For BMRB entry 17822: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 123.819 2.145 RESID 2 (A): HA 4.612 4.612 4.485 0.127 RESID 2 (A): CA 52.292 52.292 51.890 0.402 RESID 2 (A): H 8.065 8.065 8.067 -0.002 RESID 3 (D): N 119.188 119.188 118.444 0.744 RESID 3 (D): HA 4.610 4.610 4.615 -0.005 RESID 3 (D): CA 53.882 53.882 54.780 -0.898 RESID 3 (D): CB 40.810 40.810 40.894 -0.084 RESID 3 (D): H 8.203 8.203 8.296 -0.093 RESID 4 (D): N 121.607 121.607 116.824 4.783 RESID 4 (D): HA 4.372 4.372 4.970 -0.598 RESID 4 (D): CA 51.761 51.761 51.625 0.136 RESID 4 (D): CB 40.910 40.910 43.279 -2.369 RESID 4 (D): H 7.954 7.954 8.062 -0.108 RESID 5 (P): HA 4.252 4.252 4.424 -0.172 RESID 5 (P): CA 63.368 63.368 64.607 -1.239 RESID 5 (P): CB 31.859 31.859 32.105 -0.246 RESID 6 (S): N 115.864 115.864 114.359 1.505 RESID 6 (S): HA 4.252 4.252 4.377 -0.125 RESID 6 (S): CA 58.870 58.870 60.494 -1.624 RESID 6 (S): CB 63.368 63.368 62.890 0.478 RESID 6 (S): H 8.310 8.310 8.502 -0.192 RESID 7 (A): N 125.955 125.955 124.253 1.702 RESID 7 (A): HA 3.999 3.999 4.119 -0.120 RESID 7 (A): CA 53.309 53.309 54.146 -0.837 RESID 7 (A): CB 18.551 18.551 17.861 0.690 RESID 7 (A): H 7.854 7.854 8.438 -0.584 RESID 8 (A): N 122.354 122.354 122.153 0.201 RESID 8 (A): HA 3.797 3.797 4.013 -0.216 RESID 8 (A): CA 53.595 53.595 55.069 -1.474 RESID 8 (A): CB 18.452 18.452 18.237 0.215 RESID 8 (A): H 7.910 7.910 7.917 -0.007 RESID 9 (D): N 119.431 119.431 117.811 1.620 RESID 9 (D): HA 4.319 4.319 4.361 -0.042 RESID 9 (D): CA 55.143 55.143 57.282 -2.139 RESID 9 (D): CB 40.623 40.623 40.363 0.260 RESID 9 (D): H 7.970 7.970 7.945 0.025 RESID 10 (R): N 122.263 122.263 120.678 1.585 RESID 10 (R): HA 3.836 3.836 4.270 -0.434 RESID 10 (R): CA 57.781 57.781 58.986 -1.206 RESID 10 (R): CB 29.881 29.881 30.588 -0.707 RESID 10 (R): H 8.036 8.036 8.084 -0.048 RESID 11 (N): N 118.325 118.325 117.628 0.697 RESID 11 (N): HA 4.303 4.303 4.434 -0.131 RESID 11 (N): CA 55.143 55.143 56.014 -0.871 RESID 11 (N): CB 37.802 37.802 38.464 -0.662 RESID 11 (N): H 8.077 8.077 7.715 0.362 RESID 12 (V): N 122.103 122.103 121.002 1.101 RESID 12 (V): HA 3.615 3.615 2.589 1.026 RESID 12 (V): CA 65.621 65.621 66.481 -0.860 RESID 12 (V): CB 31.486 31.486 31.533 -0.047 RESID 12 (V): H 7.741 7.741 8.109 -0.368 RESID 13 (E): N 120.785 120.785 119.566 1.219 RESID 13 (E): HA 3.234 3.234 3.917 -0.683 RESID 13 (E): CA 65.061 65.061 59.306 5.755 RESID 13 (E): CB 29.768 29.768 28.907 0.861 RESID 13 (E): H 7.751 7.751 7.622 0.129 RESID 14 (I): N 120.199 120.199 120.175 0.024 RESID 14 (I): HA 3.788 3.788 3.302 0.486 RESID 14 (I): CA 58.182 58.182 63.510 -5.328 RESID 14 (I): CB 34.994 34.994 36.258 -1.264 RESID 14 (I): H 7.650 7.650 7.129 0.521 RESID 15 (W): N 120.828 120.828 117.539 3.289 RESID 15 (W): HA 4.053 4.053 4.599 -0.546 RESID 15 (W): CA 60.590 60.590 57.572 3.018 RESID 15 (W): CB 28.444 28.444 28.700 -0.256 RESID 15 (W): H 7.759 7.759 7.085 0.674 RESID 16 (K): N 119.063 119.063 122.187 -3.124 RESID 16 (K): HA 3.490 3.490 4.183 -0.693 RESID 16 (K): CA 59.969 59.969 58.120 1.849 RESID 16 (K): CB 32.178 32.178 31.936 0.242 RESID 16 (K): H 7.963 7.963 7.744 0.219 RESID 17 (I): N 120.609 120.609 119.609 1.000 RESID 17 (I): HA 3.611 3.611 3.876 -0.265 RESID 17 (I): CA 63.456 63.456 64.305 -0.849 RESID 17 (I): CB 36.298 36.298 37.581 -1.283 RESID 17 (I): H 7.630 7.630 8.465 -0.835 RESID 18 (K): N 121.687 121.687 119.176 2.511 RESID 18 (K): HA 3.583 3.583 4.035 -0.452 RESID 18 (K): CA 60.930 60.930 59.492 1.438 RESID 18 (K): CB 32.082 32.082 31.558 0.524 RESID 18 (K): H 8.297 8.297 7.767 0.530 RESID 19 (K): N 119.253 119.253 119.059 0.194 RESID 19 (K): HA 3.617 3.617 4.100 -0.483 RESID 19 (K): CA 58.985 58.985 58.796 0.189 RESID 19 (K): CB 31.859 31.859 32.173 -0.314 RESID 19 (K): H 7.685 7.685 7.656 0.029 RESID 20 (L): N 123.001 123.001 122.128 0.873 RESID 20 (L): HA 3.825 3.825 3.972 -0.147 RESID 20 (L): CA 57.781 57.781 57.803 -0.022 RESID 20 (L): CB 41.411 41.411 41.899 -0.488 RESID 20 (L): H 7.509 7.509 7.123 0.386 RESID 21 (I): N 119.392 119.392 118.519 0.873 RESID 21 (I): HA 3.070 3.070 3.681 -0.611 RESID 21 (I): CA 66.495 66.495 63.619 2.876 RESID 21 (I): CB 38.203 38.203 37.109 1.094 RESID 21 (I): H 8.474 8.474 7.993 0.481 RESID 22 (K): N 117.524 117.524 118.462 -0.938 RESID 22 (K): HA 3.806 3.806 4.079 -0.273 RESID 22 (K): CA 58.813 58.813 59.095 -0.282 RESID 22 (K): CB 31.887 31.887 32.190 -0.303 RESID 22 (K): H 7.300 7.300 7.614 -0.314 RESID 23 (S): N 114.880 114.880 114.972 -0.092 RESID 23 (S): HA 4.008 4.008 4.323 -0.315 RESID 23 (S): CA 61.106 61.106 61.031 0.075 RESID 23 (S): CB 62.587 62.587 63.644 -1.057 RESID 23 (S): H 7.653 7.653 7.479 0.174 RESID 24 (L): N 121.607 121.607 122.148 -0.541 RESID 24 (L): HA 3.872 3.872 3.430 0.442 RESID 24 (L): CA 56.863 56.863 57.955 -1.092 RESID 24 (L): CB 41.289 41.289 41.111 0.178 RESID 24 (L): H 8.158 8.158 8.540 -0.382 RESID 25 (E): N 119.392 119.392 117.686 1.706 RESID 25 (E): HA 3.881 3.881 4.122 -0.241 RESID 25 (E): CA 58.583 58.583 58.991 -0.408 RESID 25 (E): CB 29.180 29.180 29.316 -0.136 RESID 25 (E): H 8.344 8.344 7.835 0.509 RESID 26 (A): N 119.228 119.228 119.419 -0.191 RESID 26 (A): HA 4.117 4.117 4.366 -0.249 RESID 26 (A): CA 51.990 51.990 51.779 0.211 RESID 26 (A): CB 18.953 18.953 19.219 -0.266 RESID 26 (A): H 7.154 7.154 7.359 -0.205 RESID 27 (A): N 121.417 121.417 123.132 -1.715 RESID 27 (A): HA 4.070 4.070 4.217 -0.147 RESID 27 (A): CA 52.468 52.468 53.136 -0.668 RESID 27 (A): CB 19.303 19.303 19.296 0.007 RESID 27 (A): H 6.833 6.833 7.521 -0.688 RESID 28 (R): N 123.986 123.986 123.074 0.912 RESID 28 (R): HA 4.496 4.496 4.455 0.041 RESID 28 (R): CA 54.169 54.169 55.251 -1.082 RESID 28 (R): CB 32.961 32.961 32.463 0.498 RESID 28 (R): H 8.679 8.679 8.299 0.380 RESID 29 (G): N 109.466 109.466 108.055 1.411 RESID 29 (G): CA 44.389 44.389 44.895 -0.506 RESID 29 (G): H 8.091 8.091 8.171 -0.080 RESID 30 (N): N 120.048 120.048 117.046 3.002 RESID 30 (N): HA 4.655 4.655 4.590 0.066 RESID 30 (N): CA 51.629 51.629 53.108 -1.479 RESID 30 (N): CB 37.802 37.802 39.070 -1.268 RESID 30 (N): H 8.419 8.419 8.580 -0.161 RESID 31 (G): N 110.450 110.450 105.916 4.534 RESID 31 (G): CA 44.686 44.686 45.537 -0.851 RESID 31 (G): H 8.071 8.071 8.572 -0.501 RESID 32 (T): N 112.929 112.929 117.419 -4.490 RESID 32 (T): HA 4.993 4.993 4.510 0.483 RESID 32 (T): CA 59.598 59.598 60.409 -0.811 RESID 32 (T): H 7.747 7.747 7.691 0.056 RESID 33 (S): N 115.208 115.208 115.790 -0.582 RESID 33 (S): HA 4.335 4.335 4.760 -0.425 RESID 33 (S): CA 58.067 58.067 57.068 0.999 RESID 33 (S): CB 64.572 64.572 65.085 -0.513 RESID 33 (S): H 7.701 7.701 8.628 -0.927 RESID 34 (M): N 120.869 120.869 120.591 0.278 RESID 34 (M): HA 4.666 4.666 4.979 -0.313 RESID 34 (M): CA 54.799 54.799 53.227 1.572 RESID 34 (M): CB 34.700 34.700 34.153 0.547 RESID 34 (M): H 8.679 8.679 8.310 0.369 RESID 35 (I): N 126.806 126.806 120.845 5.961 RESID 35 (I): HA 5.170 5.170 3.115 2.055 RESID 35 (I): CA 59.902 59.902 59.783 0.119 RESID 35 (I): CB 39.673 39.673 40.931 -1.258 RESID 35 (I): H 9.562 9.562 8.280 1.282 RESID 36 (S): N 122.217 122.217 123.060 -0.843 RESID 36 (S): HA 4.968 4.968 5.065 -0.097 RESID 36 (S): CA 56.602 56.602 56.827 -0.225 RESID 36 (S): CB 64.572 64.572 64.184 0.388 RESID 36 (S): H 8.422 8.422 7.964 0.458 RESID 37 (L): N 128.938 128.938 123.626 5.312 RESID 37 (L): HA 4.981 4.981 4.934 0.047 RESID 37 (L): CA 53.481 53.481 52.707 0.774 RESID 37 (L): CB 45.376 45.376 45.415 -0.039 RESID 37 (L): H 8.916 8.916 7.652 1.264 RESID 38 (I): N 128.296 128.296 114.997 13.299 RESID 38 (I): HA 4.972 4.972 4.997 -0.025 RESID 38 (I): CA 59.845 59.845 59.739 0.107 RESID 38 (I): CB 39.005 39.005 41.173 -2.168 RESID 38 (I): H 8.740 8.740 8.494 0.246 RESID 39 (I): N 125.429 125.429 123.650 1.779 RESID 39 (I): HA 4.399 4.399 4.616 -0.217 RESID 39 (I): CA 57.723 57.723 58.648 -0.925 RESID 39 (I): CB 40.661 40.661 38.308 2.353 RESID 39 (I): H 8.960 8.960 8.170 0.790 RESID 40 (P): HA 4.407 4.407 4.802 -0.395 RESID 40 (P): CA 67.182 67.182 61.510 5.672 RESID 40 (P): CB 31.372 31.372 31.164 0.208 RESID 41 (P): HA 3.821 3.821 4.400 -0.579 RESID 41 (P): CA 67.815 67.815 64.398 3.417 RESID 41 (P): CB 32.177 32.177 31.820 0.357 RESID 42 (K): N 113.683 113.683 117.454 -3.771 RESID 42 (K): HA 3.956 3.956 4.430 -0.474 RESID 42 (K): CA 56.806 56.806 56.095 0.711 RESID 42 (K): CB 30.182 30.182 32.241 -2.059 RESID 42 (K): H 8.004 8.004 8.345 -0.341 RESID 43 (D): N 121.628 121.628 118.164 3.464 RESID 43 (D): HA 4.435 4.435 4.763 -0.328 RESID 43 (D): CA 52.506 52.506 53.161 -0.655 RESID 43 (D): CB 42.215 42.215 43.909 -1.694 RESID 43 (D): H 7.290 7.290 7.483 -0.193 RESID 44 (Q): N 117.587 117.587 116.990 0.597 RESID 44 (Q): HA 4.537 4.537 4.615 -0.078 RESID 44 (Q): CA 53.939 53.939 54.475 -0.536 RESID 44 (Q): CB 31.544 31.544 31.691 -0.147 RESID 44 (Q): H 9.610 9.610 8.240 1.370 RESID 45 (I): N 126.939 126.939 121.941 4.998 RESID 45 (I): HA 3.301 3.301 3.727 -0.426 RESID 45 (I): CA 63.284 63.284 63.116 0.168 RESID 45 (I): CB 35.633 35.633 37.087 -1.454 RESID 45 (I): H 8.806 8.806 9.110 -0.304 RESID 46 (S): N 113.239 113.239 114.232 -0.993 RESID 46 (S): HA 3.931 3.931 4.242 -0.311 RESID 46 (S): CA 60.762 60.762 61.792 -1.030 RESID 46 (S): CB 61.464 61.464 63.096 -1.632 RESID 46 (S): H 8.476 8.476 8.238 0.238 RESID 47 (R): N 124.530 124.530 122.236 2.294 RESID 47 (R): HA 3.791 3.791 4.075 -0.284 RESID 47 (R): CA 58.927 58.927 58.920 0.007 RESID 47 (R): CB 30.583 30.583 29.689 0.894 RESID 47 (R): H 6.731 6.731 7.757 -1.026 RESID 48 (V): N 121.935 121.935 118.937 2.998 RESID 48 (V): HA 3.147 3.147 3.745 -0.598 RESID 48 (V): CA 66.208 66.208 66.659 -0.451 RESID 48 (V): CB 31.468 31.468 31.084 0.384 RESID 48 (V): H 7.257 7.257 7.540 -0.283 RESID 49 (A): N 122.345 122.345 119.791 2.554 RESID 49 (A): HA 3.882 3.882 4.052 -0.170 RESID 49 (A): CA 55.143 55.143 54.806 0.337 RESID 49 (A): CB 17.650 17.650 18.302 -0.652 RESID 49 (A): H 8.864 8.864 7.747 1.117 RESID 50 (K): N 120.376 120.376 119.964 0.412 RESID 50 (K): HA 3.903 3.903 4.196 -0.293 RESID 50 (K): CA 58.927 58.927 58.635 0.292 RESID 50 (K): CB 31.586 31.586 32.445 -0.859 RESID 50 (K): H 7.380 7.380 7.675 -0.295 RESID 51 (M): N 121.641 121.641 118.079 3.562 RESID 51 (M): HA 3.935 3.935 4.185 -0.250 RESID 51 (M): CA 58.927 58.927 58.736 0.191 RESID 51 (M): CB 30.734 30.734 32.132 -1.398 RESID 51 (M): H 7.508 7.508 8.289 -0.781 RESID 52 (L): N 120.125 120.125 120.102 0.023 RESID 52 (L): HA 3.657 3.657 4.253 -0.596 RESID 52 (L): CA 57.437 57.437 56.876 0.561 RESID 52 (L): CB 41.554 41.554 41.844 -0.290 RESID 52 (L): H 8.203 8.203 7.801 0.402 RESID 53 (A): N 123.639 123.639 122.174 1.465 RESID 53 (A): HA 3.945 3.945 3.858 0.087 RESID 53 (A): CA 54.799 54.799 55.429 -0.630 RESID 53 (A): CB 17.249 17.249 17.739 -0.490 RESID 53 (A): H 7.775 7.775 7.636 0.139 RESID 54 (D): N 123.165 123.165 118.182 4.983 RESID 54 (D): HA 4.329 4.329 4.421 -0.092 RESID 54 (D): CA 57.207 57.207 57.521 -0.314 RESID 54 (D): CB 39.105 39.105 40.969 -1.864 RESID 54 (D): H 8.156 8.156 7.704 0.452 RESID 55 (E): N 122.017 122.017 119.005 3.012 RESID 55 (E): HA 3.876 3.876 4.062 -0.186 RESID 55 (E): CA 58.583 58.583 58.815 -0.232 RESID 55 (E): CB 29.019 29.019 29.323 -0.304 RESID 55 (E): H 8.221 8.221 7.680 0.541 RESID 56 (F): N 123.334 123.334 121.511 1.823 RESID 56 (F): HA 4.681 4.681 4.297 0.384 RESID 56 (F): CA 61.515 61.515 61.009 0.506 RESID 56 (F): CB 39.212 39.212 38.911 0.301 RESID 56 (F): H 8.711 8.711 8.016 0.695 RESID 57 (G): N 107.156 107.156 106.343 0.813 RESID 57 (G): CA 47.483 47.483 47.436 0.047 RESID 57 (G): H 7.985 7.985 8.090 -0.105 RESID 58 (T): N 118.940 118.940 117.248 1.692 RESID 58 (T): HA 4.062 4.062 4.320 -0.258 RESID 58 (T): CA 65.406 65.406 65.059 0.347 RESID 58 (T): CB 68.408 68.408 68.801 -0.393 RESID 58 (T): H 7.992 7.992 7.800 0.192 RESID 59 (A): N 126.365 126.365 124.269 2.096 RESID 59 (A): HA 3.928 3.928 4.083 -0.155 RESID 59 (A): CA 53.939 53.939 54.567 -0.628 RESID 59 (A): CB 18.151 18.151 17.895 0.256 RESID 59 (A): H 8.351 8.351 7.425 0.926 RESID 60 (S): N 112.435 112.435 112.011 0.424 RESID 60 (S): HA 4.632 4.632 4.170 0.462 RESID 60 (S): CA 61.220 61.220 60.365 0.855 RESID 60 (S): CB 62.686 62.686 62.629 0.057 RESID 60 (S): H 7.459 7.459 7.689 -0.230 RESID 61 (N): N 116.971 116.971 118.716 -1.745 RESID 61 (N): HA 4.513 4.513 4.718 -0.205 RESID 61 (N): CA 53.022 53.022 53.898 -0.875 RESID 61 (N): CB 39.005 39.005 39.299 -0.294 RESID 61 (N): H 7.372 7.372 7.525 -0.153 RESID 62 (I): N 123.980 123.980 121.936 2.044 RESID 62 (I): HA 3.636 3.636 3.902 -0.266 RESID 62 (I): CA 63.428 63.428 62.283 1.145 RESID 62 (I): CB 38.430 38.430 39.017 -0.587 RESID 62 (I): H 7.461 7.461 7.390 0.071 RESID 63 (K): N 128.982 128.982 127.188 1.794 RESID 63 (K): HA 3.797 3.797 4.119 -0.322 RESID 63 (K): CA 58.698 58.698 58.243 0.455 RESID 63 (K): CB 32.706 32.706 32.462 0.244 RESID 63 (K): H 8.417 8.417 8.560 -0.143 RESID 64 (S): N 114.306 114.306 117.603 -3.297 RESID 64 (S): HA 4.616 4.616 4.545 0.071 RESID 64 (S): CA 56.749 56.749 57.641 -0.892 RESID 64 (S): CB 62.962 62.962 62.989 -0.027 RESID 64 (S): H 7.599 7.599 8.076 -0.477 RESID 65 (R): N 132.125 132.125 128.058 4.067 RESID 65 (R): HA 4.306 4.306 3.888 0.418 RESID 65 (R): CA 59.902 59.902 60.006 -0.104 RESID 65 (R): CB 33.098 33.098 29.931 3.167 RESID 65 (R): H 8.689 8.689 8.732 -0.043 RESID 66 (V): N 116.947 116.947 119.261 -2.314 RESID 66 (V): HA 3.551 3.551 3.582 -0.031 RESID 66 (V): CA 65.463 65.463 66.685 -1.222 RESID 66 (V): CB 31.586 31.586 31.192 0.394 RESID 66 (V): H 7.946 7.946 8.217 -0.271 RESID 67 (N): N 119.499 119.499 116.964 2.535 RESID 67 (N): HA 4.412 4.412 4.332 0.081 RESID 67 (N): CA 55.373 55.373 56.252 -0.879 RESID 67 (N): CB 38.036 38.036 38.188 -0.152 RESID 67 (N): H 7.386 7.386 7.719 -0.333 RESID 68 (R): N 122.132 122.132 121.765 0.367 RESID 68 (R): HA 3.594 3.594 3.936 -0.342 RESID 68 (R): CA 59.798 59.798 59.498 0.300 RESID 68 (R): CB 30.559 30.559 30.060 0.499 RESID 68 (R): H 8.566 8.566 7.698 0.868 RESID 69 (L): N 116.564 116.564 118.659 -2.095 RESID 69 (L): HA 3.783 3.783 4.243 -0.460 RESID 69 (L): CA 57.895 57.895 57.302 0.593 RESID 69 (L): CB 40.609 40.609 40.754 -0.145 RESID 69 (L): H 8.167 8.167 8.639 -0.472 RESID 70 (S): N 116.805 116.805 114.105 2.700 RESID 70 (S): HA 4.132 4.132 4.277 -0.145 RESID 70 (S): CA 61.450 61.450 61.174 0.276 RESID 70 (S): CB 62.635 62.635 63.067 -0.432 RESID 70 (S): H 7.589 7.589 7.568 0.021 RESID 71 (V): N 124.991 124.991 124.118 0.873 RESID 71 (V): HA 3.483 3.483 3.983 -0.500 RESID 71 (V): CA 66.839 66.839 64.698 2.141 RESID 71 (V): CB 31.649 31.649 31.480 0.169 RESID 71 (V): H 7.934 7.934 8.449 -0.515 RESID 72 (L): N 118.680 118.680 119.743 -1.063 RESID 72 (L): HA 3.721 3.721 4.041 -0.320 RESID 72 (L): CA 58.239 58.239 57.941 0.298 RESID 72 (L): CB 40.298 40.298 40.852 -0.554 RESID 72 (L): H 8.354 8.354 8.717 -0.363 RESID 73 (G): N 106.674 106.674 106.131 0.543 RESID 73 (G): CA 46.945 46.945 47.402 -0.457 RESID 73 (G): H 8.052 8.052 7.933 0.119 RESID 74 (A): N 127.313 127.313 124.675 2.638 RESID 74 (A): HA 4.153 4.153 4.226 -0.073 RESID 74 (A): CA 55.373 55.373 54.051 1.322 RESID 74 (A): CB 17.806 17.806 18.612 -0.806 RESID 74 (A): H 7.784 7.784 7.439 0.345 RESID 75 (I): N 119.310 119.310 119.435 -0.125 RESID 75 (I): HA 3.362 3.362 3.683 -0.321 RESID 75 (I): CA 66.610 66.610 65.578 1.032 RESID 75 (I): CB 38.424 38.424 38.279 0.145 RESID 75 (I): H 8.638 8.638 7.986 0.652 RESID 76 (T): N 116.205 116.205 113.398 2.807 RESID 76 (T): HA 4.227 4.227 4.034 0.193 RESID 76 (T): CA 66.782 66.782 66.994 -0.212 RESID 76 (T): CB 68.478 68.478 68.685 -0.207 RESID 76 (T): H 8.317 8.317 8.563 -0.246 RESID 77 (S): N 118.405 118.405 117.897 0.508 RESID 77 (S): HA 4.173 4.173 4.294 -0.121 RESID 77 (S): CA 62.482 62.482 62.247 0.235 RESID 77 (S): CB 63.484 63.484 63.114 0.370 RESID 77 (S): H 7.843 7.843 7.598 0.245 RESID 78 (V): N 124.171 124.171 121.624 2.547 RESID 78 (V): HA 3.573 3.573 3.715 -0.142 RESID 78 (V): CA 66.724 66.724 65.907 0.817 RESID 78 (V): CB 30.984 30.984 31.718 -0.734 RESID 78 (V): H 8.153 8.153 8.120 0.033 RESID 79 (Q): N 120.008 120.008 119.147 0.861 RESID 79 (Q): HA 3.929 3.929 3.885 0.044 RESID 79 (Q): CA 59.386 59.386 59.866 -0.480 RESID 79 (Q): CB 28.779 28.779 28.465 0.314 RESID 79 (Q): H 8.688 8.688 8.597 0.091 RESID 80 (Q): N 116.870 116.870 116.720 0.150 RESID 80 (Q): HA 3.775 3.775 4.112 -0.337 RESID 80 (Q): CA 58.526 58.526 58.481 0.045 RESID 80 (Q): CB 27.977 27.977 28.592 -0.615 RESID 80 (Q): H 7.850 7.850 7.736 0.114 RESID 81 (R): N 119.074 119.074 119.392 -0.318 RESID 81 (R): HA 3.992 3.992 4.179 -0.187 RESID 81 (R): CA 56.634 56.634 58.236 -1.601 RESID 81 (R): CB 28.322 28.322 30.575 -2.253 RESID 81 (R): H 7.520 7.520 7.752 -0.232 RESID 82 (L): N 117.238 117.238 119.562 -2.324 RESID 82 (L): HA 3.891 3.891 4.223 -0.332 RESID 82 (L): CA 57.437 57.437 58.097 -0.660 RESID 82 (L): CB 40.810 40.810 41.232 -0.422 RESID 82 (L): H 8.189 8.189 8.372 -0.183 RESID 83 (K): N 114.899 114.899 118.773 -3.874 RESID 83 (K): HA 3.945 3.945 4.044 -0.099 RESID 83 (K): CA 57.666 57.666 58.913 -1.247 RESID 83 (K): CB 31.987 31.987 31.999 -0.012 RESID 83 (K): H 7.064 7.064 7.638 -0.574 RESID 84 (L): N 117.840 117.840 117.944 -0.104 RESID 84 (L): HA 3.873 3.873 4.019 -0.146 RESID 84 (L): CA 55.315 55.315 56.492 -1.177 RESID 84 (L): CB 40.929 40.929 41.986 -1.056 RESID 84 (L): H 7.271 7.271 7.663 -0.392 RESID 85 (Y): N 119.720 119.720 116.993 2.727 RESID 85 (Y): HA 4.255 4.255 4.575 -0.320 RESID 85 (Y): CA 58.067 58.067 56.425 1.642 RESID 85 (Y): CB 39.068 39.068 35.911 3.156 RESID 85 (Y): H 7.633 7.633 7.360 0.273 RESID 86 (N): N 119.638 119.638 118.204 1.434 RESID 86 (N): HA 4.474 4.474 4.378 0.096 RESID 86 (N): CA 53.882 53.882 56.034 -2.152 RESID 86 (N): CB 38.742 38.742 38.811 -0.069 RESID 86 (N): H 8.622 8.622 7.911 0.711 RESID 87 (K): N 116.321 116.321 118.433 -2.112 RESID 87 (K): HA 4.498 4.498 4.298 0.200 RESID 87 (K): CA 54.169 54.169 56.066 -1.897 RESID 87 (K): CB 34.673 34.673 33.904 0.769 RESID 87 (K): H 7.631 7.631 7.826 -0.195 RESID 88 (V): N 125.141 125.141 118.245 6.896 RESID 88 (V): HA 3.622 3.622 4.466 -0.844 RESID 88 (V): CA 61.966 61.966 58.228 3.738 RESID 88 (V): CB 32.288 32.288 31.840 0.447 RESID 88 (V): H 8.357 8.357 8.134 0.223 RESID 89 (P): HA 4.253 4.253 4.685 -0.432 RESID 89 (P): CA 63.340 63.340 61.257 2.083 RESID 89 (P): CB 31.554 31.554 31.035 0.519 RESID 90 (P): HA 4.500 4.500 4.257 0.243 RESID 90 (P): CA 65.979 65.979 65.103 0.876 RESID 90 (P): CB 32.188 32.188 32.032 0.156 RESID 91 (N): N 112.735 112.735 116.166 -3.431 RESID 91 (N): HA 4.655 4.655 4.508 0.147 RESID 91 (N): CA 51.875 51.875 53.178 -1.302 RESID 91 (N): CB 37.443 37.443 38.158 -0.715 RESID 91 (N): H 9.163 9.163 8.478 0.685 RESID 92 (G): N 108.893 108.893 106.971 1.922 RESID 92 (G): CA 43.441 43.441 44.724 -1.283 RESID 92 (G): H 7.898 7.898 7.331 0.567 RESID 93 (L): N 117.751 117.751 125.906 -8.155 RESID 93 (L): HA 4.324 4.324 4.349 -0.025 RESID 93 (L): CA 53.767 53.767 53.980 -0.213 RESID 93 (L): CB 47.527 47.527 42.333 5.194 RESID 93 (L): H 8.508 8.508 7.557 0.951 RESID 94 (V): N 126.296 126.296 128.065 -1.769 RESID 94 (V): HA 4.350 4.350 4.683 -0.333 RESID 94 (V): CA 60.475 60.475 61.171 -0.696 RESID 94 (V): CB 32.168 32.168 32.357 -0.189 RESID 94 (V): H 8.168 8.168 7.805 0.363 RESID 95 (V): N 125.531 125.531 118.140 7.391 RESID 95 (V): HA 4.140 4.140 4.982 -0.842 RESID 95 (V): CA 60.303 60.303 60.111 0.192 RESID 95 (V): CB 35.195 35.195 34.737 0.458 RESID 95 (V): H 8.744 8.744 8.159 0.585 RESID 96 (Y): N 123.577 123.577 123.699 -0.122 RESID 96 (Y): HA 5.332 5.332 5.659 -0.327 RESID 96 (Y): CA 56.577 56.577 55.863 0.714 RESID 96 (Y): CB 40.620 40.620 41.751 -1.131 RESID 96 (Y): H 8.698 8.698 9.296 -0.598 RESID 97 (C): N 120.144 120.144 123.176 -3.032 RESID 97 (C): HA 5.548 5.548 5.776 -0.228 RESID 97 (C): CA 56.577 56.577 57.001 -0.424 RESID 97 (C): CB 31.786 31.786 30.135 1.651 RESID 97 (C): H 8.796 8.796 8.268 0.528 RESID 98 (G): N 112.534 112.534 114.979 -2.445 RESID 98 (G): CA 45.798 45.798 45.476 0.322 RESID 98 (G): H 8.776 8.776 8.288 0.488 RESID 99 (T): N 119.083 119.083 116.399 2.684 RESID 99 (T): HA 4.821 4.821 5.438 -0.617 RESID 99 (T): CA 62.294 62.294 62.050 0.244 RESID 99 (T): CB 69.781 69.781 70.692 -0.911 RESID 99 (T): H 8.168 8.168 8.508 -0.340 RESID 100 (I): N 122.250 122.250 123.569 -1.319 RESID 100 (I): HA 4.577 4.577 4.777 -0.200 RESID 100 (I): CA 58.583 58.583 58.835 -0.252 RESID 100 (I): CB 40.509 40.509 40.532 -0.023 RESID 100 (I): H 8.838 8.838 8.347 0.491 RESID 101 (V): N 120.622 120.622 124.444 -3.822 RESID 101 (V): HA 4.650 4.650 4.815 -0.165 RESID 101 (V): CA 60.590 60.590 59.490 1.100 RESID 101 (V): CB 32.889 32.889 34.476 -1.587 RESID 101 (V): H 8.310 8.310 8.386 -0.076 RESID 102 (T): N 118.661 118.661 121.698 -3.037 RESID 102 (T): HA 4.658 4.658 4.559 0.099 RESID 102 (T): CA 60.590 60.590 60.442 0.148 RESID 102 (T): CB 71.189 71.189 70.564 0.626 RESID 102 (T): H 8.867 8.867 8.174 0.693 RESID 103 (E): N 121.906 121.906 121.944 -0.038 RESID 103 (E): HA 3.918 3.918 4.113 -0.195 RESID 103 (E): CA 58.927 58.927 59.126 -0.199 RESID 103 (E): CB 28.930 28.930 29.634 -0.704 RESID 103 (E): H 9.243 9.243 8.789 0.454 RESID 104 (E): N 116.013 116.013 117.633 -1.620 RESID 104 (E): HA 4.174 4.174 4.148 0.026 RESID 104 (E): CA 56.233 56.233 56.211 0.022 RESID 104 (E): CB 29.467 29.467 29.233 0.234 RESID 104 (E): H 7.716 7.716 7.803 -0.087 RESID 105 (G): N 109.001 109.001 107.667 1.334 RESID 105 (G): CA 44.705 44.705 45.314 -0.609 RESID 105 (G): H 8.045 8.045 8.038 0.007 RESID 106 (K): N 119.559 119.559 119.249 0.310 RESID 106 (K): HA 4.331 4.331 4.622 -0.291 RESID 106 (K): CA 54.455 54.455 54.527 -0.072 RESID 106 (K): CB 33.422 33.422 33.519 -0.097 RESID 106 (K): H 6.924 6.924 7.563 -0.639 RESID 107 (E): N 121.771 121.771 124.290 -2.519 RESID 107 (E): HA 4.954 4.954 4.353 0.601 RESID 107 (E): CA 55.602 55.602 56.349 -0.747 RESID 107 (E): CB 31.285 31.285 30.734 0.551 RESID 107 (E): H 8.371 8.371 8.721 -0.350 RESID 108 (K): N 125.216 125.216 121.884 3.332 RESID 108 (K): HA 4.440 4.440 4.471 -0.031 RESID 108 (K): CA 55.086 55.086 55.274 -0.188 RESID 108 (K): CB 35.915 35.915 34.804 1.111 RESID 108 (K): H 8.946 8.946 8.348 0.598 RESID 109 (K): N 125.136 125.136 128.505 -3.369 RESID 109 (K): HA 4.636 4.636 4.429 0.207 RESID 109 (K): CA 55.774 55.774 56.510 -0.736 RESID 109 (K): CB 32.800 32.800 32.720 0.080 RESID 109 (K): H 8.548 8.548 8.608 -0.060 RESID 110 (V): N 125.626 125.626 127.990 -2.364 RESID 110 (V): HA 4.076 4.076 4.068 0.008 RESID 110 (V): CA 61.564 61.564 62.315 -0.750 RESID 110 (V): CB 33.892 33.892 32.375 1.517 RESID 110 (V): H 8.850 8.850 9.062 -0.212 RESID 111 (N): N 126.837 126.837 126.857 -0.020 RESID 111 (N): HA 5.288 5.288 5.380 -0.092 RESID 111 (N): CA 53.309 53.309 52.494 0.815 RESID 111 (N): CB 40.469 40.469 40.475 -0.006 RESID 111 (N): H 8.711 8.711 8.400 0.311 RESID 112 (I): N 125.729 125.729 124.048 1.681 RESID 112 (I): HA 4.384 4.384 4.483 -0.099 RESID 112 (I): CA 60.189 60.189 60.934 -0.746 RESID 112 (I): CB 41.852 41.852 42.062 -0.210 RESID 112 (I): H 8.931 8.931 8.532 0.399 RESID 113 (D): N 122.734 122.734 123.738 -1.004 RESID 113 (D): HA 5.790 5.790 5.912 -0.122 RESID 113 (D): CA 52.205 52.205 53.527 -1.322 RESID 113 (D): CB 43.521 43.521 43.353 0.168 RESID 113 (D): H 8.116 8.116 8.457 -0.341 RESID 114 (F): N 116.385 116.385 118.362 -1.977 RESID 114 (F): HA 4.703 4.703 4.674 0.029 RESID 114 (F): CA 56.462 56.462 56.445 0.017 RESID 114 (F): CB 39.707 39.707 40.762 -1.055 RESID 114 (F): H 8.613 8.613 8.127 0.486 RESID 115 (E): N 124.642 124.642 120.619 4.023 RESID 115 (E): HA 4.793 4.793 4.550 0.243 RESID 115 (E): CA 51.703 51.703 53.292 -1.589 RESID 115 (E): CB 31.125 31.125 29.647 1.478 RESID 115 (E): H 8.591 8.591 8.275 0.316 RESID 116 (P): HA 4.583 4.583 4.206 0.377 RESID 116 (P): CA 62.351 62.351 62.584 -0.233 RESID 116 (P): CB 30.962 30.962 32.184 -1.222 RESID 117 (F): N 116.676 116.676 112.472 4.204 RESID 117 (F): HA 4.194 4.194 4.647 -0.453 RESID 117 (F): CA 58.639 58.639 58.013 0.626 RESID 117 (F): CB 38.752 38.752 40.146 -1.394 RESID 117 (F): H 7.842 7.842 8.294 -0.452 RESID 118 (K): N 118.589 118.589 119.098 -0.509 RESID 118 (K): HA 4.183 4.183 4.346 -0.163 RESID 118 (K): CA 52.334 52.334 52.562 -0.228 RESID 118 (K): CB 34.193 34.193 32.800 1.393 RESID 118 (K): H 6.889 6.889 7.039 -0.150 RESID 119 (P): HA 4.523 4.523 4.488 0.035 RESID 119 (P): CA 62.616 62.616 62.010 0.606 RESID 119 (P): CB 32.172 32.172 32.448 -0.276 RESID 120 (I): N 121.968 121.968 121.951 0.017 RESID 120 (I): HA 3.906 3.906 4.242 -0.336 RESID 120 (I): CA 60.418 60.418 58.424 1.994 RESID 120 (I): CB 38.805 38.805 38.426 0.379 RESID 120 (I): H 7.440 7.440 7.756 -0.316 RESID 121 (N): N 120.951 120.951 125.993 -5.042 RESID 121 (N): HA 4.632 4.632 4.357 0.275 RESID 121 (N): CA 53.882 53.882 55.708 -1.826 RESID 121 (N): CB 39.298 39.298 38.576 0.722 RESID 121 (N): H 8.112 8.112 8.923 -0.811 RESID 122 (Q): N 118.826 118.826 115.828 2.998 RESID 122 (Q): HA 4.412 4.412 4.451 -0.039 RESID 122 (Q): CA 54.398 54.398 55.085 -0.687 RESID 122 (Q): CB 31.486 31.486 30.119 1.367 RESID 122 (Q): H 7.009 7.009 7.694 -0.685 RESID 123 (F): N 122.795 122.795 118.034 4.761 RESID 123 (F): HA 4.714 4.714 4.482 0.232 RESID 123 (F): CA 57.207 57.207 57.623 -0.416 RESID 123 (F): CB 39.718 39.718 38.859 0.859 RESID 123 (F): H 8.335 8.335 8.586 -0.251 RESID 124 (M): N 126.990 126.990 126.591 0.399 RESID 124 (M): HA 3.984 3.984 4.439 -0.455 RESID 124 (M): CA 54.799 54.799 54.484 0.315 RESID 124 (M): CB 37.330 37.330 36.434 0.896 RESID 124 (M): H 7.992 7.992 8.445 -0.453 RESID 125 (Y): N 122.216 122.216 125.218 -3.002 RESID 125 (Y): HA 4.904 4.904 4.529 0.375 RESID 125 (Y): CA 56.749 56.749 57.301 -0.552 RESID 125 (Y): CB 41.153 41.153 40.323 0.830 RESID 125 (Y): H 7.552 7.552 8.116 -0.564 RESID 126 (F): N 124.584 124.584 118.804 5.780 RESID 126 (F): HA 4.075 4.075 4.733 -0.658 RESID 126 (F): CA 56.405 56.405 55.812 0.593 RESID 126 (F): CB 44.419 44.419 40.731 3.688 RESID 126 (F): H 8.271 8.271 6.678 1.593 RESID 127 (C): N 124.011 124.011 120.563 3.448 RESID 127 (C): HA 4.796 4.796 4.517 0.279 RESID 127 (C): CA 57.840 57.840 58.201 -0.361 RESID 127 (C): CB 25.931 25.931 30.834 -4.903 RESID 127 (C): H 8.442 8.442 8.887 -0.445 RESID 128 (D): N 127.486 127.486 121.668 5.818 RESID 128 (D): HA 5.006 5.006 4.568 0.438 RESID 128 (D): CA 52.506 52.506 54.843 -2.337 RESID 128 (D): CB 44.396 44.396 42.119 2.277 RESID 128 (D): H 8.907 8.907 8.479 0.428 RESID 129 (N): N 119.092 119.092 118.493 0.599 RESID 129 (N): HA 4.664 4.664 4.341 0.323 RESID 129 (N): CA 52.735 52.735 54.165 -1.430 RESID 129 (N): CB 37.902 37.902 37.666 0.236 RESID 129 (N): H 9.136 9.136 8.559 0.577 RESID 130 (K): N 114.367 114.367 114.169 0.198 RESID 130 (K): HA 4.163 4.163 4.398 -0.235 RESID 130 (K): CA 54.226 54.226 55.415 -1.189 RESID 130 (K): CB 34.092 34.092 34.097 -0.005 RESID 130 (K): H 7.115 7.115 7.079 0.036 RESID 131 (F): N 121.117 121.117 121.036 0.081 RESID 131 (F): HA 4.515 4.515 4.592 -0.077 RESID 131 (F): CA 57.150 57.150 58.726 -1.576 RESID 131 (F): CB 39.089 39.089 40.033 -0.944 RESID 131 (F): H 9.291 9.291 8.794 0.497 RESID 132 (H): N 121.897 121.897 125.299 -3.402 RESID 132 (H): HA 4.383 4.383 4.854 -0.470 RESID 132 (H): CA 56.003 56.003 55.743 0.260 RESID 132 (H): CB 28.343 28.343 30.536 -2.193 RESID 132 (H): H 9.026 9.026 8.419 0.607 RESID 133 (T): N 117.915 117.915 118.037 -0.122 RESID 133 (T): HA 4.612 4.612 4.770 -0.158 RESID 133 (T): CA 61.679 61.679 61.571 0.108 RESID 133 (T): CB 73.856 73.856 70.878 2.978 RESID 133 (T): H 8.700 8.700 8.422 0.278 RESID 134 (E): N 129.072 129.072 127.354 1.718 RESID 134 (E): HA 3.979 3.979 4.195 -0.216 RESID 134 (E): CA 60.533 60.533 59.070 1.463 RESID 134 (E): CB 27.503 27.503 29.981 -2.478 RESID 134 (E): H 10.805 10.805 8.568 2.237 RESID 135 (A): N 122.099 122.099 121.680 0.419 RESID 135 (A): HA 4.071 4.071 3.972 0.099 RESID 135 (A): CA 54.513 54.513 55.124 -0.611 RESID 135 (A): CB 18.761 18.761 18.058 0.702 RESID 135 (A): H 8.590 8.590 8.708 -0.118 RESID 136 (L): N 116.720 116.720 117.425 -0.705 RESID 136 (L): HA 4.054 4.054 4.177 -0.123 RESID 136 (L): CA 56.577 56.577 57.636 -1.059 RESID 136 (L): CB 41.311 41.311 41.686 -0.375 RESID 136 (L): H 7.471 7.471 7.653 -0.182 RESID 137 (T): N 117.177 117.177 113.889 3.288 RESID 137 (T): HA 4.005 4.005 4.070 -0.065 RESID 137 (T): CA 66.610 66.610 65.272 1.338 RESID 137 (T): CB 67.980 67.980 68.798 -0.818 RESID 137 (T): H 8.044 8.044 7.638 0.406 RESID 138 (A): N 124.719 124.719 123.373 1.346 RESID 138 (A): HA 4.001 4.001 4.346 -0.345 RESID 138 (A): CA 54.914 54.914 54.279 0.635 RESID 138 (A): CB 17.497 17.497 18.711 -1.214 RESID 138 (A): H 7.695 7.695 8.260 -0.565 RESID 139 (L): N 120.059 120.059 120.890 -0.831 RESID 139 (L): HA 3.999 3.999 4.008 -0.009 RESID 139 (L): CA 57.494 57.494 58.162 -0.668 RESID 139 (L): CB 41.812 41.812 40.950 0.862 RESID 139 (L): H 7.345 7.345 7.653 -0.308 RESID 140 (L): N 117.771 117.771 118.677 -0.906 RESID 140 (L): HA 3.957 3.957 4.104 -0.147 RESID 140 (L): CA 56.978 56.978 58.317 -1.339 RESID 140 (L): CB 41.239 41.239 40.845 0.394 RESID 140 (L): H 7.748 7.748 7.832 -0.084 RESID 141 (S): N 114.778 114.778 112.715 2.063 RESID 141 (S): HA 4.107 4.107 4.218 -0.111 RESID 141 (S): CA 60.647 60.647 60.568 0.079 RESID 141 (S): CB 62.650 62.650 63.055 -0.405 RESID 141 (S): H 7.807 7.807 7.409 0.398 RESID 142 (D): N 121.827 121.827 122.270 -0.443 RESID 142 (D): HA 4.358 4.358 4.490 -0.132 RESID 142 (D): CA 56.061 56.061 56.501 -0.440 RESID 142 (D): CB 40.609 40.609 41.061 -0.452 RESID 142 (D): H 7.878 7.878 8.188 -0.310 RESID 143 (L): N 120.220 120.220 119.561 0.659 RESID 143 (L): HA 3.972 3.972 4.085 -0.113 RESID 143 (L): CA 56.462 56.462 57.195 -0.733 RESID 143 (L): CB 42.214 42.214 42.555 -0.341 RESID 143 (L): H 7.846 7.846 8.294 -0.448 N HA C CA CB H RESID 3 (D): 0.744 -0.005 ----- -0.898 -0.084 -0.093 RESID 4 (D): 4.783 -0.598 ----- 0.136 -2.369 -0.108 RESID 5 (P): ----- -0.172 ----- -1.239 -0.246 ----- RESID 6 (S): 1.505 -0.125 ----- -1.624 0.478 -0.192 RESID 7 (A): 1.702 -0.120 ----- -0.837 0.690 -0.584 RESID 8 (A): 0.201 -0.216 ----- -1.474 0.215 -0.007 RESID 9 (D): 1.620 -0.042 ----- -2.139 0.260 0.025 RESID 10 (R): 1.585 -0.434 ----- -1.206 -0.707 -0.048 RESID 11 (N): 0.697 -0.131 ----- -0.871 -0.662 0.362 RESID 12 (V): 1.101 1.026 ----- -0.860 -0.047 -0.368 RESID 13 (E): 1.219 -0.683 ----- 5.755 0.861 0.129 RESID 14 (I): 0.024 0.486 ----- -5.328 -1.264 0.521 RESID 15 (W): 3.289 -0.546 ----- 3.018 -0.256 0.674 RESID 16 (K): -3.124 -0.693 ----- 1.849 0.242 0.219 RESID 17 (I): 1.000 -0.265 ----- -0.849 -1.283 -0.835 RESID 18 (K): 2.511 -0.452 ----- 1.438 0.524 0.530 RESID 19 (K): 0.194 -0.483 ----- 0.189 -0.314 0.029 RESID 20 (L): 0.873 -0.147 ----- -0.022 -0.488 0.386 RESID 21 (I): 0.873 -0.611 ----- 2.876 1.094 0.481 RESID 22 (K): -0.938 -0.273 ----- -0.282 -0.303 -0.314 RESID 23 (S): -0.092 -0.315 ----- 0.075 -1.057 0.174 RESID 24 (L): -0.541 0.442 ----- -1.092 0.178 -0.382 RESID 25 (E): 1.706 -0.241 ----- -0.408 -0.136 0.509 RESID 26 (A): -0.191 -0.249 ----- 0.211 -0.266 -0.205 RESID 27 (A): -1.715 -0.147 ----- -0.668 0.007 -0.688 RESID 28 (R): 0.912 0.041 ----- -1.082 0.498 0.380 RESID 29 (G): 1.411 ----- ----- -0.506 ----- -0.080 RESID 30 (N): 3.002 0.066 ----- -1.479 -1.268 -0.161 RESID 31 (G): 4.534 ----- ----- -0.851 ----- -0.501 RESID 32 (T): -4.490 0.483 ----- -0.811 ----- 0.056 RESID 33 (S): -0.582 -0.425 ----- 0.999 -0.513 -0.927 RESID 34 (M): 0.278 -0.313 ----- 1.572 0.547 0.369 RESID 35 (I): 5.961 2.055 ----- 0.119 -1.258 1.282 RESID 36 (S): -0.843 -0.097 ----- -0.225 0.388 0.458 RESID 37 (L): 5.312 0.047 ----- 0.774 -0.039 1.264 RESID 38 (I): 13.299 -0.025 ----- 0.107 -2.168 0.246 RESID 39 (I): 1.779 -0.217 ----- -0.925 2.353 0.790 RESID 40 (P): ----- -0.395 ----- 5.672 0.208 ----- RESID 41 (P): ----- -0.579 ----- 3.417 0.357 ----- RESID 42 (K): -3.771 -0.474 ----- 0.711 -2.059 -0.341 RESID 43 (D): 3.464 -0.328 ----- -0.655 -1.694 -0.193 RESID 44 (Q): 0.597 -0.078 ----- -0.536 -0.147 1.370 RESID 45 (I): 4.998 -0.426 ----- 0.168 -1.454 -0.304 RESID 46 (S): -0.993 -0.311 ----- -1.030 -1.632 0.238 RESID 47 (R): 2.294 -0.284 ----- 0.007 0.894 -1.026 RESID 48 (V): 2.998 -0.598 ----- -0.451 0.384 -0.283 RESID 49 (A): 2.554 -0.170 ----- 0.337 -0.652 1.117 RESID 50 (K): 0.412 -0.293 ----- 0.292 -0.859 -0.295 RESID 51 (M): 3.562 -0.250 ----- 0.191 -1.398 -0.781 RESID 52 (L): 0.023 -0.596 ----- 0.561 -0.290 0.402 RESID 53 (A): 1.465 0.087 ----- -0.630 -0.490 0.139 RESID 54 (D): 4.983 -0.092 ----- -0.314 -1.864 0.452 RESID 55 (E): 3.012 -0.186 ----- -0.232 -0.304 0.541 RESID 56 (F): 1.823 0.384 ----- 0.506 0.301 0.695 RESID 57 (G): 0.813 ----- ----- 0.047 ----- -0.105 RESID 58 (T): 1.692 -0.258 ----- 0.347 -0.393 0.192 RESID 59 (A): 2.096 -0.155 ----- -0.628 0.256 0.926 RESID 60 (S): 0.424 0.462 ----- 0.855 0.057 -0.230 RESID 61 (N): -1.745 -0.205 ----- -0.875 -0.294 -0.153 RESID 62 (I): 2.044 -0.266 ----- 1.145 -0.587 0.071 RESID 63 (K): 1.794 -0.322 ----- 0.455 0.244 -0.143 RESID 64 (S): -3.297 0.071 ----- -0.892 -0.027 -0.477 RESID 65 (R): 4.067 0.418 ----- -0.104 3.167 -0.043 RESID 66 (V): -2.314 -0.031 ----- -1.222 0.394 -0.271 RESID 67 (N): 2.535 0.081 ----- -0.879 -0.152 -0.333 RESID 68 (R): 0.367 -0.342 ----- 0.300 0.499 0.868 RESID 69 (L): -2.095 -0.460 ----- 0.593 -0.145 -0.472 RESID 70 (S): 2.700 -0.145 ----- 0.276 -0.432 0.021 RESID 71 (V): 0.873 -0.500 ----- 2.141 0.169 -0.515 RESID 72 (L): -1.063 -0.320 ----- 0.298 -0.554 -0.363 RESID 73 (G): 0.543 ----- ----- -0.457 ----- 0.119 RESID 74 (A): 2.638 -0.073 ----- 1.322 -0.806 0.345 RESID 75 (I): -0.125 -0.321 ----- 1.032 0.145 0.652 RESID 76 (T): 2.807 0.193 ----- -0.212 -0.207 -0.246 RESID 77 (S): 0.508 -0.121 ----- 0.235 0.370 0.245 RESID 78 (V): 2.547 -0.142 ----- 0.817 -0.734 0.033 RESID 79 (Q): 0.861 0.044 ----- -0.480 0.314 0.091 RESID 80 (Q): 0.150 -0.337 ----- 0.045 -0.615 0.114 RESID 81 (R): -0.318 -0.187 ----- -1.601 -2.253 -0.232 RESID 82 (L): -2.324 -0.332 ----- -0.660 -0.422 -0.183 RESID 83 (K): -3.874 -0.099 ----- -1.247 -0.012 -0.574 RESID 84 (L): -0.104 -0.146 ----- -1.177 -1.056 -0.392 RESID 85 (Y): 2.727 -0.320 ----- 1.642 3.156 0.273 RESID 86 (N): 1.434 0.096 ----- -2.152 -0.069 0.711 RESID 87 (K): -2.112 0.200 ----- -1.897 0.769 -0.195 RESID 88 (V): 6.896 -0.844 ----- 3.738 0.447 0.223 RESID 89 (P): ----- -0.432 ----- 2.083 0.519 ----- RESID 90 (P): ----- 0.243 ----- 0.876 0.156 ----- RESID 91 (N): -3.431 0.147 ----- -1.302 -0.715 0.685 RESID 92 (G): 1.922 ----- ----- -1.283 ----- 0.567 RESID 93 (L): -8.155 -0.025 ----- -0.213 5.194 0.951 RESID 94 (V): -1.769 -0.333 ----- -0.696 -0.189 0.363 RESID 95 (V): 7.391 -0.842 ----- 0.192 0.458 0.585 RESID 96 (Y): -0.122 -0.327 ----- 0.714 -1.131 -0.598 RESID 97 (C): -3.032 -0.228 ----- -0.424 1.651 0.528 RESID 98 (G): -2.445 ----- ----- 0.322 ----- 0.488 RESID 99 (T): 2.684 -0.617 ----- 0.244 -0.911 -0.340 RESID 100 (I): -1.319 -0.200 ----- -0.252 -0.023 0.491 RESID 101 (V): -3.822 -0.165 ----- 1.100 -1.587 -0.076 RESID 102 (T): -3.037 0.099 ----- 0.148 0.626 0.693 RESID 103 (E): -0.038 -0.195 ----- -0.199 -0.704 0.454 RESID 104 (E): -1.620 0.026 ----- 0.022 0.234 -0.087 RESID 105 (G): 1.334 ----- ----- -0.609 ----- 0.007 RESID 106 (K): 0.310 -0.291 ----- -0.072 -0.097 -0.639 RESID 107 (E): -2.519 0.601 ----- -0.747 0.551 -0.350 RESID 108 (K): 3.332 -0.031 ----- -0.188 1.111 0.598 RESID 109 (K): -3.369 0.207 ----- -0.736 0.080 -0.060 RESID 110 (V): -2.364 0.008 ----- -0.750 1.517 -0.212 RESID 111 (N): -0.020 -0.092 ----- 0.815 -0.006 0.311 RESID 112 (I): 1.681 -0.099 ----- -0.746 -0.210 0.399 RESID 113 (D): -1.004 -0.122 ----- -1.322 0.168 -0.341 RESID 114 (F): -1.977 0.029 ----- 0.017 -1.055 0.486 RESID 115 (E): 4.023 0.243 ----- -1.589 1.478 0.316 RESID 116 (P): ----- 0.377 ----- -0.233 -1.222 ----- RESID 117 (F): 4.204 -0.453 ----- 0.626 -1.394 -0.452 RESID 118 (K): -0.509 -0.163 ----- -0.228 1.393 -0.150 RESID 119 (P): ----- 0.035 ----- 0.606 -0.276 ----- RESID 120 (I): 0.017 -0.336 ----- 1.994 0.379 -0.316 RESID 121 (N): -5.042 0.275 ----- -1.826 0.722 -0.811 RESID 122 (Q): 2.998 -0.039 ----- -0.687 1.367 -0.685 RESID 123 (F): 4.761 0.232 ----- -0.416 0.859 -0.251 RESID 124 (M): 0.399 -0.455 ----- 0.315 0.896 -0.453 RESID 125 (Y): -3.002 0.375 ----- -0.552 0.830 -0.564 RESID 126 (F): 5.780 -0.658 ----- 0.593 3.688 1.593 RESID 127 (C): 3.448 0.279 ----- -0.361 -4.903 -0.445 RESID 128 (D): 5.818 0.438 ----- -2.337 2.277 0.428 RESID 129 (N): 0.599 0.323 ----- -1.430 0.236 0.577 RESID 130 (K): 0.198 -0.235 ----- -1.189 -0.005 0.036 RESID 131 (F): 0.081 -0.077 ----- -1.576 -0.944 0.497 RESID 132 (H): -3.402 -0.470 ----- 0.260 -2.193 0.607 RESID 133 (T): -0.122 -0.158 ----- 0.108 2.978 0.278 RESID 134 (E): 1.718 -0.216 ----- 1.463 -2.478 2.237 RESID 135 (A): 0.419 0.099 ----- -0.611 0.702 -0.118 RESID 136 (L): -0.705 -0.123 ----- -1.059 -0.375 -0.182 RESID 137 (T): 3.288 -0.065 ----- 1.338 -0.818 0.406 RESID 138 (A): 1.346 -0.345 ----- 0.635 -1.214 -0.565 RESID 139 (L): -0.831 -0.009 ----- -0.668 0.862 -0.308 RESID 140 (L): -0.906 -0.147 ----- -1.339 0.394 -0.084 RESID 141 (S): 2.063 -0.111 ----- 0.079 -0.405 0.398 RESID 142 (D): -0.443 -0.132 ----- -0.440 -0.452 -0.310 RESID 143 (L): 0.659 -0.113 ----- -0.733 -0.341 -0.448 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 135 Average Difference: -0.784 +/- 2.790 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 149 Average Difference: 0.110 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 142 Average Difference: 0.068 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.231 ppm Count: 133 Average Difference: 0.062 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 135 Average Difference: -0.083 +/- 0.529 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 124.073 1.891 RESID 2 (A): HA 4.612 4.612 4.681 -0.069 RESID 2 (A): CA 52.292 52.292 51.892 0.400 RESID 2 (A): H 8.065 8.065 8.195 -0.130 RESID 3 (D): N 119.188 119.188 121.179 -1.991 RESID 3 (D): HA 4.610 4.610 4.594 0.016 RESID 3 (D): CA 53.882 53.882 54.650 -0.768 RESID 3 (D): CB 40.810 40.810 41.320 -0.510 RESID 3 (D): H 8.203 8.203 8.869 -0.666 RESID 4 (D): N 121.607 121.607 117.418 4.189 RESID 4 (D): HA 4.372 4.372 4.918 -0.545 RESID 4 (D): CA 51.761 51.761 52.015 -0.254 RESID 4 (D): CB 40.910 40.910 42.404 -1.494 RESID 4 (D): H 7.954 7.954 8.030 -0.076 RESID 5 (P): HA 4.252 4.252 4.429 -0.177 RESID 5 (P): CA 63.368 63.368 64.558 -1.190 RESID 5 (P): CB 31.859 31.859 32.309 -0.450 RESID 6 (S): N 115.864 115.864 115.725 0.139 RESID 6 (S): HA 4.252 4.252 4.241 0.011 RESID 6 (S): CA 58.870 58.870 60.770 -1.900 RESID 6 (S): CB 63.368 63.368 62.836 0.532 RESID 6 (S): H 8.310 8.310 8.519 -0.209 RESID 7 (A): N 125.955 125.955 123.404 2.551 RESID 7 (A): HA 3.999 3.999 4.115 -0.116 RESID 7 (A): CA 53.309 53.309 54.251 -0.942 RESID 7 (A): CB 18.551 18.551 18.055 0.496 RESID 7 (A): H 7.854 7.854 7.499 0.355 RESID 8 (A): N 122.354 122.354 120.984 1.370 RESID 8 (A): HA 3.797 3.797 3.996 -0.199 RESID 8 (A): CA 53.595 53.595 55.097 -1.502 RESID 8 (A): CB 18.452 18.452 18.431 0.021 RESID 8 (A): H 7.910 7.910 8.137 -0.227 RESID 9 (D): N 119.431 119.431 118.044 1.387 RESID 9 (D): HA 4.319 4.319 4.396 -0.077 RESID 9 (D): CA 55.143 55.143 57.965 -2.822 RESID 9 (D): CB 40.623 40.623 40.602 0.021 RESID 9 (D): H 7.970 7.970 8.050 -0.080 RESID 10 (R): N 122.263 122.263 120.696 1.567 RESID 10 (R): HA 3.836 3.836 4.229 -0.393 RESID 10 (R): CA 57.781 57.781 59.232 -1.451 RESID 10 (R): CB 29.881 29.881 30.315 -0.434 RESID 10 (R): H 8.036 8.036 7.874 0.162 RESID 11 (N): N 118.325 118.325 116.968 1.357 RESID 11 (N): HA 4.303 4.303 4.462 -0.159 RESID 11 (N): CA 55.143 55.143 55.923 -0.780 RESID 11 (N): CB 37.802 37.802 38.377 -0.575 RESID 11 (N): H 8.077 8.077 7.762 0.315 RESID 12 (V): N 122.103 122.103 121.274 0.829 RESID 12 (V): HA 3.615 3.615 2.688 0.927 RESID 12 (V): CA 65.621 65.621 65.649 -0.028 RESID 12 (V): CB 31.486 31.486 31.184 0.302 RESID 12 (V): H 7.741 7.741 7.644 0.097 RESID 13 (E): N 120.785 120.785 119.978 0.807 RESID 13 (E): HA 3.234 3.234 3.867 -0.633 RESID 13 (E): CA 65.061 65.061 59.372 5.689 RESID 13 (E): CB 29.768 29.768 28.851 0.917 RESID 13 (E): H 7.751 7.751 7.973 -0.222 RESID 14 (I): N 120.199 120.199 120.240 -0.041 RESID 14 (I): HA 3.788 3.788 3.543 0.245 RESID 14 (I): CA 58.182 58.182 63.562 -5.380 RESID 14 (I): CB 34.994 34.994 36.340 -1.346 RESID 14 (I): H 7.650 7.650 7.154 0.496 RESID 15 (W): N 120.828 120.828 117.613 3.215 RESID 15 (W): HA 4.053 4.053 4.618 -0.565 RESID 15 (W): CA 60.590 60.590 57.589 3.002 RESID 15 (W): CB 28.444 28.444 28.686 -0.242 RESID 15 (W): H 7.759 7.759 7.139 0.620 RESID 16 (K): N 119.063 119.063 122.231 -3.168 RESID 16 (K): HA 3.490 3.490 4.152 -0.662 RESID 16 (K): CA 59.969 59.969 58.153 1.816 RESID 16 (K): CB 32.178 32.178 32.006 0.172 RESID 16 (K): H 7.963 7.963 7.726 0.237 RESID 17 (I): N 120.609 120.609 119.477 1.132 RESID 17 (I): HA 3.611 3.611 3.841 -0.230 RESID 17 (I): CA 63.456 63.456 64.362 -0.906 RESID 17 (I): CB 36.298 36.298 37.486 -1.188 RESID 17 (I): H 7.630 7.630 8.466 -0.836 RESID 18 (K): N 121.687 121.687 119.028 2.659 RESID 18 (K): HA 3.583 3.583 4.014 -0.431 RESID 18 (K): CA 60.930 60.930 59.516 1.414 RESID 18 (K): CB 32.082 32.082 31.546 0.536 RESID 18 (K): H 8.297 8.297 7.807 0.490 RESID 19 (K): N 119.253 119.253 118.490 0.763 RESID 19 (K): HA 3.617 3.617 4.158 -0.541 RESID 19 (K): CA 58.985 58.985 58.572 0.413 RESID 19 (K): CB 31.859 31.859 32.384 -0.525 RESID 19 (K): H 7.685 7.685 7.699 -0.014 RESID 20 (L): N 123.001 123.001 121.984 1.017 RESID 20 (L): HA 3.825 3.825 4.079 -0.254 RESID 20 (L): CA 57.781 57.781 57.793 -0.012 RESID 20 (L): CB 41.411 41.411 41.771 -0.360 RESID 20 (L): H 7.509 7.509 7.344 0.165 RESID 21 (I): N 119.392 119.392 119.283 0.109 RESID 21 (I): HA 3.070 3.070 3.767 -0.697 RESID 21 (I): CA 66.495 66.495 62.887 3.608 RESID 21 (I): CB 38.203 38.203 37.076 1.127 RESID 21 (I): H 8.474 8.474 8.287 0.187 RESID 22 (K): N 117.524 117.524 119.266 -1.742 RESID 22 (K): HA 3.806 3.806 4.059 -0.253 RESID 22 (K): CA 58.813 58.813 59.248 -0.435 RESID 22 (K): CB 31.887 31.887 32.264 -0.377 RESID 22 (K): H 7.300 7.300 7.597 -0.297 RESID 23 (S): N 114.880 114.880 114.464 0.416 RESID 23 (S): HA 4.008 4.008 4.299 -0.291 RESID 23 (S): CA 61.106 61.106 61.220 -0.114 RESID 23 (S): CB 62.587 62.587 63.675 -1.088 RESID 23 (S): H 7.653 7.653 7.476 0.177 RESID 24 (L): N 121.607 121.607 122.008 -0.401 RESID 24 (L): HA 3.872 3.872 3.425 0.447 RESID 24 (L): CA 56.863 56.863 57.917 -1.054 RESID 24 (L): CB 41.289 41.289 41.290 -0.001 RESID 24 (L): H 8.158 8.158 7.859 0.299 RESID 25 (E): N 119.392 119.392 117.588 1.804 RESID 25 (E): HA 3.881 3.881 4.155 -0.274 RESID 25 (E): CA 58.583 58.583 58.665 -0.082 RESID 25 (E): CB 29.180 29.180 29.368 -0.188 RESID 25 (E): H 8.344 8.344 7.779 0.565 RESID 26 (A): N 119.228 119.228 119.556 -0.328 RESID 26 (A): HA 4.117 4.117 4.395 -0.278 RESID 26 (A): CA 51.990 51.990 51.668 0.322 RESID 26 (A): CB 18.953 18.953 19.377 -0.424 RESID 26 (A): H 7.154 7.154 7.450 -0.296 RESID 27 (A): N 121.417 121.417 123.440 -2.023 RESID 27 (A): HA 4.070 4.070 4.285 -0.215 RESID 27 (A): CA 52.468 52.468 53.159 -0.691 RESID 27 (A): CB 19.303 19.303 19.324 -0.021 RESID 27 (A): H 6.833 6.833 7.492 -0.659 RESID 28 (R): N 123.986 123.986 121.583 2.403 RESID 28 (R): HA 4.496 4.496 4.498 -0.002 RESID 28 (R): CA 54.169 54.169 55.159 -0.990 RESID 28 (R): CB 32.961 32.961 32.809 0.152 RESID 28 (R): H 8.679 8.679 8.131 0.548 RESID 29 (G): N 109.466 109.466 108.457 1.009 RESID 29 (G): CA 44.389 44.389 44.971 -0.582 RESID 29 (G): H 8.091 8.091 8.230 -0.139 RESID 30 (N): N 120.048 120.048 117.065 2.983 RESID 30 (N): HA 4.655 4.655 4.599 0.056 RESID 30 (N): CA 51.629 51.629 53.101 -1.472 RESID 30 (N): CB 37.802 37.802 39.118 -1.316 RESID 30 (N): H 8.419 8.419 8.624 -0.205 RESID 31 (G): N 110.450 110.450 105.931 4.519 RESID 31 (G): CA 44.686 44.686 45.451 -0.765 RESID 31 (G): H 8.071 8.071 8.584 -0.513 RESID 32 (T): N 112.929 112.929 117.636 -4.707 RESID 32 (T): HA 4.993 4.993 4.537 0.456 RESID 32 (T): CA 59.598 59.598 60.531 -0.933 RESID 32 (T): H 7.747 7.747 7.697 0.050 RESID 33 (S): N 115.208 115.208 115.344 -0.136 RESID 33 (S): HA 4.335 4.335 4.749 -0.414 RESID 33 (S): CA 58.067 58.067 57.347 0.720 RESID 33 (S): CB 64.572 64.572 64.800 -0.228 RESID 33 (S): H 7.701 7.701 8.669 -0.968 RESID 34 (M): N 120.869 120.869 120.045 0.824 RESID 34 (M): HA 4.666 4.666 4.990 -0.324 RESID 34 (M): CA 54.799 54.799 53.065 1.734 RESID 34 (M): CB 34.700 34.700 34.161 0.539 RESID 34 (M): H 8.679 8.679 8.302 0.377 RESID 35 (I): N 126.806 126.806 120.813 5.993 RESID 35 (I): HA 5.170 5.170 3.141 2.029 RESID 35 (I): CA 59.902 59.902 59.870 0.032 RESID 35 (I): CB 39.673 39.673 41.121 -1.448 RESID 35 (I): H 9.562 9.562 8.256 1.306 RESID 36 (S): N 122.217 122.217 122.737 -0.520 RESID 36 (S): HA 4.968 4.968 5.062 -0.094 RESID 36 (S): CA 56.602 56.602 57.173 -0.571 RESID 36 (S): CB 64.572 64.572 64.428 0.144 RESID 36 (S): H 8.422 8.422 8.058 0.364 RESID 37 (L): N 128.938 128.938 124.133 4.805 RESID 37 (L): HA 4.981 4.981 4.882 0.099 RESID 37 (L): CA 53.481 53.481 52.902 0.579 RESID 37 (L): CB 45.376 45.376 45.688 -0.312 RESID 37 (L): H 8.916 8.916 7.667 1.249 RESID 38 (I): N 128.296 128.296 115.438 12.858 RESID 38 (I): HA 4.972 4.972 4.966 0.006 RESID 38 (I): CA 59.845 59.845 59.752 0.093 RESID 38 (I): CB 39.005 39.005 41.079 -2.074 RESID 38 (I): H 8.740 8.740 8.521 0.219 RESID 39 (I): N 125.429 125.429 124.002 1.427 RESID 39 (I): HA 4.399 4.399 4.644 -0.245 RESID 39 (I): CA 57.723 57.723 58.505 -0.783 RESID 39 (I): CB 40.661 40.661 38.482 2.179 RESID 39 (I): H 8.960 8.960 8.089 0.871 RESID 40 (P): HA 4.407 4.407 4.799 -0.392 RESID 40 (P): CA 67.182 67.182 61.557 5.625 RESID 40 (P): CB 31.372 31.372 31.098 0.274 RESID 41 (P): HA 3.821 3.821 4.537 -0.716 RESID 41 (P): CA 67.815 67.815 64.688 3.127 RESID 41 (P): CB 32.177 32.177 31.911 0.266 RESID 42 (K): N 113.683 113.683 116.194 -2.511 RESID 42 (K): HA 3.956 3.956 4.389 -0.433 RESID 42 (K): CA 56.806 56.806 55.899 0.907 RESID 42 (K): CB 30.182 30.182 32.087 -1.905 RESID 42 (K): H 8.004 8.004 8.279 -0.275 RESID 43 (D): N 121.628 121.628 118.864 2.764 RESID 43 (D): HA 4.435 4.435 4.756 -0.321 RESID 43 (D): CA 52.506 52.506 52.727 -0.221 RESID 43 (D): CB 42.215 42.215 43.519 -1.304 RESID 43 (D): H 7.290 7.290 7.518 -0.228 RESID 44 (Q): N 117.587 117.587 118.813 -1.226 RESID 44 (Q): HA 4.537 4.537 4.597 -0.060 RESID 44 (Q): CA 53.939 53.939 54.474 -0.535 RESID 44 (Q): CB 31.544 31.544 31.921 -0.376 RESID 44 (Q): H 9.610 9.610 8.425 1.185 RESID 45 (I): N 126.939 126.939 124.271 2.668 RESID 45 (I): HA 3.301 3.301 3.693 -0.392 RESID 45 (I): CA 63.284 63.284 64.421 -1.137 RESID 45 (I): CB 35.633 35.633 37.476 -1.843 RESID 45 (I): H 8.806 8.806 8.905 -0.099 RESID 46 (S): N 113.239 113.239 114.683 -1.444 RESID 46 (S): HA 3.931 3.931 4.201 -0.270 RESID 46 (S): CA 60.762 60.762 61.339 -0.577 RESID 46 (S): CB 61.464 61.464 62.703 -1.239 RESID 46 (S): H 8.476 8.476 8.335 0.141 RESID 47 (R): N 124.530 124.530 122.754 1.776 RESID 47 (R): HA 3.791 3.791 4.008 -0.217 RESID 47 (R): CA 58.927 58.927 58.905 0.022 RESID 47 (R): CB 30.583 30.583 29.560 1.023 RESID 47 (R): H 6.731 6.731 7.634 -0.903 RESID 48 (V): N 121.935 121.935 119.066 2.869 RESID 48 (V): HA 3.147 3.147 3.625 -0.478 RESID 48 (V): CA 66.208 66.208 66.823 -0.615 RESID 48 (V): CB 31.468 31.468 31.798 -0.330 RESID 48 (V): H 7.257 7.257 7.621 -0.364 RESID 49 (A): N 122.345 122.345 119.705 2.640 RESID 49 (A): HA 3.882 3.882 4.029 -0.147 RESID 49 (A): CA 55.143 55.143 54.904 0.239 RESID 49 (A): CB 17.650 17.650 18.235 -0.585 RESID 49 (A): H 8.864 8.864 7.733 1.131 RESID 50 (K): N 120.376 120.376 119.915 0.461 RESID 50 (K): HA 3.903 3.903 4.162 -0.259 RESID 50 (K): CA 58.927 58.927 58.709 0.218 RESID 50 (K): CB 31.586 31.586 32.423 -0.837 RESID 50 (K): H 7.380 7.380 7.840 -0.460 RESID 51 (M): N 121.641 121.641 117.937 3.704 RESID 51 (M): HA 3.935 3.935 4.171 -0.236 RESID 51 (M): CA 58.927 58.927 58.680 0.247 RESID 51 (M): CB 30.734 30.734 32.094 -1.360 RESID 51 (M): H 7.508 7.508 8.016 -0.508 RESID 52 (L): N 120.125 120.125 120.009 0.116 RESID 52 (L): HA 3.657 3.657 4.260 -0.603 RESID 52 (L): CA 57.437 57.437 57.070 0.367 RESID 52 (L): CB 41.554 41.554 41.644 -0.090 RESID 52 (L): H 8.203 8.203 7.828 0.375 RESID 53 (A): N 123.639 123.639 122.302 1.337 RESID 53 (A): HA 3.945 3.945 3.866 0.079 RESID 53 (A): CA 54.799 54.799 55.402 -0.603 RESID 53 (A): CB 17.249 17.249 17.644 -0.395 RESID 53 (A): H 7.775 7.775 7.491 0.284 RESID 54 (D): N 123.165 123.165 118.183 4.982 RESID 54 (D): HA 4.329 4.329 4.410 -0.081 RESID 54 (D): CA 57.207 57.207 57.581 -0.374 RESID 54 (D): CB 39.105 39.105 40.944 -1.839 RESID 54 (D): H 8.156 8.156 7.686 0.470 RESID 55 (E): N 122.017 122.017 119.183 2.834 RESID 55 (E): HA 3.876 3.876 4.050 -0.174 RESID 55 (E): CA 58.583 58.583 58.897 -0.314 RESID 55 (E): CB 29.019 29.019 29.387 -0.368 RESID 55 (E): H 8.221 8.221 7.637 0.584 RESID 56 (F): N 123.334 123.334 121.594 1.740 RESID 56 (F): HA 4.681 4.681 4.206 0.475 RESID 56 (F): CA 61.515 61.515 61.449 0.066 RESID 56 (F): CB 39.212 39.212 38.868 0.344 RESID 56 (F): H 8.711 8.711 8.338 0.373 RESID 57 (G): N 107.156 107.156 105.315 1.841 RESID 57 (G): CA 47.483 47.483 47.425 0.058 RESID 57 (G): H 7.985 7.985 8.048 -0.063 RESID 58 (T): N 118.940 118.940 117.524 1.416 RESID 58 (T): HA 4.062 4.062 4.165 -0.103 RESID 58 (T): CA 65.406 65.406 65.670 -0.264 RESID 58 (T): CB 68.408 68.408 69.005 -0.597 RESID 58 (T): H 7.992 7.992 7.703 0.289 RESID 59 (A): N 126.365 126.365 124.041 2.324 RESID 59 (A): HA 3.928 3.928 4.235 -0.307 RESID 59 (A): CA 53.939 53.939 54.443 -0.504 RESID 59 (A): CB 18.151 18.151 17.908 0.243 RESID 59 (A): H 8.351 8.351 7.722 0.629 RESID 60 (S): N 112.435 112.435 112.638 -0.203 RESID 60 (S): HA 4.632 4.632 4.121 0.511 RESID 60 (S): CA 61.220 61.220 59.381 1.839 RESID 60 (S): CB 62.686 62.686 62.821 -0.135 RESID 60 (S): H 7.459 7.459 7.635 -0.176 RESID 61 (N): N 116.971 116.971 118.527 -1.556 RESID 61 (N): HA 4.513 4.513 4.607 -0.094 RESID 61 (N): CA 53.022 53.022 54.066 -1.044 RESID 61 (N): CB 39.005 39.005 39.129 -0.124 RESID 61 (N): H 7.372 7.372 7.472 -0.100 RESID 62 (I): N 123.980 123.980 121.617 2.363 RESID 62 (I): HA 3.636 3.636 3.851 -0.215 RESID 62 (I): CA 63.428 63.428 62.384 1.044 RESID 62 (I): CB 38.430 38.430 38.892 -0.461 RESID 62 (I): H 7.461 7.461 7.273 0.188 RESID 63 (K): N 128.982 128.982 125.777 3.205 RESID 63 (K): HA 3.797 3.797 4.117 -0.320 RESID 63 (K): CA 58.698 58.698 57.888 0.810 RESID 63 (K): CB 32.706 32.706 32.618 0.088 RESID 63 (K): H 8.417 8.417 8.387 0.030 RESID 64 (S): N 114.306 114.306 118.319 -4.013 RESID 64 (S): HA 4.616 4.616 4.520 0.096 RESID 64 (S): CA 56.749 56.749 57.143 -0.394 RESID 64 (S): CB 62.962 62.962 63.372 -0.410 RESID 64 (S): H 7.599 7.599 8.129 -0.530 RESID 65 (R): N 132.125 132.125 128.095 4.030 RESID 65 (R): HA 4.306 4.306 3.943 0.363 RESID 65 (R): CA 59.902 59.902 59.516 0.386 RESID 65 (R): CB 33.098 33.098 29.591 3.507 RESID 65 (R): H 8.689 8.689 8.800 -0.111 RESID 66 (V): N 116.947 116.947 118.985 -2.038 RESID 66 (V): HA 3.551 3.551 3.637 -0.086 RESID 66 (V): CA 65.463 65.463 66.324 -0.861 RESID 66 (V): CB 31.586 31.586 30.701 0.885 RESID 66 (V): H 7.946 7.946 8.361 -0.415 RESID 67 (N): N 119.499 119.499 117.329 2.170 RESID 67 (N): HA 4.412 4.412 4.353 0.059 RESID 67 (N): CA 55.373 55.373 56.118 -0.745 RESID 67 (N): CB 38.036 38.036 38.214 -0.178 RESID 67 (N): H 7.386 7.386 7.768 -0.382 RESID 68 (R): N 122.132 122.132 121.614 0.518 RESID 68 (R): HA 3.594 3.594 3.904 -0.310 RESID 68 (R): CA 59.798 59.798 59.346 0.452 RESID 68 (R): CB 30.559 30.559 29.995 0.564 RESID 68 (R): H 8.566 8.566 7.659 0.907 RESID 69 (L): N 116.564 116.564 118.866 -2.302 RESID 69 (L): HA 3.783 3.783 4.093 -0.310 RESID 69 (L): CA 57.895 57.895 57.938 -0.043 RESID 69 (L): CB 40.609 40.609 40.638 -0.028 RESID 69 (L): H 8.167 8.167 8.579 -0.412 RESID 70 (S): N 116.805 116.805 113.125 3.680 RESID 70 (S): HA 4.132 4.132 4.269 -0.137 RESID 70 (S): CA 61.450 61.450 61.186 0.264 RESID 70 (S): CB 62.635 62.635 62.964 -0.329 RESID 70 (S): H 7.589 7.589 7.545 0.044 RESID 71 (V): N 124.991 124.991 121.663 3.328 RESID 71 (V): HA 3.483 3.483 3.968 -0.485 RESID 71 (V): CA 66.839 66.839 65.332 1.507 RESID 71 (V): CB 31.649 31.649 31.852 -0.203 RESID 71 (V): H 7.934 7.934 8.135 -0.201 RESID 72 (L): N 118.680 118.680 120.280 -1.600 RESID 72 (L): HA 3.721 3.721 4.018 -0.297 RESID 72 (L): CA 58.239 58.239 58.326 -0.087 RESID 72 (L): CB 40.298 40.298 40.451 -0.153 RESID 72 (L): H 8.354 8.354 8.934 -0.580 RESID 73 (G): N 106.674 106.674 105.517 1.157 RESID 73 (G): CA 46.945 46.945 46.817 0.128 RESID 73 (G): H 8.052 8.052 8.168 -0.116 RESID 74 (A): N 127.313 127.313 125.182 2.131 RESID 74 (A): HA 4.153 4.153 4.178 -0.025 RESID 74 (A): CA 55.373 55.373 54.072 1.301 RESID 74 (A): CB 17.806 17.806 18.549 -0.743 RESID 74 (A): H 7.784 7.784 7.429 0.355 RESID 75 (I): N 119.310 119.310 118.936 0.374 RESID 75 (I): HA 3.362 3.362 3.664 -0.302 RESID 75 (I): CA 66.610 66.610 66.031 0.579 RESID 75 (I): CB 38.424 38.424 38.261 0.163 RESID 75 (I): H 8.638 8.638 8.777 -0.139 RESID 76 (T): N 116.205 116.205 112.226 3.979 RESID 76 (T): HA 4.227 4.227 3.946 0.281 RESID 76 (T): CA 66.782 66.782 66.645 0.137 RESID 76 (T): CB 68.478 68.478 68.415 0.063 RESID 76 (T): H 8.317 8.317 7.940 0.377 RESID 77 (S): N 118.405 118.405 118.110 0.295 RESID 77 (S): HA 4.173 4.173 4.214 -0.041 RESID 77 (S): CA 62.482 62.482 62.066 0.416 RESID 77 (S): CB 63.484 63.484 63.181 0.303 RESID 77 (S): H 7.843 7.843 7.583 0.260 RESID 78 (V): N 124.171 124.171 121.880 2.291 RESID 78 (V): HA 3.573 3.573 3.778 -0.205 RESID 78 (V): CA 66.724 66.724 66.052 0.672 RESID 78 (V): CB 30.984 30.984 31.853 -0.869 RESID 78 (V): H 8.153 8.153 7.918 0.235 RESID 79 (Q): N 120.008 120.008 118.969 1.039 RESID 79 (Q): HA 3.929 3.929 3.871 0.058 RESID 79 (Q): CA 59.386 59.386 59.778 -0.391 RESID 79 (Q): CB 28.779 28.779 28.507 0.272 RESID 79 (Q): H 8.688 8.688 8.651 0.037 RESID 80 (Q): N 116.870 116.870 117.002 -0.132 RESID 80 (Q): HA 3.775 3.775 4.110 -0.335 RESID 80 (Q): CA 58.526 58.526 58.531 -0.005 RESID 80 (Q): CB 27.977 27.977 28.576 -0.599 RESID 80 (Q): H 7.850 7.850 7.782 0.068 RESID 81 (R): N 119.074 119.074 119.953 -0.879 RESID 81 (R): HA 3.992 3.992 4.142 -0.150 RESID 81 (R): CA 56.634 56.634 58.805 -2.171 RESID 81 (R): CB 28.322 28.322 30.455 -2.133 RESID 81 (R): H 7.520 7.520 7.748 -0.228 RESID 82 (L): N 117.238 117.238 119.093 -1.855 RESID 82 (L): HA 3.891 3.891 4.273 -0.382 RESID 82 (L): CA 57.437 57.437 58.106 -0.669 RESID 82 (L): CB 40.810 40.810 41.368 -0.558 RESID 82 (L): H 8.189 8.189 8.193 -0.004 RESID 83 (K): N 114.899 114.899 118.514 -3.615 RESID 83 (K): HA 3.945 3.945 4.125 -0.180 RESID 83 (K): CA 57.666 57.666 59.077 -1.411 RESID 83 (K): CB 31.987 31.987 31.975 0.012 RESID 83 (K): H 7.064 7.064 7.633 -0.569 RESID 84 (L): N 117.840 117.840 119.680 -1.840 RESID 84 (L): HA 3.873 3.873 4.062 -0.189 RESID 84 (L): CA 55.315 55.315 56.924 -1.609 RESID 84 (L): CB 40.929 40.929 41.703 -0.774 RESID 84 (L): H 7.271 7.271 7.452 -0.181 RESID 85 (Y): N 119.720 119.720 117.354 2.366 RESID 85 (Y): HA 4.255 4.255 4.351 -0.096 RESID 85 (Y): CA 58.067 58.067 59.445 -1.378 RESID 85 (Y): CB 39.068 39.068 38.721 0.346 RESID 85 (Y): H 7.633 7.633 7.419 0.214 RESID 86 (N): N 119.638 119.638 113.927 5.711 RESID 86 (N): HA 4.474 4.474 4.367 0.107 RESID 86 (N): CA 53.882 53.882 54.185 -0.303 RESID 86 (N): CB 38.742 38.742 38.279 0.463 RESID 86 (N): H 8.622 8.622 8.483 0.139 RESID 87 (K): N 116.321 116.321 118.417 -2.096 RESID 87 (K): HA 4.498 4.498 4.488 0.010 RESID 87 (K): CA 54.169 54.169 54.987 -0.818 RESID 87 (K): CB 34.673 34.673 35.135 -0.462 RESID 87 (K): H 7.631 7.631 7.929 -0.298 RESID 88 (V): N 125.141 125.141 118.616 6.525 RESID 88 (V): HA 3.622 3.622 4.494 -0.872 RESID 88 (V): CA 61.966 61.966 56.896 5.070 RESID 88 (V): CB 32.288 32.288 30.283 2.005 RESID 88 (V): H 8.357 8.357 8.363 -0.006 RESID 89 (P): HA 4.253 4.253 4.744 -0.491 RESID 89 (P): CA 63.340 63.340 61.506 1.834 RESID 89 (P): CB 31.554 31.554 31.012 0.542 RESID 90 (P): HA 4.500 4.500 4.221 0.279 RESID 90 (P): CA 65.979 65.979 65.203 0.776 RESID 90 (P): CB 32.188 32.188 32.023 0.165 RESID 91 (N): N 112.735 112.735 116.290 -3.555 RESID 91 (N): HA 4.655 4.655 4.550 0.105 RESID 91 (N): CA 51.875 51.875 53.571 -1.696 RESID 91 (N): CB 37.443 37.443 38.224 -0.781 RESID 91 (N): H 9.163 9.163 8.453 0.710 RESID 92 (G): N 108.893 108.893 105.102 3.791 RESID 92 (G): CA 43.441 43.441 44.569 -1.127 RESID 92 (G): H 7.898 7.898 7.086 0.812 RESID 93 (L): N 117.751 117.751 126.493 -8.742 RESID 93 (L): HA 4.324 4.324 4.238 0.086 RESID 93 (L): CA 53.767 53.767 54.185 -0.419 RESID 93 (L): CB 47.527 47.527 42.114 5.413 RESID 93 (L): H 8.508 8.508 7.633 0.875 RESID 94 (V): N 126.296 126.296 128.223 -1.927 RESID 94 (V): HA 4.350 4.350 4.696 -0.346 RESID 94 (V): CA 60.475 60.475 61.559 -1.084 RESID 94 (V): CB 32.168 32.168 32.747 -0.579 RESID 94 (V): H 8.168 8.168 7.786 0.382 RESID 95 (V): N 125.531 125.531 121.832 3.699 RESID 95 (V): HA 4.140 4.140 4.879 -0.739 RESID 95 (V): CA 60.303 60.303 60.782 -0.479 RESID 95 (V): CB 35.195 35.195 34.835 0.360 RESID 95 (V): H 8.744 8.744 8.266 0.478 RESID 96 (Y): N 123.577 123.577 124.182 -0.605 RESID 96 (Y): HA 5.332 5.332 5.594 -0.262 RESID 96 (Y): CA 56.577 56.577 55.942 0.635 RESID 96 (Y): CB 40.620 40.620 41.526 -0.906 RESID 96 (Y): H 8.698 8.698 9.348 -0.650 RESID 97 (C): N 120.144 120.144 123.636 -3.492 RESID 97 (C): HA 5.548 5.548 5.791 -0.243 RESID 97 (C): CA 56.577 56.577 57.483 -0.906 RESID 97 (C): CB 31.786 31.786 30.352 1.435 RESID 97 (C): H 8.796 8.796 8.247 0.549 RESID 98 (G): N 112.534 112.534 114.965 -2.431 RESID 98 (G): CA 45.798 45.798 45.481 0.317 RESID 98 (G): H 8.776 8.776 8.343 0.433 RESID 99 (T): N 119.083 119.083 116.396 2.687 RESID 99 (T): HA 4.821 4.821 5.444 -0.623 RESID 99 (T): CA 62.294 62.294 62.038 0.256 RESID 99 (T): CB 69.781 69.781 70.873 -1.091 RESID 99 (T): H 8.168 8.168 8.495 -0.327 RESID 100 (I): N 122.250 122.250 124.044 -1.794 RESID 100 (I): HA 4.577 4.577 4.719 -0.142 RESID 100 (I): CA 58.583 58.583 58.762 -0.179 RESID 100 (I): CB 40.509 40.509 40.706 -0.197 RESID 100 (I): H 8.838 8.838 8.413 0.425 RESID 101 (V): N 120.622 120.622 124.504 -3.882 RESID 101 (V): HA 4.650 4.650 4.884 -0.234 RESID 101 (V): CA 60.590 60.590 59.384 1.206 RESID 101 (V): CB 32.889 32.889 34.769 -1.880 RESID 101 (V): H 8.310 8.310 8.436 -0.126 RESID 102 (T): N 118.661 118.661 121.071 -2.410 RESID 102 (T): HA 4.658 4.658 4.628 0.030 RESID 102 (T): CA 60.590 60.590 60.359 0.230 RESID 102 (T): CB 71.189 71.189 70.047 1.142 RESID 102 (T): H 8.867 8.867 8.192 0.675 RESID 103 (E): N 121.906 121.906 120.728 1.178 RESID 103 (E): HA 3.918 3.918 4.129 -0.211 RESID 103 (E): CA 58.927 58.927 58.522 0.405 RESID 103 (E): CB 28.930 28.930 29.101 -0.171 RESID 103 (E): H 9.243 9.243 8.788 0.455 RESID 104 (E): N 116.013 116.013 117.783 -1.770 RESID 104 (E): HA 4.174 4.174 4.167 0.007 RESID 104 (E): CA 56.233 56.233 56.225 0.008 RESID 104 (E): CB 29.467 29.467 29.374 0.093 RESID 104 (E): H 7.716 7.716 7.724 -0.008 RESID 105 (G): N 109.001 109.001 107.656 1.345 RESID 105 (G): CA 44.705 44.705 45.285 -0.580 RESID 105 (G): H 8.045 8.045 7.919 0.126 RESID 106 (K): N 119.559 119.559 118.985 0.574 RESID 106 (K): HA 4.331 4.331 4.657 -0.326 RESID 106 (K): CA 54.455 54.455 54.440 0.015 RESID 106 (K): CB 33.422 33.422 33.803 -0.381 RESID 106 (K): H 6.924 6.924 7.549 -0.625 RESID 107 (E): N 121.771 121.771 124.032 -2.261 RESID 107 (E): HA 4.954 4.954 4.352 0.602 RESID 107 (E): CA 55.602 55.602 56.350 -0.748 RESID 107 (E): CB 31.285 31.285 30.767 0.518 RESID 107 (E): H 8.371 8.371 8.741 -0.370 RESID 108 (K): N 125.216 125.216 122.074 3.142 RESID 108 (K): HA 4.440 4.440 4.481 -0.041 RESID 108 (K): CA 55.086 55.086 55.225 -0.139 RESID 108 (K): CB 35.915 35.915 34.790 1.125 RESID 108 (K): H 8.946 8.946 8.361 0.585 RESID 109 (K): N 125.136 125.136 128.963 -3.827 RESID 109 (K): HA 4.636 4.636 4.389 0.247 RESID 109 (K): CA 55.774 55.774 56.461 -0.687 RESID 109 (K): CB 32.800 32.800 32.654 0.145 RESID 109 (K): H 8.548 8.548 8.640 -0.092 RESID 110 (V): N 125.626 125.626 127.852 -2.226 RESID 110 (V): HA 4.076 4.076 4.070 0.006 RESID 110 (V): CA 61.564 61.564 62.620 -1.056 RESID 110 (V): CB 33.892 33.892 31.948 1.944 RESID 110 (V): H 8.850 8.850 8.981 -0.131 RESID 111 (N): N 126.837 126.837 127.093 -0.256 RESID 111 (N): HA 5.288 5.288 5.343 -0.055 RESID 111 (N): CA 53.309 53.309 52.446 0.863 RESID 111 (N): CB 40.469 40.469 40.652 -0.183 RESID 111 (N): H 8.711 8.711 8.439 0.272 RESID 112 (I): N 125.729 125.729 123.637 2.092 RESID 112 (I): HA 4.384 4.384 4.468 -0.084 RESID 112 (I): CA 60.189 60.189 60.808 -0.619 RESID 112 (I): CB 41.852 41.852 41.716 0.136 RESID 112 (I): H 8.931 8.931 8.639 0.292 RESID 113 (D): N 122.734 122.734 123.889 -1.155 RESID 113 (D): HA 5.790 5.790 5.924 -0.134 RESID 113 (D): CA 52.205 52.205 53.484 -1.279 RESID 113 (D): CB 43.521 43.521 43.600 -0.079 RESID 113 (D): H 8.116 8.116 8.405 -0.289 RESID 114 (F): N 116.385 116.385 117.875 -1.490 RESID 114 (F): HA 4.703 4.703 4.879 -0.176 RESID 114 (F): CA 56.462 56.462 56.666 -0.203 RESID 114 (F): CB 39.707 39.707 40.281 -0.574 RESID 114 (F): H 8.613 8.613 8.203 0.410 RESID 115 (E): N 124.642 124.642 120.227 4.415 RESID 115 (E): HA 4.793 4.793 4.446 0.347 RESID 115 (E): CA 51.703 51.703 52.999 -1.296 RESID 115 (E): CB 31.125 31.125 29.665 1.460 RESID 115 (E): H 8.591 8.591 8.280 0.311 RESID 116 (P): HA 4.583 4.583 4.238 0.345 RESID 116 (P): CA 62.351 62.351 62.370 -0.019 RESID 116 (P): CB 30.962 30.962 32.411 -1.449 RESID 117 (F): N 116.676 116.676 112.385 4.291 RESID 117 (F): HA 4.194 4.194 4.590 -0.396 RESID 117 (F): CA 58.639 58.639 57.949 0.690 RESID 117 (F): CB 38.752 38.752 40.218 -1.466 RESID 117 (F): H 7.842 7.842 8.138 -0.296 RESID 118 (K): N 118.589 118.589 119.502 -0.913 RESID 118 (K): HA 4.183 4.183 4.332 -0.149 RESID 118 (K): CA 52.334 52.334 52.512 -0.178 RESID 118 (K): CB 34.193 34.193 32.001 2.192 RESID 118 (K): H 6.889 6.889 7.211 -0.322 RESID 119 (P): HA 4.523 4.523 4.525 -0.002 RESID 119 (P): CA 62.616 62.616 62.225 0.391 RESID 119 (P): CB 32.172 32.172 32.457 -0.285 RESID 120 (I): N 121.968 121.968 122.666 -0.698 RESID 120 (I): HA 3.906 3.906 4.156 -0.250 RESID 120 (I): CA 60.418 60.418 58.629 1.789 RESID 120 (I): CB 38.805 38.805 37.636 1.169 RESID 120 (I): H 7.440 7.440 7.704 -0.264 RESID 121 (N): N 120.951 120.951 127.285 -6.334 RESID 121 (N): HA 4.632 4.632 4.461 0.171 RESID 121 (N): CA 53.882 53.882 55.137 -1.255 RESID 121 (N): CB 39.298 39.298 38.713 0.585 RESID 121 (N): H 8.112 8.112 8.787 -0.675 RESID 122 (Q): N 118.826 118.826 116.325 2.501 RESID 122 (Q): HA 4.412 4.412 4.370 0.042 RESID 122 (Q): CA 54.398 54.398 55.020 -0.622 RESID 122 (Q): CB 31.486 31.486 29.896 1.590 RESID 122 (Q): H 7.009 7.009 7.710 -0.701 RESID 123 (F): N 122.795 122.795 117.840 4.955 RESID 123 (F): HA 4.714 4.714 4.415 0.299 RESID 123 (F): CA 57.207 57.207 57.776 -0.569 RESID 123 (F): CB 39.718 39.718 38.981 0.737 RESID 123 (F): H 8.335 8.335 8.576 -0.241 RESID 124 (M): N 126.990 126.990 126.587 0.403 RESID 124 (M): HA 3.984 3.984 4.441 -0.457 RESID 124 (M): CA 54.799 54.799 54.446 0.353 RESID 124 (M): CB 37.330 37.330 36.394 0.936 RESID 124 (M): H 7.992 7.992 8.412 -0.420 RESID 125 (Y): N 122.216 122.216 124.953 -2.737 RESID 125 (Y): HA 4.904 4.904 4.534 0.370 RESID 125 (Y): CA 56.749 56.749 57.275 -0.526 RESID 125 (Y): CB 41.153 41.153 40.343 0.810 RESID 125 (Y): H 7.552 7.552 8.122 -0.570 RESID 126 (F): N 124.584 124.584 119.231 5.353 RESID 126 (F): HA 4.075 4.075 4.717 -0.642 RESID 126 (F): CA 56.405 56.405 55.885 0.520 RESID 126 (F): CB 44.419 44.419 40.672 3.747 RESID 126 (F): H 8.271 8.271 6.754 1.517 RESID 127 (C): N 124.011 124.011 120.561 3.450 RESID 127 (C): HA 4.796 4.796 4.524 0.272 RESID 127 (C): CA 57.840 57.840 58.299 -0.459 RESID 127 (C): CB 25.931 25.931 30.907 -4.976 RESID 127 (C): H 8.442 8.442 8.889 -0.447 RESID 128 (D): N 127.486 127.486 121.857 5.629 RESID 128 (D): HA 5.006 5.006 4.579 0.427 RESID 128 (D): CA 52.506 52.506 54.971 -2.465 RESID 128 (D): CB 44.396 44.396 42.411 1.985 RESID 128 (D): H 8.907 8.907 8.435 0.471 RESID 129 (N): N 119.092 119.092 117.698 1.394 RESID 129 (N): HA 4.664 4.664 4.384 0.280 RESID 129 (N): CA 52.735 52.735 54.430 -1.695 RESID 129 (N): CB 37.902 37.902 38.023 -0.121 RESID 129 (N): H 9.136 9.136 8.413 0.723 RESID 130 (K): N 114.367 114.367 113.594 0.773 RESID 130 (K): HA 4.163 4.163 4.438 -0.275 RESID 130 (K): CA 54.226 54.226 55.312 -1.086 RESID 130 (K): CB 34.092 34.092 34.458 -0.366 RESID 130 (K): H 7.115 7.115 7.167 -0.052 RESID 131 (F): N 121.117 121.117 119.665 1.452 RESID 131 (F): HA 4.515 4.515 4.646 -0.131 RESID 131 (F): CA 57.150 57.150 58.558 -1.408 RESID 131 (F): CB 39.089 39.089 40.462 -1.373 RESID 131 (F): H 9.291 9.291 8.718 0.573 RESID 132 (H): N 121.897 121.897 123.387 -1.490 RESID 132 (H): HA 4.383 4.383 4.901 -0.518 RESID 132 (H): CA 56.003 56.003 55.525 0.478 RESID 132 (H): CB 28.343 28.343 30.643 -2.300 RESID 132 (H): H 9.026 9.026 8.481 0.545 RESID 133 (T): N 117.915 117.915 118.476 -0.561 RESID 133 (T): HA 4.612 4.612 4.746 -0.134 RESID 133 (T): CA 61.679 61.679 61.488 0.191 RESID 133 (T): CB 73.856 73.856 70.978 2.878 RESID 133 (T): H 8.700 8.700 8.481 0.219 RESID 134 (E): N 129.072 129.072 127.049 2.023 RESID 134 (E): HA 3.979 3.979 4.241 -0.262 RESID 134 (E): CA 60.533 60.533 59.404 1.129 RESID 134 (E): CB 27.503 27.503 29.637 -2.134 RESID 134 (E): H 10.805 10.805 8.650 2.155 RESID 135 (A): N 122.099 122.099 122.437 -0.338 RESID 135 (A): HA 4.071 4.071 4.049 0.022 RESID 135 (A): CA 54.513 54.513 55.110 -0.597 RESID 135 (A): CB 18.761 18.761 17.780 0.981 RESID 135 (A): H 8.590 8.590 8.590 0.000 RESID 136 (L): N 116.720 116.720 117.873 -1.153 RESID 136 (L): HA 4.054 4.054 4.019 0.035 RESID 136 (L): CA 56.577 56.577 57.994 -1.417 RESID 136 (L): CB 41.311 41.311 41.465 -0.154 RESID 136 (L): H 7.471 7.471 7.798 -0.327 RESID 137 (T): N 117.177 117.177 113.180 3.997 RESID 137 (T): HA 4.005 4.005 4.070 -0.065 RESID 137 (T): CA 66.610 66.610 65.312 1.298 RESID 137 (T): CB 67.980 67.980 68.819 -0.839 RESID 137 (T): H 8.044 8.044 7.596 0.448 RESID 138 (A): N 124.719 124.719 123.801 0.918 RESID 138 (A): HA 4.001 4.001 4.313 -0.312 RESID 138 (A): CA 54.914 54.914 54.268 0.646 RESID 138 (A): CB 17.497 17.497 18.744 -1.247 RESID 138 (A): H 7.695 7.695 8.113 -0.418 RESID 139 (L): N 120.059 120.059 120.567 -0.508 RESID 139 (L): HA 3.999 3.999 3.985 0.014 RESID 139 (L): CA 57.494 57.494 57.941 -0.447 RESID 139 (L): CB 41.812 41.812 40.711 1.101 RESID 139 (L): H 7.345 7.345 8.346 -1.001 RESID 140 (L): N 117.771 117.771 118.798 -1.027 RESID 140 (L): HA 3.957 3.957 3.999 -0.042 RESID 140 (L): CA 56.978 56.978 58.764 -1.786 RESID 140 (L): CB 41.239 41.239 41.800 -0.561 RESID 140 (L): H 7.748 7.748 7.835 -0.087 RESID 141 (S): N 114.778 114.778 112.776 2.002 RESID 141 (S): HA 4.107 4.107 4.207 -0.100 RESID 141 (S): CA 60.647 60.647 60.555 0.092 RESID 141 (S): CB 62.650 62.650 62.867 -0.217 RESID 141 (S): H 7.807 7.807 7.390 0.417 RESID 142 (D): N 121.827 121.827 121.573 0.254 RESID 142 (D): HA 4.358 4.358 4.566 -0.208 RESID 142 (D): CA 56.061 56.061 55.949 0.112 RESID 142 (D): CB 40.609 40.609 41.307 -0.698 RESID 142 (D): H 7.878 7.878 8.086 -0.208 RESID 143 (L): N 120.220 120.220 119.315 0.905 RESID 143 (L): HA 3.972 3.972 4.302 -0.330 RESID 143 (L): CA 56.462 56.462 56.358 0.104 RESID 143 (L): CB 42.214 42.214 43.293 -1.079 RESID 143 (L): H 7.846 7.846 8.330 -0.484 N HA C CA CB H RESID 3 (D): -1.991 0.016 ----- -0.768 -0.510 -0.666 RESID 4 (D): 4.189 -0.545 ----- -0.254 -1.494 -0.076 RESID 5 (P): ----- -0.177 ----- -1.190 -0.450 ----- RESID 6 (S): 0.139 0.011 ----- -1.900 0.532 -0.209 RESID 7 (A): 2.551 -0.116 ----- -0.942 0.496 0.355 RESID 8 (A): 1.370 -0.199 ----- -1.502 0.021 -0.227 RESID 9 (D): 1.387 -0.077 ----- -2.822 0.021 -0.080 RESID 10 (R): 1.567 -0.393 ----- -1.451 -0.434 0.162 RESID 11 (N): 1.357 -0.159 ----- -0.780 -0.575 0.315 RESID 12 (V): 0.829 0.927 ----- -0.028 0.302 0.097 RESID 13 (E): 0.807 -0.633 ----- 5.689 0.917 -0.222 RESID 14 (I): -0.041 0.245 ----- -5.380 -1.346 0.496 RESID 15 (W): 3.215 -0.565 ----- 3.002 -0.242 0.620 RESID 16 (K): -3.168 -0.662 ----- 1.816 0.172 0.237 RESID 17 (I): 1.132 -0.230 ----- -0.906 -1.188 -0.836 RESID 18 (K): 2.659 -0.431 ----- 1.414 0.536 0.490 RESID 19 (K): 0.763 -0.541 ----- 0.413 -0.525 -0.014 RESID 20 (L): 1.017 -0.254 ----- -0.012 -0.360 0.165 RESID 21 (I): 0.109 -0.697 ----- 3.608 1.127 0.187 RESID 22 (K): -1.742 -0.253 ----- -0.435 -0.377 -0.297 RESID 23 (S): 0.416 -0.291 ----- -0.114 -1.088 0.177 RESID 24 (L): -0.401 0.447 ----- -1.054 -0.001 0.299 RESID 25 (E): 1.804 -0.274 ----- -0.082 -0.188 0.565 RESID 26 (A): -0.328 -0.278 ----- 0.322 -0.424 -0.296 RESID 27 (A): -2.023 -0.215 ----- -0.691 -0.021 -0.659 RESID 28 (R): 2.403 -0.002 ----- -0.990 0.152 0.548 RESID 29 (G): 1.009 ----- ----- -0.582 ----- -0.139 RESID 30 (N): 2.983 0.056 ----- -1.472 -1.316 -0.205 RESID 31 (G): 4.519 ----- ----- -0.765 ----- -0.513 RESID 32 (T): -4.707 0.456 ----- -0.933 ----- 0.050 RESID 33 (S): -0.136 -0.414 ----- 0.720 -0.228 -0.968 RESID 34 (M): 0.824 -0.324 ----- 1.734 0.539 0.377 RESID 35 (I): 5.993 2.029 ----- 0.032 -1.448 1.306 RESID 36 (S): -0.520 -0.094 ----- -0.571 0.144 0.364 RESID 37 (L): 4.805 0.099 ----- 0.579 -0.312 1.249 RESID 38 (I): 12.858 0.006 ----- 0.093 -2.074 0.219 RESID 39 (I): 1.427 -0.245 ----- -0.783 2.179 0.871 RESID 40 (P): ----- -0.392 ----- 5.625 0.274 ----- RESID 41 (P): ----- -0.716 ----- 3.127 0.266 ----- RESID 42 (K): -2.511 -0.433 ----- 0.907 -1.905 -0.275 RESID 43 (D): 2.764 -0.321 ----- -0.221 -1.304 -0.228 RESID 44 (Q): -1.226 -0.060 ----- -0.535 -0.376 1.185 RESID 45 (I): 2.668 -0.392 ----- -1.137 -1.843 -0.099 RESID 46 (S): -1.444 -0.270 ----- -0.577 -1.239 0.141 RESID 47 (R): 1.776 -0.217 ----- 0.022 1.023 -0.903 RESID 48 (V): 2.869 -0.478 ----- -0.615 -0.330 -0.364 RESID 49 (A): 2.640 -0.147 ----- 0.239 -0.585 1.131 RESID 50 (K): 0.461 -0.259 ----- 0.218 -0.837 -0.460 RESID 51 (M): 3.704 -0.236 ----- 0.247 -1.360 -0.508 RESID 52 (L): 0.116 -0.603 ----- 0.367 -0.090 0.375 RESID 53 (A): 1.337 0.079 ----- -0.603 -0.395 0.284 RESID 54 (D): 4.982 -0.081 ----- -0.374 -1.839 0.470 RESID 55 (E): 2.834 -0.174 ----- -0.314 -0.368 0.584 RESID 56 (F): 1.740 0.475 ----- 0.066 0.344 0.373 RESID 57 (G): 1.841 ----- ----- 0.058 ----- -0.063 RESID 58 (T): 1.416 -0.103 ----- -0.264 -0.597 0.289 RESID 59 (A): 2.324 -0.307 ----- -0.504 0.243 0.629 RESID 60 (S): -0.203 0.511 ----- 1.839 -0.135 -0.176 RESID 61 (N): -1.556 -0.094 ----- -1.044 -0.124 -0.100 RESID 62 (I): 2.363 -0.215 ----- 1.044 -0.461 0.188 RESID 63 (K): 3.205 -0.320 ----- 0.810 0.088 0.030 RESID 64 (S): -4.013 0.096 ----- -0.394 -0.410 -0.530 RESID 65 (R): 4.030 0.363 ----- 0.386 3.507 -0.111 RESID 66 (V): -2.038 -0.086 ----- -0.861 0.885 -0.415 RESID 67 (N): 2.170 0.059 ----- -0.745 -0.178 -0.382 RESID 68 (R): 0.518 -0.310 ----- 0.452 0.564 0.907 RESID 69 (L): -2.302 -0.310 ----- -0.043 -0.028 -0.412 RESID 70 (S): 3.680 -0.137 ----- 0.264 -0.329 0.044 RESID 71 (V): 3.328 -0.485 ----- 1.507 -0.203 -0.201 RESID 72 (L): -1.600 -0.297 ----- -0.087 -0.153 -0.580 RESID 73 (G): 1.157 ----- ----- 0.128 ----- -0.116 RESID 74 (A): 2.131 -0.025 ----- 1.301 -0.743 0.355 RESID 75 (I): 0.374 -0.302 ----- 0.579 0.163 -0.139 RESID 76 (T): 3.979 0.281 ----- 0.137 0.063 0.377 RESID 77 (S): 0.295 -0.041 ----- 0.416 0.303 0.260 RESID 78 (V): 2.291 -0.205 ----- 0.672 -0.869 0.235 RESID 79 (Q): 1.039 0.058 ----- -0.391 0.272 0.037 RESID 80 (Q): -0.132 -0.335 ----- -0.005 -0.599 0.068 RESID 81 (R): -0.879 -0.150 ----- -2.171 -2.133 -0.228 RESID 82 (L): -1.855 -0.382 ----- -0.669 -0.558 -0.004 RESID 83 (K): -3.615 -0.180 ----- -1.411 0.012 -0.569 RESID 84 (L): -1.840 -0.189 ----- -1.609 -0.774 -0.181 RESID 85 (Y): 2.366 -0.096 ----- -1.378 0.346 0.214 RESID 86 (N): 5.711 0.107 ----- -0.303 0.463 0.139 RESID 87 (K): -2.096 0.010 ----- -0.818 -0.462 -0.298 RESID 88 (V): 6.525 -0.872 ----- 5.070 2.005 -0.006 RESID 89 (P): ----- -0.491 ----- 1.834 0.542 ----- RESID 90 (P): ----- 0.279 ----- 0.776 0.165 ----- RESID 91 (N): -3.555 0.105 ----- -1.696 -0.781 0.710 RESID 92 (G): 3.791 ----- ----- -1.127 ----- 0.812 RESID 93 (L): -8.742 0.086 ----- -0.419 5.413 0.875 RESID 94 (V): -1.927 -0.346 ----- -1.084 -0.579 0.382 RESID 95 (V): 3.699 -0.739 ----- -0.479 0.360 0.478 RESID 96 (Y): -0.605 -0.262 ----- 0.635 -0.906 -0.650 RESID 97 (C): -3.492 -0.243 ----- -0.906 1.435 0.549 RESID 98 (G): -2.431 ----- ----- 0.317 ----- 0.433 RESID 99 (T): 2.687 -0.623 ----- 0.256 -1.091 -0.327 RESID 100 (I): -1.794 -0.142 ----- -0.179 -0.197 0.425 RESID 101 (V): -3.882 -0.234 ----- 1.206 -1.880 -0.126 RESID 102 (T): -2.410 0.030 ----- 0.230 1.142 0.675 RESID 103 (E): 1.178 -0.211 ----- 0.405 -0.171 0.455 RESID 104 (E): -1.770 0.007 ----- 0.008 0.093 -0.008 RESID 105 (G): 1.345 ----- ----- -0.580 ----- 0.126 RESID 106 (K): 0.574 -0.326 ----- 0.015 -0.381 -0.625 RESID 107 (E): -2.261 0.602 ----- -0.748 0.518 -0.370 RESID 108 (K): 3.142 -0.041 ----- -0.139 1.125 0.585 RESID 109 (K): -3.827 0.247 ----- -0.687 0.145 -0.092 RESID 110 (V): -2.226 0.006 ----- -1.056 1.944 -0.131 RESID 111 (N): -0.256 -0.055 ----- 0.863 -0.183 0.272 RESID 112 (I): 2.092 -0.084 ----- -0.619 0.136 0.292 RESID 113 (D): -1.155 -0.134 ----- -1.279 -0.079 -0.289 RESID 114 (F): -1.490 -0.176 ----- -0.203 -0.574 0.410 RESID 115 (E): 4.415 0.347 ----- -1.296 1.460 0.311 RESID 116 (P): ----- 0.345 ----- -0.019 -1.449 ----- RESID 117 (F): 4.291 -0.396 ----- 0.690 -1.466 -0.296 RESID 118 (K): -0.913 -0.149 ----- -0.178 2.192 -0.322 RESID 119 (P): ----- -0.002 ----- 0.391 -0.285 ----- RESID 120 (I): -0.698 -0.250 ----- 1.789 1.169 -0.264 RESID 121 (N): -6.334 0.171 ----- -1.255 0.585 -0.675 RESID 122 (Q): 2.501 0.042 ----- -0.622 1.590 -0.701 RESID 123 (F): 4.955 0.299 ----- -0.569 0.737 -0.241 RESID 124 (M): 0.403 -0.457 ----- 0.353 0.936 -0.420 RESID 125 (Y): -2.737 0.370 ----- -0.526 0.810 -0.570 RESID 126 (F): 5.353 -0.642 ----- 0.520 3.747 1.517 RESID 127 (C): 3.450 0.272 ----- -0.459 -4.976 -0.447 RESID 128 (D): 5.629 0.427 ----- -2.465 1.985 0.471 RESID 129 (N): 1.394 0.280 ----- -1.695 -0.121 0.723 RESID 130 (K): 0.773 -0.275 ----- -1.086 -0.366 -0.052 RESID 131 (F): 1.452 -0.131 ----- -1.408 -1.373 0.573 RESID 132 (H): -1.490 -0.518 ----- 0.478 -2.300 0.545 RESID 133 (T): -0.561 -0.134 ----- 0.191 2.878 0.219 RESID 134 (E): 2.023 -0.262 ----- 1.129 -2.134 2.155 RESID 135 (A): -0.338 0.022 ----- -0.597 0.981 0.000 RESID 136 (L): -1.153 0.035 ----- -1.417 -0.154 -0.327 RESID 137 (T): 3.997 -0.065 ----- 1.298 -0.839 0.448 RESID 138 (A): 0.918 -0.312 ----- 0.646 -1.247 -0.418 RESID 139 (L): -0.508 0.014 ----- -0.447 1.101 -1.001 RESID 140 (L): -1.027 -0.042 ----- -1.786 -0.561 -0.087 RESID 141 (S): 2.002 -0.100 ----- 0.092 -0.217 0.417 RESID 142 (D): 0.254 -0.208 ----- 0.112 -0.698 -0.208 RESID 143 (L): 0.905 -0.330 ----- 0.104 -1.079 -0.484 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 135 Average Difference: -0.785 +/- 2.815 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 149 Average Difference: 0.112 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 142 Average Difference: 0.076 +/- 1.372 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 133 Average Difference: 0.081 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 135 Average Difference: -0.076 +/- 0.513 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 123.104 2.860 RESID 2 (A): HA 4.612 4.612 4.501 0.111 RESID 2 (A): CA 52.292 52.292 52.951 -0.659 RESID 2 (A): H 8.065 8.065 8.529 -0.464 RESID 3 (D): N 119.188 119.188 118.335 0.853 RESID 3 (D): HA 4.610 4.610 4.805 -0.195 RESID 3 (D): CA 53.882 53.882 53.556 0.327 RESID 3 (D): CB 40.810 40.810 42.383 -1.573 RESID 3 (D): H 8.203 8.203 8.091 0.112 RESID 4 (D): N 121.607 121.607 122.097 -0.490 RESID 4 (D): HA 4.372 4.372 4.972 -0.600 RESID 4 (D): CA 51.761 51.761 51.435 0.326 RESID 4 (D): CB 40.910 40.910 42.069 -1.159 RESID 4 (D): H 7.954 7.954 8.353 -0.399 RESID 5 (P): HA 4.252 4.252 4.450 -0.198 RESID 5 (P): CA 63.368 63.368 64.569 -1.201 RESID 5 (P): CB 31.859 31.859 32.312 -0.453 RESID 6 (S): N 115.864 115.864 115.983 -0.119 RESID 6 (S): HA 4.252 4.252 4.292 -0.040 RESID 6 (S): CA 58.870 58.870 60.621 -1.751 RESID 6 (S): CB 63.368 63.368 62.367 1.000 RESID 6 (S): H 8.310 8.310 8.337 -0.027 RESID 7 (A): N 125.955 125.955 123.313 2.642 RESID 7 (A): HA 3.999 3.999 4.198 -0.199 RESID 7 (A): CA 53.309 53.309 54.306 -0.997 RESID 7 (A): CB 18.551 18.551 17.940 0.611 RESID 7 (A): H 7.854 7.854 8.390 -0.536 RESID 8 (A): N 122.354 122.354 121.006 1.348 RESID 8 (A): HA 3.797 3.797 4.022 -0.225 RESID 8 (A): CA 53.595 53.595 55.083 -1.488 RESID 8 (A): CB 18.452 18.452 18.338 0.114 RESID 8 (A): H 7.910 7.910 7.588 0.322 RESID 9 (D): N 119.431 119.431 117.987 1.444 RESID 9 (D): HA 4.319 4.319 4.403 -0.084 RESID 9 (D): CA 55.143 55.143 57.208 -2.065 RESID 9 (D): CB 40.623 40.623 40.338 0.285 RESID 9 (D): H 7.970 7.970 8.009 -0.039 RESID 10 (R): N 122.263 122.263 120.526 1.737 RESID 10 (R): HA 3.836 3.836 4.256 -0.420 RESID 10 (R): CA 57.781 57.781 59.290 -1.509 RESID 10 (R): CB 29.881 29.881 30.441 -0.560 RESID 10 (R): H 8.036 8.036 7.965 0.071 RESID 11 (N): N 118.325 118.325 117.303 1.022 RESID 11 (N): HA 4.303 4.303 4.446 -0.143 RESID 11 (N): CA 55.143 55.143 55.946 -0.803 RESID 11 (N): CB 37.802 37.802 38.375 -0.573 RESID 11 (N): H 8.077 8.077 7.735 0.342 RESID 12 (V): N 122.103 122.103 121.145 0.958 RESID 12 (V): HA 3.615 3.615 2.668 0.947 RESID 12 (V): CA 65.621 65.621 65.759 -0.138 RESID 12 (V): CB 31.486 31.486 31.193 0.293 RESID 12 (V): H 7.741 7.741 7.777 -0.036 RESID 13 (E): N 120.785 120.785 119.964 0.821 RESID 13 (E): HA 3.234 3.234 3.889 -0.655 RESID 13 (E): CA 65.061 65.061 59.360 5.701 RESID 13 (E): CB 29.768 29.768 28.903 0.865 RESID 13 (E): H 7.751 7.751 7.832 -0.081 RESID 14 (I): N 120.199 120.199 120.232 -0.033 RESID 14 (I): HA 3.788 3.788 3.521 0.267 RESID 14 (I): CA 58.182 58.182 63.593 -5.411 RESID 14 (I): CB 34.994 34.994 36.331 -1.337 RESID 14 (I): H 7.650 7.650 7.182 0.468 RESID 15 (W): N 120.828 120.828 116.292 4.536 RESID 15 (W): HA 4.053 4.053 4.566 -0.513 RESID 15 (W): CA 60.590 60.590 57.279 3.311 RESID 15 (W): CB 28.444 28.444 28.737 -0.293 RESID 15 (W): H 7.759 7.759 7.137 0.622 RESID 16 (K): N 119.063 119.063 122.305 -3.242 RESID 16 (K): HA 3.490 3.490 4.175 -0.685 RESID 16 (K): CA 59.969 59.969 58.081 1.888 RESID 16 (K): CB 32.178 32.178 32.017 0.162 RESID 16 (K): H 7.963 7.963 7.746 0.217 RESID 17 (I): N 120.609 120.609 119.514 1.095 RESID 17 (I): HA 3.611 3.611 3.819 -0.208 RESID 17 (I): CA 63.456 63.456 64.587 -1.131 RESID 17 (I): CB 36.298 36.298 37.477 -1.179 RESID 17 (I): H 7.630 7.630 8.492 -0.862 RESID 18 (K): N 121.687 121.687 118.981 2.706 RESID 18 (K): HA 3.583 3.583 4.021 -0.438 RESID 18 (K): CA 60.930 60.930 59.494 1.436 RESID 18 (K): CB 32.082 32.082 31.538 0.544 RESID 18 (K): H 8.297 8.297 7.798 0.499 RESID 19 (K): N 119.253 119.253 118.548 0.705 RESID 19 (K): HA 3.617 3.617 4.119 -0.502 RESID 19 (K): CA 58.985 58.985 58.656 0.329 RESID 19 (K): CB 31.859 31.859 32.251 -0.392 RESID 19 (K): H 7.685 7.685 7.661 0.024 RESID 20 (L): N 123.001 123.001 121.436 1.565 RESID 20 (L): HA 3.825 3.825 4.057 -0.232 RESID 20 (L): CA 57.781 57.781 57.654 0.127 RESID 20 (L): CB 41.411 41.411 41.701 -0.290 RESID 20 (L): H 7.509 7.509 7.181 0.328 RESID 21 (I): N 119.392 119.392 119.302 0.090 RESID 21 (I): HA 3.070 3.070 3.722 -0.652 RESID 21 (I): CA 66.495 66.495 63.264 3.231 RESID 21 (I): CB 38.203 38.203 37.036 1.167 RESID 21 (I): H 8.474 8.474 8.286 0.188 RESID 22 (K): N 117.524 117.524 118.825 -1.301 RESID 22 (K): HA 3.806 3.806 4.060 -0.254 RESID 22 (K): CA 58.813 58.813 59.187 -0.374 RESID 22 (K): CB 31.887 31.887 32.195 -0.308 RESID 22 (K): H 7.300 7.300 7.494 -0.194 RESID 23 (S): N 114.880 114.880 114.082 0.798 RESID 23 (S): HA 4.008 4.008 4.305 -0.297 RESID 23 (S): CA 61.106 61.106 60.599 0.507 RESID 23 (S): CB 62.587 62.587 63.575 -0.988 RESID 23 (S): H 7.653 7.653 7.447 0.206 RESID 24 (L): N 121.607 121.607 122.016 -0.409 RESID 24 (L): HA 3.872 3.872 3.443 0.429 RESID 24 (L): CA 56.863 56.863 57.804 -0.941 RESID 24 (L): CB 41.289 41.289 41.275 0.014 RESID 24 (L): H 8.158 8.158 7.813 0.345 RESID 25 (E): N 119.392 119.392 118.101 1.291 RESID 25 (E): HA 3.881 3.881 4.146 -0.265 RESID 25 (E): CA 58.583 58.583 58.779 -0.196 RESID 25 (E): CB 29.180 29.180 29.423 -0.243 RESID 25 (E): H 8.344 8.344 7.769 0.575 RESID 26 (A): N 119.228 119.228 119.200 0.028 RESID 26 (A): HA 4.117 4.117 4.384 -0.267 RESID 26 (A): CA 51.990 51.990 51.632 0.358 RESID 26 (A): CB 18.953 18.953 19.252 -0.299 RESID 26 (A): H 7.154 7.154 7.158 -0.004 RESID 27 (A): N 121.417 121.417 123.153 -1.736 RESID 27 (A): HA 4.070 4.070 4.268 -0.198 RESID 27 (A): CA 52.468 52.468 53.074 -0.606 RESID 27 (A): CB 19.303 19.303 19.364 -0.061 RESID 27 (A): H 6.833 6.833 7.556 -0.723 RESID 28 (R): N 123.986 123.986 121.671 2.315 RESID 28 (R): HA 4.496 4.496 4.509 -0.013 RESID 28 (R): CA 54.169 54.169 55.270 -1.101 RESID 28 (R): CB 32.961 32.961 32.897 0.064 RESID 28 (R): H 8.679 8.679 8.225 0.454 RESID 29 (G): N 109.466 109.466 108.728 0.738 RESID 29 (G): CA 44.389 44.389 44.890 -0.501 RESID 29 (G): H 8.091 8.091 8.240 -0.149 RESID 30 (N): N 120.048 120.048 116.789 3.259 RESID 30 (N): HA 4.655 4.655 4.592 0.063 RESID 30 (N): CA 51.629 51.629 53.115 -1.486 RESID 30 (N): CB 37.802 37.802 39.097 -1.296 RESID 30 (N): H 8.419 8.419 8.566 -0.147 RESID 31 (G): N 110.450 110.450 105.972 4.478 RESID 31 (G): CA 44.686 44.686 45.508 -0.821 RESID 31 (G): H 8.071 8.071 8.560 -0.489 RESID 32 (T): N 112.929 112.929 116.620 -3.691 RESID 32 (T): HA 4.993 4.993 4.687 0.306 RESID 32 (T): CA 59.598 59.598 60.187 -0.589 RESID 32 (T): H 7.747 7.747 7.692 0.055 RESID 33 (S): N 115.208 115.208 115.553 -0.345 RESID 33 (S): HA 4.335 4.335 4.650 -0.315 RESID 33 (S): CA 58.067 58.067 57.717 0.350 RESID 33 (S): CB 64.572 64.572 64.528 0.044 RESID 33 (S): H 7.701 7.701 8.286 -0.585 RESID 34 (M): N 120.869 120.869 122.761 -1.892 RESID 34 (M): HA 4.666 4.666 4.748 -0.082 RESID 34 (M): CA 54.799 54.799 54.557 0.242 RESID 34 (M): CB 34.700 34.700 34.201 0.499 RESID 34 (M): H 8.679 8.679 8.264 0.415 RESID 35 (I): N 126.806 126.806 120.222 6.584 RESID 35 (I): HA 5.170 5.170 3.320 1.850 RESID 35 (I): CA 59.902 59.902 60.085 -0.183 RESID 35 (I): CB 39.673 39.673 41.510 -1.837 RESID 35 (I): H 9.562 9.562 8.158 1.404 RESID 36 (S): N 122.217 122.217 121.915 0.302 RESID 36 (S): HA 4.968 4.968 5.021 -0.053 RESID 36 (S): CA 56.602 56.602 57.104 -0.502 RESID 36 (S): CB 64.572 64.572 63.635 0.937 RESID 36 (S): H 8.422 8.422 8.040 0.382 RESID 37 (L): N 128.938 128.938 125.641 3.297 RESID 37 (L): HA 4.981 4.981 4.795 0.186 RESID 37 (L): CA 53.481 53.481 53.414 0.067 RESID 37 (L): CB 45.376 45.376 45.705 -0.329 RESID 37 (L): H 8.916 8.916 7.597 1.319 RESID 38 (I): N 128.296 128.296 115.570 12.726 RESID 38 (I): HA 4.972 4.972 4.947 0.025 RESID 38 (I): CA 59.845 59.845 59.598 0.247 RESID 38 (I): CB 39.005 39.005 41.080 -2.075 RESID 38 (I): H 8.740 8.740 8.298 0.442 RESID 39 (I): N 125.429 125.429 123.804 1.625 RESID 39 (I): HA 4.399 4.399 4.612 -0.213 RESID 39 (I): CA 57.723 57.723 58.538 -0.815 RESID 39 (I): CB 40.661 40.661 38.493 2.168 RESID 39 (I): H 8.960 8.960 8.187 0.773 RESID 40 (P): HA 4.407 4.407 4.790 -0.383 RESID 40 (P): CA 67.182 67.182 61.516 5.666 RESID 40 (P): CB 31.372 31.372 31.145 0.227 RESID 41 (P): HA 3.821 3.821 4.537 -0.716 RESID 41 (P): CA 67.815 67.815 64.404 3.410 RESID 41 (P): CB 32.177 32.177 31.766 0.411 RESID 42 (K): N 113.683 113.683 116.470 -2.787 RESID 42 (K): HA 3.956 3.956 4.456 -0.500 RESID 42 (K): CA 56.806 56.806 55.429 1.377 RESID 42 (K): CB 30.182 30.182 31.574 -1.392 RESID 42 (K): H 8.004 8.004 8.249 -0.245 RESID 43 (D): N 121.628 121.628 118.426 3.202 RESID 43 (D): HA 4.435 4.435 4.822 -0.387 RESID 43 (D): CA 52.506 52.506 52.871 -0.365 RESID 43 (D): CB 42.215 42.215 43.562 -1.347 RESID 43 (D): H 7.290 7.290 7.459 -0.169 RESID 44 (Q): N 117.587 117.587 118.575 -0.988 RESID 44 (Q): HA 4.537 4.537 4.601 -0.064 RESID 44 (Q): CA 53.939 53.939 54.590 -0.651 RESID 44 (Q): CB 31.544 31.544 31.386 0.158 RESID 44 (Q): H 9.610 9.610 8.501 1.109 RESID 45 (I): N 126.939 126.939 123.928 3.011 RESID 45 (I): HA 3.301 3.301 3.688 -0.387 RESID 45 (I): CA 63.284 63.284 64.306 -1.022 RESID 45 (I): CB 35.633 35.633 37.344 -1.711 RESID 45 (I): H 8.806 8.806 8.860 -0.054 RESID 46 (S): N 113.239 113.239 114.982 -1.743 RESID 46 (S): HA 3.931 3.931 4.229 -0.298 RESID 46 (S): CA 60.762 60.762 60.973 -0.211 RESID 46 (S): CB 61.464 61.464 62.719 -1.255 RESID 46 (S): H 8.476 8.476 8.395 0.081 RESID 47 (R): N 124.530 124.530 122.518 2.012 RESID 47 (R): HA 3.791 3.791 4.037 -0.246 RESID 47 (R): CA 58.927 58.927 58.780 0.147 RESID 47 (R): CB 30.583 30.583 29.647 0.936 RESID 47 (R): H 6.731 6.731 7.633 -0.902 RESID 48 (V): N 121.935 121.935 119.735 2.200 RESID 48 (V): HA 3.147 3.147 3.713 -0.566 RESID 48 (V): CA 66.208 66.208 66.438 -0.230 RESID 48 (V): CB 31.468 31.468 31.317 0.152 RESID 48 (V): H 7.257 7.257 7.666 -0.409 RESID 49 (A): N 122.345 122.345 120.011 2.334 RESID 49 (A): HA 3.882 3.882 4.078 -0.196 RESID 49 (A): CA 55.143 55.143 54.991 0.152 RESID 49 (A): CB 17.650 17.650 18.146 -0.496 RESID 49 (A): H 8.864 8.864 7.704 1.160 RESID 50 (K): N 120.376 120.376 119.865 0.511 RESID 50 (K): HA 3.903 3.903 4.161 -0.258 RESID 50 (K): CA 58.927 58.927 58.714 0.213 RESID 50 (K): CB 31.586 31.586 32.423 -0.837 RESID 50 (K): H 7.380 7.380 7.807 -0.427 RESID 51 (M): N 121.641 121.641 118.028 3.613 RESID 51 (M): HA 3.935 3.935 4.157 -0.222 RESID 51 (M): CA 58.927 58.927 58.629 0.298 RESID 51 (M): CB 30.734 30.734 32.055 -1.321 RESID 51 (M): H 7.508 7.508 7.931 -0.423 RESID 52 (L): N 120.125 120.125 120.219 -0.094 RESID 52 (L): HA 3.657 3.657 4.197 -0.540 RESID 52 (L): CA 57.437 57.437 56.830 0.607 RESID 52 (L): CB 41.554 41.554 41.896 -0.342 RESID 52 (L): H 8.203 8.203 7.737 0.466 RESID 53 (A): N 123.639 123.639 121.965 1.674 RESID 53 (A): HA 3.945 3.945 3.854 0.091 RESID 53 (A): CA 54.799 54.799 55.394 -0.595 RESID 53 (A): CB 17.249 17.249 17.849 -0.599 RESID 53 (A): H 7.775 7.775 7.634 0.141 RESID 54 (D): N 123.165 123.165 118.154 5.011 RESID 54 (D): HA 4.329 4.329 4.399 -0.070 RESID 54 (D): CA 57.207 57.207 57.027 0.180 RESID 54 (D): CB 39.105 39.105 40.892 -1.787 RESID 54 (D): H 8.156 8.156 7.714 0.442 RESID 55 (E): N 122.017 122.017 119.519 2.498 RESID 55 (E): HA 3.876 3.876 4.031 -0.155 RESID 55 (E): CA 58.583 58.583 59.087 -0.504 RESID 55 (E): CB 29.019 29.019 29.471 -0.452 RESID 55 (E): H 8.221 8.221 7.606 0.615 RESID 56 (F): N 123.334 123.334 121.287 2.047 RESID 56 (F): HA 4.681 4.681 4.224 0.457 RESID 56 (F): CA 61.515 61.515 61.321 0.195 RESID 56 (F): CB 39.212 39.212 38.805 0.407 RESID 56 (F): H 8.711 8.711 8.139 0.572 RESID 57 (G): N 107.156 107.156 105.942 1.214 RESID 57 (G): CA 47.483 47.483 47.304 0.179 RESID 57 (G): H 7.985 7.985 8.013 -0.028 RESID 58 (T): N 118.940 118.940 116.871 2.069 RESID 58 (T): HA 4.062 4.062 4.175 -0.113 RESID 58 (T): CA 65.406 65.406 65.498 -0.092 RESID 58 (T): CB 68.408 68.408 68.986 -0.578 RESID 58 (T): H 7.992 7.992 7.713 0.279 RESID 59 (A): N 126.365 126.365 124.575 1.790 RESID 59 (A): HA 3.928 3.928 4.100 -0.172 RESID 59 (A): CA 53.939 53.939 54.474 -0.535 RESID 59 (A): CB 18.151 18.151 17.962 0.189 RESID 59 (A): H 8.351 8.351 7.892 0.459 RESID 60 (S): N 112.435 112.435 112.908 -0.473 RESID 60 (S): HA 4.632 4.632 4.148 0.484 RESID 60 (S): CA 61.220 61.220 60.013 1.207 RESID 60 (S): CB 62.686 62.686 63.019 -0.333 RESID 60 (S): H 7.459 7.459 7.805 -0.346 RESID 61 (N): N 116.971 116.971 118.209 -1.238 RESID 61 (N): HA 4.513 4.513 4.660 -0.147 RESID 61 (N): CA 53.022 53.022 53.610 -0.588 RESID 61 (N): CB 39.005 39.005 39.085 -0.080 RESID 61 (N): H 7.372 7.372 7.464 -0.092 RESID 62 (I): N 123.980 123.980 122.047 1.933 RESID 62 (I): HA 3.636 3.636 3.840 -0.204 RESID 62 (I): CA 63.428 63.428 62.210 1.218 RESID 62 (I): CB 38.430 38.430 38.941 -0.511 RESID 62 (I): H 7.461 7.461 7.348 0.113 RESID 63 (K): N 128.982 128.982 125.944 3.038 RESID 63 (K): HA 3.797 3.797 4.072 -0.275 RESID 63 (K): CA 58.698 58.698 58.165 0.533 RESID 63 (K): CB 32.706 32.706 32.499 0.207 RESID 63 (K): H 8.417 8.417 8.318 0.099 RESID 64 (S): N 114.306 114.306 118.076 -3.770 RESID 64 (S): HA 4.616 4.616 4.534 0.082 RESID 64 (S): CA 56.749 56.749 58.006 -1.257 RESID 64 (S): CB 62.962 62.962 63.164 -0.202 RESID 64 (S): H 7.599 7.599 8.039 -0.440 RESID 65 (R): N 132.125 132.125 128.084 4.041 RESID 65 (R): HA 4.306 4.306 3.888 0.418 RESID 65 (R): CA 59.902 59.902 59.779 0.124 RESID 65 (R): CB 33.098 33.098 29.877 3.221 RESID 65 (R): H 8.689 8.689 8.737 -0.048 RESID 66 (V): N 116.947 116.947 118.819 -1.872 RESID 66 (V): HA 3.551 3.551 3.591 -0.040 RESID 66 (V): CA 65.463 65.463 66.641 -1.178 RESID 66 (V): CB 31.586 31.586 31.036 0.550 RESID 66 (V): H 7.946 7.946 8.250 -0.304 RESID 67 (N): N 119.499 119.499 117.246 2.253 RESID 67 (N): HA 4.412 4.412 4.351 0.061 RESID 67 (N): CA 55.373 55.373 56.260 -0.887 RESID 67 (N): CB 38.036 38.036 38.193 -0.157 RESID 67 (N): H 7.386 7.386 7.752 -0.366 RESID 68 (R): N 122.132 122.132 121.869 0.263 RESID 68 (R): HA 3.594 3.594 3.932 -0.338 RESID 68 (R): CA 59.798 59.798 59.479 0.319 RESID 68 (R): CB 30.559 30.559 30.032 0.527 RESID 68 (R): H 8.566 8.566 7.694 0.872 RESID 69 (L): N 116.564 116.564 118.109 -1.545 RESID 69 (L): HA 3.783 3.783 4.203 -0.420 RESID 69 (L): CA 57.895 57.895 57.328 0.567 RESID 69 (L): CB 40.609 40.609 40.957 -0.348 RESID 69 (L): H 8.167 8.167 8.665 -0.498 RESID 70 (S): N 116.805 116.805 114.056 2.749 RESID 70 (S): HA 4.132 4.132 4.299 -0.167 RESID 70 (S): CA 61.450 61.450 61.370 0.080 RESID 70 (S): CB 62.635 62.635 63.303 -0.668 RESID 70 (S): H 7.589 7.589 7.714 -0.125 RESID 71 (V): N 124.991 124.991 123.545 1.446 RESID 71 (V): HA 3.483 3.483 3.945 -0.462 RESID 71 (V): CA 66.839 66.839 65.255 1.584 RESID 71 (V): CB 31.649 31.649 31.813 -0.164 RESID 71 (V): H 7.934 7.934 8.278 -0.344 RESID 72 (L): N 118.680 118.680 119.356 -0.676 RESID 72 (L): HA 3.721 3.721 4.113 -0.392 RESID 72 (L): CA 58.239 58.239 57.555 0.684 RESID 72 (L): CB 40.298 40.298 41.147 -0.849 RESID 72 (L): H 8.354 8.354 8.800 -0.446 RESID 73 (G): N 106.674 106.674 106.119 0.555 RESID 73 (G): CA 46.945 46.945 47.027 -0.082 RESID 73 (G): H 8.052 8.052 7.847 0.205 RESID 74 (A): N 127.313 127.313 125.178 2.135 RESID 74 (A): HA 4.153 4.153 4.193 -0.040 RESID 74 (A): CA 55.373 55.373 54.139 1.234 RESID 74 (A): CB 17.806 17.806 18.614 -0.808 RESID 74 (A): H 7.784 7.784 7.442 0.342 RESID 75 (I): N 119.310 119.310 119.217 0.093 RESID 75 (I): HA 3.362 3.362 3.592 -0.230 RESID 75 (I): CA 66.610 66.610 65.886 0.724 RESID 75 (I): CB 38.424 38.424 37.989 0.435 RESID 75 (I): H 8.638 8.638 8.136 0.502 RESID 76 (T): N 116.205 116.205 112.582 3.623 RESID 76 (T): HA 4.227 4.227 3.881 0.346 RESID 76 (T): CA 66.782 66.782 66.819 -0.037 RESID 76 (T): CB 68.478 68.478 68.404 0.074 RESID 76 (T): H 8.317 8.317 8.086 0.231 RESID 77 (S): N 118.405 118.405 117.795 0.610 RESID 77 (S): HA 4.173 4.173 4.210 -0.037 RESID 77 (S): CA 62.482 62.482 61.513 0.969 RESID 77 (S): CB 63.484 63.484 63.104 0.380 RESID 77 (S): H 7.843 7.843 7.618 0.225 RESID 78 (V): N 124.171 124.171 121.963 2.208 RESID 78 (V): HA 3.573 3.573 3.659 -0.086 RESID 78 (V): CA 66.724 66.724 66.484 0.240 RESID 78 (V): CB 30.984 30.984 31.326 -0.342 RESID 78 (V): H 8.153 8.153 8.348 -0.195 RESID 79 (Q): N 120.008 120.008 118.648 1.360 RESID 79 (Q): HA 3.929 3.929 3.894 0.035 RESID 79 (Q): CA 59.386 59.386 59.723 -0.337 RESID 79 (Q): CB 28.779 28.779 28.324 0.455 RESID 79 (Q): H 8.688 8.688 8.730 -0.042 RESID 80 (Q): N 116.870 116.870 117.025 -0.155 RESID 80 (Q): HA 3.775 3.775 4.110 -0.335 RESID 80 (Q): CA 58.526 58.526 58.622 -0.096 RESID 80 (Q): CB 27.977 27.977 28.562 -0.585 RESID 80 (Q): H 7.850 7.850 7.792 0.058 RESID 81 (R): N 119.074 119.074 119.720 -0.646 RESID 81 (R): HA 3.992 3.992 4.219 -0.227 RESID 81 (R): CA 56.634 56.634 58.172 -1.538 RESID 81 (R): CB 28.322 28.322 30.381 -2.059 RESID 81 (R): H 7.520 7.520 7.838 -0.318 RESID 82 (L): N 117.238 117.238 119.857 -2.619 RESID 82 (L): HA 3.891 3.891 4.159 -0.268 RESID 82 (L): CA 57.437 57.437 58.373 -0.936 RESID 82 (L): CB 40.810 40.810 41.050 -0.240 RESID 82 (L): H 8.189 8.189 8.176 0.013 RESID 83 (K): N 114.899 114.899 119.660 -4.761 RESID 83 (K): HA 3.945 3.945 4.088 -0.143 RESID 83 (K): CA 57.666 57.666 59.157 -1.491 RESID 83 (K): CB 31.987 31.987 32.078 -0.091 RESID 83 (K): H 7.064 7.064 7.663 -0.599 RESID 84 (L): N 117.840 117.840 118.879 -1.039 RESID 84 (L): HA 3.873 3.873 4.047 -0.174 RESID 84 (L): CA 55.315 55.315 56.997 -1.682 RESID 84 (L): CB 40.929 40.929 41.902 -0.973 RESID 84 (L): H 7.271 7.271 8.026 -0.755 RESID 85 (Y): N 119.720 119.720 117.019 2.701 RESID 85 (Y): HA 4.255 4.255 4.338 -0.083 RESID 85 (Y): CA 58.067 58.067 59.494 -1.427 RESID 85 (Y): CB 39.068 39.068 38.800 0.268 RESID 85 (Y): H 7.633 7.633 7.677 -0.044 RESID 86 (N): N 119.638 119.638 115.252 4.386 RESID 86 (N): HA 4.474 4.474 4.375 0.099 RESID 86 (N): CA 53.882 53.882 54.472 -0.590 RESID 86 (N): CB 38.742 38.742 38.040 0.702 RESID 86 (N): H 8.622 8.622 8.286 0.336 RESID 87 (K): N 116.321 116.321 118.045 -1.724 RESID 87 (K): HA 4.498 4.498 4.576 -0.078 RESID 87 (K): CA 54.169 54.169 54.745 -0.576 RESID 87 (K): CB 34.673 34.673 35.887 -1.214 RESID 87 (K): H 7.631 7.631 7.770 -0.139 RESID 88 (V): N 125.141 125.141 118.152 6.989 RESID 88 (V): HA 3.622 3.622 4.517 -0.895 RESID 88 (V): CA 61.966 61.966 58.663 3.303 RESID 88 (V): CB 32.288 32.288 31.627 0.661 RESID 88 (V): H 8.357 8.357 8.446 -0.089 RESID 89 (P): HA 4.253 4.253 4.691 -0.438 RESID 89 (P): CA 63.340 63.340 61.326 2.014 RESID 89 (P): CB 31.554 31.554 30.948 0.606 RESID 90 (P): HA 4.500 4.500 4.220 0.280 RESID 90 (P): CA 65.979 65.979 65.200 0.779 RESID 90 (P): CB 32.188 32.188 32.032 0.156 RESID 91 (N): N 112.735 112.735 116.660 -3.925 RESID 91 (N): HA 4.655 4.655 4.483 0.172 RESID 91 (N): CA 51.875 51.875 53.387 -1.512 RESID 91 (N): CB 37.443 37.443 38.212 -0.769 RESID 91 (N): H 9.163 9.163 8.437 0.726 RESID 92 (G): N 108.893 108.893 106.560 2.333 RESID 92 (G): CA 43.441 43.441 44.611 -1.170 RESID 92 (G): H 7.898 7.898 7.141 0.757 RESID 93 (L): N 117.751 117.751 126.169 -8.418 RESID 93 (L): HA 4.324 4.324 4.233 0.091 RESID 93 (L): CA 53.767 53.767 54.323 -0.556 RESID 93 (L): CB 47.527 47.527 42.257 5.270 RESID 93 (L): H 8.508 8.508 7.661 0.847 RESID 94 (V): N 126.296 126.296 128.802 -2.506 RESID 94 (V): HA 4.350 4.350 4.718 -0.368 RESID 94 (V): CA 60.475 60.475 60.938 -0.463 RESID 94 (V): CB 32.168 32.168 32.612 -0.444 RESID 94 (V): H 8.168 8.168 7.929 0.239 RESID 95 (V): N 125.531 125.531 118.053 7.478 RESID 95 (V): HA 4.140 4.140 4.993 -0.853 RESID 95 (V): CA 60.303 60.303 60.067 0.236 RESID 95 (V): CB 35.195 35.195 34.466 0.729 RESID 95 (V): H 8.744 8.744 8.211 0.533 RESID 96 (Y): N 123.577 123.577 124.521 -0.944 RESID 96 (Y): HA 5.332 5.332 5.638 -0.306 RESID 96 (Y): CA 56.577 56.577 55.990 0.587 RESID 96 (Y): CB 40.620 40.620 41.373 -0.753 RESID 96 (Y): H 8.698 8.698 9.262 -0.564 RESID 97 (C): N 120.144 120.144 123.305 -3.161 RESID 97 (C): HA 5.548 5.548 5.761 -0.213 RESID 97 (C): CA 56.577 56.577 57.030 -0.453 RESID 97 (C): CB 31.786 31.786 30.105 1.681 RESID 97 (C): H 8.796 8.796 8.284 0.512 RESID 98 (G): N 112.534 112.534 114.234 -1.700 RESID 98 (G): CA 45.798 45.798 45.591 0.207 RESID 98 (G): H 8.776 8.776 8.212 0.564 RESID 99 (T): N 119.083 119.083 115.601 3.482 RESID 99 (T): HA 4.821 4.821 5.457 -0.636 RESID 99 (T): CA 62.294 62.294 61.908 0.386 RESID 99 (T): CB 69.781 69.781 71.482 -1.701 RESID 99 (T): H 8.168 8.168 8.207 -0.039 RESID 100 (I): N 122.250 122.250 121.701 0.549 RESID 100 (I): HA 4.577 4.577 4.738 -0.161 RESID 100 (I): CA 58.583 58.583 59.355 -0.772 RESID 100 (I): CB 40.509 40.509 40.770 -0.262 RESID 100 (I): H 8.838 8.838 8.583 0.255 RESID 101 (V): N 120.622 120.622 124.204 -3.582 RESID 101 (V): HA 4.650 4.650 4.918 -0.268 RESID 101 (V): CA 60.590 60.590 59.351 1.239 RESID 101 (V): CB 32.889 32.889 34.417 -1.528 RESID 101 (V): H 8.310 8.310 8.347 -0.037 RESID 102 (T): N 118.661 118.661 120.413 -1.752 RESID 102 (T): HA 4.658 4.658 4.631 0.027 RESID 102 (T): CA 60.590 60.590 60.109 0.481 RESID 102 (T): CB 71.189 71.189 70.275 0.914 RESID 102 (T): H 8.867 8.867 8.106 0.761 RESID 103 (E): N 121.906 121.906 121.746 0.160 RESID 103 (E): HA 3.918 3.918 3.982 -0.064 RESID 103 (E): CA 58.927 58.927 59.303 -0.376 RESID 103 (E): CB 28.930 28.930 29.345 -0.415 RESID 103 (E): H 9.243 9.243 8.846 0.397 RESID 104 (E): N 116.013 116.013 119.657 -3.644 RESID 104 (E): HA 4.174 4.174 4.132 0.042 RESID 104 (E): CA 56.233 56.233 56.487 -0.254 RESID 104 (E): CB 29.467 29.467 29.355 0.112 RESID 104 (E): H 7.716 7.716 7.865 -0.149 RESID 105 (G): N 109.001 109.001 107.856 1.145 RESID 105 (G): CA 44.705 44.705 45.312 -0.607 RESID 105 (G): H 8.045 8.045 8.272 -0.227 RESID 106 (K): N 119.559 119.559 119.453 0.106 RESID 106 (K): HA 4.331 4.331 4.510 -0.179 RESID 106 (K): CA 54.455 54.455 55.066 -0.611 RESID 106 (K): CB 33.422 33.422 32.892 0.530 RESID 106 (K): H 6.924 6.924 7.773 -0.849 RESID 107 (E): N 121.771 121.771 124.804 -3.033 RESID 107 (E): HA 4.954 4.954 4.384 0.570 RESID 107 (E): CA 55.602 55.602 56.365 -0.763 RESID 107 (E): CB 31.285 31.285 30.878 0.407 RESID 107 (E): H 8.371 8.371 8.723 -0.352 RESID 108 (K): N 125.216 125.216 122.391 2.825 RESID 108 (K): HA 4.440 4.440 4.480 -0.040 RESID 108 (K): CA 55.086 55.086 55.181 -0.095 RESID 108 (K): CB 35.915 35.915 34.662 1.253 RESID 108 (K): H 8.946 8.946 8.377 0.569 RESID 109 (K): N 125.136 125.136 128.303 -3.167 RESID 109 (K): HA 4.636 4.636 4.475 0.161 RESID 109 (K): CA 55.774 55.774 55.922 -0.148 RESID 109 (K): CB 32.800 32.800 32.397 0.403 RESID 109 (K): H 8.548 8.548 8.611 -0.063 RESID 110 (V): N 125.626 125.626 127.965 -2.339 RESID 110 (V): HA 4.076 4.076 4.129 -0.053 RESID 110 (V): CA 61.564 61.564 62.197 -0.633 RESID 110 (V): CB 33.892 33.892 32.117 1.775 RESID 110 (V): H 8.850 8.850 9.029 -0.179 RESID 111 (N): N 126.837 126.837 126.275 0.562 RESID 111 (N): HA 5.288 5.288 5.426 -0.138 RESID 111 (N): CA 53.309 53.309 52.196 1.113 RESID 111 (N): CB 40.469 40.469 40.183 0.286 RESID 111 (N): H 8.711 8.711 8.391 0.320 RESID 112 (I): N 125.729 125.729 124.469 1.260 RESID 112 (I): HA 4.384 4.384 4.515 -0.131 RESID 112 (I): CA 60.189 60.189 61.179 -0.990 RESID 112 (I): CB 41.852 41.852 42.163 -0.311 RESID 112 (I): H 8.931 8.931 8.497 0.434 RESID 113 (D): N 122.734 122.734 123.632 -0.898 RESID 113 (D): HA 5.790 5.790 5.966 -0.176 RESID 113 (D): CA 52.205 52.205 53.476 -1.271 RESID 113 (D): CB 43.521 43.521 43.620 -0.099 RESID 113 (D): H 8.116 8.116 8.473 -0.357 RESID 114 (F): N 116.385 116.385 118.163 -1.778 RESID 114 (F): HA 4.703 4.703 4.878 -0.175 RESID 114 (F): CA 56.462 56.462 56.741 -0.279 RESID 114 (F): CB 39.707 39.707 40.742 -1.036 RESID 114 (F): H 8.613 8.613 8.280 0.333 RESID 115 (E): N 124.642 124.642 120.904 3.738 RESID 115 (E): HA 4.793 4.793 4.629 0.164 RESID 115 (E): CA 51.703 51.703 52.934 -1.231 RESID 115 (E): CB 31.125 31.125 29.650 1.475 RESID 115 (E): H 8.591 8.591 8.355 0.236 RESID 116 (P): HA 4.583 4.583 4.218 0.365 RESID 116 (P): CA 62.351 62.351 62.291 0.060 RESID 116 (P): CB 30.962 30.962 32.456 -1.494 RESID 117 (F): N 116.676 116.676 112.266 4.410 RESID 117 (F): HA 4.194 4.194 4.610 -0.416 RESID 117 (F): CA 58.639 58.639 58.541 0.098 RESID 117 (F): CB 38.752 38.752 40.065 -1.313 RESID 117 (F): H 7.842 7.842 8.147 -0.305 RESID 118 (K): N 118.589 118.589 118.904 -0.315 RESID 118 (K): HA 4.183 4.183 4.331 -0.148 RESID 118 (K): CA 52.334 52.334 52.577 -0.243 RESID 118 (K): CB 34.193 34.193 32.550 1.643 RESID 118 (K): H 6.889 6.889 6.949 -0.060 RESID 119 (P): HA 4.523 4.523 4.499 0.024 RESID 119 (P): CA 62.616 62.616 62.169 0.447 RESID 119 (P): CB 32.172 32.172 32.452 -0.280 RESID 120 (I): N 121.968 121.968 120.629 1.339 RESID 120 (I): HA 3.906 3.906 4.203 -0.297 RESID 120 (I): CA 60.418 60.418 58.713 1.705 RESID 120 (I): CB 38.805 38.805 38.778 0.027 RESID 120 (I): H 7.440 7.440 7.720 -0.280 RESID 121 (N): N 120.951 120.951 125.352 -4.401 RESID 121 (N): HA 4.632 4.632 4.485 0.147 RESID 121 (N): CA 53.882 53.882 54.703 -0.821 RESID 121 (N): CB 39.298 39.298 38.949 0.349 RESID 121 (N): H 8.112 8.112 8.601 -0.489 RESID 122 (Q): N 118.826 118.826 115.116 3.710 RESID 122 (Q): HA 4.412 4.412 4.402 0.010 RESID 122 (Q): CA 54.398 54.398 54.815 -0.417 RESID 122 (Q): CB 31.486 31.486 29.575 1.911 RESID 122 (Q): H 7.009 7.009 7.661 -0.652 RESID 123 (F): N 122.795 122.795 118.799 3.996 RESID 123 (F): HA 4.714 4.714 4.477 0.237 RESID 123 (F): CA 57.207 57.207 58.109 -0.902 RESID 123 (F): CB 39.718 39.718 38.490 1.228 RESID 123 (F): H 8.335 8.335 8.739 -0.404 RESID 124 (M): N 126.990 126.990 126.834 0.156 RESID 124 (M): HA 3.984 3.984 4.522 -0.538 RESID 124 (M): CA 54.799 54.799 54.287 0.512 RESID 124 (M): CB 37.330 37.330 36.343 0.987 RESID 124 (M): H 7.992 7.992 8.495 -0.503 RESID 125 (Y): N 122.216 122.216 123.597 -1.381 RESID 125 (Y): HA 4.904 4.904 4.523 0.381 RESID 125 (Y): CA 56.749 56.749 56.726 0.023 RESID 125 (Y): CB 41.153 41.153 40.910 0.243 RESID 125 (Y): H 7.552 7.552 8.091 -0.539 RESID 126 (F): N 124.584 124.584 118.711 5.873 RESID 126 (F): HA 4.075 4.075 4.626 -0.551 RESID 126 (F): CA 56.405 56.405 55.705 0.700 RESID 126 (F): CB 44.419 44.419 40.640 3.779 RESID 126 (F): H 8.271 8.271 6.560 1.711 RESID 127 (C): N 124.011 124.011 120.537 3.474 RESID 127 (C): HA 4.796 4.796 4.546 0.250 RESID 127 (C): CA 57.840 57.840 57.820 0.020 RESID 127 (C): CB 25.931 25.931 30.590 -4.659 RESID 127 (C): H 8.442 8.442 8.926 -0.484 RESID 128 (D): N 127.486 127.486 123.000 4.486 RESID 128 (D): HA 5.006 5.006 4.586 0.420 RESID 128 (D): CA 52.506 52.506 54.458 -1.952 RESID 128 (D): CB 44.396 44.396 42.232 2.164 RESID 128 (D): H 8.907 8.907 8.479 0.428 RESID 129 (N): N 119.092 119.092 118.950 0.142 RESID 129 (N): HA 4.664 4.664 4.360 0.304 RESID 129 (N): CA 52.735 52.735 54.236 -1.501 RESID 129 (N): CB 37.902 37.902 37.855 0.047 RESID 129 (N): H 9.136 9.136 8.508 0.628 RESID 130 (K): N 114.367 114.367 113.881 0.486 RESID 130 (K): HA 4.163 4.163 4.393 -0.230 RESID 130 (K): CA 54.226 54.226 55.332 -1.106 RESID 130 (K): CB 34.092 34.092 33.766 0.326 RESID 130 (K): H 7.115 7.115 7.177 -0.062 RESID 131 (F): N 121.117 121.117 120.940 0.177 RESID 131 (F): HA 4.515 4.515 4.560 -0.045 RESID 131 (F): CA 57.150 57.150 59.173 -2.023 RESID 131 (F): CB 39.089 39.089 40.071 -0.982 RESID 131 (F): H 9.291 9.291 8.736 0.555 RESID 132 (H): N 121.897 121.897 122.938 -1.041 RESID 132 (H): HA 4.383 4.383 4.847 -0.464 RESID 132 (H): CA 56.003 56.003 55.560 0.443 RESID 132 (H): CB 28.343 28.343 30.287 -1.944 RESID 132 (H): H 9.026 9.026 8.751 0.275 RESID 133 (T): N 117.915 117.915 118.389 -0.474 RESID 133 (T): HA 4.612 4.612 4.760 -0.148 RESID 133 (T): CA 61.679 61.679 61.750 -0.071 RESID 133 (T): CB 73.856 73.856 70.855 3.001 RESID 133 (T): H 8.700 8.700 8.408 0.292 RESID 134 (E): N 129.072 129.072 127.151 1.921 RESID 134 (E): HA 3.979 3.979 4.213 -0.234 RESID 134 (E): CA 60.533 60.533 59.413 1.120 RESID 134 (E): CB 27.503 27.503 29.736 -2.233 RESID 134 (E): H 10.805 10.805 8.750 2.055 RESID 135 (A): N 122.099 122.099 122.265 -0.166 RESID 135 (A): HA 4.071 4.071 4.061 0.010 RESID 135 (A): CA 54.513 54.513 55.139 -0.626 RESID 135 (A): CB 18.761 18.761 17.875 0.886 RESID 135 (A): H 8.590 8.590 8.580 0.010 RESID 136 (L): N 116.720 116.720 118.033 -1.313 RESID 136 (L): HA 4.054 4.054 3.991 0.063 RESID 136 (L): CA 56.577 56.577 57.983 -1.405 RESID 136 (L): CB 41.311 41.311 41.481 -0.170 RESID 136 (L): H 7.471 7.471 7.797 -0.326 RESID 137 (T): N 117.177 117.177 112.569 4.608 RESID 137 (T): HA 4.005 4.005 4.040 -0.035 RESID 137 (T): CA 66.610 66.610 65.117 1.493 RESID 137 (T): CB 67.980 67.980 68.863 -0.883 RESID 137 (T): H 8.044 8.044 7.619 0.425 RESID 138 (A): N 124.719 124.719 123.766 0.953 RESID 138 (A): HA 4.001 4.001 4.331 -0.330 RESID 138 (A): CA 54.914 54.914 54.465 0.449 RESID 138 (A): CB 17.497 17.497 18.633 -1.136 RESID 138 (A): H 7.695 7.695 8.142 -0.447 RESID 139 (L): N 120.059 120.059 120.190 -0.131 RESID 139 (L): HA 3.999 3.999 3.995 0.004 RESID 139 (L): CA 57.494 57.494 58.064 -0.570 RESID 139 (L): CB 41.812 41.812 40.928 0.884 RESID 139 (L): H 7.345 7.345 8.307 -0.962 RESID 140 (L): N 117.771 117.771 117.851 -0.080 RESID 140 (L): HA 3.957 3.957 3.957 -0.000 RESID 140 (L): CA 56.978 56.978 58.506 -1.528 RESID 140 (L): CB 41.239 41.239 41.447 -0.208 RESID 140 (L): H 7.748 7.748 7.932 -0.184 RESID 141 (S): N 114.778 114.778 112.532 2.246 RESID 141 (S): HA 4.107 4.107 4.231 -0.124 RESID 141 (S): CA 60.647 60.647 61.182 -0.535 RESID 141 (S): CB 62.650 62.650 62.747 -0.097 RESID 141 (S): H 7.807 7.807 7.856 -0.049 RESID 142 (D): N 121.827 121.827 121.820 0.007 RESID 142 (D): HA 4.358 4.358 4.517 -0.159 RESID 142 (D): CA 56.061 56.061 56.279 -0.218 RESID 142 (D): CB 40.609 40.609 41.387 -0.778 RESID 142 (D): H 7.878 7.878 7.771 0.107 RESID 143 (L): N 120.220 120.220 119.687 0.533 RESID 143 (L): HA 3.972 3.972 4.293 -0.321 RESID 143 (L): CA 56.462 56.462 56.830 -0.367 RESID 143 (L): CB 42.214 42.214 42.735 -0.521 RESID 143 (L): H 7.846 7.846 8.241 -0.395 N HA C CA CB H RESID 3 (D): 0.853 -0.195 ----- 0.327 -1.573 0.112 RESID 4 (D): -0.490 -0.600 ----- 0.326 -1.159 -0.399 RESID 5 (P): ----- -0.198 ----- -1.201 -0.453 ----- RESID 6 (S): -0.119 -0.040 ----- -1.751 1.000 -0.027 RESID 7 (A): 2.642 -0.199 ----- -0.997 0.611 -0.536 RESID 8 (A): 1.348 -0.225 ----- -1.488 0.114 0.322 RESID 9 (D): 1.444 -0.084 ----- -2.065 0.285 -0.039 RESID 10 (R): 1.737 -0.420 ----- -1.509 -0.560 0.071 RESID 11 (N): 1.022 -0.143 ----- -0.803 -0.573 0.342 RESID 12 (V): 0.958 0.947 ----- -0.138 0.293 -0.036 RESID 13 (E): 0.821 -0.655 ----- 5.701 0.865 -0.081 RESID 14 (I): -0.033 0.267 ----- -5.411 -1.337 0.468 RESID 15 (W): 4.536 -0.513 ----- 3.311 -0.293 0.622 RESID 16 (K): -3.242 -0.685 ----- 1.888 0.162 0.217 RESID 17 (I): 1.095 -0.208 ----- -1.131 -1.179 -0.862 RESID 18 (K): 2.706 -0.438 ----- 1.436 0.544 0.499 RESID 19 (K): 0.705 -0.502 ----- 0.329 -0.392 0.024 RESID 20 (L): 1.565 -0.232 ----- 0.127 -0.290 0.328 RESID 21 (I): 0.090 -0.652 ----- 3.231 1.167 0.188 RESID 22 (K): -1.301 -0.254 ----- -0.374 -0.308 -0.194 RESID 23 (S): 0.798 -0.297 ----- 0.507 -0.988 0.206 RESID 24 (L): -0.409 0.429 ----- -0.941 0.014 0.345 RESID 25 (E): 1.291 -0.265 ----- -0.196 -0.243 0.575 RESID 26 (A): 0.028 -0.267 ----- 0.358 -0.299 -0.004 RESID 27 (A): -1.736 -0.198 ----- -0.606 -0.061 -0.723 RESID 28 (R): 2.315 -0.013 ----- -1.101 0.064 0.454 RESID 29 (G): 0.738 ----- ----- -0.501 ----- -0.149 RESID 30 (N): 3.259 0.063 ----- -1.486 -1.296 -0.147 RESID 31 (G): 4.478 ----- ----- -0.821 ----- -0.489 RESID 32 (T): -3.691 0.306 ----- -0.589 ----- 0.055 RESID 33 (S): -0.345 -0.315 ----- 0.350 0.044 -0.585 RESID 34 (M): -1.892 -0.082 ----- 0.242 0.499 0.415 RESID 35 (I): 6.584 1.850 ----- -0.183 -1.837 1.404 RESID 36 (S): 0.302 -0.053 ----- -0.502 0.937 0.382 RESID 37 (L): 3.297 0.186 ----- 0.067 -0.329 1.319 RESID 38 (I): 12.726 0.025 ----- 0.247 -2.075 0.442 RESID 39 (I): 1.625 -0.213 ----- -0.815 2.168 0.773 RESID 40 (P): ----- -0.383 ----- 5.666 0.227 ----- RESID 41 (P): ----- -0.716 ----- 3.410 0.411 ----- RESID 42 (K): -2.787 -0.500 ----- 1.377 -1.392 -0.245 RESID 43 (D): 3.202 -0.387 ----- -0.365 -1.347 -0.169 RESID 44 (Q): -0.988 -0.064 ----- -0.651 0.158 1.109 RESID 45 (I): 3.011 -0.387 ----- -1.022 -1.711 -0.054 RESID 46 (S): -1.743 -0.298 ----- -0.211 -1.255 0.081 RESID 47 (R): 2.012 -0.246 ----- 0.147 0.936 -0.902 RESID 48 (V): 2.200 -0.566 ----- -0.230 0.152 -0.409 RESID 49 (A): 2.334 -0.196 ----- 0.152 -0.496 1.160 RESID 50 (K): 0.511 -0.258 ----- 0.213 -0.837 -0.427 RESID 51 (M): 3.613 -0.222 ----- 0.298 -1.321 -0.423 RESID 52 (L): -0.094 -0.540 ----- 0.607 -0.342 0.466 RESID 53 (A): 1.674 0.091 ----- -0.595 -0.599 0.141 RESID 54 (D): 5.011 -0.070 ----- 0.180 -1.787 0.442 RESID 55 (E): 2.498 -0.155 ----- -0.504 -0.452 0.615 RESID 56 (F): 2.047 0.457 ----- 0.195 0.407 0.572 RESID 57 (G): 1.214 ----- ----- 0.179 ----- -0.028 RESID 58 (T): 2.069 -0.113 ----- -0.092 -0.578 0.279 RESID 59 (A): 1.790 -0.172 ----- -0.535 0.189 0.459 RESID 60 (S): -0.473 0.484 ----- 1.207 -0.333 -0.346 RESID 61 (N): -1.238 -0.147 ----- -0.588 -0.080 -0.092 RESID 62 (I): 1.933 -0.204 ----- 1.218 -0.511 0.113 RESID 63 (K): 3.038 -0.275 ----- 0.533 0.207 0.099 RESID 64 (S): -3.770 0.082 ----- -1.257 -0.202 -0.440 RESID 65 (R): 4.041 0.418 ----- 0.124 3.221 -0.048 RESID 66 (V): -1.872 -0.040 ----- -1.178 0.550 -0.304 RESID 67 (N): 2.253 0.061 ----- -0.887 -0.157 -0.366 RESID 68 (R): 0.263 -0.338 ----- 0.319 0.527 0.872 RESID 69 (L): -1.545 -0.420 ----- 0.567 -0.348 -0.498 RESID 70 (S): 2.749 -0.167 ----- 0.080 -0.668 -0.125 RESID 71 (V): 1.446 -0.462 ----- 1.584 -0.164 -0.344 RESID 72 (L): -0.676 -0.392 ----- 0.684 -0.849 -0.446 RESID 73 (G): 0.555 ----- ----- -0.082 ----- 0.205 RESID 74 (A): 2.135 -0.040 ----- 1.234 -0.808 0.342 RESID 75 (I): 0.093 -0.230 ----- 0.724 0.435 0.502 RESID 76 (T): 3.623 0.346 ----- -0.037 0.074 0.231 RESID 77 (S): 0.610 -0.037 ----- 0.969 0.380 0.225 RESID 78 (V): 2.208 -0.086 ----- 0.240 -0.342 -0.195 RESID 79 (Q): 1.360 0.035 ----- -0.337 0.455 -0.042 RESID 80 (Q): -0.155 -0.335 ----- -0.096 -0.585 0.058 RESID 81 (R): -0.646 -0.227 ----- -1.538 -2.059 -0.318 RESID 82 (L): -2.619 -0.268 ----- -0.936 -0.240 0.013 RESID 83 (K): -4.761 -0.143 ----- -1.491 -0.091 -0.599 RESID 84 (L): -1.039 -0.174 ----- -1.682 -0.973 -0.755 RESID 85 (Y): 2.701 -0.083 ----- -1.427 0.268 -0.044 RESID 86 (N): 4.386 0.099 ----- -0.590 0.702 0.336 RESID 87 (K): -1.724 -0.078 ----- -0.576 -1.214 -0.139 RESID 88 (V): 6.989 -0.895 ----- 3.303 0.661 -0.089 RESID 89 (P): ----- -0.438 ----- 2.014 0.606 ----- RESID 90 (P): ----- 0.280 ----- 0.779 0.156 ----- RESID 91 (N): -3.925 0.172 ----- -1.512 -0.769 0.726 RESID 92 (G): 2.333 ----- ----- -1.170 ----- 0.757 RESID 93 (L): -8.418 0.091 ----- -0.556 5.270 0.847 RESID 94 (V): -2.506 -0.368 ----- -0.463 -0.444 0.239 RESID 95 (V): 7.478 -0.853 ----- 0.236 0.729 0.533 RESID 96 (Y): -0.944 -0.306 ----- 0.587 -0.753 -0.564 RESID 97 (C): -3.161 -0.213 ----- -0.453 1.681 0.512 RESID 98 (G): -1.700 ----- ----- 0.207 ----- 0.564 RESID 99 (T): 3.482 -0.636 ----- 0.386 -1.701 -0.039 RESID 100 (I): 0.549 -0.161 ----- -0.772 -0.262 0.255 RESID 101 (V): -3.582 -0.268 ----- 1.239 -1.528 -0.037 RESID 102 (T): -1.752 0.027 ----- 0.481 0.914 0.761 RESID 103 (E): 0.160 -0.064 ----- -0.376 -0.415 0.397 RESID 104 (E): -3.644 0.042 ----- -0.254 0.112 -0.149 RESID 105 (G): 1.145 ----- ----- -0.607 ----- -0.227 RESID 106 (K): 0.106 -0.179 ----- -0.611 0.530 -0.849 RESID 107 (E): -3.033 0.570 ----- -0.763 0.407 -0.352 RESID 108 (K): 2.825 -0.040 ----- -0.095 1.253 0.569 RESID 109 (K): -3.167 0.161 ----- -0.148 0.403 -0.063 RESID 110 (V): -2.339 -0.053 ----- -0.633 1.775 -0.179 RESID 111 (N): 0.562 -0.138 ----- 1.113 0.286 0.320 RESID 112 (I): 1.260 -0.131 ----- -0.990 -0.311 0.434 RESID 113 (D): -0.898 -0.176 ----- -1.271 -0.099 -0.357 RESID 114 (F): -1.778 -0.175 ----- -0.279 -1.036 0.333 RESID 115 (E): 3.738 0.164 ----- -1.231 1.475 0.236 RESID 116 (P): ----- 0.365 ----- 0.060 -1.494 ----- RESID 117 (F): 4.410 -0.416 ----- 0.098 -1.313 -0.305 RESID 118 (K): -0.315 -0.148 ----- -0.243 1.643 -0.060 RESID 119 (P): ----- 0.024 ----- 0.447 -0.280 ----- RESID 120 (I): 1.339 -0.297 ----- 1.705 0.027 -0.280 RESID 121 (N): -4.401 0.147 ----- -0.821 0.349 -0.489 RESID 122 (Q): 3.710 0.010 ----- -0.417 1.911 -0.652 RESID 123 (F): 3.996 0.237 ----- -0.902 1.228 -0.404 RESID 124 (M): 0.156 -0.538 ----- 0.512 0.987 -0.503 RESID 125 (Y): -1.381 0.381 ----- 0.023 0.243 -0.539 RESID 126 (F): 5.873 -0.551 ----- 0.700 3.779 1.711 RESID 127 (C): 3.474 0.250 ----- 0.020 -4.659 -0.484 RESID 128 (D): 4.486 0.420 ----- -1.952 2.164 0.428 RESID 129 (N): 0.142 0.304 ----- -1.501 0.047 0.628 RESID 130 (K): 0.486 -0.230 ----- -1.106 0.326 -0.062 RESID 131 (F): 0.177 -0.045 ----- -2.023 -0.982 0.555 RESID 132 (H): -1.041 -0.464 ----- 0.443 -1.944 0.275 RESID 133 (T): -0.474 -0.148 ----- -0.071 3.001 0.292 RESID 134 (E): 1.921 -0.234 ----- 1.120 -2.233 2.055 RESID 135 (A): -0.166 0.010 ----- -0.626 0.886 0.010 RESID 136 (L): -1.313 0.063 ----- -1.405 -0.170 -0.326 RESID 137 (T): 4.608 -0.035 ----- 1.493 -0.883 0.425 RESID 138 (A): 0.953 -0.330 ----- 0.449 -1.136 -0.447 RESID 139 (L): -0.131 0.004 ----- -0.570 0.884 -0.962 RESID 140 (L): -0.080 -0.000 ----- -1.528 -0.208 -0.184 RESID 141 (S): 2.246 -0.124 ----- -0.535 -0.097 -0.049 RESID 142 (D): 0.007 -0.159 ----- -0.218 -0.778 0.107 RESID 143 (L): 0.533 -0.321 ----- -0.367 -0.521 -0.395 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 135 Average Difference: -0.800 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 149 Average Difference: 0.110 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 142 Average Difference: 0.077 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 133 Average Difference: 0.069 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 135 Average Difference: -0.076 +/- 0.511 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.788 0.176 RESID 2 (A): HA 4.612 4.612 4.536 0.076 RESID 2 (A): CA 52.292 52.292 51.795 0.497 RESID 2 (A): H 8.065 8.065 8.022 0.043 RESID 3 (D): N 119.188 119.188 123.508 -4.320 RESID 3 (D): HA 4.610 4.610 4.834 -0.224 RESID 3 (D): CA 53.882 53.882 53.971 -0.089 RESID 3 (D): CB 40.810 40.810 41.044 -0.234 RESID 3 (D): H 8.203 8.203 8.592 -0.389 RESID 4 (D): N 121.607 121.607 121.602 0.005 RESID 4 (D): HA 4.372 4.372 4.992 -0.620 RESID 4 (D): CA 51.761 51.761 52.208 -0.447 RESID 4 (D): CB 40.910 40.910 43.587 -2.677 RESID 4 (D): H 7.954 7.954 8.113 -0.159 RESID 5 (P): HA 4.252 4.252 4.454 -0.202 RESID 5 (P): CA 63.368 63.368 64.540 -1.171 RESID 5 (P): CB 31.859 31.859 32.077 -0.218 RESID 6 (S): N 115.864 115.864 115.234 0.630 RESID 6 (S): HA 4.252 4.252 4.237 0.015 RESID 6 (S): CA 58.870 58.870 60.237 -1.367 RESID 6 (S): CB 63.368 63.368 62.294 1.074 RESID 6 (S): H 8.310 8.310 8.420 -0.110 RESID 7 (A): N 125.955 125.955 123.948 2.007 RESID 7 (A): HA 3.999 3.999 4.146 -0.147 RESID 7 (A): CA 53.309 53.309 54.061 -0.752 RESID 7 (A): CB 18.551 18.551 18.113 0.438 RESID 7 (A): H 7.854 7.854 7.475 0.379 RESID 8 (A): N 122.354 122.354 121.290 1.064 RESID 8 (A): HA 3.797 3.797 3.989 -0.192 RESID 8 (A): CA 53.595 53.595 55.123 -1.528 RESID 8 (A): CB 18.452 18.452 18.418 0.034 RESID 8 (A): H 7.910 7.910 7.853 0.057 RESID 9 (D): N 119.431 119.431 117.777 1.654 RESID 9 (D): HA 4.319 4.319 4.416 -0.097 RESID 9 (D): CA 55.143 55.143 57.666 -2.523 RESID 9 (D): CB 40.623 40.623 40.962 -0.339 RESID 9 (D): H 7.970 7.970 7.905 0.065 RESID 10 (R): N 122.263 122.263 120.359 1.904 RESID 10 (R): HA 3.836 3.836 4.216 -0.380 RESID 10 (R): CA 57.781 57.781 59.231 -1.450 RESID 10 (R): CB 29.881 29.881 30.304 -0.423 RESID 10 (R): H 8.036 8.036 7.898 0.138 RESID 11 (N): N 118.325 118.325 117.017 1.308 RESID 11 (N): HA 4.303 4.303 4.447 -0.144 RESID 11 (N): CA 55.143 55.143 55.950 -0.806 RESID 11 (N): CB 37.802 37.802 38.447 -0.645 RESID 11 (N): H 8.077 8.077 7.750 0.327 RESID 12 (V): N 122.103 122.103 121.343 0.760 RESID 12 (V): HA 3.615 3.615 2.574 1.041 RESID 12 (V): CA 65.621 65.621 66.421 -0.800 RESID 12 (V): CB 31.486 31.486 31.494 -0.008 RESID 12 (V): H 7.741 7.741 7.643 0.098 RESID 13 (E): N 120.785 120.785 119.461 1.324 RESID 13 (E): HA 3.234 3.234 3.862 -0.628 RESID 13 (E): CA 65.061 65.061 59.351 5.710 RESID 13 (E): CB 29.768 29.768 28.890 0.878 RESID 13 (E): H 7.751 7.751 7.826 -0.075 RESID 14 (I): N 120.199 120.199 120.146 0.053 RESID 14 (I): HA 3.788 3.788 3.490 0.298 RESID 14 (I): CA 58.182 58.182 63.567 -5.385 RESID 14 (I): CB 34.994 34.994 36.323 -1.329 RESID 14 (I): H 7.650 7.650 7.149 0.501 RESID 15 (W): N 120.828 120.828 117.591 3.237 RESID 15 (W): HA 4.053 4.053 4.618 -0.565 RESID 15 (W): CA 60.590 60.590 57.540 3.050 RESID 15 (W): CB 28.444 28.444 28.723 -0.279 RESID 15 (W): H 7.759 7.759 7.148 0.611 RESID 16 (K): N 119.063 119.063 122.286 -3.223 RESID 16 (K): HA 3.490 3.490 4.187 -0.697 RESID 16 (K): CA 59.969 59.969 58.099 1.870 RESID 16 (K): CB 32.178 32.178 32.008 0.170 RESID 16 (K): H 7.963 7.963 7.766 0.197 RESID 17 (I): N 120.609 120.609 119.587 1.022 RESID 17 (I): HA 3.611 3.611 3.868 -0.257 RESID 17 (I): CA 63.456 63.456 64.380 -0.924 RESID 17 (I): CB 36.298 36.298 37.541 -1.242 RESID 17 (I): H 7.630 7.630 8.502 -0.872 RESID 18 (K): N 121.687 121.687 119.206 2.481 RESID 18 (K): HA 3.583 3.583 4.044 -0.461 RESID 18 (K): CA 60.930 60.930 59.470 1.460 RESID 18 (K): CB 32.082 32.082 31.582 0.499 RESID 18 (K): H 8.297 8.297 7.715 0.582 RESID 19 (K): N 119.253 119.253 119.187 0.066 RESID 19 (K): HA 3.617 3.617 4.065 -0.448 RESID 19 (K): CA 58.985 58.985 58.584 0.402 RESID 19 (K): CB 31.859 31.859 32.133 -0.274 RESID 19 (K): H 7.685 7.685 7.570 0.115 RESID 20 (L): N 123.001 123.001 122.376 0.625 RESID 20 (L): HA 3.825 3.825 3.874 -0.049 RESID 20 (L): CA 57.781 57.781 58.039 -0.259 RESID 20 (L): CB 41.411 41.411 42.004 -0.593 RESID 20 (L): H 7.509 7.509 7.652 -0.143 RESID 21 (I): N 119.392 119.392 118.271 1.121 RESID 21 (I): HA 3.070 3.070 3.666 -0.596 RESID 21 (I): CA 66.495 66.495 63.931 2.564 RESID 21 (I): CB 38.203 38.203 36.982 1.221 RESID 21 (I): H 8.474 8.474 7.777 0.697 RESID 22 (K): N 117.524 117.524 118.660 -1.136 RESID 22 (K): HA 3.806 3.806 4.134 -0.328 RESID 22 (K): CA 58.813 58.813 58.540 0.273 RESID 22 (K): CB 31.887 31.887 32.067 -0.180 RESID 22 (K): H 7.300 7.300 7.543 -0.243 RESID 23 (S): N 114.880 114.880 115.125 -0.245 RESID 23 (S): HA 4.008 4.008 4.340 -0.332 RESID 23 (S): CA 61.106 61.106 60.791 0.315 RESID 23 (S): CB 62.587 62.587 63.634 -1.047 RESID 23 (S): H 7.653 7.653 7.608 0.045 RESID 24 (L): N 121.607 121.607 121.829 -0.222 RESID 24 (L): HA 3.872 3.872 3.424 0.448 RESID 24 (L): CA 56.863 56.863 57.775 -0.912 RESID 24 (L): CB 41.289 41.289 41.191 0.098 RESID 24 (L): H 8.158 8.158 8.527 -0.369 RESID 25 (E): N 119.392 119.392 117.595 1.797 RESID 25 (E): HA 3.881 3.881 4.205 -0.324 RESID 25 (E): CA 58.583 58.583 58.514 0.069 RESID 25 (E): CB 29.180 29.180 29.450 -0.270 RESID 25 (E): H 8.344 8.344 7.774 0.570 RESID 26 (A): N 119.228 119.228 119.726 -0.498 RESID 26 (A): HA 4.117 4.117 4.405 -0.288 RESID 26 (A): CA 51.990 51.990 51.630 0.360 RESID 26 (A): CB 18.953 18.953 19.564 -0.611 RESID 26 (A): H 7.154 7.154 7.495 -0.341 RESID 27 (A): N 121.417 121.417 123.851 -2.434 RESID 27 (A): HA 4.070 4.070 4.300 -0.230 RESID 27 (A): CA 52.468 52.468 52.858 -0.390 RESID 27 (A): CB 19.303 19.303 19.448 -0.145 RESID 27 (A): H 6.833 6.833 7.441 -0.608 RESID 28 (R): N 123.986 123.986 121.913 2.073 RESID 28 (R): HA 4.496 4.496 4.513 -0.017 RESID 28 (R): CA 54.169 54.169 55.199 -1.030 RESID 28 (R): CB 32.961 32.961 32.813 0.148 RESID 28 (R): H 8.679 8.679 8.293 0.386 RESID 29 (G): N 109.466 109.466 107.775 1.691 RESID 29 (G): CA 44.389 44.389 44.860 -0.471 RESID 29 (G): H 8.091 8.091 8.215 -0.124 RESID 30 (N): N 120.048 120.048 116.704 3.344 RESID 30 (N): HA 4.655 4.655 4.601 0.054 RESID 30 (N): CA 51.629 51.629 53.083 -1.454 RESID 30 (N): CB 37.802 37.802 39.140 -1.338 RESID 30 (N): H 8.419 8.419 8.618 -0.199 RESID 31 (G): N 110.450 110.450 105.933 4.517 RESID 31 (G): CA 44.686 44.686 45.441 -0.755 RESID 31 (G): H 8.071 8.071 8.576 -0.505 RESID 32 (T): N 112.929 112.929 116.516 -3.587 RESID 32 (T): HA 4.993 4.993 4.557 0.436 RESID 32 (T): CA 59.598 59.598 60.209 -0.611 RESID 32 (T): H 7.747 7.747 7.734 0.013 RESID 33 (S): N 115.208 115.208 115.516 -0.308 RESID 33 (S): HA 4.335 4.335 4.716 -0.381 RESID 33 (S): CA 58.067 58.067 57.998 0.069 RESID 33 (S): CB 64.572 64.572 65.153 -0.581 RESID 33 (S): H 7.701 7.701 8.418 -0.717 RESID 34 (M): N 120.869 120.869 122.434 -1.565 RESID 34 (M): HA 4.666 4.666 4.703 -0.037 RESID 34 (M): CA 54.799 54.799 54.508 0.291 RESID 34 (M): CB 34.700 34.700 34.269 0.431 RESID 34 (M): H 8.679 8.679 8.261 0.418 RESID 35 (I): N 126.806 126.806 119.755 7.051 RESID 35 (I): HA 5.170 5.170 3.259 1.911 RESID 35 (I): CA 59.902 59.902 60.110 -0.208 RESID 35 (I): CB 39.673 39.673 41.468 -1.796 RESID 35 (I): H 9.562 9.562 8.055 1.507 RESID 36 (S): N 122.217 122.217 121.235 0.982 RESID 36 (S): HA 4.968 4.968 5.119 -0.151 RESID 36 (S): CA 56.602 56.602 57.373 -0.771 RESID 36 (S): CB 64.572 64.572 63.913 0.659 RESID 36 (S): H 8.422 8.422 8.114 0.308 RESID 37 (L): N 128.938 128.938 125.938 3.000 RESID 37 (L): HA 4.981 4.981 4.875 0.106 RESID 37 (L): CA 53.481 53.481 53.257 0.224 RESID 37 (L): CB 45.376 45.376 45.770 -0.394 RESID 37 (L): H 8.916 8.916 7.622 1.294 RESID 38 (I): N 128.296 128.296 115.168 13.128 RESID 38 (I): HA 4.972 4.972 4.946 0.026 RESID 38 (I): CA 59.845 59.845 59.554 0.291 RESID 38 (I): CB 39.005 39.005 41.073 -2.068 RESID 38 (I): H 8.740 8.740 8.383 0.357 RESID 39 (I): N 125.429 125.429 123.494 1.935 RESID 39 (I): HA 4.399 4.399 4.590 -0.191 RESID 39 (I): CA 57.723 57.723 58.607 -0.884 RESID 39 (I): CB 40.661 40.661 38.220 2.441 RESID 39 (I): H 8.960 8.960 8.248 0.712 RESID 40 (P): HA 4.407 4.407 4.801 -0.394 RESID 40 (P): CA 67.182 67.182 61.537 5.645 RESID 40 (P): CB 31.372 31.372 31.103 0.269 RESID 41 (P): HA 3.821 3.821 4.523 -0.702 RESID 41 (P): CA 67.815 67.815 64.382 3.433 RESID 41 (P): CB 32.177 32.177 31.869 0.308 RESID 42 (K): N 113.683 113.683 117.674 -3.991 RESID 42 (K): HA 3.956 3.956 4.405 -0.449 RESID 42 (K): CA 56.806 56.806 56.266 0.541 RESID 42 (K): CB 30.182 30.182 32.340 -2.158 RESID 42 (K): H 8.004 8.004 8.307 -0.303 RESID 43 (D): N 121.628 121.628 117.898 3.730 RESID 43 (D): HA 4.435 4.435 4.810 -0.375 RESID 43 (D): CA 52.506 52.506 53.133 -0.627 RESID 43 (D): CB 42.215 42.215 43.747 -1.532 RESID 43 (D): H 7.290 7.290 7.464 -0.174 RESID 44 (Q): N 117.587 117.587 118.771 -1.184 RESID 44 (Q): HA 4.537 4.537 4.577 -0.040 RESID 44 (Q): CA 53.939 53.939 54.371 -0.432 RESID 44 (Q): CB 31.544 31.544 31.854 -0.310 RESID 44 (Q): H 9.610 9.610 8.402 1.208 RESID 45 (I): N 126.939 126.939 123.147 3.792 RESID 45 (I): HA 3.301 3.301 3.695 -0.394 RESID 45 (I): CA 63.284 63.284 64.290 -1.006 RESID 45 (I): CB 35.633 35.633 37.420 -1.787 RESID 45 (I): H 8.806 8.806 8.847 -0.041 RESID 46 (S): N 113.239 113.239 115.094 -1.855 RESID 46 (S): HA 3.931 3.931 4.241 -0.310 RESID 46 (S): CA 60.762 60.762 61.388 -0.626 RESID 46 (S): CB 61.464 61.464 62.615 -1.151 RESID 46 (S): H 8.476 8.476 8.304 0.172 RESID 47 (R): N 124.530 124.530 122.490 2.040 RESID 47 (R): HA 3.791 3.791 4.029 -0.238 RESID 47 (R): CA 58.927 58.927 59.043 -0.116 RESID 47 (R): CB 30.583 30.583 29.724 0.859 RESID 47 (R): H 6.731 6.731 7.549 -0.818 RESID 48 (V): N 121.935 121.935 118.422 3.513 RESID 48 (V): HA 3.147 3.147 3.909 -0.762 RESID 48 (V): CA 66.208 66.208 65.407 0.801 RESID 48 (V): CB 31.468 31.468 31.788 -0.320 RESID 48 (V): H 7.257 7.257 7.473 -0.216 RESID 49 (A): N 122.345 122.345 121.757 0.588 RESID 49 (A): HA 3.882 3.882 4.172 -0.290 RESID 49 (A): CA 55.143 55.143 55.081 0.062 RESID 49 (A): CB 17.650 17.650 18.401 -0.751 RESID 49 (A): H 8.864 8.864 7.673 1.191 RESID 50 (K): N 120.376 120.376 118.625 1.751 RESID 50 (K): HA 3.903 3.903 4.171 -0.268 RESID 50 (K): CA 58.927 58.927 58.985 -0.058 RESID 50 (K): CB 31.586 31.586 32.065 -0.479 RESID 50 (K): H 7.380 7.380 8.314 -0.934 RESID 51 (M): N 121.641 121.641 118.290 3.351 RESID 51 (M): HA 3.935 3.935 4.237 -0.302 RESID 51 (M): CA 58.927 58.927 58.303 0.624 RESID 51 (M): CB 30.734 30.734 32.335 -1.601 RESID 51 (M): H 7.508 7.508 7.522 -0.014 RESID 52 (L): N 120.125 120.125 120.221 -0.096 RESID 52 (L): HA 3.657 3.657 4.258 -0.601 RESID 52 (L): CA 57.437 57.437 56.522 0.915 RESID 52 (L): CB 41.554 41.554 42.012 -0.458 RESID 52 (L): H 8.203 8.203 7.721 0.482 RESID 53 (A): N 123.639 123.639 122.244 1.395 RESID 53 (A): HA 3.945 3.945 3.858 0.087 RESID 53 (A): CA 54.799 54.799 55.469 -0.670 RESID 53 (A): CB 17.249 17.249 17.770 -0.521 RESID 53 (A): H 7.775 7.775 7.699 0.076 RESID 54 (D): N 123.165 123.165 118.203 4.962 RESID 54 (D): HA 4.329 4.329 4.421 -0.092 RESID 54 (D): CA 57.207 57.207 57.527 -0.320 RESID 54 (D): CB 39.105 39.105 40.901 -1.796 RESID 54 (D): H 8.156 8.156 7.663 0.493 RESID 55 (E): N 122.017 122.017 119.364 2.653 RESID 55 (E): HA 3.876 3.876 4.045 -0.169 RESID 55 (E): CA 58.583 58.583 59.050 -0.467 RESID 55 (E): CB 29.019 29.019 29.433 -0.414 RESID 55 (E): H 8.221 8.221 7.599 0.622 RESID 56 (F): N 123.334 123.334 121.335 1.999 RESID 56 (F): HA 4.681 4.681 4.223 0.458 RESID 56 (F): CA 61.515 61.515 61.362 0.152 RESID 56 (F): CB 39.212 39.212 38.797 0.415 RESID 56 (F): H 8.711 8.711 8.234 0.477 RESID 57 (G): N 107.156 107.156 106.085 1.071 RESID 57 (G): CA 47.483 47.483 47.397 0.086 RESID 57 (G): H 7.985 7.985 8.016 -0.031 RESID 58 (T): N 118.940 118.940 117.744 1.196 RESID 58 (T): HA 4.062 4.062 4.258 -0.196 RESID 58 (T): CA 65.406 65.406 65.845 -0.439 RESID 58 (T): CB 68.408 68.408 69.214 -0.806 RESID 58 (T): H 7.992 7.992 7.697 0.295 RESID 59 (A): N 126.365 126.365 125.287 1.078 RESID 59 (A): HA 3.928 3.928 4.070 -0.142 RESID 59 (A): CA 53.939 53.939 54.631 -0.692 RESID 59 (A): CB 18.151 18.151 17.689 0.461 RESID 59 (A): H 8.351 8.351 8.189 0.162 RESID 60 (S): N 112.435 112.435 111.434 1.001 RESID 60 (S): HA 4.632 4.632 4.120 0.512 RESID 60 (S): CA 61.220 61.220 59.030 2.190 RESID 60 (S): CB 62.686 62.686 62.854 -0.168 RESID 60 (S): H 7.459 7.459 7.762 -0.303 RESID 61 (N): N 116.971 116.971 118.644 -1.673 RESID 61 (N): HA 4.513 4.513 4.600 -0.087 RESID 61 (N): CA 53.022 53.022 53.590 -0.568 RESID 61 (N): CB 39.005 39.005 38.753 0.252 RESID 61 (N): H 7.372 7.372 7.621 -0.249 RESID 62 (I): N 123.980 123.980 122.114 1.866 RESID 62 (I): HA 3.636 3.636 3.864 -0.228 RESID 62 (I): CA 63.428 63.428 62.375 1.053 RESID 62 (I): CB 38.430 38.430 39.031 -0.601 RESID 62 (I): H 7.461 7.461 7.312 0.149 RESID 63 (K): N 128.982 128.982 126.168 2.814 RESID 63 (K): HA 3.797 3.797 4.074 -0.277 RESID 63 (K): CA 58.698 58.698 58.193 0.505 RESID 63 (K): CB 32.706 32.706 32.498 0.208 RESID 63 (K): H 8.417 8.417 8.336 0.081 RESID 64 (S): N 114.306 114.306 117.995 -3.689 RESID 64 (S): HA 4.616 4.616 4.545 0.071 RESID 64 (S): CA 56.749 56.749 57.960 -1.211 RESID 64 (S): CB 62.962 62.962 63.229 -0.267 RESID 64 (S): H 7.599 7.599 8.049 -0.450 RESID 65 (R): N 132.125 132.125 128.355 3.770 RESID 65 (R): HA 4.306 4.306 3.916 0.390 RESID 65 (R): CA 59.902 59.902 59.745 0.157 RESID 65 (R): CB 33.098 33.098 29.966 3.132 RESID 65 (R): H 8.689 8.689 8.776 -0.087 RESID 66 (V): N 116.947 116.947 118.906 -1.959 RESID 66 (V): HA 3.551 3.551 3.516 0.035 RESID 66 (V): CA 65.463 65.463 66.194 -0.731 RESID 66 (V): CB 31.586 31.586 31.228 0.358 RESID 66 (V): H 7.946 7.946 8.287 -0.341 RESID 67 (N): N 119.499 119.499 116.830 2.669 RESID 67 (N): HA 4.412 4.412 4.351 0.061 RESID 67 (N): CA 55.373 55.373 56.172 -0.799 RESID 67 (N): CB 38.036 38.036 38.128 -0.092 RESID 67 (N): H 7.386 7.386 7.776 -0.390 RESID 68 (R): N 122.132 122.132 121.888 0.244 RESID 68 (R): HA 3.594 3.594 3.935 -0.341 RESID 68 (R): CA 59.798 59.798 59.475 0.323 RESID 68 (R): CB 30.559 30.559 30.035 0.524 RESID 68 (R): H 8.566 8.566 7.692 0.874 RESID 69 (L): N 116.564 116.564 118.012 -1.448 RESID 69 (L): HA 3.783 3.783 4.200 -0.417 RESID 69 (L): CA 57.895 57.895 57.228 0.666 RESID 69 (L): CB 40.609 40.609 40.894 -0.285 RESID 69 (L): H 8.167 8.167 8.616 -0.449 RESID 70 (S): N 116.805 116.805 114.037 2.768 RESID 70 (S): HA 4.132 4.132 4.266 -0.134 RESID 70 (S): CA 61.450 61.450 61.226 0.224 RESID 70 (S): CB 62.635 62.635 63.114 -0.479 RESID 70 (S): H 7.589 7.589 7.554 0.035 RESID 71 (V): N 124.991 124.991 123.482 1.509 RESID 71 (V): HA 3.483 3.483 3.934 -0.451 RESID 71 (V): CA 66.839 66.839 64.633 2.205 RESID 71 (V): CB 31.649 31.649 32.071 -0.422 RESID 71 (V): H 7.934 7.934 8.245 -0.311 RESID 72 (L): N 118.680 118.680 119.582 -0.902 RESID 72 (L): HA 3.721 3.721 4.033 -0.312 RESID 72 (L): CA 58.239 58.239 57.863 0.376 RESID 72 (L): CB 40.298 40.298 41.016 -0.718 RESID 72 (L): H 8.354 8.354 8.703 -0.349 RESID 73 (G): N 106.674 106.674 106.274 0.400 RESID 73 (G): CA 46.945 46.945 47.220 -0.275 RESID 73 (G): H 8.052 8.052 7.892 0.160 RESID 74 (A): N 127.313 127.313 124.219 3.094 RESID 74 (A): HA 4.153 4.153 4.017 0.136 RESID 74 (A): CA 55.373 55.373 54.651 0.722 RESID 74 (A): CB 17.806 17.806 18.719 -0.913 RESID 74 (A): H 7.784 7.784 7.410 0.374 RESID 75 (I): N 119.310 119.310 118.933 0.377 RESID 75 (I): HA 3.362 3.362 3.607 -0.245 RESID 75 (I): CA 66.610 66.610 65.712 0.898 RESID 75 (I): CB 38.424 38.424 37.972 0.452 RESID 75 (I): H 8.638 8.638 7.929 0.709 RESID 76 (T): N 116.205 116.205 112.567 3.638 RESID 76 (T): HA 4.227 4.227 3.862 0.365 RESID 76 (T): CA 66.782 66.782 66.835 -0.053 RESID 76 (T): CB 68.478 68.478 68.311 0.167 RESID 76 (T): H 8.317 8.317 8.246 0.071 RESID 77 (S): N 118.405 118.405 116.538 1.867 RESID 77 (S): HA 4.173 4.173 4.295 -0.122 RESID 77 (S): CA 62.482 62.482 60.608 1.875 RESID 77 (S): CB 63.484 63.484 62.964 0.520 RESID 77 (S): H 7.843 7.843 7.675 0.168 RESID 78 (V): N 124.171 124.171 122.080 2.091 RESID 78 (V): HA 3.573 3.573 3.777 -0.204 RESID 78 (V): CA 66.724 66.724 66.070 0.654 RESID 78 (V): CB 30.984 30.984 32.161 -1.177 RESID 78 (V): H 8.153 8.153 7.604 0.549 RESID 79 (Q): N 120.008 120.008 118.946 1.062 RESID 79 (Q): HA 3.929 3.929 3.861 0.068 RESID 79 (Q): CA 59.386 59.386 59.627 -0.241 RESID 79 (Q): CB 28.779 28.779 28.427 0.352 RESID 79 (Q): H 8.688 8.688 8.772 -0.084 RESID 80 (Q): N 116.870 116.870 116.974 -0.104 RESID 80 (Q): HA 3.775 3.775 4.059 -0.284 RESID 80 (Q): CA 58.526 58.526 58.775 -0.249 RESID 80 (Q): CB 27.977 27.977 28.492 -0.515 RESID 80 (Q): H 7.850 7.850 7.794 0.056 RESID 81 (R): N 119.074 119.074 119.303 -0.229 RESID 81 (R): HA 3.992 3.992 4.217 -0.225 RESID 81 (R): CA 56.634 56.634 58.044 -1.410 RESID 81 (R): CB 28.322 28.322 30.369 -2.047 RESID 81 (R): H 7.520 7.520 7.736 -0.216 RESID 82 (L): N 117.238 117.238 120.304 -3.066 RESID 82 (L): HA 3.891 3.891 4.178 -0.287 RESID 82 (L): CA 57.437 57.437 58.391 -0.954 RESID 82 (L): CB 40.810 40.810 41.102 -0.291 RESID 82 (L): H 8.189 8.189 8.179 0.010 RESID 83 (K): N 114.899 114.899 119.609 -4.710 RESID 83 (K): HA 3.945 3.945 4.088 -0.143 RESID 83 (K): CA 57.666 57.666 59.188 -1.522 RESID 83 (K): CB 31.987 31.987 32.093 -0.105 RESID 83 (K): H 7.064 7.064 7.796 -0.732 RESID 84 (L): N 117.840 117.840 118.863 -1.023 RESID 84 (L): HA 3.873 3.873 4.032 -0.159 RESID 84 (L): CA 55.315 55.315 56.980 -1.665 RESID 84 (L): CB 40.929 40.929 41.861 -0.932 RESID 84 (L): H 7.271 7.271 7.959 -0.688 RESID 85 (Y): N 119.720 119.720 116.786 2.934 RESID 85 (Y): HA 4.255 4.255 4.376 -0.121 RESID 85 (Y): CA 58.067 58.067 59.225 -1.158 RESID 85 (Y): CB 39.068 39.068 38.823 0.245 RESID 85 (Y): H 7.633 7.633 7.617 0.016 RESID 86 (N): N 119.638 119.638 115.069 4.569 RESID 86 (N): HA 4.474 4.474 4.338 0.136 RESID 86 (N): CA 53.882 53.882 54.648 -0.766 RESID 86 (N): CB 38.742 38.742 38.308 0.434 RESID 86 (N): H 8.622 8.622 8.639 -0.017 RESID 87 (K): N 116.321 116.321 118.169 -1.848 RESID 87 (K): HA 4.498 4.498 4.460 0.038 RESID 87 (K): CA 54.169 54.169 54.762 -0.593 RESID 87 (K): CB 34.673 34.673 35.613 -0.940 RESID 87 (K): H 7.631 7.631 7.843 -0.212 RESID 88 (V): N 125.141 125.141 118.999 6.142 RESID 88 (V): HA 3.622 3.622 4.515 -0.893 RESID 88 (V): CA 61.966 61.966 58.923 3.042 RESID 88 (V): CB 32.288 32.288 30.895 1.393 RESID 88 (V): H 8.357 8.357 8.442 -0.085 RESID 89 (P): HA 4.253 4.253 4.685 -0.432 RESID 89 (P): CA 63.340 63.340 61.409 1.931 RESID 89 (P): CB 31.554 31.554 30.850 0.704 RESID 90 (P): HA 4.500 4.500 4.250 0.250 RESID 90 (P): CA 65.979 65.979 65.485 0.494 RESID 90 (P): CB 32.188 32.188 32.086 0.102 RESID 91 (N): N 112.735 112.735 116.457 -3.722 RESID 91 (N): HA 4.655 4.655 4.566 0.089 RESID 91 (N): CA 51.875 51.875 53.777 -1.902 RESID 91 (N): CB 37.443 37.443 38.812 -1.369 RESID 91 (N): H 9.163 9.163 8.527 0.636 RESID 92 (G): N 108.893 108.893 106.589 2.304 RESID 92 (G): CA 43.441 43.441 44.671 -1.230 RESID 92 (G): H 7.898 7.898 7.195 0.703 RESID 93 (L): N 117.751 117.751 126.043 -8.292 RESID 93 (L): HA 4.324 4.324 4.225 0.099 RESID 93 (L): CA 53.767 53.767 54.298 -0.531 RESID 93 (L): CB 47.527 47.527 42.165 5.362 RESID 93 (L): H 8.508 8.508 7.556 0.952 RESID 94 (V): N 126.296 126.296 129.571 -3.275 RESID 94 (V): HA 4.350 4.350 4.840 -0.490 RESID 94 (V): CA 60.475 60.475 60.793 -0.318 RESID 94 (V): CB 32.168 32.168 32.606 -0.438 RESID 94 (V): H 8.168 8.168 8.117 0.051 RESID 95 (V): N 125.531 125.531 119.745 5.786 RESID 95 (V): HA 4.140 4.140 4.886 -0.746 RESID 95 (V): CA 60.303 60.303 59.625 0.678 RESID 95 (V): CB 35.195 35.195 33.797 1.399 RESID 95 (V): H 8.744 8.744 8.362 0.382 RESID 96 (Y): N 123.577 123.577 125.057 -1.480 RESID 96 (Y): HA 5.332 5.332 5.651 -0.319 RESID 96 (Y): CA 56.577 56.577 55.826 0.751 RESID 96 (Y): CB 40.620 40.620 40.816 -0.196 RESID 96 (Y): H 8.698 8.698 9.211 -0.513 RESID 97 (C): N 120.144 120.144 122.647 -2.503 RESID 97 (C): HA 5.548 5.548 5.763 -0.215 RESID 97 (C): CA 56.577 56.577 57.126 -0.549 RESID 97 (C): CB 31.786 31.786 30.354 1.432 RESID 97 (C): H 8.796 8.796 8.266 0.530 RESID 98 (G): N 112.534 112.534 112.882 -0.348 RESID 98 (G): CA 45.798 45.798 45.252 0.546 RESID 98 (G): H 8.776 8.776 8.238 0.538 RESID 99 (T): N 119.083 119.083 116.489 2.594 RESID 99 (T): HA 4.821 4.821 5.340 -0.519 RESID 99 (T): CA 62.294 62.294 62.104 0.190 RESID 99 (T): CB 69.781 69.781 70.106 -0.326 RESID 99 (T): H 8.168 8.168 8.422 -0.254 RESID 100 (I): N 122.250 122.250 123.252 -1.002 RESID 100 (I): HA 4.577 4.577 4.702 -0.125 RESID 100 (I): CA 58.583 58.583 58.436 0.147 RESID 100 (I): CB 40.509 40.509 40.052 0.457 RESID 100 (I): H 8.838 8.838 8.509 0.329 RESID 101 (V): N 120.622 120.622 124.240 -3.618 RESID 101 (V): HA 4.650 4.650 4.745 -0.095 RESID 101 (V): CA 60.590 60.590 59.326 1.264 RESID 101 (V): CB 32.889 32.889 34.535 -1.646 RESID 101 (V): H 8.310 8.310 8.415 -0.105 RESID 102 (T): N 118.661 118.661 121.226 -2.565 RESID 102 (T): HA 4.658 4.658 4.620 0.038 RESID 102 (T): CA 60.590 60.590 60.302 0.288 RESID 102 (T): CB 71.189 71.189 70.242 0.947 RESID 102 (T): H 8.867 8.867 8.240 0.627 RESID 103 (E): N 121.906 121.906 120.747 1.159 RESID 103 (E): HA 3.918 3.918 4.112 -0.194 RESID 103 (E): CA 58.927 58.927 58.737 0.190 RESID 103 (E): CB 28.930 28.930 29.198 -0.268 RESID 103 (E): H 9.243 9.243 8.781 0.462 RESID 104 (E): N 116.013 116.013 117.711 -1.698 RESID 104 (E): HA 4.174 4.174 4.170 0.004 RESID 104 (E): CA 56.233 56.233 56.215 0.018 RESID 104 (E): CB 29.467 29.467 29.360 0.106 RESID 104 (E): H 7.716 7.716 7.724 -0.008 RESID 105 (G): N 109.001 109.001 107.647 1.354 RESID 105 (G): CA 44.705 44.705 45.289 -0.584 RESID 105 (G): H 8.045 8.045 7.975 0.070 RESID 106 (K): N 119.559 119.559 119.010 0.549 RESID 106 (K): HA 4.331 4.331 4.661 -0.330 RESID 106 (K): CA 54.455 54.455 54.510 -0.055 RESID 106 (K): CB 33.422 33.422 33.410 0.012 RESID 106 (K): H 6.924 6.924 7.549 -0.625 RESID 107 (E): N 121.771 121.771 125.082 -3.311 RESID 107 (E): HA 4.954 4.954 4.342 0.612 RESID 107 (E): CA 55.602 55.602 56.384 -0.782 RESID 107 (E): CB 31.285 31.285 30.468 0.817 RESID 107 (E): H 8.371 8.371 8.710 -0.339 RESID 108 (K): N 125.216 125.216 121.408 3.808 RESID 108 (K): HA 4.440 4.440 4.410 0.030 RESID 108 (K): CA 55.086 55.086 55.405 -0.319 RESID 108 (K): CB 35.915 35.915 34.439 1.476 RESID 108 (K): H 8.946 8.946 8.090 0.856 RESID 109 (K): N 125.136 125.136 128.678 -3.542 RESID 109 (K): HA 4.636 4.636 4.480 0.156 RESID 109 (K): CA 55.774 55.774 56.372 -0.598 RESID 109 (K): CB 32.800 32.800 32.683 0.117 RESID 109 (K): H 8.548 8.548 8.550 -0.002 RESID 110 (V): N 125.626 125.626 128.031 -2.405 RESID 110 (V): HA 4.076 4.076 4.055 0.021 RESID 110 (V): CA 61.564 61.564 62.413 -0.849 RESID 110 (V): CB 33.892 33.892 32.701 1.191 RESID 110 (V): H 8.850 8.850 8.977 -0.127 RESID 111 (N): N 126.837 126.837 127.046 -0.209 RESID 111 (N): HA 5.288 5.288 5.351 -0.063 RESID 111 (N): CA 53.309 53.309 52.521 0.788 RESID 111 (N): CB 40.469 40.469 40.255 0.214 RESID 111 (N): H 8.711 8.711 8.524 0.187 RESID 112 (I): N 125.729 125.729 124.615 1.114 RESID 112 (I): HA 4.384 4.384 4.525 -0.141 RESID 112 (I): CA 60.189 60.189 60.929 -0.740 RESID 112 (I): CB 41.852 41.852 42.417 -0.565 RESID 112 (I): H 8.931 8.931 8.626 0.305 RESID 113 (D): N 122.734 122.734 123.477 -0.743 RESID 113 (D): HA 5.790 5.790 5.954 -0.164 RESID 113 (D): CA 52.205 52.205 53.501 -1.296 RESID 113 (D): CB 43.521 43.521 43.669 -0.148 RESID 113 (D): H 8.116 8.116 8.480 -0.364 RESID 114 (F): N 116.385 116.385 119.340 -2.955 RESID 114 (F): HA 4.703 4.703 5.040 -0.337 RESID 114 (F): CA 56.462 56.462 56.586 -0.124 RESID 114 (F): CB 39.707 39.707 40.296 -0.589 RESID 114 (F): H 8.613 8.613 8.415 0.198 RESID 115 (E): N 124.642 124.642 121.434 3.208 RESID 115 (E): HA 4.793 4.793 4.777 0.016 RESID 115 (E): CA 51.703 51.703 52.923 -1.220 RESID 115 (E): CB 31.125 31.125 30.456 0.669 RESID 115 (E): H 8.591 8.591 8.653 -0.062 RESID 116 (P): HA 4.583 4.583 4.310 0.273 RESID 116 (P): CA 62.351 62.351 62.475 -0.124 RESID 116 (P): CB 30.962 30.962 32.267 -1.305 RESID 117 (F): N 116.676 116.676 112.794 3.882 RESID 117 (F): HA 4.194 4.194 4.570 -0.376 RESID 117 (F): CA 58.639 58.639 58.196 0.443 RESID 117 (F): CB 38.752 38.752 40.172 -1.420 RESID 117 (F): H 7.842 7.842 8.251 -0.409 RESID 118 (K): N 118.589 118.589 119.102 -0.513 RESID 118 (K): HA 4.183 4.183 4.371 -0.188 RESID 118 (K): CA 52.334 52.334 52.373 -0.039 RESID 118 (K): CB 34.193 34.193 32.011 2.182 RESID 118 (K): H 6.889 6.889 7.144 -0.255 RESID 119 (P): HA 4.523 4.523 4.545 -0.022 RESID 119 (P): CA 62.616 62.616 62.275 0.341 RESID 119 (P): CB 32.172 32.172 32.412 -0.240 RESID 120 (I): N 121.968 121.968 122.670 -0.702 RESID 120 (I): HA 3.906 3.906 4.161 -0.255 RESID 120 (I): CA 60.418 60.418 58.550 1.868 RESID 120 (I): CB 38.805 38.805 38.002 0.803 RESID 120 (I): H 7.440 7.440 7.616 -0.176 RESID 121 (N): N 120.951 120.951 126.186 -5.235 RESID 121 (N): HA 4.632 4.632 4.356 0.276 RESID 121 (N): CA 53.882 53.882 55.091 -1.209 RESID 121 (N): CB 39.298 39.298 38.538 0.761 RESID 121 (N): H 8.112 8.112 9.124 -1.012 RESID 122 (Q): N 118.826 118.826 115.478 3.348 RESID 122 (Q): HA 4.412 4.412 4.496 -0.084 RESID 122 (Q): CA 54.398 54.398 54.172 0.226 RESID 122 (Q): CB 31.486 31.486 30.754 0.732 RESID 122 (Q): H 7.009 7.009 7.566 -0.557 RESID 123 (F): N 122.795 122.795 118.781 4.014 RESID 123 (F): HA 4.714 4.714 4.501 0.213 RESID 123 (F): CA 57.207 57.207 58.117 -0.910 RESID 123 (F): CB 39.718 39.718 38.913 0.805 RESID 123 (F): H 8.335 8.335 8.727 -0.392 RESID 124 (M): N 126.990 126.990 126.540 0.450 RESID 124 (M): HA 3.984 3.984 4.453 -0.469 RESID 124 (M): CA 54.799 54.799 54.492 0.307 RESID 124 (M): CB 37.330 37.330 36.399 0.931 RESID 124 (M): H 7.992 7.992 8.515 -0.523 RESID 125 (Y): N 122.216 122.216 124.937 -2.721 RESID 125 (Y): HA 4.904 4.904 4.471 0.433 RESID 125 (Y): CA 56.749 56.749 57.194 -0.445 RESID 125 (Y): CB 41.153 41.153 40.300 0.853 RESID 125 (Y): H 7.552 7.552 8.130 -0.578 RESID 126 (F): N 124.584 124.584 118.899 5.685 RESID 126 (F): HA 4.075 4.075 4.704 -0.629 RESID 126 (F): CA 56.405 56.405 55.743 0.662 RESID 126 (F): CB 44.419 44.419 40.617 3.802 RESID 126 (F): H 8.271 8.271 6.451 1.820 RESID 127 (C): N 124.011 124.011 120.557 3.454 RESID 127 (C): HA 4.796 4.796 4.551 0.245 RESID 127 (C): CA 57.840 57.840 57.957 -0.117 RESID 127 (C): CB 25.931 25.931 30.353 -4.422 RESID 127 (C): H 8.442 8.442 8.922 -0.480 RESID 128 (D): N 127.486 127.486 121.894 5.592 RESID 128 (D): HA 5.006 5.006 4.655 0.351 RESID 128 (D): CA 52.506 52.506 54.657 -2.151 RESID 128 (D): CB 44.396 44.396 42.303 2.093 RESID 128 (D): H 8.907 8.907 8.450 0.457 RESID 129 (N): N 119.092 119.092 117.096 1.996 RESID 129 (N): HA 4.664 4.664 4.373 0.291 RESID 129 (N): CA 52.735 52.735 54.044 -1.309 RESID 129 (N): CB 37.902 37.902 37.235 0.667 RESID 129 (N): H 9.136 9.136 8.645 0.491 RESID 130 (K): N 114.367 114.367 113.890 0.477 RESID 130 (K): HA 4.163 4.163 4.357 -0.194 RESID 130 (K): CA 54.226 54.226 55.567 -1.341 RESID 130 (K): CB 34.092 34.092 33.942 0.150 RESID 130 (K): H 7.115 7.115 7.191 -0.076 RESID 131 (F): N 121.117 121.117 120.910 0.207 RESID 131 (F): HA 4.515 4.515 4.566 -0.051 RESID 131 (F): CA 57.150 57.150 59.109 -1.959 RESID 131 (F): CB 39.089 39.089 40.060 -0.971 RESID 131 (F): H 9.291 9.291 8.750 0.541 RESID 132 (H): N 121.897 121.897 123.371 -1.474 RESID 132 (H): HA 4.383 4.383 4.851 -0.468 RESID 132 (H): CA 56.003 56.003 55.441 0.562 RESID 132 (H): CB 28.343 28.343 30.107 -1.764 RESID 132 (H): H 9.026 9.026 8.742 0.284 RESID 133 (T): N 117.915 117.915 117.532 0.383 RESID 133 (T): HA 4.612 4.612 4.759 -0.147 RESID 133 (T): CA 61.679 61.679 61.679 0.000 RESID 133 (T): CB 73.856 73.856 71.002 2.854 RESID 133 (T): H 8.700 8.700 8.506 0.194 RESID 134 (E): N 129.072 129.072 127.412 1.660 RESID 134 (E): HA 3.979 3.979 4.173 -0.194 RESID 134 (E): CA 60.533 60.533 59.220 1.313 RESID 134 (E): CB 27.503 27.503 30.036 -2.533 RESID 134 (E): H 10.805 10.805 8.800 2.005 RESID 135 (A): N 122.099 122.099 121.972 0.127 RESID 135 (A): HA 4.071 4.071 4.058 0.013 RESID 135 (A): CA 54.513 54.513 55.205 -0.692 RESID 135 (A): CB 18.761 18.761 17.748 1.013 RESID 135 (A): H 8.590 8.590 8.643 -0.053 RESID 136 (L): N 116.720 116.720 117.946 -1.226 RESID 136 (L): HA 4.054 4.054 3.986 0.068 RESID 136 (L): CA 56.577 56.577 57.964 -1.387 RESID 136 (L): CB 41.311 41.311 41.528 -0.217 RESID 136 (L): H 7.471 7.471 7.820 -0.349 RESID 137 (T): N 117.177 117.177 112.865 4.312 RESID 137 (T): HA 4.005 4.005 4.016 -0.011 RESID 137 (T): CA 66.610 66.610 65.406 1.204 RESID 137 (T): CB 67.980 67.980 68.871 -0.891 RESID 137 (T): H 8.044 8.044 7.613 0.431 RESID 138 (A): N 124.719 124.719 124.102 0.617 RESID 138 (A): HA 4.001 4.001 4.305 -0.304 RESID 138 (A): CA 54.914 54.914 54.536 0.378 RESID 138 (A): CB 17.497 17.497 18.623 -1.126 RESID 138 (A): H 7.695 7.695 8.101 -0.406 RESID 139 (L): N 120.059 120.059 120.366 -0.307 RESID 139 (L): HA 3.999 3.999 3.973 0.026 RESID 139 (L): CA 57.494 57.494 58.052 -0.558 RESID 139 (L): CB 41.812 41.812 40.834 0.978 RESID 139 (L): H 7.345 7.345 8.346 -1.001 RESID 140 (L): N 117.771 117.771 117.839 -0.068 RESID 140 (L): HA 3.957 3.957 3.935 0.022 RESID 140 (L): CA 56.978 56.978 58.584 -1.606 RESID 140 (L): CB 41.239 41.239 41.419 -0.180 RESID 140 (L): H 7.748 7.748 7.911 -0.163 RESID 141 (S): N 114.778 114.778 112.976 1.802 RESID 141 (S): HA 4.107 4.107 4.211 -0.104 RESID 141 (S): CA 60.647 60.647 60.959 -0.312 RESID 141 (S): CB 62.650 62.650 62.905 -0.255 RESID 141 (S): H 7.807 7.807 7.704 0.103 RESID 142 (D): N 121.827 121.827 121.571 0.256 RESID 142 (D): HA 4.358 4.358 4.536 -0.178 RESID 142 (D): CA 56.061 56.061 56.105 -0.044 RESID 142 (D): CB 40.609 40.609 41.256 -0.647 RESID 142 (D): H 7.878 7.878 8.035 -0.157 RESID 143 (L): N 120.220 120.220 119.699 0.521 RESID 143 (L): HA 3.972 3.972 4.272 -0.300 RESID 143 (L): CA 56.462 56.462 56.377 0.085 RESID 143 (L): CB 42.214 42.214 43.030 -0.816 RESID 143 (L): H 7.846 7.846 8.351 -0.505 N HA C CA CB H RESID 3 (D): -4.320 -0.224 ----- -0.089 -0.234 -0.389 RESID 4 (D): 0.005 -0.620 ----- -0.447 -2.677 -0.159 RESID 5 (P): ----- -0.202 ----- -1.171 -0.218 ----- RESID 6 (S): 0.630 0.015 ----- -1.367 1.074 -0.110 RESID 7 (A): 2.007 -0.147 ----- -0.752 0.438 0.379 RESID 8 (A): 1.064 -0.192 ----- -1.528 0.034 0.057 RESID 9 (D): 1.654 -0.097 ----- -2.523 -0.339 0.065 RESID 10 (R): 1.904 -0.380 ----- -1.450 -0.423 0.138 RESID 11 (N): 1.308 -0.144 ----- -0.806 -0.645 0.327 RESID 12 (V): 0.760 1.041 ----- -0.800 -0.008 0.098 RESID 13 (E): 1.324 -0.628 ----- 5.710 0.878 -0.075 RESID 14 (I): 0.053 0.298 ----- -5.385 -1.329 0.501 RESID 15 (W): 3.237 -0.565 ----- 3.050 -0.279 0.611 RESID 16 (K): -3.223 -0.697 ----- 1.870 0.170 0.197 RESID 17 (I): 1.022 -0.257 ----- -0.924 -1.242 -0.872 RESID 18 (K): 2.481 -0.461 ----- 1.460 0.499 0.582 RESID 19 (K): 0.066 -0.448 ----- 0.402 -0.274 0.115 RESID 20 (L): 0.625 -0.049 ----- -0.259 -0.593 -0.143 RESID 21 (I): 1.121 -0.596 ----- 2.564 1.221 0.697 RESID 22 (K): -1.136 -0.328 ----- 0.273 -0.180 -0.243 RESID 23 (S): -0.245 -0.332 ----- 0.315 -1.047 0.045 RESID 24 (L): -0.222 0.448 ----- -0.912 0.098 -0.369 RESID 25 (E): 1.797 -0.324 ----- 0.069 -0.270 0.570 RESID 26 (A): -0.498 -0.288 ----- 0.360 -0.611 -0.341 RESID 27 (A): -2.434 -0.230 ----- -0.390 -0.145 -0.608 RESID 28 (R): 2.073 -0.017 ----- -1.030 0.148 0.386 RESID 29 (G): 1.691 ----- ----- -0.471 ----- -0.124 RESID 30 (N): 3.344 0.054 ----- -1.454 -1.338 -0.199 RESID 31 (G): 4.517 ----- ----- -0.755 ----- -0.505 RESID 32 (T): -3.587 0.436 ----- -0.611 ----- 0.013 RESID 33 (S): -0.308 -0.381 ----- 0.069 -0.581 -0.717 RESID 34 (M): -1.565 -0.037 ----- 0.291 0.431 0.418 RESID 35 (I): 7.051 1.911 ----- -0.208 -1.796 1.507 RESID 36 (S): 0.982 -0.151 ----- -0.771 0.659 0.308 RESID 37 (L): 3.000 0.106 ----- 0.224 -0.394 1.294 RESID 38 (I): 13.128 0.026 ----- 0.291 -2.068 0.357 RESID 39 (I): 1.935 -0.191 ----- -0.884 2.441 0.712 RESID 40 (P): ----- -0.394 ----- 5.645 0.269 ----- RESID 41 (P): ----- -0.702 ----- 3.433 0.308 ----- RESID 42 (K): -3.991 -0.449 ----- 0.541 -2.158 -0.303 RESID 43 (D): 3.730 -0.375 ----- -0.627 -1.532 -0.174 RESID 44 (Q): -1.184 -0.040 ----- -0.432 -0.310 1.208 RESID 45 (I): 3.792 -0.394 ----- -1.006 -1.787 -0.041 RESID 46 (S): -1.855 -0.310 ----- -0.626 -1.151 0.172 RESID 47 (R): 2.040 -0.238 ----- -0.116 0.859 -0.818 RESID 48 (V): 3.513 -0.762 ----- 0.801 -0.320 -0.216 RESID 49 (A): 0.588 -0.290 ----- 0.062 -0.751 1.191 RESID 50 (K): 1.751 -0.268 ----- -0.058 -0.479 -0.934 RESID 51 (M): 3.351 -0.302 ----- 0.624 -1.601 -0.014 RESID 52 (L): -0.096 -0.601 ----- 0.915 -0.458 0.482 RESID 53 (A): 1.395 0.087 ----- -0.670 -0.521 0.076 RESID 54 (D): 4.962 -0.092 ----- -0.320 -1.796 0.493 RESID 55 (E): 2.653 -0.169 ----- -0.467 -0.414 0.622 RESID 56 (F): 1.999 0.458 ----- 0.152 0.415 0.477 RESID 57 (G): 1.071 ----- ----- 0.086 ----- -0.031 RESID 58 (T): 1.196 -0.196 ----- -0.439 -0.806 0.295 RESID 59 (A): 1.078 -0.142 ----- -0.692 0.461 0.162 RESID 60 (S): 1.001 0.512 ----- 2.190 -0.168 -0.303 RESID 61 (N): -1.673 -0.087 ----- -0.568 0.252 -0.249 RESID 62 (I): 1.866 -0.228 ----- 1.053 -0.601 0.149 RESID 63 (K): 2.814 -0.277 ----- 0.505 0.208 0.081 RESID 64 (S): -3.689 0.071 ----- -1.211 -0.267 -0.450 RESID 65 (R): 3.770 0.390 ----- 0.157 3.132 -0.087 RESID 66 (V): -1.959 0.035 ----- -0.731 0.358 -0.341 RESID 67 (N): 2.669 0.061 ----- -0.799 -0.092 -0.390 RESID 68 (R): 0.244 -0.341 ----- 0.323 0.524 0.874 RESID 69 (L): -1.448 -0.417 ----- 0.666 -0.285 -0.449 RESID 70 (S): 2.768 -0.134 ----- 0.224 -0.479 0.035 RESID 71 (V): 1.509 -0.451 ----- 2.205 -0.422 -0.311 RESID 72 (L): -0.902 -0.312 ----- 0.376 -0.718 -0.349 RESID 73 (G): 0.400 ----- ----- -0.275 ----- 0.160 RESID 74 (A): 3.094 0.136 ----- 0.722 -0.913 0.374 RESID 75 (I): 0.377 -0.245 ----- 0.898 0.452 0.709 RESID 76 (T): 3.638 0.365 ----- -0.053 0.167 0.071 RESID 77 (S): 1.867 -0.122 ----- 1.875 0.520 0.168 RESID 78 (V): 2.091 -0.204 ----- 0.654 -1.177 0.549 RESID 79 (Q): 1.062 0.068 ----- -0.241 0.352 -0.084 RESID 80 (Q): -0.104 -0.284 ----- -0.249 -0.515 0.056 RESID 81 (R): -0.229 -0.225 ----- -1.410 -2.047 -0.216 RESID 82 (L): -3.066 -0.287 ----- -0.954 -0.291 0.010 RESID 83 (K): -4.710 -0.143 ----- -1.522 -0.105 -0.732 RESID 84 (L): -1.023 -0.159 ----- -1.665 -0.932 -0.688 RESID 85 (Y): 2.934 -0.121 ----- -1.158 0.245 0.016 RESID 86 (N): 4.569 0.136 ----- -0.766 0.434 -0.017 RESID 87 (K): -1.848 0.038 ----- -0.593 -0.940 -0.212 RESID 88 (V): 6.142 -0.893 ----- 3.042 1.393 -0.085 RESID 89 (P): ----- -0.432 ----- 1.931 0.704 ----- RESID 90 (P): ----- 0.250 ----- 0.494 0.102 ----- RESID 91 (N): -3.722 0.089 ----- -1.902 -1.369 0.636 RESID 92 (G): 2.304 ----- ----- -1.230 ----- 0.703 RESID 93 (L): -8.292 0.099 ----- -0.531 5.362 0.952 RESID 94 (V): -3.275 -0.490 ----- -0.318 -0.438 0.051 RESID 95 (V): 5.786 -0.746 ----- 0.678 1.399 0.382 RESID 96 (Y): -1.480 -0.319 ----- 0.751 -0.196 -0.513 RESID 97 (C): -2.503 -0.215 ----- -0.549 1.432 0.530 RESID 98 (G): -0.348 ----- ----- 0.546 ----- 0.538 RESID 99 (T): 2.594 -0.519 ----- 0.190 -0.326 -0.254 RESID 100 (I): -1.002 -0.125 ----- 0.147 0.457 0.329 RESID 101 (V): -3.618 -0.095 ----- 1.264 -1.646 -0.105 RESID 102 (T): -2.565 0.038 ----- 0.288 0.947 0.627 RESID 103 (E): 1.159 -0.194 ----- 0.190 -0.268 0.462 RESID 104 (E): -1.698 0.004 ----- 0.018 0.106 -0.008 RESID 105 (G): 1.354 ----- ----- -0.584 ----- 0.070 RESID 106 (K): 0.549 -0.330 ----- -0.055 0.012 -0.625 RESID 107 (E): -3.311 0.612 ----- -0.782 0.817 -0.339 RESID 108 (K): 3.808 0.030 ----- -0.319 1.476 0.856 RESID 109 (K): -3.542 0.156 ----- -0.598 0.117 -0.002 RESID 110 (V): -2.405 0.021 ----- -0.849 1.191 -0.127 RESID 111 (N): -0.209 -0.063 ----- 0.788 0.214 0.187 RESID 112 (I): 1.114 -0.141 ----- -0.740 -0.565 0.305 RESID 113 (D): -0.743 -0.164 ----- -1.296 -0.148 -0.364 RESID 114 (F): -2.955 -0.337 ----- -0.124 -0.589 0.198 RESID 115 (E): 3.208 0.016 ----- -1.220 0.669 -0.062 RESID 116 (P): ----- 0.273 ----- -0.124 -1.305 ----- RESID 117 (F): 3.882 -0.376 ----- 0.443 -1.420 -0.409 RESID 118 (K): -0.513 -0.188 ----- -0.039 2.182 -0.255 RESID 119 (P): ----- -0.022 ----- 0.341 -0.240 ----- RESID 120 (I): -0.702 -0.255 ----- 1.868 0.803 -0.176 RESID 121 (N): -5.235 0.276 ----- -1.209 0.761 -1.012 RESID 122 (Q): 3.348 -0.084 ----- 0.226 0.732 -0.557 RESID 123 (F): 4.014 0.213 ----- -0.910 0.805 -0.392 RESID 124 (M): 0.450 -0.469 ----- 0.307 0.931 -0.523 RESID 125 (Y): -2.721 0.433 ----- -0.445 0.853 -0.578 RESID 126 (F): 5.685 -0.629 ----- 0.662 3.802 1.820 RESID 127 (C): 3.454 0.245 ----- -0.117 -4.422 -0.480 RESID 128 (D): 5.592 0.351 ----- -2.151 2.093 0.457 RESID 129 (N): 1.996 0.291 ----- -1.309 0.667 0.491 RESID 130 (K): 0.477 -0.194 ----- -1.341 0.150 -0.076 RESID 131 (F): 0.207 -0.051 ----- -1.959 -0.971 0.541 RESID 132 (H): -1.474 -0.468 ----- 0.562 -1.764 0.284 RESID 133 (T): 0.383 -0.147 ----- 0.000 2.854 0.194 RESID 134 (E): 1.660 -0.194 ----- 1.313 -2.533 2.005 RESID 135 (A): 0.127 0.013 ----- -0.692 1.013 -0.053 RESID 136 (L): -1.226 0.068 ----- -1.387 -0.217 -0.349 RESID 137 (T): 4.312 -0.011 ----- 1.204 -0.891 0.431 RESID 138 (A): 0.617 -0.304 ----- 0.378 -1.126 -0.406 RESID 139 (L): -0.307 0.026 ----- -0.558 0.978 -1.001 RESID 140 (L): -0.068 0.022 ----- -1.606 -0.180 -0.163 RESID 141 (S): 1.802 -0.104 ----- -0.312 -0.255 0.103 RESID 142 (D): 0.256 -0.178 ----- -0.044 -0.647 -0.157 RESID 143 (L): 0.521 -0.300 ----- 0.085 -0.816 -0.505 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 135 Average Difference: -0.713 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 149 Average Difference: 0.113 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 142 Average Difference: 0.061 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 133 Average Difference: 0.083 +/- 1.221 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 135 Average Difference: -0.068 +/- 0.522 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.956 0.008 RESID 2 (A): HA 4.612 4.612 4.659 -0.047 RESID 2 (A): CA 52.292 52.292 52.060 0.232 RESID 2 (A): H 8.065 8.065 8.323 -0.258 RESID 3 (D): N 119.188 119.188 119.486 -0.298 RESID 3 (D): HA 4.610 4.610 4.753 -0.143 RESID 3 (D): CA 53.882 53.882 54.496 -0.614 RESID 3 (D): CB 40.810 40.810 41.741 -0.931 RESID 3 (D): H 8.203 8.203 8.698 -0.495 RESID 4 (D): N 121.607 121.607 119.764 1.843 RESID 4 (D): HA 4.372 4.372 4.964 -0.592 RESID 4 (D): CA 51.761 51.761 51.956 -0.195 RESID 4 (D): CB 40.910 40.910 43.205 -2.295 RESID 4 (D): H 7.954 7.954 8.217 -0.263 RESID 5 (P): HA 4.252 4.252 4.387 -0.135 RESID 5 (P): CA 63.368 63.368 64.786 -1.418 RESID 5 (P): CB 31.859 31.859 32.206 -0.348 RESID 6 (S): N 115.864 115.864 113.617 2.247 RESID 6 (S): HA 4.252 4.252 4.346 -0.094 RESID 6 (S): CA 58.870 58.870 59.406 -0.536 RESID 6 (S): CB 63.368 63.368 62.561 0.807 RESID 6 (S): H 8.310 8.310 7.973 0.337 RESID 7 (A): N 125.955 125.955 124.013 1.942 RESID 7 (A): HA 3.999 3.999 4.178 -0.179 RESID 7 (A): CA 53.309 53.309 54.240 -0.932 RESID 7 (A): CB 18.551 18.551 18.080 0.471 RESID 7 (A): H 7.854 7.854 8.522 -0.668 RESID 8 (A): N 122.354 122.354 121.137 1.217 RESID 8 (A): HA 3.797 3.797 4.009 -0.212 RESID 8 (A): CA 53.595 53.595 54.905 -1.310 RESID 8 (A): CB 18.452 18.452 18.321 0.131 RESID 8 (A): H 7.910 7.910 7.800 0.110 RESID 9 (D): N 119.431 119.431 118.323 1.108 RESID 9 (D): HA 4.319 4.319 4.387 -0.068 RESID 9 (D): CA 55.143 55.143 57.550 -2.407 RESID 9 (D): CB 40.623 40.623 40.873 -0.250 RESID 9 (D): H 7.970 7.970 7.945 0.025 RESID 10 (R): N 122.263 122.263 120.149 2.114 RESID 10 (R): HA 3.836 3.836 4.270 -0.434 RESID 10 (R): CA 57.781 57.781 58.840 -1.059 RESID 10 (R): CB 29.881 29.881 30.058 -0.177 RESID 10 (R): H 8.036 8.036 7.899 0.137 RESID 11 (N): N 118.325 118.325 117.259 1.066 RESID 11 (N): HA 4.303 4.303 4.468 -0.165 RESID 11 (N): CA 55.143 55.143 55.858 -0.715 RESID 11 (N): CB 37.802 37.802 38.422 -0.620 RESID 11 (N): H 8.077 8.077 7.694 0.383 RESID 12 (V): N 122.103 122.103 121.441 0.662 RESID 12 (V): HA 3.615 3.615 2.688 0.927 RESID 12 (V): CA 65.621 65.621 66.080 -0.459 RESID 12 (V): CB 31.486 31.486 31.099 0.387 RESID 12 (V): H 7.741 7.741 7.795 -0.054 RESID 13 (E): N 120.785 120.785 119.487 1.298 RESID 13 (E): HA 3.234 3.234 3.843 -0.609 RESID 13 (E): CA 65.061 65.061 59.363 5.698 RESID 13 (E): CB 29.768 29.768 28.907 0.861 RESID 13 (E): H 7.751 7.751 8.036 -0.285 RESID 14 (I): N 120.199 120.199 120.239 -0.040 RESID 14 (I): HA 3.788 3.788 3.570 0.218 RESID 14 (I): CA 58.182 58.182 63.571 -5.389 RESID 14 (I): CB 34.994 34.994 36.352 -1.357 RESID 14 (I): H 7.650 7.650 7.156 0.494 RESID 15 (W): N 120.828 120.828 117.610 3.218 RESID 15 (W): HA 4.053 4.053 4.626 -0.573 RESID 15 (W): CA 60.590 60.590 57.562 3.028 RESID 15 (W): CB 28.444 28.444 28.686 -0.242 RESID 15 (W): H 7.759 7.759 7.147 0.612 RESID 16 (K): N 119.063 119.063 122.230 -3.167 RESID 16 (K): HA 3.490 3.490 4.162 -0.672 RESID 16 (K): CA 59.969 59.969 58.130 1.839 RESID 16 (K): CB 32.178 32.178 32.011 0.167 RESID 16 (K): H 7.963 7.963 7.719 0.244 RESID 17 (I): N 120.609 120.609 119.492 1.117 RESID 17 (I): HA 3.611 3.611 3.838 -0.227 RESID 17 (I): CA 63.456 63.456 64.334 -0.878 RESID 17 (I): CB 36.298 36.298 37.476 -1.178 RESID 17 (I): H 7.630 7.630 8.476 -0.846 RESID 18 (K): N 121.687 121.687 119.014 2.673 RESID 18 (K): HA 3.583 3.583 4.015 -0.432 RESID 18 (K): CA 60.930 60.930 59.503 1.427 RESID 18 (K): CB 32.082 32.082 31.532 0.550 RESID 18 (K): H 8.297 8.297 7.810 0.487 RESID 19 (K): N 119.253 119.253 118.352 0.901 RESID 19 (K): HA 3.617 3.617 4.145 -0.528 RESID 19 (K): CA 58.985 58.985 58.538 0.446 RESID 19 (K): CB 31.859 31.859 32.313 -0.454 RESID 19 (K): H 7.685 7.685 7.672 0.013 RESID 20 (L): N 123.001 123.001 121.787 1.214 RESID 20 (L): HA 3.825 3.825 4.048 -0.223 RESID 20 (L): CA 57.781 57.781 57.729 0.052 RESID 20 (L): CB 41.411 41.411 41.784 -0.373 RESID 20 (L): H 7.509 7.509 7.304 0.205 RESID 21 (I): N 119.392 119.392 119.171 0.221 RESID 21 (I): HA 3.070 3.070 3.769 -0.699 RESID 21 (I): CA 66.495 66.495 62.874 3.621 RESID 21 (I): CB 38.203 38.203 37.090 1.113 RESID 21 (I): H 8.474 8.474 8.198 0.276 RESID 22 (K): N 117.524 117.524 119.277 -1.753 RESID 22 (K): HA 3.806 3.806 4.075 -0.269 RESID 22 (K): CA 58.813 58.813 59.162 -0.349 RESID 22 (K): CB 31.887 31.887 32.311 -0.424 RESID 22 (K): H 7.300 7.300 7.615 -0.315 RESID 23 (S): N 114.880 114.880 115.611 -0.731 RESID 23 (S): HA 4.008 4.008 4.294 -0.286 RESID 23 (S): CA 61.106 61.106 61.007 0.099 RESID 23 (S): CB 62.587 62.587 63.864 -1.277 RESID 23 (S): H 7.653 7.653 7.551 0.102 RESID 24 (L): N 121.607 121.607 122.647 -1.040 RESID 24 (L): HA 3.872 3.872 3.432 0.440 RESID 24 (L): CA 56.863 56.863 57.677 -0.814 RESID 24 (L): CB 41.289 41.289 41.420 -0.131 RESID 24 (L): H 8.158 8.158 7.931 0.227 RESID 25 (E): N 119.392 119.392 117.495 1.897 RESID 25 (E): HA 3.881 3.881 4.147 -0.266 RESID 25 (E): CA 58.583 58.583 58.644 -0.061 RESID 25 (E): CB 29.180 29.180 29.343 -0.163 RESID 25 (E): H 8.344 8.344 7.757 0.587 RESID 26 (A): N 119.228 119.228 120.293 -1.065 RESID 26 (A): HA 4.117 4.117 4.354 -0.237 RESID 26 (A): CA 51.990 51.990 51.989 0.001 RESID 26 (A): CB 18.953 18.953 19.301 -0.348 RESID 26 (A): H 7.154 7.154 7.403 -0.249 RESID 27 (A): N 121.417 121.417 123.020 -1.603 RESID 27 (A): HA 4.070 4.070 4.212 -0.142 RESID 27 (A): CA 52.468 52.468 53.270 -0.802 RESID 27 (A): CB 19.303 19.303 19.225 0.078 RESID 27 (A): H 6.833 6.833 7.644 -0.811 RESID 28 (R): N 123.986 123.986 123.023 0.963 RESID 28 (R): HA 4.496 4.496 4.452 0.044 RESID 28 (R): CA 54.169 54.169 55.206 -1.038 RESID 28 (R): CB 32.961 32.961 32.412 0.549 RESID 28 (R): H 8.679 8.679 8.294 0.385 RESID 29 (G): N 109.466 109.466 107.700 1.766 RESID 29 (G): CA 44.389 44.389 44.896 -0.507 RESID 29 (G): H 8.091 8.091 8.197 -0.106 RESID 30 (N): N 120.048 120.048 117.137 2.911 RESID 30 (N): HA 4.655 4.655 4.591 0.064 RESID 30 (N): CA 51.629 51.629 53.120 -1.491 RESID 30 (N): CB 37.802 37.802 39.115 -1.313 RESID 30 (N): H 8.419 8.419 8.595 -0.175 RESID 31 (G): N 110.450 110.450 106.034 4.416 RESID 31 (G): CA 44.686 44.686 45.601 -0.915 RESID 31 (G): H 8.071 8.071 8.727 -0.656 RESID 32 (T): N 112.929 112.929 118.216 -5.287 RESID 32 (T): HA 4.993 4.993 4.492 0.501 RESID 32 (T): CA 59.598 59.598 60.691 -1.093 RESID 32 (T): H 7.747 7.747 7.833 -0.086 RESID 33 (S): N 115.208 115.208 115.949 -0.741 RESID 33 (S): HA 4.335 4.335 4.751 -0.416 RESID 33 (S): CA 58.067 58.067 57.601 0.466 RESID 33 (S): CB 64.572 64.572 64.241 0.331 RESID 33 (S): H 7.701 7.701 8.393 -0.692 RESID 34 (M): N 120.869 120.869 122.407 -1.538 RESID 34 (M): HA 4.666 4.666 4.834 -0.168 RESID 34 (M): CA 54.799 54.799 53.205 1.594 RESID 34 (M): CB 34.700 34.700 33.744 0.956 RESID 34 (M): H 8.679 8.679 8.317 0.362 RESID 35 (I): N 126.806 126.806 119.561 7.245 RESID 35 (I): HA 5.170 5.170 3.252 1.918 RESID 35 (I): CA 59.902 59.902 60.199 -0.297 RESID 35 (I): CB 39.673 39.673 41.504 -1.831 RESID 35 (I): H 9.562 9.562 7.974 1.588 RESID 36 (S): N 122.217 122.217 121.988 0.229 RESID 36 (S): HA 4.968 4.968 5.082 -0.114 RESID 36 (S): CA 56.602 56.602 57.002 -0.400 RESID 36 (S): CB 64.572 64.572 63.406 1.166 RESID 36 (S): H 8.422 8.422 8.128 0.294 RESID 37 (L): N 128.938 128.938 125.503 3.435 RESID 37 (L): HA 4.981 4.981 4.868 0.113 RESID 37 (L): CA 53.481 53.481 53.420 0.061 RESID 37 (L): CB 45.376 45.376 45.324 0.052 RESID 37 (L): H 8.916 8.916 7.644 1.272 RESID 38 (I): N 128.296 128.296 115.520 12.776 RESID 38 (I): HA 4.972 4.972 4.966 0.006 RESID 38 (I): CA 59.845 59.845 59.679 0.166 RESID 38 (I): CB 39.005 39.005 40.846 -1.841 RESID 38 (I): H 8.740 8.740 8.404 0.336 RESID 39 (I): N 125.429 125.429 124.624 0.805 