921 179.084 -1.163 RESID 59 (D): CA 57.133 57.133 57.760 -0.627 RESID 59 (D): CB 41.049 41.049 40.264 0.785 RESID 59 (D): H 8.484 8.484 8.605 -0.121 RESID 60 (E): N 118.157 118.157 119.140 -0.983 RESID 60 (E): HA 4.146 4.146 4.285 -0.139 RESID 60 (E): C 179.567 179.567 179.249 0.318 RESID 60 (E): CA 58.737 58.737 58.383 0.354 RESID 60 (E): CB 30.733 30.733 29.228 1.505 RESID 60 (E): H 7.737 7.737 7.716 0.021 RESID 61 (I): N 120.988 120.988 120.730 0.258 RESID 61 (I): HA 3.654 3.654 3.682 -0.028 RESID 61 (I): C 175.907 175.907 177.980 -2.073 RESID 61 (I): CA 64.350 64.350 65.784 -1.434 RESID 61 (I): CB 37.263 37.263 37.619 -0.356 RESID 61 (I): H 7.948 7.948 8.062 -0.114 RESID 62 (Q): N 116.321 116.321 117.141 -0.820 RESID 62 (Q): HA 3.886 3.886 4.051 -0.165 RESID 62 (Q): C 177.135 177.135 177.438 -0.303 RESID 62 (Q): CA 58.441 58.441 57.780 0.661 RESID 62 (Q): CB 29.241 29.241 28.291 0.950 RESID 62 (Q): H 8.062 8.062 8.272 -0.210 RESID 63 (N): N 113.530 113.530 116.425 -2.895 RESID 63 (N): HA 4.837 4.837 4.608 0.229 RESID 63 (N): C 176.423 176.423 177.191 -0.768 RESID 63 (N): CA 54.726 54.726 55.325 -0.599 RESID 63 (N): CB 40.231 40.231 38.499 1.732 RESID 63 (N): H 8.157 8.157 8.228 -0.071 RESID 64 (T): N 112.828 112.828 116.546 -3.718 RESID 64 (T): HA 4.468 4.468 4.285 0.183 RESID 64 (T): C 174.900 174.900 175.250 -0.350 RESID 64 (T): CA 63.656 63.656 66.319 -2.663 RESID 64 (T): CB 70.069 70.069 69.388 0.681 RESID 64 (T): H 8.052 8.052 8.115 -0.063 RESID 65 (L): N 121.163 121.163 122.419 -1.256 RESID 65 (L): HA 4.452 4.452 4.750 -0.298 RESID 65 (L): C 177.970 177.970 176.480 1.490 RESID 65 (L): CA 55.758 55.758 53.385 2.373 RESID 65 (L): CB 41.971 41.971 39.378 2.593 RESID 65 (L): H 7.658 7.658 8.088 -0.430 RESID 68 (P): HA 4.271 4.271 4.234 0.037 RESID 68 (P): C 179.697 179.697 178.380 1.317 RESID 68 (P): CA 65.786 65.786 65.232 0.554 RESID 68 (P): CB 31.335 31.335 31.399 -0.064 RESID 69 (Q): N 117.154 117.154 117.226 -0.072 RESID 69 (Q): HA 4.195 4.195 4.359 -0.164 RESID 69 (Q): C 179.121 179.121 178.463 0.658 RESID 69 (Q): CA 58.598 58.598 58.811 -0.213 RESID 69 (Q): CB 29.159 29.159 27.836 1.323 RESID 69 (Q): H 7.567 7.567 7.989 -0.422 RESID 70 (F): N 123.399 123.399 120.259 3.140 RESID 70 (F): HA 4.164 4.164 4.169 -0.005 RESID 70 (F): C 176.816 176.816 177.020 -0.204 RESID 70 (F): CA 61.873 61.873 60.927 0.946 RESID 70 (F): CB 38.765 38.765 38.981 -0.216 RESID 70 (F): H 8.952 8.952 8.953 -0.001 RESID 71 (Q): N 117.543 117.543 116.697 0.846 RESID 71 (Q): HA 3.708 3.708 3.726 -0.018 RESID 71 (Q): C 179.444 179.444 177.635 1.809 RESID 71 (Q): CA 59.289 59.289 58.744 0.545 RESID 71 (Q): CB 27.736 27.736 28.477 -0.741 RESID 71 (Q): H 8.548 8.548 7.984 0.564 RESID 72 (Q): N 119.855 119.855 118.942 0.913 RESID 72 (Q): HA 4.146 4.146 4.039 0.107 RESID 72 (Q): C 178.830 178.830 178.222 0.608 RESID 72 (Q): CA 59.117 59.117 58.782 0.335 RESID 72 (Q): CB 28.608 28.608 28.375 0.234 RESID 72 (Q): H 7.924 7.924 7.386 0.538 RESID 73 (A): N 124.052 124.052 122.811 1.241 RESID 73 (A): HA 4.152 4.152 4.139 0.013 RESID 73 (A): C 179.616 179.616 179.671 -0.055 RESID 73 (A): CA 55.371 55.371 54.869 0.502 RESID 73 (A): CB 16.831 16.831 18.502 -1.671 RESID 73 (A): H 7.947 7.947 7.616 0.331 RESID 74 (L): N 117.950 117.950 118.373 -0.423 RESID 74 (L): HA 3.833 3.833 4.013 -0.180 RESID 74 (L): C 179.739 179.739 178.490 1.249 RESID 74 (L): CA 57.329 57.329 56.131 1.198 RESID 74 (L): CB 41.286 41.286 41.135 0.151 RESID 74 (L): H 8.414 8.414 8.261 0.153 RESID 75 (G): N 108.874 108.874 107.483 1.391 RESID 75 (G): C 176.939 176.939 175.751 1.188 RESID 75 (G): CA 47.108 47.108 47.275 -0.167 RESID 75 (G): H 8.131 8.131 7.803 0.328 RESID 76 (M): N 122.549 122.549 120.621 1.928 RESID 76 (M): HA 4.009 4.009 4.186 -0.177 RESID 76 (M): C 176.890 176.890 177.519 -0.629 RESID 76 (M): CA 59.240 59.240 58.712 0.528 RESID 76 (M): CB 33.773 33.773 32.292 1.481 RESID 76 (M): H 7.785 7.785 8.152 -0.367 RESID 77 (F): N 118.831 118.831 122.398 -3.567 RESID 77 (F): HA 3.748 3.748 4.054 -0.306 RESID 77 (F): C 175.883 175.883 176.839 -0.956 RESID 77 (F): CA 61.756 61.756 62.269 -0.513 RESID 77 (F): CB 39.119 39.119 39.048 0.071 RESID 77 (F): H 8.415 8.415 8.045 0.370 RESID 78 (S): N 114.446 114.446 115.783 -1.337 RESID 78 (S): HA 3.607 3.607 3.971 -0.364 RESID 78 (S): C 175.637 175.637 176.483 -0.846 RESID 78 (S): CA 61.685 61.685 62.586 -0.900 RESID 78 (S): CB 62.908 62.908 62.692 0.216 RESID 78 (S): H 8.789 8.789 8.412 0.377 RESID 79 (A): N 123.856 123.856 124.052 -0.196 RESID 79 (A): HA 3.880 3.880 3.723 0.157 RESID 79 (A): C 180.082 180.082 178.551 1.531 RESID 79 (A): CA 54.847 54.847 54.840 0.007 RESID 79 (A): CB 17.305 17.305 17.647 -0.342 RESID 79 (A): H 7.339 7.339 8.000 -0.661 RESID 80 (A): N 120.779 120.779 121.557 -0.778 RESID 80 (A): HA 3.889 3.889 3.789 0.100 RESID 80 (A): C 180.696 180.696 178.892 1.804 RESID 80 (A): CA 54.375 54.375 54.883 -0.508 RESID 80 (A): CB 18.152 18.152 18.249 -0.097 RESID 80 (A): H 7.615 7.615 7.637 -0.022 RESID 81 (L): N 122.379 122.379 119.844 2.535 RESID 81 (L): HA 3.652 3.652 3.689 -0.037 RESID 81 (L): C 180.942 180.942 179.195 1.747 RESID 81 (L): CA 57.263 57.263 57.549 -0.286 RESID 81 (L): CB 41.313 41.313 41.598 -0.285 RESID 81 (L): H 8.774 8.774 8.076 0.698 RESID 82 (A): N 122.212 122.212 118.635 3.577 RESID 82 (A): HA 4.329 4.329 4.226 0.103 RESID 82 (A): C 178.044 178.044 178.826 -0.782 RESID 82 (A): CA 54.089 54.089 54.372 -0.283 RESID 82 (A): CB 18.152 18.152 18.364 -0.212 RESID 82 (A): H 8.244 8.244 8.356 -0.112 RESID 83 (S): N 110.518 110.518 113.448 -2.930 RESID 83 (S): HA 4.447 4.447 4.434 0.013 RESID 83 (S): C 175.760 175.760 175.299 0.461 RESID 83 (S): CA 59.827 59.827 58.770 1.057 RESID 83 (S): CB 64.836 64.836 63.782 1.054 RESID 83 (S): H 7.375 7.375 7.222 0.153 RESID 84 (G): N 109.085 109.085 109.587 -0.502 RESID 84 (G): C 176.374 176.374 176.212 0.162 RESID 84 (G): CA 46.059 46.059 46.106 -0.047 RESID 84 (G): H 7.820 7.820 8.140 -0.320 RESID 85 (Q): N 116.221 116.221 120.375 -4.154 RESID 85 (Q): HA 4.237 4.237 4.060 0.177 RESID 85 (Q): C 176.693 176.693 176.662 0.031 RESID 85 (Q): CA 57.123 57.123 58.619 -1.496 RESID 85 (Q): CB 29.627 29.627 29.075 0.552 RESID 85 (Q): H 7.879 7.879 8.176 -0.297 RESID 86 (L): N 114.634 114.634 116.953 -2.319 RESID 86 (L): HA 4.436 4.436 4.467 -0.031 RESID 86 (L): C 177.855 177.855 177.031 0.824 RESID 86 (L): CA 54.567 54.567 53.161 1.406 RESID 86 (L): CB 42.206 42.206 41.811 0.395 RESID 86 (L): H 8.193 8.193 7.342 0.851 RESID 87 (G): N 107.332 107.332 109.044 -1.712 RESID 87 (G): C 173.746 173.746 173.935 -0.189 RESID 87 (G): CA 49.321 49.321 47.553 1.768 RESID 87 (G): H 7.674 7.674 7.394 0.280 RESID 88 (P): HA 4.450 4.450 4.300 0.150 RESID 88 (P): C 177.801 177.801 178.467 -0.666 RESID 88 (P): CA 64.842 64.842 65.154 -0.312 RESID 88 (P): CB 32.188 32.188 31.175 1.013 RESID 89 (L): N 114.355 114.355 117.201 -2.846 RESID 89 (L): HA 4.392 4.392 4.191 0.201 RESID 89 (L): C 178.461 178.461 179.074 -0.613 RESID 89 (L): CA 55.564 55.564 57.166 -1.602 RESID 89 (L): CB 42.794 42.794 41.317 1.477 RESID 89 (L): H 7.515 7.515 8.050 -0.535 RESID 90 (M): N 114.141 114.141 118.497 -4.356 RESID 90 (M): HA 4.957 4.957 4.695 0.262 RESID 90 (M): C 177.381 177.381 177.912 -0.531 RESID 90 (M): CA 55.778 55.778 55.931 -0.152 RESID 90 (M): CB 31.794 31.794 31.232 0.562 RESID 90 (M): H 7.795 7.795 8.059 -0.264 RESID 91 (C): N 116.330 116.330 117.655 -1.325 RESID 91 (C): HA 4.422 4.422 4.207 0.215 RESID 91 (C): C 175.932 175.932 176.896 -0.964 RESID 91 (C): CA 60.075 60.075 61.896 -1.821 RESID 91 (C): CB 27.156 27.156 27.846 -0.690 RESID 91 (C): H 8.027 8.027 7.808 0.219 RESID 92 (Q): N 118.006 118.006 120.092 -2.086 RESID 92 (Q): HA 4.364 4.364 4.055 0.309 RESID 92 (Q): C 175.932 175.932 176.314 -0.382 RESID 92 (Q): CA 56.673 56.673 57.559 -0.886 RESID 92 (Q): CB 28.813 28.813 27.810 1.003 RESID 92 (Q): H 7.385 7.385 7.744 -0.359 RESID 93 (F): N 116.985 116.985 118.352 -1.367 RESID 93 (F): HA 4.837 4.837 4.682 0.155 RESID 93 (F): C 175.465 175.465 175.966 -0.501 RESID 93 (F): CA 58.373 58.373 57.510 0.863 RESID 93 (F): CB 40.326 40.326 39.290 1.036 RESID 93 (F): H 7.549 7.549 7.418 0.131 RESID 94 (G): N 110.198 110.198 109.062 1.136 RESID 94 (G): C 174.728 174.728 174.900 -0.172 RESID 94 (G): CA 46.713 46.713 45.516 1.197 RESID 94 (G): H 8.394 8.394 7.644 0.750 RESID 95 (L): N 118.734 118.734 122.518 -3.784 RESID 95 (L): HA 4.481 4.481 4.543 -0.062 RESID 95 (L): C 173.992 173.992 175.624 -1.632 RESID 95 (L): CA 53.115 53.115 53.413 -0.298 RESID 95 (L): CB 40.183 40.183 42.142 -1.959 RESID 95 (L): H 8.007 8.007 7.504 0.503 RESID 96 (P): HA 4.501 4.501 4.332 0.169 RESID 96 (P): C 177.779 177.779 177.644 0.135 RESID 96 (P): CA 62.721 62.721 63.295 -0.574 RESID 96 (P): CB 32.309 32.309 32.344 -0.035 RESID 97 (A): N 128.262 128.262 126.031 2.231 RESID 97 (A): HA 4.014 4.014 4.033 -0.019 RESID 97 (A): C 180.402 180.402 179.499 0.903 RESID 97 (A): CA 55.863 55.863 55.363 0.500 RESID 97 (A): CB 18.112 18.112 19.038 -0.926 RESID 97 (A): H 9.103 9.103 8.632 0.471 RESID 98 (E): N 116.009 116.009 119.396 -3.387 RESID 98 (E): HA 4.074 4.074 4.017 0.057 RESID 98 (E): C 179.861 179.861 178.274 1.587 RESID 98 (E): CA 59.867 59.867 59.372 0.495 RESID 98 (E): CB 29.281 29.281 29.143 0.138 RESID 98 (E): H 9.711 9.711 8.562 1.149 RESID 99 (A): N 121.813 121.813 123.420 -1.607 RESID 99 (A): HA 4.001 4.001 4.151 -0.150 RESID 99 (A): C 178.535 178.535 179.499 -0.964 RESID 99 (A): CA 54.696 54.696 55.325 -0.629 RESID 99 (A): CB 18.322 18.322 18.386 -0.064 RESID 99 (A): H 7.652 7.652 7.266 0.386 RESID 100 (V): N 120.280 120.280 119.350 0.930 RESID 100 (V): HA 3.396 3.396 3.774 -0.378 RESID 100 (V): C 178.363 178.363 177.632 0.731 RESID 100 (V): CA 67.552 67.552 65.989 1.563 RESID 100 (V): CB 31.645 31.645 31.869 -0.223 RESID 100 (V): H 7.575 7.575 8.513 -0.938 RESID 101 (E): N 119.439 119.439 120.224 -0.785 RESID 101 (E): HA 4.195 4.195 4.043 0.152 RESID 101 (E): C 178.953 178.953 178.549 0.404 RESID 101 (E): CA 59.366 59.366 59.756 -0.390 RESID 101 (E): CB 29.160 29.160 29.674 -0.514 RESID 101 (E): H 8.321 8.321 8.399 -0.078 RESID 102 (A): N 120.423 120.423 122.020 -1.597 RESID 102 (A): HA 4.245 4.245 4.119 0.126 RESID 102 (A): C 180.156 180.156 179.548 0.608 RESID 102 (A): CA 55.210 55.210 55.125 0.085 RESID 102 (A): CB 18.152 18.152 18.189 -0.037 RESID 102 (A): H 7.558 7.558 8.431 -0.873 RESID 103 (A): N 119.493 119.493 120.755 -1.262 RESID 103 (A): HA 3.903 3.903 3.691 0.212 RESID 103 (A): C 180.328 180.328 179.238 1.090 RESID 103 (A): CA 54.802 54.802 55.053 -0.252 RESID 103 (A): CB 18.123 18.123 18.246 -0.123 RESID 103 (A): H 8.425 8.425 8.264 0.161 RESID 104 (N): N 119.350 119.350 115.575 3.775 RESID 104 (N): HA 4.583 4.583 4.473 0.110 RESID 104 (N): C 176.792 176.792 177.244 -0.452 RESID 104 (N): CA 56.005 56.005 55.698 0.307 RESID 104 (N): CB 38.334 38.334 38.757 -0.423 RESID 104 (N): H 8.401 8.401 7.785 0.616 RESID 105 (K): N 117.002 117.002 116.967 0.035 RESID 105 (K): HA 4.360 4.360 4.215 0.145 RESID 105 (K): C 176.718 176.718 177.738 -1.020 RESID 105 (K): CA 56.252 56.252 56.333 -0.081 RESID 105 (K): CB 33.310 33.310 32.807 0.503 RESID 105 (K): H 7.657 7.657 8.164 -0.507 RESID 106 (G): N 108.960 108.960 108.014 0.946 RESID 106 (G): C 173.034 173.034 173.620 -0.586 RESID 106 (G): CA 46.114 46.114 45.094 1.020 RESID 106 (G): H 7.737 7.737 7.915 -0.178 RESID 107 (D): N 118.849 118.849 121.165 -2.316 RESID 107 (D): HA 4.749 4.749 4.918 -0.169 RESID 107 (D): C 175.318 175.318 176.877 -1.559 RESID 107 (D): CA 52.259 52.259 52.668 -0.409 RESID 107 (D): CB 42.032 42.032 41.494 0.538 RESID 107 (D): H 7.790 7.790 8.294 -0.504 RESID 108 (V): N 125.282 125.282 123.241 2.041 RESID 108 (V): HA 3.483 3.483 4.046 -0.563 RESID 108 (V): C 177.209 177.209 177.072 0.137 RESID 108 (V): CA 66.569 66.569 65.068 1.501 RESID 108 (V): CB 32.054 32.054 31.978 0.076 RESID 108 (V): H 8.404 8.404 8.296 0.108 RESID 109 (E): N 120.548 120.548 121.549 -1.001 RESID 109 (E): HA 4.000 4.000 4.232 -0.232 RESID 109 (E): C 179.149 179.149 178.566 0.583 RESID 109 (E): CA 60.077 60.077 58.596 1.480 RESID 109 (E): CB 29.180 29.180 28.475 0.705 RESID 109 (E): H 8.308 8.308 8.231 0.077 RESID 110 (A): N 121.703 121.703 122.526 -0.823 RESID 110 (A): HA 4.088 4.088 4.136 -0.048 RESID 110 (A): C 180.402 180.402 179.338 1.064 RESID 110 (A): CA 54.343 54.343 54.897 -0.554 RESID 110 (A): CB 18.192 18.192 18.131 0.061 RESID 110 (A): H 8.186 8.186 9.029 -0.843 RESID 111 (F): N 122.282 122.282 120.355 1.927 RESID 111 (F): HA 3.808 3.808 4.082 -0.274 RESID 111 (F): C 175.613 175.613 176.901 -1.288 RESID 111 (F): CA 62.696 62.696 61.167 1.529 RESID 111 (F): CB 39.629 39.629 39.077 0.552 RESID 111 (F): H 8.368 8.368 7.795 0.573 RESID 112 (A): N 120.772 120.772 121.050 -0.278 RESID 112 (A): HA 3.758 3.758 3.820 -0.062 RESID 112 (A): C 179.297 179.297 179.183 0.114 RESID 112 (A): CA 55.634 55.634 55.441 0.193 RESID 112 (A): CB 18.156 18.156 18.026 0.130 RESID 112 (A): H 8.527 8.527 8.233 0.294 RESID 113 (K): N 116.702 116.702 118.828 -2.126 RESID 113 (K): HA 3.955 3.955 4.018 -0.063 RESID 113 (K): C 178.830 178.830 178.633 0.197 RESID 113 (K): CA 59.289 59.289 59.083 0.207 RESID 113 (K): CB 32.260 32.260 32.563 -0.304 RESID 113 (K): H 8.104 8.104 7.912 0.192 RESID 114 (A): N 120.004 120.004 121.681 -1.677 RESID 114 (A): HA 4.100 4.100 4.058 0.042 RESID 114 (A): C 179.714 179.714 179.823 -0.109 RESID 114 (A): CA 54.038 54.038 54.935 -0.897 RESID 114 (A): CB 18.533 18.533 18.402 0.131 RESID 114 (A): H 7.846 7.846 8.280 -0.434 RESID 115 (M): N 114.796 114.796 118.007 -3.211 RESID 115 (M): HA 4.413 4.413 3.865 0.548 RESID 115 (M): C 178.093 178.093 178.553 -0.460 RESID 115 (M): CA 54.660 54.660 59.342 -4.682 RESID 115 (M): CB 29.704 29.704 32.417 -2.713 RESID 115 (M): H 7.505 7.505 7.995 -0.490 RESID 116 (Q): N 120.694 120.694 118.144 2.550 RESID 116 (Q): HA 4.112 4.112 3.999 0.113 RESID 116 (Q): C 176.939 176.939 177.976 -1.037 RESID 116 (Q): CA 57.802 57.802 58.275 -0.473 RESID 116 (Q): CB 29.204 29.204 27.977 1.226 RESID 116 (Q): H 7.888 7.888 7.978 -0.090 RESID 117 (N): N 117.693 117.693 117.849 -0.156 RESID 117 (N): HA 4.647 4.647 4.641 0.006 RESID 117 (N): C 175.367 175.367 177.141 -1.774 RESID 117 (N): CA 53.878 53.878 55.492 -1.614 RESID 117 (N): CB 38.624 38.624 39.152 -0.528 RESID 117 (N): H 8.235 8.235 8.071 0.164 RESID 118 (N): N 118.439 118.439 118.138 0.301 RESID 118 (N): HA 4.716 4.716 4.662 0.054 RESID 118 (N): C 174.385 174.385 175.260 -0.875 RESID 118 (N): CA 53.760 53.760 53.928 -0.168 RESID 118 (N): CB 39.669 39.669 38.541 1.128 RESID 118 (N): H 7.934 7.934 8.391 -0.457 RESID 119 (A): N 123.366 123.366 120.302 3.064 RESID 119 (A): HA 4.324 4.324 4.360 -0.036 RESID 119 (A): C 177.234 177.234 177.137 0.097 RESID 119 (A): CA 52.573 52.573 52.189 0.384 RESID 119 (A): CB 19.199 19.199 18.885 0.314 RESID 119 (A): H 7.889 7.889 7.996 -0.107 RESID 120 (K): N 121.786 121.786 120.963 0.823 RESID 120 (K): HA 4.600 4.600 4.634 -0.034 RESID 120 (K): C 174.483 174.483 175.522 -1.039 RESID 120 (K): CA 54.155 54.155 52.643 1.512 RESID 120 (K): CB 32.545 32.545 32.671 -0.126 RESID 120 (K): H 8.212 8.212 7.378 0.834 RESID 121 (P): HA 4.423 4.423 4.422 0.001 RESID 121 (P): C 176.976 176.976 177.195 -0.219 RESID 121 (P): CA 63.133 63.133 63.673 -0.540 RESID 121 (P): CB 32.061 32.061 32.312 -0.251 RESID 122 (E): N 121.477 121.477 116.441 5.036 RESID 122 (E): HA 4.250 4.250 4.018 0.232 RESID 122 (E): C 176.423 176.423 176.299 0.124 RESID 122 (E): CA 56.702 56.702 58.381 -1.679 RESID 122 (E): CB 30.255 30.255 28.258 1.997 RESID 122 (E): H 8.624 8.624 8.799 -0.175 RESID 123 (Q): N 122.463 122.463 118.685 3.778 RESID 123 (Q): HA 4.360 4.360 4.614 -0.254 RESID 123 (Q): C 175.637 175.637 174.718 0.919 RESID 123 (Q): CA 55.728 55.728 55.112 0.616 RESID 123 (Q): CB 29.638 29.638 29.739 -0.101 RESID 123 (Q): H 8.476 8.476 8.054 0.422 RESID 124 (K): N 123.793 123.793 119.143 4.650 RESID 124 (K): HA 4.355 4.355 4.220 0.135 RESID 124 (K): C 176.497 176.497 176.984 -0.487 RESID 124 (K): CA 56.221 56.221 57.282 -1.061 RESID 124 (K): CB 33.133 33.133 32.657 0.476 RESID 124 (K): H 8.484 8.484 8.628 -0.144 RESID 125 (E): N 122.779 122.779 119.337 3.442 RESID 125 (E): HA 4.270 4.270 4.287 -0.017 RESID 125 (E): C 176.963 176.963 177.030 -0.067 RESID 125 (E): CA 56.769 56.769 56.322 0.447 RESID 125 (E): CB 30.225 30.225 29.817 0.408 RESID 125 (E): H 8.588 8.588 8.173 0.415 RESID 126 (G): N 110.231 110.231 113.746 -3.515 RESID 126 (G): C 173.844 173.844 173.914 -0.070 RESID 126 (G): CA 45.272 45.272 44.427 0.845 RESID 126 (G): H 8.502 8.502 8.687 -0.185 RESID 127 (D): N 120.753 120.753 122.887 -2.134 RESID 127 (D): HA 4.692 4.692 4.457 0.235 RESID 127 (D): C 176.718 176.718 176.622 0.096 RESID 127 (D): CA 54.349 54.349 55.516 -1.167 RESID 127 (D): CB 41.333 41.333 41.226 0.107 RESID 127 (D): H 8.285 8.285 7.830 0.455 RESID 128 (T): N 114.639 114.639 115.787 -1.148 RESID 128 (T): HA 4.312 4.312 4.334 -0.022 RESID 128 (T): C 174.704 174.704 174.284 0.420 RESID 128 (T): CA 62.087 62.087 62.539 -0.452 RESID 128 (T): CB 69.695 69.695 69.368 0.327 RESID 128 (T): H 8.192 8.192 8.106 0.086 RESID 129 (K): N 123.646 123.646 128.366 -4.720 RESID 129 (K): HA 4.358 4.358 4.319 0.039 RESID 129 (K): C 176.251 176.251 175.955 0.296 RESID 129 (K): CA 56.548 56.548 56.180 0.368 RESID 129 (K): CB 32.900 32.900 31.804 1.096 RESID 129 (K): H 8.363 8.363 8.638 -0.275 RESID 130 (D): N 121.474 121.474 122.577 -1.103 RESID 130 (D): HA 4.572 4.572 4.790 -0.218 RESID 130 (D): C 175.910 175.910 175.377 0.533 RESID 130 (D): CA 54.343 54.343 53.511 0.832 RESID 130 (D): CB 41.276 41.276 40.709 0.567 RESID 130 (D): H 8.368 8.368 8.271 0.097 RESID 131 (K): N 121.960 121.960 124.292 -2.332 RESID 131 (K): HA 4.309 4.309 4.375 -0.066 RESID 131 (K): C 176.423 176.423 176.902 -0.479 RESID 131 (K): CA 56.267 56.267 57.026 -0.759 RESID 131 (K): CB 33.002 33.002 33.675 -0.673 RESID 131 (K): H 8.180 8.180 8.682 -0.502 RESID 132 (K): N 123.479 123.479 115.408 8.071 RESID 132 (K): HA 4.347 4.347 4.102 0.245 RESID 132 (K): C 176.399 176.399 174.103 2.296 RESID 132 (K): CA 56.221 56.221 57.536 -1.315 RESID 132 (K): CB 32.979 32.979 30.840 2.139 RESID 132 (K): H 8.473 8.473 8.202 0.271 RESID 133 (D): N 121.882 121.882 120.891 0.991 RESID 133 (D): HA 4.597 4.597 4.745 -0.148 RESID 133 (D): C 176.234 176.234 175.478 0.756 RESID 133 (D): CA 54.766 54.766 53.764 1.002 RESID 133 (D): CB 41.095 41.095 42.302 -1.207 RESID 133 (D): H 8.434 8.434 8.114 0.320 RESID 134 (E): N 120.653 120.653 124.017 -3.364 RESID 134 (E): HA 4.304 4.304 4.344 -0.040 RESID 134 (E): C 176.448 176.448 175.928 0.520 RESID 134 (E): CA 56.717 56.717 55.679 1.038 RESID 134 (E): CB 30.281 30.281 28.212 2.069 RESID 134 (E): H 8.371 8.371 8.793 -0.422 RESID 135 (E): N 121.474 121.474 125.385 -3.911 RESID 135 (E): HA 4.309 4.309 4.385 -0.076 RESID 135 (E): C 176.521 176.521 176.366 0.155 RESID 135 (E): CA 56.648 56.648 56.026 0.622 RESID 135 (E): CB 30.298 30.298 28.869 1.429 RESID 135 (E): H 8.381 8.381 8.159 0.222 RESID 136 (E): N 122.057 122.057 125.430 -3.373 RESID 136 (E): HA 4.269 4.269 4.370 -0.101 RESID 136 (E): C 176.079 176.079 176.150 -0.071 RESID 136 (E): CA 56.562 56.562 55.258 1.304 RESID 136 (E): CB 30.563 30.563 30.376 0.187 RESID 136 (E): H 8.386 8.386 8.037 0.349 RESID 137 (D): N 121.857 121.857 120.985 0.872 RESID 137 (D): HA 4.609 4.609 4.662 -0.053 RESID 137 (D): C 176.251 176.251 175.382 0.869 RESID 137 (D): CA 54.317 54.317 54.000 0.317 RESID 137 (D): CB 41.101 41.101 40.624 0.477 RESID 137 (D): H 8.446 8.446 8.533 -0.087 RESID 138 (M): N 121.949 121.949 126.573 -4.624 RESID 138 (M): HA 4.529 4.529 4.717 -0.188 RESID 138 (M): C 176.262 176.262 175.540 0.722 RESID 138 (M): CA 55.436 55.436 54.706 0.730 RESID 138 (M): CB 32.717 32.717 32.090 0.627 RESID 138 (M): H 8.369 8.369 8.279 0.090 RESID 139 (S): N 117.507 117.507 121.310 -3.803 RESID 139 (S): HA 4.410 4.410 4.447 -0.037 RESID 139 (S): C 174.483 174.483 174.619 -0.136 RESID 139 (S): CA 58.694 58.694 59.919 -1.225 RESID 139 (S): CB 63.743 63.743 63.766 -0.023 RESID 139 (S): H 8.448 8.448 8.720 -0.272 RESID 140 (L): N 124.863 124.863 119.464 5.399 RESID 140 (L): HA 4.417 4.417 4.790 -0.373 RESID 140 (L): C 176.300 176.300 174.921 1.379 RESID 140 (L): CA 55.087 55.087 54.598 0.489 RESID 140 (L): CB 42.337 42.337 41.572 0.765 RESID 140 (L): H 8.322 8.322 7.671 0.651 N HA C CA CB H RESID 3 (A): -2.114 -0.304 1.323 0.825 -0.745 0.133 RESID 4 (I): 5.263 -0.191 1.511 0.383 -0.620 0.282 RESID 5 (L): 3.523 -0.172 1.523 0.974 -1.614 0.779 RESID 6 (A): -3.553 -0.314 1.369 1.325 -0.531 -0.188 RESID 7 (T): -6.357 -0.115 -1.150 -0.410 0.292 -0.488 RESID 8 (M): 2.719 -0.047 -0.083 -0.685 -0.448 0.147 RESID 9 (N): 1.011 -0.119 0.826 0.607 -0.088 0.366 RESID 10 (V): -0.641 -0.222 -0.232 1.048 -1.526 -0.431 RESID 11 (P): ----- -0.081 0.497 -0.527 -0.062 ----- RESID 12 (A): 4.471 -0.039 2.565 0.740 -0.835 0.790 RESID 13 (G): 3.569 ----- -0.255 1.072 ----- 0.195 RESID 14 (P): ----- -0.072 1.601 0.783 1.488 ----- RESID 15 (A): -2.390 -0.095 -0.014 0.743 -0.197 0.552 RESID 16 (G): -3.318 ----- -0.222 0.460 ----- -0.387 RESID 17 (G): -2.790 ----- 0.085 0.622 ----- -0.066 RESID 18 (Q): 4.254 0.333 0.574 -0.899 1.820 0.154 RESID 19 (Q): 3.199 -0.062 -0.586 -0.995 0.179 0.135 RESID 20 (V): 0.659 -0.125 0.470 0.834 1.760 0.658 RESID 21 (D): -1.642 -0.068 -0.073 0.259 -1.639 0.308 RESID 22 (L): 0.244 0.002 0.338 -0.342 1.112 0.151 RESID 23 (A): 0.245 -0.543 -1.523 0.061 -0.391 0.734 RESID 24 (S): -3.013 0.019 -1.737 -0.583 0.271 -0.690 RESID 25 (V): -2.050 0.355 -0.424 -0.881 1.556 -0.447 RESID 26 (L): 0.205 -0.168 -1.651 -0.594 -2.847 0.277 RESID 27 (T): -5.714 -0.245 -0.064 0.389 -0.015 -1.771 RESID 28 (P): ----- 0.107 -0.542 0.633 0.543 ----- RESID 29 (E): -1.237 -0.289 0.007 0.965 0.884 -0.471 RESID 30 (I): -2.106 -0.016 -0.240 -0.565 0.588 -0.147 RESID 31 (M): -3.731 0.224 1.278 -0.329 -0.693 0.608 RESID 32 (A): -0.127 -0.103 -1.191 0.862 -0.323 0.954 RESID 33 (P): ----- 0.005 0.906 0.218 -0.013 ----- RESID 34 (I): -1.566 -0.039 -0.935 -0.247 0.929 -0.989 RESID 35 (L): -4.652 -0.362 -0.727 0.034 0.794 -0.185 RESID 36 (A): -3.224 -0.246 -0.480 -0.176 -0.269 -0.020 RESID 37 (N): 1.287 -0.177 -0.353 2.783 1.402 -0.466 RESID 38 (A): -0.527 -0.283 0.844 0.673 0.254 0.243 RESID 39 (D): 0.623 -0.101 0.862 0.301 -0.584 -0.121 RESID 40 (V): 6.494 -0.462 0.937 1.400 0.044 0.859 RESID 41 (Q): -3.113 -0.313 -0.095 1.931 -1.498 0.885 RESID 42 (E): -2.272 0.017 -0.933 0.471 0.258 -0.875 RESID 43 (R): -3.316 0.039 -1.144 -1.063 0.221 -0.112 RESID 44 (L): -0.775 -0.015 -1.101 0.847 -0.187 0.291 RESID 45 (L): -2.630 0.037 -0.860 -0.730 1.094 -0.006 RESID 46 (P): ----- 0.059 -0.160 0.557 -0.108 ----- RESID 47 (Y): 0.982 -0.230 -0.454 0.242 -0.750 0.282 RESID 48 (L): -0.310 0.275 -0.174 0.248 1.247 0.279 RESID 49 (P): ----- -0.187 0.406 0.076 -0.449 ----- RESID 50 (S): -2.650 -0.046 0.556 0.201 0.404 -0.127 RESID 51 (G): 1.095 ----- -0.379 0.309 ----- 0.139 RESID 52 (E): -2.007 0.002 -0.332 -0.778 0.362 0.044 RESID 53 (S): -0.954 -0.038 -0.114 0.268 -0.096 0.189 RESID 54 (L): -0.122 0.054 0.024 -0.306 0.864 0.302 RESID 55 (P): ----- 0.016 -1.582 0.068 -0.173 ----- RESID 56 (Q): -3.245 0.246 0.063 -1.303 2.495 -0.043 RESID 57 (T): -1.029 0.156 -0.976 0.083 0.710 -0.102 RESID 58 (A): 0.105 -0.035 0.116 -0.459 -0.424 0.160 RESID 59 (D): -1.639 -0.019 -1.163 -0.627 0.785 -0.121 RESID 60 (E): -0.983 -0.139 0.318 0.354 1.505 0.021 RESID 61 (I): 0.258 -0.028 -2.073 -1.434 -0.356 -0.114 RESID 62 (Q): -0.820 -0.165 -0.303 0.661 0.950 -0.210 RESID 63 (N): -2.895 0.229 -0.768 -0.599 1.732 -0.071 RESID 64 (T): -3.718 0.183 -0.350 -2.663 0.681 -0.063 RESID 65 (L): -1.256 -0.298 1.490 2.373 2.593 -0.430 RESID 68 (P): ----- 0.037 1.317 0.554 -0.064 ----- RESID 69 (Q): -0.072 -0.164 0.658 -0.213 1.323 -0.422 RESID 70 (F): 3.140 -0.005 -0.204 0.946 -0.216 -0.001 RESID 71 (Q): 0.846 -0.018 1.809 0.545 -0.741 0.564 RESID 72 (Q): 0.913 0.107 0.608 0.335 0.234 0.538 RESID 73 (A): 1.241 0.013 -0.055 0.502 -1.671 0.331 RESID 74 (L): -0.423 -0.180 1.249 1.198 0.151 0.153 RESID 75 (G): 1.391 ----- 1.188 -0.167 ----- 0.328 RESID 76 (M): 1.928 -0.177 -0.629 0.528 1.481 -0.367 RESID 77 (F): -3.567 -0.306 -0.956 -0.513 0.071 0.370 RESID 78 (S): -1.337 -0.364 -0.846 -0.900 0.216 0.377 RESID 79 (A): -0.196 0.157 1.531 0.007 -0.342 -0.661 RESID 80 (A): -0.778 0.100 1.804 -0.508 -0.097 -0.022 RESID 81 (L): 2.535 -0.037 1.747 -0.286 -0.285 0.698 RESID 82 (A): 3.577 0.103 -0.782 -0.283 -0.212 -0.112 RESID 83 (S): -2.930 0.013 0.461 1.057 1.054 0.153 RESID 84 (G): -0.502 ----- 0.162 -0.047 ----- -0.320 RESID 85 (Q): -4.154 0.177 0.031 -1.496 0.552 -0.297 RESID 86 (L): -2.319 -0.031 0.824 1.406 0.395 0.851 RESID 87 (G): -1.712 ----- -0.189 1.768 ----- 0.280 RESID 88 (P): ----- 0.150 -0.666 -0.312 1.013 ----- RESID 89 (L): -2.846 0.201 -0.613 -1.602 1.477 -0.535 RESID 90 (M): -4.356 0.262 -0.531 -0.152 0.562 -0.264 RESID 91 (C): -1.325 0.215 -0.964 -1.821 -0.690 0.219 RESID 92 (Q): -2.086 0.309 -0.382 -0.886 1.003 -0.359 RESID 93 (F): -1.367 0.155 -0.501 0.863 1.036 0.131 RESID 94 (G): 1.136 ----- -0.172 1.197 ----- 0.750 RESID 95 (L): -3.784 -0.062 -1.632 -0.298 -1.959 0.503 RESID 96 (P): ----- 0.169 0.135 -0.574 -0.035 ----- RESID 97 (A): 2.231 -0.019 0.903 0.500 -0.926 0.471 RESID 98 (E): -3.387 0.057 1.587 0.495 0.138 1.149 RESID 99 (A): -1.607 -0.150 -0.964 -0.629 -0.064 0.386 RESID 100 (V): 0.930 -0.378 0.731 1.563 -0.223 -0.938 RESID 101 (E): -0.785 0.152 0.404 -0.390 -0.514 -0.078 RESID 102 (A): -1.597 0.126 0.608 0.085 -0.037 -0.873 RESID 103 (A): -1.262 0.212 1.090 -0.252 -0.123 0.161 RESID 104 (N): 3.775 0.110 -0.452 0.307 -0.423 0.616 RESID 105 (K): 0.035 0.145 -1.020 -0.081 0.503 -0.507 RESID 106 (G): 0.946 ----- -0.586 1.020 ----- -0.178 RESID 107 (D): -2.316 -0.169 -1.559 -0.409 0.538 -0.504 RESID 108 (V): 2.041 -0.563 0.137 1.501 0.076 0.108 RESID 109 (E): -1.001 -0.232 0.583 1.480 0.705 0.077 RESID 110 (A): -0.823 -0.048 1.064 -0.554 0.061 -0.843 RESID 111 (F): 1.927 -0.274 -1.288 1.529 0.552 0.573 RESID 112 (A): -0.278 -0.062 0.114 0.193 0.130 0.294 RESID 113 (K): -2.126 -0.063 0.197 0.207 -0.304 0.192 RESID 114 (A): -1.677 0.042 -0.109 -0.897 0.131 -0.434 RESID 115 (M): -3.211 0.548 -0.460 -4.682 -2.713 -0.490 RESID 116 (Q): 2.550 0.113 -1.037 -0.473 1.226 -0.090 RESID 117 (N): -0.156 0.006 -1.774 -1.614 -0.528 0.164 RESID 118 (N): 0.301 0.054 -0.875 -0.168 1.128 -0.457 RESID 119 (A): 3.064 -0.036 0.097 0.384 0.314 -0.107 RESID 120 (K): 0.823 -0.034 -1.039 1.512 -0.126 0.834 RESID 121 (P): ----- 0.001 -0.219 -0.540 -0.251 ----- RESID 122 (E): 5.036 0.232 0.124 -1.679 1.997 -0.175 RESID 123 (Q): 3.778 -0.254 0.919 0.616 -0.101 0.422 RESID 124 (K): 4.650 0.135 -0.487 -1.061 0.476 -0.144 RESID 125 (E): 3.442 -0.017 -0.067 0.447 0.408 0.415 RESID 126 (G): -3.515 ----- -0.070 0.845 ----- -0.185 RESID 127 (D): -2.134 0.235 0.096 -1.167 0.107 0.455 RESID 128 (T): -1.148 -0.022 0.420 -0.452 0.327 0.086 RESID 129 (K): -4.720 0.039 0.296 0.368 1.096 -0.275 RESID 130 (D): -1.103 -0.218 0.533 0.832 0.567 0.097 RESID 131 (K): -2.332 -0.066 -0.479 -0.759 -0.673 -0.502 RESID 132 (K): 8.071 0.245 2.296 -1.315 2.139 0.271 RESID 133 (D): 0.991 -0.148 0.756 1.002 -1.207 0.320 RESID 134 (E): -3.364 -0.040 0.520 1.038 2.069 -0.422 RESID 135 (E): -3.911 -0.076 0.155 0.622 1.429 0.222 RESID 136 (E): -3.373 -0.101 -0.071 1.304 0.187 0.349 RESID 137 (D): 0.872 -0.053 0.869 0.317 0.477 -0.087 RESID 138 (M): -4.624 -0.188 0.722 0.730 0.627 0.090 RESID 139 (S): -3.803 -0.037 -0.136 -1.225 -0.023 -0.272 RESID 140 (L): 5.399 -0.373 1.379 0.489 0.765 0.651 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 125 Average Difference: 0.518 +/- 2.711 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 147 Average Difference: -0.003 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.909 ppm Count: 137 Average Difference: -0.031 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 137 Average Difference: -0.089 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 127 Average Difference: -0.210 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 125 Average Difference: -0.044 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.819 -0.058 RESID 2 (N): C 174.709 174.709 175.954 -1.245 RESID 2 (N): CA 53.175 53.175 53.492 -0.317 RESID 2 (N): CB 38.867 38.867 39.231 -0.364 RESID 3 (A): N 124.754 124.754 122.106 2.648 RESID 3 (A): HA 4.324 4.324 3.947 0.377 RESID 3 (A): C 177.470 177.470 177.633 -0.163 RESID 3 (A): CA 52.663 52.663 53.723 -1.060 RESID 3 (A): CB 19.151 19.151 17.581 1.570 RESID 3 (A): H 8.386 8.386 8.431 -0.045 RESID 4 (I): N 120.292 120.292 118.748 1.544 RESID 4 (I): HA 4.113 4.113 4.171 -0.058 RESID 4 (I): C 176.178 176.178 176.249 -0.071 RESID 4 (I): CA 61.180 61.180 61.028 0.152 RESID 4 (I): CB 38.334 38.334 38.845 -0.511 RESID 4 (I): H 8.148 8.148 7.836 0.312 RESID 5 (L): N 126.295 126.295 122.776 3.519 RESID 5 (L): HA 4.383 4.383 4.463 -0.080 RESID 5 (L): C 176.963 176.963 178.361 -1.398 RESID 5 (L): CA 55.147 55.147 55.052 0.095 RESID 5 (L): CB 42.287 42.287 41.934 0.353 RESID 5 (L): H 8.244 8.244 8.582 -0.338 RESID 6 (A): N 124.823 124.823 120.971 3.852 RESID 6 (A): HA 4.375 4.375 3.973 0.402 RESID 6 (A): C 177.810 177.810 177.556 0.254 RESID 6 (A): CA 52.604 52.604 54.322 -1.718 RESID 6 (A): CB 19.279 19.279 17.453 1.826 RESID 6 (A): H 8.292 8.292 8.203 0.089 RESID 7 (T): N 112.380 112.380 110.888 1.492 RESID 7 (T): HA 4.326 4.326 3.901 0.425 RESID 7 (T): C 174.508 174.508 174.768 -0.260 RESID 7 (T): CA 61.742 61.742 63.767 -2.025 RESID 7 (T): CB 69.804 69.804 67.781 2.023 RESID 7 (T): H 8.009 8.009 8.174 -0.165 RESID 8 (M): N 122.058 122.058 119.447 2.611 RESID 8 (M): HA 4.529 4.529 4.554 -0.025 RESID 8 (M): C 175.564 175.564 175.610 -0.046 RESID 8 (M): CA 55.501 55.501 55.242 0.259 RESID 8 (M): CB 33.045 33.045 33.253 -0.208 RESID 8 (M): H 8.274 8.274 8.024 0.250 RESID 9 (N): N 120.173 120.173 115.126 5.047 RESID 9 (N): HA 4.723 4.723 4.387 0.336 RESID 9 (N): C 174.505 174.505 173.886 0.619 RESID 9 (N): CA 53.376 53.376 54.330 -0.953 RESID 9 (N): CB 38.973 38.973 36.550 2.424 RESID 9 (N): H 8.463 8.463 8.658 -0.195 RESID 10 (V): N 121.649 121.649 118.799 2.850 RESID 10 (V): HA 4.427 4.427 4.320 0.107 RESID 10 (V): C 174.237 174.237 175.080 -0.843 RESID 10 (V): CA 59.809 59.809 58.778 1.031 RESID 10 (V): CB 32.642 32.642 34.113 -1.471 RESID 10 (V): H 8.124 8.124 7.616 0.508 RESID 11 (P): HA 4.411 4.411 4.390 0.021 RESID 11 (P): C 176.429 176.429 176.573 -0.144 RESID 11 (P): CA 63.129 63.129 63.473 -0.344 RESID 11 (P): CB 32.099 32.099 31.870 0.229 RESID 12 (A): N 124.526 124.526 122.135 2.391 RESID 12 (A): HA 4.364 4.364 4.174 0.190 RESID 12 (A): C 177.884 177.884 176.468 1.416 RESID 12 (A): CA 52.258 52.258 52.325 -0.067 RESID 12 (A): CB 19.434 19.434 18.543 0.891 RESID 12 (A): H 8.416 8.416 7.976 0.440 RESID 13 (G): N 108.168 108.168 108.319 -0.151 RESID 13 (G): C 171.855 171.855 173.388 -1.533 RESID 13 (G): CA 44.542 44.542 44.078 0.464 RESID 13 (G): H 8.207 8.207 8.222 -0.015 RESID 14 (P): HA 4.424 4.424 4.306 0.118 RESID 14 (P): C 177.176 177.176 177.254 -0.078 RESID 14 (P): CA 63.197 63.197 63.267 -0.070 RESID 14 (P): CB 32.086 32.086 32.197 -0.111 RESID 15 (A): N 124.413 124.413 120.301 4.112 RESID 15 (A): HA 4.350 4.350 4.068 0.282 RESID 15 (A): C 178.388 178.388 176.790 1.598 RESID 15 (A): CA 52.684 52.684 52.693 -0.009 RESID 15 (A): CB 19.033 19.033 18.552 0.481 RESID 15 (A): H 8.519 8.519 7.797 0.722 RESID 16 (G): N 108.200 108.200 107.219 0.981 RESID 16 (G): C 174.753 174.753 173.606 1.147 RESID 16 (G): CA 45.374 45.374 45.357 0.017 RESID 16 (G): H 8.379 8.379 8.553 -0.174 RESID 17 (G): N 108.480 108.480 109.702 -1.222 RESID 17 (G): C 174.065 174.065 174.346 -0.281 RESID 17 (G): CA 45.173 45.173 44.503 0.670 RESID 17 (G): H 8.248 8.248 8.148 0.100 RESID 18 (Q): N 119.688 119.688 121.074 -1.386 RESID 18 (Q): HA 4.340 4.340 4.311 0.029 RESID 18 (Q): C 175.834 175.834 175.201 0.633 RESID 18 (Q): CA 55.815 55.815 55.344 0.471 RESID 18 (Q): CB 29.330 29.330 28.099 1.230 RESID 18 (Q): H 8.312 8.312 8.477 -0.165 RESID 19 (Q): N 122.017 122.017 122.177 -0.160 RESID 19 (Q): HA 4.375 4.375 4.317 0.058 RESID 19 (Q): C 175.785 175.785 175.765 0.020 RESID 19 (Q): CA 55.805 55.805 55.155 0.650 RESID 19 (Q): CB 29.620 29.620 30.344 -0.724 RESID 19 (Q): H 8.523 8.523 7.814 0.709 RESID 20 (V): N 122.351 122.351 121.552 0.799 RESID 20 (V): HA 4.018 4.018 3.977 0.042 RESID 20 (V): C 175.086 175.086 175.610 -0.524 RESID 20 (V): CA 62.307 62.307 63.322 -1.015 RESID 20 (V): CB 33.216 33.216 30.992 2.224 RESID 20 (V): H 8.348 8.348 8.494 -0.146 RESID 21 (D): N 125.283 125.283 127.128 -1.845 RESID 21 (D): HA 4.726 4.726 4.638 0.088 RESID 21 (D): C 177.381 177.381 177.147 0.234 RESID 21 (D): CA 53.302 53.302 53.522 -0.220 RESID 21 (D): CB 40.855 40.855 43.173 -2.318 RESID 21 (D): H 8.544 8.544 8.394 0.150 RESID 22 (L): N 126.531 126.531 124.535 1.996 RESID 22 (L): HA 4.066 4.066 4.125 -0.059 RESID 22 (L): C 178.265 178.265 177.954 0.311 RESID 22 (L): CA 57.590 57.590 57.706 -0.116 RESID 22 (L): CB 42.148 42.148 41.030 1.118 RESID 22 (L): H 8.787 8.787 8.639 0.148 RESID 23 (A): N 120.452 120.452 120.825 -0.373 RESID 23 (A): HA 4.194 4.194 4.844 -0.650 RESID 23 (A): C 178.142 178.142 179.672 -1.530 RESID 23 (A): CA 54.124 54.124 53.874 0.250 RESID 23 (A): CB 18.156 18.156 18.685 -0.529 RESID 23 (A): H 8.513 8.513 8.340 0.173 RESID 24 (S): N 111.063 111.063 113.777 -2.714 RESID 24 (S): HA 4.339 4.339 4.307 0.032 RESID 24 (S): C 174.286 174.286 175.819 -1.533 RESID 24 (S): CA 60.101 60.101 60.583 -0.482 RESID 24 (S): CB 63.638 63.638 63.197 0.441 RESID 24 (S): H 7.760 7.760 8.699 -0.939 RESID 25 (V): N 117.027 117.027 118.139 -1.112 RESID 25 (V): HA 4.326 4.326 4.090 0.236 RESID 25 (V): C 175.146 175.146 175.622 -0.476 RESID 25 (V): CA 62.787 62.787 63.010 -0.223 RESID 25 (V): CB 34.183 34.183 32.945 1.238 RESID 25 (V): H 7.313 7.313 7.441 -0.128 RESID 26 (L): N 121.654 121.654 121.709 -0.055 RESID 26 (L): HA 4.463 4.463 4.645 -0.182 RESID 26 (L): C 173.820 173.820 175.550 -1.730 RESID 26 (L): CA 52.806 52.806 53.574 -0.768 RESID 26 (L): CB 39.543 39.543 41.334 -1.791 RESID 26 (L): H 8.334 8.334 8.262 0.072 RESID 27 (T): N 108.991 108.991 115.134 -6.143 RESID 27 (T): HA 4.633 4.633 4.814 -0.181 RESID 27 (T): C 173.967 173.967 173.992 -0.025 RESID 27 (T): CA 59.363 59.363 59.140 0.223 RESID 27 (T): CB 68.558 68.558 68.665 -0.107 RESID 27 (T): H 6.617 6.617 8.070 -1.453 RESID 28 (P): HA 3.716 3.716 3.796 -0.080 RESID 28 (P): C 177.534 177.534 178.145 -0.611 RESID 28 (P): CA 66.107 66.107 65.406 0.701 RESID 28 (P): CB 31.698 31.698 31.273 0.424 RESID 29 (E): N 114.505 114.505 115.495 -0.990 RESID 29 (E): HA 3.848 3.848 4.205 -0.357 RESID 29 (E): C 178.609 178.609 177.531 1.078 RESID 29 (E): CA 59.848 59.848 58.538 1.310 RESID 29 (E): CB 29.137 29.137 28.751 0.386 RESID 29 (E): H 8.330 8.330 8.739 -0.409 RESID 30 (I): N 118.615 118.615 118.473 0.142 RESID 30 (I): HA 3.818 3.818 3.932 -0.114 RESID 30 (I): C 177.209 177.209 177.412 -0.203 RESID 30 (I): CA 63.237 63.237 63.246 -0.009 RESID 30 (I): CB 38.696 38.696 38.580 0.117 RESID 30 (I): H 7.257 7.257 7.442 -0.185 RESID 31 (M): N 111.899 111.899 117.199 -5.300 RESID 31 (M): HA 4.534 4.534 4.208 0.326 RESID 31 (M): C 178.584 178.584 177.614 0.970 RESID 31 (M): CA 53.801 53.801 54.881 -1.080 RESID 31 (M): CB 30.620 30.620 31.108 -0.488 RESID 31 (M): H 8.206 8.206 7.771 0.435 RESID 32 (A): N 124.526 124.526 124.453 0.073 RESID 32 (A): HA 4.092 4.092 4.131 -0.039 RESID 32 (A): C 175.174 175.174 176.463 -1.289 RESID 32 (A): CA 57.902 57.902 56.961 0.941 RESID 32 (A): CB 15.909 15.909 16.084 -0.175 RESID 32 (A): H 8.416 8.416 7.852 0.564 RESID 33 (P): HA 4.293 4.293 4.253 0.040 RESID 33 (P): C 178.002 178.002 177.314 0.688 RESID 33 (P): CA 65.300 65.300 65.102 0.198 RESID 33 (P): CB 31.202 31.202 31.304 -0.102 RESID 34 (I): N 116.007 116.007 116.941 -0.934 RESID 34 (I): HA 3.098 3.098 2.892 0.206 RESID 34 (I): C 176.914 176.914 177.856 -0.942 RESID 34 (I): CA 64.231 64.231 64.372 -0.141 RESID 34 (I): CB 38.638 38.638 37.695 0.943 RESID 34 (I): H 6.426 6.426 7.024 -0.598 RESID 35 (L): N 113.851 113.851 118.980 -5.129 RESID 35 (L): HA 3.908 3.908 4.277 -0.369 RESID 35 (L): C 176.865 176.865 177.773 -0.908 RESID 35 (L): CA 56.152 56.152 56.318 -0.166 RESID 35 (L): CB 42.046 42.046 41.125 0.921 RESID 35 (L): H 8.135 8.135 8.339 -0.204 RESID 36 (A): N 115.531 115.531 118.789 -3.258 RESID 36 (A): HA 4.010 4.010 4.337 -0.327 RESID 36 (A): C 176.497 176.497 177.018 -0.521 RESID 36 (A): CA 52.308 52.308 52.730 -0.422 RESID 36 (A): CB 19.114 19.114 19.299 -0.185 RESID 36 (A): H 7.340 7.340 7.307 0.033 RESID 37 (N): N 119.135 119.135 118.149 0.986 RESID 37 (N): HA 4.594 4.594 4.833 -0.239 RESID 37 (N): C 175.613 175.613 175.665 -0.052 RESID 37 (N): CA 54.564 54.564 52.472 2.092 RESID 37 (N): CB 40.740 40.740 39.878 0.862 RESID 37 (N): H 7.208 7.208 7.646 -0.438 RESID 38 (A): N 130.194 130.194 129.100 1.094 RESID 38 (A): HA 3.989 3.989 4.239 -0.250 RESID 38 (A): C 179.714 179.714 178.716 0.998 RESID 38 (A): CA 55.721 55.721 54.661 1.060 RESID 38 (A): CB 18.879 18.879 18.853 0.026 RESID 38 (A): H 9.169 9.169 9.003 0.166 RESID 39 (D): N 118.429 118.429 118.180 0.249 RESID 39 (D): HA 4.529 4.529 4.496 0.033 RESID 39 (D): C 179.223 179.223 178.156 1.067 RESID 39 (D): CA 57.618 57.618 57.073 0.545 RESID 39 (D): CB 40.536 40.536 41.188 -0.652 RESID 39 (D): H 7.875 7.875 8.767 -0.892 RESID 40 (V): N 122.487 122.487 116.310 6.177 RESID 40 (V): HA 3.400 3.400 3.736 -0.336 RESID 40 (V): C 178.560 178.560 177.622 0.938 RESID 40 (V): CA 67.110 67.110 65.608 1.502 RESID 40 (V): CB 31.550 31.550 31.894 -0.344 RESID 40 (V): H 8.553 8.553 7.392 1.161 RESID 41 (Q): N 117.346 117.346 119.318 -1.972 RESID 41 (Q): HA 3.679 3.679 3.986 -0.307 RESID 41 (Q): C 178.609 178.609 178.513 0.096 RESID 41 (Q): CA 61.220 61.220 59.109 2.111 RESID 41 (Q): CB 26.851 26.851 28.360 -1.508 RESID 41 (Q): H 8.682 8.682 7.723 0.959 RESID 42 (E): N 117.437 117.437 119.088 -1.651 RESID 42 (E): HA 4.058 4.058 4.106 -0.048 RESID 42 (E): C 178.683 178.683 178.904 -0.221 RESID 42 (E): CA 59.653 59.653 59.308 0.345 RESID 42 (E): CB 29.668 29.668 29.547 0.121 RESID 42 (E): H 7.746 7.746 7.873 -0.127 RESID 43 (R): N 115.123 115.123 116.574 -1.451 RESID 43 (R): HA 4.226 4.226 4.180 0.046 RESID 43 (R): C 176.890 176.890 177.739 -0.849 RESID 43 (R): CA 56.570 56.570 57.524 -0.954 RESID 43 (R): CB 30.047 30.047 30.002 0.045 RESID 43 (R): H 7.431 7.431 7.516 -0.085 RESID 44 (L): N 117.235 117.235 118.749 -1.514 RESID 44 (L): HA 4.442 4.442 4.420 0.022 RESID 44 (L): C 177.528 177.528 178.827 -1.299 RESID 44 (L): CA 56.133 56.133 55.567 0.566 RESID 44 (L): CB 41.713 41.713 41.832 -0.119 RESID 44 (L): H 7.838 7.838 7.484 0.354 RESID 45 (L): N 118.929 118.929 121.595 -2.666 RESID 45 (L): HA 4.111 4.111 4.061 0.050 RESID 45 (L): C 175.956 175.956 176.952 -0.996 RESID 45 (L): CA 59.561 59.561 60.252 -0.691 RESID 45 (L): CB 40.081 40.081 38.977 1.104 RESID 45 (L): H 7.371 7.371 7.604 -0.233 RESID 46 (P): HA 4.218 4.218 4.118 0.100 RESID 46 (P): C 176.530 176.530 176.675 -0.145 RESID 46 (P): CA 65.055 65.055 64.642 0.413 RESID 46 (P): CB 30.885 30.885 30.960 -0.075 RESID 47 (Y): N 114.451 114.451 112.930 1.521 RESID 47 (Y): HA 4.403 4.403 4.623 -0.220 RESID 47 (Y): C 174.974 174.974 175.507 -0.533 RESID 47 (Y): CA 57.284 57.284 56.954 0.330 RESID 47 (Y): CB 38.288 38.288 38.570 -0.282 RESID 47 (Y): H 7.901 7.901 7.447 0.454 RESID 48 (L): N 124.290 124.290 124.754 -0.464 RESID 48 (L): HA 4.643 4.643 4.370 0.273 RESID 48 (L): C 175.097 175.097 175.177 -0.080 RESID 48 (L): CA 53.350 53.350 52.960 0.390 RESID 48 (L): CB 43.576 43.576 42.311 1.265 RESID 48 (L): H 7.524 7.524 7.278 0.246 RESID 49 (P): HA 4.412 4.412 4.537 -0.125 RESID 49 (P): C 176.351 176.351 176.472 -0.121 RESID 49 (P): CA 62.669 62.669 62.309 0.360 RESID 49 (P): CB 32.153 32.153 32.478 -0.325 RESID 50 (S): N 115.906 115.906 119.276 -3.370 RESID 50 (S): HA 4.200 4.200 4.239 -0.039 RESID 50 (S): C 176.030 176.030 175.914 0.116 RESID 50 (S): CA 59.744 59.744 60.575 -0.831 RESID 50 (S): CB 63.201 63.201 63.105 0.097 RESID 50 (S): H 8.388 8.388 8.504 -0.116 RESID 51 (G): N 113.882 113.882 114.863 -0.981 RESID 51 (G): C 174.139 174.139 174.605 -0.466 RESID 51 (G): CA 45.354 45.354 44.869 0.485 RESID 51 (G): H 8.752 8.752 8.815 -0.063 RESID 52 (E): N 119.796 119.796 121.554 -1.758 RESID 52 (E): HA 4.580 4.580 4.717 -0.137 RESID 52 (E): C 175.171 175.171 175.539 -0.368 RESID 52 (E): CA 55.387 55.387 55.505 -0.118 RESID 52 (E): CB 31.070 31.070 31.061 0.009 RESID 52 (E): H 7.778 7.778 7.908 -0.130 RESID 53 (S): N 114.056 114.056 115.218 -1.162 RESID 53 (S): HA 4.690 4.690 4.706 -0.016 RESID 53 (S): C 173.451 173.451 173.376 0.075 RESID 53 (S): CA 57.553 57.553 57.315 0.238 RESID 53 (S): CB 65.558 65.558 65.176 0.382 RESID 53 (S): H 8.476 8.476 8.431 0.045 RESID 54 (L): N 123.576 123.576 123.866 -0.290 RESID 54 (L): HA 4.688 4.688 4.681 0.007 RESID 54 (L): C 174.999 174.999 174.776 0.223 RESID 54 (L): CA 52.525 52.525 52.706 -0.181 RESID 54 (L): CB 42.576 42.576 41.791 0.785 RESID 54 (L): H 8.640 8.640 8.258 0.382 RESID 55 (P): HA 4.516 4.516 4.686 -0.170 RESID 55 (P): C 175.771 175.771 176.767 -0.996 RESID 55 (P): CA 62.600 62.600 62.173 0.427 RESID 55 (P): CB 32.288 32.288 32.503 -0.215 RESID 56 (Q): N 117.006 117.006 120.110 -3.104 RESID 56 (Q): HA 4.459 4.459 4.361 0.098 RESID 56 (Q): C 176.325 176.325 176.511 -0.186 RESID 56 (Q): CA 56.637 56.637 56.662 -0.025 RESID 56 (Q): CB 31.129 31.129 30.096 1.033 RESID 56 (Q): H 8.720 8.720 9.037 -0.317 RESID 57 (T): N 107.255 107.255 111.245 -3.990 RESID 57 (T): HA 4.735 4.735 4.546 0.189 RESID 57 (T): C 174.409 174.409 175.078 -0.669 RESID 57 (T): CA 59.681 59.681 60.175 -0.494 RESID 57 (T): CB 72.075 72.075 71.438 0.637 RESID 57 (T): H 7.515 7.515 8.346 -0.831 RESID 58 (A): N 125.331 125.331 126.533 -1.202 RESID 58 (A): HA 3.951 3.951 3.951 0.000 RESID 58 (A): C 179.346 179.346 178.946 0.400 RESID 58 (A): CA 54.853 54.853 55.339 -0.486 RESID 58 (A): CB 17.836 17.836 18.357 -0.521 RESID 58 (A): H 8.976 8.976 8.818 0.158 RESID 59 (D): N 116.879 116.879 116.056 0.823 RESID 59 (D): HA 4.315 4.315 4.292 0.023 RESID 59 (D): C 177.921 177.921 178.087 -0.166 RESID 59 (D): CA 57.133 57.133 56.837 0.296 RESID 59 (D): CB 41.049 41.049 40.065 0.984 RESID 59 (D): H 8.484 8.484 8.754 -0.270 RESID 60 (E): N 118.157 118.157 119.650 -1.493 RESID 60 (E): HA 4.146 4.146 4.053 0.093 RESID 60 (E): C 179.567 179.567 178.731 0.836 RESID 60 (E): CA 58.737 58.737 58.509 0.228 RESID 60 (E): CB 30.733 30.733 29.257 1.476 RESID 60 (E): H 7.737 7.737 7.564 0.173 RESID 61 (I): N 120.988 120.988 121.361 -0.373 RESID 61 (I): HA 3.654 3.654 3.683 -0.029 RESID 61 (I): C 175.907 175.907 178.227 -2.320 RESID 61 (I): CA 64.350 64.350 65.422 -1.072 RESID 61 (I): CB 37.263 37.263 37.592 -0.329 RESID 61 (I): H 7.948 7.948 8.222 -0.274 RESID 62 (Q): N 116.321 116.321 116.903 -0.582 RESID 62 (Q): HA 3.886 3.886 4.028 -0.142 RESID 62 (Q): C 177.135 177.135 177.868 -0.733 RESID 62 (Q): CA 58.441 58.441 58.532 -0.091 RESID 62 (Q): CB 29.241 29.241 27.796 1.445 RESID 62 (Q): H 8.062 8.062 7.746 0.316 RESID 63 (N): N 113.530 113.530 117.932 -4.402 RESID 63 (N): HA 4.837 4.837 4.590 0.247 RESID 63 (N): C 176.423 176.423 177.641 -1.218 RESID 63 (N): CA 54.726 54.726 56.146 -1.420 RESID 63 (N): CB 40.231 40.231 38.768 1.463 RESID 63 (N): H 8.157 8.157 7.353 0.804 RESID 64 (T): N 112.828 112.828 117.227 -4.399 RESID 64 (T): HA 4.468 4.468 4.099 0.369 RESID 64 (T): C 174.900 174.900 175.149 -0.249 RESID 64 (T): CA 63.656 63.656 66.415 -2.759 RESID 64 (T): CB 70.069 70.069 69.170 0.899 RESID 64 (T): H 8.052 8.052 8.473 -0.421 RESID 65 (L): N 121.163 121.163 121.556 -0.393 RESID 65 (L): HA 4.452 4.452 4.657 -0.205 RESID 65 (L): C 177.970 177.970 175.659 2.311 RESID 65 (L): CA 55.758 55.758 53.975 1.783 RESID 65 (L): CB 41.971 41.971 40.833 1.138 RESID 65 (L): H 7.658 7.658 7.979 -0.321 RESID 68 (P): HA 4.271 4.271 4.409 -0.138 RESID 68 (P): C 179.697 179.697 178.315 1.382 RESID 68 (P): CA 65.786 65.786 65.801 -0.015 RESID 68 (P): CB 31.335 31.335 31.904 -0.569 RESID 69 (Q): N 117.154 117.154 116.935 0.219 RESID 69 (Q): HA 4.195 4.195 4.071 0.124 RESID 69 (Q): C 179.121 179.121 177.844 1.277 RESID 69 (Q): CA 58.598 58.598 59.199 -0.601 RESID 69 (Q): CB 29.159 29.159 27.451 1.708 RESID 69 (Q): H 7.567 7.567 8.750 -1.183 RESID 70 (F): N 123.399 123.399 120.804 2.595 RESID 70 (F): HA 4.164 4.164 4.149 0.015 RESID 70 (F): C 176.816 176.816 177.103 -0.287 RESID 70 (F): CA 61.873 61.873 61.244 0.629 RESID 70 (F): CB 38.765 38.765 38.582 0.183 RESID 70 (F): H 8.952 8.952 8.085 0.867 RESID 71 (Q): N 117.543 117.543 117.272 0.271 RESID 71 (Q): HA 3.708 3.708 3.655 0.053 RESID 71 (Q): C 179.444 179.444 178.575 0.869 RESID 71 (Q): CA 59.289 59.289 58.897 0.392 RESID 71 (Q): CB 27.736 27.736 28.497 -0.761 RESID 71 (Q): H 8.548 8.548 8.406 0.142 RESID 72 (Q): N 119.855 119.855 119.809 0.046 RESID 72 (Q): HA 4.146 4.146 3.921 0.225 RESID 72 (Q): C 178.830 178.830 178.261 0.569 RESID 72 (Q): CA 59.117 59.117 59.139 -0.022 RESID 72 (Q): CB 28.608 28.608 28.613 -0.005 RESID 72 (Q): H 7.924 7.924 7.640 0.284 RESID 73 (A): N 124.052 124.052 122.686 1.366 RESID 73 (A): HA 4.152 4.152 4.155 -0.003 RESID 73 (A): C 179.616 179.616 179.631 -0.015 RESID 73 (A): CA 55.371 55.371 54.848 0.523 RESID 73 (A): CB 16.831 16.831 18.553 -1.722 RESID 73 (A): H 7.947 7.947 8.371 -0.424 RESID 74 (L): N 117.950 117.950 118.589 -0.639 RESID 74 (L): HA 3.833 3.833 4.017 -0.184 RESID 74 (L): C 179.739 179.739 178.223 1.516 RESID 74 (L): CA 57.329 57.329 56.150 1.179 RESID 74 (L): CB 41.286 41.286 41.210 0.076 RESID 74 (L): H 8.414 8.414 8.332 0.082 RESID 75 (G): N 108.874 108.874 107.359 1.515 RESID 75 (G): C 176.939 176.939 175.757 1.182 RESID 75 (G): CA 47.108 47.108 47.330 -0.222 RESID 75 (G): H 8.131 8.131 7.882 0.249 RESID 76 (M): N 122.549 122.549 120.250 2.299 RESID 76 (M): HA 4.009 4.009 4.211 -0.202 RESID 76 (M): C 176.890 176.890 177.493 -0.603 RESID 76 (M): CA 59.240 59.240 58.561 0.679 RESID 76 (M): CB 33.773 33.773 32.314 1.459 RESID 76 (M): H 7.785 7.785 7.688 0.097 RESID 77 (F): N 118.831 118.831 122.567 -3.736 RESID 77 (F): HA 3.748 3.748 4.050 -0.302 RESID 77 (F): C 175.883 175.883 176.927 -1.044 RESID 77 (F): CA 61.756 61.756 62.244 -0.488 RESID 77 (F): CB 39.119 39.119 39.153 -0.034 RESID 77 (F): H 8.415 8.415 8.218 0.197 RESID 78 (S): N 114.446 114.446 115.587 -1.141 RESID 78 (S): HA 3.607 3.607 3.976 -0.369 RESID 78 (S): C 175.637 175.637 176.435 -0.798 RESID 78 (S): CA 61.685 61.685 62.599 -0.914 RESID 78 (S): CB 62.908 62.908 62.635 0.273 RESID 78 (S): H 8.789 8.789 8.619 0.170 RESID 79 (A): N 123.856 123.856 123.410 0.446 RESID 79 (A): HA 3.880 3.880 3.867 0.013 RESID 79 (A): C 180.082 180.082 178.862 1.220 RESID 79 (A): CA 54.847 54.847 54.612 0.235 RESID 79 (A): CB 17.305 17.305 17.497 -0.192 RESID 79 (A): H 7.339 7.339 7.600 -0.261 RESID 80 (A): N 120.779 120.779 120.672 0.107 RESID 80 (A): HA 3.889 3.889 3.869 0.020 RESID 80 (A): C 180.696 180.696 179.232 1.464 RESID 80 (A): CA 54.375 54.375 54.395 -0.020 RESID 80 (A): CB 18.152 18.152 18.310 -0.158 RESID 80 (A): H 7.615 7.615 7.444 0.171 RESID 81 (L): N 122.379 122.379 120.339 2.040 RESID 81 (L): HA 3.652 3.652 3.761 -0.109 RESID 81 (L): C 180.942 180.942 179.020 1.922 RESID 81 (L): CA 57.263 57.263 57.407 -0.144 RESID 81 (L): CB 41.313 41.313 41.702 -0.389 RESID 81 (L): H 8.774 8.774 7.894 0.880 RESID 82 (A): N 122.212 122.212 120.323 1.889 RESID 82 (A): HA 4.329 4.329 4.035 0.294 RESID 82 (A): C 178.044 178.044 179.786 -1.742 RESID 82 (A): CA 54.089 54.089 54.659 -0.570 RESID 82 (A): CB 18.152 18.152 18.030 0.122 RESID 82 (A): H 8.244 8.244 8.468 -0.224 RESID 83 (S): N 110.518 110.518 113.478 -2.960 RESID 83 (S): HA 4.447 4.447 4.205 0.242 RESID 83 (S): C 175.760 175.760 175.597 0.163 RESID 83 (S): CA 59.827 59.827 59.805 0.022 RESID 83 (S): CB 64.836 64.836 63.526 1.310 RESID 83 (S): H 7.375 7.375 7.891 -0.516 RESID 84 (G): N 109.085 109.085 108.608 0.477 RESID 84 (G): C 176.374 176.374 175.581 0.793 RESID 84 (G): CA 46.059 46.059 45.466 0.593 RESID 84 (G): H 7.820 7.820 7.829 -0.009 RESID 85 (Q): N 116.221 116.221 119.509 -3.288 RESID 85 (Q): HA 4.237 4.237 4.134 0.103 RESID 85 (Q): C 176.693 176.693 176.738 -0.045 RESID 85 (Q): CA 57.123 57.123 57.645 -0.522 RESID 85 (Q): CB 29.627 29.627 29.119 0.508 RESID 85 (Q): H 7.879 7.879 7.854 0.025 RESID 86 (L): N 114.634 114.634 118.638 -4.004 RESID 86 (L): HA 4.436 4.436 4.427 0.009 RESID 86 (L): C 177.855 177.855 176.995 0.860 RESID 86 (L): CA 54.567 54.567 53.389 1.177 RESID 86 (L): CB 42.206 42.206 41.950 0.256 RESID 86 (L): H 8.193 8.193 7.545 0.648 RESID 87 (G): N 107.332 107.332 109.061 -1.729 RESID 87 (G): C 173.746 173.746 173.805 -0.059 RESID 87 (G): CA 49.321 49.321 47.747 1.574 RESID 87 (G): H 7.674 7.674 7.404 0.270 RESID 88 (P): HA 4.450 4.450 4.278 0.172 RESID 88 (P): C 177.801 177.801 178.659 -0.858 RESID 88 (P): CA 64.842 64.842 65.247 -0.405 RESID 88 (P): CB 32.188 32.188 31.015 1.173 RESID 89 (L): N 114.355 114.355 116.852 -2.497 RESID 89 (L): HA 4.392 4.392 4.073 0.319 RESID 89 (L): C 178.461 178.461 178.929 -0.468 RESID 89 (L): CA 55.564 55.564 57.456 -1.892 RESID 89 (L): CB 42.794 42.794 40.678 2.116 RESID 89 (L): H 7.515 7.515 8.044 -0.529 RESID 90 (M): N 114.141 114.141 117.321 -3.180 RESID 90 (M): HA 4.957 4.957 4.689 0.268 RESID 90 (M): C 177.381 177.381 178.143 -0.762 RESID 90 (M): CA 55.778 55.778 56.719 -0.941 RESID 90 (M): CB 31.794 31.794 31.022 0.772 RESID 90 (M): H 7.795 7.795 8.041 -0.246 RESID 91 (C): N 116.330 116.330 118.433 -2.103 RESID 91 (C): HA 4.422 4.422 4.169 0.253 RESID 91 (C): C 175.932 175.932 177.354 -1.422 RESID 91 (C): CA 60.075 60.075 61.219 -1.145 RESID 91 (C): CB 27.156 27.156 27.296 -0.140 RESID 91 (C): H 8.027 8.027 7.694 0.333 RESID 92 (Q): N 118.006 118.006 119.569 -1.563 RESID 92 (Q): HA 4.364 4.364 4.003 0.361 RESID 92 (Q): C 175.932 175.932 176.550 -0.618 RESID 92 (Q): CA 56.673 56.673 58.015 -1.342 RESID 92 (Q): CB 28.813 28.813 28.511 0.302 RESID 92 (Q): H 7.385 7.385 7.646 -0.261 RESID 93 (F): N 116.985 116.985 116.473 0.512 RESID 93 (F): HA 4.837 4.837 4.618 0.219 RESID 93 (F): C 175.465 175.465 176.216 -0.751 RESID 93 (F): CA 58.373 58.373 57.677 0.696 RESID 93 (F): CB 40.326 40.326 39.200 1.126 RESID 93 (F): H 7.549 7.549 7.295 0.254 RESID 94 (G): N 110.198 110.198 108.971 1.227 RESID 94 (G): C 174.728 174.728 174.963 -0.235 RESID 94 (G): CA 46.713 46.713 45.541 1.172 RESID 94 (G): H 8.394 8.394 7.538 0.856 RESID 95 (L): N 118.734 118.734 122.214 -3.480 RESID 95 (L): HA 4.481 4.481 4.567 -0.086 RESID 95 (L): C 173.992 173.992 175.371 -1.379 RESID 95 (L): CA 53.115 53.115 52.806 0.309 RESID 95 (L): CB 40.183 40.183 41.733 -1.550 RESID 95 (L): H 8.007 8.007 7.603 0.404 RESID 96 (P): HA 4.501 4.501 4.292 0.209 RESID 96 (P): C 177.779 177.779 177.693 0.086 RESID 96 (P): CA 62.721 62.721 63.366 -0.645 RESID 96 (P): CB 32.309 32.309 32.201 0.108 RESID 97 (A): N 128.262 128.262 127.551 0.711 RESID 97 (A): HA 4.014 4.014 3.943 0.071 RESID 97 (A): C 180.402 180.402 179.232 1.170 RESID 97 (A): CA 55.863 55.863 54.964 0.899 RESID 97 (A): CB 18.112 18.112 18.902 -0.790 RESID 97 (A): H 9.103 9.103 8.830 0.273 RESID 98 (E): N 116.009 116.009 119.489 -3.480 RESID 98 (E): HA 4.074 4.074 4.007 0.067 RESID 98 (E): C 179.861 179.861 178.218 1.643 RESID 98 (E): CA 59.867 59.867 59.279 0.588 RESID 98 (E): CB 29.281 29.281 29.077 0.204 RESID 98 (E): H 9.711 9.711 8.454 1.257 RESID 99 (A): N 121.813 121.813 122.443 -0.630 RESID 99 (A): HA 4.001 4.001 4.204 -0.203 RESID 99 (A): C 178.535 178.535 179.471 -0.936 RESID 99 (A): CA 54.696 54.696 54.888 -0.192 RESID 99 (A): CB 18.322 18.322 18.569 -0.247 RESID 99 (A): H 7.652 7.652 7.499 0.153 RESID 100 (V): N 120.280 120.280 119.120 1.160 RESID 100 (V): HA 3.396 3.396 3.756 -0.360 RESID 100 (V): C 178.363 178.363 177.455 0.908 RESID 100 (V): CA 67.552 67.552 66.025 1.527 RESID 100 (V): CB 31.645 31.645 31.809 -0.164 RESID 100 (V): H 7.575 7.575 8.434 -0.859 RESID 101 (E): N 119.439 119.439 120.134 -0.695 RESID 101 (E): HA 4.195 4.195 4.008 0.187 RESID 101 (E): C 178.953 178.953 178.517 0.436 RESID 101 (E): CA 59.366 59.366 59.828 -0.462 RESID 101 (E): CB 29.160 29.160 29.599 -0.439 RESID 101 (E): H 8.321 8.321 8.025 0.296 RESID 102 (A): N 120.423 120.423 121.751 -1.328 RESID 102 (A): HA 4.245 4.245 4.128 0.117 RESID 102 (A): C 180.156 180.156 179.613 0.543 RESID 102 (A): CA 55.210 55.210 55.019 0.191 RESID 102 (A): CB 18.152 18.152 18.187 -0.035 RESID 102 (A): H 7.558 7.558 7.796 -0.238 RESID 103 (A): N 119.493 119.493 119.712 -0.219 RESID 103 (A): HA 3.903 3.903 3.819 0.084 RESID 103 (A): C 180.328 180.328 178.829 1.499 RESID 103 (A): CA 54.802 54.802 55.108 -0.305 RESID 103 (A): CB 18.123 18.123 18.309 -0.186 RESID 103 (A): H 8.425 8.425 8.386 0.039 RESID 104 (N): N 119.350 119.350 115.593 3.757 RESID 104 (N): HA 4.583 4.583 4.511 0.072 RESID 104 (N): C 176.792 176.792 177.248 -0.456 RESID 104 (N): CA 56.005 56.005 55.660 0.345 RESID 104 (N): CB 38.334 38.334 38.813 -0.479 RESID 104 (N): H 8.401 8.401 7.651 0.750 RESID 105 (K): N 117.002 117.002 117.691 -0.689 RESID 105 (K): HA 4.360 4.360 4.172 0.188 RESID 105 (K): C 176.718 176.718 177.456 -0.738 RESID 105 (K): CA 56.252 56.252 56.347 -0.095 RESID 105 (K): CB 33.310 33.310 32.655 0.655 RESID 105 (K): H 7.657 7.657 8.203 -0.546 RESID 106 (G): N 108.960 108.960 108.144 0.816 RESID 106 (G): C 173.034 173.034 173.444 -0.410 RESID 106 (G): CA 46.114 46.114 45.120 0.994 RESID 106 (G): H 7.737 7.737 7.886 -0.149 RESID 107 (D): N 118.849 118.849 121.044 -2.195 RESID 107 (D): HA 4.749 4.749 4.963 -0.214 RESID 107 (D): C 175.318 175.318 176.574 -1.256 RESID 107 (D): CA 52.259 52.259 52.875 -0.616 RESID 107 (D): CB 42.032 42.032 42.253 -0.221 RESID 107 (D): H 7.790 7.790 8.296 -0.506 RESID 108 (V): N 125.282 125.282 123.560 1.722 RESID 108 (V): HA 3.483 3.483 3.944 -0.461 RESID 108 (V): C 177.209 177.209 177.029 0.180 RESID 108 (V): CA 66.569 66.569 64.916 1.653 RESID 108 (V): CB 32.054 32.054 31.619 0.435 RESID 108 (V): H 8.404 8.404 8.568 -0.164 RESID 109 (E): N 120.548 120.548 121.877 -1.329 RESID 109 (E): HA 4.000 4.000 4.170 -0.170 RESID 109 (E): C 179.149 179.149 178.583 0.566 RESID 109 (E): CA 60.077 60.077 58.988 1.089 RESID 109 (E): CB 29.180 29.180 28.398 0.782 RESID 109 (E): H 8.308 8.308 8.114 0.194 RESID 110 (A): N 121.703 121.703 122.372 -0.669 RESID 110 (A): HA 4.088 4.088 4.107 -0.019 RESID 110 (A): C 180.402 180.402 179.395 1.007 RESID 110 (A): CA 54.343 54.343 54.942 -0.599 RESID 110 (A): CB 18.192 18.192 18.080 0.112 RESID 110 (A): H 8.186 8.186 8.827 -0.641 RESID 111 (F): N 122.282 122.282 120.381 1.901 RESID 111 (F): HA 3.808 3.808 4.080 -0.272 RESID 111 (F): C 175.613 175.613 176.716 -1.103 RESID 111 (F): CA 62.696 62.696 61.295 1.401 RESID 111 (F): CB 39.629 39.629 39.138 0.491 RESID 111 (F): H 8.368 8.368 7.798 0.570 RESID 112 (A): N 120.772 120.772 121.934 -1.162 RESID 112 (A): HA 3.758 3.758 3.766 -0.008 RESID 112 (A): C 179.297 179.297 179.251 0.046 RESID 112 (A): CA 55.634 55.634 55.588 0.046 RESID 112 (A): CB 18.156 18.156 18.145 0.011 RESID 112 (A): H 8.527 8.527 8.694 -0.167 RESID 113 (K): N 116.702 116.702 119.158 -2.456 RESID 113 (K): HA 3.955 3.955 3.916 0.039 RESID 113 (K): C 178.830 178.830 178.894 -0.064 RESID 113 (K): CA 59.289 59.289 59.508 -0.219 RESID 113 (K): CB 32.260 32.260 32.460 -0.200 RESID 113 (K): H 8.104 8.104 8.212 -0.108 RESID 114 (A): N 120.004 120.004 121.455 -1.451 RESID 114 (A): HA 4.100 4.100 4.014 0.086 RESID 114 (A): C 179.714 179.714 179.721 -0.007 RESID 114 (A): CA 54.038 54.038 54.997 -0.959 RESID 114 (A): CB 18.533 18.533 18.426 0.107 RESID 114 (A): H 7.846 7.846 8.061 -0.215 RESID 115 (M): N 114.796 114.796 117.970 -3.174 RESID 115 (M): HA 4.413 4.413 3.932 0.481 RESID 115 (M): C 178.093 178.093 178.615 -0.522 RESID 115 (M): CA 54.660 54.660 57.726 -3.066 RESID 115 (M): CB 29.704 29.704 31.680 -1.976 RESID 115 (M): H 7.505 7.505 8.317 -0.812 RESID 116 (Q): N 120.694 120.694 116.321 4.373 RESID 116 (Q): HA 4.112 4.112 4.154 -0.042 RESID 116 (Q): C 176.939 176.939 178.364 -1.425 RESID 116 (Q): CA 57.802 57.802 57.726 0.076 RESID 116 (Q): CB 29.204 29.204 27.578 1.626 RESID 116 (Q): H 7.888 7.888 8.163 -0.275 RESID 117 (N): N 117.693 117.693 119.311 -1.618 RESID 117 (N): HA 4.647 4.647 4.583 0.064 RESID 117 (N): C 175.367 175.367 177.357 -1.990 RESID 117 (N): CA 53.878 53.878 55.612 -1.734 RESID 117 (N): CB 38.624 38.624 38.481 0.143 RESID 117 (N): H 8.235 8.235 8.089 0.146 RESID 118 (N): N 118.439 118.439 119.440 -1.001 RESID 118 (N): HA 4.716 4.716 4.672 0.044 RESID 118 (N): C 174.385 174.385 176.808 -2.423 RESID 118 (N): CA 53.760 53.760 55.634 -1.874 RESID 118 (N): CB 39.669 39.669 39.285 0.384 RESID 118 (N): H 7.934 7.934 8.208 -0.274 RESID 119 (A): N 123.366 123.366 122.314 1.052 RESID 119 (A): HA 4.324 4.324 4.431 -0.107 RESID 119 (A): C 177.234 177.234 176.616 0.618 RESID 119 (A): CA 52.573 52.573 50.525 2.048 RESID 119 (A): CB 19.199 19.199 17.546 1.653 RESID 119 (A): H 7.889 7.889 7.881 0.008 RESID 120 (K): N 121.786 121.786 122.289 -0.503 RESID 120 (K): HA 4.600 4.600 4.474 0.126 RESID 120 (K): C 174.483 174.483 175.412 -0.929 RESID 120 (K): CA 54.155 54.155 54.169 -0.014 RESID 120 (K): CB 32.545 32.545 32.768 -0.223 RESID 120 (K): H 8.212 8.212 7.461 0.751 RESID 121 (P): HA 4.423 4.423 4.606 -0.183 RESID 121 (P): C 176.976 176.976 175.471 1.505 RESID 121 (P): CA 63.133 63.133 63.271 -0.138 RESID 121 (P): CB 32.061 32.061 30.648 1.413 RESID 122 (E): N 121.477 121.477 120.813 0.664 RESID 122 (E): HA 4.250 4.250 4.438 -0.188 RESID 122 (E): C 176.423 176.423 176.271 0.152 RESID 122 (E): CA 56.702 56.702 57.053 -0.351 RESID 122 (E): CB 30.255 30.255 31.468 -1.213 RESID 122 (E): H 8.624 8.624 8.849 -0.225 RESID 123 (Q): N 122.463 122.463 120.109 2.354 RESID 123 (Q): HA 4.360 4.360 4.752 -0.392 RESID 123 (Q): C 175.637 175.637 174.376 1.261 RESID 123 (Q): CA 55.728 55.728 54.832 0.896 RESID 123 (Q): CB 29.638 29.638 30.579 -0.941 RESID 123 (Q): H 8.476 8.476 7.682 0.794 RESID 124 (K): N 123.793 123.793 118.159 5.634 RESID 124 (K): HA 4.355 4.355 4.477 -0.122 RESID 124 (K): C 176.497 176.497 176.130 0.367 RESID 124 (K): CA 56.221 56.221 54.985 1.236 RESID 124 (K): CB 33.133 33.133 34.826 -1.693 RESID 124 (K): H 8.484 8.484 8.385 0.099 RESID 125 (E): N 122.779 122.779 124.121 -1.342 RESID 125 (E): HA 4.270 4.270 4.323 -0.053 RESID 125 (E): C 176.963 176.963 175.709 1.254 RESID 125 (E): CA 56.769 56.769 56.337 0.432 RESID 125 (E): CB 30.225 30.225 27.212 3.013 RESID 125 (E): H 8.588 8.588 8.763 -0.175 RESID 126 (G): N 110.231 110.231 110.472 -0.241 RESID 126 (G): C 173.844 173.844 173.480 0.364 RESID 126 (G): CA 45.272 45.272 45.455 -0.183 RESID 126 (G): H 8.502 8.502 8.298 0.204 RESID 127 (D): N 120.753 120.753 120.713 0.040 RESID 127 (D): HA 4.692 4.692 4.807 -0.115 RESID 127 (D): C 176.718 176.718 176.425 0.293 RESID 127 (D): CA 54.349 54.349 53.438 0.911 RESID 127 (D): CB 41.333 41.333 42.433 -1.100 RESID 127 (D): H 8.285 8.285 7.759 0.526 RESID 128 (T): N 114.639 114.639 119.857 -5.218 RESID 128 (T): HA 4.312 4.312 4.157 0.155 RESID 128 (T): C 174.704 174.704 175.084 -0.380 RESID 128 (T): CA 62.087 62.087 62.869 -0.782 RESID 128 (T): CB 69.695 69.695 69.178 0.517 RESID 128 (T): H 8.192 8.192 8.590 -0.398 RESID 129 (K): N 123.646 123.646 119.751 3.895 RESID 129 (K): HA 4.358 4.358 3.904 0.454 RESID 129 (K): C 176.251 176.251 174.491 1.760 RESID 129 (K): CA 56.548 56.548 56.786 -0.238 RESID 129 (K): CB 32.900 32.900 31.381 1.520 RESID 129 (K): H 8.363 8.363 7.977 0.386 RESID 130 (D): N 121.474 121.474 117.617 3.857 RESID 130 (D): HA 4.572 4.572 4.699 -0.127 RESID 130 (D): C 175.910 175.910 175.554 0.356 RESID 130 (D): CA 54.343 54.343 54.098 0.245 RESID 130 (D): CB 41.276 41.276 41.459 -0.183 RESID 130 (D): H 8.368 8.368 8.079 0.289 RESID 131 (K): N 121.960 121.960 123.058 -1.098 RESID 131 (K): HA 4.309 4.309 4.232 0.077 RESID 131 (K): C 176.423 176.423 175.878 0.545 RESID 131 (K): CA 56.267 56.267 56.992 -0.725 RESID 131 (K): CB 33.002 33.002 33.466 -0.464 RESID 131 (K): H 8.180 8.180 8.616 -0.436 RESID 132 (K): N 123.479 123.479 120.809 2.670 RESID 132 (K): HA 4.347 4.347 4.529 -0.182 RESID 132 (K): C 176.399 176.399 175.981 0.418 RESID 132 (K): CA 56.221 56.221 56.347 -0.126 RESID 132 (K): CB 32.979 32.979 31.843 1.136 RESID 132 (K): H 8.473 8.473 8.209 0.264 RESID 133 (D): N 121.882 121.882 124.130 -2.248 RESID 133 (D): HA 4.597 4.597 4.546 0.051 RESID 133 (D): C 176.234 176.234 176.455 -0.221 RESID 133 (D): CA 54.766 54.766 54.936 -0.170 RESID 133 (D): CB 41.095 41.095 40.970 0.125 RESID 133 (D): H 8.434 8.434 8.516 -0.082 RESID 134 (E): N 120.653 120.653 118.552 2.101 RESID 134 (E): HA 4.304 4.304 4.062 0.242 RESID 134 (E): C 176.448 176.448 175.984 0.464 RESID 134 (E): CA 56.717 56.717 56.837 -0.121 RESID 134 (E): CB 30.281 30.281 28.688 1.593 RESID 134 (E): H 8.371 8.371 8.468 -0.097 RESID 135 (E): N 121.474 121.474 122.693 -1.219 RESID 135 (E): HA 4.309 4.309 4.410 -0.101 RESID 135 (E): C 176.521 176.521 177.102 -0.581 RESID 135 (E): CA 56.648 56.648 56.023 0.625 RESID 135 (E): CB 30.298 30.298 29.457 0.841 RESID 135 (E): H 8.381 8.381 8.774 -0.393 RESID 136 (E): N 122.057 122.057 124.730 -2.673 RESID 136 (E): HA 4.269 4.269 3.950 0.319 RESID 136 (E): C 176.079 176.079 175.941 0.138 RESID 136 (E): CA 56.562 56.562 58.394 -1.832 RESID 136 (E): CB 30.563 30.563 29.339 1.224 RESID 136 (E): H 8.386 8.386 8.843 -0.457 RESID 137 (D): N 121.857 121.857 118.651 3.206 RESID 137 (D): HA 4.609 4.609 4.236 0.373 RESID 137 (D): C 176.251 176.251 175.143 1.108 RESID 137 (D): CA 54.317 54.317 55.369 -1.052 RESID 137 (D): CB 41.101 41.101 40.232 0.869 RESID 137 (D): H 8.446 8.446 8.213 0.233 RESID 138 (M): N 121.949 121.949 120.967 0.982 RESID 138 (M): HA 4.529 4.529 4.899 -0.370 RESID 138 (M): C 176.262 176.262 176.555 -0.293 RESID 138 (M): CA 55.436 55.436 54.188 1.248 RESID 138 (M): CB 32.717 32.717 34.150 -1.433 RESID 138 (M): H 8.369 8.369 7.888 0.481 RESID 139 (S): N 117.507 117.507 113.652 3.855 RESID 139 (S): HA 4.410 4.410 4.101 0.309 RESID 139 (S): C 174.483 174.483 175.201 -0.718 RESID 139 (S): CA 58.694 58.694 60.692 -1.998 RESID 139 (S): CB 63.743 63.743 61.179 2.564 RESID 139 (S): H 8.448 8.448 8.807 -0.359 RESID 140 (L): N 124.863 124.863 118.731 6.132 RESID 140 (L): HA 4.417 4.417 4.441 -0.024 RESID 140 (L): C 176.300 176.300 177.102 -0.802 RESID 140 (L): CA 55.087 55.087 56.407 -1.320 RESID 140 (L): CB 42.337 42.337 42.024 0.313 RESID 140 (L): H 8.322 8.322 7.833 0.489 N HA C CA CB H RESID 3 (A): 2.648 0.377 -0.163 -1.060 1.570 -0.045 RESID 4 (I): 1.544 -0.058 -0.071 0.152 -0.511 0.312 RESID 5 (L): 3.519 -0.080 -1.398 0.095 0.353 -0.338 RESID 6 (A): 3.852 0.402 0.254 -1.718 1.826 0.089 RESID 7 (T): 1.492 0.425 -0.260 -2.025 2.023 -0.165 RESID 8 (M): 2.611 -0.025 -0.046 0.259 -0.208 0.250 RESID 9 (N): 5.047 0.336 0.619 -0.953 2.424 -0.195 RESID 10 (V): 2.850 0.107 -0.843 1.031 -1.471 0.508 RESID 11 (P): ----- 0.021 -0.144 -0.344 0.229 ----- RESID 12 (A): 2.391 0.190 1.416 -0.067 0.891 0.440 RESID 13 (G): -0.151 ----- -1.533 0.464 ----- -0.015 RESID 14 (P): ----- 0.118 -0.078 -0.070 -0.111 ----- RESID 15 (A): 4.112 0.282 1.598 -0.009 0.481 0.722 RESID 16 (G): 0.981 ----- 1.147 0.017 ----- -0.174 RESID 17 (G): -1.222 ----- -0.281 0.670 ----- 0.100 RESID 18 (Q): -1.386 0.029 0.633 0.471 1.230 -0.165 RESID 19 (Q): -0.160 0.058 0.020 0.650 -0.724 0.709 RESID 20 (V): 0.799 0.042 -0.524 -1.015 2.224 -0.146 RESID 21 (D): -1.845 0.088 0.234 -0.220 -2.318 0.150 RESID 22 (L): 1.996 -0.059 0.311 -0.116 1.118 0.148 RESID 23 (A): -0.373 -0.650 -1.530 0.250 -0.529 0.173 RESID 24 (S): -2.714 0.032 -1.533 -0.482 0.441 -0.939 RESID 25 (V): -1.112 0.236 -0.476 -0.223 1.238 -0.128 RESID 26 (L): -0.055 -0.182 -1.730 -0.768 -1.791 0.072 RESID 27 (T): -6.143 -0.181 -0.025 0.223 -0.107 -1.453 RESID 28 (P): ----- -0.080 -0.611 0.701 0.424 ----- RESID 29 (E): -0.990 -0.357 1.078 1.310 0.386 -0.409 RESID 30 (I): 0.142 -0.114 -0.203 -0.009 0.117 -0.185 RESID 31 (M): -5.300 0.326 0.970 -1.080 -0.488 0.435 RESID 32 (A): 0.073 -0.039 -1.289 0.941 -0.175 0.564 RESID 33 (P): ----- 0.040 0.688 0.198 -0.102 ----- RESID 34 (I): -0.934 0.206 -0.942 -0.141 0.943 -0.598 RESID 35 (L): -5.129 -0.369 -0.908 -0.166 0.921 -0.204 RESID 36 (A): -3.258 -0.327 -0.521 -0.422 -0.185 0.033 RESID 37 (N): 0.986 -0.239 -0.052 2.092 0.862 -0.438 RESID 38 (A): 1.094 -0.250 0.998 1.060 0.026 0.166 RESID 39 (D): 0.249 0.033 1.067 0.545 -0.652 -0.892 RESID 40 (V): 6.177 -0.336 0.938 1.502 -0.344 1.161 RESID 41 (Q): -1.972 -0.307 0.096 2.111 -1.508 0.959 RESID 42 (E): -1.651 -0.048 -0.221 0.345 0.121 -0.127 RESID 43 (R): -1.451 0.046 -0.849 -0.954 0.045 -0.085 RESID 44 (L): -1.514 0.022 -1.299 0.566 -0.119 0.354 RESID 45 (L): -2.666 0.050 -0.996 -0.691 1.104 -0.233 RESID 46 (P): ----- 0.100 -0.145 0.413 -0.075 ----- RESID 47 (Y): 1.521 -0.220 -0.533 0.330 -0.282 0.454 RESID 48 (L): -0.464 0.273 -0.080 0.390 1.265 0.246 RESID 49 (P): ----- -0.125 -0.121 0.360 -0.325 ----- RESID 50 (S): -3.370 -0.039 0.116 -0.831 0.097 -0.116 RESID 51 (G): -0.981 ----- -0.466 0.485 ----- -0.063 RESID 52 (E): -1.758 -0.137 -0.368 -0.118 0.009 -0.130 RESID 53 (S): -1.162 -0.016 0.075 0.238 0.382 0.045 RESID 54 (L): -0.290 0.007 0.223 -0.181 0.785 0.382 RESID 55 (P): ----- -0.170 -0.996 0.427 -0.215 ----- RESID 56 (Q): -3.104 0.098 -0.186 -0.025 1.033 -0.317 RESID 57 (T): -3.990 0.189 -0.669 -0.494 0.637 -0.831 RESID 58 (A): -1.202 0.000 0.400 -0.486 -0.521 0.158 RESID 59 (D): 0.823 0.023 -0.166 0.296 0.984 -0.270 RESID 60 (E): -1.493 0.093 0.836 0.228 1.476 0.173 RESID 61 (I): -0.373 -0.029 -2.320 -1.072 -0.329 -0.274 RESID 62 (Q): -0.582 -0.142 -0.733 -0.091 1.445 0.316 RESID 63 (N): -4.402 0.247 -1.218 -1.420 1.463 0.804 RESID 64 (T): -4.399 0.369 -0.249 -2.759 0.899 -0.421 RESID 65 (L): -0.393 -0.205 2.311 1.783 1.138 -0.321 RESID 68 (P): ----- -0.138 1.382 -0.015 -0.569 ----- RESID 69 (Q): 0.219 0.124 1.277 -0.601 1.708 -1.183 RESID 70 (F): 2.595 0.015 -0.287 0.629 0.183 0.867 RESID 71 (Q): 0.271 0.053 0.869 0.392 -0.761 0.142 RESID 72 (Q): 0.046 0.225 0.569 -0.022 -0.005 0.284 RESID 73 (A): 1.366 -0.003 -0.015 0.523 -1.722 -0.424 RESID 74 (L): -0.639 -0.184 1.516 1.179 0.076 0.082 RESID 75 (G): 1.515 ----- 1.182 -0.222 ----- 0.249 RESID 76 (M): 2.299 -0.202 -0.603 0.679 1.459 0.097 RESID 77 (F): -3.736 -0.302 -1.044 -0.488 -0.034 0.197 RESID 78 (S): -1.141 -0.369 -0.798 -0.914 0.273 0.170 RESID 79 (A): 0.446 0.013 1.220 0.235 -0.192 -0.261 RESID 80 (A): 0.107 0.020 1.464 -0.020 -0.158 0.171 RESID 81 (L): 2.040 -0.109 1.922 -0.144 -0.389 0.880 RESID 82 (A): 1.889 0.294 -1.742 -0.570 0.122 -0.224 RESID 83 (S): -2.960 0.242 0.163 0.022 1.310 -0.516 RESID 84 (G): 0.477 ----- 0.793 0.593 ----- -0.009 RESID 85 (Q): -3.288 0.103 -0.045 -0.522 0.508 0.025 RESID 86 (L): -4.004 0.009 0.860 1.177 0.256 0.648 RESID 87 (G): -1.729 ----- -0.059 1.574 ----- 0.270 RESID 88 (P): ----- 0.172 -0.858 -0.405 1.173 ----- RESID 89 (L): -2.497 0.319 -0.468 -1.892 2.116 -0.529 RESID 90 (M): -3.180 0.268 -0.762 -0.941 0.772 -0.246 RESID 91 (C): -2.103 0.253 -1.422 -1.145 -0.140 0.333 RESID 92 (Q): -1.563 0.361 -0.618 -1.342 0.302 -0.261 RESID 93 (F): 0.512 0.219 -0.751 0.696 1.126 0.254 RESID 94 (G): 1.227 ----- -0.235 1.172 ----- 0.856 RESID 95 (L): -3.480 -0.086 -1.379 0.309 -1.550 0.404 RESID 96 (P): ----- 0.209 0.086 -0.645 0.108 ----- RESID 97 (A): 0.711 0.071 1.170 0.899 -0.790 0.273 RESID 98 (E): -3.480 0.067 1.643 0.588 0.204 1.257 RESID 99 (A): -0.630 -0.203 -0.936 -0.192 -0.247 0.153 RESID 100 (V): 1.160 -0.360 0.908 1.527 -0.164 -0.859 RESID 101 (E): -0.695 0.187 0.436 -0.462 -0.439 0.296 RESID 102 (A): -1.328 0.117 0.543 0.191 -0.035 -0.238 RESID 103 (A): -0.219 0.084 1.499 -0.305 -0.186 0.039 RESID 104 (N): 3.757 0.072 -0.456 0.345 -0.479 0.750 RESID 105 (K): -0.689 0.188 -0.738 -0.095 0.655 -0.546 RESID 106 (G): 0.816 ----- -0.410 0.994 ----- -0.149 RESID 107 (D): -2.195 -0.214 -1.256 -0.616 -0.221 -0.506 RESID 108 (V): 1.722 -0.461 0.180 1.653 0.435 -0.164 RESID 109 (E): -1.329 -0.170 0.566 1.089 0.782 0.194 RESID 110 (A): -0.669 -0.019 1.007 -0.599 0.112 -0.641 RESID 111 (F): 1.901 -0.272 -1.103 1.401 0.491 0.570 RESID 112 (A): -1.162 -0.008 0.046 0.046 0.011 -0.167 RESID 113 (K): -2.456 0.039 -0.064 -0.219 -0.200 -0.108 RESID 114 (A): -1.451 0.086 -0.007 -0.959 0.107 -0.215 RESID 115 (M): -3.174 0.481 -0.522 -3.066 -1.976 -0.812 RESID 116 (Q): 4.373 -0.042 -1.425 0.076 1.626 -0.275 RESID 117 (N): -1.618 0.064 -1.990 -1.734 0.143 0.146 RESID 118 (N): -1.001 0.044 -2.423 -1.874 0.384 -0.274 RESID 119 (A): 1.052 -0.107 0.618 2.048 1.653 0.008 RESID 120 (K): -0.503 0.126 -0.929 -0.014 -0.223 0.751 RESID 121 (P): ----- -0.183 1.505 -0.138 1.413 ----- RESID 122 (E): 0.664 -0.188 0.152 -0.351 -1.213 -0.225 RESID 123 (Q): 2.354 -0.392 1.261 0.896 -0.941 0.794 RESID 124 (K): 5.634 -0.122 0.367 1.236 -1.693 0.099 RESID 125 (E): -1.342 -0.053 1.254 0.432 3.013 -0.175 RESID 126 (G): -0.241 ----- 0.364 -0.183 ----- 0.204 RESID 127 (D): 0.040 -0.115 0.293 0.911 -1.100 0.526 RESID 128 (T): -5.218 0.155 -0.380 -0.782 0.517 -0.398 RESID 129 (K): 3.895 0.454 1.760 -0.238 1.520 0.386 RESID 130 (D): 3.857 -0.127 0.356 0.245 -0.183 0.289 RESID 131 (K): -1.098 0.077 0.545 -0.725 -0.464 -0.436 RESID 132 (K): 2.670 -0.182 0.418 -0.126 1.136 0.264 RESID 133 (D): -2.248 0.051 -0.221 -0.170 0.125 -0.082 RESID 134 (E): 2.101 0.242 0.464 -0.121 1.593 -0.097 RESID 135 (E): -1.219 -0.101 -0.581 0.625 0.841 -0.393 RESID 136 (E): -2.673 0.319 0.138 -1.832 1.224 -0.457 RESID 137 (D): 3.206 0.373 1.108 -1.052 0.869 0.233 RESID 138 (M): 0.982 -0.370 -0.293 1.248 -1.433 0.481 RESID 139 (S): 3.855 0.309 -0.718 -1.998 2.564 -0.359 RESID 140 (L): 6.132 -0.024 -0.802 -1.320 0.313 0.489 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 125 Average Difference: 0.193 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 147 Average Difference: -0.035 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 137 Average Difference: 0.047 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 137 Average Difference: 0.023 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 127 Average Difference: -0.275 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 125 Average Difference: -0.025 +/- 0.462 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.640 0.121 RESID 2 (N): C 174.709 174.709 176.221 -1.512 RESID 2 (N): CA 53.175 53.175 54.402 -1.227 RESID 2 (N): CB 38.867 38.867 38.730 0.137 RESID 3 (A): N 124.754 124.754 119.878 4.876 RESID 3 (A): HA 4.324 4.324 4.414 -0.090 RESID 3 (A): C 177.470 177.470 176.457 1.013 RESID 3 (A): CA 52.663 52.663 52.137 0.526 RESID 3 (A): CB 19.151 19.151 19.537 -0.386 RESID 3 (A): H 8.386 8.386 7.981 0.405 RESID 4 (I): N 120.292 120.292 121.914 -1.622 RESID 4 (I): HA 4.113 4.113 4.199 -0.086 RESID 4 (I): C 176.178 176.178 174.306 1.872 RESID 4 (I): CA 61.180 61.180 61.153 0.027 RESID 4 (I): CB 38.334 38.334 37.780 0.554 RESID 4 (I): H 8.148 8.148 7.836 0.312 RESID 5 (L): N 126.295 126.295 129.729 -3.434 RESID 5 (L): HA 4.383 4.383 4.709 -0.326 RESID 5 (L): C 176.963 176.963 176.195 0.768 RESID 5 (L): CA 55.147 55.147 54.814 0.333 RESID 5 (L): CB 42.287 42.287 41.108 1.179 RESID 5 (L): H 8.244 8.244 8.662 -0.418 RESID 6 (A): N 124.823 124.823 125.491 -0.668 RESID 6 (A): HA 4.375 4.375 4.521 -0.146 RESID 6 (A): C 177.810 177.810 178.346 -0.536 RESID 6 (A): CA 52.604 52.604 52.964 -0.360 RESID 6 (A): CB 19.279 19.279 19.457 -0.179 RESID 6 (A): H 8.292 8.292 8.397 -0.105 RESID 7 (T): N 112.380 112.380 115.960 -3.580 RESID 7 (T): HA 4.326 4.326 4.103 0.223 RESID 7 (T): C 174.508 174.508 176.153 -1.645 RESID 7 (T): CA 61.742 61.742 63.794 -2.053 RESID 7 (T): CB 69.804 69.804 69.286 0.518 RESID 7 (T): H 8.009 8.009 8.177 -0.168 RESID 8 (M): N 122.058 122.058 116.982 5.076 RESID 8 (M): HA 4.529 4.529 3.927 0.602 RESID 8 (M): C 175.564 175.564 176.297 -0.733 RESID 8 (M): CA 55.501 55.501 57.628 -2.127 RESID 8 (M): CB 33.045 33.045 31.395 1.650 RESID 8 (M): H 8.274 8.274 8.109 0.165 RESID 9 (N): N 120.173 120.173 120.428 -0.255 RESID 9 (N): HA 4.723 4.723 4.857 -0.134 RESID 9 (N): C 174.505 174.505 174.119 0.386 RESID 9 (N): CA 53.376 53.376 52.784 0.592 RESID 9 (N): CB 38.973 38.973 39.415 -0.442 RESID 9 (N): H 8.463 8.463 8.279 0.184 RESID 10 (V): N 121.649 121.649 126.166 -4.517 RESID 10 (V): HA 4.427 4.427 4.455 -0.028 RESID 10 (V): C 174.237 174.237 175.228 -0.991 RESID 10 (V): CA 59.809 59.809 59.826 -0.017 RESID 10 (V): CB 32.642 32.642 31.495 1.147 RESID 10 (V): H 8.124 8.124 8.551 -0.427 RESID 11 (P): HA 4.411 4.411 4.426 -0.015 RESID 11 (P): C 176.429 176.429 176.831 -0.402 RESID 11 (P): CA 63.129 63.129 63.024 0.105 RESID 11 (P): CB 32.099 32.099 32.289 -0.190 RESID 12 (A): N 124.526 124.526 121.575 2.951 RESID 12 (A): HA 4.364 4.364 4.288 0.076 RESID 12 (A): C 177.884 177.884 176.544 1.340 RESID 12 (A): CA 52.258 52.258 52.536 -0.278 RESID 12 (A): CB 19.434 19.434 17.906 1.528 RESID 12 (A): H 8.416 8.416 8.087 0.329 RESID 13 (G): N 108.168 108.168 106.070 2.098 RESID 13 (G): C 171.855 171.855 172.685 -0.830 RESID 13 (G): CA 44.542 44.542 44.963 -0.421 RESID 13 (G): H 8.207 8.207 8.130 0.077 RESID 14 (P): HA 4.424 4.424 4.240 0.184 RESID 14 (P): C 177.176 177.176 178.343 -1.167 RESID 14 (P): CA 63.197 63.197 64.555 -1.358 RESID 14 (P): CB 32.086 32.086 32.044 0.042 RESID 15 (A): N 124.413 124.413 117.462 6.951 RESID 15 (A): HA 4.350 4.350 4.014 0.336 RESID 15 (A): C 178.388 178.388 178.083 0.305 RESID 15 (A): CA 52.684 52.684 53.412 -0.728 RESID 15 (A): CB 19.033 19.033 17.268 1.764 RESID 15 (A): H 8.519 8.519 8.104 0.415 RESID 16 (G): N 108.200 108.200 107.106 1.094 RESID 16 (G): C 174.753 174.753 174.336 0.417 RESID 16 (G): CA 45.374 45.374 44.057 1.317 RESID 16 (G): H 8.379 8.379 8.041 0.338 RESID 17 (G): N 108.480 108.480 106.814 1.666 RESID 17 (G): C 174.065 174.065 174.474 -0.409 RESID 17 (G): CA 45.173 45.173 44.268 0.905 RESID 17 (G): H 8.248 8.248 7.924 0.324 RESID 18 (Q): N 119.688 119.688 121.000 -1.312 RESID 18 (Q): HA 4.340 4.340 3.788 0.552 RESID 18 (Q): C 175.834 175.834 175.301 0.533 RESID 18 (Q): CA 55.815 55.815 57.908 -2.093 RESID 18 (Q): CB 29.330 29.330 27.921 1.409 RESID 18 (Q): H 8.312 8.312 8.755 -0.443 RESID 19 (Q): N 122.017 122.017 121.893 0.124 RESID 19 (Q): HA 4.375 4.375 4.398 -0.023 RESID 19 (Q): C 175.785 175.785 175.352 0.433 RESID 19 (Q): CA 55.805 55.805 55.181 0.625 RESID 19 (Q): CB 29.620 29.620 28.806 0.814 RESID 19 (Q): H 8.523 8.523 8.017 0.506 RESID 20 (V): N 122.351 122.351 122.880 -0.529 RESID 20 (V): HA 4.018 4.018 3.706 0.312 RESID 20 (V): C 175.086 175.086 175.171 -0.085 RESID 20 (V): CA 62.307 62.307 63.129 -0.822 RESID 20 (V): CB 33.216 33.216 31.088 2.128 RESID 20 (V): H 8.348 8.348 8.181 0.167 RESID 21 (D): N 125.283 125.283 124.376 0.907 RESID 21 (D): HA 4.726 4.726 4.545 0.181 RESID 21 (D): C 177.381 177.381 177.429 -0.048 RESID 21 (D): CA 53.302 53.302 54.085 -0.783 RESID 21 (D): CB 40.855 40.855 41.187 -0.332 RESID 21 (D): H 8.544 8.544 8.450 0.094 RESID 22 (L): N 126.531 126.531 125.945 0.586 RESID 22 (L): HA 4.066 4.066 4.073 -0.007 RESID 22 (L): C 178.265 178.265 177.924 0.341 RESID 22 (L): CA 57.590 57.590 57.710 -0.120 RESID 22 (L): CB 42.148 42.148 40.878 1.270 RESID 22 (L): H 8.787 8.787 8.052 0.735 RESID 23 (A): N 120.452 120.452 120.065 0.387 RESID 23 (A): HA 4.194 4.194 4.827 -0.633 RESID 23 (A): C 178.142 178.142 179.566 -1.424 RESID 23 (A): CA 54.124 54.124 54.068 0.056 RESID 23 (A): CB 18.156 18.156 18.479 -0.323 RESID 23 (A): H 8.513 8.513 7.704 0.809 RESID 24 (S): N 111.063 111.063 114.025 -2.962 RESID 24 (S): HA 4.339 4.339 4.425 -0.086 RESID 24 (S): C 174.286 174.286 176.007 -1.721 RESID 24 (S): CA 60.101 60.101 60.443 -0.342 RESID 24 (S): CB 63.638 63.638 63.571 0.067 RESID 24 (S): H 7.760 7.760 8.311 -0.551 RESID 25 (V): N 117.027 117.027 120.344 -3.317 RESID 25 (V): HA 4.326 4.326 4.032 0.294 RESID 25 (V): C 175.146 175.146 175.654 -0.508 RESID 25 (V): CA 62.787 62.787 63.432 -0.645 RESID 25 (V): CB 34.183 34.183 32.909 1.274 RESID 25 (V): H 7.313 7.313 7.683 -0.370 RESID 26 (L): N 121.654 121.654 121.837 -0.183 RESID 26 (L): HA 4.463 4.463 4.622 -0.159 RESID 26 (L): C 173.820 173.820 175.449 -1.629 RESID 26 (L): CA 52.806 52.806 53.355 -0.549 RESID 26 (L): CB 39.543 39.543 41.639 -2.096 RESID 26 (L): H 8.334 8.334 8.201 0.133 RESID 27 (T): N 108.991 108.991 114.666 -5.675 RESID 27 (T): HA 4.633 4.633 4.975 -0.342 RESID 27 (T): C 173.967 173.967 174.181 -0.214 RESID 27 (T): CA 59.363 59.363 59.135 0.228 RESID 27 (T): CB 68.558 68.558 68.597 -0.039 RESID 27 (T): H 6.617 6.617 8.276 -1.659 RESID 28 (P): HA 3.716 3.716 3.625 0.091 RESID 28 (P): C 177.534 177.534 178.316 -0.782 RESID 28 (P): CA 66.107 66.107 65.291 0.816 RESID 28 (P): CB 31.698 31.698 31.110 0.588 RESID 29 (E): N 114.505 114.505 116.211 -1.706 RESID 29 (E): HA 3.848 3.848 4.076 -0.228 RESID 29 (E): C 178.609 178.609 177.500 1.109 RESID 29 (E): CA 59.848 59.848 58.653 1.195 RESID 29 (E): CB 29.137 29.137 28.727 0.410 RESID 29 (E): H 8.330 8.330 8.806 -0.476 RESID 30 (I): N 118.615 118.615 118.591 0.024 RESID 30 (I): HA 3.818 3.818 3.931 -0.113 RESID 30 (I): C 177.209 177.209 177.544 -0.335 RESID 30 (I): CA 63.237 63.237 63.412 -0.175 RESID 30 (I): CB 38.696 38.696 38.609 0.087 RESID 30 (I): H 7.257 7.257 7.521 -0.264 RESID 31 (M): N 111.899 111.899 117.069 -5.170 RESID 31 (M): HA 4.534 4.534 4.177 0.357 RESID 31 (M): C 178.584 178.584 177.784 0.800 RESID 31 (M): CA 53.801 53.801 55.181 -1.379 RESID 31 (M): CB 30.620 30.620 31.493 -0.873 RESID 31 (M): H 8.206 8.206 7.862 0.344 RESID 32 (A): N 124.526 124.526 124.141 0.385 RESID 32 (A): HA 4.092 4.092 4.057 0.035 RESID 32 (A): C 175.174 175.174 176.445 -1.271 RESID 32 (A): CA 57.902 57.902 57.198 0.704 RESID 32 (A): CB 15.909 15.909 15.989 -0.080 RESID 32 (A): H 8.416 8.416 8.091 0.325 RESID 33 (P): HA 4.293 4.293 4.304 -0.011 RESID 33 (P): C 178.002 178.002 176.869 1.133 RESID 33 (P): CA 65.300 65.300 64.804 0.496 RESID 33 (P): CB 31.202 31.202 31.376 -0.174 RESID 34 (I): N 116.007 116.007 117.018 -1.011 RESID 34 (I): HA 3.098 3.098 2.845 0.253 RESID 34 (I): C 176.914 176.914 177.836 -0.922 RESID 34 (I): CA 64.231 64.231 63.737 0.494 RESID 34 (I): CB 38.638 38.638 37.892 0.746 RESID 34 (I): H 6.426 6.426 7.116 -0.690 RESID 35 (L): N 113.851 113.851 120.969 -7.118 RESID 35 (L): HA 3.908 3.908 4.174 -0.266 RESID 35 (L): C 176.865 176.865 177.647 -0.782 RESID 35 (L): CA 56.152 56.152 56.873 -0.721 RESID 35 (L): CB 42.046 42.046 41.835 0.211 RESID 35 (L): H 8.135 8.135 8.542 -0.407 RESID 36 (A): N 115.531 115.531 118.520 -2.989 RESID 36 (A): HA 4.010 4.010 4.206 -0.196 RESID 36 (A): C 176.497 176.497 177.211 -0.714 RESID 36 (A): CA 52.308 52.308 52.869 -0.561 RESID 36 (A): CB 19.114 19.114 19.230 -0.116 RESID 36 (A): H 7.340 7.340 7.351 -0.011 RESID 37 (N): N 119.135 119.135 118.832 0.303 RESID 37 (N): HA 4.594 4.594 4.763 -0.169 RESID 37 (N): C 175.613 175.613 176.338 -0.725 RESID 37 (N): CA 54.564 54.564 53.038 1.526 RESID 37 (N): CB 40.740 40.740 39.830 0.910 RESID 37 (N): H 7.208 7.208 7.743 -0.535 RESID 38 (A): N 130.194 130.194 129.762 0.432 RESID 38 (A): HA 3.989 3.989 3.978 0.011 RESID 38 (A): C 179.714 179.714 179.116 0.598 RESID 38 (A): CA 55.721 55.721 55.180 0.541 RESID 38 (A): CB 18.879 18.879 18.739 0.140 RESID 38 (A): H 9.169 9.169 8.938 0.231 RESID 39 (D): N 118.429 118.429 118.024 0.405 RESID 39 (D): HA 4.529 4.529 4.655 -0.126 RESID 39 (D): C 179.223 179.223 178.830 0.393 RESID 39 (D): CA 57.618 57.618 57.525 0.093 RESID 39 (D): CB 40.536 40.536 41.266 -0.730 RESID 39 (D): H 7.875 7.875 8.828 -0.953 RESID 40 (V): N 122.487 122.487 116.223 6.264 RESID 40 (V): HA 3.400 3.400 3.762 -0.362 RESID 40 (V): C 178.560 178.560 177.639 0.921 RESID 40 (V): CA 67.110 67.110 65.478 1.632 RESID 40 (V): CB 31.550 31.550 31.922 -0.372 RESID 40 (V): H 8.553 8.553 7.423 1.130 RESID 41 (Q): N 117.346 117.346 120.087 -2.741 RESID 41 (Q): HA 3.679 3.679 3.991 -0.312 RESID 41 (Q): C 178.609 178.609 178.720 -0.111 RESID 41 (Q): CA 61.220 61.220 59.300 1.920 RESID 41 (Q): CB 26.851 26.851 28.423 -1.572 RESID 41 (Q): H 8.682 8.682 8.058 0.624 RESID 42 (E): N 117.437 117.437 119.681 -2.244 RESID 42 (E): HA 4.058 4.058 4.084 -0.026 RESID 42 (E): C 178.683 178.683 178.497 0.186 RESID 42 (E): CA 59.653 59.653 58.891 0.762 RESID 42 (E): CB 29.668 29.668 29.387 0.281 RESID 42 (E): H 7.746 7.746 8.076 -0.330 RESID 43 (R): N 115.123 115.123 116.633 -1.510 RESID 43 (R): HA 4.226 4.226 4.167 0.059 RESID 43 (R): C 176.890 176.890 177.796 -0.906 RESID 43 (R): CA 56.570 56.570 57.878 -1.308 RESID 43 (R): CB 30.047 30.047 29.960 0.087 RESID 43 (R): H 7.431 7.431 7.570 -0.139 RESID 44 (L): N 117.235 117.235 118.972 -1.737 RESID 44 (L): HA 4.442 4.442 4.406 0.036 RESID 44 (L): C 177.528 177.528 178.886 -1.358 RESID 44 (L): CA 56.133 56.133 55.842 0.291 RESID 44 (L): CB 41.713 41.713 41.830 -0.117 RESID 44 (L): H 7.838 7.838 7.587 0.251 RESID 45 (L): N 118.929 118.929 121.714 -2.785 RESID 45 (L): HA 4.111 4.111 4.050 0.061 RESID 45 (L): C 175.956 175.956 176.768 -0.812 RESID 45 (L): CA 59.561 59.561 60.330 -0.769 RESID 45 (L): CB 40.081 40.081 38.967 1.114 RESID 45 (L): H 7.371 7.371 7.923 -0.552 RESID 46 (P): HA 4.218 4.218 4.110 0.108 RESID 46 (P): C 176.530 176.530 176.925 -0.395 RESID 46 (P): CA 65.055 65.055 65.063 -0.008 RESID 46 (P): CB 30.885 30.885 31.044 -0.159 RESID 47 (Y): N 114.451 114.451 113.559 0.892 RESID 47 (Y): HA 4.403 4.403 4.695 -0.292 RESID 47 (Y): C 174.974 174.974 175.176 -0.202 RESID 47 (Y): CA 57.284 57.284 56.853 0.431 RESID 47 (Y): CB 38.288 38.288 38.678 -0.390 RESID 47 (Y): H 7.901 7.901 7.677 0.224 RESID 48 (L): N 124.290 124.290 124.642 -0.352 RESID 48 (L): HA 4.643 4.643 4.386 0.257 RESID 48 (L): C 175.097 175.097 175.258 -0.161 RESID 48 (L): CA 53.350 53.350 53.523 -0.173 RESID 48 (L): CB 43.576 43.576 42.779 0.797 RESID 48 (L): H 7.524 7.524 7.281 0.243 RESID 49 (P): HA 4.412 4.412 4.505 -0.093 RESID 49 (P): C 176.351 176.351 176.189 0.162 RESID 49 (P): CA 62.669 62.669 63.235 -0.566 RESID 49 (P): CB 32.153 32.153 32.154 -0.001 RESID 50 (S): N 115.906 115.906 119.448 -3.542 RESID 50 (S): HA 4.200 4.200 4.428 -0.228 RESID 50 (S): C 176.030 176.030 175.620 0.410 RESID 50 (S): CA 59.744 59.744 59.524 0.220 RESID 50 (S): CB 63.201 63.201 63.164 0.036 RESID 50 (S): H 8.388 8.388 8.656 -0.268 RESID 51 (G): N 113.882 113.882 114.628 -0.746 RESID 51 (G): C 174.139 174.139 174.421 -0.282 RESID 51 (G): CA 45.354 45.354 45.158 0.195 RESID 51 (G): H 8.752 8.752 8.745 0.007 RESID 52 (E): N 119.796 119.796 121.201 -1.405 RESID 52 (E): HA 4.580 4.580 4.687 -0.107 RESID 52 (E): C 175.171 175.171 175.373 -0.202 RESID 52 (E): CA 55.387 55.387 55.490 -0.103 RESID 52 (E): CB 31.070 31.070 30.658 0.412 RESID 52 (E): H 7.778 7.778 7.748 0.030 RESID 53 (S): N 114.056 114.056 113.732 0.324 RESID 53 (S): HA 4.690 4.690 4.723 -0.033 RESID 53 (S): C 173.451 173.451 173.524 -0.073 RESID 53 (S): CA 57.553 57.553 57.412 0.141 RESID 53 (S): CB 65.558 65.558 65.476 0.082 RESID 53 (S): H 8.476 8.476 8.225 0.251 RESID 54 (L): N 123.576 123.576 123.298 0.278 RESID 54 (L): HA 4.688 4.688 4.605 0.083 RESID 54 (L): C 174.999 174.999 175.010 -0.011 RESID 54 (L): CA 52.525 52.525 52.999 -0.474 RESID 54 (L): CB 42.576 42.576 41.620 0.956 RESID 54 (L): H 8.640 8.640 8.333 0.307 RESID 55 (P): HA 4.516 4.516 4.700 -0.184 RESID 55 (P): C 175.771 175.771 176.795 -1.024 RESID 55 (P): CA 62.600 62.600 62.251 0.349 RESID 55 (P): CB 32.288 32.288 32.423 -0.135 RESID 56 (Q): N 117.006 117.006 121.317 -4.311 RESID 56 (Q): HA 4.459 4.459 4.322 0.137 RESID 56 (Q): C 176.325 176.325 176.706 -0.381 RESID 56 (Q): CA 56.637 56.637 56.719 -0.083 RESID 56 (Q): CB 31.129 31.129 30.098 1.031 RESID 56 (Q): H 8.720 8.720 8.653 0.067 RESID 57 (T): N 107.255 107.255 111.101 -3.846 RESID 57 (T): HA 4.735 4.735 4.525 0.210 RESID 57 (T): C 174.409 174.409 175.227 -0.818 RESID 57 (T): CA 59.681 59.681 60.728 -1.047 RESID 57 (T): CB 72.075 72.075 70.948 1.127 RESID 57 (T): H 7.515 7.515 8.476 -0.961 RESID 58 (A): N 125.331 125.331 127.300 -1.969 RESID 58 (A): HA 3.951 3.951 3.946 0.005 RESID 58 (A): C 179.346 179.346 179.486 -0.140 RESID 58 (A): CA 54.853 54.853 55.018 -0.165 RESID 58 (A): CB 17.836 17.836 18.147 -0.311 RESID 58 (A): H 8.976 8.976 8.901 0.075 RESID 59 (D): N 116.879 116.879 117.721 -0.842 RESID 59 (D): HA 4.315 4.315 4.329 -0.014 RESID 59 (D): C 177.921 177.921 177.995 -0.074 RESID 59 (D): CA 57.133 57.133 57.415 -0.282 RESID 59 (D): CB 41.049 41.049 40.665 0.384 RESID 59 (D): H 8.484 8.484 8.683 -0.199 RESID 60 (E): N 118.157 118.157 119.040 -0.883 RESID 60 (E): HA 4.146 4.146 4.094 0.052 RESID 60 (E): C 179.567 179.567 179.013 0.554 RESID 60 (E): CA 58.737 58.737 58.811 -0.074 RESID 60 (E): CB 30.733 30.733 29.253 1.480 RESID 60 (E): H 7.737 7.737 7.537 0.200 RESID 61 (I): N 120.988 120.988 122.080 -1.092 RESID 61 (I): HA 3.654 3.654 3.594 0.060 RESID 61 (I): C 175.907 175.907 177.950 -2.043 RESID 61 (I): CA 64.350 64.350 65.545 -1.195 RESID 61 (I): CB 37.263 37.263 37.759 -0.496 RESID 61 (I): H 7.948 7.948 8.104 -0.156 RESID 62 (Q): N 116.321 116.321 118.432 -2.111 RESID 62 (Q): HA 3.886 3.886 3.928 -0.042 RESID 62 (Q): C 177.135 177.135 178.696 -1.561 RESID 62 (Q): CA 58.441 58.441 58.685 -0.244 RESID 62 (Q): CB 29.241 29.241 27.909 1.332 RESID 62 (Q): H 8.062 8.062 7.810 0.252 RESID 63 (N): N 113.530 113.530 116.794 -3.264 RESID 63 (N): HA 4.837 4.837 4.535 0.302 RESID 63 (N): C 176.423 176.423 177.172 -0.749 RESID 63 (N): CA 54.726 54.726 55.720 -0.994 RESID 63 (N): CB 40.231 40.231 38.350 1.881 RESID 63 (N): H 8.157 8.157 8.211 -0.054 RESID 64 (T): N 112.828 112.828 114.383 -1.555 RESID 64 (T): HA 4.468 4.468 4.267 0.201 RESID 64 (T): C 174.900 174.900 175.130 -0.230 RESID 64 (T): CA 63.656 63.656 64.849 -1.193 RESID 64 (T): CB 70.069 70.069 69.786 0.283 RESID 64 (T): H 8.052 8.052 8.314 -0.262 RESID 65 (L): N 121.163 121.163 118.737 2.426 RESID 65 (L): HA 4.452 4.452 4.415 0.037 RESID 65 (L): C 177.970 177.970 178.134 -0.164 RESID 65 (L): CA 55.758 55.758 56.357 -0.599 RESID 65 (L): CB 41.971 41.971 42.713 -0.742 RESID 65 (L): H 7.658 7.658 7.977 -0.319 RESID 68 (P): HA 4.271 4.271 4.692 -0.421 RESID 68 (P): C 179.697 179.697 179.129 0.568 RESID 68 (P): CA 65.786 65.786 65.817 -0.031 RESID 68 (P): CB 31.335 31.335 31.889 -0.554 RESID 69 (Q): N 117.154 117.154 116.839 0.315 RESID 69 (Q): HA 4.195 4.195 4.148 0.047 RESID 69 (Q): C 179.121 179.121 178.340 0.781 RESID 69 (Q): CA 58.598 58.598 58.279 0.319 RESID 69 (Q): CB 29.159 29.159 28.145 1.014 RESID 69 (Q): H 7.567 7.567 8.124 -0.557 RESID 70 (F): N 123.399 123.399 122.013 1.386 RESID 70 (F): HA 4.164 4.164 4.168 -0.004 RESID 70 (F): C 176.816 176.816 176.911 -0.095 RESID 70 (F): CA 61.873 61.873 61.180 0.693 RESID 70 (F): CB 38.765 38.765 39.024 -0.259 RESID 70 (F): H 8.952 8.952 7.662 1.290 RESID 71 (Q): N 117.543 117.543 118.228 -0.685 RESID 71 (Q): HA 3.708 3.708 3.615 0.093 RESID 71 (Q): C 179.444 179.444 178.298 1.146 RESID 71 (Q): CA 59.289 59.289 59.117 0.172 RESID 71 (Q): CB 27.736 27.736 28.300 -0.564 RESID 71 (Q): H 8.548 8.548 8.598 -0.050 RESID 72 (Q): N 119.855 119.855 119.541 0.314 RESID 72 (Q): HA 4.146 4.146 4.099 0.047 RESID 72 (Q): C 178.830 178.830 178.032 0.798 RESID 72 (Q): CA 59.117 59.117 58.794 0.323 RESID 72 (Q): CB 28.608 28.608 28.779 -0.171 RESID 72 (Q): H 7.924 7.924 7.642 0.282 RESID 73 (A): N 124.052 124.052 121.731 2.321 RESID 73 (A): HA 4.152 4.152 4.071 0.081 RESID 73 (A): C 179.616 179.616 179.419 0.197 RESID 73 (A): CA 55.371 55.371 54.741 0.630 RESID 73 (A): CB 16.831 16.831 18.506 -1.675 RESID 73 (A): H 7.947 7.947 7.839 0.108 RESID 74 (L): N 117.950 117.950 119.024 -1.074 RESID 74 (L): HA 3.833 3.833 4.024 -0.191 RESID 74 (L): C 179.739 179.739 178.586 1.153 RESID 74 (L): CA 57.329 57.329 55.903 1.426 RESID 74 (L): CB 41.286 41.286 41.182 0.104 RESID 74 (L): H 8.414 8.414 8.193 0.221 RESID 75 (G): N 108.874 108.874 107.686 1.188 RESID 75 (G): C 176.939 176.939 175.677 1.262 RESID 75 (G): CA 47.108 47.108 47.389 -0.281 RESID 75 (G): H 8.131 8.131 8.009 0.122 RESID 76 (M): N 122.549 122.549 119.927 2.622 RESID 76 (M): HA 4.009 4.009 4.130 -0.121 RESID 76 (M): C 176.890 176.890 177.558 -0.668 RESID 76 (M): CA 59.240 59.240 58.576 0.664 RESID 76 (M): CB 33.773 33.773 32.288 1.485 RESID 76 (M): H 7.785 7.785 7.575 0.210 RESID 77 (F): N 118.831 118.831 121.653 -2.822 RESID 77 (F): HA 3.748 3.748 4.026 -0.278 RESID 77 (F): C 175.883 175.883 177.154 -1.271 RESID 77 (F): CA 61.756 61.756 61.807 -0.051 RESID 77 (F): CB 39.119 39.119 39.156 -0.036 RESID 77 (F): H 8.415 8.415 7.665 0.750 RESID 78 (S): N 114.446 114.446 115.536 -1.090 RESID 78 (S): HA 3.607 3.607 3.885 -0.278 RESID 78 (S): C 175.637 175.637 175.969 -0.332 RESID 78 (S): CA 61.685 61.685 61.681 0.004 RESID 78 (S): CB 62.908 62.908 62.946 -0.038 RESID 78 (S): H 8.789 8.789 8.462 0.327 RESID 79 (A): N 123.856 123.856 123.064 0.792 RESID 79 (A): HA 3.880 3.880 3.826 0.054 RESID 79 (A): C 180.082 180.082 178.997 1.085 RESID 79 (A): CA 54.847 54.847 54.627 0.220 RESID 79 (A): CB 17.305 17.305 17.480 -0.175 RESID 79 (A): H 7.339 7.339 7.703 -0.364 RESID 80 (A): N 120.779 120.779 120.614 0.165 RESID 80 (A): HA 3.889 3.889 3.944 -0.055 RESID 80 (A): C 180.696 180.696 179.125 1.571 RESID 80 (A): CA 54.375 54.375 54.333 0.042 RESID 80 (A): CB 18.152 18.152 18.367 -0.215 RESID 80 (A): H 7.615 7.615 7.395 0.220 RESID 81 (L): N 122.379 122.379 120.317 2.062 RESID 81 (L): HA 3.652 3.652 3.692 -0.040 RESID 81 (L): C 180.942 180.942 178.837 2.105 RESID 81 (L): CA 57.263 57.263 57.564 -0.301 RESID 81 (L): CB 41.313 41.313 41.730 -0.417 RESID 81 (L): H 8.774 8.774 7.830 0.944 RESID 82 (A): N 122.212 122.212 120.158 2.054 RESID 82 (A): HA 4.329 4.329 4.160 0.169 RESID 82 (A): C 178.044 178.044 179.911 -1.867 RESID 82 (A): CA 54.089 54.089 54.423 -0.334 RESID 82 (A): CB 18.152 18.152 18.137 0.014 RESID 82 (A): H 8.244 8.244 8.463 -0.220 RESID 83 (S): N 110.518 110.518 113.573 -3.055 RESID 83 (S): HA 4.447 4.447 4.209 0.238 RESID 83 (S): C 175.760 175.760 175.613 0.147 RESID 83 (S): CA 59.827 59.827 60.030 -0.203 RESID 83 (S): CB 64.836 64.836 63.389 1.446 RESID 83 (S): H 7.375 7.375 7.805 -0.430 RESID 84 (G): N 109.085 109.085 108.195 0.890 RESID 84 (G): C 176.374 176.374 176.185 0.189 RESID 84 (G): CA 46.059 46.059 45.652 0.407 RESID 84 (G): H 7.820 7.820 7.874 -0.054 RESID 85 (Q): N 116.221 116.221 120.767 -4.546 RESID 85 (Q): HA 4.237 4.237 4.165 0.072 RESID 85 (Q): C 176.693 176.693 176.623 0.070 RESID 85 (Q): CA 57.123 57.123 57.718 -0.595 RESID 85 (Q): CB 29.627 29.627 28.952 0.675 RESID 85 (Q): H 7.879 7.879 7.822 0.057 RESID 86 (L): N 114.634 114.634 118.927 -4.293 RESID 86 (L): HA 4.436 4.436 4.535 -0.099 RESID 86 (L): C 177.855 177.855 176.995 0.860 RESID 86 (L): CA 54.567 54.567 53.400 1.167 RESID 86 (L): CB 42.206 42.206 42.330 -0.124 RESID 86 (L): H 8.193 8.193 7.547 0.646 RESID 87 (G): N 107.332 107.332 109.081 -1.749 RESID 87 (G): C 173.746 173.746 173.894 -0.148 RESID 87 (G): CA 49.321 49.321 47.596 1.725 RESID 87 (G): H 7.674 7.674 7.685 -0.011 RESID 88 (P): HA 4.450 4.450 4.294 0.156 RESID 88 (P): C 177.801 177.801 178.298 -0.497 RESID 88 (P): CA 64.842 64.842 65.084 -0.242 RESID 88 (P): CB 32.188 32.188 31.226 0.962 RESID 89 (L): N 114.355 114.355 117.067 -2.712 RESID 89 (L): HA 4.392 4.392 4.147 0.245 RESID 89 (L): C 178.461 178.461 178.884 -0.423 RESID 89 (L): CA 55.564 55.564 57.239 -1.675 RESID 89 (L): CB 42.794 42.794 41.251 1.543 RESID 89 (L): H 7.515 7.515 8.002 -0.487 RESID 90 (M): N 114.141 114.141 118.610 -4.469 RESID 90 (M): HA 4.957 4.957 4.683 0.274 RESID 90 (M): C 177.381 177.381 177.833 -0.452 RESID 90 (M): CA 55.778 55.778 55.763 0.015 RESID 90 (M): CB 31.794 31.794 31.189 0.605 RESID 90 (M): H 7.795 7.795 8.206 -0.411 RESID 91 (C): N 116.330 116.330 117.551 -1.221 RESID 91 (C): HA 4.422 4.422 4.289 0.133 RESID 91 (C): C 175.932 175.932 176.340 -0.408 RESID 91 (C): CA 60.075 60.075 60.848 -0.773 RESID 91 (C): CB 27.156 27.156 27.321 -0.165 RESID 91 (C): H 8.027 8.027 7.715 0.312 RESID 92 (Q): N 118.006 118.006 119.940 -1.934 RESID 92 (Q): HA 4.364 4.364 4.124 0.240 RESID 92 (Q): C 175.932 175.932 176.084 -0.152 RESID 92 (Q): CA 56.673 56.673 57.211 -0.538 RESID 92 (Q): CB 28.813 28.813 27.735 1.078 RESID 92 (Q): H 7.385 7.385 7.483 -0.098 RESID 93 (F): N 116.985 116.985 119.051 -2.066 RESID 93 (F): HA 4.837 4.837 4.779 0.058 RESID 93 (F): C 175.465 175.465 175.672 -0.207 RESID 93 (F): CA 58.373 58.373 57.625 0.748 RESID 93 (F): CB 40.326 40.326 39.756 0.570 RESID 93 (F): H 7.549 7.549 7.234 0.315 RESID 94 (G): N 110.198 110.198 109.374 0.824 RESID 94 (G): C 174.728 174.728 175.019 -0.291 RESID 94 (G): CA 46.713 46.713 45.722 0.991 RESID 94 (G): H 8.394 8.394 7.502 0.892 RESID 95 (L): N 118.734 118.734 122.153 -3.419 RESID 95 (L): HA 4.481 4.481 4.497 -0.016 RESID 95 (L): C 173.992 173.992 175.457 -1.465 RESID 95 (L): CA 53.115 53.115 53.564 -0.449 RESID 95 (L): CB 40.183 40.183 42.124 -1.942 RESID 95 (L): H 8.007 8.007 7.552 0.455 RESID 96 (P): HA 4.501 4.501 4.300 0.201 RESID 96 (P): C 177.779 177.779 177.769 0.010 RESID 96 (P): CA 62.721 62.721 63.399 -0.678 RESID 96 (P): CB 32.309 32.309 32.137 0.172 RESID 97 (A): N 128.262 128.262 126.807 1.455 RESID 97 (A): HA 4.014 4.014 3.951 0.063 RESID 97 (A): C 180.402 180.402 179.412 0.990 RESID 97 (A): CA 55.863 55.863 55.152 0.711 RESID 97 (A): CB 18.112 18.112 18.877 -0.764 RESID 97 (A): H 9.103 9.103 8.846 0.257 RESID 98 (E): N 116.009 116.009 119.071 -3.062 RESID 98 (E): HA 4.074 4.074 4.008 0.066 RESID 98 (E): C 179.861 179.861 178.347 1.514 RESID 98 (E): CA 59.867 59.867 59.289 0.577 RESID 98 (E): CB 29.281 29.281 28.917 0.364 RESID 98 (E): H 9.711 9.711 8.780 0.931 RESID 99 (A): N 121.813 121.813 122.895 -1.082 RESID 99 (A): HA 4.001 4.001 4.044 -0.043 RESID 99 (A): C 178.535 178.535 179.567 -1.032 RESID 99 (A): CA 54.696 54.696 54.602 0.094 RESID 99 (A): CB 18.322 18.322 18.083 0.239 RESID 99 (A): H 7.652 7.652 7.811 -0.159 RESID 100 (V): N 120.280 120.280 119.378 0.902 RESID 100 (V): HA 3.396 3.396 3.860 -0.464 RESID 100 (V): C 178.363 178.363 177.527 0.836 RESID 100 (V): CA 67.552 67.552 65.996 1.556 RESID 100 (V): CB 31.645 31.645 31.993 -0.348 RESID 100 (V): H 7.575 7.575 8.626 -1.051 RESID 101 (E): N 119.439 119.439 120.670 -1.231 RESID 101 (E): HA 4.195 4.195 3.991 0.204 RESID 101 (E): C 178.953 178.953 178.583 0.370 RESID 101 (E): CA 59.366 59.366 59.551 -0.185 RESID 101 (E): CB 29.160 29.160 29.217 -0.057 RESID 101 (E): H 8.321 8.321 8.353 -0.032 RESID 102 (A): N 120.423 120.423 121.471 -1.048 RESID 102 (A): HA 4.245 4.245 4.112 0.133 RESID 102 (A): C 180.156 180.156 179.739 0.417 RESID 102 (A): CA 55.210 55.210 55.147 0.063 RESID 102 (A): CB 18.152 18.152 18.161 -0.009 RESID 102 (A): H 7.558 7.558 8.157 -0.599 RESID 103 (A): N 119.493 119.493 121.238 -1.745 RESID 103 (A): HA 3.903 3.903 3.880 0.023 RESID 103 (A): C 180.328 180.328 179.753 0.575 RESID 103 (A): CA 54.802 54.802 55.126 -0.324 RESID 103 (A): CB 18.123 18.123 18.285 -0.162 RESID 103 (A): H 8.425 8.425 8.421 0.004 RESID 104 (N): N 119.350 119.350 115.053 4.297 RESID 104 (N): HA 4.583 4.583 4.424 0.159 RESID 104 (N): C 176.792 176.792 177.098 -0.306 RESID 104 (N): CA 56.005 56.005 55.749 0.256 RESID 104 (N): CB 38.334 38.334 38.702 -0.368 RESID 104 (N): H 8.401 8.401 8.211 0.190 RESID 105 (K): N 117.002 117.002 116.743 0.259 RESID 105 (K): HA 4.360 4.360 4.265 0.095 RESID 105 (K): C 176.718 176.718 177.756 -1.038 RESID 105 (K): CA 56.252 56.252 56.011 0.240 RESID 105 (K): CB 33.310 33.310 32.732 0.578 RESID 105 (K): H 7.657 7.657 8.068 -0.411 RESID 106 (G): N 108.960 108.960 108.881 0.079 RESID 106 (G): C 173.034 173.034 173.776 -0.742 RESID 106 (G): CA 46.114 46.114 45.130 0.984 RESID 106 (G): H 7.737 7.737 7.831 -0.094 RESID 107 (D): N 118.849 118.849 120.860 -2.011 RESID 107 (D): HA 4.749 4.749 5.034 -0.285 RESID 107 (D): C 175.318 175.318 176.423 -1.105 RESID 107 (D): CA 52.259 52.259 52.877 -0.618 RESID 107 (D): CB 42.032 42.032 42.093 -0.061 RESID 107 (D): H 7.790 7.790 8.440 -0.650 RESID 108 (V): N 125.282 125.282 122.597 2.685 RESID 108 (V): HA 3.483 3.483 4.020 -0.537 RESID 108 (V): C 177.209 177.209 177.002 0.207 RESID 108 (V): CA 66.569 66.569 65.166 1.403 RESID 108 (V): CB 32.054 32.054 32.014 0.040 RESID 108 (V): H 8.404 8.404 8.560 -0.156 RESID 109 (E): N 120.548 120.548 121.372 -0.824 RESID 109 (E): HA 4.000 4.000 4.152 -0.152 RESID 109 (E): C 179.149 179.149 178.757 0.392 RESID 109 (E): CA 60.077 60.077 58.870 1.207 RESID 109 (E): CB 29.180 29.180 28.845 0.335 RESID 109 (E): H 8.308 8.308 8.061 0.247 RESID 110 (A): N 121.703 121.703 122.582 -0.879 RESID 110 (A): HA 4.088 4.088 4.131 -0.043 RESID 110 (A): C 180.402 180.402 179.265 1.137 RESID 110 (A): CA 54.343 54.343 54.900 -0.557 RESID 110 (A): CB 18.192 18.192 18.236 -0.045 RESID 110 (A): H 8.186 8.186 9.136 -0.950 RESID 111 (F): N 122.282 122.282 120.427 1.855 RESID 111 (F): HA 3.808 3.808 4.074 -0.266 RESID 111 (F): C 175.613 175.613 176.918 -1.305 RESID 111 (F): CA 62.696 62.696 61.533 1.163 RESID 111 (F): CB 39.629 39.629 39.199 0.430 RESID 111 (F): H 8.368 8.368 8.009 0.359 RESID 112 (A): N 120.772 120.772 121.373 -0.601 RESID 112 (A): HA 3.758 3.758 3.869 -0.111 RESID 112 (A): C 179.297 179.297 179.091 0.206 RESID 112 (A): CA 55.634 55.634 55.880 -0.246 RESID 112 (A): CB 18.156 18.156 18.070 0.086 RESID 112 (A): H 8.527 8.527 8.579 -0.052 RESID 113 (K): N 116.702 116.702 119.028 -2.326 RESID 113 (K): HA 3.955 3.955 4.017 -0.062 RESID 113 (K): C 178.830 178.830 178.573 0.257 RESID 113 (K): CA 59.289 59.289 59.114 0.175 RESID 113 (K): CB 32.260 32.260 32.587 -0.327 RESID 113 (K): H 8.104 8.104 7.710 0.394 RESID 114 (A): N 120.004 120.004 121.493 -1.489 RESID 114 (A): HA 4.100 4.100 4.342 -0.242 RESID 114 (A): C 179.714 179.714 179.890 -0.176 RESID 114 (A): CA 54.038 54.038 54.563 -0.525 RESID 114 (A): CB 18.533 18.533 18.391 0.142 RESID 114 (A): H 7.846 7.846 8.370 -0.524 RESID 115 (M): N 114.796 114.796 118.849 -4.053 RESID 115 (M): HA 4.413 4.413 3.950 0.463 RESID 115 (M): C 178.093 178.093 177.886 0.207 RESID 115 (M): CA 54.660 54.660 57.537 -2.877 RESID 115 (M): CB 29.704 29.704 32.033 -2.329 RESID 115 (M): H 7.505 7.505 8.250 -0.745 RESID 116 (Q): N 120.694 120.694 118.278 2.416 RESID 116 (Q): HA 4.112 4.112 4.061 0.051 RESID 116 (Q): C 176.939 176.939 177.957 -1.018 RESID 116 (Q): CA 57.802 57.802 58.502 -0.700 RESID 116 (Q): CB 29.204 29.204 28.130 1.074 RESID 116 (Q): H 7.888 7.888 8.047 -0.159 RESID 117 (N): N 117.693 117.693 115.576 2.117 RESID 117 (N): HA 4.647 4.647 4.577 0.070 RESID 117 (N): C 175.367 175.367 175.586 -0.219 RESID 117 (N): CA 53.878 53.878 54.129 -0.251 RESID 117 (N): CB 38.624 38.624 38.797 -0.173 RESID 117 (N): H 8.235 8.235 8.113 0.122 RESID 118 (N): N 118.439 118.439 118.557 -0.118 RESID 118 (N): HA 4.716 4.716 4.764 -0.048 RESID 118 (N): C 174.385 174.385 175.877 -1.492 RESID 118 (N): CA 53.760 53.760 55.160 -1.400 RESID 118 (N): CB 39.669 39.669 39.906 -0.237 RESID 118 (N): H 7.934 7.934 7.702 0.232 RESID 119 (A): N 123.366 123.366 121.572 1.794 RESID 119 (A): HA 4.324 4.324 4.224 0.100 RESID 119 (A): C 177.234 177.234 177.563 -0.329 RESID 119 (A): CA 52.573 52.573 53.652 -1.079 RESID 119 (A): CB 19.199 19.199 19.137 0.062 RESID 119 (A): H 7.889 7.889 7.879 0.010 RESID 120 (K): N 121.786 121.786 119.609 2.177 RESID 120 (K): HA 4.600 4.600 4.673 -0.073 RESID 120 (K): C 174.483 174.483 174.410 0.073 RESID 120 (K): CA 54.155 54.155 52.297 1.858 RESID 120 (K): CB 32.545 32.545 32.847 -0.302 RESID 120 (K): H 8.212 8.212 7.615 0.597 RESID 121 (P): HA 4.423 4.423 4.511 -0.088 RESID 121 (P): C 176.976 176.976 176.302 0.674 RESID 121 (P): CA 63.133 63.133 62.755 0.378 RESID 121 (P): CB 32.061 32.061 31.237 0.824 RESID 122 (E): N 121.477 121.477 126.424 -4.947 RESID 122 (E): HA 4.250 4.250 4.351 -0.101 RESID 122 (E): C 176.423 176.423 175.611 0.812 RESID 122 (E): CA 56.702 56.702 56.367 0.335 RESID 122 (E): CB 30.255 30.255 28.953 1.302 RESID 122 (E): H 8.624 8.624 8.304 0.320 RESID 123 (Q): N 122.463 122.463 123.307 -0.844 RESID 123 (Q): HA 4.360 4.360 4.483 -0.123 RESID 123 (Q): C 175.637 175.637 174.617 1.020 RESID 123 (Q): CA 55.728 55.728 55.828 -0.099 RESID 123 (Q): CB 29.638 29.638 29.955 -0.317 RESID 123 (Q): H 8.476 8.476 8.189 0.287 RESID 124 (K): N 123.793 123.793 126.180 -2.387 RESID 124 (K): HA 4.355 4.355 4.288 0.067 RESID 124 (K): C 176.497 176.497 177.491 -0.994 RESID 124 (K): CA 56.221 56.221 56.049 0.172 RESID 124 (K): CB 33.133 33.133 33.048 0.085 RESID 124 (K): H 8.484 8.484 8.421 0.063 RESID 125 (E): N 122.779 122.779 117.927 4.852 RESID 125 (E): HA 4.270 4.270 3.926 0.344 RESID 125 (E): C 176.963 176.963 177.754 -0.791 RESID 125 (E): CA 56.769 56.769 58.250 -1.481 RESID 125 (E): CB 30.225 30.225 28.846 1.379 RESID 125 (E): H 8.588 8.588 8.503 0.085 RESID 126 (G): N 110.231 110.231 111.683 -1.452 RESID 126 (G): C 173.844 173.844 173.894 -0.050 RESID 126 (G): CA 45.272 45.272 45.634 -0.362 RESID 126 (G): H 8.502 8.502 8.238 0.264 RESID 127 (D): N 120.753 120.753 124.940 -4.187 RESID 127 (D): HA 4.692 4.692 4.796 -0.104 RESID 127 (D): C 176.718 176.718 176.771 -0.053 RESID 127 (D): CA 54.349 54.349 53.719 0.630 RESID 127 (D): CB 41.333 41.333 41.460 -0.127 RESID 127 (D): H 8.285 8.285 8.218 0.067 RESID 128 (T): N 114.639 114.639 119.936 -5.297 RESID 128 (T): HA 4.312 4.312 4.384 -0.072 RESID 128 (T): C 174.704 174.704 175.193 -0.489 RESID 128 (T): CA 62.087 62.087 63.263 -1.176 RESID 128 (T): CB 69.695 69.695 69.592 0.103 RESID 128 (T): H 8.192 8.192 8.431 -0.239 RESID 129 (K): N 123.646 123.646 118.629 5.017 RESID 129 (K): HA 4.358 4.358 3.982 0.376 RESID 129 (K): C 176.251 176.251 174.984 1.267 RESID 129 (K): CA 56.548 56.548 56.671 -0.123 RESID 129 (K): CB 32.900 32.900 30.560 2.340 RESID 129 (K): H 8.363 8.363 8.409 -0.046 RESID 130 (D): N 121.474 121.474 118.561 2.913 RESID 130 (D): HA 4.572 4.572 4.486 0.086 RESID 130 (D): C 175.910 175.910 177.628 -1.718 RESID 130 (D): CA 54.343 54.343 55.204 -0.861 RESID 130 (D): CB 41.276 41.276 41.643 -0.367 RESID 130 (D): H 8.368 8.368 8.024 0.344 RESID 131 (K): N 121.960 121.960 119.614 2.346 RESID 131 (K): HA 4.309 4.309 3.978 0.331 RESID 131 (K): C 176.423 176.423 175.715 0.708 RESID 131 (K): CA 56.267 56.267 58.388 -2.121 RESID 131 (K): CB 33.002 33.002 31.910 1.092 RESID 131 (K): H 8.180 8.180 8.615 -0.435 RESID 132 (K): N 123.479 123.479 119.414 4.065 RESID 132 (K): HA 4.347 4.347 4.494 -0.147 RESID 132 (K): C 176.399 176.399 174.971 1.428 RESID 132 (K): CA 56.221 56.221 55.351 0.870 RESID 132 (K): CB 32.979 32.979 35.449 -2.470 RESID 132 (K): H 8.473 8.473 7.831 0.642 RESID 133 (D): N 121.882 121.882 124.454 -2.572 RESID 133 (D): HA 4.597 4.597 4.649 -0.052 RESID 133 (D): C 176.234 176.234 176.252 -0.018 RESID 133 (D): CA 54.766 54.766 53.752 1.014 RESID 133 (D): CB 41.095 41.095 39.911 1.184 RESID 133 (D): H 8.434 8.434 8.672 -0.238 RESID 134 (E): N 120.653 120.653 119.292 1.361 RESID 134 (E): HA 4.304 4.304 3.885 0.419 RESID 134 (E): C 176.448 176.448 175.640 0.808 RESID 134 (E): CA 56.717 56.717 58.467 -1.750 RESID 134 (E): CB 30.281 30.281 28.738 1.542 RESID 134 (E): H 8.371 8.371 8.374 -0.003 RESID 135 (E): N 121.474 121.474 119.085 2.389 RESID 135 (E): HA 4.309 4.309 4.487 -0.178 RESID 135 (E): C 176.521 176.521 175.503 1.018 RESID 135 (E): CA 56.648 56.648 56.124 0.524 RESID 135 (E): CB 30.298 30.298 32.601 -2.303 RESID 135 (E): H 8.381 8.381 8.301 0.080 RESID 136 (E): N 122.057 122.057 120.888 1.169 RESID 136 (E): HA 4.269 4.269 4.241 0.028 RESID 136 (E): C 176.079 176.079 174.918 1.161 RESID 136 (E): CA 56.562 56.562 56.875 -0.313 RESID 136 (E): CB 30.563 30.563 30.046 0.517 RESID 136 (E): H 8.386 8.386 8.795 -0.409 RESID 137 (D): N 121.857 121.857 119.862 1.995 RESID 137 (D): HA 4.609 4.609 4.429 0.180 RESID 137 (D): C 176.251 176.251 175.587 0.664 RESID 137 (D): CA 54.317 54.317 54.468 -0.151 RESID 137 (D): CB 41.101 41.101 40.597 0.504 RESID 137 (D): H 8.446 8.446 8.382 0.064 RESID 138 (M): N 121.949 121.949 123.097 -1.148 RESID 138 (M): HA 4.529 4.529 4.409 0.120 RESID 138 (M): C 176.262 176.262 175.846 0.416 RESID 138 (M): CA 55.436 55.436 55.969 -0.533 RESID 138 (M): CB 32.717 32.717 31.783 0.934 RESID 138 (M): H 8.369 8.369 8.460 -0.091 RESID 139 (S): N 117.507 117.507 118.443 -0.936 RESID 139 (S): HA 4.410 4.410 4.423 -0.013 RESID 139 (S): C 174.483 174.483 175.570 -1.087 RESID 139 (S): CA 58.694 58.694 60.226 -1.532 RESID 139 (S): CB 63.743 63.743 63.795 -0.052 RESID 139 (S): H 8.448 8.448 8.502 -0.054 RESID 140 (L): N 124.863 124.863 119.246 5.617 RESID 140 (L): HA 4.417 4.417 4.565 -0.148 RESID 140 (L): C 176.300 176.300 176.942 -0.642 RESID 140 (L): CA 55.087 55.087 55.564 -0.477 RESID 140 (L): CB 42.337 42.337 42.289 0.048 RESID 140 (L): H 8.322 8.322 8.180 0.142 N HA C CA CB H RESID 3 (A): 4.876 -0.090 1.013 0.526 -0.386 0.405 RESID 4 (I): -1.622 -0.086 1.872 0.027 0.554 0.312 RESID 5 (L): -3.434 -0.326 0.768 0.333 1.179 -0.418 RESID 6 (A): -0.668 -0.146 -0.536 -0.360 -0.179 -0.105 RESID 7 (T): -3.580 0.223 -1.645 -2.053 0.518 -0.168 RESID 8 (M): 5.076 0.602 -0.733 -2.127 1.650 0.165 RESID 9 (N): -0.255 -0.134 0.386 0.592 -0.442 0.184 RESID 10 (V): -4.517 -0.028 -0.991 -0.017 1.147 -0.427 RESID 11 (P): ----- -0.015 -0.402 0.105 -0.190 ----- RESID 12 (A): 2.951 0.076 1.340 -0.278 1.528 0.329 RESID 13 (G): 2.098 ----- -0.830 -0.421 ----- 0.077 RESID 14 (P): ----- 0.184 -1.167 -1.358 0.042 ----- RESID 15 (A): 6.951 0.336 0.305 -0.728 1.764 0.415 RESID 16 (G): 1.094 ----- 0.417 1.317 ----- 0.338 RESID 17 (G): 1.666 ----- -0.409 0.905 ----- 0.324 RESID 18 (Q): -1.312 0.552 0.533 -2.093 1.409 -0.443 RESID 19 (Q): 0.124 -0.023 0.433 0.625 0.814 0.506 RESID 20 (V): -0.529 0.312 -0.085 -0.822 2.128 0.167 RESID 21 (D): 0.907 0.181 -0.048 -0.783 -0.332 0.094 RESID 22 (L): 0.586 -0.007 0.341 -0.120 1.270 0.735 RESID 23 (A): 0.387 -0.633 -1.424 0.056 -0.323 0.809 RESID 24 (S): -2.962 -0.086 -1.721 -0.342 0.067 -0.551 RESID 25 (V): -3.317 0.294 -0.508 -0.645 1.274 -0.370 RESID 26 (L): -0.183 -0.159 -1.629 -0.549 -2.096 0.133 RESID 27 (T): -5.675 -0.342 -0.214 0.228 -0.039 -1.659 RESID 28 (P): ----- 0.091 -0.782 0.816 0.588 ----- RESID 29 (E): -1.706 -0.228 1.109 1.195 0.410 -0.476 RESID 30 (I): 0.024 -0.113 -0.335 -0.175 0.087 -0.264 RESID 31 (M): -5.170 0.357 0.800 -1.379 -0.873 0.344 RESID 32 (A): 0.385 0.035 -1.271 0.704 -0.080 0.325 RESID 33 (P): ----- -0.011 1.133 0.496 -0.174 ----- RESID 34 (I): -1.011 0.253 -0.922 0.494 0.746 -0.690 RESID 35 (L): -7.118 -0.266 -0.782 -0.721 0.211 -0.407 RESID 36 (A): -2.989 -0.196 -0.714 -0.561 -0.116 -0.011 RESID 37 (N): 0.303 -0.169 -0.725 1.526 0.910 -0.535 RESID 38 (A): 0.432 0.011 0.598 0.541 0.140 0.231 RESID 39 (D): 0.405 -0.126 0.393 0.093 -0.730 -0.953 RESID 40 (V): 6.264 -0.362 0.921 1.632 -0.372 1.130 RESID 41 (Q): -2.741 -0.312 -0.111 1.920 -1.572 0.624 RESID 42 (E): -2.244 -0.026 0.186 0.762 0.281 -0.330 RESID 43 (R): -1.510 0.059 -0.906 -1.308 0.087 -0.139 RESID 44 (L): -1.737 0.036 -1.358 0.291 -0.117 0.251 RESID 45 (L): -2.785 0.061 -0.812 -0.769 1.114 -0.552 RESID 46 (P): ----- 0.108 -0.395 -0.008 -0.159 ----- RESID 47 (Y): 0.892 -0.292 -0.202 0.431 -0.390 0.224 RESID 48 (L): -0.352 0.257 -0.161 -0.173 0.797 0.243 RESID 49 (P): ----- -0.093 0.162 -0.566 -0.001 ----- RESID 50 (S): -3.542 -0.228 0.410 0.220 0.036 -0.268 RESID 51 (G): -0.746 ----- -0.282 0.195 ----- 0.007 RESID 52 (E): -1.405 -0.107 -0.202 -0.103 0.412 0.030 RESID 53 (S): 0.324 -0.033 -0.073 0.141 0.082 0.251 RESID 54 (L): 0.278 0.083 -0.011 -0.474 0.956 0.307 RESID 55 (P): ----- -0.184 -1.024 0.349 -0.135 ----- RESID 56 (Q): -4.311 0.137 -0.381 -0.083 1.031 0.067 RESID 57 (T): -3.846 0.210 -0.818 -1.047 1.127 -0.961 RESID 58 (A): -1.969 0.005 -0.140 -0.165 -0.311 0.075 RESID 59 (D): -0.842 -0.014 -0.074 -0.282 0.384 -0.199 RESID 60 (E): -0.883 0.052 0.554 -0.074 1.480 0.200 RESID 61 (I): -1.092 0.060 -2.043 -1.195 -0.496 -0.156 RESID 62 (Q): -2.111 -0.042 -1.561 -0.244 1.332 0.252 RESID 63 (N): -3.264 0.302 -0.749 -0.994 1.881 -0.054 RESID 64 (T): -1.555 0.201 -0.230 -1.193 0.283 -0.262 RESID 65 (L): 2.426 0.037 -0.164 -0.599 -0.742 -0.319 RESID 68 (P): ----- -0.421 0.568 -0.031 -0.554 ----- RESID 69 (Q): 0.315 0.047 0.781 0.319 1.014 -0.557 RESID 70 (F): 1.386 -0.004 -0.095 0.693 -0.259 1.290 RESID 71 (Q): -0.685 0.093 1.146 0.172 -0.564 -0.050 RESID 72 (Q): 0.314 0.047 0.798 0.323 -0.171 0.282 RESID 73 (A): 2.321 0.081 0.197 0.630 -1.675 0.108 RESID 74 (L): -1.074 -0.191 1.153 1.426 0.104 0.221 RESID 75 (G): 1.188 ----- 1.262 -0.281 ----- 0.122 RESID 76 (M): 2.622 -0.121 -0.668 0.664 1.485 0.210 RESID 77 (F): -2.822 -0.278 -1.271 -0.051 -0.036 0.750 RESID 78 (S): -1.090 -0.278 -0.332 0.004 -0.038 0.327 RESID 79 (A): 0.792 0.054 1.085 0.220 -0.175 -0.364 RESID 80 (A): 0.165 -0.055 1.571 0.042 -0.215 0.220 RESID 81 (L): 2.062 -0.040 2.105 -0.301 -0.417 0.944 RESID 82 (A): 2.054 0.169 -1.867 -0.334 0.014 -0.220 RESID 83 (S): -3.055 0.238 0.147 -0.203 1.446 -0.430 RESID 84 (G): 0.890 ----- 0.189 0.407 ----- -0.054 RESID 85 (Q): -4.546 0.072 0.070 -0.595 0.675 0.057 RESID 86 (L): -4.293 -0.099 0.860 1.167 -0.124 0.646 RESID 87 (G): -1.749 ----- -0.148 1.725 ----- -0.011 RESID 88 (P): ----- 0.156 -0.497 -0.242 0.962 ----- RESID 89 (L): -2.712 0.245 -0.423 -1.675 1.543 -0.487 RESID 90 (M): -4.469 0.274 -0.452 0.015 0.605 -0.411 RESID 91 (C): -1.221 0.133 -0.408 -0.773 -0.165 0.312 RESID 92 (Q): -1.934 0.240 -0.152 -0.538 1.078 -0.098 RESID 93 (F): -2.066 0.058 -0.207 0.748 0.570 0.315 RESID 94 (G): 0.824 ----- -0.291 0.991 ----- 0.892 RESID 95 (L): -3.419 -0.016 -1.465 -0.449 -1.942 0.455 RESID 96 (P): ----- 0.201 0.010 -0.678 0.172 ----- RESID 97 (A): 1.455 0.063 0.990 0.711 -0.764 0.257 RESID 98 (E): -3.062 0.066 1.514 0.577 0.364 0.931 RESID 99 (A): -1.082 -0.043 -1.032 0.094 0.239 -0.159 RESID 100 (V): 0.902 -0.464 0.836 1.556 -0.348 -1.051 RESID 101 (E): -1.231 0.204 0.370 -0.185 -0.057 -0.032 RESID 102 (A): -1.048 0.133 0.417 0.063 -0.009 -0.599 RESID 103 (A): -1.745 0.023 0.575 -0.324 -0.162 0.004 RESID 104 (N): 4.297 0.159 -0.306 0.256 -0.368 0.190 RESID 105 (K): 0.259 0.095 -1.038 0.240 0.578 -0.411 RESID 106 (G): 0.079 ----- -0.742 0.984 ----- -0.094 RESID 107 (D): -2.011 -0.285 -1.105 -0.618 -0.061 -0.650 RESID 108 (V): 2.685 -0.537 0.207 1.403 0.040 -0.156 RESID 109 (E): -0.824 -0.152 0.392 1.207 0.335 0.247 RESID 110 (A): -0.879 -0.043 1.137 -0.557 -0.045 -0.950 RESID 111 (F): 1.855 -0.266 -1.305 1.163 0.430 0.359 RESID 112 (A): -0.601 -0.111 0.206 -0.246 0.086 -0.052 RESID 113 (K): -2.326 -0.062 0.257 0.175 -0.327 0.394 RESID 114 (A): -1.489 -0.242 -0.176 -0.525 0.142 -0.524 RESID 115 (M): -4.053 0.463 0.207 -2.877 -2.329 -0.745 RESID 116 (Q): 2.416 0.051 -1.018 -0.700 1.074 -0.159 RESID 117 (N): 2.117 0.070 -0.219 -0.251 -0.173 0.122 RESID 118 (N): -0.118 -0.048 -1.492 -1.400 -0.237 0.232 RESID 119 (A): 1.794 0.100 -0.329 -1.079 0.062 0.010 RESID 120 (K): 2.177 -0.073 0.073 1.858 -0.302 0.597 RESID 121 (P): ----- -0.088 0.674 0.378 0.824 ----- RESID 122 (E): -4.947 -0.101 0.812 0.335 1.302 0.320 RESID 123 (Q): -0.844 -0.123 1.020 -0.099 -0.317 0.287 RESID 124 (K): -2.387 0.067 -0.994 0.172 0.085 0.063 RESID 125 (E): 4.852 0.344 -0.791 -1.481 1.379 0.085 RESID 126 (G): -1.452 ----- -0.050 -0.362 ----- 0.264 RESID 127 (D): -4.187 -0.104 -0.053 0.630 -0.127 0.067 RESID 128 (T): -5.297 -0.072 -0.489 -1.176 0.103 -0.239 RESID 129 (K): 5.017 0.376 1.267 -0.123 2.340 -0.046 RESID 130 (D): 2.913 0.086 -1.718 -0.861 -0.367 0.344 RESID 131 (K): 2.346 0.331 0.708 -2.121 1.092 -0.435 RESID 132 (K): 4.065 -0.147 1.428 0.870 -2.470 0.642 RESID 133 (D): -2.572 -0.052 -0.018 1.014 1.184 -0.238 RESID 134 (E): 1.361 0.419 0.808 -1.750 1.542 -0.003 RESID 135 (E): 2.389 -0.178 1.018 0.524 -2.303 0.080 RESID 136 (E): 1.169 0.028 1.161 -0.313 0.517 -0.409 RESID 137 (D): 1.995 0.180 0.664 -0.151 0.504 0.064 RESID 138 (M): -1.148 0.120 0.416 -0.533 0.934 -0.091 RESID 139 (S): -0.936 -0.013 -1.087 -1.532 -0.052 -0.054 RESID 140 (L): 5.617 -0.148 -0.642 -0.477 0.048 0.142 DATA CS_STAT_INFO N RMS: 2.681 ppm Count: 125 Average Difference: 0.458 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 147 Average Difference: -0.034 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.867 ppm Count: 137 Average Difference: 0.082 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.879 ppm Count: 137 Average Difference: 0.085 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.896 ppm Count: 127 Average Difference: -0.215 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 125 Average Difference: -0.015 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.783 -0.022 RESID 2 (N): C 174.709 174.709 175.116 -0.407 RESID 2 (N): CA 53.175 53.175 52.691 0.484 RESID 2 (N): CB 38.867 38.867 37.376 1.491 RESID 3 (A): N 124.754 124.754 122.790 1.964 RESID 3 (A): HA 4.324 4.324 4.038 0.286 RESID 3 (A): C 177.470 177.470 176.308 1.162 RESID 3 (A): CA 52.663 52.663 52.401 0.262 RESID 3 (A): CB 19.151 19.151 18.066 1.085 RESID 3 (A): H 8.386 8.386 8.290 0.096 RESID 4 (I): N 120.292 120.292 119.538 0.754 RESID 4 (I): HA 4.113 4.113 3.964 0.149 RESID 4 (I): C 176.178 176.178 176.263 -0.085 RESID 4 (I): CA 61.180 61.180 60.733 0.447 RESID 4 (I): CB 38.334 38.334 36.312 2.022 RESID 4 (I): H 8.148 8.148 8.042 0.106 RESID 5 (L): N 126.295 126.295 130.462 -4.167 RESID 5 (L): HA 4.383 4.383 4.452 -0.069 RESID 5 (L): C 176.963 176.963 176.222 0.741 RESID 5 (L): CA 55.147 55.147 55.045 0.102 RESID 5 (L): CB 42.287 42.287 42.122 0.165 RESID 5 (L): H 8.244 8.244 8.693 -0.449 RESID 6 (A): N 124.823 124.823 129.218 -4.395 RESID 6 (A): HA 4.375 4.375 4.555 -0.180 RESID 6 (A): C 177.810 177.810 176.612 1.198 RESID 6 (A): CA 52.604 52.604 52.117 0.487 RESID 6 (A): CB 19.279 19.279 19.508 -0.229 RESID 6 (A): H 8.292 8.292 8.796 -0.504 RESID 7 (T): N 112.380 112.380 116.192 -3.812 RESID 7 (T): HA 4.326 4.326 4.536 -0.210 RESID 7 (T): C 174.508 174.508 173.447 1.061 RESID 7 (T): CA 61.742 61.742 61.738 0.004 RESID 7 (T): CB 69.804 69.804 68.338 1.466 RESID 7 (T): H 8.009 8.009 7.836 0.173 RESID 8 (M): N 122.058 122.058 125.667 -3.609 RESID 8 (M): HA 4.529 4.529 4.565 -0.036 RESID 8 (M): C 175.564 175.564 175.289 0.275 RESID 8 (M): CA 55.501 55.501 54.884 0.617 RESID 8 (M): CB 33.045 33.045 32.605 0.440 RESID 8 (M): H 8.274 8.274 8.344 -0.070 RESID 9 (N): N 120.173 120.173 124.027 -3.854 RESID 9 (N): HA 4.723 4.723 5.070 -0.347 RESID 9 (N): C 174.505 174.505 174.194 0.311 RESID 9 (N): CA 53.376 53.376 52.455 0.921 RESID 9 (N): CB 38.973 38.973 40.825 -1.852 RESID 9 (N): H 8.463 8.463 8.698 -0.235 RESID 10 (V): N 121.649 121.649 119.644 2.005 RESID 10 (V): HA 4.427 4.427 4.711 -0.284 RESID 10 (V): C 174.237 174.237 175.555 -1.318 RESID 10 (V): CA 59.809 59.809 59.883 -0.074 RESID 10 (V): CB 32.642 32.642 31.912 0.730 RESID 10 (V): H 8.124 8.124 8.304 -0.180 RESID 11 (P): HA 4.411 4.411 4.677 -0.266 RESID 11 (P): C 176.429 176.429 175.947 0.482 RESID 11 (P): CA 63.129 63.129 62.554 0.575 RESID 11 (P): CB 32.099 32.099 32.757 -0.658 RESID 12 (A): N 124.526 124.526 121.441 3.085 RESID 12 (A): HA 4.364 4.364 4.556 -0.192 RESID 12 (A): C 177.884 177.884 176.057 1.827 RESID 12 (A): CA 52.258 52.258 51.993 0.265 RESID 12 (A): CB 19.434 19.434 20.635 -1.201 RESID 12 (A): H 8.416 8.416 8.383 0.033 RESID 13 (G): N 108.168 108.168 107.975 0.193 RESID 13 (G): C 171.855 171.855 172.315 -0.460 RESID 13 (G): CA 44.542 44.542 43.863 0.679 RESID 13 (G): H 8.207 8.207 8.145 0.062 RESID 14 (P): HA 4.424 4.424 4.276 0.148 RESID 14 (P): C 177.176 177.176 176.411 0.765 RESID 14 (P): CA 63.197 63.197 63.088 0.109 RESID 14 (P): CB 32.086 32.086 31.686 0.400 RESID 15 (A): N 124.413 124.413 126.193 -1.780 RESID 15 (A): HA 4.350 4.350 4.172 0.178 RESID 15 (A): C 178.388 178.388 178.432 -0.044 RESID 15 (A): CA 52.684 52.684 51.802 0.882 RESID 15 (A): CB 19.033 19.033 19.385 -0.352 RESID 15 (A): H 8.519 8.519 8.093 0.426 RESID 16 (G): N 108.200 108.200 111.409 -3.209 RESID 16 (G): C 174.753 174.753 174.082 0.671 RESID 16 (G): CA 45.374 45.374 45.270 0.103 RESID 16 (G): H 8.379 8.379 8.689 -0.310 RESID 17 (G): N 108.480 108.480 109.522 -1.042 RESID 17 (G): C 174.065 174.065 172.721 1.344 RESID 17 (G): CA 45.173 45.173 44.684 0.489 RESID 17 (G): H 8.248 8.248 7.633 0.615 RESID 18 (Q): N 119.688 119.688 123.987 -4.299 RESID 18 (Q): HA 4.340 4.340 4.515 -0.175 RESID 18 (Q): C 175.834 175.834 175.220 0.614 RESID 18 (Q): CA 55.815 55.815 55.227 0.588 RESID 18 (Q): CB 29.330 29.330 29.418 -0.088 RESID 18 (Q): H 8.312 8.312 8.333 -0.021 RESID 19 (Q): N 122.017 122.017 124.804 -2.787 RESID 19 (Q): HA 4.375 4.375 4.503 -0.128 RESID 19 (Q): C 175.785 175.785 175.281 0.504 RESID 19 (Q): CA 55.805 55.805 55.234 0.571 RESID 19 (Q): CB 29.620 29.620 29.679 -0.059 RESID 19 (Q): H 8.523 8.523 8.468 0.055 RESID 20 (V): N 122.351 122.351 119.884 2.467 RESID 20 (V): HA 4.018 4.018 3.824 0.194 RESID 20 (V): C 175.086 175.086 175.125 -0.039 RESID 20 (V): CA 62.307 62.307 62.676 -0.369 RESID 20 (V): CB 33.216 33.216 32.445 0.771 RESID 20 (V): H 8.348 8.348 8.297 0.051 RESID 21 (D): N 125.283 125.283 126.107 -0.824 RESID 21 (D): HA 4.726 4.726 4.716 0.010 RESID 21 (D): C 177.381 177.381 177.301 0.080 RESID 21 (D): CA 53.302 53.302 53.981 -0.679 RESID 21 (D): CB 40.855 40.855 41.298 -0.443 RESID 21 (D): H 8.544 8.544 8.318 0.226 RESID 22 (L): N 126.531 126.531 126.633 -0.102 RESID 22 (L): HA 4.066 4.066 4.036 0.030 RESID 22 (L): C 178.265 178.265 178.066 0.199 RESID 22 (L): CA 57.590 57.590 57.933 -0.343 RESID 22 (L): CB 42.148 42.148 40.821 1.327 RESID 22 (L): H 8.787 8.787 8.198 0.589 RESID 23 (A): N 120.452 120.452 119.706 0.746 RESID 23 (A): HA 4.194 4.194 4.726 -0.532 RESID 23 (A): C 178.142 178.142 179.687 -1.545 RESID 23 (A): CA 54.124 54.124 54.439 -0.315 RESID 23 (A): CB 18.156 18.156 18.431 -0.275 RESID 23 (A): H 8.513 8.513 7.780 0.733 RESID 24 (S): N 111.063 111.063 114.185 -3.122 RESID 24 (S): HA 4.339 4.339 4.371 -0.032 RESID 24 (S): C 174.286 174.286 175.859 -1.573 RESID 24 (S): CA 60.101 60.101 61.390 -1.289 RESID 24 (S): CB 63.638 63.638 63.400 0.238 RESID 24 (S): H 7.760 7.760 8.149 -0.389 RESID 25 (V): N 117.027 117.027 120.632 -3.605 RESID 25 (V): HA 4.326 4.326 3.998 0.328 RESID 25 (V): C 175.146 175.146 175.438 -0.292 RESID 25 (V): CA 62.787 62.787 63.783 -0.996 RESID 25 (V): CB 34.183 34.183 32.679 1.504 RESID 25 (V): H 7.313 7.313 7.674 -0.361 RESID 26 (L): N 121.654 121.654 121.775 -0.121 RESID 26 (L): HA 4.463 4.463 4.601 -0.138 RESID 26 (L): C 173.820 173.820 175.481 -1.661 RESID 26 (L): CA 52.806 52.806 53.357 -0.551 RESID 26 (L): CB 39.543 39.543 40.506 -0.963 RESID 26 (L): H 8.334 8.334 8.148 0.186 RESID 27 (T): N 108.991 108.991 113.407 -4.416 RESID 27 (T): HA 4.633 4.633 5.095 -0.462 RESID 27 (T): C 173.967 173.967 174.237 -0.270 RESID 27 (T): CA 59.363 59.363 58.791 0.572 RESID 27 (T): CB 68.558 68.558 69.012 -0.454 RESID 27 (T): H 6.617 6.617 7.890 -1.273 RESID 28 (P): HA 3.716 3.716 3.532 0.184 RESID 28 (P): C 177.534 177.534 177.834 -0.300 RESID 28 (P): CA 66.107 66.107 64.974 1.133 RESID 28 (P): CB 31.698 31.698 31.032 0.666 RESID 29 (E): N 114.505 114.505 114.330 0.175 RESID 29 (E): HA 3.848 3.848 4.148 -0.300 RESID 29 (E): C 178.609 178.609 177.189 1.420 RESID 29 (E): CA 59.848 59.848 58.434 1.414 RESID 29 (E): CB 29.137 29.137 28.495 0.642 RESID 29 (E): H 8.330 8.330 8.264 0.066 RESID 30 (I): N 118.615 118.615 118.661 -0.046 RESID 30 (I): HA 3.818 3.818 3.888 -0.070 RESID 30 (I): C 177.209 177.209 177.576 -0.367 RESID 30 (I): CA 63.237 63.237 63.505 -0.268 RESID 30 (I): CB 38.696 38.696 38.463 0.233 RESID 30 (I): H 7.257 7.257 7.363 -0.106 RESID 31 (M): N 111.899 111.899 117.093 -5.194 RESID 31 (M): HA 4.534 4.534 4.224 0.310 RESID 31 (M): C 178.584 178.584 177.662 0.922 RESID 31 (M): CA 53.801 53.801 54.550 -0.749 RESID 31 (M): CB 30.620 30.620 30.737 -0.117 RESID 31 (M): H 8.206 8.206 7.758 0.448 RESID 32 (A): N 124.526 124.526 124.690 -0.164 RESID 32 (A): HA 4.092 4.092 4.143 -0.051 RESID 32 (A): C 175.174 175.174 176.422 -1.248 RESID 32 (A): CA 57.902 57.902 56.942 0.960 RESID 32 (A): CB 15.909 15.909 16.085 -0.176 RESID 32 (A): H 8.416 8.416 7.858 0.558 RESID 33 (P): HA 4.293 4.293 4.255 0.038 RESID 33 (P): C 178.002 178.002 177.049 0.953 RESID 33 (P): CA 65.300 65.300 65.034 0.266 RESID 33 (P): CB 31.202 31.202 31.200 0.002 RESID 34 (I): N 116.007 116.007 117.645 -1.638 RESID 34 (I): HA 3.098 3.098 2.973 0.125 RESID 34 (I): C 176.914 176.914 177.942 -1.028 RESID 34 (I): CA 64.231 64.231 64.478 -0.247 RESID 34 (I): CB 38.638 38.638 37.776 0.862 RESID 34 (I): H 6.426 6.426 7.374 -0.948 RESID 35 (L): N 113.851 113.851 118.912 -5.061 RESID 35 (L): HA 3.908 3.908 4.276 -0.368 RESID 35 (L): C 176.865 176.865 177.612 -0.747 RESID 35 (L): CA 56.152 56.152 56.223 -0.071 RESID 35 (L): CB 42.046 42.046 41.362 0.684 RESID 35 (L): H 8.135 8.135 8.342 -0.207 RESID 36 (A): N 115.531 115.531 118.478 -2.947 RESID 36 (A): HA 4.010 4.010 4.419 -0.409 RESID 36 (A): C 176.497 176.497 177.062 -0.565 RESID 36 (A): CA 52.308 52.308 52.395 -0.087 RESID 36 (A): CB 19.114 19.114 19.227 -0.112 RESID 36 (A): H 7.340 7.340 7.332 0.008 RESID 37 (N): N 119.135 119.135 117.778 1.357 RESID 37 (N): HA 4.594 4.594 4.864 -0.270 RESID 37 (N): C 175.613 175.613 175.703 -0.090 RESID 37 (N): CA 54.564 54.564 51.811 2.753 RESID 37 (N): CB 40.740 40.740 39.768 0.972 RESID 37 (N): H 7.208 7.208 7.525 -0.317 RESID 38 (A): N 130.194 130.194 129.734 0.460 RESID 38 (A): HA 3.989 3.989 4.049 -0.060 RESID 38 (A): C 179.714 179.714 178.374 1.340 RESID 38 (A): CA 55.721 55.721 54.763 0.958 RESID 38 (A): CB 18.879 18.879 18.776 0.103 RESID 38 (A): H 9.169 9.169 8.906 0.263 RESID 39 (D): N 118.429 118.429 118.716 -0.287 RESID 39 (D): HA 4.529 4.529 4.420 0.109 RESID 39 (D): C 179.223 179.223 178.293 0.930 RESID 39 (D): CA 57.618 57.618 57.345 0.273 RESID 39 (D): CB 40.536 40.536 40.941 -0.405 RESID 39 (D): H 7.875 7.875 7.988 -0.113 RESID 40 (V): N 122.487 122.487 116.571 5.916 RESID 40 (V): HA 3.400 3.400 3.833 -0.433 RESID 40 (V): C 178.560 178.560 177.628 0.932 RESID 40 (V): CA 67.110 67.110 66.013 1.097 RESID 40 (V): CB 31.550 31.550 31.341 0.209 RESID 40 (V): H 8.553 8.553 7.716 0.837 RESID 41 (Q): N 117.346 117.346 120.023 -2.677 RESID 41 (Q): HA 3.679 3.679 4.002 -0.323 RESID 41 (Q): C 178.609 178.609 178.520 0.089 RESID 41 (Q): CA 61.220 61.220 59.235 1.985 RESID 41 (Q): CB 26.851 26.851 28.310 -1.459 RESID 41 (Q): H 8.682 8.682 7.613 1.069 RESID 42 (E): N 117.437 117.437 119.170 -1.733 RESID 42 (E): HA 4.058 4.058 4.096 -0.038 RESID 42 (E): C 178.683 178.683 178.746 -0.063 RESID 42 (E): CA 59.653 59.653 59.288 0.366 RESID 42 (E): CB 29.668 29.668 29.526 0.142 RESID 42 (E): H 7.746 7.746 8.329 -0.583 RESID 43 (R): N 115.123 115.123 116.159 -1.036 RESID 43 (R): HA 4.226 4.226 4.218 0.007 RESID 43 (R): C 176.890 176.890 177.743 -0.853 RESID 43 (R): CA 56.570 56.570 57.424 -0.854 RESID 43 (R): CB 30.047 30.047 30.117 -0.070 RESID 43 (R): H 7.431 7.431 7.548 -0.117 RESID 44 (L): N 117.235 117.235 119.154 -1.919 RESID 44 (L): HA 4.442 4.442 4.396 0.046 RESID 44 (L): C 177.528 177.528 178.969 -1.441 RESID 44 (L): CA 56.133 56.133 56.033 0.100 RESID 44 (L): CB 41.713 41.713 41.835 -0.122 RESID 44 (L): H 7.838 7.838 7.613 0.225 RESID 45 (L): N 118.929 118.929 121.447 -2.518 RESID 45 (L): HA 4.111 4.111 4.085 0.026 RESID 45 (L): C 175.956 175.956 176.866 -0.910 RESID 45 (L): CA 59.561 59.561 60.163 -0.601 RESID 45 (L): CB 40.081 40.081 39.047 1.034 RESID 45 (L): H 7.371 7.371 7.719 -0.348 RESID 46 (P): HA 4.218 4.218 4.116 0.102 RESID 46 (P): C 176.530 176.530 176.444 0.086 RESID 46 (P): CA 65.055 65.055 64.265 0.790 RESID 46 (P): CB 30.885 30.885 30.958 -0.073 RESID 47 (Y): N 114.451 114.451 113.969 0.482 RESID 47 (Y): HA 4.403 4.403 4.657 -0.254 RESID 47 (Y): C 174.974 174.974 175.551 -0.577 RESID 47 (Y): CA 57.284 57.284 56.782 0.502 RESID 47 (Y): CB 38.288 38.288 38.694 -0.407 RESID 47 (Y): H 7.901 7.901 7.396 0.505 RESID 48 (L): N 124.290 124.290 124.219 0.071 RESID 48 (L): HA 4.643 4.643 4.454 0.189 RESID 48 (L): C 175.097 175.097 175.170 -0.073 RESID 48 (L): CA 53.350 53.350 53.095 0.255 RESID 48 (L): CB 43.576 43.576 42.584 0.992 RESID 48 (L): H 7.524 7.524 7.150 0.374 RESID 49 (P): HA 4.412 4.412 4.563 -0.151 RESID 49 (P): C 176.351 176.351 176.051 0.300 RESID 49 (P): CA 62.669 62.669 62.387 0.282 RESID 49 (P): CB 32.153 32.153 32.343 -0.190 RESID 50 (S): N 115.906 115.906 117.799 -1.893 RESID 50 (S): HA 4.200 4.200 4.220 -0.020 RESID 50 (S): C 176.030 176.030 175.623 0.407 RESID 50 (S): CA 59.744 59.744 60.242 -0.499 RESID 50 (S): CB 63.201 63.201 62.297 0.904 RESID 50 (S): H 8.388 8.388 8.521 -0.133 RESID 51 (G): N 113.882 113.882 114.114 -0.232 RESID 51 (G): C 174.139 174.139 174.395 -0.256 RESID 51 (G): CA 45.354 45.354 44.957 0.397 RESID 51 (G): H 8.752 8.752 8.549 0.203 RESID 52 (E): N 119.796 119.796 121.756 -1.960 RESID 52 (E): HA 4.580 4.580 4.541 0.039 RESID 52 (E): C 175.171 175.171 175.562 -0.391 RESID 52 (E): CA 55.387 55.387 56.482 -1.095 RESID 52 (E): CB 31.070 31.070 30.628 0.442 RESID 52 (E): H 7.778 7.778 7.836 -0.058 RESID 53 (S): N 114.056 114.056 115.906 -1.850 RESID 53 (S): HA 4.690 4.690 4.724 -0.034 RESID 53 (S): C 173.451 173.451 173.273 0.178 RESID 53 (S): CA 57.553 57.553 57.379 0.174 RESID 53 (S): CB 65.558 65.558 65.441 0.117 RESID 53 (S): H 8.476 8.476 8.151 0.325 RESID 54 (L): N 123.576 123.576 123.521 0.055 RESID 54 (L): HA 4.688 4.688 4.715 -0.027 RESID 54 (L): C 174.999 174.999 174.797 0.202 RESID 54 (L): CA 52.525 52.525 52.419 0.106 RESID 54 (L): CB 42.576 42.576 41.807 0.769 RESID 54 (L): H 8.640 8.640 8.262 0.378 RESID 55 (P): HA 4.516 4.516 4.702 -0.186 RESID 55 (P): C 175.771 175.771 176.642 -0.871 RESID 55 (P): CA 62.600 62.600 62.281 0.319 RESID 55 (P): CB 32.288 32.288 32.441 -0.153 RESID 56 (Q): N 117.006 117.006 120.873 -3.867 RESID 56 (Q): HA 4.459 4.459 4.356 0.103 RESID 56 (Q): C 176.325 176.325 176.494 -0.169 RESID 56 (Q): CA 56.637 56.637 56.753 -0.116 RESID 56 (Q): CB 31.129 31.129 30.117 1.012 RESID 56 (Q): H 8.720 8.720 9.354 -0.634 RESID 57 (T): N 107.255 107.255 110.972 -3.717 RESID 57 (T): HA 4.735 4.735 4.515 0.220 RESID 57 (T): C 174.409 174.409 175.246 -0.837 RESID 57 (T): CA 59.681 59.681 60.281 -0.600 RESID 57 (T): CB 72.075 72.075 71.367 0.708 RESID 57 (T): H 7.515 7.515 8.102 -0.587 RESID 58 (A): N 125.331 125.331 126.618 -1.287 RESID 58 (A): HA 3.951 3.951 3.923 0.028 RESID 58 (A): C 179.346 179.346 179.514 -0.168 RESID 58 (A): CA 54.853 54.853 55.421 -0.568 RESID 58 (A): CB 17.836 17.836 18.310 -0.474 RESID 58 (A): H 8.976 8.976 8.813 0.163 RESID 59 (D): N 116.879 116.879 117.942 -1.063 RESID 59 (D): HA 4.315 4.315 4.300 0.015 RESID 59 (D): C 177.921 177.921 178.102 -0.181 RESID 59 (D): CA 57.133 57.133 57.887 -0.754 RESID 59 (D): CB 41.049 41.049 40.709 0.340 RESID 59 (D): H 8.484 8.484 8.719 -0.235 RESID 60 (E): N 118.157 118.157 118.860 -0.703 RESID 60 (E): HA 4.146 4.146 4.075 0.071 RESID 60 (E): C 179.567 179.567 179.091 0.476 RESID 60 (E): CA 58.737 58.737 58.822 -0.085 RESID 60 (E): CB 30.733 30.733 29.317 1.416 RESID 60 (E): H 7.737 7.737 7.574 0.163 RESID 61 (I): N 120.988 120.988 122.337 -1.349 RESID 61 (I): HA 3.654 3.654 3.639 0.015 RESID 61 (I): C 175.907 175.907 178.340 -2.433 RESID 61 (I): CA 64.350 64.350 65.316 -0.966 RESID 61 (I): CB 37.263 37.263 37.670 -0.407 RESID 61 (I): H 7.948 7.948 8.146 -0.198 RESID 62 (Q): N 116.321 116.321 117.737 -1.416 RESID 62 (Q): HA 3.886 3.886 4.004 -0.118 RESID 62 (Q): C 177.135 177.135 177.707 -0.572 RESID 62 (Q): CA 58.441 58.441 58.011 0.430 RESID 62 (Q): CB 29.241 29.241 28.103 1.138 RESID 62 (Q): H 8.062 8.062 8.328 -0.266 RESID 63 (N): N 113.530 113.530 115.725 -2.195 RESID 63 (N): HA 4.837 4.837 4.639 0.198 RESID 63 (N): C 176.423 176.423 177.153 -0.730 RESID 63 (N): CA 54.726 54.726 55.084 -0.358 RESID 63 (N): CB 40.231 40.231 38.860 1.371 RESID 63 (N): H 8.157 8.157 8.158 -0.001 RESID 64 (T): N 112.828 112.828 114.648 -1.820 RESID 64 (T): HA 4.468 4.468 4.278 0.190 RESID 64 (T): C 174.900 174.900 174.880 0.020 RESID 64 (T): CA 63.656 63.656 64.799 -1.143 RESID 64 (T): CB 70.069 70.069 70.217 -0.148 RESID 64 (T): H 8.052 8.052 7.949 0.103 RESID 65 (L): N 121.163 121.163 122.732 -1.569 RESID 65 (L): HA 4.452 4.452 4.728 -0.276 RESID 65 (L): C 177.970 177.970 175.566 2.404 RESID 65 (L): CA 55.758 55.758 54.132 1.626 RESID 65 (L): CB 41.971 41.971 41.421 0.550 RESID 65 (L): H 7.658 7.658 8.321 -0.663 RESID 68 (P): HA 4.271 4.271 4.419 -0.148 RESID 68 (P): C 179.697 179.697 178.531 1.166 RESID 68 (P): CA 65.786 65.786 65.125 0.661 RESID 68 (P): CB 31.335 31.335 31.880 -0.545 RESID 69 (Q): N 117.154 117.154 116.823 0.331 RESID 69 (Q): HA 4.195 4.195 4.054 0.141 RESID 69 (Q): C 179.121 179.121 178.132 0.989 RESID 69 (Q): CA 58.598 58.598 59.334 -0.736 RESID 69 (Q): CB 29.159 29.159 27.306 1.853 RESID 69 (Q): H 7.567 7.567 8.913 -1.346 RESID 70 (F): N 123.399 123.399 120.856 2.543 RESID 70 (F): HA 4.164 4.164 4.245 -0.081 RESID 70 (F): C 176.816 176.816 177.230 -0.414 RESID 70 (F): CA 61.873 61.873 60.751 1.122 RESID 70 (F): CB 38.765 38.765 38.631 0.134 RESID 70 (F): H 8.952 8.952 7.978 0.974 RESID 71 (Q): N 117.543 117.543 117.733 -0.190 RESID 71 (Q): HA 3.708 3.708 3.709 -0.001 RESID 71 (Q): C 179.444 179.444 178.599 0.845 RESID 71 (Q): CA 59.289 59.289 59.014 0.275 RESID 71 (Q): CB 27.736 27.736 28.515 -0.779 RESID 71 (Q): H 8.548 8.548 8.316 0.232 RESID 72 (Q): N 119.855 119.855 119.645 0.210 RESID 72 (Q): HA 4.146 4.146 3.965 0.181 RESID 72 (Q): C 178.830 178.830 178.216 0.614 RESID 72 (Q): CA 59.117 59.117 59.055 0.062 RESID 72 (Q): CB 28.608 28.608 28.640 -0.032 RESID 72 (Q): H 7.924 7.924 7.836 0.088 RESID 73 (A): N 124.052 124.052 122.834 1.218 RESID 73 (A): HA 4.152 4.152 4.134 0.018 RESID 73 (A): C 179.616 179.616 179.681 -0.065 RESID 73 (A): CA 55.371 55.371 54.849 0.522 RESID 73 (A): CB 16.831 16.831 18.532 -1.701 RESID 73 (A): H 7.947 7.947 8.047 -0.100 RESID 74 (L): N 117.950 117.950 118.491 -0.541 RESID 74 (L): HA 3.833 3.833 4.023 -0.190 RESID 74 (L): C 179.739 179.739 178.498 1.241 RESID 74 (L): CA 57.329 57.329 56.122 1.207 RESID 74 (L): CB 41.286 41.286 41.116 0.170 RESID 74 (L): H 8.414 8.414 8.447 -0.033 RESID 75 (G): N 108.874 108.874 107.703 1.171 RESID 75 (G): C 176.939 176.939 175.793 1.146 RESID 75 (G): CA 47.108 47.108 47.344 -0.236 RESID 75 (G): H 8.131 8.131 7.744 0.387 RESID 76 (M): N 122.549 122.549 120.180 2.369 RESID 76 (M): HA 4.009 4.009 4.204 -0.195 RESID 76 (M): C 176.890 176.890 177.633 -0.743 RESID 76 (M): CA 59.240 59.240 58.555 0.685 RESID 76 (M): CB 33.773 33.773 32.270 1.503 RESID 76 (M): H 7.785 7.785 7.777 0.008 RESID 77 (F): N 118.831 118.831 122.653 -3.822 RESID 77 (F): HA 3.748 3.748 4.081 -0.333 RESID 77 (F): C 175.883 175.883 176.887 -1.004 RESID 77 (F): CA 61.756 61.756 62.237 -0.481 RESID 77 (F): CB 39.119 39.119 39.152 -0.033 RESID 77 (F): H 8.415 8.415 8.101 0.314 RESID 78 (S): N 114.446 114.446 115.555 -1.109 RESID 78 (S): HA 3.607 3.607 4.028 -0.421 RESID 78 (S): C 175.637 175.637 176.508 -0.871 RESID 78 (S): CA 61.685 61.685 62.270 -0.585 RESID 78 (S): CB 62.908 62.908 62.688 0.221 RESID 78 (S): H 8.789 8.789 8.532 0.257 RESID 79 (A): N 123.856 123.856 123.957 -0.101 RESID 79 (A): HA 3.880 3.880 3.888 -0.008 RESID 79 (A): C 180.082 180.082 178.701 1.381 RESID 79 (A): CA 54.847 54.847 54.695 0.152 RESID 79 (A): CB 17.305 17.305 17.661 -0.356 RESID 79 (A): H 7.339 7.339 7.826 -0.487 RESID 80 (A): N 120.779 120.779 120.719 0.060 RESID 80 (A): HA 3.889 3.889 3.729 0.160 RESID 80 (A): C 180.696 180.696 178.832 1.864 RESID 80 (A): CA 54.375 54.375 54.246 0.129 RESID 80 (A): CB 18.152 18.152 18.238 -0.086 RESID 80 (A): H 7.615 7.615 7.472 0.143 RESID 81 (L): N 122.379 122.379 119.622 2.757 RESID 81 (L): HA 3.652 3.652 3.708 -0.056 RESID 81 (L): C 180.942 180.942 179.287 1.655 RESID 81 (L): CA 57.263 57.263 57.441 -0.177 RESID 81 (L): CB 41.313 41.313 41.617 -0.304 RESID 81 (L): H 8.774 8.774 7.938 0.836 RESID 82 (A): N 122.212 122.212 121.109 1.103 RESID 82 (A): HA 4.329 4.329 4.123 0.206 RESID 82 (A): C 178.044 178.044 179.733 -1.689 RESID 82 (A): CA 54.089 54.089 54.586 -0.497 RESID 82 (A): CB 18.152 18.152 18.293 -0.141 RESID 82 (A): H 8.244 8.244 8.260 -0.016 RESID 83 (S): N 110.518 110.518 113.667 -3.149 RESID 83 (S): HA 4.447 4.447 4.281 0.166 RESID 83 (S): C 175.760 175.760 175.663 0.097 RESID 83 (S): CA 59.827 59.827 59.482 0.345 RESID 83 (S): CB 64.836 64.836 63.218 1.617 RESID 83 (S): H 7.375 7.375 7.669 -0.294 RESID 84 (G): N 109.085 109.085 108.854 0.231 RESID 84 (G): C 176.374 176.374 175.364 1.010 RESID 84 (G): CA 46.059 46.059 46.064 -0.005 RESID 84 (G): H 7.820 7.820 8.028 -0.208 RESID 85 (Q): N 116.221 116.221 118.922 -2.701 RESID 85 (Q): HA 4.237 4.237 4.227 0.010 RESID 85 (Q): C 176.693 176.693 176.376 0.317 RESID 85 (Q): CA 57.123 57.123 57.372 -0.249 RESID 85 (Q): CB 29.627 29.627 29.117 0.510 RESID 85 (Q): H 7.879 7.879 7.677 0.202 RESID 86 (L): N 114.634 114.634 119.312 -4.678 RESID 86 (L): HA 4.436 4.436 4.486 -0.050 RESID 86 (L): C 177.855 177.855 176.875 0.980 RESID 86 (L): CA 54.567 54.567 53.425 1.142 RESID 86 (L): CB 42.206 42.206 42.136 0.070 RESID 86 (L): H 8.193 8.193 7.414 0.779 RESID 87 (G): N 107.332 107.332 109.044 -1.712 RESID 87 (G): C 173.746 173.746 173.870 -0.124 RESID 87 (G): CA 49.321 49.321 47.547 1.774 RESID 87 (G): H 7.674 7.674 7.446 0.228 RESID 88 (P): HA 4.450 4.450 4.291 0.159 RESID 88 (P): C 177.801 177.801 178.408 -0.607 RESID 88 (P): CA 64.842 64.842 65.120 -0.278 RESID 88 (P): CB 32.188 32.188 31.158 1.030 RESID 89 (L): N 114.355 114.355 117.014 -2.659 RESID 89 (L): HA 4.392 4.392 4.108 0.284 RESID 89 (L): C 178.461 178.461 178.961 -0.500 RESID 89 (L): CA 55.564 55.564 57.303 -1.739 RESID 89 (L): CB 42.794 42.794 41.325 1.469 RESID 89 (L): H 7.515 7.515 7.976 -0.461 RESID 90 (M): N 114.141 114.141 118.329 -4.188 RESID 90 (M): HA 4.957 4.957 4.661 0.296 RESID 90 (M): C 177.381 177.381 177.917 -0.536 RESID 90 (M): CA 55.778 55.778 55.939 -0.161 RESID 90 (M): CB 31.794 31.794 31.149 0.645 RESID 90 (M): H 7.795 7.795 8.147 -0.352 RESID 91 (C): N 116.330 116.330 117.890 -1.560 RESID 91 (C): HA 4.422 4.422 4.298 0.124 RESID 91 (C): C 175.932 175.932 177.007 -1.075 RESID 91 (C): CA 60.075 60.075 61.336 -1.261 RESID 91 (C): CB 27.156 27.156 27.011 0.145 RESID 91 (C): H 8.027 8.027 7.756 0.271 RESID 92 (Q): N 118.006 118.006 119.963 -1.957 RESID 92 (Q): HA 4.364 4.364 4.089 0.275 RESID 92 (Q): C 175.932 175.932 176.538 -0.606 RESID 92 (Q): CA 56.673 56.673 57.750 -1.077 RESID 92 (Q): CB 28.813 28.813 27.668 1.145 RESID 92 (Q): H 7.385 7.385 7.632 -0.247 RESID 93 (F): N 116.985 116.985 118.150 -1.165 RESID 93 (F): HA 4.837 4.837 4.653 0.184 RESID 93 (F): C 175.465 175.465 176.004 -0.539 RESID 93 (F): CA 58.373 58.373 57.293 1.080 RESID 93 (F): CB 40.326 40.326 39.161 1.165 RESID 93 (F): H 7.549 7.549 7.248 0.301 RESID 94 (G): N 110.198 110.198 108.966 1.232 RESID 94 (G): C 174.728 174.728 174.964 -0.236 RESID 94 (G): CA 46.713 46.713 45.537 1.176 RESID 94 (G): H 8.394 8.394 7.611 0.783 RESID 95 (L): N 118.734 118.734 122.118 -3.384 RESID 95 (L): HA 4.481 4.481 4.536 -0.055 RESID 95 (L): C 173.992 173.992 175.327 -1.335 RESID 95 (L): CA 53.115 53.115 53.254 -0.139 RESID 95 (L): CB 40.183 40.183 41.888 -1.704 RESID 95 (L): H 8.007 8.007 7.695 0.312 RESID 96 (P): HA 4.501 4.501 4.309 0.192 RESID 96 (P): C 177.779 177.779 177.635 0.144 RESID 96 (P): CA 62.721 62.721 63.241 -0.520 RESID 96 (P): CB 32.309 32.309 32.150 0.159 RESID 97 (A): N 128.262 128.262 127.891 0.371 RESID 97 (A): HA 4.014 4.014 3.980 0.034 RESID 97 (A): C 180.402 180.402 179.330 1.072 RESID 97 (A): CA 55.863 55.863 55.115 0.748 RESID 97 (A): CB 18.112 18.112 18.728 -0.616 RESID 97 (A): H 9.103 9.103 8.866 0.237 RESID 98 (E): N 116.009 116.009 118.461 -2.452 RESID 98 (E): HA 4.074 4.074 4.068 0.006 RESID 98 (E): C 179.861 179.861 178.399 1.462 RESID 98 (E): CA 59.867 59.867 59.319 0.548 RESID 98 (E): CB 29.281 29.281 29.063 0.218 RESID 98 (E): H 9.711 9.711 8.636 1.075 RESID 99 (A): N 121.813 121.813 122.809 -0.996 RESID 99 (A): HA 4.001 4.001 4.160 -0.159 RESID 99 (A): C 178.535 178.535 179.743 -1.208 RESID 99 (A): CA 54.696 54.696 55.050 -0.354 RESID 99 (A): CB 18.322 18.322 18.227 0.095 RESID 99 (A): H 7.652 7.652 7.252 0.400 RESID 100 (V): N 120.280 120.280 119.390 0.890 RESID 100 (V): HA 3.396 3.396 3.854 -0.458 RESID 100 (V): C 178.363 178.363 177.622 0.741 RESID 100 (V): CA 67.552 67.552 65.960 1.592 RESID 100 (V): CB 31.645 31.645 32.020 -0.374 RESID 100 (V): H 7.575 7.575 8.543 -0.968 RESID 101 (E): N 119.439 119.439 120.331 -0.892 RESID 101 (E): HA 4.195 4.195 4.008 0.187 RESID 101 (E): C 178.953 178.953 178.610 0.343 RESID 101 (E): CA 59.366 59.366 59.400 -0.034 RESID 101 (E): CB 29.160 29.160 29.239 -0.079 RESID 101 (E): H 8.321 8.321 8.054 0.267 RESID 102 (A): N 120.423 120.423 121.484 -1.061 RESID 102 (A): HA 4.245 4.245 4.123 0.122 RESID 102 (A): C 180.156 180.156 179.735 0.421 RESID 102 (A): CA 55.210 55.210 55.085 0.125 RESID 102 (A): CB 18.152 18.152 18.197 -0.045 RESID 102 (A): H 7.558 7.558 7.992 -0.434 RESID 103 (A): N 119.493 119.493 120.446 -0.953 RESID 103 (A): HA 3.903 3.903 3.880 0.023 RESID 103 (A): C 180.328 180.328 179.338 0.990 RESID 103 (A): CA 54.802 54.802 55.033 -0.231 RESID 103 (A): CB 18.123 18.123 18.181 -0.058 RESID 103 (A): H 8.425 8.425 8.551 -0.126 RESID 104 (N): N 119.350 119.350 115.660 3.690 RESID 104 (N): HA 4.583 4.583 4.549 0.034 RESID 104 (N): C 176.792 176.792 177.407 -0.615 RESID 104 (N): CA 56.005 56.005 55.583 0.422 RESID 104 (N): CB 38.334 38.334 38.904 -0.570 RESID 104 (N): H 8.401 8.401 7.857 0.544 RESID 105 (K): N 117.002 117.002 117.715 -0.713 RESID 105 (K): HA 4.360 4.360 4.203 0.157 RESID 105 (K): C 176.718 176.718 177.763 -1.045 RESID 105 (K): CA 56.252 56.252 56.301 -0.049 RESID 105 (K): CB 33.310 33.310 32.594 0.716 RESID 105 (K): H 7.657 7.657 8.128 -0.471 RESID 106 (G): N 108.960 108.960 108.113 0.847 RESID 106 (G): C 173.034 173.034 173.704 -0.670 RESID 106 (G): CA 46.114 46.114 45.132 0.982 RESID 106 (G): H 7.737 7.737 7.911 -0.174 RESID 107 (D): N 118.849 118.849 121.364 -2.515 RESID 107 (D): HA 4.749 4.749 5.005 -0.256 RESID 107 (D): C 175.318 175.318 176.614 -1.296 RESID 107 (D): CA 52.259 52.259 52.314 -0.055 RESID 107 (D): CB 42.032 42.032 41.088 0.944 RESID 107 (D): H 7.790 7.790 8.325 -0.535 RESID 108 (V): N 125.282 125.282 122.735 2.547 RESID 108 (V): HA 3.483 3.483 3.949 -0.466 RESID 108 (V): C 177.209 177.209 177.384 -0.175 RESID 108 (V): CA 66.569 66.569 65.932 0.637 RESID 108 (V): CB 32.054 32.054 31.521 0.533 RESID 108 (V): H 8.404 8.404 8.375 0.029 RESID 109 (E): N 120.548 120.548 121.925 -1.377 RESID 109 (E): HA 4.000 4.000 4.016 -0.016 RESID 109 (E): C 179.149 179.149 179.080 0.069 RESID 109 (E): CA 60.077 60.077 59.695 0.382 RESID 109 (E): CB 29.180 29.180 29.204 -0.024 RESID 109 (E): H 8.308 8.308 7.960 0.348 RESID 110 (A): N 121.703 121.703 122.234 -0.531 RESID 110 (A): HA 4.088 4.088 4.139 -0.051 RESID 110 (A): C 180.402 180.402 179.492 0.910 RESID 110 (A): CA 54.343 54.343 54.996 -0.653 RESID 110 (A): CB 18.192 18.192 18.358 -0.166 RESID 110 (A): H 8.186 8.186 8.928 -0.742 RESID 111 (F): N 122.282 122.282 120.281 2.001 RESID 111 (F): HA 3.808 3.808 4.097 -0.289 RESID 111 (F): C 175.613 175.613 176.863 -1.250 RESID 111 (F): CA 62.696 62.696 61.332 1.364 RESID 111 (F): CB 39.629 39.629 39.191 0.438 RESID 111 (F): H 8.368 8.368 8.159 0.209 RESID 112 (A): N 120.772 120.772 121.799 -1.027 RESID 112 (A): HA 3.758 3.758 3.800 -0.042 RESID 112 (A): C 179.297 179.297 179.044 0.253 RESID 112 (A): CA 55.634 55.634 55.678 -0.044 RESID 112 (A): CB 18.156 18.156 18.096 0.060 RESID 112 (A): H 8.527 8.527 8.437 0.090 RESID 113 (K): N 116.702 116.702 119.084 -2.382 RESID 113 (K): HA 3.955 3.955 3.971 -0.016 RESID 113 (K): C 178.830 178.830 178.499 0.331 RESID 113 (K): CA 59.289 59.289 59.218 0.071 RESID 113 (K): CB 32.260 32.260 32.540 -0.280 RESID 113 (K): H 8.104 8.104 7.991 0.113 RESID 114 (A): N 120.004 120.004 121.860 -1.856 RESID 114 (A): HA 4.100 4.100 4.287 -0.187 RESID 114 (A): C 179.714 179.714 180.339 -0.625 RESID 114 (A): CA 54.038 54.038 54.792 -0.754 RESID 114 (A): CB 18.533 18.533 18.388 0.145 RESID 114 (A): H 7.846 7.846 8.335 -0.489 RESID 115 (M): N 114.796 114.796 117.192 -2.396 RESID 115 (M): HA 4.413 4.413 3.986 0.427 RESID 115 (M): C 178.093 178.093 178.789 -0.696 RESID 115 (M): CA 54.660 54.660 57.622 -2.962 RESID 115 (M): CB 29.704 29.704 31.622 -1.918 RESID 115 (M): H 7.505 7.505 8.016 -0.511 RESID 116 (Q): N 120.694 120.694 118.668 2.026 RESID 116 (Q): HA 4.112 4.112 4.099 0.013 RESID 116 (Q): C 176.939 176.939 177.947 -1.008 RESID 116 (Q): CA 57.802 57.802 58.284 -0.482 RESID 116 (Q): CB 29.204 29.204 28.150 1.054 RESID 116 (Q): H 7.888 7.888 7.951 -0.063 RESID 117 (N): N 117.693 117.693 116.781 0.912 RESID 117 (N): HA 4.647 4.647 4.551 0.096 RESID 117 (N): C 175.367 175.367 176.917 -1.550 RESID 117 (N): CA 53.878 53.878 55.107 -1.229 RESID 117 (N): CB 38.624 38.624 38.460 0.164 RESID 117 (N): H 8.235 8.235 8.467 -0.232 RESID 118 (N): N 118.439 118.439 119.634 -1.195 RESID 118 (N): HA 4.716 4.716 4.744 -0.028 RESID 118 (N): C 174.385 174.385 177.082 -2.697 RESID 118 (N): CA 53.760 53.760 55.965 -2.205 RESID 118 (N): CB 39.669 39.669 39.492 0.176 RESID 118 (N): H 7.934 7.934 7.882 0.052 RESID 119 (A): N 123.366 123.366 123.291 0.075 RESID 119 (A): HA 4.324 4.324 4.123 0.201 RESID 119 (A): C 177.234 177.234 176.511 0.723 RESID 119 (A): CA 52.573 52.573 53.903 -1.330 RESID 119 (A): CB 19.199 19.199 19.213 -0.014 RESID 119 (A): H 7.889 7.889 8.122 -0.233 RESID 120 (K): N 121.786 121.786 116.000 5.786 RESID 120 (K): HA 4.600 4.600 4.007 0.593 RESID 120 (K): C 174.483 174.483 174.894 -0.411 RESID 120 (K): CA 54.155 54.155 55.977 -1.822 RESID 120 (K): CB 32.545 32.545 30.369 2.175 RESID 120 (K): H 8.212 8.212 7.946 0.266 RESID 121 (P): HA 4.423 4.423 4.148 0.275 RESID 121 (P): C 176.976 176.976 178.248 -1.272 RESID 121 (P): CA 63.133 63.133 65.122 -1.989 RESID 121 (P): CB 32.061 32.061 31.724 0.337 RESID 122 (E): N 121.477 121.477 115.793 5.684 RESID 122 (E): HA 4.250 4.250 4.089 0.161 RESID 122 (E): C 176.423 176.423 177.978 -1.555 RESID 122 (E): CA 56.702 56.702 58.000 -1.298 RESID 122 (E): CB 30.255 30.255 28.765 1.490 RESID 122 (E): H 8.624 8.624 8.494 0.130 RESID 123 (Q): N 122.463 122.463 121.188 1.275 RESID 123 (Q): HA 4.360 4.360 4.402 -0.042 RESID 123 (Q): C 175.637 175.637 174.316 1.321 RESID 123 (Q): CA 55.728 55.728 54.764 0.964 RESID 123 (Q): CB 29.638 29.638 27.526 2.112 RESID 123 (Q): H 8.476 8.476 7.664 0.812 RESID 124 (K): N 123.793 123.793 120.384 3.409 RESID 124 (K): HA 4.355 4.355 4.572 -0.217 RESID 124 (K): C 176.497 176.497 176.251 0.246 RESID 124 (K): CA 56.221 56.221 56.004 0.217 RESID 124 (K): CB 33.133 33.133 33.149 -0.016 RESID 124 (K): H 8.484 8.484 7.588 0.896 RESID 125 (E): N 122.779 122.779 120.309 2.470 RESID 125 (E): HA 4.270 4.270 4.329 -0.059 RESID 125 (E): C 176.963 176.963 177.575 -0.612 RESID 125 (E): CA 56.769 56.769 56.571 0.198 RESID 125 (E): CB 30.225 30.225 30.332 -0.107 RESID 125 (E): H 8.588 8.588 8.493 0.095 RESID 126 (G): N 110.231 110.231 107.964 2.267 RESID 126 (G): C 173.844 173.844 173.376 0.468 RESID 126 (G): CA 45.272 45.272 44.515 0.757 RESID 126 (G): H 8.502 8.502 7.549 0.953 RESID 127 (D): N 120.753 120.753 122.676 -1.923 RESID 127 (D): HA 4.692 4.692 4.676 0.016 RESID 127 (D): C 176.718 176.718 177.721 -1.003 RESID 127 (D): CA 54.349 54.349 54.965 -0.616 RESID 127 (D): CB 41.333 41.333 41.534 -0.201 RESID 127 (D): H 8.285 8.285 8.465 -0.180 RESID 128 (T): N 114.639 114.639 113.925 0.714 RESID 128 (T): HA 4.312 4.312 3.846 0.466 RESID 128 (T): C 174.704 174.704 174.411 0.293 RESID 128 (T): CA 62.087 62.087 64.055 -1.968 RESID 128 (T): CB 69.695 69.695 68.471 1.224 RESID 128 (T): H 8.192 8.192 8.081 0.111 RESID 129 (K): N 123.646 123.646 118.909 4.737 RESID 129 (K): HA 4.358 4.358 3.935 0.423 RESID 129 (K): C 176.251 176.251 174.623 1.628 RESID 129 (K): CA 56.548 56.548 57.440 -0.892 RESID 129 (K): CB 32.900 32.900 31.365 1.535 RESID 129 (K): H 8.363 8.363 8.282 0.081 RESID 130 (D): N 121.474 121.474 118.575 2.899 RESID 130 (D): HA 4.572 4.572 4.724 -0.152 RESID 130 (D): C 175.910 175.910 175.686 0.224 RESID 130 (D): CA 54.343 54.343 54.190 0.153 RESID 130 (D): CB 41.276 41.276 41.603 -0.327 RESID 130 (D): H 8.368 8.368 8.015 0.353 RESID 131 (K): N 121.960 121.960 124.454 -2.494 RESID 131 (K): HA 4.309 4.309 4.240 0.069 RESID 131 (K): C 176.423 176.423 176.828 -0.405 RESID 131 (K): CA 56.267 56.267 56.522 -0.255 RESID 131 (K): CB 33.002 33.002 32.715 0.287 RESID 131 (K): H 8.180 8.180 8.411 -0.231 RESID 132 (K): N 123.479 123.479 119.463 4.016 RESID 132 (K): HA 4.347 4.347 4.032 0.315 RESID 132 (K): C 176.399 176.399 175.483 0.916 RESID 132 (K): CA 56.221 56.221 57.392 -1.171 RESID 132 (K): CB 32.979 32.979 32.094 0.885 RESID 132 (K): H 8.473 8.473 7.754 0.719 RESID 133 (D): N 121.882 121.882 117.980 3.902 RESID 133 (D): HA 4.597 4.597 4.573 0.024 RESID 133 (D): C 176.234 176.234 175.071 1.163 RESID 133 (D): CA 54.766 54.766 54.266 0.500 RESID 133 (D): CB 41.095 41.095 41.671 -0.576 RESID 133 (D): H 8.434 8.434 8.210 0.224 RESID 134 (E): N 120.653 120.653 119.417 1.236 RESID 134 (E): HA 4.304 4.304 4.137 0.167 RESID 134 (E): C 176.448 176.448 175.059 1.389 RESID 134 (E): CA 56.717 56.717 56.707 0.010 RESID 134 (E): CB 30.281 30.281 29.500 0.781 RESID 134 (E): H 8.371 8.371 8.424 -0.053 RESID 135 (E): N 121.474 121.474 123.420 -1.946 RESID 135 (E): HA 4.309 4.309 4.499 -0.190 RESID 135 (E): C 176.521 176.521 176.271 0.250 RESID 135 (E): CA 56.648 56.648 56.062 0.585 RESID 135 (E): CB 30.298 30.298 30.029 0.269 RESID 135 (E): H 8.381 8.381 8.686 -0.305 RESID 136 (E): N 122.057 122.057 126.004 -3.947 RESID 136 (E): HA 4.269 4.269 4.353 -0.084 RESID 136 (E): C 176.079 176.079 175.770 0.309 RESID 136 (E): CA 56.562 56.562 55.824 0.738 RESID 136 (E): CB 30.563 30.563 30.573 -0.010 RESID 136 (E): H 8.386 8.386 8.743 -0.357 RESID 137 (D): N 121.857 121.857 120.980 0.877 RESID 137 (D): HA 4.609 4.609 4.394 0.215 RESID 137 (D): C 176.251 176.251 176.411 -0.160 RESID 137 (D): CA 54.317 54.317 55.215 -0.898 RESID 137 (D): CB 41.101 41.101 40.398 0.703 RESID 137 (D): H 8.446 8.446 8.846 -0.400 RESID 138 (M): N 121.949 121.949 124.099 -2.150 RESID 138 (M): HA 4.529 4.529 4.297 0.232 RESID 138 (M): C 176.262 176.262 176.221 0.041 RESID 138 (M): CA 55.436 55.436 57.375 -1.939 RESID 138 (M): CB 32.717 32.717 32.757 -0.040 RESID 138 (M): H 8.369 8.369 8.810 -0.441 RESID 139 (S): N 117.507 117.507 113.717 3.790 RESID 139 (S): HA 4.410 4.410 4.544 -0.134 RESID 139 (S): C 174.483 174.483 174.687 -0.204 RESID 139 (S): CA 58.694 58.694 59.087 -0.393 RESID 139 (S): CB 63.743 63.743 63.554 0.189 RESID 139 (S): H 8.448 8.448 8.142 0.306 RESID 140 (L): N 124.863 124.863 122.630 2.233 RESID 140 (L): HA 4.417 4.417 4.105 0.312 RESID 140 (L): C 176.300 176.300 177.079 -0.779 RESID 140 (L): CA 55.087 55.087 57.123 -2.036 RESID 140 (L): CB 42.337 42.337 42.581 -0.244 RESID 140 (L): H 8.322 8.322 7.533 0.789 N HA C CA CB H RESID 3 (A): 1.964 0.286 1.162 0.262 1.085 0.096 RESID 4 (I): 0.754 0.149 -0.085 0.447 2.022 0.106 RESID 5 (L): -4.167 -0.069 0.741 0.102 0.165 -0.449 RESID 6 (A): -4.395 -0.180 1.198 0.487 -0.229 -0.504 RESID 7 (T): -3.812 -0.210 1.061 0.004 1.466 0.173 RESID 8 (M): -3.609 -0.036 0.275 0.617 0.440 -0.070 RESID 9 (N): -3.854 -0.347 0.311 0.921 -1.852 -0.235 RESID 10 (V): 2.005 -0.284 -1.318 -0.074 0.730 -0.180 RESID 11 (P): ----- -0.266 0.482 0.575 -0.658 ----- RESID 12 (A): 3.085 -0.192 1.827 0.265 -1.201 0.033 RESID 13 (G): 0.193 ----- -0.460 0.679 ----- 0.062 RESID 14 (P): ----- 0.148 0.765 0.109 0.400 ----- RESID 15 (A): -1.780 0.178 -0.044 0.882 -0.352 0.426 RESID 16 (G): -3.209 ----- 0.671 0.103 ----- -0.310 RESID 17 (G): -1.042 ----- 1.344 0.489 ----- 0.615 RESID 18 (Q): -4.299 -0.175 0.614 0.588 -0.088 -0.021 RESID 19 (Q): -2.787 -0.128 0.504 0.571 -0.059 0.055 RESID 20 (V): 2.467 0.194 -0.039 -0.369 0.771 0.051 RESID 21 (D): -0.824 0.010 0.080 -0.679 -0.443 0.226 RESID 22 (L): -0.102 0.030 0.199 -0.343 1.327 0.589 RESID 23 (A): 0.746 -0.532 -1.545 -0.315 -0.275 0.733 RESID 24 (S): -3.122 -0.032 -1.573 -1.289 0.238 -0.389 RESID 25 (V): -3.605 0.328 -0.292 -0.996 1.504 -0.361 RESID 26 (L): -0.121 -0.138 -1.661 -0.551 -0.963 0.186 RESID 27 (T): -4.416 -0.462 -0.270 0.572 -0.454 -1.273 RESID 28 (P): ----- 0.184 -0.300 1.133 0.666 ----- RESID 29 (E): 0.175 -0.300 1.420 1.414 0.642 0.066 RESID 30 (I): -0.046 -0.070 -0.367 -0.268 0.233 -0.106 RESID 31 (M): -5.194 0.310 0.922 -0.749 -0.117 0.448 RESID 32 (A): -0.164 -0.051 -1.248 0.960 -0.176 0.558 RESID 33 (P): ----- 0.038 0.953 0.266 0.002 ----- RESID 34 (I): -1.638 0.125 -1.028 -0.247 0.862 -0.948 RESID 35 (L): -5.061 -0.368 -0.747 -0.071 0.684 -0.207 RESID 36 (A): -2.947 -0.409 -0.565 -0.087 -0.112 0.008 RESID 37 (N): 1.357 -0.270 -0.090 2.753 0.972 -0.317 RESID 38 (A): 0.460 -0.060 1.340 0.958 0.103 0.263 RESID 39 (D): -0.287 0.109 0.930 0.273 -0.405 -0.113 RESID 40 (V): 5.916 -0.433 0.932 1.097 0.209 0.837 RESID 41 (Q): -2.677 -0.323 0.089 1.985 -1.459 1.069 RESID 42 (E): -1.733 -0.038 -0.063 0.366 0.142 -0.583 RESID 43 (R): -1.036 0.007 -0.853 -0.854 -0.070 -0.117 RESID 44 (L): -1.919 0.046 -1.441 0.100 -0.122 0.225 RESID 45 (L): -2.518 0.026 -0.910 -0.601 1.034 -0.348 RESID 46 (P): ----- 0.102 0.086 0.790 -0.073 ----- RESID 47 (Y): 0.482 -0.254 -0.577 0.502 -0.407 0.505 RESID 48 (L): 0.071 0.189 -0.073 0.255 0.992 0.374 RESID 49 (P): ----- -0.151 0.300 0.282 -0.190 ----- RESID 50 (S): -1.893 -0.020 0.407 -0.499 0.904 -0.133 RESID 51 (G): -0.232 ----- -0.256 0.397 ----- 0.203 RESID 52 (E): -1.960 0.039 -0.391 -1.095 0.442 -0.058 RESID 53 (S): -1.850 -0.034 0.178 0.174 0.117 0.325 RESID 54 (L): 0.055 -0.027 0.202 0.106 0.769 0.378 RESID 55 (P): ----- -0.186 -0.871 0.319 -0.153 ----- RESID 56 (Q): -3.867 0.103 -0.169 -0.116 1.012 -0.634 RESID 57 (T): -3.717 0.220 -0.837 -0.600 0.708 -0.587 RESID 58 (A): -1.287 0.028 -0.168 -0.568 -0.474 0.163 RESID 59 (D): -1.063 0.015 -0.181 -0.754 0.340 -0.235 RESID 60 (E): -0.703 0.071 0.476 -0.085 1.416 0.163 RESID 61 (I): -1.349 0.015 -2.433 -0.966 -0.407 -0.198 RESID 62 (Q): -1.416 -0.118 -0.572 0.430 1.138 -0.266 RESID 63 (N): -2.195 0.198 -0.730 -0.358 1.371 -0.001 RESID 64 (T): -1.820 0.190 0.020 -1.143 -0.148 0.103 RESID 65 (L): -1.569 -0.276 2.404 1.626 0.550 -0.663 RESID 68 (P): ----- -0.148 1.166 0.661 -0.545 ----- RESID 69 (Q): 0.331 0.141 0.989 -0.736 1.853 -1.346 RESID 70 (F): 2.543 -0.081 -0.414 1.122 0.134 0.974 RESID 71 (Q): -0.190 -0.001 0.845 0.275 -0.779 0.232 RESID 72 (Q): 0.210 0.181 0.614 0.062 -0.032 0.088 RESID 73 (A): 1.218 0.018 -0.065 0.522 -1.701 -0.100 RESID 74 (L): -0.541 -0.190 1.241 1.207 0.170 -0.033 RESID 75 (G): 1.171 ----- 1.146 -0.236 ----- 0.387 RESID 76 (M): 2.369 -0.195 -0.743 0.685 1.503 0.008 RESID 77 (F): -3.822 -0.333 -1.004 -0.481 -0.033 0.314 RESID 78 (S): -1.109 -0.421 -0.871 -0.585 0.221 0.257 RESID 79 (A): -0.101 -0.008 1.381 0.152 -0.356 -0.487 RESID 80 (A): 0.060 0.160 1.864 0.129 -0.086 0.143 RESID 81 (L): 2.757 -0.056 1.655 -0.177 -0.304 0.836 RESID 82 (A): 1.103 0.206 -1.689 -0.497 -0.141 -0.016 RESID 83 (S): -3.149 0.166 0.097 0.345 1.617 -0.294 RESID 84 (G): 0.231 ----- 1.010 -0.005 ----- -0.208 RESID 85 (Q): -2.701 0.010 0.317 -0.249 0.510 0.202 RESID 86 (L): -4.678 -0.050 0.980 1.142 0.070 0.779 RESID 87 (G): -1.712 ----- -0.124 1.774 ----- 0.228 RESID 88 (P): ----- 0.159 -0.607 -0.278 1.030 ----- RESID 89 (L): -2.659 0.284 -0.500 -1.739 1.469 -0.461 RESID 90 (M): -4.188 0.296 -0.536 -0.161 0.645 -0.352 RESID 91 (C): -1.560 0.124 -1.075 -1.261 0.145 0.271 RESID 92 (Q): -1.957 0.275 -0.606 -1.077 1.145 -0.247 RESID 93 (F): -1.165 0.184 -0.539 1.080 1.165 0.301 RESID 94 (G): 1.232 ----- -0.236 1.176 ----- 0.783 RESID 95 (L): -3.384 -0.055 -1.335 -0.139 -1.704 0.312 RESID 96 (P): ----- 0.192 0.144 -0.520 0.159 ----- RESID 97 (A): 0.371 0.034 1.072 0.748 -0.616 0.237 RESID 98 (E): -2.452 0.006 1.462 0.548 0.218 1.075 RESID 99 (A): -0.996 -0.159 -1.208 -0.354 0.095 0.400 RESID 100 (V): 0.890 -0.458 0.741 1.592 -0.374 -0.968 RESID 101 (E): -0.892 0.187 0.343 -0.034 -0.079 0.267 RESID 102 (A): -1.061 0.122 0.421 0.125 -0.045 -0.434 RESID 103 (A): -0.953 0.023 0.990 -0.231 -0.058 -0.126 RESID 104 (N): 3.690 0.034 -0.615 0.422 -0.570 0.544 RESID 105 (K): -0.713 0.157 -1.045 -0.049 0.716 -0.471 RESID 106 (G): 0.847 ----- -0.670 0.982 ----- -0.174 RESID 107 (D): -2.515 -0.256 -1.296 -0.055 0.944 -0.535 RESID 108 (V): 2.547 -0.466 -0.175 0.637 0.533 0.029 RESID 109 (E): -1.377 -0.016 0.069 0.382 -0.024 0.348 RESID 110 (A): -0.531 -0.051 0.910 -0.653 -0.166 -0.742 RESID 111 (F): 2.001 -0.289 -1.250 1.364 0.438 0.209 RESID 112 (A): -1.027 -0.042 0.253 -0.044 0.060 0.090 RESID 113 (K): -2.382 -0.016 0.331 0.071 -0.280 0.113 RESID 114 (A): -1.856 -0.187 -0.625 -0.754 0.145 -0.489 RESID 115 (M): -2.396 0.427 -0.696 -2.962 -1.918 -0.511 RESID 116 (Q): 2.026 0.013 -1.008 -0.482 1.054 -0.063 RESID 117 (N): 0.912 0.096 -1.550 -1.229 0.164 -0.232 RESID 118 (N): -1.195 -0.028 -2.697 -2.205 0.176 0.052 RESID 119 (A): 0.075 0.201 0.723 -1.330 -0.014 -0.233 RESID 120 (K): 5.786 0.593 -0.411 -1.822 2.175 0.266 RESID 121 (P): ----- 0.275 -1.272 -1.989 0.337 ----- RESID 122 (E): 5.684 0.161 -1.555 -1.298 1.490 0.130 RESID 123 (Q): 1.275 -0.042 1.321 0.964 2.112 0.812 RESID 124 (K): 3.409 -0.217 0.246 0.217 -0.016 0.896 RESID 125 (E): 2.470 -0.059 -0.612 0.198 -0.107 0.095 RESID 126 (G): 2.267 ----- 0.468 0.757 ----- 0.953 RESID 127 (D): -1.923 0.016 -1.003 -0.616 -0.201 -0.180 RESID 128 (T): 0.714 0.466 0.293 -1.968 1.224 0.111 RESID 129 (K): 4.737 0.423 1.628 -0.892 1.535 0.081 RESID 130 (D): 2.899 -0.152 0.224 0.153 -0.327 0.353 RESID 131 (K): -2.494 0.069 -0.405 -0.255 0.287 -0.231 RESID 132 (K): 4.016 0.315 0.916 -1.171 0.885 0.719 RESID 133 (D): 3.902 0.024 1.163 0.500 -0.576 0.224 RESID 134 (E): 1.236 0.167 1.389 0.010 0.781 -0.053 RESID 135 (E): -1.946 -0.190 0.250 0.585 0.269 -0.305 RESID 136 (E): -3.947 -0.084 0.309 0.738 -0.010 -0.357 RESID 137 (D): 0.877 0.215 -0.160 -0.898 0.703 -0.400 RESID 138 (M): -2.150 0.232 0.041 -1.939 -0.040 -0.441 RESID 139 (S): 3.790 -0.134 -0.204 -0.393 0.189 0.306 RESID 140 (L): 2.233 0.312 -0.779 -2.036 -0.244 0.789 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 125 Average Difference: 0.555 +/- 2.429 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 147 Average Difference: -0.018 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.929 ppm Count: 137 Average Difference: 0.009 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 0.892 ppm Count: 137 Average Difference: 0.013 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 127 Average Difference: -0.260 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 125 Average Difference: -0.036 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.617 0.144 RESID 2 (N): C 174.709 174.709 173.375 1.334 RESID 2 (N): CA 53.175 53.175 53.647 -0.472 RESID 2 (N): CB 38.867 38.867 38.945 -0.078 RESID 3 (A): N 124.754 124.754 123.307 1.447 RESID 3 (A): HA 4.324 4.324 4.583 -0.259 RESID 3 (A): C 177.470 177.470 176.491 0.979 RESID 3 (A): CA 52.663 52.663 51.973 0.690 RESID 3 (A): CB 19.151 19.151 20.045 -0.894 RESID 3 (A): H 8.386 8.386 8.236 0.150 RESID 4 (I): N 120.292 120.292 124.143 -3.851 RESID 4 (I): HA 4.113 4.113 4.043 0.070 RESID 4 (I): C 176.178 176.178 175.563 0.615 RESID 4 (I): CA 61.180 61.180 62.650 -1.470 RESID 4 (I): CB 38.334 38.334 36.163 2.171 RESID 4 (I): H 8.148 8.148 8.643 -0.495 RESID 5 (L): N 126.295 126.295 127.171 -0.876 RESID 5 (L): HA 4.383 4.383 4.358 0.025 RESID 5 (L): C 176.963 176.963 176.683 0.280 RESID 5 (L): CA 55.147 55.147 55.432 -0.285 RESID 5 (L): CB 42.287 42.287 42.743 -0.456 RESID 5 (L): H 8.244 8.244 8.292 -0.048 RESID 6 (A): N 124.823 124.823 121.665 3.158 RESID 6 (A): HA 4.375 4.375 4.042 0.333 RESID 6 (A): C 177.810 177.810 176.698 1.112 RESID 6 (A): CA 52.604 52.604 54.366 -1.762 RESID 6 (A): CB 19.279 19.279 17.805 1.474 RESID 6 (A): H 8.292 8.292 8.285 0.007 RESID 7 (T): N 112.380 112.380 112.648 -0.268 RESID 7 (T): HA 4.326 4.326 4.585 -0.260 RESID 7 (T): C 174.508 174.508 173.780 0.728 RESID 7 (T): CA 61.742 61.742 61.817 -0.075 RESID 7 (T): CB 69.804 69.804 70.971 -1.167 RESID 7 (T): H 8.009 8.009 7.808 0.201 RESID 8 (M): N 122.058 122.058 123.832 -1.774 RESID 8 (M): HA 4.529 4.529 4.379 0.150 RESID 8 (M): C 175.564 175.564 175.751 -0.187 RESID 8 (M): CA 55.501 55.501 56.137 -0.636 RESID 8 (M): CB 33.045 33.045 33.143 -0.098 RESID 8 (M): H 8.274 8.274 8.474 -0.200 RESID 9 (N): N 120.173 120.173 116.078 4.095 RESID 9 (N): HA 4.723 4.723 4.532 0.191 RESID 9 (N): C 174.505 174.505 174.104 0.401 RESID 9 (N): CA 53.376 53.376 53.614 -0.238 RESID 9 (N): CB 38.973 38.973 38.654 0.319 RESID 9 (N): H 8.463 8.463 7.826 0.637 RESID 10 (V): N 121.649 121.649 119.334 2.315 RESID 10 (V): HA 4.427 4.427 4.477 -0.050 RESID 10 (V): C 174.237 174.237 174.982 -0.745 RESID 10 (V): CA 59.809 59.809 59.934 -0.125 RESID 10 (V): CB 32.642 32.642 31.817 0.825 RESID 10 (V): H 8.124 8.124 8.313 -0.189 RESID 11 (P): HA 4.411 4.411 4.444 -0.033 RESID 11 (P): C 176.429 176.429 177.259 -0.830 RESID 11 (P): CA 63.129 63.129 63.240 -0.111 RESID 11 (P): CB 32.099 32.099 32.200 -0.101 RESID 12 (A): N 124.526 124.526 118.942 5.584 RESID 12 (A): HA 4.364 4.364 4.090 0.274 RESID 12 (A): C 177.884 177.884 177.170 0.714 RESID 12 (A): CA 52.258 52.258 52.743 -0.485 RESID 12 (A): CB 19.434 19.434 17.336 2.098 RESID 12 (A): H 8.416 8.416 8.260 0.156 RESID 13 (G): N 108.168 108.168 106.766 1.402 RESID 13 (G): C 171.855 171.855 172.669 -0.814 RESID 13 (G): CA 44.542 44.542 42.942 1.600 RESID 13 (G): H 8.207 8.207 8.015 0.192 RESID 14 (P): HA 4.424 4.424 4.606 -0.182 RESID 14 (P): C 177.176 177.176 176.329 0.847 RESID 14 (P): CA 63.197 63.197 61.620 1.577 RESID 14 (P): CB 32.086 32.086 31.531 0.555 RESID 15 (A): N 124.413 124.413 121.624 2.789 RESID 15 (A): HA 4.350 4.350 4.097 0.253 RESID 15 (A): C 178.388 178.388 175.889 2.499 RESID 15 (A): CA 52.684 52.684 53.224 -0.540 RESID 15 (A): CB 19.033 19.033 18.213 0.820 RESID 15 (A): H 8.519 8.519 7.448 1.071 RESID 16 (G): N 108.200 108.200 104.773 3.427 RESID 16 (G): C 174.753 174.753 172.330 2.423 RESID 16 (G): CA 45.374 45.374 45.197 0.177 RESID 16 (G): H 8.379 8.379 8.120 0.259 RESID 17 (G): N 108.480 108.480 106.688 1.792 RESID 17 (G): C 174.065 174.065 173.610 0.455 RESID 17 (G): CA 45.173 45.173 44.872 0.301 RESID 17 (G): H 8.248 8.248 8.234 0.014 RESID 18 (Q): N 119.688 119.688 121.756 -2.068 RESID 18 (Q): HA 4.340 4.340 4.447 -0.107 RESID 18 (Q): C 175.834 175.834 176.930 -1.096 RESID 18 (Q): CA 55.815 55.815 55.439 0.376 RESID 18 (Q): CB 29.330 29.330 29.558 -0.229 RESID 18 (Q): H 8.312 8.312 8.238 0.074 RESID 19 (Q): N 122.017 122.017 119.176 2.841 RESID 19 (Q): HA 4.375 4.375 3.980 0.395 RESID 19 (Q): C 175.785 175.785 174.792 0.993 RESID 19 (Q): CA 55.805 55.805 57.741 -1.936 RESID 19 (Q): CB 29.620 29.620 28.416 1.204 RESID 19 (Q): H 8.523 8.523 8.863 -0.340 RESID 20 (V): N 122.351 122.351 122.425 -0.074 RESID 20 (V): HA 4.018 4.018 4.186 -0.168 RESID 20 (V): C 175.086 175.086 175.456 -0.370 RESID 20 (V): CA 62.307 62.307 61.664 0.643 RESID 20 (V): CB 33.216 33.216 31.728 1.488 RESID 20 (V): H 8.348 8.348 7.886 0.462 RESID 21 (D): N 125.283 125.283 127.432 -2.149 RESID 21 (D): HA 4.726 4.726 4.695 0.031 RESID 21 (D): C 177.381 177.381 177.196 0.185 RESID 21 (D): CA 53.302 53.302 53.446 -0.144 RESID 21 (D): CB 40.855 40.855 41.212 -0.357 RESID 21 (D): H 8.544 8.544 8.701 -0.158 RESID 22 (L): N 126.531 126.531 125.830 0.701 RESID 22 (L): HA 4.066 4.066 4.114 -0.048 RESID 22 (L): C 178.265 178.265 178.019 0.246 RESID 22 (L): CA 57.590 57.590 57.642 -0.052 RESID 22 (L): CB 42.148 42.148 40.999 1.149 RESID 22 (L): H 8.787 8.787 7.898 0.889 RESID 23 (A): N 120.452 120.452 119.900 0.552 RESID 23 (A): HA 4.194 4.194 4.735 -0.541 RESID 23 (A): C 178.142 178.142 179.385 -1.243 RESID 23 (A): CA 54.124 54.124 54.396 -0.272 RESID 23 (A): CB 18.156 18.156 18.603 -0.447 RESID 23 (A): H 8.513 8.513 8.230 0.283 RESID 24 (S): N 111.063 111.063 113.799 -2.736 RESID 24 (S): HA 4.339 4.339 4.346 -0.007 RESID 24 (S): C 174.286 174.286 175.846 -1.560 RESID 24 (S): CA 60.101 60.101 60.773 -0.672 RESID 24 (S): CB 63.638 63.638 63.703 -0.065 RESID 24 (S): H 7.760 7.760 7.973 -0.213 RESID 25 (V): N 117.027 117.027 120.901 -3.874 RESID 25 (V): HA 4.326 4.326 4.083 0.243 RESID 25 (V): C 175.146 175.146 175.438 -0.292 RESID 25 (V): CA 62.787 62.787 63.389 -0.602 RESID 25 (V): CB 34.183 34.183 33.227 0.956 RESID 25 (V): H 7.313 7.313 7.377 -0.064 RESID 26 (L): N 121.654 121.654 121.745 -0.091 RESID 26 (L): HA 4.463 4.463 4.661 -0.198 RESID 26 (L): C 173.820 173.820 175.299 -1.479 RESID 26 (L): CA 52.806 52.806 53.425 -0.619 RESID 26 (L): CB 39.543 39.543 42.710 -3.167 RESID 26 (L): H 8.334 8.334 8.119 0.215 RESID 27 (T): N 108.991 108.991 114.409 -5.418 RESID 27 (T): HA 4.633 4.633 4.870 -0.237 RESID 27 (T): C 173.967 173.967 174.049 -0.082 RESID 27 (T): CA 59.363 59.363 58.895 0.468 RESID 27 (T): CB 68.558 68.558 68.852 -0.294 RESID 27 (T): H 6.617 6.617 8.386 -1.769 RESID 28 (P): HA 3.716 3.716 3.558 0.158 RESID 28 (P): C 177.534 177.534 177.612 -0.078 RESID 28 (P): CA 66.107 66.107 65.656 0.451 RESID 28 (P): CB 31.698 31.698 31.082 0.616 RESID 29 (E): N 114.505 114.505 116.237 -1.732 RESID 29 (E): HA 3.848 3.848 4.019 -0.171 RESID 29 (E): C 178.609 178.609 178.279 0.330 RESID 29 (E): CA 59.848 59.848 58.754 1.094 RESID 29 (E): CB 29.137 29.137 27.855 1.282 RESID 29 (E): H 8.330 8.330 8.695 -0.365 RESID 30 (I): N 118.615 118.615 120.791 -2.176 RESID 30 (I): HA 3.818 3.818 3.828 -0.010 RESID 30 (I): C 177.209 177.209 177.394 -0.185 RESID 30 (I): CA 63.237 63.237 63.942 -0.705 RESID 30 (I): CB 38.696 38.696 38.142 0.554 RESID 30 (I): H 7.257 7.257 7.324 -0.067 RESID 31 (M): N 111.899 111.899 115.787 -3.888 RESID 31 (M): HA 4.534 4.534 4.325 0.209 RESID 31 (M): C 178.584 178.584 177.453 1.131 RESID 31 (M): CA 53.801 53.801 53.926 -0.125 RESID 31 (M): CB 30.620 30.620 31.142 -0.522 RESID 31 (M): H 8.206 8.206 7.966 0.240 RESID 32 (A): N 124.526 124.526 124.816 -0.290 RESID 32 (A): HA 4.092 4.092 4.130 -0.038 RESID 32 (A): C 175.174 175.174 176.441 -1.267 RESID 32 (A): CA 57.902 57.902 56.998 0.904 RESID 32 (A): CB 15.909 15.909 16.066 -0.157 RESID 32 (A): H 8.416 8.416 7.856 0.560 RESID 33 (P): HA 4.293 4.293 4.286 0.007 RESID 33 (P): C 178.002 178.002 176.940 1.062 RESID 33 (P): CA 65.300 65.300 64.979 0.321 RESID 33 (P): CB 31.202 31.202 31.232 -0.030 RESID 34 (I): N 116.007 116.007 117.581 -1.574 RESID 34 (I): HA 3.098 3.098 3.167 -0.069 RESID 34 (I): C 176.914 176.914 177.883 -0.969 RESID 34 (I): CA 64.231 64.231 64.258 -0.027 RESID 34 (I): CB 38.638 38.638 37.901 0.737 RESID 34 (I): H 6.426 6.426 6.943 -0.517 RESID 35 (L): N 113.851 113.851 119.229 -5.378 RESID 35 (L): HA 3.908 3.908 4.240 -0.332 RESID 35 (L): C 176.865 176.865 177.862 -0.997 RESID 35 (L): CA 56.152 56.152 56.609 -0.457 RESID 35 (L): CB 42.046 42.046 41.401 0.645 RESID 35 (L): H 8.135 8.135 8.150 -0.015 RESID 36 (A): N 115.531 115.531 117.980 -2.449 RESID 36 (A): HA 4.010 4.010 4.248 -0.238 RESID 36 (A): C 176.497 176.497 176.915 -0.418 RESID 36 (A): CA 52.308 52.308 52.355 -0.047 RESID 36 (A): CB 19.114 19.114 19.446 -0.332 RESID 36 (A): H 7.340 7.340 7.467 -0.127 RESID 37 (N): N 119.135 119.135 117.528 1.607 RESID 37 (N): HA 4.594 4.594 4.765 -0.171 RESID 37 (N): C 175.613 175.613 175.984 -0.371 RESID 37 (N): CA 54.564 54.564 51.947 2.617 RESID 37 (N): CB 40.740 40.740 39.711 1.029 RESID 37 (N): H 7.208 7.208 7.566 -0.358 RESID 38 (A): N 130.194 130.194 129.664 0.530 RESID 38 (A): HA 3.989 3.989 3.977 0.012 RESID 38 (A): C 179.714 179.714 178.746 0.968 RESID 38 (A): CA 55.721 55.721 55.202 0.519 RESID 38 (A): CB 18.879 18.879 18.647 0.232 RESID 38 (A): H 9.169 9.169 8.982 0.187 RESID 39 (D): N 118.429 118.429 117.984 0.445 RESID 39 (D): HA 4.529 4.529 4.655 -0.126 RESID 39 (D): C 179.223 179.223 178.404 0.819 RESID 39 (D): CA 57.618 57.618 56.925 0.693 RESID 39 (D): CB 40.536 40.536 41.062 -0.526 RESID 39 (D): H 7.875 7.875 8.165 -0.290 RESID 40 (V): N 122.487 122.487 116.245 6.242 RESID 40 (V): HA 3.400 3.400 3.825 -0.425 RESID 40 (V): C 178.560 178.560 177.709 0.851 RESID 40 (V): CA 67.110 67.110 65.794 1.316 RESID 40 (V): CB 31.550 31.550 31.263 0.287 RESID 40 (V): H 8.553 8.553 7.534 1.019 RESID 41 (Q): N 117.346 117.346 120.668 -3.322 RESID 41 (Q): HA 3.679 3.679 3.994 -0.315 RESID 41 (Q): C 178.609 178.609 178.653 -0.044 RESID 41 (Q): CA 61.220 61.220 59.492 1.728 RESID 41 (Q): CB 26.851 26.851 28.334 -1.483 RESID 41 (Q): H 8.682 8.682 7.773 0.909 RESID 42 (E): N 117.437 117.437 119.722 -2.285 RESID 42 (E): HA 4.058 4.058 4.077 -0.019 RESID 42 (E): C 178.683 178.683 178.523 0.160 RESID 42 (E): CA 59.653 59.653 59.005 0.648 RESID 42 (E): CB 29.668 29.668 29.407 0.261 RESID 42 (E): H 7.746 7.746 8.240 -0.494 RESID 43 (R): N 115.123 115.123 116.646 -1.523 RESID 43 (R): HA 4.226 4.226 4.172 0.054 RESID 43 (R): C 176.890 176.890 177.483 -0.593 RESID 43 (R): CA 56.570 56.570 57.819 -1.249 RESID 43 (R): CB 30.047 30.047 30.227 -0.180 RESID 43 (R): H 7.431 7.431 7.508 -0.077 RESID 44 (L): N 117.235 117.235 119.033 -1.798 RESID 44 (L): HA 4.442 4.442 4.376 0.066 RESID 44 (L): C 177.528 177.528 179.025 -1.497 RESID 44 (L): CA 56.133 56.133 56.160 -0.027 RESID 44 (L): CB 41.713 41.713 41.889 -0.176 RESID 44 (L): H 7.838 7.838 7.811 0.027 RESID 45 (L): N 118.929 118.929 121.328 -2.399 RESID 45 (L): HA 4.111 4.111 4.075 0.036 RESID 45 (L): C 175.956 175.956 176.753 -0.797 RESID 45 (L): CA 59.561 59.561 60.299 -0.738 RESID 45 (L): CB 40.081 40.081 39.005 1.076 RESID 45 (L): H 7.371 7.371 7.956 -0.585 RESID 46 (P): HA 4.218 4.218 4.104 0.114 RESID 46 (P): C 176.530 176.530 176.292 0.238 RESID 46 (P): CA 65.055 65.055 64.554 0.501 RESID 46 (P): CB 30.885 30.885 31.117 -0.232 RESID 47 (Y): N 114.451 114.451 112.520 1.931 RESID 47 (Y): HA 4.403 4.403 4.624 -0.221 RESID 47 (Y): C 174.974 174.974 174.972 0.002 RESID 47 (Y): CA 57.284 57.284 56.932 0.352 RESID 47 (Y): CB 38.288 38.288 38.653 -0.365 RESID 47 (Y): H 7.901 7.901 7.545 0.356 RESID 48 (L): N 124.290 124.290 124.189 0.101 RESID 48 (L): HA 4.643 4.643 4.476 0.167 RESID 48 (L): C 175.097 175.097 174.716 0.381 RESID 48 (L): CA 53.350 53.350 53.430 -0.080 RESID 48 (L): CB 43.576 43.576 43.057 0.519 RESID 48 (L): H 7.524 7.524 7.156 0.368 RESID 49 (P): HA 4.412 4.412 5.138 -0.726 RESID 49 (P): C 176.351 176.351 177.103 -0.752 RESID 49 (P): CA 62.669 62.669 62.433 0.236 RESID 49 (P): CB 32.153 32.153 32.507 -0.354 RESID 50 (S): N 115.906 115.906 119.660 -3.754 RESID 50 (S): HA 4.200 4.200 4.227 -0.027 RESID 50 (S): C 176.030 176.030 176.123 -0.093 RESID 50 (S): CA 59.744 59.744 59.764 -0.020 RESID 50 (S): CB 63.201 63.201 62.874 0.327 RESID 50 (S): H 8.388 8.388 8.644 -0.256 RESID 51 (G): N 113.882 113.882 112.634 1.248 RESID 51 (G): C 174.139 174.139 173.782 0.357 RESID 51 (G): CA 45.354 45.354 45.157 0.197 RESID 51 (G): H 8.752 8.752 8.712 0.040 RESID 52 (E): N 119.796 119.796 120.382 -0.586 RESID 52 (E): HA 4.580 4.580 4.833 -0.253 RESID 52 (E): C 175.171 175.171 175.334 -0.163 RESID 52 (E): CA 55.387 55.387 54.570 0.817 RESID 52 (E): CB 31.070 31.070 32.242 -1.172 RESID 52 (E): H 7.778 7.778 7.788 -0.010 RESID 53 (S): N 114.056 114.056 114.340 -0.284 RESID 53 (S): HA 4.690 4.690 4.804 -0.114 RESID 53 (S): C 173.451 173.451 174.082 -0.631 RESID 53 (S): CA 57.553 57.553 57.247 0.306 RESID 53 (S): CB 65.558 65.558 65.829 -0.271 RESID 53 (S): H 8.476 8.476 8.252 0.224 RESID 54 (L): N 123.576 123.576 123.706 -0.130 RESID 54 (L): HA 4.688 4.688 4.696 -0.008 RESID 54 (L): C 174.999 174.999 174.748 0.251 RESID 54 (L): CA 52.525 52.525 53.365 -0.840 RESID 54 (L): CB 42.576 42.576 41.924 0.652 RESID 54 (L): H 8.640 8.640 8.596 0.044 RESID 55 (P): HA 4.516 4.516 4.484 0.032 RESID 55 (P): C 175.771 175.771 177.195 -1.424 RESID 55 (P): CA 62.600 62.600 62.611 -0.011 RESID 55 (P): CB 32.288 32.288 32.422 -0.134 RESID 56 (Q): N 117.006 117.006 119.763 -2.757 RESID 56 (Q): HA 4.459 4.459 4.267 0.192 RESID 56 (Q): C 176.325 176.325 175.685 0.640 RESID 56 (Q): CA 56.637 56.637 57.331 -0.694 RESID 56 (Q): CB 31.129 31.129 29.123 2.006 RESID 56 (Q): H 8.720 8.720 8.756 -0.036 RESID 57 (T): N 107.255 107.255 107.343 -0.088 RESID 57 (T): HA 4.735 4.735 4.608 0.127 RESID 57 (T): C 174.409 174.409 174.871 -0.462 RESID 57 (T): CA 59.681 59.681 59.484 0.197 RESID 57 (T): CB 72.075 72.075 71.712 0.363 RESID 57 (T): H 7.515 7.515 7.500 0.015 RESID 58 (A): N 125.331 125.331 125.064 0.267 RESID 58 (A): HA 3.951 3.951 3.953 -0.002 RESID 58 (A): C 179.346 179.346 178.915 0.431 RESID 58 (A): CA 54.853 54.853 55.331 -0.478 RESID 58 (A): CB 17.836 17.836 18.161 -0.325 RESID 58 (A): H 8.976 8.976 8.822 0.154 RESID 59 (D): N 116.879 116.879 116.341 0.538 RESID 59 (D): HA 4.315 4.315 4.335 -0.020 RESID 59 (D): C 177.921 177.921 178.685 -0.764 RESID 59 (D): CA 57.133 57.133 57.065 0.068 RESID 59 (D): CB 41.049 41.049 39.609 1.440 RESID 59 (D): H 8.484 8.484 8.686 -0.202 RESID 60 (E): N 118.157 118.157 119.674 -1.517 RESID 60 (E): HA 4.146 4.146 4.134 0.012 RESID 60 (E): C 179.567 179.567 179.073 0.494 RESID 60 (E): CA 58.737 58.737 58.237 0.499 RESID 60 (E): CB 30.733 30.733 29.214 1.519 RESID 60 (E): H 7.737 7.737 7.471 0.266 RESID 61 (I): N 120.988 120.988 121.196 -0.208 RESID 61 (I): HA 3.654 3.654 3.557 0.097 RESID 61 (I): C 175.907 175.907 177.678 -1.771 RESID 61 (I): CA 64.350 64.350 65.935 -1.585 RESID 61 (I): CB 37.263 37.263 37.577 -0.314 RESID 61 (I): H 7.948 7.948 8.364 -0.416 RESID 62 (Q): N 116.321 116.321 117.256 -0.935 RESID 62 (Q): HA 3.886 3.886 3.978 -0.092 RESID 62 (Q): C 177.135 177.135 178.241 -1.106 RESID 62 (Q): CA 58.441 58.441 58.047 0.394 RESID 62 (Q): CB 29.241 29.241 27.742 1.499 RESID 62 (Q): H 8.062 8.062 7.744 0.318 RESID 63 (N): N 113.530 113.530 118.111 -4.581 RESID 63 (N): HA 4.837 4.837 4.530 0.307 RESID 63 (N): C 176.423 176.423 177.263 -0.840 RESID 63 (N): CA 54.726 54.726 55.690 -0.964 RESID 63 (N): CB 40.231 40.231 38.886 1.345 RESID 63 (N): H 8.157 8.157 7.623 0.534 RESID 64 (T): N 112.828 112.828 115.503 -2.675 RESID 64 (T): HA 4.468 4.468 4.201 0.267 RESID 64 (T): C 174.900 174.900 174.964 -0.064 RESID 64 (T): CA 63.656 63.656 66.076 -2.420 RESID 64 (T): CB 70.069 70.069 69.620 0.449 RESID 64 (T): H 8.052 8.052 8.268 -0.216 RESID 65 (L): N 121.163 121.163 122.683 -1.520 RESID 65 (L): HA 4.452 4.452 4.721 -0.269 RESID 65 (L): C 177.970 177.970 176.314 1.656 RESID 65 (L): CA 55.758 55.758 53.894 1.864 RESID 65 (L): CB 41.971 41.971 40.441 1.530 RESID 65 (L): H 7.658 7.658 8.156 -0.498 RESID 68 (P): HA 4.271 4.271 4.407 -0.136 RESID 68 (P): C 179.697 179.697 178.879 0.818 RESID 68 (P): CA 65.786 65.786 65.807 -0.021 RESID 68 (P): CB 31.335 31.335 31.842 -0.507 RESID 69 (Q): N 117.154 117.154 117.042 0.112 RESID 69 (Q): HA 4.195 4.195 4.229 -0.034 RESID 69 (Q): C 179.121 179.121 177.971 1.150 RESID 69 (Q): CA 58.598 58.598 58.718 -0.120 RESID 69 (Q): CB 29.159 29.159 28.013 1.146 RESID 69 (Q): H 7.567 7.567 8.719 -1.152 RESID 70 (F): N 123.399 123.399 120.828 2.571 RESID 70 (F): HA 4.164 4.164 4.187 -0.023 RESID 70 (F): C 176.816 176.816 176.937 -0.121 RESID 70 (F): CA 61.873 61.873 60.784 1.089 RESID 70 (F): CB 38.765 38.765 38.778 -0.013 RESID 70 (F): H 8.952 8.952 8.111 0.841 RESID 71 (Q): N 117.543 117.543 117.455 0.088 RESID 71 (Q): HA 3.708 3.708 3.630 0.078 RESID 71 (Q): C 179.444 179.444 178.230 1.214 RESID 71 (Q): CA 59.289 59.289 58.964 0.325 RESID 71 (Q): CB 27.736 27.736 28.528 -0.792 RESID 71 (Q): H 8.548 8.548 8.664 -0.116 RESID 72 (Q): N 119.855 119.855 118.617 1.238 RESID 72 (Q): HA 4.146 4.146 4.011 0.135 RESID 72 (Q): C 178.830 178.830 178.440 0.390 RESID 72 (Q): CA 59.117 59.117 58.865 0.252 RESID 72 (Q): CB 28.608 28.608 28.621 -0.013 RESID 72 (Q): H 7.924 7.924 7.509 0.415 RESID 73 (A): N 124.052 124.052 123.040 1.012 RESID 73 (A): HA 4.152 4.152 4.176 -0.024 RESID 73 (A): C 179.616 179.616 179.712 -0.096 RESID 73 (A): CA 55.371 55.371 54.883 0.488 RESID 73 (A): CB 16.831 16.831 18.576 -1.745 RESID 73 (A): H 7.947 7.947 8.253 -0.306 RESID 74 (L): N 117.950 117.950 118.393 -0.443 RESID 74 (L): HA 3.833 3.833 4.062 -0.229 RESID 74 (L): C 179.739 179.739 178.636 1.103 RESID 74 (L): CA 57.329 57.329 56.232 1.097 RESID 74 (L): CB 41.286 41.286 41.130 0.156 RESID 74 (L): H 8.414 8.414 8.505 -0.091 RESID 75 (G): N 108.874 108.874 107.647 1.227 RESID 75 (G): C 176.939 176.939 175.721 1.218 RESID 75 (G): CA 47.108 47.108 47.250 -0.142 RESID 75 (G): H 8.131 8.131 7.665 0.466 RESID 76 (M): N 122.549 122.549 120.433 2.116 RESID 76 (M): HA 4.009 4.009 4.196 -0.187 RESID 76 (M): C 176.890 176.890 177.526 -0.636 RESID 76 (M): CA 59.240 59.240 58.630 0.610 RESID 76 (M): CB 33.773 33.773 32.269 1.504 RESID 76 (M): H 7.785 7.785 8.182 -0.397 RESID 77 (F): N 118.831 118.831 122.031 -3.200 RESID 77 (F): HA 3.748 3.748 4.035 -0.287 RESID 77 (F): C 175.883 175.883 177.181 -1.298 RESID 77 (F): CA 61.756 61.756 61.946 -0.190 RESID 77 (F): CB 39.119 39.119 39.097 0.022 RESID 77 (F): H 8.415 8.415 8.098 0.317 RESID 78 (S): N 114.446 114.446 115.259 -0.813 RESID 78 (S): HA 3.607 3.607 3.954 -0.347 RESID 78 (S): C 175.637 175.637 176.510 -0.873 RESID 78 (S): CA 61.685 61.685 62.157 -0.472 RESID 78 (S): CB 62.908 62.908 62.935 -0.027 RESID 78 (S): H 8.789 8.789 8.537 0.252 RESID 79 (A): N 123.856 123.856 123.057 0.799 RESID 79 (A): HA 3.880 3.880 3.822 0.058 RESID 79 (A): C 180.082 180.082 178.779 1.303 RESID 79 (A): CA 54.847 54.847 54.644 0.203 RESID 79 (A): CB 17.305 17.305 17.691 -0.386 RESID 79 (A): H 7.339 7.339 7.933 -0.594 RESID 80 (A): N 120.779 120.779 120.726 0.053 RESID 80 (A): HA 3.889 3.889 3.729 0.160 RESID 80 (A): C 180.696 180.696 179.357 1.339 RESID 80 (A): CA 54.375 54.375 54.553 -0.178 RESID 80 (A): CB 18.152 18.152 18.290 -0.138 RESID 80 (A): H 7.615 7.615 7.564 0.051 RESID 81 (L): N 122.379 122.379 120.163 2.216 RESID 81 (L): HA 3.652 3.652 3.718 -0.066 RESID 81 (L): C 180.942 180.942 179.197 1.745 RESID 81 (L): CA 57.263 57.263 57.428 -0.165 RESID 81 (L): CB 41.313 41.313 41.655 -0.342 RESID 81 (L): H 8.774 8.774 8.074 0.700 RESID 82 (A): N 122.212 122.212 120.999 1.213 RESID 82 (A): HA 4.329 4.329 4.089 0.240 RESID 82 (A): C 178.044 178.044 179.836 -1.792 RESID 82 (A): CA 54.089 54.089 54.488 -0.399 RESID 82 (A): CB 18.152 18.152 18.339 -0.187 RESID 82 (A): H 8.244 8.244 8.280 -0.036 RESID 83 (S): N 110.518 110.518 113.163 -2.645 RESID 83 (S): HA 4.447 4.447 4.255 0.192 RESID 83 (S): C 175.760 175.760 175.437 0.323 RESID 83 (S): CA 59.827 59.827 59.449 0.378 RESID 83 (S): CB 64.836 64.836 63.624 1.212 RESID 83 (S): H 7.375 7.375 7.774 -0.399 RESID 84 (G): N 109.085 109.085 109.033 0.052 RESID 84 (G): C 176.374 176.374 175.303 1.071 RESID 84 (G): CA 46.059 46.059 45.902 0.157 RESID 84 (G): H 7.820 7.820 7.962 -0.142 RESID 85 (Q): N 116.221 116.221 118.937 -2.716 RESID 85 (Q): HA 4.237 4.237 4.157 0.080 RESID 85 (Q): C 176.693 176.693 176.288 0.405 RESID 85 (Q): CA 57.123 57.123 57.682 -0.559 RESID 85 (Q): CB 29.627 29.627 29.124 0.503 RESID 85 (Q): H 7.879 7.879 7.705 0.174 RESID 86 (L): N 114.634 114.634 118.676 -4.042 RESID 86 (L): HA 4.436 4.436 4.419 0.017 RESID 86 (L): C 177.855 177.855 176.948 0.907 RESID 86 (L): CA 54.567 54.567 53.489 1.078 RESID 86 (L): CB 42.206 42.206 41.883 0.323 RESID 86 (L): H 8.193 8.193 7.389 0.804 RESID 87 (G): N 107.332 107.332 108.832 -1.500 RESID 87 (G): C 173.746 173.746 173.887 -0.141 RESID 87 (G): CA 49.321 49.321 47.527 1.794 RESID 87 (G): H 7.674 7.674 7.350 0.324 RESID 88 (P): HA 4.450 4.450 4.298 0.152 RESID 88 (P): C 177.801 177.801 178.440 -0.639 RESID 88 (P): CA 64.842 64.842 65.091 -0.249 RESID 88 (P): CB 32.188 32.188 31.150 1.038 RESID 89 (L): N 114.355 114.355 117.492 -3.137 RESID 89 (L): HA 4.392 4.392 4.150 0.242 RESID 89 (L): C 178.461 178.461 178.968 -0.507 RESID 89 (L): CA 55.564 55.564 57.208 -1.644 RESID 89 (L): CB 42.794 42.794 41.403 1.391 RESID 89 (L): H 7.515 7.515 7.998 -0.483 RESID 90 (M): N 114.141 114.141 118.148 -4.007 RESID 90 (M): HA 4.957 4.957 4.675 0.282 RESID 90 (M): C 177.381 177.381 178.048 -0.667 RESID 90 (M): CA 55.778 55.778 56.043 -0.265 RESID 90 (M): CB 31.794 31.794 31.086 0.708 RESID 90 (M): H 7.795 7.795 8.092 -0.297 RESID 91 (C): N 116.330 116.330 118.075 -1.745 RESID 91 (C): HA 4.422 4.422 4.209 0.213 RESID 91 (C): C 175.932 175.932 176.733 -0.801 RESID 91 (C): CA 60.075 60.075 62.191 -2.116 RESID 91 (C): CB 27.156 27.156 27.572 -0.416 RESID 91 (C): H 8.027 8.027 7.739 0.288 RESID 92 (Q): N 118.006 118.006 119.902 -1.896 RESID 92 (Q): HA 4.364 4.364 4.079 0.285 RESID 92 (Q): C 175.932 175.932 176.503 -0.571 RESID 92 (Q): CA 56.673 56.673 57.616 -0.943 RESID 92 (Q): CB 28.813 28.813 27.697 1.116 RESID 92 (Q): H 7.385 7.385 7.688 -0.303 RESID 93 (F): N 116.985 116.985 119.001 -2.016 RESID 93 (F): HA 4.837 4.837 4.739 0.098 RESID 93 (F): C 175.465 175.465 176.357 -0.892 RESID 93 (F): CA 58.373 58.373 57.587 0.786 RESID 93 (F): CB 40.326 40.326 39.385 0.941 RESID 93 (F): H 7.549 7.549 7.472 0.077 RESID 94 (G): N 110.198 110.198 108.469 1.729 RESID 94 (G): C 174.728 174.728 174.474 0.254 RESID 94 (G): CA 46.713 46.713 45.431 1.282 RESID 94 (G): H 8.394 8.394 7.670 0.724 RESID 95 (L): N 118.734 118.734 122.181 -3.447 RESID 95 (L): HA 4.481 4.481 4.691 -0.210 RESID 95 (L): C 173.992 173.992 175.452 -1.460 RESID 95 (L): CA 53.115 53.115 52.716 0.399 RESID 95 (L): CB 40.183 40.183 41.610 -1.427 RESID 95 (L): H 8.007 8.007 7.572 0.435 RESID 96 (P): HA 4.501 4.501 4.294 0.207 RESID 96 (P): C 177.779 177.779 177.595 0.184 RESID 96 (P): CA 62.721 62.721 63.352 -0.631 RESID 96 (P): CB 32.309 32.309 32.238 0.071 RESID 97 (A): N 128.262 128.262 127.101 1.161 RESID 97 (A): HA 4.014 4.014 4.025 -0.011 RESID 97 (A): C 180.402 180.402 179.191 1.211 RESID 97 (A): CA 55.863 55.863 54.799 1.064 RESID 97 (A): CB 18.112 18.112 18.685 -0.573 RESID 97 (A): H 9.103 9.103 8.820 0.283 RESID 98 (E): N 116.009 116.009 117.044 -1.035 RESID 98 (E): HA 4.074 4.074 4.151 -0.077 RESID 98 (E): C 179.861 179.861 178.178 1.683 RESID 98 (E): CA 59.867 59.867 59.155 0.712 RESID 98 (E): CB 29.281 29.281 28.441 0.840 RESID 98 (E): H 9.711 9.711 8.819 0.892 RESID 99 (A): N 121.813 121.813 123.775 -1.962 RESID 99 (A): HA 4.001 4.001 4.223 -0.222 RESID 99 (A): C 178.535 178.535 179.330 -0.795 RESID 99 (A): CA 54.696 54.696 54.458 0.238 RESID 99 (A): CB 18.322 18.322 18.046 0.276 RESID 99 (A): H 7.652 7.652 7.616 0.036 RESID 100 (V): N 120.280 120.280 119.257 1.023 RESID 100 (V): HA 3.396 3.396 3.747 -0.351 RESID 100 (V): C 178.363 178.363 177.340 1.023 RESID 100 (V): CA 67.552 67.552 66.104 1.448 RESID 100 (V): CB 31.645 31.645 31.813 -0.168 RESID 100 (V): H 7.575 7.575 8.722 -1.147 RESID 101 (E): N 119.439 119.439 120.255 -0.816 RESID 101 (E): HA 4.195 4.195 3.991 0.204 RESID 101 (E): C 178.953 178.953 178.492 0.461 RESID 101 (E): CA 59.366 59.366 59.917 -0.551 RESID 101 (E): CB 29.160 29.160 29.547 -0.388 RESID 101 (E): H 8.321 8.321 8.009 0.312 RESID 102 (A): N 120.423 120.423 121.819 -1.396 RESID 102 (A): HA 4.245 4.245 4.123 0.122 RESID 102 (A): C 180.156 180.156 179.615 0.541 RESID 102 (A): CA 55.210 55.210 55.068 0.142 RESID 102 (A): CB 18.152 18.152 18.198 -0.046 RESID 102 (A): H 7.558 7.558 8.109 -0.551 RESID 103 (A): N 119.493 119.493 120.733 -1.240 RESID 103 (A): HA 3.903 3.903 3.761 0.142 RESID 103 (A): C 180.328 180.328 179.227 1.101 RESID 103 (A): CA 54.802 54.802 55.047 -0.245 RESID 103 (A): CB 18.123 18.123 18.265 -0.141 RESID 103 (A): H 8.425 8.425 8.519 -0.094 RESID 104 (N): N 119.350 119.350 116.101 3.249 RESID 104 (N): HA 4.583 4.583 4.455 0.128 RESID 104 (N): C 176.792 176.792 177.373 -0.581 RESID 104 (N): CA 56.005 56.005 55.848 0.157 RESID 104 (N): CB 38.334 38.334 38.770 -0.437 RESID 104 (N): H 8.401 8.401 7.969 0.432 RESID 105 (K): N 117.002 117.002 117.304 -0.302 RESID 105 (K): HA 4.360 4.360 4.147 0.213 RESID 105 (K): C 176.718 176.718 177.714 -0.996 RESID 105 (K): CA 56.252 56.252 56.676 -0.424 RESID 105 (K): CB 33.310 33.310 32.633 0.677 RESID 105 (K): H 7.657 7.657 8.331 -0.674 RESID 106 (G): N 108.960 108.960 107.706 1.254 RESID 106 (G): C 173.034 173.034 173.566 -0.532 RESID 106 (G): CA 46.114 46.114 45.047 1.067 RESID 106 (G): H 7.737 7.737 7.858 -0.121 RESID 107 (D): N 118.849 118.849 120.890 -2.041 RESID 107 (D): HA 4.749 4.749 4.988 -0.239 RESID 107 (D): C 175.318 175.318 176.490 -1.172 RESID 107 (D): CA 52.259 52.259 52.467 -0.208 RESID 107 (D): CB 42.032 42.032 41.411 0.621 RESID 107 (D): H 7.790 7.790 8.346 -0.556 RESID 108 (V): N 125.282 125.282 122.706 2.576 RESID 108 (V): HA 3.483 3.483 4.079 -0.596 RESID 108 (V): C 177.209 177.209 177.136 0.073 RESID 108 (V): CA 66.569 66.569 65.402 1.167 RESID 108 (V): CB 32.054 32.054 31.725 0.329 RESID 108 (V): H 8.404 8.404 8.485 -0.081 RESID 109 (E): N 120.548 120.548 121.945 -1.397 RESID 109 (E): HA 4.000 4.000 4.182 -0.182 RESID 109 (E): C 179.149 179.149 178.544 0.605 RESID 109 (E): CA 60.077 60.077 59.121 0.956 RESID 109 (E): CB 29.180 29.180 28.971 0.209 RESID 109 (E): H 8.308 8.308 8.225 0.083 RESID 110 (A): N 121.703 121.703 122.314 -0.611 RESID 110 (A): HA 4.088 4.088 4.112 -0.024 RESID 110 (A): C 180.402 180.402 179.536 0.866 RESID 110 (A): CA 54.343 54.343 54.932 -0.589 RESID 110 (A): CB 18.192 18.192 18.191 0.001 RESID 110 (A): H 8.186 8.186 9.118 -0.932 RESID 111 (F): N 122.282 122.282 120.096 2.186 RESID 111 (F): HA 3.808 3.808 4.060 -0.252 RESID 111 (F): C 175.613 175.613 176.786 -1.173 RESID 111 (F): CA 62.696 62.696 61.117 1.579 RESID 111 (F): CB 39.629 39.629 39.088 0.541 RESID 111 (F): H 8.368 8.368 7.894 0.474 RESID 112 (A): N 120.772 120.772 122.010 -1.238 RESID 112 (A): HA 3.758 3.758 3.788 -0.030 RESID 112 (A): C 179.297 179.297 179.400 -0.103 RESID 112 (A): CA 55.634 55.634 55.535 0.099 RESID 112 (A): CB 18.156 18.156 18.167 -0.011 RESID 112 (A): H 8.527 8.527 8.418 0.109 RESID 113 (K): N 116.702 116.702 118.581 -1.879 RESID 113 (K): HA 3.955 3.955 3.961 -0.006 RESID 113 (K): C 178.830 178.830 178.854 -0.024 RESID 113 (K): CA 59.289 59.289 59.333 -0.044 RESID 113 (K): CB 32.260 32.260 32.545 -0.285 RESID 113 (K): H 8.104 8.104 8.336 -0.232 RESID 114 (A): N 120.004 120.004 121.729 -1.725 RESID 114 (A): HA 4.100 4.100 4.003 0.097 RESID 114 (A): C 179.714 179.714 179.659 0.055 RESID 114 (A): CA 54.038 54.038 54.989 -0.951 RESID 114 (A): CB 18.533 18.533 18.380 0.153 RESID 114 (A): H 7.846 7.846 8.049 -0.203 RESID 115 (M): N 114.796 114.796 117.947 -3.151 RESID 115 (M): HA 4.413 4.413 3.919 0.494 RESID 115 (M): C 178.093 178.093 178.626 -0.533 RESID 115 (M): CA 54.660 54.660 57.835 -3.175 RESID 115 (M): CB 29.704 29.704 31.606 -1.902 RESID 115 (M): H 7.505 7.505 8.234 -0.729 RESID 116 (Q): N 120.694 120.694 116.707 3.987 RESID 116 (Q): HA 4.112 4.112 4.082 0.030 RESID 116 (Q): C 176.939 176.939 178.322 -1.383 RESID 116 (Q): CA 57.802 57.802 58.089 -0.287 RESID 116 (Q): CB 29.204 29.204 27.610 1.594 RESID 116 (Q): H 7.888 7.888 7.815 0.073 RESID 117 (N): N 117.693 117.693 117.707 -0.014 RESID 117 (N): HA 4.647 4.647 4.551 0.096 RESID 117 (N): C 175.367 175.367 176.623 -1.256 RESID 117 (N): CA 53.878 53.878 55.694 -1.816 RESID 117 (N): CB 38.624 38.624 38.692 -0.068 RESID 117 (N): H 8.235 8.235 7.800 0.435 RESID 118 (N): N 118.439 118.439 118.292 0.147 RESID 118 (N): HA 4.716 4.716 4.606 0.110 RESID 118 (N): C 174.385 174.385 175.793 -1.408 RESID 118 (N): CA 53.760 53.760 55.168 -1.408 RESID 118 (N): CB 39.669 39.669 39.288 0.381 RESID 118 (N): H 7.934 7.934 7.875 0.059 RESID 119 (A): N 123.366 123.366 124.029 -0.663 RESID 119 (A): HA 4.324 4.324 4.380 -0.056 RESID 119 (A): C 177.234 177.234 176.325 0.909 RESID 119 (A): CA 52.573 52.573 50.857 1.716 RESID 119 (A): CB 19.199 19.199 17.468 1.731 RESID 119 (A): H 7.889 7.889 8.081 -0.192 RESID 120 (K): N 121.786 121.786 123.223 -1.437 RESID 120 (K): HA 4.600 4.600 4.283 0.317 RESID 120 (K): C 174.483 174.483 175.564 -1.081 RESID 120 (K): CA 54.155 54.155 54.173 -0.018 RESID 120 (K): CB 32.545 32.545 32.540 0.005 RESID 120 (K): H 8.212 8.212 7.776 0.436 RESID 121 (P): HA 4.423 4.423 4.483 -0.060 RESID 121 (P): C 176.976 176.976 175.703 1.273 RESID 121 (P): CA 63.133 63.133 63.476 -0.343 RESID 121 (P): CB 32.061 32.061 29.875 2.186 RESID 122 (E): N 121.477 121.477 120.864 0.613 RESID 122 (E): HA 4.250 4.250 4.215 0.035 RESID 122 (E): C 176.423 176.423 176.135 0.288 RESID 122 (E): CA 56.702 56.702 56.113 0.589 RESID 122 (E): CB 30.255 30.255 29.712 0.542 RESID 122 (E): H 8.624 8.624 8.627 -0.003 RESID 123 (Q): N 122.463 122.463 121.229 1.234 RESID 123 (Q): HA 4.360 4.360 3.915 0.445 RESID 123 (Q): C 175.637 175.637 174.514 1.123 RESID 123 (Q): CA 55.728 55.728 57.000 -1.272 RESID 123 (Q): CB 29.638 29.638 27.697 1.941 RESID 123 (Q): H 8.476 8.476 7.955 0.521 RESID 124 (K): N 123.793 123.793 124.940 -1.147 RESID 124 (K): HA 4.355 4.355 4.395 -0.040 RESID 124 (K): C 176.497 176.497 174.778 1.719 RESID 124 (K): CA 56.221 56.221 55.413 0.808 RESID 124 (K): CB 33.133 33.133 34.116 -0.983 RESID 124 (K): H 8.484 8.484 8.032 0.452 RESID 125 (E): N 122.779 122.779 123.274 -0.495 RESID 125 (E): HA 4.270 4.270 4.552 -0.282 RESID 125 (E): C 176.963 176.963 176.126 0.837 RESID 125 (E): CA 56.769 56.769 56.061 0.708 RESID 125 (E): CB 30.225 30.225 30.283 -0.058 RESID 125 (E): H 8.588 8.588 8.655 -0.066 RESID 126 (G): N 110.231 110.231 114.223 -3.992 RESID 126 (G): C 173.844 173.844 173.410 0.434 RESID 126 (G): CA 45.272 45.272 44.532 0.740 RESID 126 (G): H 8.502 8.502 8.609 -0.107 RESID 127 (D): N 120.753 120.753 122.547 -1.794 RESID 127 (D): HA 4.692 4.692 4.745 -0.053 RESID 127 (D): C 176.718 176.718 176.004 0.714 RESID 127 (D): CA 54.349 54.349 53.785 0.564 RESID 127 (D): CB 41.333 41.333 41.788 -0.455 RESID 127 (D): H 8.285 8.285 8.496 -0.211 RESID 128 (T): N 114.639 114.639 116.649 -2.010 RESID 128 (T): HA 4.312 4.312 4.399 -0.087 RESID 128 (T): C 174.704 174.704 174.383 0.321 RESID 128 (T): CA 62.087 62.087 61.524 0.563 RESID 128 (T): CB 69.695 69.695 69.791 -0.096 RESID 128 (T): H 8.192 8.192 8.341 -0.149 RESID 129 (K): N 123.646 123.646 127.283 -3.637 RESID 129 (K): HA 4.358 4.358 4.280 0.077 RESID 129 (K): C 176.251 176.251 175.749 0.502 RESID 129 (K): CA 56.548 56.548 56.645 -0.097 RESID 129 (K): CB 32.900 32.900 32.746 0.154 RESID 129 (K): H 8.363 8.363 8.471 -0.108 RESID 130 (D): N 121.474 121.474 125.486 -4.012 RESID 130 (D): HA 4.572 4.572 4.766 -0.194 RESID 130 (D): C 175.910 175.910 176.613 -0.703 RESID 130 (D): CA 54.343 54.343 53.752 0.591 RESID 130 (D): CB 41.276 41.276 42.765 -1.489 RESID 130 (D): H 8.368 8.368 8.446 -0.078 RESID 131 (K): N 121.960 121.960 126.484 -4.524 RESID 131 (K): HA 4.309 4.309 4.186 0.123 RESID 131 (K): C 176.423 176.423 177.441 -1.018 RESID 131 (K): CA 56.267 56.267 57.154 -0.887 RESID 131 (K): CB 33.002 33.002 32.506 0.496 RESID 131 (K): H 8.180 8.180 8.670 -0.490 RESID 132 (K): N 123.479 123.479 118.328 5.151 RESID 132 (K): HA 4.347 4.347 3.871 0.476 RESID 132 (K): C 176.399 176.399 176.362 0.037 RESID 132 (K): CA 56.221 56.221 58.865 -2.644 RESID 132 (K): CB 32.979 32.979 31.157 1.822 RESID 132 (K): H 8.473 8.473 8.199 0.274 RESID 133 (D): N 121.882 121.882 120.441 1.441 RESID 133 (D): HA 4.597 4.597 4.564 0.033 RESID 133 (D): C 176.234 176.234 176.334 -0.100 RESID 133 (D): CA 54.766 54.766 55.109 -0.343 RESID 133 (D): CB 41.095 41.095 40.872 0.223 RESID 133 (D): H 8.434 8.434 8.335 0.099 RESID 134 (E): N 120.653 120.653 120.582 0.071 RESID 134 (E): HA 4.304 4.304 4.495 -0.191 RESID 134 (E): C 176.448 176.448 175.615 0.833 RESID 134 (E): CA 56.717 56.717 55.582 1.135 RESID 134 (E): CB 30.281 30.281 30.744 -0.463 RESID 134 (E): H 8.371 8.371 8.414 -0.043 RESID 135 (E): N 121.474 121.474 123.145 -1.671 RESID 135 (E): HA 4.309 4.309 4.499 -0.190 RESID 135 (E): C 176.521 176.521 175.665 0.856 RESID 135 (E): CA 56.648 56.648 55.888 0.760 RESID 135 (E): CB 30.298 30.298 30.280 0.018 RESID 135 (E): H 8.381 8.381 8.602 -0.221 RESID 136 (E): N 122.057 122.057 124.257 -2.200 RESID 136 (E): HA 4.269 4.269 4.424 -0.155 RESID 136 (E): C 176.079 176.079 175.196 0.883 RESID 136 (E): CA 56.562 56.562 55.506 1.056 RESID 136 (E): CB 30.563 30.563 31.431 -0.868 RESID 136 (E): H 8.386 8.386 8.551 -0.165 RESID 137 (D): N 121.857 121.857 126.016 -4.159 RESID 137 (D): HA 4.609 4.609 4.700 -0.091 RESID 137 (D): C 176.251 176.251 177.343 -1.092 RESID 137 (D): CA 54.317 54.317 53.588 0.729 RESID 137 (D): CB 41.101 41.101 42.617 -1.516 RESID 137 (D): H 8.446 8.446 8.598 -0.152 RESID 138 (M): N 121.949 121.949 124.639 -2.690 RESID 138 (M): HA 4.529 4.529 4.303 0.226 RESID 138 (M): C 176.262 176.262 176.549 -0.287 RESID 138 (M): CA 55.436 55.436 57.046 -1.610 RESID 138 (M): CB 32.717 32.717 32.890 -0.173 RESID 138 (M): H 8.369 8.369 8.808 -0.439 RESID 139 (S): N 117.507 117.507 113.776 3.731 RESID 139 (S): HA 4.410 4.410 4.448 -0.038 RESID 139 (S): C 174.483 174.483 174.836 -0.353 RESID 139 (S): CA 58.694 58.694 58.448 0.246 RESID 139 (S): CB 63.743 63.743 63.759 -0.016 RESID 139 (S): H 8.448 8.448 8.874 -0.426 RESID 140 (L): N 124.863 124.863 122.557 2.306 RESID 140 (L): HA 4.417 4.417 4.344 0.073 RESID 140 (L): C 176.300 176.300 176.614 -0.314 RESID 140 (L): CA 55.087 55.087 56.452 -1.365 RESID 140 (L): CB 42.337 42.337 43.146 -0.809 RESID 140 (L): H 8.322 8.322 7.704 0.618 N HA C CA CB H RESID 3 (A): 1.447 -0.259 0.979 0.690 -0.894 0.150 RESID 4 (I): -3.851 0.070 0.615 -1.470 2.171 -0.495 RESID 5 (L): -0.876 0.025 0.280 -0.285 -0.456 -0.048 RESID 6 (A): 3.158 0.333 1.112 -1.762 1.474 0.007 RESID 7 (T): -0.268 -0.260 0.728 -0.075 -1.167 0.201 RESID 8 (M): -1.774 0.150 -0.187 -0.636 -0.098 -0.200 RESID 9 (N): 4.095 0.191 0.401 -0.238 0.319 0.637 RESID 10 (V): 2.315 -0.050 -0.745 -0.125 0.825 -0.189 RESID 11 (P): ----- -0.033 -0.830 -0.111 -0.101 ----- RESID 12 (A): 5.584 0.274 0.714 -0.485 2.098 0.156 RESID 13 (G): 1.402 ----- -0.814 1.600 ----- 0.192 RESID 14 (P): ----- -0.182 0.847 1.577 0.555 ----- RESID 15 (A): 2.789 0.253 2.499 -0.540 0.820 1.071 RESID 16 (G): 3.427 ----- 2.423 0.177 ----- 0.259 RESID 17 (G): 1.792 ----- 0.455 0.301 ----- 0.014 RESID 18 (Q): -2.068 -0.107 -1.096 0.376 -0.229 0.074 RESID 19 (Q): 2.841 0.395 0.993 -1.936 1.204 -0.340 RESID 20 (V): -0.074 -0.168 -0.370 0.643 1.488 0.462 RESID 21 (D): -2.149 0.031 0.185 -0.144 -0.357 -0.158 RESID 22 (L): 0.701 -0.048 0.246 -0.052 1.149 0.889 RESID 23 (A): 0.552 -0.541 -1.243 -0.272 -0.447 0.283 RESID 24 (S): -2.736 -0.007 -1.560 -0.672 -0.065 -0.213 RESID 25 (V): -3.874 0.243 -0.292 -0.602 0.956 -0.064 RESID 26 (L): -0.091 -0.198 -1.479 -0.619 -3.167 0.215 RESID 27 (T): -5.418 -0.237 -0.082 0.468 -0.294 -1.769 RESID 28 (P): ----- 0.158 -0.078 0.451 0.616 ----- RESID 29 (E): -1.732 -0.171 0.330 1.094 1.282 -0.365 RESID 30 (I): -2.176 -0.010 -0.185 -0.705 0.554 -0.067 RESID 31 (M): -3.888 0.209 1.131 -0.125 -0.522 0.240 RESID 32 (A): -0.290 -0.038 -1.267 0.904 -0.157 0.560 RESID 33 (P): ----- 0.007 1.062 0.321 -0.030 ----- RESID 34 (I): -1.574 -0.069 -0.969 -0.027 0.737 -0.517 RESID 35 (L): -5.378 -0.332 -0.997 -0.457 0.645 -0.015 RESID 36 (A): -2.449 -0.238 -0.418 -0.047 -0.332 -0.127 RESID 37 (N): 1.607 -0.171 -0.371 2.617 1.029 -0.358 RESID 38 (A): 0.530 0.012 0.968 0.519 0.232 0.187 RESID 39 (D): 0.445 -0.126 0.819 0.693 -0.526 -0.290 RESID 40 (V): 6.242 -0.425 0.851 1.316 0.287 1.019 RESID 41 (Q): -3.322 -0.315 -0.044 1.728 -1.483 0.909 RESID 42 (E): -2.285 -0.019 0.160 0.648 0.261 -0.494 RESID 43 (R): -1.523 0.054 -0.593 -1.249 -0.180 -0.077 RESID 44 (L): -1.798 0.066 -1.497 -0.027 -0.176 0.027 RESID 45 (L): -2.399 0.036 -0.797 -0.738 1.076 -0.585 RESID 46 (P): ----- 0.114 0.238 0.501 -0.232 ----- RESID 47 (Y): 1.931 -0.221 0.002 0.352 -0.365 0.356 RESID 48 (L): 0.101 0.167 0.381 -0.080 0.519 0.368 RESID 49 (P): ----- -0.726 -0.752 0.236 -0.354 ----- RESID 50 (S): -3.754 -0.027 -0.093 -0.020 0.327 -0.256 RESID 51 (G): 1.248 ----- 0.357 0.197 ----- 0.040 RESID 52 (E): -0.586 -0.253 -0.163 0.817 -1.172 -0.010 RESID 53 (S): -0.284 -0.114 -0.631 0.306 -0.271 0.224 RESID 54 (L): -0.130 -0.008 0.251 -0.840 0.652 0.044 RESID 55 (P): ----- 0.032 -1.424 -0.011 -0.134 ----- RESID 56 (Q): -2.757 0.192 0.640 -0.694 2.006 -0.036 RESID 57 (T): -0.088 0.127 -0.462 0.197 0.363 0.015 RESID 58 (A): 0.267 -0.002 0.431 -0.478 -0.325 0.154 RESID 59 (D): 0.538 -0.020 -0.764 0.068 1.440 -0.202 RESID 60 (E): -1.517 0.012 0.494 0.499 1.519 0.266 RESID 61 (I): -0.208 0.097 -1.771 -1.585 -0.314 -0.416 RESID 62 (Q): -0.935 -0.092 -1.106 0.394 1.499 0.318 RESID 63 (N): -4.581 0.307 -0.840 -0.964 1.345 0.534 RESID 64 (T): -2.675 0.267 -0.064 -2.420 0.449 -0.216 RESID 65 (L): -1.520 -0.269 1.656 1.864 1.530 -0.498 RESID 68 (P): ----- -0.136 0.818 -0.021 -0.507 ----- RESID 69 (Q): 0.112 -0.034 1.150 -0.120 1.146 -1.152 RESID 70 (F): 2.571 -0.023 -0.121 1.089 -0.013 0.841 RESID 71 (Q): 0.088 0.078 1.214 0.325 -0.792 -0.116 RESID 72 (Q): 1.238 0.135 0.390 0.252 -0.013 0.415 RESID 73 (A): 1.012 -0.024 -0.096 0.488 -1.745 -0.306 RESID 74 (L): -0.443 -0.229 1.103 1.097 0.156 -0.091 RESID 75 (G): 1.227 ----- 1.218 -0.142 ----- 0.466 RESID 76 (M): 2.116 -0.187 -0.636 0.610 1.504 -0.397 RESID 77 (F): -3.200 -0.287 -1.298 -0.190 0.022 0.317 RESID 78 (S): -0.813 -0.347 -0.873 -0.472 -0.027 0.252 RESID 79 (A): 0.799 0.058 1.303 0.203 -0.386 -0.594 RESID 80 (A): 0.053 0.160 1.339 -0.178 -0.138 0.051 RESID 81 (L): 2.216 -0.066 1.745 -0.165 -0.342 0.700 RESID 82 (A): 1.213 0.240 -1.792 -0.399 -0.187 -0.036 RESID 83 (S): -2.645 0.192 0.323 0.378 1.212 -0.399 RESID 84 (G): 0.052 ----- 1.071 0.157 ----- -0.142 RESID 85 (Q): -2.716 0.080 0.405 -0.559 0.503 0.174 RESID 86 (L): -4.042 0.017 0.907 1.078 0.323 0.804 RESID 87 (G): -1.500 ----- -0.141 1.794 ----- 0.324 RESID 88 (P): ----- 0.152 -0.639 -0.249 1.038 ----- RESID 89 (L): -3.137 0.242 -0.507 -1.644 1.391 -0.483 RESID 90 (M): -4.007 0.282 -0.667 -0.265 0.708 -0.297 RESID 91 (C): -1.745 0.213 -0.801 -2.116 -0.416 0.288 RESID 92 (Q): -1.896 0.285 -0.571 -0.943 1.116 -0.303 RESID 93 (F): -2.016 0.098 -0.892 0.786 0.941 0.077 RESID 94 (G): 1.729 ----- 0.254 1.282 ----- 0.724 RESID 95 (L): -3.447 -0.210 -1.460 0.399 -1.427 0.435 RESID 96 (P): ----- 0.207 0.184 -0.631 0.071 ----- RESID 97 (A): 1.161 -0.011 1.211 1.064 -0.573 0.283 RESID 98 (E): -1.035 -0.077 1.683 0.712 0.840 0.892 RESID 99 (A): -1.962 -0.222 -0.795 0.238 0.276 0.036 RESID 100 (V): 1.023 -0.351 1.023 1.448 -0.168 -1.147 RESID 101 (E): -0.816 0.204 0.461 -0.551 -0.388 0.312 RESID 102 (A): -1.396 0.122 0.541 0.142 -0.046 -0.551 RESID 103 (A): -1.240 0.142 1.101 -0.245 -0.141 -0.094 RESID 104 (N): 3.249 0.128 -0.581 0.157 -0.437 0.432 RESID 105 (K): -0.302 0.213 -0.996 -0.424 0.677 -0.674 RESID 106 (G): 1.254 ----- -0.532 1.067 ----- -0.121 RESID 107 (D): -2.041 -0.239 -1.172 -0.208 0.621 -0.556 RESID 108 (V): 2.576 -0.596 0.073 1.167 0.329 -0.081 RESID 109 (E): -1.397 -0.182 0.605 0.956 0.209 0.083 RESID 110 (A): -0.611 -0.024 0.866 -0.589 0.001 -0.932 RESID 111 (F): 2.186 -0.252 -1.173 1.579 0.541 0.474 RESID 112 (A): -1.238 -0.030 -0.103 0.099 -0.011 0.109 RESID 113 (K): -1.879 -0.006 -0.024 -0.044 -0.285 -0.232 RESID 114 (A): -1.725 0.097 0.055 -0.951 0.153 -0.203 RESID 115 (M): -3.151 0.494 -0.533 -3.175 -1.902 -0.729 RESID 116 (Q): 3.987 0.030 -1.383 -0.287 1.594 0.073 RESID 117 (N): -0.014 0.096 -1.256 -1.816 -0.068 0.435 RESID 118 (N): 0.147 0.110 -1.408 -1.408 0.381 0.059 RESID 119 (A): -0.663 -0.056 0.909 1.716 1.731 -0.192 RESID 120 (K): -1.437 0.317 -1.081 -0.018 0.005 0.436 RESID 121 (P): ----- -0.060 1.273 -0.343 2.186 ----- RESID 122 (E): 0.613 0.035 0.288 0.589 0.542 -0.003 RESID 123 (Q): 1.234 0.445 1.123 -1.272 1.941 0.521 RESID 124 (K): -1.147 -0.040 1.719 0.808 -0.983 0.452 RESID 125 (E): -0.495 -0.282 0.837 0.708 -0.058 -0.066 RESID 126 (G): -3.992 ----- 0.434 0.740 ----- -0.107 RESID 127 (D): -1.794 -0.053 0.714 0.564 -0.455 -0.211 RESID 128 (T): -2.010 -0.087 0.321 0.563 -0.096 -0.149 RESID 129 (K): -3.637 0.077 0.502 -0.097 0.154 -0.108 RESID 130 (D): -4.012 -0.194 -0.703 0.591 -1.489 -0.078 RESID 131 (K): -4.524 0.123 -1.018 -0.887 0.496 -0.490 RESID 132 (K): 5.151 0.476 0.037 -2.644 1.822 0.274 RESID 133 (D): 1.441 0.033 -0.100 -0.343 0.223 0.099 RESID 134 (E): 0.071 -0.191 0.833 1.135 -0.463 -0.043 RESID 135 (E): -1.671 -0.190 0.856 0.760 0.018 -0.221 RESID 136 (E): -2.200 -0.155 0.883 1.056 -0.868 -0.165 RESID 137 (D): -4.159 -0.091 -1.092 0.729 -1.516 -0.152 RESID 138 (M): -2.690 0.226 -0.287 -1.610 -0.173 -0.439 RESID 139 (S): 3.731 -0.038 -0.353 0.246 -0.016 -0.426 RESID 140 (L): 2.306 0.073 -0.314 -1.365 -0.809 0.618 DATA CS_STAT_INFO N RMS: 2.403 ppm Count: 125 Average Difference: 0.546 +/- 2.350 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 147 Average Difference: -0.018 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.913 ppm Count: 137 Average Difference: -0.044 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 137 Average Difference: -0.022 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 0.922 ppm Count: 127 Average Difference: -0.200 +/- 0.904 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 125 Average Difference: -0.007 +/- 0.447 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.943 -0.182 RESID 2 (N): C 174.709 174.709 173.788 0.921 RESID 2 (N): CA 53.175 53.175 53.418 -0.243 RESID 2 (N): CB 38.867 38.867 41.182 -2.315 RESID 3 (A): N 124.754 124.754 124.587 0.167 RESID 3 (A): HA 4.324 4.324 4.688 -0.364 RESID 3 (A): C 177.470 177.470 176.393 1.077 RESID 3 (A): CA 52.663 52.663 51.538 1.125 RESID 3 (A): CB 19.151 19.151 19.574 -0.423 RESID 3 (A): H 8.386 8.386 8.570 -0.184 RESID 4 (I): N 120.292 120.292 124.167 -3.875 RESID 4 (I): HA 4.113 4.113 4.072 0.041 RESID 4 (I): C 176.178 176.178 175.163 1.015 RESID 4 (I): CA 61.180 61.180 61.367 -0.187 RESID 4 (I): CB 38.334 38.334 36.397 1.938 RESID 4 (I): H 8.148 8.148 8.440 -0.292 RESID 5 (L): N 126.295 126.295 129.359 -3.064 RESID 5 (L): HA 4.383 4.383 4.537 -0.154 RESID 5 (L): C 176.963 176.963 175.584 1.379 RESID 5 (L): CA 55.147 55.147 54.248 0.899 RESID 5 (L): CB 42.287 42.287 40.694 1.593 RESID 5 (L): H 8.244 8.244 7.890 0.354 RESID 6 (A): N 124.823 124.823 124.698 0.125 RESID 6 (A): HA 4.375 4.375 4.580 -0.205 RESID 6 (A): C 177.810 177.810 177.442 0.368 RESID 6 (A): CA 52.604 52.604 52.415 0.189 RESID 6 (A): CB 19.279 19.279 19.697 -0.418 RESID 6 (A): H 8.292 8.292 7.795 0.497 RESID 7 (T): N 112.380 112.380 113.507 -1.127 RESID 7 (T): HA 4.326 4.326 4.128 0.198 RESID 7 (T): C 174.508 174.508 174.160 0.348 RESID 7 (T): CA 61.742 61.742 63.683 -1.941 RESID 7 (T): CB 69.804 69.804 69.215 0.589 RESID 7 (T): H 8.009 8.009 8.221 -0.212 RESID 8 (M): N 122.058 122.058 120.072 1.986 RESID 8 (M): HA 4.529 4.529 4.629 -0.100 RESID 8 (M): C 175.564 175.564 174.612 0.952 RESID 8 (M): CA 55.501 55.501 54.438 1.063 RESID 8 (M): CB 33.045 33.045 35.446 -2.401 RESID 8 (M): H 8.274 8.274 7.478 0.796 RESID 9 (N): N 120.173 120.173 123.596 -3.423 RESID 9 (N): HA 4.723 4.723 4.858 -0.135 RESID 9 (N): C 174.505 174.505 174.626 -0.121 RESID 9 (N): CA 53.376 53.376 52.883 0.493 RESID 9 (N): CB 38.973 38.973 37.215 1.758 RESID 9 (N): H 8.463 8.463 8.713 -0.250 RESID 10 (V): N 121.649 121.649 120.373 1.276 RESID 10 (V): HA 4.427 4.427 4.613 -0.186 RESID 10 (V): C 174.237 174.237 174.808 -0.571 RESID 10 (V): CA 59.809 59.809 59.234 0.575 RESID 10 (V): CB 32.642 32.642 32.299 0.343 RESID 10 (V): H 8.124 8.124 7.670 0.454 RESID 11 (P): HA 4.411 4.411 4.618 -0.207 RESID 11 (P): C 176.429 176.429 175.554 0.875 RESID 11 (P): CA 63.129 63.129 62.400 0.729 RESID 11 (P): CB 32.099 32.099 32.552 -0.453 RESID 12 (A): N 124.526 124.526 120.474 4.052 RESID 12 (A): HA 4.364 4.364 4.489 -0.125 RESID 12 (A): C 177.884 177.884 176.078 1.806 RESID 12 (A): CA 52.258 52.258 52.130 0.128 RESID 12 (A): CB 19.434 19.434 21.592 -2.158 RESID 12 (A): H 8.416 8.416 8.266 0.150 RESID 13 (G): N 108.168 108.168 109.341 -1.173 RESID 13 (G): C 171.855 171.855 172.840 -0.985 RESID 13 (G): CA 44.542 44.542 44.286 0.256 RESID 13 (G): H 8.207 8.207 8.319 -0.112 RESID 14 (P): HA 4.424 4.424 4.552 -0.128 RESID 14 (P): C 177.176 177.176 177.713 -0.537 RESID 14 (P): CA 63.197 63.197 62.781 0.416 RESID 14 (P): CB 32.086 32.086 32.385 -0.298 RESID 15 (A): N 124.413 124.413 122.262 2.151 RESID 15 (A): HA 4.350 4.350 3.982 0.368 RESID 15 (A): C 178.388 178.388 177.686 0.702 RESID 15 (A): CA 52.684 52.684 52.852 -0.168 RESID 15 (A): CB 19.033 19.033 18.113 0.920 RESID 15 (A): H 8.519 8.519 8.337 0.182 RESID 16 (G): N 108.200 108.200 108.833 -0.633 RESID 16 (G): C 174.753 174.753 173.270 1.483 RESID 16 (G): CA 45.374 45.374 44.470 0.904 RESID 16 (G): H 8.379 8.379 8.175 