RESID 39 (I): HA 4.399 4.399 4.790 -0.391 RESID 39 (I): CA 57.723 57.723 58.438 -0.715 RESID 39 (I): CB 40.661 40.661 38.355 2.306 RESID 39 (I): H 8.960 8.960 8.254 0.706 RESID 40 (P): HA 4.407 4.407 4.801 -0.394 RESID 40 (P): CA 67.182 67.182 61.520 5.662 RESID 40 (P): CB 31.372 31.372 31.175 0.196 RESID 41 (P): HA 3.821 3.821 4.396 -0.575 RESID 41 (P): CA 67.815 67.815 64.504 3.311 RESID 41 (P): CB 32.177 32.177 31.800 0.377 RESID 42 (K): N 113.683 113.683 117.004 -3.321 RESID 42 (K): HA 3.956 3.956 4.422 -0.466 RESID 42 (K): CA 56.806 56.806 56.014 0.792 RESID 42 (K): CB 30.182 30.182 32.158 -1.976 RESID 42 (K): H 8.004 8.004 8.219 -0.215 RESID 43 (D): N 121.628 121.628 117.660 3.968 RESID 43 (D): HA 4.435 4.435 4.660 -0.225 RESID 43 (D): CA 52.506 52.506 52.774 -0.268 RESID 43 (D): CB 42.215 42.215 42.841 -0.626 RESID 43 (D): H 7.290 7.290 7.532 -0.242 RESID 44 (Q): N 117.587 117.587 117.265 0.322 RESID 44 (Q): HA 4.537 4.537 4.629 -0.092 RESID 44 (Q): CA 53.939 53.939 54.593 -0.654 RESID 44 (Q): CB 31.544 31.544 31.070 0.474 RESID 44 (Q): H 9.610 9.610 8.376 1.234 RESID 45 (I): N 126.939 126.939 123.541 3.398 RESID 45 (I): HA 3.301 3.301 3.689 -0.388 RESID 45 (I): CA 63.284 63.284 64.424 -1.140 RESID 45 (I): CB 35.633 35.633 37.435 -1.802 RESID 45 (I): H 8.806 8.806 9.078 -0.272 RESID 46 (S): N 113.239 113.239 114.097 -0.858 RESID 46 (S): HA 3.931 3.931 4.146 -0.215 RESID 46 (S): CA 60.762 60.762 60.982 -0.220 RESID 46 (S): CB 61.464 61.464 62.929 -1.465 RESID 46 (S): H 8.476 8.476 8.460 0.016 RESID 47 (R): N 124.530 124.530 122.675 1.855 RESID 47 (R): HA 3.791 3.791 4.040 -0.249 RESID 47 (R): CA 58.927 58.927 58.914 0.013 RESID 47 (R): CB 30.583 30.583 29.648 0.934 RESID 47 (R): H 6.731 6.731 7.639 -0.908 RESID 48 (V): N 121.935 121.935 118.746 3.189 RESID 48 (V): HA 3.147 3.147 3.694 -0.547 RESID 48 (V): CA 66.208 66.208 66.558 -0.350 RESID 48 (V): CB 31.468 31.468 31.299 0.169 RESID 48 (V): H 7.257 7.257 7.594 -0.337 RESID 49 (A): N 122.345 122.345 120.024 2.321 RESID 49 (A): HA 3.882 3.882 4.001 -0.119 RESID 49 (A): CA 55.143 55.143 54.929 0.214 RESID 49 (A): CB 17.650 17.650 18.198 -0.548 RESID 49 (A): H 8.864 8.864 7.791 1.073 RESID 50 (K): N 120.376 120.376 119.802 0.574 RESID 50 (K): HA 3.903 3.903 4.167 -0.264 RESID 50 (K): CA 58.927 58.927 58.655 0.272 RESID 50 (K): CB 31.586 31.586 32.405 -0.819 RESID 50 (K): H 7.380 7.380 7.720 -0.340 RESID 51 (M): N 121.641 121.641 118.100 3.541 RESID 51 (M): HA 3.935 3.935 4.156 -0.221 RESID 51 (M): CA 58.927 58.927 58.592 0.335 RESID 51 (M): CB 30.734 30.734 32.045 -1.312 RESID 51 (M): H 7.508 7.508 7.909 -0.401 RESID 52 (L): N 120.125 120.125 120.199 -0.074 RESID 52 (L): HA 3.657 3.657 4.209 -0.552 RESID 52 (L): CA 57.437 57.437 56.998 0.439 RESID 52 (L): CB 41.554 41.554 41.844 -0.290 RESID 52 (L): H 8.203 8.203 7.817 0.386 RESID 53 (A): N 123.639 123.639 122.111 1.528 RESID 53 (A): HA 3.945 3.945 3.853 0.092 RESID 53 (A): CA 54.799 54.799 55.444 -0.645 RESID 53 (A): CB 17.249 17.249 17.776 -0.527 RESID 53 (A): H 7.775 7.775 7.643 0.132 RESID 54 (D): N 123.165 123.165 118.305 4.860 RESID 54 (D): HA 4.329 4.329 4.440 -0.111 RESID 54 (D): CA 57.207 57.207 57.112 0.095 RESID 54 (D): CB 39.105 39.105 40.798 -1.694 RESID 54 (D): H 8.156 8.156 7.683 0.473 RESID 55 (E): N 122.017 122.017 119.409 2.608 RESID 55 (E): HA 3.876 3.876 4.039 -0.163 RESID 55 (E): CA 58.583 58.583 59.024 -0.441 RESID 55 (E): CB 29.019 29.019 29.385 -0.366 RESID 55 (E): H 8.221 8.221 7.602 0.619 RESID 56 (F): N 123.334 123.334 121.531 1.803 RESID 56 (F): HA 4.681 4.681 4.245 0.436 RESID 56 (F): CA 61.515 61.515 61.373 0.142 RESID 56 (F): CB 39.212 39.212 38.822 0.390 RESID 56 (F): H 8.711 8.711 8.206 0.505 RESID 57 (G): N 107.156 107.156 105.725 1.431 RESID 57 (G): CA 47.483 47.483 47.583 -0.100 RESID 57 (G): H 7.985 7.985 8.061 -0.076 RESID 58 (T): N 118.940 118.940 116.344 2.596 RESID 58 (T): HA 4.062 4.062 4.284 -0.222 RESID 58 (T): CA 65.406 65.406 64.806 0.600 RESID 58 (T): CB 68.408 68.408 68.624 -0.216 RESID 58 (T): H 7.992 7.992 7.569 0.423 RESID 59 (A): N 126.365 126.365 125.503 0.862 RESID 59 (A): HA 3.928 3.928 3.974 -0.046 RESID 59 (A): CA 53.939 53.939 55.158 -1.219 RESID 59 (A): CB 18.151 18.151 17.548 0.603 RESID 59 (A): H 8.351 8.351 8.180 0.171 RESID 60 (S): N 112.435 112.435 112.075 0.360 RESID 60 (S): HA 4.632 4.632 4.102 0.530 RESID 60 (S): CA 61.220 61.220 60.202 1.018 RESID 60 (S): CB 62.686 62.686 62.869 -0.183 RESID 60 (S): H 7.459 7.459 7.737 -0.278 RESID 61 (N): N 116.971 116.971 118.440 -1.469 RESID 61 (N): HA 4.513 4.513 4.600 -0.087 RESID 61 (N): CA 53.022 53.022 53.777 -0.755 RESID 61 (N): CB 39.005 39.005 38.698 0.307 RESID 61 (N): H 7.372 7.372 7.901 -0.529 RESID 62 (I): N 123.980 123.980 122.229 1.751 RESID 62 (I): HA 3.636 3.636 3.820 -0.184 RESID 62 (I): CA 63.428 63.428 62.909 0.519 RESID 62 (I): CB 38.430 38.430 38.846 -0.416 RESID 62 (I): H 7.461 7.461 7.539 -0.078 RESID 63 (K): N 128.982 128.982 126.237 2.745 RESID 63 (K): HA 3.797 3.797 4.118 -0.321 RESID 63 (K): CA 58.698 58.698 57.776 0.923 RESID 63 (K): CB 32.706 32.706 32.339 0.367 RESID 63 (K): H 8.417 8.417 8.419 -0.002 RESID 64 (S): N 114.306 114.306 117.934 -3.628 RESID 64 (S): HA 4.616 4.616 4.453 0.163 RESID 64 (S): CA 56.749 56.749 57.872 -1.123 RESID 64 (S): CB 62.962 62.962 63.334 -0.372 RESID 64 (S): H 7.599 7.599 8.159 -0.560 RESID 65 (R): N 132.125 132.125 128.280 3.845 RESID 65 (R): HA 4.306 4.306 3.906 0.400 RESID 65 (R): CA 59.902 59.902 59.704 0.198 RESID 65 (R): CB 33.098 33.098 29.955 3.143 RESID 65 (R): H 8.689 8.689 8.862 -0.173 RESID 66 (V): N 116.947 116.947 118.980 -2.033 RESID 66 (V): HA 3.551 3.551 3.524 0.027 RESID 66 (V): CA 65.463 65.463 66.165 -0.702 RESID 66 (V): CB 31.586 31.586 31.221 0.365 RESID 66 (V): H 7.946 7.946 8.300 -0.354 RESID 67 (N): N 119.499 119.499 117.209 2.290 RESID 67 (N): HA 4.412 4.412 4.395 0.017 RESID 67 (N): CA 55.373 55.373 56.081 -0.708 RESID 67 (N): CB 38.036 38.036 38.033 0.003 RESID 67 (N): H 7.386 7.386 7.747 -0.361 RESID 68 (R): N 122.132 122.132 121.826 0.306 RESID 68 (R): HA 3.594 3.594 3.933 -0.339 RESID 68 (R): CA 59.798 59.798 59.496 0.302 RESID 68 (R): CB 30.559 30.559 30.042 0.517 RESID 68 (R): H 8.566 8.566 7.661 0.905 RESID 69 (L): N 116.564 116.564 118.288 -1.724 RESID 69 (L): HA 3.783 3.783 4.231 -0.448 RESID 69 (L): CA 57.895 57.895 57.242 0.653 RESID 69 (L): CB 40.609 40.609 40.818 -0.209 RESID 69 (L): H 8.167 8.167 8.637 -0.470 RESID 70 (S): N 116.805 116.805 113.967 2.838 RESID 70 (S): HA 4.132 4.132 4.275 -0.143 RESID 70 (S): CA 61.450 61.450 61.073 0.377 RESID 70 (S): CB 62.635 62.635 63.024 -0.389 RESID 70 (S): H 7.589 7.589 7.592 -0.003 RESID 71 (V): N 124.991 124.991 122.619 2.372 RESID 71 (V): HA 3.483 3.483 3.783 -0.300 RESID 71 (V): CA 66.839 66.839 65.466 1.373 RESID 71 (V): CB 31.649 31.649 31.850 -0.201 RESID 71 (V): H 7.934 7.934 8.327 -0.393 RESID 72 (L): N 118.680 118.680 119.850 -1.170 RESID 72 (L): HA 3.721 3.721 4.089 -0.368 RESID 72 (L): CA 58.239 58.239 57.687 0.552 RESID 72 (L): CB 40.298 40.298 41.164 -0.866 RESID 72 (L): H 8.354 8.354 8.687 -0.333 RESID 73 (G): N 106.674 106.674 106.041 0.633 RESID 73 (G): CA 46.945 46.945 47.353 -0.408 RESID 73 (G): H 8.052 8.052 7.937 0.115 RESID 74 (A): N 127.313 127.313 124.662 2.651 RESID 74 (A): HA 4.153 4.153 4.227 -0.074 RESID 74 (A): CA 55.373 55.373 54.043 1.330 RESID 74 (A): CB 17.806 17.806 18.629 -0.823 RESID 74 (A): H 7.784 7.784 7.439 0.345 RESID 75 (I): N 119.310 119.310 119.135 0.175 RESID 75 (I): HA 3.362 3.362 3.684 -0.322 RESID 75 (I): CA 66.610 66.610 65.499 1.111 RESID 75 (I): CB 38.424 38.424 38.177 0.247 RESID 75 (I): H 8.638 8.638 7.911 0.727 RESID 76 (T): N 116.205 116.205 113.340 2.865 RESID 76 (T): HA 4.227 4.227 3.968 0.259 RESID 76 (T): CA 66.782 66.782 67.026 -0.244 RESID 76 (T): CB 68.478 68.478 68.522 -0.044 RESID 76 (T): H 8.317 8.317 8.544 -0.227 RESID 77 (S): N 118.405 118.405 117.380 1.025 RESID 77 (S): HA 4.173 4.173 4.281 -0.108 RESID 77 (S): CA 62.482 62.482 61.144 1.338 RESID 77 (S): CB 63.484 63.484 63.151 0.333 RESID 77 (S): H 7.843 7.843 7.753 0.090 RESID 78 (V): N 124.171 124.171 121.300 2.871 RESID 78 (V): HA 3.573 3.573 3.924 -0.351 RESID 78 (V): CA 66.724 66.724 65.924 0.800 RESID 78 (V): CB 30.984 30.984 31.655 -0.671 RESID 78 (V): H 8.153 8.153 7.684 0.469 RESID 79 (Q): N 120.008 120.008 119.188 0.820 RESID 79 (Q): HA 3.929 3.929 3.917 0.012 RESID 79 (Q): CA 59.386 59.386 59.908 -0.522 RESID 79 (Q): CB 28.779 28.779 28.326 0.453 RESID 79 (Q): H 8.688 8.688 8.683 0.005 RESID 80 (Q): N 116.870 116.870 116.919 -0.049 RESID 80 (Q): HA 3.775 3.775 4.110 -0.335 RESID 80 (Q): CA 58.526 58.526 58.508 0.018 RESID 80 (Q): CB 27.977 27.977 28.584 -0.607 RESID 80 (Q): H 7.850 7.850 7.783 0.067 RESID 81 (R): N 119.074 119.074 119.399 -0.325 RESID 81 (R): HA 3.992 3.992 4.150 -0.158 RESID 81 (R): CA 56.634 56.634 58.748 -2.114 RESID 81 (R): CB 28.322 28.322 30.712 -2.390 RESID 81 (R): H 7.520 7.520 7.765 -0.245 RESID 82 (L): N 117.238 117.238 119.608 -2.370 RESID 82 (L): HA 3.891 3.891 4.261 -0.370 RESID 82 (L): CA 57.437 57.437 58.075 -0.638 RESID 82 (L): CB 40.810 40.810 41.306 -0.496 RESID 82 (L): H 8.189 8.189 8.396 -0.207 RESID 83 (K): N 114.899 114.899 118.759 -3.860 RESID 83 (K): HA 3.945 3.945 4.035 -0.090 RESID 83 (K): CA 57.666 57.666 58.901 -1.236 RESID 83 (K): CB 31.987 31.987 32.086 -0.099 RESID 83 (K): H 7.064 7.064 7.663 -0.599 RESID 84 (L): N 117.840 117.840 118.268 -0.428 RESID 84 (L): HA 3.873 3.873 3.973 -0.100 RESID 84 (L): CA 55.315 55.315 56.544 -1.229 RESID 84 (L): CB 40.929 40.929 42.024 -1.095 RESID 84 (L): H 7.271 7.271 7.660 -0.389 RESID 85 (Y): N 119.720 119.720 115.977 3.743 RESID 85 (Y): HA 4.255 4.255 4.548 -0.293 RESID 85 (Y): CA 58.067 58.067 56.025 2.042 RESID 85 (Y): CB 39.068 39.068 35.751 3.317 RESID 85 (Y): H 7.633 7.633 7.229 0.404 RESID 86 (N): N 119.638 119.638 119.754 -0.116 RESID 86 (N): HA 4.474 4.474 4.345 0.129 RESID 86 (N): CA 53.882 53.882 55.658 -1.776 RESID 86 (N): CB 38.742 38.742 39.065 -0.323 RESID 86 (N): H 8.622 8.622 7.799 0.823 RESID 87 (K): N 116.321 116.321 118.821 -2.500 RESID 87 (K): HA 4.498 4.498 4.316 0.182 RESID 87 (K): CA 54.169 54.169 56.035 -1.866 RESID 87 (K): CB 34.673 34.673 33.493 1.180 RESID 87 (K): H 7.631 7.631 7.852 -0.221 RESID 88 (V): N 125.141 125.141 118.112 7.029 RESID 88 (V): HA 3.622 3.622 4.473 -0.851 RESID 88 (V): CA 61.966 61.966 56.868 5.098 RESID 88 (V): CB 32.288 32.288 30.900 1.388 RESID 88 (V): H 8.357 8.357 8.145 0.212 RESID 89 (P): HA 4.253 4.253 4.746 -0.493 RESID 89 (P): CA 63.340 63.340 61.403 1.937 RESID 89 (P): CB 31.554 31.554 31.068 0.486 RESID 90 (P): HA 4.500 4.500 4.270 0.230 RESID 90 (P): CA 65.979 65.979 65.260 0.719 RESID 90 (P): CB 32.188 32.188 32.065 0.123 RESID 91 (N): N 112.735 112.735 116.121 -3.386 RESID 91 (N): HA 4.655 4.655 4.515 0.140 RESID 91 (N): CA 51.875 51.875 53.447 -1.571 RESID 91 (N): CB 37.443 37.443 38.624 -1.181 RESID 91 (N): H 9.163 9.163 8.557 0.606 RESID 92 (G): N 108.893 108.893 106.952 1.941 RESID 92 (G): CA 43.441 43.441 44.742 -1.301 RESID 92 (G): H 7.898 7.898 7.343 0.555 RESID 93 (L): N 117.751 117.751 126.356 -8.605 RESID 93 (L): HA 4.324 4.324 4.264 0.060 RESID 93 (L): CA 53.767 53.767 54.324 -0.557 RESID 93 (L): CB 47.527 47.527 42.296 5.231 RESID 93 (L): H 8.508 8.508 7.628 0.880 RESID 94 (V): N 126.296 126.296 128.188 -1.892 RESID 94 (V): HA 4.350 4.350 4.771 -0.421 RESID 94 (V): CA 60.475 60.475 61.002 -0.527 RESID 94 (V): CB 32.168 32.168 32.496 -0.328 RESID 94 (V): H 8.168 8.168 7.987 0.181 RESID 95 (V): N 125.531 125.531 118.496 7.035 RESID 95 (V): HA 4.140 4.140 4.932 -0.792 RESID 95 (V): CA 60.303 60.303 59.902 0.401 RESID 95 (V): CB 35.195 35.195 34.123 1.072 RESID 95 (V): H 8.744 8.744 8.303 0.441 RESID 96 (Y): N 123.577 123.577 124.216 -0.639 RESID 96 (Y): HA 5.332 5.332 5.585 -0.253 RESID 96 (Y): CA 56.577 56.577 55.964 0.613 RESID 96 (Y): CB 40.620 40.620 40.574 0.046 RESID 96 (Y): H 8.698 8.698 9.232 -0.534 RESID 97 (C): N 120.144 120.144 123.541 -3.397 RESID 97 (C): HA 5.548 5.548 5.814 -0.266 RESID 97 (C): CA 56.577 56.577 56.641 -0.064 RESID 97 (C): CB 31.786 31.786 29.991 1.795 RESID 97 (C): H 8.796 8.796 8.189 0.607 RESID 98 (G): N 112.534 112.534 115.072 -2.538 RESID 98 (G): CA 45.798 45.798 45.344 0.454 RESID 98 (G): H 8.776 8.776 8.288 0.488 RESID 99 (T): N 119.083 119.083 116.494 2.589 RESID 99 (T): HA 4.821 4.821 5.518 -0.697 RESID 99 (T): CA 62.294 62.294 61.392 0.902 RESID 99 (T): CB 69.781 69.781 71.829 -2.049 RESID 99 (T): H 8.168 8.168 8.355 -0.187 RESID 100 (I): N 122.250 122.250 122.230 0.020 RESID 100 (I): HA 4.577 4.577 4.660 -0.083 RESID 100 (I): CA 58.583 58.583 59.186 -0.603 RESID 100 (I): CB 40.509 40.509 41.039 -0.530 RESID 100 (I): H 8.838 8.838 8.687 0.151 RESID 101 (V): N 120.622 120.622 123.999 -3.377 RESID 101 (V): HA 4.650 4.650 4.817 -0.167 RESID 101 (V): CA 60.590 60.590 59.262 1.328 RESID 101 (V): CB 32.889 32.889 34.465 -1.576 RESID 101 (V): H 8.310 8.310 8.304 0.006 RESID 102 (T): N 118.661 118.661 120.437 -1.776 RESID 102 (T): HA 4.658 4.658 4.640 0.018 RESID 102 (T): CA 60.590 60.590 60.401 0.188 RESID 102 (T): CB 71.189 71.189 70.213 0.976 RESID 102 (T): H 8.867 8.867 8.147 0.720 RESID 103 (E): N 121.906 121.906 120.714 1.192 RESID 103 (E): HA 3.918 3.918 4.062 -0.144 RESID 103 (E): CA 58.927 58.927 58.716 0.211 RESID 103 (E): CB 28.930 28.930 29.212 -0.282 RESID 103 (E): H 9.243 9.243 8.804 0.439 RESID 104 (E): N 116.013 116.013 119.090 -3.077 RESID 104 (E): HA 4.174 4.174 4.145 0.029 RESID 104 (E): CA 56.233 56.233 56.124 0.109 RESID 104 (E): CB 29.467 29.467 29.192 0.275 RESID 104 (E): H 7.716 7.716 7.779 -0.063 RESID 105 (G): N 109.001 109.001 107.605 1.396 RESID 105 (G): CA 44.705 44.705 45.279 -0.573 RESID 105 (G): H 8.045 8.045 7.910 0.135 RESID 106 (K): N 119.559 119.559 119.011 0.548 RESID 106 (K): HA 4.331 4.331 4.658 -0.327 RESID 106 (K): CA 54.455 54.455 54.443 0.012 RESID 106 (K): CB 33.422 33.422 33.805 -0.383 RESID 106 (K): H 6.924 6.924 7.549 -0.625 RESID 107 (E): N 121.771 121.771 124.028 -2.257 RESID 107 (E): HA 4.954 4.954 4.340 0.614 RESID 107 (E): CA 55.602 55.602 56.393 -0.791 RESID 107 (E): CB 31.285 31.285 30.732 0.553 RESID 107 (E): H 8.371 8.371 8.729 -0.358 RESID 108 (K): N 125.216 125.216 122.030 3.186 RESID 108 (K): HA 4.440 4.440 4.446 -0.006 RESID 108 (K): CA 55.086 55.086 55.436 -0.350 RESID 108 (K): CB 35.915 35.915 34.572 1.343 RESID 108 (K): H 8.946 8.946 8.093 0.853 RESID 109 (K): N 125.136 125.136 128.057 -2.921 RESID 109 (K): HA 4.636 4.636 4.530 0.106 RESID 109 (K): CA 55.774 55.774 55.998 -0.224 RESID 109 (K): CB 32.800 32.800 32.165 0.635 RESID 109 (K): H 8.548 8.548 8.603 -0.055 RESID 110 (V): N 125.626 125.626 128.291 -2.665 RESID 110 (V): HA 4.076 4.076 4.110 -0.034 RESID 110 (V): CA 61.564 61.564 62.402 -0.838 RESID 110 (V): CB 33.892 33.892 32.678 1.214 RESID 110 (V): H 8.850 8.850 9.015 -0.165 RESID 111 (N): N 126.837 126.837 126.293 0.544 RESID 111 (N): HA 5.288 5.288 5.425 -0.137 RESID 111 (N): CA 53.309 53.309 52.222 1.087 RESID 111 (N): CB 40.469 40.469 40.071 0.398 RESID 111 (N): H 8.711 8.711 8.382 0.329 RESID 112 (I): N 125.729 125.729 123.989 1.740 RESID 112 (I): HA 4.384 4.384 4.466 -0.082 RESID 112 (I): CA 60.189 60.189 61.098 -0.909 RESID 112 (I): CB 41.852 41.852 42.022 -0.170 RESID 112 (I): H 8.931 8.931 8.561 0.370 RESID 113 (D): N 122.734 122.734 123.575 -0.841 RESID 113 (D): HA 5.790 5.790 5.866 -0.076 RESID 113 (D): CA 52.205 52.205 53.371 -1.166 RESID 113 (D): CB 43.521 43.521 43.729 -0.208 RESID 113 (D): H 8.116 8.116 8.421 -0.305 RESID 114 (F): N 116.385 116.385 117.721 -1.336 RESID 114 (F): HA 4.703 4.703 4.807 -0.104 RESID 114 (F): CA 56.462 56.462 56.637 -0.175 RESID 114 (F): CB 39.707 39.707 40.173 -0.466 RESID 114 (F): H 8.613 8.613 8.228 0.385 RESID 115 (E): N 124.642 124.642 120.661 3.981 RESID 115 (E): HA 4.793 4.793 4.562 0.231 RESID 115 (E): CA 51.703 51.703 52.620 -0.917 RESID 115 (E): CB 31.125 31.125 30.042 1.083 RESID 115 (E): H 8.591 8.591 8.529 0.062 RESID 116 (P): HA 4.583 4.583 4.276 0.307 RESID 116 (P): CA 62.351 62.351 62.421 -0.070 RESID 116 (P): CB 30.962 30.962 32.238 -1.276 RESID 117 (F): N 116.676 116.676 114.185 2.491 RESID 117 (F): HA 4.194 4.194 4.487 -0.293 RESID 117 (F): CA 58.639 58.639 58.137 0.502 RESID 117 (F): CB 38.752 38.752 40.480 -1.728 RESID 117 (F): H 7.842 7.842 8.196 -0.354 RESID 118 (K): N 118.589 118.589 119.073 -0.484 RESID 118 (K): HA 4.183 4.183 4.290 -0.107 RESID 118 (K): CA 52.334 52.334 52.339 -0.005 RESID 118 (K): CB 34.193 34.193 32.008 2.185 RESID 118 (K): H 6.889 6.889 7.016 -0.127 RESID 119 (P): HA 4.523 4.523 4.507 0.016 RESID 119 (P): CA 62.616 62.616 62.210 0.406 RESID 119 (P): CB 32.172 32.172 32.474 -0.302 RESID 120 (I): N 121.968 121.968 122.600 -0.632 RESID 120 (I): HA 3.906 3.906 4.138 -0.232 RESID 120 (I): CA 60.418 60.418 58.806 1.612 RESID 120 (I): CB 38.805 38.805 37.687 1.118 RESID 120 (I): H 7.440 7.440 7.759 -0.319 RESID 121 (N): N 120.951 120.951 127.278 -6.327 RESID 121 (N): HA 4.632 4.632 4.375 0.257 RESID 121 (N): CA 53.882 53.882 55.175 -1.293 RESID 121 (N): CB 39.298 39.298 38.615 0.683 RESID 121 (N): H 8.112 8.112 8.735 -0.623 RESID 122 (Q): N 118.826 118.826 116.527 2.299 RESID 122 (Q): HA 4.412 4.412 4.556 -0.144 RESID 122 (Q): CA 54.398 54.398 55.118 -0.720 RESID 122 (Q): CB 31.486 31.486 31.923 -0.437 RESID 122 (Q): H 7.009 7.009 7.631 -0.622 RESID 123 (F): N 122.795 122.795 118.753 4.042 RESID 123 (F): HA 4.714 4.714 4.468 0.246 RESID 123 (F): CA 57.207 57.207 57.680 -0.473 RESID 123 (F): CB 39.718 39.718 38.558 1.160 RESID 123 (F): H 8.335 8.335 8.639 -0.304 RESID 124 (M): N 126.990 126.990 126.777 0.213 RESID 124 (M): HA 3.984 3.984 4.464 -0.480 RESID 124 (M): CA 54.799 54.799 54.460 0.339 RESID 124 (M): CB 37.330 37.330 36.194 1.136 RESID 124 (M): H 7.992 7.992 8.541 -0.549 RESID 125 (Y): N 122.216 122.216 125.187 -2.971 RESID 125 (Y): HA 4.904 4.904 4.478 0.426 RESID 125 (Y): CA 56.749 56.749 57.212 -0.463 RESID 125 (Y): CB 41.153 41.153 40.410 0.743 RESID 125 (Y): H 7.552 7.552 8.134 -0.582 RESID 126 (F): N 124.584 124.584 118.686 5.898 RESID 126 (F): HA 4.075 4.075 4.665 -0.590 RESID 126 (F): CA 56.405 56.405 56.003 0.402 RESID 126 (F): CB 44.419 44.419 40.388 4.031 RESID 126 (F): H 8.271 8.271 6.483 1.788 RESID 127 (C): N 124.011 124.011 120.167 3.844 RESID 127 (C): HA 4.796 4.796 4.556 0.240 RESID 127 (C): CA 57.840 57.840 57.888 -0.048 RESID 127 (C): CB 25.931 25.931 30.507 -4.576 RESID 127 (C): H 8.442 8.442 8.952 -0.510 RESID 128 (D): N 127.486 127.486 122.101 5.385 RESID 128 (D): HA 5.006 5.006 4.582 0.424 RESID 128 (D): CA 52.506 52.506 55.029 -2.523 RESID 128 (D): CB 44.396 44.396 41.240 3.156 RESID 128 (D): H 8.907 8.907 8.411 0.496 RESID 129 (N): N 119.092 119.092 118.746 0.346 RESID 129 (N): HA 4.664 4.664 4.309 0.355 RESID 129 (N): CA 52.735 52.735 54.232 -1.497 RESID 129 (N): CB 37.902 37.902 38.014 -0.112 RESID 129 (N): H 9.136 9.136 8.729 0.407 RESID 130 (K): N 114.367 114.367 113.660 0.707 RESID 130 (K): HA 4.163 4.163 4.402 -0.239 RESID 130 (K): CA 54.226 54.226 55.278 -1.052 RESID 130 (K): CB 34.092 34.092 34.344 -0.253 RESID 130 (K): H 7.115 7.115 7.207 -0.092 RESID 131 (F): N 121.117 121.117 120.127 0.990 RESID 131 (F): HA 4.515 4.515 4.612 -0.097 RESID 131 (F): CA 57.150 57.150 58.676 -1.526 RESID 131 (F): CB 39.089 39.089 40.308 -1.219 RESID 131 (F): H 9.291 9.291 8.740 0.551 RESID 132 (H): N 121.897 121.897 123.098 -1.201 RESID 132 (H): HA 4.383 4.383 4.831 -0.448 RESID 132 (H): CA 56.003 56.003 55.570 0.433 RESID 132 (H): CB 28.343 28.343 30.774 -2.431 RESID 132 (H): H 9.026 9.026 8.682 0.344 RESID 133 (T): N 117.915 117.915 117.656 0.259 RESID 133 (T): HA 4.612 4.612 4.761 -0.149 RESID 133 (T): CA 61.679 61.679 61.556 0.123 RESID 133 (T): CB 73.856 73.856 70.866 2.990 RESID 133 (T): H 8.700 8.700 8.506 0.194 RESID 134 (E): N 129.072 129.072 127.372 1.700 RESID 134 (E): HA 3.979 3.979 4.198 -0.219 RESID 134 (E): CA 60.533 60.533 58.995 1.538 RESID 134 (E): CB 27.503 27.503 29.992 -2.489 RESID 134 (E): H 10.805 10.805 8.527 2.278 RESID 135 (A): N 122.099 122.099 121.699 0.400 RESID 135 (A): HA 4.071 4.071 4.082 -0.011 RESID 135 (A): CA 54.513 54.513 54.907 -0.394 RESID 135 (A): CB 18.761 18.761 17.779 0.982 RESID 135 (A): H 8.590 8.590 8.667 -0.077 RESID 136 (L): N 116.720 116.720 117.421 -0.701 RESID 136 (L): HA 4.054 4.054 4.169 -0.115 RESID 136 (L): CA 56.577 56.577 57.634 -1.057 RESID 136 (L): CB 41.311 41.311 41.695 -0.384 RESID 136 (L): H 7.471 7.471 7.642 -0.171 RESID 137 (T): N 117.177 117.177 113.856 3.321 RESID 137 (T): HA 4.005 4.005 4.073 -0.068 RESID 137 (T): CA 66.610 66.610 65.217 1.393 RESID 137 (T): CB 67.980 67.980 68.811 -0.831 RESID 137 (T): H 8.044 8.044 7.620 0.424 RESID 138 (A): N 124.719 124.719 123.481 1.238 RESID 138 (A): HA 4.001 4.001 4.338 -0.337 RESID 138 (A): CA 54.914 54.914 54.281 0.634 RESID 138 (A): CB 17.497 17.497 18.664 -1.167 RESID 138 (A): H 7.695 7.695 8.357 -0.662 RESID 139 (L): N 120.059 120.059 120.522 -0.463 RESID 139 (L): HA 3.999 3.999 3.980 0.019 RESID 139 (L): CA 57.494 57.494 57.974 -0.480 RESID 139 (L): CB 41.812 41.812 40.910 0.902 RESID 139 (L): H 7.345 7.345 7.612 -0.267 RESID 140 (L): N 117.771 117.771 118.699 -0.928 RESID 140 (L): HA 3.957 3.957 4.009 -0.052 RESID 140 (L): CA 56.978 56.978 58.564 -1.586 RESID 140 (L): CB 41.239 41.239 41.785 -0.546 RESID 140 (L): H 7.748 7.748 7.858 -0.110 RESID 141 (S): N 114.778 114.778 112.447 2.331 RESID 141 (S): HA 4.107 4.107 4.225 -0.118 RESID 141 (S): CA 60.647 60.647 60.532 0.114 RESID 141 (S): CB 62.650 62.650 62.963 -0.313 RESID 141 (S): H 7.807 7.807 7.397 0.410 RESID 142 (D): N 121.827 121.827 121.649 0.178 RESID 142 (D): HA 4.358 4.358 4.547 -0.189 RESID 142 (D): CA 56.061 56.061 56.161 -0.100 RESID 142 (D): CB 40.609 40.609 41.307 -0.698 RESID 142 (D): H 7.878 7.878 8.139 -0.261 RESID 143 (L): N 120.220 120.220 119.424 0.796 RESID 143 (L): HA 3.972 3.972 4.131 -0.159 RESID 143 (L): CA 56.462 56.462 56.756 -0.294 RESID 143 (L): CB 42.214 42.214 42.578 -0.364 RESID 143 (L): H 7.846 7.846 8.181 -0.335 N HA C CA CB H RESID 3 (D): -0.298 -0.143 ----- -0.614 -0.931 -0.495 RESID 4 (D): 1.843 -0.592 ----- -0.195 -2.295 -0.263 RESID 5 (P): ----- -0.135 ----- -1.418 -0.348 ----- RESID 6 (S): 2.247 -0.094 ----- -0.536 0.807 0.337 RESID 7 (A): 1.942 -0.179 ----- -0.932 0.471 -0.668 RESID 8 (A): 1.217 -0.212 ----- -1.310 0.131 0.110 RESID 9 (D): 1.108 -0.068 ----- -2.407 -0.250 0.025 RESID 10 (R): 2.114 -0.434 ----- -1.059 -0.177 0.137 RESID 11 (N): 1.066 -0.165 ----- -0.715 -0.620 0.383 RESID 12 (V): 0.662 0.927 ----- -0.459 0.387 -0.054 RESID 13 (E): 1.298 -0.609 ----- 5.698 0.861 -0.285 RESID 14 (I): -0.040 0.218 ----- -5.389 -1.357 0.494 RESID 15 (W): 3.218 -0.573 ----- 3.028 -0.242 0.612 RESID 16 (K): -3.167 -0.672 ----- 1.839 0.167 0.244 RESID 17 (I): 1.117 -0.227 ----- -0.878 -1.178 -0.846 RESID 18 (K): 2.673 -0.432 ----- 1.427 0.550 0.487 RESID 19 (K): 0.901 -0.528 ----- 0.446 -0.454 0.013 RESID 20 (L): 1.214 -0.223 ----- 0.052 -0.373 0.205 RESID 21 (I): 0.221 -0.699 ----- 3.621 1.113 0.276 RESID 22 (K): -1.753 -0.269 ----- -0.349 -0.424 -0.315 RESID 23 (S): -0.731 -0.286 ----- 0.099 -1.277 0.102 RESID 24 (L): -1.040 0.440 ----- -0.814 -0.131 0.227 RESID 25 (E): 1.897 -0.266 ----- -0.061 -0.163 0.587 RESID 26 (A): -1.065 -0.237 ----- 0.001 -0.348 -0.249 RESID 27 (A): -1.603 -0.142 ----- -0.802 0.078 -0.811 RESID 28 (R): 0.963 0.044 ----- -1.038 0.549 0.385 RESID 29 (G): 1.766 ----- ----- -0.507 ----- -0.106 RESID 30 (N): 2.911 0.064 ----- -1.491 -1.313 -0.175 RESID 31 (G): 4.416 ----- ----- -0.915 ----- -0.656 RESID 32 (T): -5.287 0.501 ----- -1.093 ----- -0.086 RESID 33 (S): -0.741 -0.416 ----- 0.466 0.331 -0.692 RESID 34 (M): -1.538 -0.168 ----- 1.594 0.956 0.362 RESID 35 (I): 7.245 1.918 ----- -0.297 -1.831 1.588 RESID 36 (S): 0.229 -0.114 ----- -0.400 1.166 0.294 RESID 37 (L): 3.435 0.113 ----- 0.061 0.052 1.272 RESID 38 (I): 12.776 0.006 ----- 0.166 -1.841 0.336 RESID 39 (I): 0.805 -0.391 ----- -0.715 2.306 0.706 RESID 40 (P): ----- -0.394 ----- 5.662 0.196 ----- RESID 41 (P): ----- -0.575 ----- 3.311 0.377 ----- RESID 42 (K): -3.321 -0.466 ----- 0.792 -1.976 -0.215 RESID 43 (D): 3.968 -0.225 ----- -0.268 -0.626 -0.242 RESID 44 (Q): 0.322 -0.092 ----- -0.654 0.474 1.234 RESID 45 (I): 3.398 -0.388 ----- -1.140 -1.802 -0.272 RESID 46 (S): -0.858 -0.215 ----- -0.220 -1.465 0.016 RESID 47 (R): 1.855 -0.249 ----- 0.013 0.934 -0.908 RESID 48 (V): 3.189 -0.547 ----- -0.350 0.169 -0.337 RESID 49 (A): 2.321 -0.119 ----- 0.214 -0.548 1.073 RESID 50 (K): 0.574 -0.264 ----- 0.272 -0.819 -0.340 RESID 51 (M): 3.541 -0.221 ----- 0.335 -1.312 -0.401 RESID 52 (L): -0.074 -0.552 ----- 0.439 -0.290 0.386 RESID 53 (A): 1.528 0.092 ----- -0.645 -0.527 0.132 RESID 54 (D): 4.860 -0.111 ----- 0.095 -1.694 0.473 RESID 55 (E): 2.608 -0.163 ----- -0.441 -0.366 0.619 RESID 56 (F): 1.803 0.436 ----- 0.142 0.390 0.505 RESID 57 (G): 1.431 ----- ----- -0.100 ----- -0.076 RESID 58 (T): 2.596 -0.222 ----- 0.600 -0.216 0.423 RESID 59 (A): 0.862 -0.046 ----- -1.219 0.603 0.171 RESID 60 (S): 0.360 0.530 ----- 1.018 -0.183 -0.278 RESID 61 (N): -1.469 -0.087 ----- -0.755 0.307 -0.529 RESID 62 (I): 1.751 -0.184 ----- 0.519 -0.416 -0.078 RESID 63 (K): 2.745 -0.321 ----- 0.923 0.367 -0.002 RESID 64 (S): -3.628 0.163 ----- -1.123 -0.372 -0.560 RESID 65 (R): 3.845 0.400 ----- 0.198 3.143 -0.173 RESID 66 (V): -2.033 0.027 ----- -0.702 0.365 -0.354 RESID 67 (N): 2.290 0.017 ----- -0.708 0.003 -0.361 RESID 68 (R): 0.306 -0.339 ----- 0.302 0.517 0.905 RESID 69 (L): -1.724 -0.448 ----- 0.653 -0.209 -0.470 RESID 70 (S): 2.838 -0.143 ----- 0.377 -0.389 -0.003 RESID 71 (V): 2.372 -0.300 ----- 1.373 -0.201 -0.393 RESID 72 (L): -1.170 -0.368 ----- 0.552 -0.866 -0.333 RESID 73 (G): 0.633 ----- ----- -0.408 ----- 0.115 RESID 74 (A): 2.651 -0.074 ----- 1.330 -0.823 0.345 RESID 75 (I): 0.175 -0.322 ----- 1.111 0.247 0.727 RESID 76 (T): 2.865 0.259 ----- -0.244 -0.044 -0.227 RESID 77 (S): 1.025 -0.108 ----- 1.338 0.333 0.090 RESID 78 (V): 2.871 -0.351 ----- 0.800 -0.671 0.469 RESID 79 (Q): 0.820 0.012 ----- -0.522 0.453 0.005 RESID 80 (Q): -0.049 -0.335 ----- 0.018 -0.607 0.067 RESID 81 (R): -0.325 -0.158 ----- -2.114 -2.390 -0.245 RESID 82 (L): -2.370 -0.370 ----- -0.638 -0.496 -0.207 RESID 83 (K): -3.860 -0.090 ----- -1.236 -0.099 -0.599 RESID 84 (L): -0.428 -0.100 ----- -1.229 -1.095 -0.389 RESID 85 (Y): 3.743 -0.293 ----- 2.042 3.317 0.404 RESID 86 (N): -0.116 0.129 ----- -1.776 -0.323 0.823 RESID 87 (K): -2.500 0.182 ----- -1.866 1.180 -0.221 RESID 88 (V): 7.029 -0.851 ----- 5.098 1.388 0.212 RESID 89 (P): ----- -0.493 ----- 1.937 0.486 ----- RESID 90 (P): ----- 0.230 ----- 0.719 0.123 ----- RESID 91 (N): -3.386 0.140 ----- -1.571 -1.181 0.606 RESID 92 (G): 1.941 ----- ----- -1.301 ----- 0.555 RESID 93 (L): -8.605 0.060 ----- -0.557 5.231 0.880 RESID 94 (V): -1.892 -0.421 ----- -0.527 -0.328 0.181 RESID 95 (V): 7.035 -0.792 ----- 0.401 1.072 0.441 RESID 96 (Y): -0.639 -0.253 ----- 0.613 0.046 -0.534 RESID 97 (C): -3.397 -0.266 ----- -0.064 1.795 0.607 RESID 98 (G): -2.538 ----- ----- 0.454 ----- 0.488 RESID 99 (T): 2.589 -0.697 ----- 0.902 -2.049 -0.187 RESID 100 (I): 0.020 -0.083 ----- -0.603 -0.530 0.151 RESID 101 (V): -3.377 -0.167 ----- 1.328 -1.576 0.006 RESID 102 (T): -1.776 0.018 ----- 0.188 0.976 0.720 RESID 103 (E): 1.192 -0.144 ----- 0.211 -0.282 0.439 RESID 104 (E): -3.077 0.029 ----- 0.109 0.275 -0.063 RESID 105 (G): 1.396 ----- ----- -0.573 ----- 0.135 RESID 106 (K): 0.548 -0.327 ----- 0.012 -0.383 -0.625 RESID 107 (E): -2.257 0.614 ----- -0.791 0.553 -0.358 RESID 108 (K): 3.186 -0.006 ----- -0.350 1.343 0.853 RESID 109 (K): -2.921 0.106 ----- -0.224 0.635 -0.055 RESID 110 (V): -2.665 -0.034 ----- -0.838 1.214 -0.165 RESID 111 (N): 0.544 -0.137 ----- 1.087 0.398 0.329 RESID 112 (I): 1.740 -0.082 ----- -0.909 -0.170 0.370 RESID 113 (D): -0.841 -0.076 ----- -1.166 -0.208 -0.305 RESID 114 (F): -1.336 -0.104 ----- -0.175 -0.466 0.385 RESID 115 (E): 3.981 0.231 ----- -0.917 1.083 0.062 RESID 116 (P): ----- 0.307 ----- -0.070 -1.276 ----- RESID 117 (F): 2.491 -0.293 ----- 0.502 -1.728 -0.354 RESID 118 (K): -0.484 -0.107 ----- -0.005 2.185 -0.127 RESID 119 (P): ----- 0.016 ----- 0.406 -0.302 ----- RESID 120 (I): -0.632 -0.232 ----- 1.612 1.118 -0.319 RESID 121 (N): -6.327 0.257 ----- -1.293 0.683 -0.623 RESID 122 (Q): 2.299 -0.144 ----- -0.720 -0.437 -0.622 RESID 123 (F): 4.042 0.246 ----- -0.473 1.160 -0.304 RESID 124 (M): 0.213 -0.480 ----- 0.339 1.136 -0.549 RESID 125 (Y): -2.971 0.426 ----- -0.463 0.743 -0.582 RESID 126 (F): 5.898 -0.590 ----- 0.402 4.031 1.788 RESID 127 (C): 3.844 0.240 ----- -0.048 -4.576 -0.510 RESID 128 (D): 5.385 0.424 ----- -2.523 3.156 0.496 RESID 129 (N): 0.346 0.355 ----- -1.497 -0.112 0.407 RESID 130 (K): 0.707 -0.239 ----- -1.052 -0.253 -0.092 RESID 131 (F): 0.990 -0.097 ----- -1.526 -1.219 0.551 RESID 132 (H): -1.201 -0.448 ----- 0.433 -2.431 0.344 RESID 133 (T): 0.259 -0.149 ----- 0.123 2.990 0.194 RESID 134 (E): 1.700 -0.219 ----- 1.538 -2.489 2.278 RESID 135 (A): 0.400 -0.011 ----- -0.394 0.982 -0.077 RESID 136 (L): -0.701 -0.115 ----- -1.057 -0.384 -0.171 RESID 137 (T): 3.321 -0.068 ----- 1.393 -0.831 0.424 RESID 138 (A): 1.238 -0.337 ----- 0.634 -1.167 -0.662 RESID 139 (L): -0.463 0.019 ----- -0.480 0.902 -0.267 RESID 140 (L): -0.928 -0.052 ----- -1.586 -0.546 -0.110 RESID 141 (S): 2.331 -0.118 ----- 0.114 -0.313 0.410 RESID 142 (D): 0.178 -0.189 ----- -0.100 -0.698 -0.261 RESID 143 (L): 0.796 -0.159 ----- -0.294 -0.364 -0.335 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 135 Average Difference: -0.737 +/- 2.752 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 149 Average Difference: 0.110 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 142 Average Difference: 0.022 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 1.291 ppm Count: 133 Average Difference: 0.028 +/- 1.296 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 135 Average Difference: -0.074 +/- 0.526 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 123.111 2.853 RESID 2 (A): HA 4.612 4.612 4.537 0.075 RESID 2 (A): CA 52.292 52.292 52.191 0.101 RESID 2 (A): H 8.065 8.065 7.789 0.276 RESID 3 (D): N 119.188 119.188 119.457 -0.269 RESID 3 (D): HA 4.610 4.610 4.424 0.186 RESID 3 (D): CA 53.882 53.882 54.670 -0.788 RESID 3 (D): CB 40.810 40.810 40.307 0.503 RESID 3 (D): H 8.203 8.203 8.446 -0.243 RESID 4 (D): N 121.607 121.607 118.702 2.905 RESID 4 (D): HA 4.372 4.372 4.754 -0.382 RESID 4 (D): CA 51.761 51.761 53.135 -1.374 RESID 4 (D): CB 40.910 40.910 41.934 -1.024 RESID 4 (D): H 7.954 7.954 8.116 -0.162 RESID 5 (P): HA 4.252 4.252 4.379 -0.127 RESID 5 (P): CA 63.368 63.368 64.599 -1.231 RESID 5 (P): CB 31.859 31.859 32.126 -0.267 RESID 6 (S): N 115.864 115.864 115.093 0.771 RESID 6 (S): HA 4.252 4.252 4.425 -0.173 RESID 6 (S): CA 58.870 58.870 59.798 -0.928 RESID 6 (S): CB 63.368 63.368 62.925 0.443 RESID 6 (S): H 8.310 8.310 8.222 0.088 RESID 7 (A): N 125.955 125.955 124.333 1.622 RESID 7 (A): HA 3.999 3.999 4.235 -0.236 RESID 7 (A): CA 53.309 53.309 53.992 -0.683 RESID 7 (A): CB 18.551 18.551 18.282 0.269 RESID 7 (A): H 7.854 7.854 8.294 -0.440 RESID 8 (A): N 122.354 122.354 121.100 1.254 RESID 8 (A): HA 3.797 3.797 3.952 -0.155 RESID 8 (A): CA 53.595 53.595 55.243 -1.648 RESID 8 (A): CB 18.452 18.452 18.385 0.067 RESID 8 (A): H 7.910 7.910 7.684 0.226 RESID 9 (D): N 119.431 119.431 117.351 2.080 RESID 9 (D): HA 4.319 4.319 4.339 -0.020 RESID 9 (D): CA 55.143 55.143 57.064 -1.921 RESID 9 (D): CB 40.623 40.623 40.377 0.246 RESID 9 (D): H 7.970 7.970 7.966 0.004 RESID 10 (R): N 122.263 122.263 121.043 1.220 RESID 10 (R): HA 3.836 3.836 4.225 -0.389 RESID 10 (R): CA 57.781 57.781 59.214 -1.433 RESID 10 (R): CB 29.881 29.881 30.307 -0.426 RESID 10 (R): H 8.036 8.036 7.910 0.126 RESID 11 (N): N 118.325 118.325 117.042 1.283 RESID 11 (N): HA 4.303 4.303 4.451 -0.148 RESID 11 (N): CA 55.143 55.143 55.928 -0.784 RESID 11 (N): CB 37.802 37.802 38.395 -0.593 RESID 11 (N): H 8.077 8.077 7.721 0.356 RESID 12 (V): N 122.103 122.103 121.244 0.859 RESID 12 (V): HA 3.615 3.615 2.678 0.937 RESID 12 (V): CA 65.621 65.621 65.696 -0.075 RESID 12 (V): CB 31.486 31.486 31.182 0.304 RESID 12 (V): H 7.741 7.741 7.693 0.048 RESID 13 (E): N 120.785 120.785 119.979 0.806 RESID 13 (E): HA 3.234 3.234 3.857 -0.623 RESID 13 (E): CA 65.061 65.061 59.360 5.701 RESID 13 (E): CB 29.768 29.768 28.870 0.898 RESID 13 (E): H 7.751 7.751 7.935 -0.184 RESID 14 (I): N 120.199 120.199 120.250 -0.051 RESID 14 (I): HA 3.788 3.788 3.511 0.277 RESID 14 (I): CA 58.182 58.182 63.559 -5.378 RESID 14 (I): CB 34.994 34.994 36.327 -1.333 RESID 14 (I): H 7.650 7.650 7.158 0.492 RESID 15 (W): N 120.828 120.828 117.630 3.198 RESID 15 (W): HA 4.053 4.053 4.614 -0.561 RESID 15 (W): CA 60.590 60.590 57.576 3.014 RESID 15 (W): CB 28.444 28.444 28.680 -0.235 RESID 15 (W): H 7.759 7.759 7.137 0.622 RESID 16 (K): N 119.063 119.063 122.309 -3.246 RESID 16 (K): HA 3.490 3.490 4.160 -0.670 RESID 16 (K): CA 59.969 59.969 58.129 1.840 RESID 16 (K): CB 32.178 32.178 31.983 0.195 RESID 16 (K): H 7.963 7.963 7.731 0.232 RESID 17 (I): N 120.609 120.609 119.429 1.180 RESID 17 (I): HA 3.611 3.611 3.820 -0.209 RESID 17 (I): CA 63.456 63.456 64.536 -1.080 RESID 17 (I): CB 36.298 36.298 37.513 -1.215 RESID 17 (I): H 7.630 7.630 8.472 -0.842 RESID 18 (K): N 121.687 121.687 118.779 2.908 RESID 18 (K): HA 3.583 3.583 4.048 -0.465 RESID 18 (K): CA 60.930 60.930 59.382 1.548 RESID 18 (K): CB 32.082 32.082 31.587 0.495 RESID 18 (K): H 8.297 8.297 7.779 0.518 RESID 19 (K): N 119.253 119.253 119.080 0.173 RESID 19 (K): HA 3.617 3.617 4.127 -0.510 RESID 19 (K): CA 58.985 58.985 58.665 0.320 RESID 19 (K): CB 31.859 31.859 32.292 -0.433 RESID 19 (K): H 7.685 7.685 7.734 -0.049 RESID 20 (L): N 123.001 123.001 121.152 1.849 RESID 20 (L): HA 3.825 3.825 4.063 -0.238 RESID 20 (L): CA 57.781 57.781 57.636 0.145 RESID 20 (L): CB 41.411 41.411 41.699 -0.288 RESID 20 (L): H 7.509 7.509 7.167 0.342 RESID 21 (I): N 119.392 119.392 119.375 0.017 RESID 21 (I): HA 3.070 3.070 3.755 -0.685 RESID 21 (I): CA 66.495 66.495 63.015 3.480 RESID 21 (I): CB 38.203 38.203 37.078 1.125 RESID 21 (I): H 8.474 8.474 8.064 0.410 RESID 22 (K): N 117.524 117.524 118.856 -1.332 RESID 22 (K): HA 3.806 3.806 4.045 -0.239 RESID 22 (K): CA 58.813 58.813 59.223 -0.410 RESID 22 (K): CB 31.887 31.887 32.190 -0.303 RESID 22 (K): H 7.300 7.300 7.520 -0.220 RESID 23 (S): N 114.880 114.880 114.263 0.617 RESID 23 (S): HA 4.008 4.008 4.292 -0.284 RESID 23 (S): CA 61.106 61.106 60.711 0.395 RESID 23 (S): CB 62.587 62.587 63.556 -0.968 RESID 23 (S): H 7.653 7.653 7.553 0.100 RESID 24 (L): N 121.607 121.607 123.436 -1.829 RESID 24 (L): HA 3.872 3.872 3.409 0.463 RESID 24 (L): CA 56.863 56.863 57.666 -0.804 RESID 24 (L): CB 41.289 41.289 41.372 -0.083 RESID 24 (L): H 8.158 8.158 7.681 0.477 RESID 25 (E): N 119.392 119.392 117.585 1.807 RESID 25 (E): HA 3.881 3.881 4.193 -0.312 RESID 25 (E): CA 58.583 58.583 58.650 -0.067 RESID 25 (E): CB 29.180 29.180 29.375 -0.195 RESID 25 (E): H 8.344 8.344 7.828 0.516 RESID 26 (A): N 119.228 119.228 120.058 -0.830 RESID 26 (A): HA 4.117 4.117 4.371 -0.254 RESID 26 (A): CA 51.990 51.990 51.557 0.433 RESID 26 (A): CB 18.953 18.953 19.410 -0.457 RESID 26 (A): H 7.154 7.154 7.486 -0.332 RESID 27 (A): N 121.417 121.417 123.491 -2.074 RESID 27 (A): HA 4.070 4.070 4.421 -0.351 RESID 27 (A): CA 52.468 52.468 52.362 0.106 RESID 27 (A): CB 19.303 19.303 19.896 -0.594 RESID 27 (A): H 6.833 6.833 7.601 -0.768 RESID 28 (R): N 123.986 123.986 124.971 -0.985 RESID 28 (R): HA 4.496 4.496 4.616 -0.120 RESID 28 (R): CA 54.169 54.169 55.063 -0.894 RESID 28 (R): CB 32.961 32.961 32.701 0.260 RESID 28 (R): H 8.679 8.679 8.228 0.451 RESID 29 (G): N 109.466 109.466 108.333 1.133 RESID 29 (G): CA 44.389 44.389 44.556 -0.167 RESID 29 (G): H 8.091 8.091 8.334 -0.243 RESID 30 (N): N 120.048 120.048 116.900 3.148 RESID 30 (N): HA 4.655 4.655 4.601 0.054 RESID 30 (N): CA 51.629 51.629 53.053 -1.424 RESID 30 (N): CB 37.802 37.802 39.087 -1.285 RESID 30 (N): H 8.419 8.419 8.607 -0.188 RESID 31 (G): N 110.450 110.450 105.664 4.786 RESID 31 (G): CA 44.686 44.686 45.585 -0.899 RESID 31 (G): H 8.071 8.071 8.584 -0.513 RESID 32 (T): N 112.929 112.929 115.703 -2.774 RESID 32 (T): HA 4.993 4.993 4.724 0.269 RESID 32 (T): CA 59.598 59.598 59.342 0.256 RESID 32 (T): H 7.747 7.747 7.646 0.101 RESID 33 (S): N 115.208 115.208 115.920 -0.712 RESID 33 (S): HA 4.335 4.335 4.744 -0.409 RESID 33 (S): CA 58.067 58.067 57.118 0.949 RESID 33 (S): CB 64.572 64.572 65.217 -0.645 RESID 33 (S): H 7.701 7.701 8.187 -0.485 RESID 34 (M): N 120.869 120.869 121.013 -0.144 RESID 34 (M): HA 4.666 4.666 4.902 -0.236 RESID 34 (M): CA 54.799 54.799 53.175 1.624 RESID 34 (M): CB 34.700 34.700 33.512 1.188 RESID 34 (M): H 8.679 8.679 8.225 0.454 RESID 35 (I): N 126.806 126.806 120.080 6.726 RESID 35 (I): HA 5.170 5.170 3.064 2.106 RESID 35 (I): CA 59.902 59.902 59.980 -0.078 RESID 35 (I): CB 39.673 39.673 41.219 -1.546 RESID 35 (I): H 9.562 9.562 8.124 1.438 RESID 36 (S): N 122.217 122.217 122.827 -0.610 RESID 36 (S): HA 4.968 4.968 4.951 0.017 RESID 36 (S): CA 56.602 56.602 56.984 -0.382 RESID 36 (S): CB 64.572 64.572 64.099 0.473 RESID 36 (S): H 8.422 8.422 8.128 0.294 RESID 37 (L): N 128.938 128.938 125.810 3.128 RESID 37 (L): HA 4.981 4.981 4.863 0.118 RESID 37 (L): CA 53.481 53.481 52.537 0.944 RESID 37 (L): CB 45.376 45.376 45.527 -0.151 RESID 37 (L): H 8.916 8.916 7.534 1.382 RESID 38 (I): N 128.296 128.296 115.672 12.624 RESID 38 (I): HA 4.972 4.972 4.923 0.049 RESID 38 (I): CA 59.845 59.845 59.677 0.168 RESID 38 (I): CB 39.005 39.005 41.039 -2.034 RESID 38 (I): H 8.740 8.740 8.472 0.268 RESID 39 (I): N 125.429 125.429 124.028 1.401 RESID 39 (I): HA 4.399 4.399 4.582 -0.183 RESID 39 (I): CA 57.723 57.723 58.620 -0.897 RESID 39 (I): CB 40.661 40.661 38.313 2.348 RESID 39 (I): H 8.960 8.960 7.991 0.969 RESID 40 (P): HA 4.407 4.407 4.797 -0.390 RESID 40 (P): CA 67.182 67.182 61.492 5.690 RESID 40 (P): CB 31.372 31.372 31.157 0.215 RESID 41 (P): HA 3.821 3.821 4.380 -0.559 RESID 41 (P): CA 67.815 67.815 64.381 3.434 RESID 41 (P): CB 32.177 32.177 31.833 0.344 RESID 42 (K): N 113.683 113.683 117.331 -3.648 RESID 42 (K): HA 3.956 3.956 4.431 -0.475 RESID 42 (K): CA 56.806 56.806 56.351 0.455 RESID 42 (K): CB 30.182 30.182 32.407 -2.225 RESID 42 (K): H 8.004 8.004 8.352 -0.348 RESID 43 (D): N 121.628 121.628 117.962 3.666 RESID 43 (D): HA 4.435 4.435 4.781 -0.346 RESID 43 (D): CA 52.506 52.506 53.342 -0.836 RESID 43 (D): CB 42.215 42.215 43.661 -1.446 RESID 43 (D): H 7.290 7.290 7.500 -0.210 RESID 44 (Q): N 117.587 117.587 117.930 -0.343 RESID 44 (Q): HA 4.537 4.537 4.620 -0.083 RESID 44 (Q): CA 53.939 53.939 54.430 -0.491 RESID 44 (Q): CB 31.544 31.544 31.423 0.121 RESID 44 (Q): H 9.610 9.610 8.458 1.152 RESID 45 (I): N 126.939 126.939 121.694 5.245 RESID 45 (I): HA 3.301 3.301 3.714 -0.413 RESID 45 (I): CA 63.284 63.284 63.509 -0.225 RESID 45 (I): CB 35.633 35.633 37.234 -1.601 RESID 45 (I): H 8.806 8.806 8.821 -0.015 RESID 46 (S): N 113.239 113.239 114.660 -1.421 RESID 46 (S): HA 3.931 3.931 4.285 -0.354 RESID 46 (S): CA 60.762 60.762 61.720 -0.958 RESID 46 (S): CB 61.464 61.464 62.879 -1.415 RESID 46 (S): H 8.476 8.476 8.296 0.180 RESID 47 (R): N 124.530 124.530 122.329 2.201 RESID 47 (R): HA 3.791 3.791 4.021 -0.230 RESID 47 (R): CA 58.927 58.927 58.855 0.072 RESID 47 (R): CB 30.583 30.583 29.408 1.175 RESID 47 (R): H 6.731 6.731 7.601 -0.870 RESID 48 (V): N 121.935 121.935 118.970 2.965 RESID 48 (V): HA 3.147 3.147 3.678 -0.531 RESID 48 (V): CA 66.208 66.208 66.871 -0.663 RESID 48 (V): CB 31.468 31.468 31.602 -0.134 RESID 48 (V): H 7.257 7.257 7.505 -0.248 RESID 49 (A): N 122.345 122.345 119.845 2.500 RESID 49 (A): HA 3.882 3.882 4.099 -0.217 RESID 49 (A): CA 55.143 55.143 54.945 0.198 RESID 49 (A): CB 17.650 17.650 18.186 -0.536 RESID 49 (A): H 8.864 8.864 7.669 1.195 RESID 50 (K): N 120.376 120.376 119.737 0.639 RESID 50 (K): HA 3.903 3.903 4.141 -0.238 RESID 50 (K): CA 58.927 58.927 58.598 0.329 RESID 50 (K): CB 31.586 31.586 32.392 -0.806 RESID 50 (K): H 7.380 7.380 7.847 -0.467 RESID 51 (M): N 121.641 121.641 118.146 3.495 RESID 51 (M): HA 3.935 3.935 4.158 -0.223 RESID 51 (M): CA 58.927 58.927 58.740 0.187 RESID 51 (M): CB 30.734 30.734 32.086 -1.352 RESID 51 (M): H 7.508 7.508 8.144 -0.636 RESID 52 (L): N 120.125 120.125 119.998 0.127 RESID 52 (L): HA 3.657 3.657 4.264 -0.607 RESID 52 (L): CA 57.437 57.437 56.930 0.507 RESID 52 (L): CB 41.554 41.554 41.818 -0.264 RESID 52 (L): H 8.203 8.203 7.783 0.420 RESID 53 (A): N 123.639 123.639 122.260 1.379 RESID 53 (A): HA 3.945 3.945 3.851 0.094 RESID 53 (A): CA 54.799 54.799 55.439 -0.640 RESID 53 (A): CB 17.249 17.249 17.839 -0.590 RESID 53 (A): H 7.775 7.775 7.638 0.137 RESID 54 (D): N 123.165 123.165 118.110 5.055 RESID 54 (D): HA 4.329 4.329 4.412 -0.083 RESID 54 (D): CA 57.207 57.207 57.015 0.192 RESID 54 (D): CB 39.105 39.105 40.899 -1.794 RESID 54 (D): H 8.156 8.156 7.748 0.408 RESID 55 (E): N 122.017 122.017 119.539 2.478 RESID 55 (E): HA 3.876 3.876 4.025 -0.149 RESID 55 (E): CA 58.583 58.583 59.064 -0.481 RESID 55 (E): CB 29.019 29.019 29.393 -0.374 RESID 55 (E): H 8.221 8.221 7.627 0.594 RESID 56 (F): N 123.334 123.334 121.528 1.806 RESID 56 (F): HA 4.681 4.681 4.239 0.442 RESID 56 (F): CA 61.515 61.515 61.349 0.166 RESID 56 (F): CB 39.212 39.212 38.812 0.401 RESID 56 (F): H 8.711 8.711 8.225 0.486 RESID 57 (G): N 107.156 107.156 106.165 0.991 RESID 57 (G): CA 47.483 47.483 47.561 -0.078 RESID 57 (G): H 7.985 7.985 8.101 -0.116 RESID 58 (T): N 118.940 118.940 117.383 1.557 RESID 58 (T): HA 4.062 4.062 4.200 -0.138 RESID 58 (T): CA 65.406 65.406 64.777 0.629 RESID 58 (T): CB 68.408 68.408 68.658 -0.250 RESID 58 (T): H 7.992 7.992 7.696 0.296 RESID 59 (A): N 126.365 126.365 125.058 1.307 RESID 59 (A): HA 3.928 3.928 4.003 -0.075 RESID 59 (A): CA 53.939 53.939 54.744 -0.805 RESID 59 (A): CB 18.151 18.151 17.643 0.508 RESID 59 (A): H 8.351 8.351 8.157 0.194 RESID 60 (S): N 112.435 112.435 112.594 -0.159 RESID 60 (S): HA 4.632 4.632 4.144 0.488 RESID 60 (S): CA 61.220 61.220 59.683 1.537 RESID 60 (S): CB 62.686 62.686 62.998 -0.312 RESID 60 (S): H 7.459 7.459 7.774 -0.315 RESID 61 (N): N 116.971 116.971 118.404 -1.433 RESID 61 (N): HA 4.513 4.513 4.635 -0.122 RESID 61 (N): CA 53.022 53.022 53.729 -0.707 RESID 61 (N): CB 39.005 39.005 38.888 0.117 RESID 61 (N): H 7.372 7.372 7.855 -0.483 RESID 62 (I): N 123.980 123.980 122.443 1.537 RESID 62 (I): HA 3.636 3.636 3.826 -0.190 RESID 62 (I): CA 63.428 63.428 62.142 1.286 RESID 62 (I): CB 38.430 38.430 38.983 -0.554 RESID 62 (I): H 7.461 7.461 7.372 0.089 RESID 63 (K): N 128.982 128.982 126.200 2.782 RESID 63 (K): HA 3.797 3.797 4.070 -0.273 RESID 63 (K): CA 58.698 58.698 58.270 0.428 RESID 63 (K): CB 32.706 32.706 32.528 0.178 RESID 63 (K): H 8.417 8.417 8.348 0.069 RESID 64 (S): N 114.306 114.306 118.094 -3.788 RESID 64 (S): HA 4.616 4.616 4.543 0.073 RESID 64 (S): CA 56.749 56.749 57.125 -0.376 RESID 64 (S): CB 62.962 62.962 63.230 -0.267 RESID 64 (S): H 7.599 7.599 8.067 -0.468 RESID 65 (R): N 132.125 132.125 128.206 3.919 RESID 65 (R): HA 4.306 4.306 3.909 0.397 RESID 65 (R): CA 59.902 59.902 59.713 0.189 RESID 65 (R): CB 33.098 33.098 29.900 3.198 RESID 65 (R): H 8.689 8.689 8.783 -0.094 RESID 66 (V): N 116.947 116.947 118.461 -1.514 RESID 66 (V): HA 3.551 3.551 3.503 0.048 RESID 66 (V): CA 65.463 65.463 66.554 -1.091 RESID 66 (V): CB 31.586 31.586 31.384 0.202 RESID 66 (V): H 7.946 7.946 8.195 -0.249 RESID 67 (N): N 119.499 119.499 116.990 2.509 RESID 67 (N): HA 4.412 4.412 4.373 0.039 RESID 67 (N): CA 55.373 55.373 56.203 -0.830 RESID 67 (N): CB 38.036 38.036 38.153 -0.117 RESID 67 (N): H 7.386 7.386 7.755 -0.369 RESID 68 (R): N 122.132 122.132 121.876 0.256 RESID 68 (R): HA 3.594 3.594 3.937 -0.343 RESID 68 (R): CA 59.798 59.798 59.483 0.316 RESID 68 (R): CB 30.559 30.559 30.030 0.529 RESID 68 (R): H 8.566 8.566 7.687 0.879 RESID 69 (L): N 116.564 116.564 118.122 -1.558 RESID 69 (L): HA 3.783 3.783 4.207 -0.424 RESID 69 (L): CA 57.895 57.895 57.352 0.543 RESID 69 (L): CB 40.609 40.609 40.955 -0.346 RESID 69 (L): H 8.167 8.167 8.679 -0.512 RESID 70 (S): N 116.805 116.805 113.965 2.840 RESID 70 (S): HA 4.132 4.132 4.311 -0.179 RESID 70 (S): CA 61.450 61.450 61.266 0.184 RESID 70 (S): CB 62.635 62.635 63.183 -0.548 RESID 70 (S): H 7.589 7.589 7.709 -0.120 RESID 71 (V): N 124.991 124.991 123.470 1.521 RESID 71 (V): HA 3.483 3.483 3.965 -0.482 RESID 71 (V): CA 66.839 66.839 65.168 1.671 RESID 71 (V): CB 31.649 31.649 31.807 -0.158 RESID 71 (V): H 7.934 7.934 8.246 -0.312 RESID 72 (L): N 118.680 118.680 119.662 -0.982 RESID 72 (L): HA 3.721 3.721 4.102 -0.381 RESID 72 (L): CA 58.239 58.239 57.701 0.538 RESID 72 (L): CB 40.298 40.298 41.171 -0.873 RESID 72 (L): H 8.354 8.354 8.713 -0.359 RESID 73 (G): N 106.674 106.674 105.882 0.792 RESID 73 (G): CA 46.945 46.945 47.137 -0.192 RESID 73 (G): H 8.052 8.052 7.868 0.184 RESID 74 (A): N 127.313 127.313 124.745 2.568 RESID 74 (A): HA 4.153 4.153 4.183 -0.030 RESID 74 (A): CA 55.373 55.373 54.086 1.288 RESID 74 (A): CB 17.806 17.806 18.559 -0.753 RESID 74 (A): H 7.784 7.784 7.435 0.349 RESID 75 (I): N 119.310 119.310 119.220 0.090 RESID 75 (I): HA 3.362 3.362 3.676 -0.314 RESID 75 (I): CA 66.610 66.610 65.796 0.814 RESID 75 (I): CB 38.424 38.424 38.022 0.403 RESID 75 (I): H 8.638 8.638 7.999 0.639 RESID 76 (T): N 116.205 116.205 113.572 2.633 RESID 76 (T): HA 4.227 4.227 3.937 0.290 RESID 76 (T): CA 66.782 66.782 66.435 0.347 RESID 76 (T): CB 68.478 68.478 67.851 0.627 RESID 76 (T): H 8.317 8.317 8.243 0.074 RESID 77 (S): N 118.405 118.405 118.034 0.371 RESID 77 (S): HA 4.173 4.173 4.237 -0.064 RESID 77 (S): CA 62.482 62.482 61.713 0.769 RESID 77 (S): CB 63.484 63.484 63.042 0.442 RESID 77 (S): H 7.843 7.843 7.587 0.256 RESID 78 (V): N 124.171 124.171 121.444 2.727 RESID 78 (V): HA 3.573 3.573 3.705 -0.132 RESID 78 (V): CA 66.724 66.724 66.324 0.400 RESID 78 (V): CB 30.984 30.984 31.891 -0.907 RESID 78 (V): H 8.153 8.153 7.608 0.545 RESID 79 (Q): N 120.008 120.008 118.907 1.101 RESID 79 (Q): HA 3.929 3.929 3.860 0.069 RESID 79 (Q): CA 59.386 59.386 59.660 -0.274 RESID 79 (Q): CB 28.779 28.779 28.456 0.323 RESID 79 (Q): H 8.688 8.688 8.736 -0.048 RESID 80 (Q): N 116.870 116.870 116.874 -0.004 RESID 80 (Q): HA 3.775 3.775 4.113 -0.338 RESID 80 (Q): CA 58.526 58.526 58.542 -0.016 RESID 80 (Q): CB 27.977 27.977 28.555 -0.578 RESID 80 (Q): H 7.850 7.850 7.731 0.119 RESID 81 (R): N 119.074 119.074 119.194 -0.120 RESID 81 (R): HA 3.992 3.992 4.184 -0.192 RESID 81 (R): CA 56.634 56.634 58.210 -1.576 RESID 81 (R): CB 28.322 28.322 30.633 -2.311 RESID 81 (R): H 7.520 7.520 7.813 -0.293 RESID 82 (L): N 117.238 117.238 120.011 -2.773 RESID 82 (L): HA 3.891 3.891 4.178 -0.287 RESID 82 (L): CA 57.437 57.437 58.352 -0.915 RESID 82 (L): CB 40.810 40.810 41.174 -0.364 RESID 82 (L): H 8.189 8.189 8.293 -0.104 RESID 83 (K): N 114.899 114.899 118.438 -3.539 RESID 83 (K): HA 3.945 3.945 4.171 -0.226 RESID 83 (K): CA 57.666 57.666 58.886 -1.220 RESID 83 (K): CB 31.987 31.987 32.068 -0.081 RESID 83 (K): H 7.064 7.064 7.650 -0.586 RESID 84 (L): N 117.840 117.840 118.726 -0.886 RESID 84 (L): HA 3.873 3.873 4.097 -0.224 RESID 84 (L): CA 55.315 55.315 56.822 -1.507 RESID 84 (L): CB 40.929 40.929 42.005 -1.075 RESID 84 (L): H 7.271 7.271 8.055 -0.784 RESID 85 (Y): N 119.720 119.720 117.545 2.175 RESID 85 (Y): HA 4.255 4.255 4.342 -0.087 RESID 85 (Y): CA 58.067 58.067 59.597 -1.530 RESID 85 (Y): CB 39.068 39.068 38.813 0.255 RESID 85 (Y): H 7.633 7.633 7.648 -0.015 RESID 86 (N): N 119.638 119.638 114.503 5.135 RESID 86 (N): HA 4.474 4.474 4.417 0.057 RESID 86 (N): CA 53.882 53.882 54.647 -0.765 RESID 86 (N): CB 38.742 38.742 37.721 1.020 RESID 86 (N): H 8.622 8.622 8.361 0.261 RESID 87 (K): N 116.321 116.321 118.230 -1.909 RESID 87 (K): HA 4.498 4.498 4.576 -0.078 RESID 87 (K): CA 54.169 54.169 54.716 -0.547 RESID 87 (K): CB 34.673 34.673 35.902 -1.229 RESID 87 (K): H 7.631 7.631 7.747 -0.116 RESID 88 (V): N 125.141 125.141 118.178 6.963 RESID 88 (V): HA 3.622 3.622 4.515 -0.893 RESID 88 (V): CA 61.966 61.966 58.689 3.277 RESID 88 (V): CB 32.288 32.288 31.645 0.643 RESID 88 (V): H 8.357 8.357 8.428 -0.071 RESID 89 (P): HA 4.253 4.253 4.692 -0.439 RESID 89 (P): CA 63.340 63.340 61.320 2.020 RESID 89 (P): CB 31.554 31.554 30.989 0.565 RESID 90 (P): HA 4.500 4.500 4.234 0.266 RESID 90 (P): CA 65.979 65.979 65.129 0.850 RESID 90 (P): CB 32.188 32.188 32.017 0.171 RESID 91 (N): N 112.735 112.735 116.058 -3.323 RESID 91 (N): HA 4.655 4.655 4.534 0.121 RESID 91 (N): CA 51.875 51.875 53.151 -1.276 RESID 91 (N): CB 37.443 37.443 37.982 -0.539 RESID 91 (N): H 9.163 9.163 8.425 0.738 RESID 92 (G): N 108.893 108.893 106.587 2.306 RESID 92 (G): CA 43.441 43.441 44.698 -1.257 RESID 92 (G): H 7.898 7.898 7.321 0.577 RESID 93 (L): N 117.751 117.751 125.287 -7.536 RESID 93 (L): HA 4.324 4.324 4.200 0.124 RESID 93 (L): CA 53.767 53.767 54.075 -0.308 RESID 93 (L): CB 47.527 47.527 42.080 5.447 RESID 93 (L): H 8.508 8.508 7.606 0.902 RESID 94 (V): N 126.296 126.296 129.347 -3.051 RESID 94 (V): HA 4.350 4.350 4.508 -0.158 RESID 94 (V): CA 60.475 60.475 61.992 -1.516 RESID 94 (V): CB 32.168 32.168 32.491 -0.323 RESID 94 (V): H 8.168 8.168 7.863 0.305 RESID 95 (V): N 125.531 125.531 117.941 7.590 RESID 95 (V): HA 4.140 4.140 5.272 -1.132 RESID 95 (V): CA 60.303 60.303 59.931 0.372 RESID 95 (V): CB 35.195 35.195 34.707 0.488 RESID 95 (V): H 8.744 8.744 8.014 0.730 RESID 96 (Y): N 123.577 123.577 123.319 0.258 RESID 96 (Y): HA 5.332 5.332 5.626 -0.294 RESID 96 (Y): CA 56.577 56.577 56.032 0.545 RESID 96 (Y): CB 40.620 40.620 41.743 -1.123 RESID 96 (Y): H 8.698 8.698 9.315 -0.617 RESID 97 (C): N 120.144 120.144 122.630 -2.486 RESID 97 (C): HA 5.548 5.548 5.766 -0.218 RESID 97 (C): CA 56.577 56.577 56.972 -0.395 RESID 97 (C): CB 31.786 31.786 30.338 1.448 RESID 97 (C): H 8.796 8.796 8.291 0.505 RESID 98 (G): N 112.534 112.534 114.370 -1.836 RESID 98 (G): CA 45.798 45.798 45.445 0.353 RESID 98 (G): H 8.776 8.776 8.217 0.559 RESID 99 (T): N 119.083 119.083 116.673 2.410 RESID 99 (T): HA 4.821 4.821 5.384 -0.563 RESID 99 (T): CA 62.294 62.294 62.081 0.213 RESID 99 (T): CB 69.781 69.781 70.610 -0.829 RESID 99 (T): H 8.168 8.168 8.507 -0.339 RESID 100 (I): N 122.250 122.250 124.277 -2.027 RESID 100 (I): HA 4.577 4.577 4.684 -0.107 RESID 100 (I): CA 58.583 58.583 58.669 -0.086 RESID 100 (I): CB 40.509 40.509 40.278 0.231 RESID 100 (I): H 8.838 8.838 8.368 0.470 RESID 101 (V): N 120.622 120.622 124.531 -3.909 RESID 101 (V): HA 4.650 4.650 4.866 -0.216 RESID 101 (V): CA 60.590 60.590 59.559 1.031 RESID 101 (V): CB 32.889 32.889 34.881 -1.992 RESID 101 (V): H 8.310 8.310 8.387 -0.077 RESID 102 (T): N 118.661 118.661 121.374 -2.713 RESID 102 (T): HA 4.658 4.658 4.687 -0.029 RESID 102 (T): CA 60.590 60.590 59.930 0.660 RESID 102 (T): CB 71.189 71.189 70.452 0.737 RESID 102 (T): H 8.867 8.867 8.132 0.735 RESID 103 (E): N 121.906 121.906 121.856 0.050 RESID 103 (E): HA 3.918 3.918 4.047 -0.129 RESID 103 (E): CA 58.927 58.927 58.852 0.075 RESID 103 (E): CB 28.930 28.930 29.270 -0.340 RESID 103 (E): H 9.243 9.243 8.751 0.492 RESID 104 (E): N 116.013 116.013 118.950 -2.937 RESID 104 (E): HA 4.174 4.174 4.147 0.027 RESID 104 (E): CA 56.233 56.233 56.082 0.151 RESID 104 (E): CB 29.467 29.467 29.134 0.333 RESID 104 (E): H 7.716 7.716 7.765 -0.049 RESID 105 (G): N 109.001 109.001 107.656 1.345 RESID 105 (G): CA 44.705 44.705 45.313 -0.608 RESID 105 (G): H 8.045 8.045 8.017 0.028 RESID 106 (K): N 119.559 119.559 119.197 0.362 RESID 106 (K): HA 4.331 4.331 4.621 -0.290 RESID 106 (K): CA 54.455 54.455 54.537 -0.082 RESID 106 (K): CB 33.422 33.422 33.480 -0.058 RESID 106 (K): H 6.924 6.924 7.576 -0.652 RESID 107 (E): N 121.771 121.771 124.387 -2.616 RESID 107 (E): HA 4.954 4.954 4.354 0.600 RESID 107 (E): CA 55.602 55.602 56.382 -0.780 RESID 107 (E): CB 31.285 31.285 30.751 0.534 RESID 107 (E): H 8.371 8.371 8.718 -0.347 RESID 108 (K): N 125.216 125.216 121.649 3.567 RESID 108 (K): HA 4.440 4.440 4.452 -0.012 RESID 108 (K): CA 55.086 55.086 55.365 -0.279 RESID 108 (K): CB 35.915 35.915 34.832 1.083 RESID 108 (K): H 8.946 8.946 8.226 0.720 RESID 109 (K): N 125.136 125.136 128.898 -3.762 RESID 109 (K): HA 4.636 4.636 4.488 0.148 RESID 109 (K): CA 55.774 55.774 56.444 -0.670 RESID 109 (K): CB 32.800 32.800 32.683 0.117 RESID 109 (K): H 8.548 8.548 8.613 -0.065 RESID 110 (V): N 125.626 125.626 128.242 -2.616 RESID 110 (V): HA 4.076 4.076 4.109 -0.033 RESID 110 (V): CA 61.564 61.564 62.305 -0.741 RESID 110 (V): CB 33.892 33.892 32.704 1.188 RESID 110 (V): H 8.850 8.850 9.048 -0.198 RESID 111 (N): N 126.837 126.837 126.212 0.625 RESID 111 (N): HA 5.288 5.288 5.472 -0.184 RESID 111 (N): CA 53.309 53.309 52.128 1.181 RESID 111 (N): CB 40.469 40.469 40.429 0.040 RESID 111 (N): H 8.711 8.711 8.441 0.270 RESID 112 (I): N 125.729 125.729 124.455 1.274 RESID 112 (I): HA 4.384 4.384 4.378 0.006 RESID 112 (I): CA 60.189 60.189 61.223 -1.034 RESID 112 (I): CB 41.852 41.852 41.259 0.593 RESID 112 (I): H 8.931 8.931 8.376 0.555 RESID 113 (D): N 122.734 122.734 127.270 -4.536 RESID 113 (D): HA 5.790 5.790 6.027 -0.237 RESID 113 (D): CA 52.205 52.205 53.552 -1.347 RESID 113 (D): CB 43.521 43.521 44.428 -0.907 RESID 113 (D): H 8.116 8.116 8.572 -0.456 RESID 114 (F): N 116.385 116.385 119.539 -3.154 RESID 114 (F): HA 4.703 4.703 4.860 -0.157 RESID 114 (F): CA 56.462 56.462 56.712 -0.249 RESID 114 (F): CB 39.707 39.707 40.504 -0.797 RESID 114 (F): H 8.613 8.613 8.408 0.205 RESID 115 (E): N 124.642 124.642 120.606 4.036 RESID 115 (E): HA 4.793 4.793 4.407 0.386 RESID 115 (E): CA 51.703 51.703 53.399 -1.696 RESID 115 (E): CB 31.125 31.125 29.560 1.565 RESID 115 (E): H 8.591 8.591 8.367 0.224 RESID 116 (P): HA 4.583 4.583 4.279 0.304 RESID 116 (P): CA 62.351 62.351 62.469 -0.118 RESID 116 (P): CB 30.962 30.962 32.282 -1.320 RESID 117 (F): N 116.676 116.676 112.541 4.135 RESID 117 (F): HA 4.194 4.194 4.610 -0.416 RESID 117 (F): CA 58.639 58.639 58.291 0.348 RESID 117 (F): CB 38.752 38.752 40.142 -1.390 RESID 117 (F): H 7.842 7.842 8.172 -0.330 RESID 118 (K): N 118.589 118.589 119.309 -0.720 RESID 118 (K): HA 4.183 4.183 4.282 -0.099 RESID 118 (K): CA 52.334 52.334 52.681 -0.346 RESID 118 (K): CB 34.193 34.193 32.555 1.638 RESID 118 (K): H 6.889 6.889 7.030 -0.141 RESID 119 (P): HA 4.523 4.523 4.482 0.041 RESID 119 (P): CA 62.616 62.616 62.006 0.610 RESID 119 (P): CB 32.172 32.172 32.459 -0.286 RESID 120 (I): N 121.968 121.968 121.442 0.526 RESID 120 (I): HA 3.906 3.906 4.203 -0.297 RESID 120 (I): CA 60.418 60.418 58.504 1.914 RESID 120 (I): CB 38.805 38.805 38.245 0.560 RESID 120 (I): H 7.440 7.440 7.821 -0.381 RESID 121 (N): N 120.951 120.951 127.008 -6.057 RESID 121 (N): HA 4.632 4.632 4.470 0.162 RESID 121 (N): CA 53.882 53.882 55.056 -1.174 RESID 121 (N): CB 39.298 39.298 38.719 0.579 RESID 121 (N): H 8.112 8.112 8.754 -0.642 RESID 122 (Q): N 118.826 118.826 116.922 1.904 RESID 122 (Q): HA 4.412 4.412 4.349 0.063 RESID 122 (Q): CA 54.398 54.398 55.166 -0.768 RESID 122 (Q): CB 31.486 31.486 30.283 1.203 RESID 122 (Q): H 7.009 7.009 7.569 -0.560 RESID 123 (F): N 122.795 122.795 118.897 3.898 RESID 123 (F): HA 4.714 4.714 4.427 0.287 RESID 123 (F): CA 57.207 57.207 58.111 -0.903 RESID 123 (F): CB 39.718 39.718 39.188 0.530 RESID 123 (F): H 8.335 8.335 8.526 -0.191 RESID 124 (M): N 126.990 126.990 126.635 0.355 RESID 124 (M): HA 3.984 3.984 4.442 -0.458 RESID 124 (M): CA 54.799 54.799 54.453 0.346 RESID 124 (M): CB 37.330 37.330 36.360 0.970 RESID 124 (M): H 7.992 7.992 8.383 -0.391 RESID 125 (Y): N 122.216 122.216 125.120 -2.904 RESID 125 (Y): HA 4.904 4.904 4.510 0.394 RESID 125 (Y): CA 56.749 56.749 57.332 -0.583 RESID 125 (Y): CB 41.153 41.153 40.398 0.755 RESID 125 (Y): H 7.552 7.552 8.135 -0.583 RESID 126 (F): N 124.584 124.584 118.591 5.993 RESID 126 (F): HA 4.075 4.075 4.627 -0.552 RESID 126 (F): CA 56.405 56.405 55.874 0.530 RESID 126 (F): CB 44.419 44.419 40.583 3.836 RESID 126 (F): H 8.271 8.271 6.607 1.664 RESID 127 (C): N 124.011 124.011 120.290 3.721 RESID 127 (C): HA 4.796 4.796 4.577 0.219 RESID 127 (C): CA 57.840 57.840 57.752 0.088 RESID 127 (C): CB 25.931 25.931 30.677 -4.747 RESID 127 (C): H 8.442 8.442 8.944 -0.502 RESID 128 (D): N 127.486 127.486 121.928 5.558 RESID 128 (D): HA 5.006 5.006 4.594 0.412 RESID 128 (D): CA 52.506 52.506 54.246 -1.740 RESID 128 (D): CB 44.396 44.396 41.817 2.579 RESID 128 (D): H 8.907 8.907 8.469 0.438 RESID 129 (N): N 119.092 119.092 117.512 1.580 RESID 129 (N): HA 4.664 4.664 4.350 0.314 RESID 129 (N): CA 52.735 52.735 54.321 -1.586 RESID 129 (N): CB 37.902 37.902 37.733 0.169 RESID 129 (N): H 9.136 9.136 8.338 0.798 RESID 130 (K): N 114.367 114.367 113.465 0.902 RESID 130 (K): HA 4.163 4.163 4.320 -0.157 RESID 130 (K): CA 54.226 54.226 55.689 -1.463 RESID 130 (K): CB 34.092 34.092 33.800 0.292 RESID 130 (K): H 7.115 7.115 7.107 0.008 RESID 131 (F): N 121.117 121.117 119.931 1.186 RESID 131 (F): HA 4.515 4.515 4.714 -0.199 RESID 131 (F): CA 57.150 57.150 58.198 -1.048 RESID 131 (F): CB 39.089 39.089 40.478 -1.389 RESID 131 (F): H 9.291 9.291 8.801 0.490 RESID 132 (H): N 121.897 121.897 123.323 -1.426 RESID 132 (H): HA 4.383 4.383 4.853 -0.470 RESID 132 (H): CA 56.003 56.003 55.679 0.324 RESID 132 (H): CB 28.343 28.343 31.248 -2.905 RESID 132 (H): H 9.026 9.026 8.797 0.229 RESID 133 (T): N 117.915 117.915 116.899 1.016 RESID 133 (T): HA 4.612 4.612 4.772 -0.160 RESID 133 (T): CA 61.679 61.679 61.931 -0.252 RESID 133 (T): CB 73.856 73.856 70.162 3.693 RESID 133 (T): H 8.700 8.700 8.650 0.050 RESID 134 (E): N 129.072 129.072 128.270 0.802 RESID 134 (E): HA 3.979 3.979 4.220 -0.241 RESID 134 (E): CA 60.533 60.533 59.140 1.393 RESID 134 (E): CB 27.503 27.503 29.957 -2.454 RESID 134 (E): H 10.805 10.805 8.799 2.006 RESID 135 (A): N 122.099 122.099 122.117 -0.018 RESID 135 (A): HA 4.071 4.071 3.934 0.137 RESID 135 (A): CA 54.513 54.513 55.444 -0.931 RESID 135 (A): CB 18.761 18.761 18.008 0.753 RESID 135 (A): H 8.590 8.590 8.661 -0.071 RESID 136 (L): N 116.720 116.720 117.943 -1.223 RESID 136 (L): HA 4.054 4.054 3.993 0.061 RESID 136 (L): CA 56.577 56.577 57.942 -1.365 RESID 136 (L): CB 41.311 41.311 41.548 -0.237 RESID 136 (L): H 7.471 7.471 7.825 -0.354 RESID 137 (T): N 117.177 117.177 112.723 4.454 RESID 137 (T): HA 4.005 4.005 4.033 -0.028 RESID 137 (T): CA 66.610 66.610 65.397 1.213 RESID 137 (T): CB 67.980 67.980 68.862 -0.882 RESID 137 (T): H 8.044 8.044 7.606 0.438 RESID 138 (A): N 124.719 124.719 124.127 0.592 RESID 138 (A): HA 4.001 4.001 4.192 -0.191 RESID 138 (A): CA 54.914 54.914 54.619 0.295 RESID 138 (A): CB 17.497 17.497 18.988 -1.491 RESID 138 (A): H 7.695 7.695 8.078 -0.383 RESID 139 (L): N 120.059 120.059 120.615 -0.556 RESID 139 (L): HA 3.999 3.999 4.264 -0.265 RESID 139 (L): CA 57.494 57.494 58.033 -0.539 RESID 139 (L): CB 41.812 41.812 40.996 0.816 RESID 139 (L): H 7.345 7.345 8.291 -0.946 RESID 140 (L): N 117.771 117.771 117.872 -0.101 RESID 140 (L): HA 3.957 3.957 3.934 0.023 RESID 140 (L): CA 56.978 56.978 58.552 -1.574 RESID 140 (L): CB 41.239 41.239 41.417 -0.178 RESID 140 (L): H 7.748 7.748 7.933 -0.185 RESID 141 (S): N 114.778 114.778 112.600 2.178 RESID 141 (S): HA 4.107 4.107 4.186 -0.079 RESID 141 (S): CA 60.647 60.647 61.358 -0.711 RESID 141 (S): CB 62.650 62.650 62.660 -0.009 RESID 141 (S): H 7.807 7.807 7.961 -0.154 RESID 142 (D): N 121.827 121.827 122.427 -0.600 RESID 142 (D): HA 4.358 4.358 4.458 -0.100 RESID 142 (D): CA 56.061 56.061 56.093 -0.032 RESID 142 (D): CB 40.609 40.609 40.908 -0.299 RESID 142 (D): H 7.878 7.878 7.933 -0.055 RESID 143 (L): N 120.220 120.220 118.648 1.572 RESID 143 (L): HA 3.972 3.972 4.276 -0.304 RESID 143 (L): CA 56.462 56.462 56.816 -0.354 RESID 143 (L): CB 42.214 42.214 42.287 -0.073 RESID 143 (L): H 7.846 7.846 7.827 0.019 N HA C CA CB H RESID 3 (D): -0.269 0.186 ----- -0.788 0.503 -0.243 RESID 4 (D): 2.905 -0.382 ----- -1.374 -1.024 -0.162 RESID 5 (P): ----- -0.127 ----- -1.231 -0.267 ----- RESID 6 (S): 0.771 -0.173 ----- -0.928 0.443 0.088 RESID 7 (A): 1.622 -0.236 ----- -0.683 0.269 -0.440 RESID 8 (A): 1.254 -0.155 ----- -1.648 0.067 0.226 RESID 9 (D): 2.080 -0.020 ----- -1.921 0.246 0.004 RESID 10 (R): 1.220 -0.389 ----- -1.433 -0.426 0.126 RESID 11 (N): 1.283 -0.148 ----- -0.784 -0.593 0.356 RESID 12 (V): 0.859 0.937 ----- -0.075 0.304 0.048 RESID 13 (E): 0.806 -0.623 ----- 5.701 0.898 -0.184 RESID 14 (I): -0.051 0.277 ----- -5.378 -1.333 0.492 RESID 15 (W): 3.198 -0.561 ----- 3.014 -0.235 0.622 RESID 16 (K): -3.246 -0.670 ----- 1.840 0.195 0.232 RESID 17 (I): 1.180 -0.209 ----- -1.080 -1.215 -0.842 RESID 18 (K): 2.908 -0.465 ----- 1.548 0.495 0.518 RESID 19 (K): 0.173 -0.510 ----- 0.320 -0.433 -0.049 RESID 20 (L): 1.849 -0.238 ----- 0.145 -0.288 0.342 RESID 21 (I): 0.017 -0.685 ----- 3.480 1.125 0.410 RESID 22 (K): -1.332 -0.239 ----- -0.410 -0.303 -0.220 RESID 23 (S): 0.617 -0.284 ----- 0.395 -0.968 0.100 RESID 24 (L): -1.829 0.463 ----- -0.804 -0.083 0.477 RESID 25 (E): 1.807 -0.312 ----- -0.067 -0.195 0.516 RESID 26 (A): -0.830 -0.254 ----- 0.433 -0.457 -0.332 RESID 27 (A): -2.074 -0.351 ----- 0.106 -0.594 -0.768 RESID 28 (R): -0.985 -0.120 ----- -0.894 0.260 0.451 RESID 29 (G): 1.133 ----- ----- -0.167 ----- -0.243 RESID 30 (N): 3.148 0.054 ----- -1.424 -1.285 -0.188 RESID 31 (G): 4.786 ----- ----- -0.899 ----- -0.513 RESID 32 (T): -2.774 0.269 ----- 0.256 ----- 0.101 RESID 33 (S): -0.712 -0.409 ----- 0.949 -0.645 -0.485 RESID 34 (M): -0.144 -0.236 ----- 1.624 1.188 0.454 RESID 35 (I): 6.726 2.106 ----- -0.078 -1.546 1.438 RESID 36 (S): -0.610 0.017 ----- -0.382 0.473 0.294 RESID 37 (L): 3.128 0.118 ----- 0.944 -0.151 1.382 RESID 38 (I): 12.624 0.049 ----- 0.168 -2.034 0.268 RESID 39 (I): 1.401 -0.183 ----- -0.897 2.348 0.969 RESID 40 (P): ----- -0.390 ----- 5.690 0.215 ----- RESID 41 (P): ----- -0.559 ----- 3.434 0.344 ----- RESID 42 (K): -3.648 -0.475 ----- 0.455 -2.225 -0.348 RESID 43 (D): 3.666 -0.346 ----- -0.836 -1.446 -0.210 RESID 44 (Q): -0.343 -0.083 ----- -0.491 0.121 1.152 RESID 45 (I): 5.245 -0.413 ----- -0.225 -1.601 -0.015 RESID 46 (S): -1.421 -0.354 ----- -0.958 -1.415 0.180 RESID 47 (R): 2.201 -0.230 ----- 0.072 1.175 -0.870 RESID 48 (V): 2.965 -0.531 ----- -0.663 -0.134 -0.248 RESID 49 (A): 2.500 -0.217 ----- 0.198 -0.536 1.195 RESID 50 (K): 0.639 -0.238 ----- 0.329 -0.806 -0.467 RESID 51 (M): 3.495 -0.223 ----- 0.187 -1.352 -0.636 RESID 52 (L): 0.127 -0.607 ----- 0.507 -0.264 0.420 RESID 53 (A): 1.379 0.094 ----- -0.640 -0.590 0.137 RESID 54 (D): 5.055 -0.083 ----- 0.192 -1.794 0.408 RESID 55 (E): 2.478 -0.149 ----- -0.481 -0.374 0.594 RESID 56 (F): 1.806 0.442 ----- 0.166 0.401 0.486 RESID 57 (G): 0.991 ----- ----- -0.078 ----- -0.116 RESID 58 (T): 1.557 -0.138 ----- 0.629 -0.250 0.296 RESID 59 (A): 1.307 -0.075 ----- -0.805 0.508 0.194 RESID 60 (S): -0.159 0.488 ----- 1.537 -0.312 -0.315 RESID 61 (N): -1.433 -0.122 ----- -0.707 0.117 -0.483 RESID 62 (I): 1.537 -0.190 ----- 1.286 -0.554 0.089 RESID 63 (K): 2.782 -0.273 ----- 0.428 0.178 0.069 RESID 64 (S): -3.788 0.073 ----- -0.376 -0.267 -0.468 RESID 65 (R): 3.919 0.397 ----- 0.189 3.198 -0.094 RESID 66 (V): -1.514 0.048 ----- -1.091 0.202 -0.249 RESID 67 (N): 2.509 0.039 ----- -0.830 -0.117 -0.369 RESID 68 (R): 0.256 -0.343 ----- 0.316 0.529 0.879 RESID 69 (L): -1.558 -0.424 ----- 0.543 -0.346 -0.512 RESID 70 (S): 2.840 -0.179 ----- 0.184 -0.548 -0.120 RESID 71 (V): 1.521 -0.482 ----- 1.671 -0.158 -0.312 RESID 72 (L): -0.982 -0.381 ----- 0.538 -0.873 -0.359 RESID 73 (G): 0.792 ----- ----- -0.192 ----- 0.184 RESID 74 (A): 2.568 -0.030 ----- 1.288 -0.753 0.349 RESID 75 (I): 0.090 -0.314 ----- 0.814 0.403 0.639 RESID 76 (T): 2.633 0.290 ----- 0.347 0.627 0.074 RESID 77 (S): 0.371 -0.064 ----- 0.769 0.442 0.256 RESID 78 (V): 2.727 -0.132 ----- 0.400 -0.907 0.545 RESID 79 (Q): 1.101 0.069 ----- -0.274 0.323 -0.048 RESID 80 (Q): -0.004 -0.338 ----- -0.016 -0.578 0.119 RESID 81 (R): -0.120 -0.192 ----- -1.576 -2.311 -0.293 RESID 82 (L): -2.773 -0.287 ----- -0.915 -0.364 -0.104 RESID 83 (K): -3.539 -0.226 ----- -1.220 -0.081 -0.586 RESID 84 (L): -0.886 -0.224 ----- -1.507 -1.075 -0.784 RESID 85 (Y): 2.175 -0.087 ----- -1.530 0.255 -0.015 RESID 86 (N): 5.135 0.057 ----- -0.765 1.020 0.261 RESID 87 (K): -1.909 -0.078 ----- -0.547 -1.229 -0.116 RESID 88 (V): 6.963 -0.893 ----- 3.277 0.643 -0.071 RESID 89 (P): ----- -0.439 ----- 2.020 0.565 ----- RESID 90 (P): ----- 0.266 ----- 0.850 0.171 ----- RESID 91 (N): -3.323 0.121 ----- -1.276 -0.539 0.738 RESID 92 (G): 2.306 ----- ----- -1.257 ----- 0.577 RESID 93 (L): -7.536 0.124 ----- -0.308 5.447 0.902 RESID 94 (V): -3.051 -0.158 ----- -1.516 -0.323 0.305 RESID 95 (V): 7.590 -1.132 ----- 0.372 0.488 0.730 RESID 96 (Y): 0.258 -0.294 ----- 0.545 -1.123 -0.617 RESID 97 (C): -2.486 -0.218 ----- -0.395 1.448 0.505 RESID 98 (G): -1.836 ----- ----- 0.353 ----- 0.559 RESID 99 (T): 2.410 -0.563 ----- 0.213 -0.829 -0.339 RESID 100 (I): -2.027 -0.107 ----- -0.086 0.231 0.470 RESID 101 (V): -3.909 -0.216 ----- 1.031 -1.992 -0.077 RESID 102 (T): -2.713 -0.029 ----- 0.660 0.737 0.735 RESID 103 (E): 0.050 -0.129 ----- 0.075 -0.340 0.492 RESID 104 (E): -2.937 0.027 ----- 0.151 0.333 -0.049 RESID 105 (G): 1.345 ----- ----- -0.608 ----- 0.028 RESID 106 (K): 0.362 -0.290 ----- -0.082 -0.058 -0.652 RESID 107 (E): -2.616 0.600 ----- -0.780 0.534 -0.347 RESID 108 (K): 3.567 -0.012 ----- -0.279 1.083 0.720 RESID 109 (K): -3.762 0.148 ----- -0.670 0.117 -0.065 RESID 110 (V): -2.616 -0.033 ----- -0.741 1.188 -0.198 RESID 111 (N): 0.625 -0.184 ----- 1.181 0.040 0.270 RESID 112 (I): 1.274 0.006 ----- -1.034 0.593 0.555 RESID 113 (D): -4.536 -0.237 ----- -1.347 -0.907 -0.456 RESID 114 (F): -3.154 -0.157 ----- -0.249 -0.797 0.205 RESID 115 (E): 4.036 0.386 ----- -1.696 1.565 0.224 RESID 116 (P): ----- 0.304 ----- -0.118 -1.320 ----- RESID 117 (F): 4.135 -0.416 ----- 0.348 -1.390 -0.330 RESID 118 (K): -0.720 -0.099 ----- -0.346 1.638 -0.141 RESID 119 (P): ----- 0.041 ----- 0.610 -0.286 ----- RESID 120 (I): 0.526 -0.297 ----- 1.914 0.560 -0.381 RESID 121 (N): -6.057 0.162 ----- -1.174 0.579 -0.642 RESID 122 (Q): 1.904 0.063 ----- -0.768 1.203 -0.560 RESID 123 (F): 3.898 0.287 ----- -0.903 0.530 -0.191 RESID 124 (M): 0.355 -0.458 ----- 0.346 0.970 -0.391 RESID 125 (Y): -2.904 0.394 ----- -0.583 0.755 -0.583 RESID 126 (F): 5.993 -0.552 ----- 0.530 3.836 1.664 RESID 127 (C): 3.721 0.219 ----- 0.088 -4.747 -0.502 RESID 128 (D): 5.558 0.412 ----- -1.740 2.579 0.438 RESID 129 (N): 1.580 0.314 ----- -1.586 0.169 0.798 RESID 130 (K): 0.902 -0.157 ----- -1.463 0.292 0.008 RESID 131 (F): 1.186 -0.199 ----- -1.048 -1.389 0.490 RESID 132 (H): -1.426 -0.470 ----- 0.324 -2.905 0.229 RESID 133 (T): 1.016 -0.160 ----- -0.252 3.693 0.050 RESID 134 (E): 0.802 -0.241 ----- 1.393 -2.454 2.006 RESID 135 (A): -0.018 0.137 ----- -0.931 0.753 -0.071 RESID 136 (L): -1.223 0.061 ----- -1.365 -0.237 -0.354 RESID 137 (T): 4.454 -0.028 ----- 1.213 -0.882 0.438 RESID 138 (A): 0.592 -0.191 ----- 0.295 -1.491 -0.383 RESID 139 (L): -0.556 -0.265 ----- -0.539 0.816 -0.946 RESID 140 (L): -0.101 0.023 ----- -1.574 -0.178 -0.185 RESID 141 (S): 2.178 -0.079 ----- -0.711 -0.009 -0.154 RESID 142 (D): -0.600 -0.100 ----- -0.032 -0.299 -0.055 RESID 143 (L): 1.572 -0.304 ----- -0.354 -0.073 0.019 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 135 Average Difference: -0.747 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 149 Average Difference: 0.108 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 142 Average Difference: 0.049 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 133 Average Difference: 0.071 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 135 Average Difference: -0.084 +/- 0.517 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 127.378 -1.414 RESID 2 (A): HA 4.612 4.612 4.403 0.209 RESID 2 (A): CA 52.292 52.292 52.367 -0.075 RESID 2 (A): H 8.065 8.065 8.178 -0.113 RESID 3 (D): N 119.188 119.188 122.169 -2.981 RESID 3 (D): HA 4.610 4.610 4.687 -0.077 RESID 3 (D): CA 53.882 53.882 54.268 -0.386 RESID 3 (D): CB 40.810 40.810 43.156 -2.346 RESID 3 (D): H 8.203 8.203 8.676 -0.473 RESID 4 (D): N 121.607 121.607 123.220 -1.613 RESID 4 (D): HA 4.372 4.372 5.042 -0.670 RESID 4 (D): CA 51.761 51.761 51.944 -0.183 RESID 4 (D): CB 40.910 40.910 41.934 -1.024 RESID 4 (D): H 7.954 7.954 8.158 -0.204 RESID 5 (P): HA 4.252 4.252 4.376 -0.124 RESID 5 (P): CA 63.368 63.368 64.581 -1.213 RESID 5 (P): CB 31.859 31.859 32.374 -0.515 RESID 6 (S): N 115.864 115.864 115.379 0.485 RESID 6 (S): HA 4.252 4.252 4.241 0.011 RESID 6 (S): CA 58.870 58.870 60.734 -1.864 RESID 6 (S): CB 63.368 63.368 62.726 0.642 RESID 6 (S): H 8.310 8.310 8.440 -0.130 RESID 7 (A): N 125.955 125.955 124.045 1.910 RESID 7 (A): HA 3.999 3.999 4.190 -0.191 RESID 7 (A): CA 53.309 53.309 53.992 -0.683 RESID 7 (A): CB 18.551 18.551 17.988 0.562 RESID 7 (A): H 7.854 7.854 7.973 -0.119 RESID 8 (A): N 122.354 122.354 121.798 0.556 RESID 8 (A): HA 3.797 3.797 4.037 -0.240 RESID 8 (A): CA 53.595 53.595 54.990 -1.395 RESID 8 (A): CB 18.452 18.452 18.464 -0.012 RESID 8 (A): H 7.910 7.910 8.291 -0.381 RESID 9 (D): N 119.431 119.431 117.986 1.445 RESID 9 (D): HA 4.319 4.319 4.443 -0.124 RESID 9 (D): CA 55.143 55.143 57.689 -2.546 RESID 9 (D): CB 40.623 40.623 40.668 -0.045 RESID 9 (D): H 7.970 7.970 7.935 0.035 RESID 10 (R): N 122.263 122.263 120.689 1.574 RESID 10 (R): HA 3.836 3.836 4.298 -0.462 RESID 10 (R): CA 57.781 57.781 59.048 -1.267 RESID 10 (R): CB 29.881 29.881 30.581 -0.699 RESID 10 (R): H 8.036 8.036 8.084 -0.048 RESID 11 (N): N 118.325 118.325 117.735 0.590 RESID 11 (N): HA 4.303 4.303 4.450 -0.147 RESID 11 (N): CA 55.143 55.143 55.981 -0.838 RESID 11 (N): CB 37.802 37.802 38.301 -0.499 RESID 11 (N): H 8.077 8.077 7.727 0.350 RESID 12 (V): N 122.103 122.103 120.807 1.296 RESID 12 (V): HA 3.615 3.615 2.694 0.921 RESID 12 (V): CA 65.621 65.621 66.172 -0.551 RESID 12 (V): CB 31.486 31.486 31.139 0.347 RESID 12 (V): H 7.741 7.741 7.894 -0.153 RESID 13 (E): N 120.785 120.785 119.541 1.244 RESID 13 (E): HA 3.234 3.234 3.932 -0.698 RESID 13 (E): CA 65.061 65.061 59.285 5.776 RESID 13 (E): CB 29.768 29.768 28.963 0.805 RESID 13 (E): H 7.751 7.751 7.639 0.112 RESID 14 (I): N 120.199 120.199 120.271 -0.072 RESID 14 (I): HA 3.788 3.788 3.336 0.452 RESID 14 (I): CA 58.182 58.182 63.488 -5.306 RESID 14 (I): CB 34.994 34.994 36.275 -1.281 RESID 14 (I): H 7.650 7.650 7.134 0.516 RESID 15 (W): N 120.828 120.828 117.571 3.257 RESID 15 (W): HA 4.053 4.053 4.585 -0.532 RESID 15 (W): CA 60.590 60.590 57.599 2.990 RESID 15 (W): CB 28.444 28.444 28.677 -0.233 RESID 15 (W): H 7.759 7.759 7.097 0.662 RESID 16 (K): N 119.063 119.063 122.232 -3.169 RESID 16 (K): HA 3.490 3.490 4.158 -0.668 RESID 16 (K): CA 59.969 59.969 58.209 1.760 RESID 16 (K): CB 32.178 32.178 32.038 0.140 RESID 16 (K): H 7.963 7.963 7.700 0.263 RESID 17 (I): N 120.609 120.609 119.442 1.167 RESID 17 (I): HA 3.611 3.611 3.829 -0.218 RESID 17 (I): CA 63.456 63.456 64.532 -1.076 RESID 17 (I): CB 36.298 36.298 37.478 -1.180 RESID 17 (I): H 7.630 7.630 8.451 -0.821 RESID 18 (K): N 121.687 121.687 118.946 2.741 RESID 18 (K): HA 3.583 3.583 4.011 -0.428 RESID 18 (K): CA 60.930 60.930 59.507 1.423 RESID 18 (K): CB 32.082 32.082 31.524 0.558 RESID 18 (K): H 8.297 8.297 7.783 0.514 RESID 19 (K): N 119.253 119.253 118.533 0.720 RESID 19 (K): HA 3.617 3.617 4.130 -0.513 RESID 19 (K): CA 58.985 58.985 58.579 0.406 RESID 19 (K): CB 31.859 31.859 32.361 -0.502 RESID 19 (K): H 7.685 7.685 7.700 -0.015 RESID 20 (L): N 123.001 123.001 121.468 1.533 RESID 20 (L): HA 3.825 3.825 4.075 -0.250 RESID 20 (L): CA 57.781 57.781 57.745 0.036 RESID 20 (L): CB 41.411 41.411 41.754 -0.343 RESID 20 (L): H 7.509 7.509 7.290 0.219 RESID 21 (I): N 119.392 119.392 119.528 -0.136 RESID 21 (I): HA 3.070 3.070 3.731 -0.661 RESID 21 (I): CA 66.495 66.495 63.370 3.125 RESID 21 (I): CB 38.203 38.203 37.040 1.163 RESID 21 (I): H 8.474 8.474 8.378 0.096 RESID 22 (K): N 117.524 117.524 119.237 -1.713 RESID 22 (K): HA 3.806 3.806 4.055 -0.249 RESID 22 (K): CA 58.813 58.813 59.260 -0.447 RESID 22 (K): CB 31.887 31.887 32.269 -0.382 RESID 22 (K): H 7.300 7.300 7.587 -0.287 RESID 23 (S): N 114.880 114.880 114.766 0.114 RESID 23 (S): HA 4.008 4.008 4.270 -0.262 RESID 23 (S): CA 61.106 61.106 61.235 -0.129 RESID 23 (S): CB 62.587 62.587 63.609 -1.022 RESID 23 (S): H 7.653 7.653 7.462 0.191 RESID 24 (L): N 121.607 121.607 121.980 -0.373 RESID 24 (L): HA 3.872 3.872 3.444 0.428 RESID 24 (L): CA 56.863 56.863 57.848 -0.985 RESID 24 (L): CB 41.289 41.289 41.236 0.054 RESID 24 (L): H 8.158 8.158 7.889 0.269 RESID 25 (E): N 119.392 119.392 117.657 1.735 RESID 25 (E): HA 3.881 3.881 4.153 -0.272 RESID 25 (E): CA 58.583 58.583 58.677 -0.094 RESID 25 (E): CB 29.180 29.180 29.363 -0.183 RESID 25 (E): H 8.344 8.344 7.780 0.564 RESID 26 (A): N 119.228 119.228 119.531 -0.303 RESID 26 (A): HA 4.117 4.117 4.373 -0.256 RESID 26 (A): CA 51.990 51.990 51.697 0.293 RESID 26 (A): CB 18.953 18.953 19.436 -0.483 RESID 26 (A): H 7.154 7.154 7.521 -0.367 RESID 27 (A): N 121.417 121.417 123.288 -1.871 RESID 27 (A): HA 4.070 4.070 4.241 -0.171 RESID 27 (A): CA 52.468 52.468 53.232 -0.764 RESID 27 (A): CB 19.303 19.303 19.201 0.102 RESID 27 (A): H 6.833 6.833 7.501 -0.668 RESID 28 (R): N 123.986 123.986 121.662 2.324 RESID 28 (R): HA 4.496 4.496 4.485 0.011 RESID 28 (R): CA 54.169 54.169 55.142 -0.973 RESID 28 (R): CB 32.961 32.961 32.717 0.244 RESID 28 (R): H 8.679 8.679 8.091 0.588 RESID 29 (G): N 109.466 109.466 107.981 1.485 RESID 29 (G): CA 44.389 44.389 44.949 -0.560 RESID 29 (G): H 8.091 8.091 8.229 -0.138 RESID 30 (N): N 120.048 120.048 117.215 2.833 RESID 30 (N): HA 4.655 4.655 4.591 0.064 RESID 30 (N): CA 51.629 51.629 53.104 -1.475 RESID 30 (N): CB 37.802 37.802 39.102 -1.300 RESID 30 (N): H 8.419 8.419 8.575 -0.156 RESID 31 (G): N 110.450 110.450 105.895 4.555 RESID 31 (G): CA 44.686 44.686 45.427 -0.741 RESID 31 (G): H 8.071 8.071 8.588 -0.517 RESID 32 (T): N 112.929 112.929 116.735 -3.806 RESID 32 (T): HA 4.993 4.993 4.559 0.434 RESID 32 (T): CA 59.598 59.598 60.545 -0.948 RESID 32 (T): H 7.747 7.747 7.751 -0.004 RESID 33 (S): N 115.208 115.208 115.870 -0.662 RESID 33 (S): HA 4.335 4.335 4.685 -0.350 RESID 33 (S): CA 58.067 58.067 57.180 0.887 RESID 33 (S): CB 64.572 64.572 64.296 0.276 RESID 33 (S): H 7.701 7.701 8.656 -0.955 RESID 34 (M): N 120.869 120.869 122.266 -1.397 RESID 34 (M): HA 4.666 4.666 4.846 -0.180 RESID 34 (M): CA 54.799 54.799 53.409 1.390 RESID 34 (M): CB 34.700 34.700 33.981 0.719 RESID 34 (M): H 8.679 8.679 8.366 0.313 RESID 35 (I): N 126.806 126.806 119.295 7.511 RESID 35 (I): HA 5.170 5.170 3.306 1.864 RESID 35 (I): CA 59.902 59.902 60.309 -0.406 RESID 35 (I): CB 39.673 39.673 41.775 -2.102 RESID 35 (I): H 9.562 9.562 7.960 1.602 RESID 36 (S): N 122.217 122.217 121.445 0.772 RESID 36 (S): HA 4.968 4.968 5.210 -0.242 RESID 36 (S): CA 56.602 56.602 57.323 -0.721 RESID 36 (S): CB 64.572 64.572 64.064 0.508 RESID 36 (S): H 8.422 8.422 8.192 0.230 RESID 37 (L): N 128.938 128.938 124.098 4.840 RESID 37 (L): HA 4.981 4.981 4.865 0.116 RESID 37 (L): CA 53.481 53.481 53.552 -0.071 RESID 37 (L): CB 45.376 45.376 45.397 -0.021 RESID 37 (L): H 8.916 8.916 7.768 1.148 RESID 38 (I): N 128.296 128.296 115.121 13.175 RESID 38 (I): HA 4.972 4.972 4.958 0.014 RESID 38 (I): CA 59.845 59.845 59.609 0.236 RESID 38 (I): CB 39.005 39.005 40.953 -1.948 RESID 38 (I): H 8.740 8.740 8.431 0.309 RESID 39 (I): N 125.429 125.429 123.525 1.904 RESID 39 (I): HA 4.399 4.399 4.624 -0.225 RESID 39 (I): CA 57.723 57.723 58.503 -0.780 RESID 39 (I): CB 40.661 40.661 38.252 2.409 RESID 39 (I): H 8.960 8.960 8.312 0.648 RESID 40 (P): HA 4.407 4.407 4.780 -0.373 RESID 40 (P): CA 67.182 67.182 61.604 5.578 RESID 40 (P): CB 31.372 31.372 31.064 0.308 RESID 41 (P): HA 3.821 3.821 4.339 -0.518 RESID 41 (P): CA 67.815 67.815 64.237 3.578 RESID 41 (P): CB 32.177 32.177 32.038 0.139 RESID 42 (K): N 113.683 113.683 118.413 -4.730 RESID 42 (K): HA 3.956 3.956 4.452 -0.496 RESID 42 (K): CA 56.806 56.806 56.022 0.784 RESID 42 (K): CB 30.182 30.182 32.318 -2.136 RESID 42 (K): H 8.004 8.004 8.378 -0.374 RESID 43 (D): N 121.628 121.628 118.399 3.229 RESID 43 (D): HA 4.435 4.435 4.837 -0.402 RESID 43 (D): CA 52.506 52.506 52.906 -0.400 RESID 43 (D): CB 42.215 42.215 43.595 -1.380 RESID 43 (D): H 7.290 7.290 7.497 -0.207 RESID 44 (Q): N 117.587 117.587 118.328 -0.741 RESID 44 (Q): HA 4.537 4.537 4.565 -0.028 RESID 44 (Q): CA 53.939 53.939 54.598 -0.659 RESID 44 (Q): CB 31.544 31.544 31.604 -0.060 RESID 44 (Q): H 9.610 9.610 8.362 1.248 RESID 45 (I): N 126.939 126.939 124.747 2.192 RESID 45 (I): HA 3.301 3.301 3.690 -0.389 RESID 45 (I): CA 63.284 63.284 64.356 -1.072 RESID 45 (I): CB 35.633 35.633 37.388 -1.755 RESID 45 (I): H 8.806 8.806 9.150 -0.344 RESID 46 (S): N 113.239 113.239 115.500 -2.261 RESID 46 (S): HA 3.931 3.931 4.123 -0.192 RESID 46 (S): CA 60.762 60.762 61.278 -0.516 RESID 46 (S): CB 61.464 61.464 63.139 -1.675 RESID 46 (S): H 8.476 8.476 8.406 0.070 RESID 47 (R): N 124.530 124.530 122.164 2.366 RESID 47 (R): HA 3.791 3.791 4.049 -0.258 RESID 47 (R): CA 58.927 58.927 58.830 0.097 RESID 47 (R): CB 30.583 30.583 29.572 1.012 RESID 47 (R): H 6.731 6.731 7.309 -0.578 RESID 48 (V): N 121.935 121.935 118.957 2.978 RESID 48 (V): HA 3.147 3.147 3.712 -0.565 RESID 48 (V): CA 66.208 66.208 66.397 -0.189 RESID 48 (V): CB 31.468 31.468 31.326 0.142 RESID 48 (V): H 7.257 7.257 7.656 -0.399 RESID 49 (A): N 122.345 122.345 120.324 2.021 RESID 49 (A): HA 3.882 3.882 3.987 -0.105 RESID 49 (A): CA 55.143 55.143 54.977 0.167 RESID 49 (A): CB 17.650 17.650 18.186 -0.536 RESID 49 (A): H 8.864 8.864 7.790 1.074 RESID 50 (K): N 120.376 120.376 119.547 0.829 RESID 50 (K): HA 3.903 3.903 4.138 -0.235 RESID 50 (K): CA 58.927 58.927 58.782 0.145 RESID 50 (K): CB 31.586 31.586 32.424 -0.838 RESID 50 (K): H 7.380 7.380 7.846 -0.466 RESID 51 (M): N 121.641 121.641 118.090 3.551 RESID 51 (M): HA 3.935 3.935 4.101 -0.166 RESID 51 (M): CA 58.927 58.927 58.591 0.336 RESID 51 (M): CB 30.734 30.734 31.908 -1.174 RESID 51 (M): H 7.508 7.508 7.735 -0.227 RESID 52 (L): N 120.125 120.125 120.056 0.069 RESID 52 (L): HA 3.657 3.657 4.210 -0.553 RESID 52 (L): CA 57.437 57.437 57.135 0.302 RESID 52 (L): CB 41.554 41.554 41.697 -0.143 RESID 52 (L): H 8.203 8.203 7.847 0.356 RESID 53 (A): N 123.639 123.639 122.251 1.388 RESID 53 (A): HA 3.945 3.945 3.857 0.088 RESID 53 (A): CA 54.799 54.799 55.409 -0.610 RESID 53 (A): CB 17.249 17.249 17.673 -0.424 RESID 53 (A): H 7.775 7.775 7.576 0.199 RESID 54 (D): N 123.165 123.165 118.240 4.925 RESID 54 (D): HA 4.329 4.329 4.429 -0.100 RESID 54 (D): CA 57.207 57.207 56.921 0.286 RESID 54 (D): CB 39.105 39.105 40.722 -1.617 RESID 54 (D): H 8.156 8.156 7.674 0.482 RESID 55 (E): N 122.017 122.017 119.360 2.657 RESID 55 (E): HA 3.876 3.876 4.027 -0.151 RESID 55 (E): CA 58.583 58.583 58.932 -0.349 RESID 55 (E): CB 29.019 29.019 29.390 -0.371 RESID 55 (E): H 8.221 8.221 7.601 0.620 RESID 56 (F): N 123.334 123.334 121.154 2.180 RESID 56 (F): HA 4.681 4.681 4.283 0.398 RESID 56 (F): CA 61.515 61.515 61.272 0.243 RESID 56 (F): CB 39.212 39.212 38.927 0.285 RESID 56 (F): H 8.711 8.711 8.302 0.409 RESID 57 (G): N 107.156 107.156 105.502 1.654 RESID 57 (G): CA 47.483 47.483 47.482 0.001 RESID 57 (G): H 7.985 7.985 8.012 -0.027 RESID 58 (T): N 118.940 118.940 117.390 1.550 RESID 58 (T): HA 4.062 4.062 4.170 -0.108 RESID 58 (T): CA 65.406 65.406 65.963 -0.557 RESID 58 (T): CB 68.408 68.408 68.837 -0.429 RESID 58 (T): H 7.992 7.992 7.750 0.242 RESID 59 (A): N 126.365 126.365 124.697 1.668 RESID 59 (A): HA 3.928 3.928 4.106 -0.178 RESID 59 (A): CA 53.939 53.939 54.416 -0.477 RESID 59 (A): CB 18.151 18.151 17.713 0.438 RESID 59 (A): H 8.351 8.351 7.444 0.907 RESID 60 (S): N 112.435 112.435 111.889 0.546 RESID 60 (S): HA 4.632 4.632 4.133 0.499 RESID 60 (S): CA 61.220 61.220 59.260 1.960 RESID 60 (S): CB 62.686 62.686 62.859 -0.173 RESID 60 (S): H 7.459 7.459 7.637 -0.178 RESID 61 (N): N 116.971 116.971 118.649 -1.678 RESID 61 (N): HA 4.513 4.513 4.636 -0.123 RESID 61 (N): CA 53.022 53.022 53.605 -0.583 RESID 61 (N): CB 39.005 39.005 38.813 0.192 RESID 61 (N): H 7.372 7.372 7.521 -0.149 RESID 62 (I): N 123.980 123.980 121.746 2.234 RESID 62 (I): HA 3.636 3.636 3.858 -0.222 RESID 62 (I): CA 63.428 63.428 62.505 0.923 RESID 62 (I): CB 38.430 38.430 39.012 -0.582 RESID 62 (I): H 7.461 7.461 7.328 0.133 RESID 63 (K): N 128.982 128.982 125.014 3.968 RESID 63 (K): HA 3.797 3.797 4.149 -0.352 RESID 63 (K): CA 58.698 58.698 57.807 0.891 RESID 63 (K): CB 32.706 32.706 32.556 0.150 RESID 63 (K): H 8.417 8.417 8.338 0.079 RESID 64 (S): N 114.306 114.306 118.228 -3.922 RESID 64 (S): HA 4.616 4.616 4.553 0.063 RESID 64 (S): CA 56.749 56.749 57.374 -0.625 RESID 64 (S): CB 62.962 62.962 62.724 0.239 RESID 64 (S): H 7.599 7.599 7.981 -0.382 RESID 65 (R): N 132.125 132.125 128.251 3.874 RESID 65 (R): HA 4.306 4.306 3.879 0.427 RESID 65 (R): CA 59.902 59.902 59.997 -0.095 RESID 65 (R): CB 33.098 33.098 30.025 3.073 RESID 65 (R): H 8.689 8.689 8.695 -0.006 RESID 66 (V): N 116.947 116.947 118.966 -2.019 RESID 66 (V): HA 3.551 3.551 3.563 -0.012 RESID 66 (V): CA 65.463 65.463 66.843 -1.380 RESID 66 (V): CB 31.586 31.586 31.277 0.309 RESID 66 (V): H 7.946 7.946 8.222 -0.276 RESID 67 (N): N 119.499 119.499 117.177 2.322 RESID 67 (N): HA 4.412 4.412 4.328 0.084 RESID 67 (N): CA 55.373 55.373 56.178 -0.805 RESID 67 (N): CB 38.036 38.036 38.271 -0.235 RESID 67 (N): H 7.386 7.386 7.735 -0.349 RESID 68 (R): N 122.132 122.132 121.629 0.503 RESID 68 (R): HA 3.594 3.594 3.923 -0.329 RESID 68 (R): CA 59.798 59.798 59.380 0.418 RESID 68 (R): CB 30.559 30.559 29.940 0.619 RESID 68 (R): H 8.566 8.566 7.758 0.808 RESID 69 (L): N 116.564 116.564 118.097 -1.533 RESID 69 (L): HA 3.783 3.783 4.184 -0.401 RESID 69 (L): CA 57.895 57.895 57.359 0.536 RESID 69 (L): CB 40.609 40.609 40.546 0.063 RESID 69 (L): H 8.167 8.167 8.646 -0.479 RESID 70 (S): N 116.805 116.805 114.654 2.151 RESID 70 (S): HA 4.132 4.132 4.310 -0.178 RESID 70 (S): CA 61.450 61.450 61.173 0.277 RESID 70 (S): CB 62.635 62.635 63.092 -0.457 RESID 70 (S): H 7.589 7.589 7.864 -0.275 RESID 71 (V): N 124.991 124.991 121.408 3.583 RESID 71 (V): HA 3.483 3.483 3.971 -0.488 RESID 71 (V): CA 66.839 66.839 64.445 2.394 RESID 71 (V): CB 31.649 31.649 31.872 -0.223 RESID 71 (V): H 7.934 7.934 7.821 0.113 RESID 72 (L): N 118.680 118.680 121.203 -2.523 RESID 72 (L): HA 3.721 3.721 4.270 -0.549 RESID 72 (L): CA 58.239 58.239 57.761 0.478 RESID 72 (L): CB 40.298 40.298 41.272 -0.974 RESID 72 (L): H 8.354 8.354 8.773 -0.419 RESID 73 (G): N 106.674 106.674 106.096 0.578 RESID 73 (G): CA 46.945 46.945 46.793 0.152 RESID 73 (G): H 8.052 8.052 8.015 0.037 RESID 74 (A): N 127.313 127.313 124.747 2.566 RESID 74 (A): HA 4.153 4.153 4.216 -0.063 RESID 74 (A): CA 55.373 55.373 54.102 1.271 RESID 74 (A): CB 17.806 17.806 18.546 -0.740 RESID 74 (A): H 7.784 7.784 7.506 0.278 RESID 75 (I): N 119.310 119.310 118.721 0.589 RESID 75 (I): HA 3.362 3.362 3.737 -0.375 RESID 75 (I): CA 66.610 66.610 65.520 1.090 RESID 75 (I): CB 38.424 38.424 38.345 0.079 RESID 75 (I): H 8.638 8.638 7.804 0.834 RESID 76 (T): N 116.205 116.205 112.669 3.536 RESID 76 (T): HA 4.227 4.227 3.868 0.359 RESID 76 (T): CA 66.782 66.782 66.820 -0.038 RESID 76 (T): CB 68.478 68.478 68.487 -0.009 RESID 76 (T): H 8.317 8.317 7.929 0.388 RESID 77 (S): N 118.405 118.405 117.543 0.862 RESID 77 (S): HA 4.173 4.173 4.258 -0.085 RESID 77 (S): CA 62.482 62.482 61.610 0.872 RESID 77 (S): CB 63.484 63.484 62.950 0.534 RESID 77 (S): H 7.843 7.843 7.756 0.087 RESID 78 (V): N 124.171 124.171 122.658 1.513 RESID 78 (V): HA 3.573 3.573 3.671 -0.098 RESID 78 (V): CA 66.724 66.724 66.180 0.545 RESID 78 (V): CB 30.984 30.984 31.724 -0.740 RESID 78 (V): H 8.153 8.153 7.699 0.454 RESID 79 (Q): N 120.008 120.008 118.778 1.230 RESID 79 (Q): HA 3.929 3.929 3.864 0.065 RESID 79 (Q): CA 59.386 59.386 59.728 -0.342 RESID 79 (Q): CB 28.779 28.779 28.428 0.350 RESID 79 (Q): H 8.688 8.688 8.579 0.109 RESID 80 (Q): N 116.870 116.870 116.682 0.188 RESID 80 (Q): HA 3.775 3.775 4.086 -0.311 RESID 80 (Q): CA 58.526 58.526 58.563 -0.037 RESID 80 (Q): CB 27.977 27.977 28.555 -0.578 RESID 80 (Q): H 7.850 7.850 7.752 0.098 RESID 81 (R): N 119.074 119.074 118.879 0.195 RESID 81 (R): HA 3.992 3.992 4.180 -0.188 RESID 81 (R): CA 56.634 56.634 58.096 -1.462 RESID 81 (R): CB 28.322 28.322 30.731 -2.409 RESID 81 (R): H 7.520 7.520 7.711 -0.191 RESID 82 (L): N 117.238 117.238 119.801 -2.563 RESID 82 (L): HA 3.891 3.891 4.242 -0.351 RESID 82 (L): CA 57.437 57.437 58.175 -0.738 RESID 82 (L): CB 40.810 40.810 41.147 -0.337 RESID 82 (L): H 8.189 8.189 8.594 -0.405 RESID 83 (K): N 114.899 114.899 118.850 -3.951 RESID 83 (K): HA 3.945 3.945 4.053 -0.108 RESID 83 (K): CA 57.666 57.666 58.906 -1.240 RESID 83 (K): CB 31.987 31.987 31.994 -0.007 RESID 83 (K): H 7.064 7.064 7.764 -0.700 RESID 84 (L): N 117.840 117.840 117.957 -0.117 RESID 84 (L): HA 3.873 3.873 4.005 -0.132 RESID 84 (L): CA 55.315 55.315 56.351 -1.036 RESID 84 (L): CB 40.929 40.929 42.083 -1.154 RESID 84 (L): H 7.271 7.271 7.692 -0.421 RESID 85 (Y): N 119.720 119.720 116.254 3.466 RESID 85 (Y): HA 4.255 4.255 4.565 -0.310 RESID 85 (Y): CA 58.067 58.067 56.120 1.947 RESID 85 (Y): CB 39.068 39.068 35.844 3.224 RESID 85 (Y): H 7.633 7.633 7.306 0.327 RESID 86 (N): N 119.638 119.638 119.158 0.480 RESID 86 (N): HA 4.474 4.474 4.397 0.077 RESID 86 (N): CA 53.882 53.882 55.261 -1.379 RESID 86 (N): CB 38.742 38.742 38.946 -0.204 RESID 86 (N): H 8.622 8.622 7.899 0.723 RESID 87 (K): N 116.321 116.321 119.146 -2.825 RESID 87 (K): HA 4.498 4.498 4.327 0.171 RESID 87 (K): CA 54.169 54.169 55.653 -1.484 RESID 87 (K): CB 34.673 34.673 34.044 0.629 RESID 87 (K): H 7.631 7.631 7.743 -0.112 RESID 88 (V): N 125.141 125.141 118.588 6.553 RESID 88 (V): HA 3.622 3.622 4.515 -0.893 RESID 88 (V): CA 61.966 61.966 58.517 3.449 RESID 88 (V): CB 32.288 32.288 31.825 0.463 RESID 88 (V): H 8.357 8.357 8.197 0.160 RESID 89 (P): HA 4.253 4.253 4.684 -0.431 RESID 89 (P): CA 63.340 63.340 61.341 1.999 RESID 89 (P): CB 31.554 31.554 30.815 0.739 RESID 90 (P): HA 4.500 4.500 4.228 0.272 RESID 90 (P): CA 65.979 65.979 65.096 0.883 RESID 90 (P): CB 32.188 32.188 32.035 0.153 RESID 91 (N): N 112.735 112.735 115.716 -2.981 RESID 91 (N): HA 4.655 4.655 4.551 0.104 RESID 91 (N): CA 51.875 51.875 53.346 -1.471 RESID 91 (N): CB 37.443 37.443 37.865 -0.422 RESID 91 (N): H 9.163 9.163 8.395 0.768 RESID 92 (G): N 108.893 108.893 106.361 2.532 RESID 92 (G): CA 43.441 43.441 44.755 -1.314 RESID 92 (G): H 7.898 7.898 7.142 0.756 RESID 93 (L): N 117.751 117.751 126.112 -8.361 RESID 93 (L): HA 4.324 4.324 4.248 0.076 RESID 93 (L): CA 53.767 53.767 54.447 -0.680 RESID 93 (L): CB 47.527 47.527 42.590 4.937 RESID 93 (L): H 8.508 8.508 7.649 0.859 RESID 94 (V): N 126.296 126.296 127.860 -1.564 RESID 94 (V): HA 4.350 4.350 4.707 -0.357 RESID 94 (V): CA 60.475 60.475 61.360 -0.885 RESID 94 (V): CB 32.168 32.168 32.715 -0.547 RESID 94 (V): H 8.168 8.168 7.750 0.418 RESID 95 (V): N 125.531 125.531 118.250 7.281 RESID 95 (V): HA 4.140 4.140 4.966 -0.826 RESID 95 (V): CA 60.303 60.303 60.190 0.113 RESID 95 (V): CB 35.195 35.195 34.554 0.641 RESID 95 (V): H 8.744 8.744 8.330 0.414 RESID 96 (Y): N 123.577 123.577 124.175 -0.598 RESID 96 (Y): HA 5.332 5.332 5.651 -0.319 RESID 96 (Y): CA 56.577 56.577 55.878 0.699 RESID 96 (Y): CB 40.620 40.620 40.779 -0.160 RESID 96 (Y): H 8.698 8.698 9.295 -0.597 RESID 97 (C): N 120.144 120.144 123.314 -3.170 RESID 97 (C): HA 5.548 5.548 5.767 -0.219 RESID 97 (C): CA 56.577 56.577 56.842 -0.265 RESID 97 (C): CB 31.786 31.786 30.087 1.699 RESID 97 (C): H 8.796 8.796 8.213 0.583 RESID 98 (G): N 112.534 112.534 114.829 -2.295 RESID 98 (G): CA 45.798 45.798 45.377 0.421 RESID 98 (G): H 8.776 8.776 8.312 0.464 RESID 99 (T): N 119.083 119.083 116.071 3.012 RESID 99 (T): HA 4.821 4.821 5.550 -0.729 RESID 99 (T): CA 62.294 62.294 61.703 0.591 RESID 99 (T): CB 69.781 69.781 71.948 -2.167 RESID 99 (T): H 8.168 8.168 8.338 -0.170 RESID 100 (I): N 122.250 122.250 121.459 0.791 RESID 100 (I): HA 4.577 4.577 4.662 -0.085 RESID 100 (I): CA 58.583 58.583 59.147 -0.564 RESID 100 (I): CB 40.509 40.509 40.910 -0.401 RESID 100 (I): H 8.838 8.838 8.613 0.225 RESID 101 (V): N 120.622 120.622 123.917 -3.295 RESID 101 (V): HA 4.650 4.650 4.831 -0.181 RESID 101 (V): CA 60.590 60.590 59.371 1.218 RESID 101 (V): CB 32.889 32.889 34.502 -1.613 RESID 101 (V): H 8.310 8.310 8.257 0.053 RESID 102 (T): N 118.661 118.661 121.674 -3.013 RESID 102 (T): HA 4.658 4.658 4.555 0.103 RESID 102 (T): CA 60.590 60.590 60.494 0.096 RESID 102 (T): CB 71.189 71.189 70.522 0.667 RESID 102 (T): H 8.867 8.867 8.165 0.702 RESID 103 (E): N 121.906 121.906 122.253 -0.347 RESID 103 (E): HA 3.918 3.918 4.128 -0.210 RESID 103 (E): CA 58.927 58.927 58.981 -0.054 RESID 103 (E): CB 28.930 28.930 29.471 -0.541 RESID 103 (E): H 9.243 9.243 8.798 0.445 RESID 104 (E): N 116.013 116.013 117.708 -1.695 RESID 104 (E): HA 4.174 4.174 4.153 0.021 RESID 104 (E): CA 56.233 56.233 56.137 0.096 RESID 104 (E): CB 29.467 29.467 29.209 0.258 RESID 104 (E): H 7.716 7.716 7.779 -0.063 RESID 105 (G): N 109.001 109.001 107.667 1.334 RESID 105 (G): CA 44.705 44.705 45.334 -0.629 RESID 105 (G): H 8.045 8.045 8.061 -0.016 RESID 106 (K): N 119.559 119.559 119.258 0.301 RESID 106 (K): HA 4.331 4.331 4.618 -0.287 RESID 106 (K): CA 54.455 54.455 54.541 -0.086 RESID 106 (K): CB 33.422 33.422 33.485 -0.063 RESID 106 (K): H 6.924 6.924 7.563 -0.639 RESID 107 (E): N 121.771 121.771 124.348 -2.577 RESID 107 (E): HA 4.954 4.954 4.344 0.610 RESID 107 (E): CA 55.602 55.602 56.428 -0.826 RESID 107 (E): CB 31.285 31.285 30.752 0.533 RESID 107 (E): H 8.371 8.371 8.718 -0.347 RESID 108 (K): N 125.216 125.216 121.624 3.592 RESID 108 (K): HA 4.440 4.440 4.441 -0.001 RESID 108 (K): CA 55.086 55.086 55.398 -0.312 RESID 108 (K): CB 35.915 35.915 34.670 1.245 RESID 108 (K): H 8.946 8.946 8.108 0.838 RESID 109 (K): N 125.136 125.136 128.355 -3.219 RESID 109 (K): HA 4.636 4.636 4.428 0.208 RESID 109 (K): CA 55.774 55.774 56.486 -0.712 RESID 109 (K): CB 32.800 32.800 32.835 -0.035 RESID 109 (K): H 8.548 8.548 8.578 -0.030 RESID 110 (V): N 125.626 125.626 127.884 -2.258 RESID 110 (V): HA 4.076 4.076 4.093 -0.017 RESID 110 (V): CA 61.564 61.564 62.232 -0.668 RESID 110 (V): CB 33.892 33.892 32.433 1.459 RESID 110 (V): H 8.850 8.850 9.067 -0.217 RESID 111 (N): N 126.837 126.837 126.847 -0.010 RESID 111 (N): HA 5.288 5.288 5.323 -0.035 RESID 111 (N): CA 53.309 53.309 52.536 0.773 RESID 111 (N): CB 40.469 40.469 40.381 0.088 RESID 111 (N): H 8.711 8.711 8.440 0.271 RESID 112 (I): N 125.729 125.729 123.319 2.410 RESID 112 (I): HA 4.384 4.384 4.470 -0.086 RESID 112 (I): CA 60.189 60.189 60.816 -0.626 RESID 112 (I): CB 41.852 41.852 41.854 -0.002 RESID 112 (I): H 8.931 8.931 8.601 0.330 RESID 113 (D): N 122.734 122.734 123.462 -0.728 RESID 113 (D): HA 5.790 5.790 5.835 -0.045 RESID 113 (D): CA 52.205 52.205 53.464 -1.259 RESID 113 (D): CB 43.521 43.521 43.928 -0.407 RESID 113 (D): H 8.116 8.116 8.531 -0.415 RESID 114 (F): N 116.385 116.385 118.079 -1.694 RESID 114 (F): HA 4.703 4.703 4.748 -0.045 RESID 114 (F): CA 56.462 56.462 56.969 -0.507 RESID 114 (F): CB 39.707 39.707 40.403 -0.696 RESID 114 (F): H 8.613 8.613 8.146 0.467 RESID 115 (E): N 124.642 124.642 121.177 3.465 RESID 115 (E): HA 4.793 4.793 4.631 0.162 RESID 115 (E): CA 51.703 51.703 53.138 -1.435 RESID 115 (E): CB 31.125 31.125 29.634 1.491 RESID 115 (E): H 8.591 8.591 8.506 0.085 RESID 116 (P): HA 4.583 4.583 4.286 0.297 RESID 116 (P): CA 62.351 62.351 62.504 -0.153 RESID 116 (P): CB 30.962 30.962 32.272 -1.310 RESID 117 (F): N 116.676 116.676 111.835 4.841 RESID 117 (F): HA 4.194 4.194 4.678 -0.484 RESID 117 (F): CA 58.639 58.639 57.758 0.881 RESID 117 (F): CB 38.752 38.752 40.032 -1.280 RESID 117 (F): H 7.842 7.842 8.255 -0.413 RESID 118 (K): N 118.589 118.589 119.029 -0.440 RESID 118 (K): HA 4.183 4.183 4.393 -0.210 RESID 118 (K): CA 52.334 52.334 52.561 -0.227 RESID 118 (K): CB 34.193 34.193 32.245 1.948 RESID 118 (K): H 6.889 6.889 7.180 -0.291 RESID 119 (P): HA 4.523 4.523 4.547 -0.024 RESID 119 (P): CA 62.616 62.616 62.214 0.402 RESID 119 (P): CB 32.172 32.172 32.540 -0.368 RESID 120 (I): N 121.968 121.968 122.030 -0.062 RESID 120 (I): HA 3.906 3.906 4.198 -0.292 RESID 120 (I): CA 60.418 60.418 58.461 1.957 RESID 120 (I): CB 38.805 38.805 38.269 0.536 RESID 120 (I): H 7.440 7.440 7.695 -0.255 RESID 121 (N): N 120.951 120.951 127.240 -6.289 RESID 121 (N): HA 4.632 4.632 4.370 0.262 RESID 121 (N): CA 53.882 53.882 55.228 -1.346 RESID 121 (N): CB 39.298 39.298 38.634 0.664 RESID 121 (N): H 8.112 8.112 8.764 -0.652 RESID 122 (Q): N 118.826 118.826 116.139 2.687 RESID 122 (Q): HA 4.412 4.412 4.439 -0.027 RESID 122 (Q): CA 54.398 54.398 54.973 -0.575 RESID 122 (Q): CB 31.486 31.486 31.998 -0.512 RESID 122 (Q): H 7.009 7.009 7.657 -0.648 RESID 123 (F): N 122.795 122.795 120.016 2.779 RESID 123 (F): HA 4.714 4.714 4.522 0.192 RESID 123 (F): CA 57.207 57.207 58.238 -1.031 RESID 123 (F): CB 39.718 39.718 39.008 0.710 RESID 123 (F): H 8.335 8.335 8.784 -0.449 RESID 124 (M): N 126.990 126.990 126.572 0.418 RESID 124 (M): HA 3.984 3.984 4.461 -0.477 RESID 124 (M): CA 54.799 54.799 54.377 0.422 RESID 124 (M): CB 37.330 37.330 36.307 1.023 RESID 124 (M): H 7.992 7.992 8.521 -0.529 RESID 125 (Y): N 122.216 122.216 124.878 -2.662 RESID 125 (Y): HA 4.904 4.904 4.424 0.480 RESID 125 (Y): CA 56.749 56.749 57.183 -0.434 RESID 125 (Y): CB 41.153 41.153 40.263 0.890 RESID 125 (Y): H 7.552 7.552 8.125 -0.573 RESID 126 (F): N 124.584 124.584 118.140 6.444 RESID 126 (F): HA 4.075 4.075 4.782 -0.707 RESID 126 (F): CA 56.405 56.405 55.346 1.059 RESID 126 (F): CB 44.419 44.419 40.937 3.482 RESID 126 (F): H 8.271 8.271 6.356 1.915 RESID 127 (C): N 124.011 124.011 118.837 5.174 RESID 127 (C): HA 4.796 4.796 4.693 0.103 RESID 127 (C): CA 57.840 57.840 56.932 0.908 RESID 127 (C): CB 25.931 25.931 30.771 -4.840 RESID 127 (C): H 8.442 8.442 8.781 -0.339 RESID 128 (D): N 127.486 127.486 121.631 5.855 RESID 128 (D): HA 5.006 5.006 4.656 0.350 RESID 128 (D): CA 52.506 52.506 54.552 -2.046 RESID 128 (D): CB 44.396 44.396 41.685 2.711 RESID 128 (D): H 8.907 8.907 8.387 0.520 RESID 129 (N): N 119.092 119.092 114.274 4.818 RESID 129 (N): HA 4.664 4.664 4.308 0.356 RESID 129 (N): CA 52.735 52.735 54.105 -1.370 RESID 129 (N): CB 37.902 37.902 37.208 0.694 RESID 129 (N): H 9.136 9.136 8.889 0.247 RESID 130 (K): N 114.367 114.367 113.466 0.901 RESID 130 (K): HA 4.163 4.163 4.447 -0.284 RESID 130 (K): CA 54.226 54.226 55.246 -1.020 RESID 130 (K): CB 34.092 34.092 34.441 -0.349 RESID 130 (K): H 7.115 7.115 7.118 -0.003 RESID 131 (F): N 121.117 121.117 120.023 1.094 RESID 131 (F): HA 4.515 4.515 4.479 0.036 RESID 131 (F): CA 57.150 57.150 59.299 -2.149 RESID 131 (F): CB 39.089 39.089 40.150 -1.061 RESID 131 (F): H 9.291 9.291 8.780 0.511 RESID 132 (H): N 121.897 121.897 123.656 -1.759 RESID 132 (H): HA 4.383 4.383 4.897 -0.514 RESID 132 (H): CA 56.003 56.003 55.458 0.545 RESID 132 (H): CB 28.343 28.343 30.346 -2.003 RESID 132 (H): H 9.026 9.026 8.338 0.688 RESID 133 (T): N 117.915 117.915 117.384 0.531 RESID 133 (T): HA 4.612 4.612 4.725 -0.113 RESID 133 (T): CA 61.679 61.679 61.636 0.043 RESID 133 (T): CB 73.856 73.856 70.814 3.042 RESID 133 (T): H 8.700 8.700 8.480 0.220 RESID 134 (E): N 129.072 129.072 128.361 0.711 RESID 134 (E): HA 3.979 3.979 4.221 -0.242 RESID 134 (E): CA 60.533 60.533 58.984 1.549 RESID 134 (E): CB 27.503 27.503 29.869 -2.366 RESID 134 (E): H 10.805 10.805 8.789 2.016 RESID 135 (A): N 122.099 122.099 122.305 -0.206 RESID 135 (A): HA 4.071 4.071 4.046 0.025 RESID 135 (A): CA 54.513 54.513 55.182 -0.669 RESID 135 (A): CB 18.761 18.761 17.694 1.067 RESID 135 (A): H 8.590 8.590 8.681 -0.091 RESID 136 (L): N 116.720 116.720 117.948 -1.228 RESID 136 (L): HA 4.054 4.054 4.032 0.022 RESID 136 (L): CA 56.577 56.577 58.004 -1.427 RESID 136 (L): CB 41.311 41.311 41.481 -0.170 RESID 136 (L): H 7.471 7.471 7.795 -0.324 RESID 137 (T): N 117.177 117.177 113.137 4.040 RESID 137 (T): HA 4.005 4.005 4.071 -0.066 RESID 137 (T): CA 66.610 66.610 65.359 1.251 RESID 137 (T): CB 67.980 67.980 68.808 -0.828 RESID 137 (T): H 8.044 8.044 7.598 0.446 RESID 138 (A): N 124.719 124.719 124.305 0.414 RESID 138 (A): HA 4.001 4.001 4.177 -0.176 RESID 138 (A): CA 54.914 54.914 54.624 0.290 RESID 138 (A): CB 17.497 17.497 18.951 -1.454 RESID 138 (A): H 7.695 7.695 8.154 -0.459 RESID 139 (L): N 120.059 120.059 120.911 -0.852 RESID 139 (L): HA 3.999 3.999 4.003 -0.004 RESID 139 (L): CA 57.494 57.494 58.023 -0.529 RESID 139 (L): CB 41.812 41.812 40.698 1.114 RESID 139 (L): H 7.345 7.345 8.377 -1.032 RESID 140 (L): N 117.771 117.771 118.718 -0.947 RESID 140 (L): HA 3.957 3.957 4.018 -0.061 RESID 140 (L): CA 56.978 56.978 58.621 -1.643 RESID 140 (L): CB 41.239 41.239 40.926 0.313 RESID 140 (L): H 7.748 7.748 7.822 -0.074 RESID 141 (S): N 114.778 114.778 112.163 2.615 RESID 141 (S): HA 4.107 4.107 4.201 -0.094 RESID 141 (S): CA 60.647 60.647 60.826 -0.179 RESID 141 (S): CB 62.650 62.650 62.951 -0.301 RESID 141 (S): H 7.807 7.807 7.588 0.219 RESID 142 (D): N 121.827 121.827 122.642 -0.815 RESID 142 (D): HA 4.358 4.358 4.542 -0.184 RESID 142 (D): CA 56.061 56.061 56.401 -0.340 RESID 142 (D): CB 40.609 40.609 41.199 -0.590 RESID 142 (D): H 7.878 7.878 8.257 -0.379 RESID 143 (L): N 120.220 120.220 119.497 0.723 RESID 143 (L): HA 3.972 3.972 4.104 -0.132 RESID 143 (L): CA 56.462 56.462 56.328 0.134 RESID 143 (L): CB 42.214 42.214 42.508 -0.294 RESID 143 (L): H 7.846 7.846 8.276 -0.430 N HA C CA CB H RESID 3 (D): -2.981 -0.077 ----- -0.386 -2.346 -0.473 RESID 4 (D): -1.613 -0.670 ----- -0.183 -1.024 -0.204 RESID 5 (P): ----- -0.124 ----- -1.213 -0.515 ----- RESID 6 (S): 0.485 0.011 ----- -1.864 0.642 -0.130 RESID 7 (A): 1.910 -0.191 ----- -0.683 0.562 -0.119 RESID 8 (A): 0.556 -0.240 ----- -1.395 -0.012 -0.381 RESID 9 (D): 1.445 -0.124 ----- -2.546 -0.045 0.035 RESID 10 (R): 1.574 -0.462 ----- -1.267 -0.699 -0.048 RESID 11 (N): 0.590 -0.147 ----- -0.838 -0.499 0.350 RESID 12 (V): 1.296 0.921 ----- -0.551 0.347 -0.153 RESID 13 (E): 1.244 -0.698 ----- 5.776 0.805 0.112 RESID 14 (I): -0.072 0.452 ----- -5.306 -1.281 0.516 RESID 15 (W): 3.257 -0.532 ----- 2.990 -0.233 0.662 RESID 16 (K): -3.169 -0.668 ----- 1.760 0.140 0.263 RESID 17 (I): 1.167 -0.218 ----- -1.076 -1.180 -0.821 RESID 18 (K): 2.741 -0.428 ----- 1.423 0.558 0.514 RESID 19 (K): 0.720 -0.513 ----- 0.406 -0.502 -0.015 RESID 20 (L): 1.533 -0.250 ----- 0.036 -0.343 0.219 RESID 21 (I): -0.136 -0.661 ----- 3.125 1.163 0.096 RESID 22 (K): -1.713 -0.249 ----- -0.447 -0.382 -0.287 RESID 23 (S): 0.114 -0.262 ----- -0.129 -1.022 0.191 RESID 24 (L): -0.373 0.428 ----- -0.985 0.054 0.269 RESID 25 (E): 1.735 -0.272 ----- -0.094 -0.183 0.564 RESID 26 (A): -0.303 -0.256 ----- 0.293 -0.483 -0.367 RESID 27 (A): -1.871 -0.171 ----- -0.764 0.102 -0.668 RESID 28 (R): 2.324 0.011 ----- -0.973 0.244 0.588 RESID 29 (G): 1.485 ----- ----- -0.560 ----- -0.138 RESID 30 (N): 2.833 0.064 ----- -1.475 -1.300 -0.156 RESID 31 (G): 4.555 ----- ----- -0.741 ----- -0.517 RESID 32 (T): -3.806 0.434 ----- -0.948 ----- -0.004 RESID 33 (S): -0.662 -0.350 ----- 0.887 0.276 -0.955 RESID 34 (M): -1.397 -0.180 ----- 1.390 0.719 0.313 RESID 35 (I): 7.511 1.864 ----- -0.406 -2.102 1.602 RESID 36 (S): 0.772 -0.242 ----- -0.721 0.508 0.230 RESID 37 (L): 4.840 0.116 ----- -0.071 -0.021 1.148 RESID 38 (I): 13.175 0.014 ----- 0.236 -1.948 0.309 RESID 39 (I): 1.904 -0.225 ----- -0.780 2.409 0.648 RESID 40 (P): ----- -0.373 ----- 5.578 0.308 ----- RESID 41 (P): ----- -0.518 ----- 3.578 0.139 ----- RESID 42 (K): -4.730 -0.496 ----- 0.784 -2.136 -0.374 RESID 43 (D): 3.229 -0.402 ----- -0.400 -1.380 -0.207 RESID 44 (Q): -0.741 -0.028 ----- -0.659 -0.060 1.248 RESID 45 (I): 2.192 -0.389 ----- -1.072 -1.755 -0.344 RESID 46 (S): -2.261 -0.192 ----- -0.516 -1.675 0.070 RESID 47 (R): 2.366 -0.258 ----- 0.097 1.012 -0.578 RESID 48 (V): 2.978 -0.565 ----- -0.189 0.142 -0.399 RESID 49 (A): 2.021 -0.105 ----- 0.167 -0.536 1.074 RESID 50 (K): 0.829 -0.235 ----- 0.145 -0.838 -0.466 RESID 51 (M): 3.551 -0.166 ----- 0.336 -1.174 -0.227 RESID 52 (L): 0.069 -0.553 ----- 0.302 -0.143 0.356 RESID 53 (A): 1.388 0.088 ----- -0.610 -0.424 0.199 RESID 54 (D): 4.925 -0.100 ----- 0.286 -1.617 0.482 RESID 55 (E): 2.657 -0.151 ----- -0.349 -0.371 0.620 RESID 56 (F): 2.180 0.398 ----- 0.243 0.285 0.409 RESID 57 (G): 1.654 ----- ----- 0.001 ----- -0.027 RESID 58 (T): 1.550 -0.108 ----- -0.557 -0.429 0.242 RESID 59 (A): 1.668 -0.178 ----- -0.477 0.438 0.907 RESID 60 (S): 0.546 0.499 ----- 1.960 -0.173 -0.178 RESID 61 (N): -1.678 -0.123 ----- -0.583 0.192 -0.149 RESID 62 (I): 2.234 -0.222 ----- 0.923 -0.582 0.133 RESID 63 (K): 3.968 -0.352 ----- 0.891 0.150 0.079 RESID 64 (S): -3.922 0.063 ----- -0.625 0.239 -0.382 RESID 65 (R): 3.874 0.427 ----- -0.095 3.073 -0.006 RESID 66 (V): -2.019 -0.012 ----- -1.380 0.309 -0.276 RESID 67 (N): 2.322 0.084 ----- -0.805 -0.235 -0.349 RESID 68 (R): 0.503 -0.329 ----- 0.418 0.619 0.808 RESID 69 (L): -1.533 -0.401 ----- 0.536 0.063 -0.479 RESID 70 (S): 2.151 -0.178 ----- 0.277 -0.457 -0.275 RESID 71 (V): 3.583 -0.488 ----- 2.394 -0.223 0.113 RESID 72 (L): -2.523 -0.549 ----- 0.478 -0.974 -0.419 RESID 73 (G): 0.578 ----- ----- 0.152 ----- 0.037 RESID 74 (A): 2.566 -0.063 ----- 1.271 -0.740 0.278 RESID 75 (I): 0.589 -0.375 ----- 1.090 0.079 0.834 RESID 76 (T): 3.536 0.359 ----- -0.038 -0.009 0.388 RESID 77 (S): 0.862 -0.085 ----- 0.872 0.534 0.087 RESID 78 (V): 1.513 -0.098 ----- 0.545 -0.740 0.454 RESID 79 (Q): 1.230 0.065 ----- -0.342 0.350 0.109 RESID 80 (Q): 0.188 -0.311 ----- -0.037 -0.578 0.098 RESID 81 (R): 0.195 -0.188 ----- -1.462 -2.409 -0.191 RESID 82 (L): -2.563 -0.351 ----- -0.738 -0.337 -0.405 RESID 83 (K): -3.951 -0.108 ----- -1.240 -0.007 -0.700 RESID 84 (L): -0.117 -0.132 ----- -1.036 -1.154 -0.421 RESID 85 (Y): 3.466 -0.310 ----- 1.947 3.224 0.327 RESID 86 (N): 0.480 0.077 ----- -1.379 -0.204 0.723 RESID 87 (K): -2.825 0.171 ----- -1.484 0.629 -0.112 RESID 88 (V): 6.553 -0.893 ----- 3.449 0.463 0.160 RESID 89 (P): ----- -0.431 ----- 1.999 0.739 ----- RESID 90 (P): ----- 0.272 ----- 0.883 0.153 ----- RESID 91 (N): -2.981 0.104 ----- -1.471 -0.422 0.768 RESID 92 (G): 2.532 ----- ----- -1.314 ----- 0.756 RESID 93 (L): -8.361 0.076 ----- -0.680 4.937 0.859 RESID 94 (V): -1.564 -0.357 ----- -0.885 -0.547 0.418 RESID 95 (V): 7.281 -0.826 ----- 0.113 0.641 0.414 RESID 96 (Y): -0.598 -0.319 ----- 0.699 -0.160 -0.597 RESID 97 (C): -3.170 -0.219 ----- -0.265 1.699 0.583 RESID 98 (G): -2.295 ----- ----- 0.421 ----- 0.464 RESID 99 (T): 3.012 -0.729 ----- 0.591 -2.167 -0.170 RESID 100 (I): 0.791 -0.085 ----- -0.564 -0.401 0.225 RESID 101 (V): -3.295 -0.181 ----- 1.218 -1.613 0.053 RESID 102 (T): -3.013 0.103 ----- 0.096 0.667 0.702 RESID 103 (E): -0.347 -0.210 ----- -0.054 -0.541 0.445 RESID 104 (E): -1.695 0.021 ----- 0.096 0.258 -0.063 RESID 105 (G): 1.334 ----- ----- -0.629 ----- -0.016 RESID 106 (K): 0.301 -0.287 ----- -0.086 -0.063 -0.639 RESID 107 (E): -2.577 0.610 ----- -0.826 0.533 -0.347 RESID 108 (K): 3.592 -0.001 ----- -0.312 1.245 0.838 RESID 109 (K): -3.219 0.208 ----- -0.712 -0.035 -0.030 RESID 110 (V): -2.258 -0.017 ----- -0.668 1.459 -0.217 RESID 111 (N): -0.010 -0.035 ----- 0.773 0.088 0.271 RESID 112 (I): 2.410 -0.086 ----- -0.626 -0.002 0.330 RESID 113 (D): -0.728 -0.045 ----- -1.259 -0.407 -0.415 RESID 114 (F): -1.694 -0.045 ----- -0.507 -0.696 0.467 RESID 115 (E): 3.465 0.162 ----- -1.435 1.491 0.085 RESID 116 (P): ----- 0.297 ----- -0.153 -1.310 ----- RESID 117 (F): 4.841 -0.484 ----- 0.881 -1.280 -0.413 RESID 118 (K): -0.440 -0.210 ----- -0.227 1.948 -0.291 RESID 119 (P): ----- -0.024 ----- 0.402 -0.368 ----- RESID 120 (I): -0.062 -0.292 ----- 1.957 0.536 -0.255 RESID 121 (N): -6.289 0.262 ----- -1.346 0.664 -0.652 RESID 122 (Q): 2.687 -0.027 ----- -0.575 -0.512 -0.648 RESID 123 (F): 2.779 0.192 ----- -1.031 0.710 -0.449 RESID 124 (M): 0.418 -0.477 ----- 0.422 1.023 -0.529 RESID 125 (Y): -2.662 0.480 ----- -0.434 0.890 -0.573 RESID 126 (F): 6.444 -0.707 ----- 1.059 3.482 1.915 RESID 127 (C): 5.174 0.103 ----- 0.908 -4.840 -0.339 RESID 128 (D): 5.855 0.350 ----- -2.046 2.711 0.520 RESID 129 (N): 4.818 0.356 ----- -1.370 0.694 0.247 RESID 130 (K): 0.901 -0.284 ----- -1.020 -0.349 -0.003 RESID 131 (F): 1.094 0.036 ----- -2.149 -1.061 0.511 RESID 132 (H): -1.759 -0.514 ----- 0.545 -2.003 0.688 RESID 133 (T): 0.531 -0.113 ----- 0.043 3.042 0.220 RESID 134 (E): 0.711 -0.242 ----- 1.549 -2.366 2.016 RESID 135 (A): -0.206 0.025 ----- -0.669 1.067 -0.091 RESID 136 (L): -1.228 0.022 ----- -1.427 -0.170 -0.324 RESID 137 (T): 4.040 -0.066 ----- 1.251 -0.828 0.446 RESID 138 (A): 0.414 -0.176 ----- 0.290 -1.454 -0.459 RESID 139 (L): -0.852 -0.004 ----- -0.529 1.114 -1.032 RESID 140 (L): -0.947 -0.061 ----- -1.643 0.313 -0.074 RESID 141 (S): 2.615 -0.094 ----- -0.179 -0.301 0.219 RESID 142 (D): -0.815 -0.184 ----- -0.340 -0.590 -0.379 RESID 143 (L): 0.723 -0.132 ----- 0.134 -0.294 -0.430 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 135 Average Difference: -0.750 +/- 2.885 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 149 Average Difference: 0.109 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 142 Average Difference: 0.047 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 133 Average Difference: 0.071 +/- 1.251 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 135 Average Difference: -0.084 +/- 0.527 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 121.782 4.182 RESID 2 (A): HA 4.612 4.612 4.027 0.585 RESID 2 (A): CA 52.292 52.292 52.541 -0.249 RESID 2 (A): H 8.065 8.065 8.577 -0.512 RESID 3 (D): N 119.188 119.188 119.500 -0.312 RESID 3 (D): HA 4.610 4.610 4.759 -0.149 RESID 3 (D): CA 53.882 53.882 53.336 0.546 RESID 3 (D): CB 40.810 40.810 41.411 -0.601 RESID 3 (D): H 8.203 8.203 8.167 0.036 RESID 4 (D): N 121.607 121.607 120.768 0.839 RESID 4 (D): HA 4.372 4.372 4.729 -0.357 RESID 4 (D): CA 51.761 51.761 52.927 -1.166 RESID 4 (D): CB 40.910 40.910 41.575 -0.665 RESID 4 (D): H 7.954 7.954 8.048 -0.094 RESID 5 (P): HA 4.252 4.252 4.400 -0.148 RESID 5 (P): CA 63.368 63.368 64.378 -1.010 RESID 5 (P): CB 31.859 31.859 32.013 -0.154 RESID 6 (S): N 115.864 115.864 112.642 3.222 RESID 6 (S): HA 4.252 4.252 4.521 -0.269 RESID 6 (S): CA 58.870 58.870 58.252 0.618 RESID 6 (S): CB 63.368 63.368 61.764 1.604 RESID 6 (S): H 8.310 8.310 8.151 0.159 RESID 7 (A): N 125.955 125.955 124.674 1.281 RESID 7 (A): HA 3.999 3.999 4.140 -0.141 RESID 7 (A): CA 53.309 53.309 54.390 -1.081 RESID 7 (A): CB 18.551 18.551 18.191 0.360 RESID 7 (A): H 7.854 7.854 7.565 0.289 RESID 8 (A): N 122.354 122.354 120.913 1.441 RESID 8 (A): HA 3.797 3.797 3.992 -0.195 RESID 8 (A): CA 53.595 53.595 55.078 -1.482 RESID 8 (A): CB 18.452 18.452 18.315 0.137 RESID 8 (A): H 7.910 7.910 8.190 -0.280 RESID 9 (D): N 119.431 119.431 118.099 1.332 RESID 9 (D): HA 4.319 4.319 4.387 -0.068 RESID 9 (D): CA 55.143 55.143 57.055 -1.912 RESID 9 (D): CB 40.623 40.623 40.306 0.317 RESID 9 (D): H 7.970 7.970 7.931 0.039 RESID 10 (R): N 122.263 122.263 120.476 1.787 RESID 10 (R): HA 3.836 3.836 4.291 -0.455 RESID 10 (R): CA 57.781 57.781 58.826 -1.045 RESID 10 (R): CB 29.881 29.881 30.206 -0.325 RESID 10 (R): H 8.036 8.036 7.899 0.137 RESID 11 (N): N 118.325 118.325 117.292 1.033 RESID 11 (N): HA 4.303 4.303 4.457 -0.154 RESID 11 (N): CA 55.143 55.143 55.953 -0.810 RESID 11 (N): CB 37.802 37.802 38.563 -0.762 RESID 11 (N): H 8.077 8.077 7.719 0.358 RESID 12 (V): N 122.103 122.103 121.501 0.602 RESID 12 (V): HA 3.615 3.615 2.607 1.008 RESID 12 (V): CA 65.621 65.621 66.450 -0.829 RESID 12 (V): CB 31.486 31.486 31.522 -0.036 RESID 12 (V): H 7.741 7.741 7.703 0.038 RESID 13 (E): N 120.785 120.785 119.449 1.336 RESID 13 (E): HA 3.234 3.234 3.850 -0.616 RESID 13 (E): CA 65.061 65.061 59.383 5.678 RESID 13 (E): CB 29.768 29.768 28.863 0.905 RESID 13 (E): H 7.751 7.751 7.927 -0.176 RESID 14 (I): N 120.199 120.199 120.262 -0.063 RESID 14 (I): HA 3.788 3.788 3.572 0.216 RESID 14 (I): CA 58.182 58.182 63.577 -5.395 RESID 14 (I): CB 34.994 34.994 36.350 -1.356 RESID 14 (I): H 7.650 7.650 7.162 0.488 RESID 15 (W): N 120.828 120.828 117.668 3.160 RESID 15 (W): HA 4.053 4.053 4.621 -0.568 RESID 15 (W): CA 60.590 60.590 57.569 3.021 RESID 15 (W): CB 28.444 28.444 28.689 -0.245 RESID 15 (W): H 7.759 7.759 7.153 0.606 RESID 16 (K): N 119.063 119.063 122.321 -3.258 RESID 16 (K): HA 3.490 3.490 4.163 -0.673 RESID 16 (K): CA 59.969 59.969 58.143 1.826 RESID 16 (K): CB 32.178 32.178 32.028 0.150 RESID 16 (K): H 7.963 7.963 7.729 0.234 RESID 17 (I): N 120.609 120.609 119.410 1.199 RESID 17 (I): HA 3.611 3.611 3.805 -0.194 RESID 17 (I): CA 63.456 63.456 64.547 -1.091 RESID 17 (I): CB 36.298 36.298 37.448 -1.150 RESID 17 (I): H 7.630 7.630 8.454 -0.824 RESID 18 (K): N 121.687 121.687 118.833 2.854 RESID 18 (K): HA 3.583 3.583 4.013 -0.430 RESID 18 (K): CA 60.930 60.930 59.512 1.418 RESID 18 (K): CB 32.082 32.082 31.555 0.527 RESID 18 (K): H 8.297 8.297 7.793 0.504 RESID 19 (K): N 119.253 119.253 118.659 0.594 RESID 19 (K): HA 3.617 3.617 4.135 -0.518 RESID 19 (K): CA 58.985 58.985 58.626 0.359 RESID 19 (K): CB 31.859 31.859 32.328 -0.469 RESID 19 (K): H 7.685 7.685 7.710 -0.025 RESID 20 (L): N 123.001 123.001 121.440 1.561 RESID 20 (L): HA 3.825 3.825 4.073 -0.248 RESID 20 (L): CA 57.781 57.781 57.659 0.122 RESID 20 (L): CB 41.411 41.411 41.760 -0.349 RESID 20 (L): H 7.509 7.509 7.212 0.297 RESID 21 (I): N 119.392 119.392 119.743 -0.351 RESID 21 (I): HA 3.070 3.070 3.775 -0.705 RESID 21 (I): CA 66.495 66.495 63.501 2.994 RESID 21 (I): CB 38.203 38.203 37.047 1.156 RESID 21 (I): H 8.474 8.474 8.212 0.262 RESID 22 (K): N 117.524 117.524 119.196 -1.672 RESID 22 (K): HA 3.806 3.806 4.096 -0.290 RESID 22 (K): CA 58.813 58.813 58.704 0.109 RESID 22 (K): CB 31.887 31.887 32.085 -0.198 RESID 22 (K): H 7.300 7.300 7.575 -0.275 RESID 23 (S): N 114.880 114.880 115.369 -0.489 RESID 23 (S): HA 4.008 4.008 4.304 -0.296 RESID 23 (S): CA 61.106 61.106 60.780 0.326 RESID 23 (S): CB 62.587 62.587 63.701 -1.114 RESID 23 (S): H 7.653 7.653 7.511 0.142 RESID 24 (L): N 121.607 121.607 122.294 -0.687 RESID 24 (L): HA 3.872 3.872 3.330 0.542 RESID 24 (L): CA 56.863 56.863 57.678 -0.815 RESID 24 (L): CB 41.289 41.289 41.287 0.002 RESID 24 (L): H 8.158 8.158 7.789 0.369 RESID 25 (E): N 119.392 119.392 117.379 2.013 RESID 25 (E): HA 3.881 3.881 4.207 -0.326 RESID 25 (E): CA 58.583 58.583 58.608 -0.025 RESID 25 (E): CB 29.180 29.180 29.354 -0.174 RESID 25 (E): H 8.344 8.344 7.786 0.558 RESID 26 (A): N 119.228 119.228 120.452 -1.224 RESID 26 (A): HA 4.117 4.117 4.372 -0.255 RESID 26 (A): CA 51.990 51.990 51.815 0.175 RESID 26 (A): CB 18.953 18.953 19.728 -0.775 RESID 26 (A): H 7.154 7.154 7.552 -0.398 RESID 27 (A): N 121.417 121.417 122.490 -1.073 RESID 27 (A): HA 4.070 4.070 4.479 -0.409 RESID 27 (A): CA 52.468 52.468 52.572 -0.104 RESID 27 (A): CB 19.303 19.303 19.407 -0.104 RESID 27 (A): H 6.833 6.833 7.518 -0.685 RESID 28 (R): N 123.986 123.986 122.792 1.194 RESID 28 (R): HA 4.496 4.496 4.632 -0.136 RESID 28 (R): CA 54.169 54.169 54.818 -0.649 RESID 28 (R): CB 32.961 32.961 32.572 0.389 RESID 28 (R): H 8.679 8.679 8.225 0.454 RESID 29 (G): N 109.466 109.466 108.632 0.834 RESID 29 (G): CA 44.389 44.389 44.536 -0.147 RESID 29 (G): H 8.091 8.091 8.272 -0.181 RESID 30 (N): N 120.048 120.048 115.552 4.496 RESID 30 (N): HA 4.655 4.655 4.625 0.030 RESID 30 (N): CA 51.629 51.629 52.992 -1.363 RESID 30 (N): CB 37.802 37.802 39.106 -1.304 RESID 30 (N): H 8.419 8.419 8.431 -0.012 RESID 31 (G): N 110.450 110.450 105.668 4.782 RESID 31 (G): CA 44.686 44.686 45.659 -0.973 RESID 31 (G): H 8.071 8.071 8.574 -0.503 RESID 32 (T): N 112.929 112.929 116.458 -3.529 RESID 32 (T): HA 4.993 4.993 4.564 0.429 RESID 32 (T): CA 59.598 59.598 60.123 -0.525 RESID 32 (T): H 7.747 7.747 7.709 0.038 RESID 33 (S): N 115.208 115.208 115.961 -0.753 RESID 33 (S): HA 4.335 4.335 4.762 -0.427 RESID 33 (S): CA 58.067 58.067 57.657 0.410 RESID 33 (S): CB 64.572 64.572 64.931 -0.359 RESID 33 (S): H 7.701 7.701 8.346 -0.645 RESID 34 (M): N 120.869 120.869 122.860 -1.991 RESID 34 (M): HA 4.666 4.666 4.689 -0.023 RESID 34 (M): CA 54.799 54.799 54.776 0.023 RESID 34 (M): CB 34.700 34.700 34.060 0.640 RESID 34 (M): H 8.679 8.679 8.314 0.365 RESID 35 (I): N 126.806 126.806 122.175 4.631 RESID 35 (I): HA 5.170 5.170 3.232 1.938 RESID 35 (I): CA 59.902 59.902 59.962 -0.060 RESID 35 (I): CB 39.673 39.673 40.280 -0.607 RESID 35 (I): H 9.562 9.562 8.329 1.233 RESID 36 (S): N 122.217 122.217 122.763 -0.546 RESID 36 (S): HA 4.968 4.968 5.075 -0.107 RESID 36 (S): CA 56.602 56.602 57.336 -0.734 RESID 36 (S): CB 64.572 64.572 64.421 0.151 RESID 36 (S): H 8.422 8.422 8.066 0.356 RESID 37 (L): N 128.938 128.938 124.374 4.564 RESID 37 (L): HA 4.981 4.981 4.897 0.084 RESID 37 (L): CA 53.481 53.481 53.293 0.188 RESID 37 (L): CB 45.376 45.376 46.204 -0.828 RESID 37 (L): H 8.916 8.916 7.549 1.367 RESID 38 (I): N 128.296 128.296 115.221 13.075 RESID 38 (I): HA 4.972 4.972 4.960 0.012 RESID 38 (I): CA 59.845 59.845 59.546 0.299 RESID 38 (I): CB 39.005 39.005 41.215 -2.210 RESID 38 (I): H 8.740 8.740 8.381 0.359 RESID 39 (I): N 125.429 125.429 123.491 1.938 RESID 39 (I): HA 4.399 4.399 4.586 -0.187 RESID 39 (I): CA 57.723 57.723 58.646 -0.923 RESID 39 (I): CB 40.661 40.661 38.212 2.449 RESID 39 (I): H 8.960 8.960 8.216 0.744 RESID 40 (P): HA 4.407 4.407 4.785 -0.378 RESID 40 (P): CA 67.182 67.182 61.487 5.695 RESID 40 (P): CB 31.372 31.372 31.162 0.210 RESID 41 (P): HA 3.821 3.821 4.382 -0.561 RESID 41 (P): CA 67.815 67.815 64.335 3.480 RESID 41 (P): CB 32.177 32.177 31.772 0.405 RESID 42 (K): N 113.683 113.683 117.444 -3.761 RESID 42 (K): HA 3.956 3.956 4.384 -0.428 RESID 42 (K): CA 56.806 56.806 56.359 0.447 RESID 42 (K): CB 30.182 30.182 32.374 -2.192 RESID 42 (K): H 8.004 8.004 8.289 -0.285 RESID 43 (D): N 121.628 121.628 117.928 3.700 RESID 43 (D): HA 4.435 4.435 4.757 -0.322 RESID 43 (D): CA 52.506 52.506 53.167 -0.661 RESID 43 (D): CB 42.215 42.215 43.724 -1.508 RESID 43 (D): H 7.290 7.290 7.491 -0.201 RESID 44 (Q): N 117.587 117.587 117.731 -0.144 RESID 44 (Q): HA 4.537 4.537 4.627 -0.090 RESID 44 (Q): CA 53.939 53.939 54.299 -0.360 RESID 44 (Q): CB 31.544 31.544 31.899 -0.355 RESID 44 (Q): H 9.610 9.610 8.386 1.224 RESID 45 (I): N 126.939 126.939 121.585 5.354 RESID 45 (I): HA 3.301 3.301 3.699 -0.398 RESID 45 (I): CA 63.284 63.284 63.749 -0.465 RESID 45 (I): CB 35.633 35.633 37.251 -1.618 RESID 45 (I): H 8.806 8.806 8.817 -0.011 RESID 46 (S): N 113.239 113.239 114.590 -1.351 RESID 46 (S): HA 3.931 3.931 4.336 -0.405 RESID 46 (S): CA 60.762 60.762 61.464 -0.702 RESID 46 (S): CB 61.464 61.464 62.922 -1.458 RESID 46 (S): H 8.476 8.476 8.330 0.146 RESID 47 (R): N 124.530 124.530 121.820 2.710 RESID 47 (R): HA 3.791 3.791 4.011 -0.220 RESID 47 (R): CA 58.927 58.927 59.058 -0.131 RESID 47 (R): CB 30.583 30.583 29.806 0.777 RESID 47 (R): H 6.731 6.731 7.669 -0.938 RESID 48 (V): N 121.935 121.935 119.038 2.897 RESID 48 (V): HA 3.147 3.147 3.734 -0.587 RESID 48 (V): CA 66.208 66.208 66.560 -0.352 RESID 48 (V): CB 31.468 31.468 31.058 0.410 RESID 48 (V): H 7.257 7.257 7.614 -0.357 RESID 49 (A): N 122.345 122.345 120.017 2.328 RESID 49 (A): HA 3.882 3.882 4.013 -0.131 RESID 49 (A): CA 55.143 55.143 54.857 0.286 RESID 49 (A): CB 17.650 17.650 18.219 -0.569 RESID 49 (A): H 8.864 8.864 7.752 1.112 RESID 50 (K): N 120.376 120.376 119.693 0.683 RESID 50 (K): HA 3.903 3.903 4.131 -0.228 RESID 50 (K): CA 58.927 58.927 58.642 0.285 RESID 50 (K): CB 31.586 31.586 32.385 -0.799 RESID 50 (K): H 7.380 7.380 7.829 -0.449 RESID 51 (M): N 121.641 121.641 118.078 3.563 RESID 51 (M): HA 3.935 3.935 4.172 -0.237 RESID 51 (M): CA 58.927 58.927 58.631 0.296 RESID 51 (M): CB 30.734 30.734 32.063 -1.329 RESID 51 (M): H 7.508 7.508 8.053 -0.545 RESID 52 (L): N 120.125 120.125 120.287 -0.162 RESID 52 (L): HA 3.657 3.657 4.214 -0.557 RESID 52 (L): CA 57.437 57.437 57.028 0.409 RESID 52 (L): CB 41.554 41.554 41.865 -0.311 RESID 52 (L): H 8.203 8.203 7.772 0.431 RESID 53 (A): N 123.639 123.639 121.925 1.714 RESID 53 (A): HA 3.945 3.945 3.859 0.086 RESID 53 (A): CA 54.799 54.799 55.355 -0.556 RESID 53 (A): CB 17.249 17.249 17.892 -0.642 RESID 53 (A): H 7.775 7.775 7.638 0.137 RESID 54 (D): N 123.165 123.165 118.058 5.107 RESID 54 (D): HA 4.329 4.329 4.363 -0.034 RESID 54 (D): CA 57.207 57.207 57.448 -0.241 RESID 54 (D): CB 39.105 39.105 40.898 -1.792 RESID 54 (D): H 8.156 8.156 7.676 0.480 RESID 55 (E): N 122.017 122.017 119.429 2.588 RESID 55 (E): HA 3.876 3.876 4.034 -0.158 RESID 55 (E): CA 58.583 58.583 59.041 -0.458 RESID 55 (E): CB 29.019 29.019 29.477 -0.458 RESID 55 (E): H 8.221 8.221 7.614 0.607 RESID 56 (F): N 123.334 123.334 121.525 1.809 RESID 56 (F): HA 4.681 4.681 4.229 0.452 RESID 56 (F): CA 61.515 61.515 61.376 0.140 RESID 56 (F): CB 39.212 39.212 38.856 0.356 RESID 56 (F): H 8.711 8.711 8.072 0.639 RESID 57 (G): N 107.156 107.156 105.875 1.281 RESID 57 (G): CA 47.483 47.483 47.306 0.177 RESID 57 (G): H 7.985 7.985 8.034 -0.049 RESID 58 (T): N 118.940 118.940 117.302 1.638 RESID 58 (T): HA 4.062 4.062 4.272 -0.210 RESID 58 (T): CA 65.406 65.406 64.933 0.473 RESID 58 (T): CB 68.408 68.408 69.127 -0.719 RESID 58 (T): H 7.992 7.992 7.768 0.224 RESID 59 (A): N 126.365 126.365 124.985 1.380 RESID 59 (A): HA 3.928 3.928 4.102 -0.174 RESID 59 (A): CA 53.939 53.939 54.486 -0.547 RESID 59 (A): CB 18.151 18.151 17.779 0.372 RESID 59 (A): H 8.351 8.351 7.799 0.552 RESID 60 (S): N 112.435 112.435 111.871 0.564 RESID 60 (S): HA 4.632 4.632 4.143 0.489 RESID 60 (S): CA 61.220 61.220 59.297 1.923 RESID 60 (S): CB 62.686 62.686 62.754 -0.068 RESID 60 (S): H 7.459 7.459 7.793 -0.334 RESID 61 (N): N 116.971 116.971 118.600 -1.629 RESID 61 (N): HA 4.513 4.513 4.612 -0.099 RESID 61 (N): CA 53.022 53.022 53.616 -0.594 RESID 61 (N): CB 39.005 39.005 39.061 -0.056 RESID 61 (N): H 7.372 7.372 7.401 -0.029 RESID 62 (I): N 123.980 123.980 122.047 1.933 RESID 62 (I): HA 3.636 3.636 3.838 -0.202 RESID 62 (I): CA 63.428 63.428 62.226 1.202 RESID 62 (I): CB 38.430 38.430 38.959 -0.529 RESID 62 (I): H 7.461 7.461 7.368 0.093 RESID 63 (K): N 128.982 128.982 126.304 2.678 RESID 63 (K): HA 3.797 3.797 4.072 -0.275 RESID 63 (K): CA 58.698 58.698 58.288 0.410 RESID 63 (K): CB 32.706 32.706 32.511 0.195 RESID 63 (K): H 8.417 8.417 8.366 0.051 RESID 64 (S): N 114.306 114.306 118.166 -3.860 RESID 64 (S): HA 4.616 4.616 4.550 0.066 RESID 64 (S): CA 56.749 56.749 57.205 -0.455 RESID 64 (S): CB 62.962 62.962 63.223 -0.261 RESID 64 (S): H 7.599 7.599 8.077 -0.478 RESID 65 (R): N 132.125 132.125 127.885 4.240 RESID 65 (R): HA 4.306 4.306 3.893 0.413 RESID 65 (R): CA 59.902 59.902 60.027 -0.125 RESID 65 (R): CB 33.098 33.098 29.849 3.249 RESID 65 (R): H 8.689 8.689 8.756 -0.067 RESID 66 (V): N 116.947 116.947 119.166 -2.219 RESID 66 (V): HA 3.551 3.551 3.574 -0.023 RESID 66 (V): CA 65.463 65.463 66.781 -1.318 RESID 66 (V): CB 31.586 31.586 31.232 0.354 RESID 66 (V): H 7.946 7.946 8.209 -0.263 RESID 67 (N): N 119.499 119.499 117.061 2.438 RESID 67 (N): HA 4.412 4.412 4.355 0.057 RESID 67 (N): CA 55.373 55.373 56.245 -0.872 RESID 67 (N): CB 38.036 38.036 38.325 -0.289 RESID 67 (N): H 7.386 7.386 7.702 -0.316 RESID 68 (R): N 122.132 122.132 121.878 0.254 RESID 68 (R): HA 3.594 3.594 3.975 -0.381 RESID 68 (R): CA 59.798 59.798 59.386 0.411 RESID 68 (R): CB 30.559 30.559 30.015 0.544 RESID 68 (R): H 8.566 8.566 7.799 0.767 RESID 69 (L): N 116.564 116.564 118.408 -1.844 RESID 69 (L): HA 3.783 3.783 4.307 -0.524 RESID 69 (L): CA 57.895 57.895 56.828 1.067 RESID 69 (L): CB 40.609 40.609 40.977 -0.368 RESID 69 (L): H 8.167 8.167 8.576 -0.409 RESID 70 (S): N 116.805 116.805 114.178 2.627 RESID 70 (S): HA 4.132 4.132 4.264 -0.132 RESID 70 (S): CA 61.450 61.450 61.152 0.298 RESID 70 (S): CB 62.635 62.635 63.027 -0.392 RESID 70 (S): H 7.589 7.589 7.323 0.266 RESID 71 (V): N 124.991 124.991 123.361 1.630 RESID 71 (V): HA 3.483 3.483 3.922 -0.439 RESID 71 (V): CA 66.839 66.839 65.374 1.465 RESID 71 (V): CB 31.649 31.649 31.824 -0.175 RESID 71 (V): H 7.934 7.934 8.440 -0.506 RESID 72 (L): N 118.680 118.680 119.495 -0.815 RESID 72 (L): HA 3.721 3.721 4.083 -0.362 RESID 72 (L): CA 58.239 58.239 57.624 0.614 RESID 72 (L): CB 40.298 40.298 41.081 -0.783 RESID 72 (L): H 8.354 8.354 8.099 0.255 RESID 73 (G): N 106.674 106.674 106.396 0.278 RESID 73 (G): CA 46.945 46.945 47.343 -0.398 RESID 73 (G): H 8.052 8.052 7.889 0.163 RESID 74 (A): N 127.313 127.313 125.253 2.060 RESID 74 (A): HA 4.153 4.153 4.375 -0.222 RESID 74 (A): CA 55.373 55.373 54.248 1.125 RESID 74 (A): CB 17.806 17.806 18.658 -0.852 RESID 74 (A): H 7.784 7.784 7.399 0.385 RESID 75 (I): N 119.310 119.310 119.203 0.107 RESID 75 (I): HA 3.362 3.362 3.614 -0.252 RESID 75 (I): CA 66.610 66.610 65.542 1.068 RESID 75 (I): CB 38.424 38.424 38.058 0.366 RESID 75 (I): H 8.638 8.638 8.050 0.588 RESID 76 (T): N 116.205 116.205 113.170 3.035 RESID 76 (T): HA 4.227 4.227 3.968 0.259 RESID 76 (T): CA 66.782 66.782 67.288 -0.506 RESID 76 (T): CB 68.478 68.478 68.713 -0.235 RESID 76 (T): H 8.317 8.317 8.450 -0.133 RESID 77 (S): N 118.405 118.405 118.963 -0.558 RESID 77 (S): HA 4.173 4.173 4.135 0.038 RESID 77 (S): CA 62.482 62.482 61.503 0.979 RESID 77 (S): CB 63.484 63.484 62.811 0.673 RESID 77 (S): H 7.843 7.843 7.742 0.101 RESID 78 (V): N 124.171 124.171 122.410 1.761 RESID 78 (V): HA 3.573 3.573 3.738 -0.165 RESID 78 (V): CA 66.724 66.724 65.700 1.024 RESID 78 (V): CB 30.984 30.984 30.692 0.292 RESID 78 (V): H 8.153 8.153 8.336 -0.183 RESID 79 (Q): N 120.008 120.008 118.788 1.220 RESID 79 (Q): HA 3.929 3.929 3.859 0.070 RESID 79 (Q): CA 59.386 59.386 59.810 -0.424 RESID 79 (Q): CB 28.779 28.779 28.370 0.409 RESID 79 (Q): H 8.688 8.688 8.594 0.094 RESID 80 (Q): N 116.870 116.870 116.790 0.080 RESID 80 (Q): HA 3.775 3.775 4.091 -0.316 RESID 80 (Q): CA 58.526 58.526 58.611 -0.085 RESID 80 (Q): CB 27.977 27.977 28.576 -0.599 RESID 80 (Q): H 7.850 7.850 7.977 -0.127 RESID 81 (R): N 119.074 119.074 119.895 -0.821 RESID 81 (R): HA 3.992 3.992 4.187 -0.195 RESID 81 (R): CA 56.634 56.634 58.385 -1.751 RESID 81 (R): CB 28.322 28.322 30.177 -1.855 RESID 81 (R): H 7.520 7.520 7.759 -0.239 RESID 82 (L): N 117.238 117.238 119.747 -2.509 RESID 82 (L): HA 3.891 3.891 4.160 -0.269 RESID 82 (L): CA 57.437 57.437 58.333 -0.895 RESID 82 (L): CB 40.810 40.810 41.046 -0.236 RESID 82 (L): H 8.189 8.189 8.321 -0.132 RESID 83 (K): N 114.899 114.899 119.736 -4.837 RESID 83 (K): HA 3.945 3.945 4.095 -0.150 RESID 83 (K): CA 57.666 57.666 59.165 -1.499 RESID 83 (K): CB 31.987 31.987 32.094 -0.107 RESID 83 (K): H 7.064 7.064 7.643 -0.579 RESID 84 (L): N 117.840 117.840 118.900 -1.060 RESID 84 (L): HA 3.873 3.873 4.067 -0.194 RESID 84 (L): CA 55.315 55.315 56.976 -1.661 RESID 84 (L): CB 40.929 40.929 41.952 -1.023 RESID 84 (L): H 7.271 7.271 7.989 -0.718 RESID 85 (Y): N 119.720 119.720 117.485 2.235 RESID 85 (Y): HA 4.255 4.255 4.300 -0.045 RESID 85 (Y): CA 58.067 58.067 59.711 -1.644 RESID 85 (Y): CB 39.068 39.068 38.742 0.326 RESID 85 (Y): H 7.633 7.633 7.688 -0.055 RESID 86 (N): N 119.638 119.638 115.204 4.434 RESID 86 (N): HA 4.474 4.474 4.394 0.080 RESID 86 (N): CA 53.882 53.882 54.387 -0.505 RESID 86 (N): CB 38.742 38.742 37.810 0.932 RESID 86 (N): H 8.622 8.622 8.196 0.426 RESID 87 (K): N 116.321 116.321 118.151 -1.830 RESID 87 (K): HA 4.498 4.498 4.564 -0.066 RESID 87 (K): CA 54.169 54.169 54.693 -0.524 RESID 87 (K): CB 34.673 34.673 35.779 -1.106 RESID 87 (K): H 7.631 7.631 7.905 -0.274 RESID 88 (V): N 125.141 125.141 121.499 3.642 RESID 88 (V): HA 3.622 3.622 4.447 -0.825 RESID 88 (V): CA 61.966 61.966 59.550 2.416 RESID 88 (V): CB 32.288 32.288 30.963 1.325 RESID 88 (V): H 8.357 8.357 8.487 -0.130 RESID 89 (P): HA 4.253 4.253 4.677 -0.424 RESID 89 (P): CA 63.340 63.340 61.347 1.993 RESID 89 (P): CB 31.554 31.554 31.011 0.543 RESID 90 (P): HA 4.500 4.500 4.258 0.242 RESID 90 (P): CA 65.979 65.979 65.294 0.685 RESID 90 (P): CB 32.188 32.188 32.084 0.104 RESID 91 (N): N 112.735 112.735 116.336 -3.601 RESID 91 (N): HA 4.655 4.655 4.459 0.196 RESID 91 (N): CA 51.875 51.875 53.762 -1.887 RESID 91 (N): CB 37.443 37.443 38.758 -1.315 RESID 91 (N): H 9.163 9.163 8.578 0.585 RESID 92 (G): N 108.893 108.893 106.775 2.118 RESID 92 (G): CA 43.441 43.441 44.659 -1.218 RESID 92 (G): H 7.898 7.898 7.327 0.571 RESID 93 (L): N 117.751 117.751 126.547 -8.796 RESID 93 (L): HA 4.324 4.324 4.232 0.092 RESID 93 (L): CA 53.767 53.767 54.152 -0.385 RESID 93 (L): CB 47.527 47.527 42.142 5.385 RESID 93 (L): H 8.508 8.508 7.610 0.898 RESID 94 (V): N 126.296 126.296 128.263 -1.967 RESID 94 (V): HA 4.350 4.350 4.744 -0.394 RESID 94 (V): CA 60.475 60.475 61.218 -0.743 RESID 94 (V): CB 32.168 32.168 32.787 -0.619 RESID 94 (V): H 8.168 8.168 7.976 0.193 RESID 95 (V): N 125.531 125.531 118.127 7.404 RESID 95 (V): HA 4.140 4.140 5.032 -0.892 RESID 95 (V): CA 60.303 60.303 59.663 0.640 RESID 95 (V): CB 35.195 35.195 34.214 0.981 RESID 95 (V): H 8.744 8.744 8.233 0.511 RESID 96 (Y): N 123.577 123.577 123.935 -0.358 RESID 96 (Y): HA 5.332 5.332 5.572 -0.240 RESID 96 (Y): CA 56.577 56.577 56.049 0.528 RESID 96 (Y): CB 40.620 40.620 41.405 -0.785 RESID 96 (Y): H 8.698 8.698 9.131 -0.433 RESID 97 (C): N 120.144 120.144 122.254 -2.110 RESID 97 (C): HA 5.548 5.548 5.748 -0.200 RESID 97 (C): CA 56.577 56.577 58.040 -1.463 RESID 97 (C): CB 31.786 31.786 31.338 0.448 RESID 97 (C): H 8.796 8.796 8.355 0.441 RESID 98 (G): N 112.534 112.534 113.993 -1.459 RESID 98 (G): CA 45.798 45.798 45.541 0.257 RESID 98 (G): H 8.776 8.776 8.167 0.609 RESID 99 (T): N 119.083 119.083 120.302 -1.219 RESID 99 (T): HA 4.821 4.821 5.261 -0.440 RESID 99 (T): CA 62.294 62.294 62.002 0.292 RESID 99 (T): CB 69.781 69.781 70.450 -0.669 RESID 99 (T): H 8.168 8.168 8.518 -0.350 RESID 100 (I): N 122.250 122.250 121.909 0.341 RESID 100 (I): HA 4.577 4.577 4.540 0.037 RESID 100 (I): CA 58.583 58.583 58.983 -0.400 RESID 100 (I): CB 40.509 40.509 40.890 -0.381 RESID 100 (I): H 8.838 8.838 8.976 -0.138 RESID 101 (V): N 120.622 120.622 125.130 -4.508 RESID 101 (V): HA 4.650 4.650 4.913 -0.263 RESID 101 (V): CA 60.590 60.590 60.706 -0.116 RESID 101 (V): CB 32.889 32.889 33.775 -0.886 RESID 101 (V): H 8.310 8.310 8.524 -0.214 RESID 102 (T): N 118.661 118.661 121.428 -2.767 RESID 102 (T): HA 4.658 4.658 4.732 -0.074 RESID 102 (T): CA 60.590 60.590 59.892 0.698 RESID 102 (T): CB 71.189 71.189 70.650 0.539 RESID 102 (T): H 8.867 8.867 8.156 0.711 RESID 103 (E): N 121.906 121.906 122.061 -0.155 RESID 103 (E): HA 3.918 3.918 4.010 -0.092 RESID 103 (E): CA 58.927 58.927 59.033 -0.106 RESID 103 (E): CB 28.930 28.930 29.253 -0.323 RESID 103 (E): H 9.243 9.243 8.775 0.468 RESID 104 (E): N 116.013 116.013 119.352 -3.339 RESID 104 (E): HA 4.174 4.174 4.161 0.013 RESID 104 (E): CA 56.233 56.233 56.031 0.202 RESID 104 (E): CB 29.467 29.467 29.274 0.192 RESID 104 (E): H 7.716 7.716 7.793 -0.077 RESID 105 (G): N 109.001 109.001 107.869 1.132 RESID 105 (G): CA 44.705 44.705 45.378 -0.673 RESID 105 (G): H 8.045 8.045 8.077 -0.032 RESID 106 (K): N 119.559 119.559 118.713 0.846 RESID 106 (K): HA 4.331 4.331 4.638 -0.307 RESID 106 (K): CA 54.455 54.455 54.507 -0.052 RESID 106 (K): CB 33.422 33.422 34.019 -0.597 RESID 106 (K): H 6.924 6.924 7.523 -0.599 RESID 107 (E): N 121.771 121.771 124.101 -2.330 RESID 107 (E): HA 4.954 4.954 4.332 0.622 RESID 107 (E): CA 55.602 55.602 56.672 -1.070 RESID 107 (E): CB 31.285 31.285 30.622 0.663 RESID 107 (E): H 8.371 8.371 8.709 -0.338 RESID 108 (K): N 125.216 125.216 125.224 -0.008 RESID 108 (K): HA 4.440 4.440 4.524 -0.084 RESID 108 (K): CA 55.086 55.086 54.881 0.205 RESID 108 (K): CB 35.915 35.915 34.515 1.400 RESID 108 (K): H 8.946 8.946 8.515 0.431 RESID 109 (K): N 125.136 125.136 126.798 -1.662 RESID 109 (K): HA 4.636 4.636 4.494 0.142 RESID 109 (K): CA 55.774 55.774 55.514 0.260 RESID 109 (K): CB 32.800 32.800 32.722 0.078 RESID 109 (K): H 8.548 8.548 8.528 0.020 RESID 110 (V): N 125.626 125.626 123.534 2.092 RESID 110 (V): HA 4.076 4.076 4.248 -0.172 RESID 110 (V): CA 61.564 61.564 61.715 -0.151 RESID 110 (V): CB 33.892 33.892 33.463 0.429 RESID 110 (V): H 8.850 8.850 8.570 0.280 RESID 111 (N): N 126.837 126.837 126.651 0.186 RESID 111 (N): HA 5.288 5.288 5.396 -0.108 RESID 111 (N): CA 53.309 53.309 52.585 0.724 RESID 111 (N): CB 40.469 40.469 40.659 -0.190 RESID 111 (N): H 8.711 8.711 8.770 -0.059 RESID 112 (I): N 125.729 125.729 123.764 1.965 RESID 112 (I): HA 4.384 4.384 4.530 -0.146 RESID 112 (I): CA 60.189 60.189 60.816 -0.627 RESID 112 (I): CB 41.852 41.852 42.146 -0.294 RESID 112 (I): H 8.931 8.931 8.557 0.374 RESID 113 (D): N 122.734 122.734 123.081 -0.347 RESID 113 (D): HA 5.790 5.790 5.938 -0.148 RESID 113 (D): CA 52.205 52.205 53.578 -1.373 RESID 113 (D): CB 43.521 43.521 43.390 0.131 RESID 113 (D): H 8.116 8.116 8.432 -0.316 RESID 114 (F): N 116.385 116.385 119.318 -2.933 RESID 114 (F): HA 4.703 4.703 4.903 -0.200 RESID 114 (F): CA 56.462 56.462 56.491 -0.029 RESID 114 (F): CB 39.707 39.707 41.178 -1.471 RESID 114 (F): H 8.613 8.613 8.210 0.403 RESID 115 (E): N 124.642 124.642 120.246 4.396 RESID 115 (E): HA 4.793 4.793 4.649 0.144 RESID 115 (E): CA 51.703 51.703 52.998 -1.295 RESID 115 (E): CB 31.125 31.125 29.706 1.419 RESID 115 (E): H 8.591 8.591 8.311 0.280 RESID 116 (P): HA 4.583 4.583 4.220 0.363 RESID 116 (P): CA 62.351 62.351 62.420 -0.069 RESID 116 (P): CB 30.962 30.962 32.252 -1.290 RESID 117 (F): N 116.676 116.676 113.936 2.740 RESID 117 (F): HA 4.194 4.194 4.520 -0.326 RESID 117 (F): CA 58.639 58.639 57.974 0.665 RESID 117 (F): CB 38.752 38.752 40.615 -1.863 RESID 117 (F): H 7.842 7.842 8.149 -0.307 RESID 118 (K): N 118.589 118.589 119.125 -0.536 RESID 118 (K): HA 4.183 4.183 4.358 -0.175 RESID 118 (K): CA 52.334 52.334 52.295 0.039 RESID 118 (K): CB 34.193 34.193 32.102 2.091 RESID 118 (K): H 6.889 6.889 7.047 -0.158 RESID 119 (P): HA 4.523 4.523 4.523 -0.000 RESID 119 (P): CA 62.616 62.616 62.262 0.354 RESID 119 (P): CB 32.172 32.172 32.422 -0.250 RESID 120 (I): N 121.968 121.968 122.707 -0.739 RESID 120 (I): HA 3.906 3.906 4.127 -0.221 RESID 120 (I): CA 60.418 60.418 58.846 1.572 RESID 120 (I): CB 38.805 38.805 37.723 1.082 RESID 120 (I): H 7.440 7.440 7.716 -0.276 RESID 121 (N): N 120.951 120.951 126.553 -5.602 RESID 121 (N): HA 4.632 4.632 4.413 0.219 RESID 121 (N): CA 53.882 53.882 55.105 -1.222 RESID 121 (N): CB 39.298 39.298 38.502 0.796 RESID 121 (N): H 8.112 8.112 9.009 -0.897 RESID 122 (Q): N 118.826 118.826 116.023 2.803 RESID 122 (Q): HA 4.412 4.412 4.379 0.033 RESID 122 (Q): CA 54.398 54.398 54.867 -0.470 RESID 122 (Q): CB 31.486 31.486 30.433 1.053 RESID 122 (Q): H 7.009 7.009 7.654 -0.645 RESID 123 (F): N 122.795 122.795 118.104 4.691 RESID 123 (F): HA 4.714 4.714 4.470 0.244 RESID 123 (F): CA 57.207 57.207 57.541 -0.334 RESID 123 (F): CB 39.718 39.718 38.831 0.887 RESID 123 (F): H 8.335 8.335 8.566 -0.231 RESID 124 (M): N 126.990 126.990 126.507 0.483 RESID 124 (M): HA 3.984 3.984 4.446 -0.462 RESID 124 (M): CA 54.799 54.799 54.511 0.288 RESID 124 (M): CB 37.330 37.330 36.440 0.890 RESID 124 (M): H 7.992 7.992 8.508 -0.516 RESID 125 (Y): N 122.216 122.216 125.043 -2.827 RESID 125 (Y): HA 4.904 4.904 4.503 0.401 RESID 125 (Y): CA 56.749 56.749 57.255 -0.506 RESID 125 (Y): CB 41.153 41.153 40.414 0.739 RESID 125 (Y): H 7.552 7.552 8.124 -0.572 RESID 126 (F): N 124.584 124.584 118.634 5.950 RESID 126 (F): HA 4.075 4.075 4.662 -0.587 RESID 126 (F): CA 56.405 56.405 56.100 0.305 RESID 126 (F): CB 44.419 44.419 40.591 3.828 RESID 126 (F): H 8.271 8.271 6.587 1.684 RESID 127 (C): N 124.011 124.011 119.897 4.114 RESID 127 (C): HA 4.796 4.796 4.607 0.189 RESID 127 (C): CA 57.840 57.840 57.244 0.596 RESID 127 (C): CB 25.931 25.931 30.754 -4.823 RESID 127 (C): H 8.442 8.442 8.950 -0.508 RESID 128 (D): N 127.486 127.486 122.209 5.277 RESID 128 (D): HA 5.006 5.006 4.519 0.487 RESID 128 (D): CA 52.506 52.506 54.776 -2.270 RESID 128 (D): CB 44.396 44.396 41.815 2.582 RESID 128 (D): H 8.907 8.907 8.467 0.440 RESID 129 (N): N 119.092 119.092 118.935 0.157 RESID 129 (N): HA 4.664 4.664 4.316 0.348 RESID 129 (N): CA 52.735 52.735 54.147 -1.412 RESID 129 (N): CB 37.902 37.902 37.607 0.295 RESID 129 (N): H 9.136 9.136 8.867 0.269 RESID 130 (K): N 114.367 114.367 114.822 -0.455 RESID 130 (K): HA 4.163 4.163 4.328 -0.165 RESID 130 (K): CA 54.226 54.226 55.602 -1.376 RESID 130 (K): CB 34.092 34.092 33.700 0.392 RESID 130 (K): H 7.115 7.115 7.063 0.052 RESID 131 (F): N 121.117 121.117 122.134 -1.017 RESID 131 (F): HA 4.515 4.515 4.439 0.076 RESID 131 (F): CA 57.150 57.150 59.572 -2.422 RESID 131 (F): CB 39.089 39.089 39.810 -0.721 RESID 131 (F): H 9.291 9.291 8.770 0.521 RESID 132 (H): N 121.897 121.897 125.441 -3.544 RESID 132 (H): HA 4.383 4.383 4.870 -0.487 RESID 132 (H): CA 56.003 56.003 55.471 0.532 RESID 132 (H): CB 28.343 28.343 30.380 -2.037 RESID 132 (H): H 9.026 9.026 8.468 0.558 RESID 133 (T): N 117.915 117.915 117.449 0.466 RESID 133 (T): HA 4.612 4.612 4.701 -0.089 RESID 133 (T): CA 61.679 61.679 61.716 -0.037 RESID 133 (T): CB 73.856 73.856 70.925 2.931 RESID 133 (T): H 8.700 8.700 8.462 0.238 RESID 134 (E): N 129.072 129.072 127.742 1.330 RESID 134 (E): HA 3.979 3.979 4.205 -0.226 RESID 134 (E): CA 60.533 60.533 59.004 1.529 RESID 134 (E): CB 27.503 27.503 30.040 -2.537 RESID 134 (E): H 10.805 10.805 8.597 2.208 RESID 135 (A): N 122.099 122.099 121.959 0.140 RESID 135 (A): HA 4.071 4.071 4.078 -0.007 RESID 135 (A): CA 54.513 54.513 54.896 -0.383 RESID 135 (A): CB 18.761 18.761 17.717 1.044 RESID 135 (A): H 8.590 8.590 8.674 -0.084 RESID 136 (L): N 116.720 116.720 117.539 -0.819 RESID 136 (L): HA 4.054 4.054 4.117 -0.063 RESID 136 (L): CA 56.577 56.577 57.624 -1.047 RESID 136 (L): CB 41.311 41.311 41.758 -0.447 RESID 136 (L): H 7.471 7.471 7.653 -0.182 RESID 137 (T): N 117.177 117.177 113.396 3.781 RESID 137 (T): HA 4.005 4.005 4.019 -0.014 RESID 137 (T): CA 66.610 66.610 65.760 0.850 RESID 137 (T): CB 67.980 67.980 68.986 -1.006 RESID 137 (T): H 8.044 8.044 7.642 0.402 RESID 138 (A): N 124.719 124.719 123.612 1.107 RESID 138 (A): HA 4.001 4.001 4.338 -0.337 RESID 138 (A): CA 54.914 54.914 54.509 0.405 RESID 138 (A): CB 17.497 17.497 18.569 -1.072 RESID 138 (A): H 7.695 7.695 8.404 -0.709 RESID 139 (L): N 120.059 120.059 120.180 -0.121 RESID 139 (L): HA 3.999 3.999 3.993 0.006 RESID 139 (L): CA 57.494 57.494 57.966 -0.472 RESID 139 (L): CB 41.812 41.812 41.023 0.789 RESID 139 (L): H 7.345 7.345 7.604 -0.259 RESID 140 (L): N 117.771 117.771 117.847 -0.076 RESID 140 (L): HA 3.957 3.957 3.929 0.028 RESID 140 (L): CA 56.978 56.978 58.541 -1.563 RESID 140 (L): CB 41.239 41.239 41.373 -0.134 RESID 140 (L): H 7.748 7.748 7.976 -0.228 RESID 141 (S): N 114.778 114.778 112.498 2.280 RESID 141 (S): HA 4.107 4.107 4.157 -0.050 RESID 141 (S): CA 60.647 60.647 60.829 -0.182 RESID 141 (S): CB 62.650 62.650 62.875 -0.225 RESID 141 (S): H 7.807 7.807 7.826 -0.019 RESID 142 (D): N 121.827 121.827 122.192 -0.365 RESID 142 (D): HA 4.358 4.358 4.544 -0.186 RESID 142 (D): CA 56.061 56.061 56.315 -0.253 RESID 142 (D): CB 40.609 40.609 41.128 -0.519 RESID 142 (D): H 7.878 7.878 7.843 0.035 RESID 143 (L): N 120.220 120.220 119.865 0.355 RESID 143 (L): HA 3.972 3.972 4.224 -0.252 RESID 143 (L): CA 56.462 56.462 56.418 0.044 RESID 143 (L): CB 42.214 42.214 42.892 -0.678 RESID 143 (L): H 7.846 7.846 8.171 -0.325 N HA C CA CB H RESID 3 (D): -0.312 -0.149 ----- 0.546 -0.601 0.036 RESID 4 (D): 0.839 -0.357 ----- -1.166 -0.665 -0.094 RESID 5 (P): ----- -0.148 ----- -1.010 -0.154 ----- RESID 6 (S): 3.222 -0.269 ----- 0.618 1.604 0.159 RESID 7 (A): 1.281 -0.141 ----- -1.081 0.360 0.289 RESID 8 (A): 1.441 -0.195 ----- -1.482 0.137 -0.280 RESID 9 (D): 1.332 -0.068 ----- -1.912 0.317 0.039 RESID 10 (R): 1.787 -0.455 ----- -1.045 -0.325 0.137 RESID 11 (N): 1.033 -0.154 ----- -0.810 -0.762 0.358 RESID 12 (V): 0.602 1.008 ----- -0.829 -0.036 0.038 RESID 13 (E): 1.336 -0.616 ----- 5.678 0.905 -0.176 RESID 14 (I): -0.063 0.216 ----- -5.395 -1.356 0.488 RESID 15 (W): 3.160 -0.568 ----- 3.021 -0.245 0.606 RESID 16 (K): -3.258 -0.673 ----- 1.826 0.150 0.234 RESID 17 (I): 1.199 -0.194 ----- -1.091 -1.150 -0.824 RESID 18 (K): 2.854 -0.430 ----- 1.418 0.527 0.504 RESID 19 (K): 0.594 -0.518 ----- 0.359 -0.469 -0.025 RESID 20 (L): 1.561 -0.248 ----- 0.122 -0.349 0.297 RESID 21 (I): -0.351 -0.705 ----- 2.994 1.156 0.262 RESID 22 (K): -1.672 -0.290 ----- 0.109 -0.198 -0.275 RESID 23 (S): -0.489 -0.296 ----- 0.326 -1.114 0.142 RESID 24 (L): -0.687 0.542 ----- -0.815 0.002 0.369 RESID 25 (E): 2.013 -0.326 ----- -0.025 -0.174 0.558 RESID 26 (A): -1.224 -0.255 ----- 0.175 -0.775 -0.398 RESID 27 (A): -1.073 -0.409 ----- -0.104 -0.104 -0.685 RESID 28 (R): 1.194 -0.136 ----- -0.649 0.389 0.454 RESID 29 (G): 0.834 ----- ----- -0.147 ----- -0.181 RESID 30 (N): 4.496 0.030 ----- -1.363 -1.304 -0.012 RESID 31 (G): 4.782 ----- ----- -0.973 ----- -0.503 RESID 32 (T): -3.529 0.429 ----- -0.525 ----- 0.038 RESID 33 (S): -0.753 -0.427 ----- 0.410 -0.359 -0.645 RESID 34 (M): -1.991 -0.023 ----- 0.023 0.640 0.365 RESID 35 (I): 4.631 1.938 ----- -0.060 -0.607 1.233 RESID 36 (S): -0.546 -0.107 ----- -0.734 0.151 0.356 RESID 37 (L): 4.564 0.084 ----- 0.188 -0.828 1.367 RESID 38 (I): 13.075 0.012 ----- 0.299 -2.210 0.359 RESID 39 (I): 1.938 -0.187 ----- -0.923 2.449 0.744 RESID 40 (P): ----- -0.378 ----- 5.695 0.210 ----- RESID 41 (P): ----- -0.561 ----- 3.480 0.405 ----- RESID 42 (K): -3.761 -0.428 ----- 0.447 -2.192 -0.285 RESID 43 (D): 3.700 -0.322 ----- -0.661 -1.508 -0.201 RESID 44 (Q): -0.144 -0.090 ----- -0.360 -0.355 1.224 RESID 45 (I): 5.354 -0.398 ----- -0.465 -1.618 -0.011 RESID 46 (S): -1.351 -0.405 ----- -0.702 -1.458 0.146 RESID 47 (R): 2.710 -0.220 ----- -0.131 0.777 -0.938 RESID 48 (V): 2.897 -0.587 ----- -0.352 0.410 -0.357 RESID 49 (A): 2.328 -0.131 ----- 0.286 -0.569 1.112 RESID 50 (K): 0.683 -0.228 ----- 0.285 -0.799 -0.449 RESID 51 (M): 3.563 -0.237 ----- 0.296 -1.329 -0.545 RESID 52 (L): -0.162 -0.557 ----- 0.409 -0.311 0.431 RESID 53 (A): 1.714 0.086 ----- -0.556 -0.642 0.137 RESID 54 (D): 5.107 -0.034 ----- -0.241 -1.792 0.480 RESID 55 (E): 2.588 -0.158 ----- -0.458 -0.458 0.607 RESID 56 (F): 1.809 0.452 ----- 0.140 0.356 0.639 RESID 57 (G): 1.281 ----- ----- 0.177 ----- -0.049 RESID 58 (T): 1.638 -0.210 ----- 0.473 -0.719 0.224 RESID 59 (A): 1.380 -0.174 ----- -0.547 0.372 0.552 RESID 60 (S): 0.564 0.489 ----- 1.923 -0.068 -0.334 RESID 61 (N): -1.629 -0.099 ----- -0.594 -0.056 -0.029 RESID 62 (I): 1.933 -0.202 ----- 1.202 -0.529 0.093 RESID 63 (K): 2.678 -0.275 ----- 0.410 0.195 0.051 RESID 64 (S): -3.860 0.066 ----- -0.455 -0.261 -0.478 RESID 65 (R): 4.240 0.413 ----- -0.125 3.249 -0.067 RESID 66 (V): -2.219 -0.023 ----- -1.318 0.354 -0.263 RESID 67 (N): 2.438 0.057 ----- -0.872 -0.289 -0.316 RESID 68 (R): 0.254 -0.381 ----- 0.411 0.544 0.767 RESID 69 (L): -1.844 -0.524 ----- 1.067 -0.368 -0.409 RESID 70 (S): 2.627 -0.132 ----- 0.298 -0.392 0.266 RESID 71 (V): 1.630 -0.439 ----- 1.465 -0.175 -0.506 RESID 72 (L): -0.815 -0.362 ----- 0.614 -0.783 0.255 RESID 73 (G): 0.278 ----- ----- -0.398 ----- 0.163 RESID 74 (A): 2.060 -0.222 ----- 1.125 -0.852 0.385 RESID 75 (I): 0.107 -0.252 ----- 1.068 0.366 0.588 RESID 76 (T): 3.035 0.259 ----- -0.506 -0.235 -0.133 RESID 77 (S): -0.558 0.038 ----- 0.979 0.673 0.101 RESID 78 (V): 1.761 -0.165 ----- 1.024 0.292 -0.183 RESID 79 (Q): 1.220 0.070 ----- -0.424 0.409 0.094 RESID 80 (Q): 0.080 -0.316 ----- -0.085 -0.599 -0.127 RESID 81 (R): -0.821 -0.195 ----- -1.751 -1.855 -0.239 RESID 82 (L): -2.509 -0.269 ----- -0.895 -0.236 -0.132 RESID 83 (K): -4.837 -0.150 ----- -1.499 -0.107 -0.579 RESID 84 (L): -1.060 -0.194 ----- -1.661 -1.023 -0.718 RESID 85 (Y): 2.235 -0.045 ----- -1.644 0.326 -0.055 RESID 86 (N): 4.434 0.080 ----- -0.505 0.932 0.426 RESID 87 (K): -1.830 -0.066 ----- -0.524 -1.106 -0.274 RESID 88 (V): 3.642 -0.825 ----- 2.416 1.325 -0.130 RESID 89 (P): ----- -0.424 ----- 1.993 0.543 ----- RESID 90 (P): ----- 0.242 ----- 0.685 0.104 ----- RESID 91 (N): -3.601 0.196 ----- -1.887 -1.315 0.585 RESID 92 (G): 2.118 ----- ----- -1.218 ----- 0.571 RESID 93 (L): -8.796 0.092 ----- -0.385 5.385 0.898 RESID 94 (V): -1.967 -0.394 ----- -0.743 -0.619 0.193 RESID 95 (V): 7.404 -0.892 ----- 0.640 0.981 0.511 RESID 96 (Y): -0.358 -0.240 ----- 0.528 -0.785 -0.433 RESID 97 (C): -2.110 -0.200 ----- -1.463 0.448 0.441 RESID 98 (G): -1.459 ----- ----- 0.257 ----- 0.609 RESID 99 (T): -1.219 -0.440 ----- 0.292 -0.669 -0.350 RESID 100 (I): 0.341 0.037 ----- -0.400 -0.381 -0.138 RESID 101 (V): -4.508 -0.263 ----- -0.116 -0.886 -0.214 RESID 102 (T): -2.767 -0.074 ----- 0.698 0.539 0.711 RESID 103 (E): -0.155 -0.092 ----- -0.106 -0.323 0.468 RESID 104 (E): -3.339 0.013 ----- 0.202 0.192 -0.077 RESID 105 (G): 1.132 ----- ----- -0.673 ----- -0.032 RESID 106 (K): 0.846 -0.307 ----- -0.052 -0.597 -0.599 RESID 107 (E): -2.330 0.622 ----- -1.070 0.663 -0.338 RESID 108 (K): -0.008 -0.084 ----- 0.205 1.400 0.431 RESID 109 (K): -1.662 0.142 ----- 0.260 0.078 0.020 RESID 110 (V): 2.092 -0.172 ----- -0.151 0.429 0.280 RESID 111 (N): 0.186 -0.108 ----- 0.724 -0.190 -0.059 RESID 112 (I): 1.965 -0.146 ----- -0.627 -0.294 0.374 RESID 113 (D): -0.347 -0.148 ----- -1.373 0.131 -0.316 RESID 114 (F): -2.933 -0.200 ----- -0.029 -1.471 0.403 RESID 115 (E): 4.396 0.144 ----- -1.295 1.419 0.280 RESID 116 (P): ----- 0.363 ----- -0.069 -1.290 ----- RESID 117 (F): 2.740 -0.326 ----- 0.665 -1.863 -0.307 RESID 118 (K): -0.536 -0.175 ----- 0.039 2.091 -0.158 RESID 119 (P): ----- -0.000 ----- 0.354 -0.250 ----- RESID 120 (I): -0.739 -0.221 ----- 1.572 1.082 -0.276 RESID 121 (N): -5.602 0.219 ----- -1.222 0.796 -0.897 RESID 122 (Q): 2.803 0.033 ----- -0.470 1.053 -0.645 RESID 123 (F): 4.691 0.244 ----- -0.334 0.887 -0.231 RESID 124 (M): 0.483 -0.462 ----- 0.288 0.890 -0.516 RESID 125 (Y): -2.827 0.401 ----- -0.506 0.739 -0.572 RESID 126 (F): 5.950 -0.587 ----- 0.305 3.828 1.684 RESID 127 (C): 4.114 0.189 ----- 0.596 -4.823 -0.508 RESID 128 (D): 5.277 0.487 ----- -2.270 2.582 0.440 RESID 129 (N): 0.157 0.348 ----- -1.412 0.295 0.269 RESID 130 (K): -0.455 -0.165 ----- -1.376 0.392 0.052 RESID 131 (F): -1.017 0.076 ----- -2.422 -0.721 0.521 RESID 132 (H): -3.544 -0.487 ----- 0.532 -2.037 0.558 RESID 133 (T): 0.466 -0.089 ----- -0.037 2.931 0.238 RESID 134 (E): 1.330 -0.226 ----- 1.529 -2.537 2.208 RESID 135 (A): 0.140 -0.007 ----- -0.383 1.044 -0.084 RESID 136 (L): -0.819 -0.063 ----- -1.047 -0.447 -0.182 RESID 137 (T): 3.781 -0.014 ----- 0.850 -1.006 0.402 RESID 138 (A): 1.107 -0.337 ----- 0.405 -1.072 -0.709 RESID 139 (L): -0.121 0.006 ----- -0.472 0.789 -0.259 RESID 140 (L): -0.076 0.028 ----- -1.563 -0.134 -0.228 RESID 141 (S): 2.280 -0.050 ----- -0.182 -0.225 -0.019 RESID 142 (D): -0.365 -0.186 ----- -0.253 -0.519 0.035 RESID 143 (L): 0.355 -0.252 ----- 0.044 -0.678 -0.325 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 135 Average Difference: -0.704 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 149 Average Difference: 0.104 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 142 Average Difference: 0.058 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 133 Average Difference: 0.075 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 135 Average Difference: -0.078 +/- 0.503 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 127.387 -1.423 RESID 2 (A): HA 4.612 4.612 4.702 -0.090 RESID 2 (A): CA 52.292 52.292 51.849 0.444 RESID 2 (A): H 8.065 8.065 8.478 -0.413 RESID 3 (D): N 119.188 119.188 121.348 -2.160 RESID 3 (D): HA 4.610 4.610 4.739 -0.129 RESID 3 (D): CA 53.882 53.882 54.668 -0.786 RESID 3 (D): CB 40.810 40.810 41.803 -0.993 RESID 3 (D): H 8.203 8.203 8.903 -0.700 RESID 4 (D): N 121.607 121.607 119.563 2.044 RESID 4 (D): HA 4.372 4.372 5.092 -0.720 RESID 4 (D): CA 51.761 51.761 51.862 -0.101 RESID 4 (D): CB 40.910 40.910 42.659 -1.749 RESID 4 (D): H 7.954 7.954 7.727 0.227 RESID 5 (P): HA 4.252 4.252 4.392 -0.140 RESID 5 (P): CA 63.368 63.368 64.652 -1.284 RESID 5 (P): CB 31.859 31.859 32.157 -0.298 RESID 6 (S): N 115.864 115.864 115.047 0.817 RESID 6 (S): HA 4.252 4.252 4.267 -0.015 RESID 6 (S): CA 58.870 58.870 60.184 -1.314 RESID 6 (S): CB 63.368 63.368 62.752 0.617 RESID 6 (S): H 8.310 8.310 8.470 -0.160 RESID 7 (A): N 125.955 125.955 123.535 2.420 RESID 7 (A): HA 3.999 3.999 4.163 -0.164 RESID 7 (A): CA 53.309 53.309 54.173 -0.864 RESID 7 (A): CB 18.551 18.551 18.001 0.550 RESID 7 (A): H 7.854 7.854 7.484 0.370 RESID 8 (A): N 122.354 122.354 121.825 0.529 RESID 8 (A): HA 3.797 3.797 4.023 -0.226 RESID 8 (A): CA 53.595 53.595 55.104 -1.509 RESID 8 (A): CB 18.452 18.452 18.442 0.010 RESID 8 (A): H 7.910 7.910 7.935 -0.025 RESID 9 (D): N 119.431 119.431 117.267 2.164 RESID 9 (D): HA 4.319 4.319 4.454 -0.135 RESID 9 (D): CA 55.143 55.143 56.904 -1.761 RESID 9 (D): CB 40.623 40.623 40.370 0.253 RESID 9 (D): H 7.970 7.970 7.920 0.050 RESID 10 (R): N 122.263 122.263 120.831 1.432 RESID 10 (R): HA 3.836 3.836 4.396 -0.560 RESID 10 (R): CA 57.781 57.781 58.619 -0.838 RESID 10 (R): CB 29.881 29.881 30.432 -0.551 RESID 10 (R): H 8.036 8.036 8.054 -0.018 RESID 11 (N): N 118.325 118.325 117.732 0.593 RESID 11 (N): HA 4.303 4.303 4.471 -0.168 RESID 11 (N): CA 55.143 55.143 55.978 -0.835 RESID 11 (N): CB 37.802 37.802 38.299 -0.497 RESID 11 (N): H 8.077 8.077 7.746 0.331 RESID 12 (V): N 122.103 122.103 120.787 1.316 RESID 12 (V): HA 3.615 3.615 2.694 0.921 RESID 12 (V): CA 65.621 65.621 66.171 -0.550 RESID 12 (V): CB 31.486 31.486 31.120 0.366 RESID 12 (V): H 7.741 7.741 7.795 -0.054 RESID 13 (E): N 120.785 120.785 119.563 1.222 RESID 13 (E): HA 3.234 3.234 3.936 -0.702 RESID 13 (E): CA 65.061 65.061 59.317 5.744 RESID 13 (E): CB 29.768 29.768 28.981 0.787 RESID 13 (E): H 7.751 7.751 7.654 0.097 RESID 14 (I): N 120.199 120.199 120.179 0.020 RESID 14 (I): HA 3.788 3.788 3.385 0.403 RESID 14 (I): CA 58.182 58.182 63.540 -5.358 RESID 14 (I): CB 34.994 34.994 36.285 -1.291 RESID 14 (I): H 7.650 7.650 7.153 0.497 RESID 15 (W): N 120.828 120.828 117.533 3.295 RESID 15 (W): HA 4.053 4.053 4.611 -0.558 RESID 15 (W): CA 60.590 60.590 57.591 2.999 RESID 15 (W): CB 28.444 28.444 28.700 -0.256 RESID 15 (W): H 7.759 7.759 7.114 0.645 RESID 16 (K): N 119.063 119.063 122.125 -3.062 RESID 16 (K): HA 3.490 3.490 4.172 -0.682 RESID 16 (K): CA 59.969 59.969 58.109 1.860 RESID 16 (K): CB 32.178 32.178 31.905 0.273 RESID 16 (K): H 7.963 7.963 7.753 0.210 RESID 17 (I): N 120.609 120.609 119.587 1.022 RESID 17 (I): HA 3.611 3.611 3.888 -0.277 RESID 17 (I): CA 63.456 63.456 64.125 -0.669 RESID 17 (I): CB 36.298 36.298 37.605 -1.307 RESID 17 (I): H 7.630 7.630 8.468 -0.838 RESID 18 (K): N 121.687 121.687 119.177 2.510 RESID 18 (K): HA 3.583 3.583 4.033 -0.450 RESID 18 (K): CA 60.930 60.930 59.488 1.442 RESID 18 (K): CB 32.082 32.082 31.542 0.540 RESID 18 (K): H 8.297 8.297 7.789 0.508 RESID 19 (K): N 119.253 119.253 118.367 0.886 RESID 19 (K): HA 3.617 3.617 4.128 -0.511 RESID 19 (K): CA 58.985 58.985 58.436 0.549 RESID 19 (K): CB 31.859 31.859 32.258 -0.400 RESID 19 (K): H 7.685 7.685 7.683 0.002 RESID 20 (L): N 123.001 123.001 122.181 0.820 RESID 20 (L): HA 3.825 3.825 3.957 -0.132 RESID 20 (L): CA 57.781 57.781 57.761 0.020 RESID 20 (L): CB 41.411 41.411 42.074 -0.663 RESID 20 (L): H 7.509 7.509 7.336 0.173 RESID 21 (I): N 119.392 119.392 118.704 0.688 RESID 21 (I): HA 3.070 3.070 3.672 -0.602 RESID 21 (I): CA 66.495 66.495 63.697 2.798 RESID 21 (I): CB 38.203 38.203 37.139 1.064 RESID 21 (I): H 8.474 8.474 8.038 0.436 RESID 22 (K): N 117.524 117.524 118.329 -0.805 RESID 22 (K): HA 3.806 3.806 4.097 -0.291 RESID 22 (K): CA 58.813 58.813 58.968 -0.155 RESID 22 (K): CB 31.887 31.887 32.173 -0.286 RESID 22 (K): H 7.300 7.300 7.533 -0.233 RESID 23 (S): N 114.880 114.880 114.302 0.578 RESID 23 (S): HA 4.008 4.008 4.332 -0.324 RESID 23 (S): CA 61.106 61.106 60.341 0.765 RESID 23 (S): CB 62.587 62.587 63.449 -0.862 RESID 23 (S): H 7.653 7.653 7.249 0.404 RESID 24 (L): N 121.607 121.607 122.115 -0.508 RESID 24 (L): HA 3.872 3.872 3.440 0.432 RESID 24 (L): CA 56.863 56.863 57.865 -1.002 RESID 24 (L): CB 41.289 41.289 41.229 0.060 RESID 24 (L): H 8.158 8.158 8.509 -0.351 RESID 25 (E): N 119.392 119.392 117.719 1.673 RESID 25 (E): HA 3.881 3.881 4.174 -0.293 RESID 25 (E): CA 58.583 58.583 58.773 -0.190 RESID 25 (E): CB 29.180 29.180 29.393 -0.213 RESID 25 (E): H 8.344 8.344 7.775 0.569 RESID 26 (A): N 119.228 119.228 120.274 -1.046 RESID 26 (A): HA 4.117 4.117 4.366 -0.249 RESID 26 (A): CA 51.990 51.990 51.960 0.030 RESID 26 (A): CB 18.953 18.953 19.429 -0.476 RESID 26 (A): H 7.154 7.154 7.433 -0.279 RESID 27 (A): N 121.417 121.417 123.238 -1.821 RESID 27 (A): HA 4.070 4.070 4.240 -0.170 RESID 27 (A): CA 52.468 52.468 53.149 -0.681 RESID 27 (A): CB 19.303 19.303 19.377 -0.074 RESID 27 (A): H 6.833 6.833 7.670 -0.837 RESID 28 (R): N 123.986 123.986 123.634 0.352 RESID 28 (R): HA 4.496 4.496 4.621 -0.125 RESID 28 (R): CA 54.169 54.169 55.069 -0.900 RESID 28 (R): CB 32.961 32.961 32.788 0.173 RESID 28 (R): H 8.679 8.679 7.934 0.745 RESID 29 (G): N 109.466 109.466 107.867 1.599 RESID 29 (G): CA 44.389 44.389 44.452 -0.063 RESID 29 (G): H 8.091 8.091 8.143 -0.052 RESID 30 (N): N 120.048 120.048 115.735 4.313 RESID 30 (N): HA 4.655 4.655 4.650 0.005 RESID 30 (N): CA 51.629 51.629 52.946 -1.317 RESID 30 (N): CB 37.802 37.802 39.183 -1.381 RESID 30 (N): H 8.419 8.419 8.463 -0.044 RESID 31 (G): N 110.450 110.450 105.869 4.581 RESID 31 (G): CA 44.686 44.686 45.484 -0.798 RESID 31 (G): H 8.071 8.071 8.600 -0.529 RESID 32 (T): N 112.929 112.929 114.817 -1.888 RESID 32 (T): HA 4.993 4.993 4.591 0.402 RESID 32 (T): CA 59.598 59.598 59.965 -0.367 RESID 32 (T): H 7.747 7.747 7.716 0.031 RESID 33 (S): N 115.208 115.208 115.970 -0.762 RESID 33 (S): HA 4.335 4.335 4.783 -0.448 RESID 33 (S): CA 58.067 58.067 57.338 0.729 RESID 33 (S): CB 64.572 64.572 64.618 -0.046 RESID 33 (S): H 7.701 7.701 8.629 -0.928 RESID 34 (M): N 120.869 120.869 123.626 -2.757 RESID 34 (M): HA 4.666 4.666 4.743 -0.077 RESID 34 (M): CA 54.799 54.799 54.481 0.318 RESID 34 (M): CB 34.700 34.700 34.369 0.331 RESID 34 (M): H 8.679 8.679 8.383 0.296 RESID 35 (I): N 126.806 126.806 121.198 5.608 RESID 35 (I): HA 5.170 5.170 3.074 2.096 RESID 35 (I): CA 59.902 59.902 59.717 0.185 RESID 35 (I): CB 39.673 39.673 40.795 -1.122 RESID 35 (I): H 9.562 9.562 8.355 1.207 RESID 36 (S): N 122.217 122.217 123.274 -1.057 RESID 36 (S): HA 4.968 4.968 5.057 -0.089 RESID 36 (S): CA 56.602 56.602 56.890 -0.288 RESID 36 (S): CB 64.572 64.572 64.321 0.251 RESID 36 (S): H 8.422 8.422 8.050 0.372 RESID 37 (L): N 128.938 128.938 123.791 5.147 RESID 37 (L): HA 4.981 4.981 4.887 0.094 RESID 37 (L): CA 53.481 53.481 52.805 0.676 RESID 37 (L): CB 45.376 45.376 45.241 0.135 RESID 37 (L): H 8.916 8.916 7.607 1.308 RESID 38 (I): N 128.296 128.296 115.768 12.528 RESID 38 (I): HA 4.972 4.972 4.960 0.012 RESID 38 (I): CA 59.845 59.845 59.742 0.103 RESID 38 (I): CB 39.005 39.005 40.921 -1.916 RESID 38 (I): H 8.740 8.740 8.487 0.253 RESID 39 (I): N 125.429 125.429 124.331 1.098 RESID 39 (I): HA 4.399 4.399 4.602 -0.203 RESID 39 (I): CA 57.723 57.723 58.603 -0.880 RESID 39 (I): CB 40.661 40.661 38.533 2.128 RESID 39 (I): H 8.960 8.960 8.201 0.759 RESID 40 (P): HA 4.407 4.407 4.781 -0.374 RESID 40 (P): CA 67.182 67.182 61.642 5.540 RESID 40 (P): CB 31.372 31.372 31.048 0.324 RESID 41 (P): HA 3.821 3.821 4.493 -0.672 RESID 41 (P): CA 67.815 67.815 64.570 3.245 RESID 41 (P): CB 32.177 32.177 32.059 0.118 RESID 42 (K): N 113.683 113.683 115.323 -1.640 RESID 42 (K): HA 3.956 3.956 4.271 -0.315 RESID 42 (K): CA 56.806 56.806 56.232 0.574 RESID 42 (K): CB 30.182 30.182 31.731 -1.549 RESID 42 (K): H 8.004 8.004 8.469 -0.465 RESID 43 (D): N 121.628 121.628 119.670 1.958 RESID 43 (D): HA 4.435 4.435 4.852 -0.417 RESID 43 (D): CA 52.506 52.506 53.086 -0.580 RESID 43 (D): CB 42.215 42.215 43.555 -1.340 RESID 43 (D): H 7.290 7.290 7.361 -0.071 RESID 44 (Q): N 117.587 117.587 118.385 -0.798 RESID 44 (Q): HA 4.537 4.537 4.570 -0.033 RESID 44 (Q): CA 53.939 53.939 54.632 -0.693 RESID 44 (Q): CB 31.544 31.544 31.297 0.247 RESID 44 (Q): H 9.610 9.610 8.489 1.121 RESID 45 (I): N 126.939 126.939 124.025 2.914 RESID 45 (I): HA 3.301 3.301 3.701 -0.400 RESID 45 (I): CA 63.284 63.284 64.340 -1.056 RESID 45 (I): CB 35.633 35.633 37.625 -1.992 RESID 45 (I): H 8.806 8.806 8.828 -0.022 RESID 46 (S): N 113.239 113.239 115.180 -1.941 RESID 46 (S): HA 3.931 3.931 4.234 -0.303 RESID 46 (S): CA 60.762 60.762 61.344 -0.582 RESID 46 (S): CB 61.464 61.464 62.536 -1.073 RESID 46 (S): H 8.476 8.476 8.328 0.148 RESID 47 (R): N 124.530 124.530 122.119 2.411 RESID 47 (R): HA 3.791 3.791 4.051 -0.260 RESID 47 (R): CA 58.927 58.927 58.986 -0.059 RESID 47 (R): CB 30.583 30.583 29.856 0.727 RESID 47 (R): H 6.731 6.731 7.574 -0.843 RESID 48 (V): N 121.935 121.935 118.158 3.777 RESID 48 (V): HA 3.147 3.147 3.929 -0.782 RESID 48 (V): CA 66.208 66.208 65.279 0.929 RESID 48 (V): CB 31.468 31.468 31.629 -0.161 RESID 48 (V): H 7.257 7.257 7.379 -0.122 RESID 49 (A): N 122.345 122.345 122.200 0.145 RESID 49 (A): HA 3.882 3.882 4.100 -0.218 RESID 49 (A): CA 55.143 55.143 54.956 0.187 RESID 49 (A): CB 17.650 17.650 18.585 -0.935 RESID 49 (A): H 8.864 8.864 7.800 1.064 RESID 50 (K): N 120.376 120.376 118.657 1.719 RESID 50 (K): HA 3.903 3.903 4.127 -0.224 RESID 50 (K): CA 58.927 58.927 58.863 0.064 RESID 50 (K): CB 31.586 31.586 31.985 -0.399 RESID 50 (K): H 7.380 7.380 8.392 -1.012 RESID 51 (M): N 121.641 121.641 118.380 3.261 RESID 51 (M): HA 3.935 3.935 4.225 -0.290 RESID 51 (M): CA 58.927 58.927 58.339 0.588 RESID 51 (M): CB 30.734 30.734 32.315 -1.581 RESID 51 (M): H 7.508 7.508 7.539 -0.031 RESID 52 (L): N 120.125 120.125 120.176 -0.051 RESID 52 (L): HA 3.657 3.657 4.313 -0.656 RESID 52 (L): CA 57.437 57.437 56.735 0.702 RESID 52 (L): CB 41.554 41.554 41.955 -0.401 RESID 52 (L): H 8.203 8.203 7.809 0.394 RESID 53 (A): N 123.639 123.639 122.382 1.257 RESID 53 (A): HA 3.945 3.945 3.863 0.082 RESID 53 (A): CA 54.799 54.799 55.477 -0.678 RESID 53 (A): CB 17.249 17.249 17.880 -0.631 RESID 53 (A): H 7.775 7.775 7.618 0.157 RESID 54 (D): N 123.165 123.165 117.870 5.295 RESID 54 (D): HA 4.329 4.329 4.406 -0.077 RESID 54 (D): CA 57.207 57.207 57.220 -0.013 RESID 54 (D): CB 39.105 39.105 40.998 -1.893 RESID 54 (D): H 8.156 8.156 7.733 0.423 RESID 55 (E): N 122.017 122.017 119.379 2.638 RESID 55 (E): HA 3.876 3.876 4.035 -0.159 RESID 55 (E): CA 58.583 58.583 58.933 -0.350 RESID 55 (E): CB 29.019 29.019 29.402 -0.383 RESID 55 (E): H 8.221 8.221 7.651 0.570 RESID 56 (F): N 123.334 123.334 121.506 1.828 RESID 56 (F): HA 4.681 4.681 4.222 0.459 RESID 56 (F): CA 61.515 61.515 61.399 0.116 RESID 56 (F): CB 39.212 39.212 38.862 0.350 RESID 56 (F): H 8.711 8.711 8.162 0.549 RESID 57 (G): N 107.156 107.156 105.320 1.836 RESID 57 (G): CA 47.483 47.483 47.468 0.015 RESID 57 (G): H 7.985 7.985 8.052 -0.067 RESID 58 (T): N 118.940 118.940 117.296 1.644 RESID 58 (T): HA 4.062 4.062 4.175 -0.113 RESID 58 (T): CA 65.406 65.406 66.008 -0.602 RESID 58 (T): CB 68.408 68.408 68.912 -0.504 RESID 58 (T): H 7.992 7.992 7.728 0.264 RESID 59 (A): N 126.365 126.365 124.248 2.117 RESID 59 (A): HA 3.928 3.928 4.213 -0.285 RESID 59 (A): CA 53.939 53.939 54.623 -0.684 RESID 59 (A): CB 18.151 18.151 17.811 0.340 RESID 59 (A): H 8.351 8.351 7.787 0.564 RESID 60 (S): N 112.435 112.435 112.877 -0.442 RESID 60 (S): HA 4.632 4.632 4.174 0.458 RESID 60 (S): CA 61.220 61.220 59.843 1.377 RESID 60 (S): CB 62.686 62.686 62.533 0.153 RESID 60 (S): H 7.459 7.459 7.725 -0.266 RESID 61 (N): N 116.971 116.971 119.683 -2.712 RESID 61 (N): HA 4.513 4.513 4.632 -0.119 RESID 61 (N): CA 53.022 53.022 53.376 -0.354 RESID 61 (N): CB 39.005 39.005 39.116 -0.111 RESID 61 (N): H 7.372 7.372 7.434 -0.062 RESID 62 (I): N 123.980 123.980 121.692 2.288 RESID 62 (I): HA 3.636 3.636 3.848 -0.212 RESID 62 (I): CA 63.428 63.428 62.369 1.059 RESID 62 (I): CB 38.430 38.430 38.983 -0.553 RESID 62 (I): H 7.461 7.461 7.361 0.100 RESID 63 (K): N 128.982 128.982 125.422 3.560 RESID 63 (K): HA 3.797 3.797 4.107 -0.310 RESID 63 (K): CA 58.698 58.698 57.956 0.742 RESID 63 (K): CB 32.706 32.706 32.602 0.104 RESID 63 (K): H 8.417 8.417 8.308 0.109 RESID 64 (S): N 114.306 114.306 118.293 -3.987 RESID 64 (S): HA 4.616 4.616 4.540 0.076 RESID 64 (S): CA 56.749 56.749 57.822 -1.073 RESID 64 (S): CB 62.962 62.962 63.408 -0.446 RESID 64 (S): H 7.599 7.599 8.044 -0.445 RESID 65 (R): N 132.125 132.125 128.508 3.617 RESID 65 (R): HA 4.306 4.306 3.916 0.390 RESID 65 (R): CA 59.902 59.902 59.736 0.166 RESID 65 (R): CB 33.098 33.098 29.855 3.243 RESID 65 (R): H 8.689 8.689 8.758 -0.069 RESID 66 (V): N 116.947 116.947 118.867 -1.920 RESID 66 (V): HA 3.551 3.551 3.560 -0.009 RESID 66 (V): CA 65.463 65.463 66.785 -1.322 RESID 66 (V): CB 31.586 31.586 31.270 0.316 RESID 66 (V): H 7.946 7.946 8.241 -0.295 RESID 67 (N): N 119.499 119.499 116.927 2.572 RESID 67 (N): HA 4.412 4.412 4.338 0.074 RESID 67 (N): CA 55.373 55.373 56.056 -0.683 RESID 67 (N): CB 38.036 38.036 38.236 -0.200 RESID 67 (N): H 7.386 7.386 7.728 -0.342 RESID 68 (R): N 122.132 122.132 121.655 0.477 RESID 68 (R): HA 3.594 3.594 3.903 -0.309 RESID 68 (R): CA 59.798 59.798 59.331 0.467 RESID 68 (R): CB 30.559 30.559 30.026 0.533 RESID 68 (R): H 8.566 8.566 7.640 0.926 RESID 69 (L): N 116.564 116.564 119.216 -2.652 RESID 69 (L): HA 3.783 3.783 4.075 -0.292 RESID 69 (L): CA 57.895 57.895 57.944 -0.049 RESID 69 (L): CB 40.609 40.609 40.614 -0.005 RESID 69 (L): H 8.167 8.167 8.643 -0.476 RESID 70 (S): N 116.805 116.805 113.044 3.761 RESID 70 (S): HA 4.132 4.132 4.232 -0.100 RESID 70 (S): CA 61.450 61.450 61.354 0.096 RESID 70 (S): CB 62.635 62.635 62.885 -0.249 RESID 70 (S): H 7.589 7.589 7.614 -0.025 RESID 71 (V): N 124.991 124.991 121.363 3.628 RESID 71 (V): HA 3.483 3.483 3.853 -0.370 RESID 71 (V): CA 66.839 66.839 66.168 0.670 RESID 71 (V): CB 31.649 31.649 32.024 -0.375 RESID 71 (V): H 7.934 7.934 8.039 -0.105 RESID 72 (L): N 118.680 118.680 119.888 -1.208 RESID 72 (L): HA 3.721 3.721 3.927 -0.206 RESID 72 (L): CA 58.239 58.239 58.311 -0.072 RESID 72 (L): CB 40.298 40.298 40.661 -0.363 RESID 72 (L): H 8.354 8.354 8.613 -0.259 RESID 73 (G): N 106.674 106.674 105.558 1.116 RESID 73 (G): CA 46.945 46.945 46.755 0.190 RESID 73 (G): H 8.052 8.052 8.265 -0.213 RESID 74 (A): N 127.313 127.313 125.055 2.258 RESID 74 (A): HA 4.153 4.153 4.212 -0.059 RESID 74 (A): CA 55.373 55.373 53.981 1.392 RESID 74 (A): CB 17.806 17.806 18.592 -0.786 RESID 74 (A): H 7.784 7.784 7.434 0.350 RESID 75 (I): N 119.310 119.310 119.057 0.253 RESID 75 (I): HA 3.362 3.362 3.697 -0.335 RESID 75 (I): CA 66.610 66.610 66.039 0.571 RESID 75 (I): CB 38.424 38.424 38.087 0.337 RESID 75 (I): H 8.638 8.638 8.804 -0.166 RESID 76 (T): N 116.205 116.205 112.765 3.440 RESID 76 (T): HA 4.227 4.227 3.970 