0.204 RESID 17 (G): N 108.480 108.480 109.512 -1.032 RESID 17 (G): C 174.065 174.065 173.699 0.366 RESID 17 (G): CA 45.173 45.173 44.399 0.774 RESID 17 (G): H 8.248 8.248 8.863 -0.615 RESID 18 (Q): N 119.688 119.688 121.131 -1.443 RESID 18 (Q): HA 4.340 4.340 4.232 0.108 RESID 18 (Q): C 175.834 175.834 176.818 -0.984 RESID 18 (Q): CA 55.815 55.815 57.160 -1.345 RESID 18 (Q): CB 29.330 29.330 28.450 0.880 RESID 18 (Q): H 8.312 8.312 8.570 -0.258 RESID 19 (Q): N 122.017 122.017 119.188 2.829 RESID 19 (Q): HA 4.375 4.375 4.410 -0.035 RESID 19 (Q): C 175.785 175.785 175.584 0.201 RESID 19 (Q): CA 55.805 55.805 56.575 -0.770 RESID 19 (Q): CB 29.620 29.620 29.480 0.140 RESID 19 (Q): H 8.523 8.523 8.341 0.182 RESID 20 (V): N 122.351 122.351 121.037 1.314 RESID 20 (V): HA 4.018 4.018 4.239 -0.221 RESID 20 (V): C 175.086 175.086 174.656 0.430 RESID 20 (V): CA 62.307 62.307 61.091 1.216 RESID 20 (V): CB 33.216 33.216 32.171 1.045 RESID 20 (V): H 8.348 8.348 7.786 0.562 RESID 21 (D): N 125.283 125.283 127.851 -2.568 RESID 21 (D): HA 4.726 4.726 4.794 -0.068 RESID 21 (D): C 177.381 177.381 176.970 0.411 RESID 21 (D): CA 53.302 53.302 53.631 -0.329 RESID 21 (D): CB 40.855 40.855 41.935 -1.080 RESID 21 (D): H 8.544 8.544 8.675 -0.131 RESID 22 (L): N 126.531 126.531 126.247 0.284 RESID 22 (L): HA 4.066 4.066 4.082 -0.016 RESID 22 (L): C 178.265 178.265 177.847 0.418 RESID 22 (L): CA 57.590 57.590 57.775 -0.185 RESID 22 (L): CB 42.148 42.148 40.958 1.190 RESID 22 (L): H 8.787 8.787 8.483 0.304 RESID 23 (A): N 120.452 120.452 120.774 -0.322 RESID 23 (A): HA 4.194 4.194 4.851 -0.657 RESID 23 (A): C 178.142 178.142 179.639 -1.497 RESID 23 (A): CA 54.124 54.124 53.854 0.270 RESID 23 (A): CB 18.156 18.156 18.729 -0.573 RESID 23 (A): H 8.513 8.513 8.061 0.452 RESID 24 (S): N 111.063 111.063 114.524 -3.461 RESID 24 (S): HA 4.339 4.339 4.343 -0.004 RESID 24 (S): C 174.286 174.286 176.087 -1.801 RESID 24 (S): CA 60.101 60.101 60.779 -0.678 RESID 24 (S): CB 63.638 63.638 63.434 0.204 RESID 24 (S): H 7.760 7.760 8.695 -0.935 RESID 25 (V): N 117.027 117.027 119.166 -2.139 RESID 25 (V): HA 4.326 4.326 4.072 0.254 RESID 25 (V): C 175.146 175.146 175.695 -0.549 RESID 25 (V): CA 62.787 62.787 63.298 -0.511 RESID 25 (V): CB 34.183 34.183 32.949 1.234 RESID 25 (V): H 7.313 7.313 7.828 -0.515 RESID 26 (L): N 121.654 121.654 121.094 0.560 RESID 26 (L): HA 4.463 4.463 4.603 -0.140 RESID 26 (L): C 173.820 173.820 175.588 -1.768 RESID 26 (L): CA 52.806 52.806 53.795 -0.989 RESID 26 (L): CB 39.543 39.543 41.865 -2.322 RESID 26 (L): H 8.334 8.334 8.019 0.315 RESID 27 (T): N 108.991 108.991 113.851 -4.860 RESID 27 (T): HA 4.633 4.633 4.994 -0.361 RESID 27 (T): C 173.967 173.967 173.988 -0.021 RESID 27 (T): CA 59.363 59.363 58.398 0.965 RESID 27 (T): CB 68.558 68.558 69.362 -0.804 RESID 27 (T): H 6.617 6.617 8.333 -1.716 RESID 28 (P): HA 3.716 3.716 3.855 -0.139 RESID 28 (P): C 177.534 177.534 177.851 -0.317 RESID 28 (P): CA 66.107 66.107 65.140 0.967 RESID 28 (P): CB 31.698 31.698 30.921 0.777 RESID 29 (E): N 114.505 114.505 115.368 -0.863 RESID 29 (E): HA 3.848 3.848 4.182 -0.334 RESID 29 (E): C 178.609 178.609 178.053 0.556 RESID 29 (E): CA 59.848 59.848 58.737 1.111 RESID 29 (E): CB 29.137 29.137 28.282 0.855 RESID 29 (E): H 8.330 8.330 8.750 -0.420 RESID 30 (I): N 118.615 118.615 119.764 -1.149 RESID 30 (I): HA 3.818 3.818 3.857 -0.039 RESID 30 (I): C 177.209 177.209 177.387 -0.178 RESID 30 (I): CA 63.237 63.237 63.840 -0.604 RESID 30 (I): CB 38.696 38.696 38.479 0.217 RESID 30 (I): H 7.257 7.257 7.399 -0.142 RESID 31 (M): N 111.899 111.899 114.357 -2.458 RESID 31 (M): HA 4.534 4.534 4.569 -0.035 RESID 31 (M): C 178.584 178.584 176.846 1.738 RESID 31 (M): CA 53.801 53.801 55.934 -2.133 RESID 31 (M): CB 30.620 30.620 32.204 -1.584 RESID 31 (M): H 8.206 8.206 7.700 0.506 RESID 32 (A): N 124.526 124.526 125.382 -0.856 RESID 32 (A): HA 4.092 4.092 4.109 -0.017 RESID 32 (A): C 175.174 175.174 177.060 -1.886 RESID 32 (A): CA 57.902 57.902 56.657 1.245 RESID 32 (A): CB 15.909 15.909 16.064 -0.155 RESID 32 (A): H 8.416 8.416 7.979 0.437 RESID 33 (P): HA 4.293 4.293 4.254 0.039 RESID 33 (P): C 178.002 178.002 177.159 0.843 RESID 33 (P): CA 65.300 65.300 65.159 0.141 RESID 33 (P): CB 31.202 31.202 31.110 0.092 RESID 34 (I): N 116.007 116.007 117.230 -1.223 RESID 34 (I): HA 3.098 3.098 3.103 -0.005 RESID 34 (I): C 176.914 176.914 178.125 -1.211 RESID 34 (I): CA 64.231 64.231 64.116 0.115 RESID 34 (I): CB 38.638 38.638 37.800 0.838 RESID 34 (I): H 6.426 6.426 7.281 -0.855 RESID 35 (L): N 113.851 113.851 119.149 -5.298 RESID 35 (L): HA 3.908 3.908 4.209 -0.301 RESID 35 (L): C 176.865 176.865 177.732 -0.867 RESID 35 (L): CA 56.152 56.152 56.607 -0.455 RESID 35 (L): CB 42.046 42.046 41.259 0.787 RESID 35 (L): H 8.135 8.135 8.321 -0.186 RESID 36 (A): N 115.531 115.531 118.217 -2.686 RESID 36 (A): HA 4.010 4.010 4.429 -0.419 RESID 36 (A): C 176.497 176.497 177.048 -0.551 RESID 36 (A): CA 52.308 52.308 52.256 0.052 RESID 36 (A): CB 19.114 19.114 19.235 -0.121 RESID 36 (A): H 7.340 7.340 7.298 0.042 RESID 37 (N): N 119.135 119.135 118.213 0.922 RESID 37 (N): HA 4.594 4.594 4.797 -0.203 RESID 37 (N): C 175.613 175.613 175.552 0.061 RESID 37 (N): CA 54.564 54.564 53.076 1.488 RESID 37 (N): CB 40.740 40.740 40.069 0.671 RESID 37 (N): H 7.208 7.208 7.746 -0.538 RESID 38 (A): N 130.194 130.194 128.571 1.623 RESID 38 (A): HA 3.989 3.989 4.126 -0.137 RESID 38 (A): C 179.714 179.714 178.785 0.929 RESID 38 (A): CA 55.721 55.721 54.827 0.894 RESID 38 (A): CB 18.879 18.879 18.852 0.027 RESID 38 (A): H 9.169 9.169 8.951 0.218 RESID 39 (D): N 118.429 118.429 119.004 -0.575 RESID 39 (D): HA 4.529 4.529 4.489 0.040 RESID 39 (D): C 179.223 179.223 178.524 0.699 RESID 39 (D): CA 57.618 57.618 56.918 0.700 RESID 39 (D): CB 40.536 40.536 40.952 -0.416 RESID 39 (D): H 7.875 7.875 7.887 -0.012 RESID 40 (V): N 122.487 122.487 116.942 5.545 RESID 40 (V): HA 3.400 3.400 3.690 -0.290 RESID 40 (V): C 178.560 178.560 177.620 0.940 RESID 40 (V): CA 67.110 67.110 65.860 1.250 RESID 40 (V): CB 31.550 31.550 31.765 -0.214 RESID 40 (V): H 8.553 8.553 8.645 -0.092 RESID 41 (Q): N 117.346 117.346 119.607 -2.261 RESID 41 (Q): HA 3.679 3.679 4.010 -0.331 RESID 41 (Q): C 178.609 178.609 178.680 -0.071 RESID 41 (Q): CA 61.220 61.220 59.100 2.120 RESID 41 (Q): CB 26.851 26.851 28.393 -1.542 RESID 41 (Q): H 8.682 8.682 7.681 1.001 RESID 42 (E): N 117.437 117.437 119.057 -1.620 RESID 42 (E): HA 4.058 4.058 4.131 -0.073 RESID 42 (E): C 178.683 178.683 178.498 0.185 RESID 42 (E): CA 59.653 59.653 58.886 0.767 RESID 42 (E): CB 29.668 29.668 29.089 0.579 RESID 42 (E): H 7.746 7.746 7.864 -0.118 RESID 43 (R): N 115.123 115.123 116.140 -1.017 RESID 43 (R): HA 4.226 4.226 4.222 0.004 RESID 43 (R): C 176.890 176.890 177.309 -0.419 RESID 43 (R): CA 56.570 56.570 57.594 -1.024 RESID 43 (R): CB 30.047 30.047 30.036 0.011 RESID 43 (R): H 7.431 7.431 7.602 -0.171 RESID 44 (L): N 117.235 117.235 118.607 -1.372 RESID 44 (L): HA 4.442 4.442 4.333 0.109 RESID 44 (L): C 177.528 177.528 179.110 -1.582 RESID 44 (L): CA 56.133 56.133 56.314 -0.181 RESID 44 (L): CB 41.713 41.713 42.038 -0.325 RESID 44 (L): H 7.838 7.838 7.357 0.481 RESID 45 (L): N 118.929 118.929 121.219 -2.290 RESID 45 (L): HA 4.111 4.111 4.144 -0.033 RESID 45 (L): C 175.956 175.956 176.906 -0.950 RESID 45 (L): CA 59.561 59.561 60.109 -0.548 RESID 45 (L): CB 40.081 40.081 39.019 1.062 RESID 45 (L): H 7.371 7.371 7.871 -0.500 RESID 46 (P): HA 4.218 4.218 4.136 0.082 RESID 46 (P): C 176.530 176.530 176.910 -0.380 RESID 46 (P): CA 65.055 65.055 65.168 -0.113 RESID 46 (P): CB 30.885 30.885 31.046 -0.161 RESID 47 (Y): N 114.451 114.451 113.410 1.041 RESID 47 (Y): HA 4.403 4.403 4.626 -0.223 RESID 47 (Y): C 174.974 174.974 175.440 -0.466 RESID 47 (Y): CA 57.284 57.284 57.201 0.083 RESID 47 (Y): CB 38.288 38.288 39.084 -0.796 RESID 47 (Y): H 7.901 7.901 7.635 0.266 RESID 48 (L): N 124.290 124.290 125.040 -0.750 RESID 48 (L): HA 4.643 4.643 4.358 0.285 RESID 48 (L): C 175.097 175.097 175.306 -0.209 RESID 48 (L): CA 53.350 53.350 53.277 0.073 RESID 48 (L): CB 43.576 43.576 42.333 1.244 RESID 48 (L): H 7.524 7.524 7.445 0.079 RESID 49 (P): HA 4.412 4.412 4.611 -0.199 RESID 49 (P): C 176.351 176.351 176.508 -0.157 RESID 49 (P): CA 62.669 62.669 62.640 0.029 RESID 49 (P): CB 32.153 32.153 32.398 -0.245 RESID 50 (S): N 115.906 115.906 118.501 -2.595 RESID 50 (S): HA 4.200 4.200 4.388 -0.188 RESID 50 (S): C 176.030 176.030 175.888 0.142 RESID 50 (S): CA 59.744 59.744 60.139 -0.396 RESID 50 (S): CB 63.201 63.201 63.236 -0.035 RESID 50 (S): H 8.388 8.388 8.468 -0.080 RESID 51 (G): N 113.882 113.882 114.256 -0.374 RESID 51 (G): C 174.139 174.139 174.443 -0.304 RESID 51 (G): CA 45.354 45.354 45.221 0.133 RESID 51 (G): H 8.752 8.752 8.587 0.165 RESID 52 (E): N 119.796 119.796 121.555 -1.759 RESID 52 (E): HA 4.580 4.580 4.683 -0.103 RESID 52 (E): C 175.171 175.171 175.294 -0.123 RESID 52 (E): CA 55.387 55.387 55.601 -0.214 RESID 52 (E): CB 31.070 31.070 31.090 -0.020 RESID 52 (E): H 7.778 7.778 7.858 -0.080 RESID 53 (S): N 114.056 114.056 115.000 -0.944 RESID 53 (S): HA 4.690 4.690 4.762 -0.072 RESID 53 (S): C 173.451 173.451 174.017 -0.566 RESID 53 (S): CA 57.553 57.553 57.285 0.268 RESID 53 (S): CB 65.558 65.558 65.782 -0.224 RESID 53 (S): H 8.476 8.476 8.301 0.175 RESID 54 (L): N 123.576 123.576 123.951 -0.375 RESID 54 (L): HA 4.688 4.688 4.703 -0.015 RESID 54 (L): C 174.999 174.999 174.887 0.112 RESID 54 (L): CA 52.525 52.525 52.902 -0.377 RESID 54 (L): CB 42.576 42.576 42.530 0.046 RESID 54 (L): H 8.640 8.640 8.425 0.215 RESID 55 (P): HA 4.516 4.516 4.582 -0.066 RESID 55 (P): C 175.771 175.771 176.435 -0.664 RESID 55 (P): CA 62.600 62.600 62.338 0.262 RESID 55 (P): CB 32.288 32.288 32.580 -0.292 RESID 56 (Q): N 117.006 117.006 119.767 -2.761 RESID 56 (Q): HA 4.459 4.459 4.277 0.182 RESID 56 (Q): C 176.325 176.325 176.846 -0.521 RESID 56 (Q): CA 56.637 56.637 57.441 -0.804 RESID 56 (Q): CB 31.129 31.129 29.814 1.315 RESID 56 (Q): H 8.720 8.720 8.880 -0.160 RESID 57 (T): N 107.255 107.255 109.838 -2.583 RESID 57 (T): HA 4.735 4.735 4.480 0.255 RESID 57 (T): C 174.409 174.409 175.707 -1.298 RESID 57 (T): CA 59.681 59.681 59.873 -0.192 RESID 57 (T): CB 72.075 72.075 70.903 1.172 RESID 57 (T): H 7.515 7.515 8.304 -0.789 RESID 58 (A): N 125.331 125.331 125.198 0.133 RESID 58 (A): HA 3.951 3.951 3.984 -0.033 RESID 58 (A): C 179.346 179.346 179.357 -0.011 RESID 58 (A): CA 54.853 54.853 54.923 -0.070 RESID 58 (A): CB 17.836 17.836 18.039 -0.203 RESID 58 (A): H 8.976 8.976 8.869 0.107 RESID 59 (D): N 116.879 116.879 118.717 -1.838 RESID 59 (D): HA 4.315 4.315 4.235 0.080 RESID 59 (D): C 177.921 177.921 178.596 -0.675 RESID 59 (D): CA 57.133 57.133 58.384 -1.251 RESID 59 (D): CB 41.049 41.049 40.304 0.745 RESID 59 (D): H 8.484 8.484 8.831 -0.347 RESID 60 (E): N 118.157 118.157 118.868 -0.711 RESID 60 (E): HA 4.146 4.146 4.101 0.045 RESID 60 (E): C 179.567 179.567 178.806 0.761 RESID 60 (E): CA 58.737 58.737 58.755 -0.018 RESID 60 (E): CB 30.733 30.733 29.476 1.257 RESID 60 (E): H 7.737 7.737 7.543 0.194 RESID 61 (I): N 120.988 120.988 122.548 -1.560 RESID 61 (I): HA 3.654 3.654 3.576 0.078 RESID 61 (I): C 175.907 175.907 177.837 -1.930 RESID 61 (I): CA 64.350 64.350 65.727 -1.377 RESID 61 (I): CB 37.263 37.263 37.839 -0.576 RESID 61 (I): H 7.948 7.948 8.111 -0.163 RESID 62 (Q): N 116.321 116.321 118.248 -1.927 RESID 62 (Q): HA 3.886 3.886 3.990 -0.104 RESID 62 (Q): C 177.135 177.135 178.535 -1.400 RESID 62 (Q): CA 58.441 58.441 58.539 -0.098 RESID 62 (Q): CB 29.241 29.241 28.094 1.147 RESID 62 (Q): H 8.062 8.062 8.660 -0.598 RESID 63 (N): N 113.530 113.530 115.949 -2.419 RESID 63 (N): HA 4.837 4.837 4.586 0.251 RESID 63 (N): C 176.423 176.423 177.023 -0.600 RESID 63 (N): CA 54.726 54.726 55.135 -0.409 RESID 63 (N): CB 40.231 40.231 38.418 1.813 RESID 63 (N): H 8.157 8.157 8.036 0.121 RESID 64 (T): N 112.828 112.828 116.039 -3.211 RESID 64 (T): HA 4.468 4.468 4.336 0.132 RESID 64 (T): C 174.900 174.900 174.820 0.080 RESID 64 (T): CA 63.656 63.656 65.499 -1.843 RESID 64 (T): CB 70.069 70.069 69.907 0.162 RESID 64 (T): H 8.052 8.052 7.829 0.223 RESID 65 (L): N 121.163 121.163 123.472 -2.309 RESID 65 (L): HA 4.452 4.452 4.724 -0.272 RESID 65 (L): C 177.970 177.970 175.891 2.079 RESID 65 (L): CA 55.758 55.758 53.943 1.815 RESID 65 (L): CB 41.971 41.971 40.629 1.342 RESID 65 (L): H 7.658 7.658 8.253 -0.595 RESID 68 (P): HA 4.271 4.271 4.327 -0.056 RESID 68 (P): C 179.697 179.697 178.939 0.758 RESID 68 (P): CA 65.786 65.786 65.618 0.168 RESID 68 (P): CB 31.335 31.335 31.936 -0.601 RESID 69 (Q): N 117.154 117.154 115.942 1.212 RESID 69 (Q): HA 4.195 4.195 4.308 -0.113 RESID 69 (Q): C 179.121 179.121 177.933 1.188 RESID 69 (Q): CA 58.598 58.598 58.898 -0.300 RESID 69 (Q): CB 29.159 29.159 27.560 1.599 RESID 69 (Q): H 7.567 7.567 8.863 -1.296 RESID 70 (F): N 123.399 123.399 121.242 2.157 RESID 70 (F): HA 4.164 4.164 4.211 -0.047 RESID 70 (F): C 176.816 176.816 176.886 -0.070 RESID 70 (F): CA 61.873 61.873 60.779 1.095 RESID 70 (F): CB 38.765 38.765 38.609 0.156 RESID 70 (F): H 8.952 8.952 7.939 1.013 RESID 71 (Q): N 117.543 117.543 117.407 0.136 RESID 71 (Q): HA 3.708 3.708 3.599 0.109 RESID 71 (Q): C 179.444 179.444 178.571 0.873 RESID 71 (Q): CA 59.289 59.289 59.109 0.180 RESID 71 (Q): CB 27.736 27.736 28.444 -0.708 RESID 71 (Q): H 8.548 8.548 8.749 -0.201 RESID 72 (Q): N 119.855 119.855 119.652 0.203 RESID 72 (Q): HA 4.146 4.146 4.013 0.133 RESID 72 (Q): C 178.830 178.830 178.285 0.545 RESID 72 (Q): CA 59.117 59.117 58.750 0.367 RESID 72 (Q): CB 28.608 28.608 28.522 0.086 RESID 72 (Q): H 7.924 7.924 7.555 0.369 RESID 73 (A): N 124.052 124.052 122.826 1.226 RESID 73 (A): HA 4.152 4.152 4.124 0.028 RESID 73 (A): C 179.616 179.616 179.700 -0.084 RESID 73 (A): CA 55.371 55.371 54.903 0.468 RESID 73 (A): CB 16.831 16.831 18.496 -1.665 RESID 73 (A): H 7.947 7.947 8.189 -0.242 RESID 74 (L): N 117.950 117.950 119.226 -1.276 RESID 74 (L): HA 3.833 3.833 3.996 -0.163 RESID 74 (L): C 179.739 179.739 178.774 0.965 RESID 74 (L): CA 57.329 57.329 56.396 0.933 RESID 74 (L): CB 41.286 41.286 41.100 0.186 RESID 74 (L): H 8.414 8.414 8.522 -0.108 RESID 75 (G): N 108.874 108.874 107.467 1.407 RESID 75 (G): C 176.939 176.939 175.809 1.130 RESID 75 (G): CA 47.108 47.108 47.345 -0.237 RESID 75 (G): H 8.131 8.131 7.908 0.223 RESID 76 (M): N 122.549 122.549 120.242 2.307 RESID 76 (M): HA 4.009 4.009 4.146 -0.137 RESID 76 (M): C 176.890 176.890 177.621 -0.731 RESID 76 (M): CA 59.240 59.240 58.518 0.722 RESID 76 (M): CB 33.773 33.773 32.381 1.392 RESID 76 (M): H 7.785 7.785 7.875 -0.090 RESID 77 (F): N 118.831 118.831 122.727 -3.896 RESID 77 (F): HA 3.748 3.748 3.999 -0.251 RESID 77 (F): C 175.883 175.883 176.912 -1.029 RESID 77 (F): CA 61.756 61.756 62.283 -0.527 RESID 77 (F): CB 39.119 39.119 39.070 0.049 RESID 77 (F): H 8.415 8.415 8.577 -0.162 RESID 78 (S): N 114.446 114.446 115.590 -1.144 RESID 78 (S): HA 3.607 3.607 3.942 -0.335 RESID 78 (S): C 175.637 175.637 176.482 -0.845 RESID 78 (S): CA 61.685 61.685 62.477 -0.792 RESID 78 (S): CB 62.908 62.908 62.706 0.202 RESID 78 (S): H 8.789 8.789 8.534 0.255 RESID 79 (A): N 123.856 123.856 124.040 -0.184 RESID 79 (A): HA 3.880 3.880 3.691 0.189 RESID 79 (A): C 180.082 180.082 178.516 1.566 RESID 79 (A): CA 54.847 54.847 54.656 0.191 RESID 79 (A): CB 17.305 17.305 17.630 -0.325 RESID 79 (A): H 7.339 7.339 7.775 -0.436 RESID 80 (A): N 120.779 120.779 121.094 -0.315 RESID 80 (A): HA 3.889 3.889 3.948 -0.059 RESID 80 (A): C 180.696 180.696 179.356 1.340 RESID 80 (A): CA 54.375 54.375 54.224 0.151 RESID 80 (A): CB 18.152 18.152 18.422 -0.270 RESID 80 (A): H 7.615 7.615 7.586 0.029 RESID 81 (L): N 122.379 122.379 120.058 2.321 RESID 81 (L): HA 3.652 3.652 3.773 -0.121 RESID 81 (L): C 180.942 180.942 178.822 2.120 RESID 81 (L): CA 57.263 57.263 57.260 0.003 RESID 81 (L): CB 41.313 41.313 41.628 -0.315 RESID 81 (L): H 8.774 8.774 7.736 1.038 RESID 82 (A): N 122.212 122.212 121.123 1.089 RESID 82 (A): HA 4.329 4.329 4.104 0.225 RESID 82 (A): C 178.044 178.044 179.678 -1.634 RESID 82 (A): CA 54.089 54.089 54.587 -0.498 RESID 82 (A): CB 18.152 18.152 18.367 -0.215 RESID 82 (A): H 8.244 8.244 8.209 0.035 RESID 83 (S): N 110.518 110.518 111.414 -0.896 RESID 83 (S): HA 4.447 4.447 4.258 0.189 RESID 83 (S): C 175.760 175.760 175.199 0.561 RESID 83 (S): CA 59.827 59.827 59.688 0.139 RESID 83 (S): CB 64.836 64.836 63.868 0.968 RESID 83 (S): H 7.375 7.375 7.650 -0.275 RESID 84 (G): N 109.085 109.085 108.906 0.179 RESID 84 (G): C 176.374 176.374 176.074 0.300 RESID 84 (G): CA 46.059 46.059 45.742 0.317 RESID 84 (G): H 7.820 7.820 7.906 -0.086 RESID 85 (Q): N 116.221 116.221 121.063 -4.842 RESID 85 (Q): HA 4.237 4.237 4.112 0.125 RESID 85 (Q): C 176.693 176.693 176.783 -0.090 RESID 85 (Q): CA 57.123 57.123 58.216 -1.093 RESID 85 (Q): CB 29.627 29.627 28.952 0.675 RESID 85 (Q): H 7.879 7.879 7.875 0.004 RESID 86 (L): N 114.634 114.634 118.734 -4.100 RESID 86 (L): HA 4.436 4.436 4.476 -0.040 RESID 86 (L): C 177.855 177.855 177.015 0.840 RESID 86 (L): CA 54.567 54.567 53.395 1.173 RESID 86 (L): CB 42.206 42.206 42.102 0.103 RESID 86 (L): H 8.193 8.193 7.400 0.793 RESID 87 (G): N 107.332 107.332 109.189 -1.857 RESID 87 (G): C 173.746 173.746 173.674 0.072 RESID 87 (G): CA 49.321 49.321 47.751 1.570 RESID 87 (G): H 7.674 7.674 7.642 0.032 RESID 88 (P): HA 4.450 4.450 4.281 0.169 RESID 88 (P): C 177.801 177.801 178.206 -0.405 RESID 88 (P): CA 64.842 64.842 65.269 -0.427 RESID 88 (P): CB 32.188 32.188 31.049 1.139 RESID 89 (L): N 114.355 114.355 115.719 -1.364 RESID 89 (L): HA 4.392 4.392 4.100 0.292 RESID 89 (L): C 178.461 178.461 178.748 -0.287 RESID 89 (L): CA 55.564 55.564 56.804 -1.240 RESID 89 (L): CB 42.794 42.794 40.685 2.109 RESID 89 (L): H 7.515 7.515 7.932 -0.417 RESID 90 (M): N 114.141 114.141 116.699 -2.558 RESID 90 (M): HA 4.957 4.957 4.671 0.286 RESID 90 (M): C 177.381 177.381 178.479 -1.098 RESID 90 (M): CA 55.778 55.778 57.278 -1.500 RESID 90 (M): CB 31.794 31.794 31.247 0.547 RESID 90 (M): H 7.795 7.795 8.163 -0.368 RESID 91 (C): N 116.330 116.330 118.250 -1.920 RESID 91 (C): HA 4.422 4.422 4.185 0.237 RESID 91 (C): C 175.932 175.932 177.679 -1.747 RESID 91 (C): CA 60.075 60.075 62.347 -2.272 RESID 91 (C): CB 27.156 27.156 27.027 0.129 RESID 91 (C): H 8.027 8.027 7.838 0.189 RESID 92 (Q): N 118.006 118.006 119.733 -1.727 RESID 92 (Q): HA 4.364 4.364 4.045 0.319 RESID 92 (Q): C 175.932 175.932 176.747 -0.815 RESID 92 (Q): CA 56.673 56.673 58.298 -1.625 RESID 92 (Q): CB 28.813 28.813 28.442 0.371 RESID 92 (Q): H 7.385 7.385 7.588 -0.203 RESID 93 (F): N 116.985 116.985 117.102 -0.117 RESID 93 (F): HA 4.837 4.837 4.586 0.251 RESID 93 (F): C 175.465 175.465 176.081 -0.616 RESID 93 (F): CA 58.373 58.373 58.053 0.320 RESID 93 (F): CB 40.326 40.326 38.804 1.522 RESID 93 (F): H 7.549 7.549 7.343 0.206 RESID 94 (G): N 110.198 110.198 107.888 2.310 RESID 94 (G): C 174.728 174.728 174.125 0.603 RESID 94 (G): CA 46.713 46.713 45.285 1.428 RESID 94 (G): H 8.394 8.394 7.582 0.812 RESID 95 (L): N 118.734 118.734 122.132 -3.398 RESID 95 (L): HA 4.481 4.481 4.632 -0.151 RESID 95 (L): C 173.992 173.992 175.630 -1.638 RESID 95 (L): CA 53.115 53.115 52.944 0.171 RESID 95 (L): CB 40.183 40.183 42.136 -1.953 RESID 95 (L): H 8.007 8.007 7.603 0.404 RESID 96 (P): HA 4.501 4.501 4.366 0.135 RESID 96 (P): C 177.779 177.779 177.521 0.258 RESID 96 (P): CA 62.721 62.721 63.190 -0.469 RESID 96 (P): CB 32.309 32.309 32.299 0.010 RESID 97 (A): N 128.262 128.262 127.258 1.004 RESID 97 (A): HA 4.014 4.014 4.045 -0.031 RESID 97 (A): C 180.402 180.402 179.289 1.113 RESID 97 (A): CA 55.863 55.863 55.184 0.678 RESID 97 (A): CB 18.112 18.112 19.024 -0.912 RESID 97 (A): H 9.103 9.103 8.617 0.486 RESID 98 (E): N 116.009 116.009 118.722 -2.713 RESID 98 (E): HA 4.074 4.074 4.068 0.006 RESID 98 (E): C 179.861 179.861 178.148 1.713 RESID 98 (E): CA 59.867 59.867 59.420 0.446 RESID 98 (E): CB 29.281 29.281 28.720 0.561 RESID 98 (E): H 9.711 9.711 8.740 0.971 RESID 99 (A): N 121.813 121.813 122.927 -1.114 RESID 99 (A): HA 4.001 4.001 4.155 -0.154 RESID 99 (A): C 178.535 178.535 179.617 -1.082 RESID 99 (A): CA 54.696 54.696 54.731 -0.035 RESID 99 (A): CB 18.322 18.322 18.086 0.236 RESID 99 (A): H 7.652 7.652 7.791 -0.139 RESID 100 (V): N 120.280 120.280 119.108 1.172 RESID 100 (V): HA 3.396 3.396 3.905 -0.509 RESID 100 (V): C 178.363 178.363 177.539 0.824 RESID 100 (V): CA 67.552 67.552 65.669 1.883 RESID 100 (V): CB 31.645 31.645 31.333 0.312 RESID 100 (V): H 7.575 7.575 8.584 -1.009 RESID 101 (E): N 119.439 119.439 120.730 -1.291 RESID 101 (E): HA 4.195 4.195 4.030 0.165 RESID 101 (E): C 178.953 178.953 178.565 0.388 RESID 101 (E): CA 59.366 59.366 59.574 -0.208 RESID 101 (E): CB 29.160 29.160 29.159 0.001 RESID 101 (E): H 8.321 8.321 8.306 0.015 RESID 102 (A): N 120.423 120.423 121.441 -1.018 RESID 102 (A): HA 4.245 4.245 4.118 0.127 RESID 102 (A): C 180.156 180.156 179.763 0.393 RESID 102 (A): CA 55.210 55.210 55.095 0.115 RESID 102 (A): CB 18.152 18.152 18.123 0.029 RESID 102 (A): H 7.558 7.558 7.899 -0.341 RESID 103 (A): N 119.493 119.493 120.672 -1.179 RESID 103 (A): HA 3.903 3.903 3.855 0.048 RESID 103 (A): C 180.328 180.328 179.421 0.907 RESID 103 (A): CA 54.802 54.802 55.060 -0.258 RESID 103 (A): CB 18.123 18.123 18.177 -0.055 RESID 103 (A): H 8.425 8.425 8.292 0.133 RESID 104 (N): N 119.350 119.350 115.882 3.468 RESID 104 (N): HA 4.583 4.583 4.530 0.053 RESID 104 (N): C 176.792 176.792 177.441 -0.649 RESID 104 (N): CA 56.005 56.005 55.795 0.209 RESID 104 (N): CB 38.334 38.334 38.927 -0.593 RESID 104 (N): H 8.401 8.401 8.018 0.383 RESID 105 (K): N 117.002 117.002 117.097 -0.095 RESID 105 (K): HA 4.360 4.360 4.215 0.145 RESID 105 (K): C 176.718 176.718 177.478 -0.760 RESID 105 (K): CA 56.252 56.252 56.289 -0.037 RESID 105 (K): CB 33.310 33.310 32.939 0.371 RESID 105 (K): H 7.657 7.657 8.215 -0.558 RESID 106 (G): N 108.960 108.960 107.742 1.218 RESID 106 (G): C 173.034 173.034 173.373 -0.339 RESID 106 (G): CA 46.114 46.114 44.847 1.267 RESID 106 (G): H 7.737 7.737 8.134 -0.397 RESID 107 (D): N 118.849 118.849 120.977 -2.128 RESID 107 (D): HA 4.749 4.749 4.994 -0.245 RESID 107 (D): C 175.318 175.318 176.561 -1.243 RESID 107 (D): CA 52.259 52.259 52.728 -0.469 RESID 107 (D): CB 42.032 42.032 41.348 0.684 RESID 107 (D): H 7.790 7.790 8.285 -0.495 RESID 108 (V): N 125.282 125.282 121.570 3.712 RESID 108 (V): HA 3.483 3.483 3.798 -0.315 RESID 108 (V): C 177.209 177.209 177.370 -0.161 RESID 108 (V): CA 66.569 66.569 65.385 1.185 RESID 108 (V): CB 32.054 32.054 31.807 0.247 RESID 108 (V): H 8.404 8.404 8.170 0.234 RESID 109 (E): N 120.548 120.548 121.553 -1.005 RESID 109 (E): HA 4.000 4.000 4.131 -0.131 RESID 109 (E): C 179.149 179.149 178.821 0.328 RESID 109 (E): CA 60.077 60.077 59.365 0.712 RESID 109 (E): CB 29.180 29.180 29.293 -0.113 RESID 109 (E): H 8.308 8.308 7.850 0.458 RESID 110 (A): N 121.703 121.703 122.485 -0.782 RESID 110 (A): HA 4.088 4.088 4.157 -0.069 RESID 110 (A): C 180.402 180.402 179.409 0.993 RESID 110 (A): CA 54.343 54.343 55.045 -0.702 RESID 110 (A): CB 18.192 18.192 18.289 -0.097 RESID 110 (A): H 8.186 8.186 9.412 -1.226 RESID 111 (F): N 122.282 122.282 120.235 2.047 RESID 111 (F): HA 3.808 3.808 4.080 -0.272 RESID 111 (F): C 175.613 175.613 176.860 -1.247 RESID 111 (F): CA 62.696 62.696 61.656 1.040 RESID 111 (F): CB 39.629 39.629 39.177 0.452 RESID 111 (F): H 8.368 8.368 7.919 0.449 RESID 112 (A): N 120.772 120.772 121.797 -1.025 RESID 112 (A): HA 3.758 3.758 3.888 -0.130 RESID 112 (A): C 179.297 179.297 179.411 -0.114 RESID 112 (A): CA 55.634 55.634 55.364 0.271 RESID 112 (A): CB 18.156 18.156 18.169 -0.013 RESID 112 (A): H 8.527 8.527 8.344 0.183 RESID 113 (K): N 116.702 116.702 119.140 -2.438 RESID 113 (K): HA 3.955 3.955 3.958 -0.003 RESID 113 (K): C 178.830 178.830 178.659 0.171 RESID 113 (K): CA 59.289 59.289 59.569 -0.280 RESID 113 (K): CB 32.260 32.260 32.507 -0.247 RESID 113 (K): H 8.104 8.104 8.128 -0.024 RESID 114 (A): N 120.004 120.004 121.159 -1.155 RESID 114 (A): HA 4.100 4.100 4.086 0.014 RESID 114 (A): C 179.714 179.714 179.826 -0.112 RESID 114 (A): CA 54.038 54.038 54.846 -0.808 RESID 114 (A): CB 18.533 18.533 18.141 0.392 RESID 114 (A): H 7.846 7.846 8.193 -0.347 RESID 115 (M): N 114.796 114.796 118.608 -3.812 RESID 115 (M): HA 4.413 4.413 3.893 0.520 RESID 115 (M): C 178.093 178.093 177.547 0.546 RESID 115 (M): CA 54.660 54.660 59.072 -4.412 RESID 115 (M): CB 29.704 29.704 32.567 -2.863 RESID 115 (M): H 7.505 7.505 8.152 -0.647 RESID 116 (Q): N 120.694 120.694 117.514 3.180 RESID 116 (Q): HA 4.112 4.112 4.052 0.060 RESID 116 (Q): C 176.939 176.939 178.545 -1.606 RESID 116 (Q): CA 57.802 57.802 58.250 -0.448 RESID 116 (Q): CB 29.204 29.204 27.619 1.585 RESID 116 (Q): H 7.888 7.888 7.844 0.044 RESID 117 (N): N 117.693 117.693 119.385 -1.692 RESID 117 (N): HA 4.647 4.647 4.503 0.144 RESID 117 (N): C 175.367 175.367 177.883 -2.516 RESID 117 (N): CA 53.878 53.878 56.179 -2.301 RESID 117 (N): CB 38.624 38.624 38.320 0.304 RESID 117 (N): H 8.235 8.235 8.705 -0.470 RESID 118 (N): N 118.439 118.439 117.947 0.492 RESID 118 (N): HA 4.716 4.716 4.790 -0.074 RESID 118 (N): C 174.385 174.385 175.290 -0.905 RESID 118 (N): CA 53.760 53.760 54.386 -0.626 RESID 118 (N): CB 39.669 39.669 39.800 -0.131 RESID 118 (N): H 7.934 7.934 8.207 -0.273 RESID 119 (A): N 123.366 123.366 124.363 -0.997 RESID 119 (A): HA 4.324 4.324 4.295 0.029 RESID 119 (A): C 177.234 177.234 175.868 1.366 RESID 119 (A): CA 52.573 52.573 52.053 0.520 RESID 119 (A): CB 19.199 19.199 17.265 1.934 RESID 119 (A): H 7.889 7.889 8.139 -0.250 RESID 120 (K): N 121.786 121.786 122.127 -0.341 RESID 120 (K): HA 4.600 4.600 4.531 0.069 RESID 120 (K): C 174.483 174.483 173.944 0.539 RESID 120 (K): CA 54.155 54.155 55.306 -1.151 RESID 120 (K): CB 32.545 32.545 31.805 0.739 RESID 120 (K): H 8.212 8.212 7.990 0.222 RESID 121 (P): HA 4.423 4.423 4.776 -0.353 RESID 121 (P): C 176.976 176.976 176.500 0.476 RESID 121 (P): CA 63.133 63.133 63.316 -0.183 RESID 121 (P): CB 32.061 32.061 32.145 -0.084 RESID 122 (E): N 121.477 121.477 118.299 3.178 RESID 122 (E): HA 4.250 4.250 4.302 -0.052 RESID 122 (E): C 176.423 176.423 176.174 0.249 RESID 122 (E): CA 56.702 56.702 55.949 0.753 RESID 122 (E): CB 30.255 30.255 28.949 1.306 RESID 122 (E): H 8.624 8.624 8.330 0.294 RESID 123 (Q): N 122.463 122.463 120.590 1.873 RESID 123 (Q): HA 4.360 4.360 4.176 0.184 RESID 123 (Q): C 175.637 175.637 175.212 0.425 RESID 123 (Q): CA 55.728 55.728 56.398 -0.670 RESID 123 (Q): CB 29.638 29.638 28.643 0.995 RESID 123 (Q): H 8.476 8.476 7.990 0.486 RESID 124 (K): N 123.793 123.793 122.967 0.826 RESID 124 (K): HA 4.355 4.355 4.666 -0.311 RESID 124 (K): C 176.497 176.497 174.729 1.768 RESID 124 (K): CA 56.221 56.221 55.757 0.464 RESID 124 (K): CB 33.133 33.133 33.927 -0.794 RESID 124 (K): H 8.484 8.484 8.315 0.169 RESID 125 (E): N 122.779 122.779 121.169 1.610 RESID 125 (E): HA 4.270 4.270 4.278 -0.008 RESID 125 (E): C 176.963 176.963 176.693 0.270 RESID 125 (E): CA 56.769 56.769 56.958 -0.189 RESID 125 (E): CB 30.225 30.225 30.438 -0.212 RESID 125 (E): H 8.588 8.588 8.525 0.063 RESID 126 (G): N 110.231 110.231 109.551 0.680 RESID 126 (G): C 173.844 173.844 173.327 0.517 RESID 126 (G): CA 45.272 45.272 44.906 0.366 RESID 126 (G): H 8.502 8.502 7.976 0.526 RESID 127 (D): N 120.753 120.753 120.498 0.255 RESID 127 (D): HA 4.692 4.692 4.681 0.011 RESID 127 (D): C 176.718 176.718 176.680 0.038 RESID 127 (D): CA 54.349 54.349 53.805 0.544 RESID 127 (D): CB 41.333 41.333 40.828 0.505 RESID 127 (D): H 8.285 8.285 8.177 0.108 RESID 128 (T): N 114.639 114.639 119.552 -4.913 RESID 128 (T): HA 4.312 4.312 4.456 -0.144 RESID 128 (T): C 174.704 174.704 173.729 0.975 RESID 128 (T): CA 62.087 62.087 62.134 -0.047 RESID 128 (T): CB 69.695 69.695 70.063 -0.368 RESID 128 (T): H 8.192 8.192 8.190 0.002 RESID 129 (K): N 123.646 123.646 119.133 4.513 RESID 129 (K): HA 4.358 4.358 4.054 0.304 RESID 129 (K): C 176.251 176.251 176.599 -0.348 RESID 129 (K): CA 56.548 56.548 56.777 -0.229 RESID 129 (K): CB 32.900 32.900 30.622 2.278 RESID 129 (K): H 8.363 8.363 8.470 -0.107 RESID 130 (D): N 121.474 121.474 116.485 4.989 RESID 130 (D): HA 4.572 4.572 4.528 0.044 RESID 130 (D): C 175.910 175.910 175.470 0.440 RESID 130 (D): CA 54.343 54.343 53.850 0.493 RESID 130 (D): CB 41.276 41.276 39.514 1.762 RESID 130 (D): H 8.368 8.368 8.533 -0.165 RESID 131 (K): N 121.960 121.960 120.799 1.161 RESID 131 (K): HA 4.309 4.309 4.303 0.006 RESID 131 (K): C 176.423 176.423 176.068 0.355 RESID 131 (K): CA 56.267 56.267 56.535 -0.268 RESID 131 (K): CB 33.002 33.002 32.874 0.128 RESID 131 (K): H 8.180 8.180 7.370 0.810 RESID 132 (K): N 123.479 123.479 126.339 -2.860 RESID 132 (K): HA 4.347 4.347 4.413 -0.066 RESID 132 (K): C 176.399 176.399 175.503 0.896 RESID 132 (K): CA 56.221 56.221 55.947 0.274 RESID 132 (K): CB 32.979 32.979 34.106 -1.127 RESID 132 (K): H 8.473 8.473 8.342 0.131 RESID 133 (D): N 121.882 121.882 122.103 -0.221 RESID 133 (D): HA 4.597 4.597 4.194 0.403 RESID 133 (D): C 176.234 176.234 177.113 -0.879 RESID 133 (D): CA 54.766 54.766 56.072 -1.306 RESID 133 (D): CB 41.095 41.095 40.452 0.643 RESID 133 (D): H 8.434 8.434 8.671 -0.237 RESID 134 (E): N 120.653 120.653 119.346 1.307 RESID 134 (E): HA 4.304 4.304 3.949 0.355 RESID 134 (E): C 176.448 176.448 176.107 0.341 RESID 134 (E): CA 56.717 56.717 58.800 -2.083 RESID 134 (E): CB 30.281 30.281 29.039 1.242 RESID 134 (E): H 8.371 8.371 8.629 -0.258 RESID 135 (E): N 121.474 121.474 118.865 2.609 RESID 135 (E): HA 4.309 4.309 4.322 -0.013 RESID 135 (E): C 176.521 176.521 175.554 0.967 RESID 135 (E): CA 56.648 56.648 56.758 -0.110 RESID 135 (E): CB 30.298 30.298 31.172 -0.874 RESID 135 (E): H 8.381 8.381 8.294 0.087 RESID 136 (E): N 122.057 122.057 118.623 3.434 RESID 136 (E): HA 4.269 4.269 4.016 0.253 RESID 136 (E): C 176.079 176.079 174.944 1.135 RESID 136 (E): CA 56.562 56.562 57.838 -1.276 RESID 136 (E): CB 30.563 30.563 28.260 2.303 RESID 136 (E): H 8.386 8.386 7.944 0.442 RESID 137 (D): N 121.857 121.857 118.739 3.118 RESID 137 (D): HA 4.609 4.609 4.366 0.243 RESID 137 (D): C 176.251 176.251 175.073 1.178 RESID 137 (D): CA 54.317 54.317 55.004 -0.687 RESID 137 (D): CB 41.101 41.101 40.918 0.183 RESID 137 (D): H 8.446 8.446 8.100 0.346 RESID 138 (M): N 121.949 121.949 124.880 -2.931 RESID 138 (M): HA 4.529 4.529 4.621 -0.092 RESID 138 (M): C 176.262 176.262 175.764 0.498 RESID 138 (M): CA 55.436 55.436 54.686 0.750 RESID 138 (M): CB 32.717 32.717 32.545 0.172 RESID 138 (M): H 8.369 8.369 8.409 -0.040 RESID 139 (S): N 117.507 117.507 121.828 -4.321 RESID 139 (S): HA 4.410 4.410 4.274 0.136 RESID 139 (S): C 174.483 174.483 174.611 -0.128 RESID 139 (S): CA 58.694 58.694 60.641 -1.947 RESID 139 (S): CB 63.743 63.743 63.360 0.383 RESID 139 (S): H 8.448 8.448 8.834 -0.386 RESID 140 (L): N 124.863 124.863 118.537 6.326 RESID 140 (L): HA 4.417 4.417 4.535 -0.118 RESID 140 (L): C 176.300 176.300 175.081 1.219 RESID 140 (L): CA 55.087 55.087 55.799 -0.712 RESID 140 (L): CB 42.337 42.337 42.598 -0.261 RESID 140 (L): H 8.322 8.322 7.627 0.695 N HA C CA CB H RESID 3 (A): 0.167 -0.364 1.077 1.125 -0.423 -0.184 RESID 4 (I): -3.875 0.041 1.015 -0.187 1.938 -0.292 RESID 5 (L): -3.064 -0.154 1.379 0.899 1.593 0.354 RESID 6 (A): 0.125 -0.205 0.368 0.189 -0.418 0.497 RESID 7 (T): -1.127 0.198 0.348 -1.941 0.589 -0.212 RESID 8 (M): 1.986 -0.100 0.952 1.063 -2.401 0.796 RESID 9 (N): -3.423 -0.135 -0.121 0.493 1.758 -0.250 RESID 10 (V): 1.276 -0.186 -0.571 0.575 0.343 0.454 RESID 11 (P): ----- -0.207 0.875 0.729 -0.453 ----- RESID 12 (A): 4.052 -0.125 1.806 0.128 -2.158 0.150 RESID 13 (G): -1.173 ----- -0.985 0.256 ----- -0.112 RESID 14 (P): ----- -0.128 -0.537 0.416 -0.298 ----- RESID 15 (A): 2.151 0.368 0.702 -0.168 0.920 0.182 RESID 16 (G): -0.633 ----- 1.483 0.904 ----- 0.204 RESID 17 (G): -1.032 ----- 0.366 0.774 ----- -0.615 RESID 18 (Q): -1.443 0.108 -0.984 -1.345 0.880 -0.258 RESID 19 (Q): 2.829 -0.035 0.201 -0.770 0.140 0.182 RESID 20 (V): 1.314 -0.221 0.430 1.216 1.045 0.562 RESID 21 (D): -2.568 -0.068 0.411 -0.329 -1.080 -0.131 RESID 22 (L): 0.284 -0.016 0.418 -0.185 1.190 0.304 RESID 23 (A): -0.322 -0.657 -1.497 0.270 -0.573 0.452 RESID 24 (S): -3.461 -0.004 -1.801 -0.678 0.204 -0.935 RESID 25 (V): -2.139 0.254 -0.549 -0.511 1.234 -0.515 RESID 26 (L): 0.560 -0.140 -1.768 -0.989 -2.322 0.315 RESID 27 (T): -4.860 -0.361 -0.021 0.965 -0.804 -1.716 RESID 28 (P): ----- -0.139 -0.317 0.967 0.777 ----- RESID 29 (E): -0.863 -0.334 0.556 1.111 0.855 -0.420 RESID 30 (I): -1.149 -0.039 -0.178 -0.604 0.217 -0.142 RESID 31 (M): -2.458 -0.035 1.738 -2.133 -1.584 0.506 RESID 32 (A): -0.856 -0.017 -1.886 1.245 -0.155 0.437 RESID 33 (P): ----- 0.039 0.843 0.141 0.092 ----- RESID 34 (I): -1.223 -0.005 -1.211 0.115 0.838 -0.855 RESID 35 (L): -5.298 -0.301 -0.867 -0.455 0.787 -0.186 RESID 36 (A): -2.686 -0.419 -0.551 0.052 -0.121 0.042 RESID 37 (N): 0.922 -0.203 0.061 1.488 0.671 -0.538 RESID 38 (A): 1.623 -0.137 0.929 0.894 0.027 0.218 RESID 39 (D): -0.575 0.040 0.699 0.700 -0.416 -0.012 RESID 40 (V): 5.545 -0.290 0.940 1.250 -0.214 -0.092 RESID 41 (Q): -2.261 -0.331 -0.071 2.120 -1.542 1.001 RESID 42 (E): -1.620 -0.073 0.185 0.767 0.579 -0.118 RESID 43 (R): -1.017 0.004 -0.419 -1.024 0.011 -0.171 RESID 44 (L): -1.372 0.109 -1.582 -0.181 -0.325 0.481 RESID 45 (L): -2.290 -0.033 -0.950 -0.548 1.062 -0.500 RESID 46 (P): ----- 0.082 -0.380 -0.113 -0.161 ----- RESID 47 (Y): 1.041 -0.223 -0.466 0.083 -0.796 0.266 RESID 48 (L): -0.750 0.285 -0.209 0.073 1.244 0.079 RESID 49 (P): ----- -0.199 -0.157 0.029 -0.245 ----- RESID 50 (S): -2.595 -0.188 0.142 -0.396 -0.035 -0.080 RESID 51 (G): -0.374 ----- -0.304 0.133 ----- 0.165 RESID 52 (E): -1.759 -0.103 -0.123 -0.214 -0.020 -0.080 RESID 53 (S): -0.944 -0.072 -0.566 0.268 -0.224 0.175 RESID 54 (L): -0.375 -0.015 0.112 -0.377 0.046 0.215 RESID 55 (P): ----- -0.066 -0.664 0.262 -0.292 ----- RESID 56 (Q): -2.761 0.182 -0.521 -0.804 1.315 -0.160 RESID 57 (T): -2.583 0.255 -1.298 -0.192 1.172 -0.789 RESID 58 (A): 0.133 -0.033 -0.011 -0.070 -0.203 0.107 RESID 59 (D): -1.838 0.080 -0.675 -1.251 0.745 -0.347 RESID 60 (E): -0.711 0.045 0.761 -0.018 1.257 0.194 RESID 61 (I): -1.560 0.078 -1.930 -1.377 -0.576 -0.163 RESID 62 (Q): -1.927 -0.104 -1.400 -0.098 1.147 -0.598 RESID 63 (N): -2.419 0.251 -0.600 -0.409 1.813 0.121 RESID 64 (T): -3.211 0.132 0.080 -1.843 0.162 0.223 RESID 65 (L): -2.309 -0.272 2.079 1.815 1.342 -0.595 RESID 68 (P): ----- -0.056 0.758 0.168 -0.601 ----- RESID 69 (Q): 1.212 -0.113 1.188 -0.300 1.599 -1.296 RESID 70 (F): 2.157 -0.047 -0.070 1.095 0.156 1.013 RESID 71 (Q): 0.136 0.109 0.873 0.180 -0.708 -0.201 RESID 72 (Q): 0.203 0.133 0.545 0.367 0.086 0.369 RESID 73 (A): 1.226 0.028 -0.084 0.468 -1.665 -0.242 RESID 74 (L): -1.276 -0.163 0.965 0.933 0.186 -0.108 RESID 75 (G): 1.407 ----- 1.130 -0.237 ----- 0.223 RESID 76 (M): 2.307 -0.137 -0.731 0.722 1.392 -0.090 RESID 77 (F): -3.896 -0.251 -1.029 -0.527 0.049 -0.162 RESID 78 (S): -1.144 -0.335 -0.845 -0.792 0.202 0.255 RESID 79 (A): -0.184 0.189 1.566 0.191 -0.325 -0.436 RESID 80 (A): -0.315 -0.059 1.340 0.151 -0.270 0.029 RESID 81 (L): 2.321 -0.121 2.120 0.003 -0.315 1.038 RESID 82 (A): 1.089 0.225 -1.634 -0.498 -0.215 0.035 RESID 83 (S): -0.896 0.189 0.561 0.139 0.968 -0.275 RESID 84 (G): 0.179 ----- 0.300 0.317 ----- -0.086 RESID 85 (Q): -4.842 0.125 -0.090 -1.093 0.675 0.004 RESID 86 (L): -4.100 -0.040 0.840 1.173 0.103 0.793 RESID 87 (G): -1.857 ----- 0.072 1.570 ----- 0.032 RESID 88 (P): ----- 0.169 -0.405 -0.427 1.139 ----- RESID 89 (L): -1.364 0.292 -0.287 -1.240 2.109 -0.417 RESID 90 (M): -2.558 0.286 -1.098 -1.500 0.547 -0.368 RESID 91 (C): -1.920 0.237 -1.747 -2.272 0.129 0.189 RESID 92 (Q): -1.727 0.319 -0.815 -1.625 0.371 -0.203 RESID 93 (F): -0.117 0.251 -0.616 0.320 1.522 0.206 RESID 94 (G): 2.310 ----- 0.603 1.428 ----- 0.812 RESID 95 (L): -3.398 -0.151 -1.638 0.171 -1.953 0.404 RESID 96 (P): ----- 0.135 0.258 -0.469 0.010 ----- RESID 97 (A): 1.004 -0.031 1.113 0.678 -0.912 0.486 RESID 98 (E): -2.713 0.006 1.713 0.446 0.561 0.971 RESID 99 (A): -1.114 -0.154 -1.082 -0.035 0.236 -0.139 RESID 100 (V): 1.172 -0.509 0.824 1.883 0.312 -1.009 RESID 101 (E): -1.291 0.165 0.388 -0.208 0.001 0.015 RESID 102 (A): -1.018 0.127 0.393 0.115 0.029 -0.341 RESID 103 (A): -1.179 0.048 0.907 -0.258 -0.055 0.133 RESID 104 (N): 3.468 0.053 -0.649 0.209 -0.593 0.383 RESID 105 (K): -0.095 0.145 -0.760 -0.037 0.371 -0.558 RESID 106 (G): 1.218 ----- -0.339 1.267 ----- -0.397 RESID 107 (D): -2.128 -0.245 -1.243 -0.469 0.684 -0.495 RESID 108 (V): 3.712 -0.315 -0.161 1.185 0.247 0.234 RESID 109 (E): -1.005 -0.131 0.328 0.712 -0.113 0.458 RESID 110 (A): -0.782 -0.069 0.993 -0.702 -0.097 -1.226 RESID 111 (F): 2.047 -0.272 -1.247 1.040 0.452 0.449 RESID 112 (A): -1.025 -0.130 -0.114 0.271 -0.013 0.183 RESID 113 (K): -2.438 -0.003 0.171 -0.280 -0.247 -0.024 RESID 114 (A): -1.155 0.014 -0.112 -0.808 0.392 -0.347 RESID 115 (M): -3.812 0.520 0.546 -4.412 -2.863 -0.647 RESID 116 (Q): 3.180 0.060 -1.606 -0.448 1.585 0.044 RESID 117 (N): -1.692 0.144 -2.516 -2.301 0.304 -0.470 RESID 118 (N): 0.492 -0.074 -0.905 -0.626 -0.131 -0.273 RESID 119 (A): -0.997 0.029 1.366 0.520 1.934 -0.250 RESID 120 (K): -0.341 0.069 0.539 -1.151 0.739 0.222 RESID 121 (P): ----- -0.353 0.476 -0.183 -0.084 ----- RESID 122 (E): 3.178 -0.052 0.249 0.753 1.306 0.294 RESID 123 (Q): 1.873 0.184 0.425 -0.670 0.995 0.486 RESID 124 (K): 0.826 -0.311 1.768 0.464 -0.794 0.169 RESID 125 (E): 1.610 -0.008 0.270 -0.189 -0.212 0.063 RESID 126 (G): 0.680 ----- 0.517 0.366 ----- 0.526 RESID 127 (D): 0.255 0.011 0.038 0.544 0.505 0.108 RESID 128 (T): -4.913 -0.144 0.975 -0.047 -0.368 0.002 RESID 129 (K): 4.513 0.304 -0.348 -0.229 2.278 -0.107 RESID 130 (D): 4.989 0.044 0.440 0.493 1.762 -0.165 RESID 131 (K): 1.161 0.006 0.355 -0.268 0.128 0.810 RESID 132 (K): -2.860 -0.066 0.896 0.274 -1.127 0.131 RESID 133 (D): -0.221 0.403 -0.879 -1.306 0.643 -0.237 RESID 134 (E): 1.307 0.355 0.341 -2.083 1.242 -0.258 RESID 135 (E): 2.609 -0.013 0.967 -0.110 -0.874 0.087 RESID 136 (E): 3.434 0.253 1.135 -1.276 2.303 0.442 RESID 137 (D): 3.118 0.243 1.178 -0.687 0.183 0.346 RESID 138 (M): -2.931 -0.092 0.498 0.750 0.172 -0.040 RESID 139 (S): -4.321 0.136 -0.128 -1.947 0.383 -0.386 RESID 140 (L): 6.326 -0.118 1.219 -0.712 -0.261 0.695 DATA CS_STAT_INFO N RMS: 2.333 ppm Count: 125 Average Difference: 0.446 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 147 Average Difference: 0.005 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.942 ppm Count: 137 Average Difference: -0.049 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 137 Average Difference: 0.051 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 0.995 ppm Count: 127 Average Difference: -0.189 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 125 Average Difference: 0.004 +/- 0.465 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.682 0.079 RESID 2 (N): C 174.709 174.709 174.166 0.543 RESID 2 (N): CA 53.175 53.175 53.598 -0.423 RESID 2 (N): CB 38.867 38.867 37.379 1.488 RESID 3 (A): N 124.754 124.754 126.044 -1.290 RESID 3 (A): HA 4.324 4.324 4.446 -0.122 RESID 3 (A): C 177.470 177.470 177.105 0.365 RESID 3 (A): CA 52.663 52.663 51.685 0.978 RESID 3 (A): CB 19.151 19.151 19.987 -0.836 RESID 3 (A): H 8.386 8.386 8.387 -0.001 RESID 4 (I): N 120.292 120.292 121.415 -1.123 RESID 4 (I): HA 4.113 4.113 3.873 0.240 RESID 4 (I): C 176.178 176.178 175.629 0.549 RESID 4 (I): CA 61.180 61.180 62.431 -1.252 RESID 4 (I): CB 38.334 38.334 38.173 0.161 RESID 4 (I): H 8.148 8.148 7.871 0.277 RESID 5 (L): N 126.295 126.295 127.797 -1.502 RESID 5 (L): HA 4.383 4.383 4.432 -0.049 RESID 5 (L): C 176.963 176.963 177.170 -0.207 RESID 5 (L): CA 55.147 55.147 54.100 1.047 RESID 5 (L): CB 42.287 42.287 42.589 -0.302 RESID 5 (L): H 8.244 8.244 8.175 0.069 RESID 6 (A): N 124.823 124.823 127.207 -2.384 RESID 6 (A): HA 4.375 4.375 4.444 -0.069 RESID 6 (A): C 177.810 177.810 177.388 0.422 RESID 6 (A): CA 52.604 52.604 51.909 0.695 RESID 6 (A): CB 19.279 19.279 18.324 0.955 RESID 6 (A): H 8.292 8.292 8.650 -0.358 RESID 7 (T): N 112.380 112.380 118.235 -5.855 RESID 7 (T): HA 4.326 4.326 4.139 0.187 RESID 7 (T): C 174.508 174.508 174.163 0.345 RESID 7 (T): CA 61.742 61.742 64.136 -2.394 RESID 7 (T): CB 69.804 69.804 69.224 0.580 RESID 7 (T): H 8.009 8.009 8.571 -0.562 RESID 8 (M): N 122.058 122.058 114.438 7.620 RESID 8 (M): HA 4.529 4.529 4.542 -0.013 RESID 8 (M): C 175.564 175.564 173.497 2.067 RESID 8 (M): CA 55.501 55.501 54.954 0.547 RESID 8 (M): CB 33.045 33.045 34.370 -1.325 RESID 8 (M): H 8.274 8.274 7.364 0.910 RESID 9 (N): N 120.173 120.173 120.750 -0.577 RESID 9 (N): HA 4.723 4.723 4.946 -0.223 RESID 9 (N): C 174.505 174.505 173.598 0.907 RESID 9 (N): CA 53.376 53.376 53.368 0.008 RESID 9 (N): CB 38.973 38.973 39.588 -0.615 RESID 9 (N): H 8.463 8.463 8.531 -0.068 RESID 10 (V): N 121.649 121.649 123.271 -1.622 RESID 10 (V): HA 4.427 4.427 4.688 -0.261 RESID 10 (V): C 174.237 174.237 174.208 0.029 RESID 10 (V): CA 59.809 59.809 59.984 -0.175 RESID 10 (V): CB 32.642 32.642 31.201 1.441 RESID 10 (V): H 8.124 8.124 8.001 0.123 RESID 11 (P): HA 4.411 4.411 4.511 -0.100 RESID 11 (P): C 176.429 176.429 176.954 -0.525 RESID 11 (P): CA 63.129 63.129 62.795 0.334 RESID 11 (P): CB 32.099 32.099 32.669 -0.570 RESID 12 (A): N 124.526 124.526 123.358 1.168 RESID 12 (A): HA 4.364 4.364 4.051 0.313 RESID 12 (A): C 177.884 177.884 176.968 0.916 RESID 12 (A): CA 52.258 52.258 52.767 -0.509 RESID 12 (A): CB 19.434 19.434 17.306 2.128 RESID 12 (A): H 8.416 8.416 7.799 0.617 RESID 13 (G): N 108.168 108.168 109.767 -1.599 RESID 13 (G): C 171.855 171.855 172.832 -0.977 RESID 13 (G): CA 44.542 44.542 43.521 1.021 RESID 13 (G): H 8.207 8.207 8.512 -0.305 RESID 14 (P): HA 4.424 4.424 4.652 -0.228 RESID 14 (P): C 177.176 177.176 175.936 1.240 RESID 14 (P): CA 63.197 63.197 61.855 1.342 RESID 14 (P): CB 32.086 32.086 33.115 -1.029 RESID 15 (A): N 124.413 124.413 123.003 1.410 RESID 15 (A): HA 4.350 4.350 4.433 -0.083 RESID 15 (A): C 178.388 178.388 177.782 0.606 RESID 15 (A): CA 52.684 52.684 51.284 1.400 RESID 15 (A): CB 19.033 19.033 18.461 0.572 RESID 15 (A): H 8.519 8.519 8.257 0.262 RESID 16 (G): N 108.200 108.200 111.600 -3.400 RESID 16 (G): C 174.753 174.753 174.886 -0.133 RESID 16 (G): CA 45.374 45.374 45.779 -0.405 RESID 16 (G): H 8.379 8.379 8.450 -0.071 RESID 17 (G): N 108.480 108.480 107.861 0.619 RESID 17 (G): C 174.065 174.065 172.626 1.439 RESID 17 (G): CA 45.173 45.173 44.540 0.633 RESID 17 (G): H 8.248 8.248 7.948 0.300 RESID 18 (Q): N 119.688 119.688 123.042 -3.354 RESID 18 (Q): HA 4.340 4.340 4.554 -0.214 RESID 18 (Q): C 175.834 175.834 174.149 1.685 RESID 18 (Q): CA 55.815 55.815 56.055 -0.240 RESID 18 (Q): CB 29.330 29.330 30.488 -1.158 RESID 18 (Q): H 8.312 8.312 8.618 -0.306 RESID 19 (Q): N 122.017 122.017 126.836 -4.819 RESID 19 (Q): HA 4.375 4.375 4.669 -0.294 RESID 19 (Q): C 175.785 175.785 174.167 1.618 RESID 19 (Q): CA 55.805 55.805 55.636 0.168 RESID 19 (Q): CB 29.620 29.620 31.602 -1.982 RESID 19 (Q): H 8.523 8.523 8.584 -0.061 RESID 20 (V): N 122.351 122.351 121.379 0.972 RESID 20 (V): HA 4.018 4.018 3.733 0.285 RESID 20 (V): C 175.086 175.086 174.385 0.701 RESID 20 (V): CA 62.307 62.307 62.511 -0.204 RESID 20 (V): CB 33.216 33.216 32.167 1.049 RESID 20 (V): H 8.348 8.348 8.449 -0.101 RESID 21 (D): N 125.283 125.283 124.865 0.418 RESID 21 (D): HA 4.726 4.726 4.759 -0.033 RESID 21 (D): C 177.381 177.381 177.129 0.252 RESID 21 (D): CA 53.302 53.302 53.661 -0.359 RESID 21 (D): CB 40.855 40.855 40.710 0.145 RESID 21 (D): H 8.544 8.544 8.422 0.122 RESID 22 (L): N 126.531 126.531 125.060 1.471 RESID 22 (L): HA 4.066 4.066 4.088 -0.022 RESID 22 (L): C 178.265 178.265 178.055 0.210 RESID 22 (L): CA 57.590 57.590 57.874 -0.284 RESID 22 (L): CB 42.148 42.148 40.957 1.191 RESID 22 (L): H 8.787 8.787 7.991 0.796 RESID 23 (A): N 120.452 120.452 119.959 0.493 RESID 23 (A): HA 4.194 4.194 4.395 -0.201 RESID 23 (A): C 178.142 178.142 179.163 -1.021 RESID 23 (A): CA 54.124 54.124 54.513 -0.389 RESID 23 (A): CB 18.156 18.156 18.481 -0.325 RESID 23 (A): H 8.513 8.513 8.336 0.177 RESID 24 (S): N 111.063 111.063 112.989 -1.926 RESID 24 (S): HA 4.339 4.339 4.438 -0.099 RESID 24 (S): C 174.286 174.286 175.588 -1.302 RESID 24 (S): CA 60.101 60.101 61.142 -1.041 RESID 24 (S): CB 63.638 63.638 63.848 -0.210 RESID 24 (S): H 7.760 7.760 7.846 -0.086 RESID 25 (V): N 117.027 117.027 120.203 -3.176 RESID 25 (V): HA 4.326 4.326 3.976 0.350 RESID 25 (V): C 175.146 175.146 175.324 -0.178 RESID 25 (V): CA 62.787 62.787 63.898 -1.111 RESID 25 (V): CB 34.183 34.183 32.553 1.630 RESID 25 (V): H 7.313 7.313 7.496 -0.183 RESID 26 (L): N 121.654 121.654 121.617 0.037 RESID 26 (L): HA 4.463 4.463 4.637 -0.174 RESID 26 (L): C 173.820 173.820 175.474 -1.654 RESID 26 (L): CA 52.806 52.806 53.407 -0.601 RESID 26 (L): CB 39.543 39.543 41.541 -1.998 RESID 26 (L): H 8.334 8.334 8.096 0.238 RESID 27 (T): N 108.991 108.991 113.992 -5.001 RESID 27 (T): HA 4.633 4.633 4.860 -0.227 RESID 27 (T): C 173.967 173.967 174.152 -0.185 RESID 27 (T): CA 59.363 59.363 58.900 0.463 RESID 27 (T): CB 68.558 68.558 68.728 -0.170 RESID 27 (T): H 6.617 6.617 7.991 -1.374 RESID 28 (P): HA 3.716 3.716 3.889 -0.173 RESID 28 (P): C 177.534 177.534 178.275 -0.741 RESID 28 (P): CA 66.107 66.107 65.476 0.631 RESID 28 (P): CB 31.698 31.698 31.201 0.497 RESID 29 (E): N 114.505 114.505 114.801 -0.296 RESID 29 (E): HA 3.848 3.848 4.026 -0.178 RESID 29 (E): C 178.609 178.609 177.322 1.287 RESID 29 (E): CA 59.848 59.848 58.505 1.343 RESID 29 (E): CB 29.137 29.137 28.730 0.407 RESID 29 (E): H 8.330 8.330 8.495 -0.165 RESID 30 (I): N 118.615 118.615 118.668 -0.053 RESID 30 (I): HA 3.818 3.818 3.934 -0.116 RESID 30 (I): C 177.209 177.209 177.598 -0.389 RESID 30 (I): CA 63.237 63.237 63.301 -0.064 RESID 30 (I): CB 38.696 38.696 38.617 0.079 RESID 30 (I): H 7.257 7.257 7.573 -0.316 RESID 31 (M): N 111.899 111.899 117.417 -5.518 RESID 31 (M): HA 4.534 4.534 4.188 0.346 RESID 31 (M): C 178.584 178.584 177.808 0.776 RESID 31 (M): CA 53.801 53.801 54.758 -0.957 RESID 31 (M): CB 30.620 30.620 30.697 -0.077 RESID 31 (M): H 8.206 8.206 7.776 0.430 RESID 32 (A): N 124.526 124.526 124.493 0.033 RESID 32 (A): HA 4.092 4.092 4.159 -0.067 RESID 32 (A): C 175.174 175.174 176.476 -1.302 RESID 32 (A): CA 57.902 57.902 56.941 0.961 RESID 32 (A): CB 15.909 15.909 16.150 -0.241 RESID 32 (A): H 8.416 8.416 7.960 0.456 RESID 33 (P): HA 4.293 4.293 4.294 -0.001 RESID 33 (P): C 178.002 178.002 177.382 0.620 RESID 33 (P): CA 65.300 65.300 64.953 0.348 RESID 33 (P): CB 31.202 31.202 31.308 -0.106 RESID 34 (I): N 116.007 116.007 117.436 -1.429 RESID 34 (I): HA 3.098 3.098 2.993 0.105 RESID 34 (I): C 176.914 176.914 177.916 -1.002 RESID 34 (I): CA 64.231 64.231 64.337 -0.106 RESID 34 (I): CB 38.638 38.638 37.622 1.016 RESID 34 (I): H 6.426 6.426 7.070 -0.644 RESID 35 (L): N 113.851 113.851 118.234 -4.383 RESID 35 (L): HA 3.908 3.908 4.249 -0.341 RESID 35 (L): C 176.865 176.865 177.531 -0.666 RESID 35 (L): CA 56.152 56.152 56.223 -0.071 RESID 35 (L): CB 42.046 42.046 41.201 0.845 RESID 35 (L): H 8.135 8.135 8.237 -0.102 RESID 36 (A): N 115.531 115.531 118.283 -2.752 RESID 36 (A): HA 4.010 4.010 4.279 -0.269 RESID 36 (A): C 176.497 176.497 176.936 -0.439 RESID 36 (A): CA 52.308 52.308 52.273 0.035 RESID 36 (A): CB 19.114 19.114 19.668 -0.554 RESID 36 (A): H 7.340 7.340 7.301 0.039 RESID 37 (N): N 119.135 119.135 117.768 1.367 RESID 37 (N): HA 4.594 4.594 4.709 -0.115 RESID 37 (N): C 175.613 175.613 176.184 -0.571 RESID 37 (N): CA 54.564 54.564 52.148 2.416 RESID 37 (N): CB 40.740 40.740 39.414 1.326 RESID 37 (N): H 7.208 7.208 7.678 -0.470 RESID 38 (A): N 130.194 130.194 130.721 -0.527 RESID 38 (A): HA 3.989 3.989 4.216 -0.227 RESID 38 (A): C 179.714 179.714 178.971 0.743 RESID 38 (A): CA 55.721 55.721 55.124 0.597 RESID 38 (A): CB 18.879 18.879 18.602 0.278 RESID 38 (A): H 9.169 9.169 8.948 0.221 RESID 39 (D): N 118.429 118.429 118.097 0.332 RESID 39 (D): HA 4.529 4.529 4.435 0.094 RESID 39 (D): C 179.223 179.223 178.460 0.763 RESID 39 (D): CA 57.618 57.618 57.456 0.162 RESID 39 (D): CB 40.536 40.536 40.972 -0.436 RESID 39 (D): H 7.875 7.875 8.039 -0.164 RESID 40 (V): N 122.487 122.487 116.739 5.748 RESID 40 (V): HA 3.400 3.400 3.897 -0.497 RESID 40 (V): C 178.560 178.560 177.494 1.066 RESID 40 (V): CA 67.110 67.110 65.360 1.750 RESID 40 (V): CB 31.550 31.550 31.695 -0.145 RESID 40 (V): H 8.553 8.553 7.636 0.917 RESID 41 (Q): N 117.346 117.346 120.430 -3.084 RESID 41 (Q): HA 3.679 3.679 3.940 -0.261 RESID 41 (Q): C 178.609 178.609 178.501 0.108 RESID 41 (Q): CA 61.220 61.220 59.490 1.730 RESID 41 (Q): CB 26.851 26.851 28.362 -1.511 RESID 41 (Q): H 8.682 8.682 7.757 0.925 RESID 42 (E): N 117.437 117.437 119.501 -2.064 RESID 42 (E): HA 4.058 4.058 4.077 -0.019 RESID 42 (E): C 178.683 178.683 178.819 -0.136 RESID 42 (E): CA 59.653 59.653 59.088 0.565 RESID 42 (E): CB 29.668 29.668 29.298 0.370 RESID 42 (E): H 7.746 7.746 8.363 -0.617 RESID 43 (R): N 115.123 115.123 116.166 -1.043 RESID 43 (R): HA 4.226 4.226 4.198 0.028 RESID 43 (R): C 176.890 176.890 177.789 -0.899 RESID 43 (R): CA 56.570 56.570 57.515 -0.945 RESID 43 (R): CB 30.047 30.047 30.370 -0.323 RESID 43 (R): H 7.431 7.431 7.508 -0.077 RESID 44 (L): N 117.235 117.235 118.966 -1.731 RESID 44 (L): HA 4.442 4.442 4.395 0.047 RESID 44 (L): C 177.528 177.528 178.932 -1.404 RESID 44 (L): CA 56.133 56.133 56.127 0.006 RESID 44 (L): CB 41.713 41.713 41.941 -0.228 RESID 44 (L): H 7.838 7.838 7.772 0.066 RESID 45 (L): N 118.929 118.929 121.401 -2.472 RESID 45 (L): HA 4.111 4.111 4.066 0.045 RESID 45 (L): C 175.956 175.956 176.842 -0.886 RESID 45 (L): CA 59.561 59.561 60.311 -0.750 RESID 45 (L): CB 40.081 40.081 38.895 1.186 RESID 45 (L): H 7.371 7.371 8.033 -0.662 RESID 46 (P): HA 4.218 4.218 4.124 0.094 RESID 46 (P): C 176.530 176.530 176.312 0.218 RESID 46 (P): CA 65.055 65.055 64.419 0.636 RESID 46 (P): CB 30.885 30.885 30.869 0.016 RESID 47 (Y): N 114.451 114.451 113.053 1.398 RESID 47 (Y): HA 4.403 4.403 4.613 -0.210 RESID 47 (Y): C 174.974 174.974 175.595 -0.621 RESID 47 (Y): CA 57.284 57.284 57.087 0.197 RESID 47 (Y): CB 38.288 38.288 38.822 -0.534 RESID 47 (Y): H 7.901 7.901 7.482 0.419 RESID 48 (L): N 124.290 124.290 123.962 0.328 RESID 48 (L): HA 4.643 4.643 4.463 0.180 RESID 48 (L): C 175.097 175.097 174.996 0.101 RESID 48 (L): CA 53.350 53.350 52.869 0.481 RESID 48 (L): CB 43.576 43.576 42.934 0.642 RESID 48 (L): H 7.524 7.524 7.212 0.312 RESID 49 (P): HA 4.412 4.412 4.406 0.006 RESID 49 (P): C 176.351 176.351 176.101 0.250 RESID 49 (P): CA 62.669 62.669 63.502 -0.834 RESID 49 (P): CB 32.153 32.153 31.951 0.202 RESID 50 (S): N 115.906 115.906 120.144 -4.238 RESID 50 (S): HA 4.200 4.200 4.747 -0.547 RESID 50 (S): C 176.030 176.030 176.187 -0.157 RESID 50 (S): CA 59.744 59.744 59.860 -0.116 RESID 50 (S): CB 63.201 63.201 62.523 0.679 RESID 50 (S): H 8.388 8.388 8.517 -0.129 RESID 51 (G): N 113.882 113.882 114.869 -0.987 RESID 51 (G): C 174.139 174.139 174.051 0.088 RESID 51 (G): CA 45.354 45.354 45.116 0.238 RESID 51 (G): H 8.752 8.752 9.221 -0.469 RESID 52 (E): N 119.796 119.796 119.845 -0.049 RESID 52 (E): HA 4.580 4.580 4.788 -0.208 RESID 52 (E): C 175.171 175.171 174.865 0.306 RESID 52 (E): CA 55.387 55.387 54.809 0.578 RESID 52 (E): CB 31.070 31.070 32.694 -1.624 RESID 52 (E): H 7.778 7.778 7.962 -0.184 RESID 53 (S): N 114.056 114.056 114.007 0.049 RESID 53 (S): HA 4.690 4.690 4.642 0.048 RESID 53 (S): C 173.451 173.451 173.166 0.285 RESID 53 (S): CA 57.553 57.553 57.182 0.371 RESID 53 (S): CB 65.558 65.558 64.725 0.833 RESID 53 (S): H 8.476 8.476 8.410 0.066 RESID 54 (L): N 123.576 123.576 122.541 1.035 RESID 54 (L): HA 4.688 4.688 4.814 -0.126 RESID 54 (L): C 174.999 174.999 175.020 -0.021 RESID 54 (L): CA 52.525 52.525 52.707 -0.182 RESID 54 (L): CB 42.576 42.576 42.920 -0.345 RESID 54 (L): H 8.640 8.640 8.350 0.290 RESID 55 (P): HA 4.516 4.516 4.560 -0.044 RESID 55 (P): C 175.771 175.771 176.379 -0.608 RESID 55 (P): CA 62.600 62.600 62.831 -0.231 RESID 55 (P): CB 32.288 32.288 32.878 -0.590 RESID 56 (Q): N 117.006 117.006 118.599 -1.593 RESID 56 (Q): HA 4.459 4.459 4.335 0.124 RESID 56 (Q): C 176.325 176.325 175.607 0.718 RESID 56 (Q): CA 56.637 56.637 56.754 -0.117 RESID 56 (Q): CB 31.129 31.129 29.065 2.064 RESID 56 (Q): H 8.720 8.720 8.678 0.042 RESID 57 (T): N 107.255 107.255 108.264 -1.009 RESID 57 (T): HA 4.735 4.735 4.582 0.153 RESID 57 (T): C 174.409 174.409 174.719 -0.310 RESID 57 (T): CA 59.681 59.681 59.620 0.061 RESID 57 (T): CB 72.075 72.075 71.617 0.458 RESID 57 (T): H 7.515 7.515 7.454 0.061 RESID 58 (A): N 125.331 125.331 126.409 -1.078 RESID 58 (A): HA 3.951 3.951 4.044 -0.093 RESID 58 (A): C 179.346 179.346 179.025 0.321 RESID 58 (A): CA 54.853 54.853 54.957 -0.104 RESID 58 (A): CB 17.836 17.836 18.472 -0.636 RESID 58 (A): H 8.976 8.976 8.808 0.168 RESID 59 (D): N 116.879 116.879 117.773 -0.894 RESID 59 (D): HA 4.315 4.315 4.371 -0.056 RESID 59 (D): C 177.921 177.921 178.838 -0.917 RESID 59 (D): CA 57.133 57.133 57.628 -0.495 RESID 59 (D): CB 41.049 41.049 40.345 0.704 RESID 59 (D): H 8.484 8.484 8.684 -0.200 RESID 60 (E): N 118.157 118.157 119.077 -0.920 RESID 60 (E): HA 4.146 4.146 4.177 -0.031 RESID 60 (E): C 179.567 179.567 178.848 0.719 RESID 60 (E): CA 58.737 58.737 57.960 0.777 RESID 60 (E): CB 30.733 30.733 29.218 1.515 RESID 60 (E): H 7.737 7.737 7.576 0.161 RESID 61 (I): N 120.988 120.988 121.494 -0.506 RESID 61 (I): HA 3.654 3.654 3.692 -0.038 RESID 61 (I): C 175.907 175.907 178.233 -2.326 RESID 61 (I): CA 64.350 64.350 65.495 -1.145 RESID 61 (I): CB 37.263 37.263 37.659 -0.396 RESID 61 (I): H 7.948 7.948 7.849 0.099 RESID 62 (Q): N 116.321 116.321 116.016 0.305 RESID 62 (Q): HA 3.886 3.886 4.048 -0.162 RESID 62 (Q): C 177.135 177.135 177.206 -0.071 RESID 62 (Q): CA 58.441 58.441 57.792 0.649 RESID 62 (Q): CB 29.241 29.241 27.735 1.506 RESID 62 (Q): H 8.062 8.062 7.827 0.235 RESID 63 (N): N 113.530 113.530 117.505 -3.975 RESID 63 (N): HA 4.837 4.837 4.732 0.105 RESID 63 (N): C 176.423 176.423 177.096 -0.673 RESID 63 (N): CA 54.726 54.726 55.667 -0.941 RESID 63 (N): CB 40.231 40.231 39.523 0.709 RESID 63 (N): H 8.157 8.157 7.504 0.653 RESID 64 (T): N 112.828 112.828 115.577 -2.749 RESID 64 (T): HA 4.468 4.468 4.184 0.284 RESID 64 (T): C 174.900 174.900 175.344 -0.444 RESID 64 (T): CA 63.656 63.656 66.043 -2.387 RESID 64 (T): CB 70.069 70.069 69.460 0.609 RESID 64 (T): H 8.052 8.052 8.378 -0.326 RESID 65 (L): N 121.163 121.163 123.065 -1.902 RESID 65 (L): HA 4.452 4.452 4.780 -0.328 RESID 65 (L): C 177.970 177.970 176.268 1.702 RESID 65 (L): CA 55.758 55.758 53.719 2.039 RESID 65 (L): CB 41.971 41.971 40.397 1.574 RESID 65 (L): H 7.658 7.658 8.014 -0.356 RESID 68 (P): HA 4.271 4.271 4.388 -0.117 RESID 68 (P): C 179.697 179.697 178.672 1.025 RESID 68 (P): CA 65.786 65.786 65.710 0.076 RESID 68 (P): CB 31.335 31.335 31.774 -0.439 RESID 69 (Q): N 117.154 117.154 117.074 0.080 RESID 69 (Q): HA 4.195 4.195 4.250 -0.055 RESID 69 (Q): C 179.121 179.121 178.113 1.008 RESID 69 (Q): CA 58.598 58.598 58.769 -0.171 RESID 69 (Q): CB 29.159 29.159 27.727 1.432 RESID 69 (Q): H 7.567 7.567 8.764 -1.197 RESID 70 (F): N 123.399 123.399 121.408 1.991 RESID 70 (F): HA 4.164 4.164 4.148 0.016 RESID 70 (F): C 176.816 176.816 177.036 -0.220 RESID 70 (F): CA 61.873 61.873 61.011 0.862 RESID 70 (F): CB 38.765 38.765 38.596 0.168 RESID 70 (F): H 8.952 8.952 8.045 0.907 RESID 71 (Q): N 117.543 117.543 117.787 -0.244 RESID 71 (Q): HA 3.708 3.708 3.624 0.084 RESID 71 (Q): C 179.444 179.444 178.629 0.815 RESID 71 (Q): CA 59.289 59.289 59.141 0.148 RESID 71 (Q): CB 27.736 27.736 28.524 -0.788 RESID 71 (Q): H 8.548 8.548 8.726 -0.178 RESID 72 (Q): N 119.855 119.855 119.447 0.408 RESID 72 (Q): HA 4.146 4.146 3.996 0.150 RESID 72 (Q): C 178.830 178.830 178.331 0.499 RESID 72 (Q): CA 59.117 59.117 58.800 0.317 RESID 72 (Q): CB 28.608 28.608 28.510 0.098 RESID 72 (Q): H 7.924 7.924 7.694 0.230 RESID 73 (A): N 124.052 124.052 122.432 1.620 RESID 73 (A): HA 4.152 4.152 4.150 0.002 RESID 73 (A): C 179.616 179.616 179.711 -0.095 RESID 73 (A): CA 55.371 55.371 54.787 0.584 RESID 73 (A): CB 16.831 16.831 18.509 -1.677 RESID 73 (A): H 7.947 7.947 8.041 -0.094 RESID 74 (L): N 117.950 117.950 118.540 -0.590 RESID 74 (L): HA 3.833 3.833 4.042 -0.209 RESID 74 (L): C 179.739 179.739 178.362 1.377 RESID 74 (L): CA 57.329 57.329 55.933 1.396 RESID 74 (L): CB 41.286 41.286 41.244 0.042 RESID 74 (L): H 8.414 8.414 8.251 0.163 RESID 75 (G): N 108.874 108.874 107.919 0.955 RESID 75 (G): C 176.939 176.939 175.741 1.198 RESID 75 (G): CA 47.108 47.108 47.344 -0.236 RESID 75 (G): H 8.131 8.131 8.078 0.053 RESID 76 (M): N 122.549 122.549 120.212 2.337 RESID 76 (M): HA 4.009 4.009 4.214 -0.205 RESID 76 (M): C 176.890 176.890 177.620 -0.730 RESID 76 (M): CA 59.240 59.240 58.655 0.585 RESID 76 (M): CB 33.773 33.773 32.278 1.495 RESID 76 (M): H 7.785 7.785 7.909 -0.124 RESID 77 (F): N 118.831 118.831 121.818 -2.987 RESID 77 (F): HA 3.748 3.748 4.000 -0.252 RESID 77 (F): C 175.883 175.883 177.162 -1.279 RESID 77 (F): CA 61.756 61.756 62.057 -0.301 RESID 77 (F): CB 39.119 39.119 39.192 -0.073 RESID 77 (F): H 8.415 8.415 8.166 0.249 RESID 78 (S): N 114.446 114.446 115.198 -0.752 RESID 78 (S): HA 3.607 3.607 3.994 -0.387 RESID 78 (S): C 175.637 175.637 176.652 -1.015 RESID 78 (S): CA 61.685 61.685 61.852 -0.167 RESID 78 (S): CB 62.908 62.908 63.026 -0.118 RESID 78 (S): H 8.789 8.789 8.454 0.335 RESID 79 (A): N 123.856 123.856 123.549 0.307 RESID 79 (A): HA 3.880 3.880 3.848 0.032 RESID 79 (A): C 180.082 180.082 178.757 1.325 RESID 79 (A): CA 54.847 54.847 54.812 0.035 RESID 79 (A): CB 17.305 17.305 17.835 -0.530 RESID 79 (A): H 7.339 7.339 8.112 -0.773 RESID 80 (A): N 120.779 120.779 120.610 0.169 RESID 80 (A): HA 3.889 3.889 3.651 0.238 RESID 80 (A): C 180.696 180.696 179.180 1.516 RESID 80 (A): CA 54.375 54.375 54.542 -0.167 RESID 80 (A): CB 18.152 18.152 18.235 -0.083 RESID 80 (A): H 7.615 7.615 7.745 -0.130 RESID 81 (L): N 122.379 122.379 120.063 2.316 RESID 81 (L): HA 3.652 3.652 3.701 -0.049 RESID 81 (L): C 180.942 180.942 179.024 1.918 RESID 81 (L): CA 57.263 57.263 57.445 -0.182 RESID 81 (L): CB 41.313 41.313 41.660 -0.346 RESID 81 (L): H 8.774 8.774 7.882 0.892 RESID 82 (A): N 122.212 122.212 120.562 1.650 RESID 82 (A): HA 4.329 4.329 4.032 0.297 RESID 82 (A): C 178.044 178.044 179.784 -1.740 RESID 82 (A): CA 54.089 54.089 54.592 -0.503 RESID 82 (A): CB 18.152 18.152 18.094 0.058 RESID 82 (A): H 8.244 8.244 8.331 -0.087 RESID 83 (S): N 110.518 110.518 113.654 -3.136 RESID 83 (S): HA 4.447 4.447 4.207 0.240 RESID 83 (S): C 175.760 175.760 175.629 0.131 RESID 83 (S): CA 59.827 59.827 59.849 -0.022 RESID 83 (S): CB 64.836 64.836 63.266 1.570 RESID 83 (S): H 7.375 7.375 7.887 -0.512 RESID 84 (G): N 109.085 109.085 108.261 0.824 RESID 84 (G): C 176.374 176.374 176.207 0.167 RESID 84 (G): CA 46.059 46.059 45.740 0.319 RESID 84 (G): H 7.820 7.820 7.820 0.000 RESID 85 (Q): N 116.221 116.221 119.841 -3.620 RESID 85 (Q): HA 4.237 4.237 4.142 0.095 RESID 85 (Q): C 176.693 176.693 176.148 0.545 RESID 85 (Q): CA 57.123 57.123 57.941 -0.818 RESID 85 (Q): CB 29.627 29.627 29.030 0.597 RESID 85 (Q): H 7.879 7.879 7.721 0.158 RESID 86 (L): N 114.634 114.634 118.434 -3.800 RESID 86 (L): HA 4.436 4.436 4.430 0.006 RESID 86 (L): C 177.855 177.855 176.975 0.880 RESID 86 (L): CA 54.567 54.567 53.587 0.980 RESID 86 (L): CB 42.206 42.206 41.911 0.295 RESID 86 (L): H 8.193 8.193 7.508 0.685 RESID 87 (G): N 107.332 107.332 108.942 -1.610 RESID 87 (G): C 173.746 173.746 173.887 -0.141 RESID 87 (G): CA 49.321 49.321 47.624 1.697 RESID 87 (G): H 7.674 7.674 7.472 0.202 RESID 88 (P): HA 4.450 4.450 4.300 0.150 RESID 88 (P): C 177.801 177.801 178.385 -0.584 RESID 88 (P): CA 64.842 64.842 65.120 -0.278 RESID 88 (P): CB 32.188 32.188 31.162 1.026 RESID 89 (L): N 114.355 114.355 116.843 -2.488 RESID 89 (L): HA 4.392 4.392 4.150 0.242 RESID 89 (L): C 178.461 178.461 178.810 -0.349 RESID 89 (L): CA 55.564 55.564 57.117 -1.553 RESID 89 (L): CB 42.794 42.794 41.173 1.621 RESID 89 (L): H 7.515 7.515 8.049 -0.534 RESID 90 (M): N 114.141 114.141 117.975 -3.834 RESID 90 (M): HA 4.957 4.957 4.659 0.298 RESID 90 (M): C 177.381 177.381 177.744 -0.363 RESID 90 (M): CA 55.778 55.778 55.939 -0.161 RESID 90 (M): CB 31.794 31.794 31.541 0.253 RESID 90 (M): H 7.795 7.795 7.993 -0.198 RESID 91 (C): N 116.330 116.330 117.412 -1.082 RESID 91 (C): HA 4.422 4.422 4.255 0.167 RESID 91 (C): C 175.932 175.932 176.751 -0.819 RESID 91 (C): CA 60.075 60.075 61.691 -1.616 RESID 91 (C): CB 27.156 27.156 28.022 -0.866 RESID 91 (C): H 8.027 8.027 7.685 0.342 RESID 92 (Q): N 118.006 118.006 119.833 -1.827 RESID 92 (Q): HA 4.364 4.364 4.130 0.234 RESID 92 (Q): C 175.932 175.932 175.976 -0.044 RESID 92 (Q): CA 56.673 56.673 57.221 -0.548 RESID 92 (Q): CB 28.813 28.813 27.833 0.980 RESID 92 (Q): H 7.385 7.385 7.677 -0.292 RESID 93 (F): N 116.985 116.985 118.502 -1.517 RESID 93 (F): HA 4.837 4.837 4.724 0.113 RESID 93 (F): C 175.465 175.465 175.820 -0.355 RESID 93 (F): CA 58.373 58.373 57.170 1.203 RESID 93 (F): CB 40.326 40.326 39.343 0.983 RESID 93 (F): H 7.549 7.549 7.336 0.213 RESID 94 (G): N 110.198 110.198 109.079 1.119 RESID 94 (G): C 174.728 174.728 174.950 -0.222 RESID 94 (G): CA 46.713 46.713 45.649 1.064 RESID 94 (G): H 8.394 8.394 7.648 0.746 RESID 95 (L): N 118.734 118.734 122.387 -3.653 RESID 95 (L): HA 4.481 4.481 4.551 -0.070 RESID 95 (L): C 173.992 173.992 175.508 -1.516 RESID 95 (L): CA 53.115 53.115 53.177 -0.062 RESID 95 (L): CB 40.183 40.183 41.601 -1.418 RESID 95 (L): H 8.007 8.007 7.541 0.466 RESID 96 (P): HA 4.501 4.501 4.350 0.151 RESID 96 (P): C 177.779 177.779 177.551 0.228 RESID 96 (P): CA 62.721 62.721 63.349 -0.628 RESID 96 (P): CB 32.309 32.309 32.336 -0.027 RESID 97 (A): N 128.262 128.262 126.939 1.323 RESID 97 (A): HA 4.014 4.014 4.036 -0.022 RESID 97 (A): C 180.402 180.402 179.311 1.091 RESID 97 (A): CA 55.863 55.863 55.123 0.740 RESID 97 (A): CB 18.112 18.112 18.993 -0.881 RESID 97 (A): H 9.103 9.103 8.630 0.473 RESID 98 (E): N 116.009 116.009 119.271 -3.262 RESID 98 (E): HA 4.074 4.074 4.005 0.070 RESID 98 (E): C 179.861 179.861 178.294 1.567 RESID 98 (E): CA 59.867 59.867 59.692 0.175 RESID 98 (E): CB 29.281 29.281 28.666 0.615 RESID 98 (E): H 9.711 9.711 8.709 1.002 RESID 99 (A): N 121.813 121.813 122.133 -0.320 RESID 99 (A): HA 4.001 4.001 4.173 -0.172 RESID 99 (A): C 178.535 178.535 179.742 -1.207 RESID 99 (A): CA 54.696 54.696 54.751 -0.055 RESID 99 (A): CB 18.322 18.322 18.123 0.199 RESID 99 (A): H 7.652 7.652 7.879 -0.227 RESID 100 (V): N 120.280 120.280 119.231 1.049 RESID 100 (V): HA 3.396 3.396 3.870 -0.474 RESID 100 (V): C 178.363 178.363 177.559 0.804 RESID 100 (V): CA 67.552 67.552 65.862 1.690 RESID 100 (V): CB 31.645 31.645 32.044 -0.399 RESID 100 (V): H 7.575 7.575 8.501 -0.926 RESID 101 (E): N 119.439 119.439 120.562 -1.123 RESID 101 (E): HA 4.195 4.195 4.013 0.182 RESID 101 (E): C 178.953 178.953 178.571 0.382 RESID 101 (E): CA 59.366 59.366 59.386 -0.021 RESID 101 (E): CB 29.160 29.160 29.206 -0.046 RESID 101 (E): H 8.321 8.321 8.120 0.201 RESID 102 (A): N 120.423 120.423 121.549 -1.126 RESID 102 (A): HA 4.245 4.245 4.107 0.138 RESID 102 (A): C 180.156 180.156 179.687 0.469 RESID 102 (A): CA 55.210 55.210 55.125 0.085 RESID 102 (A): CB 18.152 18.152 18.157 -0.005 RESID 102 (A): H 7.558 7.558 7.965 -0.407 RESID 103 (A): N 119.493 119.493 120.842 -1.349 RESID 103 (A): HA 3.903 3.903 3.799 0.104 RESID 103 (A): C 180.328 180.328 179.195 1.133 RESID 103 (A): CA 54.802 54.802 55.067 -0.265 RESID 103 (A): CB 18.123 18.123 18.325 -0.202 RESID 103 (A): H 8.425 8.425 8.254 0.171 RESID 104 (N): N 119.350 119.350 115.000 4.350 RESID 104 (N): HA 4.583 4.583 4.508 0.075 RESID 104 (N): C 176.792 176.792 176.979 -0.187 RESID 104 (N): CA 56.005 56.005 55.540 0.465 RESID 104 (N): CB 38.334 38.334 38.928 -0.594 RESID 104 (N): H 8.401 8.401 8.064 0.337 RESID 105 (K): N 117.002 117.002 117.108 -0.106 RESID 105 (K): HA 4.360 4.360 4.302 0.058 RESID 105 (K): C 176.718 176.718 177.326 -0.608 RESID 105 (K): CA 56.252 56.252 55.489 0.763 RESID 105 (K): CB 33.310 33.310 32.353 0.957 RESID 105 (K): H 7.657 7.657 7.912 -0.255 RESID 106 (G): N 108.960 108.960 109.249 -0.289 RESID 106 (G): C 173.034 173.034 173.639 -0.605 RESID 106 (G): CA 46.114 46.114 45.024 1.090 RESID 106 (G): H 7.737 7.737 7.959 -0.222 RESID 107 (D): N 118.849 118.849 121.383 -2.534 RESID 107 (D): HA 4.749 4.749 4.984 -0.235 RESID 107 (D): C 175.318 175.318 176.862 -1.544 RESID 107 (D): CA 52.259 52.259 52.810 -0.552 RESID 107 (D): CB 42.032 42.032 41.823 0.209 RESID 107 (D): H 7.790 7.790 8.353 -0.563 RESID 108 (V): N 125.282 125.282 123.090 2.192 RESID 108 (V): HA 3.483 3.483 4.082 -0.599 RESID 108 (V): C 177.209 177.209 177.120 0.089 RESID 108 (V): CA 66.569 66.569 65.652 0.917 RESID 108 (V): CB 32.054 32.054 31.806 0.248 RESID 108 (V): H 8.404 8.404 8.572 -0.168 RESID 109 (E): N 120.548 120.548 122.248 -1.700 RESID 109 (E): HA 4.000 4.000 4.225 -0.225 RESID 109 (E): C 179.149 179.149 178.600 0.549 RESID 109 (E): CA 60.077 60.077 58.868 1.209 RESID 109 (E): CB 29.180 29.180 28.299 0.881 RESID 109 (E): H 8.308 8.308 8.012 0.296 RESID 110 (A): N 121.703 121.703 122.354 -0.651 RESID 110 (A): HA 4.088 4.088 4.108 -0.020 RESID 110 (A): C 180.402 180.402 179.408 0.994 RESID 110 (A): CA 54.343 54.343 54.946 -0.603 RESID 110 (A): CB 18.192 18.192 18.085 0.107 RESID 110 (A): H 8.186 8.186 9.027 -0.841 RESID 111 (F): N 122.282 122.282 120.258 2.024 RESID 111 (F): HA 3.808 3.808 4.095 -0.287 RESID 111 (F): C 175.613 175.613 176.816 -1.203 RESID 111 (F): CA 62.696 62.696 61.259 1.437 RESID 111 (F): CB 39.629 39.629 39.125 0.504 RESID 111 (F): H 8.368 8.368 7.749 0.619 RESID 112 (A): N 120.772 120.772 121.634 -0.862 RESID 112 (A): HA 3.758 3.758 3.805 -0.047 RESID 112 (A): C 179.297 179.297 179.043 0.254 RESID 112 (A): CA 55.634 55.634 55.463 0.171 RESID 112 (A): CB 18.156 18.156 18.043 0.113 RESID 112 (A): H 8.527 8.527 8.222 0.305 RESID 113 (K): N 116.702 116.702 118.989 -2.287 RESID 113 (K): HA 3.955 3.955 3.985 -0.030 RESID 113 (K): C 178.830 178.830 178.584 0.246 RESID 113 (K): CA 59.289 59.289 59.206 0.083 RESID 113 (K): CB 32.260 32.260 32.560 -0.300 RESID 113 (K): H 8.104 8.104 8.223 -0.119 RESID 114 (A): N 120.004 120.004 121.564 -1.560 RESID 114 (A): HA 4.100 4.100 3.985 0.115 RESID 114 (A): C 179.714 179.714 179.291 0.423 RESID 114 (A): CA 54.038 54.038 55.113 -1.075 RESID 114 (A): CB 18.533 18.533 18.303 0.230 RESID 114 (A): H 7.846 7.846 8.246 -0.400 RESID 115 (M): N 114.796 114.796 119.087 -4.291 RESID 115 (M): HA 4.413 4.413 3.896 0.517 RESID 115 (M): C 178.093 178.093 177.820 0.273 RESID 115 (M): CA 54.660 54.660 59.071 -4.410 RESID 115 (M): CB 29.704 29.704 32.631 -2.927 RESID 115 (M): H 7.505 7.505 8.024 -0.518 RESID 116 (Q): N 120.694 120.694 117.310 3.384 RESID 116 (Q): HA 4.112 4.112 4.018 0.094 RESID 116 (Q): C 176.939 176.939 178.458 -1.519 RESID 116 (Q): CA 57.802 57.802 58.223 -0.421 RESID 116 (Q): CB 29.204 29.204 27.981 1.223 RESID 116 (Q): H 7.888 7.888 7.885 0.003 RESID 117 (N): N 117.693 117.693 116.916 0.777 RESID 117 (N): HA 4.647 4.647 4.585 0.062 RESID 117 (N): C 175.367 175.367 176.374 -1.007 RESID 117 (N): CA 53.878 53.878 55.292 -1.415 RESID 117 (N): CB 38.624 38.624 39.020 -0.396 RESID 117 (N): H 8.235 8.235 8.221 0.014 RESID 118 (N): N 118.439 118.439 116.942 1.497 RESID 118 (N): HA 4.716 4.716 4.798 -0.082 RESID 118 (N): C 174.385 174.385 174.431 -0.046 RESID 118 (N): CA 53.760 53.760 54.714 -0.954 RESID 118 (N): CB 39.669 39.669 40.786 -1.117 RESID 118 (N): H 7.934 7.934 7.902 0.032 RESID 119 (A): N 123.366 123.366 121.906 1.460 RESID 119 (A): HA 4.324 4.324 4.488 -0.164 RESID 119 (A): C 177.234 177.234 174.856 2.378 RESID 119 (A): CA 52.573 52.573 52.600 -0.027 RESID 119 (A): CB 19.199 19.199 20.007 -0.808 RESID 119 (A): H 7.889 7.889 8.178 -0.289 RESID 120 (K): N 121.786 121.786 123.692 -1.906 RESID 120 (K): HA 4.600 4.600 4.741 -0.141 RESID 120 (K): C 174.483 174.483 174.469 0.014 RESID 120 (K): CA 54.155 54.155 53.799 0.356 RESID 120 (K): CB 32.545 32.545 31.909 0.636 RESID 120 (K): H 8.212 8.212 8.289 -0.077 RESID 121 (P): HA 4.423 4.423 4.708 -0.285 RESID 121 (P): C 176.976 176.976 176.592 0.384 RESID 121 (P): CA 63.133 63.133 62.892 0.241 RESID 121 (P): CB 32.061 32.061 31.932 0.129 RESID 122 (E): N 121.477 121.477 119.664 1.813 RESID 122 (E): HA 4.250 4.250 4.174 0.076 RESID 122 (E): C 176.423 176.423 176.535 -0.112 RESID 122 (E): CA 56.702 56.702 58.051 -1.349 RESID 122 (E): CB 30.255 30.255 29.180 1.075 RESID 122 (E): H 8.624 8.624 8.459 0.165 RESID 123 (Q): N 122.463 122.463 119.761 2.702 RESID 123 (Q): HA 4.360 4.360 4.338 0.022 RESID 123 (Q): C 175.637 175.637 175.388 0.249 RESID 123 (Q): CA 55.728 55.728 55.234 0.493 RESID 123 (Q): CB 29.638 29.638 27.937 1.701 RESID 123 (Q): H 8.476 8.476 8.242 0.234 RESID 124 (K): N 123.793 123.793 127.471 -3.678 RESID 124 (K): HA 4.355 4.355 4.500 -0.145 RESID 124 (K): C 176.497 176.497 175.764 0.733 RESID 124 (K): CA 56.221 56.221 55.159 1.062 RESID 124 (K): CB 33.133 33.133 32.114 1.019 RESID 124 (K): H 8.484 8.484 8.412 0.072 RESID 125 (E): N 122.779 122.779 122.443 0.336 RESID 125 (E): HA 4.270 4.270 4.452 -0.182 RESID 125 (E): C 176.963 176.963 175.936 1.027 RESID 125 (E): CA 56.769 56.769 56.948 -0.179 RESID 125 (E): CB 30.225 30.225 30.936 -0.712 RESID 125 (E): H 8.588 8.588 8.384 0.204 RESID 126 (G): N 110.231 110.231 114.655 -4.424 RESID 126 (G): C 173.844 173.844 173.501 0.343 RESID 126 (G): CA 45.272 45.272 45.096 0.176 RESID 126 (G): H 8.502 8.502 8.338 0.164 RESID 127 (D): N 120.753 120.753 121.604 -0.851 RESID 127 (D): HA 4.692 4.692 4.558 0.134 RESID 127 (D): C 176.718 176.718 175.980 0.738 RESID 127 (D): CA 54.349 54.349 54.578 -0.229 RESID 127 (D): CB 41.333 41.333 41.184 0.149 RESID 127 (D): H 8.285 8.285 8.390 -0.105 RESID 128 (T): N 114.639 114.639 121.939 -7.300 RESID 128 (T): HA 4.312 4.312 4.611 -0.299 RESID 128 (T): C 174.704 174.704 174.422 0.282 RESID 128 (T): CA 62.087 62.087 61.504 0.583 RESID 128 (T): CB 69.695 69.695 69.325 0.370 RESID 128 (T): H 8.192 8.192 8.263 -0.071 RESID 129 (K): N 123.646 123.646 124.543 -0.897 RESID 129 (K): HA 4.358 4.358 4.411 -0.053 RESID 129 (K): C 176.251 176.251 175.704 0.547 RESID 129 (K): CA 56.548 56.548 56.434 0.114 RESID 129 (K): CB 32.900 32.900 33.088 -0.188 RESID 129 (K): H 8.363 8.363 8.506 -0.143 RESID 130 (D): N 121.474 121.474 119.617 1.857 RESID 130 (D): HA 4.572 4.572 4.673 -0.101 RESID 130 (D): C 175.910 175.910 176.077 -0.167 RESID 130 (D): CA 54.343 54.343 54.399 -0.056 RESID 130 (D): CB 41.276 41.276 41.628 -0.352 RESID 130 (D): H 8.368 8.368 7.838 0.530 RESID 131 (K): N 121.960 121.960 124.117 -2.157 RESID 131 (K): HA 4.309 4.309 4.233 0.076 RESID 131 (K): C 176.423 176.423 176.509 -0.086 RESID 131 (K): CA 56.267 56.267 57.342 -1.075 RESID 131 (K): CB 33.002 33.002 33.104 -0.102 RESID 131 (K): H 8.180 8.180 8.476 -0.296 RESID 132 (K): N 123.479 123.479 119.994 3.485 RESID 132 (K): HA 4.347 4.347 4.398 -0.051 RESID 132 (K): C 176.399 176.399 174.377 2.022 RESID 132 (K): CA 56.221 56.221 55.321 0.901 RESID 132 (K): CB 32.979 32.979 34.539 -1.560 RESID 132 (K): H 8.473 8.473 7.820 0.653 RESID 133 (D): N 121.882 121.882 123.061 -1.179 RESID 133 (D): HA 4.597 4.597 4.808 -0.211 RESID 133 (D): C 176.234 176.234 175.965 0.269 RESID 133 (D): CA 54.766 54.766 53.807 0.959 RESID 133 (D): CB 41.095 41.095 42.140 -1.045 RESID 133 (D): H 8.434 8.434 8.580 -0.146 RESID 134 (E): N 120.653 120.653 122.141 -1.488 RESID 134 (E): HA 4.304 4.304 4.324 -0.020 RESID 134 (E): C 176.448 176.448 175.976 0.472 RESID 134 (E): CA 56.717 56.717 55.950 0.767 RESID 134 (E): CB 30.281 30.281 28.515 1.766 RESID 134 (E): H 8.371 8.371 8.726 -0.355 RESID 135 (E): N 121.474 121.474 120.068 1.406 RESID 135 (E): HA 4.309 4.309 4.219 0.090 RESID 135 (E): C 176.521 176.521 176.797 -0.276 RESID 135 (E): CA 56.648 56.648 57.350 -0.702 RESID 135 (E): CB 30.298 30.298 30.398 -0.100 RESID 135 (E): H 8.381 8.381 7.939 0.442 RESID 136 (E): N 122.057 122.057 120.560 1.497 RESID 136 (E): HA 4.269 4.269 4.254 0.015 RESID 136 (E): C 176.079 176.079 175.558 0.521 RESID 136 (E): CA 56.562 56.562 56.487 0.075 RESID 136 (E): CB 30.563 30.563 29.642 0.921 RESID 136 (E): H 8.386 8.386 8.328 0.058 RESID 137 (D): N 121.857 121.857 125.899 -4.042 RESID 137 (D): HA 4.609 4.609 4.699 -0.090 RESID 137 (D): C 176.251 176.251 176.283 -0.032 RESID 137 (D): CA 54.317 54.317 54.106 0.211 RESID 137 (D): CB 41.101 41.101 42.011 -0.910 RESID 137 (D): H 8.446 8.446 8.378 0.068 RESID 138 (M): N 121.949 121.949 121.195 0.754 RESID 138 (M): HA 4.529 4.529 4.817 -0.288 RESID 138 (M): C 176.262 176.262 175.213 1.049 RESID 138 (M): CA 55.436 55.436 54.663 0.773 RESID 138 (M): CB 32.717 32.717 32.730 -0.013 RESID 138 (M): H 8.369 8.369 8.553 -0.184 RESID 139 (S): N 117.507 117.507 118.391 -0.884 RESID 139 (S): HA 4.410 4.410 4.419 -0.009 RESID 139 (S): C 174.483 174.483 175.423 -0.940 RESID 139 (S): CA 58.694 58.694 61.043 -2.349 RESID 139 (S): CB 63.743 63.743 64.228 -0.485 RESID 139 (S): H 8.448 8.448 8.783 -0.335 RESID 140 (L): N 124.863 124.863 119.585 5.278 RESID 140 (L): HA 4.417 4.417 4.733 -0.316 RESID 140 (L): C 176.300 176.300 175.339 0.961 RESID 140 (L): CA 55.087 55.087 54.042 1.045 RESID 140 (L): CB 42.337 42.337 41.119 1.218 RESID 140 (L): H 8.322 8.322 8.068 0.254 N HA C CA CB H RESID 3 (A): -1.290 -0.122 0.365 0.978 -0.836 -0.001 RESID 4 (I): -1.123 0.240 0.549 -1.252 0.161 0.277 RESID 5 (L): -1.502 -0.049 -0.207 1.047 -0.302 0.069 RESID 6 (A): -2.384 -0.069 0.422 0.695 0.955 -0.358 RESID 7 (T): -5.855 0.187 0.345 -2.394 0.580 -0.562 RESID 8 (M): 7.620 -0.013 2.067 0.547 -1.325 0.910 RESID 9 (N): -0.577 -0.223 0.907 0.008 -0.615 -0.068 RESID 10 (V): -1.622 -0.261 0.029 -0.175 1.441 0.123 RESID 11 (P): ----- -0.100 -0.525 0.334 -0.570 ----- RESID 12 (A): 1.168 0.313 0.916 -0.509 2.128 0.617 RESID 13 (G): -1.599 ----- -0.977 1.021 ----- -0.305 RESID 14 (P): ----- -0.228 1.240 1.342 -1.029 ----- RESID 15 (A): 1.410 -0.083 0.606 1.400 0.572 0.262 RESID 16 (G): -3.400 ----- -0.133 -0.405 ----- -0.071 RESID 17 (G): 0.619 ----- 1.439 0.633 ----- 0.300 RESID 18 (Q): -3.354 -0.214 1.685 -0.240 -1.158 -0.306 RESID 19 (Q): -4.819 -0.294 1.618 0.168 -1.982 -0.061 RESID 20 (V): 0.972 0.285 0.701 -0.204 1.049 -0.101 RESID 21 (D): 0.418 -0.033 0.252 -0.359 0.145 0.122 RESID 22 (L): 1.471 -0.022 0.210 -0.284 1.191 0.796 RESID 23 (A): 0.493 -0.201 -1.021 -0.389 -0.325 0.177 RESID 24 (S): -1.926 -0.099 -1.302 -1.041 -0.210 -0.086 RESID 25 (V): -3.176 0.350 -0.178 -1.111 1.630 -0.183 RESID 26 (L): 0.037 -0.174 -1.654 -0.601 -1.998 0.238 RESID 27 (T): -5.001 -0.227 -0.185 0.463 -0.170 -1.374 RESID 28 (P): ----- -0.173 -0.741 0.631 0.497 ----- RESID 29 (E): -0.296 -0.178 1.287 1.343 0.407 -0.165 RESID 30 (I): -0.053 -0.116 -0.389 -0.064 0.079 -0.316 RESID 31 (M): -5.518 0.346 0.776 -0.957 -0.077 0.430 RESID 32 (A): 0.033 -0.067 -1.302 0.961 -0.241 0.456 RESID 33 (P): ----- -0.001 0.620 0.348 -0.106 ----- RESID 34 (I): -1.429 0.105 -1.002 -0.106 1.016 -0.644 RESID 35 (L): -4.383 -0.341 -0.666 -0.071 0.845 -0.102 RESID 36 (A): -2.752 -0.269 -0.439 0.035 -0.554 0.039 RESID 37 (N): 1.367 -0.115 -0.571 2.416 1.326 -0.470 RESID 38 (A): -0.527 -0.227 0.743 0.597 0.278 0.221 RESID 39 (D): 0.332 0.094 0.763 0.162 -0.436 -0.164 RESID 40 (V): 5.748 -0.497 1.066 1.750 -0.145 0.917 RESID 41 (Q): -3.084 -0.261 0.108 1.730 -1.511 0.925 RESID 42 (E): -2.064 -0.019 -0.136 0.565 0.370 -0.617 RESID 43 (R): -1.043 0.028 -0.899 -0.945 -0.323 -0.077 RESID 44 (L): -1.731 0.047 -1.404 0.006 -0.228 0.066 RESID 45 (L): -2.472 0.045 -0.886 -0.750 1.186 -0.662 RESID 46 (P): ----- 0.094 0.218 0.636 0.016 ----- RESID 47 (Y): 1.398 -0.210 -0.621 0.197 -0.534 0.419 RESID 48 (L): 0.328 0.180 0.101 0.481 0.642 0.312 RESID 49 (P): ----- 0.006 0.250 -0.834 0.202 ----- RESID 50 (S): -4.238 -0.547 -0.157 -0.116 0.679 -0.129 RESID 51 (G): -0.987 ----- 0.088 0.238 ----- -0.469 RESID 52 (E): -0.049 -0.208 0.306 0.578 -1.624 -0.184 RESID 53 (S): 0.049 0.048 0.285 0.371 0.833 0.066 RESID 54 (L): 1.035 -0.126 -0.021 -0.182 -0.345 0.290 RESID 55 (P): ----- -0.044 -0.608 -0.231 -0.590 ----- RESID 56 (Q): -1.593 0.124 0.718 -0.117 2.064 0.042 RESID 57 (T): -1.009 0.153 -0.310 0.061 0.458 0.061 RESID 58 (A): -1.078 -0.093 0.321 -0.104 -0.636 0.168 RESID 59 (D): -0.894 -0.056 -0.917 -0.495 0.704 -0.200 RESID 60 (E): -0.920 -0.031 0.719 0.777 1.515 0.161 RESID 61 (I): -0.506 -0.038 -2.326 -1.145 -0.396 0.099 RESID 62 (Q): 0.305 -0.162 -0.071 0.649 1.506 0.235 RESID 63 (N): -3.975 0.105 -0.673 -0.941 0.709 0.653 RESID 64 (T): -2.749 0.284 -0.444 -2.387 0.609 -0.326 RESID 65 (L): -1.902 -0.328 1.702 2.039 1.574 -0.356 RESID 68 (P): ----- -0.117 1.025 0.076 -0.439 ----- RESID 69 (Q): 0.080 -0.055 1.008 -0.171 1.432 -1.197 RESID 70 (F): 1.991 0.016 -0.220 0.862 0.168 0.907 RESID 71 (Q): -0.244 0.084 0.815 0.148 -0.788 -0.178 RESID 72 (Q): 0.408 0.150 0.499 0.317 0.098 0.230 RESID 73 (A): 1.620 0.002 -0.095 0.584 -1.677 -0.094 RESID 74 (L): -0.590 -0.209 1.377 1.396 0.042 0.163 RESID 75 (G): 0.955 ----- 1.198 -0.236 ----- 0.053 RESID 76 (M): 2.337 -0.205 -0.730 0.585 1.495 -0.124 RESID 77 (F): -2.987 -0.252 -1.279 -0.301 -0.073 0.249 RESID 78 (S): -0.752 -0.387 -1.015 -0.167 -0.118 0.335 RESID 79 (A): 0.307 0.032 1.325 0.035 -0.530 -0.773 RESID 80 (A): 0.169 0.238 1.516 -0.167 -0.083 -0.130 RESID 81 (L): 2.316 -0.049 1.918 -0.182 -0.346 0.892 RESID 82 (A): 1.650 0.297 -1.740 -0.503 0.058 -0.087 RESID 83 (S): -3.136 0.240 0.131 -0.022 1.570 -0.512 RESID 84 (G): 0.824 ----- 0.167 0.319 ----- 0.000 RESID 85 (Q): -3.620 0.095 0.545 -0.818 0.597 0.158 RESID 86 (L): -3.800 0.006 0.880 0.980 0.295 0.685 RESID 87 (G): -1.610 ----- -0.141 1.697 ----- 0.202 RESID 88 (P): ----- 0.150 -0.584 -0.278 1.026 ----- RESID 89 (L): -2.488 0.242 -0.349 -1.553 1.621 -0.534 RESID 90 (M): -3.834 0.298 -0.363 -0.161 0.253 -0.198 RESID 91 (C): -1.082 0.167 -0.819 -1.616 -0.866 0.342 RESID 92 (Q): -1.827 0.234 -0.044 -0.548 0.980 -0.292 RESID 93 (F): -1.517 0.113 -0.355 1.203 0.983 0.213 RESID 94 (G): 1.119 ----- -0.222 1.064 ----- 0.746 RESID 95 (L): -3.653 -0.070 -1.516 -0.062 -1.418 0.466 RESID 96 (P): ----- 0.151 0.228 -0.628 -0.027 ----- RESID 97 (A): 1.323 -0.022 1.091 0.740 -0.881 0.473 RESID 98 (E): -3.262 0.070 1.567 0.175 0.615 1.002 RESID 99 (A): -0.320 -0.172 -1.207 -0.055 0.199 -0.227 RESID 100 (V): 1.049 -0.474 0.804 1.690 -0.399 -0.926 RESID 101 (E): -1.123 0.182 0.382 -0.021 -0.046 0.201 RESID 102 (A): -1.126 0.138 0.469 0.085 -0.005 -0.407 RESID 103 (A): -1.349 0.104 1.133 -0.265 -0.202 0.171 RESID 104 (N): 4.350 0.075 -0.187 0.465 -0.594 0.337 RESID 105 (K): -0.106 0.058 -0.608 0.763 0.957 -0.255 RESID 106 (G): -0.289 ----- -0.605 1.090 ----- -0.222 RESID 107 (D): -2.534 -0.235 -1.544 -0.552 0.209 -0.563 RESID 108 (V): 2.192 -0.599 0.089 0.917 0.248 -0.168 RESID 109 (E): -1.700 -0.225 0.549 1.209 0.881 0.296 RESID 110 (A): -0.651 -0.020 0.994 -0.603 0.107 -0.841 RESID 111 (F): 2.024 -0.287 -1.203 1.437 0.504 0.619 RESID 112 (A): -0.862 -0.047 0.254 0.171 0.113 0.305 RESID 113 (K): -2.287 -0.030 0.246 0.083 -0.300 -0.119 RESID 114 (A): -1.560 0.115 0.423 -1.075 0.230 -0.400 RESID 115 (M): -4.291 0.517 0.273 -4.410 -2.927 -0.518 RESID 116 (Q): 3.384 0.094 -1.519 -0.421 1.223 0.003 RESID 117 (N): 0.777 0.062 -1.007 -1.415 -0.396 0.014 RESID 118 (N): 1.497 -0.082 -0.046 -0.954 -1.117 0.032 RESID 119 (A): 1.460 -0.164 2.378 -0.027 -0.808 -0.289 RESID 120 (K): -1.906 -0.141 0.014 0.356 0.636 -0.077 RESID 121 (P): ----- -0.285 0.384 0.241 0.129 ----- RESID 122 (E): 1.813 0.076 -0.112 -1.349 1.075 0.165 RESID 123 (Q): 2.702 0.022 0.249 0.493 1.701 0.234 RESID 124 (K): -3.678 -0.145 0.733 1.062 1.019 0.072 RESID 125 (E): 0.336 -0.182 1.027 -0.179 -0.712 0.204 RESID 126 (G): -4.424 ----- 0.343 0.176 ----- 0.164 RESID 127 (D): -0.851 0.134 0.738 -0.229 0.149 -0.105 RESID 128 (T): -7.300 -0.299 0.282 0.583 0.370 -0.071 RESID 129 (K): -0.897 -0.053 0.547 0.114 -0.188 -0.143 RESID 130 (D): 1.857 -0.101 -0.167 -0.056 -0.352 0.530 RESID 131 (K): -2.157 0.076 -0.086 -1.075 -0.102 -0.296 RESID 132 (K): 3.485 -0.051 2.022 0.901 -1.560 0.653 RESID 133 (D): -1.179 -0.211 0.269 0.959 -1.045 -0.146 RESID 134 (E): -1.488 -0.020 0.472 0.767 1.766 -0.355 RESID 135 (E): 1.406 0.090 -0.276 -0.702 -0.100 0.442 RESID 136 (E): 1.497 0.015 0.521 0.075 0.921 0.058 RESID 137 (D): -4.042 -0.090 -0.032 0.211 -0.910 0.068 RESID 138 (M): 0.754 -0.288 1.049 0.773 -0.013 -0.184 RESID 139 (S): -0.884 -0.009 -0.940 -2.349 -0.485 -0.335 RESID 140 (L): 5.278 -0.316 0.961 1.045 1.218 0.254 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 125 Average Difference: 0.708 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 147 Average Difference: 0.008 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 137 Average Difference: -0.125 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 137 Average Difference: -0.066 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 127 Average Difference: -0.126 +/- 0.920 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 125 Average Difference: -0.018 +/- 0.425 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 5.084 -0.323 RESID 2 (N): C 174.709 174.709 174.463 0.246 RESID 2 (N): CA 53.175 53.175 52.654 0.521 RESID 2 (N): CB 38.867 38.867 39.184 -0.317 RESID 3 (A): N 124.754 124.754 121.275 3.479 RESID 3 (A): HA 4.324 4.324 4.154 0.170 RESID 3 (A): C 177.470 177.470 177.177 0.293 RESID 3 (A): CA 52.663 52.663 52.955 -0.292 RESID 3 (A): CB 19.151 19.151 17.981 1.170 RESID 3 (A): H 8.386 8.386 8.600 -0.214 RESID 4 (I): N 120.292 120.292 120.346 -0.054 RESID 4 (I): HA 4.113 4.113 4.162 -0.049 RESID 4 (I): C 176.178 176.178 175.271 0.907 RESID 4 (I): CA 61.180 61.180 61.210 -0.030 RESID 4 (I): CB 38.334 38.334 36.290 2.044 RESID 4 (I): H 8.148 8.148 8.125 0.023 RESID 5 (L): N 126.295 126.295 128.242 -1.947 RESID 5 (L): HA 4.383 4.383 4.647 -0.264 RESID 5 (L): C 176.963 176.963 175.741 1.222 RESID 5 (L): CA 55.147 55.147 54.089 1.058 RESID 5 (L): CB 42.287 42.287 42.173 0.113 RESID 5 (L): H 8.244 8.244 7.849 0.395 RESID 6 (A): N 124.823 124.823 129.848 -5.025 RESID 6 (A): HA 4.375 4.375 4.673 -0.298 RESID 6 (A): C 177.810 177.810 176.618 1.192 RESID 6 (A): CA 52.604 52.604 52.278 0.326 RESID 6 (A): CB 19.279 19.279 19.695 -0.416 RESID 6 (A): H 8.292 8.292 8.479 -0.187 RESID 7 (T): N 112.380 112.380 116.807 -4.427 RESID 7 (T): HA 4.326 4.326 4.348 -0.022 RESID 7 (T): C 174.508 174.508 176.011 -1.503 RESID 7 (T): CA 61.742 61.742 61.976 -0.234 RESID 7 (T): CB 69.804 69.804 69.592 0.212 RESID 7 (T): H 8.009 8.009 8.405 -0.396 RESID 8 (M): N 122.058 122.058 115.676 6.382 RESID 8 (M): HA 4.529 4.529 4.100 0.429 RESID 8 (M): C 175.564 175.564 174.511 1.053 RESID 8 (M): CA 55.501 55.501 56.381 -0.880 RESID 8 (M): CB 33.045 33.045 30.482 2.563 RESID 8 (M): H 8.274 8.274 7.958 0.316 RESID 9 (N): N 120.173 120.173 118.818 1.355 RESID 9 (N): HA 4.723 4.723 4.715 0.008 RESID 9 (N): C 174.505 174.505 174.053 0.452 RESID 9 (N): CA 53.376 53.376 53.391 -0.015 RESID 9 (N): CB 38.973 38.973 37.934 1.038 RESID 9 (N): H 8.463 8.463 8.160 0.303 RESID 10 (V): N 121.649 121.649 125.215 -3.566 RESID 10 (V): HA 4.427 4.427 4.616 -0.189 RESID 10 (V): C 174.237 174.237 174.209 0.028 RESID 10 (V): CA 59.809 59.809 59.708 0.101 RESID 10 (V): CB 32.642 32.642 33.554 -0.912 RESID 10 (V): H 8.124 8.124 8.239 -0.115 RESID 11 (P): HA 4.411 4.411 4.782 -0.371 RESID 11 (P): C 176.429 176.429 175.873 0.556 RESID 11 (P): CA 63.129 63.129 62.140 0.989 RESID 11 (P): CB 32.099 32.099 33.456 -1.357 RESID 12 (A): N 124.526 124.526 123.180 1.346 RESID 12 (A): HA 4.364 4.364 4.438 -0.074 RESID 12 (A): C 177.884 177.884 177.248 0.636 RESID 12 (A): CA 52.258 52.258 51.454 0.804 RESID 12 (A): CB 19.434 19.434 17.915 1.519 RESID 12 (A): H 8.416 8.416 8.448 -0.032 RESID 13 (G): N 108.168 108.168 110.427 -2.259 RESID 13 (G): C 171.855 171.855 172.682 -0.827 RESID 13 (G): CA 44.542 44.542 43.670 0.872 RESID 13 (G): H 8.207 8.207 7.887 0.320 RESID 14 (P): HA 4.424 4.424 4.434 -0.010 RESID 14 (P): C 177.176 177.176 175.558 1.618 RESID 14 (P): CA 63.197 63.197 62.637 0.560 RESID 14 (P): CB 32.086 32.086 30.941 1.145 RESID 15 (A): N 124.413 124.413 124.985 -0.572 RESID 15 (A): HA 4.350 4.350 4.467 -0.117 RESID 15 (A): C 178.388 178.388 176.180 2.208 RESID 15 (A): CA 52.684 52.684 51.813 0.871 RESID 15 (A): CB 19.033 19.033 21.590 -2.557 RESID 15 (A): H 8.519 8.519 7.802 0.717 RESID 16 (G): N 108.200 108.200 106.534 1.666 RESID 16 (G): C 174.753 174.753 174.543 0.210 RESID 16 (G): CA 45.374 45.374 44.873 0.501 RESID 16 (G): H 8.379 8.379 9.338 -0.959 RESID 17 (G): N 108.480 108.480 108.176 0.304 RESID 17 (G): C 174.065 174.065 173.876 0.189 RESID 17 (G): CA 45.173 45.173 44.938 0.235 RESID 17 (G): H 8.248 8.248 8.772 -0.524 RESID 18 (Q): N 119.688 119.688 118.263 1.425 RESID 18 (Q): HA 4.340 4.340 4.540 -0.200 RESID 18 (Q): C 175.834 175.834 174.399 1.435 RESID 18 (Q): CA 55.815 55.815 54.911 0.904 RESID 18 (Q): CB 29.330 29.330 31.114 -1.784 RESID 18 (Q): H 8.312 8.312 7.677 0.635 RESID 19 (Q): N 122.017 122.017 119.909 2.108 RESID 19 (Q): HA 4.375 4.375 3.979 0.396 RESID 19 (Q): C 175.785 175.785 174.518 1.267 RESID 19 (Q): CA 55.805 55.805 56.635 -0.830 RESID 19 (Q): CB 29.620 29.620 28.147 1.473 RESID 19 (Q): H 8.523 8.523 8.790 -0.267 RESID 20 (V): N 122.351 122.351 116.581 5.770 RESID 20 (V): HA 4.018 4.018 3.827 0.191 RESID 20 (V): C 175.086 175.086 175.231 -0.145 RESID 20 (V): CA 62.307 62.307 62.588 -0.281 RESID 20 (V): CB 33.216 33.216 31.888 1.328 RESID 20 (V): H 8.348 8.348 7.869 0.479 RESID 21 (D): N 125.283 125.283 123.700 1.583 RESID 21 (D): HA 4.726 4.726 4.593 0.133 RESID 21 (D): C 177.381 177.381 177.455 -0.074 RESID 21 (D): CA 53.302 53.302 54.249 -0.947 RESID 21 (D): CB 40.855 40.855 41.029 -0.174 RESID 21 (D): H 8.544 8.544 8.405 0.139 RESID 22 (L): N 126.531 126.531 125.253 1.278 RESID 22 (L): HA 4.066 4.066 4.067 -0.001 RESID 22 (L): C 178.265 178.265 178.020 0.245 RESID 22 (L): CA 57.590 57.590 57.877 -0.286 RESID 22 (L): CB 42.148 42.148 40.642 1.506 RESID 22 (L): H 8.787 8.787 8.054 0.733 RESID 23 (A): N 120.452 120.452 120.758 -0.306 RESID 23 (A): HA 4.194 4.194 4.719 -0.525 RESID 23 (A): C 178.142 178.142 179.434 -1.292 RESID 23 (A): CA 54.124 54.124 54.525 -0.401 RESID 23 (A): CB 18.156 18.156 18.761 -0.605 RESID 23 (A): H 8.513 8.513 7.970 0.543 RESID 24 (S): N 111.063 111.063 113.981 -2.918 RESID 24 (S): HA 4.339 4.339 4.365 -0.026 RESID 24 (S): C 174.286 174.286 176.085 -1.799 RESID 24 (S): CA 60.101 60.101 60.898 -0.797 RESID 24 (S): CB 63.638 63.638 63.700 -0.062 RESID 24 (S): H 7.760 7.760 8.198 -0.438 RESID 25 (V): N 117.027 117.027 120.682 -3.655 RESID 25 (V): HA 4.326 4.326 4.084 0.242 RESID 25 (V): C 175.146 175.146 175.705 -0.559 RESID 25 (V): CA 62.787 62.787 63.959 -1.172 RESID 25 (V): CB 34.183 34.183 32.795 1.388 RESID 25 (V): H 7.313 7.313 7.576 -0.263 RESID 26 (L): N 121.654 121.654 120.940 0.714 RESID 26 (L): HA 4.463 4.463 4.635 -0.172 RESID 26 (L): C 173.820 173.820 175.347 -1.527 RESID 26 (L): CA 52.806 52.806 53.479 -0.673 RESID 26 (L): CB 39.543 39.543 42.000 -2.457 RESID 26 (L): H 8.334 8.334 8.080 0.254 RESID 27 (T): N 108.991 108.991 114.436 -5.445 RESID 27 (T): HA 4.633 4.633 4.861 -0.228 RESID 27 (T): C 173.967 173.967 174.346 -0.379 RESID 27 (T): CA 59.363 59.363 58.794 0.569 RESID 27 (T): CB 68.558 68.558 68.900 -0.342 RESID 27 (T): H 6.617 6.617 8.267 -1.650 RESID 28 (P): HA 3.716 3.716 3.647 0.069 RESID 28 (P): C 177.534 177.534 178.042 -0.508 RESID 28 (P): CA 66.107 66.107 65.048 1.059 RESID 28 (P): CB 31.698 31.698 31.188 0.510 RESID 29 (E): N 114.505 114.505 115.751 -1.246 RESID 29 (E): HA 3.848 3.848 4.172 -0.324 RESID 29 (E): C 178.609 178.609 177.977 0.632 RESID 29 (E): CA 59.848 59.848 58.744 1.104 RESID 29 (E): CB 29.137 29.137 28.636 0.501 RESID 29 (E): H 8.330 8.330 8.621 -0.291 RESID 30 (I): N 118.615 118.615 119.033 -0.418 RESID 30 (I): HA 3.818 3.818 3.903 -0.085 RESID 30 (I): C 177.209 177.209 177.485 -0.276 RESID 30 (I): CA 63.237 63.237 63.758 -0.521 RESID 30 (I): CB 38.696 38.696 38.441 0.255 RESID 30 (I): H 7.257 7.257 7.581 -0.324 RESID 31 (M): N 111.899 111.899 117.073 -5.174 RESID 31 (M): HA 4.534 4.534 4.210 0.324 RESID 31 (M): C 178.584 178.584 177.793 0.791 RESID 31 (M): CA 53.801 53.801 54.634 -0.833 RESID 31 (M): CB 30.620 30.620 30.501 0.119 RESID 31 (M): H 8.206 8.206 7.392 0.814 RESID 32 (A): N 124.526 124.526 124.588 -0.062 RESID 32 (A): HA 4.092 4.092 4.190 -0.098 RESID 32 (A): C 175.174 175.174 176.414 -1.240 RESID 32 (A): CA 57.902 57.902 56.909 0.993 RESID 32 (A): CB 15.909 15.909 16.131 -0.222 RESID 32 (A): H 8.416 8.416 7.866 0.550 RESID 33 (P): HA 4.293 4.293 4.314 -0.021 RESID 33 (P): C 178.002 178.002 177.134 0.868 RESID 33 (P): CA 65.300 65.300 65.075 0.225 RESID 33 (P): CB 31.202 31.202 31.333 -0.131 RESID 34 (I): N 116.007 116.007 117.730 -1.723 RESID 34 (I): HA 3.098 3.098 2.948 0.150 RESID 34 (I): C 176.914 176.914 177.929 -1.015 RESID 34 (I): CA 64.231 64.231 64.486 -0.255 RESID 34 (I): CB 38.638 38.638 37.698 0.940 RESID 34 (I): H 6.426 6.426 7.111 -0.685 RESID 35 (L): N 113.851 113.851 118.757 -4.906 RESID 35 (L): HA 3.908 3.908 4.275 -0.367 RESID 35 (L): C 176.865 176.865 177.658 -0.793 RESID 35 (L): CA 56.152 56.152 56.272 -0.120 RESID 35 (L): CB 42.046 42.046 41.315 0.731 RESID 35 (L): H 8.135 8.135 8.197 -0.062 RESID 36 (A): N 115.531 115.531 118.734 -3.203 RESID 36 (A): HA 4.010 4.010 4.405 -0.395 RESID 36 (A): C 176.497 176.497 177.156 -0.659 RESID 36 (A): CA 52.308 52.308 52.505 -0.197 RESID 36 (A): CB 19.114 19.114 19.331 -0.217 RESID 36 (A): H 7.340 7.340 7.313 0.027 RESID 37 (N): N 119.135 119.135 118.121 1.014 RESID 37 (N): HA 4.594 4.594 4.810 -0.216 RESID 37 (N): C 175.613 175.613 175.643 -0.030 RESID 37 (N): CA 54.564 54.564 52.117 2.447 RESID 37 (N): CB 40.740 40.740 39.693 1.047 RESID 37 (N): H 7.208 7.208 7.634 -0.426 RESID 38 (A): N 130.194 130.194 129.593 0.601 RESID 38 (A): HA 3.989 3.989 4.222 -0.233 RESID 38 (A): C 179.714 179.714 178.510 1.204 RESID 38 (A): CA 55.721 55.721 54.563 1.158 RESID 38 (A): CB 18.879 18.879 18.787 0.092 RESID 38 (A): H 9.169 9.169 8.913 0.256 RESID 39 (D): N 118.429 118.429 118.823 -0.394 RESID 39 (D): HA 4.529 4.529 4.416 0.113 RESID 39 (D): C 179.223 179.223 177.996 1.227 RESID 39 (D): CA 57.618 57.618 57.229 0.389 RESID 39 (D): CB 40.536 40.536 40.987 -0.451 RESID 39 (D): H 7.875 7.875 7.999 -0.124 RESID 40 (V): N 122.487 122.487 115.893 6.594 RESID 40 (V): HA 3.400 3.400 3.735 -0.335 RESID 40 (V): C 178.560 178.560 177.729 0.831 RESID 40 (V): CA 67.110 67.110 65.468 1.642 RESID 40 (V): CB 31.550 31.550 31.858 -0.308 RESID 40 (V): H 8.553 8.553 7.498 1.055 RESID 41 (Q): N 117.346 117.346 119.615 -2.269 RESID 41 (Q): HA 3.679 3.679 3.964 -0.285 RESID 41 (Q): C 178.609 178.609 178.411 0.198 RESID 41 (Q): CA 61.220 61.220 59.233 1.987 RESID 41 (Q): CB 26.851 26.851 28.289 -1.438 RESID 41 (Q): H 8.682 8.682 7.840 0.842 RESID 42 (E): N 117.437 117.437 119.738 -2.301 RESID 42 (E): HA 4.058 4.058 4.089 -0.031 RESID 42 (E): C 178.683 178.683 178.733 -0.050 RESID 42 (E): CA 59.653 59.653 59.116 0.537 RESID 42 (E): CB 29.668 29.668 29.544 0.124 RESID 42 (E): H 7.746 7.746 7.896 -0.150 RESID 43 (R): N 115.123 115.123 116.738 -1.615 RESID 43 (R): HA 4.226 4.226 4.226 0.000 RESID 43 (R): C 176.890 176.890 178.214 -1.324 RESID 43 (R): CA 56.570 56.570 57.911 -1.341 RESID 43 (R): CB 30.047 30.047 30.314 -0.267 RESID 43 (R): H 7.431 7.431 7.592 -0.161 RESID 44 (L): N 117.235 117.235 119.105 -1.870 RESID 44 (L): HA 4.442 4.442 4.375 0.067 RESID 44 (L): C 177.528 177.528 179.017 -1.489 RESID 44 (L): CA 56.133 56.133 56.321 -0.188 RESID 44 (L): CB 41.713 41.713 41.971 -0.258 RESID 44 (L): H 7.838 7.838 7.840 -0.002 RESID 45 (L): N 118.929 118.929 121.255 -2.326 RESID 45 (L): HA 4.111 4.111 4.086 0.025 RESID 45 (L): C 175.956 175.956 177.027 -1.071 RESID 45 (L): CA 59.561 59.561 60.179 -0.618 RESID 45 (L): CB 40.081 40.081 39.013 1.068 RESID 45 (L): H 7.371 7.371 7.996 -0.625 RESID 46 (P): HA 4.218 4.218 4.118 0.100 RESID 46 (P): C 176.530 176.530 176.681 -0.151 RESID 46 (P): CA 65.055 65.055 64.485 0.570 RESID 46 (P): CB 30.885 30.885 31.126 -0.241 RESID 47 (Y): N 114.451 114.451 114.261 0.190 RESID 47 (Y): HA 4.403 4.403 4.587 -0.184 RESID 47 (Y): C 174.974 174.974 175.742 -0.768 RESID 47 (Y): CA 57.284 57.284 57.277 0.007 RESID 47 (Y): CB 38.288 38.288 38.590 -0.302 RESID 47 (Y): H 7.901 7.901 7.402 0.499 RESID 48 (L): N 124.290 124.290 125.182 -0.892 RESID 48 (L): HA 4.643 4.643 4.384 0.259 RESID 48 (L): C 175.097 175.097 175.269 -0.172 RESID 48 (L): CA 53.350 53.350 52.857 0.493 RESID 48 (L): CB 43.576 43.576 41.442 2.134 RESID 48 (L): H 7.524 7.524 7.208 0.316 RESID 49 (P): HA 4.412 4.412 4.576 -0.164 RESID 49 (P): C 176.351 176.351 176.225 0.126 RESID 49 (P): CA 62.669 62.669 62.069 0.600 RESID 49 (P): CB 32.153 32.153 32.592 -0.439 RESID 50 (S): N 115.906 115.906 118.020 -2.114 RESID 50 (S): HA 4.200 4.200 4.157 0.043 RESID 50 (S): C 176.030 176.030 175.516 0.514 RESID 50 (S): CA 59.744 59.744 60.781 -1.037 RESID 50 (S): CB 63.201 63.201 62.637 0.564 RESID 50 (S): H 8.388 8.388 8.491 -0.103 RESID 51 (G): N 113.882 113.882 114.593 -0.711 RESID 51 (G): C 174.139 174.139 174.530 -0.391 RESID 51 (G): CA 45.354 45.354 44.909 0.445 RESID 51 (G): H 8.752 8.752 8.780 -0.028 RESID 52 (E): N 119.796 119.796 121.145 -1.349 RESID 52 (E): HA 4.580 4.580 4.596 -0.016 RESID 52 (E): C 175.171 175.171 175.517 -0.346 RESID 52 (E): CA 55.387 55.387 55.893 -0.506 RESID 52 (E): CB 31.070 31.070 30.563 0.507 RESID 52 (E): H 7.778 7.778 7.907 -0.129 RESID 53 (S): N 114.056 114.056 115.477 -1.421 RESID 53 (S): HA 4.690 4.690 4.643 0.047 RESID 53 (S): C 173.451 173.451 173.307 0.144 RESID 53 (S): CA 57.553 57.553 57.425 0.128 RESID 53 (S): CB 65.558 65.558 64.404 1.154 RESID 53 (S): H 8.476 8.476 8.321 0.155 RESID 54 (L): N 123.576 123.576 123.226 0.350 RESID 54 (L): HA 4.688 4.688 4.766 -0.078 RESID 54 (L): C 174.999 174.999 174.665 0.334 RESID 54 (L): CA 52.525 52.525 52.247 0.278 RESID 54 (L): CB 42.576 42.576 43.860 -1.284 RESID 54 (L): H 8.640 8.640 8.410 0.230 RESID 55 (P): HA 4.516 4.516 4.554 -0.038 RESID 55 (P): C 175.771 175.771 176.529 -0.758 RESID 55 (P): CA 62.600 62.600 62.508 0.091 RESID 55 (P): CB 32.288 32.288 32.610 -0.322 RESID 56 (Q): N 117.006 117.006 120.822 -3.816 RESID 56 (Q): HA 4.459 4.459 4.258 0.201 RESID 56 (Q): C 176.325 176.325 176.984 -0.659 RESID 56 (Q): CA 56.637 56.637 57.958 -1.321 RESID 56 (Q): CB 31.129 31.129 29.668 1.461 RESID 56 (Q): H 8.720 8.720 8.648 0.072 RESID 57 (T): N 107.255 107.255 108.738 -1.483 RESID 57 (T): HA 4.735 4.735 4.729 0.006 RESID 57 (T): C 174.409 174.409 175.355 -0.946 RESID 57 (T): CA 59.681 59.681 59.059 0.622 RESID 57 (T): CB 72.075 72.075 71.392 0.683 RESID 57 (T): H 7.515 7.515 8.662 -1.147 RESID 58 (A): N 125.331 125.331 125.705 -0.374 RESID 58 (A): HA 3.951 3.951 3.942 0.009 RESID 58 (A): C 179.346 179.346 179.303 0.043 RESID 58 (A): CA 54.853 54.853 55.185 -0.332 RESID 58 (A): CB 17.836 17.836 17.868 -0.032 RESID 58 (A): H 8.976 8.976 8.926 0.050 RESID 59 (D): N 116.879 116.879 117.461 -0.582 RESID 59 (D): HA 4.315 4.315 4.325 -0.010 RESID 59 (D): C 177.921 177.921 178.904 -0.983 RESID 59 (D): CA 57.133 57.133 57.938 -0.805 RESID 59 (D): CB 41.049 41.049 40.352 0.697 RESID 59 (D): H 8.484 8.484 8.820 -0.336 RESID 60 (E): N 118.157 118.157 119.672 -1.515 RESID 60 (E): HA 4.146 4.146 4.097 0.049 RESID 60 (E): C 179.567 179.567 179.145 0.422 RESID 60 (E): CA 58.737 58.737 58.911 -0.174 RESID 60 (E): CB 30.733 30.733 29.687 1.046 RESID 60 (E): H 7.737 7.737 7.510 0.227 RESID 61 (I): N 120.988 120.988 120.925 0.063 RESID 61 (I): HA 3.654 3.654 3.652 0.002 RESID 61 (I): C 175.907 175.907 178.456 -2.549 RESID 61 (I): CA 64.350 64.350 65.389 -1.039 RESID 61 (I): CB 37.263 37.263 37.627 -0.364 RESID 61 (I): H 7.948 7.948 8.375 -0.427 RESID 62 (Q): N 116.321 116.321 116.628 -0.307 RESID 62 (Q): HA 3.886 3.886 4.026 -0.140 RESID 62 (Q): C 177.135 177.135 177.269 -0.134 RESID 62 (Q): CA 58.441 58.441 58.033 0.408 RESID 62 (Q): CB 29.241 29.241 28.281 0.960 RESID 62 (Q): H 8.062 8.062 8.223 -0.161 RESID 63 (N): N 113.530 113.530 116.324 -2.794 RESID 63 (N): HA 4.837 4.837 4.661 0.176 RESID 63 (N): C 176.423 176.423 177.288 -0.865 RESID 63 (N): CA 54.726 54.726 55.453 -0.727 RESID 63 (N): CB 40.231 40.231 39.181 1.050 RESID 63 (N): H 8.157 8.157 7.695 0.462 RESID 64 (T): N 112.828 112.828 116.918 -4.090 RESID 64 (T): HA 4.468 4.468 4.221 0.247 RESID 64 (T): C 174.900 174.900 175.450 -0.550 RESID 64 (T): CA 63.656 63.656 66.544 -2.888 RESID 64 (T): CB 70.069 70.069 69.476 0.593 RESID 64 (T): H 8.052 8.052 8.283 -0.231 RESID 65 (L): N 121.163 121.163 122.302 -1.139 RESID 65 (L): HA 4.452 4.452 4.546 -0.094 RESID 65 (L): C 177.970 177.970 175.864 2.106 RESID 65 (L): CA 55.758 55.758 53.945 1.813 RESID 65 (L): CB 41.971 41.971 40.360 1.611 RESID 65 (L): H 7.658 7.658 7.766 -0.108 RESID 68 (P): HA 4.271 4.271 4.571 -0.300 RESID 68 (P): C 179.697 179.697 179.500 0.197 RESID 68 (P): CA 65.786 65.786 65.724 0.062 RESID 68 (P): CB 31.335 31.335 31.766 -0.431 RESID 69 (Q): N 117.154 117.154 116.823 0.331 RESID 69 (Q): HA 4.195 4.195 4.172 0.023 RESID 69 (Q): C 179.121 179.121 178.285 0.836 RESID 69 (Q): CA 58.598 58.598 58.560 0.038 RESID 69 (Q): CB 29.159 29.159 27.966 1.193 RESID 69 (Q): H 7.567 7.567 8.013 -0.446 RESID 70 (F): N 123.399 123.399 121.513 1.886 RESID 70 (F): HA 4.164 4.164 4.180 -0.016 RESID 70 (F): C 176.816 176.816 177.083 -0.267 RESID 70 (F): CA 61.873 61.873 61.054 0.819 RESID 70 (F): CB 38.765 38.765 39.129 -0.364 RESID 70 (F): H 8.952 8.952 7.596 1.356 RESID 71 (Q): N 117.543 117.543 117.829 -0.286 RESID 71 (Q): HA 3.708 3.708 3.659 0.049 RESID 71 (Q): C 179.444 179.444 178.614 0.830 RESID 71 (Q): CA 59.289 59.289 59.055 0.234 RESID 71 (Q): CB 27.736 27.736 28.451 -0.715 RESID 71 (Q): H 8.548 8.548 8.638 -0.090 RESID 72 (Q): N 119.855 119.855 119.638 0.217 RESID 72 (Q): HA 4.146 4.146 4.025 0.121 RESID 72 (Q): C 178.830 178.830 178.348 0.482 RESID 72 (Q): CA 59.117 59.117 58.808 0.309 RESID 72 (Q): CB 28.608 28.608 28.601 0.007 RESID 72 (Q): H 7.924 7.924 7.876 0.048 RESID 73 (A): N 124.052 124.052 122.542 1.510 RESID 73 (A): HA 4.152 4.152 4.180 -0.028 RESID 73 (A): C 179.616 179.616 179.584 0.032 RESID 73 (A): CA 55.371 55.371 54.761 0.610 RESID 73 (A): CB 16.831 16.831 18.601 -1.770 RESID 73 (A): H 7.947 7.947 8.234 -0.287 RESID 74 (L): N 117.950 117.950 119.037 -1.087 RESID 74 (L): HA 3.833 3.833 4.011 -0.178 RESID 74 (L): C 179.739 179.739 178.555 1.184 RESID 74 (L): CA 57.329 57.329 56.176 1.153 RESID 74 (L): CB 41.286 41.286 41.114 0.172 RESID 74 (L): H 8.414 8.414 8.376 0.038 RESID 75 (G): N 108.874 108.874 107.549 1.325 RESID 75 (G): C 176.939 176.939 175.701 1.238 RESID 75 (G): CA 47.108 47.108 47.385 -0.277 RESID 75 (G): H 8.131 8.131 8.019 0.112 RESID 76 (M): N 122.549 122.549 120.114 2.435 RESID 76 (M): HA 4.009 4.009 4.215 -0.206 RESID 76 (M): C 176.890 176.890 177.588 -0.698 RESID 76 (M): CA 59.240 59.240 58.493 0.747 RESID 76 (M): CB 33.773 33.773 32.267 1.506 RESID 76 (M): H 7.785 7.785 7.582 0.203 RESID 77 (F): N 118.831 118.831 122.617 -3.786 RESID 77 (F): HA 3.748 3.748 4.062 -0.314 RESID 77 (F): C 175.883 175.883 176.859 -0.976 RESID 77 (F): CA 61.756 61.756 62.278 -0.522 RESID 77 (F): CB 39.119 39.119 39.119 0.000 RESID 77 (F): H 8.415 8.415 8.134 0.281 RESID 78 (S): N 114.446 114.446 115.737 -1.291 RESID 78 (S): HA 3.607 3.607 3.989 -0.382 RESID 78 (S): C 175.637 175.637 176.452 -0.815 RESID 78 (S): CA 61.685 61.685 62.484 -0.799 RESID 78 (S): CB 62.908 62.908 62.676 0.232 RESID 78 (S): H 8.789 8.789 8.300 0.489 RESID 79 (A): N 123.856 123.856 123.654 0.202 RESID 79 (A): HA 3.880 3.880 3.880 0.000 RESID 79 (A): C 180.082 180.082 178.824 1.258 RESID 79 (A): CA 54.847 54.847 54.661 0.186 RESID 79 (A): CB 17.305 17.305 17.662 -0.357 RESID 79 (A): H 7.339 7.339 7.908 -0.569 RESID 80 (A): N 120.779 120.779 120.592 0.187 RESID 80 (A): HA 3.889 3.889 3.729 0.160 RESID 80 (A): C 180.696 180.696 179.186 1.510 RESID 80 (A): CA 54.375 54.375 54.461 -0.086 RESID 80 (A): CB 18.152 18.152 18.322 -0.170 RESID 80 (A): H 7.615 7.615 7.597 0.018 RESID 81 (L): N 122.379 122.379 119.974 2.405 RESID 81 (L): HA 3.652 3.652 3.687 -0.035 RESID 81 (L): C 180.942 180.942 178.958 1.984 RESID 81 (L): CA 57.263 57.263 57.400 -0.137 RESID 81 (L): CB 41.313 41.313 41.660 -0.347 RESID 81 (L): H 8.774 8.774 7.882 0.892 RESID 82 (A): N 122.212 122.212 120.283 1.929 RESID 82 (A): HA 4.329 4.329 4.058 0.271 RESID 82 (A): C 178.044 178.044 179.805 -1.761 RESID 82 (A): CA 54.089 54.089 54.618 -0.529 RESID 82 (A): CB 18.152 18.152 18.044 0.108 RESID 82 (A): H 8.244 8.244 8.386 -0.142 RESID 83 (S): N 110.518 110.518 113.757 -3.239 RESID 83 (S): HA 4.447 4.447 4.281 0.166 RESID 83 (S): C 175.760 175.760 175.681 0.079 RESID 83 (S): CA 59.827 59.827 58.637 1.190 RESID 83 (S): CB 64.836 64.836 63.013 1.823 RESID 83 (S): H 7.375 7.375 7.535 -0.160 RESID 84 (G): N 109.085 109.085 108.969 0.116 RESID 84 (G): C 176.374 176.374 176.102 0.272 RESID 84 (G): CA 46.059 46.059 45.855 0.204 RESID 84 (G): H 7.820 7.820 8.036 -0.216 RESID 85 (Q): N 116.221 116.221 119.885 -3.664 RESID 85 (Q): HA 4.237 4.237 4.141 0.096 RESID 85 (Q): C 176.693 176.693 175.797 0.896 RESID 85 (Q): CA 57.123 57.123 57.573 -0.450 RESID 85 (Q): CB 29.627 29.627 28.945 0.682 RESID 85 (Q): H 7.879 7.879 7.756 0.123 RESID 86 (L): N 114.634 114.634 118.853 -4.219 RESID 86 (L): HA 4.436 4.436 4.447 -0.011 RESID 86 (L): C 177.855 177.855 176.628 1.227 RESID 86 (L): CA 54.567 54.567 53.235 1.332 RESID 86 (L): CB 42.206 42.206 41.647 0.559 RESID 86 (L): H 8.193 8.193 7.363 0.830 RESID 87 (G): N 107.332 107.332 109.274 -1.942 RESID 87 (G): C 173.746 173.746 173.806 -0.060 RESID 87 (G): CA 49.321 49.321 47.592 1.729 RESID 87 (G): H 7.674 7.674 7.829 -0.155 RESID 88 (P): HA 4.450 4.450 4.311 0.139 RESID 88 (P): C 177.801 177.801 178.522 -0.721 RESID 88 (P): CA 64.842 64.842 65.120 -0.278 RESID 88 (P): CB 32.188 32.188 31.132 1.056 RESID 89 (L): N 114.355 114.355 117.444 -3.089 RESID 89 (L): HA 4.392 4.392 4.203 0.189 RESID 89 (L): C 178.461 178.461 179.114 -0.653 RESID 89 (L): CA 55.564 55.564 57.386 -1.823 RESID 89 (L): CB 42.794 42.794 41.248 1.546 RESID 89 (L): H 7.515 7.515 8.020 -0.505 RESID 90 (M): N 114.141 114.141 118.639 -4.498 RESID 90 (M): HA 4.957 4.957 4.698 0.259 RESID 90 (M): C 177.381 177.381 178.012 -0.631 RESID 90 (M): CA 55.778 55.778 55.898 -0.120 RESID 90 (M): CB 31.794 31.794 31.118 0.676 RESID 90 (M): H 7.795 7.795 8.097 -0.302 RESID 91 (C): N 116.330 116.330 118.855 -2.525 RESID 91 (C): HA 4.422 4.422 4.236 0.186 RESID 91 (C): C 175.932 175.932 176.937 -1.005 RESID 91 (C): CA 60.075 60.075 61.229 -1.154 RESID 91 (C): CB 27.156 27.156 27.455 -0.299 RESID 91 (C): H 8.027 8.027 7.777 0.250 RESID 92 (Q): N 118.006 118.006 119.660 -1.654 RESID 92 (Q): HA 4.364 4.364 3.993 0.371 RESID 92 (Q): C 175.932 175.932 176.226 -0.294 RESID 92 (Q): CA 56.673 56.673 57.596 -0.923 RESID 92 (Q): CB 28.813 28.813 28.413 0.400 RESID 92 (Q): H 7.385 7.385 7.526 -0.141 RESID 93 (F): N 116.985 116.985 116.705 0.280 RESID 93 (F): HA 4.837 4.837 4.722 0.115 RESID 93 (F): C 175.465 175.465 175.910 -0.445 RESID 93 (F): CA 58.373 58.373 57.314 1.059 RESID 93 (F): CB 40.326 40.326 39.467 0.860 RESID 93 (F): H 7.549 7.549 7.384 0.165 RESID 94 (G): N 110.198 110.198 109.456 0.742 RESID 94 (G): C 174.728 174.728 175.024 -0.296 RESID 94 (G): CA 46.713 46.713 45.681 1.032 RESID 94 (G): H 8.394 8.394 7.471 0.923 RESID 95 (L): N 118.734 118.734 122.202 -3.468 RESID 95 (L): HA 4.481 4.481 4.538 -0.057 RESID 95 (L): C 173.992 173.992 175.416 -1.424 RESID 95 (L): CA 53.115 53.115 53.208 -0.093 RESID 95 (L): CB 40.183 40.183 41.926 -1.743 RESID 95 (L): H 8.007 8.007 7.564 0.443 RESID 96 (P): HA 4.501 4.501 4.322 0.179 RESID 96 (P): C 177.779 177.779 177.670 0.109 RESID 96 (P): CA 62.721 62.721 62.895 -0.173 RESID 96 (P): CB 32.309 32.309 32.171 0.138 RESID 97 (A): N 128.262 128.262 126.112 2.150 RESID 97 (A): HA 4.014 4.014 3.963 0.051 RESID 97 (A): C 180.402 180.402 179.248 1.154 RESID 97 (A): CA 55.863 55.863 54.922 0.941 RESID 97 (A): CB 18.112 18.112 18.812 -0.701 RESID 97 (A): H 9.103 9.103 8.846 0.257 RESID 98 (E): N 116.009 116.009 119.095 -3.086 RESID 98 (E): HA 4.074 4.074 4.041 0.033 RESID 98 (E): C 179.861 179.861 178.329 1.532 RESID 98 (E): CA 59.867 59.867 59.571 0.296 RESID 98 (E): CB 29.281 29.281 28.680 0.601 RESID 98 (E): H 9.711 9.711 8.668 1.043 RESID 99 (A): N 121.813 121.813 122.858 -1.045 RESID 99 (A): HA 4.001 4.001 4.174 -0.173 RESID 99 (A): C 178.535 178.535 179.553 -1.018 RESID 99 (A): CA 54.696 54.696 54.944 -0.248 RESID 99 (A): CB 18.322 18.322 18.079 0.242 RESID 99 (A): H 7.652 7.652 7.904 -0.252 RESID 100 (V): N 120.280 120.280 118.434 1.846 RESID 100 (V): HA 3.396 3.396 3.834 -0.438 RESID 100 (V): C 178.363 178.363 177.767 0.596 RESID 100 (V): CA 67.552 67.552 65.684 1.868 RESID 100 (V): CB 31.645 31.645 31.986 -0.341 RESID 100 (V): H 7.575 7.575 8.659 -1.084 RESID 101 (E): N 119.439 119.439 120.465 -1.026 RESID 101 (E): HA 4.195 4.195 4.072 0.123 RESID 101 (E): C 178.953 178.953 178.587 0.366 RESID 101 (E): CA 59.366 59.366 59.222 0.144 RESID 101 (E): CB 29.160 29.160 29.310 -0.150 RESID 101 (E): H 8.321 8.321 8.192 0.129 RESID 102 (A): N 120.423 120.423 121.762 -1.339 RESID 102 (A): HA 4.245 4.245 4.107 0.138 RESID 102 (A): C 180.156 180.156 179.657 0.499 RESID 102 (A): CA 55.210 55.210 55.149 0.061 RESID 102 (A): CB 18.152 18.152 18.168 -0.016 RESID 102 (A): H 7.558 7.558 8.448 -0.890 RESID 103 (A): N 119.493 119.493 119.570 -0.077 RESID 103 (A): HA 3.903 3.903 3.776 0.127 RESID 103 (A): C 180.328 180.328 178.827 1.501 RESID 103 (A): CA 54.802 54.802 55.022 -0.220 RESID 103 (A): CB 18.123 18.123 18.338 -0.215 RESID 103 (A): H 8.425 8.425 8.446 -0.021 RESID 104 (N): N 119.350 119.350 115.352 3.998 RESID 104 (N): HA 4.583 4.583 4.561 0.022 RESID 104 (N): C 176.792 176.792 177.215 -0.423 RESID 104 (N): CA 56.005 56.005 55.289 0.716 RESID 104 (N): CB 38.334 38.334 38.975 -0.641 RESID 104 (N): H 8.401 8.401 7.844 0.557 RESID 105 (K): N 117.002 117.002 117.973 -0.971 RESID 105 (K): HA 4.360 4.360 4.188 0.172 RESID 105 (K): C 176.718 176.718 177.713 -0.995 RESID 105 (K): CA 56.252 56.252 56.369 -0.117 RESID 105 (K): CB 33.310 33.310 32.621 0.689 RESID 105 (K): H 7.657 7.657 8.249 -0.592 RESID 106 (G): N 108.960 108.960 108.388 0.572 RESID 106 (G): C 173.034 173.034 173.545 -0.511 RESID 106 (G): CA 46.114 46.114 45.170 0.944 RESID 106 (G): H 7.737 7.737 7.868 -0.131 RESID 107 (D): N 118.849 118.849 120.650 -1.801 RESID 107 (D): HA 4.749 4.749 4.977 -0.228 RESID 107 (D): C 175.318 175.318 176.299 -0.981 RESID 107 (D): CA 52.259 52.259 52.600 -0.341 RESID 107 (D): CB 42.032 42.032 41.969 0.062 RESID 107 (D): H 7.790 7.790 8.350 -0.560 RESID 108 (V): N 125.282 125.282 122.172 3.110 RESID 108 (V): HA 3.483 3.483 4.060 -0.577 RESID 108 (V): C 177.209 177.209 177.167 0.042 RESID 108 (V): CA 66.569 66.569 64.705 1.864 RESID 108 (V): CB 32.054 32.054 31.959 0.095 RESID 108 (V): H 8.404 8.404 8.583 -0.179 RESID 109 (E): N 120.548 120.548 121.869 -1.321 RESID 109 (E): HA 4.000 4.000 4.117 -0.117 RESID 109 (E): C 179.149 179.149 178.802 0.347 RESID 109 (E): CA 60.077 60.077 59.451 0.626 RESID 109 (E): CB 29.180 29.180 29.307 -0.127 RESID 109 (E): H 8.308 8.308 7.877 0.431 RESID 110 (A): N 121.703 121.703 122.232 -0.529 RESID 110 (A): HA 4.088 4.088 4.156 -0.068 RESID 110 (A): C 180.402 180.402 179.415 0.987 RESID 110 (A): CA 54.343 54.343 55.003 -0.660 RESID 110 (A): CB 18.192 18.192 18.363 -0.171 RESID 110 (A): H 8.186 8.186 9.286 -1.100 RESID 111 (F): N 122.282 122.282 120.282 2.000 RESID 111 (F): HA 3.808 3.808 4.094 -0.286 RESID 111 (F): C 175.613 175.613 176.737 -1.124 RESID 111 (F): CA 62.696 62.696 61.237 1.459 RESID 111 (F): CB 39.629 39.629 39.142 0.487 RESID 111 (F): H 8.368 8.368 7.796 0.572 RESID 112 (A): N 120.772 120.772 120.625 0.147 RESID 112 (A): HA 3.758 3.758 3.830 -0.072 RESID 112 (A): C 179.297 179.297 179.190 0.107 RESID 112 (A): CA 55.634 55.634 55.243 0.391 RESID 112 (A): CB 18.156 18.156 18.038 0.118 RESID 112 (A): H 8.527 8.527 8.171 0.356 RESID 113 (K): N 116.702 116.702 119.189 -2.487 RESID 113 (K): HA 3.955 3.955 3.986 -0.031 RESID 113 (K): C 178.830 178.830 178.505 0.325 RESID 113 (K): CA 59.289 59.289 59.160 0.129 RESID 113 (K): CB 32.260 32.260 32.538 -0.278 RESID 113 (K): H 8.104 8.104 7.896 0.208 RESID 114 (A): N 120.004 120.004 120.788 -0.784 RESID 114 (A): HA 4.100 4.100 4.323 -0.223 RESID 114 (A): C 179.714 179.714 180.139 -0.425 RESID 114 (A): CA 54.038 54.038 54.661 -0.623 RESID 114 (A): CB 18.533 18.533 18.393 0.140 RESID 114 (A): H 7.846 7.846 8.190 -0.344 RESID 115 (M): N 114.796 114.796 116.489 -1.693 RESID 115 (M): HA 4.413 4.413 3.991 0.422 RESID 115 (M): C 178.093 178.093 177.927 0.166 RESID 115 (M): CA 54.660 54.660 59.254 -4.594 RESID 115 (M): CB 29.704 29.704 32.687 -2.983 RESID 115 (M): H 7.505 7.505 7.581 -0.076 RESID 116 (Q): N 120.694 120.694 116.870 3.824 RESID 116 (Q): HA 4.112 4.112 4.268 -0.156 RESID 116 (Q): C 176.939 176.939 177.383 -0.444 RESID 116 (Q): CA 57.802 57.802 57.421 0.381 RESID 116 (Q): CB 29.204 29.204 27.627 1.577 RESID 116 (Q): H 7.888 7.888 7.925 -0.037 RESID 117 (N): N 117.693 117.693 116.603 1.090 RESID 117 (N): HA 4.647 4.647 4.665 -0.018 RESID 117 (N): C 175.367 175.367 175.831 -0.464 RESID 117 (N): CA 53.878 53.878 54.126 -0.248 RESID 117 (N): CB 38.624 38.624 38.863 -0.239 RESID 117 (N): H 8.235 8.235 8.052 0.183 RESID 118 (N): N 118.439 118.439 117.597 0.842 RESID 118 (N): HA 4.716 4.716 4.795 -0.079 RESID 118 (N): C 174.385 174.385 175.519 -1.134 RESID 118 (N): CA 53.760 53.760 54.453 -0.693 RESID 118 (N): CB 39.669 39.669 40.332 -0.663 RESID 118 (N): H 7.934 7.934 7.612 0.322 RESID 119 (A): N 123.366 123.366 123.052 0.314 RESID 119 (A): HA 4.324 4.324 4.224 0.100 RESID 119 (A): C 177.234 177.234 177.318 -0.084 RESID 119 (A): CA 52.573 52.573 54.081 -1.508 RESID 119 (A): CB 19.199 19.199 19.537 -0.338 RESID 119 (A): H 7.889 7.889 7.981 -0.092 RESID 120 (K): N 121.786 121.786 115.318 6.468 RESID 120 (K): HA 4.600 4.600 4.805 -0.205 RESID 120 (K): C 174.483 174.483 174.236 0.247 RESID 120 (K): CA 54.155 54.155 53.587 0.569 RESID 120 (K): CB 32.545 32.545 32.798 -0.253 RESID 120 (K): H 8.212 8.212 7.830 0.382 RESID 121 (P): HA 4.423 4.423 4.703 -0.280 RESID 121 (P): C 176.976 176.976 176.462 0.514 RESID 121 (P): CA 63.133 63.133 62.754 0.379 RESID 121 (P): CB 32.061 32.061 31.970 0.091 RESID 122 (E): N 121.477 121.477 116.088 5.389 RESID 122 (E): HA 4.250 4.250 3.887 0.363 RESID 122 (E): C 176.423 176.423 176.217 0.206 RESID 122 (E): CA 56.702 56.702 56.703 -0.001 RESID 122 (E): CB 30.255 30.255 28.625 1.630 RESID 122 (E): H 8.624 8.624 7.858 0.766 RESID 123 (Q): N 122.463 122.463 122.443 0.020 RESID 123 (Q): HA 4.360 4.360 4.314 0.046 RESID 123 (Q): C 175.637 175.637 175.610 0.027 RESID 123 (Q): CA 55.728 55.728 55.719 0.009 RESID 123 (Q): CB 29.638 29.638 27.187 2.451 RESID 123 (Q): H 8.476 8.476 8.614 -0.138 RESID 124 (K): N 123.793 123.793 124.382 -0.589 RESID 124 (K): HA 4.355 4.355 4.370 -0.015 RESID 124 (K): C 176.497 176.497 176.550 -0.053 RESID 124 (K): CA 56.221 56.221 56.444 -0.223 RESID 124 (K): CB 33.133 33.133 31.285 1.848 RESID 124 (K): H 8.484 8.484 8.067 0.417 RESID 125 (E): N 122.779 122.779 120.840 1.939 RESID 125 (E): HA 4.270 4.270 4.342 -0.072 RESID 125 (E): C 176.963 176.963 177.540 -0.577 RESID 125 (E): CA 56.769 56.769 56.787 -0.018 RESID 125 (E): CB 30.225 30.225 30.308 -0.083 RESID 125 (E): H 8.588 8.588 7.814 0.774 RESID 126 (G): N 110.231 110.231 109.659 0.572 RESID 126 (G): C 173.844 173.844 173.455 0.389 RESID 126 (G): CA 45.272 45.272 45.110 0.162 RESID 126 (G): H 8.502 8.502 8.073 0.429 RESID 127 (D): N 120.753 120.753 119.874 0.879 RESID 127 (D): HA 4.692 4.692 4.645 0.047 RESID 127 (D): C 176.718 176.718 174.295 2.423 RESID 127 (D): CA 54.349 54.349 54.389 -0.040 RESID 127 (D): CB 41.333 41.333 43.194 -1.861 RESID 127 (D): H 8.285 8.285 7.721 0.564 RESID 128 (T): N 114.639 114.639 116.688 -2.049 RESID 128 (T): HA 4.312 4.312 4.586 -0.274 RESID 128 (T): C 174.704 174.704 175.319 -0.615 RESID 128 (T): CA 62.087 62.087 60.382 1.706 RESID 128 (T): CB 69.695 69.695 70.430 -0.735 RESID 128 (T): H 8.192 8.192 8.281 -0.089 RESID 129 (K): N 123.646 123.646 124.500 -0.854 RESID 129 (K): HA 4.358 4.358 4.252 0.106 RESID 129 (K): C 176.251 176.251 176.253 -0.002 RESID 129 (K): CA 56.548 56.548 57.879 -1.331 RESID 129 (K): CB 32.900 32.900 32.818 0.082 RESID 129 (K): H 8.363 8.363 8.523 -0.160 RESID 130 (D): N 121.474 121.474 115.092 6.382 RESID 130 (D): HA 4.572 4.572 4.626 -0.054 RESID 130 (D): C 175.910 175.910 173.916 1.994 RESID 130 (D): CA 54.343 54.343 53.981 0.361 RESID 130 (D): CB 41.276 41.276 41.178 0.098 RESID 130 (D): H 8.368 8.368 7.850 0.518 RESID 131 (K): N 121.960 121.960 117.041 4.919 RESID 131 (K): HA 4.309 4.309 4.551 -0.242 RESID 131 (K): C 176.423 176.423 175.723 0.700 RESID 131 (K): CA 56.267 56.267 55.359 0.908 RESID 131 (K): CB 33.002 33.002 34.141 -1.139 RESID 131 (K): H 8.180 8.180 8.107 0.073 RESID 132 (K): N 123.479 123.479 121.602 1.877 RESID 132 (K): HA 4.347 4.347 4.273 0.074 RESID 132 (K): C 176.399 176.399 175.501 0.898 RESID 132 (K): CA 56.221 56.221 56.623 -0.402 RESID 132 (K): CB 32.979 32.979 32.276 0.703 RESID 132 (K): H 8.473 8.473 8.400 0.073 RESID 133 (D): N 121.882 121.882 125.893 -4.011 RESID 133 (D): HA 4.597 4.597 4.785 -0.188 RESID 133 (D): C 176.234 176.234 174.657 1.577 RESID 133 (D): CA 54.766 54.766 54.229 0.537 RESID 133 (D): CB 41.095 41.095 43.055 -1.960 RESID 133 (D): H 8.434 8.434 8.582 -0.148 RESID 134 (E): N 120.653 120.653 121.065 -0.412 RESID 134 (E): HA 4.304 4.304 4.604 -0.300 RESID 134 (E): C 176.448 176.448 175.436 1.012 RESID 134 (E): CA 56.717 56.717 56.103 0.614 RESID 134 (E): CB 30.281 30.281 30.421 -0.140 RESID 134 (E): H 8.371 8.371 8.464 -0.093 RESID 135 (E): N 121.474 121.474 123.473 -1.999 RESID 135 (E): HA 4.309 4.309 4.265 0.044 RESID 135 (E): C 176.521 176.521 177.399 -0.878 RESID 135 (E): CA 56.648 56.648 56.815 -0.167 RESID 135 (E): CB 30.298 30.298 30.172 0.126 RESID 135 (E): H 8.381 8.381 8.601 -0.220 RESID 136 (E): N 122.057 122.057 120.040 2.017 RESID 136 (E): HA 4.269 4.269 4.290 -0.021 RESID 136 (E): C 176.079 176.079 176.061 0.018 RESID 136 (E): CA 56.562 56.562 57.953 -1.391 RESID 136 (E): CB 30.563 30.563 30.212 0.351 RESID 136 (E): H 8.386 8.386 8.245 0.141 RESID 137 (D): N 121.857 121.857 119.396 2.461 RESID 137 (D): HA 4.609 4.609 4.337 0.272 RESID 137 (D): C 176.251 176.251 175.206 1.045 RESID 137 (D): CA 54.317 54.317 54.266 0.051 RESID 137 (D): CB 41.101 41.101 40.130 0.971 RESID 137 (D): H 8.446 8.446 8.368 0.078 RESID 138 (M): N 121.949 121.949 113.950 7.999 RESID 138 (M): HA 4.529 4.529 4.028 0.501 RESID 138 (M): C 176.262 176.262 176.106 0.156 RESID 138 (M): CA 55.436 55.436 57.142 -1.706 RESID 138 (M): CB 32.717 32.717 31.997 0.720 RESID 138 (M): H 8.369 8.369 8.150 0.219 RESID 139 (S): N 117.507 117.507 112.951 4.556 RESID 139 (S): HA 4.410 4.410 4.202 0.208 RESID 139 (S): C 174.483 174.483 173.622 0.861 RESID 139 (S): CA 58.694 58.694 59.330 -0.636 RESID 139 (S): CB 63.743 63.743 62.339 1.404 RESID 139 (S): H 8.448 8.448 8.812 -0.364 RESID 140 (L): N 124.863 124.863 119.360 5.503 RESID 140 (L): HA 4.417 4.417 4.531 -0.114 RESID 140 (L): C 176.300 176.300 175.767 0.533 RESID 140 (L): CA 55.087 55.087 56.326 -1.239 RESID 140 (L): CB 42.337 42.337 43.196 -0.859 RESID 140 (L): H 8.322 8.322 8.143 0.179 N HA C CA CB H RESID 3 (A): 3.479 0.170 0.293 -0.292 1.170 -0.214 RESID 4 (I): -0.054 -0.049 0.907 -0.030 2.044 0.023 RESID 5 (L): -1.947 -0.264 1.222 1.058 0.113 0.395 RESID 6 (A): -5.025 -0.298 1.192 0.326 -0.416 -0.187 RESID 7 (T): -4.427 -0.022 -1.503 -0.234 0.212 -0.396 RESID 8 (M): 6.382 0.429 1.053 -0.880 2.563 0.316 RESID 9 (N): 1.355 0.008 0.452 -0.015 1.038 0.303 RESID 10 (V): -3.566 -0.189 0.028 0.101 -0.912 -0.115 RESID 11 (P): ----- -0.371 0.556 0.989 -1.357 ----- RESID 12 (A): 1.346 -0.074 0.636 0.804 1.519 -0.032 RESID 13 (G): -2.259 ----- -0.827 0.872 ----- 0.320 RESID 14 (P): ----- -0.010 1.618 0.560 1.145 ----- RESID 15 (A): -0.572 -0.117 2.208 0.871 -2.557 0.717 RESID 16 (G): 1.666 ----- 0.210 0.501 ----- -0.959 RESID 17 (G): 0.304 ----- 0.189 0.235 ----- -0.524 RESID 18 (Q): 1.425 -0.200 1.435 0.904 -1.784 0.635 RESID 19 (Q): 2.108 0.396 1.267 -0.830 1.473 -0.267 RESID 20 (V): 5.770 0.191 -0.145 -0.281 1.328 0.479 RESID 21 (D): 1.583 0.133 -0.074 -0.947 -0.174 0.139 RESID 22 (L): 1.278 -0.001 0.245 -0.286 1.506 0.733 RESID 23 (A): -0.306 -0.525 -1.292 -0.401 -0.605 0.543 RESID 24 (S): -2.918 -0.026 -1.799 -0.797 -0.062 -0.438 RESID 25 (V): -3.655 0.242 -0.559 -1.172 1.388 -0.263 RESID 26 (L): 0.714 -0.172 -1.527 -0.673 -2.457 0.254 RESID 27 (T): -5.445 -0.228 -0.379 0.569 -0.342 -1.650 RESID 28 (P): ----- 0.069 -0.508 1.059 0.510 ----- RESID 29 (E): -1.246 -0.324 0.632 1.104 0.501 -0.291 RESID 30 (I): -0.418 -0.085 -0.276 -0.521 0.255 -0.324 RESID 31 (M): -5.174 0.324 0.791 -0.833 0.119 0.814 RESID 32 (A): -0.062 -0.098 -1.240 0.993 -0.222 0.550 RESID 33 (P): ----- -0.021 0.868 0.225 -0.131 ----- RESID 34 (I): -1.723 0.150 -1.015 -0.255 0.940 -0.685 RESID 35 (L): -4.906 -0.367 -0.793 -0.120 0.731 -0.062 RESID 36 (A): -3.203 -0.395 -0.659 -0.197 -0.217 0.027 RESID 37 (N): 1.014 -0.216 -0.030 2.447 1.047 -0.426 RESID 38 (A): 0.601 -0.233 1.204 1.158 0.092 0.256 RESID 39 (D): -0.394 0.113 1.227 0.389 -0.451 -0.124 RESID 40 (V): 6.594 -0.335 0.831 1.642 -0.308 1.055 RESID 41 (Q): -2.269 -0.285 0.198 1.987 -1.438 0.842 RESID 42 (E): -2.301 -0.031 -0.050 0.537 0.124 -0.150 RESID 43 (R): -1.615 0.000 -1.324 -1.341 -0.267 -0.161 RESID 44 (L): -1.870 0.067 -1.489 -0.188 -0.258 -0.002 RESID 45 (L): -2.326 0.025 -1.071 -0.618 1.068 -0.625 RESID 46 (P): ----- 0.100 -0.151 0.570 -0.241 ----- RESID 47 (Y): 0.190 -0.184 -0.768 0.007 -0.302 0.499 RESID 48 (L): -0.892 0.259 -0.172 0.493 2.134 0.316 RESID 49 (P): ----- -0.164 0.126 0.600 -0.439 ----- RESID 50 (S): -2.114 0.043 0.514 -1.037 0.564 -0.103 RESID 51 (G): -0.711 ----- -0.391 0.445 ----- -0.028 RESID 52 (E): -1.349 -0.016 -0.346 -0.506 0.507 -0.129 RESID 53 (S): -1.421 0.047 0.144 0.128 1.154 0.155 RESID 54 (L): 0.350 -0.078 0.334 0.278 -1.284 0.230 RESID 55 (P): ----- -0.038 -0.758 0.091 -0.322 ----- RESID 56 (Q): -3.816 0.201 -0.659 -1.321 1.461 0.072 RESID 57 (T): -1.483 0.006 -0.946 0.622 0.683 -1.147 RESID 58 (A): -0.374 0.009 0.043 -0.332 -0.032 0.050 RESID 59 (D): -0.582 -0.010 -0.983 -0.805 0.697 -0.336 RESID 60 (E): -1.515 0.049 0.422 -0.174 1.046 0.227 RESID 61 (I): 0.063 0.002 -2.549 -1.039 -0.364 -0.427 RESID 62 (Q): -0.307 -0.140 -0.134 0.408 0.960 -0.161 RESID 63 (N): -2.794 0.176 -0.865 -0.727 1.050 0.462 RESID 64 (T): -4.090 0.247 -0.550 -2.888 0.593 -0.231 RESID 65 (L): -1.139 -0.094 2.106 1.813 1.611 -0.108 RESID 68 (P): ----- -0.300 0.197 0.062 -0.431 ----- RESID 69 (Q): 0.331 0.023 0.836 0.038 1.193 -0.446 RESID 70 (F): 1.886 -0.016 -0.267 0.819 -0.364 1.356 RESID 71 (Q): -0.286 0.049 0.830 0.234 -0.715 -0.090 RESID 72 (Q): 0.217 0.121 0.482 0.309 0.007 0.048 RESID 73 (A): 1.510 -0.028 0.032 0.610 -1.770 -0.287 RESID 74 (L): -1.087 -0.178 1.184 1.153 0.172 0.038 RESID 75 (G): 1.325 ----- 1.238 -0.277 ----- 0.112 RESID 76 (M): 2.435 -0.206 -0.698 0.747 1.506 0.203 RESID 77 (F): -3.786 -0.314 -0.976 -0.522 0.000 0.281 RESID 78 (S): -1.291 -0.382 -0.815 -0.799 0.232 0.489 RESID 79 (A): 0.202 0.000 1.258 0.186 -0.357 -0.569 RESID 80 (A): 0.187 0.160 1.510 -0.086 -0.170 0.018 RESID 81 (L): 2.405 -0.035 1.984 -0.137 -0.347 0.892 RESID 82 (A): 1.929 0.271 -1.761 -0.529 0.108 -0.142 RESID 83 (S): -3.239 0.166 0.079 1.190 1.823 -0.160 RESID 84 (G): 0.116 ----- 0.272 0.204 ----- -0.216 RESID 85 (Q): -3.664 0.096 0.896 -0.450 0.682 0.123 RESID 86 (L): -4.219 -0.011 1.227 1.332 0.559 0.830 RESID 87 (G): -1.942 ----- -0.060 1.729 ----- -0.155 RESID 88 (P): ----- 0.139 -0.721 -0.278 1.056 ----- RESID 89 (L): -3.089 0.189 -0.653 -1.823 1.546 -0.505 RESID 90 (M): -4.498 0.259 -0.631 -0.120 0.676 -0.302 RESID 91 (C): -2.525 0.186 -1.005 -1.154 -0.299 0.250 RESID 92 (Q): -1.654 0.371 -0.294 -0.923 0.400 -0.141 RESID 93 (F): 0.280 0.115 -0.445 1.059 0.860 0.165 RESID 94 (G): 0.742 ----- -0.296 1.032 ----- 0.923 RESID 95 (L): -3.468 -0.057 -1.424 -0.093 -1.743 0.443 RESID 96 (P): ----- 0.179 0.109 -0.173 0.138 ----- RESID 97 (A): 2.150 0.051 1.154 0.941 -0.701 0.257 RESID 98 (E): -3.086 0.033 1.532 0.296 0.601 1.043 RESID 99 (A): -1.045 -0.173 -1.018 -0.248 0.242 -0.252 RESID 100 (V): 1.846 -0.438 0.596 1.868 -0.341 -1.084 RESID 101 (E): -1.026 0.123 0.366 0.144 -0.150 0.129 RESID 102 (A): -1.339 0.138 0.499 0.061 -0.016 -0.890 RESID 103 (A): -0.077 0.127 1.501 -0.220 -0.215 -0.021 RESID 104 (N): 3.998 0.022 -0.423 0.716 -0.641 0.557 RESID 105 (K): -0.971 0.172 -0.995 -0.117 0.689 -0.592 RESID 106 (G): 0.572 ----- -0.511 0.944 ----- -0.131 RESID 107 (D): -1.801 -0.228 -0.981 -0.341 0.062 -0.560 RESID 108 (V): 3.110 -0.577 0.042 1.864 0.095 -0.179 RESID 109 (E): -1.321 -0.117 0.347 0.626 -0.127 0.431 RESID 110 (A): -0.529 -0.068 0.987 -0.660 -0.171 -1.100 RESID 111 (F): 2.000 -0.286 -1.124 1.459 0.487 0.572 RESID 112 (A): 0.147 -0.072 0.107 0.391 0.118 0.356 RESID 113 (K): -2.487 -0.031 0.325 0.129 -0.278 0.208 RESID 114 (A): -0.784 -0.223 -0.425 -0.623 0.140 -0.344 RESID 115 (M): -1.693 0.422 0.166 -4.594 -2.983 -0.076 RESID 116 (Q): 3.824 -0.156 -0.444 0.381 1.577 -0.037 RESID 117 (N): 1.090 -0.018 -0.464 -0.248 -0.239 0.183 RESID 118 (N): 0.842 -0.079 -1.134 -0.693 -0.663 0.322 RESID 119 (A): 0.314 0.100 -0.084 -1.508 -0.338 -0.092 RESID 120 (K): 6.468 -0.205 0.247 0.569 -0.253 0.382 RESID 121 (P): ----- -0.280 0.514 0.379 0.091 ----- RESID 122 (E): 5.389 0.363 0.206 -0.001 1.630 0.766 RESID 123 (Q): 0.020 0.046 0.027 0.009 2.451 -0.138 RESID 124 (K): -0.589 -0.015 -0.053 -0.223 1.848 0.417 RESID 125 (E): 1.939 -0.072 -0.577 -0.018 -0.083 0.774 RESID 126 (G): 0.572 ----- 0.389 0.162 ----- 0.429 RESID 127 (D): 0.879 0.047 2.423 -0.040 -1.861 0.564 RESID 128 (T): -2.049 -0.274 -0.615 1.706 -0.735 -0.089 RESID 129 (K): -0.854 0.106 -0.002 -1.331 0.082 -0.160 RESID 130 (D): 6.382 -0.054 1.994 0.361 0.098 0.518 RESID 131 (K): 4.919 -0.242 0.700 0.908 -1.139 0.073 RESID 132 (K): 1.877 0.074 0.898 -0.402 0.703 0.073 RESID 133 (D): -4.011 -0.188 1.577 0.537 -1.960 -0.148 RESID 134 (E): -0.412 -0.300 1.012 0.614 -0.140 -0.093 RESID 135 (E): -1.999 0.044 -0.878 -0.167 0.126 -0.220 RESID 136 (E): 2.017 -0.021 0.018 -1.391 0.351 0.141 RESID 137 (D): 2.461 0.272 1.045 0.051 0.971 0.078 RESID 138 (M): 7.999 0.501 0.156 -1.706 0.720 0.219 RESID 139 (S): 4.556 0.208 0.861 -0.636 1.404 -0.364 RESID 140 (L): 5.503 -0.114 0.533 -1.239 -0.859 0.179 DATA CS_STAT_INFO N RMS: 2.723 ppm Count: 125 Average Difference: 0.163 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 147 Average Difference: -0.008 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.924 ppm Count: 137 Average Difference: -0.073 +/- 0.924 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 137 Average Difference: -0.056 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 127 Average Difference: -0.169 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 125 Average Difference: -0.041 +/- 0.478 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.904 -0.143 RESID 2 (N): C 174.709 174.709 174.407 0.302 RESID 2 (N): CA 53.175 53.175 53.481 -0.306 RESID 2 (N): CB 38.867 38.867 39.544 -0.677 RESID 3 (A): N 124.754 124.754 127.281 -2.527 RESID 3 (A): HA 4.324 4.324 4.594 -0.270 RESID 3 (A): C 177.470 177.470 176.676 0.794 RESID 3 (A): CA 52.663 52.663 51.854 0.809 RESID 3 (A): CB 19.151 19.151 19.764 -0.613 RESID 3 (A): H 8.386 8.386 8.389 -0.003 RESID 4 (I): N 120.292 120.292 122.908 -2.616 RESID 4 (I): HA 4.113 4.113 4.304 -0.191 RESID 4 (I): C 176.178 176.178 175.768 0.410 RESID 4 (I): CA 61.180 61.180 60.015 1.165 RESID 4 (I): CB 38.334 38.334 38.248 0.086 RESID 4 (I): H 8.148 8.148 8.425 -0.277 RESID 5 (L): N 126.295 126.295 130.242 -3.947 RESID 5 (L): HA 4.383 4.383 4.435 -0.052 RESID 5 (L): C 176.963 176.963 175.646 1.317 RESID 5 (L): CA 55.147 55.147 54.560 0.587 RESID 5 (L): CB 42.287 42.287 41.566 0.721 RESID 5 (L): H 8.244 8.244 8.753 -0.509 RESID 6 (A): N 124.823 124.823 129.055 -4.232 RESID 6 (A): HA 4.375 4.375 4.643 -0.268 RESID 6 (A): C 177.810 177.810 176.838 0.972 RESID 6 (A): CA 52.604 52.604 51.778 0.826 RESID 6 (A): CB 19.279 19.279 19.684 -0.405 RESID 6 (A): H 8.292 8.292 8.073 0.219 RESID 7 (T): N 112.380 112.380 119.128 -6.748 RESID 7 (T): HA 4.326 4.326 4.134 0.192 RESID 7 (T): C 174.508 174.508 174.531 -0.023 RESID 7 (T): CA 61.742 61.742 63.114 -1.372 RESID 7 (T): CB 69.804 69.804 68.691 1.113 RESID 7 (T): H 8.009 8.009 8.623 -0.614 RESID 8 (M): N 122.058 122.058 119.284 2.774 RESID 8 (M): HA 4.529 4.529 4.583 -0.054 RESID 8 (M): C 175.564 175.564 175.664 -0.100 RESID 8 (M): CA 55.501 55.501 55.385 0.116 RESID 8 (M): CB 33.045 33.045 32.702 0.343 RESID 8 (M): H 8.274 8.274 8.183 0.091 RESID 9 (N): N 120.173 120.173 118.412 1.761 RESID 9 (N): HA 4.723 4.723 4.495 0.228 RESID 9 (N): C 174.505 174.505 173.966 0.539 RESID 9 (N): CA 53.376 53.376 53.647 -0.271 RESID 9 (N): CB 38.973 38.973 38.950 0.023 RESID 9 (N): H 8.463 8.463 7.928 0.535 RESID 10 (V): N 121.649 121.649 120.077 1.572 RESID 10 (V): HA 4.427 4.427 3.904 0.523 RESID 10 (V): C 174.237 174.237 174.646 -0.409 RESID 10 (V): CA 59.809 59.809 62.540 -2.731 RESID 10 (V): CB 32.642 32.642 30.896 1.746 RESID 10 (V): H 8.124 8.124 8.593 -0.469 RESID 11 (P): HA 4.411 4.411 4.373 0.038 RESID 11 (P): C 176.429 176.429 176.400 0.029 RESID 11 (P): CA 63.129 63.129 63.528 -0.399 RESID 11 (P): CB 32.099 32.099 32.189 -0.090 RESID 12 (A): N 124.526 124.526 120.811 3.715 RESID 12 (A): HA 4.364 4.364 4.204 0.160 RESID 12 (A): C 177.884 177.884 177.009 0.875 RESID 12 (A): CA 52.258 52.258 51.678 0.580 RESID 12 (A): CB 19.434 19.434 18.656 0.778 RESID 12 (A): H 8.416 8.416 7.690 0.726 RESID 13 (G): N 108.168 108.168 110.535 -2.367 RESID 13 (G): C 171.855 171.855 174.206 -2.351 RESID 13 (G): CA 44.542 44.542 45.526 -0.984 RESID 13 (G): H 8.207 8.207 9.215 -1.008 RESID 14 (P): HA 4.424 4.424 4.475 -0.051 RESID 14 (P): C 177.176 177.176 178.199 -1.023 RESID 14 (P): CA 63.197 63.197 65.022 -1.825 RESID 14 (P): CB 32.086 32.086 32.202 -0.116 RESID 15 (A): N 124.413 124.413 120.387 4.026 RESID 15 (A): HA 4.350 4.350 4.401 -0.051 RESID 15 (A): C 178.388 178.388 178.614 -0.226 RESID 15 (A): CA 52.684 52.684 52.213 0.471 RESID 15 (A): CB 19.033 19.033 19.974 -0.941 RESID 15 (A): H 8.519 8.519 8.031 0.488 RESID 16 (G): N 108.200 108.200 106.401 1.799 RESID 16 (G): C 174.753 174.753 174.367 0.386 RESID 16 (G): CA 45.374 45.374 44.873 0.501 RESID 16 (G): H 8.379 8.379 7.965 0.414 RESID 17 (G): N 108.480 108.480 109.919 -1.439 RESID 17 (G): C 174.065 174.065 174.694 -0.629 RESID 17 (G): CA 45.173 45.173 45.148 0.025 RESID 17 (G): H 8.248 8.248 8.313 -0.065 RESID 18 (Q): N 119.688 119.688 118.685 1.003 RESID 18 (Q): HA 4.340 4.340 4.410 -0.070 RESID 18 (Q): C 175.834 175.834 176.124 -0.290 RESID 18 (Q): CA 55.815 55.815 55.109 0.706 RESID 18 (Q): CB 29.330 29.330 28.274 1.056 RESID 18 (Q): H 8.312 8.312 8.190 0.122 RESID 19 (Q): N 122.017 122.017 125.151 -3.134 RESID 19 (Q): HA 4.375 4.375 4.265 0.110 RESID 19 (Q): C 175.785 175.785 176.320 -0.535 RESID 19 (Q): CA 55.805 55.805 57.469 -1.664 RESID 19 (Q): CB 29.620 29.620 28.985 0.635 RESID 19 (Q): H 8.523 8.523 8.702 -0.179 RESID 20 (V): N 122.351 122.351 120.769 1.582 RESID 20 (V): HA 4.018 4.018 4.190 -0.172 RESID 20 (V): C 175.086 175.086 174.584 0.502 RESID 20 (V): CA 62.307 62.307 61.809 0.498 RESID 20 (V): CB 33.216 33.216 29.840 3.376 RESID 20 (V): H 8.348 8.348 8.099 0.249 RESID 21 (D): N 125.283 125.283 126.217 -0.934 RESID 21 (D): HA 4.726 4.726 4.752 -0.026 RESID 21 (D): C 177.381 177.381 177.022 0.359 RESID 21 (D): CA 53.302 53.302 53.374 -0.073 RESID 21 (D): CB 40.855 40.855 41.935 -1.080 RESID 21 (D): H 8.544 8.544 7.739 0.805 RESID 22 (L): N 126.531 126.531 125.736 0.795 RESID 22 (L): HA 4.066 4.066 4.084 -0.018 RESID 22 (L): C 178.265 178.265 177.935 0.330 RESID 22 (L): CA 57.590 57.590 57.761 -0.171 RESID 22 (L): CB 42.148 42.148 40.741 1.407 RESID 22 (L): H 8.787 8.787 8.527 0.260 RESID 23 (A): N 120.452 120.452 120.644 -0.192 RESID 23 (A): HA 4.194 4.194 4.680 -0.486 RESID 23 (A): C 178.142 178.142 179.412 -1.270 RESID 23 (A): CA 54.124 54.124 54.156 -0.032 RESID 23 (A): CB 18.156 18.156 18.533 -0.377 RESID 23 (A): H 8.513 8.513 7.843 0.670 RESID 24 (S): N 111.063 111.063 114.465 -3.402 RESID 24 (S): HA 4.339 4.339 4.323 0.016 RESID 24 (S): C 174.286 174.286 175.846 -1.560 RESID 24 (S): CA 60.101 60.101 61.386 -1.285 RESID 24 (S): CB 63.638 63.638 63.458 0.180 RESID 24 (S): H 7.760 7.760 8.053 -0.293 RESID 25 (V): N 117.027 117.027 119.297 -2.270 RESID 25 (V): HA 4.326 4.326 4.025 0.301 RESID 25 (V): C 175.146 175.146 175.331 -0.185 RESID 25 (V): CA 62.787 62.787 63.453 -0.666 RESID 25 (V): CB 34.183 34.183 32.657 1.526 RESID 25 (V): H 7.313 7.313 7.711 -0.398 RESID 26 (L): N 121.654 121.654 121.040 0.614 RESID 26 (L): HA 4.463 4.463 4.625 -0.162 RESID 26 (L): C 173.820 173.820 175.386 -1.566 RESID 26 (L): CA 52.806 52.806 53.578 -0.772 RESID 26 (L): CB 39.543 39.543 42.377 -2.833 RESID 26 (L): H 8.334 8.334 7.957 0.377 RESID 27 (T): N 108.991 108.991 114.181 -5.190 RESID 27 (T): HA 4.633 4.633 4.885 -0.252 RESID 27 (T): C 173.967 173.967 174.293 -0.326 RESID 27 (T): CA 59.363 59.363 58.600 0.763 RESID 27 (T): CB 68.558 68.558 69.167 -0.609 RESID 27 (T): H 6.617 6.617 8.357 -1.740 RESID 28 (P): HA 3.716 3.716 3.581 0.135 RESID 28 (P): C 177.534 177.534 178.031 -0.497 RESID 28 (P): CA 66.107 66.107 65.156 0.951 RESID 28 (P): CB 31.698 31.698 31.175 0.523 RESID 29 (E): N 114.505 114.505 115.704 -1.199 RESID 29 (E): HA 3.848 3.848 4.194 -0.346 RESID 29 (E): C 178.609 178.609 178.916 -0.307 RESID 29 (E): CA 59.848 59.848 58.727 1.121 RESID 29 (E): CB 29.137 29.137 28.722 0.415 RESID 29 (E): H 8.330 8.330 8.694 -0.364 RESID 30 (I): N 118.615 118.615 120.197 -1.582 RESID 30 (I): HA 3.818 3.818 3.763 0.055 RESID 30 (I): C 177.209 177.209 176.956 0.253 RESID 30 (I): CA 63.237 63.237 63.868 -0.631 RESID 30 (I): CB 38.696 38.696 38.215 0.481 RESID 30 (I): H 7.257 7.257 7.390 -0.133 RESID 31 (M): N 111.899 111.899 115.448 -3.549 RESID 31 (M): HA 4.534 4.534 4.312 0.222 RESID 31 (M): C 178.584 178.584 177.379 1.205 RESID 31 (M): CA 53.801 53.801 54.587 -0.787 RESID 31 (M): CB 30.620 30.620 30.792 -0.172 RESID 31 (M): H 8.206 8.206 7.384 0.822 RESID 32 (A): N 124.526 124.526 124.595 -0.069 RESID 32 (A): HA 4.092 4.092 4.175 -0.083 RESID 32 (A): C 175.174 175.174 176.394 -1.220 RESID 32 (A): CA 57.902 57.902 57.084 0.818 RESID 32 (A): CB 15.909 15.909 16.218 -0.309 RESID 32 (A): H 8.416 8.416 7.482 0.934 RESID 33 (P): HA 4.293 4.293 4.296 -0.003 RESID 33 (P): C 178.002 178.002 177.068 0.934 RESID 33 (P): CA 65.300 65.300 64.681 0.619 RESID 33 (P): CB 31.202 31.202 31.355 -0.153 RESID 34 (I): N 116.007 116.007 116.712 -0.705 RESID 34 (I): HA 3.098 3.098 2.731 0.367 RESID 34 (I): C 176.914 176.914 177.645 -0.731 RESID 34 (I): CA 64.231 64.231 63.633 0.598 RESID 34 (I): CB 38.638 38.638 37.820 0.818 RESID 34 (I): H 6.426 6.426 7.317 -0.891 RESID 35 (L): N 113.851 113.851 118.799 -4.948 RESID 35 (L): HA 3.908 3.908 4.249 -0.341 RESID 35 (L): C 176.865 176.865 177.763 -0.898 RESID 35 (L): CA 56.152 56.152 56.426 -0.274 RESID 35 (L): CB 42.046 42.046 41.328 0.718 RESID 35 (L): H 8.135 8.135 8.243 -0.108 RESID 36 (A): N 115.531 115.531 118.307 -2.776 RESID 36 (A): HA 4.010 4.010 4.214 -0.204 RESID 36 (A): C 176.497 176.497 176.944 -0.447 RESID 36 (A): CA 52.308 52.308 52.693 -0.385 RESID 36 (A): CB 19.114 19.114 19.215 -0.101 RESID 36 (A): H 7.340 7.340 7.377 -0.037 RESID 37 (N): N 119.135 119.135 117.536 1.599 RESID 37 (N): HA 4.594 4.594 4.782 -0.188 RESID 37 (N): C 175.613 175.613 175.827 -0.214 RESID 37 (N): CA 54.564 54.564 51.789 2.775 RESID 37 (N): CB 40.740 40.740 39.661 1.079 RESID 37 (N): H 7.208 7.208 7.596 -0.388 RESID 38 (A): N 130.194 130.194 129.753 0.441 RESID 38 (A): HA 3.989 3.989 4.157 -0.168 RESID 38 (A): C 179.714 179.714 178.634 1.080 RESID 38 (A): CA 55.721 55.721 55.083 0.638 RESID 38 (A): CB 18.879 18.879 18.765 0.114 RESID 38 (A): H 9.169 9.169 8.942 0.227 RESID 39 (D): N 118.429 118.429 118.380 0.049 RESID 39 (D): HA 4.529 4.529 4.617 -0.088 RESID 39 (D): C 179.223 179.223 178.536 0.687 RESID 39 (D): CA 57.618 57.618 57.523 0.095 RESID 39 (D): CB 40.536 40.536 41.084 -0.548 RESID 39 (D): H 7.875 7.875 8.014 -0.139 RESID 40 (V): N 122.487 122.487 115.530 6.957 RESID 40 (V): HA 3.400 3.400 3.790 -0.390 RESID 40 (V): C 178.560 178.560 177.644 0.916 RESID 40 (V): CA 67.110 67.110 65.546 1.564 RESID 40 (V): CB 31.550 31.550 31.919 -0.369 RESID 40 (V): H 8.553 8.553 7.535 1.018 RESID 41 (Q): N 117.346 117.346 120.735 -3.389 RESID 41 (Q): HA 3.679 3.679 3.976 -0.297 RESID 41 (Q): C 178.609 178.609 178.591 0.018 RESID 41 (Q): CA 61.220 61.220 59.554 1.666 RESID 41 (Q): CB 26.851 26.851 28.411 -1.560 RESID 41 (Q): H 8.682 8.682 7.825 0.857 RESID 42 (E): N 117.437 117.437 119.878 -2.441 RESID 42 (E): HA 4.058 4.058 4.067 -0.009 RESID 42 (E): C 178.683 178.683 178.498 0.185 RESID 42 (E): CA 59.653 59.653 59.157 0.496 RESID 42 (E): CB 29.668 29.668 29.395 0.273 RESID 42 (E): H 7.746 7.746 8.310 -0.564 RESID 43 (R): N 115.123 115.123 115.906 -0.783 RESID 43 (R): HA 4.226 4.226 4.211 0.015 RESID 43 (R): C 176.890 176.890 177.636 -0.746 RESID 43 (R): CA 56.570 56.570 57.750 -1.180 RESID 43 (R): CB 30.047 30.047 30.012 0.035 RESID 43 (R): H 7.431 7.431 7.555 -0.124 RESID 44 (L): N 117.235 117.235 119.140 -1.905 RESID 44 (L): HA 4.442 4.442 4.414 0.028 RESID 44 (L): C 177.528 177.528 179.005 -1.477 RESID 44 (L): CA 56.133 56.133 56.308 -0.175 RESID 44 (L): CB 41.713 41.713 42.087 -0.374 RESID 44 (L): H 7.838 7.838 7.742 0.096 RESID 45 (L): N 118.929 118.929 121.227 -2.298 RESID 45 (L): HA 4.111 4.111 4.084 0.027 RESID 45 (L): C 175.956 175.956 177.069 -1.113 RESID 45 (L): CA 59.561 59.561 60.272 -0.711 RESID 45 (L): CB 40.081 40.081 38.909 1.172 RESID 45 (L): H 7.371 7.371 8.580 -1.209 RESID 46 (P): HA 4.218 4.218 4.156 0.062 RESID 46 (P): C 176.530 176.530 176.870 -0.340 RESID 46 (P): CA 65.055 65.055 64.634 0.421 RESID 46 (P): CB 30.885 30.885 31.049 -0.164 RESID 47 (Y): N 114.451 114.451 113.313 1.138 RESID 47 (Y): HA 4.403 4.403 4.610 -0.207 RESID 47 (Y): C 174.974 174.974 175.424 -0.450 RESID 47 (Y): CA 57.284 57.284 57.029 0.255 RESID 47 (Y): CB 38.288 38.288 38.675 -0.387 RESID 47 (Y): H 7.901 7.901 7.625 0.276 RESID 48 (L): N 124.290 124.290 124.327 -0.037 RESID 48 (L): HA 4.643 4.643 4.369 0.274 RESID 48 (L): C 175.097 175.097 175.426 -0.329 RESID 48 (L): CA 53.350 53.350 53.118 0.232 RESID 48 (L): CB 43.576 43.576 42.375 1.201 RESID 48 (L): H 7.524 7.524 7.256 0.268 RESID 49 (P): HA 4.412 4.412 4.629 -0.217 RESID 49 (P): C 176.351 176.351 176.125 0.226 RESID 49 (P): CA 62.669 62.669 62.506 0.163 RESID 49 (P): CB 32.153 32.153 32.637 -0.484 RESID 50 (S): N 115.906 115.906 117.965 -2.059 RESID 50 (S): HA 4.200 4.200 4.271 -0.071 RESID 50 (S): C 176.030 176.030 175.606 0.424 RESID 50 (S): CA 59.744 59.744 60.223 -0.479 RESID 50 (S): CB 63.201 63.201 63.177 0.024 RESID 50 (S): H 8.388 8.388 8.481 -0.093 RESID 51 (G): N 113.882 113.882 113.368 0.514 RESID 51 (G): C 174.139 174.139 174.051 0.088 RESID 51 (G): CA 45.354 45.354 45.129 0.225 RESID 51 (G): H 8.752 8.752 8.717 0.035 RESID 52 (E): N 119.796 119.796 120.782 -0.986 RESID 52 (E): HA 4.580 4.580 4.795 -0.215 RESID 52 (E): C 175.171 175.171 175.279 -0.108 RESID 52 (E): CA 55.387 55.387 54.677 0.710 RESID 52 (E): CB 31.070 31.070 32.057 -0.987 RESID 52 (E): H 7.778 7.778 7.832 -0.054 RESID 53 (S): N 114.056 114.056 115.722 -1.666 RESID 53 (S): HA 4.690 4.690 4.792 -0.102 RESID 53 (S): C 173.451 173.451 174.186 -0.735 RESID 53 (S): CA 57.553 57.553 57.374 0.179 RESID 53 (S): CB 65.558 65.558 65.691 -0.133 RESID 53 (S): H 8.476 8.476 8.371 0.105 RESID 54 (L): N 123.576 123.576 123.756 -0.180 RESID 54 (L): HA 4.688 4.688 4.750 -0.062 RESID 54 (L): C 174.999 174.999 174.912 0.087 RESID 54 (L): CA 52.525 52.525 52.408 0.117 RESID 54 (L): CB 42.576 42.576 43.114 -0.538 RESID 54 (L): H 8.640 8.640 8.390 0.250 RESID 55 (P): HA 4.516 4.516 4.536 -0.020 RESID 55 (P): C 175.771 175.771 176.891 -1.120 RESID 55 (P): CA 62.600 62.600 62.602 -0.003 RESID 55 (P): CB 32.288 32.288 32.610 -0.322 RESID 56 (Q): N 117.006 117.006 120.185 -3.179 RESID 56 (Q): HA 4.459 4.459 4.194 0.265 RESID 56 (Q): C 176.325 176.325 176.093 0.232 RESID 56 (Q): CA 56.637 56.637 57.209 -0.572 RESID 56 (Q): CB 31.129 31.129 28.825 2.304 RESID 56 (Q): H 8.720 8.720 8.713 0.007 RESID 57 (T): N 107.255 107.255 108.506 -1.251 RESID 57 (T): HA 4.735 4.735 4.542 0.193 RESID 57 (T): C 174.409 174.409 175.154 -0.745 RESID 57 (T): CA 59.681 59.681 59.192 0.489 RESID 57 (T): CB 72.075 72.075 70.878 1.197 RESID 57 (T): H 7.515 7.515 7.564 -0.049 RESID 58 (A): N 125.331 125.331 127.853 -2.522 RESID 58 (A): HA 3.951 3.951 3.966 -0.015 RESID 58 (A): C 179.346 179.346 179.304 0.042 RESID 58 (A): CA 54.853 54.853 54.812 0.042 RESID 58 (A): CB 17.836 17.836 18.319 -0.483 RESID 58 (A): H 8.976 8.976 8.908 0.068 RESID 59 (D): N 116.879 116.879 116.908 -0.029 RESID 59 (D): HA 4.315 4.315 4.325 -0.010 RESID 59 (D): C 177.921 177.921 178.146 -0.225 RESID 59 (D): CA 57.133 57.133 57.143 -0.010 RESID 59 (D): CB 41.049 41.049 40.738 0.311 RESID 59 (D): H 8.484 8.484 8.573 -0.089 RESID 60 (E): N 118.157 118.157 119.254 -1.097 RESID 60 (E): HA 4.146 4.146 4.084 0.062 RESID 60 (E): C 179.567 179.567 179.004 0.563 RESID 60 (E): CA 58.737 58.737 58.926 -0.189 RESID 60 (E): CB 30.733 30.733 29.352 1.381 RESID 60 (E): H 7.737 7.737 7.746 -0.009 RESID 61 (I): N 120.988 120.988 119.582 1.406 RESID 61 (I): HA 3.654 3.654 3.639 0.015 RESID 61 (I): C 175.907 175.907 177.690 -1.783 RESID 61 (I): CA 64.350 64.350 65.664 -1.314 RESID 61 (I): CB 37.263 37.263 37.537 -0.274 RESID 61 (I): H 7.948 7.948 7.952 -0.004 RESID 62 (Q): N 116.321 116.321 118.173 -1.852 RESID 62 (Q): HA 3.886 3.886 3.988 -0.102 RESID 62 (Q): C 177.135 177.135 178.320 -1.185 RESID 62 (Q): CA 58.441 58.441 58.416 0.025 RESID 62 (Q): CB 29.241 29.241 28.043 1.198 RESID 62 (Q): H 8.062 8.062 7.621 0.441 RESID 63 (N): N 113.530 113.530 118.151 -4.621 RESID 63 (N): HA 4.837 4.837 4.522 0.315 RESID 63 (N): C 176.423 176.423 177.259 -0.836 RESID 63 (N): CA 54.726 54.726 55.601 -0.875 RESID 63 (N): CB 40.231 40.231 38.405 1.826 RESID 63 (N): H 8.157 8.157 8.260 -0.103 RESID 64 (T): N 112.828 112.828 115.514 -2.686 RESID 64 (T): HA 4.468 4.468 4.220 0.248 RESID 64 (T): C 174.900 174.900 175.396 -0.496 RESID 64 (T): CA 63.656 63.656 65.645 -1.989 RESID 64 (T): CB 70.069 70.069 69.441 0.628 RESID 64 (T): H 8.052 8.052 8.361 -0.309 RESID 65 (L): N 121.163 121.163 123.165 -2.002 RESID 65 (L): HA 4.452 4.452 4.527 -0.075 RESID 65 (L): C 177.970 177.970 175.595 2.375 RESID 65 (L): CA 55.758 55.758 54.051 1.706 RESID 65 (L): CB 41.971 41.971 40.685 1.286 RESID 65 (L): H 7.658 7.658 7.495 0.163 RESID 68 (P): HA 4.271 4.271 4.398 -0.127 RESID 68 (P): C 179.697 179.697 179.002 0.695 RESID 68 (P): CA 65.786 65.786 65.688 0.098 RESID 68 (P): CB 31.335 31.335 31.723 -0.388 RESID 69 (Q): N 117.154 117.154 116.095 1.059 RESID 69 (Q): HA 4.195 4.195 4.115 0.080 RESID 69 (Q): C 179.121 179.121 178.340 0.781 RESID 69 (Q): CA 58.598 58.598 58.554 0.044 RESID 69 (Q): CB 29.159 29.159 28.155 1.004 RESID 69 (Q): H 7.567 7.567 8.113 -0.546 RESID 70 (F): N 123.399 123.399 121.980 1.419 RESID 70 (F): HA 4.164 4.164 4.145 0.019 RESID 70 (F): C 176.816 176.816 177.266 -0.450 RESID 70 (F): CA 61.873 61.873 61.267 0.606 RESID 70 (F): CB 38.765 38.765 39.002 -0.237 RESID 70 (F): H 8.952 8.952 7.487 1.465 RESID 71 (Q): N 117.543 117.543 117.927 -0.384 RESID 71 (Q): HA 3.708 3.708 3.647 0.061 RESID 71 (Q): C 179.444 179.444 178.642 0.802 RESID 71 (Q): CA 59.289 59.289 59.172 0.117 RESID 71 (Q): CB 27.736 27.736 28.489 -0.753 RESID 71 (Q): H 8.548 8.548 8.829 -0.281 RESID 72 (Q): N 119.855 119.855 119.402 0.453 RESID 72 (Q): HA 4.146 4.146 4.032 0.114 RESID 72 (Q): C 178.830 178.830 178.310 0.520 RESID 72 (Q): CA 59.117 59.117 58.755 0.362 RESID 72 (Q): CB 28.608 28.608 28.586 0.022 RESID 72 (Q): H 7.924 7.924 7.789 0.135 RESID 73 (A): N 124.052 124.052 122.561 1.491 RESID 73 (A): HA 4.152 4.152 4.171 -0.019 RESID 73 (A): C 179.616 179.616 179.662 -0.046 RESID 73 (A): CA 55.371 55.371 54.772 0.599 RESID 73 (A): CB 16.831 16.831 18.581 -1.750 RESID 73 (A): H 7.947 7.947 8.016 -0.069 RESID 74 (L): N 117.950 117.950 118.822 -0.872 RESID 74 (L): HA 3.833 3.833 4.033 -0.200 RESID 74 (L): C 179.739 179.739 178.701 1.038 RESID 74 (L): CA 57.329 57.329 56.124 1.205 RESID 74 (L): CB 41.286 41.286 41.141 0.145 RESID 74 (L): H 8.414 8.414 8.385 0.029 RESID 75 (G): N 108.874 108.874 107.807 1.067 RESID 75 (G): C 176.939 176.939 175.720 1.219 RESID 75 (G): CA 47.108 47.108 47.364 -0.256 RESID 75 (G): H 8.131 8.131 7.944 0.187 RESID 76 (M): N 122.549 122.549 120.140 2.409 RESID 76 (M): HA 4.009 4.009 4.173 -0.164 RESID 76 (M): C 176.890 176.890 177.617 -0.727 RESID 76 (M): CA 59.240 59.240 58.610 0.630 RESID 76 (M): CB 33.773 33.773 32.277 1.496 RESID 76 (M): H 7.785 7.785 7.656 0.129 RESID 77 (F): N 118.831 118.831 121.949 -3.118 RESID 77 (F): HA 3.748 3.748 3.995 -0.247 RESID 77 (F): C 175.883 175.883 177.117 -1.234 RESID 77 (F): CA 61.756 61.756 62.000 -0.244 RESID 77 (F): CB 39.119 39.119 39.157 -0.038 RESID 77 (F): H 8.415 8.415 8.007 0.408 RESID 78 (S): N 114.446 114.446 115.252 -0.806 RESID 78 (S): HA 3.607 3.607 3.942 -0.335 RESID 78 (S): C 175.637 175.637 176.594 -0.957 RESID 78 (S): CA 61.685 61.685 61.545 0.140 RESID 78 (S): CB 62.908 62.908 62.903 0.005 RESID 78 (S): H 8.789 8.789 8.602 0.187 RESID 79 (A): N 123.856 123.856 123.455 0.401 RESID 79 (A): HA 3.880 3.880 3.890 -0.010 RESID 79 (A): C 180.082 180.082 178.854 1.228 RESID 79 (A): CA 54.847 54.847 54.735 0.112 RESID 79 (A): CB 17.305 17.305 17.862 -0.557 RESID 79 (A): H 7.339 7.339 8.015 -0.676 RESID 80 (A): N 120.779 120.779 120.478 0.301 RESID 80 (A): HA 3.889 3.889 3.614 0.275 RESID 80 (A): C 180.696 180.696 179.139 1.557 RESID 80 (A): CA 54.375 54.375 54.460 -0.085 RESID 80 (A): CB 18.152 18.152 18.225 -0.073 RESID 80 (A): H 7.615 7.615 7.604 0.011 RESID 81 (L): N 122.379 122.379 120.079 2.300 RESID 81 (L): HA 3.652 3.652 3.714 -0.062 RESID 81 (L): C 180.942 180.942 178.768 2.174 RESID 81 (L): CA 57.263 57.263 57.392 -0.129 RESID 81 (L): CB 41.313 41.313 41.691 -0.378 RESID 81 (L): H 8.774 8.774 7.866 0.908 RESID 82 (A): N 122.212 122.212 120.568 1.644 RESID 82 (A): HA 4.329 4.329 4.214 0.115 RESID 82 (A): C 178.044 178.044 179.832 -1.788 RESID 82 (A): CA 54.089 54.089 54.396 -0.307 RESID 82 (A): CB 18.152 18.152 18.154 -0.002 RESID 82 (A): H 8.244 8.244 8.395 -0.151 RESID 83 (S): N 110.518 110.518 113.358 -2.840 RESID 83 (S): HA 4.447 4.447 4.257 0.190 RESID 83 (S): C 175.760 175.760 175.598 0.162 RESID 83 (S): CA 59.827 59.827 59.140 0.687 RESID 83 (S): CB 64.836 64.836 63.200 1.636 RESID 83 (S): H 7.375 7.375 7.711 -0.336 RESID 84 (G): N 109.085 109.085 108.732 0.353 RESID 84 (G): C 176.374 176.374 176.238 0.136 RESID 84 (G): CA 46.059 46.059 45.964 0.095 RESID 84 (G): H 7.820 7.820 8.046 -0.226 RESID 85 (Q): N 116.221 116.221 119.972 -3.751 RESID 85 (Q): HA 4.237 4.237 4.110 0.127 RESID 85 (Q): C 176.693 176.693 176.159 0.534 RESID 85 (Q): CA 57.123 57.123 58.001 -0.878 RESID 85 (Q): CB 29.627 29.627 28.972 0.655 RESID 85 (Q): H 7.879 7.879 7.740 0.139 RESID 86 (L): N 114.634 114.634 118.216 -3.582 RESID 86 (L): HA 4.436 4.436 4.465 -0.029 RESID 86 (L): C 177.855 177.855 177.111 0.744 RESID 86 (L): CA 54.567 54.567 53.463 1.104 RESID 86 (L): CB 42.206 42.206 41.845 0.361 RESID 86 (L): H 8.193 8.193 7.459 0.734 RESID 87 (G): N 107.332 107.332 108.962 -1.630 RESID 87 (G): C 173.746 173.746 173.923 -0.177 RESID 87 (G): CA 49.321 49.321 47.445 1.876 RESID 87 (G): H 7.674 7.674 7.692 -0.018 RESID 88 (P): HA 4.450 4.450 4.285 0.165 RESID 88 (P): C 177.801 177.801 178.449 -0.648 RESID 88 (P): CA 64.842 64.842 65.201 -0.359 RESID 88 (P): CB 32.188 32.188 31.167 1.021 RESID 89 (L): N 114.355 114.355 117.081 -2.726 RESID 89 (L): HA 4.392 4.392 4.133 0.259 RESID 89 (L): C 178.461 178.461 179.029 -0.568 RESID 89 (L): CA 55.564 55.564 57.222 -1.658 RESID 89 (L): CB 42.794 42.794 41.266 1.528 RESID 89 (L): H 7.515 7.515 8.045 -0.530 RESID 90 (M): N 114.141 114.141 118.782 -4.641 RESID 90 (M): HA 4.957 4.957 4.672 0.285 RESID 90 (M): C 177.381 177.381 177.929 -0.548 RESID 90 (M): CA 55.778 55.778 56.068 -0.290 RESID 90 (M): CB 31.794 31.794 31.298 0.496 RESID 90 (M): H 7.795 7.795 8.228 -0.433 RESID 91 (C): N 116.330 116.330 117.405 -1.075 RESID 91 (C): HA 4.422 4.422 4.322 0.100 RESID 91 (C): C 175.932 175.932 176.821 -0.889 RESID 91 (C): CA 60.075 60.075 60.578 -0.503 RESID 91 (C): CB 27.156 27.156 27.018 0.138 RESID 91 (C): H 8.027 8.027 7.837 0.190 RESID 92 (Q): N 118.006 118.006 120.041 -2.035 RESID 92 (Q): HA 4.364 4.364 4.084 0.280 RESID 92 (Q): C 175.932 175.932 176.480 -0.548 RESID 92 (Q): CA 56.673 56.673 57.671 -0.998 RESID 92 (Q): CB 28.813 28.813 27.741 1.071 RESID 92 (Q): H 7.385 7.385 7.472 -0.087 RESID 93 (F): N 116.985 116.985 118.709 -1.724 RESID 93 (F): HA 4.837 4.837 4.700 0.137 RESID 93 (F): C 175.465 175.465 175.785 -0.320 RESID 93 (F): CA 58.373 58.373 57.904 0.469 RESID 93 (F): CB 40.326 40.326 39.423 0.903 RESID 93 (F): H 7.549 7.549 7.170 0.379 RESID 94 (G): N 110.198 110.198 109.183 1.015 RESID 94 (G): C 174.728 174.728 174.950 -0.222 RESID 94 (G): CA 46.713 46.713 45.533 1.180 RESID 94 (G): H 8.394 8.394 7.476 0.918 RESID 95 (L): N 118.734 118.734 122.085 -3.351 RESID 95 (L): HA 4.481 4.481 4.561 -0.080 RESID 95 (L): C 173.992 173.992 175.277 -1.285 RESID 95 (L): CA 53.115 53.115 53.151 -0.036 RESID 95 (L): CB 40.183 40.183 42.136 -1.953 RESID 95 (L): H 8.007 8.007 7.583 0.424 RESID 96 (P): HA 4.501 4.501 4.375 0.126 RESID 96 (P): C 177.779 177.779 177.535 0.244 RESID 96 (P): CA 62.721 62.721 63.090 -0.369 RESID 96 (P): CB 32.309 32.309 32.350 -0.041 RESID 97 (A): N 128.262 128.262 127.900 0.362 RESID 97 (A): HA 4.014 4.014 4.059 -0.045 RESID 97 (A): C 180.402 180.402 179.033 1.369 RESID 97 (A): CA 55.863 55.863 55.071 0.792 RESID 97 (A): CB 18.112 18.112 19.038 -0.926 RESID 97 (A): H 9.103 9.103 8.630 0.473 RESID 98 (E): N 116.009 116.009 118.199 -2.190 RESID 98 (E): HA 4.074 4.074 4.079 -0.005 RESID 98 (E): C 179.861 179.861 177.879 1.982 RESID 98 (E): CA 59.867 59.867 58.855 1.012 RESID 98 (E): CB 29.281 29.281 28.119 1.162 RESID 98 (E): H 9.711 9.711 8.722 0.989 RESID 99 (A): N 121.813 121.813 123.786 -1.973 RESID 99 (A): HA 4.001 4.001 4.114 -0.113 RESID 99 (A): C 178.535 178.535 179.441 -0.906 RESID 99 (A): CA 54.696 54.696 54.606 0.090 RESID 99 (A): CB 18.322 18.322 17.962 0.360 RESID 99 (A): H 7.652 7.652 7.767 -0.115 RESID 100 (V): N 120.280 120.280 118.817 1.463 RESID 100 (V): HA 3.396 3.396 3.799 -0.403 RESID 100 (V): C 178.363 178.363 177.477 0.886 RESID 100 (V): CA 67.552 67.552 66.105 1.447 RESID 100 (V): CB 31.645 31.645 31.975 -0.330 RESID 100 (V): H 7.575 7.575 8.769 -1.194 RESID 101 (E): N 119.439 119.439 120.358 -0.919 RESID 101 (E): HA 4.195 4.195 4.019 0.176 RESID 101 (E): C 178.953 178.953 178.483 0.470 RESID 101 (E): CA 59.366 59.366 59.413 -0.046 RESID 101 (E): CB 29.160 29.160 29.161 -0.001 RESID 101 (E): H 8.321 8.321 8.071 0.250 RESID 102 (A): N 120.423 120.423 121.676 -1.253 RESID 102 (A): HA 4.245 4.245 4.101 0.144 RESID 102 (A): C 180.156 180.156 179.729 0.427 RESID 102 (A): CA 55.210 55.210 55.186 0.024 RESID 102 (A): CB 18.152 18.152 18.140 0.012 RESID 102 (A): H 7.558 7.558 8.057 -0.499 RESID 103 (A): N 119.493 119.493 120.749 -1.256 RESID 103 (A): HA 3.903 3.903 3.867 0.036 RESID 103 (A): C 180.328 180.328 179.447 0.881 RESID 103 (A): CA 54.802 54.802 55.153 -0.351 RESID 103 (A): CB 18.123 18.123 18.153 -0.030 RESID 103 (A): H 8.425 8.425 8.423 0.002 RESID 104 (N): N 119.350 119.350 115.735 3.615 RESID 104 (N): HA 4.583 4.583 4.472 0.111 RESID 104 (N): C 176.792 176.792 177.317 -0.525 RESID 104 (N): CA 56.005 56.005 55.803 0.202 RESID 104 (N): CB 38.334 38.334 38.836 -0.502 RESID 104 (N): H 8.401 8.401 8.069 0.332 RESID 105 (K): N 117.002 117.002 116.873 0.129 RESID 105 (K): HA 4.360 4.360 4.215 0.145 RESID 105 (K): C 176.718 176.718 177.956 -1.238 RESID 105 (K): CA 56.252 56.252 56.363 -0.111 RESID 105 (K): CB 33.310 33.310 32.640 0.670 RESID 105 (K): H 7.657 7.657 8.290 -0.633 RESID 106 (G): N 108.960 108.960 108.466 0.494 RESID 106 (G): C 173.034 173.034 173.657 -0.623 RESID 106 (G): CA 46.114 46.114 44.922 1.192 RESID 106 (G): H 7.737 7.737 8.042 -0.305 RESID 107 (D): N 118.849 118.849 120.792 -1.943 RESID 107 (D): HA 4.749 4.749 5.016 -0.267 RESID 107 (D): C 175.318 175.318 176.140 -0.822 RESID 107 (D): CA 52.259 52.259 52.760 -0.501 RESID 107 (D): CB 42.032 42.032 42.044 -0.012 RESID 107 (D): H 7.790 7.790 8.428 -0.638 RESID 108 (V): N 125.282 125.282 122.596 2.686 RESID 108 (V): HA 3.483 3.483 4.045 -0.562 RESID 108 (V): C 177.209 177.209 177.215 -0.006 RESID 108 (V): CA 66.569 66.569 64.842 1.727 RESID 108 (V): CB 32.054 32.054 31.932 0.122 RESID 108 (V): H 8.404 8.404 8.564 -0.160 RESID 109 (E): N 120.548 120.548 121.757 -1.209 RESID 109 (E): HA 4.000 4.000 4.135 -0.135 RESID 109 (E): C 179.149 179.149 178.686 0.463 RESID 109 (E): CA 60.077 60.077 59.397 0.680 RESID 109 (E): CB 29.180 29.180 29.348 -0.168 RESID 109 (E): H 8.308 8.308 7.880 0.428 RESID 110 (A): N 121.703 121.703 122.587 -0.884 RESID 110 (A): HA 4.088 4.088 4.139 -0.051 RESID 110 (A): C 180.402 180.402 179.403 0.999 RESID 110 (A): CA 54.343 54.343 55.096 -0.753 RESID 110 (A): CB 18.192 18.192 18.342 -0.150 RESID 110 (A): H 8.186 8.186 9.356 -1.170 RESID 111 (F): N 122.282 122.282 120.013 2.269 RESID 111 (F): HA 3.808 3.808 4.082 -0.274 RESID 111 (F): C 175.613 175.613 176.709 -1.096 RESID 111 (F): CA 62.696 62.696 61.521 1.175 RESID 111 (F): CB 39.629 39.629 39.188 0.441 RESID 111 (F): H 8.368 8.368 7.954 0.414 RESID 112 (A): N 120.772 120.772 121.606 -0.834 RESID 112 (A): HA 3.758 3.758 3.844 -0.086 RESID 112 (A): C 179.297 179.297 179.115 0.182 RESID 112 (A): CA 55.634 55.634 55.749 -0.116 RESID 112 (A): CB 18.156 18.156 18.089 0.067 RESID 112 (A): H 8.527 8.527 8.287 0.240 RESID 113 (K): N 116.702 116.702 118.946 -2.244 RESID 113 (K): HA 3.955 3.955 3.982 -0.027 RESID 113 (K): C 178.830 178.830 178.356 0.474 RESID 113 (K): CA 59.289 59.289 59.219 0.070 RESID 113 (K): CB 32.260 32.260 32.677 -0.417 RESID 113 (K): H 8.104 8.104 7.995 0.109 RESID 114 (A): N 120.004 120.004 121.683 -1.679 RESID 114 (A): HA 4.100 4.100 4.026 0.074 RESID 114 (A): C 179.714 179.714 180.053 -0.339 RESID 114 (A): CA 54.038 54.038 54.925 -0.887 RESID 114 (A): CB 18.533 18.533 18.265 0.268 RESID 114 (A): H 7.846 7.846 8.196 -0.350 RESID 115 (M): N 114.796 114.796 118.153 -3.357 RESID 115 (M): HA 4.413 4.413 3.955 0.458 RESID 115 (M): C 178.093 178.093 178.503 -0.410 RESID 115 (M): CA 54.660 54.660 57.657 -2.997 RESID 115 (M): CB 29.704 29.704 31.786 -2.082 RESID 115 (M): H 7.505 7.505 8.142 -0.637 RESID 116 (Q): N 120.694 120.694 117.430 3.264 RESID 116 (Q): HA 4.112 4.112 4.040 0.072 RESID 116 (Q): C 176.939 176.939 177.845 -0.906 RESID 116 (Q): CA 57.802 57.802 57.981 -0.179 RESID 116 (Q): CB 29.204 29.204 27.794 1.410 RESID 116 (Q): H 7.888 7.888 7.873 0.015 RESID 117 (N): N 117.693 117.693 116.802 0.891 RESID 117 (N): HA 4.647 4.647 4.659 -0.012 RESID 117 (N): C 175.367 175.367 175.753 -0.386 RESID 117 (N): CA 53.878 53.878 54.872 -0.994 RESID 117 (N): CB 38.624 38.624 38.898 -0.273 RESID 117 (N): H 8.235 8.235 7.795 0.440 RESID 118 (N): N 118.439 118.439 115.877 2.562 RESID 118 (N): HA 4.716 4.716 4.841 -0.125 RESID 118 (N): C 174.385 174.385 174.739 -0.354 RESID 118 (N): CA 53.760 53.760 52.639 1.121 RESID 118 (N): CB 39.669 39.669 40.147 -0.478 RESID 118 (N): H 7.934 7.934 7.724 0.210 RESID 119 (A): N 123.366 123.366 122.235 1.131 RESID 119 (A): HA 4.324 4.324 4.202 0.122 RESID 119 (A): C 177.234 177.234 177.685 -0.451 RESID 119 (A): CA 52.573 52.573 54.263 -1.690 RESID 119 (A): CB 19.199 19.199 19.249 -0.050 RESID 119 (A): H 7.889 7.889 7.629 0.260 RESID 120 (K): N 121.786 121.786 118.633 3.153 RESID 120 (K): HA 4.600 4.600 4.711 -0.111 RESID 120 (K): C 174.483 174.483 175.242 -0.759 RESID 120 (K): CA 54.155 54.155 53.112 1.043 RESID 120 (K): CB 32.545 32.545 32.950 -0.405 RESID 120 (K): H 8.212 8.212 8.004 0.208 RESID 121 (P): HA 4.423 4.423 4.589 -0.166 RESID 121 (P): C 176.976 176.976 175.820 1.156 RESID 121 (P): CA 63.133 63.133 62.760 0.373 RESID 121 (P): CB 32.061 32.061 32.282 -0.221 RESID 122 (E): N 121.477 121.477 120.846 0.631 RESID 122 (E): HA 4.250 4.250 4.462 -0.212 RESID 122 (E): C 176.423 176.423 176.278 0.145 RESID 122 (E): CA 56.702 56.702 55.940 0.762 RESID 122 (E): CB 30.255 30.255 30.498 -0.243 RESID 122 (E): H 8.624 8.624 8.209 0.415 RESID 123 (Q): N 122.463 122.463 124.155 -1.692 RESID 123 (Q): HA 4.360 4.360 4.285 0.075 RESID 123 (Q): C 175.637 175.637 176.204 -0.567 RESID 123 (Q): CA 55.728 55.728 56.161 -0.433 RESID 123 (Q): CB 29.638 29.638 29.435 0.203 RESID 123 (Q): H 8.476 8.476 8.648 -0.172 RESID 124 (K): N 123.793 123.793 116.716 7.077 RESID 124 (K): HA 4.355 4.355 3.964 0.391 RESID 124 (K): C 176.497 176.497 176.362 0.135 RESID 124 (K): CA 56.221 56.221 57.214 -0.993 RESID 124 (K): CB 33.133 33.133 31.394 1.739 RESID 124 (K): H 8.484 8.484 8.470 0.014 RESID 125 (E): N 122.779 122.779 118.836 3.943 RESID 125 (E): HA 4.270 4.270 4.287 -0.017 RESID 125 (E): C 176.963 176.963 177.300 -0.337 RESID 125 (E): CA 56.769 56.769 56.623 0.146 RESID 125 (E): CB 30.225 30.225 30.264 -0.039 RESID 125 (E): H 8.588 8.588 8.267 0.321 RESID 126 (G): N 110.231 110.231 110.197 0.034 RESID 126 (G): C 173.844 173.844 173.205 0.639 RESID 126 (G): CA 45.272 45.272 44.543 0.729 RESID 126 (G): H 8.502 8.502 8.078 0.424 RESID 127 (D): N 120.753 120.753 121.287 -0.534 RESID 127 (D): HA 4.692 4.692 4.744 -0.052 RESID 127 (D): C 176.718 176.718 174.947 1.771 RESID 127 (D): CA 54.349 54.349 54.365 -0.016 RESID 127 (D): CB 41.333 41.333 41.637 -0.304 RESID 127 (D): H 8.285 8.285 8.384 -0.099 RESID 128 (T): N 114.639 114.639 120.532 -5.893 RESID 128 (T): HA 4.312 4.312 4.520 -0.208 RESID 128 (T): C 174.704 174.704 175.180 -0.476 RESID 128 (T): CA 62.087 62.087 62.370 -0.283 RESID 128 (T): CB 69.695 69.695 69.719 -0.024 RESID 128 (T): H 8.192 8.192 8.282 -0.090 RESID 129 (K): N 123.646 123.646 125.950 -2.304 RESID 129 (K): HA 4.358 4.358 4.199 0.159 RESID 129 (K): C 176.251 176.251 177.034 -0.783 RESID 129 (K): CA 56.548 56.548 58.673 -2.125 RESID 129 (K): CB 32.900 32.900 32.691 0.209 RESID 129 (K): H 8.363 8.363 8.650 -0.287 RESID 130 (D): N 121.474 121.474 117.293 4.181 RESID 130 (D): HA 4.572 4.572 4.626 -0.054 RESID 130 (D): C 175.910 175.910 175.688 0.222 RESID 130 (D): CA 54.343 54.343 54.410 -0.068 RESID 130 (D): CB 41.276 41.276 41.495 -0.219 RESID 130 (D): H 8.368 8.368 8.166 0.202 RESID 131 (K): N 121.960 121.960 118.211 3.749 RESID 131 (K): HA 4.309 4.309 4.449 -0.140 RESID 131 (K): C 176.423 176.423 174.832 1.591 RESID 131 (K): CA 56.267 56.267 55.681 0.586 RESID 131 (K): CB 33.002 33.002 34.930 -1.928 RESID 131 (K): H 8.180 8.180 7.507 0.673 RESID 132 (K): N 123.479 123.479 120.289 3.190 RESID 132 (K): HA 4.347 4.347 4.450 -0.103 RESID 132 (K): C 176.399 176.399 174.542 1.857 RESID 132 (K): CA 56.221 56.221 56.308 -0.087 RESID 132 (K): CB 32.979 32.979 33.255 -0.276 RESID 132 (K): H 8.473 8.473 8.553 -0.080 RESID 133 (D): N 121.882 121.882 120.017 1.865 RESID 133 (D): HA 4.597 4.597 4.716 -0.119 RESID 133 (D): C 176.234 176.234 175.671 0.563 RESID 133 (D): CA 54.766 54.766 53.443 1.323 RESID 133 (D): CB 41.095 41.095 41.719 -0.624 RESID 133 (D): H 8.434 8.434 7.803 0.631 RESID 134 (E): N 120.653 120.653 121.167 -0.514 RESID 134 (E): HA 4.304 4.304 4.349 -0.045 RESID 134 (E): C 176.448 176.448 176.095 0.353 RESID 134 (E): CA 56.717 56.717 56.347 0.369 RESID 134 (E): CB 30.281 30.281 30.291 -0.010 RESID 134 (E): H 8.371 8.371 8.477 -0.106 RESID 135 (E): N 121.474 121.474 125.106 -3.632 RESID 135 (E): HA 4.309 4.309 4.445 -0.136 RESID 135 (E): C 176.521 176.521 176.313 0.208 RESID 135 (E): CA 56.648 56.648 55.655 0.993 RESID 135 (E): CB 30.298 30.298 30.739 -0.441 RESID 135 (E): H 8.381 8.381 8.352 0.029 RESID 136 (E): N 122.057 122.057 120.352 1.705 RESID 136 (E): HA 4.269 4.269 4.087 0.182 RESID 136 (E): C 176.079 176.079 175.666 0.413 RESID 136 (E): CA 56.562 56.562 56.891 -0.329 RESID 136 (E): CB 30.563 30.563 29.264 1.299 RESID 136 (E): H 8.386 8.386 8.622 -0.236 RESID 137 (D): N 121.857 121.857 119.649 2.208 RESID 137 (D): HA 4.609 4.609 4.457 0.152 RESID 137 (D): C 176.251 176.251 175.970 0.281 RESID 137 (D): CA 54.317 54.317 54.749 -0.432 RESID 137 (D): CB 41.101 41.101 39.527 1.574 RESID 137 (D): H 8.446 8.446 8.300 0.146 RESID 138 (M): N 121.949 121.949 118.163 3.786 RESID 138 (M): HA 4.529 4.529 3.877 0.652 RESID 138 (M): C 176.262 176.262 176.080 0.182 RESID 138 (M): CA 55.436 55.436 57.673 -2.237 RESID 138 (M): CB 32.717 32.717 31.540 1.177 RESID 138 (M): H 8.369 8.369 8.494 -0.125 RESID 139 (S): N 117.507 117.507 114.971 2.536 RESID 139 (S): HA 4.410 4.410 4.066 0.344 RESID 139 (S): C 174.483 174.483 174.309 0.174 RESID 139 (S): CA 58.694 58.694 60.082 -1.388 RESID 139 (S): CB 63.743 63.743 61.154 2.589 RESID 139 (S): H 8.448 8.448 8.370 0.078 RESID 140 (L): N 124.863 124.863 119.193 5.670 RESID 140 (L): HA 4.417 4.417 4.586 -0.169 RESID 140 (L): C 176.300 176.300 177.719 -1.419 RESID 140 (L): CA 55.087 55.087 55.737 -0.650 RESID 140 (L): CB 42.337 42.337 42.589 -0.252 RESID 140 (L): H 8.322 8.322 7.999 0.323 N HA C CA CB H RESID 3 (A): -2.527 -0.270 0.794 0.809 -0.613 -0.003 RESID 4 (I): -2.616 -0.191 0.410 1.165 0.086 -0.277 RESID 5 (L): -3.947 -0.052 1.317 0.587 0.721 -0.509 RESID 6 (A): -4.232 -0.268 0.972 0.826 -0.405 0.219 RESID 7 (T): -6.748 0.192 -0.023 -1.372 1.113 -0.614 RESID 8 (M): 2.774 -0.054 -0.100 0.116 0.343 0.091 RESID 9 (N): 1.761 0.228 0.539 -0.271 0.023 0.535 RESID 10 (V): 1.572 0.523 -0.409 -2.731 1.746 -0.469 RESID 11 (P): ----- 0.038 0.029 -0.399 -0.090 ----- RESID 12 (A): 3.715 0.160 0.875 0.580 0.778 0.726 RESID 13 (G): -2.367 ----- -2.351 -0.984 ----- -1.008 RESID 14 (P): ----- -0.051 -1.023 -1.825 -0.116 ----- RESID 15 (A): 4.026 -0.051 -0.226 0.471 -0.941 0.488 RESID 16 (G): 1.799 ----- 0.386 0.501 ----- 0.414 RESID 17 (G): -1.439 ----- -0.629 0.025 ----- -0.065 RESID 18 (Q): 1.003 -0.070 -0.290 0.706 1.056 0.122 RESID 19 (Q): -3.134 0.110 -0.535 -1.664 0.635 -0.179 RESID 20 (V): 1.582 -0.172 0.502 0.498 3.376 0.249 RESID 21 (D): -0.934 -0.026 0.359 -0.073 -1.080 0.805 RESID 22 (L): 0.795 -0.018 0.330 -0.171 1.407 0.260 RESID 23 (A): -0.192 -0.486 -1.270 -0.032 -0.377 0.670 RESID 24 (S): -3.402 0.016 -1.560 -1.285 0.180 -0.293 RESID 25 (V): -2.270 0.301 -0.185 -0.666 1.526 -0.398 RESID 26 (L): 0.614 -0.162 -1.566 -0.772 -2.833 0.377 RESID 27 (T): -5.190 -0.252 -0.326 0.763 -0.609 -1.740 RESID 28 (P): ----- 0.135 -0.497 0.951 0.523 ----- RESID 29 (E): -1.199 -0.346 -0.307 1.121 0.415 -0.364 RESID 30 (I): -1.582 0.055 0.253 -0.631 0.481 -0.133 RESID 31 (M): -3.549 0.222 1.205 -0.787 -0.172 0.822 RESID 32 (A): -0.069 -0.083 -1.220 0.818 -0.309 0.934 RESID 33 (P): ----- -0.003 0.934 0.619 -0.153 ----- RESID 34 (I): -0.705 0.367 -0.731 0.598 0.818 -0.891 RESID 35 (L): -4.948 -0.341 -0.898 -0.274 0.718 -0.108 RESID 36 (A): -2.776 -0.204 -0.447 -0.385 -0.101 -0.037 RESID 37 (N): 1.599 -0.188 -0.214 2.775 1.079 -0.388 RESID 38 (A): 0.441 -0.168 1.080 0.638 0.114 0.227 RESID 39 (D): 0.049 -0.088 0.687 0.095 -0.548 -0.139 RESID 40 (V): 6.957 -0.390 0.916 1.564 -0.369 1.018 RESID 41 (Q): -3.389 -0.297 0.018 1.666 -1.560 0.857 RESID 42 (E): -2.441 -0.009 0.185 0.496 0.273 -0.564 RESID 43 (R): -0.783 0.015 -0.746 -1.180 0.035 -0.124 RESID 44 (L): -1.905 0.028 -1.477 -0.175 -0.374 0.096 RESID 45 (L): -2.298 0.027 -1.113 -0.711 1.172 -1.209 RESID 46 (P): ----- 0.062 -0.340 0.421 -0.164 ----- RESID 47 (Y): 1.138 -0.207 -0.450 0.255 -0.387 0.276 RESID 48 (L): -0.037 0.274 -0.329 0.232 1.201 0.268 RESID 49 (P): ----- -0.217 0.226 0.163 -0.484 ----- RESID 50 (S): -2.059 -0.071 0.424 -0.479 0.024 -0.093 RESID 51 (G): 0.514 ----- 0.088 0.225 ----- 0.035 RESID 52 (E): -0.986 -0.215 -0.108 0.710 -0.987 -0.054 RESID 53 (S): -1.666 -0.102 -0.735 0.179 -0.133 0.105 RESID 54 (L): -0.180 -0.062 0.087 0.117 -0.538 0.250 RESID 55 (P): ----- -0.020 -1.120 -0.003 -0.322 ----- RESID 56 (Q): -3.179 0.265 0.232 -0.572 2.304 0.007 RESID 57 (T): -1.251 0.193 -0.745 0.489 1.197 -0.049 RESID 58 (A): -2.522 -0.015 0.042 0.042 -0.483 0.068 RESID 59 (D): -0.029 -0.010 -0.225 -0.010 0.311 -0.089 RESID 60 (E): -1.097 0.062 0.563 -0.189 1.381 -0.009 RESID 61 (I): 1.406 0.015 -1.783 -1.314 -0.274 -0.004 RESID 62 (Q): -1.852 -0.102 -1.185 0.025 1.198 0.441 RESID 63 (N): -4.621 0.315 -0.836 -0.875 1.826 -0.103 RESID 64 (T): -2.686 0.248 -0.496 -1.989 0.628 -0.309 RESID 65 (L): -2.002 -0.075 2.375 1.706 1.286 0.163 RESID 68 (P): ----- -0.127 0.695 0.098 -0.388 ----- RESID 69 (Q): 1.059 0.080 0.781 0.044 1.004 -0.546 RESID 70 (F): 1.419 0.019 -0.450 0.606 -0.237 1.465 RESID 71 (Q): -0.384 0.061 0.802 0.117 -0.753 -0.281 RESID 72 (Q): 0.453 0.114 0.520 0.362 0.022 0.135 RESID 73 (A): 1.491 -0.019 -0.046 0.599 -1.750 -0.069 RESID 74 (L): -0.872 -0.200 1.038 1.205 0.145 0.029 RESID 75 (G): 1.067 ----- 1.219 -0.256 ----- 0.187 RESID 76 (M): 2.409 -0.164 -0.727 0.630 1.496 0.129 RESID 77 (F): -3.118 -0.247 -1.234 -0.244 -0.038 0.408 RESID 78 (S): -0.806 -0.335 -0.957 0.140 0.005 0.187 RESID 79 (A): 0.401 -0.010 1.228 0.112 -0.557 -0.676 RESID 80 (A): 0.301 0.275 1.557 -0.085 -0.073 0.011 RESID 81 (L): 2.300 -0.062 2.174 -0.129 -0.378 0.908 RESID 82 (A): 1.644 0.115 -1.788 -0.307 -0.002 -0.151 RESID 83 (S): -2.840 0.190 0.162 0.687 1.636 -0.336 RESID 84 (G): 0.353 ----- 0.136 0.095 ----- -0.226 RESID 85 (Q): -3.751 0.127 0.534 -0.878 0.655 0.139 RESID 86 (L): -3.582 -0.029 0.744 1.104 0.361 0.734 RESID 87 (G): -1.630 ----- -0.177 1.876 ----- -0.018 RESID 88 (P): ----- 0.165 -0.648 -0.359 1.021 ----- RESID 89 (L): -2.726 0.259 -0.568 -1.658 1.528 -0.530 RESID 90 (M): -4.641 0.285 -0.548 -0.290 0.496 -0.433 RESID 91 (C): -1.075 0.100 -0.889 -0.503 0.138 0.190 RESID 92 (Q): -2.035 0.280 -0.548 -0.998 1.071 -0.087 RESID 93 (F): -1.724 0.137 -0.320 0.469 0.903 0.379 RESID 94 (G): 1.015 ----- -0.222 1.180 ----- 0.918 RESID 95 (L): -3.351 -0.080 -1.285 -0.036 -1.953 0.424 RESID 96 (P): ----- 0.126 0.244 -0.369 -0.041 ----- RESID 97 (A): 0.362 -0.045 1.369 0.792 -0.926 0.473 RESID 98 (E): -2.190 -0.005 1.982 1.012 1.162 0.989 RESID 99 (A): -1.973 -0.113 -0.906 0.090 0.360 -0.115 RESID 100 (V): 1.463 -0.403 0.886 1.447 -0.330 -1.194 RESID 101 (E): -0.919 0.176 0.470 -0.046 -0.001 0.250 RESID 102 (A): -1.253 0.144 0.427 0.024 0.012 -0.499 RESID 103 (A): -1.256 0.036 0.881 -0.351 -0.030 0.002 RESID 104 (N): 3.615 0.111 -0.525 0.202 -0.502 0.332 RESID 105 (K): 0.129 0.145 -1.238 -0.111 0.670 -0.633 RESID 106 (G): 0.494 ----- -0.623 1.192 ----- -0.305 RESID 107 (D): -1.943 -0.267 -0.822 -0.501 -0.012 -0.638 RESID 108 (V): 2.686 -0.562 -0.006 1.727 0.122 -0.160 RESID 109 (E): -1.209 -0.135 0.463 0.680 -0.168 0.428 RESID 110 (A): -0.884 -0.051 0.999 -0.753 -0.150 -1.170 RESID 111 (F): 2.269 -0.274 -1.096 1.175 0.441 0.414 RESID 112 (A): -0.834 -0.086 0.182 -0.116 0.067 0.240 RESID 113 (K): -2.244 -0.027 0.474 0.070 -0.417 0.109 RESID 114 (A): -1.679 0.074 -0.339 -0.887 0.268 -0.350 RESID 115 (M): -3.357 0.458 -0.410 -2.997 -2.082 -0.637 RESID 116 (Q): 3.264 0.072 -0.906 -0.179 1.410 0.015 RESID 117 (N): 0.891 -0.012 -0.386 -0.994 -0.273 0.440 RESID 118 (N): 2.562 -0.125 -0.354 1.121 -0.478 0.210 RESID 119 (A): 1.131 0.122 -0.451 -1.690 -0.050 0.260 RESID 120 (K): 3.153 -0.111 -0.759 1.043 -0.405 0.208 RESID 121 (P): ----- -0.166 1.156 0.373 -0.221 ----- RESID 122 (E): 0.631 -0.212 0.145 0.762 -0.243 0.415 RESID 123 (Q): -1.692 0.075 -0.567 -0.433 0.203 -0.172 RESID 124 (K): 7.077 0.391 0.135 -0.993 1.739 0.014 RESID 125 (E): 3.943 -0.017 -0.337 0.146 -0.039 0.321 RESID 126 (G): 0.034 ----- 0.639 0.729 ----- 0.424 RESID 127 (D): -0.534 -0.052 1.771 -0.016 -0.304 -0.099 RESID 128 (T): -5.893 -0.208 -0.476 -0.283 -0.024 -0.090 RESID 129 (K): -2.304 0.159 -0.783 -2.125 0.209 -0.287 RESID 130 (D): 4.181 -0.054 0.222 -0.068 -0.219 0.202 RESID 131 (K): 3.749 -0.140 1.591 0.586 -1.928 0.673 RESID 132 (K): 3.190 -0.103 1.857 -0.087 -0.276 -0.080 RESID 133 (D): 1.865 -0.119 0.563 1.323 -0.624 0.631 RESID 134 (E): -0.514 -0.045 0.353 0.369 -0.010 -0.106 RESID 135 (E): -3.632 -0.136 0.208 0.993 -0.441 0.029 RESID 136 (E): 1.705 0.182 0.413 -0.329 1.299 -0.236 RESID 137 (D): 2.208 0.152 0.281 -0.432 1.574 0.146 RESID 138 (M): 3.786 0.652 0.182 -2.237 1.177 -0.125 RESID 139 (S): 2.536 0.344 0.174 -1.388 2.589 0.078 RESID 140 (L): 5.670 -0.169 -1.419 -0.650 -0.252 0.323 DATA CS_STAT_INFO N RMS: 2.597 ppm Count: 125 Average Difference: 0.379 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 147 Average Difference: -0.025 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 137 Average Difference: 0.026 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 137 Average Difference: -0.016 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 127 Average Difference: -0.174 +/- 0.926 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 125 Average Difference: -0.031 +/- 0.488 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.933 -0.172 RESID 2 (N): C 174.709 174.709 174.332 0.377 RESID 2 (N): CA 53.175 53.175 52.741 0.434 RESID 2 (N): CB 38.867 38.867 38.458 0.409 RESID 3 (A): N 124.754 124.754 126.630 -1.876 RESID 3 (A): HA 4.324 4.324 4.583 -0.259 RESID 3 (A): C 177.470 177.470 177.162 0.308 RESID 3 (A): CA 52.663 52.663 52.143 0.520 RESID 3 (A): CB 19.151 19.151 20.436 -1.285 RESID 3 (A): H 8.386 8.386 8.431 -0.045 RESID 4 (I): N 120.292 120.292 124.628 -4.336 RESID 4 (I): HA 4.113 4.113 4.151 -0.038 RESID 4 (I): C 176.178 176.178 175.204 0.974 RESID 4 (I): CA 61.180 61.180 61.216 -0.036 RESID 4 (I): CB 38.334 38.334 36.986 1.348 RESID 4 (I): H 8.148 8.148 8.341 -0.193 RESID 5 (L): N 126.295 126.295 129.368 -3.073 RESID 5 (L): HA 4.383 4.383 4.656 -0.273 RESID 5 (L): C 176.963 176.963 176.307 0.656 RESID 5 (L): CA 55.147 55.147 54.104 1.043 RESID 5 (L): CB 42.287 42.287 43.921 -1.634 RESID 5 (L): H 8.244 8.244 8.023 0.221 RESID 6 (A): N 124.823 124.823 130.002 -5.179 RESID 6 (A): HA 4.375 4.375 4.365 0.010 RESID 6 (A): C 177.810 177.810 177.710 0.100 RESID 6 (A): CA 52.604 52.604 52.535 0.069 RESID 6 (A): CB 19.279 19.279 18.949 0.330 RESID 6 (A): H 8.292 8.292 8.847 -0.555 RESID 7 (T): N 112.380 112.380 121.156 -8.776 RESID 7 (T): HA 4.326 4.326 4.328 -0.002 RESID 7 (T): C 174.508 174.508 173.625 0.883 RESID 7 (T): CA 61.742 61.742 62.942 -1.200 RESID 7 (T): CB 69.804 69.804 68.509 1.295 RESID 7 (T): H 8.009 8.009 8.688 -0.679 RESID 8 (M): N 122.058 122.058 122.610 -0.552 RESID 8 (M): HA 4.529 4.529 4.617 -0.088 RESID 8 (M): C 175.564 175.564 173.816 1.748 RESID 8 (M): CA 55.501 55.501 55.588 -0.087 RESID 8 (M): CB 33.045 33.045 34.219 -1.174 RESID 8 (M): H 8.274 8.274 7.784 0.490 RESID 9 (N): N 120.173 120.173 122.695 -2.522 RESID 9 (N): HA 4.723 4.723 5.302 -0.579 RESID 9 (N): C 174.505 174.505 173.302 1.203 RESID 9 (N): CA 53.376 53.376 52.233 1.143 RESID 9 (N): CB 38.973 38.973 40.067 -1.094 RESID 9 (N): H 8.463 8.463 8.485 -0.022 RESID 10 (V): N 121.649 121.649 116.233 5.416 RESID 10 (V): HA 4.427 4.427 4.655 -0.228 RESID 10 (V): C 174.237 174.237 174.121 0.116 RESID 10 (V): CA 59.809 59.809 60.400 -0.591 RESID 10 (V): CB 32.642 32.642 33.332 -0.690 RESID 10 (V): H 8.124 8.124 8.608 -0.484 RESID 11 (P): HA 4.411 4.411 4.283 0.128 RESID 11 (P): C 176.429 176.429 176.799 -0.370 RESID 11 (P): CA 63.129 63.129 63.852 -0.723 RESID 11 (P): CB 32.099 32.099 31.944 0.155 RESID 12 (A): N 124.526 124.526 120.677 3.849 RESID 12 (A): HA 4.364 4.364 4.136 0.228 RESID 12 (A): C 177.884 177.884 177.430 0.454 RESID 12 (A): CA 52.258 52.258 51.989 0.269 RESID 12 (A): CB 19.434 19.434 17.434 2.000 RESID 12 (A): H 8.416 8.416 8.132 0.284 RESID 13 (G): N 108.168 108.168 107.288 0.880 RESID 13 (G): C 171.855 171.855 174.316 -2.461 RESID 13 (G): CA 44.542 44.542 43.417 1.125 RESID 13 (G): H 8.207 8.207 7.978 0.229 RESID 14 (P): HA 4.424 4.424 4.298 0.126 RESID 14 (P): C 177.176 177.176 175.939 1.237 RESID 14 (P): CA 63.197 63.197 62.719 0.478 RESID 14 (P): CB 32.086 32.086 31.422 0.664 RESID 15 (A): N 124.413 124.413 120.565 3.848 RESID 15 (A): HA 4.350 4.350 4.313 0.037 RESID 15 (A): C 178.388 178.388 177.568 0.820 RESID 15 (A): CA 52.684 52.684 52.211 0.473 RESID 15 (A): CB 19.033 19.033 20.057 -1.024 RESID 15 (A): H 8.519 8.519 7.480 1.039 RESID 16 (G): N 108.200 108.200 109.110 -0.910 RESID 16 (G): C 174.753 174.753 173.987 0.766 RESID 16 (G): CA 45.374 45.374 45.077 0.297 RESID 16 (G): H 8.379 8.379 8.458 -0.079 RESID 17 (G): N 108.480 108.480 108.646 -0.166 RESID 17 (G): C 174.065 174.065 174.079 -0.014 RESID 17 (G): CA 45.173 45.173 44.960 0.213 RESID 17 (G): H 8.248 8.248 8.388 -0.140 RESID 18 (Q): N 119.688 119.688 120.510 -0.822 RESID 18 (Q): HA 4.340 4.340 4.444 -0.104 RESID 18 (Q): C 175.834 175.834 176.061 -0.227 RESID 18 (Q): CA 55.815 55.815 54.910 0.905 RESID 18 (Q): CB 29.330 29.330 29.387 -0.057 RESID 18 (Q): H 8.312 8.312 7.750 0.562 RESID 19 (Q): N 122.017 122.017 122.833 -0.816 RESID 19 (Q): HA 4.375 4.375 4.248 0.127 RESID 19 (Q): C 175.785 175.785 176.293 -0.508 RESID 19 (Q): CA 55.805 55.805 57.226 -1.421 RESID 19 (Q): CB 29.620 29.620 28.960 0.660 RESID 19 (Q): H 8.523 8.523 8.823 -0.300 RESID 20 (V): N 122.351 122.351 120.086 2.265 RESID 20 (V): HA 4.018 4.018 4.186 -0.168 RESID 20 (V): C 175.086 175.086 174.589 0.497 RESID 20 (V): CA 62.307 62.307 61.590 0.717 RESID 20 (V): CB 33.216 33.216 30.028 3.188 RESID 20 (V): H 8.348 8.348 7.819 0.528 RESID 21 (D): N 125.283 125.283 124.919 0.364 RESID 21 (D): HA 4.726 4.726 4.663 0.063 RESID 21 (D): C 177.381 177.381 177.028 0.353 RESID 21 (D): CA 53.302 53.302 53.663 -0.361 RESID 21 (D): CB 40.855 40.855 42.241 -1.386 RESID 21 (D): H 8.544 8.544 7.813 0.731 RESID 22 (L): N 126.531 126.531 126.196 0.335 RESID 22 (L): HA 4.066 4.066 4.154 -0.088 RESID 22 (L): C 178.265 178.265 177.807 0.458 RESID 22 (L): CA 57.590 57.590 57.623 -0.033 RESID 22 (L): CB 42.148 42.148 40.748 1.400 RESID 22 (L): H 8.787 8.787 8.410 0.377 RESID 23 (A): N 120.452 120.452 121.137 -0.685 RESID 23 (A): HA 4.194 4.194 4.603 -0.409 RESID 23 (A): C 178.142 178.142 179.706 -1.564 RESID 23 (A): CA 54.124 54.124 54.766 -0.642 RESID 23 (A): CB 18.156 18.156 18.750 -0.594 RESID 23 (A): H 8.513 8.513 8.278 0.235 RESID 24 (S): N 111.063 111.063 113.732 -2.669 RESID 24 (S): HA 4.339 4.339 4.360 -0.021 RESID 24 (S): C 174.286 174.286 175.838 -1.552 RESID 24 (S): CA 60.101 60.101 60.811 -0.710 RESID 24 (S): CB 63.638 63.638 63.667 -0.029 RESID 24 (S): H 7.760 7.760 8.503 -0.743 RESID 25 (V): N 117.027 117.027 121.778 -4.751 RESID 25 (V): HA 4.326 4.326 4.002 0.324 RESID 25 (V): C 175.146 175.146 175.578 -0.432 RESID 25 (V): CA 62.787 62.787 63.978 -1.191 RESID 25 (V): CB 34.183 34.183 32.774 1.409 RESID 25 (V): H 7.313 7.313 7.511 -0.198 RESID 26 (L): N 121.654 121.654 121.371 0.283 RESID 26 (L): HA 4.463 4.463 4.628 -0.165 RESID 26 (L): C 173.820 173.820 175.608 -1.788 RESID 26 (L): CA 52.806 52.806 53.582 -0.776 RESID 26 (L): CB 39.543 39.543 41.795 -2.252 RESID 26 (L): H 8.334 8.334 7.983 0.351 RESID 27 (T): N 108.991 108.991 113.743 -4.752 RESID 27 (T): HA 4.633 4.633 4.909 -0.276 RESID 27 (T): C 173.967 173.967 174.134 -0.167 RESID 27 (T): CA 59.363 59.363 58.631 0.732 RESID 27 (T): CB 68.558 68.558 69.121 -0.563 RESID 27 (T): H 6.617 6.617 8.205 -1.588 RESID 28 (P): HA 3.716 3.716 3.836 -0.120 RESID 28 (P): C 177.534 177.534 177.668 -0.134 RESID 28 (P): CA 66.107 66.107 65.266 0.841 RESID 28 (P): CB 31.698 31.698 31.063 0.635 RESID 29 (E): N 114.505 114.505 115.699 -1.194 RESID 29 (E): HA 3.848 3.848 4.074 -0.226 RESID 29 (E): C 178.609 178.609 178.068 0.541 RESID 29 (E): CA 59.848 59.848 58.641 1.207 RESID 29 (E): CB 29.137 29.137 27.907 1.230 RESID 29 (E): H 8.330 8.330 8.627 -0.297 RESID 30 (I): N 118.615 118.615 120.265 -1.650 RESID 30 (I): HA 3.818 3.818 3.748 0.070 RESID 30 (I): C 177.209 177.209 177.472 -0.263 RESID 30 (I): CA 63.237 63.237 64.045 -0.808 RESID 30 (I): CB 38.696 38.696 38.085 0.611 RESID 30 (I): H 7.257 7.257 7.060 0.197 RESID 31 (M): N 111.899 111.899 116.072 -4.173 RESID 31 (M): HA 4.534 4.534 4.109 0.425 RESID 31 (M): C 178.584 178.584 177.541 1.043 RESID 31 (M): CA 53.801 53.801 54.994 -1.193 RESID 31 (M): CB 30.620 30.620 31.216 -0.596 RESID 31 (M): H 8.206 8.206 8.348 -0.142 RESID 32 (A): N 124.526 124.526 124.198 0.328 RESID 32 (A): HA 4.092 4.092 4.147 -0.055 RESID 32 (A): C 175.174 175.174 176.461 -1.287 RESID 32 (A): CA 57.902 57.902 57.111 0.791 RESID 32 (A): CB 15.909 15.909 16.126 -0.217 RESID 32 (A): H 8.416 8.416 7.478 0.938 RESID 33 (P): HA 4.293 4.293 4.270 0.023 RESID 33 (P): C 178.002 178.002 177.098 0.904 RESID 33 (P): CA 65.300 65.300 64.977 0.324 RESID 33 (P): CB 31.202 31.202 31.188 0.014 RESID 34 (I): N 116.007 116.007 116.550 -0.543 RESID 34 (I): HA 3.098 3.098 3.062 0.036 RESID 34 (I): C 176.914 176.914 177.877 -0.963 RESID 34 (I): CA 64.231 64.231 64.163 0.068 RESID 34 (I): CB 38.638 38.638 37.734 0.904 RESID 34 (I): H 6.426 6.426 7.325 -0.899 RESID 35 (L): N 113.851 113.851 118.793 -4.942 RESID 35 (L): HA 3.908 3.908 4.227 -0.319 RESID 35 (L): C 176.865 176.865 177.749 -0.884 RESID 35 (L): CA 56.152 56.152 56.479 -0.327 RESID 35 (L): CB 42.046 42.046 41.289 0.757 RESID 35 (L): H 8.135 8.135 8.413 -0.278 RESID 36 (A): N 115.531 115.531 118.358 -2.827 RESID 36 (A): HA 4.010 4.010 4.321 -0.311 RESID 36 (A): C 176.497 176.497 177.086 -0.589 RESID 36 (A): CA 52.308 52.308 52.487 -0.179 RESID 36 (A): CB 19.114 19.114 19.393 -0.279 RESID 36 (A): H 7.340 7.340 7.332 0.008 RESID 37 (N): N 119.135 119.135 118.640 0.495 RESID 37 (N): HA 4.594 4.594 4.773 -0.179 RESID 37 (N): C 175.613 175.613 176.079 -0.466 RESID 37 (N): CA 54.564 54.564 52.842 1.722 RESID 37 (N): CB 40.740 40.740 39.811 0.929 RESID 37 (N): H 7.208 7.208 7.674 -0.466 RESID 38 (A): N 130.194 130.194 129.337 0.857 RESID 38 (A): HA 3.989 3.989 4.046 -0.057 RESID 38 (A): C 179.714 179.714 178.782 0.932 RESID 38 (A): CA 55.721 55.721 54.875 0.846 RESID 38 (A): CB 18.879 18.879 18.713 0.166 RESID 38 (A): H 9.169 9.169 8.985 0.184 RESID 39 (D): N 118.429 118.429 118.026 0.403 RESID 39 (D): HA 4.529 4.529 4.548 -0.019 RESID 39 (D): C 179.223 179.223 178.308 0.915 RESID 39 (D): CA 57.618 57.618 57.288 0.330 RESID 39 (D): CB 40.536 40.536 41.520 -0.984 RESID 39 (D): H 7.875 7.875 8.905 -1.030 RESID 40 (V): N 122.487 122.487 116.601 5.886 RESID 40 (V): HA 3.400 3.400 3.775 -0.375 RESID 40 (V): C 178.560 178.560 177.752 0.808 RESID 40 (V): CA 67.110 67.110 65.457 1.653 RESID 40 (V): CB 31.550 31.550 31.746 -0.196 RESID 40 (V): H 8.553 8.553 7.324 1.229 RESID 41 (Q): N 117.346 117.346 119.550 -2.204 RESID 41 (Q): HA 3.679 3.679 3.992 -0.313 RESID 41 (Q): C 178.609 178.609 178.501 0.108 RESID 41 (Q): CA 61.220 61.220 58.990 2.230 RESID 41 (Q): CB 26.851 26.851 28.346 -1.495 RESID 41 (Q): H 8.682 8.682 8.006 0.676 RESID 42 (E): N 117.437 117.437 120.695 -3.258 RESID 42 (E): HA 4.058 4.058 4.123 -0.065 RESID 42 (E): C 178.683 178.683 178.200 0.483 RESID 42 (E): CA 59.653 59.653 59.210 0.443 RESID 42 (E): CB 29.668 29.668 29.389 0.279 RESID 42 (E): H 7.746 7.746 7.980 -0.234 RESID 43 (R): N 115.123 115.123 115.619 -0.496 RESID 43 (R): HA 4.226 4.226 4.198 0.028 RESID 43 (R): C 176.890 176.890 177.512 -0.622 RESID 43 (R): CA 56.570 56.570 57.806 -1.236 RESID 43 (R): CB 30.047 30.047 30.156 -0.109 RESID 43 (R): H 7.431 7.431 7.626 -0.195 RESID 44 (L): N 117.235 117.235 119.047 -1.812 RESID 44 (L): HA 4.442 4.442 4.412 0.030 RESID 44 (L): C 177.528 177.528 178.970 -1.442 RESID 44 (L): CA 56.133 56.133 55.875 0.258 RESID 44 (L): CB 41.713 41.713 41.844 -0.131 RESID 44 (L): H 7.838 7.838 7.940 -0.102 RESID 45 (L): N 118.929 118.929 121.737 -2.808 RESID 45 (L): HA 4.111 4.111 4.071 0.040 RESID 45 (L): C 175.956 175.956 176.872 -0.916 RESID 45 (L): CA 59.561 59.561 60.385 -0.824 RESID 45 (L): CB 40.081 40.081 39.026 1.054 RESID 45 (L): H 7.371 7.371 7.957 -0.586 RESID 46 (P): HA 4.218 4.218 4.183 0.035 RESID 46 (P): C 176.530 176.530 176.719 -0.189 RESID 46 (P): CA 65.055 65.055 64.593 0.462 RESID 46 (P): CB 30.885 30.885 31.032 -0.146 RESID 47 (Y): N 114.451 114.451 113.504 0.947 RESID 47 (Y): HA 4.403 4.403 4.659 -0.256 RESID 47 (Y): C 174.974 174.974 175.337 -0.363 RESID 47 (Y): CA 57.284 57.284 57.194 0.090 RESID 47 (Y): CB 38.288 38.288 39.181 -0.893 RESID 47 (Y): H 7.901 7.901 7.610 0.291 RESID 48 (L): N 124.290 124.290 124.430 -0.140 RESID 48 (L): HA 4.643 4.643 4.346 0.297 RESID 48 (L): C 175.097 175.097 175.086 0.011 RESID 48 (L): CA 53.350 53.350 53.182 0.168 RESID 48 (L): CB 43.576 43.576 42.614 0.963 RESID 48 (L): H 7.524 7.524 7.200 0.324 RESID 49 (P): HA 4.412 4.412 4.534 -0.122 RESID 49 (P): C 176.351 176.351 176.249 0.102 RESID 49 (P): CA 62.669 62.669 62.668 0.001 RESID 49 (P): CB 32.153 32.153 32.208 -0.055 RESID 50 (S): N 115.906 115.906 120.236 -4.330 RESID 50 (S): HA 4.200 4.200 4.180 0.020 RESID 50 (S): C 176.030 176.030 175.828 0.202 RESID 50 (S): CA 59.744 59.744 60.699 -0.955 RESID 50 (S): CB 63.201 63.201 62.788 0.413 RESID 50 (S): H 8.388 8.388 8.587 -0.199 RESID 51 (G): N 113.882 113.882 114.406 -0.524 RESID 51 (G): C 174.139 174.139 174.136 0.003 RESID 51 (G): CA 45.354 45.354 44.913 0.442 RESID 51 (G): H 8.752 8.752 8.590 0.162 RESID 52 (E): N 119.796 119.796 121.113 -1.317 RESID 52 (E): HA 4.580 4.580 4.737 -0.157 RESID 52 (E): C 175.171 175.171 175.630 -0.459 RESID 52 (E): CA 55.387 55.387 55.165 0.222 RESID 52 (E): CB 31.070 31.070 31.566 -0.496 RESID 52 (E): H 7.778 7.778 8.170 -0.392 RESID 53 (S): N 114.056 114.056 115.222 -1.166 RESID 53 (S): HA 4.690 4.690 4.799 -0.109 RESID 53 (S): C 173.451 173.451 173.953 -0.502 RESID 53 (S): CA 57.553 57.553 57.310 0.243 RESID 53 (S): CB 65.558 65.558 65.164 0.394 RESID 53 (S): H 8.476 8.476 8.394 0.082 RESID 54 (L): N 123.576 123.576 123.740 -0.164 RESID 54 (L): HA 4.688 4.688 4.687 0.001 RESID 54 (L): C 174.999 174.999 174.702 0.297 RESID 54 (L): CA 52.525 52.525 52.533 -0.008 RESID 54 (L): CB 42.576 42.576 41.683 0.893 RESID 54 (L): H 8.640 8.640 8.422 0.218 RESID 55 (P): HA 4.516 4.516 4.462 0.054 RESID 55 (P): C 175.771 175.771 177.215 -1.444 RESID 55 (P): CA 62.600 62.600 62.505 0.095 RESID 55 (P): CB 32.288 32.288 32.344 -0.056 RESID 56 (Q): N 117.006 117.006 121.566 -4.560 RESID 56 (Q): HA 4.459 4.459 4.220 0.239 RESID 56 (Q): C 176.325 176.325 176.971 -0.646 RESID 56 (Q): CA 56.637 56.637 57.717 -1.080 RESID 56 (Q): CB 31.129 31.129 29.603 1.526 RESID 56 (Q): H 8.720 8.720 8.489 0.231 RESID 57 (T): N 107.255 107.255 110.390 -3.135 RESID 57 (T): HA 4.735 4.735 4.589 0.146 RESID 57 (T): C 174.409 174.409 175.311 -0.902 RESID 57 (T): CA 59.681 59.681 59.703 -0.022 RESID 57 (T): CB 72.075 72.075 70.942 1.133 RESID 57 (T): H 7.515 7.515 8.871 -1.356 RESID 58 (A): N 125.331 125.331 125.082 0.249 RESID 58 (A): HA 3.951 3.951 4.020 -0.069 RESID 58 (A): C 179.346 179.346 179.147 0.199 RESID 58 (A): CA 54.853 54.853 54.699 0.154 RESID 58 (A): CB 17.836 17.836 18.024 -0.188 RESID 58 (A): H 8.976 8.976 8.882 0.094 RESID 59 (D): N 116.879 116.879 117.997 -1.118 RESID 59 (D): HA 4.315 4.315 4.337 -0.022 RESID 59 (D): C 177.921 177.921 178.793 -0.872 RESID 59 (D): CA 57.133 57.133 57.836 -0.703 RESID 59 (D): CB 41.049 41.049 40.340 0.709 RESID 59 (D): H 8.484 8.484 8.724 -0.240 RESID 60 (E): N 118.157 118.157 119.611 -1.454 RESID 60 (E): HA 4.146 4.146 4.076 0.070 RESID 60 (E): C 179.567 179.567 179.039 0.528 RESID 60 (E): CA 58.737 58.737 58.900 -0.163 RESID 60 (E): CB 30.733 30.733 29.559 1.174 RESID 60 (E): H 7.737 7.737 7.447 0.290 RESID 61 (I): N 120.988 120.988 120.351 0.637 RESID 61 (I): HA 3.654 3.654 3.697 -0.043 RESID 61 (I): C 175.907 175.907 178.351 -2.444 RESID 61 (I): CA 64.350 64.350 65.164 -0.814 RESID 61 (I): CB 37.263 37.263 37.649 -0.386 RESID 61 (I): H 7.948 7.948 7.781 0.167 RESID 62 (Q): N 116.321 116.321 116.085 0.236 RESID 62 (Q): HA 3.886 3.886 4.081 -0.195 RESID 62 (Q): C 177.135 177.135 176.894 0.241 RESID 62 (Q): CA 58.441 58.441 57.265 1.176 RESID 62 (Q): CB 29.241 29.241 27.900 1.341 RESID 62 (Q): H 8.062 8.062 7.695 0.367 RESID 63 (N): N 113.530 113.530 117.571 -4.041 RESID 63 (N): HA 4.837 4.837 4.600 0.237 RESID 63 (N): C 176.423 176.423 177.195 -0.772 RESID 63 (N): CA 54.726 54.726 55.749 -1.023 RESID 63 (N): CB 40.231 40.231 39.115 1.116 RESID 63 (N): H 8.157 8.157 7.705 0.452 RESID 64 (T): N 112.828 112.828 115.724 -2.896 RESID 64 (T): HA 4.468 4.468 4.278 0.190 RESID 64 (T): C 174.900 174.900 175.247 -0.347 RESID 64 (T): CA 63.656 63.656 65.902 -2.246 RESID 64 (T): CB 70.069 70.069 69.514 0.555 RESID 64 (T): H 8.052 8.052 8.282 -0.230 RESID 65 (L): N 121.163 121.163 122.266 -1.103 RESID 65 (L): HA 4.452 4.452 4.665 -0.213 RESID 65 (L): C 177.970 177.970 176.630 1.340 RESID 65 (L): CA 55.758 55.758 54.134 1.624 RESID 65 (L): CB 41.971 41.971 39.720 2.251 RESID 65 (L): H 7.658 7.658 7.879 -0.221 RESID 68 (P): HA 4.271 4.271 4.459 -0.188 RESID 68 (P): C 179.697 179.697 178.661 1.036 RESID 68 (P): CA 65.786 65.786 65.286 0.500 RESID 68 (P): CB 31.335 31.335 31.973 -0.638 RESID 69 (Q): N 117.154 117.154 116.643 0.511 RESID 69 (Q): HA 4.195 4.195 4.031 0.164 RESID 69 (Q): C 179.121 179.121 178.135 0.986 RESID 69 (Q): CA 58.598 58.598 59.125 -0.527 RESID 69 (Q): CB 29.159 29.159 27.612 1.547 RESID 69 (Q): H 7.567 7.567 8.854 -1.287 RESID 70 (F): N 123.399 123.399 120.401 2.998 RESID 70 (F): HA 4.164 4.164 4.175 -0.011 RESID 70 (F): C 176.816 176.816 177.112 -0.296 RESID 70 (F): CA 61.873 61.873 60.787 1.086 RESID 70 (F): CB 38.765 38.765 38.587 0.178 RESID 70 (F): H 8.952 8.952 8.173 0.779 RESID 71 (Q): N 117.543 117.543 117.132 0.411 RESID 71 (Q): HA 3.708 3.708 3.686 0.022 RESID 71 (Q): C 179.444 179.444 178.544 0.900 RESID 71 (Q): CA 59.289 59.289 58.874 0.415 RESID 71 (Q): CB 27.736 27.736 28.494 -0.758 RESID 71 (Q): H 8.548 8.548 8.184 0.364 RESID 72 (Q): N 119.855 119.855 119.670 0.185 RESID 72 (Q): HA 4.146 4.146 3.968 0.178 RESID 72 (Q): C 178.830 178.830 178.171 0.659 RESID 72 (Q): CA 59.117 59.117 58.995 0.122 RESID 72 (Q): CB 28.608 28.608 28.672 -0.065 RESID 72 (Q): H 7.924 7.924 7.558 0.366 RESID 73 (A): N 124.052 124.052 123.012 1.040 RESID 73 (A): HA 4.152 4.152 4.155 -0.003 RESID 73 (A): C 179.616 179.616 179.662 -0.046 RESID 73 (A): CA 55.371 55.371 54.900 0.471 RESID 73 (A): CB 16.831 16.831 18.546 -1.715 RESID 73 (A): H 7.947 7.947 8.308 -0.361 RESID 74 (L): N 117.950 117.950 118.332 -0.382 RESID 74 (L): HA 3.833 3.833 4.023 -0.190 RESID 74 (L): C 179.739 179.739 178.401 1.338 RESID 74 (L): CA 57.329 57.329 56.077 1.252 RESID 74 (L): CB 41.286 41.286 41.151 0.135 RESID 74 (L): H 8.414 8.414 8.391 0.023 RESID 75 (G): N 108.874 108.874 107.559 1.315 RESID 75 (G): C 176.939 176.939 175.649 1.290 RESID 75 (G): CA 47.108 47.108 47.293 -0.185 RESID 75 (G): H 8.131 8.131 7.754 0.377 RESID 76 (M): N 122.549 122.549 120.439 2.110 RESID 76 (M): HA 4.009 4.009 4.200 -0.191 RESID 76 (M): C 176.890 176.890 177.511 -0.621 RESID 76 (M): CA 59.240 59.240 58.615 0.625 RESID 76 (M): CB 33.773 33.773 32.267 1.506 RESID 76 (M): H 7.785 7.785 7.889 -0.104 RESID 77 (F): N 118.831 118.831 121.981 -3.150 RESID 77 (F): HA 3.748 3.748 3.985 -0.237 RESID 77 (F): C 175.883 175.883 177.100 -1.217 RESID 77 (F): CA 61.756 61.756 62.015 -0.259 RESID 77 (F): CB 39.119 39.119 39.169 -0.050 RESID 77 (F): H 8.415 8.415 8.186 0.229 RESID 78 (S): N 114.446 114.446 115.300 -0.854 RESID 78 (S): HA 3.607 3.607 3.904 -0.297 RESID 78 (S): C 175.637 175.637 176.529 -0.892 RESID 78 (S): CA 61.685 61.685 61.871 -0.186 RESID 78 (S): CB 62.908 62.908 62.944 -0.035 RESID 78 (S): H 8.789 8.789 8.481 0.308 RESID 79 (A): N 123.856 123.856 122.982 0.874 RESID 79 (A): HA 3.880 3.880 3.909 -0.029 RESID 79 (A): C 180.082 180.082 178.893 1.189 RESID 79 (A): CA 54.847 54.847 54.652 0.195 RESID 79 (A): CB 17.305 17.305 17.949 -0.644 RESID 79 (A): H 7.339 7.339 8.123 -0.784 RESID 80 (A): N 120.779 120.779 120.318 0.461 RESID 80 (A): HA 3.889 3.889 3.552 0.337 RESID 80 (A): C 180.696 180.696 179.053 1.643 RESID 80 (A): CA 54.375 54.375 54.259 0.116 RESID 80 (A): CB 18.152 18.152 18.240 -0.088 RESID 80 (A): H 7.615 7.615 7.516 0.099 RESID 81 (L): N 122.379 122.379 120.350 2.029 RESID 81 (L): HA 3.652 3.652 3.708 -0.056 RESID 81 (L): C 180.942 180.942 178.731 2.211 RESID 81 (L): CA 57.263 57.263 57.378 -0.115 RESID 81 (L): CB 41.313 41.313 41.706 -0.393 RESID 81 (L): H 8.774 8.774 7.934 0.840 RESID 82 (A): N 122.212 122.212 119.812 2.400 RESID 82 (A): HA 4.329 4.329 4.222 0.107 RESID 82 (A): C 178.044 178.044 179.822 -1.778 RESID 82 (A): CA 54.089 54.089 54.248 -0.159 RESID 82 (A): CB 18.152 18.152 18.081 0.071 RESID 82 (A): H 8.244 8.244 8.462 -0.218 RESID 83 (S): N 110.518 110.518 112.954 -2.436 RESID 83 (S): HA 4.447 4.447 4.227 0.220 RESID 83 (S): C 175.760 175.760 175.489 0.271 RESID 83 (S): CA 59.827 59.827 59.754 0.073 RESID 83 (S): CB 64.836 64.836 63.512 1.324 RESID 83 (S): H 7.375 7.375 7.585 -0.210 RESID 84 (G): N 109.085 109.085 108.792 0.293 RESID 84 (G): C 176.374 176.374 175.611 0.763 RESID 84 (G): CA 46.059 46.059 45.623 0.436 RESID 84 (G): H 7.820 7.820 7.915 -0.095 RESID 85 (Q): N 116.221 116.221 119.246 -3.025 RESID 85 (Q): HA 4.237 4.237 4.195 0.042 RESID 85 (Q): C 176.693 176.693 176.604 0.089 RESID 85 (Q): CA 57.123 57.123 57.201 -0.078 RESID 85 (Q): CB 29.627 29.627 29.128 0.499 RESID 85 (Q): H 7.879 7.879 7.689 0.190 RESID 86 (L): N 114.634 114.634 119.905 -5.271 RESID 86 (L): HA 4.436 4.436 4.438 -0.002 RESID 86 (L): C 177.855 177.855 177.708 0.147 RESID 86 (L): CA 54.567 54.567 53.904 0.663 RESID 86 (L): CB 42.206 42.206 41.939 0.267 RESID 86 (L): H 8.193 8.193 7.500 0.693 RESID 87 (G): N 107.332 107.332 109.168 -1.836 RESID 87 (G): C 173.746 173.746 173.880 -0.134 RESID 87 (G): CA 49.321 49.321 47.498 1.823 RESID 87 (G): H 7.674 7.674 8.476 -0.802 RESID 88 (P): HA 4.450 4.450 4.227 0.223 RESID 88 (P): C 177.801 177.801 178.418 -0.617 RESID 88 (P): CA 64.842 64.842 65.248 -0.406 RESID 88 (P): CB 32.188 32.188 31.200 0.988 RESID 89 (L): N 114.355 114.355 117.558 -3.203 RESID 89 (L): HA 4.392 4.392 4.086 0.306 RESID 89 (L): C 178.461 178.461 179.095 -0.634 RESID 89 (L): CA 55.564 55.564 57.416 -1.853 RESID 89 (L): CB 42.794 42.794 40.931 1.863 RESID 89 (L): H 7.515 7.515 7.441 0.074 RESID 90 (M): N 114.141 114.141 117.989 -3.848 RESID 90 (M): HA 4.957 4.957 4.671 0.286 RESID 90 (M): C 177.381 177.381 178.134 -0.753 RESID 90 (M): CA 55.778 55.778 56.758 -0.980 RESID 90 (M): CB 31.794 31.794 30.899 0.895 RESID 90 (M): H 7.795 7.795 8.356 -0.561 RESID 91 (C): N 116.330 116.330 117.636 -1.306 RESID 91 (C): HA 4.422 4.422 4.234 0.188 RESID 91 (C): C 175.932 175.932 175.919 0.013 RESID 91 (C): CA 60.075 60.075 60.205 -0.130 RESID 91 (C): CB 27.156 27.156 26.736 0.420 RESID 91 (C): H 8.027 8.027 7.720 0.307 RESID 92 (Q): N 118.006 118.006 118.300 -0.294 RESID 92 (Q): HA 4.364 4.364 4.126 0.238 RESID 92 (Q): C 175.932 175.932 176.206 -0.274 RESID 92 (Q): CA 56.673 56.673 56.410 0.263 RESID 92 (Q): CB 28.813 28.813 28.714 0.099 RESID 92 (Q): H 7.385 7.385 7.447 -0.062 RESID 93 (F): N 116.985 116.985 117.791 -0.806 RESID 93 (F): HA 4.837 4.837 4.708 0.129 RESID 93 (F): C 175.465 175.465 175.986 -0.521 RESID 93 (F): CA 58.373 58.373 57.197 1.176 RESID 93 (F): CB 40.326 40.326 39.434 0.892 RESID 93 (F): H 7.549 7.549 7.417 0.132 RESID 94 (G): N 110.198 110.198 109.455 0.743 RESID 94 (G): C 174.728 174.728 175.076 -0.348 RESID 94 (G): CA 46.713 46.713 45.660 1.054 RESID 94 (G): H 8.394 8.394 7.515 0.879 RESID 95 (L): N 118.734 118.734 122.141 -3.407 RESID 95 (L): HA 4.481 4.481 4.548 -0.067 RESID 95 (L): C 173.992 173.992 175.426 -1.434 RESID 95 (L): CA 53.115 53.115 53.202 -0.087 RESID 95 (L): CB 40.183 40.183 41.817 -1.634 RESID 95 (L): H 8.007 8.007 7.566 0.441 RESID 96 (P): HA 4.501 4.501 4.393 0.108 RESID 96 (P): C 177.779 177.779 177.516 0.263 RESID 96 (P): CA 62.721 62.721 62.878 -0.157 RESID 96 (P): CB 32.309 32.309 32.390 -0.081 RESID 97 (A): N 128.262 128.262 125.763 2.499 RESID 97 (A): HA 4.014 4.014 4.054 -0.040 RESID 97 (A): C 180.402 180.402 179.175 1.227 RESID 97 (A): CA 55.863 55.863 55.164 0.698 RESID 97 (A): CB 18.112 18.112 19.036 -0.924 RESID 97 (A): H 9.103 9.103 8.623 0.480 RESID 98 (E): N 116.009 116.009 119.519 -3.510 RESID 98 (E): HA 4.074 4.074 4.036 0.038 RESID 98 (E): C 179.861 179.861 178.293 1.568 RESID 98 (E): CA 59.867 59.867 59.400 0.467 RESID 98 (E): CB 29.281 29.281 28.416 0.865 RESID 98 (E): H 9.711 9.711 8.721 0.990 RESID 99 (A): N 121.813 121.813 122.725 -0.912 RESID 99 (A): HA 4.001 4.001 4.141 -0.140 RESID 99 (A): C 178.535 178.535 179.577 -1.042 RESID 99 (A): CA 54.696 54.696 54.790 -0.094 RESID 99 (A): CB 18.322 18.322 17.969 0.353 RESID 99 (A): H 7.652 7.652 7.713 -0.061 RESID 100 (V): N 120.280 120.280 119.340 0.940 RESID 100 (V): HA 3.396 3.396 3.855 -0.459 RESID 100 (V): C 178.363 178.363 177.516 0.847 RESID 100 (V): CA 67.552 67.552 65.819 1.733 RESID 100 (V): CB 31.645 31.645 31.303 0.342 RESID 100 (V): H 7.575 7.575 8.628 -1.053 RESID 101 (E): N 119.439 119.439 120.770 -1.331 RESID 101 (E): HA 4.195 4.195 4.003 0.192 RESID 101 (E): C 178.953 178.953 178.619 0.334 RESID 101 (E): CA 59.366 59.366 59.692 -0.326 RESID 101 (E): CB 29.160 29.160 29.169 -0.009 RESID 101 (E): H 8.321 8.321 8.314 0.007 RESID 102 (A): N 120.423 120.423 121.377 -0.954 RESID 102 (A): HA 4.245 4.245 4.120 0.125 RESID 102 (A): C 180.156 180.156 179.740 0.416 RESID 102 (A): CA 55.210 55.210 55.155 0.055 RESID 102 (A): CB 18.152 18.152 18.200 -0.048 RESID 102 (A): H 7.558 7.558 8.133 -0.575 RESID 103 (A): N 119.493 119.493 121.245 -1.752 RESID 103 (A): HA 3.903 3.903 3.751 0.152 RESID 103 (A): C 180.328 180.328 179.285 1.043 RESID 103 (A): CA 54.802 54.802 55.111 -0.310 RESID 103 (A): CB 18.123 18.123 18.380 -0.257 RESID 103 (A): H 8.425 8.425 8.365 0.060 RESID 104 (N): N 119.350 119.350 115.971 3.379 RESID 104 (N): HA 4.583 4.583 4.441 0.142 RESID 104 (N): C 176.792 176.792 177.298 -0.506 RESID 104 (N): CA 56.005 56.005 55.518 0.487 RESID 104 (N): CB 38.334 38.334 38.387 -0.053 RESID 104 (N): H 8.401 8.401 8.465 -0.064 RESID 105 (K): N 117.002 117.002 116.513 0.489 RESID 105 (K): HA 4.360 4.360 4.226 0.134 RESID 105 (K): C 176.718 176.718 177.666 -0.948 RESID 105 (K): CA 56.252 56.252 56.023 0.229 RESID 105 (K): CB 33.310 33.310 32.819 0.491 RESID 105 (K): H 7.657 7.657 8.228 -0.571 RESID 106 (G): N 108.960 108.960 108.729 0.231 RESID 106 (G): C 173.034 173.034 173.618 -0.584 RESID 106 (G): CA 46.114 46.114 44.976 1.138 RESID 106 (G): H 7.737 7.737 7.971 -0.234 RESID 107 (D): N 118.849 118.849 121.218 -2.369 RESID 107 (D): HA 4.749 4.749 5.068 -0.319 RESID 107 (D): C 175.318 175.318 176.589 -1.271 RESID 107 (D): CA 52.259 52.259 52.721 -0.462 RESID 107 (D): CB 42.032 42.032 42.035 -0.002 RESID 107 (D): H 7.790 7.790 8.399 -0.609 RESID 108 (V): N 125.282 125.282 122.947 2.335 RESID 108 (V): HA 3.483 3.483 4.114 -0.631 RESID 108 (V): C 177.209 177.209 177.155 0.054 RESID 108 (V): CA 66.569 66.569 65.284 1.285 RESID 108 (V): CB 32.054 32.054 31.838 0.216 RESID 108 (V): H 8.404 8.404 8.607 -0.203 RESID 109 (E): N 120.548 120.548 122.117 -1.569 RESID 109 (E): HA 4.000 4.000 4.246 -0.246 RESID 109 (E): C 179.149 179.149 178.561 0.588 RESID 109 (E): CA 60.077 60.077 58.844 1.233 RESID 109 (E): CB 29.180 29.180 28.289 0.891 RESID 109 (E): H 8.308 8.308 8.555 -0.247 RESID 110 (A): N 121.703 121.703 122.294 -0.591 RESID 110 (A): HA 4.088 4.088 4.139 -0.051 RESID 110 (A): C 180.402 180.402 179.398 1.004 RESID 110 (A): CA 54.343 54.343 54.926 -0.583 RESID 110 (A): CB 18.192 18.192 18.142 0.050 RESID 110 (A): H 8.186 8.186 9.056 -0.870 RESID 111 (F): N 122.282 122.282 120.283 1.999 RESID 111 (F): HA 3.808 3.808 4.120 -0.312 RESID 111 (F): C 175.613 175.613 176.733 -1.120 RESID 111 (F): CA 62.696 62.696 61.189 1.507 RESID 111 (F): CB 39.629 39.629 39.195 0.434 RESID 111 (F): H 8.368 8.368 7.653 0.715 RESID 112 (A): N 120.772 120.772 121.981 -1.209 RESID 112 (A): HA 3.758 3.758 3.808 -0.050 RESID 112 (A): C 179.297 179.297 178.935 0.362 RESID 112 (A): CA 55.634 55.634 55.887 -0.253 RESID 112 (A): CB 18.156 18.156 18.027 0.129 RESID 112 (A): H 8.527 8.527 8.633 -0.106 RESID 113 (K): N 116.702 116.702 119.101 -2.399 RESID 113 (K): HA 3.955 3.955 3.958 -0.003 RESID 113 (K): C 178.830 178.830 178.566 0.264 RESID 113 (K): CA 59.289 59.289 59.219 0.070 RESID 113 (K): CB 32.260 32.260 32.540 -0.280 RESID 113 (K): H 8.104 8.104 8.158 -0.054 RESID 114 (A): N 120.004 120.004 121.777 -1.773 RESID 114 (A): HA 4.100 4.100 3.969 0.131 RESID 114 (A): C 179.714 179.714 180.209 -0.495 RESID 114 (A): CA 54.038 54.038 55.060 -1.022 RESID 114 (A): CB 18.533 18.533 18.244 0.289 RESID 114 (A): H 7.846 7.846 8.156 -0.310 RESID 115 (M): N 114.796 114.796 116.732 -1.936 RESID 115 (M): HA 4.413 4.413 3.956 0.457 RESID 115 (M): C 178.093 178.093 178.753 -0.660 RESID 115 (M): CA 54.660 54.660 57.306 -2.646 RESID 115 (M): CB 29.704 29.704 31.608 -1.904 RESID 115 (M): H 7.505 7.505 8.292 -0.787 RESID 116 (Q): N 120.694 120.694 116.717 3.977 RESID 116 (Q): HA 4.112 4.112 4.169 -0.057 RESID 116 (Q): C 176.939 176.939 178.000 -1.061 RESID 116 (Q): CA 57.802 57.802 57.684 0.118 RESID 116 (Q): CB 29.204 29.204 27.671 1.533 RESID 116 (Q): H 7.888 7.888 8.050 -0.162 RESID 117 (N): N 117.693 117.693 116.679 1.014 RESID 117 (N): HA 4.647 4.647 4.660 -0.013 RESID 117 (N): C 175.367 175.367 175.486 -0.119 RESID 117 (N): CA 53.878 53.878 55.039 -1.161 RESID 117 (N): CB 38.624 38.624 38.928 -0.305 RESID 117 (N): H 8.235 8.235 8.175 0.060 RESID 118 (N): N 118.439 118.439 116.345 2.094 RESID 118 (N): HA 4.716 4.716 4.794 -0.078 RESID 118 (N): C 174.385 174.385 174.416 -0.031 RESID 118 (N): CA 53.760 53.760 53.998 -0.238 RESID 118 (N): CB 39.669 39.669 41.704 -2.035 RESID 118 (N): H 7.934 7.934 7.582 0.352 RESID 119 (A): N 123.366 123.366 122.645 0.721 RESID 119 (A): HA 4.324 4.324 4.433 -0.109 RESID 119 (A): C 177.234 177.234 176.478 0.756 RESID 119 (A): CA 52.573 52.573 51.649 0.924 RESID 119 (A): CB 19.199 19.199 19.308 -0.109 RESID 119 (A): H 7.889 7.889 8.024 -0.135 RESID 120 (K): N 121.786 121.786 120.695 1.091 RESID 120 (K): HA 4.600 4.600 4.523 0.077 RESID 120 (K): C 174.483 174.483 174.605 -0.122 RESID 120 (K): CA 54.155 54.155 53.096 1.059 RESID 120 (K): CB 32.545 32.545 33.773 -1.228 RESID 120 (K): H 8.212 8.212 7.775 0.437 RESID 121 (P): HA 4.423 4.423 4.492 -0.069 RESID 121 (P): C 176.976 176.976 175.776 1.200 RESID 121 (P): CA 63.133 63.133 62.713 0.420 RESID 121 (P): CB 32.061 32.061 30.767 1.294 RESID 122 (E): N 121.477 121.477 123.468 -1.991 RESID 122 (E): HA 4.250 4.250 4.379 -0.129 RESID 122 (E): C 176.423 176.423 176.937 -0.514 RESID 122 (E): CA 56.702 56.702 55.222 1.480 RESID 122 (E): CB 30.255 30.255 28.645 1.610 RESID 122 (E): H 8.624 8.624 8.177 0.447 RESID 123 (Q): N 122.463 122.463 124.985 -2.522 RESID 123 (Q): HA 4.360 4.360 3.874 0.486 RESID 123 (Q): C 175.637 175.637 175.569 0.068 RESID 123 (Q): CA 55.728 55.728 57.986 -2.258 RESID 123 (Q): CB 29.638 29.638 28.108 1.530 RESID 123 (Q): H 8.476 8.476 8.787 -0.311 RESID 124 (K): N 123.793 123.793 119.412 4.381 RESID 124 (K): HA 4.355 4.355 3.953 0.402 RESID 124 (K): C 176.497 176.497 174.920 1.577 RESID 124 (K): CA 56.221 56.221 57.041 -0.820 RESID 124 (K): CB 33.133 33.133 31.507 1.626 RESID 124 (K): H 8.484 8.484 8.097 0.387 RESID 125 (E): N 122.779 122.779 120.599 2.180 RESID 125 (E): HA 4.270 4.270 4.380 -0.110 RESID 125 (E): C 176.963 176.963 175.367 1.596 RESID 125 (E): CA 56.769 56.769 56.321 0.448 RESID 125 (E): CB 30.225 30.225 29.965 0.260 RESID 125 (E): H 8.588 8.588 8.434 0.154 RESID 126 (G): N 110.231 110.231 109.971 0.260 RESID 126 (G): C 173.844 173.844 174.026 -0.182 RESID 126 (G): CA 45.272 45.272 44.864 0.409 RESID 126 (G): H 8.502 8.502 7.946 0.556 RESID 127 (D): N 120.753 120.753 122.392 -1.639 RESID 127 (D): HA 4.692 4.692 4.682 0.010 RESID 127 (D): C 176.718 176.718 176.418 0.300 RESID 127 (D): CA 54.349 54.349 53.209 1.140 RESID 127 (D): CB 41.333 41.333 42.730 -1.397 RESID 127 (D): H 8.285 8.285 8.165 0.120 RESID 128 (T): N 114.639 114.639 116.405 -1.766 RESID 128 (T): HA 4.312 4.312 4.454 -0.142 RESID 128 (T): C 174.704 174.704 173.948 0.756 RESID 128 (T): CA 62.087 62.087 62.168 -0.081 RESID 128 (T): CB 69.695 69.695 68.798 0.897 RESID 128 (T): H 8.192 8.192 8.279 -0.087 RESID 129 (K): N 123.646 123.646 129.089 -5.443 RESID 129 (K): HA 4.358 4.358 4.617 -0.259 RESID 129 (K): C 176.251 176.251 175.348 0.903 RESID 129 (K): CA 56.548 56.548 55.108 1.440 RESID 129 (K): CB 32.900 32.900 31.362 1.538 RESID 129 (K): H 8.363 8.363 8.579 -0.216 RESID 130 (D): N 121.474 121.474 119.317 2.157 RESID 130 (D): HA 4.572 4.572 4.535 0.037 RESID 130 (D): C 175.910 175.910 176.192 -0.282 RESID 130 (D): CA 54.343 54.343 54.731 -0.388 RESID 130 (D): CB 41.276 41.276 41.288 -0.012 RESID 130 (D): H 8.368 8.368 8.636 -0.268 RESID 131 (K): N 121.960 121.960 121.170 0.790 RESID 131 (K): HA 4.309 4.309 4.279 0.030 RESID 131 (K): C 176.423 176.423 175.710 0.713 RESID 131 (K): CA 56.267 56.267 56.710 -0.443 RESID 131 (K): CB 33.002 33.002 32.114 0.888 RESID 131 (K): H 8.180 8.180 8.051 0.129 RESID 132 (K): N 123.479 123.479 124.344 -0.865 RESID 132 (K): HA 4.347 4.347 4.457 -0.110 RESID 132 (K): C 176.399 176.399 175.451 0.948 RESID 132 (K): CA 56.221 56.221 55.699 0.522 RESID 132 (K): CB 32.979 32.979 33.967 -0.988 RESID 132 (K): H 8.473 8.473 8.270 0.203 RESID 133 (D): N 121.882 121.882 119.785 2.097 RESID 133 (D): HA 4.597 4.597 4.436 0.161 RESID 133 (D): C 176.234 176.234 176.106 0.128 RESID 133 (D): CA 54.766 54.766 55.742 -0.977 RESID 133 (D): CB 41.095 41.095 40.910 0.186 RESID 133 (D): H 8.434 8.434 8.341 0.093 RESID 134 (E): N 120.653 120.653 120.569 0.084 RESID 134 (E): HA 4.304 4.304 4.199 0.105 RESID 134 (E): C 176.448 176.448 175.773 0.675 RESID 134 (E): CA 56.717 56.717 56.571 0.146 RESID 134 (E): CB 30.281 30.281 28.932 1.349 RESID 134 (E): H 8.371 8.371 8.299 0.072 RESID 135 (E): N 121.474 121.474 126.311 -4.837 RESID 135 (E): HA 4.309 4.309 4.495 -0.186 RESID 135 (E): C 176.521 176.521 176.710 -0.189 RESID 135 (E): CA 56.648 56.648 56.837 -0.189 RESID 135 (E): CB 30.298 30.298 31.215 -0.916 RESID 135 (E): H 8.381 8.381 8.203 0.178 RESID 136 (E): N 122.057 122.057 120.871 1.186 RESID 136 (E): HA 4.269 4.269 4.450 -0.181 RESID 136 (E): C 176.079 176.079 175.492 0.587 RESID 136 (E): CA 56.562 56.562 56.005 0.557 RESID 136 (E): CB 30.563 30.563 30.607 -0.044 RESID 136 (E): H 8.386 8.386 8.366 0.020 RESID 137 (D): N 121.857 121.857 124.439 -2.582 RESID 137 (D): HA 4.609 4.609 4.701 -0.092 RESID 137 (D): C 176.251 176.251 176.104 0.147 RESID 137 (D): CA 54.317 54.317 53.508 0.810 RESID 137 (D): CB 41.101 41.101 42.065 -0.964 RESID 137 (D): H 8.446 8.446 8.569 -0.123 RESID 138 (M): N 121.949 121.949 126.710 -4.761 RESID 138 (M): HA 4.529 4.529 4.562 -0.033 RESID 138 (M): C 176.262 176.262 175.676 0.586 RESID 138 (M): CA 55.436 55.436 53.984 1.452 RESID 138 (M): CB 32.717 32.717 31.542 1.175 RESID 138 (M): H 8.369 8.369 8.895 -0.526 RESID 139 (S): N 117.507 117.507 119.562 -2.055 RESID 139 (S): HA 4.410 4.410 4.371 0.039 RESID 139 (S): C 174.483 174.483 175.381 -0.898 RESID 139 (S): CA 58.694 58.694 60.006 -1.312 RESID 139 (S): CB 63.743 63.743 63.518 0.225 RESID 139 (S): H 8.448 8.448 8.414 0.034 RESID 140 (L): N 124.863 124.863 121.617 3.246 RESID 140 (L): HA 4.417 4.417 4.122 0.295 RESID 140 (L): C 176.300 176.300 177.557 -1.257 RESID 140 (L): CA 55.087 55.087 56.628 -1.541 RESID 140 (L): CB 42.337 42.337 42.023 0.314 RESID 140 (L): H 8.322 8.322 8.217 0.105 N HA C CA CB H RESID 3 (A): -1.876 -0.259 0.308 0.520 -1.285 -0.045 RESID 4 (I): -4.336 -0.038 0.974 -0.036 1.348 -0.193 RESID 5 (L): -3.073 -0.273 0.656 1.043 -1.634 0.221 RESID 6 (A): -5.179 0.010 0.100 0.069 0.330 -0.555 RESID 7 (T): -8.776 -0.002 0.883 -1.200 1.295 -0.679 RESID 8 (M): -0.552 -0.088 1.748 -0.087 -1.174 0.490 RESID 9 (N): -2.522 -0.579 1.203 1.143 -1.094 -0.022 RESID 10 (V): 5.416 -0.228 0.116 -0.591 -0.690 -0.484 RESID 11 (P): ----- 0.128 -0.370 -0.723 0.155 ----- RESID 12 (A): 3.849 0.228 0.454 0.269 2.000 0.284 RESID 13 (G): 0.880 ----- -2.461 1.125 ----- 0.229 RESID 14 (P): ----- 0.126 1.237 0.478 0.664 ----- RESID 15 (A): 3.848 0.037 0.820 0.473 -1.024 1.039 RESID 16 (G): -0.910 ----- 0.766 0.297 ----- -0.079 RESID 17 (G): -0.166 ----- -0.014 0.213 ----- -0.140 RESID 18 (Q): -0.822 -0.104 -0.227 0.905 -0.057 0.562 RESID 19 (Q): -0.816 0.127 -0.508 -1.421 0.660 -0.300 RESID 20 (V): 2.265 -0.168 0.497 0.717 3.188 0.528 RESID 21 (D): 0.364 0.063 0.353 -0.361 -1.386 0.731 RESID 22 (L): 0.335 -0.088 0.458 -0.033 1.400 0.377 RESID 23 (A): -0.685 -0.409 -1.564 -0.642 -0.594 0.235 RESID 24 (S): -2.669 -0.021 -1.552 -0.710 -0.029 -0.743 RESID 25 (V): -4.751 0.324 -0.432 -1.191 1.409 -0.198 RESID 26 (L): 0.283 -0.165 -1.788 -0.776 -2.252 0.351 RESID 27 (T): -4.752 -0.276 -0.167 0.732 -0.563 -1.588 RESID 28 (P): ----- -0.120 -0.134 0.841 0.635 ----- RESID 29 (E): -1.194 -0.226 0.541 1.207 1.230 -0.297 RESID 30 (I): -1.650 0.070 -0.263 -0.808 0.611 0.197 RESID 31 (M): -4.173 0.425 1.043 -1.193 -0.596 -0.142 RESID 32 (A): 0.328 -0.055 -1.287 0.791 -0.217 0.938 RESID 33 (P): ----- 0.023 0.904 0.324 0.014 ----- RESID 34 (I): -0.543 0.036 -0.963 0.068 0.904 -0.899 RESID 35 (L): -4.942 -0.319 -0.884 -0.327 0.757 -0.278 RESID 36 (A): -2.827 -0.311 -0.589 -0.179 -0.279 0.008 RESID 37 (N): 0.495 -0.179 -0.466 1.722 0.929 -0.466 RESID 38 (A): 0.857 -0.057 0.932 0.846 0.166 0.184 RESID 39 (D): 0.403 -0.019 0.915 0.330 -0.984 -1.030 RESID 40 (V): 5.886 -0.375 0.808 1.653 -0.196 1.229 RESID 41 (Q): -2.204 -0.313 0.108 2.230 -1.495 0.676 RESID 42 (E): -3.258 -0.065 0.483 0.443 0.279 -0.234 RESID 43 (R): -0.496 0.028 -0.622 -1.236 -0.109 -0.195 RESID 44 (L): -1.812 0.030 -1.442 0.258 -0.131 -0.102 RESID 45 (L): -2.808 0.040 -0.916 -0.824 1.054 -0.586 RESID 46 (P): ----- 0.035 -0.189 0.462 -0.146 ----- RESID 47 (Y): 0.947 -0.256 -0.363 0.090 -0.893 0.291 RESID 48 (L): -0.140 0.297 0.011 0.168 0.963 0.324 RESID 49 (P): ----- -0.122 0.102 0.001 -0.055 ----- RESID 50 (S): -4.330 0.020 0.202 -0.955 0.413 -0.199 RESID 51 (G): -0.524 ----- 0.003 0.442 ----- 0.162 RESID 52 (E): -1.317 -0.157 -0.459 0.222 -0.496 -0.392 RESID 53 (S): -1.166 -0.109 -0.502 0.243 0.394 0.082 RESID 54 (L): -0.164 0.001 0.297 -0.008 0.893 0.218 RESID 55 (P): ----- 0.054 -1.444 0.095 -0.056 ----- RESID 56 (Q): -4.560 0.239 -0.646 -1.080 1.526 0.231 RESID 57 (T): -3.135 0.146 -0.902 -0.022 1.133 -1.356 RESID 58 (A): 0.249 -0.069 0.199 0.154 -0.188 0.094 RESID 59 (D): -1.118 -0.022 -0.872 -0.703 0.709 -0.240 RESID 60 (E): -1.454 0.070 0.528 -0.163 1.174 0.290 RESID 61 (I): 0.637 -0.043 -2.444 -0.814 -0.386 0.167 RESID 62 (Q): 0.236 -0.195 0.241 1.176 1.341 0.367 RESID 63 (N): -4.041 0.237 -0.772 -1.023 1.116 0.452 RESID 64 (T): -2.896 0.190 -0.347 -2.246 0.555 -0.230 RESID 65 (L): -1.103 -0.213 1.340 1.624 2.251 -0.221 RESID 68 (P): ----- -0.188 1.036 0.500 -0.638 ----- RESID 69 (Q): 0.511 0.164 0.986 -0.527 1.547 -1.287 RESID 70 (F): 2.998 -0.011 -0.296 1.086 0.178 0.779 RESID 71 (Q): 0.411 0.022 0.900 0.415 -0.758 0.364 RESID 72 (Q): 0.185 0.178 0.659 0.122 -0.065 0.366 RESID 73 (A): 1.040 -0.003 -0.046 0.471 -1.715 -0.361 RESID 74 (L): -0.382 -0.190 1.338 1.252 0.135 0.023 RESID 75 (G): 1.315 ----- 1.290 -0.185 ----- 0.377 RESID 76 (M): 2.110 -0.191 -0.621 0.625 1.506 -0.104 RESID 77 (F): -3.150 -0.237 -1.217 -0.259 -0.050 0.229 RESID 78 (S): -0.854 -0.297 -0.892 -0.186 -0.035 0.308 RESID 79 (A): 0.874 -0.029 1.189 0.195 -0.644 -0.784 RESID 80 (A): 0.461 0.337 1.643 0.116 -0.088 0.099 RESID 81 (L): 2.029 -0.056 2.211 -0.115 -0.393 0.840 RESID 82 (A): 2.400 0.107 -1.778 -0.159 0.071 -0.218 RESID 83 (S): -2.436 0.220 0.271 0.073 1.324 -0.210 RESID 84 (G): 0.293 ----- 0.763 0.436 ----- -0.095 RESID 85 (Q): -3.025 0.042 0.089 -0.078 0.499 0.190 RESID 86 (L): -5.271 -0.002 0.147 0.663 0.267 0.693 RESID 87 (G): -1.836 ----- -0.134 1.823 ----- -0.802 RESID 88 (P): ----- 0.223 -0.617 -0.406 0.988 ----- RESID 89 (L): -3.203 0.306 -0.634 -1.853 1.863 0.074 RESID 90 (M): -3.848 0.286 -0.753 -0.980 0.895 -0.561 RESID 91 (C): -1.306 0.188 0.013 -0.130 0.420 0.307 RESID 92 (Q): -0.294 0.238 -0.274 0.263 0.099 -0.062 RESID 93 (F): -0.806 0.129 -0.521 1.176 0.892 0.132 RESID 94 (G): 0.743 ----- -0.348 1.054 ----- 0.879 RESID 95 (L): -3.407 -0.067 -1.434 -0.087 -1.634 0.441 RESID 96 (P): ----- 0.108 0.263 -0.157 -0.081 ----- RESID 97 (A): 2.499 -0.040 1.227 0.698 -0.924 0.480 RESID 98 (E): -3.510 0.038 1.568 0.467 0.865 0.990 RESID 99 (A): -0.912 -0.140 -1.042 -0.094 0.353 -0.061 RESID 100 (V): 0.940 -0.459 0.847 1.733 0.342 -1.053 RESID 101 (E): -1.331 0.192 0.334 -0.326 -0.009 0.007 RESID 102 (A): -0.954 0.125 0.416 0.055 -0.048 -0.575 RESID 103 (A): -1.752 0.152 1.043 -0.310 -0.257 0.060 RESID 104 (N): 3.379 0.142 -0.506 0.487 -0.053 -0.064 RESID 105 (K): 0.489 0.134 -0.948 0.229 0.491 -0.571 RESID 106 (G): 0.231 ----- -0.584 1.138 ----- -0.234 RESID 107 (D): -2.369 -0.319 -1.271 -0.462 -0.002 -0.609 RESID 108 (V): 2.335 -0.631 0.054 1.285 0.216 -0.203 RESID 109 (E): -1.569 -0.246 0.588 1.233 0.891 -0.247 RESID 110 (A): -0.591 -0.051 1.004 -0.583 0.050 -0.870 RESID 111 (F): 1.999 -0.312 -1.120 1.507 0.434 0.715 RESID 112 (A): -1.209 -0.050 0.362 -0.253 0.129 -0.106 RESID 113 (K): -2.399 -0.003 0.264 0.070 -0.280 -0.054 RESID 114 (A): -1.773 0.131 -0.495 -1.022 0.289 -0.310 RESID 115 (M): -1.936 0.457 -0.660 -2.646 -1.904 -0.787 RESID 116 (Q): 3.977 -0.057 -1.061 0.118 1.533 -0.162 RESID 117 (N): 1.014 -0.013 -0.119 -1.161 -0.305 0.060 RESID 118 (N): 2.094 -0.078 -0.031 -0.238 -2.035 0.352 RESID 119 (A): 0.721 -0.109 0.756 0.924 -0.109 -0.135 RESID 120 (K): 1.091 0.077 -0.122 1.059 -1.228 0.437 RESID 121 (P): ----- -0.069 1.200 0.420 1.294 ----- RESID 122 (E): -1.991 -0.129 -0.514 1.480 1.610 0.447 RESID 123 (Q): -2.522 0.486 0.068 -2.258 1.530 -0.311 RESID 124 (K): 4.381 0.402 1.577 -0.820 1.626 0.387 RESID 125 (E): 2.180 -0.110 1.596 0.448 0.260 0.154 RESID 126 (G): 0.260 ----- -0.182 0.409 ----- 0.556 RESID 127 (D): -1.639 0.010 0.300 1.140 -1.397 0.120 RESID 128 (T): -1.766 -0.142 0.756 -0.081 0.897 -0.087 RESID 129 (K): -5.443 -0.259 0.903 1.440 1.538 -0.216 RESID 130 (D): 2.157 0.037 -0.282 -0.388 -0.012 -0.268 RESID 131 (K): 0.790 0.030 0.713 -0.443 0.888 0.129 RESID 132 (K): -0.865 -0.110 0.948 0.522 -0.988 0.203 RESID 133 (D): 2.097 0.161 0.128 -0.977 0.186 0.093 RESID 134 (E): 0.084 0.105 0.675 0.146 1.349 0.072 RESID 135 (E): -4.837 -0.186 -0.189 -0.189 -0.916 0.178 RESID 136 (E): 1.186 -0.181 0.587 0.557 -0.044 0.020 RESID 137 (D): -2.582 -0.092 0.147 0.810 -0.964 -0.123 RESID 138 (M): -4.761 -0.033 0.586 1.452 1.175 -0.526 RESID 139 (S): -2.055 0.039 -0.898 -1.312 0.225 0.034 RESID 140 (L): 3.246 0.295 -1.257 -1.541 0.314 0.105 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 125 Average Difference: 0.740 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 147 Average Difference: -0.001 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.881 ppm Count: 137 Average Difference: -0.034 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 137 Average Difference: -0.105 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.981 ppm Count: 127 Average Difference: -0.201 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 125 Average Difference: 0.010 +/- 0.492 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 5.009 -0.248 RESID 2 (N): C 174.709 174.709 174.496 0.213 RESID 2 (N): CA 53.175 53.175 52.637 0.538 RESID 2 (N): CB 38.867 38.867 39.743 -0.876 RESID 3 (A): N 124.754 124.754 125.084 -0.330 RESID 3 (A): HA 4.324 4.324 4.649 -0.325 RESID 3 (A): C 177.470 177.470 177.448 0.022 RESID 3 (A): CA 52.663 52.663 51.666 0.997 RESID 3 (A): CB 19.151 19.151 18.665 0.486 RESID 3 (A): H 8.386 8.386 8.545 -0.159 RESID 4 (I): N 120.292 120.292 122.436 -2.144 RESID 4 (I): HA 4.113 4.113 4.265 -0.152 RESID 4 (I): C 176.178 176.178 176.817 -0.639 RESID 4 (I): CA 61.180 61.180 60.511 0.669 RESID 4 (I): CB 38.334 38.334 39.083 -0.749 RESID 4 (I): H 8.148 8.148 8.550 -0.402 RESID 5 (L): N 126.295 126.295 120.424 5.871 RESID 5 (L): HA 4.383 4.383 3.684 0.699 RESID 5 (L): C 176.963 176.963 176.128 0.835 RESID 5 (L): CA 55.147 55.147 56.739 -1.592 RESID 5 (L): CB 42.287 42.287 41.371 0.916 RESID 5 (L): H 8.244 8.244 8.143 0.101 RESID 6 (A): N 124.823 124.823 117.821 7.002 RESID 6 (A): HA 4.375 4.375 4.278 0.097 RESID 6 (A): C 177.810 177.810 178.108 -0.298 RESID 6 (A): CA 52.604 52.604 52.550 0.054 RESID 6 (A): CB 19.279 19.279 19.927 -0.648 RESID 6 (A): H 8.292 8.292 8.240 0.052 RESID 7 (T): N 112.380 112.380 112.879 -0.499 RESID 7 (T): HA 4.326 4.326 3.925 0.401 RESID 7 (T): C 174.508 174.508 173.950 0.558 RESID 7 (T): CA 61.742 61.742 65.112 -3.370 RESID 7 (T): CB 69.804 69.804 68.294 1.510 RESID 7 (T): H 8.009 8.009 8.263 -0.254 RESID 8 (M): N 122.058 122.058 120.153 1.905 RESID 8 (M): HA 4.529 4.529 4.689 -0.160 RESID 8 (M): C 175.564 175.564 174.220 1.344 RESID 8 (M): CA 55.501 55.501 54.504 0.997 RESID 8 (M): CB 33.045 33.045 33.961 -0.916 RESID 8 (M): H 8.274 8.274 7.910 0.364 RESID 9 (N): N 120.173 120.173 124.778 -4.605 RESID 9 (N): HA 4.723 4.723 4.731 -0.008 RESID 9 (N): C 174.505 174.505 174.323 0.182 RESID 9 (N): CA 53.376 53.376 53.404 -0.028 RESID 9 (N): CB 38.973 38.973 38.596 0.377 RESID 9 (N): H 8.463 8.463 8.708 -0.245 RESID 10 (V): N 121.649 121.649 123.357 -1.708 RESID 10 (V): HA 4.427 4.427 4.623 -0.196 RESID 10 (V): C 174.237 174.237 174.243 -0.006 RESID 10 (V): CA 59.809 59.809 59.723 0.086 RESID 10 (V): CB 32.642 32.642 32.894 -0.252 RESID 10 (V): H 8.124 8.124 7.841 0.283 RESID 11 (P): HA 4.411 4.411 4.320 0.091 RESID 11 (P): C 176.429 176.429 176.939 -0.510 RESID 11 (P): CA 63.129 63.129 63.415 -0.286 RESID 11 (P): CB 32.099 32.099 31.964 0.135 RESID 12 (A): N 124.526 124.526 121.335 3.191 RESID 12 (A): HA 4.364 4.364 4.132 0.232 RESID 12 (A): C 177.884 177.884 176.928 0.956 RESID 12 (A): CA 52.258 52.258 52.048 0.210 RESID 12 (A): CB 19.434 19.434 18.217 1.217 RESID 12 (A): H 8.416 8.416 7.673 0.743 RESID 13 (G): N 108.168 108.168 107.142 1.026 RESID 13 (G): C 171.855 171.855 173.009 -1.154 RESID 13 (G): CA 44.542 44.542 44.349 0.193 RESID 13 (G): H 8.207 8.207 8.500 -0.293 RESID 14 (P): HA 4.424 4.424 4.500 -0.076 RESID 14 (P): C 177.176 177.176 176.128 1.048 RESID 14 (P): CA 63.197 63.197 63.200 -0.003 RESID 14 (P): CB 32.086 32.086 32.479 -0.393 RESID 15 (A): N 124.413 124.413 121.401 3.012 RESID 15 (A): HA 4.350 4.350 4.254 0.096 RESID 15 (A): C 178.388 178.388 177.209 1.179 RESID 15 (A): CA 52.684 52.684 52.496 0.188 RESID 15 (A): CB 19.033 19.033 19.130 -0.097 RESID 15 (A): H 8.519 8.519 7.805 0.714 RESID 16 (G): N 108.200 108.200 109.984 -1.784 RESID 16 (G): C 174.753 174.753 173.960 0.793 RESID 16 (G): CA 45.374 45.374 44.949 0.425 RESID 16 (G): H 8.379 8.379 8.122 0.257 RESID 17 (G): N 108.480 108.480 113.127 -4.647 RESID 17 (G): C 174.065 174.065 173.800 0.265 RESID 17 (G): CA 45.173 45.173 44.856 0.317 RESID 17 (G): H 8.248 8.248 8.311 -0.063 RESID 18 (Q): N 119.688 119.688 119.703 -0.015 RESID 18 (Q): HA 4.340 4.340 3.996 0.344 RESID 18 (Q): C 175.834 175.834 174.471 1.363 RESID 18 (Q): CA 55.815 55.815 55.782 0.032 RESID 18 (Q): CB 29.330 29.330 27.809 1.521 RESID 18 (Q): H 8.312 8.312 8.510 -0.198 RESID 19 (Q): N 122.017 122.017 122.598 -0.581 RESID 19 (Q): HA 4.375 4.375 4.558 -0.183 RESID 19 (Q): C 175.785 175.785 174.965 0.820 RESID 19 (Q): CA 55.805 55.805 55.021 0.784 RESID 19 (Q): CB 29.620 29.620 30.454 -0.834 RESID 19 (Q): H 8.523 8.523 8.249 0.274 RESID 20 (V): N 122.351 122.351 120.106 2.245 RESID 20 (V): HA 4.018 4.018 3.835 0.183 RESID 20 (V): C 175.086 175.086 174.926 0.160 RESID 20 (V): CA 62.307 62.307 62.679 -0.372 RESID 20 (V): CB 33.216 33.216 31.961 1.255 RESID 20 (V): H 8.348 8.348 8.332 0.016 RESID 21 (D): N 125.283 125.283 126.055 -0.772 RESID 21 (D): HA 4.726 4.726 4.673 0.053 RESID 21 (D): C 177.381 177.381 177.291 0.090 RESID 21 (D): CA 53.302 53.302 54.015 -0.713 RESID 21 (D): CB 40.855 40.855 41.283 -0.428 RESID 21 (D): H 8.544 8.544 8.424 0.120 RESID 22 (L): N 126.531 126.531 124.716 1.815 RESID 22 (L): HA 4.066 4.066 4.072 -0.006 RESID 22 (L): C 178.265 178.265 177.907 0.358 RESID 22 (L): CA 57.590 57.590 57.577 0.013 RESID 22 (L): CB 42.148 42.148 40.696 1.452 RESID 22 (L): H 8.787 8.787 8.152 0.635 RESID 23 (A): N 120.452 120.452 120.652 -0.200 RESID 23 (A): HA 4.194 4.194 4.654 -0.460 RESID 23 (A): C 178.142 178.142 179.261 -1.119 RESID 23 (A): CA 54.124 54.124 54.075 0.049 RESID 23 (A): CB 18.156 18.156 18.550 -0.394 RESID 23 (A): H 8.513 8.513 7.858 0.655 RESID 24 (S): N 111.063 111.063 113.712 -2.649 RESID 24 (S): HA 4.339 4.339 4.469 -0.130 RESID 24 (S): C 174.286 174.286 175.880 -1.594 RESID 24 (S): CA 60.101 60.101 60.170 -0.070 RESID 24 (S): CB 63.638 63.638 63.530 0.108 RESID 24 (S): H 7.760 7.760 8.244 -0.484 RESID 25 (V): N 117.027 117.027 119.390 -2.363 RESID 25 (V): HA 4.326 4.326 4.179 0.147 RESID 25 (V): C 175.146 175.146 175.507 -0.361 RESID 25 (V): CA 62.787 62.787 62.774 0.013 RESID 25 (V): CB 34.183 34.183 33.395 0.788 RESID 25 (V): H 7.313 7.313 7.395 -0.082 RESID 26 (L): N 121.654 121.654 122.047 -0.393 RESID 26 (L): HA 4.463 4.463 4.550 -0.087 RESID 26 (L): C 173.820 173.820 175.424 -1.604 RESID 26 (L): CA 52.806 52.806 54.148 -1.341 RESID 26 (L): CB 39.543 39.543 41.892 -2.349 RESID 26 (L): H 8.334 8.334 8.210 0.124 RESID 27 (T): N 108.991 108.991 114.051 -5.060 RESID 27 (T): HA 4.633 4.633 4.837 -0.204 RESID 27 (T): C 173.967 173.967 174.312 -0.345 RESID 27 (T): CA 59.363 59.363 58.695 0.668 RESID 27 (T): CB 68.558 68.558 69.115 -0.557 RESID 27 (T): H 6.617 6.617 8.328 -1.711 RESID 28 (P): HA 3.716 3.716 3.995 -0.279 RESID 28 (P): C 177.534 177.534 178.180 -0.646 RESID 28 (P): CA 66.107 66.107 65.504 0.604 RESID 28 (P): CB 31.698 31.698 31.354 0.344 RESID 29 (E): N 114.505 114.505 116.131 -1.626 RESID 29 (E): HA 3.848 3.848 4.229 -0.381 RESID 29 (E): C 178.609 178.609 177.864 0.745 RESID 29 (E): CA 59.848 59.848 58.487 1.361 RESID 29 (E): CB 29.137 29.137 28.800 0.337 RESID 29 (E): H 8.330 8.330 8.715 -0.385 RESID 30 (I): N 118.615 118.615 117.823 0.792 RESID 30 (I): HA 3.818 3.818 3.930 -0.112 RESID 30 (I): C 177.209 177.209 176.862 0.347 RESID 30 (I): CA 63.237 63.237 63.513 -0.276 RESID 30 (I): CB 38.696 38.696 38.564 0.132 RESID 30 (I): H 7.257 7.257 7.490 -0.233 RESID 31 (M): N 111.899 111.899 116.602 -4.703 RESID 31 (M): HA 4.534 4.534 4.256 0.278 RESID 31 (M): C 178.584 178.584 177.546 1.038 RESID 31 (M): CA 53.801 53.801 54.049 -0.248 RESID 31 (M): CB 30.620 30.620 30.788 -0.168 RESID 31 (M): H 8.206 8.206 7.598 0.608 RESID 32 (A): N 124.526 124.526 124.664 -0.138 RESID 32 (A): HA 4.092 4.092 4.125 -0.033 RESID 32 (A): C 175.174 175.174 176.520 -1.346 RESID 32 (A): CA 57.902 57.902 56.888 1.014 RESID 32 (A): CB 15.909 15.909 16.099 -0.189 RESID 32 (A): H 8.416 8.416 7.831 0.585 RESID 33 (P): HA 4.293 4.293 4.253 0.040 RESID 33 (P): C 178.002 178.002 177.195 0.807 RESID 33 (P): CA 65.300 65.300 65.002 0.298 RESID 33 (P): CB 31.202 31.202 31.343 -0.141 RESID 34 (I): N 116.007 116.007 117.349 -1.342 RESID 34 (I): HA 3.098 3.098 2.903 0.195 RESID 34 (I): C 176.914 176.914 177.856 -0.942 RESID 34 (I): CA 64.231 64.231 64.397 -0.166 RESID 34 (I): CB 38.638 38.638 37.664 0.974 RESID 34 (I): H 6.426 6.426 6.989 -0.563 RESID 35 (L): N 113.851 113.851 118.619 -4.768 RESID 35 (L): HA 3.908 3.908 4.213 -0.305 RESID 35 (L): C 176.865 176.865 177.655 -0.790 RESID 35 (L): CA 56.152 56.152 56.393 -0.241 RESID 35 (L): CB 42.046 42.046 41.195 0.851 RESID 35 (L): H 8.135 8.135 8.219 -0.084 RESID 36 (A): N 115.531 115.531 118.034 -2.503 RESID 36 (A): HA 4.010 4.010 4.209 -0.199 RESID 36 (A): C 176.497 176.497 176.915 -0.418 RESID 36 (A): CA 52.308 52.308 52.310 -0.002 RESID 36 (A): CB 19.114 19.114 19.291 -0.177 RESID 36 (A): H 7.340 7.340 7.249 0.091 RESID 37 (N): N 119.135 119.135 118.379 0.756 RESID 37 (N): HA 4.594 4.594 4.803 -0.209 RESID 37 (N): C 175.613 175.613 175.810 -0.197 RESID 37 (N): CA 54.564 54.564 53.060 1.504 RESID 37 (N): CB 40.740 40.740 39.993 0.747 RESID 37 (N): H 7.208 7.208 7.683 -0.475 RESID 38 (A): N 130.194 130.194 129.457 0.737 RESID 38 (A): HA 3.989 3.989 4.014 -0.025 RESID 38 (A): C 179.714 179.714 179.158 0.556 RESID 38 (A): CA 55.721 55.721 55.333 0.388 RESID 38 (A): CB 18.879 18.879 18.443 0.436 RESID 38 (A): H 9.169 9.169 8.929 0.240 RESID 39 (D): N 118.429 118.429 118.574 -0.145 RESID 39 (D): HA 4.529 4.529 4.732 -0.203 RESID 39 (D): C 179.223 179.223 178.661 0.562 RESID 39 (D): CA 57.618 57.618 57.073 0.545 RESID 39 (D): CB 40.536 40.536 40.807 -0.271 RESID 39 (D): H 7.875 7.875 8.639 -0.764 RESID 40 (V): N 122.487 122.487 118.368 4.119 RESID 40 (V): HA 3.400 3.400 3.857 -0.457 RESID 40 (V): C 178.560 178.560 177.692 0.868 RESID 40 (V): CA 67.110 67.110 65.704 1.406 RESID 40 (V): CB 31.550 31.550 31.564 -0.015 RESID 40 (V): H 8.553 8.553 8.411 0.142 RESID 41 (Q): N 117.346 117.346 119.773 -2.427 RESID 41 (Q): HA 3.679 3.679 4.011 -0.332 RESID 41 (Q): C 178.609 178.609 178.727 -0.118 RESID 41 (Q): CA 61.220 61.220 59.213 2.007 RESID 41 (Q): CB 26.851 26.851 28.328 -1.477 RESID 41 (Q): H 8.682 8.682 7.805 0.877 RESID 42 (E): N 117.437 117.437 118.340 -0.903 RESID 42 (E): HA 4.058 4.058 4.138 -0.080 RESID 42 (E): C 178.683 178.683 178.305 0.378 RESID 42 (E): CA 59.653 59.653 58.514 1.139 RESID 42 (E): CB 29.668 29.668 29.364 0.304 RESID 42 (E): H 7.746 7.746 7.854 -0.108 RESID 43 (R): N 115.123 115.123 117.213 -2.090 RESID 43 (R): HA 4.226 4.226 4.193 0.033 RESID 43 (R): C 176.890 176.890 177.382 -0.492 RESID 43 (R): CA 56.570 56.570 57.547 -0.977 RESID 43 (R): CB 30.047 30.047 30.205 -0.158 RESID 43 (R): H 7.431 7.431 7.618 -0.187 RESID 44 (L): N 117.235 117.235 118.712 -1.477 RESID 44 (L): HA 4.442 4.442 4.429 0.013 RESID 44 (L): C 177.528 177.528 178.992 -1.464 RESID 44 (L): CA 56.133 56.133 55.774 0.359 RESID 44 (L): CB 41.713 41.713 41.842 -0.129 RESID 44 (L): H 7.838 7.838 7.479 0.359 RESID 45 (L): N 118.929 118.929 121.415 -2.486 RESID 45 (L): HA 4.111 4.111 4.085 0.026 RESID 45 (L): C 175.956 175.956 176.946 -0.990 RESID 45 (L): CA 59.561 59.561 60.233 -0.672 RESID 45 (L): CB 40.081 40.081 39.063 1.018 RESID 45 (L): H 7.371 7.371 7.713 -0.342 RESID 46 (P): HA 4.218 4.218 4.152 0.066 RESID 46 (P): C 176.530 176.530 176.668 -0.138 RESID 46 (P): CA 65.055 65.055 64.742 0.313 RESID 46 (P): CB 30.885 30.885 31.254 -0.369 RESID 47 (Y): N 114.451 114.451 113.186 1.265 RESID 47 (Y): HA 4.403 4.403 4.646 -0.243 RESID 47 (Y): C 174.974 174.974 175.318 -0.344 RESID 47 (Y): CA 57.284 57.284 57.126 0.158 RESID 47 (Y): CB 38.288 38.288 38.730 -0.442 RESID 47 (Y): H 7.901 7.901 7.471 0.430 RESID 48 (L): N 124.290 124.290 124.565 -0.275 RESID 48 (L): HA 4.643 4.643 4.382 0.261 RESID 48 (L): C 175.097 175.097 175.349 -0.252 RESID 48 (L): CA 53.350 53.350 52.973 0.377 RESID 48 (L): CB 43.576 43.576 42.049 1.527 RESID 48 (L): H 7.524 7.524 7.178 0.346 RESID 49 (P): HA 4.412 4.412 4.582 -0.170 RESID 49 (P): C 176.351 176.351 176.182 0.169 RESID 49 (P): CA 62.669 62.669 62.525 0.144 RESID 49 (P): CB 32.153 32.153 32.593 -0.439 RESID 50 (S): N 115.906 115.906 115.776 0.130 RESID 50 (S): HA 4.200 4.200 4.260 -0.060 RESID 50 (S): C 176.030 176.030 175.608 0.422 RESID 50 (S): CA 59.744 59.744 59.357 0.387 RESID 50 (S): CB 63.201 63.201 62.718 0.483 RESID 50 (S): H 8.388 8.388 8.376 0.012 RESID 51 (G): N 113.882 113.882 112.591 1.291 RESID 51 (G): C 174.139 174.139 174.299 -0.160 RESID 51 (G): CA 45.354 45.354 45.456 -0.102 RESID 51 (G): H 8.752 8.752 8.786 -0.034 RESID 52 (E): N 119.796 119.796 120.779 -0.983 RESID 52 (E): HA 4.580 4.580 4.587 -0.007 RESID 52 (E): C 175.171 175.171 175.547 -0.376 RESID 52 (E): CA 55.387 55.387 54.717 0.670 RESID 52 (E): CB 31.070 31.070 31.648 -0.578 RESID 52 (E): H 7.778 7.778 7.708 0.070 RESID 53 (S): N 114.056 114.056 115.084 -1.028 RESID 53 (S): HA 4.690 4.690 4.681 0.009 RESID 53 (S): C 173.451 173.451 173.574 -0.123 RESID 53 (S): CA 57.553 57.553 57.197 0.356 RESID 53 (S): CB 65.558 65.558 64.881 0.677 RESID 53 (S): H 8.476 8.476 8.367 0.109 RESID 54 (L): N 123.576 123.576 123.558 0.018 RESID 54 (L): HA 4.688 4.688 4.714 -0.026 RESID 54 (L): C 174.999 174.999 174.834 0.165 RESID 54 (L): CA 52.525 52.525 52.279 0.246 RESID 54 (L): CB 42.576 42.576 42.024 0.552 RESID 54 (L): H 8.640 8.640 8.250 0.390 RESID 55 (P): HA 4.516 4.516 4.496 0.020 RESID 55 (P): C 175.771 175.771 177.178 -1.407 RESID 55 (P): CA 62.600 62.600 62.446 0.154 RESID 55 (P): CB 32.288 32.288 32.398 -0.110 RESID 56 (Q): N 117.006 117.006 121.203 -4.197 RESID 56 (Q): HA 4.459 4.459 4.214 0.245 RESID 56 (Q): C 176.325 176.325 176.374 -0.049 RESID 56 (Q): CA 56.637 56.637 58.396 -1.759 RESID 56 (Q): CB 31.129 31.129 29.178 1.951 RESID 56 (Q): H 8.720 8.720 8.809 -0.089 RESID 57 (T): N 107.255 107.255 106.498 0.757 RESID 57 (T): HA 4.735 4.735 4.562 0.173 RESID 57 (T): C 174.409 174.409 175.034 -0.625 RESID 57 (T): CA 59.681 59.681 59.193 0.488 RESID 57 (T): CB 72.075 72.075 71.566 0.509 RESID 57 (T): H 7.515 7.515 7.687 -0.172 RESID 58 (A): N 125.331 125.331 124.277 1.054 RESID 58 (A): HA 3.951 3.951 4.011 -0.060 RESID 58 (A): C 179.346 179.346 179.165 0.181 RESID 58 (A): CA 54.853 54.853 54.612 0.241 RESID 58 (A): CB 17.836 17.836 18.352 -0.516 RESID 58 (A): H 8.976 8.976 8.762 0.214 RESID 59 (D): N 116.879 116.879 118.315 -1.436 RESID 59 (D): HA 4.315 4.315 4.293 0.022 RESID 59 (D): C 177.921 177.921 178.542 -0.621 RESID 59 (D): CA 57.133 57.133 57.941 -0.808 RESID 59 (D): CB 41.049 41.049 40.415 0.634 RESID 59 (D): H 8.484 8.484 8.481 0.003 RESID 60 (E): N 118.157 118.157 119.201 -1.044 RESID 60 (E): HA 4.146 4.146 4.034 0.112 RESID 60 (E): C 179.567 179.567 178.936 0.631 RESID 60 (E): CA 58.737 58.737 58.841 -0.104 RESID 60 (E): CB 30.733 30.733 29.243 1.490 RESID 60 (E): H 7.737 7.737 7.633 0.104 RESID 61 (I): N 120.988 120.988 120.546 0.442 RESID 61 (I): HA 3.654 3.654 3.655 -0.001 RESID 61 (I): C 175.907 175.907 178.358 -2.451 RESID 61 (I): CA 64.350 64.350 65.386 -1.036 RESID 61 (I): CB 37.263 37.263 37.553 -0.290 RESID 61 (I): H 7.948 7.948 8.174 -0.226 RESID 62 (Q): N 116.321 116.321 117.042 -0.721 RESID 62 (Q): HA 3.886 3.886 4.024 -0.138 RESID 62 (Q): C 177.135 177.135 177.824 -0.689 RESID 62 (Q): CA 58.441 58.441 58.025 0.416 RESID 62 (Q): CB 29.241 29.241 27.897 1.344 RESID 62 (Q): H 8.062 8.062 7.830 0.232 RESID 63 (N): N 113.530 113.530 117.566 -4.036 RESID 63 (N): HA 4.837 4.837 4.643 0.194 RESID 63 (N): C 176.423 176.423 177.248 -0.825 RESID 63 (N): CA 54.726 54.726 55.051 -0.325 RESID 63 (N): CB 40.231 40.231 38.889 1.342 RESID 63 (N): H 8.157 8.157 7.755 0.402 RESID 64 (T): N 112.828 112.828 116.055 -3.227 RESID 64 (T): HA 4.468 4.468 4.100 0.368 RESID 64 (T): C 174.900 174.900 175.077 -0.177 RESID 64 (T): CA 63.656 63.656 66.010 -2.354 RESID 64 (T): CB 70.069 70.069 69.536 0.533 RESID 64 (T): H 8.052 8.052 8.286 -0.234 RESID 65 (L): N 121.163 121.163 122.926 -1.763 RESID 65 (L): HA 4.452 4.452 4.686 -0.234 RESID 65 (L): C 177.970 177.970 176.239 1.731 RESID 65 (L): CA 55.758 55.758 53.681 2.077 RESID 65 (L): CB 41.971 41.971 40.927 1.044 RESID 65 (L): H 7.658 7.658 8.013 -0.355 RESID 68 (P): HA 4.271 4.271 4.322 -0.051 RESID 68 (P): C 179.697 179.697 178.667 1.030 RESID 68 (P): CA 65.786 65.786 65.847 -0.060 RESID 68 (P): CB 31.335 31.335 31.898 -0.563 RESID 69 (Q): N 117.154 117.154 115.279 1.875 RESID 69 (Q): HA 4.195 4.195 4.128 0.067 RESID 69 (Q): C 179.121 179.121 177.857 1.264 RESID 69 (Q): CA 58.598 58.598 58.312 0.285 RESID 69 (Q): CB 29.159 29.159 28.395 0.764 RESID 69 (Q): H 7.567 7.567 8.764 -1.197 RESID 70 (F): N 123.399 123.399 121.345 2.054 RESID 70 (F): HA 4.164 4.164 4.158 0.006 RESID 70 (F): C 176.816 176.816 176.964 -0.148 RESID 70 (F): CA 61.873 61.873 60.837 1.036 RESID 70 (F): CB 38.765 38.765 38.724 0.041 RESID 70 (F): H 8.952 8.952 8.065 0.887 RESID 71 (Q): N 117.543 117.543 118.017 -0.474 RESID 71 (Q): HA 3.708 3.708 3.712 -0.004 RESID 71 (Q): C 179.444 179.444 178.336 1.108 RESID 71 (Q): CA 59.289 59.289 59.100 0.189 RESID 71 (Q): CB 27.736 27.736 28.335 -0.599 RESID 71 (Q): H 8.548 8.548 8.505 0.043 RESID 72 (Q): N 119.855 119.855 119.848 0.007 RESID 72 (Q): HA 4.146 4.146 4.018 0.128 RESID 72 (Q): C 178.830 178.830 178.058 0.772 RESID 72 (Q): CA 59.117 59.117 58.863 0.254 RESID 72 (Q): CB 28.608 28.608 28.461 0.147 RESID 72 (Q): H 7.924 7.924 7.600 0.324 RESID 73 (A): N 124.052 124.052 121.776 2.276 RESID 73 (A): HA 4.152 4.152 4.153 -0.001 RESID 73 (A): C 179.616 179.616 179.866 -0.250 RESID 73 (A): CA 55.371 55.371 54.674 0.697 RESID 73 (A): CB 16.831 16.831 18.467 -1.636 RESID 73 (A): H 7.947 7.947 8.131 -0.184 RESID 74 (L): N 117.950 117.950 119.211 -1.261 RESID 74 (L): HA 3.833 3.833 4.080 -0.247 RESID 74 (L): C 179.739 179.739 178.747 0.992 RESID 74 (L): CA 57.329 57.329 56.355 0.974 RESID 74 (L): CB 41.286 41.286 41.249 0.037 RESID 74 (L): H 8.414 8.414 8.385 0.029 RESID 75 (G): N 108.874 108.874 107.498 1.376 RESID 75 (G): C 176.939 176.939 175.677 1.262 RESID 75 (G): CA 47.108 47.108 47.395 -0.287 RESID 75 (G): H 8.131 8.131 8.208 -0.077 RESID 76 (M): N 122.549 122.549 120.260 2.289 RESID 76 (M): HA 4.009 4.009 4.187 -0.178 RESID 76 (M): C 176.890 176.890 177.610 -0.720 RESID 76 (M): CA 59.240 59.240 58.626 0.614 RESID 76 (M): CB 33.773 33.773 32.295 1.478 RESID 76 (M): H 7.785 7.785 7.683 0.102 RESID 77 (F): N 118.831 118.831 122.011 -3.180 RESID 77 (F): HA 3.748 3.748 4.018 -0.270 RESID 77 (F): C 175.883 175.883 177.120 -1.237 RESID 77 (F): CA 61.756 61.756 62.039 -0.283 RESID 77 (F): CB 39.119 39.119 39.278 -0.159 RESID 77 (F): H 8.415 8.415 8.103 0.312 RESID 78 (S): N 114.446 114.446 115.315 -0.869 RESID 78 (S): HA 3.607 3.607 3.880 -0.273 RESID 78 (S): C 175.637 175.637 176.593 -0.956 RESID 78 (S): CA 61.685 61.685 61.719 -0.034 RESID 78 (S): CB 62.908 62.908 63.048 -0.140 RESID 78 (S): H 8.789 8.789 8.603 0.186 RESID 79 (A): N 123.856 123.856 124.117 -0.261 RESID 79 (A): HA 3.880 3.880 3.774 0.106 RESID 79 (A): C 180.082 180.082 178.816 1.266 RESID 79 (A): CA 54.847 54.847 54.824 0.023 RESID 79 (A): CB 17.305 17.305 17.830 -0.525 RESID 79 (A): H 7.339 7.339 8.167 -0.828 RESID 80 (A): N 120.779 120.779 120.854 -0.075 RESID 80 (A): HA 3.889 3.889 3.809 0.080 RESID 80 (A): C 180.696 180.696 179.366 1.330 RESID 80 (A): CA 54.375 54.375 54.449 -0.074 RESID 80 (A): CB 18.152 18.152 18.230 -0.078 RESID 80 (A): H 7.615 7.615 7.531 0.084 RESID 81 (L): N 122.379 122.379 120.382 1.997 RESID 81 (L): HA 3.652 3.652 3.739 -0.087 RESID 81 (L): C 180.942 180.942 179.180 1.762 RESID 81 (L): CA 57.263 57.263 57.382 -0.119 RESID 81 (L): CB 41.313 41.313 41.612 -0.299 RESID 81 (L): H 8.774 8.774 7.841 0.933 RESID 82 (A): N 122.212 122.212 120.877 1.335 RESID 82 (A): HA 4.329 4.329 4.005 0.324 RESID 82 (A): C 178.044 178.044 179.597 -1.553 RESID 82 (A): CA 54.089 54.089 54.759 -0.670 RESID 82 (A): CB 18.152 18.152 18.230 -0.078 RESID 82 (A): H 8.244 8.244 8.546 -0.302 RESID 83 (S): N 110.518 110.518 113.322 -2.804 RESID 83 (S): HA 4.447 4.447 4.233 0.214 RESID 83 (S): C 175.760 175.760 175.622 0.138 RESID 83 (S): CA 59.827 59.827 60.566 -0.739 RESID 83 (S): CB 64.836 64.836 63.576 1.260 RESID 83 (S): H 7.375 7.375 7.681 -0.306 RESID 84 (G): N 109.085 109.085 108.142 0.943 RESID 84 (G): C 176.374 176.374 176.174 0.200 RESID 84 (G): CA 46.059 46.059 45.792 0.267 RESID 84 (G): H 7.820 7.820 7.923 -0.103 RESID 85 (Q): N 116.221 116.221 121.431 -5.210 RESID 85 (Q): HA 4.237 4.237 4.035 0.202 RESID 85 (Q): C 176.693 176.693 177.239 -0.546 RESID 85 (Q): CA 57.123 57.123 58.465 -1.342 RESID 85 (Q): CB 29.627 29.627 28.905 0.722 RESID 85 (Q): H 7.879 7.879 7.826 0.053 RESID 86 (L): N 114.634 114.634 118.185 -3.551 RESID 86 (L): HA 4.436 4.436 4.356 0.080 RESID 86 (L): C 177.855 177.855 177.122 0.733 RESID 86 (L): CA 54.567 54.567 53.759 0.808 RESID 86 (L): CB 42.206 42.206 41.758 0.448 RESID 86 (L): H 8.193 8.193 7.516 0.677 RESID 87 (G): N 107.332 107.332 108.758 -1.426 RESID 87 (G): C 173.746 173.746 173.885 -0.139 RESID 87 (G): CA 49.321 49.321 47.744 1.577 RESID 87 (G): H 7.674 7.674 7.632 0.042 RESID 88 (P): HA 4.450 4.450 4.291 0.159 RESID 88 (P): C 177.801 177.801 178.327 -0.526 RESID 88 (P): CA 64.842 64.842 65.069 -0.227 RESID 88 (P): CB 32.188 32.188 31.215 0.973 RESID 89 (L): N 114.355 114.355 117.406 -3.051 RESID 89 (L): HA 4.392 4.392 4.163 0.229 RESID 89 (L): C 178.461 178.461 178.746 -0.285 RESID 89 (L): CA 55.564 55.564 57.126 -1.562 RESID 89 (L): CB 42.794 42.794 41.336 1.458 RESID 89 (L): H 7.515 7.515 7.437 0.078 RESID 90 (M): N 114.141 114.141 119.083 -4.942 RESID 90 (M): HA 4.957 4.957 4.660 0.297 RESID 90 (M): C 177.381 177.381 177.814 -0.433 RESID 90 (M): CA 55.778 55.778 56.065 -0.287 RESID 90 (M): CB 31.794 31.794 31.155 0.638 RESID 90 (M): H 7.795 7.795 8.166 -0.371 RESID 91 (C): N 116.330 116.330 117.729 -1.399 RESID 91 (C): HA 4.422 4.422 4.319 0.103 RESID 91 (C): C 175.932 175.932 176.788 -0.856 RESID 91 (C): CA 60.075 60.075 61.005 -0.930 RESID 91 (C): CB 27.156 27.156 27.076 0.080 RESID 91 (C): H 8.027 8.027 7.696 0.331 RESID 92 (Q): N 118.006 118.006 119.958 -1.952 RESID 92 (Q): HA 4.364 4.364 4.117 0.247 RESID 92 (Q): C 175.932 175.932 176.048 -0.116 RESID 92 (Q): CA 56.673 56.673 57.341 -0.668 RESID 92 (Q): CB 28.813 28.813 27.619 1.194 RESID 92 (Q): H 7.385 7.385 7.522 -0.137 RESID 93 (F): N 116.985 116.985 118.740 -1.755 RESID 93 (F): HA 4.837 4.837 4.803 0.034 RESID 93 (F): C 175.465 175.465 176.124 -0.659 RESID 93 (F): CA 58.373 58.373 57.404 0.969 RESID 93 (F): CB 40.326 40.326 39.465 0.861 RESID 93 (F): H 7.549 7.549 7.442 0.107 RESID 94 (G): N 110.198 110.198 108.473 1.725 RESID 94 (G): C 174.728 174.728 174.529 0.199 RESID 94 (G): CA 46.713 46.713 45.482 1.231 RESID 94 (G): H 8.394 8.394 7.577 0.817 RESID 95 (L): N 118.734 118.734 122.323 -3.589 RESID 95 (L): HA 4.481 4.481 4.623 -0.142 RESID 95 (L): C 173.992 173.992 175.631 -1.639 RESID 95 (L): CA 53.115 53.115 53.064 0.051 RESID 95 (L): CB 40.183 40.183 41.572 -1.389 RESID 95 (L): H 8.007 8.007 7.726 0.281 RESID 96 (P): HA 4.501 4.501 4.296 0.205 RESID 96 (P): C 177.779 177.779 177.711 0.068 RESID 96 (P): CA 62.721 62.721 62.936 -0.215 RESID 96 (P): CB 32.309 32.309 32.111 0.198 RESID 97 (A): N 128.262 128.262 126.284 1.978 RESID 97 (A): HA 4.014 4.014 3.986 0.028 RESID 97 (A): C 180.402 180.402 179.311 1.091 RESID 97 (A): CA 55.863 55.863 55.067 0.796 RESID 97 (A): CB 18.112 18.112 18.701 -0.590 RESID 97 (A): H 9.103 9.103 8.805 0.298 RESID 98 (E): N 116.009 116.009 117.638 -1.629 RESID 98 (E): HA 4.074 4.074 4.133 -0.059 RESID 98 (E): C 179.861 179.861 178.282 1.579 RESID 98 (E): CA 59.867 59.867 59.490 0.377 RESID 98 (E): CB 29.281 29.281 28.286 0.995 RESID 98 (E): H 9.711 9.711 8.928 0.783 RESID 99 (A): N 121.813 121.813 123.954 -2.141 RESID 99 (A): HA 4.001 4.001 4.204 -0.203 RESID 99 (A): C 178.535 178.535 179.443 -0.908 RESID 99 (A): CA 54.696 54.696 54.606 0.090 RESID 99 (A): CB 18.322 18.322 17.918 0.404 RESID 99 (A): H 7.652 7.652 7.563 0.089 RESID 100 (V): N 120.280 120.280 119.902 0.378 RESID 100 (V): HA 3.396 3.396 3.829 -0.433 RESID 100 (V): C 178.363 178.363 177.518 0.845 RESID 100 (V): CA 67.552 67.552 65.906 1.646 RESID 100 (V): CB 31.645 31.645 31.176 0.469 RESID 100 (V): H 7.575 7.575 8.652 -1.077 RESID 101 (E): N 119.439 119.439 120.304 -0.865 RESID 101 (E): HA 4.195 4.195 3.973 0.222 RESID 101 (E): C 178.953 178.953 178.605 0.348 RESID 101 (E): CA 59.366 59.366 60.082 -0.716 RESID 101 (E): CB 29.160 29.160 29.576 -0.416 RESID 101 (E): H 8.321 8.321 8.290 0.031 RESID 102 (A): N 120.423 120.423 121.729 -1.306 RESID 102 (A): HA 4.245 4.245 4.104 0.141 RESID 102 (A): C 180.156 180.156 179.696 0.460 RESID 102 (A): CA 55.210 55.210 55.051 0.159 RESID 102 (A): CB 18.152 18.152 18.217 -0.065 RESID 102 (A): H 7.558 7.558 8.030 -0.472 RESID 103 (A): N 119.493 119.493 120.196 -0.703 RESID 103 (A): HA 3.903 3.903 3.707 0.196 RESID 103 (A): C 180.328 180.328 178.835 1.493 RESID 103 (A): CA 54.802 54.802 55.049 -0.247 RESID 103 (A): CB 18.123 18.123 18.345 -0.222 RESID 103 (A): H 8.425 8.425 8.494 -0.069 RESID 104 (N): N 119.350 119.350 115.157 4.193 RESID 104 (N): HA 4.583 4.583 4.534 0.049 RESID 104 (N): C 176.792 176.792 177.093 -0.301 RESID 104 (N): CA 56.005 56.005 55.349 0.656 RESID 104 (N): CB 38.334 38.334 38.959 -0.625 RESID 104 (N): H 8.401 8.401 7.830 0.571 RESID 105 (K): N 117.002 117.002 117.580 -0.578 RESID 105 (K): HA 4.360 4.360 4.190 0.170 RESID 105 (K): C 176.718 176.718 177.815 -1.097 RESID 105 (K): CA 56.252 56.252 56.397 -0.145 RESID 105 (K): CB 33.310 33.310 32.614 0.696 RESID 105 (K): H 7.657 7.657 8.159 -0.502 RESID 106 (G): N 108.960 108.960 107.963 0.997 RESID 106 (G): C 173.034 173.034 173.655 -0.621 RESID 106 (G): CA 46.114 46.114 45.116 0.998 RESID 106 (G): H 7.737 7.737 7.869 -0.132 RESID 107 (D): N 118.849 118.849 121.499 -2.650 RESID 107 (D): HA 4.749 4.749 4.959 -0.210 RESID 107 (D): C 175.318 175.318 176.471 -1.153 RESID 107 (D): CA 52.259 52.259 51.995 0.265 RESID 107 (D): CB 42.032 42.032 41.044 0.988 RESID 107 (D): H 7.790 7.790 8.281 -0.491 RESID 108 (V): N 125.282 125.282 123.274 2.008 RESID 108 (V): HA 3.483 3.483 3.913 -0.430 RESID 108 (V): C 177.209 177.209 177.268 -0.059 RESID 108 (V): CA 66.569 66.569 64.990 1.579 RESID 108 (V): CB 32.054 32.054 31.528 0.526 RESID 108 (V): H 8.404 8.404 8.313 0.091 RESID 109 (E): N 120.548 120.548 121.598 -1.050 RESID 109 (E): HA 4.000 4.000 4.139 -0.139 RESID 109 (E): C 179.149 179.149 178.566 0.583 RESID 109 (E): CA 60.077 60.077 59.226 0.851 RESID 109 (E): CB 29.180 29.180 28.805 0.375 RESID 109 (E): H 8.308 8.308 8.070 0.238 RESID 110 (A): N 121.703 121.703 122.101 -0.398 RESID 110 (A): HA 4.088 4.088 4.135 -0.047 RESID 110 (A): C 180.402 180.402 179.617 0.785 RESID 110 (A): CA 54.343 54.343 54.861 -0.518 RESID 110 (A): CB 18.192 18.192 18.235 -0.043 RESID 110 (A): H 8.186 8.186 9.046 -0.860 RESID 111 (F): N 122.282 122.282 120.208 2.074 RESID 111 (F): HA 3.808 3.808 4.146 -0.338 RESID 111 (F): C 175.613 175.613 176.653 -1.040 RESID 111 (F): CA 62.696 62.696 61.066 1.630 RESID 111 (F): CB 39.629 39.629 39.318 0.311 RESID 111 (F): H 8.368 8.368 7.707 0.661 RESID 112 (A): N 120.772 120.772 122.499 -1.727 RESID 112 (A): HA 3.758 3.758 3.816 -0.058 RESID 112 (A): C 179.297 179.297 178.972 0.325 RESID 112 (A): CA 55.634 55.634 55.794 -0.161 RESID 112 (A): CB 18.156 18.156 18.051 0.105 RESID 112 (A): H 8.527 8.527 8.619 -0.092 RESID 113 (K): N 116.702 116.702 118.756 -2.054 RESID 113 (K): HA 3.955 3.955 3.982 -0.027 RESID 113 (K): C 178.830 178.830 178.551 0.279 RESID 113 (K): CA 59.289 59.289 59.291 -0.001 RESID 113 (K): CB 32.260 32.260 32.510 -0.250 RESID 113 (K): H 8.104 8.104 8.241 -0.137 RESID 114 (A): N 120.004 120.004 121.564 -1.560 RESID 114 (A): HA 4.100 4.100 3.994 0.106 RESID 114 (A): C 179.714 179.714 179.685 0.029 RESID 114 (A): CA 54.038 54.038 55.062 -1.024 RESID 114 (A): CB 18.533 18.533 18.417 0.116 RESID 114 (A): H 7.846 7.846 7.671 0.175 RESID 115 (M): N 114.796 114.796 117.079 -2.283 RESID 115 (M): HA 4.413 4.413 4.027 0.386 RESID 115 (M): C 178.093 178.093 179.057 -0.964 RESID 115 (M): CA 54.660 54.660 57.078 -2.418 RESID 115 (M): CB 29.704 29.704 31.584 -1.880 RESID 115 (M): H 7.505 7.505 8.294 -0.789 RESID 116 (Q): N 120.694 120.694 118.151 2.543 RESID 116 (Q): HA 4.112 4.112 4.145 -0.033 RESID 116 (Q): C 176.939 176.939 177.935 -0.996 RESID 116 (Q): CA 57.802 57.802 58.105 -0.303 RESID 116 (Q): CB 29.204 29.204 28.056 1.148 RESID 116 (Q): H 7.888 7.888 8.235 -0.347 RESID 117 (N): N 117.693 117.693 116.274 1.419 RESID 117 (N): HA 4.647 4.647 4.603 0.044 RESID 117 (N): C 175.367 175.367 176.003 -0.636 RESID 117 (N): CA 53.878 53.878 55.813 -1.935 RESID 117 (N): CB 38.624 38.624 39.357 -0.733 RESID 117 (N): H 8.235 8.235 7.832 0.403 RESID 118 (N): N 118.439 118.439 116.868 1.571 RESID 118 (N): HA 4.716 4.716 4.718 -0.002 RESID 118 (N): C 174.385 174.385 175.257 -0.872 RESID 118 (N): CA 53.760 53.760 54.864 -1.104 RESID 118 (N): CB 39.669 39.669 40.276 -0.607 RESID 118 (N): H 7.934 7.934 8.140 -0.206 RESID 119 (A): N 123.366 123.366 121.914 1.452 RESID 119 (A): HA 4.324 4.324 4.286 0.038 RESID 119 (A): C 177.234 177.234 176.517 0.717 RESID 119 (A): CA 52.573 52.573 52.645 -0.072 RESID 119 (A): CB 19.199 19.199 19.153 0.046 RESID 119 (A): H 7.889 7.889 7.701 0.188 RESID 120 (K): N 121.786 121.786 119.023 2.763 RESID 120 (K): HA 4.600 4.600 4.611 -0.011 RESID 120 (K): C 174.483 174.483 175.037 -0.554 RESID 120 (K): CA 54.155 54.155 52.619 1.536 RESID 120 (K): CB 32.545 32.545 33.523 -0.978 RESID 120 (K): H 8.212 8.212 7.692 0.520 RESID 121 (P): HA 4.423 4.423 4.380 0.043 RESID 121 (P): C 176.976 176.976 176.833 0.143 RESID 121 (P): CA 63.133 63.133 63.609 -0.476 RESID 121 (P): CB 32.061 32.061 32.086 -0.024 RESID 122 (E): N 121.477 121.477 117.461 4.016 RESID 122 (E): HA 4.250 4.250 4.061 0.189 RESID 122 (E): C 176.423 176.423 176.077 0.346 RESID 122 (E): CA 56.702 56.702 57.498 -0.796 RESID 122 (E): CB 30.255 30.255 28.898 1.357 RESID 122 (E): H 8.624 8.624 8.449 0.175 RESID 123 (Q): N 122.463 122.463 119.778 2.685 RESID 123 (Q): HA 4.360 4.360 4.324 0.036 RESID 123 (Q): C 175.637 175.637 175.266 0.371 RESID 123 (Q): CA 55.728 55.728 55.792 -0.064 RESID 123 (Q): CB 29.638 29.638 29.462 0.176 RESID 123 (Q): H 8.476 8.476 8.337 0.139 RESID 124 (K): N 123.793 123.793 121.139 2.654 RESID 124 (K): HA 4.355 4.355 4.094 0.261 RESID 124 (K): C 176.497 176.497 175.706 0.791 RESID 124 (K): CA 56.221 56.221 56.762 -0.541 RESID 124 (K): CB 33.133 33.133 31.950 1.183 RESID 124 (K): H 8.484 8.484 8.350 0.134 RESID 125 (E): N 122.779 122.779 118.205 4.574 RESID 125 (E): HA 4.270 4.270 4.268 0.002 RESID 125 (E): C 176.963 176.963 177.877 -0.914 RESID 125 (E): CA 56.769 56.769 56.635 0.134 RESID 125 (E): CB 30.225 30.225 29.877 0.349 RESID 125 (E): H 8.588 8.588 8.524 0.064 RESID 126 (G): N 110.231 110.231 108.929 1.302 RESID 126 (G): C 173.844 173.844 173.553 0.291 RESID 126 (G): CA 45.272 45.272 45.425 -0.153 RESID 126 (G): H 8.502 8.502 8.393 0.109 RESID 127 (D): N 120.753 120.753 121.875 -1.122 RESID 127 (D): HA 4.692 4.692 4.705 -0.013 RESID 127 (D): C 176.718 176.718 175.356 1.362 RESID 127 (D): CA 54.349 54.349 53.880 0.469 RESID 127 (D): CB 41.333 41.333 42.344 -1.012 RESID 127 (D): H 8.285 8.285 8.269 0.016 RESID 128 (T): N 114.639 114.639 114.058 0.581 RESID 128 (T): HA 4.312 4.312 4.109 0.203 RESID 128 (T): C 174.704 174.704 173.954 0.750 RESID 128 (T): CA 62.087 62.087 63.220 -1.133 RESID 128 (T): CB 69.695 69.695 69.429 0.266 RESID 128 (T): H 8.192 8.192 7.754 0.438 RESID 129 (K): N 123.646 123.646 119.032 4.614 RESID 129 (K): HA 4.358 4.358 3.954 0.404 RESID 129 (K): C 176.251 176.251 176.118 0.133 RESID 129 (K): CA 56.548 56.548 57.965 -1.417 RESID 129 (K): CB 32.900 32.900 32.785 0.115 RESID 129 (K): H 8.363 8.363 8.324 0.039 RESID 130 (D): N 121.474 121.474 120.586 0.888 RESID 130 (D): HA 4.572 4.572 4.649 -0.077 RESID 130 (D): C 175.910 175.910 176.282 -0.372 RESID 130 (D): CA 54.343 54.343 55.293 -0.950 RESID 130 (D): CB 41.276 41.276 41.076 0.200 RESID 130 (D): H 8.368 8.368 7.776 0.592 RESID 131 (K): N 121.960 121.960 121.077 0.883 RESID 131 (K): HA 4.309 4.309 4.035 0.274 RESID 131 (K): C 176.423 176.423 175.402 1.021 RESID 131 (K): CA 56.267 56.267 57.609 -1.342 RESID 131 (K): CB 33.002 33.002 31.198 1.804 RESID 131 (K): H 8.180 8.180 8.755 -0.575 RESID 132 (K): N 123.479 123.479 117.772 5.707 RESID 132 (K): HA 4.347 4.347 4.371 -0.024 RESID 132 (K): C 176.399 176.399 176.916 -0.517 RESID 132 (K): CA 56.221 56.221 56.836 -0.614 RESID 132 (K): CB 32.979 32.979 33.232 -0.253 RESID 132 (K): H 8.473 8.473 8.097 0.376 RESID 133 (D): N 121.882 121.882 121.123 0.759 RESID 133 (D): HA 4.597 4.597 4.597 -0.000 RESID 133 (D): C 176.234 176.234 176.285 -0.051 RESID 133 (D): CA 54.766 54.766 55.514 -0.748 RESID 133 (D): CB 41.095 41.095 42.434 -1.339 RESID 133 (D): H 8.434 8.434 8.023 0.411 RESID 134 (E): N 120.653 120.653 121.384 -0.731 RESID 134 (E): HA 4.304 4.304 4.288 0.016 RESID 134 (E): C 176.448 176.448 175.514 0.934 RESID 134 (E): CA 56.717 56.717 56.802 -0.085 RESID 134 (E): CB 30.281 30.281 29.515 0.766 RESID 134 (E): H 8.371 8.371 8.567 -0.196 RESID 135 (E): N 121.474 121.474 125.893 -4.419 RESID 135 (E): HA 4.309 4.309 4.396 -0.087 RESID 135 (E): C 176.521 176.521 175.019 1.502 RESID 135 (E): CA 56.648 56.648 56.586 0.062 RESID 135 (E): CB 30.298 30.298 30.897 -0.599 RESID 135 (E): H 8.381 8.381 8.362 0.019 RESID 136 (E): N 122.057 122.057 125.099 -3.042 RESID 136 (E): HA 4.269 4.269 4.455 -0.186 RESID 136 (E): C 176.079 176.079 175.583 0.496 RESID 136 (E): CA 56.562 56.562 56.332 0.230 RESID 136 (E): CB 30.563 30.563 29.711 0.852 RESID 136 (E): H 8.386 8.386 8.511 -0.125 RESID 137 (D): N 121.857 121.857 125.437 -3.580 RESID 137 (D): HA 4.609 4.609 4.825 -0.216 RESID 137 (D): C 176.251 176.251 176.222 0.029 RESID 137 (D): CA 54.317 54.317 53.608 0.709 RESID 137 (D): CB 41.101 41.101 42.478 -1.377 RESID 137 (D): H 8.446 8.446 8.618 -0.172 RESID 138 (M): N 121.949 121.949 120.280 1.669 RESID 138 (M): HA 4.529 4.529 4.486 0.043 RESID 138 (M): C 176.262 176.262 175.923 0.339 RESID 138 (M): CA 55.436 55.436 56.320 -0.884 RESID 138 (M): CB 32.717 32.717 32.456 0.261 RESID 138 (M): H 8.369 8.369 8.505 -0.136 RESID 139 (S): N 117.507 117.507 115.344 2.163 RESID 139 (S): HA 4.410 4.410 4.291 0.119 RESID 139 (S): C 174.483 174.483 173.137 1.346 RESID 139 (S): CA 58.694 58.694 58.634 0.060 RESID 139 (S): CB 63.743 63.743 62.473 1.270 RESID 139 (S): H 8.448 8.448 8.202 0.246 RESID 140 (L): N 124.863 124.863 117.076 7.787 RESID 140 (L): HA 4.417 4.417 4.066 0.351 RESID 140 (L): C 176.300 176.300 176.291 0.009 RESID 140 (L): CA 55.087 55.087 55.546 -0.459 RESID 140 (L): CB 42.337 42.337 40.352 1.985 RESID 140 (L): H 8.322 8.322 8.081 0.241 N HA C CA CB H RESID 3 (A): -0.330 -0.325 0.022 0.997 0.486 -0.159 RESID 4 (I): -2.144 -0.152 -0.639 0.669 -0.749 -0.402 RESID 5 (L): 5.871 0.699 0.835 -1.592 0.916 0.101 RESID 6 (A): 7.002 0.097 -0.298 0.054 -0.648 0.052 RESID 7 (T): -0.499 0.401 0.558 -3.370 1.510 -0.254 RESID 8 (M): 1.905 -0.160 1.344 0.997 -0.916 0.364 RESID 9 (N): -4.605 -0.008 0.182 -0.028 0.377 -0.245 RESID 10 (V): -1.708 -0.196 -0.006 0.086 -0.252 0.283 RESID 11 (P): ----- 0.091 -0.510 -0.286 0.135 ----- RESID 12 (A): 3.191 0.232 0.956 0.210 1.217 0.743 RESID 13 (G): 1.026 ----- -1.154 0.193 ----- -0.293 RESID 14 (P): ----- -0.076 1.048 -0.003 -0.393 ----- RESID 15 (A): 3.012 0.096 1.179 0.188 -0.097 0.714 RESID 16 (G): -1.784 ----- 0.793 0.425 ----- 0.257 RESID 17 (G): -4.647 ----- 0.265 0.317 ----- -0.063 RESID 18 (Q): -0.015 0.344 1.363 0.032 1.521 -0.198 RESID 19 (Q): -0.581 -0.183 0.820 0.784 -0.834 0.274 RESID 20 (V): 2.245 0.183 0.160 -0.372 1.255 0.016 RESID 21 (D): -0.772 0.053 0.090 -0.713 -0.428 0.120 RESID 22 (L): 1.815 -0.006 0.358 0.013 1.452 0.635 RESID 23 (A): -0.200 -0.460 -1.119 0.049 -0.394 0.655 RESID 24 (S): -2.649 -0.130 -1.594 -0.070 0.108 -0.484 RESID 25 (V): -2.363 0.147 -0.361 0.013 0.788 -0.082 RESID 26 (L): -0.393 -0.087 -1.604 -1.341 -2.349 0.124 RESID 27 (T): -5.060 -0.204 -0.345 0.668 -0.557 -1.711 RESID 28 (P): ----- -0.279 -0.646 0.604 0.344 ----- RESID 29 (E): -1.626 -0.381 0.745 1.361 0.337 -0.385 RESID 30 (I): 0.792 -0.112 0.347 -0.276 0.132 -0.233 RESID 31 (M): -4.703 0.278 1.038 -0.248 -0.168 0.608 RESID 32 (A): -0.138 -0.033 -1.346 1.014 -0.189 0.585 RESID 33 (P): ----- 0.040 0.807 0.298 -0.141 ----- RESID 34 (I): -1.342 0.195 -0.942 -0.166 0.974 -0.563 RESID 35 (L): -4.768 -0.305 -0.790 -0.241 0.851 -0.084 RESID 36 (A): -2.503 -0.199 -0.418 -0.002 -0.177 0.091 RESID 37 (N): 0.756 -0.209 -0.197 1.504 0.747 -0.475 RESID 38 (A): 0.737 -0.025 0.556 0.388 0.436 0.240 RESID 39 (D): -0.145 -0.203 0.562 0.545 -0.271 -0.764 RESID 40 (V): 4.119 -0.457 0.868 1.406 -0.015 0.142 RESID 41 (Q): -2.427 -0.332 -0.118 2.007 -1.477 0.877 RESID 42 (E): -0.903 -0.080 0.378 1.139 0.304 -0.108 RESID 43 (R): -2.090 0.033 -0.492 -0.977 -0.158 -0.187 RESID 44 (L): -1.477 0.013 -1.464 0.359 -0.129 0.359 RESID 45 (L): -2.486 0.026 -0.990 -0.672 1.018 -0.342 RESID 46 (P): ----- 0.066 -0.138 0.313 -0.369 ----- RESID 47 (Y): 1.265 -0.243 -0.344 0.158 -0.442 0.430 RESID 48 (L): -0.275 0.261 -0.252 0.377 1.527 0.346 RESID 49 (P): ----- -0.170 0.169 0.144 -0.439 ----- RESID 50 (S): 0.130 -0.060 0.422 0.387 0.483 0.012 RESID 51 (G): 1.291 ----- -0.160 -0.102 ----- -0.034 RESID 52 (E): -0.983 -0.007 -0.376 0.670 -0.578 0.070 RESID 53 (S): -1.028 0.009 -0.123 0.356 0.677 0.109 RESID 54 (L): 0.018 -0.026 0.165 0.246 0.552 0.390 RESID 55 (P): ----- 0.020 -1.407 0.154 -0.110 ----- RESID 56 (Q): -4.197 0.245 -0.049 -1.759 1.951 -0.089 RESID 57 (T): 0.757 0.173 -0.625 0.488 0.509 -0.172 RESID 58 (A): 1.054 -0.060 0.181 0.241 -0.516 0.214 RESID 59 (D): -1.436 0.022 -0.621 -0.808 0.634 0.003 RESID 60 (E): -1.044 0.112 0.631 -0.104 1.490 0.104 RESID 61 (I): 0.442 -0.001 -2.451 -1.036 -0.290 -0.226 RESID 62 (Q): -0.721 -0.138 -0.689 0.416 1.344 0.232 RESID 63 (N): -4.036 0.194 -0.825 -0.325 1.342 0.402 RESID 64 (T): -3.227 0.368 -0.177 -2.354 0.533 -0.234 RESID 65 (L): -1.763 -0.234 1.731 2.077 1.044 -0.355 RESID 68 (P): ----- -0.051 1.030 -0.060 -0.563 ----- RESID 69 (Q): 1.875 0.067 1.264 0.285 0.764 -1.197 RESID 70 (F): 2.054 0.006 -0.148 1.036 0.041 0.887 RESID 71 (Q): -0.474 -0.004 1.108 0.189 -0.599 0.043 RESID 72 (Q): 0.007 0.128 0.772 0.254 0.147 0.324 RESID 73 (A): 2.276 -0.001 -0.250 0.697 -1.636 -0.184 RESID 74 (L): -1.261 -0.247 0.992 0.974 0.037 0.029 RESID 75 (G): 1.376 ----- 1.262 -0.287 ----- -0.077 RESID 76 (M): 2.289 -0.178 -0.720 0.614 1.478 0.102 RESID 77 (F): -3.180 -0.270 -1.237 -0.283 -0.159 0.312 RESID 78 (S): -0.869 -0.273 -0.956 -0.034 -0.140 0.186 RESID 79 (A): -0.261 0.106 1.266 0.023 -0.525 -0.828 RESID 80 (A): -0.075 0.080 1.330 -0.074 -0.078 0.084 RESID 81 (L): 1.997 -0.087 1.762 -0.119 -0.299 0.933 RESID 82 (A): 1.335 0.324 -1.553 -0.670 -0.078 -0.302 RESID 83 (S): -2.804 0.214 0.138 -0.739 1.260 -0.306 RESID 84 (G): 0.943 ----- 0.200 0.267 ----- -0.103 RESID 85 (Q): -5.210 0.202 -0.546 -1.342 0.722 0.053 RESID 86 (L): -3.551 0.080 0.733 0.808 0.448 0.677 RESID 87 (G): -1.426 ----- -0.139 1.577 ----- 0.042 RESID 88 (P): ----- 0.159 -0.526 -0.227 0.973 ----- RESID 89 (L): -3.051 0.229 -0.285 -1.562 1.458 0.078 RESID 90 (M): -4.942 0.297 -0.433 -0.287 0.638 -0.371 RESID 91 (C): -1.399 0.103 -0.856 -0.930 0.080 0.331 RESID 92 (Q): -1.952 0.247 -0.116 -0.668 1.194 -0.137 RESID 93 (F): -1.755 0.034 -0.659 0.969 0.861 0.107 RESID 94 (G): 1.725 ----- 0.199 1.231 ----- 0.817 RESID 95 (L): -3.589 -0.142 -1.639 0.051 -1.389 0.281 RESID 96 (P): ----- 0.205 0.068 -0.215 0.198 ----- RESID 97 (A): 1.978 0.028 1.091 0.796 -0.590 0.298 RESID 98 (E): -1.629 -0.059 1.579 0.377 0.995 0.783 RESID 99 (A): -2.141 -0.203 -0.908 0.090 0.404 0.089 RESID 100 (V): 0.378 -0.433 0.845 1.646 0.469 -1.077 RESID 101 (E): -0.865 0.222 0.348 -0.716 -0.416 0.031 RESID 102 (A): -1.306 0.141 0.460 0.159 -0.065 -0.472 RESID 103 (A): -0.703 0.196 1.493 -0.247 -0.222 -0.069 RESID 104 (N): 4.193 0.049 -0.301 0.656 -0.625 0.571 RESID 105 (K): -0.578 0.170 -1.097 -0.145 0.696 -0.502 RESID 106 (G): 0.997 ----- -0.621 0.998 ----- -0.132 RESID 107 (D): -2.650 -0.210 -1.153 0.265 0.988 -0.491 RESID 108 (V): 2.008 -0.430 -0.059 1.579 0.526 0.091 RESID 109 (E): -1.050 -0.139 0.583 0.851 0.375 0.238 RESID 110 (A): -0.398 -0.047 0.785 -0.518 -0.043 -0.860 RESID 111 (F): 2.074 -0.338 -1.040 1.630 0.311 0.661 RESID 112 (A): -1.727 -0.058 0.325 -0.161 0.105 -0.092 RESID 113 (K): -2.054 -0.027 0.279 -0.001 -0.250 -0.137 RESID 114 (A): -1.560 0.106 0.029 -1.024 0.116 0.175 RESID 115 (M): -2.283 0.386 -0.964 -2.418 -1.880 -0.789 RESID 116 (Q): 2.543 -0.033 -0.996 -0.303 1.148 -0.347 RESID 117 (N): 1.419 0.044 -0.636 -1.935 -0.733 0.403 RESID 118 (N): 1.571 -0.002 -0.872 -1.104 -0.607 -0.206 RESID 119 (A): 1.452 0.038 0.717 -0.072 0.046 0.188 RESID 120 (K): 2.763 -0.011 -0.554 1.536 -0.978 0.520 RESID 121 (P): ----- 0.043 0.143 -0.476 -0.024 ----- RESID 122 (E): 4.016 0.189 0.346 -0.796 1.357 0.175 RESID 123 (Q): 2.685 0.036 0.371 -0.064 0.176 0.139 RESID 124 (K): 2.654 0.261 0.791 -0.541 1.183 0.134 RESID 125 (E): 4.574 0.002 -0.914 0.134 0.349 0.064 RESID 126 (G): 1.302 ----- 0.291 -0.153 ----- 0.109 RESID 127 (D): -1.122 -0.013 1.362 0.469 -1.012 0.016 RESID 128 (T): 0.581 0.203 0.750 -1.133 0.266 0.438 RESID 129 (K): 4.614 0.404 0.133 -1.417 0.115 0.039 RESID 130 (D): 0.888 -0.077 -0.372 -0.950 0.200 0.592 RESID 131 (K): 0.883 0.274 1.021 -1.342 1.804 -0.575 RESID 132 (K): 5.707 -0.024 -0.517 -0.614 -0.253 0.376 RESID 133 (D): 0.759 -0.000 -0.051 -0.748 -1.339 0.411 RESID 134 (E): -0.731 0.016 0.934 -0.085 0.766 -0.196 RESID 135 (E): -4.419 -0.087 1.502 0.062 -0.599 0.019 RESID 136 (E): -3.042 -0.186 0.496 0.230 0.852 -0.125 RESID 137 (D): -3.580 -0.216 0.029 0.709 -1.377 -0.172 RESID 138 (M): 1.669 0.043 0.339 -0.884 0.261 -0.136 RESID 139 (S): 2.163 0.119 1.346 0.060 1.270 0.246 RESID 140 (L): 7.787 0.351 0.009 -0.459 1.985 0.241 DATA CS_STAT_INFO N RMS: 2.553 ppm Count: 125 Average Difference: 0.190 +/- 2.556 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 147 Average Difference: -0.036 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 137 Average Difference: -0.036 +/- 0.839 ppm DATA CS_STAT_INFO CA RMS: 0.870 ppm Count: 137 Average Difference: -0.011 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 127 Average Difference: -0.186 +/- 0.825 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 125 Average Difference: -0.031 +/- 0.428 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.842 -0.081 RESID 2 (N): C 174.709 174.709 174.485 0.224 RESID 2 (N): CA 53.175 53.175 52.817 0.358 RESID 2 (N): CB 38.867 38.867 38.589 0.278 RESID 3 (A): N 124.754 124.754 127.580 -2.826 RESID 3 (A): HA 4.324 4.324 4.486 -0.162 RESID 3 (A): C 177.470 177.470 176.604 0.866 RESID 3 (A): CA 52.663 52.663 51.905 0.758 RESID 3 (A): CB 19.151 19.151 18.206 0.945 RESID 3 (A): H 8.386 8.386 8.723 -0.337 RESID 4 (I): N 120.292 120.292 125.176 -4.884 RESID 4 (I): HA 4.113 4.113 4.171 -0.058 RESID 4 (I): C 176.178 176.178 176.919 -0.741 RESID 4 (I): CA 61.180 61.180 62.385 -1.205 RESID 4 (I): CB 38.334 38.334 38.897 -0.563 RESID 4 (I): H 8.148 8.148 8.118 0.030 RESID 5 (L): N 126.295 126.295 119.640 6.655 RESID 5 (L): HA 4.383 4.383 4.579 -0.196 RESID 5 (L): C 176.963 176.963 176.637 0.326 RESID 5 (L): CA 55.147 55.147 54.712 0.435 RESID 5 (L): CB 42.287 42.287 42.545 -0.258 RESID 5 (L): H 8.244 8.244 8.074 0.170 RESID 6 (A): N 124.823 124.823 123.958 0.865 RESID 6 (A): HA 4.375 4.375 4.316 0.059 RESID 6 (A): C 177.810 177.810 176.822 0.988 RESID 6 (A): CA 52.604 52.604 52.984 -0.380 RESID 6 (A): CB 19.279 19.279 19.336 -0.057 RESID 6 (A): H 8.292 8.292 8.137 0.155 RESID 7 (T): N 112.380 112.380 116.604 -4.224 RESID 7 (T): HA 4.326 4.326 4.580 -0.254 RESID 7 (T): C 174.508 174.508 175.349 -0.841 RESID 7 (T): CA 61.742 61.742 60.432 1.310 RESID 7 (T): CB 69.804 69.804 70.765 -0.961 RESID 7 (T): H 8.009 8.009 8.334 -0.325 RESID 8 (M): N 122.058 122.058 118.115 3.943 RESID 8 (M): HA 4.529 4.529 4.607 -0.078 RESID 8 (M): C 175.564 175.564 175.378 0.186 RESID 8 (M): CA 55.501 55.501 56.305 -0.804 RESID 8 (M): CB 33.045 33.045 32.968 0.077 RESID 8 (M): H 8.274 8.274 8.330 -0.056 RESID 9 (N): N 120.173 120.173 118.642 1.531 RESID 9 (N): HA 4.723 4.723 4.829 -0.106 RESID 9 (N): C 174.505 174.505 173.494 1.011 RESID 9 (N): CA 53.376 53.376 52.417 0.959 RESID 9 (N): CB 38.973 38.973 40.742 -1.770 RESID 9 (N): H 8.463 8.463 7.564 0.899 RESID 10 (V): N 121.649 121.649 119.595 2.054 RESID 10 (V): HA 4.427 4.427 4.452 -0.025 RESID 10 (V): C 174.237 174.237 174.885 -0.648 RESID 10 (V): CA 59.809 59.809 60.055 -0.246 RESID 10 (V): CB 32.642 32.642 34.265 -1.623 RESID 10 (V): H 8.124 8.124 8.440 -0.316 RESID 11 (P): HA 4.411 4.411 4.383 0.028 RESID 11 (P): C 176.429 176.429 176.662 -0.233 RESID 11 (P): CA 63.129 63.129 63.569 -0.440 RESID 11 (P): CB 32.099 32.099 31.892 0.207 RESID 12 (A): N 124.526 124.526 122.079 2.447 RESID 12 (A): HA 4.364 4.364 4.104 0.260 RESID 12 (A): C 177.884 177.884 176.938 0.946 RESID 12 (A): CA 52.258 52.258 52.322 -0.064 RESID 12 (A): CB 19.434 19.434 18.342 1.092 RESID 12 (A): H 8.416 8.416 7.789 0.627 RESID 13 (G): N 108.168 108.168 106.109 2.059 RESID 13 (G): C 171.855 171.855 171.864 -0.009 RESID 13 (G): CA 44.542 44.542 44.744 -0.202 RESID 13 (G): H 8.207 8.207 8.158 0.049 RESID 14 (P): HA 4.424 4.424 4.425 -0.001 RESID 14 (P): C 177.176 177.176 176.590 0.586 RESID 14 (P): CA 63.197 63.197 62.812 0.385 RESID 14 (P): CB 32.086 32.086 32.377 -0.291 RESID 15 (A): N 124.413 124.413 125.994 -1.581 RESID 15 (A): HA 4.350 4.350 4.268 0.082 RESID 15 (A): C 178.388 178.388 178.752 -0.364 RESID 15 (A): CA 52.684 52.684 52.049 0.635 RESID 15 (A): CB 19.033 19.033 19.199 -0.166 RESID 15 (A): H 8.519 8.519 8.370 0.149 RESID 16 (G): N 108.200 108.200 113.364 -5.164 RESID 16 (G): C 174.753 174.753 173.690 1.063 RESID 16 (G): CA 45.374 45.374 44.541 0.834 RESID 16 (G): H 8.379 8.379 8.678 -0.299 RESID 17 (G): N 108.480 108.480 109.324 -0.844 RESID 17 (G): C 174.065 174.065 173.236 0.829 RESID 17 (G): CA 45.173 45.173 44.903 0.270 RESID 17 (G): H 8.248 8.248 7.762 0.486 RESID 18 (Q): N 119.688 119.688 124.567 -4.879 RESID 18 (Q): HA 4.340 4.340 4.653 -0.313 RESID 18 (Q): C 175.834 175.834 176.147 -0.313 RESID 18 (Q): CA 55.815 55.815 54.317 1.498 RESID 18 (Q): CB 29.330 29.330 30.688 -1.358 RESID 18 (Q): H 8.312 8.312 8.155 0.157 RESID 19 (Q): N 122.017 122.017 120.894 1.123 RESID 19 (Q): HA 4.375 4.375 4.180 0.195 RESID 19 (Q): C 175.785 175.785 177.220 -1.435 RESID 19 (Q): CA 55.805 55.805 58.284 -2.479 RESID 19 (Q): CB 29.620 29.620 28.664 0.956 RESID 19 (Q): H 8.523 8.523 8.758 -0.235 RESID 20 (V): N 122.351 122.351 120.480 1.871 RESID 20 (V): HA 4.018 4.018 4.046 -0.028 RESID 20 (V): C 175.086 175.086 175.158 -0.072 RESID 20 (V): CA 62.307 62.307 61.280 1.027 RESID 20 (V): CB 33.216 33.216 29.662 3.554 RESID 20 (V): H 8.348 8.348 7.890 0.458 RESID 21 (D): N 125.283 125.283 125.244 0.039 RESID 21 (D): HA 4.726 4.726 4.654 0.072 RESID 21 (D): C 177.381 177.381 177.904 -0.523 RESID 21 (D): CA 53.302 53.302 54.297 -0.996 RESID 21 (D): CB 40.855 40.855 42.307 -1.452 RESID 21 (D): H 8.544 8.544 7.830 0.714 RESID 22 (L): N 126.531 126.531 125.132 1.399 RESID 22 (L): HA 4.066 4.066 4.059 0.007 RESID 22 (L): C 178.265 178.265 178.278 -0.013 RESID 22 (L): CA 57.590 57.590 58.229 -0.639 RESID 22 (L): CB 42.148 42.148 40.868 1.280 RESID 22 (L): H 8.787 8.787 8.100 0.687 RESID 23 (A): N 120.452 120.452 119.375 1.077 RESID 23 (A): HA 4.194 4.194 4.738 -0.544 RESID 23 (A): C 178.142 178.142 179.215 -1.073 RESID 23 (A): CA 54.124 54.124 53.826 0.298 RESID 23 (A): CB 18.156 18.156 18.368 -0.212 RESID 23 (A): H 8.513 8.513 8.570 -0.057 RESID 24 (S): N 111.063 111.063 113.856 -2.793 RESID 24 (S): HA 4.339 4.339 4.347 -0.008 RESID 24 (S): C 174.286 174.286 175.560 -1.274 RESID 24 (S): CA 60.101 60.101 61.235 -1.134 RESID 24 (S): CB 63.638 63.638 63.465 0.173 RESID 24 (S): H 7.760 7.760 8.143 -0.383 RESID 25 (V): N 117.027 117.027 119.684 -2.657 RESID 25 (V): HA 4.326 4.326 4.107 0.219 RESID 25 (V): C 175.146 175.146 175.191 -0.045 RESID 25 (V): CA 62.787 62.787 62.894 -0.107 RESID 25 (V): CB 34.183 34.183 33.167 1.016 RESID 25 (V): H 7.313 7.313 7.539 -0.226 RESID 26 (L): N 121.654 121.654 122.338 -0.684 RESID 26 (L): HA 4.463 4.463 4.566 -0.103 RESID 26 (L): C 173.820 173.820 175.679 -1.859 RESID 26 (L): CA 52.806 52.806 53.723 -0.917 RESID 26 (L): CB 39.543 39.543 40.888 -1.345 RESID 26 (L): H 8.334 8.334 8.147 0.187 RESID 27 (T): N 108.991 108.991 114.548 -5.557 RESID 27 (T): HA 4.633 4.633 4.856 -0.223 RESID 27 (T): C 173.967 173.967 174.049 -0.082 RESID 27 (T): CA 59.363 59.363 58.950 0.413 RESID 27 (T): CB 68.558 68.558 68.875 -0.317 RESID 27 (T): H 6.617 6.617 7.892 -1.275 RESID 28 (P): HA 3.716 3.716 3.769 -0.053 RESID 28 (P): C 177.534 177.534 177.626 -0.092 RESID 28 (P): CA 66.107 66.107 65.169 0.938 RESID 28 (P): CB 31.698 31.698 31.021 0.677 RESID 29 (E): N 114.505 114.505 114.299 0.206 RESID 29 (E): HA 3.848 3.848 4.189 -0.341 RESID 29 (E): C 178.609 178.609 177.001 1.608 RESID 29 (E): CA 59.848 59.848 58.392 1.456 RESID 29 (E): CB 29.137 29.137 28.594 0.543 RESID 29 (E): H 8.330 8.330 8.207 0.123 RESID 30 (I): N 118.615 118.615 118.512 0.103 RESID 30 (I): HA 3.818 3.818 3.935 -0.117 RESID 30 (I): C 177.209 177.209 177.525 -0.316 RESID 30 (I): CA 63.237 63.237 63.294 -0.057 RESID 30 (I): CB 38.696 38.696 38.626 0.070 RESID 30 (I): H 7.257 7.257 7.455 -0.198 RESID 31 (M): N 111.899 111.899 117.284 -5.385 RESID 31 (M): HA 4.534 4.534 4.208 0.326 RESID 31 (M): C 178.584 178.584 177.599 0.985 RESID 31 (M): CA 53.801 53.801 54.598 -0.797 RESID 31 (M): CB 30.620 30.620 30.673 -0.053 RESID 31 (M): H 8.206 8.206 7.951 0.255 RESID 32 (A): N 124.526 124.526 124.693 -0.167 RESID 32 (A): HA 4.092 4.092 4.163 -0.071 RESID 32 (A): C 175.174 175.174 176.433 -1.259 RESID 32 (A): CA 57.902 57.902 56.833 1.069 RESID 32 (A): CB 15.909 15.909 16.132 -0.223 RESID 32 (A): H 8.416 8.416 7.940 0.476 RESID 33 (P): HA 4.293 4.293 4.260 0.033 RESID 33 (P): C 178.002 178.002 177.008 0.994 RESID 33 (P): CA 65.300 65.300 65.017 0.283 RESID 33 (P): CB 31.202 31.202 31.214 -0.012 RESID 34 (I): N 116.007 116.007 117.609 -1.602 RESID 34 (I): HA 3.098 3.098 3.249 -0.151 RESID 34 (I): C 176.914 176.914 178.162 -1.248 RESID 34 (I): CA 64.231 64.231 64.161 0.070 RESID 34 (I): CB 38.638 38.638 38.008 0.630 RESID 34 (I): H 6.426 6.426 7.376 -0.950 RESID 35 (L): N 113.851 113.851 118.674 -4.823 RESID 35 (L): HA 3.908 3.908 4.251 -0.343 RESID 35 (L): C 176.865 176.865 177.636 -0.771 RESID 35 (L): CA 56.152 56.152 56.299 -0.147 RESID 35 (L): CB 42.046 42.046 41.311 0.735 RESID 35 (L): H 8.135 8.135 8.279 -0.144 RESID 36 (A): N 115.531 115.531 118.218 -2.687 RESID 36 (A): HA 4.010 4.010 4.369 -0.359 RESID 36 (A): C 176.497 176.497 176.922 -0.425 RESID 36 (A): CA 52.308 52.308 52.184 0.124 RESID 36 (A): CB 19.114 19.114 19.301 -0.187 RESID 36 (A): H 7.340 7.340 7.268 0.072 RESID 37 (N): N 119.135 119.135 118.383 0.752 RESID 37 (N): HA 4.594 4.594 4.774 -0.180 RESID 37 (N): C 175.613 175.613 175.787 -0.174 RESID 37 (N): CA 54.564 54.564 53.175 1.389 RESID 37 (N): CB 40.740 40.740 40.132 0.609 RESID 37 (N): H 7.208 7.208 7.699 -0.491 RESID 38 (A): N 130.194 130.194 128.716 1.478 RESID 38 (A): HA 3.989 3.989 4.075 -0.086 RESID 38 (A): C 179.714 179.714 179.001 0.713 RESID 38 (A): CA 55.721 55.721 54.984 0.737 RESID 38 (A): CB 18.879 18.879 18.769 0.110 RESID 38 (A): H 9.169 9.169 8.984 0.185 RESID 39 (D): N 118.429 118.429 118.949 -0.520 RESID 39 (D): HA 4.529 4.529 4.518 0.011 RESID 39 (D): C 179.223 179.223 178.267 0.956 RESID 39 (D): CA 57.618 57.618 57.252 0.366 RESID 39 (D): CB 40.536 40.536 41.052 -0.516 RESID 39 (D): H 7.875 7.875 7.793 0.082 RESID 40 (V): N 122.487 122.487 117.303 5.184 RESID 40 (V): HA 3.400 3.400 3.674 -0.274 RESID 40 (V): C 178.560 178.560 177.725 0.835 RESID 40 (V): CA 67.110 67.110 66.426 0.684 RESID 40 (V): CB 31.550 31.550 31.168 0.382 RESID 40 (V): H 8.553 8.553 8.656 -0.103 RESID 41 (Q): N 117.346 117.346 119.759 -2.413 RESID 41 (Q): HA 3.679 3.679 3.992 -0.313 RESID 41 (Q): C 178.609 178.609 178.274 0.335 RESID 41 (Q): CA 61.220 61.220 59.353 1.867 RESID 41 (Q): CB 26.851 26.851 28.300 -1.449 RESID 41 (Q): H 8.682 8.682 7.886 0.796 RESID 42 (E): N 117.437 117.437 120.132 -2.695 RESID 42 (E): HA 4.058 4.058 4.084 -0.026 RESID 42 (E): C 178.683 178.683 178.724 -0.041 RESID 42 (E): CA 59.653 59.653 58.922 0.731 RESID 42 (E): CB 29.668 29.668 29.554 0.114 RESID 42 (E): H 7.746 7.746 7.790 -0.044 RESID 43 (R): N 115.123 115.123 116.440 -1.317 RESID 43 (R): HA 4.226 4.226 4.209 0.017 RESID 43 (R): C 176.890 176.890 177.886 -0.996 RESID 43 (R): CA 56.570 56.570 57.686 -1.116 RESID 43 (R): CB 30.047 30.047 30.226 -0.179 RESID 43 (R): H 7.431 7.431 7.656 -0.225 RESID 44 (L): N 117.235 117.235 118.993 -1.758 RESID 44 (L): HA 4.442 4.442 4.406 0.036 RESID 44 (L): C 177.528 177.528 179.008 -1.480 RESID 44 (L): CA 56.133 56.133 56.029 0.103 RESID 44 (L): CB 41.713 41.713 42.010 -0.297 RESID 44 (L): H 7.838 7.838 7.641 0.197 RESID 45 (L): N 118.929 118.929 121.388 -2.459 RESID 45 (L): HA 4.111 4.111 4.061 0.050 RESID 45 (L): C 175.956 175.956 176.993 -1.037 RESID 45 (L): CA 59.561 59.561 60.280 -0.719 RESID 45 (L): CB 40.081 40.081 38.872 1.209 RESID 45 (L): H 7.371 7.371 8.241 -0.870 RESID 46 (P): HA 4.218 4.218 4.148 0.070 RESID 46 (P): C 176.530 176.530 176.910 -0.380 RESID 46 (P): CA 65.055 65.055 64.682 0.373 RESID 46 (P): CB 30.885 30.885 31.073 -0.188 RESID 47 (Y): N 114.451 114.451 113.483 0.968 RESID 47 (Y): HA 4.403 4.403 4.622 -0.219 RESID 47 (Y): C 174.974 174.974 175.649 -0.675 RESID 47 (Y): CA 57.284 57.284 57.460 -0.176 RESID 47 (Y): CB 38.288 38.288 38.803 -0.516 RESID 47 (Y): H 7.901 7.901 7.633 0.268 RESID 48 (L): N 124.290 124.290 124.883 -0.593 RESID 48 (L): HA 4.643 4.643 4.345 0.298 RESID 48 (L): C 175.097 175.097 175.168 -0.071 RESID 48 (L): CA 53.350 53.350 53.114 0.236 RESID 48 (L): CB 43.576 43.576 42.464 1.112 RESID 48 (L): H 7.524 7.524 7.238 0.286 RESID 49 (P): HA 4.412 4.412 4.572 -0.160 RESID 49 (P): C 176.351 176.351 176.195 0.156 RESID 49 (P): CA 62.669 62.669 62.327 0.342 RESID 49 (P): CB 32.153 32.153 32.347 -0.194 RESID 50 (S): N 115.906 115.906 119.835 -3.929 RESID 50 (S): HA 4.200 4.200 4.162 0.038 RESID 50 (S): C 176.030 176.030 175.566 0.464 RESID 50 (S): CA 59.744 59.744 60.538 -0.793 RESID 50 (S): CB 63.201 63.201 63.224 -0.023 RESID 50 (S): H 8.388 8.388 8.562 -0.174 RESID 51 (G): N 113.882 113.882 114.172 -0.290 RESID 51 (G): C 174.139 174.139 173.975 0.164 RESID 51 (G): CA 45.354 45.354 44.883 0.471 RESID 51 (G): H 8.752 8.752 8.864 -0.112 RESID 52 (E): N 119.796 119.796 119.929 -0.133 RESID 52 (E): HA 4.580 4.580 4.740 -0.160 RESID 52 (E): C 175.171 175.171 174.454 0.717 RESID 52 (E): CA 55.387 55.387 55.062 0.325 RESID 52 (E): CB 31.070 31.070 32.685 -1.615 RESID 52 (E): H 7.778 7.778 8.127 -0.349 RESID 53 (S): N 114.056 114.056 114.918 -0.862 RESID 53 (S): HA 4.690 4.690 4.772 -0.082 RESID 53 (S): C 173.451 173.451 173.605 -0.154 RESID 53 (S): CA 57.553 57.553 57.318 0.235 RESID 53 (S): CB 65.558 65.558 65.749 -0.191 RESID 53 (S): H 8.476 8.476 8.387 0.089 RESID 54 (L): N 123.576 123.576 123.748 -0.172 RESID 54 (L): HA 4.688 4.688 4.736 -0.048 RESID 54 (L): C 174.999 174.999 174.836 0.163 RESID 54 (L): CA 52.525 52.525 52.681 -0.156 RESID 54 (L): CB 42.576 42.576 42.757 -0.181 RESID 54 (L): H 8.640 8.640 8.389 0.251 RESID 55 (P): HA 4.516 4.516 4.654 -0.138 RESID 55 (P): C 175.771 175.771 176.586 -0.815 RESID 55 (P): CA 62.600 62.600 62.211 0.389 RESID 55 (P): CB 32.288 32.288 32.616 -0.328 RESID 56 (Q): N 117.006 117.006 120.290 -3.284 RESID 56 (Q): HA 4.459 4.459 4.251 0.208 RESID 56 (Q): C 176.325 176.325 176.680 -0.355 RESID 56 (Q): CA 56.637 56.637 57.487 -0.850 RESID 56 (Q): CB 31.129 31.129 29.471 1.658 RESID 56 (Q): H 8.720 8.720 8.781 -0.061 RESID 57 (T): N 107.255 107.255 109.870 -2.615 RESID 57 (T): HA 4.735 4.735 4.500 0.235 RESID 57 (T): C 174.409 174.409 175.445 -1.036 RESID 57 (T): CA 59.681 59.681 59.885 -0.204 RESID 57 (T): CB 72.075 72.075 70.723 1.352 RESID 57 (T): H 7.515 7.515 7.933 -0.418 RESID 58 (A): N 125.331 125.331 127.112 -1.781 RESID 58 (A): HA 3.951 3.951 3.922 0.029 RESID 58 (A): C 179.346 179.346 179.148 0.198 RESID 58 (A): CA 54.853 54.853 55.090 -0.237 RESID 58 (A): CB 17.836 17.836 18.176 -0.340 RESID 58 (A): H 8.976 8.976 8.867 0.109 RESID 59 (D): N 116.879 116.879 118.539 -1.660 RESID 59 (D): HA 4.315 4.315 4.272 0.043 RESID 59 (D): C 177.921 177.921 178.411 -0.490 RESID 59 (D): CA 57.133 57.133 58.110 -0.977 RESID 59 (D): CB 41.049 41.049 40.344 0.705 RESID 59 (D): H 8.484 8.484 8.615 -0.131 RESID 60 (E): N 118.157 118.157 119.391 -1.234 RESID 60 (E): HA 4.146 4.146 4.027 0.119 RESID 60 (E): C 179.567 179.567 178.784 0.783 RESID 60 (E): CA 58.737 58.737 59.012 -0.275 RESID 60 (E): CB 30.733 30.733 29.267 1.466 RESID 60 (E): H 7.737 7.737 7.535 0.202 RESID 61 (I): N 120.988 120.988 122.003 -1.015 RESID 61 (I): HA 3.654 3.654 3.574 0.080 RESID 61 (I): C 175.907 175.907 177.888 -1.981 RESID 61 (I): CA 64.350 64.350 65.597 -1.247 RESID 61 (I): CB 37.263 37.263 37.750 -0.487 RESID 61 (I): H 7.948 7.948 7.929 0.019 RESID 62 (Q): N 116.321 116.321 118.196 -1.875 RESID 62 (Q): HA 3.886 3.886 3.950 -0.064 RESID 62 (Q): C 177.135 177.135 178.683 -1.548 RESID 62 (Q): CA 58.441 58.441 58.331 0.110 RESID 62 (Q): CB 29.241 29.241 27.846 1.395 RESID 62 (Q): H 8.062 8.062 8.016 0.046 RESID 63 (N): N 113.530 113.530 117.340 -3.810 RESID 63 (N): HA 4.837 4.837 4.558 0.279 RESID 63 (N): C 176.423 176.423 177.201 -0.778 RESID 63 (N): CA 54.726 54.726 55.373 -0.647 RESID 63 (N): CB 40.231 40.231 38.414 1.817 RESID 63 (N): H 8.157 8.157 7.763 0.394 RESID 64 (T): N 112.828 112.828 115.924 -3.096 RESID 64 (T): HA 4.468 4.468 4.204 0.264 RESID 64 (T): C 174.900 174.900 175.135 -0.235 RESID 64 (T): CA 63.656 63.656 65.898 -2.242 RESID 64 (T): CB 70.069 70.069 69.635 0.434 RESID 64 (T): H 8.052 8.052 8.329 -0.277 RESID 65 (L): N 121.163 121.163 121.816 -0.653 RESID 65 (L): HA 4.452 4.452 4.670 -0.218 RESID 65 (L): C 177.970 177.970 175.516 2.454 RESID 65 (L): CA 55.758 55.758 54.295 1.463 RESID 65 (L): CB 41.971 41.971 40.850 1.121 RESID 65 (L): H 7.658 7.658 8.182 -0.524 RESID 68 (P): HA 4.271 4.271 4.386 -0.115 RESID 68 (P): C 179.697 179.697 178.708 0.989 RESID 68 (P): CA 65.786 65.786 65.110 0.676 RESID 68 (P): CB 31.335 31.335 31.799 -0.464 RESID 69 (Q): N 117.154 117.154 116.038 1.116 RESID 69 (Q): HA 4.195 4.195 4.069 0.126 RESID 69 (Q): C 179.121 179.121 178.002 1.119 RESID 69 (Q): CA 58.598 58.598 58.873 -0.275 RESID 69 (Q): CB 29.159 29.159 27.329 1.830 RESID 69 (Q): H 7.567 7.567 8.784 -1.217 RESID 70 (F): N 123.399 123.399 121.479 1.920 RESID 70 (F): HA 4.164 4.164 4.145 0.019 RESID 70 (F): C 176.816 176.816 177.286 -0.470 RESID 70 (F): CA 61.873 61.873 61.286 0.587 RESID 70 (F): CB 38.765 38.765 38.655 0.110 RESID 70 (F): H 8.952 8.952 8.346 0.606 RESID 71 (Q): N 117.543 117.543 116.522 1.021 RESID 71 (Q): HA 3.708 3.708 3.693 0.015 RESID 71 (Q): C 179.444 179.444 178.313 1.131 RESID 71 (Q): CA 59.289 59.289 58.783 0.506 RESID 71 (Q): CB 27.736 27.736 28.462 -0.726 RESID 71 (Q): H 8.548 8.548 8.545 0.003 RESID 72 (Q): N 119.855 119.855 119.607 0.248 RESID 72 (Q): HA 4.146 4.146 4.085 0.061 RESID 72 (Q): C 178.830 178.830 178.052 0.778 RESID 72 (Q): CA 59.117 59.117 58.480 0.637 RESID 72 (Q): CB 28.608 28.608 28.607 0.001 RESID 72 (Q): H 7.924 7.924 7.421 0.503 RESID 73 (A): N 124.052 124.052 123.245 0.807 RESID 73 (A): HA 4.152 4.152 4.122 0.030 RESID 73 (A): C 179.616 179.616 179.651 -0.035 RESID 73 (A): CA 55.371 55.371 54.984 0.387 RESID 73 (A): CB 16.831 16.831 18.488 -1.657 RESID 73 (A): H 7.947 7.947 8.411 -0.464 RESID 74 (L): N 117.950 117.950 118.493 -0.543 RESID 74 (L): HA 3.833 3.833 4.041 -0.208 RESID 74 (L): C 179.739 179.739 178.514 1.225 RESID 74 (L): CA 57.329 57.329 56.159 1.170 RESID 74 (L): CB 41.286 41.286 41.123 0.163 RESID 74 (L): H 8.414 8.414 8.350 0.064 RESID 75 (G): N 108.874 108.874 107.760 1.114 