0.257 RESID 76 (T): CA 66.782 66.782 66.156 0.626 RESID 76 (T): CB 68.478 68.478 67.927 0.551 RESID 76 (T): H 8.317 8.317 7.925 0.392 RESID 77 (S): N 118.405 118.405 117.767 0.638 RESID 77 (S): HA 4.173 4.173 4.257 -0.084 RESID 77 (S): CA 62.482 62.482 61.284 1.198 RESID 77 (S): CB 63.484 63.484 62.922 0.562 RESID 77 (S): H 7.843 7.843 7.609 0.234 RESID 78 (V): N 124.171 124.171 121.438 2.733 RESID 78 (V): HA 3.573 3.573 3.826 -0.253 RESID 78 (V): CA 66.724 66.724 65.729 0.995 RESID 78 (V): CB 30.984 30.984 31.933 -0.949 RESID 78 (V): H 8.153 8.153 7.828 0.325 RESID 79 (Q): N 120.008 120.008 119.396 0.612 RESID 79 (Q): HA 3.929 3.929 3.876 0.053 RESID 79 (Q): CA 59.386 59.386 59.846 -0.460 RESID 79 (Q): CB 28.779 28.779 28.474 0.305 RESID 79 (Q): H 8.688 8.688 8.677 0.011 RESID 80 (Q): N 116.870 116.870 117.001 -0.131 RESID 80 (Q): HA 3.775 3.775 4.101 -0.326 RESID 80 (Q): CA 58.526 58.526 58.611 -0.085 RESID 80 (Q): CB 27.977 27.977 28.569 -0.592 RESID 80 (Q): H 7.850 7.850 7.763 0.087 RESID 81 (R): N 119.074 119.074 119.482 -0.408 RESID 81 (R): HA 3.992 3.992 4.174 -0.182 RESID 81 (R): CA 56.634 56.634 58.521 -1.887 RESID 81 (R): CB 28.322 28.322 30.508 -2.186 RESID 81 (R): H 7.520 7.520 7.708 -0.188 RESID 82 (L): N 117.238 117.238 120.246 -3.008 RESID 82 (L): HA 3.891 3.891 4.203 -0.312 RESID 82 (L): CA 57.437 57.437 58.335 -0.898 RESID 82 (L): CB 40.810 40.810 41.334 -0.524 RESID 82 (L): H 8.189 8.189 8.213 -0.024 RESID 83 (K): N 114.899 114.899 119.374 -4.475 RESID 83 (K): HA 3.945 3.945 4.091 -0.146 RESID 83 (K): CA 57.666 57.666 59.127 -1.461 RESID 83 (K): CB 31.987 31.987 32.025 -0.038 RESID 83 (K): H 7.064 7.064 7.676 -0.612 RESID 84 (L): N 117.840 117.840 118.830 -0.990 RESID 84 (L): HA 3.873 3.873 4.030 -0.157 RESID 84 (L): CA 55.315 55.315 56.944 -1.629 RESID 84 (L): CB 40.929 40.929 41.814 -0.885 RESID 84 (L): H 7.271 7.271 7.769 -0.498 RESID 85 (Y): N 119.720 119.720 115.468 4.252 RESID 85 (Y): HA 4.255 4.255 4.347 -0.092 RESID 85 (Y): CA 58.067 58.067 58.999 -0.932 RESID 85 (Y): CB 39.068 39.068 38.890 0.178 RESID 85 (Y): H 7.633 7.633 7.416 0.217 RESID 86 (N): N 119.638 119.638 116.467 3.171 RESID 86 (N): HA 4.474 4.474 4.429 0.045 RESID 86 (N): CA 53.882 53.882 54.235 -0.353 RESID 86 (N): CB 38.742 38.742 38.428 0.314 RESID 86 (N): H 8.622 8.622 8.430 0.192 RESID 87 (K): N 116.321 116.321 118.286 -1.965 RESID 87 (K): HA 4.498 4.498 4.456 0.042 RESID 87 (K): CA 54.169 54.169 54.731 -0.562 RESID 87 (K): CB 34.673 34.673 35.531 -0.858 RESID 87 (K): H 7.631 7.631 7.879 -0.248 RESID 88 (V): N 125.141 125.141 118.992 6.149 RESID 88 (V): HA 3.622 3.622 4.526 -0.904 RESID 88 (V): CA 61.966 61.966 58.878 3.088 RESID 88 (V): CB 32.288 32.288 30.915 1.373 RESID 88 (V): H 8.357 8.357 8.438 -0.081 RESID 89 (P): HA 4.253 4.253 4.684 -0.431 RESID 89 (P): CA 63.340 63.340 61.431 1.909 RESID 89 (P): CB 31.554 31.554 30.765 0.789 RESID 90 (P): HA 4.500 4.500 4.223 0.277 RESID 90 (P): CA 65.979 65.979 65.256 0.723 RESID 90 (P): CB 32.188 32.188 32.013 0.175 RESID 91 (N): N 112.735 112.735 115.902 -3.167 RESID 91 (N): HA 4.655 4.655 4.509 0.146 RESID 91 (N): CA 51.875 51.875 53.413 -1.538 RESID 91 (N): CB 37.443 37.443 37.772 -0.329 RESID 91 (N): H 9.163 9.163 8.421 0.742 RESID 92 (G): N 108.893 108.893 106.360 2.533 RESID 92 (G): CA 43.441 43.441 44.789 -1.348 RESID 92 (G): H 7.898 7.898 7.088 0.810 RESID 93 (L): N 117.751 117.751 126.437 -8.686 RESID 93 (L): HA 4.324 4.324 4.188 0.136 RESID 93 (L): CA 53.767 53.767 54.335 -0.568 RESID 93 (L): CB 47.527 47.527 42.046 5.481 RESID 93 (L): H 8.508 8.508 7.676 0.832 RESID 94 (V): N 126.296 126.296 128.539 -2.243 RESID 94 (V): HA 4.350 4.350 4.704 -0.354 RESID 94 (V): CA 60.475 60.475 61.493 -1.018 RESID 94 (V): CB 32.168 32.168 32.894 -0.726 RESID 94 (V): H 8.168 8.168 7.975 0.193 RESID 95 (V): N 125.531 125.531 119.047 6.484 RESID 95 (V): HA 4.140 4.140 5.182 -1.042 RESID 95 (V): CA 60.303 60.303 59.141 1.162 RESID 95 (V): CB 35.195 35.195 34.331 0.864 RESID 95 (V): H 8.744 8.744 8.146 0.598 RESID 96 (Y): N 123.577 123.577 123.675 -0.098 RESID 96 (Y): HA 5.332 5.332 5.604 -0.272 RESID 96 (Y): CA 56.577 56.577 56.119 0.458 RESID 96 (Y): CB 40.620 40.620 41.891 -1.271 RESID 96 (Y): H 8.698 8.698 9.316 -0.618 RESID 97 (C): N 120.144 120.144 122.825 -2.681 RESID 97 (C): HA 5.548 5.548 5.758 -0.210 RESID 97 (C): CA 56.577 56.577 57.507 -0.930 RESID 97 (C): CB 31.786 31.786 30.502 1.284 RESID 97 (C): H 8.796 8.796 8.387 0.409 RESID 98 (G): N 112.534 112.534 114.930 -2.396 RESID 98 (G): CA 45.798 45.798 45.131 0.667 RESID 98 (G): H 8.776 8.776 8.354 0.422 RESID 99 (T): N 119.083 119.083 116.553 2.530 RESID 99 (T): HA 4.821 4.821 5.258 -0.437 RESID 99 (T): CA 62.294 62.294 61.869 0.425 RESID 99 (T): CB 69.781 69.781 69.752 0.029 RESID 99 (T): H 8.168 8.168 8.493 -0.325 RESID 100 (I): N 122.250 122.250 123.362 -1.112 RESID 100 (I): HA 4.577 4.577 4.662 -0.085 RESID 100 (I): CA 58.583 58.583 58.830 -0.247 RESID 100 (I): CB 40.509 40.509 39.494 1.015 RESID 100 (I): H 8.838 8.838 8.342 0.496 RESID 101 (V): N 120.622 120.622 124.072 -3.450 RESID 101 (V): HA 4.650 4.650 4.796 -0.146 RESID 101 (V): CA 60.590 60.590 59.438 1.152 RESID 101 (V): CB 32.889 32.889 34.457 -1.568 RESID 101 (V): H 8.310 8.310 8.365 -0.055 RESID 102 (T): N 118.661 118.661 120.316 -1.655 RESID 102 (T): HA 4.658 4.658 4.695 -0.037 RESID 102 (T): CA 60.590 60.590 60.077 0.513 RESID 102 (T): CB 71.189 71.189 70.221 0.968 RESID 102 (T): H 8.867 8.867 8.123 0.744 RESID 103 (E): N 121.906 121.906 120.869 1.037 RESID 103 (E): HA 3.918 3.918 4.045 -0.127 RESID 103 (E): CA 58.927 58.927 58.816 0.112 RESID 103 (E): CB 28.930 28.930 29.229 -0.299 RESID 103 (E): H 9.243 9.243 8.806 0.437 RESID 104 (E): N 116.013 116.013 118.949 -2.936 RESID 104 (E): HA 4.174 4.174 4.150 0.024 RESID 104 (E): CA 56.233 56.233 56.078 0.156 RESID 104 (E): CB 29.467 29.467 29.138 0.329 RESID 104 (E): H 7.716 7.716 7.773 -0.057 RESID 105 (G): N 109.001 109.001 107.674 1.327 RESID 105 (G): CA 44.705 44.705 45.313 -0.608 RESID 105 (G): H 8.045 8.045 8.099 -0.054 RESID 106 (K): N 119.559 119.559 119.007 0.552 RESID 106 (K): HA 4.331 4.331 4.645 -0.314 RESID 106 (K): CA 54.455 54.455 54.537 -0.082 RESID 106 (K): CB 33.422 33.422 33.394 0.028 RESID 106 (K): H 6.924 6.924 7.537 -0.613 RESID 107 (E): N 121.771 121.771 125.087 -3.316 RESID 107 (E): HA 4.954 4.954 4.357 0.597 RESID 107 (E): CA 55.602 55.602 56.349 -0.747 RESID 107 (E): CB 31.285 31.285 30.516 0.769 RESID 107 (E): H 8.371 8.371 8.686 -0.315 RESID 108 (K): N 125.216 125.216 121.285 3.931 RESID 108 (K): HA 4.440 4.440 4.399 0.041 RESID 108 (K): CA 55.086 55.086 55.706 -0.620 RESID 108 (K): CB 35.915 35.915 34.361 1.554 RESID 108 (K): H 8.946 8.946 8.031 0.915 RESID 109 (K): N 125.136 125.136 128.211 -3.075 RESID 109 (K): HA 4.636 4.636 4.670 -0.034 RESID 109 (K): CA 55.774 55.774 56.058 -0.284 RESID 109 (K): CB 32.800 32.800 32.555 0.245 RESID 109 (K): H 8.548 8.548 8.516 0.032 RESID 110 (V): N 125.626 125.626 126.476 -0.850 RESID 110 (V): HA 4.076 4.076 4.065 0.011 RESID 110 (V): CA 61.564 61.564 62.040 -0.476 RESID 110 (V): CB 33.892 33.892 33.434 0.459 RESID 110 (V): H 8.850 8.850 8.558 0.292 RESID 111 (N): N 126.837 126.837 127.046 -0.209 RESID 111 (N): HA 5.288 5.288 5.681 -0.393 RESID 111 (N): CA 53.309 53.309 51.788 1.521 RESID 111 (N): CB 40.469 40.469 40.318 0.151 RESID 111 (N): H 8.711 8.711 8.369 0.342 RESID 112 (I): N 125.729 125.729 124.369 1.360 RESID 112 (I): HA 4.384 4.384 4.367 0.017 RESID 112 (I): CA 60.189 60.189 61.189 -1.000 RESID 112 (I): CB 41.852 41.852 41.332 0.520 RESID 112 (I): H 8.931 8.931 8.616 0.315 RESID 113 (D): N 122.734 122.734 127.620 -4.886 RESID 113 (D): HA 5.790 5.790 6.037 -0.247 RESID 113 (D): CA 52.205 52.205 53.457 -1.252 RESID 113 (D): CB 43.521 43.521 44.122 -0.601 RESID 113 (D): H 8.116 8.116 8.466 -0.350 RESID 114 (F): N 116.385 116.385 118.727 -2.342 RESID 114 (F): HA 4.703 4.703 4.841 -0.138 RESID 114 (F): CA 56.462 56.462 56.425 0.037 RESID 114 (F): CB 39.707 39.707 40.114 -0.406 RESID 114 (F): H 8.613 8.613 8.545 0.068 RESID 115 (E): N 124.642 124.642 121.222 3.420 RESID 115 (E): HA 4.793 4.793 4.446 0.347 RESID 115 (E): CA 51.703 51.703 52.857 -1.154 RESID 115 (E): CB 31.125 31.125 29.969 1.156 RESID 115 (E): H 8.591 8.591 8.349 0.242 RESID 116 (P): HA 4.583 4.583 4.236 0.347 RESID 116 (P): CA 62.351 62.351 62.303 0.048 RESID 116 (P): CB 30.962 30.962 32.472 -1.510 RESID 117 (F): N 116.676 116.676 113.285 3.391 RESID 117 (F): HA 4.194 4.194 4.572 -0.378 RESID 117 (F): CA 58.639 58.639 58.206 0.433 RESID 117 (F): CB 38.752 38.752 40.054 -1.302 RESID 117 (F): H 7.842 7.842 8.256 -0.414 RESID 118 (K): N 118.589 118.589 119.671 -1.082 RESID 118 (K): HA 4.183 4.183 4.234 -0.051 RESID 118 (K): CA 52.334 52.334 52.761 -0.427 RESID 118 (K): CB 34.193 34.193 32.310 1.883 RESID 118 (K): H 6.889 6.889 6.811 0.078 RESID 119 (P): HA 4.523 4.523 4.509 0.014 RESID 119 (P): CA 62.616 62.616 62.013 0.603 RESID 119 (P): CB 32.172 32.172 32.477 -0.305 RESID 120 (I): N 121.968 121.968 121.248 0.720 RESID 120 (I): HA 3.906 3.906 4.205 -0.299 RESID 120 (I): CA 60.418 60.418 58.360 2.058 RESID 120 (I): CB 38.805 38.805 38.667 0.138 RESID 120 (I): H 7.440 7.440 7.688 -0.248 RESID 121 (N): N 120.951 120.951 126.170 -5.219 RESID 121 (N): HA 4.632 4.632 4.419 0.213 RESID 121 (N): CA 53.882 53.882 55.413 -1.531 RESID 121 (N): CB 39.298 39.298 38.610 0.688 RESID 121 (N): H 8.112 8.112 8.794 -0.682 RESID 122 (Q): N 118.826 118.826 115.967 2.859 RESID 122 (Q): HA 4.412 4.412 4.489 -0.077 RESID 122 (Q): CA 54.398 54.398 54.870 -0.472 RESID 122 (Q): CB 31.486 31.486 30.861 0.625 RESID 122 (Q): H 7.009 7.009 7.645 -0.636 RESID 123 (F): N 122.795 122.795 118.454 4.341 RESID 123 (F): HA 4.714 4.714 4.458 0.256 RESID 123 (F): CA 57.207 57.207 57.870 -0.663 RESID 123 (F): CB 39.718 39.718 39.043 0.675 RESID 123 (F): H 8.335 8.335 8.461 -0.126 RESID 124 (M): N 126.990 126.990 126.638 0.352 RESID 124 (M): HA 3.984 3.984 4.450 -0.466 RESID 124 (M): CA 54.799 54.799 54.443 0.356 RESID 124 (M): CB 37.330 37.330 36.372 0.958 RESID 124 (M): H 7.992 7.992 8.449 -0.457 RESID 125 (Y): N 122.216 122.216 124.896 -2.680 RESID 125 (Y): HA 4.904 4.904 4.522 0.382 RESID 125 (Y): CA 56.749 56.749 57.264 -0.515 RESID 125 (Y): CB 41.153 41.153 40.359 0.794 RESID 125 (Y): H 7.552 7.552 8.121 -0.569 RESID 126 (F): N 124.584 124.584 118.674 5.910 RESID 126 (F): HA 4.075 4.075 4.667 -0.592 RESID 126 (F): CA 56.405 56.405 56.048 0.357 RESID 126 (F): CB 44.419 44.419 40.685 3.734 RESID 126 (F): H 8.271 8.271 6.688 1.583 RESID 127 (C): N 124.011 124.011 120.144 3.867 RESID 127 (C): HA 4.796 4.796 4.596 0.200 RESID 127 (C): CA 57.840 57.840 57.194 0.646 RESID 127 (C): CB 25.931 25.931 30.897 -4.966 RESID 127 (C): H 8.442 8.442 8.938 -0.496 RESID 128 (D): N 127.486 127.486 121.484 6.002 RESID 128 (D): HA 5.006 5.006 4.529 0.477 RESID 128 (D): CA 52.506 52.506 54.682 -2.176 RESID 128 (D): CB 44.396 44.396 41.750 2.646 RESID 128 (D): H 8.907 8.907 8.506 0.401 RESID 129 (N): N 119.092 119.092 118.319 0.773 RESID 129 (N): HA 4.664 4.664 4.244 0.420 RESID 129 (N): CA 52.735 52.735 54.244 -1.509 RESID 129 (N): CB 37.902 37.902 37.483 0.419 RESID 129 (N): H 9.136 9.136 8.690 0.446 RESID 130 (K): N 114.367 114.367 114.299 0.068 RESID 130 (K): HA 4.163 4.163 4.393 -0.230 RESID 130 (K): CA 54.226 54.226 55.348 -1.122 RESID 130 (K): CB 34.092 34.092 33.627 0.465 RESID 130 (K): H 7.115 7.115 7.115 0.000 RESID 131 (F): N 121.117 121.117 122.695 -1.578 RESID 131 (F): HA 4.515 4.515 4.448 0.067 RESID 131 (F): CA 57.150 57.150 59.554 -2.404 RESID 131 (F): CB 39.089 39.089 39.645 -0.556 RESID 131 (F): H 9.291 9.291 8.850 0.441 RESID 132 (H): N 121.897 121.897 127.471 -5.574 RESID 132 (H): HA 4.383 4.383 4.811 -0.428 RESID 132 (H): CA 56.003 56.003 55.851 0.152 RESID 132 (H): CB 28.343 28.343 30.175 -1.832 RESID 132 (H): H 9.026 9.026 8.367 0.659 RESID 133 (T): N 117.915 117.915 118.094 -0.179 RESID 133 (T): HA 4.612 4.612 4.707 -0.095 RESID 133 (T): CA 61.679 61.679 61.791 -0.112 RESID 133 (T): CB 73.856 73.856 70.384 3.472 RESID 133 (T): H 8.700 8.700 8.415 0.285 RESID 134 (E): N 129.072 129.072 128.367 0.705 RESID 134 (E): HA 3.979 3.979 4.224 -0.245 RESID 134 (E): CA 60.533 60.533 59.464 1.069 RESID 134 (E): CB 27.503 27.503 29.917 -2.414 RESID 134 (E): H 10.805 10.805 8.637 2.168 RESID 135 (A): N 122.099 122.099 122.044 0.055 RESID 135 (A): HA 4.071 4.071 4.053 0.018 RESID 135 (A): CA 54.513 54.513 55.138 -0.625 RESID 135 (A): CB 18.761 18.761 17.760 1.001 RESID 135 (A): H 8.590 8.590 8.647 -0.057 RESID 136 (L): N 116.720 116.720 117.875 -1.155 RESID 136 (L): HA 4.054 4.054 4.023 0.031 RESID 136 (L): CA 56.577 56.577 57.978 -1.401 RESID 136 (L): CB 41.311 41.311 41.476 -0.165 RESID 136 (L): H 7.471 7.471 7.805 -0.334 RESID 137 (T): N 117.177 117.177 113.150 4.027 RESID 137 (T): HA 4.005 4.005 4.078 -0.073 RESID 137 (T): CA 66.610 66.610 65.310 1.300 RESID 137 (T): CB 67.980 67.980 68.818 -0.838 RESID 137 (T): H 8.044 8.044 7.609 0.435 RESID 138 (A): N 124.719 124.719 123.711 1.008 RESID 138 (A): HA 4.001 4.001 4.334 -0.333 RESID 138 (A): CA 54.914 54.914 54.237 0.677 RESID 138 (A): CB 17.497 17.497 18.809 -1.312 RESID 138 (A): H 7.695 7.695 8.029 -0.334 RESID 139 (L): N 120.059 120.059 120.932 -0.873 RESID 139 (L): HA 3.999 3.999 4.032 -0.033 RESID 139 (L): CA 57.494 57.494 57.974 -0.480 RESID 139 (L): CB 41.812 41.812 40.656 1.156 RESID 139 (L): H 7.345 7.345 8.393 -1.048 RESID 140 (L): N 117.771 117.771 119.012 -1.241 RESID 140 (L): HA 3.957 3.957 4.046 -0.089 RESID 140 (L): CA 56.978 56.978 58.581 -1.603 RESID 140 (L): CB 41.239 41.239 40.840 0.399 RESID 140 (L): H 7.748 7.748 7.826 -0.078 RESID 141 (S): N 114.778 114.778 113.040 1.738 RESID 141 (S): HA 4.107 4.107 4.235 -0.128 RESID 141 (S): CA 60.647 60.647 61.322 -0.675 RESID 141 (S): CB 62.650 62.650 62.892 -0.242 RESID 141 (S): H 7.807 7.807 7.633 0.174 RESID 142 (D): N 121.827 121.827 121.332 0.495 RESID 142 (D): HA 4.358 4.358 4.560 -0.202 RESID 142 (D): CA 56.061 56.061 55.990 0.071 RESID 142 (D): CB 40.609 40.609 41.318 -0.709 RESID 142 (D): H 7.878 7.878 8.129 -0.251 RESID 143 (L): N 120.220 120.220 119.556 0.664 RESID 143 (L): HA 3.972 3.972 4.311 -0.339 RESID 143 (L): CA 56.462 56.462 55.898 0.564 RESID 143 (L): CB 42.214 42.214 42.841 -0.627 RESID 143 (L): H 7.846 7.846 8.270 -0.424 N HA C CA CB H RESID 3 (D): -2.160 -0.129 ----- -0.786 -0.993 -0.700 RESID 4 (D): 2.044 -0.720 ----- -0.101 -1.749 0.227 RESID 5 (P): ----- -0.140 ----- -1.284 -0.298 ----- RESID 6 (S): 0.817 -0.015 ----- -1.314 0.617 -0.160 RESID 7 (A): 2.420 -0.164 ----- -0.864 0.550 0.370 RESID 8 (A): 0.529 -0.226 ----- -1.509 0.010 -0.025 RESID 9 (D): 2.164 -0.135 ----- -1.761 0.253 0.050 RESID 10 (R): 1.432 -0.560 ----- -0.838 -0.551 -0.018 RESID 11 (N): 0.593 -0.168 ----- -0.835 -0.497 0.331 RESID 12 (V): 1.316 0.921 ----- -0.550 0.366 -0.054 RESID 13 (E): 1.222 -0.702 ----- 5.744 0.787 0.097 RESID 14 (I): 0.020 0.403 ----- -5.358 -1.291 0.497 RESID 15 (W): 3.295 -0.558 ----- 2.999 -0.256 0.645 RESID 16 (K): -3.062 -0.682 ----- 1.860 0.273 0.210 RESID 17 (I): 1.022 -0.277 ----- -0.669 -1.307 -0.838 RESID 18 (K): 2.510 -0.450 ----- 1.442 0.540 0.508 RESID 19 (K): 0.886 -0.511 ----- 0.549 -0.400 0.002 RESID 20 (L): 0.820 -0.132 ----- 0.020 -0.663 0.173 RESID 21 (I): 0.688 -0.602 ----- 2.798 1.064 0.436 RESID 22 (K): -0.805 -0.291 ----- -0.155 -0.286 -0.233 RESID 23 (S): 0.578 -0.324 ----- 0.765 -0.862 0.404 RESID 24 (L): -0.508 0.432 ----- -1.002 0.060 -0.351 RESID 25 (E): 1.673 -0.293 ----- -0.190 -0.213 0.569 RESID 26 (A): -1.046 -0.249 ----- 0.030 -0.476 -0.279 RESID 27 (A): -1.821 -0.170 ----- -0.681 -0.074 -0.837 RESID 28 (R): 0.352 -0.125 ----- -0.900 0.173 0.745 RESID 29 (G): 1.599 ----- ----- -0.063 ----- -0.052 RESID 30 (N): 4.313 0.005 ----- -1.317 -1.381 -0.044 RESID 31 (G): 4.581 ----- ----- -0.798 ----- -0.529 RESID 32 (T): -1.888 0.402 ----- -0.367 ----- 0.031 RESID 33 (S): -0.762 -0.448 ----- 0.729 -0.046 -0.928 RESID 34 (M): -2.757 -0.077 ----- 0.318 0.331 0.296 RESID 35 (I): 5.608 2.096 ----- 0.185 -1.122 1.207 RESID 36 (S): -1.057 -0.089 ----- -0.288 0.251 0.372 RESID 37 (L): 5.147 0.094 ----- 0.676 0.135 1.308 RESID 38 (I): 12.528 0.012 ----- 0.103 -1.916 0.253 RESID 39 (I): 1.098 -0.203 ----- -0.880 2.128 0.759 RESID 40 (P): ----- -0.374 ----- 5.540 0.324 ----- RESID 41 (P): ----- -0.672 ----- 3.245 0.118 ----- RESID 42 (K): -1.640 -0.315 ----- 0.574 -1.549 -0.465 RESID 43 (D): 1.958 -0.417 ----- -0.580 -1.340 -0.071 RESID 44 (Q): -0.798 -0.033 ----- -0.693 0.247 1.121 RESID 45 (I): 2.914 -0.400 ----- -1.056 -1.992 -0.022 RESID 46 (S): -1.941 -0.303 ----- -0.582 -1.073 0.148 RESID 47 (R): 2.411 -0.260 ----- -0.059 0.727 -0.843 RESID 48 (V): 3.777 -0.782 ----- 0.929 -0.161 -0.122 RESID 49 (A): 0.145 -0.218 ----- 0.187 -0.935 1.064 RESID 50 (K): 1.719 -0.224 ----- 0.064 -0.399 -1.012 RESID 51 (M): 3.261 -0.290 ----- 0.588 -1.581 -0.031 RESID 52 (L): -0.051 -0.656 ----- 0.702 -0.401 0.394 RESID 53 (A): 1.257 0.082 ----- -0.678 -0.631 0.157 RESID 54 (D): 5.295 -0.077 ----- -0.013 -1.893 0.423 RESID 55 (E): 2.638 -0.159 ----- -0.350 -0.383 0.570 RESID 56 (F): 1.828 0.459 ----- 0.116 0.350 0.549 RESID 57 (G): 1.836 ----- ----- 0.015 ----- -0.067 RESID 58 (T): 1.644 -0.113 ----- -0.602 -0.504 0.264 RESID 59 (A): 2.117 -0.285 ----- -0.684 0.340 0.564 RESID 60 (S): -0.442 0.458 ----- 1.377 0.153 -0.266 RESID 61 (N): -2.712 -0.119 ----- -0.354 -0.111 -0.062 RESID 62 (I): 2.288 -0.212 ----- 1.059 -0.553 0.100 RESID 63 (K): 3.560 -0.310 ----- 0.742 0.104 0.109 RESID 64 (S): -3.987 0.076 ----- -1.073 -0.446 -0.445 RESID 65 (R): 3.617 0.390 ----- 0.166 3.243 -0.069 RESID 66 (V): -1.920 -0.009 ----- -1.322 0.316 -0.295 RESID 67 (N): 2.572 0.074 ----- -0.683 -0.200 -0.342 RESID 68 (R): 0.477 -0.309 ----- 0.467 0.533 0.926 RESID 69 (L): -2.652 -0.292 ----- -0.049 -0.005 -0.476 RESID 70 (S): 3.761 -0.100 ----- 0.096 -0.249 -0.025 RESID 71 (V): 3.628 -0.370 ----- 0.670 -0.375 -0.105 RESID 72 (L): -1.208 -0.206 ----- -0.072 -0.363 -0.259 RESID 73 (G): 1.116 ----- ----- 0.190 ----- -0.213 RESID 74 (A): 2.258 -0.059 ----- 1.392 -0.786 0.350 RESID 75 (I): 0.253 -0.335 ----- 0.571 0.337 -0.166 RESID 76 (T): 3.440 0.257 ----- 0.626 0.551 0.392 RESID 77 (S): 0.638 -0.084 ----- 1.198 0.562 0.234 RESID 78 (V): 2.733 -0.253 ----- 0.995 -0.949 0.325 RESID 79 (Q): 0.612 0.053 ----- -0.460 0.305 0.011 RESID 80 (Q): -0.131 -0.326 ----- -0.085 -0.592 0.087 RESID 81 (R): -0.408 -0.182 ----- -1.887 -2.186 -0.188 RESID 82 (L): -3.008 -0.312 ----- -0.898 -0.524 -0.024 RESID 83 (K): -4.475 -0.146 ----- -1.461 -0.038 -0.612 RESID 84 (L): -0.990 -0.157 ----- -1.629 -0.885 -0.498 RESID 85 (Y): 4.252 -0.092 ----- -0.932 0.178 0.217 RESID 86 (N): 3.171 0.045 ----- -0.353 0.314 0.192 RESID 87 (K): -1.965 0.042 ----- -0.562 -0.858 -0.248 RESID 88 (V): 6.149 -0.904 ----- 3.088 1.373 -0.081 RESID 89 (P): ----- -0.431 ----- 1.909 0.789 ----- RESID 90 (P): ----- 0.277 ----- 0.723 0.175 ----- RESID 91 (N): -3.167 0.146 ----- -1.538 -0.329 0.742 RESID 92 (G): 2.533 ----- ----- -1.348 ----- 0.810 RESID 93 (L): -8.686 0.136 ----- -0.568 5.481 0.832 RESID 94 (V): -2.243 -0.354 ----- -1.018 -0.726 0.193 RESID 95 (V): 6.484 -1.042 ----- 1.162 0.864 0.598 RESID 96 (Y): -0.098 -0.272 ----- 0.458 -1.271 -0.618 RESID 97 (C): -2.681 -0.210 ----- -0.930 1.284 0.409 RESID 98 (G): -2.396 ----- ----- 0.667 ----- 0.422 RESID 99 (T): 2.530 -0.437 ----- 0.425 0.029 -0.325 RESID 100 (I): -1.112 -0.085 ----- -0.247 1.015 0.496 RESID 101 (V): -3.450 -0.146 ----- 1.152 -1.568 -0.055 RESID 102 (T): -1.655 -0.037 ----- 0.513 0.968 0.744 RESID 103 (E): 1.037 -0.127 ----- 0.112 -0.299 0.437 RESID 104 (E): -2.936 0.024 ----- 0.156 0.329 -0.057 RESID 105 (G): 1.327 ----- ----- -0.608 ----- -0.054 RESID 106 (K): 0.552 -0.314 ----- -0.082 0.028 -0.613 RESID 107 (E): -3.316 0.597 ----- -0.747 0.769 -0.315 RESID 108 (K): 3.931 0.041 ----- -0.620 1.554 0.915 RESID 109 (K): -3.075 -0.034 ----- -0.284 0.245 0.032 RESID 110 (V): -0.850 0.011 ----- -0.476 0.459 0.292 RESID 111 (N): -0.209 -0.393 ----- 1.521 0.151 0.342 RESID 112 (I): 1.360 0.017 ----- -1.000 0.520 0.315 RESID 113 (D): -4.886 -0.247 ----- -1.252 -0.601 -0.350 RESID 114 (F): -2.342 -0.138 ----- 0.037 -0.406 0.068 RESID 115 (E): 3.420 0.347 ----- -1.154 1.156 0.242 RESID 116 (P): ----- 0.347 ----- 0.048 -1.510 ----- RESID 117 (F): 3.391 -0.378 ----- 0.433 -1.302 -0.414 RESID 118 (K): -1.082 -0.051 ----- -0.427 1.883 0.078 RESID 119 (P): ----- 0.014 ----- 0.603 -0.305 ----- RESID 120 (I): 0.720 -0.299 ----- 2.058 0.138 -0.248 RESID 121 (N): -5.219 0.213 ----- -1.531 0.688 -0.682 RESID 122 (Q): 2.859 -0.077 ----- -0.472 0.625 -0.636 RESID 123 (F): 4.341 0.256 ----- -0.663 0.675 -0.126 RESID 124 (M): 0.352 -0.466 ----- 0.356 0.958 -0.457 RESID 125 (Y): -2.680 0.382 ----- -0.515 0.794 -0.569 RESID 126 (F): 5.910 -0.592 ----- 0.357 3.734 1.583 RESID 127 (C): 3.867 0.200 ----- 0.646 -4.966 -0.496 RESID 128 (D): 6.002 0.477 ----- -2.176 2.646 0.401 RESID 129 (N): 0.773 0.420 ----- -1.509 0.419 0.446 RESID 130 (K): 0.068 -0.230 ----- -1.122 0.465 0.000 RESID 131 (F): -1.578 0.067 ----- -2.404 -0.556 0.441 RESID 132 (H): -5.574 -0.428 ----- 0.152 -1.832 0.659 RESID 133 (T): -0.179 -0.095 ----- -0.112 3.472 0.285 RESID 134 (E): 0.705 -0.245 ----- 1.069 -2.414 2.168 RESID 135 (A): 0.055 0.018 ----- -0.625 1.001 -0.057 RESID 136 (L): -1.155 0.031 ----- -1.401 -0.165 -0.334 RESID 137 (T): 4.027 -0.073 ----- 1.300 -0.838 0.435 RESID 138 (A): 1.008 -0.333 ----- 0.677 -1.312 -0.334 RESID 139 (L): -0.873 -0.033 ----- -0.480 1.156 -1.048 RESID 140 (L): -1.241 -0.089 ----- -1.603 0.399 -0.078 RESID 141 (S): 1.738 -0.128 ----- -0.675 -0.242 0.174 RESID 142 (D): 0.495 -0.202 ----- 0.071 -0.709 -0.251 RESID 143 (L): 0.664 -0.339 ----- 0.564 -0.627 -0.424 DATA CS_STAT_INFO N RMS: 2.923 ppm Count: 135 Average Difference: -0.655 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 149 Average Difference: 0.118 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 142 Average Difference: 0.048 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 133 Average Difference: 0.044 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 135 Average Difference: -0.083 +/- 0.517 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.532 0.432 RESID 2 (A): HA 4.612 4.612 4.512 0.100 RESID 2 (A): CA 52.292 52.292 52.257 0.035 RESID 2 (A): H 8.065 8.065 8.485 -0.420 RESID 3 (D): N 119.188 119.188 117.810 1.378 RESID 3 (D): HA 4.610 4.610 4.755 -0.145 RESID 3 (D): CA 53.882 53.882 54.898 -1.016 RESID 3 (D): CB 40.810 40.810 41.876 -1.066 RESID 3 (D): H 8.203 8.203 8.676 -0.473 RESID 4 (D): N 121.607 121.607 118.531 3.076 RESID 4 (D): HA 4.372 4.372 4.943 -0.571 RESID 4 (D): CA 51.761 51.761 52.594 -0.833 RESID 4 (D): CB 40.910 40.910 42.976 -2.066 RESID 4 (D): H 7.954 7.954 8.200 -0.246 RESID 5 (P): HA 4.252 4.252 4.449 -0.197 RESID 5 (P): CA 63.368 63.368 64.403 -1.035 RESID 5 (P): CB 31.859 31.859 32.034 -0.175 RESID 6 (S): N 115.864 115.864 114.609 1.255 RESID 6 (S): HA 4.252 4.252 4.338 -0.086 RESID 6 (S): CA 58.870 58.870 60.196 -1.326 RESID 6 (S): CB 63.368 63.368 62.168 1.200 RESID 6 (S): H 8.310 8.310 8.407 -0.097 RESID 7 (A): N 125.955 125.955 124.274 1.681 RESID 7 (A): HA 3.999 3.999 4.190 -0.191 RESID 7 (A): CA 53.309 53.309 54.112 -0.803 RESID 7 (A): CB 18.551 18.551 18.113 0.438 RESID 7 (A): H 7.854 7.854 7.586 0.268 RESID 8 (A): N 122.354 122.354 121.805 0.549 RESID 8 (A): HA 3.797 3.797 4.024 -0.227 RESID 8 (A): CA 53.595 53.595 55.050 -1.454 RESID 8 (A): CB 18.452 18.452 18.426 0.026 RESID 8 (A): H 7.910 7.910 7.742 0.168 RESID 9 (D): N 119.431 119.431 117.632 1.799 RESID 9 (D): HA 4.319 4.319 4.451 -0.132 RESID 9 (D): CA 55.143 55.143 56.997 -1.854 RESID 9 (D): CB 40.623 40.623 40.538 0.085 RESID 9 (D): H 7.970 7.970 7.916 0.054 RESID 10 (R): N 122.263 122.263 120.901 1.362 RESID 10 (R): HA 3.836 3.836 4.340 -0.504 RESID 10 (R): CA 57.781 57.781 58.532 -0.751 RESID 10 (R): CB 29.881 29.881 30.555 -0.674 RESID 10 (R): H 8.036 8.036 8.045 -0.009 RESID 11 (N): N 118.325 118.325 117.937 0.388 RESID 11 (N): HA 4.303 4.303 4.446 -0.143 RESID 11 (N): CA 55.143 55.143 55.973 -0.830 RESID 11 (N): CB 37.802 37.802 38.361 -0.559 RESID 11 (N): H 8.077 8.077 7.771 0.306 RESID 12 (V): N 122.103 122.103 120.783 1.320 RESID 12 (V): HA 3.615 3.615 2.698 0.917 RESID 12 (V): CA 65.621 65.621 66.165 -0.544 RESID 12 (V): CB 31.486 31.486 31.145 0.341 RESID 12 (V): H 7.741 7.741 7.788 -0.047 RESID 13 (E): N 120.785 120.785 119.548 1.237 RESID 13 (E): HA 3.234 3.234 3.936 -0.702 RESID 13 (E): CA 65.061 65.061 59.289 5.772 RESID 13 (E): CB 29.768 29.768 28.963 0.805 RESID 13 (E): H 7.751 7.751 7.640 0.111 RESID 14 (I): N 120.199 120.199 120.243 -0.044 RESID 14 (I): HA 3.788 3.788 3.293 0.495 RESID 14 (I): CA 58.182 58.182 63.476 -5.294 RESID 14 (I): CB 34.994 34.994 36.267 -1.273 RESID 14 (I): H 7.650 7.650 7.127 0.523 RESID 15 (W): N 120.828 120.828 117.561 3.267 RESID 15 (W): HA 4.053 4.053 4.589 -0.536 RESID 15 (W): CA 60.590 60.590 57.591 2.999 RESID 15 (W): CB 28.444 28.444 28.670 -0.226 RESID 15 (W): H 7.759 7.759 7.095 0.664 RESID 16 (K): N 119.063 119.063 122.212 -3.149 RESID 16 (K): HA 3.490 3.490 4.156 -0.666 RESID 16 (K): CA 59.969 59.969 58.113 1.856 RESID 16 (K): CB 32.178 32.178 31.963 0.215 RESID 16 (K): H 7.963 7.963 7.712 0.251 RESID 17 (I): N 120.609 120.609 119.492 1.117 RESID 17 (I): HA 3.611 3.611 3.845 -0.234 RESID 17 (I): CA 63.456 63.456 64.514 -1.058 RESID 17 (I): CB 36.298 36.298 37.561 -1.263 RESID 17 (I): H 7.630 7.630 8.458 -0.828 RESID 18 (K): N 121.687 121.687 118.997 2.690 RESID 18 (K): HA 3.583 3.583 4.022 -0.439 RESID 18 (K): CA 60.930 60.930 59.492 1.438 RESID 18 (K): CB 32.082 32.082 31.541 0.541 RESID 18 (K): H 8.297 8.297 7.781 0.516 RESID 19 (K): N 119.253 119.253 118.336 0.917 RESID 19 (K): HA 3.617 3.617 4.148 -0.531 RESID 19 (K): CA 58.985 58.985 58.502 0.483 RESID 19 (K): CB 31.859 31.859 32.363 -0.504 RESID 19 (K): H 7.685 7.685 7.705 -0.020 RESID 20 (L): N 123.001 123.001 121.707 1.294 RESID 20 (L): HA 3.825 3.825 4.069 -0.244 RESID 20 (L): CA 57.781 57.781 57.691 0.090 RESID 20 (L): CB 41.411 41.411 41.857 -0.446 RESID 20 (L): H 7.509 7.509 7.342 0.167 RESID 21 (I): N 119.392 119.392 119.519 -0.127 RESID 21 (I): HA 3.070 3.070 3.742 -0.672 RESID 21 (I): CA 66.495 66.495 63.277 3.218 RESID 21 (I): CB 38.203 38.203 37.040 1.163 RESID 21 (I): H 8.474 8.474 8.339 0.135 RESID 22 (K): N 117.524 117.524 119.460 -1.936 RESID 22 (K): HA 3.806 3.806 4.066 -0.260 RESID 22 (K): CA 58.813 58.813 59.293 -0.480 RESID 22 (K): CB 31.887 31.887 32.200 -0.313 RESID 22 (K): H 7.300 7.300 7.645 -0.345 RESID 23 (S): N 114.880 114.880 114.770 0.110 RESID 23 (S): HA 4.008 4.008 4.297 -0.289 RESID 23 (S): CA 61.106 61.106 61.027 0.079 RESID 23 (S): CB 62.587 62.587 63.437 -0.850 RESID 23 (S): H 7.653 7.653 7.490 0.163 RESID 24 (L): N 121.607 121.607 123.194 -1.587 RESID 24 (L): HA 3.872 3.872 3.436 0.436 RESID 24 (L): CA 56.863 56.863 57.751 -0.888 RESID 24 (L): CB 41.289 41.289 41.301 -0.012 RESID 24 (L): H 8.158 8.158 7.976 0.182 RESID 25 (E): N 119.392 119.392 117.435 1.957 RESID 25 (E): HA 3.881 3.881 4.213 -0.332 RESID 25 (E): CA 58.583 58.583 58.498 0.085 RESID 25 (E): CB 29.180 29.180 29.514 -0.334 RESID 25 (E): H 8.344 8.344 7.762 0.582 RESID 26 (A): N 119.228 119.228 120.604 -1.376 RESID 26 (A): HA 4.117 4.117 4.439 -0.322 RESID 26 (A): CA 51.990 51.990 51.427 0.563 RESID 26 (A): CB 18.953 18.953 19.613 -0.660 RESID 26 (A): H 7.154 7.154 7.495 -0.341 RESID 27 (A): N 121.417 121.417 123.420 -2.003 RESID 27 (A): HA 4.070 4.070 4.590 -0.520 RESID 27 (A): CA 52.468 52.468 51.960 0.508 RESID 27 (A): CB 19.303 19.303 20.306 -1.003 RESID 27 (A): H 6.833 6.833 7.568 -0.735 RESID 28 (R): N 123.986 123.986 122.285 1.701 RESID 28 (R): HA 4.496 4.496 4.582 -0.086 RESID 28 (R): CA 54.169 54.169 55.325 -1.156 RESID 28 (R): CB 32.961 32.961 32.919 0.042 RESID 28 (R): H 8.679 8.679 8.488 0.191 RESID 29 (G): N 109.466 109.466 108.643 0.823 RESID 29 (G): CA 44.389 44.389 44.901 -0.512 RESID 29 (G): H 8.091 8.091 8.309 -0.218 RESID 30 (N): N 120.048 120.048 115.852 4.196 RESID 30 (N): HA 4.655 4.655 4.640 0.015 RESID 30 (N): CA 51.629 51.629 52.995 -1.366 RESID 30 (N): CB 37.802 37.802 39.017 -1.215 RESID 30 (N): H 8.419 8.419 8.429 -0.010 RESID 31 (G): N 110.450 110.450 105.910 4.540 RESID 31 (G): CA 44.686 44.686 45.631 -0.945 RESID 31 (G): H 8.071 8.071 8.623 -0.552 RESID 32 (T): N 112.929 112.929 116.346 -3.417 RESID 32 (T): HA 4.993 4.993 4.566 0.427 RESID 32 (T): CA 59.598 59.598 60.335 -0.737 RESID 32 (T): H 7.747 7.747 7.749 -0.002 RESID 33 (S): N 115.208 115.208 116.192 -0.984 RESID 33 (S): HA 4.335 4.335 4.712 -0.377 RESID 33 (S): CA 58.067 58.067 57.452 0.615 RESID 33 (S): CB 64.572 64.572 65.653 -1.081 RESID 33 (S): H 7.701 7.701 8.652 -0.951 RESID 34 (M): N 120.869 120.869 121.547 -0.678 RESID 34 (M): HA 4.666 4.666 4.722 -0.056 RESID 34 (M): CA 54.799 54.799 54.806 -0.007 RESID 34 (M): CB 34.700 34.700 34.187 0.513 RESID 34 (M): H 8.679 8.679 8.397 0.282 RESID 35 (I): N 126.806 126.806 122.229 4.577 RESID 35 (I): HA 5.170 5.170 3.229 1.941 RESID 35 (I): CA 59.902 59.902 59.732 0.170 RESID 35 (I): CB 39.673 39.673 40.532 -0.859 RESID 35 (I): H 9.562 9.562 8.318 1.244 RESID 36 (S): N 122.217 122.217 123.016 -0.799 RESID 36 (S): HA 4.968 4.968 5.119 -0.151 RESID 36 (S): CA 56.602 56.602 56.864 -0.262 RESID 36 (S): CB 64.572 64.572 64.339 0.233 RESID 36 (S): H 8.422 8.422 8.069 0.353 RESID 37 (L): N 128.938 128.938 123.938 5.000 RESID 37 (L): HA 4.981 4.981 4.901 0.080 RESID 37 (L): CA 53.481 53.481 52.873 0.608 RESID 37 (L): CB 45.376 45.376 45.423 -0.047 RESID 37 (L): H 8.916 8.916 7.625 1.291 RESID 38 (I): N 128.296 128.296 115.222 13.074 RESID 38 (I): HA 4.972 4.972 4.950 0.022 RESID 38 (I): CA 59.845 59.845 59.737 0.108 RESID 38 (I): CB 39.005 39.005 41.072 -2.067 RESID 38 (I): H 8.740 8.740 8.389 0.351 RESID 39 (I): N 125.429 125.429 123.901 1.528 RESID 39 (I): HA 4.399 4.399 4.593 -0.194 RESID 39 (I): CA 57.723 57.723 58.598 -0.875 RESID 39 (I): CB 40.661 40.661 38.426 2.235 RESID 39 (I): H 8.960 8.960 8.027 0.933 RESID 40 (P): HA 4.407 4.407 4.793 -0.386 RESID 40 (P): CA 67.182 67.182 61.504 5.678 RESID 40 (P): CB 31.372 31.372 31.184 0.188 RESID 41 (P): HA 3.821 3.821 4.539 -0.718 RESID 41 (P): CA 67.815 67.815 64.439 3.376 RESID 41 (P): CB 32.177 32.177 31.853 0.324 RESID 42 (K): N 113.683 113.683 117.911 -4.228 RESID 42 (K): HA 3.956 3.956 4.396 -0.440 RESID 42 (K): CA 56.806 56.806 56.397 0.409 RESID 42 (K): CB 30.182 30.182 32.197 -2.015 RESID 42 (K): H 8.004 8.004 8.304 -0.300 RESID 43 (D): N 121.628 121.628 117.786 3.842 RESID 43 (D): HA 4.435 4.435 4.825 -0.390 RESID 43 (D): CA 52.506 52.506 53.327 -0.821 RESID 43 (D): CB 42.215 42.215 43.846 -1.631 RESID 43 (D): H 7.290 7.290 7.432 -0.142 RESID 44 (Q): N 117.587 117.587 118.819 -1.232 RESID 44 (Q): HA 4.537 4.537 4.588 -0.051 RESID 44 (Q): CA 53.939 53.939 54.551 -0.612 RESID 44 (Q): CB 31.544 31.544 31.573 -0.029 RESID 44 (Q): H 9.610 9.610 8.435 1.175 RESID 45 (I): N 126.939 126.939 124.200 2.739 RESID 45 (I): HA 3.301 3.301 3.686 -0.385 RESID 45 (I): CA 63.284 63.284 64.517 -1.233 RESID 45 (I): CB 35.633 35.633 37.513 -1.880 RESID 45 (I): H 8.806 8.806 8.892 -0.086 RESID 46 (S): N 113.239 113.239 114.526 -1.287 RESID 46 (S): HA 3.931 3.931 4.193 -0.262 RESID 46 (S): CA 60.762 60.762 61.433 -0.671 RESID 46 (S): CB 61.464 61.464 62.717 -1.253 RESID 46 (S): H 8.476 8.476 8.333 0.143 RESID 47 (R): N 124.530 124.530 122.521 2.009 RESID 47 (R): HA 3.791 3.791 4.025 -0.234 RESID 47 (R): CA 58.927 58.927 58.796 0.131 RESID 47 (R): CB 30.583 30.583 29.344 1.239 RESID 47 (R): H 6.731 6.731 7.661 -0.930 RESID 48 (V): N 121.935 121.935 118.668 3.267 RESID 48 (V): HA 3.147 3.147 3.683 -0.536 RESID 48 (V): CA 66.208 66.208 66.767 -0.559 RESID 48 (V): CB 31.468 31.468 31.295 0.173 RESID 48 (V): H 7.257 7.257 7.599 -0.342 RESID 49 (A): N 122.345 122.345 120.021 2.324 RESID 49 (A): HA 3.882 3.882 4.024 -0.142 RESID 49 (A): CA 55.143 55.143 54.839 0.305 RESID 49 (A): CB 17.650 17.650 18.254 -0.604 RESID 49 (A): H 8.864 8.864 7.753 1.111 RESID 50 (K): N 120.376 120.376 119.828 0.548 RESID 50 (K): HA 3.903 3.903 4.132 -0.229 RESID 50 (K): CA 58.927 58.927 58.683 0.244 RESID 50 (K): CB 31.586 31.586 32.349 -0.763 RESID 50 (K): H 7.380 7.380 7.875 -0.495 RESID 51 (M): N 121.641 121.641 117.977 3.664 RESID 51 (M): HA 3.935 3.935 4.158 -0.223 RESID 51 (M): CA 58.927 58.927 58.670 0.257 RESID 51 (M): CB 30.734 30.734 32.074 -1.340 RESID 51 (M): H 7.508 7.508 8.050 -0.542 RESID 52 (L): N 120.125 120.125 120.000 0.125 RESID 52 (L): HA 3.657 3.657 4.264 -0.607 RESID 52 (L): CA 57.437 57.437 56.800 0.637 RESID 52 (L): CB 41.554 41.554 41.826 -0.272 RESID 52 (L): H 8.203 8.203 7.755 0.448 RESID 53 (A): N 123.639 123.639 122.334 1.305 RESID 53 (A): HA 3.945 3.945 3.880 0.065 RESID 53 (A): CA 54.799 54.799 55.417 -0.618 RESID 53 (A): CB 17.249 17.249 17.751 -0.502 RESID 53 (A): H 7.775 7.775 7.484 0.291 RESID 54 (D): N 123.165 123.165 118.066 5.099 RESID 54 (D): HA 4.329 4.329 4.418 -0.089 RESID 54 (D): CA 57.207 57.207 56.927 0.280 RESID 54 (D): CB 39.105 39.105 40.812 -1.707 RESID 54 (D): H 8.156 8.156 7.710 0.446 RESID 55 (E): N 122.017 122.017 119.380 2.637 RESID 55 (E): HA 3.876 3.876 4.045 -0.169 RESID 55 (E): CA 58.583 58.583 58.847 -0.264 RESID 55 (E): CB 29.019 29.019 29.358 -0.339 RESID 55 (E): H 8.221 8.221 7.635 0.586 RESID 56 (F): N 123.334 123.334 121.544 1.790 RESID 56 (F): HA 4.681 4.681 4.214 0.467 RESID 56 (F): CA 61.515 61.515 61.406 0.109 RESID 56 (F): CB 39.212 39.212 38.870 0.343 RESID 56 (F): H 8.711 8.711 8.293 0.418 RESID 57 (G): N 107.156 107.156 105.479 1.677 RESID 57 (G): CA 47.483 47.483 47.619 -0.136 RESID 57 (G): H 7.985 7.985 8.087 -0.102 RESID 58 (T): N 118.940 118.940 116.986 1.954 RESID 58 (T): HA 4.062 4.062 4.130 -0.068 RESID 58 (T): CA 65.406 65.406 65.292 0.114 RESID 58 (T): CB 68.408 68.408 68.491 -0.083 RESID 58 (T): H 7.992 7.992 7.726 0.266 RESID 59 (A): N 126.365 126.365 123.734 2.631 RESID 59 (A): HA 3.928 3.928 4.248 -0.320 RESID 59 (A): CA 53.939 53.939 54.593 -0.654 RESID 59 (A): CB 18.151 18.151 17.883 0.268 RESID 59 (A): H 8.351 8.351 7.704 0.647 RESID 60 (S): N 112.435 112.435 112.559 -0.124 RESID 60 (S): HA 4.632 4.632 4.153 0.479 RESID 60 (S): CA 61.220 61.220 59.794 1.426 RESID 60 (S): CB 62.686 62.686 62.904 -0.218 RESID 60 (S): H 7.459 7.459 7.647 -0.188 RESID 61 (N): N 116.971 116.971 118.195 -1.224 RESID 61 (N): HA 4.513 4.513 4.654 -0.141 RESID 61 (N): CA 53.022 53.022 54.084 -1.062 RESID 61 (N): CB 39.005 39.005 39.133 -0.128 RESID 61 (N): H 7.372 7.372 7.442 -0.070 RESID 62 (I): N 123.980 123.980 122.140 1.840 RESID 62 (I): HA 3.636 3.636 3.850 -0.214 RESID 62 (I): CA 63.428 63.428 62.477 0.951 RESID 62 (I): CB 38.430 38.430 38.990 -0.560 RESID 62 (I): H 7.461 7.461 7.303 0.158 RESID 63 (K): N 128.982 128.982 125.809 3.173 RESID 63 (K): HA 3.797 3.797 4.084 -0.287 RESID 63 (K): CA 58.698 58.698 58.240 0.458 RESID 63 (K): CB 32.706 32.706 32.542 0.164 RESID 63 (K): H 8.417 8.417 8.357 0.060 RESID 64 (S): N 114.306 114.306 118.020 -3.714 RESID 64 (S): HA 4.616 4.616 4.569 0.047 RESID 64 (S): CA 56.749 56.749 57.017 -0.268 RESID 64 (S): CB 62.962 62.962 63.349 -0.387 RESID 64 (S): H 7.599 7.599 8.040 -0.441 RESID 65 (R): N 132.125 132.125 128.216 3.909 RESID 65 (R): HA 4.306 4.306 3.881 0.425 RESID 65 (R): CA 59.902 59.902 59.901 0.001 RESID 65 (R): CB 33.098 33.098 29.893 3.205 RESID 65 (R): H 8.689 8.689 8.781 -0.092 RESID 66 (V): N 116.947 116.947 118.905 -1.958 RESID 66 (V): HA 3.551 3.551 3.557 -0.006 RESID 66 (V): CA 65.463 65.463 66.830 -1.367 RESID 66 (V): CB 31.586 31.586 31.234 0.352 RESID 66 (V): H 7.946 7.946 8.227 -0.281 RESID 67 (N): N 119.499 119.499 116.863 2.636 RESID 67 (N): HA 4.412 4.412 4.337 0.075 RESID 67 (N): CA 55.373 55.373 56.046 -0.673 RESID 67 (N): CB 38.036 38.036 38.220 -0.184 RESID 67 (N): H 7.386 7.386 7.717 -0.331 RESID 68 (R): N 122.132 122.132 121.674 0.458 RESID 68 (R): HA 3.594 3.594 3.905 -0.311 RESID 68 (R): CA 59.798 59.798 59.337 0.461 RESID 68 (R): CB 30.559 30.559 30.062 0.497 RESID 68 (R): H 8.566 8.566 7.586 0.980 RESID 69 (L): N 116.564 116.564 118.835 -2.271 RESID 69 (L): HA 3.783 3.783 4.066 -0.283 RESID 69 (L): CA 57.895 57.895 57.939 -0.044 RESID 69 (L): CB 40.609 40.609 40.673 -0.064 RESID 69 (L): H 8.167 8.167 8.549 -0.382 RESID 70 (S): N 116.805 116.805 112.653 4.152 RESID 70 (S): HA 4.132 4.132 4.194 -0.062 RESID 70 (S): CA 61.450 61.450 61.517 -0.067 RESID 70 (S): CB 62.635 62.635 63.021 -0.386 RESID 70 (S): H 7.589 7.589 7.574 0.015 RESID 71 (V): N 124.991 124.991 121.081 3.910 RESID 71 (V): HA 3.483 3.483 3.876 -0.393 RESID 71 (V): CA 66.839 66.839 65.665 1.175 RESID 71 (V): CB 31.649 31.649 31.731 -0.082 RESID 71 (V): H 7.934 7.934 8.105 -0.171 RESID 72 (L): N 118.680 118.680 120.046 -1.366 RESID 72 (L): HA 3.721 3.721 3.998 -0.277 RESID 72 (L): CA 58.239 58.239 58.291 -0.053 RESID 72 (L): CB 40.298 40.298 40.467 -0.169 RESID 72 (L): H 8.354 8.354 8.799 -0.445 RESID 73 (G): N 106.674 106.674 106.045 0.629 RESID 73 (G): CA 46.945 46.945 46.920 0.025 RESID 73 (G): H 8.052 8.052 8.295 -0.243 RESID 74 (A): N 127.313 127.313 124.334 2.979 RESID 74 (A): HA 4.153 4.153 4.029 0.124 RESID 74 (A): CA 55.373 55.373 54.492 0.881 RESID 74 (A): CB 17.806 17.806 18.768 -0.962 RESID 74 (A): H 7.784 7.784 7.375 0.409 RESID 75 (I): N 119.310 119.310 118.918 0.392 RESID 75 (I): HA 3.362 3.362 3.637 -0.275 RESID 75 (I): CA 66.610 66.610 65.825 0.785 RESID 75 (I): CB 38.424 38.424 38.068 0.356 RESID 75 (I): H 8.638 8.638 8.712 -0.074 RESID 76 (T): N 116.205 116.205 112.207 3.998 RESID 76 (T): HA 4.227 4.227 3.893 0.334 RESID 76 (T): CA 66.782 66.782 66.537 0.245 RESID 76 (T): CB 68.478 68.478 68.196 0.282 RESID 76 (T): H 8.317 8.317 7.899 0.418 RESID 77 (S): N 118.405 118.405 117.339 1.066 RESID 77 (S): HA 4.173 4.173 4.196 -0.023 RESID 77 (S): CA 62.482 62.482 61.135 1.347 RESID 77 (S): CB 63.484 63.484 62.745 0.739 RESID 77 (S): H 7.843 7.843 7.584 0.259 RESID 78 (V): N 124.171 124.171 122.806 1.365 RESID 78 (V): HA 3.573 3.573 3.842 -0.269 RESID 78 (V): CA 66.724 66.724 64.824 1.900 RESID 78 (V): CB 30.984 30.984 31.262 -0.278 RESID 78 (V): H 8.153 8.153 7.954 0.199 RESID 79 (Q): N 120.008 120.008 118.628 1.380 RESID 79 (Q): HA 3.929 3.929 3.845 0.084 RESID 79 (Q): CA 59.386 59.386 59.514 -0.127 RESID 79 (Q): CB 28.779 28.779 28.282 0.497 RESID 79 (Q): H 8.688 8.688 8.415 0.273 RESID 80 (Q): N 116.870 116.870 118.501 -1.631 RESID 80 (Q): HA 3.775 3.775 4.038 -0.263 RESID 80 (Q): CA 58.526 58.526 59.388 -0.862 RESID 80 (Q): CB 27.977 27.977 28.461 -0.484 RESID 80 (Q): H 7.850 7.850 7.770 0.080 RESID 81 (R): N 119.074 119.074 119.319 -0.245 RESID 81 (R): HA 3.992 3.992 4.114 -0.122 RESID 81 (R): CA 56.634 56.634 58.833 -2.199 RESID 81 (R): CB 28.322 28.322 29.615 -1.293 RESID 81 (R): H 7.520 7.520 7.635 -0.115 RESID 82 (L): N 117.238 117.238 117.443 -0.205 RESID 82 (L): HA 3.891 3.891 4.354 -0.463 RESID 82 (L): CA 57.437 57.437 57.879 -0.442 RESID 82 (L): CB 40.810 40.810 41.129 -0.319 RESID 82 (L): H 8.189 8.189 8.045 0.144 RESID 83 (K): N 114.899 114.899 119.955 -5.056 RESID 83 (K): HA 3.945 3.945 4.065 -0.120 RESID 83 (K): CA 57.666 57.666 59.114 -1.448 RESID 83 (K): CB 31.987 31.987 31.947 0.040 RESID 83 (K): H 7.064 7.064 7.754 -0.690 RESID 84 (L): N 117.840 117.840 119.391 -1.551 RESID 84 (L): HA 3.873 3.873 4.086 -0.213 RESID 84 (L): CA 55.315 55.315 56.908 -1.593 RESID 84 (L): CB 40.929 40.929 41.009 -0.080 RESID 84 (L): H 7.271 7.271 7.617 -0.346 RESID 85 (Y): N 119.720 119.720 115.692 4.028 RESID 85 (Y): HA 4.255 4.255 4.371 -0.116 RESID 85 (Y): CA 58.067 58.067 59.041 -0.973 RESID 85 (Y): CB 39.068 39.068 38.858 0.210 RESID 85 (Y): H 7.633 7.633 7.274 0.359 RESID 86 (N): N 119.638 119.638 116.608 3.030 RESID 86 (N): HA 4.474 4.474 4.415 0.059 RESID 86 (N): CA 53.882 53.882 54.343 -0.461 RESID 86 (N): CB 38.742 38.742 38.279 0.463 RESID 86 (N): H 8.622 8.622 8.650 -0.028 RESID 87 (K): N 116.321 116.321 117.744 -1.423 RESID 87 (K): HA 4.498 4.498 4.532 -0.034 RESID 87 (K): CA 54.169 54.169 54.908 -0.739 RESID 87 (K): CB 34.673 34.673 36.132 -1.459 RESID 87 (K): H 7.631 7.631 7.855 -0.224 RESID 88 (V): N 125.141 125.141 118.922 6.219 RESID 88 (V): HA 3.622 3.622 4.516 -0.894 RESID 88 (V): CA 61.966 61.966 58.698 3.268 RESID 88 (V): CB 32.288 32.288 31.822 0.466 RESID 88 (V): H 8.357 8.357 8.418 -0.061 RESID 89 (P): HA 4.253 4.253 4.686 -0.433 RESID 89 (P): CA 63.340 63.340 61.323 2.017 RESID 89 (P): CB 31.554 31.554 30.913 0.641 RESID 90 (P): HA 4.500 4.500 4.212 0.288 RESID 90 (P): CA 65.979 65.979 65.159 0.820 RESID 90 (P): CB 32.188 32.188 31.919 0.269 RESID 91 (N): N 112.735 112.735 116.487 -3.752 RESID 91 (N): HA 4.655 4.655 4.447 0.208 RESID 91 (N): CA 51.875 51.875 53.760 -1.885 RESID 91 (N): CB 37.443 37.443 38.267 -0.824 RESID 91 (N): H 9.163 9.163 8.434 0.729 RESID 92 (G): N 108.893 108.893 104.840 4.053 RESID 92 (G): CA 43.441 43.441 44.672 -1.231 RESID 92 (G): H 7.898 7.898 7.065 0.833 RESID 93 (L): N 117.751 117.751 125.500 -7.749 RESID 93 (L): HA 4.324 4.324 4.250 0.074 RESID 93 (L): CA 53.767 53.767 54.063 -0.296 RESID 93 (L): CB 47.527 47.527 42.038 5.489 RESID 93 (L): H 8.508 8.508 7.659 0.849 RESID 94 (V): N 126.296 126.296 128.616 -2.320 RESID 94 (V): HA 4.350 4.350 4.679 -0.329 RESID 94 (V): CA 60.475 60.475 61.270 -0.795 RESID 94 (V): CB 32.168 32.168 32.384 -0.216 RESID 94 (V): H 8.168 8.168 7.856 0.312 RESID 95 (V): N 125.531 125.531 118.483 7.048 RESID 95 (V): HA 4.140 4.140 5.022 -0.882 RESID 95 (V): CA 60.303 60.303 59.637 0.666 RESID 95 (V): CB 35.195 35.195 34.338 0.857 RESID 95 (V): H 8.744 8.744 8.168 0.576 RESID 96 (Y): N 123.577 123.577 123.233 0.344 RESID 96 (Y): HA 5.332 5.332 5.576 -0.244 RESID 96 (Y): CA 56.577 56.577 55.812 0.765 RESID 96 (Y): CB 40.620 40.620 40.941 -0.321 RESID 96 (Y): H 8.698 8.698 9.100 -0.402 RESID 97 (C): N 120.144 120.144 122.944 -2.800 RESID 97 (C): HA 5.548 5.548 5.795 -0.247 RESID 97 (C): CA 56.577 56.577 57.756 -1.179 RESID 97 (C): CB 31.786 31.786 30.513 1.273 RESID 97 (C): H 8.796 8.796 8.338 0.458 RESID 98 (G): N 112.534 112.534 112.850 -0.316 RESID 98 (G): CA 45.798 45.798 45.383 0.415 RESID 98 (G): H 8.776 8.776 8.387 0.389 RESID 99 (T): N 119.083 119.083 116.317 2.766 RESID 99 (T): HA 4.821 4.821 5.437 -0.616 RESID 99 (T): CA 62.294 62.294 61.813 0.481 RESID 99 (T): CB 69.781 69.781 70.866 -1.085 RESID 99 (T): H 8.168 8.168 8.380 -0.212 RESID 100 (I): N 122.250 122.250 124.083 -1.833 RESID 100 (I): HA 4.577 4.577 4.641 -0.064 RESID 100 (I): CA 58.583 58.583 58.689 -0.106 RESID 100 (I): CB 40.509 40.509 40.860 -0.351 RESID 100 (I): H 8.838 8.838 8.541 0.297 RESID 101 (V): N 120.622 120.622 124.354 -3.732 RESID 101 (V): HA 4.650 4.650 4.903 -0.253 RESID 101 (V): CA 60.590 60.590 59.586 1.004 RESID 101 (V): CB 32.889 32.889 34.547 -1.658 RESID 101 (V): H 8.310 8.310 8.462 -0.152 RESID 102 (T): N 118.661 118.661 121.851 -3.190 RESID 102 (T): HA 4.658 4.658 4.574 0.084 RESID 102 (T): CA 60.590 60.590 60.762 -0.172 RESID 102 (T): CB 71.189 71.189 70.333 0.856 RESID 102 (T): H 8.867 8.867 8.206 0.661 RESID 103 (E): N 121.906 121.906 121.468 0.438 RESID 103 (E): HA 3.918 3.918 4.126 -0.208 RESID 103 (E): CA 58.927 58.927 58.833 0.094 RESID 103 (E): CB 28.930 28.930 29.522 -0.592 RESID 103 (E): H 9.243 9.243 8.853 0.390 RESID 104 (E): N 116.013 116.013 117.654 -1.641 RESID 104 (E): HA 4.174 4.174 4.153 0.021 RESID 104 (E): CA 56.233 56.233 56.171 0.062 RESID 104 (E): CB 29.467 29.467 29.225 0.242 RESID 104 (E): H 7.716 7.716 7.790 -0.074 RESID 105 (G): N 109.001 109.001 107.679 1.322 RESID 105 (G): CA 44.705 44.705 45.315 -0.610 RESID 105 (G): H 8.045 8.045 8.017 0.028 RESID 106 (K): N 119.559 119.559 119.222 0.337 RESID 106 (K): HA 4.331 4.331 4.618 -0.287 RESID 106 (K): CA 54.455 54.455 54.521 -0.066 RESID 106 (K): CB 33.422 33.422 33.509 -0.087 RESID 106 (K): H 6.924 6.924 7.566 -0.642 RESID 107 (E): N 121.771 121.771 124.255 -2.484 RESID 107 (E): HA 4.954 4.954 4.349 0.605 RESID 107 (E): CA 55.602 55.602 56.364 -0.762 RESID 107 (E): CB 31.285 31.285 30.737 0.548 RESID 107 (E): H 8.371 8.371 8.728 -0.357 RESID 108 (K): N 125.216 125.216 122.191 3.025 RESID 108 (K): HA 4.440 4.440 4.481 -0.041 RESID 108 (K): CA 55.086 55.086 55.143 -0.057 RESID 108 (K): CB 35.915 35.915 34.780 1.135 RESID 108 (K): H 8.946 8.946 8.367 0.579 RESID 109 (K): N 125.136 125.136 128.982 -3.846 RESID 109 (K): HA 4.636 4.636 4.402 0.234 RESID 109 (K): CA 55.774 55.774 56.419 -0.645 RESID 109 (K): CB 32.800 32.800 32.709 0.091 RESID 109 (K): H 8.548 8.548 8.636 -0.088 RESID 110 (V): N 125.626 125.626 127.881 -2.255 RESID 110 (V): HA 4.076 4.076 4.095 -0.019 RESID 110 (V): CA 61.564 61.564 62.488 -0.924 RESID 110 (V): CB 33.892 33.892 32.037 1.855 RESID 110 (V): H 8.850 8.850 8.995 -0.145 RESID 111 (N): N 126.837 126.837 127.071 -0.234 RESID 111 (N): HA 5.288 5.288 5.310 -0.022 RESID 111 (N): CA 53.309 53.309 52.453 0.856 RESID 111 (N): CB 40.469 40.469 40.608 -0.139 RESID 111 (N): H 8.711 8.711 8.489 0.222 RESID 112 (I): N 125.729 125.729 123.763 1.966 RESID 112 (I): HA 4.384 4.384 4.515 -0.131 RESID 112 (I): CA 60.189 60.189 60.867 -0.678 RESID 112 (I): CB 41.852 41.852 42.106 -0.254 RESID 112 (I): H 8.931 8.931 8.524 0.407 RESID 113 (D): N 122.734 122.734 123.477 -0.743 RESID 113 (D): HA 5.790 5.790 5.929 -0.139 RESID 113 (D): CA 52.205 52.205 53.623 -1.418 RESID 113 (D): CB 43.521 43.521 43.673 -0.152 RESID 113 (D): H 8.116 8.116 8.508 -0.392 RESID 114 (F): N 116.385 116.385 118.039 -1.654 RESID 114 (F): HA 4.703 4.703 4.829 -0.126 RESID 114 (F): CA 56.462 56.462 56.573 -0.111 RESID 114 (F): CB 39.707 39.707 40.849 -1.142 RESID 114 (F): H 8.613 8.613 8.183 0.430 RESID 115 (E): N 124.642 124.642 120.689 3.953 RESID 115 (E): HA 4.793 4.793 4.391 0.402 RESID 115 (E): CA 51.703 51.703 53.421 -1.718 RESID 115 (E): CB 31.125 31.125 29.597 1.528 RESID 115 (E): H 8.591 8.591 8.337 0.254 RESID 116 (P): HA 4.583 4.583 4.244 0.339 RESID 116 (P): CA 62.351 62.351 62.545 -0.194 RESID 116 (P): CB 30.962 30.962 32.259 -1.297 RESID 117 (F): N 116.676 116.676 111.630 5.046 RESID 117 (F): HA 4.194 4.194 4.745 -0.551 RESID 117 (F): CA 58.639 58.639 57.356 1.283 RESID 117 (F): CB 38.752 38.752 40.254 -1.502 RESID 117 (F): H 7.842 7.842 8.200 -0.358 RESID 118 (K): N 118.589 118.589 119.276 -0.687 RESID 118 (K): HA 4.183 4.183 4.346 -0.163 RESID 118 (K): CA 52.334 52.334 52.449 -0.115 RESID 118 (K): CB 34.193 34.193 32.820 1.373 RESID 118 (K): H 6.889 6.889 7.103 -0.214 RESID 119 (P): HA 4.523 4.523 4.487 0.036 RESID 119 (P): CA 62.616 62.616 62.239 0.377 RESID 119 (P): CB 32.172 32.172 32.356 -0.184 RESID 120 (I): N 121.968 121.968 121.647 0.321 RESID 120 (I): HA 3.906 3.906 4.158 -0.252 RESID 120 (I): CA 60.418 60.418 58.962 1.456 RESID 120 (I): CB 38.805 38.805 38.289 0.516 RESID 120 (I): H 7.440 7.440 7.729 -0.288 RESID 121 (N): N 120.951 120.951 124.466 -3.515 RESID 121 (N): HA 4.632 4.632 4.492 0.140 RESID 121 (N): CA 53.882 53.882 54.534 -0.652 RESID 121 (N): CB 39.298 39.298 38.937 0.361 RESID 121 (N): H 8.112 8.112 8.531 -0.419 RESID 122 (Q): N 118.826 118.826 115.385 3.441 RESID 122 (Q): HA 4.412 4.412 4.417 -0.005 RESID 122 (Q): CA 54.398 54.398 54.958 -0.560 RESID 122 (Q): CB 31.486 31.486 31.360 0.126 RESID 122 (Q): H 7.009 7.009 7.564 -0.555 RESID 123 (F): N 122.795 122.795 119.571 3.224 RESID 123 (F): HA 4.714 4.714 4.398 0.316 RESID 123 (F): CA 57.207 57.207 58.144 -0.937 RESID 123 (F): CB 39.718 39.718 38.408 1.310 RESID 123 (F): H 8.335 8.335 8.755 -0.420 RESID 124 (M): N 126.990 126.990 126.060 0.930 RESID 124 (M): HA 3.984 3.984 4.452 -0.468 RESID 124 (M): CA 54.799 54.799 54.324 0.475 RESID 124 (M): CB 37.330 37.330 35.158 2.172 RESID 124 (M): H 7.992 7.992 7.875 0.117 RESID 125 (Y): N 122.216 122.216 123.988 -1.772 RESID 125 (Y): HA 4.904 4.904 4.519 0.385 RESID 125 (Y): CA 56.749 56.749 56.711 0.038 RESID 125 (Y): CB 41.153 41.153 41.036 0.117 RESID 125 (Y): H 7.552 7.552 8.072 -0.520 RESID 126 (F): N 124.584 124.584 118.074 6.510 RESID 126 (F): HA 4.075 4.075 4.656 -0.581 RESID 126 (F): CA 56.405 56.405 55.575 0.830 RESID 126 (F): CB 44.419 44.419 40.918 3.501 RESID 126 (F): H 8.271 8.271 6.688 1.583 RESID 127 (C): N 124.011 124.011 120.173 3.838 RESID 127 (C): HA 4.796 4.796 4.574 0.222 RESID 127 (C): CA 57.840 57.840 58.481 -0.641 RESID 127 (C): CB 25.931 25.931 30.916 -4.985 RESID 127 (C): H 8.442 8.442 8.914 -0.472 RESID 128 (D): N 127.486 127.486 121.430 6.056 RESID 128 (D): HA 5.006 5.006 4.655 0.351 RESID 128 (D): CA 52.506 52.506 54.963 -2.457 RESID 128 (D): CB 44.396 44.396 41.697 2.699 RESID 128 (D): H 8.907 8.907 8.477 0.430 RESID 129 (N): N 119.092 119.092 115.156 3.936 RESID 129 (N): HA 4.664 4.664 4.190 0.474 RESID 129 (N): CA 52.735 52.735 53.939 -1.204 RESID 129 (N): CB 37.902 37.902 36.963 0.939 RESID 129 (N): H 9.136 9.136 8.880 0.256 RESID 130 (K): N 114.367 114.367 113.961 0.406 RESID 130 (K): HA 4.163 4.163 4.414 -0.251 RESID 130 (K): CA 54.226 54.226 55.544 -1.318 RESID 130 (K): CB 34.092 34.092 33.774 0.318 RESID 130 (K): H 7.115 7.115 7.271 -0.156 RESID 131 (F): N 121.117 121.117 122.725 -1.608 RESID 131 (F): HA 4.515 4.515 4.454 0.061 RESID 131 (F): CA 57.150 57.150 59.469 -2.319 RESID 131 (F): CB 39.089 39.089 39.636 -0.547 RESID 131 (F): H 9.291 9.291 8.831 0.460 RESID 132 (H): N 121.897 121.897 125.493 -3.596 RESID 132 (H): HA 4.383 4.383 4.842 -0.459 RESID 132 (H): CA 56.003 56.003 55.839 0.164 RESID 132 (H): CB 28.343 28.343 30.303 -1.960 RESID 132 (H): H 9.026 9.026 8.451 0.575 RESID 133 (T): N 117.915 117.915 118.739 -0.824 RESID 133 (T): HA 4.612 4.612 4.756 -0.144 RESID 133 (T): CA 61.679 61.679 61.548 0.131 RESID 133 (T): CB 73.856 73.856 71.014 2.842 RESID 133 (T): H 8.700 8.700 8.335 0.365 RESID 134 (E): N 129.072 129.072 126.957 2.115 RESID 134 (E): HA 3.979 3.979 4.276 -0.297 RESID 134 (E): CA 60.533 60.533 59.352 1.181 RESID 134 (E): CB 27.503 27.503 29.713 -2.210 RESID 134 (E): H 10.805 10.805 8.626 2.179 RESID 135 (A): N 122.099 122.099 121.929 0.170 RESID 135 (A): HA 4.071 4.071 4.079 -0.008 RESID 135 (A): CA 54.513 54.513 54.842 -0.329 RESID 135 (A): CB 18.761 18.761 17.823 0.938 RESID 135 (A): H 8.590 8.590 8.590 -0.000 RESID 136 (L): N 116.720 116.720 117.384 -0.664 RESID 136 (L): HA 4.054 4.054 4.137 -0.083 RESID 136 (L): CA 56.577 56.577 57.601 -1.024 RESID 136 (L): CB 41.311 41.311 41.725 -0.414 RESID 136 (L): H 7.471 7.471 7.714 -0.243 RESID 137 (T): N 117.177 117.177 113.410 3.767 RESID 137 (T): HA 4.005 4.005 4.043 -0.038 RESID 137 (T): CA 66.610 66.610 65.612 0.998 RESID 137 (T): CB 67.980 67.980 68.970 -0.990 RESID 137 (T): H 8.044 8.044 7.604 0.440 RESID 138 (A): N 124.719 124.719 123.872 0.847 RESID 138 (A): HA 4.001 4.001 4.309 -0.308 RESID 138 (A): CA 54.914 54.914 54.513 0.402 RESID 138 (A): CB 17.497 17.497 18.577 -1.080 RESID 138 (A): H 7.695 7.695 8.350 -0.655 RESID 139 (L): N 120.059 120.059 120.738 -0.679 RESID 139 (L): HA 3.999 3.999 4.005 -0.006 RESID 139 (L): CA 57.494 57.494 58.028 -0.534 RESID 139 (L): CB 41.812 41.812 40.862 0.950 RESID 139 (L): H 7.345 7.345 7.594 -0.249 RESID 140 (L): N 117.771 117.771 119.018 -1.247 RESID 140 (L): HA 3.957 3.957 4.066 -0.109 RESID 140 (L): CA 56.978 56.978 58.532 -1.554 RESID 140 (L): CB 41.239 41.239 40.859 0.380 RESID 140 (L): H 7.748 7.748 7.836 -0.088 RESID 141 (S): N 114.778 114.778 112.997 1.781 RESID 141 (S): HA 4.107 4.107 4.237 -0.130 RESID 141 (S): CA 60.647 60.647 60.689 -0.042 RESID 141 (S): CB 62.650 62.650 62.970 -0.320 RESID 141 (S): H 7.807 7.807 7.380 0.427 RESID 142 (D): N 121.827 121.827 121.091 0.736 RESID 142 (D): HA 4.358 4.358 4.557 -0.199 RESID 142 (D): CA 56.061 56.061 56.123 -0.062 RESID 142 (D): CB 40.609 40.609 41.379 -0.770 RESID 142 (D): H 7.878 7.878 8.080 -0.202 RESID 143 (L): N 120.220 120.220 119.596 0.624 RESID 143 (L): HA 3.972 3.972 4.328 -0.356 RESID 143 (L): CA 56.462 56.462 56.211 0.251 RESID 143 (L): CB 42.214 42.214 43.188 -0.974 RESID 143 (L): H 7.846 7.846 8.338 -0.492 N HA C CA CB H RESID 3 (D): 1.378 -0.145 ----- -1.016 -1.066 -0.473 RESID 4 (D): 3.076 -0.571 ----- -0.833 -2.066 -0.246 RESID 5 (P): ----- -0.197 ----- -1.035 -0.175 ----- RESID 6 (S): 1.255 -0.086 ----- -1.326 1.200 -0.097 RESID 7 (A): 1.681 -0.191 ----- -0.803 0.438 0.268 RESID 8 (A): 0.549 -0.227 ----- -1.454 0.026 0.168 RESID 9 (D): 1.799 -0.132 ----- -1.854 0.085 0.054 RESID 10 (R): 1.362 -0.504 ----- -0.751 -0.674 -0.009 RESID 11 (N): 0.388 -0.143 ----- -0.830 -0.559 0.306 RESID 12 (V): 1.320 0.917 ----- -0.544 0.341 -0.047 RESID 13 (E): 1.237 -0.702 ----- 5.772 0.805 0.111 RESID 14 (I): -0.044 0.495 ----- -5.294 -1.273 0.523 RESID 15 (W): 3.267 -0.536 ----- 2.999 -0.226 0.664 RESID 16 (K): -3.149 -0.666 ----- 1.856 0.215 0.251 RESID 17 (I): 1.117 -0.234 ----- -1.058 -1.263 -0.828 RESID 18 (K): 2.690 -0.439 ----- 1.438 0.541 0.516 RESID 19 (K): 0.917 -0.531 ----- 0.483 -0.504 -0.020 RESID 20 (L): 1.294 -0.244 ----- 0.090 -0.446 0.167 RESID 21 (I): -0.127 -0.672 ----- 3.218 1.163 0.135 RESID 22 (K): -1.936 -0.260 ----- -0.480 -0.313 -0.345 RESID 23 (S): 0.110 -0.289 ----- 0.079 -0.850 0.163 RESID 24 (L): -1.587 0.436 ----- -0.888 -0.012 0.182 RESID 25 (E): 1.957 -0.332 ----- 0.085 -0.334 0.582 RESID 26 (A): -1.376 -0.322 ----- 0.563 -0.660 -0.341 RESID 27 (A): -2.003 -0.520 ----- 0.508 -1.003 -0.735 RESID 28 (R): 1.701 -0.086 ----- -1.156 0.042 0.191 RESID 29 (G): 0.823 ----- ----- -0.512 ----- -0.218 RESID 30 (N): 4.196 0.015 ----- -1.366 -1.215 -0.010 RESID 31 (G): 4.540 ----- ----- -0.945 ----- -0.552 RESID 32 (T): -3.417 0.427 ----- -0.737 ----- -0.002 RESID 33 (S): -0.984 -0.377 ----- 0.615 -1.081 -0.951 RESID 34 (M): -0.678 -0.056 ----- -0.007 0.513 0.282 RESID 35 (I): 4.577 1.941 ----- 0.170 -0.859 1.244 RESID 36 (S): -0.799 -0.151 ----- -0.262 0.233 0.353 RESID 37 (L): 5.000 0.080 ----- 0.608 -0.047 1.291 RESID 38 (I): 13.074 0.022 ----- 0.108 -2.067 0.351 RESID 39 (I): 1.528 -0.194 ----- -0.875 2.235 0.933 RESID 40 (P): ----- -0.386 ----- 5.678 0.188 ----- RESID 41 (P): ----- -0.718 ----- 3.376 0.324 ----- RESID 42 (K): -4.228 -0.440 ----- 0.409 -2.015 -0.300 RESID 43 (D): 3.842 -0.390 ----- -0.821 -1.631 -0.142 RESID 44 (Q): -1.232 -0.051 ----- -0.612 -0.029 1.175 RESID 45 (I): 2.739 -0.385 ----- -1.233 -1.880 -0.086 RESID 46 (S): -1.287 -0.262 ----- -0.671 -1.253 0.143 RESID 47 (R): 2.009 -0.234 ----- 0.131 1.239 -0.930 RESID 48 (V): 3.267 -0.536 ----- -0.559 0.173 -0.342 RESID 49 (A): 2.324 -0.142 ----- 0.305 -0.604 1.111 RESID 50 (K): 0.548 -0.229 ----- 0.244 -0.763 -0.495 RESID 51 (M): 3.664 -0.223 ----- 0.257 -1.340 -0.542 RESID 52 (L): 0.125 -0.607 ----- 0.637 -0.272 0.448 RESID 53 (A): 1.305 0.065 ----- -0.618 -0.502 0.291 RESID 54 (D): 5.099 -0.089 ----- 0.280 -1.707 0.446 RESID 55 (E): 2.637 -0.169 ----- -0.264 -0.339 0.586 RESID 56 (F): 1.790 0.467 ----- 0.109 0.343 0.418 RESID 57 (G): 1.677 ----- ----- -0.136 ----- -0.102 RESID 58 (T): 1.954 -0.068 ----- 0.114 -0.083 0.266 RESID 59 (A): 2.631 -0.320 ----- -0.654 0.268 0.647 RESID 60 (S): -0.124 0.479 ----- 1.426 -0.218 -0.188 RESID 61 (N): -1.224 -0.141 ----- -1.062 -0.128 -0.070 RESID 62 (I): 1.840 -0.214 ----- 0.951 -0.560 0.158 RESID 63 (K): 3.173 -0.287 ----- 0.458 0.164 0.060 RESID 64 (S): -3.714 0.047 ----- -0.268 -0.387 -0.441 RESID 65 (R): 3.909 0.425 ----- 0.001 3.205 -0.092 RESID 66 (V): -1.958 -0.006 ----- -1.367 0.352 -0.281 RESID 67 (N): 2.636 0.075 ----- -0.673 -0.184 -0.331 RESID 68 (R): 0.458 -0.311 ----- 0.461 0.497 0.980 RESID 69 (L): -2.271 -0.283 ----- -0.044 -0.064 -0.382 RESID 70 (S): 4.152 -0.062 ----- -0.067 -0.386 0.015 RESID 71 (V): 3.910 -0.393 ----- 1.175 -0.082 -0.171 RESID 72 (L): -1.366 -0.277 ----- -0.053 -0.169 -0.445 RESID 73 (G): 0.629 ----- ----- 0.025 ----- -0.243 RESID 74 (A): 2.979 0.124 ----- 0.881 -0.962 0.409 RESID 75 (I): 0.392 -0.275 ----- 0.785 0.356 -0.074 RESID 76 (T): 3.998 0.334 ----- 0.245 0.282 0.418 RESID 77 (S): 1.066 -0.023 ----- 1.347 0.739 0.259 RESID 78 (V): 1.365 -0.269 ----- 1.900 -0.278 0.199 RESID 79 (Q): 1.380 0.084 ----- -0.127 0.497 0.273 RESID 80 (Q): -1.631 -0.263 ----- -0.862 -0.484 0.080 RESID 81 (R): -0.245 -0.122 ----- -2.199 -1.293 -0.115 RESID 82 (L): -0.205 -0.463 ----- -0.442 -0.319 0.144 RESID 83 (K): -5.056 -0.120 ----- -1.448 0.040 -0.690 RESID 84 (L): -1.551 -0.213 ----- -1.593 -0.080 -0.346 RESID 85 (Y): 4.028 -0.116 ----- -0.973 0.210 0.359 RESID 86 (N): 3.030 0.059 ----- -0.461 0.463 -0.028 RESID 87 (K): -1.423 -0.034 ----- -0.739 -1.459 -0.224 RESID 88 (V): 6.219 -0.894 ----- 3.268 0.466 -0.061 RESID 89 (P): ----- -0.433 ----- 2.017 0.641 ----- RESID 90 (P): ----- 0.288 ----- 0.820 0.269 ----- RESID 91 (N): -3.752 0.208 ----- -1.885 -0.824 0.729 RESID 92 (G): 4.053 ----- ----- -1.231 ----- 0.833 RESID 93 (L): -7.749 0.074 ----- -0.296 5.489 0.849 RESID 94 (V): -2.320 -0.329 ----- -0.795 -0.216 0.312 RESID 95 (V): 7.048 -0.882 ----- 0.666 0.857 0.576 RESID 96 (Y): 0.344 -0.244 ----- 0.765 -0.321 -0.402 RESID 97 (C): -2.800 -0.247 ----- -1.179 1.273 0.458 RESID 98 (G): -0.316 ----- ----- 0.415 ----- 0.389 RESID 99 (T): 2.766 -0.616 ----- 0.481 -1.085 -0.212 RESID 100 (I): -1.833 -0.064 ----- -0.106 -0.351 0.297 RESID 101 (V): -3.732 -0.253 ----- 1.004 -1.658 -0.152 RESID 102 (T): -3.190 0.084 ----- -0.172 0.856 0.661 RESID 103 (E): 0.438 -0.208 ----- 0.094 -0.592 0.390 RESID 104 (E): -1.641 0.021 ----- 0.062 0.242 -0.074 RESID 105 (G): 1.322 ----- ----- -0.610 ----- 0.028 RESID 106 (K): 0.337 -0.287 ----- -0.066 -0.087 -0.642 RESID 107 (E): -2.484 0.605 ----- -0.762 0.548 -0.357 RESID 108 (K): 3.025 -0.041 ----- -0.057 1.135 0.579 RESID 109 (K): -3.846 0.234 ----- -0.645 0.091 -0.088 RESID 110 (V): -2.255 -0.019 ----- -0.924 1.855 -0.145 RESID 111 (N): -0.234 -0.022 ----- 0.856 -0.139 0.222 RESID 112 (I): 1.966 -0.131 ----- -0.678 -0.254 0.407 RESID 113 (D): -0.743 -0.139 ----- -1.418 -0.152 -0.392 RESID 114 (F): -1.654 -0.126 ----- -0.111 -1.142 0.430 RESID 115 (E): 3.953 0.402 ----- -1.718 1.528 0.254 RESID 116 (P): ----- 0.339 ----- -0.194 -1.297 ----- RESID 117 (F): 5.046 -0.551 ----- 1.283 -1.502 -0.358 RESID 118 (K): -0.687 -0.163 ----- -0.115 1.373 -0.214 RESID 119 (P): ----- 0.036 ----- 0.377 -0.184 ----- RESID 120 (I): 0.321 -0.252 ----- 1.456 0.516 -0.288 RESID 121 (N): -3.515 0.140 ----- -0.652 0.361 -0.419 RESID 122 (Q): 3.441 -0.005 ----- -0.560 0.126 -0.555 RESID 123 (F): 3.224 0.316 ----- -0.937 1.310 -0.420 RESID 124 (M): 0.930 -0.468 ----- 0.475 2.172 0.117 RESID 125 (Y): -1.772 0.385 ----- 0.038 0.117 -0.520 RESID 126 (F): 6.510 -0.581 ----- 0.830 3.501 1.583 RESID 127 (C): 3.838 0.222 ----- -0.641 -4.985 -0.472 RESID 128 (D): 6.056 0.351 ----- -2.457 2.699 0.430 RESID 129 (N): 3.936 0.474 ----- -1.204 0.939 0.256 RESID 130 (K): 0.406 -0.251 ----- -1.318 0.318 -0.156 RESID 131 (F): -1.608 0.061 ----- -2.319 -0.547 0.460 RESID 132 (H): -3.596 -0.459 ----- 0.164 -1.960 0.575 RESID 133 (T): -0.824 -0.144 ----- 0.131 2.842 0.365 RESID 134 (E): 2.115 -0.297 ----- 1.181 -2.210 2.179 RESID 135 (A): 0.170 -0.008 ----- -0.329 0.938 -0.000 RESID 136 (L): -0.664 -0.083 ----- -1.024 -0.414 -0.243 RESID 137 (T): 3.767 -0.038 ----- 0.998 -0.990 0.440 RESID 138 (A): 0.847 -0.308 ----- 0.402 -1.080 -0.655 RESID 139 (L): -0.679 -0.006 ----- -0.534 0.950 -0.249 RESID 140 (L): -1.247 -0.109 ----- -1.554 0.380 -0.088 RESID 141 (S): 1.781 -0.130 ----- -0.042 -0.320 0.427 RESID 142 (D): 0.736 -0.199 ----- -0.062 -0.770 -0.202 RESID 143 (L): 0.624 -0.356 ----- 0.251 -0.974 -0.492 DATA CS_STAT_INFO N RMS: 2.938 ppm Count: 135 Average Difference: -0.847 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 149 Average Difference: 0.113 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.315 ppm Count: 142 Average Difference: 0.075 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 133 Average Difference: 0.070 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 135 Average Difference: -0.086 +/- 0.499 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 129.938 -3.974 RESID 2 (A): HA 4.612 4.612 4.597 0.015 RESID 2 (A): CA 52.292 52.292 52.036 0.256 RESID 2 (A): H 8.065 8.065 8.478 -0.413 RESID 3 (D): N 119.188 119.188 122.176 -2.988 RESID 3 (D): HA 4.610 4.610 4.651 -0.041 RESID 3 (D): CA 53.882 53.882 53.620 0.263 RESID 3 (D): CB 40.810 40.810 41.495 -0.685 RESID 3 (D): H 8.203 8.203 8.678 -0.475 RESID 4 (D): N 121.607 121.607 122.916 -1.309 RESID 4 (D): HA 4.372 4.372 4.632 -0.260 RESID 4 (D): CA 51.761 51.761 53.458 -1.697 RESID 4 (D): CB 40.910 40.910 41.440 -0.530 RESID 4 (D): H 7.954 7.954 8.059 -0.105 RESID 5 (P): HA 4.252 4.252 4.352 -0.100 RESID 5 (P): CA 63.368 63.368 64.980 -1.612 RESID 5 (P): CB 31.859 31.859 32.208 -0.349 RESID 6 (S): N 115.864 115.864 116.040 -0.176 RESID 6 (S): HA 4.252 4.252 4.215 0.037 RESID 6 (S): CA 58.870 58.870 61.407 -2.537 RESID 6 (S): CB 63.368 63.368 62.847 0.520 RESID 6 (S): H 8.310 8.310 8.434 -0.124 RESID 7 (A): N 125.955 125.955 123.577 2.378 RESID 7 (A): HA 3.999 3.999 4.177 -0.178 RESID 7 (A): CA 53.309 53.309 54.138 -0.829 RESID 7 (A): CB 18.551 18.551 17.947 0.604 RESID 7 (A): H 7.854 7.854 8.128 -0.274 RESID 8 (A): N 122.354 122.354 121.120 1.234 RESID 8 (A): HA 3.797 3.797 3.991 -0.194 RESID 8 (A): CA 53.595 53.595 55.124 -1.529 RESID 8 (A): CB 18.452 18.452 18.437 0.015 RESID 8 (A): H 7.910 7.910 8.189 -0.279 RESID 9 (D): N 119.431 119.431 118.058 1.373 RESID 9 (D): HA 4.319 4.319 4.388 -0.069 RESID 9 (D): CA 55.143 55.143 57.886 -2.743 RESID 9 (D): CB 40.623 40.623 40.637 -0.014 RESID 9 (D): H 7.970 7.970 7.984 -0.014 RESID 10 (R): N 122.263 122.263 120.496 1.767 RESID 10 (R): HA 3.836 3.836 4.290 -0.454 RESID 10 (R): CA 57.781 57.781 58.818 -1.037 RESID 10 (R): CB 29.881 29.881 30.076 -0.195 RESID 10 (R): H 8.036 8.036 7.876 0.160 RESID 11 (N): N 118.325 118.325 117.229 1.096 RESID 11 (N): HA 4.303 4.303 4.470 -0.167 RESID 11 (N): CA 55.143 55.143 55.941 -0.798 RESID 11 (N): CB 37.802 37.802 38.552 -0.750 RESID 11 (N): H 8.077 8.077 7.748 0.329 RESID 12 (V): N 122.103 122.103 121.521 0.582 RESID 12 (V): HA 3.615 3.615 2.613 1.002 RESID 12 (V): CA 65.621 65.621 66.437 -0.816 RESID 12 (V): CB 31.486 31.486 31.521 -0.035 RESID 12 (V): H 7.741 7.741 7.629 0.112 RESID 13 (E): N 120.785 120.785 119.424 1.361 RESID 13 (E): HA 3.234 3.234 3.850 -0.616 RESID 13 (E): CA 65.061 65.061 59.401 5.660 RESID 13 (E): CB 29.768 29.768 28.836 0.932 RESID 13 (E): H 7.751 7.751 7.937 -0.186 RESID 14 (I): N 120.199 120.199 120.247 -0.048 RESID 14 (I): HA 3.788 3.788 3.615 0.173 RESID 14 (I): CA 58.182 58.182 63.591 -5.409 RESID 14 (I): CB 34.994 34.994 36.376 -1.382 RESID 14 (I): H 7.650 7.650 7.167 0.483 RESID 15 (W): N 120.828 120.828 117.598 3.230 RESID 15 (W): HA 4.053 4.053 4.632 -0.579 RESID 15 (W): CA 60.590 60.590 57.581 3.009 RESID 15 (W): CB 28.444 28.444 28.702 -0.258 RESID 15 (W): H 7.759 7.759 7.157 0.602 RESID 16 (K): N 119.063 119.063 122.255 -3.192 RESID 16 (K): HA 3.490 3.490 4.166 -0.676 RESID 16 (K): CA 59.969 59.969 58.145 1.823 RESID 16 (K): CB 32.178 32.178 32.047 0.132 RESID 16 (K): H 7.963 7.963 7.732 0.231 RESID 17 (I): N 120.609 120.609 119.481 1.128 RESID 17 (I): HA 3.611 3.611 3.850 -0.239 RESID 17 (I): CA 63.456 63.456 64.371 -0.915 RESID 17 (I): CB 36.298 36.298 37.503 -1.205 RESID 17 (I): H 7.630 7.630 8.474 -0.844 RESID 18 (K): N 121.687 121.687 119.041 2.646 RESID 18 (K): HA 3.583 3.583 4.018 -0.435 RESID 18 (K): CA 60.930 60.930 59.513 1.417 RESID 18 (K): CB 32.082 32.082 31.540 0.543 RESID 18 (K): H 8.297 8.297 7.830 0.467 RESID 19 (K): N 119.253 119.253 118.411 0.842 RESID 19 (K): HA 3.617 3.617 4.159 -0.541 RESID 19 (K): CA 58.985 58.985 58.506 0.479 RESID 19 (K): CB 31.859 31.859 32.382 -0.523 RESID 19 (K): H 7.685 7.685 7.697 -0.012 RESID 20 (L): N 123.001 123.001 121.869 1.132 RESID 20 (L): HA 3.825 3.825 4.060 -0.235 RESID 20 (L): CA 57.781 57.781 57.703 0.077 RESID 20 (L): CB 41.411 41.411 41.813 -0.402 RESID 20 (L): H 7.509 7.509 7.308 0.201 RESID 21 (I): N 119.392 119.392 119.558 -0.166 RESID 21 (I): HA 3.070 3.070 3.784 -0.714 RESID 21 (I): CA 66.495 66.495 63.529 2.966 RESID 21 (I): CB 38.203 38.203 37.024 1.179 RESID 21 (I): H 8.474 8.474 8.292 0.182 RESID 22 (K): N 117.524 117.524 119.253 -1.729 RESID 22 (K): HA 3.806 3.806 4.107 -0.301 RESID 22 (K): CA 58.813 58.813 58.725 0.088 RESID 22 (K): CB 31.887 31.887 32.027 -0.140 RESID 22 (K): H 7.300 7.300 7.593 -0.293 RESID 23 (S): N 114.880 114.880 114.905 -0.025 RESID 23 (S): HA 4.008 4.008 4.348 -0.340 RESID 23 (S): CA 61.106 61.106 60.594 0.512 RESID 23 (S): CB 62.587 62.587 63.487 -0.900 RESID 23 (S): H 7.653 7.653 7.501 0.152 RESID 24 (L): N 121.607 121.607 122.124 -0.517 RESID 24 (L): HA 3.872 3.872 3.396 0.476 RESID 24 (L): CA 56.863 56.863 57.893 -1.030 RESID 24 (L): CB 41.289 41.289 41.381 -0.092 RESID 24 (L): H 8.158 8.158 7.936 0.222 RESID 25 (E): N 119.392 119.392 117.679 1.713 RESID 25 (E): HA 3.881 3.881 4.157 -0.276 RESID 25 (E): CA 58.583 58.583 58.711 -0.128 RESID 25 (E): CB 29.180 29.180 29.392 -0.212 RESID 25 (E): H 8.344 8.344 7.751 0.593 RESID 26 (A): N 119.228 119.228 120.364 -1.136 RESID 26 (A): HA 4.117 4.117 4.360 -0.243 RESID 26 (A): CA 51.990 51.990 51.961 0.029 RESID 26 (A): CB 18.953 18.953 19.256 -0.303 RESID 26 (A): H 7.154 7.154 7.169 -0.015 RESID 27 (A): N 121.417 121.417 123.294 -1.877 RESID 27 (A): HA 4.070 4.070 4.200 -0.130 RESID 27 (A): CA 52.468 52.468 53.214 -0.746 RESID 27 (A): CB 19.303 19.303 19.239 0.064 RESID 27 (A): H 6.833 6.833 7.656 -0.823 RESID 28 (R): N 123.986 123.986 122.097 1.889 RESID 28 (R): HA 4.496 4.496 4.473 0.023 RESID 28 (R): CA 54.169 54.169 55.169 -1.000 RESID 28 (R): CB 32.961 32.961 32.593 0.368 RESID 28 (R): H 8.679 8.679 8.087 0.592 RESID 29 (G): N 109.466 109.466 106.923 2.543 RESID 29 (G): CA 44.389 44.389 44.776 -0.387 RESID 29 (G): H 8.091 8.091 8.201 -0.110 RESID 30 (N): N 120.048 120.048 116.989 3.059 RESID 30 (N): HA 4.655 4.655 4.632 0.023 RESID 30 (N): CA 51.629 51.629 53.009 -1.380 RESID 30 (N): CB 37.802 37.802 39.179 -1.377 RESID 30 (N): H 8.419 8.419 8.619 -0.200 RESID 31 (G): N 110.450 110.450 105.895 4.555 RESID 31 (G): CA 44.686 44.686 45.546 -0.860 RESID 31 (G): H 8.071 8.071 8.584 -0.513 RESID 32 (T): N 112.929 112.929 116.601 -3.672 RESID 32 (T): HA 4.993 4.993 4.677 0.316 RESID 32 (T): CA 59.598 59.598 60.202 -0.604 RESID 32 (T): H 7.747 7.747 7.642 0.105 RESID 33 (S): N 115.208 115.208 115.296 -0.088 RESID 33 (S): HA 4.335 4.335 4.666 -0.331 RESID 33 (S): CA 58.067 58.067 57.460 0.607 RESID 33 (S): CB 64.572 64.572 64.969 -0.397 RESID 33 (S): H 7.701 7.701 8.409 -0.708 RESID 34 (M): N 120.869 120.869 120.316 0.553 RESID 34 (M): HA 4.666 4.666 4.879 -0.213 RESID 34 (M): CA 54.799 54.799 53.320 1.479 RESID 34 (M): CB 34.700 34.700 34.171 0.529 RESID 34 (M): H 8.679 8.679 8.254 0.425 RESID 35 (I): N 126.806 126.806 120.124 6.682 RESID 35 (I): HA 5.170 5.170 3.240 1.930 RESID 35 (I): CA 59.902 59.902 60.156 -0.254 RESID 35 (I): CB 39.673 39.673 41.245 -1.572 RESID 35 (I): H 9.562 9.562 8.022 1.540 RESID 36 (S): N 122.217 122.217 121.421 0.796 RESID 36 (S): HA 4.968 4.968 5.133 -0.165 RESID 36 (S): CA 56.602 56.602 57.474 -0.872 RESID 36 (S): CB 64.572 64.572 64.391 0.180 RESID 36 (S): H 8.422 8.422 8.141 0.281 RESID 37 (L): N 128.938 128.938 124.265 4.673 RESID 37 (L): HA 4.981 4.981 4.873 0.108 RESID 37 (L): CA 53.481 53.481 53.459 0.022 RESID 37 (L): CB 45.376 45.376 45.846 -0.470 RESID 37 (L): H 8.916 8.916 7.759 1.157 RESID 38 (I): N 128.296 128.296 115.496 12.800 RESID 38 (I): HA 4.972 4.972 4.976 -0.004 RESID 38 (I): CA 59.845 59.845 59.586 0.259 RESID 38 (I): CB 39.005 39.005 41.074 -2.069 RESID 38 (I): H 8.740 8.740 8.387 0.353 RESID 39 (I): N 125.429 125.429 123.452 1.977 RESID 39 (I): HA 4.399 4.399 4.600 -0.201 RESID 39 (I): CA 57.723 57.723 58.622 -0.899 RESID 39 (I): CB 40.661 40.661 38.282 2.379 RESID 39 (I): H 8.960 8.960 8.671 0.289 RESID 40 (P): HA 4.407 4.407 4.780 -0.373 RESID 40 (P): CA 67.182 67.182 61.534 5.648 RESID 40 (P): CB 31.372 31.372 31.214 0.158 RESID 41 (P): HA 3.821 3.821 4.519 -0.698 RESID 41 (P): CA 67.815 67.815 64.409 3.406 RESID 41 (P): CB 32.177 32.177 31.781 0.396 RESID 42 (K): N 113.683 113.683 117.798 -4.115 RESID 42 (K): HA 3.956 3.956 4.456 -0.500 RESID 42 (K): CA 56.806 56.806 55.887 0.919 RESID 42 (K): CB 30.182 30.182 32.028 -1.846 RESID 42 (K): H 8.004 8.004 8.471 -0.467 RESID 43 (D): N 121.628 121.628 118.061 3.567 RESID 43 (D): HA 4.435 4.435 4.789 -0.354 RESID 43 (D): CA 52.506 52.506 53.453 -0.947 RESID 43 (D): CB 42.215 42.215 44.040 -1.825 RESID 43 (D): H 7.290 7.290 7.442 -0.152 RESID 44 (Q): N 117.587 117.587 118.265 -0.678 RESID 44 (Q): HA 4.537 4.537 4.627 -0.090 RESID 44 (Q): CA 53.939 53.939 54.426 -0.487 RESID 44 (Q): CB 31.544 31.544 31.178 0.366 RESID 44 (Q): H 9.610 9.610 8.428 1.182 RESID 45 (I): N 126.939 126.939 122.652 4.287 RESID 45 (I): HA 3.301 3.301 3.669 -0.368 RESID 45 (I): CA 63.284 63.284 63.365 -0.082 RESID 45 (I): CB 35.633 35.633 37.379 -1.746 RESID 45 (I): H 8.806 8.806 8.848 -0.042 RESID 46 (S): N 113.239 113.239 114.831 -1.592 RESID 46 (S): HA 3.931 3.931 4.177 -0.246 RESID 46 (S): CA 60.762 60.762 61.721 -0.959 RESID 46 (S): CB 61.464 61.464 62.416 -0.952 RESID 46 (S): H 8.476 8.476 8.194 0.282 RESID 47 (R): N 124.530 124.530 122.519 2.011 RESID 47 (R): HA 3.791 3.791 4.020 -0.229 RESID 47 (R): CA 58.927 58.927 59.028 -0.101 RESID 47 (R): CB 30.583 30.583 29.612 0.971 RESID 47 (R): H 6.731 6.731 7.590 -0.859 RESID 48 (V): N 121.935 121.935 119.340 2.595 RESID 48 (V): HA 3.147 3.147 3.668 -0.521 RESID 48 (V): CA 66.208 66.208 66.770 -0.562 RESID 48 (V): CB 31.468 31.468 31.476 -0.008 RESID 48 (V): H 7.257 7.257 7.574 -0.317 RESID 49 (A): N 122.345 122.345 119.403 2.942 RESID 49 (A): HA 3.882 3.882 4.010 -0.128 RESID 49 (A): CA 55.143 55.143 54.925 0.218 RESID 49 (A): CB 17.650 17.650 18.259 -0.609 RESID 49 (A): H 8.864 8.864 7.721 1.143 RESID 50 (K): N 120.376 120.376 119.858 0.518 RESID 50 (K): HA 3.903 3.903 4.173 -0.270 RESID 50 (K): CA 58.927 58.927 58.703 0.224 RESID 50 (K): CB 31.586 31.586 32.495 -0.909 RESID 50 (K): H 7.380 7.380 7.822 -0.442 RESID 51 (M): N 121.641 121.641 118.069 3.572 RESID 51 (M): HA 3.935 3.935 4.149 -0.214 RESID 51 (M): CA 58.927 58.927 58.666 0.261 RESID 51 (M): CB 30.734 30.734 32.087 -1.353 RESID 51 (M): H 7.508 7.508 8.418 -0.910 RESID 52 (L): N 120.125 120.125 120.083 0.042 RESID 52 (L): HA 3.657 3.657 4.233 -0.576 RESID 52 (L): CA 57.437 57.437 57.117 0.320 RESID 52 (L): CB 41.554 41.554 41.589 -0.035 RESID 52 (L): H 8.203 8.203 7.829 0.374 RESID 53 (A): N 123.639 123.639 122.153 1.486 RESID 53 (A): HA 3.945 3.945 3.871 0.074 RESID 53 (A): CA 54.799 54.799 55.376 -0.577 RESID 53 (A): CB 17.249 17.249 17.766 -0.517 RESID 53 (A): H 7.775 7.775 7.503 0.272 RESID 54 (D): N 123.165 123.165 117.981 5.184 RESID 54 (D): HA 4.329 4.329 4.421 -0.092 RESID 54 (D): CA 57.207 57.207 56.978 0.229 RESID 54 (D): CB 39.105 39.105 40.872 -1.767 RESID 54 (D): H 8.156 8.156 7.713 0.443 RESID 55 (E): N 122.017 122.017 119.403 2.614 RESID 55 (E): HA 3.876 3.876 4.034 -0.158 RESID 55 (E): CA 58.583 58.583 58.939 -0.356 RESID 55 (E): CB 29.019 29.019 29.416 -0.397 RESID 55 (E): H 8.221 8.221 7.624 0.597 RESID 56 (F): N 123.334 123.334 121.227 2.107 RESID 56 (F): HA 4.681 4.681 4.293 0.388 RESID 56 (F): CA 61.515 61.515 61.240 0.275 RESID 56 (F): CB 39.212 39.212 38.950 0.262 RESID 56 (F): H 8.711 8.711 8.308 0.403 RESID 57 (G): N 107.156 107.156 105.955 1.201 RESID 57 (G): CA 47.483 47.483 47.680 -0.197 RESID 57 (G): H 7.985 7.985 8.024 -0.039 RESID 58 (T): N 118.940 118.940 116.610 2.330 RESID 58 (T): HA 4.062 4.062 4.110 -0.048 RESID 58 (T): CA 65.406 65.406 65.624 -0.218 RESID 58 (T): CB 68.408 68.408 68.370 0.038 RESID 58 (T): H 7.992 7.992 7.714 0.278 RESID 59 (A): N 126.365 126.365 124.022 2.343 RESID 59 (A): HA 3.928 3.928 4.225 -0.297 RESID 59 (A): CA 53.939 53.939 54.666 -0.727 RESID 59 (A): CB 18.151 18.151 17.841 0.310 RESID 59 (A): H 8.351 8.351 7.601 0.750 RESID 60 (S): N 112.435 112.435 112.569 -0.134 RESID 60 (S): HA 4.632 4.632 4.157 0.475 RESID 60 (S): CA 61.220 61.220 59.871 1.349 RESID 60 (S): CB 62.686 62.686 62.874 -0.188 RESID 60 (S): H 7.459 7.459 7.663 -0.204 RESID 61 (N): N 116.971 116.971 119.050 -2.079 RESID 61 (N): HA 4.513 4.513 4.696 -0.183 RESID 61 (N): CA 53.022 53.022 53.813 -0.791 RESID 61 (N): CB 39.005 39.005 39.233 -0.227 RESID 61 (N): H 7.372 7.372 7.445 -0.073 RESID 62 (I): N 123.980 123.980 121.690 2.290 RESID 62 (I): HA 3.636 3.636 3.847 -0.211 RESID 62 (I): CA 63.428 63.428 62.369 1.059 RESID 62 (I): CB 38.430 38.430 38.974 -0.544 RESID 62 (I): H 7.461 7.461 7.358 0.103 RESID 63 (K): N 128.982 128.982 125.466 3.516 RESID 63 (K): HA 3.797 3.797 4.127 -0.330 RESID 63 (K): CA 58.698 58.698 57.850 0.848 RESID 63 (K): CB 32.706 32.706 32.565 0.141 RESID 63 (K): H 8.417 8.417 8.316 0.101 RESID 64 (S): N 114.306 114.306 118.380 -4.074 RESID 64 (S): HA 4.616 4.616 4.531 0.085 RESID 64 (S): CA 56.749 56.749 57.949 -1.200 RESID 64 (S): CB 62.962 62.962 63.087 -0.125 RESID 64 (S): H 7.599 7.599 8.019 -0.420 RESID 65 (R): N 132.125 132.125 128.431 3.694 RESID 65 (R): HA 4.306 4.306 3.893 0.413 RESID 65 (R): CA 59.902 59.902 59.825 0.077 RESID 65 (R): CB 33.098 33.098 29.929 3.169 RESID 65 (R): H 8.689 8.689 8.679 0.010 RESID 66 (V): N 116.947 116.947 118.922 -1.975 RESID 66 (V): HA 3.551 3.551 3.564 -0.013 RESID 66 (V): CA 65.463 65.463 66.798 -1.335 RESID 66 (V): CB 31.586 31.586 31.268 0.318 RESID 66 (V): H 7.946 7.946 8.224 -0.278 RESID 67 (N): N 119.499 119.499 117.139 2.360 RESID 67 (N): HA 4.412 4.412 4.328 0.084 RESID 67 (N): CA 55.373 55.373 56.190 -0.817 RESID 67 (N): CB 38.036 38.036 38.262 -0.226 RESID 67 (N): H 7.386 7.386 7.737 -0.351 RESID 68 (R): N 122.132 122.132 121.638 0.494 RESID 68 (R): HA 3.594 3.594 3.925 -0.331 RESID 68 (R): CA 59.798 59.798 59.387 0.411 RESID 68 (R): CB 30.559 30.559 29.952 0.607 RESID 68 (R): H 8.566 8.566 7.742 0.824 RESID 69 (L): N 116.564 116.564 118.118 -1.554 RESID 69 (L): HA 3.783 3.783 4.196 -0.413 RESID 69 (L): CA 57.895 57.895 57.200 0.695 RESID 69 (L): CB 40.609 40.609 40.540 0.069 RESID 69 (L): H 8.167 8.167 8.652 -0.485 RESID 70 (S): N 116.805 116.805 114.705 2.100 RESID 70 (S): HA 4.132 4.132 4.316 -0.184 RESID 70 (S): CA 61.450 61.450 61.352 0.098 RESID 70 (S): CB 62.635 62.635 63.138 -0.503 RESID 70 (S): H 7.589 7.589 7.866 -0.277 RESID 71 (V): N 124.991 124.991 122.356 2.635 RESID 71 (V): HA 3.483 3.483 4.028 -0.545 RESID 71 (V): CA 66.839 66.839 64.273 2.566 RESID 71 (V): CB 31.649 31.649 31.849 -0.200 RESID 71 (V): H 7.934 7.934 7.846 0.088 RESID 72 (L): N 118.680 118.680 121.290 -2.610 RESID 72 (L): HA 3.721 3.721 4.289 -0.568 RESID 72 (L): CA 58.239 58.239 57.815 0.424 RESID 72 (L): CB 40.298 40.298 41.320 -1.022 RESID 72 (L): H 8.354 8.354 8.734 -0.380 RESID 73 (G): N 106.674 106.674 105.991 0.683 RESID 73 (G): CA 46.945 46.945 46.933 0.012 RESID 73 (G): H 8.052 8.052 8.036 0.016 RESID 74 (A): N 127.313 127.313 124.142 3.171 RESID 74 (A): HA 4.153 4.153 4.040 0.113 RESID 74 (A): CA 55.373 55.373 54.675 0.698 RESID 74 (A): CB 17.806 17.806 18.717 -0.911 RESID 74 (A): H 7.784 7.784 7.446 0.338 RESID 75 (I): N 119.310 119.310 118.779 0.531 RESID 75 (I): HA 3.362 3.362 3.651 -0.289 RESID 75 (I): CA 66.610 66.610 65.488 1.122 RESID 75 (I): CB 38.424 38.424 38.146 0.278 RESID 75 (I): H 8.638 8.638 7.770 0.868 RESID 76 (T): N 116.205 116.205 112.021 4.184 RESID 76 (T): HA 4.227 4.227 3.915 0.312 RESID 76 (T): CA 66.782 66.782 66.557 0.225 RESID 76 (T): CB 68.478 68.478 68.311 0.166 RESID 76 (T): H 8.317 8.317 7.940 0.377 RESID 77 (S): N 118.405 118.405 116.943 1.462 RESID 77 (S): HA 4.173 4.173 4.295 -0.122 RESID 77 (S): CA 62.482 62.482 60.950 1.532 RESID 77 (S): CB 63.484 63.484 62.988 0.496 RESID 77 (S): H 7.843 7.843 7.646 0.197 RESID 78 (V): N 124.171 124.171 123.084 1.087 RESID 78 (V): HA 3.573 3.573 3.711 -0.138 RESID 78 (V): CA 66.724 66.724 66.650 0.074 RESID 78 (V): CB 30.984 30.984 31.958 -0.974 RESID 78 (V): H 8.153 8.153 7.856 0.297 RESID 79 (Q): N 120.008 120.008 118.516 1.492 RESID 79 (Q): HA 3.929 3.929 3.830 0.099 RESID 79 (Q): CA 59.386 59.386 59.372 0.014 RESID 79 (Q): CB 28.779 28.779 28.420 0.359 RESID 79 (Q): H 8.688 8.688 8.487 0.201 RESID 80 (Q): N 116.870 116.870 118.156 -1.286 RESID 80 (Q): HA 3.775 3.775 4.028 -0.253 RESID 80 (Q): CA 58.526 58.526 59.298 -0.772 RESID 80 (Q): CB 27.977 27.977 28.316 -0.339 RESID 80 (Q): H 7.850 7.850 7.820 0.030 RESID 81 (R): N 119.074 119.074 120.105 -1.031 RESID 81 (R): HA 3.992 3.992 4.092 -0.100 RESID 81 (R): CA 56.634 56.634 58.971 -2.337 RESID 81 (R): CB 28.322 28.322 29.677 -1.355 RESID 81 (R): H 7.520 7.520 7.653 -0.133 RESID 82 (L): N 117.238 117.238 117.798 -0.560 RESID 82 (L): HA 3.891 3.891 4.334 -0.443 RESID 82 (L): CA 57.437 57.437 57.693 -0.256 RESID 82 (L): CB 40.810 40.810 41.071 -0.261 RESID 82 (L): H 8.189 8.189 7.870 0.319 RESID 83 (K): N 114.899 114.899 120.022 -5.123 RESID 83 (K): HA 3.945 3.945 4.094 -0.149 RESID 83 (K): CA 57.666 57.666 58.989 -1.323 RESID 83 (K): CB 31.987 31.987 32.088 -0.101 RESID 83 (K): H 7.064 7.064 7.761 -0.697 RESID 84 (L): N 117.840 117.840 118.216 -0.376 RESID 84 (L): HA 3.873 3.873 4.117 -0.244 RESID 84 (L): CA 55.315 55.315 56.220 -0.905 RESID 84 (L): CB 40.929 40.929 41.588 -0.659 RESID 84 (L): H 7.271 7.271 7.681 -0.410 RESID 85 (Y): N 119.720 119.720 115.189 4.531 RESID 85 (Y): HA 4.255 4.255 4.407 -0.152 RESID 85 (Y): CA 58.067 58.067 59.362 -1.296 RESID 85 (Y): CB 39.068 39.068 39.524 -0.456 RESID 85 (Y): H 7.633 7.633 7.239 0.394 RESID 86 (N): N 119.638 119.638 115.066 4.572 RESID 86 (N): HA 4.474 4.474 4.402 0.072 RESID 86 (N): CA 53.882 53.882 54.331 -0.449 RESID 86 (N): CB 38.742 38.742 37.999 0.743 RESID 86 (N): H 8.622 8.622 8.669 -0.047 RESID 87 (K): N 116.321 116.321 117.670 -1.349 RESID 87 (K): HA 4.498 4.498 4.563 -0.065 RESID 87 (K): CA 54.169 54.169 54.619 -0.450 RESID 87 (K): CB 34.673 34.673 35.912 -1.239 RESID 87 (K): H 7.631 7.631 7.921 -0.290 RESID 88 (V): N 125.141 125.141 118.568 6.573 RESID 88 (V): HA 3.622 3.622 4.493 -0.871 RESID 88 (V): CA 61.966 61.966 57.088 4.878 RESID 88 (V): CB 32.288 32.288 30.368 1.920 RESID 88 (V): H 8.357 8.357 8.380 -0.023 RESID 89 (P): HA 4.253 4.253 4.748 -0.495 RESID 89 (P): CA 63.340 63.340 61.502 1.838 RESID 89 (P): CB 31.554 31.554 31.001 0.553 RESID 90 (P): HA 4.500 4.500 4.214 0.286 RESID 90 (P): CA 65.979 65.979 65.145 0.834 RESID 90 (P): CB 32.188 32.188 32.046 0.142 RESID 91 (N): N 112.735 112.735 115.701 -2.966 RESID 91 (N): HA 4.655 4.655 4.452 0.203 RESID 91 (N): CA 51.875 51.875 53.278 -1.403 RESID 91 (N): CB 37.443 37.443 38.117 -0.674 RESID 91 (N): H 9.163 9.163 8.325 0.838 RESID 92 (G): N 108.893 108.893 106.679 2.214 RESID 92 (G): CA 43.441 43.441 44.837 -1.396 RESID 92 (G): H 7.898 7.898 7.131 0.767 RESID 93 (L): N 117.751 117.751 126.883 -9.132 RESID 93 (L): HA 4.324 4.324 4.182 0.142 RESID 93 (L): CA 53.767 53.767 54.568 -0.801 RESID 93 (L): CB 47.527 47.527 42.243 5.284 RESID 93 (L): H 8.508 8.508 7.672 0.836 RESID 94 (V): N 126.296 126.296 127.780 -1.484 RESID 94 (V): HA 4.350 4.350 4.805 -0.455 RESID 94 (V): CA 60.475 60.475 60.791 -0.316 RESID 94 (V): CB 32.168 32.168 32.713 -0.545 RESID 94 (V): H 8.168 8.168 7.957 0.211 RESID 95 (V): N 125.531 125.531 117.535 7.996 RESID 95 (V): HA 4.140 4.140 5.023 -0.883 RESID 95 (V): CA 60.303 60.303 59.895 0.408 