RESID 75 (G): C 176.939 176.939 175.851 1.088 RESID 75 (G): CA 47.108 47.108 47.316 -0.207 RESID 75 (G): H 8.131 8.131 7.738 0.393 RESID 76 (M): N 122.549 122.549 120.277 2.272 RESID 76 (M): HA 4.009 4.009 4.160 -0.151 RESID 76 (M): C 176.890 176.890 177.596 -0.706 RESID 76 (M): CA 59.240 59.240 58.674 0.566 RESID 76 (M): CB 33.773 33.773 32.245 1.528 RESID 76 (M): H 7.785 7.785 8.079 -0.294 RESID 77 (F): N 118.831 118.831 122.350 -3.519 RESID 77 (F): HA 3.748 3.748 4.032 -0.284 RESID 77 (F): C 175.883 175.883 176.923 -1.040 RESID 77 (F): CA 61.756 61.756 62.235 -0.479 RESID 77 (F): CB 39.119 39.119 39.059 0.061 RESID 77 (F): H 8.415 8.415 8.287 0.128 RESID 78 (S): N 114.446 114.446 115.595 -1.149 RESID 78 (S): HA 3.607 3.607 3.981 -0.374 RESID 78 (S): C 175.637 175.637 176.467 -0.830 RESID 78 (S): CA 61.685 61.685 62.501 -0.816 RESID 78 (S): CB 62.908 62.908 62.635 0.273 RESID 78 (S): H 8.789 8.789 8.419 0.370 RESID 79 (A): N 123.856 123.856 124.247 -0.391 RESID 79 (A): HA 3.880 3.880 3.719 0.161 RESID 79 (A): C 180.082 180.082 178.428 1.654 RESID 79 (A): CA 54.847 54.847 54.765 0.082 RESID 79 (A): CB 17.305 17.305 17.645 -0.340 RESID 79 (A): H 7.339 7.339 7.773 -0.434 RESID 80 (A): N 120.779 120.779 121.318 -0.539 RESID 80 (A): HA 3.889 3.889 3.716 0.173 RESID 80 (A): C 180.696 180.696 178.763 1.933 RESID 80 (A): CA 54.375 54.375 54.809 -0.434 RESID 80 (A): CB 18.152 18.152 18.235 -0.083 RESID 80 (A): H 7.615 7.615 7.806 -0.191 RESID 81 (L): N 122.379 122.379 119.720 2.659 RESID 81 (L): HA 3.652 3.652 3.761 -0.109 RESID 81 (L): C 180.942 180.942 179.133 1.809 RESID 81 (L): CA 57.263 57.263 57.414 -0.151 RESID 81 (L): CB 41.313 41.313 41.647 -0.334 RESID 81 (L): H 8.774 8.774 8.048 0.726 RESID 82 (A): N 122.212 122.212 119.493 2.719 RESID 82 (A): HA 4.329 4.329 4.126 0.203 RESID 82 (A): C 178.044 178.044 179.316 -1.272 RESID 82 (A): CA 54.089 54.089 54.404 -0.315 RESID 82 (A): CB 18.152 18.152 18.186 -0.034 RESID 82 (A): H 8.244 8.244 8.422 -0.178 RESID 83 (S): N 110.518 110.518 113.761 -3.243 RESID 83 (S): HA 4.447 4.447 4.420 0.027 RESID 83 (S): C 175.760 175.760 175.301 0.459 RESID 83 (S): CA 59.827 59.827 59.074 0.753 RESID 83 (S): CB 64.836 64.836 63.732 1.104 RESID 83 (S): H 7.375 7.375 7.377 -0.002 RESID 84 (G): N 109.085 109.085 109.288 -0.203 RESID 84 (G): C 176.374 176.374 175.373 1.001 RESID 84 (G): CA 46.059 46.059 46.126 -0.067 RESID 84 (G): H 7.820 7.820 8.117 -0.297 RESID 85 (Q): N 116.221 116.221 119.731 -3.510 RESID 85 (Q): HA 4.237 4.237 4.167 0.070 RESID 85 (Q): C 176.693 176.693 176.764 -0.071 RESID 85 (Q): CA 57.123 57.123 57.595 -0.472 RESID 85 (Q): CB 29.627 29.627 29.075 0.552 RESID 85 (Q): H 7.879 7.879 7.846 0.033 RESID 86 (L): N 114.634 114.634 119.949 -5.315 RESID 86 (L): HA 4.436 4.436 4.496 -0.060 RESID 86 (L): C 177.855 177.855 177.711 0.144 RESID 86 (L): CA 54.567 54.567 53.701 0.866 RESID 86 (L): CB 42.206 42.206 42.071 0.135 RESID 86 (L): H 8.193 8.193 7.532 0.661 RESID 87 (G): N 107.332 107.332 109.275 -1.943 RESID 87 (G): C 173.746 173.746 173.960 -0.214 RESID 87 (G): CA 49.321 49.321 47.530 1.791 RESID 87 (G): H 7.674 7.674 8.513 -0.839 RESID 88 (P): HA 4.450 4.450 4.236 0.214 RESID 88 (P): C 177.801 177.801 178.287 -0.486 RESID 88 (P): CA 64.842 64.842 65.151 -0.309 RESID 88 (P): CB 32.188 32.188 30.874 1.314 RESID 89 (L): N 114.355 114.355 117.638 -3.283 RESID 89 (L): HA 4.392 4.392 4.059 0.333 RESID 89 (L): C 178.461 178.461 178.765 -0.304 RESID 89 (L): CA 55.564 55.564 57.321 -1.756 RESID 89 (L): CB 42.794 42.794 41.121 1.673 RESID 89 (L): H 7.515 7.515 7.848 -0.333 RESID 90 (M): N 114.141 114.141 116.278 -2.137 RESID 90 (M): HA 4.957 4.957 4.637 0.320 RESID 90 (M): C 177.381 177.381 178.348 -0.967 RESID 90 (M): CA 55.778 55.778 56.572 -0.794 RESID 90 (M): CB 31.794 31.794 31.084 0.710 RESID 90 (M): H 7.795 7.795 8.011 -0.216 RESID 91 (C): N 116.330 116.330 116.949 -0.619 RESID 91 (C): HA 4.422 4.422 4.177 0.245 RESID 91 (C): C 175.932 175.932 177.015 -1.083 RESID 91 (C): CA 60.075 60.075 62.523 -2.448 RESID 91 (C): CB 27.156 27.156 27.745 -0.589 RESID 91 (C): H 8.027 8.027 7.615 0.412 RESID 92 (Q): N 118.006 118.006 119.892 -1.886 RESID 92 (Q): HA 4.364 4.364 4.163 0.201 RESID 92 (Q): C 175.932 175.932 176.544 -0.612 RESID 92 (Q): CA 56.673 56.673 57.746 -1.073 RESID 92 (Q): CB 28.813 28.813 28.013 0.800 RESID 92 (Q): H 7.385 7.385 7.580 -0.195 RESID 93 (F): N 116.985 116.985 118.786 -1.801 RESID 93 (F): HA 4.837 4.837 4.669 0.168 RESID 93 (F): C 175.465 175.465 176.012 -0.547 RESID 93 (F): CA 58.373 58.373 57.495 0.878 RESID 93 (F): CB 40.326 40.326 38.455 1.871 RESID 93 (F): H 7.549 7.549 7.411 0.138 RESID 94 (G): N 110.198 110.198 108.096 2.102 RESID 94 (G): C 174.728 174.728 174.478 0.250 RESID 94 (G): CA 46.713 46.713 45.391 1.322 RESID 94 (G): H 8.394 8.394 7.666 0.728 RESID 95 (L): N 118.734 118.734 122.255 -3.521 RESID 95 (L): HA 4.481 4.481 4.662 -0.181 RESID 95 (L): C 173.992 173.992 175.305 -1.313 RESID 95 (L): CA 53.115 53.115 52.985 0.130 RESID 95 (L): CB 40.183 40.183 42.420 -2.237 RESID 95 (L): H 8.007 8.007 7.619 0.388 RESID 96 (P): HA 4.501 4.501 4.306 0.195 RESID 96 (P): C 177.779 177.779 177.618 0.161 RESID 96 (P): CA 62.721 62.721 63.074 -0.353 RESID 96 (P): CB 32.309 32.309 32.219 0.090 RESID 97 (A): N 128.262 128.262 125.418 2.844 RESID 97 (A): HA 4.014 4.014 3.967 0.047 RESID 97 (A): C 180.402 180.402 179.298 1.104 RESID 97 (A): CA 55.863 55.863 55.057 0.806 RESID 97 (A): CB 18.112 18.112 18.755 -0.643 RESID 97 (A): H 9.103 9.103 8.874 0.229 RESID 98 (E): N 116.009 116.009 118.677 -2.668 RESID 98 (E): HA 4.074 4.074 4.040 0.034 RESID 98 (E): C 179.861 179.861 178.319 1.542 RESID 98 (E): CA 59.867 59.867 59.492 0.375 RESID 98 (E): CB 29.281 29.281 28.608 0.673 RESID 98 (E): H 9.711 9.711 8.799 0.912 RESID 99 (A): N 121.813 121.813 122.780 -0.967 RESID 99 (A): HA 4.001 4.001 4.099 -0.098 RESID 99 (A): C 178.535 178.535 179.565 -1.030 RESID 99 (A): CA 54.696 54.696 55.037 -0.341 RESID 99 (A): CB 18.322 18.322 18.171 0.151 RESID 99 (A): H 7.652 7.652 8.003 -0.351 RESID 100 (V): N 120.280 120.280 119.236 1.044 RESID 100 (V): HA 3.396 3.396 3.844 -0.448 RESID 100 (V): C 178.363 178.363 177.634 0.729 RESID 100 (V): CA 67.552 67.552 65.844 1.708 RESID 100 (V): CB 31.645 31.645 32.031 -0.386 RESID 100 (V): H 7.575 7.575 8.505 -0.930 RESID 101 (E): N 119.439 119.439 120.569 -1.130 RESID 101 (E): HA 4.195 4.195 4.011 0.184 RESID 101 (E): C 178.953 178.953 178.597 0.356 RESID 101 (E): CA 59.366 59.366 59.584 -0.218 RESID 101 (E): CB 29.160 29.160 29.301 -0.141 RESID 101 (E): H 8.321 8.321 8.545 -0.224 RESID 102 (A): N 120.423 120.423 121.439 -1.016 RESID 102 (A): HA 4.245 4.245 4.172 0.073 RESID 102 (A): C 180.156 180.156 179.650 0.506 RESID 102 (A): CA 55.210 55.210 55.084 0.126 RESID 102 (A): CB 18.152 18.152 18.172 -0.019 RESID 102 (A): H 7.558 7.558 8.228 -0.670 RESID 103 (A): N 119.493 119.493 120.697 -1.204 RESID 103 (A): HA 3.903 3.903 3.914 -0.011 RESID 103 (A): C 180.328 180.328 179.434 0.894 RESID 103 (A): CA 54.802 54.802 55.034 -0.232 RESID 103 (A): CB 18.123 18.123 18.286 -0.163 RESID 103 (A): H 8.425 8.425 8.369 0.056 RESID 104 (N): N 119.350 119.350 116.542 2.808 RESID 104 (N): HA 4.583 4.583 4.564 0.019 RESID 104 (N): C 176.792 176.792 177.626 -0.834 RESID 104 (N): CA 56.005 56.005 55.257 0.749 RESID 104 (N): CB 38.334 38.334 38.430 -0.096 RESID 104 (N): H 8.401 8.401 7.961 0.440 RESID 105 (K): N 117.002 117.002 117.815 -0.813 RESID 105 (K): HA 4.360 4.360 4.153 0.207 RESID 105 (K): C 176.718 176.718 177.830 -1.112 RESID 105 (K): CA 56.252 56.252 56.756 -0.504 RESID 105 (K): CB 33.310 33.310 32.608 0.702 RESID 105 (K): H 7.657 7.657 8.399 -0.742 RESID 106 (G): N 108.960 108.960 107.965 0.995 RESID 106 (G): C 173.034 173.034 173.551 -0.517 RESID 106 (G): CA 46.114 46.114 45.113 1.001 RESID 106 (G): H 7.737 7.737 7.923 -0.186 RESID 107 (D): N 118.849 118.849 120.657 -1.808 RESID 107 (D): HA 4.749 4.749 4.991 -0.242 RESID 107 (D): C 175.318 175.318 176.377 -1.059 RESID 107 (D): CA 52.259 52.259 52.377 -0.118 RESID 107 (D): CB 42.032 42.032 41.596 0.436 RESID 107 (D): H 7.790 7.790 8.326 -0.536 RESID 108 (V): N 125.282 125.282 122.758 2.524 RESID 108 (V): HA 3.483 3.483 4.047 -0.564 RESID 108 (V): C 177.209 177.209 177.281 -0.072 RESID 108 (V): CA 66.569 66.569 65.028 1.542 RESID 108 (V): CB 32.054 32.054 31.947 0.107 RESID 108 (V): H 8.404 8.404 8.442 -0.038 RESID 109 (E): N 120.548 120.548 121.571 -1.023 RESID 109 (E): HA 4.000 4.000 4.098 -0.098 RESID 109 (E): C 179.149 179.149 178.952 0.197 RESID 109 (E): CA 60.077 60.077 59.403 0.674 RESID 109 (E): CB 29.180 29.180 29.333 -0.153 RESID 109 (E): H 8.308 8.308 7.934 0.374 RESID 110 (A): N 121.703 121.703 122.618 -0.915 RESID 110 (A): HA 4.088 4.088 4.180 -0.092 RESID 110 (A): C 180.402 180.402 179.220 1.182 RESID 110 (A): CA 54.343 54.343 54.967 -0.624 RESID 110 (A): CB 18.192 18.192 18.398 -0.206 RESID 110 (A): H 8.186 8.186 8.986 -0.800 RESID 111 (F): N 122.282 122.282 120.472 1.810 RESID 111 (F): HA 3.808 3.808 4.079 -0.271 RESID 111 (F): C 175.613 175.613 176.999 -1.386 RESID 111 (F): CA 62.696 62.696 61.403 1.294 RESID 111 (F): CB 39.629 39.629 39.139 0.490 RESID 111 (F): H 8.368 8.368 8.016 0.352 RESID 112 (A): N 120.772 120.772 120.965 -0.193 RESID 112 (A): HA 3.758 3.758 3.867 -0.109 RESID 112 (A): C 179.297 179.297 179.003 0.294 RESID 112 (A): CA 55.634 55.634 55.600 0.034 RESID 112 (A): CB 18.156 18.156 18.062 0.094 RESID 112 (A): H 8.527 8.527 8.323 0.204 RESID 113 (K): N 116.702 116.702 118.977 -2.275 RESID 113 (K): HA 3.955 3.955 4.047 -0.092 RESID 113 (K): C 178.830 178.830 178.518 0.312 RESID 113 (K): CA 59.289 59.289 58.831 0.458 RESID 113 (K): CB 32.260 32.260 32.606 -0.346 RESID 113 (K): H 8.104 8.104 7.593 0.511 RESID 114 (A): N 120.004 120.004 122.014 -2.010 RESID 114 (A): HA 4.100 4.100 4.218 -0.118 RESID 114 (A): C 179.714 179.714 179.818 -0.104 RESID 114 (A): CA 54.038 54.038 54.843 -0.805 RESID 114 (A): CB 18.533 18.533 18.179 0.354 RESID 114 (A): H 7.846 7.846 8.470 -0.624 RESID 115 (M): N 114.796 114.796 118.644 -3.848 RESID 115 (M): HA 4.413 4.413 3.926 0.487 RESID 115 (M): C 178.093 178.093 177.449 0.644 RESID 115 (M): CA 54.660 54.660 59.136 -4.476 RESID 115 (M): CB 29.704 29.704 32.676 -2.972 RESID 115 (M): H 7.505 7.505 7.970 -0.465 RESID 116 (Q): N 120.694 120.694 117.914 2.780 RESID 116 (Q): HA 4.112 4.112 4.121 -0.009 RESID 116 (Q): C 176.939 176.939 177.801 -0.862 RESID 116 (Q): CA 57.802 57.802 57.812 -0.010 RESID 116 (Q): CB 29.204 29.204 28.088 1.116 RESID 116 (Q): H 7.888 7.888 7.974 -0.086 RESID 117 (N): N 117.693 117.693 116.577 1.116 RESID 117 (N): HA 4.647 4.647 4.560 0.087 RESID 117 (N): C 175.367 175.367 176.279 -0.912 RESID 117 (N): CA 53.878 53.878 54.785 -0.907 RESID 117 (N): CB 38.624 38.624 38.628 -0.004 RESID 117 (N): H 8.235 8.235 8.373 -0.138 RESID 118 (N): N 118.439 118.439 118.680 -0.241 RESID 118 (N): HA 4.716 4.716 4.652 0.064 RESID 118 (N): C 174.385 174.385 175.582 -1.197 RESID 118 (N): CA 53.760 53.760 55.385 -1.625 RESID 118 (N): CB 39.669 39.669 39.535 0.134 RESID 118 (N): H 7.934 7.934 7.721 0.213 RESID 119 (A): N 123.366 123.366 123.247 0.119 RESID 119 (A): HA 4.324 4.324 4.410 -0.086 RESID 119 (A): C 177.234 177.234 175.690 1.544 RESID 119 (A): CA 52.573 52.573 51.682 0.891 RESID 119 (A): CB 19.199 19.199 17.579 1.620 RESID 119 (A): H 7.889 7.889 7.990 -0.101 RESID 120 (K): N 121.786 121.786 122.778 -0.992 RESID 120 (K): HA 4.600 4.600 4.766 -0.166 RESID 120 (K): C 174.483 174.483 174.627 -0.144 RESID 120 (K): CA 54.155 54.155 54.199 -0.044 RESID 120 (K): CB 32.545 32.545 33.516 -0.971 RESID 120 (K): H 8.212 8.212 7.817 0.395 RESID 121 (P): HA 4.423 4.423 4.444 -0.021 RESID 121 (P): C 176.976 176.976 176.723 0.253 RESID 121 (P): CA 63.133 63.133 63.130 0.003 RESID 121 (P): CB 32.061 32.061 32.147 -0.086 RESID 122 (E): N 121.477 121.477 120.493 0.984 RESID 122 (E): HA 4.250 4.250 4.288 -0.038 RESID 122 (E): C 176.423 176.423 176.672 -0.249 RESID 122 (E): CA 56.702 56.702 56.365 0.337 RESID 122 (E): CB 30.255 30.255 29.607 0.648 RESID 122 (E): H 8.624 8.624 8.364 0.260 RESID 123 (Q): N 122.463 122.463 124.491 -2.028 RESID 123 (Q): HA 4.360 4.360 4.238 0.122 RESID 123 (Q): C 175.637 175.637 175.718 -0.081 RESID 123 (Q): CA 55.728 55.728 55.625 0.103 RESID 123 (Q): CB 29.638 29.638 29.816 -0.178 RESID 123 (Q): H 8.476 8.476 8.501 -0.025 RESID 124 (K): N 123.793 123.793 118.453 5.340 RESID 124 (K): HA 4.355 4.355 4.502 -0.147 RESID 124 (K): C 176.497 176.497 175.669 0.828 RESID 124 (K): CA 56.221 56.221 55.687 0.534 RESID 124 (K): CB 33.133 33.133 34.477 -1.344 RESID 124 (K): H 8.484 8.484 8.254 0.230 RESID 125 (E): N 122.779 122.779 120.978 1.801 RESID 125 (E): HA 4.270 4.270 4.439 -0.169 RESID 125 (E): C 176.963 176.963 177.122 -0.159 RESID 125 (E): CA 56.769 56.769 56.439 0.330 RESID 125 (E): CB 30.225 30.225 31.226 -1.001 RESID 125 (E): H 8.588 8.588 9.737 -1.149 RESID 126 (G): N 110.231 110.231 110.115 0.116 RESID 126 (G): C 173.844 173.844 172.617 1.227 RESID 126 (G): CA 45.272 45.272 44.950 0.322 RESID 126 (G): H 8.502 8.502 7.964 0.538 RESID 127 (D): N 120.753 120.753 120.043 0.710 RESID 127 (D): HA 4.692 4.692 4.797 -0.105 RESID 127 (D): C 176.718 176.718 176.605 0.113 RESID 127 (D): CA 54.349 54.349 53.579 0.770 RESID 127 (D): CB 41.333 41.333 42.666 -1.333 RESID 127 (D): H 8.285 8.285 7.761 0.524 RESID 128 (T): N 114.639 114.639 120.552 -5.913 RESID 128 (T): HA 4.312 4.312 4.204 0.108 RESID 128 (T): C 174.704 174.704 175.627 -0.923 RESID 128 (T): CA 62.087 62.087 64.081 -1.994 RESID 128 (T): CB 69.695 69.695 69.135 0.560 RESID 128 (T): H 8.192 8.192 8.618 -0.426 RESID 129 (K): N 123.646 123.646 119.470 4.176 RESID 129 (K): HA 4.358 4.358 4.035 0.323 RESID 129 (K): C 176.251 176.251 174.795 1.456 RESID 129 (K): CA 56.548 56.548 56.755 -0.207 RESID 129 (K): CB 32.900 32.900 32.262 0.638 RESID 129 (K): H 8.363 8.363 8.533 -0.170 RESID 130 (D): N 121.474 121.474 117.183 4.291 RESID 130 (D): HA 4.572 4.572 4.713 -0.141 RESID 130 (D): C 175.910 175.910 174.469 1.441 RESID 130 (D): CA 54.343 54.343 53.369 0.974 RESID 130 (D): CB 41.276 41.276 42.015 -0.739 RESID 130 (D): H 8.368 8.368 7.678 0.690 RESID 131 (K): N 121.960 121.960 118.860 3.100 RESID 131 (K): HA 4.309 4.309 4.663 -0.354 RESID 131 (K): C 176.423 176.423 175.508 0.915 RESID 131 (K): CA 56.267 56.267 55.218 1.048 RESID 131 (K): CB 33.002 33.002 34.167 -1.165 RESID 131 (K): H 8.180 8.180 8.421 -0.241 RESID 132 (K): N 123.479 123.479 119.836 3.643 RESID 132 (K): HA 4.347 4.347 4.306 0.041 RESID 132 (K): C 176.399 176.399 175.729 0.670 RESID 132 (K): CA 56.221 56.221 56.288 -0.067 RESID 132 (K): CB 32.979 32.979 32.789 0.190 RESID 132 (K): H 8.473 8.473 8.383 0.090 RESID 133 (D): N 121.882 121.882 124.743 -2.861 RESID 133 (D): HA 4.597 4.597 4.857 -0.260 RESID 133 (D): C 176.234 176.234 175.208 1.026 RESID 133 (D): CA 54.766 54.766 54.276 0.490 RESID 133 (D): CB 41.095 41.095 41.309 -0.214 RESID 133 (D): H 8.434 8.434 8.512 -0.078 RESID 134 (E): N 120.653 120.653 121.444 -0.791 RESID 134 (E): HA 4.304 4.304 4.433 -0.129 RESID 134 (E): C 176.448 176.448 175.236 1.212 RESID 134 (E): CA 56.717 56.717 55.754 0.963 RESID 134 (E): CB 30.281 30.281 31.450 -1.169 RESID 134 (E): H 8.371 8.371 7.963 0.408 RESID 135 (E): N 121.474 121.474 119.950 1.524 RESID 135 (E): HA 4.309 4.309 4.216 0.093 RESID 135 (E): C 176.521 176.521 176.865 -0.344 RESID 135 (E): CA 56.648 56.648 57.230 -0.582 RESID 135 (E): CB 30.298 30.298 29.108 1.190 RESID 135 (E): H 8.381 8.381 8.784 -0.403 RESID 136 (E): N 122.057 122.057 123.319 -1.262 RESID 136 (E): HA 4.269 4.269 3.828 0.441 RESID 136 (E): C 176.079 176.079 175.924 0.155 RESID 136 (E): CA 56.562 56.562 58.523 -1.961 RESID 136 (E): CB 30.563 30.563 29.602 0.961 RESID 136 (E): H 8.386 8.386 8.993 -0.607 RESID 137 (D): N 121.857 121.857 118.325 3.532 RESID 137 (D): HA 4.609 4.609 4.307 0.302 RESID 137 (D): C 176.251 176.251 176.980 -0.729 RESID 137 (D): CA 54.317 54.317 55.037 -0.720 RESID 137 (D): CB 41.101 41.101 40.016 1.085 RESID 137 (D): H 8.446 8.446 8.532 -0.086 RESID 138 (M): N 121.949 121.949 115.946 6.003 RESID 138 (M): HA 4.529 4.529 3.818 0.711 RESID 138 (M): C 176.262 176.262 176.240 0.022 RESID 138 (M): CA 55.436 55.436 57.788 -2.353 RESID 138 (M): CB 32.717 32.717 32.037 0.680 RESID 138 (M): H 8.369 8.369 8.789 -0.420 RESID 139 (S): N 117.507 117.507 113.351 4.156 RESID 139 (S): HA 4.410 4.410 4.124 0.286 RESID 139 (S): C 174.483 174.483 174.816 -0.333 RESID 139 (S): CA 58.694 58.694 61.158 -2.464 RESID 139 (S): CB 63.743 63.743 61.621 2.122 RESID 139 (S): H 8.448 8.448 8.483 -0.035 RESID 140 (L): N 124.863 124.863 122.552 2.311 RESID 140 (L): HA 4.417 4.417 4.332 0.085 RESID 140 (L): C 176.300 176.300 176.409 -0.109 RESID 140 (L): CA 55.087 55.087 54.949 0.138 RESID 140 (L): CB 42.337 42.337 42.139 0.198 RESID 140 (L): H 8.322 8.322 7.823 0.499 N HA C CA CB H RESID 3 (A): -2.826 -0.162 0.866 0.758 0.945 -0.337 RESID 4 (I): -4.884 -0.058 -0.741 -1.205 -0.563 0.030 RESID 5 (L): 6.655 -0.196 0.326 0.435 -0.258 0.170 RESID 6 (A): 0.865 0.059 0.988 -0.380 -0.057 0.155 RESID 7 (T): -4.224 -0.254 -0.841 1.310 -0.961 -0.325 RESID 8 (M): 3.943 -0.078 0.186 -0.804 0.077 -0.056 RESID 9 (N): 1.531 -0.106 1.011 0.959 -1.770 0.899 RESID 10 (V): 2.054 -0.025 -0.648 -0.246 -1.623 -0.316 RESID 11 (P): ----- 0.028 -0.233 -0.440 0.207 ----- RESID 12 (A): 2.447 0.260 0.946 -0.064 1.092 0.627 RESID 13 (G): 2.059 ----- -0.009 -0.202 ----- 0.049 RESID 14 (P): ----- -0.001 0.586 0.385 -0.291 ----- RESID 15 (A): -1.581 0.082 -0.364 0.635 -0.166 0.149 RESID 16 (G): -5.164 ----- 1.063 0.834 ----- -0.299 RESID 17 (G): -0.844 ----- 0.829 0.270 ----- 0.486 RESID 18 (Q): -4.879 -0.313 -0.313 1.498 -1.358 0.157 RESID 19 (Q): 1.123 0.195 -1.435 -2.479 0.956 -0.235 RESID 20 (V): 1.871 -0.028 -0.072 1.027 3.554 0.458 RESID 21 (D): 0.039 0.072 -0.523 -0.996 -1.452 0.714 RESID 22 (L): 1.399 0.007 -0.013 -0.639 1.280 0.687 RESID 23 (A): 1.077 -0.544 -1.073 0.298 -0.212 -0.057 RESID 24 (S): -2.793 -0.008 -1.274 -1.134 0.173 -0.383 RESID 25 (V): -2.657 0.219 -0.045 -0.107 1.016 -0.226 RESID 26 (L): -0.684 -0.103 -1.859 -0.917 -1.345 0.187 RESID 27 (T): -5.557 -0.223 -0.082 0.413 -0.317 -1.275 RESID 28 (P): ----- -0.053 -0.092 0.938 0.677 ----- RESID 29 (E): 0.206 -0.341 1.608 1.456 0.543 0.123 RESID 30 (I): 0.103 -0.117 -0.316 -0.057 0.070 -0.198 RESID 31 (M): -5.385 0.326 0.985 -0.797 -0.053 0.255 RESID 32 (A): -0.167 -0.071 -1.259 1.069 -0.223 0.476 RESID 33 (P): ----- 0.033 0.994 0.283 -0.012 ----- RESID 34 (I): -1.602 -0.151 -1.248 0.070 0.630 -0.950 RESID 35 (L): -4.823 -0.343 -0.771 -0.147 0.735 -0.144 RESID 36 (A): -2.687 -0.359 -0.425 0.124 -0.187 0.072 RESID 37 (N): 0.752 -0.180 -0.174 1.389 0.609 -0.491 RESID 38 (A): 1.478 -0.086 0.713 0.737 0.110 0.185 RESID 39 (D): -0.520 0.011 0.956 0.366 -0.516 0.082 RESID 40 (V): 5.184 -0.274 0.835 0.684 0.382 -0.103 RESID 41 (Q): -2.413 -0.313 0.335 1.867 -1.449 0.796 RESID 42 (E): -2.695 -0.026 -0.041 0.731 0.114 -0.044 RESID 43 (R): -1.317 0.017 -0.996 -1.116 -0.179 -0.225 RESID 44 (L): -1.758 0.036 -1.480 0.103 -0.297 0.197 RESID 45 (L): -2.459 0.050 -1.037 -0.719 1.209 -0.870 RESID 46 (P): ----- 0.070 -0.380 0.373 -0.188 ----- RESID 47 (Y): 0.968 -0.219 -0.675 -0.176 -0.516 0.268 RESID 48 (L): -0.593 0.298 -0.071 0.236 1.112 0.286 RESID 49 (P): ----- -0.160 0.156 0.342 -0.194 ----- RESID 50 (S): -3.929 0.038 0.464 -0.793 -0.023 -0.174 RESID 51 (G): -0.290 ----- 0.164 0.471 ----- -0.112 RESID 52 (E): -0.133 -0.160 0.717 0.325 -1.615 -0.349 RESID 53 (S): -0.862 -0.082 -0.154 0.235 -0.191 0.089 RESID 54 (L): -0.172 -0.048 0.163 -0.156 -0.181 0.251 RESID 55 (P): ----- -0.138 -0.815 0.389 -0.328 ----- RESID 56 (Q): -3.284 0.208 -0.355 -0.850 1.658 -0.061 RESID 57 (T): -2.615 0.235 -1.036 -0.204 1.352 -0.418 RESID 58 (A): -1.781 0.029 0.198 -0.237 -0.340 0.109 RESID 59 (D): -1.660 0.043 -0.490 -0.977 0.705 -0.131 RESID 60 (E): -1.234 0.119 0.783 -0.275 1.466 0.202 RESID 61 (I): -1.015 0.080 -1.981 -1.247 -0.487 0.019 RESID 62 (Q): -1.875 -0.064 -1.548 0.110 1.395 0.046 RESID 63 (N): -3.810 0.279 -0.778 -0.647 1.817 0.394 RESID 64 (T): -3.096 0.264 -0.235 -2.242 0.434 -0.277 RESID 65 (L): -0.653 -0.218 2.454 1.463 1.121 -0.524 RESID 68 (P): ----- -0.115 0.989 0.676 -0.464 ----- RESID 69 (Q): 1.116 0.126 1.119 -0.275 1.830 -1.217 RESID 70 (F): 1.920 0.019 -0.470 0.587 0.110 0.606 RESID 71 (Q): 1.021 0.015 1.131 0.506 -0.726 0.003 RESID 72 (Q): 0.248 0.061 0.778 0.637 0.001 0.503 RESID 73 (A): 0.807 0.030 -0.035 0.387 -1.657 -0.464 RESID 74 (L): -0.543 -0.208 1.225 1.170 0.163 0.064 RESID 75 (G): 1.114 ----- 1.088 -0.207 ----- 0.393 RESID 76 (M): 2.272 -0.151 -0.706 0.566 1.528 -0.294 RESID 77 (F): -3.519 -0.284 -1.040 -0.479 0.061 0.128 RESID 78 (S): -1.149 -0.374 -0.830 -0.816 0.273 0.370 RESID 79 (A): -0.391 0.161 1.654 0.082 -0.340 -0.434 RESID 80 (A): -0.539 0.173 1.933 -0.434 -0.083 -0.191 RESID 81 (L): 2.659 -0.109 1.809 -0.151 -0.334 0.726 RESID 82 (A): 2.719 0.203 -1.272 -0.315 -0.034 -0.178 RESID 83 (S): -3.243 0.027 0.459 0.753 1.104 -0.002 RESID 84 (G): -0.203 ----- 1.001 -0.067 ----- -0.297 RESID 85 (Q): -3.510 0.070 -0.071 -0.472 0.552 0.033 RESID 86 (L): -5.315 -0.060 0.144 0.866 0.135 0.661 RESID 87 (G): -1.943 ----- -0.214 1.791 ----- -0.839 RESID 88 (P): ----- 0.214 -0.486 -0.309 1.314 ----- RESID 89 (L): -3.283 0.333 -0.304 -1.756 1.673 -0.333 RESID 90 (M): -2.137 0.320 -0.967 -0.794 0.710 -0.216 RESID 91 (C): -0.619 0.245 -1.083 -2.448 -0.589 0.412 RESID 92 (Q): -1.886 0.201 -0.612 -1.073 0.800 -0.195 RESID 93 (F): -1.801 0.168 -0.547 0.878 1.871 0.138 RESID 94 (G): 2.102 ----- 0.250 1.322 ----- 0.728 RESID 95 (L): -3.521 -0.181 -1.313 0.130 -2.237 0.388 RESID 96 (P): ----- 0.195 0.161 -0.353 0.090 ----- RESID 97 (A): 2.844 0.047 1.104 0.806 -0.643 0.229 RESID 98 (E): -2.668 0.034 1.542 0.375 0.673 0.912 RESID 99 (A): -0.967 -0.098 -1.030 -0.341 0.151 -0.351 RESID 100 (V): 1.044 -0.448 0.729 1.708 -0.386 -0.930 RESID 101 (E): -1.130 0.184 0.356 -0.218 -0.141 -0.224 RESID 102 (A): -1.016 0.073 0.506 0.126 -0.019 -0.670 RESID 103 (A): -1.204 -0.011 0.894 -0.232 -0.163 0.056 RESID 104 (N): 2.808 0.019 -0.834 0.749 -0.096 0.440 RESID 105 (K): -0.813 0.207 -1.112 -0.504 0.702 -0.742 RESID 106 (G): 0.995 ----- -0.517 1.001 ----- -0.186 RESID 107 (D): -1.808 -0.242 -1.059 -0.118 0.436 -0.536 RESID 108 (V): 2.524 -0.564 -0.072 1.542 0.107 -0.038 RESID 109 (E): -1.023 -0.098 0.197 0.674 -0.153 0.374 RESID 110 (A): -0.915 -0.092 1.182 -0.624 -0.206 -0.800 RESID 111 (F): 1.810 -0.271 -1.386 1.294 0.490 0.352 RESID 112 (A): -0.193 -0.109 0.294 0.034 0.094 0.204 RESID 113 (K): -2.275 -0.092 0.312 0.458 -0.346 0.511 RESID 114 (A): -2.010 -0.118 -0.104 -0.805 0.354 -0.624 RESID 115 (M): -3.848 0.487 0.644 -4.476 -2.972 -0.465 RESID 116 (Q): 2.780 -0.009 -0.862 -0.010 1.116 -0.086 RESID 117 (N): 1.116 0.087 -0.912 -0.907 -0.004 -0.138 RESID 118 (N): -0.241 0.064 -1.197 -1.625 0.134 0.213 RESID 119 (A): 0.119 -0.086 1.544 0.891 1.620 -0.101 RESID 120 (K): -0.992 -0.166 -0.144 -0.044 -0.971 0.395 RESID 121 (P): ----- -0.021 0.253 0.003 -0.086 ----- RESID 122 (E): 0.984 -0.038 -0.249 0.337 0.648 0.260 RESID 123 (Q): -2.028 0.122 -0.081 0.103 -0.178 -0.025 RESID 124 (K): 5.340 -0.147 0.828 0.534 -1.344 0.230 RESID 125 (E): 1.801 -0.169 -0.159 0.330 -1.001 -1.149 RESID 126 (G): 0.116 ----- 1.227 0.322 ----- 0.538 RESID 127 (D): 0.710 -0.105 0.113 0.770 -1.333 0.524 RESID 128 (T): -5.913 0.108 -0.923 -1.994 0.560 -0.426 RESID 129 (K): 4.176 0.323 1.456 -0.207 0.638 -0.170 RESID 130 (D): 4.291 -0.141 1.441 0.974 -0.739 0.690 RESID 131 (K): 3.100 -0.354 0.915 1.048 -1.165 -0.241 RESID 132 (K): 3.643 0.041 0.670 -0.067 0.190 0.090 RESID 133 (D): -2.861 -0.260 1.026 0.490 -0.214 -0.078 RESID 134 (E): -0.791 -0.129 1.212 0.963 -1.169 0.408 RESID 135 (E): 1.524 0.093 -0.344 -0.582 1.190 -0.403 RESID 136 (E): -1.262 0.441 0.155 -1.961 0.961 -0.607 RESID 137 (D): 3.532 0.302 -0.729 -0.720 1.085 -0.086 RESID 138 (M): 6.003 0.711 0.022 -2.353 0.680 -0.420 RESID 139 (S): 4.156 0.286 -0.333 -2.464 2.122 -0.035 RESID 140 (L): 2.311 0.085 -0.109 0.138 0.198 0.499 DATA CS_STAT_INFO N RMS: 2.612 ppm Count: 125 Average Difference: 0.392 +/- 2.593 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 147 Average Difference: -0.011 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 137 Average Difference: -0.021 +/- 0.886 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 137 Average Difference: 0.011 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.954 ppm Count: 127 Average Difference: -0.118 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 125 Average Difference: 0.017 +/- 0.444 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.761 4.761 4.960 -0.199 RESID 2 (N): C 174.709 174.709 173.383 1.326 RESID 2 (N): CA 53.175 53.175 54.444 -1.269 RESID 2 (N): CB 38.867 38.867 38.874 -0.007 RESID 3 (A): N 124.754 124.754 126.199 -1.445 RESID 3 (A): HA 4.324 4.324 4.483 -0.159 RESID 3 (A): C 177.470 177.470 176.515 0.955 RESID 3 (A): CA 52.663 52.663 52.221 0.442 RESID 3 (A): CB 19.151 19.151 20.887 -1.736 RESID 3 (A): H 8.386 8.386 8.136 0.250 RESID 4 (I): N 120.292 120.292 123.775 -3.483 RESID 4 (I): HA 4.113 4.113 4.191 -0.078 RESID 4 (I): C 176.178 176.178 176.261 -0.083 RESID 4 (I): CA 61.180 61.180 60.718 0.462 RESID 4 (I): CB 38.334 38.334 37.048 1.286 RESID 4 (I): H 8.148 8.148 8.491 -0.343 RESID 5 (L): N 126.295 126.295 127.694 -1.399 RESID 5 (L): HA 4.383 4.383 4.249 0.134 RESID 5 (L): C 176.963 176.963 176.685 0.278 RESID 5 (L): CA 55.147 55.147 55.072 0.076 RESID 5 (L): CB 42.287 42.287 42.668 -0.381 RESID 5 (L): H 8.244 8.244 8.079 0.165 RESID 6 (A): N 124.823 124.823 119.139 5.684 RESID 6 (A): HA 4.375 4.375 4.151 0.224 RESID 6 (A): C 177.810 177.810 176.139 1.671 RESID 6 (A): CA 52.604 52.604 52.085 0.519 RESID 6 (A): CB 19.279 19.279 17.955 1.324 RESID 6 (A): H 8.292 8.292 8.085 0.207 RESID 7 (T): N 112.380 112.380 114.476 -2.096 RESID 7 (T): HA 4.326 4.326 4.263 0.063 RESID 7 (T): C 174.508 174.508 175.003 -0.495 RESID 7 (T): CA 61.742 61.742 62.242 -0.500 RESID 7 (T): CB 69.804 69.804 69.704 0.100 RESID 7 (T): H 8.009 8.009 7.910 0.099 RESID 8 (M): N 122.058 122.058 121.147 0.911 RESID 8 (M): HA 4.529 4.529 4.220 0.309 RESID 8 (M): C 175.564 175.564 174.534 1.030 RESID 8 (M): CA 55.501 55.501 56.047 -0.546 RESID 8 (M): CB 33.045 33.045 32.053 0.992 RESID 8 (M): H 8.274 8.274 8.407 -0.133 RESID 9 (N): N 120.173 120.173 120.247 -0.074 RESID 9 (N): HA 4.723 4.723 4.932 -0.209 RESID 9 (N): C 174.505 174.505 174.669 -0.164 RESID 9 (N): CA 53.376 53.376 52.340 1.036 RESID 9 (N): CB 38.973 38.973 39.815 -0.842 RESID 9 (N): H 8.463 8.463 8.158 0.305 RESID 10 (V): N 121.649 121.649 125.648 -3.999 RESID 10 (V): HA 4.427 4.427 4.151 0.276 RESID 10 (V): C 174.237 174.237 175.162 -0.925 RESID 10 (V): CA 59.809 59.809 60.190 -0.381 RESID 10 (V): CB 32.642 32.642 33.150 -0.508 RESID 10 (V): H 8.124 8.124 8.544 -0.420 RESID 11 (P): HA 4.411 4.411 4.437 -0.026 RESID 11 (P): C 176.429 176.429 176.014 0.415 RESID 11 (P): CA 63.129 63.129 63.364 -0.235 RESID 11 (P): CB 32.099 32.099 31.914 0.185 RESID 12 (A): N 124.526 124.526 121.439 3.087 RESID 12 (A): HA 4.364 4.364 4.163 0.201 RESID 12 (A): C 177.884 177.884 177.027 0.857 RESID 12 (A): CA 52.258 52.258 52.026 0.232 RESID 12 (A): CB 19.434 19.434 18.093 1.341 RESID 12 (A): H 8.416 8.416 7.586 0.830 RESID 13 (G): N 108.168 108.168 107.502 0.666 RESID 13 (G): C 171.855 171.855 172.536 -0.681 RESID 13 (G): CA 44.542 44.542 44.313 0.229 RESID 13 (G): H 8.207 8.207 8.435 -0.228 RESID 14 (P): HA 4.424 4.424 4.615 -0.191 RESID 14 (P): C 177.176 177.176 175.866 1.310 RESID 14 (P): CA 63.197 63.197 61.906 1.291 RESID 14 (P): CB 32.086 32.086 30.883 1.203 RESID 15 (A): N 124.413 124.413 126.590 -2.177 RESID 15 (A): HA 4.350 4.350 4.444 -0.094 RESID 15 (A): C 178.388 178.388 178.352 0.036 RESID 15 (A): CA 52.684 52.684 51.351 1.333 RESID 15 (A): CB 19.033 19.033 18.100 0.933 RESID 15 (A): H 8.519 8.519 8.053 0.466 RESID 16 (G): N 108.200 108.200 112.766 -4.566 RESID 16 (G): C 174.753 174.753 174.401 0.352 RESID 16 (G): CA 45.374 45.374 45.548 -0.174 RESID 16 (G): H 8.379 8.379 8.269 0.110 RESID 17 (G): N 108.480 108.480 107.809 0.671 RESID 17 (G): C 174.065 174.065 173.895 0.170 RESID 17 (G): CA 45.173 45.173 45.431 -0.258 RESID 17 (G): H 8.248 8.248 7.914 0.334 RESID 18 (Q): N 119.688 119.688 119.423 0.265 RESID 18 (Q): HA 4.340 4.340 4.395 -0.055 RESID 18 (Q): C 175.834 175.834 174.780 1.054 RESID 18 (Q): CA 55.815 55.815 56.247 -0.432 RESID 18 (Q): CB 29.330 29.330 28.728 0.602 RESID 18 (Q): H 8.312 8.312 8.272 0.040 RESID 19 (Q): N 122.017 122.017 117.992 4.025 RESID 19 (Q): HA 4.375 4.375 4.375 -0.000 RESID 19 (Q): C 175.785 175.785 175.084 0.701 RESID 19 (Q): CA 55.805 55.805 56.016 -0.211 RESID 19 (Q): CB 29.620 29.620 30.466 -0.846 RESID 19 (Q): H 8.523 8.523 8.362 0.161 RESID 20 (V): N 122.351 122.351 123.240 -0.889 RESID 20 (V): HA 4.018 4.018 4.263 -0.245 RESID 20 (V): C 175.086 175.086 174.435 0.651 RESID 20 (V): CA 62.307 62.307 61.555 0.752 RESID 20 (V): CB 33.216 33.216 30.583 2.633 RESID 20 (V): H 8.348 8.348 8.165 0.183 RESID 21 (D): N 125.283 125.283 124.175 1.108 RESID 21 (D): HA 4.726 4.726 4.720 0.006 RESID 21 (D): C 177.381 177.381 177.214 0.167 RESID 21 (D): CA 53.302 53.302 53.480 -0.178 RESID 21 (D): CB 40.855 40.855 42.997 -2.142 RESID 21 (D): H 8.544 8.544 7.780 0.764 RESID 22 (L): N 126.531 126.531 125.765 0.766 RESID 22 (L): HA 4.066 4.066 4.083 -0.017 RESID 22 (L): C 178.265 178.265 178.053 0.212 RESID 22 (L): CA 57.590 57.590 58.044 -0.454 RESID 22 (L): CB 42.148 42.148 41.028 1.120 RESID 22 (L): H 8.787 8.787 8.722 0.065 RESID 23 (A): N 120.452 120.452 119.534 0.918 RESID 23 (A): HA 4.194 4.194 4.723 -0.529 RESID 23 (A): C 178.142 178.142 179.316 -1.174 RESID 23 (A): CA 54.124 54.124 54.386 -0.262 RESID 23 (A): CB 18.156 18.156 18.993 -0.837 RESID 23 (A): H 8.513 8.513 7.910 0.603 RESID 24 (S): N 111.063 111.063 113.955 -2.892 RESID 24 (S): HA 4.339 4.339 4.394 -0.055 RESID 24 (S): C 174.286 174.286 175.904 -1.618 RESID 24 (S): CA 60.101 60.101 60.825 -0.724 RESID 24 (S): CB 63.638 63.638 63.800 -0.162 RESID 24 (S): H 7.760 7.760 8.304 -0.544 RESID 25 (V): N 117.027 117.027 121.581 -4.554 RESID 25 (V): HA 4.326 4.326 4.032 0.294 RESID 25 (V): C 175.146 175.146 175.371 -0.225 RESID 25 (V): CA 62.787 62.787 63.452 -0.665 RESID 25 (V): CB 34.183 34.183 33.115 1.068 RESID 25 (V): H 7.313 7.313 7.798 -0.485 RESID 26 (L): N 121.654 121.654 122.408 -0.754 RESID 26 (L): HA 4.463 4.463 4.626 -0.163 RESID 26 (L): C 173.820 173.820 175.487 -1.667 RESID 26 (L): CA 52.806 52.806 53.354 -0.548 RESID 26 (L): CB 39.543 39.543 41.561 -2.018 RESID 26 (L): H 8.334 8.334 8.044 0.290 RESID 27 (T): N 108.991 108.991 114.500 -5.509 RESID 27 (T): HA 4.633 4.633 4.836 -0.203 RESID 27 (T): C 173.967 173.967 174.304 -0.337 RESID 27 (T): CA 59.363 59.363 59.191 0.172 RESID 27 (T): CB 68.558 68.558 68.644 -0.087 RESID 27 (T): H 6.617 6.617 8.241 -1.624 RESID 28 (P): HA 3.716 3.716 3.907 -0.191 RESID 28 (P): C 177.534 177.534 178.444 -0.910 RESID 28 (P): CA 66.107 66.107 65.480 0.627 RESID 28 (P): CB 31.698 31.698 31.103 0.595 RESID 29 (E): N 114.505 114.505 117.147 -2.642 RESID 29 (E): HA 3.848 3.848 4.078 -0.230 RESID 29 (E): C 178.609 178.609 177.725 0.884 RESID 29 (E): CA 59.848 59.848 58.776 1.072 RESID 29 (E): CB 29.137 29.137 28.597 0.540 RESID 29 (E): H 8.330 8.330 8.812 -0.482 RESID 30 (I): N 118.615 118.615 117.737 0.878 RESID 30 (I): HA 3.818 3.818 3.884 -0.066 RESID 30 (I): C 177.209 177.209 176.975 0.234 RESID 30 (I): CA 63.237 63.237 63.352 -0.115 RESID 30 (I): CB 38.696 38.696 38.488 0.208 RESID 30 (I): H 7.257 7.257 7.347 -0.090 RESID 31 (M): N 111.899 111.899 117.557 -5.658 RESID 31 (M): HA 4.534 4.534 4.217 0.317 RESID 31 (M): C 178.584 178.584 177.693 0.891 RESID 31 (M): CA 53.801 53.801 54.678 -0.877 RESID 31 (M): CB 30.620 30.620 31.536 -0.916 RESID 31 (M): H 8.206 8.206 7.564 0.642 RESID 32 (A): N 124.526 124.526 124.245 0.281 RESID 32 (A): HA 4.092 4.092 4.118 -0.026 RESID 32 (A): C 175.174 175.174 176.440 -1.266 RESID 32 (A): CA 57.902 57.902 57.321 0.582 RESID 32 (A): CB 15.909 15.909 16.266 -0.357 RESID 32 (A): H 8.416 8.416 8.587 -0.171 RESID 33 (P): HA 4.293 4.293 4.298 -0.005 RESID 33 (P): C 178.002 178.002 177.205 0.797 RESID 33 (P): CA 65.300 65.300 64.995 0.305 RESID 33 (P): CB 31.202 31.202 31.350 -0.148 RESID 34 (I): N 116.007 116.007 117.720 -1.713 RESID 34 (I): HA 3.098 3.098 3.321 -0.223 RESID 34 (I): C 176.914 176.914 178.017 -1.103 RESID 34 (I): CA 64.231 64.231 64.525 -0.294 RESID 34 (I): CB 38.638 38.638 37.773 0.865 RESID 34 (I): H 6.426 6.426 6.912 -0.486 RESID 35 (L): N 113.851 113.851 119.257 -5.406 RESID 35 (L): HA 3.908 3.908 4.253 -0.345 RESID 35 (L): C 176.865 176.865 177.933 -1.068 RESID 35 (L): CA 56.152 56.152 56.640 -0.488 RESID 35 (L): CB 42.046 42.046 41.288 0.758 RESID 35 (L): H 8.135 8.135 8.502 -0.367 RESID 36 (A): N 115.531 115.531 118.667 -3.136 RESID 36 (A): HA 4.010 4.010 4.421 -0.411 RESID 36 (A): C 176.497 176.497 177.137 -0.640 RESID 36 (A): CA 52.308 52.308 52.535 -0.227 RESID 36 (A): CB 19.114 19.114 19.336 -0.222 RESID 36 (A): H 7.340 7.340 7.364 -0.024 RESID 37 (N): N 119.135 119.135 118.146 0.989 RESID 37 (N): HA 4.594 4.594 4.804 -0.210 RESID 37 (N): C 175.613 175.613 175.822 -0.209 RESID 37 (N): CA 54.564 54.564 52.065 2.499 RESID 37 (N): CB 40.740 40.740 39.629 1.111 RESID 37 (N): H 7.208 7.208 7.643 -0.435 RESID 38 (A): N 130.194 130.194 129.763 0.431 RESID 38 (A): HA 3.989 3.989 4.023 -0.034 RESID 38 (A): C 179.714 179.714 178.641 1.073 RESID 38 (A): CA 55.721 55.721 54.933 0.788 RESID 38 (A): CB 18.879 18.879 18.731 0.148 RESID 38 (A): H 9.169 9.169 8.916 0.253 RESID 39 (D): N 118.429 118.429 118.299 0.130 RESID 39 (D): HA 4.529 4.529 4.461 0.068 RESID 39 (D): C 179.223 179.223 178.143 1.080 RESID 39 (D): CA 57.618 57.618 57.113 0.505 RESID 39 (D): CB 40.536 40.536 40.917 -0.381 RESID 39 (D): H 7.875 7.875 7.998 -0.123 RESID 40 (V): N 122.487 122.487 116.677 5.810 RESID 40 (V): HA 3.400 3.400 3.868 -0.468 RESID 40 (V): C 178.560 178.560 177.637 0.923 RESID 40 (V): CA 67.110 67.110 65.840 1.270 RESID 40 (V): CB 31.550 31.550 31.294 0.256 RESID 40 (V): H 8.553 8.553 7.602 0.951 RESID 41 (Q): N 117.346 117.346 120.430 -3.084 RESID 41 (Q): HA 3.679 3.679 3.972 -0.293 RESID 41 (Q): C 178.609 178.609 178.304 0.305 RESID 41 (Q): CA 61.220 61.220 59.283 1.937 RESID 41 (Q): CB 26.851 26.851 28.314 -1.463 RESID 41 (Q): H 8.682 8.682 7.811 0.871 RESID 42 (E): N 117.437 117.437 120.582 -3.145 RESID 42 (E): HA 4.058 4.058 4.095 -0.037 RESID 42 (E): C 178.683 178.683 178.331 0.352 RESID 42 (E): CA 59.653 59.653 59.299 0.354 RESID 42 (E): CB 29.668 29.668 29.415 0.253 RESID 42 (E): H 7.746 7.746 8.243 -0.497 RESID 43 (R): N 115.123 115.123 115.646 -0.523 RESID 43 (R): HA 4.226 4.226 4.207 0.019 RESID 43 (R): C 176.890 176.890 177.518 -0.628 RESID 43 (R): CA 56.570 56.570 57.542 -0.972 RESID 43 (R): CB 30.047 30.047 30.277 -0.230 RESID 43 (R): H 7.431 7.431 7.618 -0.187 RESID 44 (L): N 117.235 117.235 119.044 -1.809 RESID 44 (L): HA 4.442 4.442 4.404 0.038 RESID 44 (L): C 177.528 177.528 178.903 -1.375 RESID 44 (L): CA 56.133 56.133 55.906 0.227 RESID 44 (L): CB 41.713 41.713 41.912 -0.199 RESID 44 (L): H 7.838 7.838 7.651 0.187 RESID 45 (L): N 118.929 118.929 121.518 -2.589 RESID 45 (L): HA 4.111 4.111 4.061 0.050 RESID 45 (L): C 175.956 175.956 176.884 -0.928 RESID 45 (L): CA 59.561 59.561 60.218 -0.657 RESID 45 (L): CB 40.081 40.081 39.006 1.075 RESID 45 (L): H 7.371 7.371 8.191 -0.820 RESID 46 (P): HA 4.218 4.218 4.141 0.077 RESID 46 (P): C 176.530 176.530 176.765 -0.235 RESID 46 (P): CA 65.055 65.055 64.907 0.148 RESID 46 (P): CB 30.885 30.885 31.029 -0.143 RESID 47 (Y): N 114.451 114.451 113.621 0.830 RESID 47 (Y): HA 4.403 4.403 4.660 -0.257 RESID 47 (Y): C 174.974 174.974 175.464 -0.490 RESID 47 (Y): CA 57.284 57.284 57.076 0.208 RESID 47 (Y): CB 38.288 38.288 39.247 -0.959 RESID 47 (Y): H 7.901 7.901 7.716 0.185 RESID 48 (L): N 124.290 124.290 124.621 -0.331 RESID 48 (L): HA 4.643 4.643 4.296 0.347 RESID 48 (L): C 175.097 175.097 175.107 -0.010 RESID 48 (L): CA 53.350 53.350 53.751 -0.401 RESID 48 (L): CB 43.576 43.576 42.692 0.884 RESID 48 (L): H 7.524 7.524 7.137 0.387 RESID 49 (P): HA 4.412 4.412 4.512 -0.100 RESID 49 (P): C 176.351 176.351 176.373 -0.022 RESID 49 (P): CA 62.669 62.669 63.001 -0.332 RESID 49 (P): CB 32.153 32.153 32.050 0.103 RESID 50 (S): N 115.906 115.906 120.017 -4.111 RESID 50 (S): HA 4.200 4.200 4.181 0.019 RESID 50 (S): C 176.030 176.030 175.998 0.032 RESID 50 (S): CA 59.744 59.744 60.561 -0.817 RESID 50 (S): CB 63.201 63.201 62.406 0.795 RESID 50 (S): H 8.388 8.388 8.633 -0.245 RESID 51 (G): N 113.882 113.882 114.400 -0.518 RESID 51 (G): C 174.139 174.139 174.279 -0.140 RESID 51 (G): CA 45.354 45.354 45.022 0.332 RESID 51 (G): H 8.752 8.752 8.534 0.218 RESID 52 (E): N 119.796 119.796 119.742 0.054 RESID 52 (E): HA 4.580 4.580 4.589 -0.009 RESID 52 (E): C 175.171 175.171 175.062 0.109 RESID 52 (E): CA 55.387 55.387 55.627 -0.240 RESID 52 (E): CB 31.070 31.070 31.466 -0.396 RESID 52 (E): H 7.778 7.778 8.054 -0.276 RESID 53 (S): N 114.056 114.056 114.135 -0.079 RESID 53 (S): HA 4.690 4.690 4.687 0.003 RESID 53 (S): C 173.451 173.451 173.171 0.280 RESID 53 (S): CA 57.553 57.553 58.106 -0.553 RESID 53 (S): CB 65.558 65.558 65.086 0.472 RESID 53 (S): H 8.476 8.476 8.487 -0.011 RESID 54 (L): N 123.576 123.576 124.474 -0.898 RESID 54 (L): HA 4.688 4.688 4.677 0.011 RESID 54 (L): C 174.999 174.999 174.705 0.294 RESID 54 (L): CA 52.525 52.525 52.484 0.041 RESID 54 (L): CB 42.576 42.576 41.751 0.825 RESID 54 (L): H 8.640 8.640 8.316 0.324 RESID 55 (P): HA 4.516 4.516 4.445 0.071 RESID 55 (P): C 175.771 175.771 177.301 -1.530 RESID 55 (P): CA 62.600 62.600 62.720 -0.120 RESID 55 (P): CB 32.288 32.288 32.360 -0.072 RESID 56 (Q): N 117.006 117.006 120.966 -3.960 RESID 56 (Q): HA 4.459 4.459 4.199 0.260 RESID 56 (Q): C 176.325 176.325 176.794 -0.469 RESID 56 (Q): CA 56.637 56.637 58.324 -1.687 RESID 56 (Q): CB 31.129 31.129 28.851 2.278 RESID 56 (Q): H 8.720 8.720 8.678 0.042 RESID 57 (T): N 107.255 107.255 108.283 -1.028 RESID 57 (T): HA 4.735 4.735 4.528 0.207 RESID 57 (T): C 174.409 174.409 175.542 -1.133 RESID 57 (T): CA 59.681 59.681 59.444 0.237 RESID 57 (T): CB 72.075 72.075 70.905 1.170 RESID 57 (T): H 7.515 7.515 7.783 -0.268 RESID 58 (A): N 125.331 125.331 125.933 -0.602 RESID 58 (A): HA 3.951 3.951 3.963 -0.012 RESID 58 (A): C 179.346 179.346 179.332 0.014 RESID 58 (A): CA 54.853 54.853 55.027 -0.174 RESID 58 (A): CB 17.836 17.836 18.017 -0.181 RESID 58 (A): H 8.976 8.976 8.956 0.020 RESID 59 (D): N 116.879 116.879 118.818 -1.939 RESID 59 (D): HA 4.315 4.315 4.277 0.038 RESID 59 (D): C 177.921 177.921 178.991 -1.070 RESID 59 (D): CA 57.133 57.133 58.101 -0.968 RESID 59 (D): CB 41.049 41.049 40.389 0.660 RESID 59 (D): H 8.484 8.484 8.675 -0.191 RESID 60 (E): N 118.157 118.157 118.902 -0.745 RESID 60 (E): HA 4.146 4.146 4.214 -0.068 RESID 60 (E): C 179.567 179.567 178.875 0.692 RESID 60 (E): CA 58.737 58.737 58.805 -0.068 RESID 60 (E): CB 30.733 30.733 29.616 1.117 RESID 60 (E): H 7.737 7.737 7.572 0.165 RESID 61 (I): N 120.988 120.988 120.985 0.003 RESID 61 (I): HA 3.654 3.654 3.628 0.026 RESID 61 (I): C 175.907 175.907 178.067 -2.160 RESID 61 (I): CA 64.350 64.350 65.987 -1.637 RESID 61 (I): CB 37.263 37.263 37.707 -0.444 RESID 61 (I): H 7.948 7.948 8.460 -0.512 RESID 62 (Q): N 116.321 116.321 116.880 -0.559 RESID 62 (Q): HA 3.886 3.886 4.081 -0.195 RESID 62 (Q): C 177.135 177.135 177.507 -0.372 RESID 62 (Q): CA 58.441 58.441 57.983 0.458 RESID 62 (Q): CB 29.241 29.241 28.225 1.016 RESID 62 (Q): H 8.062 8.062 8.533 -0.471 RESID 63 (N): N 113.530 113.530 115.990 -2.460 RESID 63 (N): HA 4.837 4.837 4.662 0.175 RESID 63 (N): C 176.423 176.423 176.781 -0.358 RESID 63 (N): CA 54.726 54.726 55.046 -0.320 RESID 63 (N): CB 40.231 40.231 38.821 1.410 RESID 63 (N): H 8.157 8.157 7.430 0.727 RESID 64 (T): N 112.828 112.828 115.575 -2.747 RESID 64 (T): HA 4.468 4.468 4.334 0.134 RESID 64 (T): C 174.900 174.900 174.412 0.488 RESID 64 (T): CA 63.656 63.656 65.085 -1.429 RESID 64 (T): CB 70.069 70.069 69.881 0.188 RESID 64 (T): H 8.052 8.052 8.098 -0.046 RESID 65 (L): N 121.163 121.163 122.992 -1.829 RESID 65 (L): HA 4.452 4.452 4.790 -0.338 RESID 65 (L): C 177.970 177.970 175.788 2.182 RESID 65 (L): CA 55.758 55.758 54.003 1.755 RESID 65 (L): CB 41.971 41.971 41.019 0.952 RESID 65 (L): H 7.658 7.658 8.037 -0.379 RESID 68 (P): HA 4.271 4.271 4.494 -0.223 RESID 68 (P): C 179.697 179.697 178.525 1.172 RESID 68 (P): CA 65.786 65.786 65.182 0.604 RESID 68 (P): CB 31.335 31.335 31.910 -0.575 RESID 69 (Q): N 117.154 117.154 116.775 0.379 RESID 69 (Q): HA 4.195 4.195 4.150 0.045 RESID 69 (Q): C 179.121 179.121 177.846 1.275 RESID 69 (Q): CA 58.598 58.598 58.967 -0.368 RESID 69 (Q): CB 29.159 29.159 28.149 1.010 RESID 69 (Q): H 7.567 7.567 8.303 -0.736 RESID 70 (F): N 123.399 123.399 120.479 2.920 RESID 70 (F): HA 4.164 4.164 4.180 -0.016 RESID 70 (F): C 176.816 176.816 176.765 0.051 RESID 70 (F): CA 61.873 61.873 61.399 0.474 RESID 70 (F): CB 38.765 38.765 39.113 -0.348 RESID 70 (F): H 8.952 8.952 8.905 0.047 RESID 71 (Q): N 117.543 117.543 117.441 0.102 RESID 71 (Q): HA 3.708 3.708 3.707 0.001 RESID 71 (Q): C 179.444 179.444 178.356 1.088 RESID 71 (Q): CA 59.289 59.289 58.838 0.451 RESID 71 (Q): CB 27.736 27.736 28.452 -0.716 RESID 71 (Q): H 8.548 8.548 7.802 0.746 RESID 72 (Q): N 119.855 119.855 119.787 0.068 RESID 72 (Q): HA 4.146 4.146 4.031 0.115 RESID 72 (Q): C 178.830 178.830 178.304 0.526 RESID 72 (Q): CA 59.117 59.117 58.716 0.401 RESID 72 (Q): CB 28.608 28.608 28.610 -0.003 RESID 72 (Q): H 7.924 7.924 7.800 0.124 RESID 73 (A): N 124.052 124.052 122.280 1.772 RESID 73 (A): HA 4.152 4.152 4.167 -0.015 RESID 73 (A): C 179.616 179.616 179.627 -0.011 RESID 73 (A): CA 55.371 55.371 54.712 0.658 RESID 73 (A): CB 16.831 16.831 18.586 -1.755 RESID 73 (A): H 7.947 7.947 8.079 -0.132 RESID 74 (L): N 117.950 117.950 118.750 -0.800 RESID 74 (L): HA 3.833 3.833 4.052 -0.219 RESID 74 (L): C 179.739 179.739 178.591 1.148 RESID 74 (L): CA 57.329 57.329 56.000 1.329 RESID 74 (L): CB 41.286 41.286 41.200 0.086 RESID 74 (L): H 8.414 8.414 8.271 0.143 RESID 75 (G): N 108.874 108.874 107.592 1.282 RESID 75 (G): C 176.939 176.939 175.684 1.255 RESID 75 (G): CA 47.108 47.108 47.406 -0.298 RESID 75 (G): H 8.131 8.131 7.948 0.183 RESID 76 (M): N 122.549 122.549 120.068 2.481 RESID 76 (M): HA 4.009 4.009 4.214 -0.205 RESID 76 (M): C 176.890 176.890 177.524 -0.634 RESID 76 (M): CA 59.240 59.240 58.597 0.643 RESID 76 (M): CB 33.773 33.773 32.199 1.574 RESID 76 (M): H 7.785 7.785 7.568 0.217 RESID 77 (F): N 118.831 118.831 121.906 -3.075 RESID 77 (F): HA 3.748 3.748 4.031 -0.283 RESID 77 (F): C 175.883 175.883 177.209 -1.326 RESID 77 (F): CA 61.756 61.756 61.897 -0.141 RESID 77 (F): CB 39.119 39.119 39.129 -0.010 RESID 77 (F): H 8.415 8.415 7.724 0.691 RESID 78 (S): N 114.446 114.446 115.277 -0.831 RESID 78 (S): HA 3.607 3.607 3.972 -0.365 RESID 78 (S): C 175.637 175.637 176.466 -0.829 RESID 78 (S): CA 61.685 61.685 61.994 -0.309 RESID 78 (S): CB 62.908 62.908 62.908 -0.000 RESID 78 (S): H 8.789 8.789 8.513 0.276 RESID 79 (A): N 123.856 123.856 123.106 0.750 RESID 79 (A): HA 3.880 3.880 3.838 0.042 RESID 79 (A): C 180.082 180.082 178.913 1.169 RESID 79 (A): CA 54.847 54.847 54.704 0.143 RESID 79 (A): CB 17.305 17.305 17.705 -0.400 RESID 79 (A): H 7.339 7.339 8.001 -0.662 RESID 80 (A): N 120.779 120.779 121.025 -0.246 RESID 80 (A): HA 3.889 3.889 3.784 0.105 RESID 80 (A): C 180.696 180.696 179.282 1.414 RESID 80 (A): CA 54.375 54.375 54.234 0.141 RESID 80 (A): CB 18.152 18.152 18.238 -0.086 RESID 80 (A): H 7.615 7.615 7.577 0.038 RESID 81 (L): N 122.379 122.379 119.989 2.390 RESID 81 (L): HA 3.652 3.652 3.703 -0.051 RESID 81 (L): C 180.942 180.942 178.998 1.944 RESID 81 (L): CA 57.263 57.263 57.382 -0.119 RESID 81 (L): CB 41.313 41.313 41.645 -0.332 RESID 81 (L): H 8.774 8.774 7.838 0.936 RESID 82 (A): N 122.212 122.212 120.750 1.462 RESID 82 (A): HA 4.329 4.329 4.133 0.196 RESID 82 (A): C 178.044 178.044 179.953 -1.909 RESID 82 (A): CA 54.089 54.089 54.528 -0.439 RESID 82 (A): CB 18.152 18.152 18.225 -0.073 RESID 82 (A): H 8.244 8.244 8.401 -0.157 RESID 83 (S): N 110.518 110.518 112.771 -2.253 RESID 83 (S): HA 4.447 4.447 4.200 0.247 RESID 83 (S): C 175.760 175.760 175.537 0.223 RESID 83 (S): CA 59.827 59.827 60.773 -0.946 RESID 83 (S): CB 64.836 64.836 63.599 1.238 RESID 83 (S): H 7.375 7.375 8.036 -0.661 RESID 84 (G): N 109.085 109.085 107.444 1.641 RESID 84 (G): C 176.374 176.374 176.350 0.024 RESID 84 (G): CA 46.059 46.059 45.688 0.371 RESID 84 (G): H 7.820 7.820 7.882 -0.062 RESID 85 (Q): N 116.221 116.221 120.870 -4.649 RESID 85 (Q): HA 4.237 4.237 4.153 0.084 RESID 85 (Q): C 176.693 176.693 176.891 -0.198 RESID 85 (Q): CA 57.123 57.123 58.065 -0.942 RESID 85 (Q): CB 29.627 29.627 28.701 0.926 RESID 85 (Q): H 7.879 7.879 7.950 -0.071 RESID 86 (L): N 114.634 114.634 118.723 -4.089 RESID 86 (L): HA 4.436 4.436 4.413 0.023 RESID 86 (L): C 177.855 177.855 177.225 0.630 RESID 86 (L): CA 54.567 54.567 53.695 0.872 RESID 86 (L): CB 42.206 42.206 41.972 0.234 RESID 86 (L): H 8.193 8.193 7.481 0.712 RESID 87 (G): N 107.332 107.332 108.994 -1.662 RESID 87 (G): C 173.746 173.746 173.752 -0.006 RESID 87 (G): CA 49.321 49.321 47.830 1.491 RESID 87 (G): H 7.674 7.674 7.828 -0.154 RESID 88 (P): HA 4.450 4.450 4.278 0.172 RESID 88 (P): C 177.801 177.801 177.964 -0.163 RESID 88 (P): CA 64.842 64.842 65.138 -0.296 RESID 88 (P): CB 32.188 32.188 31.051 1.137 RESID 89 (L): N 114.355 114.355 115.833 -1.478 RESID 89 (L): HA 4.392 4.392 4.126 0.266 RESID 89 (L): C 178.461 178.461 178.521 -0.060 RESID 89 (L): CA 55.564 55.564 56.852 -1.288 RESID 89 (L): CB 42.794 42.794 40.914 1.880 RESID 89 (L): H 7.515 7.515 7.980 -0.465 RESID 90 (M): N 114.141 114.141 116.320 -2.179 RESID 90 (M): HA 4.957 4.957 4.763 0.194 RESID 90 (M): C 177.381 177.381 178.231 -0.850 RESID 90 (M): CA 55.778 55.778 56.210 -0.432 RESID 90 (M): CB 31.794 31.794 31.208 0.586 RESID 90 (M): H 7.795 7.795 8.157 -0.362 RESID 91 (C): N 116.330 116.330 116.785 -0.455 RESID 91 (C): HA 4.422 4.422 4.218 0.204 RESID 91 (C): C 175.932 175.932 175.861 0.071 RESID 91 (C): CA 60.075 60.075 61.525 -1.450 RESID 91 (C): CB 27.156 27.156 27.759 -0.603 RESID 91 (C): H 8.027 8.027 7.651 0.376 RESID 92 (Q): N 118.006 118.006 119.465 -1.459 RESID 92 (Q): HA 4.364 4.364 4.076 0.288 RESID 92 (Q): C 175.932 175.932 176.722 -0.790 RESID 92 (Q): CA 56.673 56.673 57.683 -1.010 RESID 92 (Q): CB 28.813 28.813 27.848 0.965 RESID 92 (Q): H 7.385 7.385 7.450 -0.065 RESID 93 (F): N 116.985 116.985 119.442 -2.457 RESID 93 (F): HA 4.837 4.837 4.679 0.158 RESID 93 (F): C 175.465 175.465 176.467 -1.002 RESID 93 (F): CA 58.373 58.373 57.911 0.462 RESID 93 (F): CB 40.326 40.326 39.013 1.313 RESID 93 (F): H 7.549 7.549 7.433 0.116 RESID 94 (G): N 110.198 110.198 107.585 2.613 RESID 94 (G): C 174.728 174.728 173.943 0.785 RESID 94 (G): CA 46.713 46.713 45.193 1.520 RESID 94 (G): H 8.394 8.394 7.465 0.929 RESID 95 (L): N 118.734 118.734 121.468 -2.734 RESID 95 (L): HA 4.481 4.481 4.556 -0.075 RESID 95 (L): C 173.992 173.992 175.274 -1.282 RESID 95 (L): CA 53.115 53.115 53.139 -0.024 RESID 95 (L): CB 40.183 40.183 42.267 -2.084 RESID 95 (L): H 8.007 8.007 7.617 0.390 RESID 96 (P): HA 4.501 4.501 4.288 0.213 RESID 96 (P): C 177.779 177.779 177.563 0.216 RESID 96 (P): CA 62.721 62.721 63.316 -0.595 RESID 96 (P): CB 32.309 32.309 32.137 0.172 RESID 97 (A): N 128.262 128.262 127.578 0.684 RESID 97 (A): HA 4.014 4.014 3.977 0.037 RESID 97 (A): C 180.402 180.402 179.222 1.180 RESID 97 (A): CA 55.863 55.863 54.982 0.881 RESID 97 (A): CB 18.112 18.112 18.822 -0.710 RESID 97 (A): H 9.103 9.103 8.843 0.260 RESID 98 (E): N 116.009 116.009 118.608 -2.599 RESID 98 (E): HA 4.074 4.074 4.079 -0.005 RESID 98 (E): C 179.861 179.861 178.293 1.568 RESID 98 (E): CA 59.867 59.867 59.170 0.697 RESID 98 (E): CB 29.281 29.281 28.919 0.362 RESID 98 (E): H 9.711 9.711 8.523 1.188 RESID 99 (A): N 121.813 121.813 122.696 -0.883 RESID 99 (A): HA 4.001 4.001 4.153 -0.152 RESID 99 (A): C 178.535 178.535 179.700 -1.165 RESID 99 (A): CA 54.696 54.696 54.905 -0.209 RESID 99 (A): CB 18.322 18.322 18.161 0.161 RESID 99 (A): H 7.652 7.652 7.208 0.444 RESID 100 (V): N 120.280 120.280 119.455 0.825 RESID 100 (V): HA 3.396 3.396 3.848 -0.452 RESID 100 (V): C 178.363 178.363 177.555 0.808 RESID 100 (V): CA 67.552 67.552 66.100 1.452 RESID 100 (V): CB 31.645 31.645 32.015 -0.370 RESID 100 (V): H 7.575 7.575 8.665 -1.090 RESID 101 (E): N 119.439 119.439 120.519 -1.080 RESID 101 (E): HA 4.195 4.195 3.998 0.197 RESID 101 (E): C 178.953 178.953 178.585 0.368 RESID 101 (E): CA 59.366 59.366 59.549 -0.183 RESID 101 (E): CB 29.160 29.160 29.281 -0.121 RESID 101 (E): H 8.321 8.321 8.129 0.192 RESID 102 (A): N 120.423 120.423 121.522 -1.099 RESID 102 (A): HA 4.245 4.245 4.110 0.135 RESID 102 (A): C 180.156 180.156 179.758 0.398 RESID 102 (A): CA 55.210 55.210 55.079 0.131 RESID 102 (A): CB 18.152 18.152 18.166 -0.014 RESID 102 (A): H 7.558 7.558 7.825 -0.267 RESID 103 (A): N 119.493 119.493 120.828 -1.335 RESID 103 (A): HA 3.903 3.903 3.873 0.030 RESID 103 (A): C 180.328 180.328 179.397 0.931 RESID 103 (A): CA 54.802 54.802 55.173 -0.371 RESID 103 (A): CB 18.123 18.123 18.213 -0.090 RESID 103 (A): H 8.425 8.425 8.600 -0.175 RESID 104 (N): N 119.350 119.350 115.007 4.343 RESID 104 (N): HA 4.583 4.583 4.521 0.062 RESID 104 (N): C 176.792 176.792 177.105 -0.313 RESID 104 (N): CA 56.005 56.005 55.482 0.523 RESID 104 (N): CB 38.334 38.334 38.886 -0.552 RESID 104 (N): H 8.401 8.401 7.934 0.467 RESID 105 (K): N 117.002 117.002 118.135 -1.133 RESID 105 (K): HA 4.360 4.360 4.254 0.106 RESID 105 (K): C 176.718 176.718 177.446 -0.728 RESID 105 (K): CA 56.252 56.252 55.896 0.356 RESID 105 (K): CB 33.310 33.310 32.467 0.843 RESID 105 (K): H 7.657 7.657 8.051 -0.394 RESID 106 (G): N 108.960 108.960 109.129 -0.169 RESID 106 (G): C 173.034 173.034 173.654 -0.620 RESID 106 (G): CA 46.114 46.114 45.030 1.084 RESID 106 (G): H 7.737 7.737 7.893 -0.156 RESID 107 (D): N 118.849 118.849 121.019 -2.170 RESID 107 (D): HA 4.749 4.749 5.013 -0.264 RESID 107 (D): C 175.318 175.318 176.367 -1.049 RESID 107 (D): CA 52.259 52.259 52.413 -0.153 RESID 107 (D): CB 42.032 42.032 41.410 0.622 RESID 107 (D): H 7.790 7.790 8.325 -0.535 RESID 108 (V): N 125.282 125.282 122.367 2.915 RESID 108 (V): HA 3.483 3.483 3.968 -0.485 RESID 108 (V): C 177.209 177.209 177.337 -0.128 RESID 108 (V): CA 66.569 66.569 65.796 0.773 RESID 108 (V): CB 32.054 32.054 31.632 0.422 RESID 108 (V): H 8.404 8.404 8.515 -0.111 RESID 109 (E): N 120.548 120.548 121.981 -1.433 RESID 109 (E): HA 4.000 4.000 4.089 -0.089 RESID 109 (E): C 179.149 179.149 178.914 0.235 RESID 109 (E): CA 60.077 60.077 59.663 0.415 RESID 109 (E): CB 29.180 29.180 29.247 -0.067 RESID 109 (E): H 8.308 8.308 8.056 0.252 RESID 110 (A): N 121.703 121.703 122.741 -1.038 RESID 110 (A): HA 4.088 4.088 4.142 -0.054 RESID 110 (A): C 180.402 180.402 179.376 1.026 RESID 110 (A): CA 54.343 54.343 55.096 -0.753 RESID 110 (A): CB 18.192 18.192 18.306 -0.115 RESID 110 (A): H 8.186 8.186 9.065 -0.879 RESID 111 (F): N 122.282 122.282 120.208 2.074 RESID 111 (F): HA 3.808 3.808 4.078 -0.270 RESID 111 (F): C 175.613 175.613 176.831 -1.218 RESID 111 (F): CA 62.696 62.696 61.518 1.178 RESID 111 (F): CB 39.629 39.629 39.213 0.416 RESID 111 (F): H 8.368 8.368 8.053 0.315 RESID 112 (A): N 120.772 120.772 121.679 -0.907 RESID 112 (A): HA 3.758 3.758 3.859 -0.101 RESID 112 (A): C 179.297 179.297 179.101 0.196 RESID 112 (A): CA 55.634 55.634 55.761 -0.127 RESID 112 (A): CB 18.156 18.156 18.134 0.022 RESID 112 (A): H 8.527 8.527 8.412 0.115 RESID 113 (K): N 116.702 116.702 118.947 -2.245 RESID 113 (K): HA 3.955 3.955 4.013 -0.058 RESID 113 (K): C 178.830 178.830 178.611 0.219 RESID 113 (K): CA 59.289 59.289 59.173 0.116 RESID 113 (K): CB 32.260 32.260 32.618 -0.358 RESID 113 (K): H 8.104 8.104 8.101 0.003 RESID 114 (A): N 120.004 120.004 121.487 -1.483 RESID 114 (A): HA 4.100 4.100 4.015 0.085 RESID 114 (A): C 179.714 179.714 179.476 0.238 RESID 114 (A): CA 54.038 54.038 54.994 -0.956 RESID 114 (A): CB 18.533 18.533 18.331 0.202 RESID 114 (A): H 7.846 7.846 8.260 -0.414 RESID 115 (M): N 114.796 114.796 118.668 -3.872 RESID 115 (M): HA 4.413 4.413 3.924 0.489 RESID 115 (M): C 178.093 178.093 178.292 -0.199 RESID 115 (M): CA 54.660 54.660 57.813 -3.153 RESID 115 (M): CB 29.704 29.704 31.791 -2.087 RESID 115 (M): H 7.505 7.505 8.265 -0.760 RESID 116 (Q): N 120.694 120.694 117.500 3.194 RESID 116 (Q): HA 4.112 4.112 4.044 0.068 RESID 116 (Q): C 176.939 176.939 178.227 -1.288 RESID 116 (Q): CA 57.802 57.802 58.101 -0.299 RESID 116 (Q): CB 29.204 29.204 28.091 1.113 RESID 116 (Q): H 7.888 7.888 7.817 0.071 RESID 117 (N): N 117.693 117.693 117.612 0.081 RESID 117 (N): HA 4.647 4.647 4.518 0.129 RESID 117 (N): C 175.367 175.367 176.924 -1.557 RESID 117 (N): CA 53.878 53.878 55.345 -1.467 RESID 117 (N): CB 38.624 38.624 38.919 -0.295 RESID 117 (N): H 8.235 8.235 8.178 0.057 RESID 118 (N): N 118.439 118.439 116.770 1.669 RESID 118 (N): HA 4.716 4.716 4.696 0.020 RESID 118 (N): C 174.385 174.385 174.887 -0.502 RESID 118 (N): CA 53.760 53.760 54.500 -0.740 RESID 118 (N): CB 39.669 39.669 39.625 0.044 RESID 118 (N): H 7.934 7.934 7.783 0.151 RESID 119 (A): N 123.366 123.366 119.993 3.373 RESID 119 (A): HA 4.324 4.324 4.018 0.306 RESID 119 (A): C 177.234 177.234 176.496 0.738 RESID 119 (A): CA 52.573 52.573 52.765 -0.192 RESID 119 (A): CB 19.199 19.199 17.132 2.067 RESID 119 (A): H 7.889 7.889 8.148 -0.259 RESID 120 (K): N 121.786 121.786 115.943 5.843 RESID 120 (K): HA 4.600 4.600 4.027 0.573 RESID 120 (K): C 174.483 174.483 174.841 -0.358 RESID 120 (K): CA 54.155 54.155 56.242 -2.087 RESID 120 (K): CB 32.545 32.545 30.256 2.289 RESID 120 (K): H 8.212 8.212 7.881 0.331 RESID 121 (P): HA 4.423 4.423 4.243 0.180 RESID 121 (P): C 176.976 176.976 177.962 -0.986 RESID 121 (P): CA 63.133 63.133 63.688 -0.555 RESID 121 (P): CB 32.061 32.061 32.519 -0.458 RESID 122 (E): N 121.477 121.477 113.489 7.988 RESID 122 (E): HA 4.250 4.250 3.852 0.398 RESID 122 (E): C 176.423 176.423 176.419 0.004 RESID 122 (E): CA 56.702 56.702 58.706 -2.005 RESID 122 (E): CB 30.255 30.255 28.005 2.250 RESID 122 (E): H 8.624 8.624 8.790 -0.166 RESID 123 (Q): N 122.463 122.463 122.342 0.121 RESID 123 (Q): HA 4.360 4.360 4.523 -0.163 RESID 123 (Q): C 175.637 175.637 174.887 0.750 RESID 123 (Q): CA 55.728 55.728 55.049 0.679 RESID 123 (Q): CB 29.638 29.638 28.840 0.798 RESID 123 (Q): H 8.476 8.476 8.153 0.323 RESID 124 (K): N 123.793 123.793 124.393 -0.600 RESID 124 (K): HA 4.355 4.355 4.531 -0.176 RESID 124 (K): C 176.497 176.497 175.578 0.919 RESID 124 (K): CA 56.221 56.221 55.966 0.255 RESID 124 (K): CB 33.133 33.133 32.888 0.245 RESID 124 (K): H 8.484 8.484 8.672 -0.188 RESID 125 (E): N 122.779 122.779 120.100 2.679 RESID 125 (E): HA 4.270 4.270 4.240 0.030 RESID 125 (E): C 176.963 176.963 176.694 0.269 RESID 125 (E): CA 56.769 56.769 56.426 0.343 RESID 125 (E): CB 30.225 30.225 29.743 0.482 RESID 125 (E): H 8.588 8.588 9.007 -0.419 RESID 126 (G): N 110.231 110.231 107.038 3.193 RESID 126 (G): C 173.844 173.844 174.099 -0.255 RESID 126 (G): CA 45.272 45.272 44.602 0.670 RESID 126 (G): H 8.502 8.502 8.125 0.377 RESID 127 (D): N 120.753 120.753 120.361 0.392 RESID 127 (D): HA 4.692 4.692 4.507 0.185 RESID 127 (D): C 176.718 176.718 175.040 1.678 RESID 127 (D): CA 54.349 54.349 54.365 -0.017 RESID 127 (D): CB 41.333 41.333 41.591 -0.258 RESID 127 (D): H 8.285 8.285 8.012 0.273 RESID 128 (T): N 114.639 114.639 121.020 -6.381 RESID 128 (T): HA 4.312 4.312 4.352 -0.040 RESID 128 (T): C 174.704 174.704 174.170 0.534 RESID 128 (T): CA 62.087 62.087 62.724 -0.637 RESID 128 (T): CB 69.695 69.695 68.103 1.592 RESID 128 (T): H 8.192 8.192 8.494 -0.302 RESID 129 (K): N 123.646 123.646 122.826 0.820 RESID 129 (K): HA 4.358 4.358 4.330 0.028 RESID 129 (K): C 176.251 176.251 176.078 0.173 RESID 129 (K): CA 56.548 56.548 56.422 0.126 RESID 129 (K): CB 32.900 32.900 32.789 0.111 RESID 129 (K): H 8.363 8.363 7.799 0.564 RESID 130 (D): N 121.474 121.474 121.898 -0.424 RESID 130 (D): HA 4.572 4.572 4.574 -0.002 RESID 130 (D): C 175.910 175.910 175.583 0.327 RESID 130 (D): CA 54.343 54.343 54.805 -0.462 RESID 130 (D): CB 41.276 41.276 40.282 0.994 RESID 130 (D): H 8.368 8.368 8.113 0.255 RESID 131 (K): N 121.960 121.960 122.824 -0.864 RESID 131 (K): HA 4.309 4.309 4.485 -0.176 RESID 131 (K): C 176.423 176.423 175.852 0.571 RESID 131 (K): CA 56.267 56.267 56.198 0.069 RESID 131 (K): CB 33.002 33.002 33.965 -0.963 RESID 131 (K): H 8.180 8.180 8.212 -0.032 RESID 132 (K): N 123.479 123.479 119.843 3.636 RESID 132 (K): HA 4.347 4.347 4.384 -0.037 RESID 132 (K): C 176.399 176.399 175.714 0.685 RESID 132 (K): CA 56.221 56.221 56.972 -0.751 RESID 132 (K): CB 32.979 32.979 33.235 -0.256 RESID 132 (K): H 8.473 8.473 7.654 0.819 RESID 133 (D): N 121.882 121.882 120.100 1.782 RESID 133 (D): HA 4.597 4.597 4.369 0.228 RESID 133 (D): C 176.234 176.234 174.989 1.245 RESID 133 (D): CA 54.766 54.766 55.243 -0.477 RESID 133 (D): CB 41.095 41.095 40.047 1.048 RESID 133 (D): H 8.434 8.434 8.547 -0.113 RESID 134 (E): N 120.653 120.653 120.454 0.199 RESID 134 (E): HA 4.304 4.304 4.535 -0.231 RESID 134 (E): C 176.448 176.448 175.336 1.112 RESID 134 (E): CA 56.717 56.717 55.678 1.039 RESID 134 (E): CB 30.281 30.281 29.978 0.303 RESID 134 (E): H 8.371 8.371 8.336 0.035 RESID 135 (E): N 121.474 121.474 122.290 -0.816 RESID 135 (E): HA 4.309 4.309 4.296 0.013 RESID 135 (E): C 176.521 176.521 176.070 0.451 RESID 135 (E): CA 56.648 56.648 56.359 0.289 RESID 135 (E): CB 30.298 30.298 29.286 1.012 RESID 135 (E): H 8.381 8.381 8.368 0.013 RESID 136 (E): N 122.057 122.057 124.503 -2.446 RESID 136 (E): HA 4.269 4.269 4.080 0.189 RESID 136 (E): C 176.079 176.079 175.051 1.028 RESID 136 (E): CA 56.562 56.562 57.032 -0.470 RESID 136 (E): CB 30.563 30.563 29.820 0.743 RESID 136 (E): H 8.386 8.386 8.585 -0.199 RESID 137 (D): N 121.857 121.857 125.195 -3.338 RESID 137 (D): HA 4.609 4.609 4.482 0.127 RESID 137 (D): C 176.251 176.251 176.990 -0.739 RESID 137 (D): CA 54.317 54.317 54.666 -0.349 RESID 137 (D): CB 41.101 41.101 41.278 -0.177 RESID 137 (D): H 8.446 8.446 8.585 -0.139 RESID 138 (M): N 121.949 121.949 119.283 2.666 RESID 138 (M): HA 4.529 4.529 4.177 0.352 RESID 138 (M): C 176.262 176.262 175.896 0.366 RESID 138 (M): CA 55.436 55.436 55.648 -0.212 RESID 138 (M): CB 32.717 32.717 31.695 1.022 RESID 138 (M): H 8.369 8.369 8.655 -0.286 RESID 139 (S): N 117.507 117.507 114.967 2.540 RESID 139 (S): HA 4.410 4.410 4.383 0.027 RESID 139 (S): C 174.483 174.483 175.331 -0.848 RESID 139 (S): CA 58.694 58.694 60.877 -2.183 RESID 139 (S): CB 63.743 63.743 63.551 0.192 RESID 139 (S): H 8.448 8.448 8.849 -0.401 RESID 140 (L): N 124.863 124.863 119.891 4.972 RESID 140 (L): HA 4.417 4.417 4.607 -0.190 RESID 140 (L): C 176.300 176.300 176.653 -0.353 RESID 140 (L): CA 55.087 55.087 55.440 -0.353 RESID 140 (L): CB 42.337 42.337 42.766 -0.429 RESID 140 (L): H 8.322 8.322 7.667 0.655 N HA C CA CB H RESID 3 (A): -1.445 -0.159 0.955 0.442 -1.736 0.250 RESID 4 (I): -3.483 -0.078 -0.083 0.462 1.286 -0.343 RESID 5 (L): -1.399 0.134 0.278 0.076 -0.381 0.165 RESID 6 (A): 5.684 0.224 1.671 0.519 1.324 0.207 RESID 7 (T): -2.096 0.063 -0.495 -0.500 0.100 0.099 RESID 8 (M): 0.911 0.309 1.030 -0.546 0.992 -0.133 RESID 9 (N): -0.074 -0.209 -0.164 1.036 -0.842 0.305 RESID 10 (V): -3.999 0.276 -0.925 -0.381 -0.508 -0.420 RESID 11 (P): ----- -0.026 0.415 -0.235 0.185 ----- RESID 12 (A): 3.087 0.201 0.857 0.232 1.341 0.830 RESID 13 (G): 0.666 ----- -0.681 0.229 ----- -0.228 RESID 14 (P): ----- -0.191 1.310 1.291 1.203 ----- RESID 15 (A): -2.177 -0.094 0.036 1.333 0.933 0.466 RESID 16 (G): -4.566 ----- 0.352 -0.174 ----- 0.110 RESID 17 (G): 0.671 ----- 0.170 -0.258 ----- 0.334 RESID 18 (Q): 0.265 -0.055 1.054 -0.432 0.602 0.040 RESID 19 (Q): 4.025 -0.000 0.701 -0.211 -0.846 0.161 RESID 20 (V): -0.889 -0.245 0.651 0.752 2.633 0.183 RESID 21 (D): 1.108 0.006 0.167 -0.178 -2.142 0.764 RESID 22 (L): 0.766 -0.017 0.212 -0.454 1.120 0.065 RESID 23 (A): 0.918 -0.529 -1.174 -0.262 -0.837 0.603 RESID 24 (S): -2.892 -0.055 -1.618 -0.724 -0.162 -0.544 RESID 25 (V): -4.554 0.294 -0.225 -0.665 1.068 -0.485 RESID 26 (L): -0.754 -0.163 -1.667 -0.548 -2.018 0.290 RESID 27 (T): -5.509 -0.203 -0.337 0.172 -0.087 -1.624 RESID 28 (P): ----- -0.191 -0.910 0.627 0.595 ----- RESID 29 (E): -2.642 -0.230 0.884 1.072 0.540 -0.482 RESID 30 (I): 0.878 -0.066 0.234 -0.115 0.208 -0.090 RESID 31 (M): -5.658 0.317 0.891 -0.877 -0.916 0.642 RESID 32 (A): 0.281 -0.026 -1.266 0.582 -0.357 -0.171 RESID 33 (P): ----- -0.005 0.797 0.305 -0.148 ----- RESID 34 (I): -1.713 -0.223 -1.103 -0.294 0.865 -0.486 RESID 35 (L): -5.406 -0.345 -1.068 -0.488 0.758 -0.367 RESID 36 (A): -3.136 -0.411 -0.640 -0.227 -0.222 -0.024 RESID 37 (N): 0.989 -0.210 -0.209 2.499 1.111 -0.435 RESID 38 (A): 0.431 -0.034 1.073 0.788 0.148 0.253 RESID 39 (D): 0.130 0.068 1.080 0.505 -0.381 -0.123 RESID 40 (V): 5.810 -0.468 0.923 1.270 0.256 0.951 RESID 41 (Q): -3.084 -0.293 0.305 1.937 -1.463 0.871 RESID 42 (E): -3.145 -0.037 0.352 0.354 0.253 -0.497 RESID 43 (R): -0.523 0.019 -0.628 -0.972 -0.230 -0.187 RESID 44 (L): -1.809 0.038 -1.375 0.227 -0.199 0.187 RESID 45 (L): -2.589 0.050 -0.928 -0.657 1.075 -0.820 RESID 46 (P): ----- 0.077 -0.235 0.148 -0.143 ----- RESID 47 (Y): 0.830 -0.257 -0.490 0.208 -0.959 0.185 RESID 48 (L): -0.331 0.347 -0.010 -0.401 0.884 0.387 RESID 49 (P): ----- -0.100 -0.022 -0.332 0.103 ----- RESID 50 (S): -4.111 0.019 0.032 -0.817 0.795 -0.245 RESID 51 (G): -0.518 ----- -0.140 0.332 ----- 0.218 RESID 52 (E): 0.054 -0.009 0.109 -0.240 -0.396 -0.276 RESID 53 (S): -0.079 0.003 0.280 -0.553 0.472 -0.011 RESID 54 (L): -0.898 0.011 0.294 0.041 0.825 0.324 RESID 55 (P): ----- 0.071 -1.530 -0.120 -0.072 ----- RESID 56 (Q): -3.960 0.260 -0.469 -1.687 2.278 0.042 RESID 57 (T): -1.028 0.207 -1.133 0.237 1.170 -0.268 RESID 58 (A): -0.602 -0.012 0.014 -0.174 -0.181 0.020 RESID 59 (D): -1.939 0.038 -1.070 -0.968 0.660 -0.191 RESID 60 (E): -0.745 -0.068 0.692 -0.068 1.117 0.165 RESID 61 (I): 0.003 0.026 -2.160 -1.637 -0.444 -0.512 RESID 62 (Q): -0.559 -0.195 -0.372 0.458 1.016 -0.471 RESID 63 (N): -2.460 0.175 -0.358 -0.320 1.410 0.727 RESID 64 (T): -2.747 0.134 0.488 -1.429 0.188 -0.046 RESID 65 (L): -1.829 -0.338 2.182 1.755 0.952 -0.379 RESID 68 (P): ----- -0.223 1.172 0.604 -0.575 ----- RESID 69 (Q): 0.379 0.045 1.275 -0.368 1.010 -0.736 RESID 70 (F): 2.920 -0.016 0.051 0.474 -0.348 0.047 RESID 71 (Q): 0.102 0.001 1.088 0.451 -0.716 0.746 RESID 72 (Q): 0.068 0.115 0.526 0.401 -0.003 0.124 RESID 73 (A): 1.772 -0.015 -0.011 0.658 -1.755 -0.132 RESID 74 (L): -0.800 -0.219 1.148 1.329 0.086 0.143 RESID 75 (G): 1.282 ----- 1.255 -0.298 ----- 0.183 RESID 76 (M): 2.481 -0.205 -0.634 0.643 1.574 0.217 RESID 77 (F): -3.075 -0.283 -1.326 -0.141 -0.010 0.691 RESID 78 (S): -0.831 -0.365 -0.829 -0.309 -0.000 0.276 RESID 79 (A): 0.750 0.042 1.169 0.143 -0.400 -0.662 RESID 80 (A): -0.246 0.105 1.414 0.141 -0.086 0.038 RESID 81 (L): 2.390 -0.051 1.944 -0.119 -0.332 0.936 RESID 82 (A): 1.462 0.196 -1.909 -0.439 -0.073 -0.157 RESID 83 (S): -2.253 0.247 0.223 -0.946 1.238 -0.661 RESID 84 (G): 1.641 ----- 0.024 0.371 ----- -0.062 RESID 85 (Q): -4.649 0.084 -0.198 -0.942 0.926 -0.071 RESID 86 (L): -4.089 0.023 0.630 0.872 0.234 0.712 RESID 87 (G): -1.662 ----- -0.006 1.491 ----- -0.154 RESID 88 (P): ----- 0.172 -0.163 -0.296 1.137 ----- RESID 89 (L): -1.478 0.266 -0.060 -1.288 1.880 -0.465 RESID 90 (M): -2.179 0.194 -0.850 -0.432 0.586 -0.362 RESID 91 (C): -0.455 0.204 0.071 -1.450 -0.603 0.376 RESID 92 (Q): -1.459 0.288 -0.790 -1.010 0.965 -0.065 RESID 93 (F): -2.457 0.158 -1.002 0.462 1.313 0.116 RESID 94 (G): 2.613 ----- 0.785 1.520 ----- 0.929 RESID 95 (L): -2.734 -0.075 -1.282 -0.024 -2.084 0.390 RESID 96 (P): ----- 0.213 0.216 -0.595 0.172 ----- RESID 97 (A): 0.684 0.037 1.180 0.881 -0.710 0.260 RESID 98 (E): -2.599 -0.005 1.568 0.697 0.362 1.188 RESID 99 (A): -0.883 -0.152 -1.165 -0.209 0.161 0.444 RESID 100 (V): 0.825 -0.452 0.808 1.452 -0.370 -1.090 RESID 101 (E): -1.080 0.197 0.368 -0.183 -0.121 0.192 RESID 102 (A): -1.099 0.135 0.398 0.131 -0.014 -0.267 RESID 103 (A): -1.335 0.030 0.931 -0.371 -0.090 -0.175 RESID 104 (N): 4.343 0.062 -0.313 0.523 -0.552 0.467 RESID 105 (K): -1.133 0.106 -0.728 0.356 0.843 -0.394 RESID 106 (G): -0.169 ----- -0.620 1.084 ----- -0.156 RESID 107 (D): -2.170 -0.264 -1.049 -0.153 0.622 -0.535 RESID 108 (V): 2.915 -0.485 -0.128 0.773 0.422 -0.111 RESID 109 (E): -1.433 -0.089 0.235 0.415 -0.067 0.252 RESID 110 (A): -1.038 -0.054 1.026 -0.753 -0.115 -0.879 RESID 111 (F): 2.074 -0.270 -1.218 1.178 0.416 0.315 RESID 112 (A): -0.907 -0.101 0.196 -0.127 0.022 0.115 RESID 113 (K): -2.245 -0.058 0.219 0.116 -0.358 0.003 RESID 114 (A): -1.483 0.085 0.238 -0.956 0.202 -0.414 RESID 115 (M): -3.872 0.489 -0.199 -3.153 -2.087 -0.760 RESID 116 (Q): 3.194 0.068 -1.288 -0.299 1.113 0.071 RESID 117 (N): 0.081 0.129 -1.557 -1.467 -0.295 0.057 RESID 118 (N): 1.669 0.020 -0.502 -0.740 0.044 0.151 RESID 119 (A): 3.373 0.306 0.738 -0.192 2.067 -0.259 RESID 120 (K): 5.843 0.573 -0.358 -2.087 2.289 0.331 RESID 121 (P): ----- 0.180 -0.986 -0.555 -0.458 ----- RESID 122 (E): 7.988 0.398 0.004 -2.005 2.250 -0.166 RESID 123 (Q): 0.121 -0.163 0.750 0.679 0.798 0.323 RESID 124 (K): -0.600 -0.176 0.919 0.255 0.245 -0.188 RESID 125 (E): 2.679 0.030 0.269 0.343 0.482 -0.419 RESID 126 (G): 3.193 ----- -0.255 0.670 ----- 0.377 RESID 127 (D): 0.392 0.185 1.678 -0.017 -0.258 0.273 RESID 128 (T): -6.381 -0.040 0.534 -0.637 1.592 -0.302 RESID 129 (K): 0.820 0.028 0.173 0.126 0.111 0.564 RESID 130 (D): -0.424 -0.002 0.327 -0.462 0.994 0.255 RESID 131 (K): -0.864 -0.176 0.571 0.069 -0.963 -0.032 RESID 132 (K): 3.636 -0.037 0.685 -0.751 -0.256 0.819 RESID 133 (D): 1.782 0.228 1.245 -0.477 1.048 -0.113 RESID 134 (E): 0.199 -0.231 1.112 1.039 0.303 0.035 RESID 135 (E): -0.816 0.013 0.451 0.289 1.012 0.013 RESID 136 (E): -2.446 0.189 1.028 -0.470 0.743 -0.199 RESID 137 (D): -3.338 0.127 -0.739 -0.349 -0.177 -0.139 RESID 138 (M): 2.666 0.352 0.366 -0.212 1.022 -0.286 RESID 139 (S): 2.540 0.027 -0.848 -2.183 0.192 -0.401 RESID 140 (L): 4.972 -0.190 -0.353 -0.353 -0.429 0.655 DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 125 Average Difference: 0.389 +/- 2.571 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 147 Average Difference: -0.034 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 137 Average Difference: -0.058 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 137 Average Difference: 0.047 +/- 0.844 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 127 Average Difference: -0.244 +/- 0.910 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 125 Average Difference: -0.018 +/- 0.452 ppm