RESID 95 (V): CB 35.195 35.195 34.753 0.442 RESID 95 (V): H 8.744 8.744 8.503 0.241 RESID 96 (Y): N 123.577 123.577 122.961 0.616 RESID 96 (Y): HA 5.332 5.332 5.645 -0.313 RESID 96 (Y): CA 56.577 56.577 55.828 0.749 RESID 96 (Y): CB 40.620 40.620 41.911 -1.291 RESID 96 (Y): H 8.698 8.698 9.210 -0.512 RESID 97 (C): N 120.144 120.144 122.587 -2.443 RESID 97 (C): HA 5.548 5.548 5.801 -0.253 RESID 97 (C): CA 56.577 56.577 57.910 -1.333 RESID 97 (C): CB 31.786 31.786 30.858 0.928 RESID 97 (C): H 8.796 8.796 8.371 0.425 RESID 98 (G): N 112.534 112.534 112.719 -0.185 RESID 98 (G): CA 45.798 45.798 45.176 0.622 RESID 98 (G): H 8.776 8.776 8.532 0.244 RESID 99 (T): N 119.083 119.083 116.742 2.341 RESID 99 (T): HA 4.821 4.821 5.248 -0.427 RESID 99 (T): CA 62.294 62.294 61.535 0.758 RESID 99 (T): CB 69.781 69.781 70.658 -0.877 RESID 99 (T): H 8.168 8.168 8.323 -0.155 RESID 100 (I): N 122.250 122.250 123.914 -1.664 RESID 100 (I): HA 4.577 4.577 4.606 -0.029 RESID 100 (I): CA 58.583 58.583 58.463 0.120 RESID 100 (I): CB 40.509 40.509 40.332 0.177 RESID 100 (I): H 8.838 8.838 8.722 0.116 RESID 101 (V): N 120.622 120.622 124.461 -3.839 RESID 101 (V): HA 4.650 4.650 4.848 -0.198 RESID 101 (V): CA 60.590 60.590 59.307 1.283 RESID 101 (V): CB 32.889 32.889 34.697 -1.808 RESID 101 (V): H 8.310 8.310 8.342 -0.032 RESID 102 (T): N 118.661 118.661 121.167 -2.506 RESID 102 (T): HA 4.658 4.658 4.675 -0.017 RESID 102 (T): CA 60.590 60.590 59.973 0.617 RESID 102 (T): CB 71.189 71.189 70.601 0.588 RESID 102 (T): H 8.867 8.867 8.146 0.721 RESID 103 (E): N 121.906 121.906 121.759 0.147 RESID 103 (E): HA 3.918 3.918 4.046 -0.128 RESID 103 (E): CA 58.927 58.927 58.899 0.028 RESID 103 (E): CB 28.930 28.930 29.262 -0.332 RESID 103 (E): H 9.243 9.243 8.751 0.492 RESID 104 (E): N 116.013 116.013 119.001 -2.988 RESID 104 (E): HA 4.174 4.174 4.145 0.029 RESID 104 (E): CA 56.233 56.233 56.099 0.134 RESID 104 (E): CB 29.467 29.467 29.151 0.317 RESID 104 (E): H 7.716 7.716 7.779 -0.062 RESID 105 (G): N 109.001 109.001 107.661 1.340 RESID 105 (G): CA 44.705 44.705 45.301 -0.596 RESID 105 (G): H 8.045 8.045 7.975 0.070 RESID 106 (K): N 119.559 119.559 118.982 0.577 RESID 106 (K): HA 4.331 4.331 4.661 -0.330 RESID 106 (K): CA 54.455 54.455 54.414 0.041 RESID 106 (K): CB 33.422 33.422 33.737 -0.315 RESID 106 (K): H 6.924 6.924 7.545 -0.621 RESID 107 (E): N 121.771 121.771 124.236 -2.465 RESID 107 (E): HA 4.954 4.954 4.331 0.623 RESID 107 (E): CA 55.602 55.602 56.578 -0.976 RESID 107 (E): CB 31.285 31.285 30.648 0.637 RESID 107 (E): H 8.371 8.371 8.730 -0.359 RESID 108 (K): N 125.216 125.216 121.592 3.624 RESID 108 (K): HA 4.440 4.440 4.410 0.030 RESID 108 (K): CA 55.086 55.086 55.526 -0.440 RESID 108 (K): CB 35.915 35.915 34.601 1.314 RESID 108 (K): H 8.946 8.946 8.028 0.918 RESID 109 (K): N 125.136 125.136 129.283 -4.147 RESID 109 (K): HA 4.636 4.636 4.584 0.052 RESID 109 (K): CA 55.774 55.774 56.143 -0.369 RESID 109 (K): CB 32.800 32.800 32.385 0.415 RESID 109 (K): H 8.548 8.548 8.558 -0.010 RESID 110 (V): N 125.626 125.626 127.124 -1.498 RESID 110 (V): HA 4.076 4.076 4.077 -0.000 RESID 110 (V): CA 61.564 61.564 62.127 -0.562 RESID 110 (V): CB 33.892 33.892 33.426 0.466 RESID 110 (V): H 8.850 8.850 8.367 0.483 RESID 111 (N): N 126.837 126.837 127.017 -0.180 RESID 111 (N): HA 5.288 5.288 5.691 -0.403 RESID 111 (N): CA 53.309 53.309 51.883 1.426 RESID 111 (N): CB 40.469 40.469 40.182 0.287 RESID 111 (N): H 8.711 8.711 8.353 0.358 RESID 112 (I): N 125.729 125.729 123.375 2.354 RESID 112 (I): HA 4.384 4.384 4.389 -0.005 RESID 112 (I): CA 60.189 60.189 60.998 -0.809 RESID 112 (I): CB 41.852 41.852 42.319 -0.467 RESID 112 (I): H 8.931 8.931 8.855 0.076 RESID 113 (D): N 122.734 122.734 126.526 -3.792 RESID 113 (D): HA 5.790 5.790 5.802 -0.012 RESID 113 (D): CA 52.205 52.205 53.877 -1.672 RESID 113 (D): CB 43.521 43.521 43.712 -0.191 RESID 113 (D): H 8.116 8.116 8.447 -0.331 RESID 114 (F): N 116.385 116.385 119.761 -3.376 RESID 114 (F): HA 4.703 4.703 4.996 -0.293 RESID 114 (F): CA 56.462 56.462 56.811 -0.349 RESID 114 (F): CB 39.707 39.707 39.939 -0.232 RESID 114 (F): H 8.613 8.613 8.190 0.423 RESID 115 (E): N 124.642 124.642 121.941 2.701 RESID 115 (E): HA 4.793 4.793 4.482 0.311 RESID 115 (E): CA 51.703 51.703 52.573 -0.870 RESID 115 (E): CB 31.125 31.125 29.856 1.269 RESID 115 (E): H 8.591 8.591 8.458 0.133 RESID 116 (P): HA 4.583 4.583 4.208 0.375 RESID 116 (P): CA 62.351 62.351 62.229 0.122 RESID 116 (P): CB 30.962 30.962 32.253 -1.291 RESID 117 (F): N 116.676 116.676 113.189 3.487 RESID 117 (F): HA 4.194 4.194 4.548 -0.354 RESID 117 (F): CA 58.639 58.639 58.332 0.307 RESID 117 (F): CB 38.752 38.752 40.265 -1.513 RESID 117 (F): H 7.842 7.842 8.103 -0.261 RESID 118 (K): N 118.589 118.589 119.095 -0.506 RESID 118 (K): HA 4.183 4.183 4.315 -0.132 RESID 118 (K): CA 52.334 52.334 52.528 -0.194 RESID 118 (K): CB 34.193 34.193 32.377 1.817 RESID 118 (K): H 6.889 6.889 7.032 -0.143 RESID 119 (P): HA 4.523 4.523 4.529 -0.006 RESID 119 (P): CA 62.616 62.616 62.082 0.534 RESID 119 (P): CB 32.172 32.172 32.444 -0.272 RESID 120 (I): N 121.968 121.968 122.602 -0.634 RESID 120 (I): HA 3.906 3.906 4.159 -0.253 RESID 120 (I): CA 60.418 60.418 58.559 1.859 RESID 120 (I): CB 38.805 38.805 38.039 0.766 RESID 120 (I): H 7.440 7.440 7.670 -0.230 RESID 121 (N): N 120.951 120.951 127.044 -6.093 RESID 121 (N): HA 4.632 4.632 4.373 0.259 RESID 121 (N): CA 53.882 53.882 55.209 -1.327 RESID 121 (N): CB 39.298 39.298 38.601 0.697 RESID 121 (N): H 8.112 8.112 8.754 -0.642 RESID 122 (Q): N 118.826 118.826 115.557 3.269 RESID 122 (Q): HA 4.412 4.412 4.485 -0.073 RESID 122 (Q): CA 54.398 54.398 54.674 -0.276 RESID 122 (Q): CB 31.486 31.486 31.855 -0.369 RESID 122 (Q): H 7.009 7.009 7.677 -0.668 RESID 123 (F): N 122.795 122.795 119.779 3.016 RESID 123 (F): HA 4.714 4.714 4.482 0.232 RESID 123 (F): CA 57.207 57.207 58.286 -1.079 RESID 123 (F): CB 39.718 39.718 39.082 0.636 RESID 123 (F): H 8.335 8.335 8.948 -0.613 RESID 124 (M): N 126.990 126.990 126.639 0.351 RESID 124 (M): HA 3.984 3.984 4.459 -0.475 RESID 124 (M): CA 54.799 54.799 54.392 0.407 RESID 124 (M): CB 37.330 37.330 36.303 1.027 RESID 124 (M): H 7.992 7.992 8.509 -0.517 RESID 125 (Y): N 122.216 122.216 125.062 -2.846 RESID 125 (Y): HA 4.904 4.904 4.487 0.417 RESID 125 (Y): CA 56.749 56.749 57.209 -0.460 RESID 125 (Y): CB 41.153 41.153 40.333 0.820 RESID 125 (Y): H 7.552 7.552 8.129 -0.577 RESID 126 (F): N 124.584 124.584 118.344 6.240 RESID 126 (F): HA 4.075 4.075 4.822 -0.747 RESID 126 (F): CA 56.405 56.405 55.514 0.891 RESID 126 (F): CB 44.419 44.419 40.989 3.430 RESID 126 (F): H 8.271 8.271 6.463 1.808 RESID 127 (C): N 124.011 124.011 118.735 5.276 RESID 127 (C): HA 4.796 4.796 4.633 0.163 RESID 127 (C): CA 57.840 57.840 57.087 0.753 RESID 127 (C): CB 25.931 25.931 30.565 -4.634 RESID 127 (C): H 8.442 8.442 8.753 -0.311 RESID 128 (D): N 127.486 127.486 121.629 5.857 RESID 128 (D): HA 5.006 5.006 4.549 0.457 RESID 128 (D): CA 52.506 52.506 54.807 -2.301 RESID 128 (D): CB 44.396 44.396 42.338 2.058 RESID 128 (D): H 8.907 8.907 8.396 0.511 RESID 129 (N): N 119.092 119.092 117.703 1.389 RESID 129 (N): HA 4.664 4.664 4.263 0.401 RESID 129 (N): CA 52.735 52.735 54.331 -1.596 RESID 129 (N): CB 37.902 37.902 38.131 -0.229 RESID 129 (N): H 9.136 9.136 8.561 0.575 RESID 130 (K): N 114.367 114.367 114.197 0.170 RESID 130 (K): HA 4.163 4.163 4.436 -0.273 RESID 130 (K): CA 54.226 54.226 55.170 -0.944 RESID 130 (K): CB 34.092 34.092 34.414 -0.323 RESID 130 (K): H 7.115 7.115 7.133 -0.018 RESID 131 (F): N 121.117 121.117 120.252 0.865 RESID 131 (F): HA 4.515 4.515 4.541 -0.026 RESID 131 (F): CA 57.150 57.150 59.037 -1.887 RESID 131 (F): CB 39.089 39.089 40.242 -1.153 RESID 131 (F): H 9.291 9.291 8.730 0.561 RESID 132 (H): N 121.897 121.897 124.586 -2.689 RESID 132 (H): HA 4.383 4.383 4.885 -0.502 RESID 132 (H): CA 56.003 56.003 55.388 0.615 RESID 132 (H): CB 28.343 28.343 30.599 -2.256 RESID 132 (H): H 9.026 9.026 8.418 0.608 RESID 133 (T): N 117.915 117.915 118.148 -0.233 RESID 133 (T): HA 4.612 4.612 4.706 -0.094 RESID 133 (T): CA 61.679 61.679 61.808 -0.129 RESID 133 (T): CB 73.856 73.856 70.569 3.287 RESID 133 (T): H 8.700 8.700 8.544 0.156 RESID 134 (E): N 129.072 129.072 127.517 1.555 RESID 134 (E): HA 3.979 3.979 4.319 -0.340 RESID 134 (E): CA 60.533 60.533 59.430 1.103 RESID 134 (E): CB 27.503 27.503 29.615 -2.112 RESID 134 (E): H 10.805 10.805 8.673 2.132 RESID 135 (A): N 122.099 122.099 121.989 0.110 RESID 135 (A): HA 4.071 4.071 4.076 -0.005 RESID 135 (A): CA 54.513 54.513 54.849 -0.336 RESID 135 (A): CB 18.761 18.761 17.789 0.972 RESID 135 (A): H 8.590 8.590 8.589 0.001 RESID 136 (L): N 116.720 116.720 117.463 -0.743 RESID 136 (L): HA 4.054 4.054 4.164 -0.110 RESID 136 (L): CA 56.577 56.577 57.640 -1.063 RESID 136 (L): CB 41.311 41.311 41.676 -0.365 RESID 136 (L): H 7.471 7.471 7.637 -0.166 RESID 137 (T): N 117.177 117.177 113.845 3.332 RESID 137 (T): HA 4.005 4.005 4.079 -0.074 RESID 137 (T): CA 66.610 66.610 65.191 1.419 RESID 137 (T): CB 67.980 67.980 68.818 -0.838 RESID 137 (T): H 8.044 8.044 7.619 0.425 RESID 138 (A): N 124.719 124.719 123.452 1.267 RESID 138 (A): HA 4.001 4.001 4.343 -0.342 RESID 138 (A): CA 54.914 54.914 54.266 0.649 RESID 138 (A): CB 17.497 17.497 18.696 -1.199 RESID 138 (A): H 7.695 7.695 8.332 -0.637 RESID 139 (L): N 120.059 120.059 120.513 -0.454 RESID 139 (L): HA 3.999 3.999 3.992 0.007 RESID 139 (L): CA 57.494 57.494 57.994 -0.500 RESID 139 (L): CB 41.812 41.812 40.894 0.918 RESID 139 (L): H 7.345 7.345 7.625 -0.280 RESID 140 (L): N 117.771 117.771 118.699 -0.928 RESID 140 (L): HA 3.957 3.957 4.012 -0.055 RESID 140 (L): CA 56.978 56.978 58.731 -1.753 RESID 140 (L): CB 41.239 41.239 41.785 -0.546 RESID 140 (L): H 7.748 7.748 7.864 -0.116 RESID 141 (S): N 114.778 114.778 113.338 1.440 RESID 141 (S): HA 4.107 4.107 4.220 -0.113 RESID 141 (S): CA 60.647 60.647 61.410 -0.763 RESID 141 (S): CB 62.650 62.650 62.787 -0.137 RESID 141 (S): H 7.807 7.807 7.425 0.382 RESID 142 (D): N 121.827 121.827 121.659 0.168 RESID 142 (D): HA 4.358 4.358 4.564 -0.206 RESID 142 (D): CA 56.061 56.061 55.949 0.112 RESID 142 (D): CB 40.609 40.609 41.441 -0.832 RESID 142 (D): H 7.878 7.878 8.083 -0.205 RESID 143 (L): N 120.220 120.220 118.431 1.789 RESID 143 (L): HA 3.972 3.972 4.252 -0.280 RESID 143 (L): CA 56.462 56.462 55.903 0.559 RESID 143 (L): CB 42.214 42.214 42.809 -0.595 RESID 143 (L): H 7.846 7.846 8.381 -0.535 N HA C CA CB H RESID 3 (D): -2.988 -0.041 ----- 0.263 -0.685 -0.475 RESID 4 (D): -1.309 -0.260 ----- -1.697 -0.530 -0.105 RESID 5 (P): ----- -0.100 ----- -1.612 -0.349 ----- RESID 6 (S): -0.176 0.037 ----- -2.537 0.520 -0.124 RESID 7 (A): 2.378 -0.178 ----- -0.829 0.604 -0.274 RESID 8 (A): 1.234 -0.194 ----- -1.529 0.015 -0.279 RESID 9 (D): 1.373 -0.069 ----- -2.743 -0.014 -0.014 RESID 10 (R): 1.767 -0.454 ----- -1.037 -0.195 0.160 RESID 11 (N): 1.096 -0.167 ----- -0.798 -0.750 0.329 RESID 12 (V): 0.582 1.002 ----- -0.816 -0.035 0.112 RESID 13 (E): 1.361 -0.616 ----- 5.660 0.932 -0.186 RESID 14 (I): -0.048 0.173 ----- -5.409 -1.382 0.483 RESID 15 (W): 3.230 -0.579 ----- 3.009 -0.258 0.602 RESID 16 (K): -3.192 -0.676 ----- 1.823 0.132 0.231 RESID 17 (I): 1.128 -0.239 ----- -0.915 -1.205 -0.844 RESID 18 (K): 2.646 -0.435 ----- 1.417 0.543 0.467 RESID 19 (K): 0.842 -0.541 ----- 0.479 -0.523 -0.012 RESID 20 (L): 1.132 -0.235 ----- 0.077 -0.402 0.201 RESID 21 (I): -0.166 -0.714 ----- 2.966 1.179 0.182 RESID 22 (K): -1.729 -0.301 ----- 0.088 -0.140 -0.293 RESID 23 (S): -0.025 -0.340 ----- 0.512 -0.900 0.152 RESID 24 (L): -0.517 0.476 ----- -1.030 -0.092 0.222 RESID 25 (E): 1.713 -0.276 ----- -0.128 -0.212 0.593 RESID 26 (A): -1.136 -0.243 ----- 0.029 -0.303 -0.015 RESID 27 (A): -1.877 -0.130 ----- -0.746 0.064 -0.823 RESID 28 (R): 1.889 0.023 ----- -1.000 0.368 0.592 RESID 29 (G): 2.543 ----- ----- -0.387 ----- -0.110 RESID 30 (N): 3.059 0.023 ----- -1.380 -1.377 -0.200 RESID 31 (G): 4.555 ----- ----- -0.860 ----- -0.513 RESID 32 (T): -3.672 0.316 ----- -0.604 ----- 0.105 RESID 33 (S): -0.088 -0.331 ----- 0.607 -0.397 -0.708 RESID 34 (M): 0.553 -0.213 ----- 1.479 0.529 0.425 RESID 35 (I): 6.682 1.930 ----- -0.254 -1.572 1.540 RESID 36 (S): 0.796 -0.165 ----- -0.872 0.180 0.281 RESID 37 (L): 4.673 0.108 ----- 0.022 -0.470 1.157 RESID 38 (I): 12.800 -0.004 ----- 0.259 -2.069 0.353 RESID 39 (I): 1.977 -0.201 ----- -0.899 2.379 0.289 RESID 40 (P): ----- -0.373 ----- 5.648 0.158 ----- RESID 41 (P): ----- -0.698 ----- 3.406 0.396 ----- RESID 42 (K): -4.115 -0.500 ----- 0.919 -1.846 -0.467 RESID 43 (D): 3.567 -0.354 ----- -0.947 -1.825 -0.152 RESID 44 (Q): -0.678 -0.090 ----- -0.487 0.366 1.182 RESID 45 (I): 4.287 -0.368 ----- -0.082 -1.746 -0.042 RESID 46 (S): -1.592 -0.246 ----- -0.959 -0.952 0.282 RESID 47 (R): 2.011 -0.229 ----- -0.101 0.971 -0.859 RESID 48 (V): 2.595 -0.521 ----- -0.562 -0.008 -0.317 RESID 49 (A): 2.942 -0.128 ----- 0.218 -0.609 1.143 RESID 50 (K): 0.518 -0.270 ----- 0.224 -0.909 -0.442 RESID 51 (M): 3.572 -0.214 ----- 0.261 -1.353 -0.910 RESID 52 (L): 0.042 -0.576 ----- 0.320 -0.035 0.374 RESID 53 (A): 1.486 0.074 ----- -0.577 -0.517 0.272 RESID 54 (D): 5.184 -0.092 ----- 0.229 -1.767 0.443 RESID 55 (E): 2.614 -0.158 ----- -0.356 -0.397 0.597 RESID 56 (F): 2.107 0.388 ----- 0.275 0.262 0.403 RESID 57 (G): 1.201 ----- ----- -0.197 ----- -0.039 RESID 58 (T): 2.330 -0.048 ----- -0.218 0.038 0.278 RESID 59 (A): 2.343 -0.297 ----- -0.727 0.310 0.750 RESID 60 (S): -0.134 0.475 ----- 1.349 -0.188 -0.204 RESID 61 (N): -2.079 -0.183 ----- -0.791 -0.227 -0.073 RESID 62 (I): 2.290 -0.211 ----- 1.059 -0.544 0.103 RESID 63 (K): 3.516 -0.330 ----- 0.848 0.141 0.101 RESID 64 (S): -4.074 0.085 ----- -1.200 -0.125 -0.420 RESID 65 (R): 3.694 0.413 ----- 0.077 3.169 0.010 RESID 66 (V): -1.975 -0.013 ----- -1.335 0.318 -0.278 RESID 67 (N): 2.360 0.084 ----- -0.817 -0.226 -0.351 RESID 68 (R): 0.494 -0.331 ----- 0.411 0.607 0.824 RESID 69 (L): -1.554 -0.413 ----- 0.695 0.069 -0.485 RESID 70 (S): 2.100 -0.184 ----- 0.098 -0.503 -0.277 RESID 71 (V): 2.635 -0.545 ----- 2.566 -0.200 0.088 RESID 72 (L): -2.610 -0.568 ----- 0.424 -1.022 -0.380 RESID 73 (G): 0.683 ----- ----- 0.012 ----- 0.016 RESID 74 (A): 3.171 0.113 ----- 0.698 -0.911 0.338 RESID 75 (I): 0.531 -0.289 ----- 1.122 0.278 0.868 RESID 76 (T): 4.184 0.312 ----- 0.225 0.166 0.377 RESID 77 (S): 1.462 -0.122 ----- 1.532 0.496 0.197 RESID 78 (V): 1.087 -0.138 ----- 0.074 -0.974 0.297 RESID 79 (Q): 1.492 0.099 ----- 0.014 0.359 0.201 RESID 80 (Q): -1.286 -0.253 ----- -0.772 -0.339 0.030 RESID 81 (R): -1.031 -0.100 ----- -2.337 -1.355 -0.133 RESID 82 (L): -0.560 -0.443 ----- -0.256 -0.261 0.319 RESID 83 (K): -5.123 -0.149 ----- -1.323 -0.101 -0.697 RESID 84 (L): -0.376 -0.244 ----- -0.905 -0.659 -0.410 RESID 85 (Y): 4.531 -0.152 ----- -1.296 -0.456 0.394 RESID 86 (N): 4.572 0.072 ----- -0.449 0.743 -0.047 RESID 87 (K): -1.349 -0.065 ----- -0.450 -1.239 -0.290 RESID 88 (V): 6.573 -0.871 ----- 4.878 1.920 -0.023 RESID 89 (P): ----- -0.495 ----- 1.838 0.553 ----- RESID 90 (P): ----- 0.286 ----- 0.834 0.142 ----- RESID 91 (N): -2.966 0.203 ----- -1.403 -0.674 0.838 RESID 92 (G): 2.214 ----- ----- -1.396 ----- 0.767 RESID 93 (L): -9.132 0.142 ----- -0.801 5.284 0.836 RESID 94 (V): -1.484 -0.455 ----- -0.316 -0.545 0.211 RESID 95 (V): 7.996 -0.883 ----- 0.408 0.442 0.241 RESID 96 (Y): 0.616 -0.313 ----- 0.749 -1.291 -0.512 RESID 97 (C): -2.443 -0.253 ----- -1.333 0.928 0.425 RESID 98 (G): -0.185 ----- ----- 0.622 ----- 0.244 RESID 99 (T): 2.341 -0.427 ----- 0.758 -0.877 -0.155 RESID 100 (I): -1.664 -0.029 ----- 0.120 0.177 0.116 RESID 101 (V): -3.839 -0.198 ----- 1.283 -1.808 -0.032 RESID 102 (T): -2.506 -0.017 ----- 0.617 0.588 0.721 RESID 103 (E): 0.147 -0.128 ----- 0.028 -0.332 0.492 RESID 104 (E): -2.988 0.029 ----- 0.134 0.317 -0.062 RESID 105 (G): 1.340 ----- ----- -0.596 ----- 0.070 RESID 106 (K): 0.577 -0.330 ----- 0.041 -0.315 -0.621 RESID 107 (E): -2.465 0.623 ----- -0.976 0.637 -0.359 RESID 108 (K): 3.624 0.030 ----- -0.440 1.314 0.918 RESID 109 (K): -4.147 0.052 ----- -0.369 0.415 -0.010 RESID 110 (V): -1.498 -0.000 ----- -0.562 0.466 0.483 RESID 111 (N): -0.180 -0.403 ----- 1.426 0.287 0.358 RESID 112 (I): 2.354 -0.005 ----- -0.809 -0.467 0.076 RESID 113 (D): -3.792 -0.012 ----- -1.672 -0.191 -0.331 RESID 114 (F): -3.376 -0.293 ----- -0.349 -0.232 0.423 RESID 115 (E): 2.701 0.311 ----- -0.870 1.269 0.133 RESID 116 (P): ----- 0.375 ----- 0.122 -1.291 ----- RESID 117 (F): 3.487 -0.354 ----- 0.307 -1.513 -0.261 RESID 118 (K): -0.506 -0.132 ----- -0.194 1.817 -0.143 RESID 119 (P): ----- -0.006 ----- 0.534 -0.272 ----- RESID 120 (I): -0.634 -0.253 ----- 1.859 0.766 -0.230 RESID 121 (N): -6.093 0.259 ----- -1.327 0.697 -0.642 RESID 122 (Q): 3.269 -0.073 ----- -0.276 -0.369 -0.668 RESID 123 (F): 3.016 0.232 ----- -1.079 0.636 -0.613 RESID 124 (M): 0.351 -0.475 ----- 0.407 1.027 -0.517 RESID 125 (Y): -2.846 0.417 ----- -0.460 0.820 -0.577 RESID 126 (F): 6.240 -0.747 ----- 0.891 3.430 1.808 RESID 127 (C): 5.276 0.163 ----- 0.753 -4.634 -0.311 RESID 128 (D): 5.857 0.457 ----- -2.301 2.058 0.511 RESID 129 (N): 1.389 0.401 ----- -1.596 -0.229 0.575 RESID 130 (K): 0.170 -0.273 ----- -0.944 -0.323 -0.018 RESID 131 (F): 0.865 -0.026 ----- -1.887 -1.153 0.561 RESID 132 (H): -2.689 -0.502 ----- 0.615 -2.256 0.608 RESID 133 (T): -0.233 -0.094 ----- -0.129 3.287 0.156 RESID 134 (E): 1.555 -0.340 ----- 1.103 -2.112 2.132 RESID 135 (A): 0.110 -0.005 ----- -0.336 0.972 0.001 RESID 136 (L): -0.743 -0.110 ----- -1.063 -0.365 -0.166 RESID 137 (T): 3.332 -0.074 ----- 1.419 -0.838 0.425 RESID 138 (A): 1.267 -0.342 ----- 0.649 -1.199 -0.637 RESID 139 (L): -0.454 0.007 ----- -0.500 0.918 -0.280 RESID 140 (L): -0.928 -0.055 ----- -1.753 -0.546 -0.116 RESID 141 (S): 1.440 -0.113 ----- -0.763 -0.137 0.382 RESID 142 (D): 0.168 -0.206 ----- 0.112 -0.832 -0.205 RESID 143 (L): 1.789 -0.280 ----- 0.559 -0.595 -0.535 DATA CS_STAT_INFO N RMS: 3.030 ppm Count: 135 Average Difference: -0.729 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 149 Average Difference: 0.115 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 142 Average Difference: 0.049 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.172 ppm Count: 133 Average Difference: 0.098 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 135 Average Difference: -0.090 +/- 0.518 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 124.163 1.801 RESID 2 (A): HA 4.612 4.612 4.152 0.460 RESID 2 (A): CA 52.292 52.292 52.230 0.062 RESID 2 (A): H 8.065 8.065 8.461 -0.396 RESID 3 (D): N 119.188 119.188 119.990 -0.802 RESID 3 (D): HA 4.610 4.610 4.670 -0.060 RESID 3 (D): CA 53.882 53.882 53.058 0.824 RESID 3 (D): CB 40.810 40.810 40.687 0.123 RESID 3 (D): H 8.203 8.203 8.317 -0.114 RESID 4 (D): N 121.607 121.607 123.560 -1.953 RESID 4 (D): HA 4.372 4.372 4.724 -0.352 RESID 4 (D): CA 51.761 51.761 52.564 -0.803 RESID 4 (D): CB 40.910 40.910 41.877 -0.967 RESID 4 (D): H 7.954 7.954 8.118 -0.164 RESID 5 (P): HA 4.252 4.252 4.357 -0.105 RESID 5 (P): CA 63.368 63.368 64.823 -1.455 RESID 5 (P): CB 31.859 31.859 32.283 -0.424 RESID 6 (S): N 115.864 115.864 114.073 1.791 RESID 6 (S): HA 4.252 4.252 4.409 -0.157 RESID 6 (S): CA 58.870 58.870 60.129 -1.259 RESID 6 (S): CB 63.368 63.368 63.122 0.246 RESID 6 (S): H 8.310 8.310 7.978 0.332 RESID 7 (A): N 125.955 125.955 124.522 1.433 RESID 7 (A): HA 3.999 3.999 4.254 -0.255 RESID 7 (A): CA 53.309 53.309 54.378 -1.069 RESID 7 (A): CB 18.551 18.551 17.805 0.747 RESID 7 (A): H 7.854 7.854 8.438 -0.584 RESID 8 (A): N 122.354 122.354 121.749 0.605 RESID 8 (A): HA 3.797 3.797 3.971 -0.174 RESID 8 (A): CA 53.595 53.595 54.807 -1.212 RESID 8 (A): CB 18.452 18.452 18.334 0.118 RESID 8 (A): H 7.910 7.910 7.828 0.082 RESID 9 (D): N 119.431 119.431 117.780 1.651 RESID 9 (D): HA 4.319 4.319 4.424 -0.105 RESID 9 (D): CA 55.143 55.143 57.079 -1.936 RESID 9 (D): CB 40.623 40.623 40.379 0.244 RESID 9 (D): H 7.970 7.970 7.867 0.103 RESID 10 (R): N 122.263 122.263 120.620 1.643 RESID 10 (R): HA 3.836 3.836 4.345 -0.509 RESID 10 (R): CA 57.781 57.781 58.697 -0.916 RESID 10 (R): CB 29.881 29.881 30.465 -0.584 RESID 10 (R): H 8.036 8.036 8.145 -0.109 RESID 11 (N): N 118.325 118.325 117.682 0.643 RESID 11 (N): HA 4.303 4.303 4.441 -0.138 RESID 11 (N): CA 55.143 55.143 55.993 -0.850 RESID 11 (N): CB 37.802 37.802 38.326 -0.524 RESID 11 (N): H 8.077 8.077 7.695 0.382 RESID 12 (V): N 122.103 122.103 120.753 1.350 RESID 12 (V): HA 3.615 3.615 2.660 0.955 RESID 12 (V): CA 65.621 65.621 65.760 -0.139 RESID 12 (V): CB 31.486 31.486 31.214 0.272 RESID 12 (V): H 7.741 7.741 7.889 -0.148 RESID 13 (E): N 120.785 120.785 120.022 0.763 RESID 13 (E): HA 3.234 3.234 3.944 -0.710 RESID 13 (E): CA 65.061 65.061 59.316 5.745 RESID 13 (E): CB 29.768 29.768 28.892 0.876 RESID 13 (E): H 7.751 7.751 7.650 0.101 RESID 14 (I): N 120.199 120.199 120.182 0.017 RESID 14 (I): HA 3.788 3.788 3.251 0.537 RESID 14 (I): CA 58.182 58.182 63.481 -5.299 RESID 14 (I): CB 34.994 34.994 36.244 -1.250 RESID 14 (I): H 7.650 7.650 7.121 0.529 RESID 15 (W): N 120.828 120.828 117.563 3.265 RESID 15 (W): HA 4.053 4.053 4.592 -0.539 RESID 15 (W): CA 60.590 60.590 57.566 3.024 RESID 15 (W): CB 28.444 28.444 28.690 -0.246 RESID 15 (W): H 7.759 7.759 7.085 0.674 RESID 16 (K): N 119.063 119.063 122.198 -3.135 RESID 16 (K): HA 3.490 3.490 4.170 -0.680 RESID 16 (K): CA 59.969 59.969 58.151 1.818 RESID 16 (K): CB 32.178 32.178 31.938 0.240 RESID 16 (K): H 7.963 7.963 7.733 0.230 RESID 17 (I): N 120.609 120.609 119.585 1.024 RESID 17 (I): HA 3.611 3.611 3.855 -0.244 RESID 17 (I): CA 63.456 63.456 64.358 -0.902 RESID 17 (I): CB 36.298 36.298 37.537 -1.239 RESID 17 (I): H 7.630 7.630 8.458 -0.828 RESID 18 (K): N 121.687 121.687 119.049 2.638 RESID 18 (K): HA 3.583 3.583 4.021 -0.438 RESID 18 (K): CA 60.930 60.930 59.501 1.429 RESID 18 (K): CB 32.082 32.082 31.537 0.545 RESID 18 (K): H 8.297 8.297 7.763 0.533 RESID 19 (K): N 119.253 119.253 118.954 0.299 RESID 19 (K): HA 3.617 3.617 4.086 -0.469 RESID 19 (K): CA 58.985 58.985 58.710 0.275 RESID 19 (K): CB 31.859 31.859 32.147 -0.287 RESID 19 (K): H 7.685 7.685 7.646 0.039 RESID 20 (L): N 123.001 123.001 121.927 1.074 RESID 20 (L): HA 3.825 3.825 3.933 -0.108 RESID 20 (L): CA 57.781 57.781 57.796 -0.015 RESID 20 (L): CB 41.411 41.411 41.888 -0.477 RESID 20 (L): H 7.509 7.509 7.120 0.389 RESID 21 (I): N 119.392 119.392 118.411 0.981 RESID 21 (I): HA 3.070 3.070 3.656 -0.586 RESID 21 (I): CA 66.495 66.495 63.750 2.745 RESID 21 (I): CB 38.203 38.203 37.118 1.085 RESID 21 (I): H 8.474 8.474 7.924 0.550 RESID 22 (K): N 117.524 117.524 118.321 -0.797 RESID 22 (K): HA 3.806 3.806 4.063 -0.257 RESID 22 (K): CA 58.813 58.813 59.146 -0.333 RESID 22 (K): CB 31.887 31.887 32.228 -0.342 RESID 22 (K): H 7.300 7.300 7.575 -0.275 RESID 23 (S): N 114.880 114.880 114.480 0.400 RESID 23 (S): HA 4.008 4.008 4.324 -0.316 RESID 23 (S): CA 61.106 61.106 60.574 0.532 RESID 23 (S): CB 62.587 62.587 63.724 -1.137 RESID 23 (S): H 7.653 7.653 7.553 0.100 RESID 24 (L): N 121.607 121.607 122.108 -0.501 RESID 24 (L): HA 3.872 3.872 3.473 0.399 RESID 24 (L): CA 56.863 56.863 57.828 -0.966 RESID 24 (L): CB 41.289 41.289 41.164 0.125 RESID 24 (L): H 8.158 8.158 8.584 -0.426 RESID 25 (E): N 119.392 119.392 117.872 1.520 RESID 25 (E): HA 3.881 3.881 4.157 -0.276 RESID 25 (E): CA 58.583 58.583 58.760 -0.177 RESID 25 (E): CB 29.180 29.180 29.392 -0.212 RESID 25 (E): H 8.344 8.344 7.803 0.541 RESID 26 (A): N 119.228 119.228 119.531 -0.303 RESID 26 (A): HA 4.117 4.117 4.391 -0.274 RESID 26 (A): CA 51.990 51.990 51.596 0.394 RESID 26 (A): CB 18.953 18.953 19.456 -0.503 RESID 26 (A): H 7.154 7.154 7.475 -0.321 RESID 27 (A): N 121.417 121.417 123.806 -2.389 RESID 27 (A): HA 4.070 4.070 4.262 -0.192 RESID 27 (A): CA 52.468 52.468 53.045 -0.577 RESID 27 (A): CB 19.303 19.303 19.367 -0.064 RESID 27 (A): H 6.833 6.833 7.558 -0.725 RESID 28 (R): N 123.986 123.986 121.803 2.183 RESID 28 (R): HA 4.496 4.496 4.518 -0.022 RESID 28 (R): CA 54.169 54.169 55.268 -1.099 RESID 28 (R): CB 32.961 32.961 32.897 0.064 RESID 28 (R): H 8.679 8.679 8.235 0.444 RESID 29 (G): N 109.466 109.466 108.803 0.663 RESID 29 (G): CA 44.389 44.389 44.865 -0.476 RESID 29 (G): H 8.091 8.091 8.236 -0.145 RESID 30 (N): N 120.048 120.048 116.777 3.271 RESID 30 (N): HA 4.655 4.655 4.585 0.070 RESID 30 (N): CA 51.629 51.629 53.148 -1.519 RESID 30 (N): CB 37.802 37.802 39.148 -1.346 RESID 30 (N): H 8.419 8.419 8.585 -0.166 RESID 31 (G): N 110.450 110.450 106.447 4.003 RESID 31 (G): CA 44.686 44.686 45.596 -0.910 RESID 31 (G): H 8.071 8.071 8.708 -0.637 RESID 32 (T): N 112.929 112.929 118.004 -5.075 RESID 32 (T): HA 4.993 4.993 4.525 0.468 RESID 32 (T): CA 59.598 59.598 60.755 -1.157 RESID 32 (T): H 7.747 7.747 7.855 -0.108 RESID 33 (S): N 115.208 115.208 116.565 -1.357 RESID 33 (S): HA 4.335 4.335 4.787 -0.452 RESID 33 (S): CA 58.067 58.067 57.365 0.702 RESID 33 (S): CB 64.572 64.572 64.348 0.224 RESID 33 (S): H 7.701 7.701 8.699 -0.998 RESID 34 (M): N 120.869 120.869 124.987 -4.118 RESID 34 (M): HA 4.666 4.666 4.670 -0.004 RESID 34 (M): CA 54.799 54.799 54.539 0.260 RESID 34 (M): CB 34.700 34.700 34.099 0.601 RESID 34 (M): H 8.679 8.679 8.397 0.282 RESID 35 (I): N 126.806 126.806 120.990 5.816 RESID 35 (I): HA 5.170 5.170 3.375 1.795 RESID 35 (I): CA 59.902 59.902 59.998 -0.096 RESID 35 (I): CB 39.673 39.673 40.750 -1.077 RESID 35 (I): H 9.562 9.562 8.320 1.242 RESID 36 (S): N 122.217 122.217 122.604 -0.387 RESID 36 (S): HA 4.968 4.968 5.019 -0.051 RESID 36 (S): CA 56.602 56.602 57.461 -0.858 RESID 36 (S): CB 64.572 64.572 64.356 0.216 RESID 36 (S): H 8.422 8.422 8.070 0.352 RESID 37 (L): N 128.938 128.938 124.279 4.659 RESID 37 (L): HA 4.981 4.981 4.934 0.047 RESID 37 (L): CA 53.481 53.481 53.358 0.123 RESID 37 (L): CB 45.376 45.376 46.223 -0.847 RESID 37 (L): H 8.916 8.916 7.680 1.236 RESID 38 (I): N 128.296 128.296 115.114 13.182 RESID 38 (I): HA 4.972 4.972 4.949 0.023 RESID 38 (I): CA 59.845 59.845 59.436 0.409 RESID 38 (I): CB 39.005 39.005 41.367 -2.362 RESID 38 (I): H 8.740 8.740 8.374 0.366 RESID 39 (I): N 125.429 125.429 121.482 3.947 RESID 39 (I): HA 4.399 4.399 4.629 -0.230 RESID 39 (I): CA 57.723 57.723 58.508 -0.785 RESID 39 (I): CB 40.661 40.661 37.578 3.083 RESID 39 (I): H 8.960 8.960 8.170 0.790 RESID 40 (P): HA 4.407 4.407 4.762 -0.355 RESID 40 (P): CA 67.182 67.182 61.787 5.395 RESID 40 (P): CB 31.372 31.372 30.791 0.581 RESID 41 (P): HA 3.821 3.821 4.382 -0.561 RESID 41 (P): CA 67.815 67.815 64.793 3.022 RESID 41 (P): CB 32.177 32.177 31.856 0.321 RESID 42 (K): N 113.683 113.683 116.070 -2.387 RESID 42 (K): HA 3.956 3.956 4.170 -0.214 RESID 42 (K): CA 56.806 56.806 57.586 -0.780 RESID 42 (K): CB 30.182 30.182 32.525 -2.343 RESID 42 (K): H 8.004 8.004 8.202 -0.198 RESID 43 (D): N 121.628 121.628 116.792 4.836 RESID 43 (D): HA 4.435 4.435 4.885 -0.450 RESID 43 (D): CA 52.506 52.506 52.342 0.164 RESID 43 (D): CB 42.215 42.215 43.633 -1.418 RESID 43 (D): H 7.290 7.290 7.430 -0.140 RESID 44 (Q): N 117.587 117.587 116.137 1.450 RESID 44 (Q): HA 4.537 4.537 4.585 -0.048 RESID 44 (Q): CA 53.939 53.939 54.245 -0.306 RESID 44 (Q): CB 31.544 31.544 31.743 -0.199 RESID 44 (Q): H 9.610 9.610 8.220 1.390 RESID 45 (I): N 126.939 126.939 120.696 6.243 RESID 45 (I): HA 3.301 3.301 3.776 -0.475 RESID 45 (I): CA 63.284 63.284 62.715 0.569 RESID 45 (I): CB 35.633 35.633 36.952 -1.319 RESID 45 (I): H 8.806 8.806 8.995 -0.189 RESID 46 (S): N 113.239 113.239 115.480 -2.241 RESID 46 (S): HA 3.931 3.931 4.164 -0.233 RESID 46 (S): CA 60.762 60.762 61.298 -0.536 RESID 46 (S): CB 61.464 61.464 62.877 -1.413 RESID 46 (S): H 8.476 8.476 8.374 0.102 RESID 47 (R): N 124.530 124.530 121.907 2.623 RESID 47 (R): HA 3.791 3.791 4.060 -0.269 RESID 47 (R): CA 58.927 58.927 58.876 0.051 RESID 47 (R): CB 30.583 30.583 29.216 1.367 RESID 47 (R): H 6.731 6.731 8.179 -1.448 RESID 48 (V): N 121.935 121.935 118.864 3.071 RESID 48 (V): HA 3.147 3.147 3.709 -0.562 RESID 48 (V): CA 66.208 66.208 66.639 -0.431 RESID 48 (V): CB 31.468 31.468 31.392 0.076 RESID 48 (V): H 7.257 7.257 7.633 -0.376 RESID 49 (A): N 122.345 122.345 119.557 2.788 RESID 49 (A): HA 3.882 3.882 4.004 -0.122 RESID 49 (A): CA 55.143 55.143 54.897 0.246 RESID 49 (A): CB 17.650 17.650 18.271 -0.621 RESID 49 (A): H 8.864 8.864 7.648 1.216 RESID 50 (K): N 120.376 120.376 119.788 0.588 RESID 50 (K): HA 3.903 3.903 4.147 -0.244 RESID 50 (K): CA 58.927 58.927 58.536 0.390 RESID 50 (K): CB 31.586 31.586 32.419 -0.833 RESID 50 (K): H 7.380 7.380 7.974 -0.594 RESID 51 (M): N 121.641 121.641 118.314 3.327 RESID 51 (M): HA 3.935 3.935 4.148 -0.213 RESID 51 (M): CA 58.927 58.927 58.704 0.223 RESID 51 (M): CB 30.734 30.734 32.051 -1.317 RESID 51 (M): H 7.508 7.508 8.413 -0.905 RESID 52 (L): N 120.125 120.125 120.126 -0.001 RESID 52 (L): HA 3.657 3.657 4.236 -0.579 RESID 52 (L): CA 57.437 57.437 56.983 0.454 RESID 52 (L): CB 41.554 41.554 41.875 -0.321 RESID 52 (L): H 8.203 8.203 7.762 0.441 RESID 53 (A): N 123.639 123.639 121.961 1.678 RESID 53 (A): HA 3.945 3.945 3.849 0.096 RESID 53 (A): CA 54.799 54.799 55.360 -0.561 RESID 53 (A): CB 17.249 17.249 17.874 -0.625 RESID 53 (A): H 7.775 7.775 7.609 0.166 RESID 54 (D): N 123.165 123.165 118.082 5.083 RESID 54 (D): HA 4.329 4.329 4.364 -0.035 RESID 54 (D): CA 57.207 57.207 57.239 -0.031 RESID 54 (D): CB 39.105 39.105 40.883 -1.778 RESID 54 (D): H 8.156 8.156 7.714 0.442 RESID 55 (E): N 122.017 122.017 119.420 2.597 RESID 55 (E): HA 3.876 3.876 4.026 -0.150 RESID 55 (E): CA 58.583 58.583 58.996 -0.413 RESID 55 (E): CB 29.019 29.019 29.412 -0.393 RESID 55 (E): H 8.221 8.221 7.631 0.590 RESID 56 (F): N 123.334 123.334 121.492 1.842 RESID 56 (F): HA 4.681 4.681 4.248 0.433 RESID 56 (F): CA 61.515 61.515 61.283 0.232 RESID 56 (F): CB 39.212 39.212 38.869 0.343 RESID 56 (F): H 8.711 8.711 8.127 0.584 RESID 57 (G): N 107.156 107.156 106.143 1.013 RESID 57 (G): CA 47.483 47.483 47.426 0.057 RESID 57 (G): H 7.985 7.985 8.037 -0.052 RESID 58 (T): N 118.940 118.940 115.966 2.974 RESID 58 (T): HA 4.062 4.062 4.257 -0.195 RESID 58 (T): CA 65.406 65.406 65.280 0.126 RESID 58 (T): CB 68.408 68.408 68.958 -0.550 RESID 58 (T): H 7.992 7.992 7.780 0.212 RESID 59 (A): N 126.365 126.365 124.259 2.106 RESID 59 (A): HA 3.928 3.928 4.210 -0.282 RESID 59 (A): CA 53.939 53.939 54.652 -0.713 RESID 59 (A): CB 18.151 18.151 18.002 0.149 RESID 59 (A): H 8.351 8.351 7.505 0.846 RESID 60 (S): N 112.435 112.435 112.738 -0.303 RESID 60 (S): HA 4.632 4.632 4.148 0.484 RESID 60 (S): CA 61.220 61.220 60.073 1.147 RESID 60 (S): CB 62.686 62.686 63.114 -0.428 RESID 60 (S): H 7.459 7.459 7.784 -0.325 RESID 61 (N): N 116.971 116.971 117.965 -0.994 RESID 61 (N): HA 4.513 4.513 4.659 -0.146 RESID 61 (N): CA 53.022 53.022 53.783 -0.761 RESID 61 (N): CB 39.005 39.005 39.118 -0.113 RESID 61 (N): H 7.372 7.372 7.431 -0.059 RESID 62 (I): N 123.980 123.980 121.854 2.126 RESID 62 (I): HA 3.636 3.636 3.837 -0.201 RESID 62 (I): CA 63.428 63.428 62.126 1.302 RESID 62 (I): CB 38.430 38.430 38.877 -0.447 RESID 62 (I): H 7.461 7.461 7.314 0.147 RESID 63 (K): N 128.982 128.982 126.057 2.925 RESID 63 (K): HA 3.797 3.797 4.092 -0.295 RESID 63 (K): CA 58.698 58.698 58.023 0.675 RESID 63 (K): CB 32.706 32.706 32.541 0.165 RESID 63 (K): H 8.417 8.417 8.408 0.009 RESID 64 (S): N 114.306 114.306 118.033 -3.727 RESID 64 (S): HA 4.616 4.616 4.520 0.096 RESID 64 (S): CA 56.749 56.749 57.228 -0.479 RESID 64 (S): CB 62.962 62.962 63.255 -0.293 RESID 64 (S): H 7.599 7.599 8.098 -0.499 RESID 65 (R): N 132.125 132.125 127.930 4.195 RESID 65 (R): HA 4.306 4.306 3.890 0.416 RESID 65 (R): CA 59.902 59.902 59.886 0.016 RESID 65 (R): CB 33.098 33.098 29.812 3.286 RESID 65 (R): H 8.689 8.689 8.799 -0.110 RESID 66 (V): N 116.947 116.947 119.257 -2.310 RESID 66 (V): HA 3.551 3.551 3.613 -0.062 RESID 66 (V): CA 65.463 65.463 66.443 -0.980 RESID 66 (V): CB 31.586 31.586 30.864 0.722 RESID 66 (V): H 7.946 7.946 8.307 -0.361 RESID 67 (N): N 119.499 119.499 117.545 1.954 RESID 67 (N): HA 4.412 4.412 4.411 0.001 RESID 67 (N): CA 55.373 55.373 56.120 -0.747 RESID 67 (N): CB 38.036 38.036 38.177 -0.141 RESID 67 (N): H 7.386 7.386 7.747 -0.361 RESID 68 (R): N 122.132 122.132 121.994 0.138 RESID 68 (R): HA 3.594 3.594 3.947 -0.353 RESID 68 (R): CA 59.798 59.798 59.460 0.338 RESID 68 (R): CB 30.559 30.559 30.017 0.542 RESID 68 (R): H 8.566 8.566 7.801 0.765 RESID 69 (L): N 116.564 116.564 118.738 -2.174 RESID 69 (L): HA 3.783 3.783 4.248 -0.465 RESID 69 (L): CA 57.895 57.895 57.307 0.588 RESID 69 (L): CB 40.609 40.609 40.829 -0.220 RESID 69 (L): H 8.167 8.167 8.651 -0.484 RESID 70 (S): N 116.805 116.805 114.154 2.651 RESID 70 (S): HA 4.132 4.132 4.271 -0.139 RESID 70 (S): CA 61.450 61.450 61.177 0.273 RESID 70 (S): CB 62.635 62.635 63.040 -0.405 RESID 70 (S): H 7.589 7.589 7.459 0.130 RESID 71 (V): N 124.991 124.991 123.789 1.202 RESID 71 (V): HA 3.483 3.483 3.971 -0.488 RESID 71 (V): CA 66.839 66.839 64.740 2.099 RESID 71 (V): CB 31.649 31.649 31.472 0.177 RESID 71 (V): H 7.934 7.934 8.490 -0.556 RESID 72 (L): N 118.680 118.680 119.817 -1.137 RESID 72 (L): HA 3.721 3.721 4.055 -0.334 RESID 72 (L): CA 58.239 58.239 57.878 0.361 RESID 72 (L): CB 40.298 40.298 40.889 -0.591 RESID 72 (L): H 8.354 8.354 8.605 -0.251 RESID 73 (G): N 106.674 106.674 106.143 0.531 RESID 73 (G): CA 46.945 46.945 47.395 -0.450 RESID 73 (G): H 8.052 8.052 7.964 0.088 RESID 74 (A): N 127.313 127.313 125.015 2.298 RESID 74 (A): HA 4.153 4.153 4.234 -0.081 RESID 74 (A): CA 55.373 55.373 54.095 1.278 RESID 74 (A): CB 17.806 17.806 18.701 -0.895 RESID 74 (A): H 7.784 7.784 7.421 0.363 RESID 75 (I): N 119.310 119.310 119.085 0.225 RESID 75 (I): HA 3.362 3.362 3.639 -0.277 RESID 75 (I): CA 66.610 66.610 65.489 1.121 RESID 75 (I): CB 38.424 38.424 38.054 0.370 RESID 75 (I): H 8.638 8.638 8.127 0.511 RESID 76 (T): N 116.205 116.205 113.594 2.611 RESID 76 (T): HA 4.227 4.227 4.045 0.182 RESID 76 (T): CA 66.782 66.782 66.954 -0.172 RESID 76 (T): CB 68.478 68.478 68.624 -0.146 RESID 76 (T): H 8.317 8.317 8.518 -0.201 RESID 77 (S): N 118.405 118.405 118.332 0.073 RESID 77 (S): HA 4.173 4.173 4.324 -0.151 RESID 77 (S): CA 62.482 62.482 61.714 0.768 RESID 77 (S): CB 63.484 63.484 62.975 0.509 RESID 77 (S): H 7.843 7.843 7.712 0.131 RESID 78 (V): N 124.171 124.171 120.601 3.570 RESID 78 (V): HA 3.573 3.573 3.959 -0.386 RESID 78 (V): CA 66.724 66.724 65.241 1.483 RESID 78 (V): CB 30.984 30.984 31.638 -0.654 RESID 78 (V): H 8.153 8.153 8.141 0.012 RESID 79 (Q): N 120.008 120.008 119.229 0.779 RESID 79 (Q): HA 3.929 3.929 3.890 0.039 RESID 79 (Q): CA 59.386 59.386 59.833 -0.447 RESID 79 (Q): CB 28.779 28.779 28.390 0.390 RESID 79 (Q): H 8.688 8.688 8.536 0.152 RESID 80 (Q): N 116.870 116.870 116.988 -0.118 RESID 80 (Q): HA 3.775 3.775 4.107 -0.332 RESID 80 (Q): CA 58.526 58.526 58.517 0.009 RESID 80 (Q): CB 27.977 27.977 28.596 -0.620 RESID 80 (Q): H 7.850 7.850 7.770 0.080 RESID 81 (R): N 119.074 119.074 119.542 -0.468 RESID 81 (R): HA 3.992 3.992 4.134 -0.142 RESID 81 (R): CA 56.634 56.634 58.388 -1.754 RESID 81 (R): CB 28.322 28.322 30.583 -2.261 RESID 81 (R): H 7.520 7.520 7.807 -0.287 RESID 82 (L): N 117.238 117.238 119.517 -2.279 RESID 82 (L): HA 3.891 3.891 4.243 -0.352 RESID 82 (L): CA 57.437 57.437 58.119 -0.682 RESID 82 (L): CB 40.810 40.810 41.249 -0.439 RESID 82 (L): H 8.189 8.189 8.221 -0.032 RESID 83 (K): N 114.899 114.899 117.915 -3.016 RESID 83 (K): HA 3.945 3.945 4.052 -0.107 RESID 83 (K): CA 57.666 57.666 58.837 -1.171 RESID 83 (K): CB 31.987 31.987 32.079 -0.092 RESID 83 (K): H 7.064 7.064 7.603 -0.539 RESID 84 (L): N 117.840 117.840 117.710 0.130 RESID 84 (L): HA 3.873 3.873 3.975 -0.102 RESID 84 (L): CA 55.315 55.315 56.451 -1.136 RESID 84 (L): CB 40.929 40.929 41.972 -1.043 RESID 84 (L): H 7.271 7.271 7.660 -0.389 RESID 85 (Y): N 119.720 119.720 116.441 3.279 RESID 85 (Y): HA 4.255 4.255 4.527 -0.272 RESID 85 (Y): CA 58.067 58.067 56.558 1.509 RESID 85 (Y): CB 39.068 39.068 36.084 2.985 RESID 85 (Y): H 7.633 7.633 7.322 0.311 RESID 86 (N): N 119.638 119.638 119.219 0.419 RESID 86 (N): HA 4.474 4.474 4.380 0.094 RESID 86 (N): CA 53.882 53.882 55.598 -1.716 RESID 86 (N): CB 38.742 38.742 39.124 -0.382 RESID 86 (N): H 8.622 8.622 8.049 0.573 RESID 87 (K): N 116.321 116.321 117.491 -1.170 RESID 87 (K): HA 4.498 4.498 4.348 0.150 RESID 87 (K): CA 54.169 54.169 56.081 -1.912 RESID 87 (K): CB 34.673 34.673 33.844 0.829 RESID 87 (K): H 7.631 7.631 7.832 -0.201 RESID 88 (V): N 125.141 125.141 120.742 4.399 RESID 88 (V): HA 3.622 3.622 4.428 -0.806 RESID 88 (V): CA 61.966 61.966 57.112 4.854 RESID 88 (V): CB 32.288 32.288 33.908 -1.620 RESID 88 (V): H 8.357 8.357 8.220 0.137 RESID 89 (P): HA 4.253 4.253 4.823 -0.570 RESID 89 (P): CA 63.340 63.340 61.404 1.936 RESID 89 (P): CB 31.554 31.554 30.696 0.858 RESID 90 (P): HA 4.500 4.500 4.262 0.238 RESID 90 (P): CA 65.979 65.979 65.105 0.874 RESID 90 (P): CB 32.188 32.188 31.939 0.249 RESID 91 (N): N 112.735 112.735 116.057 -3.322 RESID 91 (N): HA 4.655 4.655 4.439 0.216 RESID 91 (N): CA 51.875 51.875 54.036 -2.161 RESID 91 (N): CB 37.443 37.443 38.273 -0.830 RESID 91 (N): H 9.163 9.163 8.500 0.663 RESID 92 (G): N 108.893 108.893 106.551 2.342 RESID 92 (G): CA 43.441 43.441 44.912 -1.471 RESID 92 (G): H 7.898 7.898 7.430 0.468 RESID 93 (L): N 117.751 117.751 125.963 -8.212 RESID 93 (L): HA 4.324 4.324 4.161 0.163 RESID 93 (L): CA 53.767 53.767 54.291 -0.524 RESID 93 (L): CB 47.527 47.527 42.112 5.415 RESID 93 (L): H 8.508 8.508 7.543 0.965 RESID 94 (V): N 126.296 126.296 128.530 -2.234 RESID 94 (V): HA 4.350 4.350 4.678 -0.328 RESID 94 (V): CA 60.475 60.475 61.513 -1.038 RESID 94 (V): CB 32.168 32.168 32.753 -0.585 RESID 94 (V): H 8.168 8.168 7.946 0.222 RESID 95 (V): N 125.531 125.531 118.029 7.502 RESID 95 (V): HA 4.140 4.140 5.131 -0.991 RESID 95 (V): CA 60.303 60.303 59.600 0.703 RESID 95 (V): CB 35.195 35.195 34.072 1.123 RESID 95 (V): H 8.744 8.744 8.479 0.265 RESID 96 (Y): N 123.577 123.577 124.232 -0.655 RESID 96 (Y): HA 5.332 5.332 5.619 -0.287 RESID 96 (Y): CA 56.577 56.577 55.906 0.672 RESID 96 (Y): CB 40.620 40.620 41.243 -0.623 RESID 96 (Y): H 8.698 8.698 9.376 -0.678 RESID 97 (C): N 120.144 120.144 123.601 -3.457 RESID 97 (C): HA 5.548 5.548 5.804 -0.256 RESID 97 (C): CA 56.577 56.577 57.107 -0.530 RESID 97 (C): CB 31.786 31.786 30.012 1.774 RESID 97 (C): H 8.796 8.796 8.271 0.525 RESID 98 (G): N 112.534 112.534 114.834 -2.300 RESID 98 (G): CA 45.798 45.798 45.255 0.542 RESID 98 (G): H 8.776 8.776 8.172 0.604 RESID 99 (T): N 119.083 119.083 116.153 2.930 RESID 99 (T): HA 4.821 4.821 5.409 -0.588 RESID 99 (T): CA 62.294 62.294 62.078 0.216 RESID 99 (T): CB 69.781 69.781 70.414 -0.633 RESID 99 (T): H 8.168 8.168 8.397 -0.229 RESID 100 (I): N 122.250 122.250 122.993 -0.743 RESID 100 (I): HA 4.577 4.577 4.700 -0.123 RESID 100 (I): CA 58.583 58.583 58.567 0.016 RESID 100 (I): CB 40.509 40.509 40.344 0.165 RESID 100 (I): H 8.838 8.838 8.503 0.335 RESID 101 (V): N 120.622 120.622 124.423 -3.801 RESID 101 (V): HA 4.650 4.650 4.884 -0.234 RESID 101 (V): CA 60.590 60.590 59.422 1.168 RESID 101 (V): CB 32.889 32.889 34.655 -1.766 RESID 101 (V): H 8.310 8.310 8.450 -0.140 RESID 102 (T): N 118.661 118.661 121.474 -2.813 RESID 102 (T): HA 4.658 4.658 4.691 -0.033 RESID 102 (T): CA 60.590 60.590 59.997 0.593 RESID 102 (T): CB 71.189 71.189 70.594 0.595 RESID 102 (T): H 8.867 8.867 8.174 0.693 RESID 103 (E): N 121.906 121.906 121.691 0.215 RESID 103 (E): HA 3.918 3.918 4.043 -0.125 RESID 103 (E): CA 58.927 58.927 58.839 0.088 RESID 103 (E): CB 28.930 28.930 29.270 -0.340 RESID 103 (E): H 9.243 9.243 8.753 0.490 RESID 104 (E): N 116.013 116.013 119.088 -3.075 RESID 104 (E): HA 4.174 4.174 4.147 0.027 RESID 104 (E): CA 56.233 56.233 56.119 0.114 RESID 104 (E): CB 29.467 29.467 29.193 0.274 RESID 104 (E): H 7.716 7.716 7.778 -0.062 RESID 105 (G): N 109.001 109.001 107.606 1.395 RESID 105 (G): CA 44.705 44.705 45.287 -0.582 RESID 105 (G): H 8.045 8.045 7.929 0.116 RESID 106 (K): N 119.559 119.559 119.001 0.558 RESID 106 (K): HA 4.331 4.331 4.659 -0.328 RESID 106 (K): CA 54.455 54.455 54.450 0.005 RESID 106 (K): CB 33.422 33.422 33.780 -0.358 RESID 106 (K): H 6.924 6.924 7.555 -0.631 RESID 107 (E): N 121.771 121.771 124.019 -2.248 RESID 107 (E): HA 4.954 4.954 4.346 0.608 RESID 107 (E): CA 55.602 55.602 56.392 -0.789 RESID 107 (E): CB 31.285 31.285 30.728 0.557 RESID 107 (E): H 8.371 8.371 8.733 -0.362 RESID 108 (K): N 125.216 125.216 121.927 3.289 RESID 108 (K): HA 4.440 4.440 4.469 -0.029 RESID 108 (K): CA 55.086 55.086 55.204 -0.118 RESID 108 (K): CB 35.915 35.915 34.830 1.085 RESID 108 (K): H 8.946 8.946 8.361 0.585 RESID 109 (K): N 125.136 125.136 128.997 -3.861 RESID 109 (K): HA 4.636 4.636 4.428 0.208 RESID 109 (K): CA 55.774 55.774 56.395 -0.622 RESID 109 (K): CB 32.800 32.800 32.752 0.048 RESID 109 (K): H 8.548 8.548 8.616 -0.068 RESID 110 (V): N 125.626 125.626 127.929 -2.303 RESID 110 (V): HA 4.076 4.076 4.091 -0.015 RESID 110 (V): CA 61.564 61.564 62.478 -0.914 RESID 110 (V): CB 33.892 33.892 32.069 1.823 RESID 110 (V): H 8.850 8.850 9.003 -0.153 RESID 111 (N): N 126.837 126.837 127.145 -0.308 RESID 111 (N): HA 5.288 5.288 5.359 -0.071 RESID 111 (N): CA 53.309 53.309 52.396 0.913 RESID 111 (N): CB 40.469 40.469 40.770 -0.301 RESID 111 (N): H 8.711 8.711 8.480 0.231 RESID 112 (I): N 125.729 125.729 124.117 1.612 RESID 112 (I): HA 4.384 4.384 4.375 0.009 RESID 112 (I): CA 60.189 60.189 61.022 -0.833 RESID 112 (I): CB 41.852 41.852 41.310 0.542 RESID 112 (I): H 8.931 8.931 8.447 0.484 RESID 113 (D): N 122.734 122.734 127.060 -4.326 RESID 113 (D): HA 5.790 5.790 6.031 -0.241 RESID 113 (D): CA 52.205 52.205 53.414 -1.209 RESID 113 (D): CB 43.521 43.521 44.342 -0.821 RESID 113 (D): H 8.116 8.116 8.600 -0.484 RESID 114 (F): N 116.385 116.385 119.640 -3.255 RESID 114 (F): HA 4.703 4.703 4.694 0.009 RESID 114 (F): CA 56.462 56.462 56.427 0.035 RESID 114 (F): CB 39.707 39.707 40.441 -0.734 RESID 114 (F): H 8.613 8.613 8.241 0.372 RESID 115 (E): N 124.642 124.642 120.159 4.483 RESID 115 (E): HA 4.793 4.793 4.381 0.412 RESID 115 (E): CA 51.703 51.703 53.230 -1.527 RESID 115 (E): CB 31.125 31.125 29.596 1.529 RESID 115 (E): H 8.591 8.591 8.238 0.353 RESID 116 (P): HA 4.583 4.583 4.070 0.513 RESID 116 (P): CA 62.351 62.351 62.282 0.069 RESID 116 (P): CB 30.962 30.962 32.128 -1.166 RESID 117 (F): N 116.676 116.676 113.136 3.540 RESID 117 (F): HA 4.194 4.194 4.626 -0.432 RESID 117 (F): CA 58.639 58.639 57.389 1.250 RESID 117 (F): CB 38.752 38.752 40.479 -1.727 RESID 117 (F): H 7.842 7.842 8.467 -0.625 RESID 118 (K): N 118.589 118.589 119.498 -0.909 RESID 118 (K): HA 4.183 4.183 4.324 -0.141 RESID 118 (K): CA 52.334 52.334 52.285 0.049 RESID 118 (K): CB 34.193 34.193 32.726 1.467 RESID 118 (K): H 6.889 6.889 7.077 -0.188 RESID 119 (P): HA 4.523 4.523 4.489 0.034 RESID 119 (P): CA 62.616 62.616 62.214 0.402 RESID 119 (P): CB 32.172 32.172 32.296 -0.124 RESID 120 (I): N 121.968 121.968 123.007 -1.039 RESID 120 (I): HA 3.906 3.906 4.106 -0.200 RESID 120 (I): CA 60.418 60.418 59.020 1.399 RESID 120 (I): CB 38.805 38.805 38.110 0.695 RESID 120 (I): H 7.440 7.440 7.802 -0.362 RESID 121 (N): N 120.951 120.951 126.178 -5.227 RESID 121 (N): HA 4.632 4.632 4.413 0.219 RESID 121 (N): CA 53.882 53.882 55.222 -1.340 RESID 121 (N): CB 39.298 39.298 38.579 0.719 RESID 121 (N): H 8.112 8.112 8.678 -0.566 RESID 122 (Q): N 118.826 118.826 115.215 3.611 RESID 122 (Q): HA 4.412 4.412 4.364 0.048 RESID 122 (Q): CA 54.398 54.398 54.821 -0.423 RESID 122 (Q): CB 31.486 31.486 29.837 1.649 RESID 122 (Q): H 7.009 7.009 7.654 -0.645 RESID 123 (F): N 122.795 122.795 118.591 4.204 RESID 123 (F): HA 4.714 4.714 4.424 0.290 RESID 123 (F): CA 57.207 57.207 58.149 -0.942 RESID 123 (F): CB 39.718 39.718 38.449 1.269 RESID 123 (F): H 8.335 8.335 8.625 -0.290 RESID 124 (M): N 126.990 126.990 126.305 0.685 RESID 124 (M): HA 3.984 3.984 4.481 -0.497 RESID 124 (M): CA 54.799 54.799 54.254 0.545 RESID 124 (M): CB 37.330 37.330 35.601 1.729 RESID 124 (M): H 7.992 7.992 7.811 0.181 RESID 125 (Y): N 122.216 122.216 125.513 -3.297 RESID 125 (Y): HA 4.904 4.904 4.514 0.390 RESID 125 (Y): CA 56.749 56.749 57.222 -0.473 RESID 125 (Y): CB 41.153 41.153 40.606 0.547 RESID 125 (Y): H 7.552 7.552 8.162 -0.610 RESID 126 (F): N 124.584 124.584 118.372 6.212 RESID 126 (F): HA 4.075 4.075 4.663 -0.588 RESID 126 (F): CA 56.405 56.405 55.849 0.556 RESID 126 (F): CB 44.419 44.419 40.807 3.611 RESID 126 (F): H 8.271 8.271 6.625 1.646 RESID 127 (C): N 124.011 124.011 120.074 3.937 RESID 127 (C): HA 4.796 4.796 4.582 0.214 RESID 127 (C): CA 57.840 57.840 57.867 -0.027 RESID 127 (C): CB 25.931 25.931 30.813 -4.882 RESID 127 (C): H 8.442 8.442 8.946 -0.504 RESID 128 (D): N 127.486 127.486 122.333 5.153 RESID 128 (D): HA 5.006 5.006 4.648 0.358 RESID 128 (D): CA 52.506 52.506 54.629 -2.123 RESID 128 (D): CB 44.396 44.396 42.148 2.248 RESID 128 (D): H 8.907 8.907 8.493 0.414 RESID 129 (N): N 119.092 119.092 115.231 3.861 RESID 129 (N): HA 4.664 4.664 4.323 0.341 RESID 129 (N): CA 52.735 52.735 54.153 -1.418 RESID 129 (N): CB 37.902 37.902 36.863 1.039 RESID 129 (N): H 9.136 9.136 8.518 0.618 RESID 130 (K): N 114.367 114.367 113.790 0.577 RESID 130 (K): HA 4.163 4.163 4.432 -0.269 RESID 130 (K): CA 54.226 54.226 55.458 -1.232 RESID 130 (K): CB 34.092 34.092 33.827 0.265 RESID 130 (K): H 7.115 7.115 7.194 -0.079 RESID 131 (F): N 121.117 121.117 121.805 -0.688 RESID 131 (F): HA 4.515 4.515 4.477 0.038 RESID 131 (F): CA 57.150 57.150 59.541 -2.391 RESID 131 (F): CB 39.089 39.089 39.925 -0.836 RESID 131 (F): H 9.291 9.291 8.784 0.507 RESID 132 (H): N 121.897 121.897 123.660 -1.763 RESID 132 (H): HA 4.383 4.383 4.881 -0.498 RESID 132 (H): CA 56.003 56.003 55.648 0.355 RESID 132 (H): CB 28.343 28.343 31.097 -2.754 RESID 132 (H): H 9.026 9.026 8.534 0.492 RESID 133 (T): N 117.915 117.915 118.021 -0.106 RESID 133 (T): HA 4.612 4.612 4.728 -0.116 RESID 133 (T): CA 61.679 61.679 61.497 0.182 RESID 133 (T): CB 73.856 73.856 70.880 2.976 RESID 133 (T): H 8.700 8.700 8.461 0.239 RESID 134 (E): N 129.072 129.072 128.320 0.752 RESID 134 (E): HA 3.979 3.979 4.160 -0.181 RESID 134 (E): CA 60.533 60.533 58.780 1.753 RESID 134 (E): CB 27.503 27.503 30.091 -2.588 RESID 134 (E): H 10.805 10.805 8.480 2.325 RESID 135 (A): N 122.099 122.099 122.253 -0.154 RESID 135 (A): HA 4.071 4.071 4.058 0.013 RESID 135 (A): CA 54.513 54.513 55.119 -0.606 RESID 135 (A): CB 18.761 18.761 17.724 1.038 RESID 135 (A): H 8.590 8.590 8.651 -0.061 RESID 136 (L): N 116.720 116.720 117.835 -1.115 RESID 136 (L): HA 4.054 4.054 3.985 0.069 RESID 136 (L): CA 56.577 56.577 57.923 -1.346 RESID 136 (L): CB 41.311 41.311 41.536 -0.225 RESID 136 (L): H 7.471 7.471 7.847 -0.376 RESID 137 (T): N 117.177 117.177 112.706 4.471 RESID 137 (T): HA 4.005 4.005 4.036 -0.031 RESID 137 (T): CA 66.610 66.610 65.112 1.498 RESID 137 (T): CB 67.980 67.980 68.880 -0.900 RESID 137 (T): H 8.044 8.044 7.572 0.472 RESID 138 (A): N 124.719 124.719 124.359 0.360 RESID 138 (A): HA 4.001 4.001 4.130 -0.129 RESID 138 (A): CA 54.914 54.914 54.979 -0.065 RESID 138 (A): CB 17.497 17.497 18.924 -1.427 RESID 138 (A): H 7.695 7.695 8.189 -0.494 RESID 139 (L): N 120.059 120.059 120.789 -0.730 RESID 139 (L): HA 3.999 3.999 4.041 -0.042 RESID 139 (L): CA 57.494 57.494 58.020 -0.526 RESID 139 (L): CB 41.812 41.812 40.749 1.063 RESID 139 (L): H 7.345 7.345 8.366 -1.021 RESID 140 (L): N 117.771 117.771 119.100 -1.329 RESID 140 (L): HA 3.957 3.957 4.037 -0.080 RESID 140 (L): CA 56.978 56.978 58.064 -1.086 RESID 140 (L): CB 41.239 41.239 40.753 0.486 RESID 140 (L): H 7.748 7.748 7.931 -0.183 RESID 141 (S): N 114.778 114.778 113.209 1.569 RESID 141 (S): HA 4.107 4.107 4.251 -0.144 RESID 141 (S): CA 60.647 60.647 60.744 -0.097 RESID 141 (S): CB 62.650 62.650 63.120 -0.469 RESID 141 (S): H 7.807 7.807 8.027 -0.220 RESID 142 (D): N 121.827 121.827 121.595 0.232 RESID 142 (D): HA 4.358 4.358 4.449 -0.091 RESID 142 (D): CA 56.061 56.061 56.543 -0.482 RESID 142 (D): CB 40.609 40.609 41.307 -0.698 RESID 142 (D): H 7.878 7.878 7.931 -0.053 RESID 143 (L): N 120.220 120.220 118.047 2.173 RESID 143 (L): HA 3.972 3.972 4.276 -0.304 RESID 143 (L): CA 56.462 56.462 57.003 -0.541 RESID 143 (L): CB 42.214 42.214 42.532 -0.318 RESID 143 (L): H 7.846 7.846 7.821 0.025 N HA C CA CB H RESID 3 (D): -0.802 -0.060 ----- 0.824 0.123 -0.114 RESID 4 (D): -1.953 -0.352 ----- -0.803 -0.967 -0.164 RESID 5 (P): ----- -0.105 ----- -1.455 -0.424 ----- RESID 6 (S): 1.791 -0.157 ----- -1.259 0.246 0.332 RESID 7 (A): 1.433 -0.255 ----- -1.069 0.747 -0.584 RESID 8 (A): 0.605 -0.174 ----- -1.212 0.118 0.082 RESID 9 (D): 1.651 -0.105 ----- -1.936 0.244 0.103 RESID 10 (R): 1.643 -0.509 ----- -0.916 -0.584 -0.109 RESID 11 (N): 0.643 -0.138 ----- -0.850 -0.524 0.382 RESID 12 (V): 1.350 0.955 ----- -0.139 0.272 -0.148 RESID 13 (E): 0.763 -0.710 ----- 5.745 0.876 0.101 RESID 14 (I): 0.017 0.537 ----- -5.299 -1.250 0.529 RESID 15 (W): 3.265 -0.539 ----- 3.024 -0.246 0.674 RESID 16 (K): -3.135 -0.680 ----- 1.818 0.240 0.230 RESID 17 (I): 1.024 -0.244 ----- -0.902 -1.239 -0.828 RESID 18 (K): 2.638 -0.438 ----- 1.429 0.545 0.533 RESID 19 (K): 0.299 -0.469 ----- 0.275 -0.287 0.039 RESID 20 (L): 1.074 -0.108 ----- -0.015 -0.477 0.389 RESID 21 (I): 0.981 -0.586 ----- 2.745 1.085 0.550 RESID 22 (K): -0.797 -0.257 ----- -0.333 -0.342 -0.275 RESID 23 (S): 0.400 -0.316 ----- 0.532 -1.137 0.100 RESID 24 (L): -0.501 0.399 ----- -0.966 0.125 -0.426 RESID 25 (E): 1.520 -0.276 ----- -0.177 -0.212 0.541 RESID 26 (A): -0.303 -0.274 ----- 0.394 -0.503 -0.321 RESID 27 (A): -2.389 -0.192 ----- -0.577 -0.064 -0.725 RESID 28 (R): 2.183 -0.022 ----- -1.099 0.064 0.444 RESID 29 (G): 0.663 ----- ----- -0.476 ----- -0.145 RESID 30 (N): 3.271 0.070 ----- -1.519 -1.346 -0.166 RESID 31 (G): 4.003 ----- ----- -0.910 ----- -0.637 RESID 32 (T): -5.075 0.468 ----- -1.157 ----- -0.108 RESID 33 (S): -1.357 -0.452 ----- 0.702 0.224 -0.998 RESID 34 (M): -4.118 -0.004 ----- 0.260 0.601 0.282 RESID 35 (I): 5.816 1.795 ----- -0.096 -1.077 1.242 RESID 36 (S): -0.387 -0.051 ----- -0.858 0.216 0.352 RESID 37 (L): 4.659 0.047 ----- 0.123 -0.847 1.236 RESID 38 (I): 13.182 0.023 ----- 0.409 -2.362 0.366 RESID 39 (I): 3.947 -0.230 ----- -0.785 3.083 0.790 RESID 40 (P): ----- -0.355 ----- 5.395 0.581 ----- RESID 41 (P): ----- -0.561 ----- 3.022 0.321 ----- RESID 42 (K): -2.387 -0.214 ----- -0.780 -2.343 -0.198 RESID 43 (D): 4.836 -0.450 ----- 0.164 -1.418 -0.140 RESID 44 (Q): 1.450 -0.048 ----- -0.306 -0.199 1.390 RESID 45 (I): 6.243 -0.475 ----- 0.569 -1.319 -0.189 RESID 46 (S): -2.241 -0.233 ----- -0.536 -1.413 0.102 RESID 47 (R): 2.623 -0.269 ----- 0.051 1.367 -1.448 RESID 48 (V): 3.071 -0.562 ----- -0.431 0.076 -0.376 RESID 49 (A): 2.788 -0.122 ----- 0.246 -0.621 1.216 RESID 50 (K): 0.588 -0.244 ----- 0.390 -0.833 -0.594 RESID 51 (M): 3.327 -0.213 ----- 0.223 -1.317 -0.905 RESID 52 (L): -0.001 -0.579 ----- 0.454 -0.321 0.441 RESID 53 (A): 1.678 0.096 ----- -0.561 -0.625 0.166 RESID 54 (D): 5.083 -0.035 ----- -0.031 -1.778 0.442 RESID 55 (E): 2.597 -0.150 ----- -0.413 -0.393 0.590 RESID 56 (F): 1.842 0.433 ----- 0.232 0.343 0.584 RESID 57 (G): 1.013 ----- ----- 0.057 ----- -0.052 RESID 58 (T): 2.974 -0.195 ----- 0.126 -0.550 0.212 RESID 59 (A): 2.106 -0.282 ----- -0.713 0.149 0.846 RESID 60 (S): -0.303 0.484 ----- 1.147 -0.428 -0.325 RESID 61 (N): -0.994 -0.146 ----- -0.761 -0.113 -0.059 RESID 62 (I): 2.126 -0.201 ----- 1.302 -0.447 0.147 RESID 63 (K): 2.925 -0.295 ----- 0.675 0.165 0.009 RESID 64 (S): -3.727 0.096 ----- -0.479 -0.293 -0.499 RESID 65 (R): 4.195 0.416 ----- 0.016 3.286 -0.110 RESID 66 (V): -2.310 -0.062 ----- -0.980 0.722 -0.361 RESID 67 (N): 1.954 0.001 ----- -0.747 -0.141 -0.361 RESID 68 (R): 0.138 -0.353 ----- 0.338 0.542 0.765 RESID 69 (L): -2.174 -0.465 ----- 0.588 -0.220 -0.484 RESID 70 (S): 2.651 -0.139 ----- 0.273 -0.405 0.130 RESID 71 (V): 1.202 -0.488 ----- 2.099 0.177 -0.556 RESID 72 (L): -1.137 -0.334 ----- 0.361 -0.591 -0.251 RESID 73 (G): 0.531 ----- ----- -0.450 ----- 0.088 RESID 74 (A): 2.298 -0.081 ----- 1.278 -0.895 0.363 RESID 75 (I): 0.225 -0.277 ----- 1.121 0.370 0.511 RESID 76 (T): 2.611 0.182 ----- -0.172 -0.146 -0.201 RESID 77 (S): 0.073 -0.151 ----- 0.768 0.509 0.131 RESID 78 (V): 3.570 -0.386 ----- 1.483 -0.654 0.012 RESID 79 (Q): 0.779 0.039 ----- -0.447 0.390 0.152 RESID 80 (Q): -0.118 -0.332 ----- 0.009 -0.620 0.080 RESID 81 (R): -0.468 -0.142 ----- -1.754 -2.261 -0.287 RESID 82 (L): -2.279 -0.352 ----- -0.682 -0.439 -0.032 RESID 83 (K): -3.016 -0.107 ----- -1.171 -0.092 -0.539 RESID 84 (L): 0.130 -0.102 ----- -1.136 -1.043 -0.389 RESID 85 (Y): 3.279 -0.272 ----- 1.509 2.985 0.311 RESID 86 (N): 0.419 0.094 ----- -1.716 -0.382 0.573 RESID 87 (K): -1.170 0.150 ----- -1.912 0.829 -0.201 RESID 88 (V): 4.399 -0.806 ----- 4.854 -1.620 0.137 RESID 89 (P): ----- -0.570 ----- 1.936 0.858 ----- RESID 90 (P): ----- 0.238 ----- 0.874 0.249 ----- RESID 91 (N): -3.322 0.216 ----- -2.161 -0.830 0.663 RESID 92 (G): 2.342 ----- ----- -1.471 ----- 0.468 RESID 93 (L): -8.212 0.163 ----- -0.524 5.415 0.965 RESID 94 (V): -2.234 -0.328 ----- -1.038 -0.585 0.222 RESID 95 (V): 7.502 -0.991 ----- 0.703 1.123 0.265 RESID 96 (Y): -0.655 -0.287 ----- 0.672 -0.623 -0.678 RESID 97 (C): -3.457 -0.256 ----- -0.530 1.774 0.525 RESID 98 (G): -2.300 ----- ----- 0.542 ----- 0.604 RESID 99 (T): 2.930 -0.588 ----- 0.216 -0.633 -0.229 RESID 100 (I): -0.743 -0.123 ----- 0.016 0.165 0.335 RESID 101 (V): -3.801 -0.234 ----- 1.168 -1.766 -0.140 RESID 102 (T): -2.813 -0.033 ----- 0.593 0.595 0.693 RESID 103 (E): 0.215 -0.125 ----- 0.088 -0.340 0.490 RESID 104 (E): -3.075 0.027 ----- 0.114 0.274 -0.062 RESID 105 (G): 1.395 ----- ----- -0.582 ----- 0.116 RESID 106 (K): 0.558 -0.328 ----- 0.005 -0.358 -0.631 RESID 107 (E): -2.248 0.608 ----- -0.789 0.557 -0.362 RESID 108 (K): 3.289 -0.029 ----- -0.118 1.085 0.585 RESID 109 (K): -3.861 0.208 ----- -0.622 0.048 -0.068 RESID 110 (V): -2.303 -0.015 ----- -0.914 1.823 -0.153 RESID 111 (N): -0.308 -0.071 ----- 0.913 -0.301 0.231 RESID 112 (I): 1.612 0.009 ----- -0.833 0.542 0.484 RESID 113 (D): -4.326 -0.241 ----- -1.209 -0.821 -0.484 RESID 114 (F): -3.255 0.009 ----- 0.035 -0.734 0.372 RESID 115 (E): 4.483 0.412 ----- -1.527 1.529 0.353 RESID 116 (P): ----- 0.513 ----- 0.069 -1.166 ----- RESID 117 (F): 3.540 -0.432 ----- 1.250 -1.727 -0.625 RESID 118 (K): -0.909 -0.141 ----- 0.049 1.467 -0.188 RESID 119 (P): ----- 0.034 ----- 0.402 -0.124 ----- RESID 120 (I): -1.039 -0.200 ----- 1.399 0.695 -0.362 RESID 121 (N): -5.227 0.219 ----- -1.340 0.719 -0.566 RESID 122 (Q): 3.611 0.048 ----- -0.423 1.649 -0.645 RESID 123 (F): 4.204 0.290 ----- -0.942 1.269 -0.290 RESID 124 (M): 0.685 -0.497 ----- 0.545 1.729 0.181 RESID 125 (Y): -3.297 0.390 ----- -0.473 0.547 -0.610 RESID 126 (F): 6.212 -0.588 ----- 0.556 3.611 1.646 RESID 127 (C): 3.937 0.214 ----- -0.027 -4.882 -0.504 RESID 128 (D): 5.153 0.358 ----- -2.123 2.248 0.414 RESID 129 (N): 3.861 0.341 ----- -1.418 1.039 0.618 RESID 130 (K): 0.577 -0.269 ----- -1.232 0.265 -0.079 RESID 131 (F): -0.688 0.038 ----- -2.391 -0.836 0.507 RESID 132 (H): -1.763 -0.498 ----- 0.355 -2.754 0.492 RESID 133 (T): -0.106 -0.116 ----- 0.182 2.976 0.239 RESID 134 (E): 0.752 -0.181 ----- 1.753 -2.588 2.325 RESID 135 (A): -0.154 0.013 ----- -0.606 1.038 -0.061 RESID 136 (L): -1.115 0.069 ----- -1.346 -0.225 -0.376 RESID 137 (T): 4.471 -0.031 ----- 1.498 -0.900 0.472 RESID 138 (A): 0.360 -0.129 ----- -0.065 -1.427 -0.494 RESID 139 (L): -0.730 -0.042 ----- -0.526 1.063 -1.021 RESID 140 (L): -1.329 -0.080 ----- -1.086 0.486 -0.183 RESID 141 (S): 1.569 -0.144 ----- -0.097 -0.469 -0.220 RESID 142 (D): 0.232 -0.091 ----- -0.482 -0.698 -0.053 RESID 143 (L): 2.173 -0.304 ----- -0.541 -0.318 0.025 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 135 Average Difference: -0.708 +/- 2.903 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 149 Average Difference: 0.100 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 142 Average Difference: 0.038 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 1.288 ppm Count: 133 Average Difference: 0.034 +/- 1.293 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 135 Average Difference: -0.068 +/- 0.546 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.698 0.266 RESID 2 (A): HA 4.612 4.612 4.608 0.004 RESID 2 (A): CA 52.292 52.292 52.047 0.245 RESID 2 (A): H 8.065 8.065 8.260 -0.195 RESID 3 (D): N 119.188 119.188 117.838 1.350 RESID 3 (D): HA 4.610 4.610 4.728 -0.118 RESID 3 (D): CA 53.882 53.882 54.386 -0.504 RESID 3 (D): CB 40.810 40.810 41.579 -0.769 RESID 3 (D): H 8.203 8.203 8.592 -0.389 RESID 4 (D): N 121.607 121.607 119.876 1.731 RESID 4 (D): HA 4.372 4.372 4.968 -0.596 RESID 4 (D): CA 51.761 51.761 51.838 -0.077 RESID 4 (D): CB 40.910 40.910 43.021 -2.111 RESID 4 (D): H 7.954 7.954 8.217 -0.263 RESID 5 (P): HA 4.252 4.252 4.400 -0.148 RESID 5 (P): CA 63.368 63.368 64.670 -1.302 RESID 5 (P): CB 31.859 31.859 32.214 -0.355 RESID 6 (S): N 115.864 115.864 114.191 1.673 RESID 6 (S): HA 4.252 4.252 4.271 -0.019 RESID 6 (S): CA 58.870 58.870 60.662 -1.792 RESID 6 (S): CB 63.368 63.368 62.556 0.812 RESID 6 (S): H 8.310 8.310 8.126 0.184 RESID 7 (A): N 125.955 125.955 123.510 2.445 RESID 7 (A): HA 3.999 3.999 4.137 -0.138 RESID 7 (A): CA 53.309 53.309 53.962 -0.653 RESID 7 (A): CB 18.551 18.551 18.031 0.520 RESID 7 (A): H 7.854 7.854 8.462 -0.608 RESID 8 (A): N 122.354 122.354 122.209 0.145 RESID 8 (A): HA 3.797 3.797 4.005 -0.208 RESID 8 (A): CA 53.595 53.595 55.075 -1.480 RESID 8 (A): CB 18.452 18.452 18.210 0.242 RESID 8 (A): H 7.910 7.910 7.768 0.142 RESID 9 (D): N 119.431 119.431 118.257 1.174 RESID 9 (D): HA 4.319 4.319 4.334 -0.015 RESID 9 (D): CA 55.143 55.143 57.148 -2.006 RESID 9 (D): CB 40.623 40.623 40.227 0.396 RESID 9 (D): H 7.970 7.970 7.913 0.057 RESID 10 (R): N 122.263 122.263 120.099 2.164 RESID 10 (R): HA 3.836 3.836 4.454 -0.618 RESID 10 (R): CA 57.781 57.781 58.673 -0.893 RESID 10 (R): CB 29.881 29.881 30.299 -0.418 RESID 10 (R): H 8.036 8.036 8.043 -0.007 RESID 11 (N): N 118.325 118.325 118.065 0.260 RESID 11 (N): HA 4.303 4.303 4.383 -0.080 RESID 11 (N): CA 55.143 55.143 55.932 -0.789 RESID 11 (N): CB 37.802 37.802 38.338 -0.536 RESID 11 (N): H 8.077 8.077 7.711 0.366 RESID 12 (V): N 122.103 122.103 120.971 1.132 RESID 12 (V): HA 3.615 3.615 2.647 0.968 RESID 12 (V): CA 65.621 65.621 65.735 -0.114 RESID 12 (V): CB 31.486 31.486 31.127 0.359 RESID 12 (V): H 7.741 7.741 7.934 -0.193 RESID 13 (E): N 120.785 120.785 120.160 0.625 RESID 13 (E): HA 3.234 3.234 3.839 -0.605 RESID 13 (E): CA 65.061 65.061 59.478 5.583 RESID 13 (E): CB 29.768 29.768 28.865 0.903 RESID 13 (E): H 7.751 7.751 7.581 0.170 RESID 14 (I): N 120.199 120.199 120.194 0.005 RESID 14 (I): HA 3.788 3.788 3.679 0.109 RESID 14 (I): CA 58.182 58.182 63.749 -5.567 RESID 14 (I): CB 34.994 34.994 36.365 -1.371 RESID 14 (I): H 7.650 7.650 7.196 0.454 RESID 15 (W): N 120.828 120.828 117.738 3.090 RESID 15 (W): HA 4.053 4.053 4.629 -0.576 RESID 15 (W): CA 60.590 60.590 57.600 2.990 RESID 15 (W): CB 28.444 28.444 28.715 -0.271 RESID 15 (W): H 7.759 7.759 7.148 0.611 RESID 16 (K): N 119.063 119.063 122.205 -3.142 RESID 16 (K): HA 3.490 3.490 4.188 -0.698 RESID 16 (K): CA 59.969 59.969 58.091 1.878 RESID 16 (K): CB 32.178 32.178 31.995 0.183 RESID 16 (K): H 7.963 7.963 7.737 0.226 RESID 17 (I): N 120.609 120.609 119.427 1.182 RESID 17 (I): HA 3.611 3.611 3.839 -0.228 RESID 17 (I): CA 63.456 63.456 64.206 -0.750 RESID 17 (I): CB 36.298 36.298 37.513 -1.215 RESID 17 (I): H 7.630 7.630 8.401 -0.771 RESID 18 (K): N 121.687 121.687 119.332 2.355 RESID 18 (K): HA 3.583 3.583 3.980 -0.397 RESID 18 (K): CA 60.930 60.930 59.630 1.300 RESID 18 (K): CB 32.082 32.082 31.547 0.535 RESID 18 (K): H 8.297 8.297 7.715 0.582 RESID 19 (K): N 119.253 119.253 118.528 0.725 RESID 19 (K): HA 3.617 3.617 4.106 -0.489 RESID 19 (K): CA 58.985 58.985 58.472 0.513 RESID 19 (K): CB 31.859 31.859 32.074 -0.215 RESID 19 (K): H 7.685 7.685 7.655 0.030 RESID 20 (L): N 123.001 123.001 122.173 0.828 RESID 20 (L): HA 3.825 3.825 3.913 -0.088 RESID 20 (L): CA 57.781 57.781 57.627 0.154 RESID 20 (L): CB 41.411 41.411 42.092 -0.681 RESID 20 (L): H 7.509 7.509 7.684 -0.175 RESID 21 (I): N 119.392 119.392 118.454 0.938 RESID 21 (I): HA 3.070 3.070 3.725 -0.655 RESID 21 (I): CA 66.495 66.495 63.233 3.262 RESID 21 (I): CB 38.203 38.203 37.061 1.142 RESID 21 (I): H 8.474 8.474 7.707 0.767 RESID 22 (K): N 117.524 117.524 118.830 -1.306 RESID 22 (K): HA 3.806 3.806 4.066 -0.260 RESID 22 (K): CA 58.813 58.813 59.184 -0.371 RESID 22 (K): CB 31.887 31.887 32.342 -0.455 RESID 22 (K): H 7.300 7.300 7.544 -0.244 RESID 23 (S): N 114.880 114.880 114.722 0.158 RESID 23 (S): HA 4.008 4.008 4.252 -0.244 RESID 23 (S): CA 61.106 61.106 60.684 0.421 RESID 23 (S): CB 62.587 62.587 63.606 -1.019 RESID 23 (S): H 7.653 7.653 7.606 0.047 RESID 24 (L): N 121.607 121.607 121.842 -0.235 RESID 24 (L): HA 3.872 3.872 3.486 0.386 RESID 24 (L): CA 56.863 56.863 57.606 -0.743 RESID 24 (L): CB 41.289 41.289 41.361 -0.072 RESID 24 (L): H 8.158 8.158 8.294 -0.136 RESID 25 (E): N 119.392 119.392 117.776 1.616 RESID 25 (E): HA 3.881 3.881 4.153 -0.272 RESID 25 (E): CA 58.583 58.583 58.568 0.015 RESID 25 (E): CB 29.180 29.180 29.313 -0.133 RESID 25 (E): H 8.344 8.344 7.791 0.553 RESID 26 (A): N 119.228 119.228 119.600 -0.372 RESID 26 (A): HA 4.117 4.117 4.388 -0.271 RESID 26 (A): CA 51.990 51.990 51.688 0.302 RESID 26 (A): CB 18.953 18.953 19.439 -0.486 RESID 26 (A): H 7.154 7.154 7.423 -0.269 RESID 27 (A): N 121.417 121.417 123.265 -1.848 RESID 27 (A): HA 4.070 4.070 4.217 -0.147 RESID 27 (A): CA 52.468 52.468 53.138 -0.670 RESID 27 (A): CB 19.303 19.303 19.126 0.177 RESID 27 (A): H 6.833 6.833 7.428 -0.595 RESID 28 (R): N 123.986 123.986 122.138 1.848 RESID 28 (R): HA 4.496 4.496 4.470 0.026 RESID 28 (R): CA 54.169 54.169 55.252 -1.083 RESID 28 (R): CB 32.961 32.961 32.716 0.245 RESID 28 (R): H 8.679 8.679 8.064 0.615 RESID 29 (G): N 109.466 109.466 107.847 1.619 RESID 29 (G): CA 44.389 44.389 44.876 -0.487 RESID 29 (G): H 8.091 8.091 8.207 -0.116 RESID 30 (N): N 120.048 120.048 117.275 2.773 RESID 30 (N): HA 4.655 4.655 4.579 0.076 RESID 30 (N): CA 51.629 51.629 53.139 -1.510 RESID 30 (N): CB 37.802 37.802 39.066 -1.264 RESID 30 (N): H 8.419 8.419 8.515 -0.096 RESID 31 (G): N 110.450 110.450 106.007 4.443 RESID 31 (G): CA 44.686 44.686 45.408 -0.722 RESID 31 (G): H 8.071 8.071 8.588 -0.517 RESID 32 (T): N 112.929 112.929 117.065 -4.136 RESID 32 (T): HA 4.993 4.993 4.569 0.424 RESID 32 (T): CA 59.598 59.598 60.336 -0.738 RESID 32 (T): H 7.747 7.747 7.674 0.073 RESID 33 (S): N 115.208 115.208 115.565 -0.357 RESID 33 (S): HA 4.335 4.335 4.692 -0.357 RESID 33 (S): CA 58.067 58.067 57.344 0.723 RESID 33 (S): CB 64.572 64.572 64.378 0.194 RESID 33 (S): H 7.701 7.701 8.162 -0.461 RESID 34 (M): N 120.869 120.869 121.795 -0.926 RESID 34 (M): HA 4.666 4.666 4.838 -0.172 RESID 34 (M): CA 54.799 54.799 53.343 1.456 RESID 34 (M): CB 34.700 34.700 34.122 0.578 RESID 34 (M): H 8.679 8.679 8.261 0.418 RESID 35 (I): N 126.806 126.806 120.004 6.802 RESID 35 (I): HA 5.170 5.170 3.239 1.931 RESID 35 (I): CA 59.902 59.902 60.071 -0.169 RESID 35 (I): CB 39.673 39.673 41.104 -1.431 RESID 35 (I): H 9.562 9.562 8.084 1.478 RESID 36 (S): N 122.217 122.217 121.576 0.641 RESID 36 (S): HA 4.968 4.968 5.173 -0.205 RESID 36 (S): CA 56.602 56.602 57.300 -0.698 RESID 36 (S): CB 64.572 64.572 64.140 0.432 RESID 36 (S): H 8.422 8.422 8.058 0.364 RESID 37 (L): N 128.938 128.938 124.161 4.777 RESID 37 (L): HA 4.981 4.981 4.868 0.113 RESID 37 (L): CA 53.481 53.481 53.533 -0.052 RESID 37 (L): CB 45.376 45.376 45.595 -0.219 RESID 37 (L): H 8.916 8.916 7.710 1.206 RESID 38 (I): N 128.296 128.296 115.284 13.012 RESID 38 (I): HA 4.972 4.972 4.948 0.024 RESID 38 (I): CA 59.845 59.845 59.533 0.312 RESID 38 (I): CB 39.005 39.005 41.034 -2.029 RESID 38 (I): H 8.740 8.740 8.373 0.367 RESID 39 (I): N 125.429 125.429 123.694 1.735 RESID 39 (I): HA 4.399 4.399 4.661 -0.262 RESID 39 (I): CA 57.723 57.723 58.465 -0.742 RESID 39 (I): CB 40.661 40.661 38.444 2.217 RESID 39 (I): H 8.960 8.960 8.237 0.723 RESID 40 (P): HA 4.407 4.407 4.794 -0.387 RESID 40 (P): CA 67.182 67.182 61.588 5.594 RESID 40 (P): CB 31.372 31.372 31.078 0.294 RESID 41 (P): HA 3.821 3.821 4.349 -0.528 RESID 41 (P): CA 67.815 67.815 64.309 3.506 RESID 41 (P): CB 32.177 32.177 32.054 0.123 RESID 42 (K): N 113.683 113.683 118.299 -4.616 RESID 42 (K): HA 3.956 3.956 4.472 -0.516 RESID 42 (K): CA 56.806 56.806 55.928 0.878 RESID 42 (K): CB 30.182 30.182 32.107 -1.925 RESID 42 (K): H 8.004 8.004 8.342 -0.338 RESID 43 (D): N 121.628 121.628 118.344 3.284 RESID 43 (D): HA 4.435 4.435 4.800 -0.365 RESID 43 (D): CA 52.506 52.506 52.585 -0.079 RESID 43 (D): CB 42.215 42.215 43.754 -1.539 RESID 43 (D): H 7.290 7.290 7.494 -0.204 RESID 44 (Q): N 117.587 117.587 118.941 -1.354 RESID 44 (Q): HA 4.537 4.537 4.582 -0.045 RESID 44 (Q): CA 53.939 53.939 54.474 -0.535 RESID 44 (Q): CB 31.544 31.544 31.236 0.308 RESID 44 (Q): H 9.610 9.610 8.358 1.252 RESID 45 (I): N 126.939 126.939 124.232 2.707 RESID 45 (I): HA 3.301 3.301 3.665 -0.364 RESID 45 (I): CA 63.284 63.284 64.289 -1.005 RESID 45 (I): CB 35.633 35.633 37.527 -1.894 RESID 45 (I): H 8.806 8.806 9.150 -0.344 RESID 46 (S): N 113.239 113.239 114.923 -1.684 RESID 46 (S): HA 3.931 3.931 4.187 -0.256 RESID 46 (S): CA 60.762 60.762 60.884 -0.122 RESID 46 (S): CB 61.464 61.464 62.732 -1.268 RESID 46 (S): H 8.476 8.476 8.374 0.102 RESID 47 (R): N 124.530 124.530 122.756 1.774 RESID 47 (R): HA 3.791 3.791 4.015 -0.224 RESID 47 (R): CA 58.927 58.927 59.002 -0.075 RESID 47 (R): CB 30.583 30.583 29.583 1.000 RESID 47 (R): H 6.731 6.731 7.608 -0.877 RESID 48 (V): N 121.935 121.935 119.084 2.851 RESID 48 (V): HA 3.147 3.147 3.666 -0.519 RESID 48 (V): CA 66.208 66.208 66.958 -0.750 RESID 48 (V): CB 31.468 31.468 31.701 -0.233 RESID 48 (V): H 7.257 7.257 7.579 -0.322 RESID 49 (A): N 122.345 122.345 119.698 2.647 RESID 49 (A): HA 3.882 3.882 3.995 -0.113 RESID 49 (A): CA 55.143 55.143 55.019 0.124 RESID 49 (A): CB 17.650 17.650 18.188 -0.538 RESID 49 (A): H 8.864 8.864 7.750 1.114 RESID 50 (K): N 120.376 120.376 119.791 0.585 RESID 50 (K): HA 3.903 3.903 4.153 -0.250 RESID 50 (K): CA 58.927 58.927 58.645 0.282 RESID 50 (K): CB 31.586 31.586 32.358 -0.772 RESID 50 (K): H 7.380 7.380 7.780 -0.400 RESID 51 (M): N 121.641 121.641 118.040 3.601 RESID 51 (M): HA 3.935 3.935 4.145 -0.210 RESID 51 (M): CA 58.927 58.927 58.595 0.332 RESID 51 (M): CB 30.734 30.734 32.049 -1.315 RESID 51 (M): H 7.508 7.508 7.883 -0.375 RESID 52 (L): N 120.125 120.125 120.095 0.030 RESID 52 (L): HA 3.657 3.657 4.199 -0.542 RESID 52 (L): CA 57.437 57.437 57.191 0.245 RESID 52 (L): CB 41.554 41.554 41.638 -0.084 RESID 52 (L): H 8.203 8.203 7.846 0.357 RESID 53 (A): N 123.639 123.639 121.930 1.709 RESID 53 (A): HA 3.945 3.945 3.883 0.062 RESID 53 (A): CA 54.799 54.799 55.317 -0.518 RESID 53 (A): CB 17.249 17.249 17.698 -0.449 RESID 53 (A): H 7.775 7.775 7.534 0.241 RESID 54 (D): N 123.165 123.165 118.026 5.139 RESID 54 (D): HA 4.329 4.329 4.406 -0.077 RESID 54 (D): CA 57.207 57.207 56.966 0.241 RESID 54 (D): CB 39.105 39.105 40.633 -1.528 RESID 54 (D): H 8.156 8.156 7.672 0.484 RESID 55 (E): N 122.017 122.017 119.386 2.631 RESID 55 (E): HA 3.876 3.876 4.076 -0.200 RESID 55 (E): CA 58.583 58.583 58.969 -0.387 RESID 55 (E): CB 29.019 29.019 29.469 -0.450 RESID 55 (E): H 8.221 8.221 7.525 0.696 RESID 56 (F): N 123.334 123.334 121.632 1.702 RESID 56 (F): HA 4.681 4.681 4.258 0.423 RESID 56 (F): CA 61.515 61.515 61.309 0.206 RESID 56 (F): CB 39.212 39.212 38.823 0.389 RESID 56 (F): H 8.711 8.711 8.141 0.570 RESID 57 (G): N 107.156 107.156 106.086 1.070 RESID 57 (G): CA 47.483 47.483 47.438 0.045 RESID 57 (G): H 7.985 7.985 8.081 -0.096 RESID 58 (T): N 118.940 118.940 117.277 1.663 RESID 58 (T): HA 4.062 4.062 4.210 -0.148 RESID 58 (T): CA 65.406 65.406 64.755 0.651 RESID 58 (T): CB 68.408 68.408 68.666 -0.258 RESID 58 (T): H 7.992 7.992 7.729 0.263 RESID 59 (A): N 126.365 126.365 125.026 1.339 RESID 59 (A): HA 3.928 3.928 4.056 -0.128 RESID 59 (A): CA 53.939 53.939 54.850 -0.911 RESID 59 (A): CB 18.151 18.151 17.818 0.333 RESID 59 (A): H 8.351 8.351 8.134 0.217 RESID 60 (S): N 112.435 112.435 112.192 0.243 RESID 60 (S): HA 4.632 4.632 4.132 0.500 RESID 60 (S): CA 61.220 61.220 59.931 1.289 RESID 60 (S): CB 62.686 62.686 62.833 -0.147 RESID 60 (S): H 7.459 7.459 7.778 -0.319 RESID 61 (N): N 116.971 116.971 119.466 -2.495 RESID 61 (N): HA 4.513 4.513 4.669 -0.156 RESID 61 (N): CA 53.022 53.022 53.631 -0.609 RESID 61 (N): CB 39.005 39.005 38.744 0.261 RESID 61 (N): H 7.372 7.372 7.884 -0.512 RESID 62 (I): N 123.980 123.980 121.920 2.060 RESID 62 (I): HA 3.636 3.636 3.856 -0.220 RESID 62 (I): CA 63.428 63.428 62.476 0.952 RESID 62 (I): CB 38.430 38.430 39.036 -0.606 RESID 62 (I): H 7.461 7.461 7.398 0.063 RESID 63 (K): N 128.982 128.982 125.528 3.454 RESID 63 (K): HA 3.797 3.797 4.102 -0.305 RESID 63 (K): CA 58.698 58.698 57.989 0.709 RESID 63 (K): CB 32.706 32.706 32.578 0.128 RESID 63 (K): H 8.417 8.417 8.321 0.096 RESID 64 (S): N 114.306 114.306 118.320 -4.014 RESID 64 (S): HA 4.616 4.616 4.552 0.064 RESID 64 (S): CA 56.749 56.749 57.827 -1.078 RESID 64 (S): CB 62.962 62.962 63.301 -0.339 RESID 64 (S): H 7.599 7.599 8.049 -0.450 RESID 65 (R): N 132.125 132.125 128.268 3.857 RESID 65 (R): HA 4.306 4.306 3.911 0.395 RESID 65 (R): CA 59.902 59.902 59.643 0.259 RESID 65 (R): CB 33.098 33.098 29.759 3.339 RESID 65 (R): H 8.689 8.689 8.706 -0.017 RESID 66 (V): N 116.947 116.947 119.008 -2.061 RESID 66 (V): HA 3.551 3.551 3.624 -0.073 RESID 66 (V): CA 65.463 65.463 66.234 -0.771 RESID 66 (V): CB 31.586 31.586 30.680 0.905 RESID 66 (V): H 7.946 7.946 8.312 -0.366 RESID 67 (N): N 119.499 119.499 117.409 2.090 RESID 67 (N): HA 4.412 4.412 4.381 0.031 RESID 67 (N): CA 55.373 55.373 56.114 -0.741 RESID 67 (N): CB 38.036 38.036 38.254 -0.218 RESID 67 (N): H 7.386 7.386 7.747 -0.361 RESID 68 (R): N 122.132 122.132 121.533 0.599 RESID 68 (R): HA 3.594 3.594 3.897 -0.303 RESID 68 (R): CA 59.798 59.798 59.448 0.350 RESID 68 (R): CB 30.559 30.559 29.997 0.562 RESID 68 (R): H 8.566 8.566 7.632 0.934 RESID 69 (L): N 116.564 116.564 120.135 -3.571 RESID 69 (L): HA 3.783 3.783 4.020 -0.237 RESID 69 (L): CA 57.895 57.895 58.063 -0.168 RESID 69 (L): CB 40.609 40.609 40.663 -0.055 RESID 69 (L): H 8.167 8.167 8.566 -0.399 RESID 70 (S): N 116.805 116.805 112.459 4.346 RESID 70 (S): HA 4.132 4.132 4.174 -0.042 RESID 70 (S): CA 61.450 61.450 61.459 -0.009 RESID 70 (S): CB 62.635 62.635 62.727 -0.092 RESID 70 (S): H 7.589 7.589 7.743 -0.154 RESID 71 (V): N 124.991 124.991 122.090 2.901 RESID 71 (V): HA 3.483 3.483 3.876 -0.393 RESID 71 (V): CA 66.839 66.839 65.751 1.088 RESID 71 (V): CB 31.649 31.649 32.023 -0.374 RESID 71 (V): H 7.934 7.934 7.766 0.168 RESID 72 (L): N 118.680 118.680 119.842 -1.162 RESID 72 (L): HA 3.721 3.721 3.956 -0.235 RESID 72 (L): CA 58.239 58.239 58.024 0.215 RESID 72 (L): CB 40.298 40.298 40.744 -0.446 RESID 72 (L): H 8.354 8.354 8.714 -0.360 RESID 73 (G): N 106.674 106.674 105.665 1.009 RESID 73 (G): CA 46.945 46.945 46.847 0.098 RESID 73 (G): H 8.052 8.052 8.698 -0.646 RESID 74 (A): N 127.313 127.313 125.042 2.271 RESID 74 (A): HA 4.153 4.153 4.137 0.016 RESID 74 (A): CA 55.373 55.373 54.070 1.303 RESID 74 (A): CB 17.806 17.806 18.605 -0.799 RESID 74 (A): H 7.784 7.784 7.439 0.345 RESID 75 (I): N 119.310 119.310 118.888 0.422 RESID 75 (I): HA 3.362 3.362 3.646 -0.284 RESID 75 (I): CA 66.610 66.610 65.912 0.698 RESID 75 (I): CB 38.424 38.424 38.156 0.268 RESID 75 (I): H 8.638 8.638 8.639 -0.001 RESID 76 (T): N 116.205 116.205 112.736 3.469 RESID 76 (T): HA 4.227 4.227 3.925 0.302 RESID 76 (T): CA 66.782 66.782 66.778 0.004 RESID 76 (T): CB 68.478 68.478 68.467 0.011 RESID 76 (T): H 8.317 8.317 8.000 0.317 RESID 77 (S): N 118.405 118.405 117.810 0.595 RESID 77 (S): HA 4.173 4.173 4.231 -0.058 RESID 77 (S): CA 62.482 62.482 61.247 1.235 RESID 77 (S): CB 63.484 63.484 63.175 0.309 RESID 77 (S): H 7.843 7.843 7.694 0.149 RESID 78 (V): N 124.171 124.171 120.844 3.327 RESID 78 (V): HA 3.573 3.573 3.868 -0.295 RESID 78 (V): CA 66.724 66.724 65.424 1.300 RESID 78 (V): CB 30.984 30.984 31.723 -0.739 RESID 78 (V): H 8.153 8.153 7.603 0.550 RESID 79 (Q): N 120.008 120.008 119.296 0.712 RESID 79 (Q): HA 3.929 3.929 3.891 0.038 RESID 79 (Q): CA 59.386 59.386 59.680 -0.294 RESID 79 (Q): CB 28.779 28.779 28.392 0.387 RESID 79 (Q): H 8.688 8.688 8.695 -0.007 RESID 80 (Q): N 116.870 116.870 116.985 -0.115 RESID 80 (Q): HA 3.775 3.775 4.105 -0.330 RESID 80 (Q): CA 58.526 58.526 58.517 0.009 RESID 80 (Q): CB 27.977 27.977 28.566 -0.589 RESID 80 (Q): H 7.850 7.850 7.749 0.101 RESID 81 (R): N 119.074 119.074 118.717 0.357 RESID 81 (R): HA 3.992 3.992 4.192 -0.200 RESID 81 (R): CA 56.634 56.634 58.361 -1.727 RESID 81 (R): CB 28.322 28.322 30.889 -2.567 RESID 81 (R): H 7.520 7.520 7.757 -0.237 RESID 82 (L): N 117.238 117.238 119.492 -2.254 RESID 82 (L): HA 3.891 3.891 4.288 -0.397 RESID 82 (L): CA 57.437 57.437 58.019 -0.582 RESID 82 (L): CB 40.810 40.810 41.193 -0.383 RESID 82 (L): H 8.189 8.189 8.184 0.005 RESID 83 (K): N 114.899 114.899 118.894 -3.995 RESID 83 (K): HA 3.945 3.945 4.068 -0.123 RESID 83 (K): CA 57.666 57.666 58.820 -1.154 RESID 83 (K): CB 31.987 31.987 32.040 -0.053 RESID 83 (K): H 7.064 7.064 7.738 -0.674 RESID 84 (L): N 117.840 117.840 117.954 -0.114 RESID 84 (L): HA 3.873 3.873 4.039 -0.166 RESID 84 (L): CA 55.315 55.315 56.100 -0.785 RESID 84 (L): CB 40.929 40.929 42.276 -1.347 RESID 84 (L): H 7.271 7.271 7.705 -0.434 RESID 85 (Y): N 119.720 119.720 116.499 3.221 RESID 85 (Y): HA 4.255 4.255 4.580 -0.325 RESID 85 (Y): CA 58.067 58.067 56.082 1.985 RESID 85 (Y): CB 39.068 39.068 35.952 3.116 RESID 85 (Y): H 7.633 7.633 7.298 0.335 RESID 86 (N): N 119.638 119.638 119.550 0.088 RESID 86 (N): HA 4.474 4.474 4.333 0.141 RESID 86 (N): CA 53.882 53.882 55.794 -1.912 RESID 86 (N): CB 38.742 38.742 39.131 -0.389 RESID 86 (N): H 8.622 8.622 7.938 0.684 RESID 87 (K): N 116.321 116.321 118.399 -2.078 RESID 87 (K): HA 4.498 4.498 4.312 0.186 RESID 87 (K): CA 54.169 54.169 56.050 -1.881 RESID 87 (K): CB 34.673 34.673 33.663 1.010 RESID 87 (K): H 7.631 7.631 7.725 -0.094 RESID 88 (V): N 125.141 125.141 118.589 6.552 RESID 88 (V): HA 3.622 3.622 4.457 -0.835 RESID 88 (V): CA 61.966 61.966 58.299 3.667 RESID 88 (V): CB 32.288 32.288 31.897 0.391 RESID 88 (V): H 8.357 8.357 8.178 0.179 RESID 89 (P): HA 4.253 4.253 4.674 -0.421 RESID 89 (P): CA 63.340 63.340 61.249 2.091 RESID 89 (P): CB 31.554 31.554 30.989 0.565 RESID 90 (P): HA 4.500 4.500 4.224 0.276 RESID 90 (P): CA 65.979 65.979 65.173 0.806 RESID 90 (P): CB 32.188 32.188 32.076 0.112 RESID 91 (N): N 112.735 112.735 115.861 -3.126 RESID 91 (N): HA 4.655 4.655 4.415 0.240 RESID 91 (N): CA 51.875 51.875 53.523 -1.648 RESID 91 (N): CB 37.443 37.443 38.077 -0.634 RESID 91 (N): H 9.163 9.163 8.437 0.726 RESID 92 (G): N 108.893 108.893 106.215 2.678 RESID 92 (G): CA 43.441 43.441 44.846 -1.405 RESID 92 (G): H 7.898 7.898 7.152 0.746 RESID 93 (L): N 117.751 117.751 125.998 -8.247 RESID 93 (L): HA 4.324 4.324 4.143 0.181 RESID 93 (L): CA 53.767 53.767 54.583 -0.816 RESID 93 (L): CB 47.527 47.527 42.141 5.386 RESID 93 (L): H 8.508 8.508 7.658 0.850 RESID 94 (V): N 126.296 126.296 128.410 -2.114 RESID 94 (V): HA 4.350 4.350 4.742 -0.392 RESID 94 (V): CA 60.475 60.475 60.833 -0.358 RESID 94 (V): CB 32.168 32.168 32.509 -0.341 RESID 94 (V): H 8.168 8.168 8.055 0.113 RESID 95 (V): N 125.531 125.531 119.221 6.310 RESID 95 (V): HA 4.140 4.140 4.965 -0.825 RESID 95 (V): CA 60.303 60.303 59.777 0.526 RESID 95 (V): CB 35.195 35.195 34.192 1.003 RESID 95 (V): H 8.744 8.744 8.337 0.407 RESID 96 (Y): N 123.577 123.577 124.038 -0.461 RESID 96 (Y): HA 5.332 5.332 5.628 -0.296 RESID 96 (Y): CA 56.577 56.577 55.882 0.695 RESID 96 (Y): CB 40.620 40.620 40.892 -0.272 RESID 96 (Y): H 8.698 8.698 9.381 -0.683 RESID 97 (C): N 120.144 120.144 123.559 -3.415 RESID 97 (C): HA 5.548 5.548 5.775 -0.227 RESID 97 (C): CA 56.577 56.577 57.367 -0.790 RESID 97 (C): CB 31.786 31.786 30.236 1.550 RESID 97 (C): H 8.796 8.796 8.288 0.508 RESID 98 (G): N 112.534 112.534 114.880 -2.346 RESID 98 (G): CA 45.798 45.798 45.435 0.363 RESID 98 (G): H 8.776 8.776 8.438 0.338 RESID 99 (T): N 119.083 119.083 116.257 2.826 RESID 99 (T): HA 4.821 4.821 5.525 -0.704 RESID 99 (T): CA 62.294 62.294 61.642 0.652 RESID 99 (T): CB 69.781 69.781 72.062 -2.281 RESID 99 (T): H 8.168 8.168 8.314 -0.146 RESID 100 (I): N 122.250 122.250 123.028 -0.778 RESID 100 (I): HA 4.577 4.577 4.599 -0.022 RESID 100 (I): CA 58.583 58.583 59.213 -0.630 RESID 100 (I): CB 40.509 40.509 41.163 -0.654 RESID 100 (I): H 8.838 8.838 8.622 0.216 RESID 101 (V): N 120.622 120.622 124.012 -3.390 RESID 101 (V): HA 4.650 4.650 4.844 -0.194 RESID 101 (V): CA 60.590 60.590 59.356 1.234 RESID 101 (V): CB 32.889 32.889 34.849 -1.960 RESID 101 (V): H 8.310 8.310 8.278 0.032 RESID 102 (T): N 118.661 118.661 120.432 -1.771 RESID 102 (T): HA 4.658 4.658 4.701 -0.043 RESID 102 (T): CA 60.590 60.590 60.255 0.335 RESID 102 (T): CB 71.189 71.189 70.245 0.944 RESID 102 (T): H 8.867 8.867 8.088 0.779 RESID 103 (E): N 121.906 121.906 120.900 1.006 RESID 103 (E): HA 3.918 3.918 4.054 -0.136 RESID 103 (E): CA 58.927 58.927 58.795 0.132 RESID 103 (E): CB 28.930 28.930 29.210 -0.280 RESID 103 (E): H 9.243 9.243 8.799 0.444 RESID 104 (E): N 116.013 116.013 118.820 -2.807 RESID 104 (E): HA 4.174 4.174 4.145 0.029 RESID 104 (E): CA 56.233 56.233 56.096 0.137 RESID 104 (E): CB 29.467 29.467 29.091 0.376 RESID 104 (E): H 7.716 7.716 7.757 -0.041 RESID 105 (G): N 109.001 109.001 107.590 1.411 RESID 105 (G): CA 44.705 44.705 45.354 -0.649 RESID 105 (G): H 8.045 8.045 8.112 -0.067 RESID 106 (K): N 119.559 119.559 119.288 0.271 RESID 106 (K): HA 4.331 4.331 4.604 -0.273 RESID 106 (K): CA 54.455 54.455 54.609 -0.154 RESID 106 (K): CB 33.422 33.422 33.375 0.047 RESID 106 (K): H 6.924 6.924 7.594 -0.670 RESID 107 (E): N 121.771 121.771 124.359 -2.588 RESID 107 (E): HA 4.954 4.954 4.343 0.611 RESID 107 (E): CA 55.602 55.602 56.425 -0.823 RESID 107 (E): CB 31.285 31.285 30.762 0.523 RESID 107 (E): H 8.371 8.371 8.721 -0.350 RESID 108 (K): N 125.216 125.216 121.620 3.596 RESID 108 (K): HA 4.440 4.440 4.450 -0.010 RESID 108 (K): CA 55.086 55.086 55.435 -0.349 RESID 108 (K): CB 35.915 35.915 34.630 1.285 RESID 108 (K): H 8.946 8.946 8.109 0.837 RESID 109 (K): N 125.136 125.136 127.977 -2.841 RESID 109 (K): HA 4.636 4.636 4.450 0.186 RESID 109 (K): CA 55.774 55.774 56.496 -0.723 RESID 109 (K): CB 32.800 32.800 32.739 0.061 RESID 109 (K): H 8.548 8.548 8.600 -0.052 RESID 110 (V): N 125.626 125.626 127.368 -1.742 RESID 110 (V): HA 4.076 4.076 4.057 0.019 RESID 110 (V): CA 61.564 61.564 62.435 -0.871 RESID 110 (V): CB 33.892 33.892 32.554 1.338 RESID 110 (V): H 8.850 8.850 9.016 -0.166 RESID 111 (N): N 126.837 126.837 126.363 0.474 RESID 111 (N): HA 5.288 5.288 5.398 -0.110 RESID 111 (N): CA 53.309 53.309 52.185 1.124 RESID 111 (N): CB 40.469 40.469 40.104 0.365 RESID 111 (N): H 8.711 8.711 8.362 0.349 RESID 112 (I): N 125.729 125.729 124.213 1.516 RESID 112 (I): HA 4.384 4.384 4.400 -0.016 RESID 112 (I): CA 60.189 60.189 61.193 -1.004 RESID 112 (I): CB 41.852 41.852 41.431 0.421 RESID 112 (I): H 8.931 8.931 8.524 0.407 RESID 113 (D): N 122.734 122.734 127.141 -4.407 RESID 113 (D): HA 5.790 5.790 6.018 -0.228 RESID 113 (D): CA 52.205 52.205 53.572 -1.367 RESID 113 (D): CB 43.521 43.521 44.195 -0.674 RESID 113 (D): H 8.116 8.116 8.519 -0.403 RESID 114 (F): N 116.385 116.385 118.967 -2.582 RESID 114 (F): HA 4.703 4.703 4.709 -0.006 RESID 114 (F): CA 56.462 56.462 56.556 -0.094 RESID 114 (F): CB 39.707 39.707 40.910 -1.203 RESID 114 (F): H 8.613 8.613 8.264 0.349 RESID 115 (E): N 124.642 124.642 120.222 4.420 RESID 115 (E): HA 4.793 4.793 4.359 0.434 RESID 115 (E): CA 51.703 51.703 53.336 -1.633 RESID 115 (E): CB 31.125 31.125 29.409 1.716 RESID 115 (E): H 8.591 8.591 8.318 0.273 RESID 116 (P): HA 4.583 4.583 4.334 0.249 RESID 116 (P): CA 62.351 62.351 62.281 0.070 RESID 116 (P): CB 30.962 30.962 32.312 -1.349 RESID 117 (F): N 116.676 116.676 114.694 1.982 RESID 117 (F): HA 4.194 4.194 4.535 -0.341 RESID 117 (F): CA 58.639 58.639 58.088 0.551 RESID 117 (F): CB 38.752 38.752 39.958 -1.206 RESID 117 (F): H 7.842 7.842 8.152 -0.310 RESID 118 (K): N 118.589 118.589 119.779 -1.190 RESID 118 (K): HA 4.183 4.183 4.272 -0.089 RESID 118 (K): CA 52.334 52.334 52.508 -0.174 RESID 118 (K): CB 34.193 34.193 32.238 1.955 RESID 118 (K): H 6.889 6.889 6.994 -0.105 RESID 119 (P): HA 4.523 4.523 4.511 0.012 RESID 119 (P): CA 62.616 62.616 62.184 0.432 RESID 119 (P): CB 32.172 32.172 32.467 -0.295 RESID 120 (I): N 121.968 121.968 120.804 1.164 RESID 120 (I): HA 3.906 3.906 4.210 -0.304 RESID 120 (I): CA 60.418 60.418 58.733 1.685 RESID 120 (I): CB 38.805 38.805 38.796 0.009 RESID 120 (I): H 7.440 7.440 7.742 -0.302 RESID 121 (N): N 120.951 120.951 125.005 -4.054 RESID 121 (N): HA 4.632 4.632 4.447 0.185 RESID 121 (N): CA 53.882 53.882 54.745 -0.863 RESID 121 (N): CB 39.298 39.298 39.175 0.123 RESID 121 (N): H 8.112 8.112 8.616 -0.504 RESID 122 (Q): N 118.826 118.826 114.945 3.881 RESID 122 (Q): HA 4.412 4.412 4.391 0.021 RESID 122 (Q): CA 54.398 54.398 54.779 -0.381 RESID 122 (Q): CB 31.486 31.486 29.384 2.102 RESID 122 (Q): H 7.009 7.009 7.459 -0.450 RESID 123 (F): N 122.795 122.795 118.728 4.067 RESID 123 (F): HA 4.714 4.714 4.497 0.217 RESID 123 (F): CA 57.207 57.207 58.186 -0.979 RESID 123 (F): CB 39.718 39.718 38.875 0.843 RESID 123 (F): H 8.335 8.335 8.751 -0.416 RESID 124 (M): N 126.990 126.990 126.561 0.429 RESID 124 (M): HA 3.984 3.984 4.517 -0.533 RESID 124 (M): CA 54.799 54.799 54.319 0.480 RESID 124 (M): CB 37.330 37.330 36.423 0.907 RESID 124 (M): H 7.992 7.992 8.543 -0.551 RESID 125 (Y): N 122.216 122.216 124.866 -2.650 RESID 125 (Y): HA 4.904 4.904 4.460 0.444 RESID 125 (Y): CA 56.749 56.749 57.211 -0.462 RESID 125 (Y): CB 41.153 41.153 40.312 0.841 RESID 125 (Y): H 7.552 7.552 8.133 -0.581 RESID 126 (F): N 124.584 124.584 118.134 6.450 RESID 126 (F): HA 4.075 4.075 4.688 -0.613 RESID 126 (F): CA 56.405 56.405 55.459 0.946 RESID 126 (F): CB 44.419 44.419 40.664 3.755 RESID 126 (F): H 8.271 8.271 6.451 1.820 RESID 127 (C): N 124.011 124.011 120.599 3.412 RESID 127 (C): HA 4.796 4.796 4.537 0.259 RESID 127 (C): CA 57.840 57.840 58.241 -0.401 RESID 127 (C): CB 25.931 25.931 30.316 -4.385 RESID 127 (C): H 8.442 8.442 8.780 -0.338 RESID 128 (D): N 127.486 127.486 122.235 5.251 RESID 128 (D): HA 5.006 5.006 4.611 0.395 RESID 128 (D): CA 52.506 52.506 54.320 -1.814 RESID 128 (D): CB 44.396 44.396 41.831 2.565 RESID 128 (D): H 8.907 8.907 8.462 0.445 RESID 129 (N): N 119.092 119.092 114.383 4.709 RESID 129 (N): HA 4.664 4.664 4.251 0.413 RESID 129 (N): CA 52.735 52.735 54.150 -1.415 RESID 129 (N): CB 37.902 37.902 36.733 1.169 RESID 129 (N): H 9.136 9.136 8.773 0.363 RESID 130 (K): N 114.367 114.367 113.381 0.986 RESID 130 (K): HA 4.163 4.163 4.400 -0.237 RESID 130 (K): CA 54.226 54.226 55.730 -1.504 RESID 130 (K): CB 34.092 34.092 34.667 -0.575 RESID 130 (K): H 7.115 7.115 6.994 0.121 RESID 131 (F): N 121.117 121.117 119.426 1.691 RESID 131 (F): HA 4.515 4.515 4.616 -0.101 RESID 131 (F): CA 57.150 57.150 58.648 -1.498 RESID 131 (F): CB 39.089 39.089 40.420 -1.331 RESID 131 (F): H 9.291 9.291 8.688 0.603 RESID 132 (H): N 121.897 121.897 124.219 -2.322 RESID 132 (H): HA 4.383 4.383 4.888 -0.505 RESID 132 (H): CA 56.003 56.003 55.329 0.674 RESID 132 (H): CB 28.343 28.343 31.067 -2.724 RESID 132 (H): H 9.026 9.026 8.468 0.558 RESID 133 (T): N 117.915 117.915 117.843 0.072 RESID 133 (T): HA 4.612 4.612 4.727 -0.115 RESID 133 (T): CA 61.679 61.679 61.892 -0.213 RESID 133 (T): CB 73.856 73.856 70.359 3.497 RESID 133 (T): H 8.700 8.700 8.494 0.206 RESID 134 (E): N 129.072 129.072 127.778 1.294 RESID 134 (E): HA 3.979 3.979 4.189 -0.210 RESID 134 (E): CA 60.533 60.533 59.097 1.436 RESID 134 (E): CB 27.503 27.503 29.936 -2.433 RESID 134 (E): H 10.805 10.805 8.751 2.054 RESID 135 (A): N 122.099 122.099 122.379 -0.280 RESID 135 (A): HA 4.071 4.071 3.945 0.126 RESID 135 (A): CA 54.513 54.513 55.421 -0.908 RESID 135 (A): CB 18.761 18.761 17.963 0.798 RESID 135 (A): H 8.590 8.590 8.678 -0.088 RESID 136 (L): N 116.720 116.720 118.016 -1.296 RESID 136 (L): HA 4.054 4.054 3.971 0.083 RESID 136 (L): CA 56.577 56.577 57.949 -1.372 RESID 136 (L): CB 41.311 41.311 41.513 -0.202 RESID 136 (L): H 7.471 7.471 7.815 -0.344 RESID 137 (T): N 117.177 117.177 112.174 5.003 RESID 137 (T): HA 4.005 4.005 3.960 0.045 RESID 137 (T): CA 66.610 66.610 65.010 1.600 RESID 137 (T): CB 67.980 67.980 68.753 -0.773 RESID 137 (T): H 8.044 8.044 7.551 0.493 RESID 138 (A): N 124.719 124.719 123.602 1.117 RESID 138 (A): HA 4.001 4.001 4.203 -0.202 RESID 138 (A): CA 54.914 54.914 54.867 0.047 RESID 138 (A): CB 17.497 17.497 18.221 -0.724 RESID 138 (A): H 7.695 7.695 8.021 -0.326 RESID 139 (L): N 120.059 120.059 120.785 -0.726 RESID 139 (L): HA 3.999 3.999 4.030 -0.031 RESID 139 (L): CA 57.494 57.494 57.977 -0.484 RESID 139 (L): CB 41.812 41.812 40.756 1.056 RESID 139 (L): H 7.345 7.345 8.339 -0.994 RESID 140 (L): N 117.771 117.771 117.895 -0.124 RESID 140 (L): HA 3.957 3.957 3.910 0.047 RESID 140 (L): CA 56.978 56.978 58.397 -1.419 RESID 140 (L): CB 41.239 41.239 41.408 -0.169 RESID 140 (L): H 7.748 7.748 7.887 -0.139 RESID 141 (S): N 114.778 114.778 113.630 1.148 RESID 141 (S): HA 4.107 4.107 4.216 -0.109 RESID 141 (S): CA 60.647 60.647 61.058 -0.411 RESID 141 (S): CB 62.650 62.650 63.033 -0.383 RESID 141 (S): H 7.807 7.807 7.785 0.022 RESID 142 (D): N 121.827 121.827 122.148 -0.321 RESID 142 (D): HA 4.358 4.358 4.470 -0.112 RESID 142 (D): CA 56.061 56.061 56.686 -0.625 RESID 142 (D): CB 40.609 40.609 41.007 -0.398 RESID 142 (D): H 7.878 7.878 8.101 -0.223 RESID 143 (L): N 120.220 120.220 120.043 0.177 RESID 143 (L): HA 3.972 3.972 4.092 -0.120 RESID 143 (L): CA 56.462 56.462 56.885 -0.423 RESID 143 (L): CB 42.214 42.214 42.432 -0.218 RESID 143 (L): H 7.846 7.846 8.202 -0.356 N HA C CA CB H RESID 3 (D): 1.350 -0.118 ----- -0.504 -0.769 -0.389 RESID 4 (D): 1.731 -0.596 ----- -0.077 -2.111 -0.263 RESID 5 (P): ----- -0.148 ----- -1.302 -0.355 ----- RESID 6 (S): 1.673 -0.019 ----- -1.792 0.812 0.184 RESID 7 (A): 2.445 -0.138 ----- -0.653 0.520 -0.608 RESID 8 (A): 0.145 -0.208 ----- -1.480 0.242 0.142 RESID 9 (D): 1.174 -0.015 ----- -2.006 0.396 0.057 RESID 10 (R): 2.164 -0.618 ----- -0.893 -0.418 -0.007 RESID 11 (N): 0.260 -0.080 ----- -0.789 -0.536 0.366 RESID 12 (V): 1.132 0.968 ----- -0.114 0.359 -0.193 RESID 13 (E): 0.625 -0.605 ----- 5.583 0.903 0.170 RESID 14 (I): 0.005 0.109 ----- -5.567 -1.371 0.454 RESID 15 (W): 3.090 -0.576 ----- 2.990 -0.271 0.611 RESID 16 (K): -3.142 -0.698 ----- 1.878 0.183 0.226 RESID 17 (I): 1.182 -0.228 ----- -0.750 -1.215 -0.771 RESID 18 (K): 2.355 -0.397 ----- 1.300 0.535 0.582 RESID 19 (K): 0.725 -0.489 ----- 0.513 -0.215 0.030 RESID 20 (L): 0.828 -0.088 ----- 0.154 -0.681 -0.175 RESID 21 (I): 0.938 -0.655 ----- 3.262 1.142 0.767 RESID 22 (K): -1.306 -0.260 ----- -0.371 -0.455 -0.244 RESID 23 (S): 0.158 -0.244 ----- 0.421 -1.019 0.047 RESID 24 (L): -0.235 0.386 ----- -0.743 -0.072 -0.136 RESID 25 (E): 1.616 -0.272 ----- 0.015 -0.133 0.553 RESID 26 (A): -0.372 -0.271 ----- 0.302 -0.486 -0.269 RESID 27 (A): -1.848 -0.147 ----- -0.670 0.177 -0.595 RESID 28 (R): 1.848 0.026 ----- -1.083 0.245 0.615 RESID 29 (G): 1.619 ----- ----- -0.487 ----- -0.116 RESID 30 (N): 2.773 0.076 ----- -1.510 -1.264 -0.096 RESID 31 (G): 4.443 ----- ----- -0.722 ----- -0.517 RESID 32 (T): -4.136 0.424 ----- -0.738 ----- 0.073 RESID 33 (S): -0.357 -0.357 ----- 0.723 0.194 -0.461 RESID 34 (M): -0.926 -0.172 ----- 1.456 0.578 0.418 RESID 35 (I): 6.802 1.931 ----- -0.169 -1.431 1.478 RESID 36 (S): 0.641 -0.205 ----- -0.698 0.432 0.364 RESID 37 (L): 4.777 0.113 ----- -0.052 -0.219 1.206 RESID 38 (I): 13.012 0.024 ----- 0.312 -2.029 0.367 RESID 39 (I): 1.735 -0.262 ----- -0.742 2.217 0.723 RESID 40 (P): ----- -0.387 ----- 5.594 0.294 ----- RESID 41 (P): ----- -0.528 ----- 3.506 0.123 ----- RESID 42 (K): -4.616 -0.516 ----- 0.878 -1.925 -0.338 RESID 43 (D): 3.284 -0.365 ----- -0.079 -1.539 -0.204 RESID 44 (Q): -1.354 -0.045 ----- -0.535 0.308 1.252 RESID 45 (I): 2.707 -0.364 ----- -1.005 -1.894 -0.344 RESID 46 (S): -1.684 -0.256 ----- -0.122 -1.268 0.102 RESID 47 (R): 1.774 -0.224 ----- -0.075 1.000 -0.877 RESID 48 (V): 2.851 -0.519 ----- -0.750 -0.233 -0.322 RESID 49 (A): 2.647 -0.113 ----- 0.124 -0.538 1.114 RESID 50 (K): 0.585 -0.250 ----- 0.282 -0.772 -0.400 RESID 51 (M): 3.601 -0.210 ----- 0.332 -1.315 -0.375 RESID 52 (L): 0.030 -0.542 ----- 0.245 -0.084 0.357 RESID 53 (A): 1.709 0.062 ----- -0.518 -0.449 0.241 RESID 54 (D): 5.139 -0.077 ----- 0.241 -1.528 0.484 RESID 55 (E): 2.631 -0.200 ----- -0.387 -0.450 0.696 RESID 56 (F): 1.702 0.423 ----- 0.206 0.389 0.570 RESID 57 (G): 1.070 ----- ----- 0.045 ----- -0.096 RESID 58 (T): 1.663 -0.148 ----- 0.651 -0.258 0.263 RESID 59 (A): 1.339 -0.128 ----- -0.911 0.333 0.217 RESID 60 (S): 0.243 0.500 ----- 1.289 -0.147 -0.319 RESID 61 (N): -2.495 -0.156 ----- -0.609 0.261 -0.512 RESID 62 (I): 2.060 -0.220 ----- 0.952 -0.606 0.063 RESID 63 (K): 3.454 -0.305 ----- 0.709 0.128 0.096 RESID 64 (S): -4.014 0.064 ----- -1.078 -0.339 -0.450 RESID 65 (R): 3.857 0.395 ----- 0.259 3.339 -0.017 RESID 66 (V): -2.061 -0.073 ----- -0.771 0.905 -0.366 RESID 67 (N): 2.090 0.031 ----- -0.741 -0.218 -0.361 RESID 68 (R): 0.599 -0.303 ----- 0.350 0.562 0.934 RESID 69 (L): -3.571 -0.237 ----- -0.168 -0.055 -0.399 RESID 70 (S): 4.346 -0.042 ----- -0.009 -0.092 -0.154 RESID 71 (V): 2.901 -0.393 ----- 1.088 -0.374 0.168 RESID 72 (L): -1.162 -0.235 ----- 0.215 -0.446 -0.360 RESID 73 (G): 1.009 ----- ----- 0.098 ----- -0.646 RESID 74 (A): 2.271 0.016 ----- 1.303 -0.799 0.345 RESID 75 (I): 0.422 -0.284 ----- 0.698 0.268 -0.001 RESID 76 (T): 3.469 0.302 ----- 0.004 0.011 0.317 RESID 77 (S): 0.595 -0.058 ----- 1.235 0.309 0.149 RESID 78 (V): 3.327 -0.295 ----- 1.300 -0.739 0.550 RESID 79 (Q): 0.712 0.038 ----- -0.294 0.387 -0.007 RESID 80 (Q): -0.115 -0.330 ----- 0.009 -0.589 0.101 RESID 81 (R): 0.357 -0.200 ----- -1.727 -2.567 -0.237 RESID 82 (L): -2.254 -0.397 ----- -0.582 -0.383 0.005 RESID 83 (K): -3.995 -0.123 ----- -1.154 -0.053 -0.674 RESID 84 (L): -0.114 -0.166 ----- -0.785 -1.347 -0.434 RESID 85 (Y): 3.221 -0.325 ----- 1.985 3.116 0.335 RESID 86 (N): 0.088 0.141 ----- -1.912 -0.389 0.684 RESID 87 (K): -2.078 0.186 ----- -1.881 1.010 -0.094 RESID 88 (V): 6.552 -0.835 ----- 3.667 0.391 0.179 RESID 89 (P): ----- -0.421 ----- 2.091 0.565 ----- RESID 90 (P): ----- 0.276 ----- 0.806 0.112 ----- RESID 91 (N): -3.126 0.240 ----- -1.648 -0.634 0.726 RESID 92 (G): 2.678 ----- ----- -1.405 ----- 0.746 RESID 93 (L): -8.247 0.181 ----- -0.816 5.386 0.850 RESID 94 (V): -2.114 -0.392 ----- -0.358 -0.341 0.113 RESID 95 (V): 6.310 -0.825 ----- 0.526 1.003 0.407 RESID 96 (Y): -0.461 -0.296 ----- 0.695 -0.272 -0.683 RESID 97 (C): -3.415 -0.227 ----- -0.790 1.550 0.508 RESID 98 (G): -2.346 ----- ----- 0.363 ----- 0.338 RESID 99 (T): 2.826 -0.704 ----- 0.652 -2.281 -0.146 RESID 100 (I): -0.778 -0.022 ----- -0.630 -0.654 0.216 RESID 101 (V): -3.390 -0.194 ----- 1.234 -1.960 0.032 RESID 102 (T): -1.771 -0.043 ----- 0.335 0.944 0.779 RESID 103 (E): 1.006 -0.136 ----- 0.132 -0.280 0.444 RESID 104 (E): -2.807 0.029 ----- 0.137 0.376 -0.041 RESID 105 (G): 1.411 ----- ----- -0.649 ----- -0.067 RESID 106 (K): 0.271 -0.273 ----- -0.154 0.047 -0.670 RESID 107 (E): -2.588 0.611 ----- -0.823 0.523 -0.350 RESID 108 (K): 3.596 -0.010 ----- -0.349 1.285 0.837 RESID 109 (K): -2.841 0.186 ----- -0.723 0.061 -0.052 RESID 110 (V): -1.742 0.019 ----- -0.871 1.338 -0.166 RESID 111 (N): 0.474 -0.110 ----- 1.124 0.365 0.349 RESID 112 (I): 1.516 -0.016 ----- -1.004 0.421 0.407 RESID 113 (D): -4.407 -0.228 ----- -1.367 -0.674 -0.403 RESID 114 (F): -2.582 -0.006 ----- -0.094 -1.203 0.349 RESID 115 (E): 4.420 0.434 ----- -1.633 1.716 0.273 RESID 116 (P): ----- 0.249 ----- 0.070 -1.349 ----- RESID 117 (F): 1.982 -0.341 ----- 0.551 -1.206 -0.310 RESID 118 (K): -1.190 -0.089 ----- -0.174 1.955 -0.105 RESID 119 (P): ----- 0.012 ----- 0.432 -0.295 ----- RESID 120 (I): 1.164 -0.304 ----- 1.685 0.009 -0.302 RESID 121 (N): -4.054 0.185 ----- -0.863 0.123 -0.504 RESID 122 (Q): 3.881 0.021 ----- -0.381 2.102 -0.450 RESID 123 (F): 4.067 0.217 ----- -0.979 0.843 -0.416 RESID 124 (M): 0.429 -0.533 ----- 0.480 0.907 -0.551 RESID 125 (Y): -2.650 0.444 ----- -0.462 0.841 -0.581 RESID 126 (F): 6.450 -0.613 ----- 0.946 3.755 1.820 RESID 127 (C): 3.412 0.259 ----- -0.401 -4.385 -0.338 RESID 128 (D): 5.251 0.395 ----- -1.814 2.565 0.445 RESID 129 (N): 4.709 0.413 ----- -1.415 1.169 0.363 RESID 130 (K): 0.986 -0.237 ----- -1.504 -0.575 0.121 RESID 131 (F): 1.691 -0.101 ----- -1.498 -1.331 0.603 RESID 132 (H): -2.322 -0.505 ----- 0.674 -2.724 0.558 RESID 133 (T): 0.072 -0.115 ----- -0.213 3.497 0.206 RESID 134 (E): 1.294 -0.210 ----- 1.436 -2.433 2.054 RESID 135 (A): -0.280 0.126 ----- -0.908 0.798 -0.088 RESID 136 (L): -1.296 0.083 ----- -1.372 -0.202 -0.344 RESID 137 (T): 5.003 0.045 ----- 1.600 -0.773 0.493 RESID 138 (A): 1.117 -0.202 ----- 0.047 -0.724 -0.326 RESID 139 (L): -0.726 -0.031 ----- -0.484 1.056 -0.994 RESID 140 (L): -0.124 0.047 ----- -1.419 -0.169 -0.139 RESID 141 (S): 1.148 -0.109 ----- -0.411 -0.383 0.022 RESID 142 (D): -0.321 -0.112 ----- -0.625 -0.398 -0.223 RESID 143 (L): 0.177 -0.120 ----- -0.423 -0.218 -0.356 DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 135 Average Difference: -0.783 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 149 Average Difference: 0.099 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 142 Average Difference: 0.044 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 133 Average Difference: 0.034 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 135 Average Difference: -0.082 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 127.413 -1.449 RESID 2 (A): HA 4.612 4.612 4.748 -0.136 RESID 2 (A): CA 52.292 52.292 51.483 0.809 RESID 2 (A): H 8.065 8.065 8.763 -0.698 RESID 3 (D): N 119.188 119.188 117.538 1.650 RESID 3 (D): HA 4.610 4.610 4.645 -0.035 RESID 3 (D): CA 53.882 53.882 53.729 0.153 RESID 3 (D): CB 40.810 40.810 41.328 -0.517 RESID 3 (D): H 8.203 8.203 8.378 -0.175 RESID 4 (D): N 121.607 121.607 122.012 -0.405 RESID 4 (D): HA 4.372 4.372 4.631 -0.259 RESID 4 (D): CA 51.761 51.761 53.586 -1.825 RESID 4 (D): CB 40.910 40.910 41.681 -0.771 RESID 4 (D): H 7.954 7.954 8.081 -0.127 RESID 5 (P): HA 4.252 4.252 4.374 -0.122 RESID 5 (P): CA 63.368 63.368 64.926 -1.558 RESID 5 (P): CB 31.859 31.859 32.092 -0.233 RESID 6 (S): N 115.864 115.864 114.343 1.521 RESID 6 (S): HA 4.252 4.252 4.225 0.027 RESID 6 (S): CA 58.870 58.870 60.327 -1.457 RESID 6 (S): CB 63.368 63.368 62.770 0.598 RESID 6 (S): H 8.310 8.310 8.253 0.057 RESID 7 (A): N 125.955 125.955 123.407 2.548 RESID 7 (A): HA 3.999 3.999 4.117 -0.118 RESID 7 (A): CA 53.309 53.309 54.055 -0.746 RESID 7 (A): CB 18.551 18.551 18.058 0.493 RESID 7 (A): H 7.854 7.854 8.393 -0.539 RESID 8 (A): N 122.354 122.354 121.219 1.135 RESID 8 (A): HA 3.797 3.797 3.986 -0.189 RESID 8 (A): CA 53.595 53.595 54.818 -1.223 RESID 8 (A): CB 18.452 18.452 18.334 0.118 RESID 8 (A): H 7.910 7.910 7.678 0.232 RESID 9 (D): N 119.431 119.431 118.013 1.418 RESID 9 (D): HA 4.319 4.319 4.374 -0.055 RESID 9 (D): CA 55.143 55.143 57.219 -2.076 RESID 9 (D): CB 40.623 40.623 40.292 0.331 RESID 9 (D): H 7.970 7.970 7.971 -0.001 RESID 10 (R): N 122.263 122.263 120.912 1.351 RESID 10 (R): HA 3.836 3.836 4.227 -0.391 RESID 10 (R): CA 57.781 57.781 59.137 -1.356 RESID 10 (R): CB 29.881 29.881 30.266 -0.385 RESID 10 (R): H 8.036 8.036 7.897 0.139 RESID 11 (N): N 118.325 118.325 117.013 1.312 RESID 11 (N): HA 4.303 4.303 4.472 -0.169 RESID 11 (N): CA 55.143 55.143 55.856 -0.713 RESID 11 (N): CB 37.802 37.802 38.358 -0.556 RESID 11 (N): H 8.077 8.077 7.702 0.375 RESID 12 (V): N 122.103 122.103 121.422 0.681 RESID 12 (V): HA 3.615 3.615 2.668 0.947 RESID 12 (V): CA 65.621 65.621 66.023 -0.402 RESID 12 (V): CB 31.486 31.486 31.048 0.438 RESID 12 (V): H 7.741 7.741 7.748 -0.007 RESID 13 (E): N 120.785 120.785 119.473 1.312 RESID 13 (E): HA 3.234 3.234 3.831 -0.597 RESID 13 (E): CA 65.061 65.061 59.383 5.678 RESID 13 (E): CB 29.768 29.768 28.906 0.862 RESID 13 (E): H 7.751 7.751 8.042 -0.291 RESID 14 (I): N 120.199 120.199 120.050 0.149 RESID 14 (I): HA 3.788 3.788 3.591 0.197 RESID 14 (I): CA 58.182 58.182 63.613 -5.431 RESID 14 (I): CB 34.994 34.994 36.349 -1.355 RESID 14 (I): H 7.650 7.650 7.165 0.485 RESID 15 (W): N 120.828 120.828 117.527 3.301 RESID 15 (W): HA 4.053 4.053 4.642 -0.589 RESID 15 (W): CA 60.590 60.590 57.512 3.078 RESID 15 (W): CB 28.444 28.444 28.753 -0.309 RESID 15 (W): H 7.759 7.759 7.165 0.594 RESID 16 (K): N 119.063 119.063 122.209 -3.146 RESID 16 (K): HA 3.490 3.490 4.174 -0.684 RESID 16 (K): CA 59.969 59.969 58.063 1.906 RESID 16 (K): CB 32.178 32.178 31.933 0.245 RESID 16 (K): H 7.963 7.963 7.764 0.199 RESID 17 (I): N 120.609 120.609 119.542 1.067 RESID 17 (I): HA 3.611 3.611 3.888 -0.277 RESID 17 (I): CA 63.456 63.456 64.031 -0.575 RESID 17 (I): CB 36.298 36.298 37.589 -1.291 RESID 17 (I): H 7.630 7.630 8.491 -0.861 RESID 18 (K): N 121.687 121.687 119.261 2.426 RESID 18 (K): HA 3.583 3.583 4.036 -0.453 RESID 18 (K): CA 60.930 60.930 59.442 1.488 RESID 18 (K): CB 32.082 32.082 31.536 0.546 RESID 18 (K): H 8.297 8.297 7.814 0.483 RESID 19 (K): N 119.253 119.253 118.236 1.017 RESID 19 (K): HA 3.617 3.617 4.164 -0.547 RESID 19 (K): CA 58.985 58.985 58.500 0.485 RESID 19 (K): CB 31.859 31.859 32.345 -0.486 RESID 19 (K): H 7.685 7.685 7.657 0.028 RESID 20 (L): N 123.001 123.001 121.974 1.027 RESID 20 (L): HA 3.825 3.825 4.029 -0.204 RESID 20 (L): CA 57.781 57.781 57.710 0.071 RESID 20 (L): CB 41.411 41.411 41.716 -0.305 RESID 20 (L): H 7.509 7.509 7.279 0.230 RESID 21 (I): N 119.392 119.392 119.065 0.327 RESID 21 (I): HA 3.070 3.070 3.732 -0.662 RESID 21 (I): CA 66.495 66.495 63.290 3.205 RESID 21 (I): CB 38.203 38.203 37.076 1.127 RESID 21 (I): H 8.474 8.474 8.175 0.299 RESID 22 (K): N 117.524 117.524 119.185 -1.661 RESID 22 (K): HA 3.806 3.806 4.072 -0.266 RESID 22 (K): CA 58.813 58.813 59.063 -0.251 RESID 22 (K): CB 31.887 31.887 32.258 -0.371 RESID 22 (K): H 7.300 7.300 7.598 -0.298 RESID 23 (S): N 114.880 114.880 115.052 -0.172 RESID 23 (S): HA 4.008 4.008 4.286 -0.278 RESID 23 (S): CA 61.106 61.106 60.583 0.523 RESID 23 (S): CB 62.587 62.587 63.494 -0.907 RESID 23 (S): H 7.653 7.653 7.528 0.125 RESID 24 (L): N 121.607 121.607 123.820 -2.213 RESID 24 (L): HA 3.872 3.872 3.413 0.459 RESID 24 (L): CA 56.863 56.863 57.637 -0.774 RESID 24 (L): CB 41.289 41.289 41.371 -0.082 RESID 24 (L): H 8.158 8.158 7.984 0.174 RESID 25 (E): N 119.392 119.392 117.365 2.027 RESID 25 (E): HA 3.881 3.881 4.200 -0.319 RESID 25 (E): CA 58.583 58.583 58.634 -0.051 RESID 25 (E): CB 29.180 29.180 29.608 -0.427 RESID 25 (E): H 8.344 8.344 7.809 0.535 RESID 26 (A): N 119.228 119.228 120.459 -1.231 RESID 26 (A): HA 4.117 4.117 4.424 -0.307 RESID 26 (A): CA 51.990 51.990 51.347 0.643 RESID 26 (A): CB 18.953 18.953 19.443 -0.490 RESID 26 (A): H 7.154 7.154 7.479 -0.325 RESID 27 (A): N 121.417 121.417 123.543 -2.126 RESID 27 (A): HA 4.070 4.070 4.567 -0.497 RESID 27 (A): CA 52.468 52.468 51.900 0.568 RESID 27 (A): CB 19.303 19.303 20.410 -1.107 RESID 27 (A): H 6.833 6.833 7.602 -0.769 RESID 28 (R): N 123.986 123.986 124.948 -0.962 RESID 28 (R): HA 4.496 4.496 4.688 -0.192 RESID 28 (R): CA 54.169 54.169 55.221 -1.052 RESID 28 (R): CB 32.961 32.961 32.649 0.312 RESID 28 (R): H 8.679 8.679 8.284 0.395 RESID 29 (G): N 109.466 109.466 108.505 0.961 RESID 29 (G): CA 44.389 44.389 44.495 -0.106 RESID 29 (G): H 8.091 8.091 8.189 -0.098 RESID 30 (N): N 120.048 120.048 115.742 4.306 RESID 30 (N): HA 4.655 4.655 4.635 0.020 RESID 30 (N): CA 51.629 51.629 52.992 -1.363 RESID 30 (N): CB 37.802 37.802 39.103 -1.302 RESID 30 (N): H 8.419 8.419 8.439 -0.020 RESID 31 (G): N 110.450 110.450 105.847 4.603 RESID 31 (G): CA 44.686 44.686 45.458 -0.772 RESID 31 (G): H 8.071 8.071 8.601 -0.530 RESID 32 (T): N 112.929 112.929 115.913 -2.984 RESID 32 (T): HA 4.993 4.993 4.541 0.452 RESID 32 (T): CA 59.598 59.598 60.347 -0.749 RESID 32 (T): H 7.747 7.747 7.759 -0.012 RESID 33 (S): N 115.208 115.208 115.566 -0.358 RESID 33 (S): HA 4.335 4.335 4.700 -0.365 RESID 33 (S): CA 58.067 58.067 58.193 -0.126 RESID 33 (S): CB 64.572 64.572 65.540 -0.968 RESID 33 (S): H 7.701 7.701 8.524 -0.824 RESID 34 (M): N 120.869 120.869 122.709 -1.840 RESID 34 (M): HA 4.666 4.666 4.688 -0.022 RESID 34 (M): CA 54.799 54.799 54.643 0.156 RESID 34 (M): CB 34.700 34.700 34.140 0.560 RESID 34 (M): H 8.679 8.679 8.433 0.246 RESID 35 (I): N 126.806 126.806 120.587 6.219 RESID 35 (I): HA 5.170 5.170 3.213 1.957 RESID 35 (I): CA 59.902 59.902 59.772 0.130 RESID 35 (I): CB 39.673 39.673 41.150 -1.477 RESID 35 (I): H 9.562 9.562 8.234 1.328 RESID 36 (S): N 122.217 122.217 123.178 -0.961 RESID 36 (S): HA 4.968 4.968 5.111 -0.143 RESID 36 (S): CA 56.602 56.602 56.927 -0.325 RESID 36 (S): CB 64.572 64.572 64.466 0.106 RESID 36 (S): H 8.422 8.422 8.055 0.367 RESID 37 (L): N 128.938 128.938 123.891 5.047 RESID 37 (L): HA 4.981 4.981 4.920 0.061 RESID 37 (L): CA 53.481 53.481 52.737 0.744 RESID 37 (L): CB 45.376 45.376 45.484 -0.108 RESID 37 (L): H 8.916 8.916 7.630 1.286 RESID 38 (I): N 128.296 128.296 114.928 13.368 RESID 38 (I): HA 4.972 4.972 4.998 -0.026 RESID 38 (I): CA 59.845 59.845 59.673 0.172 RESID 38 (I): CB 39.005 39.005 41.216 -2.211 RESID 38 (I): H 8.740 8.740 8.479 0.261 RESID 39 (I): N 125.429 125.429 123.547 1.882 RESID 39 (I): HA 4.399 4.399 4.635 -0.236 RESID 39 (I): CA 57.723 57.723 58.488 -0.765 RESID 39 (I): CB 40.661 40.661 38.414 2.247 RESID 39 (I): H 8.960 8.960 8.146 0.814 RESID 40 (P): HA 4.407 4.407 4.794 -0.387 RESID 40 (P): CA 67.182 67.182 61.569 5.613 RESID 40 (P): CB 31.372 31.372 31.085 0.287 RESID 41 (P): HA 3.821 3.821 4.397 -0.576 RESID 41 (P): CA 67.815 67.815 64.451 3.364 RESID 41 (P): CB 32.177 32.177 31.863 0.314 RESID 42 (K): N 113.683 113.683 116.490 -2.807 RESID 42 (K): HA 3.956 3.956 4.431 -0.475 RESID 42 (K): CA 56.806 56.806 55.957 0.849 RESID 42 (K): CB 30.182 30.182 32.052 -1.870 RESID 42 (K): H 8.004 8.004 8.239 -0.235 RESID 43 (D): N 121.628 121.628 118.407 3.221 RESID 43 (D): HA 4.435 4.435 4.824 -0.389 RESID 43 (D): CA 52.506 52.506 53.004 -0.498 RESID 43 (D): CB 42.215 42.215 43.643 -1.428 RESID 43 (D): H 7.290 7.290 7.488 -0.198 RESID 44 (Q): N 117.587 117.587 118.144 -0.557 RESID 44 (Q): HA 4.537 4.537 4.606 -0.070 RESID 44 (Q): CA 53.939 53.939 54.596 -0.657 RESID 44 (Q): CB 31.544 31.544 31.045 0.499 RESID 44 (Q): H 9.610 9.610 8.392 1.218 RESID 45 (I): N 126.939 126.939 124.795 2.144 RESID 45 (I): HA 3.301 3.301 3.690 -0.389 RESID 45 (I): CA 63.284 63.284 64.188 -0.904 RESID 45 (I): CB 35.633 35.633 37.530 -1.897 RESID 45 (I): H 8.806 8.806 9.094 -0.288 RESID 46 (S): N 113.239 113.239 114.700 -1.461 RESID 46 (S): HA 3.931 3.931 4.195 -0.264 RESID 46 (S): CA 60.762 60.762 61.327 -0.565 RESID 46 (S): CB 61.464 61.464 62.952 -1.488 RESID 46 (S): H 8.476 8.476 8.358 0.118 RESID 47 (R): N 124.530 124.530 122.454 2.076 RESID 47 (R): HA 3.791 3.791 4.026 -0.235 RESID 47 (R): CA 58.927 58.927 58.885 0.042 RESID 47 (R): CB 30.583 30.583 29.612 0.971 RESID 47 (R): H 6.731 6.731 7.625 -0.894 RESID 48 (V): N 121.935 121.935 119.115 2.820 RESID 48 (V): HA 3.147 3.147 3.694 -0.547 RESID 48 (V): CA 66.208 66.208 66.814 -0.606 RESID 48 (V): CB 31.468 31.468 31.275 0.193 RESID 48 (V): H 7.257 7.257 7.672 -0.415 RESID 49 (A): N 122.345 122.345 119.921 2.424 RESID 49 (A): HA 3.882 3.882 4.017 -0.135 RESID 49 (A): CA 55.143 55.143 54.869 0.274 RESID 49 (A): CB 17.650 17.650 18.239 -0.589 RESID 49 (A): H 8.864 8.864 7.753 1.111 RESID 50 (K): N 120.376 120.376 119.766 0.610 RESID 50 (K): HA 3.903 3.903 4.138 -0.235 RESID 50 (K): CA 58.927 58.927 58.677 0.250 RESID 50 (K): CB 31.586 31.586 32.376 -0.790 RESID 50 (K): H 7.380 7.380 7.779 -0.399 RESID 51 (M): N 121.641 121.641 118.021 3.620 RESID 51 (M): HA 3.935 3.935 4.157 -0.222 RESID 51 (M): CA 58.927 58.927 58.699 0.228 RESID 51 (M): CB 30.734 30.734 32.090 -1.356 RESID 51 (M): H 7.508 7.508 8.072 -0.564 RESID 52 (L): N 120.125 120.125 119.841 0.284 RESID 52 (L): HA 3.657 3.657 4.279 -0.622 RESID 52 (L): CA 57.437 57.437 56.941 0.496 RESID 52 (L): CB 41.554 41.554 41.707 -0.153 RESID 52 (L): H 8.203 8.203 7.848 0.355 RESID 53 (A): N 123.639 123.639 122.443 1.196 RESID 53 (A): HA 3.945 3.945 3.868 0.077 RESID 53 (A): CA 54.799 54.799 55.431 -0.631 RESID 53 (A): CB 17.249 17.249 17.655 -0.406 RESID 53 (A): H 7.775 7.775 7.512 0.263 RESID 54 (D): N 123.165 123.165 118.229 4.936 RESID 54 (D): HA 4.329 4.329 4.431 -0.102 RESID 54 (D): CA 57.207 57.207 57.310 -0.103 RESID 54 (D): CB 39.105 39.105 40.892 -1.787 RESID 54 (D): H 8.156 8.156 7.688 0.468 RESID 55 (E): N 122.017 122.017 119.101 2.916 RESID 55 (E): HA 3.876 3.876 4.070 -0.194 RESID 55 (E): CA 58.583 58.583 58.947 -0.364 RESID 55 (E): CB 29.019 29.019 29.254 -0.235 RESID 55 (E): H 8.221 8.221 7.644 0.577 RESID 56 (F): N 123.334 123.334 121.765 1.569 RESID 56 (F): HA 4.681 4.681 4.232 0.449 RESID 56 (F): CA 61.515 61.515 61.451 0.064 RESID 56 (F): CB 39.212 39.212 38.869 0.343 RESID 56 (F): H 8.711 8.711 8.281 0.430 RESID 57 (G): N 107.156 107.156 105.334 1.822 RESID 57 (G): CA 47.483 47.483 47.425 0.059 RESID 57 (G): H 7.985 7.985 8.086 -0.101 RESID 58 (T): N 118.940 118.940 117.337 1.603 RESID 58 (T): HA 4.062 4.062 4.097 -0.035 RESID 58 (T): CA 65.406 65.406 66.349 -0.943 RESID 58 (T): CB 68.408 68.408 69.031 -0.623 RESID 58 (T): H 7.992 7.992 7.591 0.401 RESID 59 (A): N 126.365 126.365 123.800 2.565 RESID 59 (A): HA 3.928 3.928 4.042 -0.114 RESID 59 (A): CA 53.939 53.939 54.321 -0.382 RESID 59 (A): CB 18.151 18.151 17.925 0.226 RESID 59 (A): H 8.351 8.351 7.799 0.552 RESID 60 (S): N 112.435 112.435 113.271 -0.836 RESID 60 (S): HA 4.632 4.632 4.133 0.499 RESID 60 (S): CA 61.220 61.220 60.206 1.014 RESID 60 (S): CB 62.686 62.686 62.923 -0.237 RESID 60 (S): H 7.459 7.459 7.736 -0.277 RESID 61 (N): N 116.971 116.971 119.038 -2.067 RESID 61 (N): HA 4.513 4.513 4.628 -0.115 RESID 61 (N): CA 53.022 53.022 53.475 -0.453 RESID 61 (N): CB 39.005 39.005 38.805 0.200 RESID 61 (N): H 7.372 7.372 7.779 -0.407 RESID 62 (I): N 123.980 123.980 122.395 1.585 RESID 62 (I): HA 3.636 3.636 3.831 -0.195 RESID 62 (I): CA 63.428 63.428 62.194 1.234 RESID 62 (I): CB 38.430 38.430 39.012 -0.582 RESID 62 (I): H 7.461 7.461 7.377 0.084 RESID 63 (K): N 128.982 128.982 126.051 2.931 RESID 63 (K): HA 3.797 3.797 4.097 -0.300 RESID 63 (K): CA 58.698 58.698 58.127 0.571 RESID 63 (K): CB 32.706 32.706 32.567 0.139 RESID 63 (K): H 8.417 8.417 8.320 0.097 RESID 64 (S): N 114.306 114.306 117.998 -3.692 RESID 64 (S): HA 4.616 4.616 4.549 0.067 RESID 64 (S): CA 56.749 56.749 57.668 -0.919 RESID 64 (S): CB 62.962 62.962 63.358 -0.396 RESID 64 (S): H 7.599 7.599 8.058 -0.459 RESID 65 (R): N 132.125 132.125 128.178 3.947 RESID 65 (R): HA 4.306 4.306 3.896 0.410 RESID 65 (R): CA 59.902 59.902 60.005 -0.103 RESID 65 (R): CB 33.098 33.098 29.862 3.236 RESID 65 (R): H 8.689 8.689 8.826 -0.137 RESID 66 (V): N 116.947 116.947 118.979 -2.032 RESID 66 (V): HA 3.551 3.551 3.556 -0.005 RESID 66 (V): CA 65.463 65.463 66.885 -1.422 RESID 66 (V): CB 31.586 31.586 31.247 0.339 RESID 66 (V): H 7.946 7.946 8.226 -0.280 RESID 67 (N): N 119.499 119.499 116.951 2.548 RESID 67 (N): HA 4.412 4.412 4.343 0.069 RESID 67 (N): CA 55.373 55.373 56.081 -0.708 RESID 67 (N): CB 38.036 38.036 38.233 -0.197 RESID 67 (N): H 7.386 7.386 7.711 -0.325 RESID 68 (R): N 122.132 122.132 121.597 0.535 RESID 68 (R): HA 3.594 3.594 3.904 -0.310 RESID 68 (R): CA 59.798 59.798 59.369 0.429 RESID 68 (R): CB 30.559 30.559 30.045 0.514 RESID 68 (R): H 8.566 8.566 7.610 0.956 RESID 69 (L): N 116.564 116.564 119.520 -2.956 RESID 69 (L): HA 3.783 3.783 4.075 -0.292 RESID 69 (L): CA 57.895 57.895 58.076 -0.181 RESID 69 (L): CB 40.609 40.609 40.595 0.014 RESID 69 (L): H 8.167 8.167 8.635 -0.468 RESID 70 (S): N 116.805 116.805 112.765 4.040 RESID 70 (S): HA 4.132 4.132 4.228 -0.096 RESID 70 (S): CA 61.450 61.450 61.440 0.010 RESID 70 (S): CB 62.635 62.635 62.733 -0.098 RESID 70 (S): H 7.589 7.589 7.560 0.029 RESID 71 (V): N 124.991 124.991 120.886 4.105 RESID 71 (V): HA 3.483 3.483 3.903 -0.420 RESID 71 (V): CA 66.839 66.839 65.460 1.379 RESID 71 (V): CB 31.649 31.649 31.497 0.152 RESID 71 (V): H 7.934 7.934 8.176 -0.242 RESID 72 (L): N 118.680 118.680 120.015 -1.335 RESID 72 (L): HA 3.721 3.721 4.039 -0.318 RESID 72 (L): CA 58.239 58.239 58.065 0.174 RESID 72 (L): CB 40.298 40.298 40.453 -0.155 RESID 72 (L): H 8.354 8.354 8.796 -0.442 RESID 73 (G): N 106.674 106.674 106.096 0.578 RESID 73 (G): CA 46.945 46.945 46.924 0.021 RESID 73 (G): H 8.052 8.052 8.381 -0.329 RESID 74 (A): N 127.313 127.313 124.318 2.995 RESID 74 (A): HA 4.153 4.153 4.032 0.121 RESID 74 (A): CA 55.373 55.373 54.607 0.766 RESID 74 (A): CB 17.806 17.806 18.757 -0.951 RESID 74 (A): H 7.784 7.784 7.375 0.409 RESID 75 (I): N 119.310 119.310 118.740 0.570 RESID 75 (I): HA 3.362 3.362 3.609 -0.247 RESID 75 (I): CA 66.610 66.610 65.885 0.725 RESID 75 (I): CB 38.424 38.424 38.001 0.423 RESID 75 (I): H 8.638 8.638 8.622 0.016 RESID 76 (T): N 116.205 116.205 112.254 3.951 RESID 76 (T): HA 4.227 4.227 3.881 0.346 RESID 76 (T): CA 66.782 66.782 66.680 0.102 RESID 76 (T): CB 68.478 68.478 68.353 0.125 RESID 76 (T): H 8.317 8.317 7.909 0.408 RESID 77 (S): N 118.405 118.405 117.643 0.762 RESID 77 (S): HA 4.173 4.173 4.246 -0.073 RESID 77 (S): CA 62.482 62.482 60.989 1.492 RESID 77 (S): CB 63.484 63.484 63.101 0.383 RESID 77 (S): H 7.843 7.843 7.696 0.147 RESID 78 (V): N 124.171 124.171 122.694 1.477 RESID 78 (V): HA 3.573 3.573 3.765 -0.192 RESID 78 (V): CA 66.724 66.724 66.301 0.423 RESID 78 (V): CB 30.984 30.984 31.418 -0.434 RESID 78 (V): H 8.153 8.153 8.093 0.060 RESID 79 (Q): N 120.008 120.008 118.833 1.175 RESID 79 (Q): HA 3.929 3.929 3.867 0.062 RESID 79 (Q): CA 59.386 59.386 59.591 -0.205 RESID 79 (Q): CB 28.779 28.779 28.318 0.461 RESID 79 (Q): H 8.688 8.688 8.651 0.037 RESID 80 (Q): N 116.870 116.870 118.072 -1.202 RESID 80 (Q): HA 3.775 3.775 4.026 -0.251 RESID 80 (Q): CA 58.526 58.526 59.143 -0.617 RESID 80 (Q): CB 27.977 27.977 28.341 -0.364 RESID 80 (Q): H 7.850 7.850 7.807 0.043 RESID 81 (R): N 119.074 119.074 119.184 -0.110 RESID 81 (R): HA 3.992 3.992 4.102 -0.110 RESID 81 (R): CA 56.634 56.634 58.989 -2.355 RESID 81 (R): CB 28.322 28.322 29.980 -1.659 RESID 81 (R): H 7.520 7.520 7.559 -0.038 RESID 82 (L): N 117.238 117.238 117.560 -0.322 RESID 82 (L): HA 3.891 3.891 4.316 -0.425 RESID 82 (L): CA 57.437 57.437 57.626 -0.189 RESID 82 (L): CB 40.810 40.810 41.258 -0.448 RESID 82 (L): H 8.189 8.189 8.074 0.115 RESID 83 (K): N 114.899 114.899 117.606 -2.707 RESID 83 (K): HA 3.945 3.945 4.094 -0.149 RESID 83 (K): CA 57.666 57.666 58.572 -0.906 RESID 83 (K): CB 31.987 31.987 32.112 -0.125 RESID 83 (K): H 7.064 7.064 7.407 -0.343 RESID 84 (L): N 117.840 117.840 118.075 -0.235 RESID 84 (L): HA 3.873 3.873 4.092 -0.219 RESID 84 (L): CA 55.315 55.315 55.271 0.044 RESID 84 (L): CB 40.929 40.929 41.460 -0.531 RESID 84 (L): H 7.271 7.271 7.817 -0.546 RESID 85 (Y): N 119.720 119.720 117.093 2.627 RESID 85 (Y): HA 4.255 4.255 4.619 -0.364 RESID 85 (Y): CA 58.067 58.067 56.163 1.904 RESID 85 (Y): CB 39.068 39.068 36.158 2.910 RESID 85 (Y): H 7.633 7.633 7.143 0.490 RESID 86 (N): N 119.638 119.638 118.221 1.417 RESID 86 (N): HA 4.474 4.474 4.383 0.091 RESID 86 (N): CA 53.882 53.882 55.929 -2.047 RESID 86 (N): CB 38.742 38.742 38.930 -0.188 RESID 86 (N): H 8.622 8.622 8.115 0.507 RESID 87 (K): N 116.321 116.321 117.859 -1.538 RESID 87 (K): HA 4.498 4.498 4.356 0.141 RESID 87 (K): CA 54.169 54.169 55.888 -1.719 RESID 87 (K): CB 34.673 34.673 34.076 0.597 RESID 87 (K): H 7.631 7.631 7.869 -0.238 RESID 88 (V): N 125.141 125.141 117.501 7.640 RESID 88 (V): HA 3.622 3.622 4.484 -0.862 RESID 88 (V): CA 61.966 61.966 58.098 3.868 RESID 88 (V): CB 32.288 32.288 32.090 0.198 RESID 88 (V): H 8.357 8.357 8.101 0.256 RESID 89 (P): HA 4.253 4.253 4.691 -0.438 RESID 89 (P): CA 63.340 63.340 61.276 2.064 RESID 89 (P): CB 31.554 31.554 31.017 0.537 RESID 90 (P): HA 4.500 4.500 4.250 0.250 RESID 90 (P): CA 65.979 65.979 65.256 0.723 RESID 90 (P): CB 32.188 32.188 32.111 0.077 RESID 91 (N): N 112.735 112.735 116.393 -3.658 RESID 91 (N): HA 4.655 4.655 4.526 0.129 RESID 91 (N): CA 51.875 51.875 53.666 -1.791 RESID 91 (N): CB 37.443 37.443 38.464 -1.021 RESID 91 (N): H 9.163 9.163 8.579 0.584 RESID 92 (G): N 108.893 108.893 106.671 2.222 RESID 92 (G): CA 43.441 43.441 44.709 -1.268 RESID 92 (G): H 7.898 7.898 7.277 0.621 RESID 93 (L): N 117.751 117.751 125.809 -8.058 RESID 93 (L): HA 4.324 4.324 4.170 0.154 RESID 93 (L): CA 53.767 53.767 54.454 -0.687 RESID 93 (L): CB 47.527 47.527 42.096 5.431 RESID 93 (L): H 8.508 8.508 7.652 0.856 RESID 94 (V): N 126.296 126.296 128.757 -2.461 RESID 94 (V): HA 4.350 4.350 4.663 -0.313 RESID 94 (V): CA 60.475 60.475 61.040 -0.565 RESID 94 (V): CB 32.168 32.168 32.477 -0.309 RESID 94 (V): H 8.168 8.168 7.970 0.198 RESID 95 (V): N 125.531 125.531 119.230 6.301 RESID 95 (V): HA 4.140 4.140 5.118 -0.978 RESID 95 (V): CA 60.303 60.303 59.247 1.056 RESID 95 (V): CB 35.195 35.195 34.473 0.722 RESID 95 (V): H 8.744 8.744 8.172 0.572 RESID 96 (Y): N 123.577 123.577 123.668 -0.091 RESID 96 (Y): HA 5.332 5.332 5.599 -0.267 RESID 96 (Y): CA 56.577 56.577 55.939 0.638 RESID 96 (Y): CB 40.620 40.620 41.679 -1.059 RESID 96 (Y): H 8.698 8.698 9.279 -0.581 RESID 97 (C): N 120.144 120.144 122.496 -2.352 RESID 97 (C): HA 5.548 5.548 5.794 -0.246 RESID 97 (C): CA 56.577 56.577 57.027 -0.450 RESID 97 (C): CB 31.786 31.786 30.448 1.337 RESID 97 (C): H 8.796 8.796 8.343 0.453 RESID 98 (G): N 112.534 112.534 112.794 -0.260 RESID 98 (G): CA 45.798 45.798 45.330 0.468 RESID 98 (G): H 8.776 8.776 8.329 0.447 RESID 99 (T): N 119.083 119.083 116.334 2.749 RESID 99 (T): HA 4.821 4.821 5.423 -0.602 RESID 99 (T): CA 62.294 62.294 61.846 0.448 RESID 99 (T): CB 69.781 69.781 70.919 -1.138 RESID 99 (T): H 8.168 8.168 8.392 -0.224 RESID 100 (I): N 122.250 122.250 124.712 -2.462 RESID 100 (I): HA 4.577 4.577 4.625 -0.048 RESID 100 (I): CA 58.583 58.583 58.771 -0.188 RESID 100 (I): CB 40.509 40.509 40.515 -0.006 RESID 100 (I): H 8.838 8.838 8.638 0.200 RESID 101 (V): N 120.622 120.622 124.851 -4.229 RESID 101 (V): HA 4.650 4.650 4.917 -0.267 RESID 101 (V): CA 60.590 60.590 59.536 1.054 RESID 101 (V): CB 32.889 32.889 34.874 -1.985 RESID 101 (V): H 8.310 8.310 8.441 -0.131 RESID 102 (T): N 118.661 118.661 122.584 -3.923 RESID 102 (T): HA 4.658 4.658 4.665 -0.007 RESID 102 (T): CA 60.590 60.590 60.030 0.560 RESID 102 (T): CB 71.189 71.189 70.183 1.006 RESID 102 (T): H 8.867 8.867 8.210 0.657 RESID 103 (E): N 121.906 121.906 120.975 0.931 RESID 103 (E): HA 3.918 3.918 4.056 -0.138 RESID 103 (E): CA 58.927 58.927 58.805 0.122 RESID 103 (E): CB 28.930 28.930 29.521 -0.591 RESID 103 (E): H 9.243 9.243 8.708 0.535 RESID 104 (E): N 116.013 116.013 117.963 -1.950 RESID 104 (E): HA 4.174 4.174 4.152 0.022 RESID 104 (E): CA 56.233 56.233 56.278 -0.045 RESID 104 (E): CB 29.467 29.467 29.297 0.170 RESID 104 (E): H 7.716 7.716 7.786 -0.070 RESID 105 (G): N 109.001 109.001 107.545 1.456 RESID 105 (G): CA 44.705 44.705 45.287 -0.582 RESID 105 (G): H 8.045 8.045 7.922 0.123 RESID 106 (K): N 119.559 119.559 119.012 0.547 RESID 106 (K): HA 4.331 4.331 4.647 -0.316 RESID 106 (K): CA 54.455 54.455 54.471 -0.016 RESID 106 (K): CB 33.422 33.422 33.673 -0.251 RESID 106 (K): H 6.924 6.924 7.577 -0.653 RESID 107 (E): N 121.771 121.771 124.003 -2.232 RESID 107 (E): HA 4.954 4.954 4.352 0.602 RESID 107 (E): CA 55.602 55.602 56.361 -0.759 RESID 107 (E): CB 31.285 31.285 30.788 0.497 RESID 107 (E): H 8.371 8.371 8.745 -0.374 RESID 108 (K): N 125.216 125.216 122.862 2.354 RESID 108 (K): HA 4.440 4.440 4.495 -0.055 RESID 108 (K): CA 55.086 55.086 55.151 -0.065 RESID 108 (K): CB 35.915 35.915 34.670 1.245 RESID 108 (K): H 8.946 8.946 8.397 0.549 RESID 109 (K): N 125.136 125.136 128.124 -2.988 RESID 109 (K): HA 4.636 4.636 4.523 0.113 RESID 109 (K): CA 55.774 55.774 56.073 -0.299 RESID 109 (K): CB 32.800 32.800 32.218 0.582 RESID 109 (K): H 8.548 8.548 8.646 -0.098 RESID 110 (V): N 125.626 125.626 128.234 -2.608 RESID 110 (V): HA 4.076 4.076 4.113 -0.037 RESID 110 (V): CA 61.564 61.564 62.346 -0.782 RESID 110 (V): CB 33.892 33.892 32.722 1.170 RESID 110 (V): H 8.850 8.850 9.035 -0.185 RESID 111 (N): N 126.837 126.837 126.256 0.581 RESID 111 (N): HA 5.288 5.288 5.450 -0.162 RESID 111 (N): CA 53.309 53.309 52.173 1.136 RESID 111 (N): CB 40.469 40.469 40.240 0.229 RESID 111 (N): H 8.711 8.711 8.419 0.291 RESID 112 (I): N 125.729 125.729 124.371 1.358 RESID 112 (I): HA 4.384 4.384 4.376 0.008 RESID 112 (I): CA 60.189 60.189 61.176 -0.987 RESID 112 (I): CB 41.852 41.852 41.283 0.569 RESID 112 (I): H 8.931 8.931 8.483 0.448 RESID 113 (D): N 122.734 122.734 127.192 -4.458 RESID 113 (D): HA 5.790 5.790 5.975 -0.185 RESID 113 (D): CA 52.205 52.205 53.350 -1.145 RESID 113 (D): CB 43.521 43.521 44.337 -0.816 RESID 113 (D): H 8.116 8.116 8.610 -0.494 RESID 114 (F): N 116.385 116.385 119.724 -3.339 RESID 114 (F): HA 4.703 4.703 4.723 -0.020 RESID 114 (F): CA 56.462 56.462 56.462 -0.000 RESID 114 (F): CB 39.707 39.707 40.490 -0.783 RESID 114 (F): H 8.613 8.613 8.310 0.303 RESID 115 (E): N 124.642 124.642 120.107 4.535 RESID 115 (E): HA 4.793 4.793 4.407 0.386 RESID 115 (E): CA 51.703 51.703 53.023 -1.320 RESID 115 (E): CB 31.125 31.125 29.582 1.543 RESID 115 (E): H 8.591 8.591 8.256 0.335 RESID 116 (P): HA 4.583 4.583 4.240 0.343 RESID 116 (P): CA 62.351 62.351 62.231 0.120 RESID 116 (P): CB 30.962 30.962 32.431 -1.468 RESID 117 (F): N 116.676 116.676 114.164 2.512 RESID 117 (F): HA 4.194 4.194 4.483 -0.289 RESID 117 (F): CA 58.639 58.639 58.322 0.317 RESID 117 (F): CB 38.752 38.752 40.143 -1.391 RESID 117 (F): H 7.842 7.842 8.158 -0.316 RESID 118 (K): N 118.589 118.589 119.570 -0.981 RESID 118 (K): HA 4.183 4.183 4.206 -0.023 RESID 118 (K): CA 52.334 52.334 52.671 -0.337 RESID 118 (K): CB 34.193 34.193 32.227 1.966 RESID 118 (K): H 6.889 6.889 6.876 0.013 RESID 119 (P): HA 4.523 4.523 4.482 0.041 RESID 119 (P): CA 62.616 62.616 61.974 0.642 RESID 119 (P): CB 32.172 32.172 32.469 -0.297 RESID 120 (I): N 121.968 121.968 121.437 0.531 RESID 120 (I): HA 3.906 3.906 4.207 -0.301 RESID 120 (I): CA 60.418 60.418 58.385 2.033 RESID 120 (I): CB 38.805 38.805 38.457 0.348 RESID 120 (I): H 7.440 7.440 7.691 -0.251 RESID 121 (N): N 120.951 120.951 126.109 -5.158 RESID 121 (N): HA 4.632 4.632 4.410 0.222 RESID 121 (N): CA 53.882 53.882 55.151 -1.270 RESID 121 (N): CB 39.298 39.298 38.516 0.782 RESID 121 (N): H 8.112 8.112 9.050 -0.938 RESID 122 (Q): N 118.826 118.826 115.465 3.361 RESID 122 (Q): HA 4.412 4.412 4.341 0.071 RESID 122 (Q): CA 54.398 54.398 54.579 -0.181 RESID 122 (Q): CB 31.486 31.486 30.569 0.917 RESID 122 (Q): H 7.009 7.009 7.518 -0.509 RESID 123 (F): N 122.795 122.795 118.019 4.776 RESID 123 (F): HA 4.714 4.714 4.409 0.305 RESID 123 (F): CA 57.207 57.207 57.797 -0.591 RESID 123 (F): CB 39.718 39.718 39.032 0.685 RESID 123 (F): H 8.335 8.335 8.588 -0.253 RESID 124 (M): N 126.990 126.990 126.420 0.570 RESID 124 (M): HA 3.984 3.984 4.436 -0.452 RESID 124 (M): CA 54.799 54.799 54.439 0.360 RESID 124 (M): CB 37.330 37.330 36.448 0.882 RESID 124 (M): H 7.992 7.992 8.426 -0.434 RESID 125 (Y): N 122.216 122.216 124.770 -2.554 RESID 125 (Y): HA 4.904 4.904 4.497 0.407 RESID 125 (Y): CA 56.749 56.749 57.287 -0.538 RESID 125 (Y): CB 41.153 41.153 40.325 0.828 RESID 125 (Y): H 7.552 7.552 8.113 -0.561 RESID 126 (F): N 124.584 124.584 118.235 6.349 RESID 126 (F): HA 4.075 4.075 4.780 -0.705 RESID 126 (F): CA 56.405 56.405 55.526 0.879 RESID 126 (F): CB 44.419 44.419 41.099 3.321 RESID 126 (F): H 8.271 8.271 6.545 1.726 RESID 127 (C): N 124.011 124.011 118.962 5.049 RESID 127 (C): HA 4.796 4.796 4.692 0.104 RESID 127 (C): CA 57.840 57.840 56.780 1.060 RESID 127 (C): CB 25.931 25.931 30.915 -4.984 RESID 127 (C): H 8.442 8.442 8.798 -0.356 RESID 128 (D): N 127.486 127.486 121.135 6.351 RESID 128 (D): HA 5.006 5.006 4.585 0.421 RESID 128 (D): CA 52.506 52.506 54.465 -1.959 RESID 128 (D): CB 44.396 44.396 41.382 3.014 RESID 128 (D): H 8.907 8.907 8.344 0.563 RESID 129 (N): N 119.092 119.092 117.127 1.965 RESID 129 (N): HA 4.664 4.664 4.174 0.490 RESID 129 (N): CA 52.735 52.735 54.464 -1.729 RESID 129 (N): CB 37.902 37.902 37.970 -0.068 RESID 129 (N): H 9.136 9.136 8.861 0.275 RESID 130 (K): N 114.367 114.367 114.001 0.366 RESID 130 (K): HA 4.163 4.163 4.402 -0.239 RESID 130 (K): CA 54.226 54.226 55.096 -0.870 RESID 130 (K): CB 34.092 34.092 34.138 -0.046 RESID 130 (K): H 7.115 7.115 7.160 -0.045 RESID 131 (F): N 121.117 121.117 121.341 -0.224 RESID 131 (F): HA 4.515 4.515 4.526 -0.011 RESID 131 (F): CA 57.150 57.150 59.084 -1.934 RESID 131 (F): CB 39.089 39.089 39.907 -0.818 RESID 131 (F): H 9.291 9.291 8.802 0.489 RESID 132 (H): N 121.897 121.897 125.929 -4.032 RESID 132 (H): HA 4.383 4.383 4.839 -0.456 RESID 132 (H): CA 56.003 56.003 55.843 0.160 RESID 132 (H): CB 28.343 28.343 30.011 -1.668 RESID 132 (H): H 9.026 9.026 8.357 0.669 RESID 133 (T): N 117.915 117.915 118.290 -0.375 RESID 133 (T): HA 4.612 4.612 4.758 -0.146 RESID 133 (T): CA 61.679 61.679 61.894 -0.215 RESID 133 (T): CB 73.856 73.856 70.703 3.153 RESID 133 (T): H 8.700 8.700 8.319 0.381 RESID 134 (E): N 129.072 129.072 127.736 1.336 RESID 134 (E): HA 3.979 3.979 4.223 -0.244 RESID 134 (E): CA 60.533 60.533 59.464 1.069 RESID 134 (E): CB 27.503 27.503 29.656 -2.153 RESID 134 (E): H 10.805 10.805 8.672 2.133 RESID 135 (A): N 122.099 122.099 122.267 -0.168 RESID 135 (A): HA 4.071 4.071 4.058 0.013 RESID 135 (A): CA 54.513 54.513 55.092 -0.579 RESID 135 (A): CB 18.761 18.761 17.854 0.907 RESID 135 (A): H 8.590 8.590 8.582 0.008 RESID 136 (L): N 116.720 116.720 117.975 -1.255 RESID 136 (L): HA 4.054 4.054 3.980 0.074 RESID 136 (L): CA 56.577 56.577 57.952 -1.375 RESID 136 (L): CB 41.311 41.311 41.540 -0.229 RESID 136 (L): H 7.471 7.471 7.812 -0.341 RESID 137 (T): N 117.177 117.177 112.706 4.471 RESID 137 (T): HA 4.005 4.005 4.026 -0.021 RESID 137 (T): CA 66.610 66.610 65.342 1.268 RESID 137 (T): CB 67.980 67.980 68.881 -0.901 RESID 137 (T): H 8.044 8.044 7.592 0.452 RESID 138 (A): N 124.719 124.719 124.171 0.548 RESID 138 (A): HA 4.001 4.001 4.315 -0.314 RESID 138 (A): CA 54.914 54.914 54.475 0.439 RESID 138 (A): CB 17.497 17.497 18.652 -1.155 RESID 138 (A): H 7.695 7.695 8.101 -0.406 RESID 139 (L): N 120.059 120.059 120.550 -0.491 RESID 139 (L): HA 3.999 3.999 3.992 0.007 RESID 139 (L): CA 57.494 57.494 57.891 -0.397 RESID 139 (L): CB 41.812 41.812 40.696 1.116 RESID 139 (L): H 7.345 7.345 8.331 -0.986 RESID 140 (L): N 117.771 117.771 118.914 -1.143 RESID 140 (L): HA 3.957 3.957 3.965 -0.008 RESID 140 (L): CA 56.978 56.978 58.902 -1.924 RESID 140 (L): CB 41.239 41.239 41.718 -0.479 RESID 140 (L): H 7.748 7.748 7.880 -0.132 RESID 141 (S): N 114.778 114.778 112.769 2.009 RESID 141 (S): HA 4.107 4.107 4.198 -0.091 RESID 141 (S): CA 60.647 60.647 60.912 -0.265 RESID 141 (S): CB 62.650 62.650 62.755 -0.105 RESID 141 (S): H 7.807 7.807 7.783 0.024 RESID 142 (D): N 121.827 121.827 120.774 1.053 RESID 142 (D): HA 4.358 4.358 4.542 -0.184 RESID 142 (D): CA 56.061 56.061 56.206 -0.145 RESID 142 (D): CB 40.609 40.609 41.406 -0.797 RESID 142 (D): H 7.878 7.878 7.882 -0.004 RESID 143 (L): N 120.220 120.220 120.466 -0.246 RESID 143 (L): HA 3.972 3.972 4.195 -0.223 RESID 143 (L): CA 56.462 56.462 57.065 -0.603 RESID 143 (L): CB 42.214 42.214 42.506 -0.292 RESID 143 (L): H 7.846 7.846 8.239 -0.393 N HA C CA CB H RESID 3 (D): 1.650 -0.035 ----- 0.153 -0.517 -0.175 RESID 4 (D): -0.405 -0.259 ----- -1.825 -0.771 -0.127 RESID 5 (P): ----- -0.122 ----- -1.558 -0.233 ----- RESID 6 (S): 1.521 0.027 ----- -1.457 0.598 0.057 RESID 7 (A): 2.548 -0.118 ----- -0.746 0.493 -0.539 RESID 8 (A): 1.135 -0.189 ----- -1.223 0.118 0.232 RESID 9 (D): 1.418 -0.055 ----- -2.076 0.331 -0.001 RESID 10 (R): 1.351 -0.391 ----- -1.356 -0.385 0.139 RESID 11 (N): 1.312 -0.169 ----- -0.713 -0.556 0.375 RESID 12 (V): 0.681 0.947 ----- -0.402 0.438 -0.007 RESID 13 (E): 1.312 -0.597 ----- 5.678 0.862 -0.291 RESID 14 (I): 0.149 0.197 ----- -5.431 -1.355 0.485 RESID 15 (W): 3.301 -0.589 ----- 3.078 -0.309 0.594 RESID 16 (K): -3.146 -0.684 ----- 1.906 0.245 0.199 RESID 17 (I): 1.067 -0.277 ----- -0.575 -1.291 -0.861 RESID 18 (K): 2.426 -0.453 ----- 1.488 0.546 0.483 RESID 19 (K): 1.017 -0.547 ----- 0.485 -0.486 0.028 RESID 20 (L): 1.027 -0.204 ----- 0.071 -0.305 0.230 RESID 21 (I): 0.327 -0.662 ----- 3.205 1.127 0.299 RESID 22 (K): -1.661 -0.266 ----- -0.251 -0.371 -0.298 RESID 23 (S): -0.172 -0.278 ----- 0.523 -0.907 0.125 RESID 24 (L): -2.213 0.459 ----- -0.774 -0.082 0.174 RESID 25 (E): 2.027 -0.319 ----- -0.051 -0.427 0.535 RESID 26 (A): -1.231 -0.307 ----- 0.643 -0.490 -0.325 RESID 27 (A): -2.126 -0.497 ----- 0.568 -1.107 -0.769 RESID 28 (R): -0.962 -0.192 ----- -1.052 0.312 0.395 RESID 29 (G): 0.961 ----- ----- -0.106 ----- -0.098 RESID 30 (N): 4.306 0.020 ----- -1.363 -1.302 -0.020 RESID 31 (G): 4.603 ----- ----- -0.772 ----- -0.530 RESID 32 (T): -2.984 0.452 ----- -0.749 ----- -0.012 RESID 33 (S): -0.358 -0.365 ----- -0.126 -0.968 -0.824 RESID 34 (M): -1.840 -0.022 ----- 0.156 0.560 0.246 RESID 35 (I): 6.219 1.957 ----- 0.130 -1.477 1.328 RESID 36 (S): -0.961 -0.143 ----- -0.325 0.106 0.367 RESID 37 (L): 5.047 0.061 ----- 0.744 -0.108 1.286 RESID 38 (I): 13.368 -0.026 ----- 0.172 -2.211 0.261 RESID 39 (I): 1.882 -0.236 ----- -0.765 2.247 0.814 RESID 40 (P): ----- -0.387 ----- 5.613 0.287 ----- RESID 41 (P): ----- -0.576 ----- 3.364 0.314 ----- RESID 42 (K): -2.807 -0.475 ----- 0.849 -1.870 -0.235 RESID 43 (D): 3.221 -0.389 ----- -0.498 -1.428 -0.198 RESID 44 (Q): -0.557 -0.070 ----- -0.657 0.499 1.218 RESID 45 (I): 2.144 -0.389 ----- -0.904 -1.897 -0.288 RESID 46 (S): -1.461 -0.264 ----- -0.565 -1.488 0.118 RESID 47 (R): 2.076 -0.235 ----- 0.042 0.971 -0.894 RESID 48 (V): 2.820 -0.547 ----- -0.606 0.193 -0.415 RESID 49 (A): 2.424 -0.135 ----- 0.274 -0.589 1.111 RESID 50 (K): 0.610 -0.235 ----- 0.250 -0.790 -0.399 RESID 51 (M): 3.620 -0.222 ----- 0.228 -1.356 -0.564 RESID 52 (L): 0.284 -0.622 ----- 0.496 -0.153 0.355 RESID 53 (A): 1.196 0.077 ----- -0.631 -0.406 0.263 RESID 54 (D): 4.936 -0.102 ----- -0.103 -1.787 0.468 RESID 55 (E): 2.916 -0.194 ----- -0.364 -0.235 0.577 RESID 56 (F): 1.569 0.449 ----- 0.064 0.343 0.430 RESID 57 (G): 1.822 ----- ----- 0.059 ----- -0.101 RESID 58 (T): 1.603 -0.035 ----- -0.943 -0.623 0.401 RESID 59 (A): 2.565 -0.114 ----- -0.382 0.226 0.552 RESID 60 (S): -0.836 0.499 ----- 1.014 -0.237 -0.277 RESID 61 (N): -2.067 -0.115 ----- -0.453 0.200 -0.407 RESID 62 (I): 1.585 -0.195 ----- 1.234 -0.582 0.084 RESID 63 (K): 2.931 -0.300 ----- 0.571 0.139 0.097 RESID 64 (S): -3.692 0.067 ----- -0.919 -0.396 -0.459 RESID 65 (R): 3.947 0.410 ----- -0.103 3.236 -0.137 RESID 66 (V): -2.032 -0.005 ----- -1.422 0.339 -0.280 RESID 67 (N): 2.548 0.069 ----- -0.708 -0.197 -0.325 RESID 68 (R): 0.535 -0.310 ----- 0.429 0.514 0.956 RESID 69 (L): -2.956 -0.292 ----- -0.181 0.014 -0.468 RESID 70 (S): 4.040 -0.096 ----- 0.010 -0.098 0.029 RESID 71 (V): 4.105 -0.420 ----- 1.379 0.152 -0.242 RESID 72 (L): -1.335 -0.318 ----- 0.174 -0.155 -0.442 RESID 73 (G): 0.578 ----- ----- 0.021 ----- -0.329 RESID 74 (A): 2.995 0.121 ----- 0.766 -0.951 0.409 RESID 75 (I): 0.570 -0.247 ----- 0.725 0.423 0.016 RESID 76 (T): 3.951 0.346 ----- 0.102 0.125 0.408 RESID 77 (S): 0.762 -0.073 ----- 1.492 0.383 0.147 RESID 78 (V): 1.477 -0.192 ----- 0.423 -0.434 0.060 RESID 79 (Q): 1.175 0.062 ----- -0.205 0.461 0.037 RESID 80 (Q): -1.202 -0.251 ----- -0.617 -0.364 0.043 RESID 81 (R): -0.110 -0.110 ----- -2.355 -1.659 -0.038 RESID 82 (L): -0.322 -0.425 ----- -0.189 -0.448 0.115 RESID 83 (K): -2.707 -0.149 ----- -0.906 -0.125 -0.343 RESID 84 (L): -0.235 -0.219 ----- 0.044 -0.531 -0.546 RESID 85 (Y): 2.627 -0.364 ----- 1.904 2.910 0.490 RESID 86 (N): 1.417 0.091 ----- -2.047 -0.188 0.507 RESID 87 (K): -1.538 0.141 ----- -1.719 0.597 -0.238 RESID 88 (V): 7.640 -0.862 ----- 3.868 0.198 0.256 RESID 89 (P): ----- -0.438 ----- 2.064 0.537 ----- RESID 90 (P): ----- 0.250 ----- 0.723 0.077 ----- RESID 91 (N): -3.658 0.129 ----- -1.791 -1.021 0.584 RESID 92 (G): 2.222 ----- ----- -1.268 ----- 0.621 RESID 93 (L): -8.058 0.154 ----- -0.687 5.431 0.856 RESID 94 (V): -2.461 -0.313 ----- -0.565 -0.309 0.198 RESID 95 (V): 6.301 -0.978 ----- 1.056 0.722 0.572 RESID 96 (Y): -0.091 -0.267 ----- 0.638 -1.059 -0.581 RESID 97 (C): -2.352 -0.246 ----- -0.450 1.337 0.453 RESID 98 (G): -0.260 ----- ----- 0.468 ----- 0.447 RESID 99 (T): 2.749 -0.602 ----- 0.448 -1.138 -0.224 RESID 100 (I): -2.462 -0.048 ----- -0.188 -0.006 0.200 RESID 101 (V): -4.229 -0.267 ----- 1.054 -1.985 -0.131 RESID 102 (T): -3.923 -0.007 ----- 0.560 1.006 0.657 RESID 103 (E): 0.931 -0.138 ----- 0.122 -0.591 0.535 RESID 104 (E): -1.950 0.022 ----- -0.045 0.170 -0.070 RESID 105 (G): 1.456 ----- ----- -0.582 ----- 0.123 RESID 106 (K): 0.547 -0.316 ----- -0.016 -0.251 -0.653 RESID 107 (E): -2.232 0.602 ----- -0.759 0.497 -0.374 RESID 108 (K): 2.354 -0.055 ----- -0.065 1.245 0.549 RESID 109 (K): -2.988 0.113 ----- -0.299 0.582 -0.098 RESID 110 (V): -2.608 -0.037 ----- -0.782 1.170 -0.185 RESID 111 (N): 0.581 -0.162 ----- 1.136 0.229 0.291 RESID 112 (I): 1.358 0.008 ----- -0.987 0.569 0.448 RESID 113 (D): -4.458 -0.185 ----- -1.145 -0.816 -0.494 RESID 114 (F): -3.339 -0.020 ----- -0.000 -0.783 0.303 RESID 115 (E): 4.535 0.386 ----- -1.320 1.543 0.335 RESID 116 (P): ----- 0.343 ----- 0.120 -1.468 ----- RESID 117 (F): 2.512 -0.289 ----- 0.317 -1.391 -0.316 RESID 118 (K): -0.981 -0.023 ----- -0.337 1.966 0.013 RESID 119 (P): ----- 0.041 ----- 0.642 -0.297 ----- RESID 120 (I): 0.531 -0.301 ----- 2.033 0.348 -0.251 RESID 121 (N): -5.158 0.222 ----- -1.270 0.782 -0.938 RESID 122 (Q): 3.361 0.071 ----- -0.181 0.917 -0.509 RESID 123 (F): 4.776 0.305 ----- -0.591 0.685 -0.253 RESID 124 (M): 0.570 -0.452 ----- 0.360 0.882 -0.434 RESID 125 (Y): -2.554 0.407 ----- -0.538 0.828 -0.561 RESID 126 (F): 6.349 -0.705 ----- 0.879 3.321 1.726 RESID 127 (C): 5.049 0.104 ----- 1.060 -4.984 -0.356 RESID 128 (D): 6.351 0.421 ----- -1.959 3.014 0.563 RESID 129 (N): 1.965 0.490 ----- -1.729 -0.068 0.275 RESID 130 (K): 0.366 -0.239 ----- -0.870 -0.046 -0.045 RESID 131 (F): -0.224 -0.011 ----- -1.934 -0.818 0.489 RESID 132 (H): -4.032 -0.456 ----- 0.160 -1.668 0.669 RESID 133 (T): -0.375 -0.146 ----- -0.215 3.153 0.381 RESID 134 (E): 1.336 -0.244 ----- 1.069 -2.153 2.133 RESID 135 (A): -0.168 0.013 ----- -0.579 0.907 0.008 RESID 136 (L): -1.255 0.074 ----- -1.375 -0.229 -0.341 RESID 137 (T): 4.471 -0.021 ----- 1.268 -0.901 0.452 RESID 138 (A): 0.548 -0.314 ----- 0.439 -1.155 -0.406 RESID 139 (L): -0.491 0.007 ----- -0.397 1.116 -0.986 RESID 140 (L): -1.143 -0.008 ----- -1.924 -0.479 -0.132 RESID 141 (S): 2.009 -0.091 ----- -0.265 -0.105 0.024 RESID 142 (D): 1.053 -0.184 ----- -0.145 -0.797 -0.004 RESID 143 (L): -0.246 -0.223 ----- -0.603 -0.292 -0.393 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 135 Average Difference: -0.715 +/- 2.888 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 149 Average Difference: 0.106 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 142 Average Difference: 0.037 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 133 Average Difference: 0.044 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 135 Average Difference: -0.072 +/- 0.515 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 126.448 -0.484 RESID 2 (A): HA 4.612 4.612 4.416 0.196 RESID 2 (A): CA 52.292 52.292 51.715 0.577 RESID 2 (A): H 8.065 8.065 8.488 -0.423 RESID 3 (D): N 119.188 119.188 119.976 -0.788 RESID 3 (D): HA 4.610 4.610 4.712 -0.102 RESID 3 (D): CA 53.882 53.882 53.367 0.515 RESID 3 (D): CB 40.810 40.810 41.022 -0.212 RESID 3 (D): H 8.203 8.203 8.370 -0.167 RESID 4 (D): N 121.607 121.607 123.885 -2.278 RESID 4 (D): HA 4.372 4.372 4.833 -0.461 RESID 4 (D): CA 51.761 51.761 52.062 -0.301 RESID 4 (D): CB 40.910 40.910 42.040 -1.130 RESID 4 (D): H 7.954 7.954 8.389 -0.435 RESID 5 (P): HA 4.252 4.252 4.374 -0.122 RESID 5 (P): CA 63.368 63.368 64.605 -1.237 RESID 5 (P): CB 31.859 31.859 32.337 -0.477 RESID 6 (S): N 115.864 115.864 113.326 2.538 RESID 6 (S): HA 4.252 4.252 4.428 -0.176 RESID 6 (S): CA 58.870 58.870 59.543 -0.673 RESID 6 (S): CB 63.368 63.368 63.021 0.347 RESID 6 (S): H 8.310 8.310 7.852 0.458 RESID 7 (A): N 125.955 125.955 123.973 1.982 RESID 7 (A): HA 3.999 3.999 4.233 -0.234 RESID 7 (A): CA 53.309 53.309 54.110 -0.801 RESID 7 (A): CB 18.551 18.551 17.785 0.766 RESID 7 (A): H 7.854 7.854 8.463 -0.609 RESID 8 (A): N 122.354 122.354 121.294 1.060 RESID 8 (A): HA 3.797 3.797 4.005 -0.208 RESID 8 (A): CA 53.595 53.595 55.103 -1.508 RESID 8 (A): CB 18.452 18.452 18.249 0.203 RESID 8 (A): H 7.910 7.910 7.816 0.094 RESID 9 (D): N 119.431 119.431 117.776 1.655 RESID 9 (D): HA 4.319 4.319 4.392 -0.073 RESID 9 (D): CA 55.143 55.143 57.220 -2.077 RESID 9 (D): CB 40.623 40.623 40.367 0.256 RESID 9 (D): H 7.970 7.970 7.916 0.054 RESID 10 (R): N 122.263 122.263 121.003 1.260 RESID 10 (R): HA 3.836 3.836 4.234 -0.398 RESID 10 (R): CA 57.781 57.781 59.054 -1.273 RESID 10 (R): CB 29.881 29.881 30.262 -0.380 RESID 10 (R): H 8.036 8.036 7.888 0.148 RESID 11 (N): N 118.325 118.325 117.087 1.238 RESID 11 (N): HA 4.303 4.303 4.473 -0.170 RESID 11 (N): CA 55.143 55.143 55.872 -0.729 RESID 11 (N): CB 37.802 37.802 38.288 -0.486 RESID 11 (N): H 8.077 8.077 7.770 0.307 RESID 12 (V): N 122.103 122.103 121.319 0.784 RESID 12 (V): HA 3.615 3.615 2.677 0.938 RESID 12 (V): CA 65.621 65.621 66.043 -0.422 RESID 12 (V): CB 31.486 31.486 31.091 0.395 RESID 12 (V): H 7.741 7.741 7.679 0.062 RESID 13 (E): N 120.785 120.785 119.515 1.270 RESID 13 (E): HA 3.234 3.234 3.888 -0.654 RESID 13 (E): CA 65.061 65.061 59.384 5.677 RESID 13 (E): CB 29.768 29.768 28.928 0.840 RESID 13 (E): H 7.751 7.751 7.991 -0.240 RESID 14 (I): N 120.199 120.199 120.137 0.062 RESID 14 (I): HA 3.788 3.788 3.542 0.246 RESID 14 (I): CA 58.182 58.182 63.579 -5.397 RESID 14 (I): CB 34.994 34.994 36.334 -1.340 RESID 14 (I): H 7.650 7.650 7.152 0.498 RESID 15 (W): N 120.828 120.828 117.550 3.278 RESID 15 (W): HA 4.053 4.053 4.629 -0.576 RESID 15 (W): CA 60.590 60.590 57.565 3.025 RESID 15 (W): CB 28.444 28.444 28.709 -0.265 RESID 15 (W): H 7.759 7.759 7.139 0.620 RESID 16 (K): N 119.063 119.063 122.217 -3.154 RESID 16 (K): HA 3.490 3.490 4.175 -0.685 RESID 16 (K): CA 59.969 59.969 58.082 1.887 RESID 16 (K): CB 32.178 32.178 31.923 0.255 RESID 16 (K): H 7.963 7.963 7.762 0.201 RESID 17 (I): N 120.609 120.609 119.599 1.010 RESID 17 (I): HA 3.611 3.611 3.896 -0.285 RESID 17 (I): CA 63.456 63.456 64.125 -0.669 RESID 17 (I): CB 36.298 36.298 37.596 -1.298 RESID 17 (I): H 7.630 7.630 8.493 -0.863 RESID 18 (K): N 121.687 121.687 119.292 2.395 RESID 18 (K): HA 3.583 3.583 4.042 -0.459 RESID 18 (K): CA 60.930 60.930 59.471 1.459 RESID 18 (K): CB 32.082 32.082 31.582 0.500 RESID 18 (K): H 8.297 8.297 7.756 0.541 RESID 19 (K): N 119.253 119.253 118.843 0.410 RESID 19 (K): HA 3.617 3.617 4.103 -0.486 RESID 19 (K): CA 58.985 58.985 58.474 0.511 RESID 19 (K): CB 31.859 31.859 32.191 -0.332 RESID 19 (K): H 7.685 7.685 7.635 0.050 RESID 20 (L): N 123.001 123.001 123.173 -0.172 RESID 20 (L): HA 3.825 3.825 3.944 -0.119 RESID 20 (L): CA 57.781 57.781 57.940 -0.159 RESID 20 (L): CB 41.411 41.411 42.201 -0.790 RESID 20 (L): H 7.509 7.509 7.513 -0.004 RESID 21 (I): N 119.392 119.392 118.403 0.989 RESID 21 (I): HA 3.070 3.070 3.641 -0.571 RESID 21 (I): CA 66.495 66.495 63.441 3.054 RESID 21 (I): CB 38.203 38.203 36.995 1.208 RESID 21 (I): H 8.474 8.474 7.925 0.549 RESID 22 (K): N 117.524 117.524 117.895 -0.371 RESID 22 (K): HA 3.806 3.806 4.091 -0.285 RESID 22 (K): CA 58.813 58.813 59.047 -0.234 RESID 22 (K): CB 31.887 31.887 32.344 -0.457 RESID 22 (K): H 7.300 7.300 7.656 -0.356 RESID 23 (S): N 114.880 114.880 114.708 0.172 RESID 23 (S): HA 4.008 4.008 4.285 -0.277 RESID 23 (S): CA 61.106 61.106 60.548 0.558 RESID 23 (S): CB 62.587 62.587 63.915 -1.328 RESID 23 (S): H 7.653 7.653 7.557 0.096 RESID 24 (L): N 121.607 121.607 122.447 -0.840 RESID 24 (L): HA 3.872 3.872 3.489 0.383 RESID 24 (L): CA 56.863 56.863 57.705 -0.842 RESID 24 (L): CB 41.289 41.289 41.192 0.097 RESID 24 (L): H 8.158 8.158 8.603 -0.445 RESID 25 (E): N 119.392 119.392 118.056 1.336 RESID 25 (E): HA 3.881 3.881 4.117 -0.236 RESID 25 (E): CA 58.583 58.583 58.783 -0.201 RESID 25 (E): CB 29.180 29.180 29.279 -0.099 RESID 25 (E): H 8.344 8.344 7.801 0.543 RESID 26 (A): N 119.228 119.228 119.690 -0.462 RESID 26 (A): HA 4.117 4.117 4.340 -0.223 RESID 26 (A): CA 51.990 51.990 51.633 0.357 RESID 26 (A): CB 18.953 18.953 19.321 -0.368 RESID 26 (A): H 7.154 7.154 7.375 -0.221 RESID 27 (A): N 121.417 121.417 123.887 -2.470 RESID 27 (A): HA 4.070 4.070 4.249 -0.179 RESID 27 (A): CA 52.468 52.468 53.144 -0.676 RESID 27 (A): CB 19.303 19.303 19.293 0.010 RESID 27 (A): H 6.833 6.833 7.580 -0.747 RESID 28 (R): N 123.986 123.986 122.711 1.275 RESID 28 (R): HA 4.496 4.496 4.499 -0.003 RESID 28 (R): CA 54.169 54.169 55.243 -1.074 RESID 28 (R): CB 32.961 32.961 32.609 0.352 RESID 28 (R): H 8.679 8.679 8.112 0.567 RESID 29 (G): N 109.466 109.466 107.560 1.906 RESID 29 (G): CA 44.389 44.389 44.851 -0.462 RESID 29 (G): H 8.091 8.091 8.204 -0.113 RESID 30 (N): N 120.048 120.048 116.999 3.049 RESID 30 (N): HA 4.655 4.655 4.600 0.055 RESID 30 (N): CA 51.629 51.629 53.098 -1.469 RESID 30 (N): CB 37.802 37.802 39.163 -1.361 RESID 30 (N): H 8.419 8.419 8.618 -0.199 RESID 31 (G): N 110.450 110.450 105.801 4.649 RESID 31 (G): CA 44.686 44.686 45.533 -0.847 RESID 31 (G): H 8.071 8.071 8.589 -0.518 RESID 32 (T): N 112.929 112.929 116.834 -3.905 RESID 32 (T): HA 4.993 4.993 4.548 0.445 RESID 32 (T): CA 59.598 59.598 60.480 -0.882 RESID 32 (T): H 7.747 7.747 7.734 0.013 RESID 33 (S): N 115.208 115.208 115.707 -0.499 RESID 33 (S): HA 4.335 4.335 4.793 -0.458 RESID 33 (S): CA 58.067 58.067 56.910 1.157 RESID 33 (S): CB 64.572 64.572 64.022 0.549 RESID 33 (S): H 7.701 7.701 8.516 -0.815 RESID 34 (M): N 120.869 120.869 122.384 -1.515 RESID 34 (M): HA 4.666 4.666 4.773 -0.107 RESID 34 (M): CA 54.799 54.799 53.143 1.656 RESID 34 (M): CB 34.700 34.700 33.905 0.795 RESID 34 (M): H 8.679 8.679 8.317 0.362 RESID 35 (I): N 126.806 126.806 119.725 7.081 RESID 35 (I): HA 5.170 5.170 3.203 1.967 RESID 35 (I): CA 59.902 59.902 60.180 -0.278 RESID 35 (I): CB 39.673 39.673 41.256 -1.583 RESID 35 (I): H 9.562 9.562 8.043 1.519 RESID 36 (S): N 122.217 122.217 121.738 0.479 RESID 36 (S): HA 4.968 4.968 5.133 -0.165 RESID 36 (S): CA 56.602 56.602 57.141 -0.539 RESID 36 (S): CB 64.572 64.572 64.017 0.555 RESID 36 (S): H 8.422 8.422 8.077 0.345 RESID 37 (L): N 128.938 128.938 126.123 2.815 RESID 37 (L): HA 4.981 4.981 4.907 0.074 RESID 37 (L): CA 53.481 53.481 53.283 0.198 RESID 37 (L): CB 45.376 45.376 46.114 -0.738 RESID 37 (L): H 8.916 8.916 7.543 1.373 RESID 38 (I): N 128.296 128.296 115.341 12.955 RESID 38 (I): HA 4.972 4.972 4.955 0.017 RESID 38 (I): CA 59.845 59.845 59.605 0.240 RESID 38 (I): CB 39.005 39.005 41.056 -2.051 RESID 38 (I): H 8.740 8.740 8.427 0.313 RESID 39 (I): N 125.429 125.429 123.426 2.003 RESID 39 (I): HA 4.399 4.399 4.606 -0.207 RESID 39 (I): CA 57.723 57.723 58.623 -0.900 RESID 39 (I): CB 40.661 40.661 38.261 2.400 RESID 39 (I): H 8.960 8.960 8.288 0.672 RESID 40 (P): HA 4.407 4.407 4.796 -0.389 RESID 40 (P): CA 67.182 67.182 61.578 5.604 RESID 40 (P): CB 31.372 31.372 31.076 0.295 RESID 41 (P): HA 3.821 3.821 4.390 -0.569 RESID 41 (P): CA 67.815 67.815 64.389 3.426 RESID 41 (P): CB 32.177 32.177 31.804 0.373 RESID 42 (K): N 113.683 113.683 117.112 -3.429 RESID 42 (K): HA 3.956 3.956 4.456 -0.500 RESID 42 (K): CA 56.806 56.806 56.225 0.581 RESID 42 (K): CB 30.182 30.182 32.323 -2.141 RESID 42 (K): H 8.004 8.004 8.353 -0.349 RESID 43 (D): N 121.628 121.628 118.564 3.064 RESID 43 (D): HA 4.435 4.435 4.821 -0.386 RESID 43 (D): CA 52.506 52.506 53.167 -0.661 RESID 43 (D): CB 42.215 42.215 43.525 -1.310 RESID 43 (D): H 7.290 7.290 7.486 -0.196 RESID 44 (Q): N 117.587 117.587 118.128 -0.541 RESID 44 (Q): HA 4.537 4.537 4.574 -0.037 RESID 44 (Q): CA 53.939 53.939 54.684 -0.745 RESID 44 (Q): CB 31.544 31.544 31.742 -0.198 RESID 44 (Q): H 9.610 9.610 8.398 1.212 RESID 45 (I): N 126.939 126.939 123.014 3.925 RESID 45 (I): HA 3.301 3.301 3.733 -0.432 RESID 45 (I): CA 63.284 63.284 63.899 -0.615 RESID 45 (I): CB 35.633 35.633 37.590 -1.957 RESID 45 (I): H 8.806 8.806 9.102 -0.296 RESID 46 (S): N 113.239 113.239 115.119 -1.880 RESID 46 (S): HA 3.931 3.931 4.103 -0.172 RESID 46 (S): CA 60.762 60.762 61.339 -0.577 RESID 46 (S): CB 61.464 61.464 62.720 -1.256 RESID 46 (S): H 8.476 8.476 8.447 0.029 RESID 47 (R): N 124.530 124.530 122.217 2.313 RESID 47 (R): HA 3.791 3.791 4.040 -0.249 RESID 47 (R): CA 58.927 58.927 58.925 0.002 RESID 47 (R): CB 30.583 30.583 29.585 0.998 RESID 47 (R): H 6.731 6.731 7.936 -1.205 RESID 48 (V): N 121.935 121.935 118.889 3.046 RESID 48 (V): HA 3.147 3.147 3.581 -0.434 RESID 48 (V): CA 66.208 66.208 66.744 -0.536 RESID 48 (V): CB 31.468 31.468 31.808 -0.341 RESID 48 (V): H 7.257 7.257 7.677 -0.420 RESID 49 (A): N 122.345 122.345 119.532 2.813 RESID 49 (A): HA 3.882 3.882 3.997 -0.115 RESID 49 (A): CA 55.143 55.143 54.945 0.198 RESID 49 (A): CB 17.650 17.650 18.188 -0.538 RESID 49 (A): H 8.864 8.864 7.730 1.134 RESID 50 (K): N 120.376 120.376 119.903 0.473 RESID 50 (K): HA 3.903 3.903 4.159 -0.256 RESID 50 (K): CA 58.927 58.927 58.628 0.299 RESID 50 (K): CB 31.586 31.586 32.399 -0.813 RESID 50 (K): H 7.380 7.380 7.767 -0.387 RESID 51 (M): N 121.641 121.641 118.068 3.573 RESID 51 (M): HA 3.935 3.935 4.138 -0.203 RESID 51 (M): CA 58.927 58.927 58.610 0.317 RESID 51 (M): CB 30.734 30.734 32.012 -1.278 RESID 51 (M): H 7.508 7.508 8.010 -0.502 RESID 52 (L): N 120.125 120.125 120.069 0.056 RESID 52 (L): HA 3.657 3.657 4.194 -0.537 RESID 52 (L): CA 57.437 57.437 56.846 0.591 RESID 52 (L): CB 41.554 41.554 41.782 -0.228 RESID 52 (L): H 8.203 8.203 7.712 0.491 RESID 53 (A): N 123.639 123.639 122.058 1.581 RESID 53 (A): HA 3.945 3.945 3.873 0.072 RESID 53 (A): CA 54.799 54.799 55.321 -0.522 RESID 53 (A): CB 17.249 17.249 17.769 -0.520 RESID 53 (A): H 7.775 7.775 7.496 0.279 RESID 54 (D): N 123.165 123.165 118.030 5.135 RESID 54 (D): HA 4.329 4.329 4.410 -0.081 RESID 54 (D): CA 57.207 57.207 57.025 0.182 RESID 54 (D): CB 39.105 39.105 40.925 -1.821 RESID 54 (D): H 8.156 8.156 7.707 0.449 RESID 55 (E): N 122.017 122.017 119.440 2.577 RESID 55 (E): HA 3.876 3.876 4.033 -0.157 RESID 55 (E): CA 58.583 58.583 58.998 -0.415 RESID 55 (E): CB 29.019 29.019 29.345 -0.326 RESID 55 (E): H 8.221 8.221 7.617 0.604 RESID 56 (F): N 123.334 123.334 121.543 1.791 RESID 56 (F): HA 4.681 4.681 4.261 0.420 RESID 56 (F): CA 61.515 61.515 61.236 0.279 RESID 56 (F): CB 39.212 39.212 38.841 0.371 RESID 56 (F): H 8.711 8.711 8.177 0.534 RESID 57 (G): N 107.156 107.156 106.069 1.087 RESID 57 (G): CA 47.483 47.483 47.561 -0.078 RESID 57 (G): H 7.985 7.985 8.070 -0.085 RESID 58 (T): N 118.940 118.940 115.920 3.020 RESID 58 (T): HA 4.062 4.062 4.204 -0.142 RESID 58 (T): CA 65.406 65.406 64.928 0.478 RESID 58 (T): CB 68.408 68.408 68.600 -0.192 RESID 58 (T): H 7.992 7.992 7.585 0.407 RESID 59 (A): N 126.365 126.365 125.285 1.080 RESID 59 (A): HA 3.928 3.928 3.976 -0.048 RESID 59 (A): CA 53.939 53.939 54.934 -0.996 RESID 59 (A): CB 18.151 18.151 17.734 0.417 RESID 59 (A): H 8.351 8.351 8.057 0.294 RESID 60 (S): N 112.435 112.435 111.844 0.591 RESID 60 (S): HA 4.632 4.632 4.093 0.539 RESID 60 (S): CA 61.220 61.220 60.177 1.043 RESID 60 (S): CB 62.686 62.686 63.008 -0.322 RESID 60 (S): H 7.459 7.459 7.752 -0.293 RESID 61 (N): N 116.971 116.971 118.522 -1.551 RESID 61 (N): HA 4.513 4.513 4.659 -0.146 RESID 61 (N): CA 53.022 53.022 53.780 -0.758 RESID 61 (N): CB 39.005 39.005 38.731 0.274 RESID 61 (N): H 7.372 7.372 7.872 -0.500 RESID 62 (I): N 123.980 123.980 122.302 1.678 RESID 62 (I): HA 3.636 3.636 3.837 -0.201 RESID 62 (I): CA 63.428 63.428 62.715 0.713 RESID 62 (I): CB 38.430 38.430 38.747 -0.317 RESID 62 (I): H 7.461 7.461 7.489 -0.028 RESID 63 (K): N 128.982 128.982 126.350 2.632 RESID 63 (K): HA 3.797 3.797 4.096 -0.299 RESID 63 (K): CA 58.698 58.698 57.963 0.735 RESID 63 (K): CB 32.706 32.706 32.573 0.133 RESID 63 (K): H 8.417 8.417 8.307 0.110 RESID 64 (S): N 114.306 114.306 117.916 -3.610 RESID 64 (S): HA 4.616 4.616 4.428 0.188 RESID 64 (S): CA 56.749 56.749 57.867 -1.118 RESID 64 (S): CB 62.962 62.962 63.302 -0.340 RESID 64 (S): H 7.599 7.599 8.097 -0.498 RESID 65 (R): N 132.125 132.125 128.011 4.114 RESID 65 (R): HA 4.306 4.306 3.885 0.421 RESID 65 (R): CA 59.902 59.902 59.849 0.053 RESID 65 (R): CB 33.098 33.098 29.803 3.295 RESID 65 (R): H 8.689 8.689 8.823 -0.134 RESID 66 (V): N 116.947 116.947 119.287 -2.340 RESID 66 (V): HA 3.551 3.551 3.617 -0.066 RESID 66 (V): CA 65.463 65.463 66.318 -0.855 RESID 66 (V): CB 31.586 31.586 30.769 0.817 RESID 66 (V): H 7.946 7.946 8.275 -0.329 RESID 67 (N): N 119.499 119.499 117.424 2.075 RESID 67 (N): HA 4.412 4.412 4.359 0.053 RESID 67 (N): CA 55.373 55.373 56.284 -0.911 RESID 67 (N): CB 38.036 38.036 38.222 -0.186 RESID 67 (N): H 7.386 7.386 7.736 -0.350 RESID 68 (R): N 122.132 122.132 121.783 0.349 RESID 68 (R): HA 3.594 3.594 3.930 -0.336 RESID 68 (R): CA 59.798 59.798 59.504 0.294 RESID 68 (R): CB 30.559 30.559 30.029 0.530 RESID 68 (R): H 8.566 8.566 7.675 0.891 RESID 69 (L): N 116.564 116.564 118.513 -1.949 RESID 69 (L): HA 3.783 3.783 4.229 -0.446 RESID 69 (L): CA 57.895 57.895 57.342 0.553 RESID 69 (L): CB 40.609 40.609 40.795 -0.186 RESID 69 (L): H 8.167 8.167 8.645 -0.478 RESID 70 (S): N 116.805 116.805 114.161 2.644 RESID 70 (S): HA 4.132 4.132 4.297 -0.165 RESID 70 (S): CA 61.450 61.450 61.091 0.359 RESID 70 (S): CB 62.635 62.635 63.024 -0.389 RESID 70 (S): H 7.589 7.589 7.651 -0.062 RESID 71 (V): N 124.991 124.991 122.963 2.028 RESID 71 (V): HA 3.483 3.483 3.896 -0.413 RESID 71 (V): CA 66.839 66.839 64.744 2.095 RESID 71 (V): CB 31.649 31.649 32.083 -0.433 RESID 71 (V): H 7.934 7.934 8.228 -0.294 RESID 72 (L): N 118.680 118.680 119.912 -1.232 RESID 72 (L): HA 3.721 3.721 4.027 -0.306 RESID 72 (L): CA 58.239 58.239 58.013 0.226 RESID 72 (L): CB 40.298 40.298 41.010 -0.712 RESID 72 (L): H 8.354 8.354 8.749 -0.395 RESID 73 (G): N 106.674 106.674 106.082 0.592 RESID 73 (G): CA 46.945 46.945 47.394 -0.449 RESID 73 (G): H 8.052 8.052 7.929 0.123 RESID 74 (A): N 127.313 127.313 124.554 2.759 RESID 74 (A): HA 4.153 4.153 4.169 -0.016 RESID 74 (A): CA 55.373 55.373 54.132 1.241 RESID 74 (A): CB 17.806 17.806 18.580 -0.774 RESID 74 (A): H 7.784 7.784 7.444 0.340 RESID 75 (I): N 119.310 119.310 119.243 0.067 RESID 75 (I): HA 3.362 3.362 3.719 -0.357 RESID 75 (I): CA 66.610 66.610 65.613 0.997 RESID 75 (I): CB 38.424 38.424 38.072 0.352 RESID 75 (I): H 8.638 8.638 7.918 0.720 RESID 76 (T): N 116.205 116.205 114.023 2.182 RESID 76 (T): HA 4.227 4.227 3.936 0.291 RESID 76 (T): CA 66.782 66.782 66.672 0.110 RESID 76 (T): CB 68.478 68.478 68.029 0.449 RESID 76 (T): H 8.317 8.317 8.536 -0.219 RESID 77 (S): N 118.405 118.405 117.177 1.228 RESID 77 (S): HA 4.173 4.173 4.308 -0.135 RESID 77 (S): CA 62.482 62.482 61.171 1.311 RESID 77 (S): CB 63.484 63.484 62.811 0.673 RESID 77 (S): H 7.843 7.843 7.684 0.159 RESID 78 (V): N 124.171 124.171 122.480 1.691 RESID 78 (V): HA 3.573 3.573 3.715 -0.142 RESID 78 (V): CA 66.724 66.724 66.473 0.251 RESID 78 (V): CB 30.984 30.984 31.848 -0.864 RESID 78 (V): H 8.153 8.153 7.639 0.514 RESID 79 (Q): N 120.008 120.008 118.850 1.158 RESID 79 (Q): HA 3.929 3.929 3.847 0.082 RESID 79 (Q): CA 59.386 59.386 59.596 -0.210 RESID 79 (Q): CB 28.779 28.779 28.461 0.318 RESID 79 (Q): H 8.688 8.688 8.670 0.018 RESID 80 (Q): N 116.870 116.870 117.880 -1.010 RESID 80 (Q): HA 3.775 3.775 4.011 -0.236 RESID 80 (Q): CA 58.526 58.526 59.177 -0.651 RESID 80 (Q): CB 27.977 27.977 28.349 -0.372 RESID 80 (Q): H 7.850 7.850 7.787 0.063 RESID 81 (R): N 119.074 119.074 118.991 0.083 RESID 81 (R): HA 3.992 3.992 4.115 -0.123 RESID 81 (R): CA 56.634 56.634 58.903 -2.269 RESID 81 (R): CB 28.322 28.322 29.951 -1.629 RESID 81 (R): H 7.520 7.520 7.520 0.000 RESID 82 (L): N 117.238 117.238 117.685 -0.447 RESID 82 (L): HA 3.891 3.891 4.285 -0.394 RESID 82 (L): CA 57.437 57.437 57.650 -0.213 RESID 82 (L): CB 40.810 40.810 41.269 -0.459 RESID 82 (L): H 8.189 8.189 7.937 0.252 RESID 83 (K): N 114.899 114.899 116.692 -1.793 RESID 83 (K): HA 3.945 3.945 4.085 -0.140 RESID 83 (K): CA 57.666 57.666 58.503 -0.837 RESID 83 (K): CB 31.987 31.987 32.120 -0.133 RESID 83 (K): H 7.064 7.064 7.328 -0.264 RESID 84 (L): N 117.840 117.840 118.006 -0.166 RESID 84 (L): HA 3.873 3.873 4.029 -0.156 RESID 84 (L): CA 55.315 55.315 55.726 -0.411 RESID 84 (L): CB 40.929 40.929 41.619 -0.690 RESID 84 (L): H 7.271 7.271 7.832 -0.561 RESID 85 (Y): N 119.720 119.720 116.643 3.077 RESID 85 (Y): HA 4.255 4.255 4.606 -0.351 RESID 85 (Y): CA 58.067 58.067 56.122 1.945 RESID 85 (Y): CB 39.068 39.068 36.688 2.380 RESID 85 (Y): H 7.633 7.633 7.066 0.567 RESID 86 (N): N 119.638 119.638 119.114 0.524 RESID 86 (N): HA 4.474 4.474 4.504 -0.030 RESID 86 (N): CA 53.882 53.882 54.614 -0.732 RESID 86 (N): CB 38.742 38.742 39.366 -0.624 RESID 86 (N): H 8.622 8.622 8.476 0.146 RESID 87 (K): N 116.321 116.321 117.751 -1.430 RESID 87 (K): HA 4.498 4.498 4.430 0.068 RESID 87 (K): CA 54.169 54.169 55.524 -1.355 RESID 87 (K): CB 34.673 34.673 34.533 0.140 RESID 87 (K): H 7.631 7.631 7.713 -0.082 RESID 88 (V): N 125.141 125.141 118.892 6.249 RESID 88 (V): HA 3.622 3.622 4.575 -0.953 RESID 88 (V): CA 61.966 61.966 58.641 3.325 RESID 88 (V): CB 32.288 32.288 31.531 0.757 RESID 88 (V): H 8.357 8.357 8.311 0.046 RESID 89 (P): HA 4.253 4.253 4.691 -0.438 RESID 89 (P): CA 63.340 63.340 61.374 1.966 RESID 89 (P): CB 31.554 31.554 30.858 0.696 RESID 90 (P): HA 4.500 4.500 4.265 0.235 RESID 90 (P): CA 65.979 65.979 65.511 0.468 RESID 90 (P): CB 32.188 32.188 32.131 0.057 RESID 91 (N): N 112.735 112.735 115.619 -2.884 RESID 91 (N): HA 4.655 4.655 4.433 0.222 RESID 91 (N): CA 51.875 51.875 53.971 -2.096 RESID 91 (N): CB 37.443 37.443 38.258 -0.815 RESID 91 (N): H 9.163 9.163 8.197 0.966 RESID 92 (G): N 108.893 108.893 105.241 3.652 RESID 92 (G): CA 43.441 43.441 44.596 -1.155 RESID 92 (G): H 7.898 7.898 7.166 0.732 RESID 93 (L): N 117.751 117.751 126.323 -8.572 RESID 93 (L): HA 4.324 4.324 4.297 0.027 RESID 93 (L): CA 53.767 53.767 54.218 -0.451 RESID 93 (L): CB 47.527 47.527 42.345 5.182 RESID 93 (L): H 8.508 8.508 7.581 0.927 RESID 94 (V): N 126.296 126.296 128.226 -1.930 RESID 94 (V): HA 4.350 4.350 4.739 -0.389 RESID 94 (V): CA 60.475 60.475 61.041 -0.566 RESID 94 (V): CB 32.168 32.168 32.521 -0.353 RESID 94 (V): H 8.168 8.168 7.964 0.204 RESID 95 (V): N 125.531 125.531 118.150 7.381 RESID 95 (V): HA 4.140 4.140 4.983 -0.843 RESID 95 (V): CA 60.303 60.303 59.886 0.417 RESID 95 (V): CB 35.195 35.195 34.200 0.995 RESID 95 (V): H 8.744 8.744 8.347 0.397 RESID 96 (Y): N 123.577 123.577 124.155 -0.578 RESID 96 (Y): HA 5.332 5.332 5.537 -0.205 RESID 96 (Y): CA 56.577 56.577 55.954 0.623 RESID 96 (Y): CB 40.620 40.620 40.402 0.218 RESID 96 (Y): H 8.698 8.698 9.168 -0.470 RESID 97 (C): N 120.144 120.144 123.215 -3.071 RESID 97 (C): HA 5.548 5.548 5.727 -0.179 RESID 97 (C): CA 56.577 56.577 57.279 -0.702 RESID 97 (C): CB 31.786 31.786 30.216 1.570 RESID 97 (C): H 8.796 8.796 8.251 0.545 RESID 98 (G): N 112.534 112.534 114.496 -1.962 RESID 98 (G): CA 45.798 45.798 45.235 0.563 RESID 98 (G): H 8.776 8.776 8.226 0.549 RESID 99 (T): N 119.083 119.083 116.773 2.310 RESID 99 (T): HA 4.821 4.821 5.421 -0.600 RESID 99 (T): CA 62.294 62.294 61.578 0.716 RESID 99 (T): CB 69.781 69.781 70.789 -1.008 RESID 99 (T): H 8.168 8.168 8.441 -0.273 RESID 100 (I): N 122.250 122.250 123.040 -0.790 RESID 100 (I): HA 4.577 4.577 4.703 -0.126 RESID 100 (I): CA 58.583 58.583 58.500 0.083 RESID 100 (I): CB 40.509 40.509 40.500 0.009 RESID 100 (I): H 8.838 8.838 8.640 0.198 RESID 101 (V): N 120.622 120.622 124.309 -3.687 RESID 101 (V): HA 4.650 4.650 4.831 -0.181 RESID 101 (V): CA 60.590 60.590 59.193 1.397 RESID 101 (V): CB 32.889 32.889 34.862 -1.973 RESID 101 (V): H 8.310 8.310 8.322 -0.012 RESID 102 (T): N 118.661 118.661 118.787 -0.126 RESID 102 (T): HA 4.658 4.658 4.777 -0.119 RESID 102 (T): CA 60.590 60.590 60.310 0.280 RESID 102 (T): CB 71.189 71.189 70.408 0.781 RESID 102 (T): H 8.867 8.867 8.114 0.753 RESID 103 (E): N 121.906 121.906 120.810 1.096 RESID 103 (E): HA 3.918 3.918 3.995 -0.077 RESID 103 (E): CA 58.927 58.927 58.850 0.077 RESID 103 (E): CB 28.930 28.930 28.980 -0.050 RESID 103 (E): H 9.243 9.243 8.898 0.345 RESID 104 (E): N 116.013 116.013 120.114 -4.101 RESID 104 (E): HA 4.174 4.174 4.137 0.037 RESID 104 (E): CA 56.233 56.233 56.129 0.104 RESID 104 (E): CB 29.467 29.467 29.601 -0.134 RESID 104 (E): H 7.716 7.716 7.742 -0.026 RESID 105 (G): N 109.001 109.001 107.962 1.039 RESID 105 (G): CA 44.705 44.705 45.063 -0.358 RESID 105 (G): H 8.045 8.045 8.190 -0.145 RESID 106 (K): N 119.559 119.559 119.549 0.010 RESID 106 (K): HA 4.331 4.331 4.625 -0.294 RESID 106 (K): CA 54.455 54.455 54.364 0.091 RESID 106 (K): CB 33.422 33.422 33.270 0.152 RESID 106 (K): H 6.924 6.924 7.658 -0.734 RESID 107 (E): N 121.771 121.771 124.994 -3.223 RESID 107 (E): HA 4.954 4.954 4.291 0.663 RESID 107 (E): CA 55.602 55.602 56.844 -1.242 RESID 107 (E): CB 31.285 31.285 30.570 0.715 RESID 107 (E): H 8.371 8.371 8.761 -0.390 RESID 108 (K): N 125.216 125.216 121.686 3.530 RESID 108 (K): HA 4.440 4.440 4.423 0.017 RESID 108 (K): CA 55.086 55.086 55.487 -0.401 RESID 108 (K): CB 35.915 35.915 34.643 1.272 RESID 108 (K): H 8.946 8.946 8.058 0.888 RESID 109 (K): N 125.136 125.136 128.444 -3.308 RESID 109 (K): HA 4.636 4.636 4.487 0.149 RESID 109 (K): CA 55.774 55.774 56.382 -0.608 RESID 109 (K): CB 32.800 32.800 32.874 -0.074 RESID 109 (K): H 8.548 8.548 8.558 -0.010 RESID 110 (V): N 125.626 125.626 127.956 -2.330 RESID 110 (V): HA 4.076 4.076 4.098 -0.022 RESID 110 (V): CA 61.564 61.564 62.220 -0.656 RESID 110 (V): CB 33.892 33.892 32.576 1.316 RESID 110 (V): H 8.850 8.850 9.057 -0.207 RESID 111 (N): N 126.837 126.837 126.816 0.021 RESID 111 (N): HA 5.288 5.288 5.324 -0.036 RESID 111 (N): CA 53.309 53.309 52.514 0.795 RESID 111 (N): CB 40.469 40.469 40.382 0.087 RESID 111 (N): H 8.711 8.711 8.510 0.201 RESID 112 (I): N 125.729 125.729 123.350 2.379 RESID 112 (I): HA 4.384 4.384 4.463 -0.079 RESID 112 (I): CA 60.189 60.189 60.839 -0.650 RESID 112 (I): CB 41.852 41.852 41.846 0.006 RESID 112 (I): H 8.931 8.931 8.529 0.402 RESID 113 (D): N 122.734 122.734 123.503 -0.769 RESID 113 (D): HA 5.790 5.790 5.910 -0.120 RESID 113 (D): CA 52.205 52.205 53.495 -1.290 RESID 113 (D): CB 43.521 43.521 43.842 -0.321 RESID 113 (D): H 8.116 8.116 8.485 -0.369 RESID 114 (F): N 116.385 116.385 118.385 -2.000 RESID 114 (F): HA 4.703 4.703 4.677 0.026 RESID 114 (F): CA 56.462 56.462 56.705 -0.243 RESID 114 (F): CB 39.707 39.707 40.291 -0.584 RESID 114 (F): H 8.613 8.613 8.116 0.497 RESID 115 (E): N 124.642 124.642 120.485 4.157 RESID 115 (E): HA 4.793 4.793 4.545 0.248 RESID 115 (E): CA 51.703 51.703 53.358 -1.655 RESID 115 (E): CB 31.125 31.125 29.512 1.613 RESID 115 (E): H 8.591 8.591 8.302 0.289 RESID 116 (P): HA 4.583 4.583 4.182 0.401 RESID 116 (P): CA 62.351 62.351 62.398 -0.047 RESID 116 (P): CB 30.962 30.962 32.132 -1.170 RESID 117 (F): N 116.676 116.676 114.528 2.148 RESID 117 (F): HA 4.194 4.194 4.593 -0.399 RESID 117 (F): CA 58.639 58.639 58.236 0.403 RESID 117 (F): CB 38.752 38.752 40.194 -1.442 RESID 117 (F): H 7.842 7.842 8.222 -0.380 RESID 118 (K): N 118.589 118.589 119.551 -0.962 RESID 118 (K): HA 4.183 4.183 4.329 -0.146 RESID 118 (K): CA 52.334 52.334 52.558 -0.224 RESID 118 (K): CB 34.193 34.193 31.949 2.244 RESID 118 (K): H 6.889 6.889 7.169 -0.280 RESID 119 (P): HA 4.523 4.523 4.359 0.164 RESID 119 (P): CA 62.616 62.616 62.306 0.310 RESID 119 (P): CB 32.172 32.172 32.344 -0.172 RESID 120 (I): N 121.968 121.968 122.962 -0.994 RESID 120 (I): HA 3.906 3.906 4.118 -0.212 RESID 120 (I): CA 60.418 60.418 58.957 1.461 RESID 120 (I): CB 38.805 38.805 37.742 1.063 RESID 120 (I): H 7.440 7.440 7.874 -0.434 RESID 121 (N): N 120.951 120.951 127.428 -6.477 RESID 121 (N): HA 4.632 4.632 4.467 0.165 RESID 121 (N): CA 53.882 53.882 55.062 -1.180 RESID 121 (N): CB 39.298 39.298 38.529 0.769 RESID 121 (N): H 8.112 8.112 8.638 -0.526 RESID 122 (Q): N 118.826 118.826 115.891 2.935 RESID 122 (Q): HA 4.412 4.412 4.347 0.065 RESID 122 (Q): CA 54.398 54.398 54.980 -0.582 RESID 122 (Q): CB 31.486 31.486 30.414 1.072 RESID 122 (Q): H 7.009 7.009 7.595 -0.586 RESID 123 (F): N 122.795 122.795 119.271 3.524 RESID 123 (F): HA 4.714 4.714 4.513 0.201 RESID 123 (F): CA 57.207 57.207 58.516 -1.309 RESID 123 (F): CB 39.718 39.718 38.725 0.993 RESID 123 (F): H 8.335 8.335 8.665 -0.330 RESID 124 (M): N 126.990 126.990 126.861 0.129 RESID 124 (M): HA 3.984 3.984 4.454 -0.470 RESID 124 (M): CA 54.799 54.799 54.158 0.641 RESID 124 (M): CB 37.330 37.330 36.017 1.313 RESID 124 (M): H 7.992 7.992 8.482 -0.490 RESID 125 (Y): N 122.216 122.216 124.957 -2.741 RESID 125 (Y): HA 4.904 4.904 4.520 0.384 RESID 125 (Y): CA 56.749 56.749 56.598 0.151 RESID 125 (Y): CB 41.153 41.153 40.866 0.287 RESID 125 (Y): H 7.552 7.552 8.100 -0.548 RESID 126 (F): N 124.584 124.584 118.447 6.137 RESID 126 (F): HA 4.075 4.075 4.796 -0.721 RESID 126 (F): CA 56.405 56.405 55.529 0.876 RESID 126 (F): CB 44.419 44.419 40.410 4.008 RESID 126 (F): H 8.271 8.271 6.969 1.302 RESID 127 (C): N 124.011 124.011 119.448 4.563 RESID 127 (C): HA 4.796 4.796 4.512 0.284 RESID 127 (C): CA 57.840 57.840 57.481 0.359 RESID 127 (C): CB 25.931 25.931 30.558 -4.627 RESID 127 (C): H 8.442 8.442 9.108 -0.666 RESID 128 (D): N 127.486 127.486 121.714 5.772 RESID 128 (D): HA 5.006 5.006 4.561 0.445 RESID 128 (D): CA 52.506 52.506 55.035 -2.529 RESID 128 (D): CB 44.396 44.396 41.606 2.789 RESID 128 (D): H 8.907 8.907 8.360 0.547 RESID 129 (N): N 119.092 119.092 120.866 -1.774 RESID 129 (N): HA 4.664 4.664 4.346 0.318 RESID 129 (N): CA 52.735 52.735 54.020 -1.285 RESID 129 (N): CB 37.902 37.902 37.443 0.459 RESID 129 (N): H 9.136 9.136 8.480 0.656 RESID 130 (K): N 114.367 114.367 114.266 0.101 RESID 130 (K): HA 4.163 4.163 4.370 -0.207 RESID 130 (K): CA 54.226 54.226 55.535 -1.308 RESID 130 (K): CB 34.092 34.092 33.918 0.174 RESID 130 (K): H 7.115 7.115 7.179 -0.064 RESID 131 (F): N 121.117 121.117 120.598 0.519 RESID 131 (F): HA 4.515 4.515 4.652 -0.137 RESID 131 (F): CA 57.150 57.150 58.429 -1.279 RESID 131 (F): CB 39.089 39.089 40.461 -1.372 RESID 131 (F): H 9.291 9.291 8.691 0.600 RESID 132 (H): N 121.897 121.897 123.578 -1.681 RESID 132 (H): HA 4.383 4.383 4.847 -0.464 RESID 132 (H): CA 56.003 56.003 55.584 0.419 RESID 132 (H): CB 28.343 28.343 31.461 -3.118 RESID 132 (H): H 9.026 9.026 8.742 0.284 RESID 133 (T): N 117.915 117.915 117.173 0.742 RESID 133 (T): HA 4.612 4.612 4.750 -0.138 RESID 133 (T): CA 61.679 61.679 61.855 -0.176 RESID 133 (T): CB 73.856 73.856 70.058 3.797 RESID 133 (T): H 8.700 8.700 8.662 0.038 RESID 134 (E): N 129.072 129.072 127.881 1.191 RESID 134 (E): HA 3.979 3.979 4.349 -0.370 RESID 134 (E): CA 60.533 60.533 58.641 1.892 RESID 134 (E): CB 27.503 27.503 29.644 -2.141 RESID 134 (E): H 10.805 10.805 8.971 1.834 RESID 135 (A): N 122.099 122.099 121.153 0.946 RESID 135 (A): HA 4.071 4.071 4.087 -0.016 RESID 135 (A): CA 54.513 54.513 54.882 -0.369 RESID 135 (A): CB 18.761 18.761 17.880 0.881 RESID 135 (A): H 8.590 8.590 8.399 0.191 RESID 136 (L): N 116.720 116.720 116.904 -0.184 RESID 136 (L): HA 4.054 4.054 4.162 -0.108 RESID 136 (L): CA 56.577 56.577 57.633 -1.056 RESID 136 (L): CB 41.311 41.311 41.666 -0.355 RESID 136 (L): H 7.471 7.471 7.789 -0.318 RESID 137 (T): N 117.177 117.177 113.484 3.693 RESID 137 (T): HA 4.005 4.005 4.042 -0.037 RESID 137 (T): CA 66.610 66.610 65.572 1.038 RESID 137 (T): CB 67.980 67.980 69.026 -1.046 RESID 137 (T): H 8.044 8.044 7.630 0.414 RESID 138 (A): N 124.719 124.719 123.057 1.662 RESID 138 (A): HA 4.001 4.001 4.198 -0.197 RESID 138 (A): CA 54.914 54.914 54.418 0.496 RESID 138 (A): CB 17.497 17.497 18.929 -1.432 RESID 138 (A): H 7.695 7.695 8.306 -0.611 RESID 139 (L): N 120.059 120.059 120.816 -0.757 RESID 139 (L): HA 3.999 3.999 4.175 -0.176 RESID 139 (L): CA 57.494 57.494 57.883 -0.389 RESID 139 (L): CB 41.812 41.812 40.764 1.048 RESID 139 (L): H 7.345 7.345 7.642 -0.297 RESID 140 (L): N 117.771 117.771 118.113 -0.342 RESID 140 (L): HA 3.957 3.957 4.034 -0.077 RESID 140 (L): CA 56.978 56.978 58.327 -1.349 RESID 140 (L): CB 41.239 41.239 41.831 -0.592 RESID 140 (L): H 7.748 7.748 7.906 -0.158 RESID 141 (S): N 114.778 114.778 112.603 2.175 RESID 141 (S): HA 4.107 4.107 4.325 -0.218 RESID 141 (S): CA 60.647 60.647 60.524 0.123 RESID 141 (S): CB 62.650 62.650 63.166 -0.516 RESID 141 (S): H 7.807 7.807 7.549 0.258 RESID 142 (D): N 121.827 121.827 122.387 -0.560 RESID 142 (D): HA 4.358 4.358 4.549 -0.191 RESID 142 (D): CA 56.061 56.061 56.462 -0.400 RESID 142 (D): CB 40.609 40.609 40.683 -0.074 RESID 142 (D): H 7.878 7.878 8.234 -0.356 RESID 143 (L): N 120.220 120.220 119.684 0.536 RESID 143 (L): HA 3.972 3.972 4.100 -0.128 RESID 143 (L): CA 56.462 56.462 56.815 -0.353 RESID 143 (L): CB 42.214 42.214 42.336 -0.122 RESID 143 (L): H 7.846 7.846 8.155 -0.309 N HA C CA CB H RESID 3 (D): -0.788 -0.102 ----- 0.515 -0.212 -0.167 RESID 4 (D): -2.278 -0.461 ----- -0.301 -1.130 -0.435 RESID 5 (P): ----- -0.122 ----- -1.237 -0.477 ----- RESID 6 (S): 2.538 -0.176 ----- -0.673 0.347 0.458 RESID 7 (A): 1.982 -0.234 ----- -0.801 0.766 -0.609 RESID 8 (A): 1.060 -0.208 ----- -1.508 0.203 0.094 RESID 9 (D): 1.655 -0.073 ----- -2.077 0.256 0.054 RESID 10 (R): 1.260 -0.398 ----- -1.273 -0.380 0.148 RESID 11 (N): 1.238 -0.170 ----- -0.729 -0.486 0.307 RESID 12 (V): 0.784 0.938 ----- -0.422 0.395 0.062 RESID 13 (E): 1.270 -0.654 ----- 5.677 0.840 -0.240 RESID 14 (I): 0.062 0.246 ----- -5.397 -1.340 0.498 RESID 15 (W): 3.278 -0.576 ----- 3.025 -0.265 0.620 RESID 16 (K): -3.154 -0.685 ----- 1.887 0.255 0.201 RESID 17 (I): 1.010 -0.285 ----- -0.669 -1.298 -0.863 RESID 18 (K): 2.395 -0.459 ----- 1.459 0.500 0.541 RESID 19 (K): 0.410 -0.486 ----- 0.511 -0.332 0.050 RESID 20 (L): -0.172 -0.119 ----- -0.159 -0.790 -0.004 RESID 21 (I): 0.989 -0.571 ----- 3.054 1.208 0.549 RESID 22 (K): -0.371 -0.285 ----- -0.234 -0.457 -0.356 RESID 23 (S): 0.172 -0.277 ----- 0.558 -1.328 0.096 RESID 24 (L): -0.840 0.383 ----- -0.842 0.097 -0.445 RESID 25 (E): 1.336 -0.236 ----- -0.201 -0.099 0.543 RESID 26 (A): -0.462 -0.223 ----- 0.357 -0.368 -0.221 RESID 27 (A): -2.470 -0.179 ----- -0.676 0.010 -0.747 RESID 28 (R): 1.275 -0.003 ----- -1.074 0.352 0.567 RESID 29 (G): 1.906 ----- ----- -0.462 ----- -0.113 RESID 30 (N): 3.049 0.055 ----- -1.469 -1.361 -0.199 RESID 31 (G): 4.649 ----- ----- -0.847 ----- -0.518 RESID 32 (T): -3.905 0.445 ----- -0.882 ----- 0.013 RESID 33 (S): -0.499 -0.458 ----- 1.157 0.549 -0.815 RESID 34 (M): -1.515 -0.107 ----- 1.656 0.795 0.362 RESID 35 (I): 7.081 1.967 ----- -0.278 -1.583 1.519 RESID 36 (S): 0.479 -0.165 ----- -0.539 0.555 0.345 RESID 37 (L): 2.815 0.074 ----- 0.198 -0.738 1.373 RESID 38 (I): 12.955 0.017 ----- 0.240 -2.051 0.313 RESID 39 (I): 2.003 -0.207 ----- -0.900 2.400 0.672 RESID 40 (P): ----- -0.389 ----- 5.604 0.295 ----- RESID 41 (P): ----- -0.569 ----- 3.426 0.373 ----- RESID 42 (K): -3.429 -0.500 ----- 0.581 -2.141 -0.349 RESID 43 (D): 3.064 -0.386 ----- -0.661 -1.310 -0.196 RESID 44 (Q): -0.541 -0.037 ----- -0.745 -0.198 1.212 RESID 45 (I): 3.925 -0.432 ----- -0.615 -1.957 -0.296 RESID 46 (S): -1.880 -0.172 ----- -0.577 -1.256 0.029 RESID 47 (R): 2.313 -0.249 ----- 0.002 0.998 -1.205 RESID 48 (V): 3.046 -0.434 ----- -0.536 -0.341 -0.420 RESID 49 (A): 2.813 -0.115 ----- 0.198 -0.538 1.134 RESID 50 (K): 0.473 -0.256 ----- 0.299 -0.813 -0.387 RESID 51 (M): 3.573 -0.203 ----- 0.317 -1.278 -0.502 RESID 52 (L): 0.056 -0.537 ----- 0.591 -0.228 0.491 RESID 53 (A): 1.581 0.072 ----- -0.522 -0.520 0.279 RESID 54 (D): 5.135 -0.081 ----- 0.182 -1.821 0.449 RESID 55 (E): 2.577 -0.157 ----- -0.415 -0.326 0.604 RESID 56 (F): 1.791 0.420 ----- 0.279 0.371 0.534 RESID 57 (G): 1.087 ----- ----- -0.078 ----- -0.085 RESID 58 (T): 3.020 -0.142 ----- 0.478 -0.192 0.407 RESID 59 (A): 1.080 -0.048 ----- -0.996 0.417 0.294 RESID 60 (S): 0.591 0.539 ----- 1.043 -0.322 -0.293 RESID 61 (N): -1.551 -0.146 ----- -0.758 0.274 -0.500 RESID 62 (I): 1.678 -0.201 ----- 0.713 -0.317 -0.028 RESID 63 (K): 2.632 -0.299 ----- 0.735 0.133 0.110 RESID 64 (S): -3.610 0.188 ----- -1.118 -0.340 -0.498 RESID 65 (R): 4.114 0.421 ----- 0.053 3.295 -0.134 RESID 66 (V): -2.340 -0.066 ----- -0.855 0.817 -0.329 RESID 67 (N): 2.075 0.053 ----- -0.911 -0.186 -0.350 RESID 68 (R): 0.349 -0.336 ----- 0.294 0.530 0.891 RESID 69 (L): -1.949 -0.446 ----- 0.553 -0.186 -0.478 RESID 70 (S): 2.644 -0.165 ----- 0.359 -0.389 -0.062 RESID 71 (V): 2.028 -0.413 ----- 2.095 -0.433 -0.294 RESID 72 (L): -1.232 -0.306 ----- 0.226 -0.712 -0.395 RESID 73 (G): 0.592 ----- ----- -0.449 ----- 0.123 RESID 74 (A): 2.759 -0.016 ----- 1.241 -0.774 0.340 RESID 75 (I): 0.067 -0.357 ----- 0.997 0.352 0.720 RESID 76 (T): 2.182 0.291 ----- 0.110 0.449 -0.219 RESID 77 (S): 1.228 -0.135 ----- 1.311 0.673 0.159 RESID 78 (V): 1.691 -0.142 ----- 0.251 -0.864 0.514 RESID 79 (Q): 1.158 0.082 ----- -0.210 0.318 0.018 RESID 80 (Q): -1.010 -0.236 ----- -0.651 -0.372 0.063 RESID 81 (R): 0.083 -0.123 ----- -2.269 -1.629 0.000 RESID 82 (L): -0.447 -0.394 ----- -0.213 -0.459 0.252 RESID 83 (K): -1.793 -0.140 ----- -0.837 -0.133 -0.264 RESID 84 (L): -0.166 -0.156 ----- -0.411 -0.690 -0.561 RESID 85 (Y): 3.077 -0.351 ----- 1.945 2.380 0.567 RESID 86 (N): 0.524 -0.030 ----- -0.732 -0.624 0.146 RESID 87 (K): -1.430 0.068 ----- -1.355 0.140 -0.082 RESID 88 (V): 6.249 -0.953 ----- 3.325 0.757 0.046 RESID 89 (P): ----- -0.438 ----- 1.966 0.696 ----- RESID 90 (P): ----- 0.235 ----- 0.468 0.057 ----- RESID 91 (N): -2.884 0.222 ----- -2.096 -0.815 0.966 RESID 92 (G): 3.652 ----- ----- -1.155 ----- 0.732 RESID 93 (L): -8.572 0.027 ----- -0.451 5.182 0.927 RESID 94 (V): -1.930 -0.389 ----- -0.566 -0.353 0.204 RESID 95 (V): 7.381 -0.843 ----- 0.417 0.995 0.397 RESID 96 (Y): -0.578 -0.205 ----- 0.623 0.218 -0.470 RESID 97 (C): -3.071 -0.179 ----- -0.702 1.570 0.545 RESID 98 (G): -1.962 ----- ----- 0.563 ----- 0.549 RESID 99 (T): 2.310 -0.600 ----- 0.716 -1.008 -0.273 RESID 100 (I): -0.790 -0.126 ----- 0.083 0.009 0.198 RESID 101 (V): -3.687 -0.181 ----- 1.397 -1.973 -0.012 RESID 102 (T): -0.126 -0.119 ----- 0.280 0.781 0.753 RESID 103 (E): 1.096 -0.077 ----- 0.077 -0.050 0.345 RESID 104 (E): -4.101 0.037 ----- 0.104 -0.134 -0.026 RESID 105 (G): 1.039 ----- ----- -0.358 ----- -0.145 RESID 106 (K): 0.010 -0.294 ----- 0.091 0.152 -0.734 RESID 107 (E): -3.223 0.663 ----- -1.242 0.715 -0.390 RESID 108 (K): 3.530 0.017 ----- -0.401 1.272 0.888 RESID 109 (K): -3.308 0.149 ----- -0.608 -0.074 -0.010 RESID 110 (V): -2.330 -0.022 ----- -0.656 1.316 -0.207 RESID 111 (N): 0.021 -0.036 ----- 0.795 0.087 0.201 RESID 112 (I): 2.379 -0.079 ----- -0.650 0.006 0.402 RESID 113 (D): -0.769 -0.120 ----- -1.290 -0.321 -0.369 RESID 114 (F): -2.000 0.026 ----- -0.243 -0.584 0.497 RESID 115 (E): 4.157 0.248 ----- -1.655 1.613 0.289 RESID 116 (P): ----- 0.401 ----- -0.047 -1.170 ----- RESID 117 (F): 2.148 -0.399 ----- 0.403 -1.442 -0.380 RESID 118 (K): -0.962 -0.146 ----- -0.224 2.244 -0.280 RESID 119 (P): ----- 0.164 ----- 0.310 -0.172 ----- RESID 120 (I): -0.994 -0.212 ----- 1.461 1.063 -0.434 RESID 121 (N): -6.477 0.165 ----- -1.180 0.769 -0.526 RESID 122 (Q): 2.935 0.065 ----- -0.582 1.072 -0.586 RESID 123 (F): 3.524 0.201 ----- -1.309 0.993 -0.330 RESID 124 (M): 0.129 -0.470 ----- 0.641 1.313 -0.490 RESID 125 (Y): -2.741 0.384 ----- 0.151 0.287 -0.548 RESID 126 (F): 6.137 -0.721 ----- 0.876 4.008 1.302 RESID 127 (C): 4.563 0.284 ----- 0.359 -4.627 -0.666 RESID 128 (D): 5.772 0.445 ----- -2.529 2.789 0.547 RESID 129 (N): -1.774 0.318 ----- -1.285 0.459 0.656 RESID 130 (K): 0.101 -0.207 ----- -1.308 0.174 -0.064 RESID 131 (F): 0.519 -0.137 ----- -1.279 -1.372 0.600 RESID 132 (H): -1.681 -0.464 ----- 0.419 -3.118 0.284 RESID 133 (T): 0.742 -0.138 ----- -0.176 3.797 0.038 RESID 134 (E): 1.191 -0.370 ----- 1.892 -2.141 1.834 RESID 135 (A): 0.946 -0.016 ----- -0.369 0.881 0.191 RESID 136 (L): -0.184 -0.108 ----- -1.056 -0.355 -0.318 RESID 137 (T): 3.693 -0.037 ----- 1.038 -1.046 0.414 RESID 138 (A): 1.662 -0.197 ----- 0.496 -1.432 -0.611 RESID 139 (L): -0.757 -0.176 ----- -0.389 1.048 -0.297 RESID 140 (L): -0.342 -0.077 ----- -1.349 -0.592 -0.158 RESID 141 (S): 2.175 -0.218 ----- 0.123 -0.516 0.258 RESID 142 (D): -0.560 -0.191 ----- -0.400 -0.074 -0.356 RESID 143 (L): 0.536 -0.128 ----- -0.353 -0.122 -0.309 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 135 Average Difference: -0.720 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 149 Average Difference: 0.106 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.318 ppm Count: 142 Average Difference: 0.012 +/- 1.323 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 133 Average Difference: 0.014 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 135 Average Difference: -0.072 +/- 0.520 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.912 0.052 RESID 2 (A): HA 4.612 4.612 4.663 -0.051 RESID 2 (A): CA 52.292 52.292 52.125 0.167 RESID 2 (A): H 8.065 8.065 8.187 -0.122 RESID 3 (D): N 119.188 119.188 120.336 -1.148 RESID 3 (D): HA 4.610 4.610 4.732 -0.122 RESID 3 (D): CA 53.882 53.882 53.955 -0.072 RESID 3 (D): CB 40.810 40.810 41.204 -0.394 RESID 3 (D): H 8.203 8.203 8.674 -0.471 RESID 4 (D): N 121.607 121.607 119.416 2.191 RESID 4 (D): HA 4.372 4.372 4.860 -0.488 RESID 4 (D): CA 51.761 51.761 51.749 0.012 RESID 4 (D): CB 40.910 40.910 42.034 -1.124 RESID 4 (D): H 7.954 7.954 7.857 0.097 RESID 5 (P): HA 4.252 4.252 4.405 -0.153 RESID 5 (P): CA 63.368 63.368 64.532 -1.165 RESID 5 (P): CB 31.859 31.859 32.172 -0.313 RESID 6 (S): N 115.864 115.864 115.149 0.715 RESID 6 (S): HA 4.252 4.252 4.313 -0.061 RESID 6 (S): CA 58.870 58.870 59.673 -0.803 RESID 6 (S): CB 63.368 63.368 62.925 0.443 RESID 6 (S): H 8.310 8.310 8.446 -0.136 RESID 7 (A): N 125.955 125.955 123.050 2.905 RESID 7 (A): HA 3.999 3.999 4.255 -0.256 RESID 7 (A): CA 53.309 53.309 53.896 -0.587 RESID 7 (A): CB 18.551 18.551 18.316 0.235 RESID 7 (A): H 7.854 7.854 8.275 -0.421 RESID 8 (A): N 122.354 122.354 121.922 0.432 RESID 8 (A): HA 3.797 3.797 4.028 -0.231 RESID 8 (A): CA 53.595 53.595 55.089 -1.494 RESID 8 (A): CB 18.452 18.452 18.352 0.100 RESID 8 (A): H 7.910 7.910 7.729 0.181 RESID 9 (D): N 119.431 119.431 116.991 2.440 RESID 9 (D): HA 4.319 4.319 4.407 -0.088 RESID 9 (D): CA 55.143 55.143 56.787 -1.644 RESID 9 (D): CB 40.623 40.623 40.531 0.092 RESID 9 (D): H 7.970 7.970 7.949 0.021 RESID 10 (R): N 122.263 122.263 121.119 1.144 RESID 10 (R): HA 3.836 3.836 4.299 -0.463 RESID 10 (R): CA 57.781 57.781 59.034 -1.253 RESID 10 (R): CB 29.881 29.881 30.610 -0.729 RESID 10 (R): H 8.036 8.036 7.973 0.063 RESID 11 (N): N 118.325 118.325 117.530 0.795 RESID 11 (N): HA 4.303 4.303 4.446 -0.143 RESID 11 (N): CA 55.143 55.143 56.007 -0.864 RESID 11 (N): CB 37.802 37.802 38.362 -0.560 RESID 11 (N): H 8.077 8.077 7.751 0.326 RESID 12 (V): N 122.103 122.103 120.831 1.272 RESID 12 (V): HA 3.615 3.615 2.686 0.929 RESID 12 (V): CA 65.621 65.621 65.752 -0.131 RESID 12 (V): CB 31.486 31.486 31.219 0.267 RESID 12 (V): H 7.741 7.741 7.690 0.051 RESID 13 (E): N 120.785 120.785 119.989 0.796 RESID 13 (E): HA 3.234 3.234 3.931 -0.697 RESID 13 (E): CA 65.061 65.061 59.331 5.730 RESID 13 (E): CB 29.768 29.768 28.897 0.871 RESID 13 (E): H 7.751 7.751 7.675 0.076 RESID 14 (I): N 120.199 120.199 120.252 -0.053 RESID 14 (I): HA 3.788 3.788 3.379 0.409 RESID 14 (I): CA 58.182 58.182 63.512 -5.330 RESID 14 (I): CB 34.994 34.994 36.291 -1.297 RESID 14 (I): H 7.650 7.650 7.149 0.501 RESID 15 (W): N 120.828 120.828 117.599 3.229 RESID 15 (W): HA 4.053 4.053 4.599 -0.546 RESID 15 (W): CA 60.590 60.590 57.567 3.023 RESID 15 (W): CB 28.444 28.444 28.679 -0.235 RESID 15 (W): H 7.759 7.759 7.118 0.641 RESID 16 (K): N 119.063 119.063 122.275 -3.212 RESID 16 (K): HA 3.490 3.490 4.154 -0.664 RESID 16 (K): CA 59.969 59.969 58.123 1.846 RESID 16 (K): CB 32.178 32.178 31.991 0.187 RESID 16 (K): H 7.963 7.963 7.719 0.244 RESID 17 (I): N 120.609 120.609 119.450 1.159 RESID 17 (I): HA 3.611 3.611 3.827 -0.216 RESID 17 (I): CA 63.456 63.456 64.593 -1.137 RESID 17 (I): CB 36.298 36.298 37.508 -1.210 RESID 17 (I): H 7.630 7.630 8.467 -0.837 RESID 18 (K): N 121.687 121.687 118.887 2.800 RESID 18 (K): HA 3.583 3.583 4.017 -0.434 RESID 18 (K): CA 60.930 60.930 59.510 1.420 RESID 18 (K): CB 32.082 32.082 31.552 0.530 RESID 18 (K): H 8.297 8.297 7.780 0.517 RESID 19 (K): N 119.253 119.253 118.522 0.731 RESID 19 (K): HA 3.617 3.617 4.141 -0.524 RESID 19 (K): CA 58.985 58.985 58.574 0.411 RESID 19 (K): CB 31.859 31.859 32.339 -0.480 RESID 19 (K): H 7.685 7.685 7.696 -0.011 RESID 20 (L): N 123.001 123.001 121.588 1.413 RESID 20 (L): HA 3.825 3.825 4.073 -0.248 RESID 20 (L): CA 57.781 57.781 57.664 0.117 RESID 20 (L): CB 41.411 41.411 41.807 -0.397 RESID 20 (L): H 7.509 7.509 7.230 0.279 RESID 21 (I): N 119.392 119.392 119.727 -0.335 RESID 21 (I): HA 3.070 3.070 3.777 -0.707 RESID 21 (I): CA 66.495 66.495 63.497 2.998 RESID 21 (I): CB 38.203 38.203 37.042 1.161 RESID 21 (I): H 8.474 8.474 8.297 0.177 RESID 22 (K): N 117.524 117.524 118.690 -1.166 RESID 22 (K): HA 3.806 3.806 4.079 -0.273 RESID 22 (K): CA 58.813 58.813 58.646 0.167 RESID 22 (K): CB 31.887 31.887 31.976 -0.089 RESID 22 (K): H 7.300 7.300 7.582 -0.282 RESID 23 (S): N 114.880 114.880 114.232 0.648 RESID 23 (S): HA 4.008 4.008 4.305 -0.297 RESID 23 (S): CA 61.106 61.106 60.541 0.565 RESID 23 (S): CB 62.587 62.587 63.654 -1.067 RESID 23 (S): H 7.653 7.653 7.440 0.213 RESID 24 (L): N 121.607 121.607 123.816 -2.209 RESID 24 (L): HA 3.872 3.872 3.412 0.460 RESID 24 (L): CA 56.863 56.863 57.638 -0.775 RESID 24 (L): CB 41.289 41.289 41.350 -0.061 RESID 24 (L): H 8.158 8.158 7.939 0.219 RESID 25 (E): N 119.392 119.392 117.402 1.990 RESID 25 (E): HA 3.881 3.881 4.188 -0.307 RESID 25 (E): CA 58.583 58.583 58.510 0.073 RESID 25 (E): CB 29.180 29.180 29.440 -0.260 RESID 25 (E): H 8.344 8.344 7.768 0.576 RESID 26 (A): N 119.228 119.228 120.328 -1.100 RESID 26 (A): HA 4.117 4.117 4.398 -0.281 RESID 26 (A): CA 51.990 51.990 51.371 0.619 RESID 26 (A): CB 18.953 18.953 19.315 -0.362 RESID 26 (A): H 7.154 7.154 7.441 -0.287 RESID 27 (A): N 121.417 121.417 123.506 -2.089 RESID 27 (A): HA 4.070 4.070 4.470 -0.400 RESID 27 (A): CA 52.468 52.468 52.284 0.184 RESID 27 (A): CB 19.303 19.303 19.965 -0.662 RESID 27 (A): H 6.833 6.833 7.589 -0.756 RESID 28 (R): N 123.986 123.986 121.207 2.779 RESID 28 (R): HA 4.496 4.496 4.574 -0.078 RESID 28 (R): CA 54.169 54.169 55.198 -1.029 RESID 28 (R): CB 32.961 32.961 32.707 0.254 RESID 28 (R): H 8.679 8.679 8.348 0.331 RESID 29 (G): N 109.466 109.466 109.167 0.299 RESID 29 (G): CA 44.389 44.389 44.877 -0.487 RESID 29 (G): H 8.091 8.091 8.236 -0.145 RESID 30 (N): N 120.048 120.048 116.651 3.397 RESID 30 (N): HA 4.655 4.655 4.593 0.062 RESID 30 (N): CA 51.629 51.629 53.102 -1.472 RESID 30 (N): CB 37.802 37.802 39.119 -1.317 RESID 30 (N): H 8.419 8.419 8.576 -0.157 RESID 31 (G): N 110.450 110.450 105.777 4.673 RESID 31 (G): CA 44.686 44.686 45.618 -0.932 RESID 31 (G): H 8.071 8.071 8.578 -0.507 RESID 32 (T): N 112.929 112.929 114.970 -2.041 RESID 32 (T): HA 4.993 4.993 4.671 0.322 RESID 32 (T): CA 59.598 59.598 59.625 -0.027 RESID 32 (T): H 7.747 7.747 7.640 0.107 RESID 33 (S): N 115.208 115.208 116.486 -1.278 RESID 33 (S): HA 4.335 4.335 4.753 -0.418 RESID 33 (S): CA 58.067 58.067 57.221 0.846 RESID 33 (S): CB 64.572 64.572 64.110 0.462 RESID 33 (S): H 7.701 7.701 8.394 -0.693 RESID 34 (M): N 120.869 120.869 124.492 -3.623 RESID 34 (M): HA 4.666 4.666 4.696 -0.030 RESID 34 (M): CA 54.799 54.799 54.607 0.192 RESID 34 (M): CB 34.700 34.700 34.216 0.484 RESID 34 (M): H 8.679 8.679 8.410 0.269 RESID 35 (I): N 126.806 126.806 120.623 6.183 RESID 35 (I): HA 5.170 5.170 3.082 2.088 RESID 35 (I): CA 59.902 59.902 59.851 0.051 RESID 35 (I): CB 39.673 39.673 40.794 -1.121 RESID 35 (I): H 9.562 9.562 8.358 1.204 RESID 36 (S): N 122.217 122.217 123.790 -1.573 RESID 36 (S): HA 4.968 4.968 5.121 -0.153 RESID 36 (S): CA 56.602 56.602 57.096 -0.494 RESID 36 (S): CB 64.572 64.572 64.630 -0.058 RESID 36 (S): H 8.422 8.422 8.095 0.327 RESID 37 (L): N 128.938 128.938 124.082 4.856 RESID 37 (L): HA 4.981 4.981 4.786 0.195 RESID 37 (L): CA 53.481 53.481 52.690 0.791 RESID 37 (L): CB 45.376 45.376 45.589 -0.213 RESID 37 (L): H 8.916 8.916 7.656 1.260 RESID 38 (I): N 128.296 128.296 115.048 13.248 RESID 38 (I): HA 4.972 4.972 4.929 0.043 RESID 38 (I): CA 59.845 59.845 59.768 0.077 RESID 38 (I): CB 39.005 39.005 41.013 -2.008 RESID 38 (I): H 8.740 8.740 8.451 0.289 RESID 39 (I): N 125.429 125.429 123.937 1.492 RESID 39 (I): HA 4.399 4.399 4.613 -0.214 RESID 39 (I): CA 57.723 57.723 58.521 -0.798 RESID 39 (I): CB 40.661 40.661 38.465 2.196 RESID 39 (I): H 8.960 8.960 8.061 0.899 RESID 40 (P): HA 4.407 4.407 4.782 -0.375 RESID 40 (P): CA 67.182 67.182 61.462 5.720 RESID 40 (P): CB 31.372 31.372 31.195 0.177 RESID 41 (P): HA 3.821 3.821 4.525 -0.704 RESID 41 (P): CA 67.815 67.815 64.377 3.438 RESID 41 (P): CB 32.177 32.177 31.794 0.383 RESID 42 (K): N 113.683 113.683 117.649 -3.966 RESID 42 (K): HA 3.956 3.956 4.418 -0.462 RESID 42 (K): CA 56.806 56.806 55.812 0.994 RESID 42 (K): CB 30.182 30.182 31.980 -1.798 RESID 42 (K): H 8.004 8.004 8.353 -0.349 RESID 43 (D): N 121.628 121.628 117.999 3.629 RESID 43 (D): HA 4.435 4.435 4.762 -0.327 RESID 43 (D): CA 52.506 52.506 52.966 -0.460 RESID 43 (D): CB 42.215 42.215 43.717 -1.502 RESID 43 (D): H 7.290 7.290 7.461 -0.171 RESID 44 (Q): N 117.587 117.587 118.171 -0.584 RESID 44 (Q): HA 4.537 4.537 4.619 -0.082 RESID 44 (Q): CA 53.939 53.939 54.443 -0.504 RESID 44 (Q): CB 31.544 31.544 31.552 -0.008 RESID 44 (Q): H 9.610 9.610 8.430 1.180 RESID 45 (I): N 126.939 126.939 121.772 5.167 RESID 45 (I): HA 3.301 3.301 3.725 -0.424 RESID 45 (I): CA 63.284 63.284 63.696 -0.412 RESID 45 (I): CB 35.633 35.633 37.231 -1.598 RESID 45 (I): H 8.806 8.806 8.862 -0.056 RESID 46 (S): N 113.239 113.239 115.006 -1.767 RESID 46 (S): HA 3.931 3.931 4.217 -0.286 RESID 46 (S): CA 60.762 60.762 61.406 -0.644 RESID 46 (S): CB 61.464 61.464 62.693 -1.229 RESID 46 (S): H 8.476 8.476 8.425 0.051 RESID 47 (R): N 124.530 124.530 122.048 2.482 RESID 47 (R): HA 3.791 3.791 4.034 -0.243 RESID 47 (R): CA 58.927 58.927 58.974 -0.047 RESID 47 (R): CB 30.583 30.583 29.852 0.731 RESID 47 (R): H 6.731 6.731 7.776 -1.045 RESID 48 (V): N 121.935 121.935 119.160 2.775 RESID 48 (V): HA 3.147 3.147 3.732 -0.585 RESID 48 (V): CA 66.208 66.208 66.724 -0.516 RESID 48 (V): CB 31.468 31.468 31.141 0.327 RESID 48 (V): H 7.257 7.257 7.522 -0.265 RESID 49 (A): N 122.345 122.345 119.895 2.450 RESID 49 (A): HA 3.882 3.882 4.027 -0.145 RESID 49 (A): CA 55.143 55.143 54.829 0.314 RESID 49 (A): CB 17.650 17.650 18.224 -0.574 RESID 49 (A): H 8.864 8.864 7.750 1.114 RESID 50 (K): N 120.376 120.376 119.904 0.472 RESID 50 (K): HA 3.903 3.903 4.166 -0.263 RESID 50 (K): CA 58.927 58.927 58.708 0.219 RESID 50 (K): CB 31.586 31.586 32.413 -0.826 RESID 50 (K): H 7.380 7.380 7.780 -0.400 RESID 51 (M): N 121.641 121.641 118.086 3.555 RESID 51 (M): HA 3.935 3.935 4.182 -0.247 RESID 51 (M): CA 58.927 58.927 58.699 0.228 RESID 51 (M): CB 30.734 30.734 32.097 -1.363 RESID 51 (M): H 7.508 7.508 8.058 -0.550 RESID 52 (L): N 120.125 120.125 120.048 0.077 RESID 52 (L): HA 3.657 3.657 4.235 -0.578 RESID 52 (L): CA 57.437 57.437 56.724 0.714 RESID 52 (L): CB 41.554 41.554 41.941 -0.387 RESID 52 (L): H 8.203 8.203 7.735 0.468 RESID 53 (A): N 123.639 123.639 122.086 1.553 RESID 53 (A): HA 3.945 3.945 3.889 0.056 RESID 53 (A): CA 54.799 54.799 55.395 -0.596 RESID 53 (A): CB 17.249 17.249 17.871 -0.622 RESID 53 (A): H 7.775 7.775 7.624 0.151 RESID 54 (D): N 123.165 123.165 118.258 4.907 RESID 54 (D): HA 4.329 4.329 4.424 -0.095 RESID 54 (D): CA 57.207 57.207 56.949 0.258 RESID 54 (D): CB 39.105 39.105 40.824 -1.719 RESID 54 (D): H 8.156 8.156 7.743 0.413 RESID 55 (E): N 122.017 122.017 119.314 2.703 RESID 55 (E): HA 3.876 3.876 4.063 -0.187 RESID 55 (E): CA 58.583 58.583 58.988 -0.405 RESID 55 (E): CB 29.019 29.019 29.429 -0.410 RESID 55 (E): H 8.221 8.221 7.662 0.559 RESID 56 (F): N 123.334 123.334 121.411 1.923 RESID 56 (F): HA 4.681 4.681 4.271 0.410 RESID 56 (F): CA 61.515 61.515 61.185 0.330 RESID 56 (F): CB 39.212 39.212 38.859 0.353 RESID 56 (F): H 8.711 8.711 7.927 0.784 RESID 57 (G): N 107.156 107.156 106.021 1.135 RESID 57 (G): CA 47.483 47.483 47.465 0.018 RESID 57 (G): H 7.985 7.985 8.028 -0.043 RESID 58 (T): N 118.940 118.940 115.938 3.002 RESID 58 (T): HA 4.062 4.062 4.304 -0.242 RESID 58 (T): CA 65.406 65.406 64.764 0.642 RESID 58 (T): CB 68.408 68.408 68.710 -0.302 RESID 58 (T): H 7.992 7.992 7.601 0.391 RESID 59 (A): N 126.365 126.365 125.179 1.186 RESID 59 (A): HA 3.928 3.928 4.028 -0.100 RESID 59 (A): CA 53.939 53.939 55.013 -1.074 RESID 59 (A): CB 18.151 18.151 17.553 0.598 RESID 59 (A): H 8.351 8.351 7.794 0.557 RESID 60 (S): N 112.435 112.435 112.307 0.128 RESID 60 (S): HA 4.632 4.632 4.173 0.459 RESID 60 (S): CA 61.220 61.220 60.092 1.128 RESID 60 (S): CB 62.686 62.686 62.730 -0.044 RESID 60 (S): H 7.459 7.459 7.707 -0.248 RESID 61 (N): N 116.971 116.971 118.308 -1.337 RESID 61 (N): HA 4.513 4.513 4.677 -0.164 RESID 61 (N): CA 53.022 53.022 53.678 -0.656 RESID 61 (N): CB 39.005 39.005 38.960 0.045 RESID 61 (N): H 7.372 7.372 7.657 -0.285 RESID 62 (I): N 123.980 123.980 121.818 2.162 RESID 62 (I): HA 3.636 3.636 3.929 -0.293 RESID 62 (I): CA 63.428 63.428 62.202 1.226 RESID 62 (I): CB 38.430 38.430 39.059 -0.628 RESID 62 (I): H 7.461 7.461 7.474 -0.013 RESID 63 (K): N 128.982 128.982 127.406 1.576 RESID 63 (K): HA 3.797 3.797 4.116 -0.319 RESID 63 (K): CA 58.698 58.698 58.236 0.462 RESID 63 (K): CB 32.706 32.706 32.516 0.191 RESID 63 (K): H 8.417 8.417 8.563 -0.146 RESID 64 (S): N 114.306 114.306 117.857 -3.551 RESID 64 (S): HA 4.616 4.616 4.539 0.077 RESID 64 (S): CA 56.749 56.749 57.790 -1.041 RESID 64 (S): CB 62.962 62.962 63.273 -0.311 RESID 64 (S): H 7.599 7.599 8.112 -0.513 RESID 65 (R): N 132.125 132.125 128.312 3.813 RESID 65 (R): HA 4.306 4.306 3.918 0.388 RESID 65 (R): CA 59.902 59.902 59.705 0.197 RESID 65 (R): CB 33.098 33.098 29.898 3.200 RESID 65 (R): H 8.689 8.689 8.853 -0.164 RESID 66 (V): N 116.947 116.947 118.800 -1.853 RESID 66 (V): HA 3.551 3.551 3.488 0.063 RESID 66 (V): CA 65.463 65.463 66.708 -1.245 RESID 66 (V): CB 31.586 31.586 31.468 0.118 RESID 66 (V): H 7.946 7.946 8.206 -0.260 RESID 67 (N): N 119.499 119.499 116.808 2.691 RESID 67 (N): HA 4.412 4.412 4.369 0.043 RESID 67 (N): CA 55.373 55.373 56.159 -0.786 RESID 67 (N): CB 38.036 38.036 38.019 0.017 RESID 67 (N): H 7.386 7.386 7.781 -0.395 RESID 68 (R): N 122.132 122.132 121.622 0.510 RESID 68 (R): HA 3.594 3.594 3.925 -0.331 RESID 68 (R): CA 59.798 59.798 59.553 0.245 RESID 68 (R): CB 30.559 30.559 30.089 0.470 RESID 68 (R): H 8.566 8.566 7.658 0.908 RESID 69 (L): N 116.564 116.564 118.208 -1.644 RESID 69 (L): HA 3.783 3.783 4.187 -0.404 RESID 69 (L): CA 57.895 57.895 57.409 0.486 RESID 69 (L): CB 40.609 40.609 40.928 -0.319 RESID 69 (L): H 8.167 8.167 8.674 -0.507 RESID 70 (S): N 116.805 116.805 113.925 2.880 RESID 70 (S): HA 4.132 4.132 4.284 -0.151 RESID 70 (S): CA 61.450 61.450 61.131 0.319 RESID 70 (S): CB 62.635 62.635 63.253 -0.618 RESID 70 (S): H 7.589 7.589 7.700 -0.111 RESID 71 (V): N 124.991 124.991 123.792 1.199 RESID 71 (V): HA 3.483 3.483 3.982 -0.499 RESID 71 (V): CA 66.839 66.839 64.527 2.312 RESID 71 (V): CB 31.649 31.649 31.445 0.204 RESID 71 (V): H 7.934 7.934 8.323 -0.389 RESID 72 (L): N 118.680 118.680 119.793 -1.113 RESID 72 (L): HA 3.721 3.721 4.040 -0.319 RESID 72 (L): CA 58.239 58.239 57.954 0.285 RESID 72 (L): CB 40.298 40.298 40.846 -0.548 RESID 72 (L): H 8.354 8.354 8.778 -0.424 RESID 73 (G): N 106.674 106.674 106.142 0.532 RESID 73 (G): CA 46.945 46.945 47.268 -0.323 RESID 73 (G): H 8.052 8.052 7.838 0.214 RESID 74 (A): N 127.313 127.313 124.788 2.525 RESID 74 (A): HA 4.153 4.153 4.009 0.144 RESID 74 (A): CA 55.373 55.373 54.716 0.657 RESID 74 (A): CB 17.806 17.806 18.677 -0.871 RESID 74 (A): H 7.784 7.784 7.401 0.383 RESID 75 (I): N 119.310 119.310 119.267 0.043 RESID 75 (I): HA 3.362 3.362 3.609 -0.247 RESID 75 (I): CA 66.610 66.610 65.737 0.873 RESID 75 (I): CB 38.424 38.424 38.147 0.278 RESID 75 (I): H 8.638 8.638 8.103 0.535 RESID 76 (T): N 116.205 116.205 112.213 3.992 RESID 76 (T): HA 4.227 4.227 4.010 0.217 RESID 76 (T): CA 66.782 66.782 66.794 -0.012 RESID 76 (T): CB 68.478 68.478 68.537 -0.059 RESID 76 (T): H 8.317 8.317 8.303 0.014 RESID 77 (S): N 118.405 118.405 117.855 0.550 RESID 77 (S): HA 4.173 4.173 4.200 -0.027 RESID 77 (S): CA 62.482 62.482 61.833 0.649 RESID 77 (S): CB 63.484 63.484 62.989 0.495 RESID 77 (S): H 7.843 7.843 7.296 0.547 RESID 78 (V): N 124.171 124.171 122.690 1.481 RESID 78 (V): HA 3.573 3.573 3.686 -0.113 RESID 78 (V): CA 66.724 66.724 65.535 1.189 RESID 78 (V): CB 30.984 30.984 31.654 -0.670 RESID 78 (V): H 8.153 8.153 8.499 -0.346 RESID 79 (Q): N 120.008 120.008 118.501 1.507 RESID 79 (Q): HA 3.929 3.929 3.855 0.074 RESID 79 (Q): CA 59.386 59.386 59.702 -0.316 RESID 79 (Q): CB 28.779 28.779 28.456 0.323 RESID 79 (Q): H 8.688 8.688 8.559 0.129 RESID 80 (Q): N 116.870 116.870 118.017 -1.147 RESID 80 (Q): HA 3.775 3.775 4.007 -0.232 RESID 80 (Q): CA 58.526 58.526 58.978 -0.452 RESID 80 (Q): CB 27.977 27.977 28.391 -0.414 RESID 80 (Q): H 7.850 7.850 7.692 0.158 RESID 81 (R): N 119.074 119.074 119.672 -0.598 RESID 81 (R): HA 3.992 3.992 4.104 -0.112 RESID 81 (R): CA 56.634 56.634 58.741 -2.107 RESID 81 (R): CB 28.322 28.322 30.064 -1.742 RESID 81 (R): H 7.520 7.520 7.419 0.101 RESID 82 (L): N 117.238 117.238 118.146 -0.908 RESID 82 (L): HA 3.891 3.891 4.148 -0.257 RESID 82 (L): CA 57.437 57.437 58.300 -0.863 RESID 82 (L): CB 40.810 40.810 40.984 -0.174 RESID 82 (L): H 8.189 8.189 8.146 0.043 RESID 83 (K): N 114.899 114.899 119.675 -4.776 RESID 83 (K): HA 3.945 3.945 4.090 -0.145 RESID 83 (K): CA 57.666 57.666 59.050 -1.384 RESID 83 (K): CB 31.987 31.987 31.991 -0.003 RESID 83 (K): H 7.064 7.064 7.433 -0.369 RESID 84 (L): N 117.840 117.840 119.640 -1.800 RESID 84 (L): HA 3.873 3.873 4.050 -0.177 RESID 84 (L): CA 55.315 55.315 57.123 -1.808 RESID 84 (L): CB 40.929 40.929 41.052 -0.123 RESID 84 (L): H 7.271 7.271 8.071 -0.800 RESID 85 (Y): N 119.720 119.720 116.712 3.008 RESID 85 (Y): HA 4.255 4.255 4.385 -0.130 RESID 85 (Y): CA 58.067 58.067 59.148 -1.081 RESID 85 (Y): CB 39.068 39.068 38.787 0.281 RESID 85 (Y): H 7.633 7.633 7.456 0.177 RESID 86 (N): N 119.638 119.638 115.094 4.544 RESID 86 (N): HA 4.474 4.474 4.389 0.085 RESID 86 (N): CA 53.882 53.882 54.556 -0.674 RESID 86 (N): CB 38.742 38.742 37.979 0.763 RESID 86 (N): H 8.622 8.622 8.566 0.056 RESID 87 (K): N 116.321 116.321 118.523 -2.202 RESID 87 (K): HA 4.498 4.498 4.572 -0.074 RESID 87 (K): CA 54.169 54.169 54.722 -0.554 RESID 87 (K): CB 34.673 34.673 35.639 -0.966 RESID 87 (K): H 7.631 7.631 7.803 -0.172 RESID 88 (V): N 125.141 125.141 119.055 6.086 RESID 88 (V): HA 3.622 3.622 4.494 -0.872 RESID 88 (V): CA 61.966 61.966 57.149 4.817 RESID 88 (V): CB 32.288 32.288 30.354 1.934 RESID 88 (V): H 8.357 8.357 8.423 -0.066 RESID 89 (P): HA 4.253 4.253 4.757 -0.504 RESID 89 (P): CA 63.340 63.340 61.526 1.814 RESID 89 (P): CB 31.554 31.554 30.999 0.555 RESID 90 (P): HA 4.500 4.500 4.235 0.265 RESID 90 (P): CA 65.979 65.979 65.161 0.818 RESID 90 (P): CB 32.188 32.188 32.020 0.168 RESID 91 (N): N 112.735 112.735 115.916 -3.181 RESID 91 (N): HA 4.655 4.655 4.607 0.048 RESID 91 (N): CA 51.875 51.875 53.173 -1.298 RESID 91 (N): CB 37.443 37.443 37.943 -0.500 RESID 91 (N): H 9.163 9.163 8.410 0.753 RESID 92 (G): N 108.893 108.893 105.430 3.463 RESID 92 (G): CA 43.441 43.441 44.644 -1.202 RESID 92 (G): H 7.898 7.898 7.216 0.682 RESID 93 (L): N 117.751 117.751 125.314 -7.563 RESID 93 (L): HA 4.324 4.324 4.361 -0.037 RESID 93 (L): CA 53.767 53.767 53.757 0.010 RESID 93 (L): CB 47.527 47.527 42.291 5.236 RESID 93 (L): H 8.508 8.508 7.586 0.922 RESID 94 (V): N 126.296 126.296 128.576 -2.280 RESID 94 (V): HA 4.350 4.350 4.581 -0.231 RESID 94 (V): CA 60.475 60.475 61.278 -0.803 RESID 94 (V): CB 32.168 32.168 32.309 -0.140 RESID 94 (V): H 8.168 8.168 7.851 0.317 RESID 95 (V): N 125.531 125.531 118.416 7.115 RESID 95 (V): HA 4.140 4.140 5.058 -0.918 RESID 95 (V): CA 60.303 60.303 59.705 0.598 RESID 95 (V): CB 35.195 35.195 34.640 0.555 RESID 95 (V): H 8.744 8.744 8.147 0.597 RESID 96 (Y): N 123.577 123.577 122.549 1.028 RESID 96 (Y): HA 5.332 5.332 5.617 -0.285 RESID 96 (Y): CA 56.577 56.577 56.025 0.552 RESID 96 (Y): CB 40.620 40.620 41.612 -0.993 RESID 96 (Y): H 8.698 8.698 9.141 -0.443 RESID 97 (C): N 120.144 120.144 122.582 -2.438 RESID 97 (C): HA 5.548 5.548 5.753 -0.205 RESID 97 (C): CA 56.577 56.577 57.598 -1.021 RESID 97 (C): CB 31.786 31.786 30.712 1.074 RESID 97 (C): H 8.796 8.796 8.523 0.273 RESID 98 (G): N 112.534 112.534 112.904 -0.370 RESID 98 (G): CA 45.798 45.798 45.270 0.528 RESID 98 (G): H 8.776 8.776 8.246 0.530 RESID 99 (T): N 119.083 119.083 115.860 3.223 RESID 99 (T): HA 4.821 4.821 5.473 -0.652 RESID 99 (T): CA 62.294 62.294 61.400 0.894 RESID 99 (T): CB 69.781 69.781 71.202 -1.421 RESID 99 (T): H 8.168 8.168 8.295 -0.127 RESID 100 (I): N 122.250 122.250 123.968 -1.718 RESID 100 (I): HA 4.577 4.577 4.716 -0.139 RESID 100 (I): CA 58.583 58.583 58.894 -0.311 RESID 100 (I): CB 40.509 40.509 40.722 -0.213 RESID 100 (I): H 8.838 8.838 8.432 0.406 RESID 101 (V): N 120.622 120.622 124.211 -3.589 RESID 101 (V): HA 4.650 4.650 4.948 -0.298 RESID 101 (V): CA 60.590 60.590 59.605 0.985 RESID 101 (V): CB 32.889 32.889 34.902 -2.013 RESID 101 (V): H 8.310 8.310 8.415 -0.105 RESID 102 (T): N 118.661 118.661 120.775 -2.114 RESID 102 (T): HA 4.658 4.658 4.697 -0.039 RESID 102 (T): CA 60.590 60.590 60.191 0.400 RESID 102 (T): CB 71.189 71.189 70.152 1.037 RESID 102 (T): H 8.867 8.867 8.092 0.775 RESID 103 (E): N 121.906 121.906 121.271 0.635 RESID 103 (E): HA 3.918 3.918 4.056 -0.139 RESID 103 (E): CA 58.927 58.927 58.875 0.052 RESID 103 (E): CB 28.930 28.930 29.306 -0.376 RESID 103 (E): H 9.243 9.243 8.819 0.424 RESID 104 (E): N 116.013 116.013 119.153 -3.140 RESID 104 (E): HA 4.174 4.174 4.149 0.025 RESID 104 (E): CA 56.233 56.233 56.140 0.093 RESID 104 (E): CB 29.467 29.467 29.247 0.220 RESID 104 (E): H 7.716 7.716 7.800 -0.084 RESID 105 (G): N 109.001 109.001 107.666 1.335 RESID 105 (G): CA 44.705 44.705 45.286 -0.581 RESID 105 (G): H 8.045 8.045 7.914 0.131 RESID 106 (K): N 119.559 119.559 118.953 0.606 RESID 106 (K): HA 4.331 4.331 4.658 -0.327 RESID 106 (K): CA 54.455 54.455 54.448 0.007 RESID 106 (K): CB 33.422 33.422 33.799 -0.377 RESID 106 (K): H 6.924 6.924 7.552 -0.628 RESID 107 (E): N 121.771 121.771 124.132 -2.361 RESID 107 (E): HA 4.954 4.954 4.360 0.594 RESID 107 (E): CA 55.602 55.602 56.342 -0.740 RESID 107 (E): CB 31.285 31.285 30.808 0.477 RESID 107 (E): H 8.371 8.371 8.743 -0.372 RESID 108 (K): N 125.216 125.216 122.136 3.080 RESID 108 (K): HA 4.440 4.440 4.472 -0.032 RESID 108 (K): CA 55.086 55.086 55.112 -0.026 RESID 108 (K): CB 35.915 35.915 34.816 1.099 RESID 108 (K): H 8.946 8.946 8.357 0.589 RESID 109 (K): N 125.136 125.136 129.147 -4.011 RESID 109 (K): HA 4.636 4.636 4.438 0.198 RESID 109 (K): CA 55.774 55.774 56.511 -0.737 RESID 109 (K): CB 32.800 32.800 32.567 0.233 RESID 109 (K): H 8.548 8.548 8.670 -0.122 RESID 110 (V): N 125.626 125.626 128.438 -2.812 RESID 110 (V): HA 4.076 4.076 4.090 -0.014 RESID 110 (V): CA 61.564 61.564 62.359 -0.795 RESID 110 (V): CB 33.892 33.892 32.525 1.367 RESID 110 (V): H 8.850 8.850 9.075 -0.225 RESID 111 (N): N 126.837 126.837 126.263 0.574 RESID 111 (N): HA 5.288 5.288 5.445 -0.157 RESID 111 (N): CA 53.309 53.309 52.194 1.115 RESID 111 (N): CB 40.469 40.469 40.033 0.436 RESID 111 (N): H 8.711 8.711 8.330 0.381 RESID 112 (I): N 125.729 125.729 124.362 1.367 RESID 112 (I): HA 4.384 4.384 4.534 -0.149 RESID 112 (I): CA 60.189 60.189 61.030 -0.841 RESID 112 (I): CB 41.852 41.852 42.146 -0.294 RESID 112 (I): H 8.931 8.931 8.551 0.380 RESID 113 (D): N 122.734 122.734 123.403 -0.669 RESID 113 (D): HA 5.790 5.790 5.903 -0.113 RESID 113 (D): CA 52.205 52.205 53.540 -1.335 RESID 113 (D): CB 43.521 43.521 43.526 -0.005 RESID 113 (D): H 8.116 8.116 8.457 -0.341 RESID 114 (F): N 116.385 116.385 119.334 -2.949 RESID 114 (F): HA 4.703 4.703 5.063 -0.360 RESID 114 (F): CA 56.462 56.462 56.574 -0.112 RESID 114 (F): CB 39.707 39.707 40.641 -0.934 RESID 114 (F): H 8.613 8.613 8.295 0.318 RESID 115 (E): N 124.642 124.642 121.376 3.266 RESID 115 (E): HA 4.793 4.793 4.654 0.139 RESID 115 (E): CA 51.703 51.703 53.114 -1.411 RESID 115 (E): CB 31.125 31.125 29.755 1.370 RESID 115 (E): H 8.591 8.591 8.554 0.037 RESID 116 (P): HA 4.583 4.583 4.275 0.308 RESID 116 (P): CA 62.351 62.351 62.519 -0.168 RESID 116 (P): CB 30.962 30.962 32.283 -1.321 RESID 117 (F): N 116.676 116.676 112.681 3.995 RESID 117 (F): HA 4.194 4.194 4.606 -0.412 RESID 117 (F): CA 58.639 58.639 57.301 1.338 RESID 117 (F): CB 38.752 38.752 40.335 -1.583 RESID 117 (F): H 7.842 7.842 8.262 -0.420 RESID 118 (K): N 118.589 118.589 119.841 -1.252 RESID 118 (K): HA 4.183 4.183 4.300 -0.117 RESID 118 (K): CA 52.334 52.334 52.303 0.031 RESID 118 (K): CB 34.193 34.193 33.133 1.060 RESID 118 (K): H 6.889 6.889 7.101 -0.212 RESID 119 (P): HA 4.523 4.523 4.527 -0.004 RESID 119 (P): CA 62.616 62.616 62.041 0.575 RESID 119 (P): CB 32.172 32.172 32.479 -0.307 RESID 120 (I): N 121.968 121.968 121.324 0.644 RESID 120 (I): HA 3.906 3.906 4.220 -0.314 RESID 120 (I): CA 60.418 60.418 58.251 2.167 RESID 120 (I): CB 38.805 38.805 38.727 0.078 RESID 120 (I): H 7.440 7.440 7.765 -0.325 RESID 121 (N): N 120.951 120.951 127.161 -6.210 RESID 121 (N): HA 4.632 4.632 4.378 0.254 RESID 121 (N): CA 53.882 53.882 55.183 -1.301 RESID 121 (N): CB 39.298 39.298 38.607 0.691 RESID 121 (N): H 8.112 8.112 8.757 -0.645 RESID 122 (Q): N 118.826 118.826 116.303 2.523 RESID 122 (Q): HA 4.412 4.412 4.450 -0.038 RESID 122 (Q): CA 54.398 54.398 54.969 -0.571 RESID 122 (Q): CB 31.486 31.486 31.248 0.238 RESID 122 (Q): H 7.009 7.009 7.679 -0.670 RESID 123 (F): N 122.795 122.795 119.293 3.502 RESID 123 (F): HA 4.714 4.714 4.450 0.264 RESID 123 (F): CA 57.207 57.207 57.786 -0.579 RESID 123 (F): CB 39.718 39.718 38.755 0.963 RESID 123 (F): H 8.335 8.335 8.890 -0.555 RESID 124 (M): N 126.990 126.990 125.100 1.890 RESID 124 (M): HA 3.984 3.984 4.422 -0.438 RESID 124 (M): CA 54.799 54.799 54.145 0.654 RESID 124 (M): CB 37.330 37.330 36.305 1.025 RESID 124 (M): H 7.992 7.992 8.762 -0.770 RESID 125 (Y): N 122.216 122.216 120.733 1.483 RESID 125 (Y): HA 4.904 4.904 4.619 0.285 RESID 125 (Y): CA 56.749 56.749 56.404 0.345 RESID 125 (Y): CB 41.153 41.153 41.277 -0.124 RESID 125 (Y): H 7.552 7.552 8.150 -0.598 RESID 126 (F): N 124.584 124.584 119.314 5.270 RESID 126 (F): HA 4.075 4.075 4.685 -0.610 RESID 126 (F): CA 56.405 56.405 56.105 0.300 RESID 126 (F): CB 44.419 44.419 40.276 4.143 RESID 126 (F): H 8.271 8.271 7.102 1.169 RESID 127 (C): N 124.011 124.011 120.116 3.895 RESID 127 (C): HA 4.796 4.796 4.536 0.260 RESID 127 (C): CA 57.840 57.840 57.639 0.201 RESID 127 (C): CB 25.931 25.931 30.229 -4.298 RESID 127 (C): H 8.442 8.442 8.721 -0.279 RESID 128 (D): N 127.486 127.486 123.335 4.151 RESID 128 (D): HA 5.006 5.006 4.574 0.432 RESID 128 (D): CA 52.506 52.506 55.263 -2.757 RESID 128 (D): CB 44.396 44.396 41.189 3.207 RESID 128 (D): H 8.907 8.907 8.523 0.384 RESID 129 (N): N 119.092 119.092 115.202 3.890 RESID 129 (N): HA 4.664 4.664 4.367 0.297 RESID 129 (N): CA 52.735 52.735 54.656 -1.921 RESID 129 (N): CB 37.902 37.902 37.361 0.541 RESID 129 (N): H 9.136 9.136 8.850 0.286 RESID 130 (K): N 114.367 114.367 118.046 -3.679 RESID 130 (K): HA 4.163 4.163 4.525 -0.362 RESID 130 (K): CA 54.226 54.226 54.744 -0.518 RESID 130 (K): CB 34.092 34.092 35.078 -0.986 RESID 130 (K): H 7.115 7.115 7.136 -0.021 RESID 131 (F): N 121.117 121.117 121.754 -0.637 RESID 131 (F): HA 4.515 4.515 4.407 0.108 RESID 131 (F): CA 57.150 57.150 59.381 -2.231 RESID 131 (F): CB 39.089 39.089 39.754 -0.665 RESID 131 (F): H 9.291 9.291 8.613 0.678 RESID 132 (H): N 121.897 121.897 124.817 -2.920 RESID 132 (H): HA 4.383 4.383 4.901 -0.518 RESID 132 (H): CA 56.003 56.003 55.564 0.439 RESID 132 (H): CB 28.343 28.343 31.467 -3.124 RESID 132 (H): H 9.026 9.026 8.540 0.486 RESID 133 (T): N 117.915 117.915 116.072 1.843 RESID 133 (T): HA 4.612 4.612 4.749 -0.137 RESID 133 (T): CA 61.679 61.679 61.670 0.009 RESID 133 (T): CB 73.856 73.856 70.581 3.275 RESID 133 (T): H 8.700 8.700 8.455 0.245 RESID 134 (E): N 129.072 129.072 128.059 1.013 RESID 134 (E): HA 3.979 3.979 4.196 -0.217 RESID 134 (E): CA 60.533 60.533 58.999 1.534 RESID 134 (E): CB 27.503 27.503 29.451 -1.948 RESID 134 (E): H 10.805 10.805 8.809 1.996 RESID 135 (A): N 122.099 122.099 122.324 -0.225 RESID 135 (A): HA 4.071 4.071 4.118 -0.047 RESID 135 (A): CA 54.513 54.513 54.733 -0.220 RESID 135 (A): CB 18.761 18.761 17.810 0.951 RESID 135 (A): H 8.590 8.590 8.667 -0.077 RESID 136 (L): N 116.720 116.720 117.040 -0.320 RESID 136 (L): HA 4.054 4.054 4.178 -0.124 RESID 136 (L): CA 56.577 56.577 57.608 -1.031 RESID 136 (L): CB 41.311 41.311 41.706 -0.395 RESID 136 (L): H 7.471 7.471 7.782 -0.311 RESID 137 (T): N 117.177 117.177 113.458 3.719 RESID 137 (T): HA 4.005 4.005 4.012 -0.007 RESID 137 (T): CA 66.610 66.610 65.855 0.755 RESID 137 (T): CB 67.980 67.980 68.971 -0.991 RESID 137 (T): H 8.044 8.044 7.654 0.390 RESID 138 (A): N 124.719 124.719 123.686 1.033 RESID 138 (A): HA 4.001 4.001 4.191 -0.190 RESID 138 (A): CA 54.914 54.914 54.729 0.185 RESID 138 (A): CB 17.497 17.497 18.757 -1.260 RESID 138 (A): H 7.695 7.695 8.464 -0.769 RESID 139 (L): N 120.059 120.059 120.254 -0.195 RESID 139 (L): HA 3.999 3.999 4.007 -0.008 RESID 139 (L): CA 57.494 57.494 57.998 -0.504 RESID 139 (L): CB 41.812 41.812 41.026 0.786 RESID 139 (L): H 7.345 7.345 7.615 -0.270 RESID 140 (L): N 117.771 117.771 117.913 -0.142 RESID 140 (L): HA 3.957 3.957 3.923 0.034 RESID 140 (L): CA 56.978 56.978 58.502 -1.524 RESID 140 (L): CB 41.239 41.239 41.307 -0.068 RESID 140 (L): H 7.748 7.748 8.114 -0.366 RESID 141 (S): N 114.778 114.778 113.696 1.082 RESID 141 (S): HA 4.107 4.107 4.276 -0.169 RESID 141 (S): CA 60.647 60.647 60.821 -0.174 RESID 141 (S): CB 62.650 62.650 63.091 -0.441 RESID 141 (S): H 7.807 7.807 7.689 0.118 RESID 142 (D): N 121.827 121.827 121.757 0.070 RESID 142 (D): HA 4.358 4.358 4.440 -0.082 RESID 142 (D): CA 56.061 56.061 56.700 -0.639 RESID 142 (D): CB 40.609 40.609 40.885 -0.276 RESID 142 (D): H 7.878 7.878 8.197 -0.319 RESID 143 (L): N 120.220 120.220 119.453 0.767 RESID 143 (L): HA 3.972 3.972 4.106 -0.134 RESID 143 (L): CA 56.462 56.462 57.209 -0.746 RESID 143 (L): CB 42.214 42.214 42.591 -0.377 RESID 143 (L): H 7.846 7.846 8.317 -0.471 N HA C CA CB H RESID 3 (D): -1.148 -0.122 ----- -0.072 -0.394 -0.471 RESID 4 (D): 2.191 -0.488 ----- 0.012 -1.124 0.097 RESID 5 (P): ----- -0.153 ----- -1.165 -0.313 ----- RESID 6 (S): 0.715 -0.061 ----- -0.803 0.443 -0.136 RESID 7 (A): 2.905 -0.256 ----- -0.587 0.235 -0.421 RESID 8 (A): 0.432 -0.231 ----- -1.494 0.100 0.181 RESID 9 (D): 2.440 -0.088 ----- -1.644 0.092 0.021 RESID 10 (R): 1.144 -0.463 ----- -1.253 -0.729 0.063 RESID 11 (N): 0.795 -0.143 ----- -0.864 -0.560 0.326 RESID 12 (V): 1.272 0.929 ----- -0.131 0.267 0.051 RESID 13 (E): 0.796 -0.697 ----- 5.730 0.871 0.076 RESID 14 (I): -0.053 0.409 ----- -5.330 -1.297 0.501 RESID 15 (W): 3.229 -0.546 ----- 3.023 -0.235 0.641 RESID 16 (K): -3.212 -0.664 ----- 1.846 0.187 0.244 RESID 17 (I): 1.159 -0.216 ----- -1.137 -1.210 -0.837 RESID 18 (K): 2.800 -0.434 ----- 1.420 0.530 0.517 RESID 19 (K): 0.731 -0.524 ----- 0.411 -0.480 -0.011 RESID 20 (L): 1.413 -0.248 ----- 0.117 -0.397 0.279 RESID 21 (I): -0.335 -0.707 ----- 2.998 1.161 0.177 RESID 22 (K): -1.166 -0.273 ----- 0.167 -0.089 -0.282 RESID 23 (S): 0.648 -0.297 ----- 0.565 -1.067 0.213 RESID 24 (L): -2.209 0.460 ----- -0.775 -0.061 0.219 RESID 25 (E): 1.990 -0.307 ----- 0.073 -0.260 0.576 RESID 26 (A): -1.100 -0.281 ----- 0.619 -0.362 -0.287 RESID 27 (A): -2.089 -0.400 ----- 0.184 -0.662 -0.756 RESID 28 (R): 2.779 -0.078 ----- -1.029 0.254 0.331 RESID 29 (G): 0.299 ----- ----- -0.487 ----- -0.145 RESID 30 (N): 3.397 0.062 ----- -1.472 -1.317 -0.157 RESID 31 (G): 4.673 ----- ----- -0.932 ----- -0.507 RESID 32 (T): -2.041 0.322 ----- -0.027 ----- 0.107 RESID 33 (S): -1.278 -0.418 ----- 0.846 0.462 -0.693 RESID 34 (M): -3.623 -0.030 ----- 0.192 0.484 0.269 RESID 35 (I): 6.183 2.088 ----- 0.051 -1.121 1.204 RESID 36 (S): -1.573 -0.153 ----- -0.494 -0.058 0.327 RESID 37 (L): 4.856 0.195 ----- 0.791 -0.213 1.260 RESID 38 (I): 13.248 0.043 ----- 0.077 -2.008 0.289 RESID 39 (I): 1.492 -0.214 ----- -0.798 2.196 0.899 RESID 40 (P): ----- -0.375 ----- 5.720 0.177 ----- RESID 41 (P): ----- -0.704 ----- 3.438 0.383 ----- RESID 42 (K): -3.966 -0.462 ----- 0.994 -1.798 -0.349 RESID 43 (D): 3.629 -0.327 ----- -0.460 -1.502 -0.171 RESID 44 (Q): -0.584 -0.082 ----- -0.504 -0.008 1.180 RESID 45 (I): 5.167 -0.424 ----- -0.412 -1.598 -0.056 RESID 46 (S): -1.767 -0.286 ----- -0.644 -1.229 0.051 RESID 47 (R): 2.482 -0.243 ----- -0.047 0.731 -1.045 RESID 48 (V): 2.775 -0.585 ----- -0.516 0.327 -0.265 RESID 49 (A): 2.450 -0.145 ----- 0.314 -0.574 1.114 RESID 50 (K): 0.472 -0.263 ----- 0.219 -0.826 -0.400 RESID 51 (M): 3.555 -0.247 ----- 0.228 -1.363 -0.550 RESID 52 (L): 0.077 -0.578 ----- 0.714 -0.387 0.468 RESID 53 (A): 1.553 0.056 ----- -0.596 -0.622 0.151 RESID 54 (D): 4.907 -0.095 ----- 0.258 -1.719 0.413 RESID 55 (E): 2.703 -0.187 ----- -0.405 -0.410 0.559 RESID 56 (F): 1.923 0.410 ----- 0.330 0.353 0.784 RESID 57 (G): 1.135 ----- ----- 0.018 ----- -0.043 RESID 58 (T): 3.002 -0.242 ----- 0.642 -0.302 0.391 RESID 59 (A): 1.186 -0.100 ----- -1.074 0.598 0.557 RESID 60 (S): 0.128 0.459 ----- 1.128 -0.044 -0.248 RESID 61 (N): -1.337 -0.164 ----- -0.656 0.045 -0.285 RESID 62 (I): 2.162 -0.293 ----- 1.226 -0.628 -0.013 RESID 63 (K): 1.576 -0.319 ----- 0.462 0.191 -0.146 RESID 64 (S): -3.551 0.077 ----- -1.041 -0.311 -0.513 RESID 65 (R): 3.813 0.388 ----- 0.197 3.200 -0.164 RESID 66 (V): -1.853 0.063 ----- -1.245 0.118 -0.260 RESID 67 (N): 2.691 0.043 ----- -0.786 0.017 -0.395 RESID 68 (R): 0.510 -0.331 ----- 0.245 0.470 0.908 RESID 69 (L): -1.644 -0.404 ----- 0.486 -0.319 -0.507 RESID 70 (S): 2.880 -0.151 ----- 0.319 -0.618 -0.111 RESID 71 (V): 1.199 -0.499 ----- 2.312 0.204 -0.389 RESID 72 (L): -1.113 -0.319 ----- 0.285 -0.548 -0.424 RESID 73 (G): 0.532 ----- ----- -0.323 ----- 0.214 RESID 74 (A): 2.525 0.144 ----- 0.657 -0.871 0.383 RESID 75 (I): 0.043 -0.247 ----- 0.873 0.278 0.535 RESID 76 (T): 3.992 0.217 ----- -0.012 -0.059 0.014 RESID 77 (S): 0.550 -0.027 ----- 0.649 0.495 0.547 RESID 78 (V): 1.481 -0.113 ----- 1.189 -0.670 -0.346 RESID 79 (Q): 1.507 0.074 ----- -0.316 0.323 0.129 RESID 80 (Q): -1.147 -0.232 ----- -0.452 -0.414 0.158 RESID 81 (R): -0.598 -0.112 ----- -2.107 -1.742 0.101 RESID 82 (L): -0.908 -0.257 ----- -0.863 -0.174 0.043 RESID 83 (K): -4.776 -0.145 ----- -1.384 -0.003 -0.369 RESID 84 (L): -1.800 -0.177 ----- -1.808 -0.123 -0.800 RESID 85 (Y): 3.008 -0.130 ----- -1.081 0.281 0.177 RESID 86 (N): 4.544 0.085 ----- -0.674 0.763 0.056 RESID 87 (K): -2.202 -0.074 ----- -0.554 -0.966 -0.172 RESID 88 (V): 6.086 -0.872 ----- 4.817 1.934 -0.066 RESID 89 (P): ----- -0.504 ----- 1.814 0.555 ----- RESID 90 (P): ----- 0.265 ----- 0.818 0.168 ----- RESID 91 (N): -3.181 0.048 ----- -1.298 -0.500 0.753 RESID 92 (G): 3.463 ----- ----- -1.202 ----- 0.682 RESID 93 (L): -7.563 -0.037 ----- 0.010 5.236 0.922 RESID 94 (V): -2.280 -0.231 ----- -0.803 -0.140 0.317 RESID 95 (V): 7.115 -0.918 ----- 0.598 0.555 0.597 RESID 96 (Y): 1.028 -0.285 ----- 0.552 -0.993 -0.443 RESID 97 (C): -2.438 -0.205 ----- -1.021 1.074 0.273 RESID 98 (G): -0.370 ----- ----- 0.528 ----- 0.530 RESID 99 (T): 3.223 -0.652 ----- 0.894 -1.421 -0.127 RESID 100 (I): -1.718 -0.139 ----- -0.311 -0.213 0.406 RESID 101 (V): -3.589 -0.298 ----- 0.985 -2.013 -0.105 RESID 102 (T): -2.114 -0.039 ----- 0.400 1.037 0.775 RESID 103 (E): 0.635 -0.139 ----- 0.052 -0.376 0.424 RESID 104 (E): -3.140 0.025 ----- 0.093 0.220 -0.084 RESID 105 (G): 1.335 ----- ----- -0.581 ----- 0.131 RESID 106 (K): 0.606 -0.327 ----- 0.007 -0.377 -0.628 RESID 107 (E): -2.361 0.594 ----- -0.740 0.477 -0.372 RESID 108 (K): 3.080 -0.032 ----- -0.026 1.099 0.589 RESID 109 (K): -4.011 0.198 ----- -0.737 0.233 -0.122 RESID 110 (V): -2.812 -0.014 ----- -0.795 1.367 -0.225 RESID 111 (N): 0.574 -0.157 ----- 1.115 0.436 0.381 RESID 112 (I): 1.367 -0.149 ----- -0.841 -0.294 0.380 RESID 113 (D): -0.669 -0.113 ----- -1.335 -0.005 -0.341 RESID 114 (F): -2.949 -0.360 ----- -0.112 -0.934 0.318 RESID 115 (E): 3.266 0.139 ----- -1.411 1.370 0.037 RESID 116 (P): ----- 0.308 ----- -0.168 -1.321 ----- RESID 117 (F): 3.995 -0.412 ----- 1.338 -1.583 -0.420 RESID 118 (K): -1.252 -0.117 ----- 0.031 1.060 -0.212 RESID 119 (P): ----- -0.004 ----- 0.575 -0.307 ----- RESID 120 (I): 0.644 -0.314 ----- 2.167 0.078 -0.325 RESID 121 (N): -6.210 0.254 ----- -1.301 0.691 -0.645 RESID 122 (Q): 2.523 -0.038 ----- -0.571 0.238 -0.670 RESID 123 (F): 3.502 0.264 ----- -0.579 0.963 -0.555 RESID 124 (M): 1.890 -0.438 ----- 0.654 1.025 -0.770 RESID 125 (Y): 1.483 0.285 ----- 0.345 -0.124 -0.598 RESID 126 (F): 5.270 -0.610 ----- 0.300 4.143 1.169 RESID 127 (C): 3.895 0.260 ----- 0.201 -4.298 -0.279 RESID 128 (D): 4.151 0.432 ----- -2.757 3.207 0.384 RESID 129 (N): 3.890 0.297 ----- -1.921 0.541 0.286 RESID 130 (K): -3.679 -0.362 ----- -0.518 -0.986 -0.021 RESID 131 (F): -0.637 0.108 ----- -2.231 -0.665 0.678 RESID 132 (H): -2.920 -0.518 ----- 0.439 -3.124 0.486 RESID 133 (T): 1.843 -0.137 ----- 0.009 3.275 0.245 RESID 134 (E): 1.013 -0.217 ----- 1.534 -1.948 1.996 RESID 135 (A): -0.225 -0.047 ----- -0.220 0.951 -0.077 RESID 136 (L): -0.320 -0.124 ----- -1.031 -0.395 -0.311 RESID 137 (T): 3.719 -0.007 ----- 0.755 -0.991 0.390 RESID 138 (A): 1.033 -0.190 ----- 0.185 -1.260 -0.769 RESID 139 (L): -0.195 -0.008 ----- -0.504 0.786 -0.270 RESID 140 (L): -0.142 0.034 ----- -1.524 -0.068 -0.366 RESID 141 (S): 1.082 -0.169 ----- -0.174 -0.441 0.118 RESID 142 (D): 0.070 -0.082 ----- -0.639 -0.276 -0.319 RESID 143 (L): 0.767 -0.134 ----- -0.746 -0.377 -0.471 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 135 Average Difference: -0.759 +/- 2.831 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 149 Average Difference: 0.114 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.350 ppm Count: 142 Average Difference: 0.008 +/- 1.355 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 133 Average Difference: 0.077 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 135 Average Difference: -0.064 +/- 0.502 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.471 0.493 RESID 2 (A): HA 4.612 4.612 4.568 0.044 RESID 2 (A): CA 52.292 52.292 51.720 0.572 RESID 2 (A): H 8.065 8.065 7.948 0.117 RESID 3 (D): N 119.188 119.188 123.046 -3.858 RESID 3 (D): HA 4.610 4.610 4.832 -0.222 RESID 3 (D): CA 53.882 53.882 53.973 -0.091 RESID 3 (D): CB 40.810 40.810 41.966 -1.156 RESID 3 (D): H 8.203 8.203 8.617 -0.414 RESID 4 (D): N 121.607 121.607 122.778 -1.171 RESID 4 (D): HA 4.372 4.372 5.038 -0.666 RESID 4 (D): CA 51.761 51.761 51.434 0.327 RESID 4 (D): CB 40.910 40.910 41.799 -0.889 RESID 4 (D): H 7.954 7.954 8.291 -0.337 RESID 5 (P): HA 4.252 4.252 4.434 -0.182 RESID 5 (P): CA 63.368 63.368 64.267 -0.899 RESID 5 (P): CB 31.859 31.859 32.208 -0.349 RESID 6 (S): N 115.864 115.864 114.697 1.167 RESID 6 (S): HA 4.252 4.252 4.421 -0.169 RESID 6 (S): CA 58.870 58.870 58.893 -0.023 RESID 6 (S): CB 63.368 63.368 62.446 0.922 RESID 6 (S): H 8.310 8.310 8.332 -0.022 RESID 7 (A): N 125.955 125.955 124.725 1.230 RESID 7 (A): HA 3.999 3.999 4.082 -0.083 RESID 7 (A): CA 53.309 53.309 54.079 -0.770 RESID 7 (A): CB 18.551 18.551 18.197 0.354 RESID 7 (A): H 7.854 7.854 7.610 0.244 RESID 8 (A): N 122.354 122.354 121.409 0.945 RESID 8 (A): HA 3.797 3.797 4.026 -0.229 RESID 8 (A): CA 53.595 53.595 54.953 -1.358 RESID 8 (A): CB 18.452 18.452 18.392 0.060 RESID 8 (A): H 7.910 7.910 7.758 0.152 RESID 9 (D): N 119.431 119.431 117.972 1.459 RESID 9 (D): HA 4.319 4.319 4.433 -0.114 RESID 9 (D): CA 55.143 55.143 57.181 -2.038 RESID 9 (D): CB 40.623 40.623 40.566 0.057 RESID 9 (D): H 7.970 7.970 7.977 -0.007 RESID 10 (R): N 122.263 122.263 120.709 1.554 RESID 10 (R): HA 3.836 3.836 4.297 -0.461 RESID 10 (R): CA 57.781 57.781 59.152 -1.371 RESID 10 (R): CB 29.881 29.881 30.632 -0.751 RESID 10 (R): H 8.036 8.036 8.113 -0.077 RESID 11 (N): N 118.325 118.325 117.753 0.572 RESID 11 (N): HA 4.303 4.303 4.442 -0.139 RESID 11 (N): CA 55.143 55.143 55.958 -0.815 RESID 11 (N): CB 37.802 37.802 38.351 -0.549 RESID 11 (N): H 8.077 8.077 7.695 0.382 RESID 12 (V): N 122.103 122.103 120.899 1.204 RESID 12 (V): HA 3.615 3.615 2.639 0.976 RESID 12 (V): CA 65.621 65.621 66.169 -0.548 RESID 12 (V): CB 31.486 31.486 31.151 0.335 RESID 12 (V): H 7.741 7.741 7.760 -0.019 RESID 13 (E): N 120.785 120.785 119.431 1.354 RESID 13 (E): HA 3.234 3.234 3.948 -0.714 RESID 13 (E): CA 65.061 65.061 59.299 5.762 RESID 13 (E): CB 29.768 29.768 28.978 0.790 RESID 13 (E): H 7.751 7.751 7.659 0.092 RESID 14 (I): N 120.199 120.199 120.241 -0.042 RESID 14 (I): HA 3.788 3.788 3.386 0.402 RESID 14 (I): CA 58.182 58.182 63.490 -5.308 RESID 14 (I): CB 34.994 34.994 36.313 -1.319 RESID 14 (I): H 7.650 7.650 7.141 0.509 RESID 15 (W): N 120.828 120.828 117.594 3.234 RESID 15 (W): HA 4.053 4.053 4.608 -0.555 RESID 15 (W): CA 60.590 60.590 57.442 3.148 RESID 15 (W): CB 28.444 28.444 28.695 -0.251 RESID 15 (W): H 7.759 7.759 7.115 0.644 RESID 16 (K): N 119.063 119.063 122.281 -3.218 RESID 16 (K): HA 3.490 3.490 4.221 -0.731 RESID 16 (K): CA 59.969 59.969 57.895 2.074 RESID 16 (K): CB 32.178 32.178 32.092 0.086 RESID 16 (K): H 7.963 7.963 7.702 0.261 RESID 17 (I): N 120.609 120.609 119.591 1.018 RESID 17 (I): HA 3.611 3.611 3.826 -0.215 RESID 17 (I): CA 63.456 63.456 64.617 -1.161 RESID 17 (I): CB 36.298 36.298 37.532 -1.234 RESID 17 (I): H 7.630 7.630 8.504 -0.874 RESID 18 (K): N 121.687 121.687 118.596 3.091 RESID 18 (K): HA 3.583 3.583 4.024 -0.441 RESID 18 (K): CA 60.930 60.930 59.636 1.294 RESID 18 (K): CB 32.082 32.082 31.718 0.364 RESID 18 (K): H 8.297 8.297 7.728 0.569 RESID 19 (K): N 119.253 119.253 118.956 0.297 RESID 19 (K): HA 3.617 3.617 4.085 -0.468 RESID 19 (K): CA 58.985 58.985 58.418 0.567 RESID 19 (K): CB 31.859 31.859 32.120 -0.261 RESID 19 (K): H 7.685 7.685 7.518 0.167 RESID 20 (L): N 123.001 123.001 123.381 -0.380 RESID 20 (L): HA 3.825 3.825 3.923 -0.098 RESID 20 (L): CA 57.781 57.781 58.057 -0.276 RESID 20 (L): CB 41.411 41.411 42.245 -0.834 RESID 20 (L): H 7.509 7.509 7.894 -0.385 RESID 21 (I): N 119.392 119.392 118.297 1.095 RESID 21 (I): HA 3.070 3.070 3.714 -0.644 RESID 21 (I): CA 66.495 66.495 63.697 2.799 RESID 21 (I): CB 38.203 38.203 36.990 1.213 RESID 21 (I): H 8.474 8.474 7.838 0.636 RESID 22 (K): N 117.524 117.524 117.948 -0.424 RESID 22 (K): HA 3.806 3.806 4.108 -0.302 RESID 22 (K): CA 58.813 58.813 58.242 0.571 RESID 22 (K): CB 31.887 31.887 32.190 -0.303 RESID 22 (K): H 7.300 7.300 7.650 -0.350 RESID 23 (S): N 114.880 114.880 113.826 1.054 RESID 23 (S): HA 4.008 4.008 4.392 -0.384 RESID 23 (S): CA 61.106 61.106 60.284 0.822 RESID 23 (S): CB 62.587 62.587 64.393 -1.806 RESID 23 (S): H 7.653 7.653 7.707 -0.054 RESID 24 (L): N 121.607 121.607 122.555 -0.948 RESID 24 (L): HA 3.872 3.872 3.453 0.419 RESID 24 (L): CA 56.863 56.863 57.651 -0.788 RESID 24 (L): CB 41.289 41.289 41.200 0.089 RESID 24 (L): H 8.158 8.158 8.594 -0.436 RESID 25 (E): N 119.392 119.392 117.716 1.676 RESID 25 (E): HA 3.881 3.881 4.151 -0.270 RESID 25 (E): CA 58.583 58.583 58.673 -0.090 RESID 25 (E): CB 29.180 29.180 29.313 -0.133 RESID 25 (E): H 8.344 8.344 7.779 0.565 RESID 26 (A): N 119.228 119.228 120.095 -0.867 RESID 26 (A): HA 4.117 4.117 4.358 -0.241 RESID 26 (A): CA 51.990 51.990 51.933 0.057 RESID 26 (A): CB 18.953 18.953 19.645 -0.692 RESID 26 (A): H 7.154 7.154 7.400 -0.246 RESID 27 (A): N 121.417 121.417 122.864 -1.447 RESID 27 (A): HA 4.070 4.070 4.244 -0.174 RESID 27 (A): CA 52.468 52.468 53.190 -0.722 RESID 27 (A): CB 19.303 19.303 19.068 0.235 RESID 27 (A): H 6.833 6.833 7.479 -0.646 RESID 28 (R): N 123.986 123.986 121.704 2.282 RESID 28 (R): HA 4.496 4.496 4.494 0.002 RESID 28 (R): CA 54.169 54.169 55.076 -0.907 RESID 28 (R): CB 32.961 32.961 32.767 0.194 RESID 28 (R): H 8.679 8.679 8.091 0.588 RESID 29 (G): N 109.466 109.466 107.436 2.030 RESID 29 (G): CA 44.389 44.389 44.792 -0.403 RESID 29 (G): H 8.091 8.091 8.305 -0.214 RESID 30 (N): N 120.048 120.048 116.451 3.597 RESID 30 (N): HA 4.655 4.655 4.668 -0.013 RESID 30 (N): CA 51.629 51.629 52.923 -1.294 RESID 30 (N): CB 37.802 37.802 39.038 -1.236 RESID 30 (N): H 8.419 8.419 8.387 0.032 RESID 31 (G): N 110.450 110.450 106.007 4.443 RESID 31 (G): CA 44.686 44.686 45.402 -0.716 RESID 31 (G): H 8.071 8.071 8.577 -0.506 RESID 32 (T): N 112.929 112.929 115.859 -2.930 RESID 32 (T): HA 4.993 4.993 4.566 0.427 RESID 32 (T): CA 59.598 59.598 60.261 -0.663 RESID 32 (T): H 7.747 7.747 7.725 0.022 RESID 33 (S): N 115.208 115.208 116.197 -0.989 RESID 33 (S): HA 4.335 4.335 4.709 -0.374 RESID 33 (S): CA 58.067 58.067 57.351 0.716 RESID 33 (S): CB 64.572 64.572 64.416 0.156 RESID 33 (S): H 7.701 7.701 8.491 -0.790 RESID 34 (M): N 120.869 120.869 122.210 -1.341 RESID 34 (M): HA 4.666 4.666 4.807 -0.141 RESID 34 (M): CA 54.799 54.799 53.340 1.459 RESID 34 (M): CB 34.700 34.700 33.730 0.971 RESID 34 (M): H 8.679 8.679 8.321 0.358 RESID 35 (I): N 126.806 126.806 119.919 6.887 RESID 35 (I): HA 5.170 5.170 3.233 1.937 RESID 35 (I): CA 59.902 59.902 60.088 -0.186 RESID 35 (I): CB 39.673 39.673 41.023 -1.350 RESID 35 (I): H 9.562 9.562 8.054 1.508 RESID 36 (S): N 122.217 122.217 121.675 0.542 RESID 36 (S): HA 4.968 4.968 5.196 -0.228 RESID 36 (S): CA 56.602 56.602 57.355 -0.753 RESID 36 (S): CB 64.572 64.572 64.241 0.331 RESID 36 (S): H 8.422 8.422 8.127 0.295 RESID 37 (L): N 128.938 128.938 124.083 4.855 RESID 37 (L): HA 4.981 4.981 4.895 0.086 RESID 37 (L): CA 53.481 53.481 53.468 0.013 RESID 37 (L): CB 45.376 45.376 45.676 -0.300 RESID 37 (L): H 8.916 8.916 7.706 1.210 RESID 38 (I): N 128.296 128.296 115.361 12.935 RESID 38 (I): HA 4.972 4.972 4.948 0.024 RESID 38 (I): CA 59.845 59.845 59.560 0.285 RESID 38 (I): CB 39.005 39.005 41.027 -2.022 RESID 38 (I): H 8.740 8.740 8.409 0.331 RESID 39 (I): N 125.429 125.429 123.481 1.948 RESID 39 (I): HA 4.399 4.399 4.616 -0.217 RESID 39 (I): CA 57.723 57.723 58.541 -0.818 RESID 39 (I): CB 40.661 40.661 38.341 2.320 RESID 39 (I): H 8.960 8.960 8.333 0.627 RESID 40 (P): HA 4.407 4.407 4.806 -0.399 RESID 40 (P): CA 67.182 67.182 61.536 5.646 RESID 40 (P): CB 31.372 31.372 31.099 0.273 RESID 41 (P): HA 3.821 3.821 4.521 -0.700 RESID 41 (P): CA 67.815 67.815 64.432 3.383 RESID 41 (P): CB 32.177 32.177 31.776 0.400 RESID 42 (K): N 113.683 113.683 117.602 -3.919 RESID 42 (K): HA 3.956 3.956 4.437 -0.481 RESID 42 (K): CA 56.806 56.806 55.742 1.064 RESID 42 (K): CB 30.182 30.182 31.971 -1.788 RESID 42 (K): H 8.004 8.004 8.370 -0.366 RESID 43 (D): N 121.628 121.628 118.374 3.254 RESID 43 (D): HA 4.435 4.435 4.832 -0.397 RESID 43 (D): CA 52.506 52.506 52.860 -0.354 RESID 43 (D): CB 42.215 42.215 43.819 -1.604 RESID 43 (D): H 7.290 7.290 7.449 -0.159 RESID 44 (Q): N 117.587 117.587 118.806 -1.219 RESID 44 (Q): HA 4.537 4.537 4.594 -0.057 RESID 44 (Q): CA 53.939 53.939 54.508 -0.569 RESID 44 (Q): CB 31.544 31.544 31.841 -0.297 RESID 44 (Q): H 9.610 9.610 8.424 1.186 RESID 45 (I): N 126.939 126.939 123.473 3.466 RESID 45 (I): HA 3.301 3.301 3.639 -0.338 RESID 45 (I): CA 63.284 63.284 64.043 -0.759 RESID 45 (I): CB 35.633 35.633 37.927 -2.294 RESID 45 (I): H 8.806 8.806 8.873 -0.067 RESID 46 (S): N 113.239 113.239 114.904 -1.665 RESID 46 (S): HA 3.931 3.931 4.189 -0.258 RESID 46 (S): CA 60.762 60.762 61.461 -0.699 RESID 46 (S): CB 61.464 61.464 62.874 -1.410 RESID 46 (S): H 8.476 8.476 8.272 0.204 RESID 47 (R): N 124.530 124.530 122.662 1.868 RESID 47 (R): HA 3.791 3.791 4.021 -0.230 RESID 47 (R): CA 58.927 58.927 59.018 -0.091 RESID 47 (R): CB 30.583 30.583 29.505 1.078 RESID 47 (R): H 6.731 6.731 7.441 -0.710 RESID 48 (V): N 121.935 121.935 118.893 3.042 RESID 48 (V): HA 3.147 3.147 3.731 -0.584 RESID 48 (V): CA 66.208 66.208 66.643 -0.435 RESID 48 (V): CB 31.468 31.468 31.376 0.092 RESID 48 (V): H 7.257 7.257 7.664 -0.407 RESID 49 (A): N 122.345 122.345 120.723 1.622 RESID 49 (A): HA 3.882 3.882 4.067 -0.185 RESID 49 (A): CA 55.143 55.143 55.073 0.070 RESID 49 (A): CB 17.650 17.650 18.235 -0.585 RESID 49 (A): H 8.864 8.864 7.764 1.100 RESID 50 (K): N 120.376 120.376 119.630 0.746 RESID 50 (K): HA 3.903 3.903 4.122 -0.219 RESID 50 (K): CA 58.927 58.927 58.785 0.142 RESID 50 (K): CB 31.586 31.586 32.366 -0.780 RESID 50 (K): H 7.380 7.380 7.902 -0.522 RESID 51 (M): N 121.641 121.641 117.894 3.747 RESID 51 (M): HA 3.935 3.935 4.162 -0.227 RESID 51 (M): CA 58.927 58.927 58.556 0.371 RESID 51 (M): CB 30.734 30.734 32.051 -1.317 RESID 51 (M): H 7.508 7.508 7.705 -0.197 RESID 52 (L): N 120.125 120.125 120.241 -0.116 RESID 52 (L): HA 3.657 3.657 4.195 -0.538 RESID 52 (L): CA 57.437 57.437 57.036 0.401 RESID 52 (L): CB 41.554 41.554 41.817 -0.263 RESID 52 (L): H 8.203 8.203 7.793 0.410 RESID 53 (A): N 123.639 123.639 122.083 1.556 RESID 53 (A): HA 3.945 3.945 3.855 0.090 RESID 53 (A): CA 54.799 54.799 55.423 -0.624 RESID 53 (A): CB 17.249 17.249 17.838 -0.589 RESID 53 (A): H 7.775 7.775 7.659 0.116 RESID 54 (D): N 123.165 123.165 118.114 5.051 RESID 54 (D): HA 4.329 4.329 4.383 -0.054 RESID 54 (D): CA 57.207 57.207 56.972 0.235 RESID 54 (D): CB 39.105 39.105 40.659 -1.554 RESID 54 (D): H 8.156 8.156 7.672 0.484 RESID 55 (E): N 122.017 122.017 119.482 2.535 RESID 55 (E): HA 3.876 3.876 4.039 -0.163 RESID 55 (E): CA 58.583 58.583 59.057 -0.474 RESID 55 (E): CB 29.019 29.019 29.462 -0.443 RESID 55 (E): H 8.221 8.221 7.605 0.616 RESID 56 (F): N 123.334 123.334 121.345 1.989 RESID 56 (F): HA 4.681 4.681 4.225 0.456 RESID 56 (F): CA 61.515 61.515 61.337 0.178 RESID 56 (F): CB 39.212 39.212 38.825 0.387 RESID 56 (F): H 8.711 8.711 8.160 0.551 RESID 57 (G): N 107.156 107.156 105.940 1.216 RESID 57 (G): CA 47.483 47.483 47.298 0.185 RESID 57 (G): H 7.985 7.985 8.013 -0.028 RESID 58 (T): N 118.940 118.940 116.824 2.116 RESID 58 (T): HA 4.062 4.062 4.179 -0.117 RESID 58 (T): CA 65.406 65.406 65.362 0.044 RESID 58 (T): CB 68.408 68.408 68.984 -0.576 RESID 58 (T): H 7.992 7.992 7.738 0.254 RESID 59 (A): N 126.365 126.365 124.899 1.466 RESID 59 (A): HA 3.928 3.928 4.084 -0.156 RESID 59 (A): CA 53.939 53.939 54.451 -0.512 RESID 59 (A): CB 18.151 18.151 17.820 0.331 RESID 59 (A): H 8.351 8.351 7.892 0.459 RESID 60 (S): N 112.435 112.435 112.317 0.118 RESID 60 (S): HA 4.632 4.632 4.127 0.505 RESID 60 (S): CA 61.220 61.220 59.653 1.567 RESID 60 (S): CB 62.686 62.686 62.943 -0.257 RESID 60 (S): H 7.459 7.459 7.856 -0.397 RESID 61 (N): N 116.971 116.971 118.868 -1.897 RESID 61 (N): HA 4.513 4.513 4.636 -0.123 RESID 61 (N): CA 53.022 53.022 53.595 -0.573 RESID 61 (N): CB 39.005 39.005 39.060 -0.055 RESID 61 (N): H 7.372 7.372 7.430 -0.058 RESID 62 (I): N 123.980 123.980 122.020 1.960 RESID 62 (I): HA 3.636 3.636 3.842 -0.206 RESID 62 (I): CA 63.428 63.428 62.216 1.212 RESID 62 (I): CB 38.430 38.430 38.960 -0.530 RESID 62 (I): H 7.461 7.461 7.346 0.115 RESID 63 (K): N 128.982 128.982 125.516 3.466 RESID 63 (K): HA 3.797 3.797 4.091 -0.294 RESID 63 (K): CA 58.698 58.698 58.276 0.422 RESID 63 (K): CB 32.706 32.706 32.467 0.239 RESID 63 (K): H 8.417 8.417 8.384 0.033 RESID 64 (S): N 114.306 114.306 118.067 -3.761 RESID 64 (S): HA 4.616 4.616 4.577 0.039 RESID 64 (S): CA 56.749 56.749 57.257 -0.508 RESID 64 (S): CB 62.962 62.962 62.851 0.111 RESID 64 (S): H 7.599 7.599 7.991 -0.392 RESID 65 (R): N 132.125 132.125 128.084 4.041 RESID 65 (R): HA 4.306 4.306 3.875 0.431 RESID 65 (R): CA 59.902 59.902 59.925 -0.023 RESID 65 (R): CB 33.098 33.098 29.986 3.112 RESID 65 (R): H 8.689 8.689 8.637 0.052 RESID 66 (V): N 116.947 116.947 118.416 -1.469 RESID 66 (V): HA 3.551 3.551 3.500 0.051 RESID 66 (V): CA 65.463 65.463 67.180 -1.717 RESID 66 (V): CB 31.586 31.586 31.612 -0.026 RESID 66 (V): H 7.946 7.946 8.202 -0.256 RESID 67 (N): N 119.499 119.499 117.077 2.422 RESID 67 (N): HA 4.412 4.412 4.333 0.079 RESID 67 (N): CA 55.373 55.373 56.219 -0.846 RESID 67 (N): CB 38.036 38.036 38.214 -0.178 RESID 67 (N): H 7.386 7.386 7.710 -0.324 RESID 68 (R): N 122.132 122.132 121.893 0.239 RESID 68 (R): HA 3.594 3.594 3.933 -0.339 RESID 68 (R): CA 59.798 59.798 59.476 0.322 RESID 68 (R): CB 30.559 30.559 30.035 0.524 RESID 68 (R): H 8.566 8.566 7.687 0.879 RESID 69 (L): N 116.564 116.564 117.868 -1.304 RESID 69 (L): HA 3.783 3.783 4.204 -0.421 RESID 69 (L): CA 57.895 57.895 57.173 0.722 RESID 69 (L): CB 40.609 40.609 40.911 -0.302 RESID 69 (L): H 8.167 8.167 8.602 -0.435 RESID 70 (S): N 116.805 116.805 113.817 2.988 RESID 70 (S): HA 4.132 4.132 4.262 -0.130 RESID 70 (S): CA 61.450 61.450 61.235 0.215 RESID 70 (S): CB 62.635 62.635 63.240 -0.605 RESID 70 (S): H 7.589 7.589 7.665 -0.076 RESID 71 (V): N 124.991 124.991 123.496 1.495 RESID 71 (V): HA 3.483 3.483 3.932 -0.449 RESID 71 (V): CA 66.839 66.839 64.689 2.150 RESID 71 (V): CB 31.649 31.649 31.580 0.069 RESID 71 (V): H 7.934 7.934 8.291 -0.357 RESID 72 (L): N 118.680 118.680 119.721 -1.041 RESID 72 (L): HA 3.721 3.721 4.068 -0.347 RESID 72 (L): CA 58.239 58.239 57.840 0.399 RESID 72 (L): CB 40.298 40.298 40.921 -0.623 RESID 72 (L): H 8.354 8.354 8.838 -0.484 RESID 73 (G): N 106.674 106.674 106.060 0.614 RESID 73 (G): CA 46.945 46.945 47.224 -0.279 RESID 73 (G): H 8.052 8.052 7.865 0.187 RESID 74 (A): N 127.313 127.313 124.927 2.386 RESID 74 (A): HA 4.153 4.153 4.148 0.005 RESID 74 (A): CA 55.373 55.373 54.147 1.226 RESID 74 (A): CB 17.806 17.806 18.585 -0.779 RESID 74 (A): H 7.784 7.784 7.408 0.376 RESID 75 (I): N 119.310 119.310 119.160 0.150 RESID 75 (I): HA 3.362 3.362 3.613 -0.251 RESID 75 (I): CA 66.610 66.610 65.684 0.926 RESID 75 (I): CB 38.424 38.424 38.108 0.316 RESID 75 (I): H 8.638 8.638 7.965 0.673 RESID 76 (T): N 116.205 116.205 112.499 3.706 RESID 76 (T): HA 4.227 4.227 3.850 0.377 RESID 76 (T): CA 66.782 66.782 67.026 -0.244 RESID 76 (T): CB 68.478 68.478 68.462 0.016 RESID 76 (T): H 8.317 8.317 8.226 0.091 RESID 77 (S): N 118.405 118.405 115.858 2.547 RESID 77 (S): HA 4.173 4.173 4.259 -0.086 RESID 77 (S): CA 62.482 62.482 60.913 1.569 RESID 77 (S): CB 63.484 63.484 63.100 0.384 RESID 77 (S): H 7.843 7.843 7.670 0.173 RESID 78 (V): N 124.171 124.171 122.118 2.053 RESID 78 (V): HA 3.573 3.573 3.806 -0.233 RESID 78 (V): CA 66.724 66.724 66.017 0.707 RESID 78 (V): CB 30.984 30.984 31.740 -0.756 RESID 78 (V): H 8.153 8.153 7.754 0.399 RESID 79 (Q): N 120.008 120.008 118.695 1.313 RESID 79 (Q): HA 3.929 3.929 3.861 0.068 RESID 79 (Q): CA 59.386 59.386 59.541 -0.155 RESID 79 (Q): CB 28.779 28.779 28.314 0.465 RESID 79 (Q): H 8.688 8.688 8.772 -0.084 RESID 80 (Q): N 116.870 116.870 118.365 -1.495 RESID 80 (Q): HA 3.775 3.775 4.017 -0.242 RESID 80 (Q): CA 58.526 58.526 59.393 -0.867 RESID 80 (Q): CB 27.977 27.977 28.359 -0.382 RESID 80 (Q): H 7.850 7.850 7.786 0.064 RESID 81 (R): N 119.074 119.074 119.143 -0.069 RESID 81 (R): HA 3.992 3.992 4.100 -0.108 RESID 81 (R): CA 56.634 56.634 58.810 -2.176 RESID 81 (R): CB 28.322 28.322 29.694 -1.372 RESID 81 (R): H 7.520 7.520 7.620 -0.100 RESID 82 (L): N 117.238 117.238 117.711 -0.473 RESID 82 (L): HA 3.891 3.891 4.359 -0.468 RESID 82 (L): CA 57.437 57.437 57.870 -0.433 RESID 82 (L): CB 40.810 40.810 41.272 -0.462 RESID 82 (L): H 8.189 8.189 7.861 0.328 RESID 83 (K): N 114.899 114.899 118.683 -3.784 RESID 83 (K): HA 3.945 3.945 4.112 -0.167 RESID 83 (K): CA 57.666 57.666 58.758 -1.093 RESID 83 (K): CB 31.987 31.987 31.896 0.091 RESID 83 (K): H 7.064 7.064 7.763 -0.699 RESID 84 (L): N 117.840 117.840 119.354 -1.514 RESID 84 (L): HA 3.873 3.873 4.067 -0.194 RESID 84 (L): CA 55.315 55.315 56.897 -1.582 RESID 84 (L): CB 40.929 40.929 41.020 -0.091 RESID 84 (L): H 7.271 7.271 7.591 -0.320 RESID 85 (Y): N 119.720 119.720 117.431 2.289 RESID 85 (Y): HA 4.255 4.255 4.372 -0.117 RESID 85 (Y): CA 58.067 58.067 59.130 -1.063 RESID 85 (Y): CB 39.068 39.068 38.624 0.444 RESID 85 (Y): H 7.633 7.633 7.354 0.279 RESID 86 (N): N 119.638 119.638 114.246 5.392 RESID 86 (N): HA 4.474 4.474 4.397 0.077 RESID 86 (N): CA 53.882 53.882 54.438 -0.556 RESID 86 (N): CB 38.742 38.742 38.229 0.513 RESID 86 (N): H 8.622 8.622 8.590 0.032 RESID 87 (K): N 116.321 116.321 117.897 -1.576 RESID 87 (K): HA 4.498 4.498 4.529 -0.031 RESID 87 (K): CA 54.169 54.169 54.464 -0.295 RESID 87 (K): CB 34.673 34.673 35.738 -1.065 RESID 87 (K): H 7.631 7.631 7.889 -0.258 RESID 88 (V): N 125.141 125.141 119.103 6.038 RESID 88 (V): HA 3.622 3.622 4.517 -0.895 RESID 88 (V): CA 61.966 61.966 58.865 3.101 RESID 88 (V): CB 32.288 32.288 31.061 1.227 RESID 88 (V): H 8.357 8.357 8.391 -0.034 RESID 89 (P): HA 4.253 4.253 4.686 -0.433 RESID 89 (P): CA 63.340 63.340 61.409 1.931 RESID 89 (P): CB 31.554 31.554 30.844 0.710 RESID 90 (P): HA 4.500 4.500 4.253 0.247 RESID 90 (P): CA 65.979 65.979 65.441 0.538 RESID 90 (P): CB 32.188 32.188 32.025 0.163 RESID 91 (N): N 112.735 112.735 116.343 -3.608 RESID 91 (N): HA 4.655 4.655 4.418 0.237 RESID 91 (N): CA 51.875 51.875 53.861 -1.986 RESID 91 (N): CB 37.443 37.443 38.572 -1.129 RESID 91 (N): H 9.163 9.163 8.557 0.606 RESID 92 (G): N 108.893 108.893 105.199 3.694 RESID 92 (G): CA 43.441 43.441 44.584 -1.143 RESID 92 (G): H 7.898 7.898 7.119 0.779 RESID 93 (L): N 117.751 117.751 126.663 -8.912 RESID 93 (L): HA 4.324 4.324 4.205 0.119 RESID 93 (L): CA 53.767 53.767 54.287 -0.520 RESID 93 (L): CB 47.527 47.527 42.162 5.365 RESID 93 (L): H 8.508 8.508 7.618 0.890 RESID 94 (V): N 126.296 126.296 127.910 -1.614 RESID 94 (V): HA 4.350 4.350 4.792 -0.442 RESID 94 (V): CA 60.475 60.475 61.131 -0.656 RESID 94 (V): CB 32.168 32.168 32.771 -0.603 RESID 94 (V): H 8.168 8.168 7.883 0.285 RESID 95 (V): N 125.531 125.531 118.347 7.184 RESID 95 (V): HA 4.140 4.140 4.944 -0.804 RESID 95 (V): CA 60.303 60.303 60.209 0.094 RESID 95 (V): CB 35.195 35.195 34.221 0.974 RESID 95 (V): H 8.744 8.744 8.383 0.361 RESID 96 (Y): N 123.577 123.577 124.407 -0.830 RESID 96 (Y): HA 5.332 5.332 5.677 -0.345 RESID 96 (Y): CA 56.577 56.577 55.729 0.848 RESID 96 (Y): CB 40.620 40.620 40.724 -0.104 RESID 96 (Y): H 8.698 8.698 9.278 -0.580 RESID 97 (C): N 120.144 120.144 124.015 -3.871 RESID 97 (C): HA 5.548 5.548 5.859 -0.311 RESID 97 (C): CA 56.577 56.577 57.378 -0.801 RESID 97 (C): CB 31.786 31.786 30.280 1.506 RESID 97 (C): H 8.796 8.796 8.229 0.567 RESID 98 (G): N 112.534 112.534 115.378 -2.844 RESID 98 (G): CA 45.798 45.798 45.365 0.433 RESID 98 (G): H 8.776 8.776 8.503 0.273 RESID 99 (T): N 119.083 119.083 116.515 2.568 RESID 99 (T): HA 4.821 4.821 5.353 -0.532 RESID 99 (T): CA 62.294 62.294 61.849 0.445 RESID 99 (T): CB 69.781 69.781 70.533 -0.752 RESID 99 (T): H 8.168 8.168 8.380 -0.212 RESID 100 (I): N 122.250 122.250 123.260 -1.010 RESID 100 (I): HA 4.577 4.577 4.719 -0.142 RESID 100 (I): CA 58.583 58.583 58.652 -0.069 RESID 100 (I): CB 40.509 40.509 40.091 0.418 RESID 100 (I): H 8.838 8.838 8.584 0.254 RESID 101 (V): N 120.622 120.622 125.276 -4.654 RESID 101 (V): HA 4.650 4.650 4.822 -0.172 RESID 101 (V): CA 60.590 60.590 60.658 -0.068 RESID 101 (V): CB 32.889 32.889 34.564 -1.675 RESID 101 (V): H 8.310 8.310 8.513 -0.203 RESID 102 (T): N 118.661 118.661 117.956 0.705 RESID 102 (T): HA 4.658 4.658 4.632 0.026 RESID 102 (T): CA 60.590 60.590 60.145 0.445 RESID 102 (T): CB 71.189 71.189 70.896 0.293 RESID 102 (T): H 8.867 8.867 8.165 0.702 RESID 103 (E): N 121.906 121.906 120.863 1.043 RESID 103 (E): HA 3.918 3.918 3.967 -0.049 RESID 103 (E): CA 58.927 58.927 59.051 -0.124 RESID 103 (E): CB 28.930 28.930 28.998 -0.068 RESID 103 (E): H 9.243 9.243 8.848 0.395 RESID 104 (E): N 116.013 116.013 120.171 -4.158 RESID 104 (E): HA 4.174 4.174 4.141 0.033 RESID 104 (E): CA 56.233 56.233 56.069 0.164 RESID 104 (E): CB 29.467 29.467 29.608 -0.141 RESID 104 (E): H 7.716 7.716 7.738 -0.022 RESID 105 (G): N 109.001 109.001 107.980 1.021 RESID 105 (G): CA 44.705 44.705 45.148 -0.443 RESID 105 (G): H 8.045 8.045 8.146 -0.101 RESID 106 (K): N 119.559 119.559 119.372 0.187 RESID 106 (K): HA 4.331 4.331 4.657 -0.326 RESID 106 (K): CA 54.455 54.455 54.448 0.007 RESID 106 (K): CB 33.422 33.422 33.885 -0.463 RESID 106 (K): H 6.924 6.924 7.567 -0.643 RESID 107 (E): N 121.771 121.771 124.120 -2.349 RESID 107 (E): HA 4.954 4.954 4.206 0.748 RESID 107 (E): CA 55.602 55.602 56.838 -1.236 RESID 107 (E): CB 31.285 31.285 30.598 0.687 RESID 107 (E): H 8.371 8.371 8.732 -0.361 RESID 108 (K): N 125.216 125.216 123.587 1.629 RESID 108 (K): HA 4.440 4.440 4.474 -0.034 RESID 108 (K): CA 55.086 55.086 55.192 -0.106 RESID 108 (K): CB 35.915 35.915 34.819 1.096 RESID 108 (K): H 8.946 8.946 8.286 0.660 RESID 109 (K): N 125.136 125.136 129.486 -4.350 RESID 109 (K): HA 4.636 4.636 4.585 0.051 RESID 109 (K): CA 55.774 55.774 56.026 -0.252 RESID 109 (K): CB 32.800 32.800 32.616 0.184 RESID 109 (K): H 8.548 8.548 8.611 -0.063 RESID 110 (V): N 125.626 125.626 126.909 -1.283 RESID 110 (V): HA 4.076 4.076 4.110 -0.034 RESID 110 (V): CA 61.564 61.564 61.632 -0.068 RESID 110 (V): CB 33.892 33.892 32.987 0.905 RESID 110 (V): H 8.850 8.850 8.573 0.277 RESID 111 (N): N 126.837 126.837 127.692 -0.855 RESID 111 (N): HA 5.288 5.288 5.514 -0.226 RESID 111 (N): CA 53.309 53.309 52.340 0.969 RESID 111 (N): CB 40.469 40.469 40.756 -0.287 RESID 111 (N): H 8.711 8.711 8.559 0.152 RESID 112 (I): N 125.729 125.729 123.955 1.774 RESID 112 (I): HA 4.384 4.384 4.516 -0.132 RESID 112 (I): CA 60.189 60.189 60.990 -0.801 RESID 112 (I): CB 41.852 41.852 42.058 -0.206 RESID 112 (I): H 8.931 8.931 8.837 0.094 RESID 113 (D): N 122.734 122.734 123.766 -1.032 RESID 113 (D): HA 5.790 5.790 5.982 -0.192 RESID 113 (D): CA 52.205 52.205 53.381 -1.176 RESID 113 (D): CB 43.521 43.521 43.666 -0.145 RESID 113 (D): H 8.116 8.116 8.430 -0.314 RESID 114 (F): N 116.385 116.385 118.015 -1.630 RESID 114 (F): HA 4.703 4.703 4.858 -0.155 RESID 114 (F): CA 56.462 56.462 56.491 -0.029 RESID 114 (F): CB 39.707 39.707 41.018 -1.311 RESID 114 (F): H 8.613 8.613 8.172 0.441 RESID 115 (E): N 124.642 124.642 120.210 4.432 RESID 115 (E): HA 4.793 4.793 4.593 0.200 RESID 115 (E): CA 51.703 51.703 52.965 -1.262 RESID 115 (E): CB 31.125 31.125 29.749 1.376 RESID 115 (E): H 8.591 8.591 8.307 0.284 RESID 116 (P): HA 4.583 4.583 4.260 0.323 RESID 116 (P): CA 62.351 62.351 62.582 -0.231 RESID 116 (P): CB 30.962 30.962 32.245 -1.283 RESID 117 (F): N 116.676 116.676 112.391 4.285 RESID 117 (F): HA 4.194 4.194 4.670 -0.476 RESID 117 (F): CA 58.639 58.639 57.738 0.901 RESID 117 (F): CB 38.752 38.752 40.342 -1.590 RESID 117 (F): H 7.842 7.842 8.210 -0.368 RESID 118 (K): N 118.589 118.589 119.264 -0.675 RESID 118 (K): HA 4.183 4.183 4.397 -0.214 RESID 118 (K): CA 52.334 52.334 52.400 -0.066 RESID 118 (K): CB 34.193 34.193 32.203 1.990 RESID 118 (K): H 6.889 6.889 7.174 -0.285 RESID 119 (P): HA 4.523 4.523 4.529 -0.006 RESID 119 (P): CA 62.616 62.616 62.287 0.329 RESID 119 (P): CB 32.172 32.172 32.352 -0.180 RESID 120 (I): N 121.968 121.968 123.678 -1.710 RESID 120 (I): HA 3.906 3.906 4.118 -0.212 RESID 120 (I): CA 60.418 60.418 58.834 1.585 RESID 120 (I): CB 38.805 38.805 37.478 1.327 RESID 120 (I): H 7.440 7.440 7.653 -0.213 RESID 121 (N): N 120.951 120.951 127.442 -6.491 RESID 121 (N): HA 4.632 4.632 4.368 0.264 RESID 121 (N): CA 53.882 53.882 55.175 -1.293 RESID 121 (N): CB 39.298 39.298 38.571 0.727 RESID 121 (N): H 8.112 8.112 8.771 -0.659 RESID 122 (Q): N 118.826 118.826 115.765 3.061 RESID 122 (Q): HA 4.412 4.412 4.473 -0.061 RESID 122 (Q): CA 54.398 54.398 54.904 -0.506 RESID 122 (Q): CB 31.486 31.486 31.263 0.223 RESID 122 (Q): H 7.009 7.009 7.750 -0.741 RESID 123 (F): N 122.795 122.795 118.640 4.155 RESID 123 (F): HA 4.714 4.714 4.466 0.248 RESID 123 (F): CA 57.207 57.207 57.982 -0.775 RESID 123 (F): CB 39.718 39.718 39.027 0.691 RESID 123 (F): H 8.335 8.335 8.802 -0.467 RESID 124 (M): N 126.990 126.990 126.705 0.285 RESID 124 (M): HA 3.984 3.984 4.453 -0.469 RESID 124 (M): CA 54.799 54.799 54.429 0.370 RESID 124 (M): CB 37.330 37.330 36.257 1.073 RESID 124 (M): H 7.992 7.992 8.484 -0.492 RESID 125 (Y): N 122.216 122.216 124.934 -2.718 RESID 125 (Y): HA 4.904 4.904 4.461 0.443 RESID 125 (Y): CA 56.749 56.749 57.237 -0.488 RESID 125 (Y): CB 41.153 41.153 40.339 0.814 RESID 125 (Y): H 7.552 7.552 8.129 -0.577 RESID 126 (F): N 124.584 124.584 118.767 5.817 RESID 126 (F): HA 4.075 4.075 4.710 -0.635 RESID 126 (F): CA 56.405 56.405 55.666 0.739 RESID 126 (F): CB 44.419 44.419 40.670 3.749 RESID 126 (F): H 8.271 8.271 6.475 1.796 RESID 127 (C): N 124.011 124.011 118.967 5.044 RESID 127 (C): HA 4.796 4.796 4.658 0.138 RESID 127 (C): CA 57.840 57.840 56.417 1.423 RESID 127 (C): CB 25.931 25.931 30.415 -4.484 RESID 127 (C): H 8.442 8.442 8.814 -0.372 RESID 128 (D): N 127.486 127.486 121.893 5.593 RESID 128 (D): HA 5.006 5.006 4.624 0.382 RESID 128 (D): CA 52.506 52.506 54.564 -2.058 RESID 128 (D): CB 44.396 44.396 41.655 2.741 RESID 128 (D): H 8.907 8.907 8.308 0.599 RESID 129 (N): N 119.092 119.092 114.705 4.387 RESID 129 (N): HA 4.664 4.664 4.320 0.344 RESID 129 (N): CA 52.735 52.735 54.125 -1.390 RESID 129 (N): CB 37.902 37.902 37.129 0.773 RESID 129 (N): H 9.136 9.136 8.869 0.267 RESID 130 (K): N 114.367 114.367 113.291 1.076 RESID 130 (K): HA 4.163 4.163 4.471 -0.308 RESID 130 (K): CA 54.226 54.226 55.136 -0.910 RESID 130 (K): CB 34.092 34.092 34.639 -0.547 RESID 130 (K): H 7.115 7.115 7.155 -0.040 RESID 131 (F): N 121.117 121.117 121.363 -0.246 RESID 131 (F): HA 4.515 4.515 4.573 -0.058 RESID 131 (F): CA 57.150 57.150 59.284 -2.134 RESID 131 (F): CB 39.089 39.089 40.366 -1.277 RESID 131 (F): H 9.291 9.291 8.880 0.411 RESID 132 (H): N 121.897 121.897 124.009 -2.112 RESID 132 (H): HA 4.383 4.383 4.883 -0.500 RESID 132 (H): CA 56.003 56.003 55.562 0.441 RESID 132 (H): CB 28.343 28.343 30.804 -2.461 RESID 132 (H): H 9.026 9.026 8.377 0.649 RESID 133 (T): N 117.915 117.915 117.877 0.038 RESID 133 (T): HA 4.612 4.612 4.690 -0.078 RESID 133 (T): CA 61.679 61.679 61.855 -0.176 RESID 133 (T): CB 73.856 73.856 70.905 2.951 RESID 133 (T): H 8.700 8.700 8.539 0.161 RESID 134 (E): N 129.072 129.072 127.463 1.609 RESID 134 (E): HA 3.979 3.979 4.248 -0.269 RESID 134 (E): CA 60.533 60.533 59.456 1.077 RESID 134 (E): CB 27.503 27.503 29.563 -2.060 RESID 134 (E): H 10.805 10.805 8.773 2.032 RESID 135 (A): N 122.099 122.099 122.453 -0.354 RESID 135 (A): HA 4.071 4.071 4.050 0.021 RESID 135 (A): CA 54.513 54.513 55.129 -0.616 RESID 135 (A): CB 18.761 18.761 17.778 0.983 RESID 135 (A): H 8.590 8.590 8.588 0.002 RESID 136 (L): N 116.720 116.720 117.939 -1.219 RESID 136 (L): HA 4.054 4.054 3.993 0.061 RESID 136 (L): CA 56.577 56.577 57.963 -1.386 RESID 136 (L): CB 41.311 41.311 41.536 -0.225 RESID 136 (L): H 7.471 7.471 7.815 -0.344 RESID 137 (T): N 117.177 117.177 112.619 4.558 RESID 137 (T): HA 4.005 4.005 3.993 0.012 RESID 137 (T): CA 66.610 66.610 65.136 1.474 RESID 137 (T): CB 67.980 67.980 68.678 -0.698 RESID 137 (T): H 8.044 8.044 7.610 0.434 RESID 138 (A): N 124.719 124.719 124.516 0.203 RESID 138 (A): HA 4.001 4.001 4.278 -0.277 RESID 138 (A): CA 54.914 54.914 54.716 0.198 RESID 138 (A): CB 17.497 17.497 18.409 -0.912 RESID 138 (A): H 7.695 7.695 8.128 -0.433 RESID 139 (L): N 120.059 120.059 120.293 -0.234 RESID 139 (L): HA 3.999 3.999 3.977 0.022 RESID 139 (L): CA 57.494 57.494 58.067 -0.573 RESID 139 (L): CB 41.812 41.812 40.959 0.853 RESID 139 (L): H 7.345 7.345 8.183 -0.838 RESID 140 (L): N 117.771 117.771 117.974 -0.203 RESID 140 (L): HA 3.957 3.957 3.916 0.041 RESID 140 (L): CA 56.978 56.978 58.440 -1.462 RESID 140 (L): CB 41.239 41.239 41.230 0.009 RESID 140 (L): H 7.748 7.748 8.014 -0.266 RESID 141 (S): N 114.778 114.778 113.112 1.666 RESID 141 (S): HA 4.107 4.107 4.159 -0.052 RESID 141 (S): CA 60.647 60.647 61.495 -0.848 RESID 141 (S): CB 62.650 62.650 62.845 -0.195 RESID 141 (S): H 7.807 7.807 7.856 -0.049 RESID 142 (D): N 121.827 121.827 121.337 0.490 RESID 142 (D): HA 4.358 4.358 4.566 -0.208 RESID 142 (D): CA 56.061 56.061 55.977 0.084 RESID 142 (D): CB 40.609 40.609 41.020 -0.411 RESID 142 (D): H 7.878 7.878 7.816 0.062 RESID 143 (L): N 120.220 120.220 120.212 0.008 RESID 143 (L): HA 3.972 3.972 4.105 -0.133 RESID 143 (L): CA 56.462 56.462 56.486 -0.024 RESID 143 (L): CB 42.214 42.214 42.703 -0.489 RESID 143 (L): H 7.846 7.846 8.119 -0.273 N HA C CA CB H RESID 3 (D): -3.858 -0.222 ----- -0.091 -1.156 -0.414 RESID 4 (D): -1.171 -0.666 ----- 0.327 -0.889 -0.337 RESID 5 (P): ----- -0.182 ----- -0.899 -0.349 ----- RESID 6 (S): 1.167 -0.169 ----- -0.023 0.922 -0.022 RESID 7 (A): 1.230 -0.083 ----- -0.770 0.354 0.244 RESID 8 (A): 0.945 -0.229 ----- -1.358 0.060 0.152 RESID 9 (D): 1.459 -0.114 ----- -2.038 0.057 -0.007 RESID 10 (R): 1.554 -0.461 ----- -1.371 -0.751 -0.077 RESID 11 (N): 0.572 -0.139 ----- -0.815 -0.549 0.382 RESID 12 (V): 1.204 0.976 ----- -0.548 0.335 -0.019 RESID 13 (E): 1.354 -0.714 ----- 5.762 0.790 0.092 RESID 14 (I): -0.042 0.402 ----- -5.308 -1.319 0.509 RESID 15 (W): 3.234 -0.555 ----- 3.148 -0.251 0.644 RESID 16 (K): -3.218 -0.731 ----- 2.074 0.086 0.261 RESID 17 (I): 1.018 -0.215 ----- -1.161 -1.234 -0.874 RESID 18 (K): 3.091 -0.441 ----- 1.294 0.364 0.569 RESID 19 (K): 0.297 -0.468 ----- 0.567 -0.261 0.167 RESID 20 (L): -0.380 -0.098 ----- -0.276 -0.834 -0.385 RESID 21 (I): 1.095 -0.644 ----- 2.799 1.213 0.636 RESID 22 (K): -0.424 -0.302 ----- 0.571 -0.303 -0.350 RESID 23 (S): 1.054 -0.384 ----- 0.822 -1.806 -0.054 RESID 24 (L): -0.948 0.419 ----- -0.788 0.089 -0.436 RESID 25 (E): 1.676 -0.270 ----- -0.090 -0.133 0.565 RESID 26 (A): -0.867 -0.241 ----- 0.057 -0.692 -0.246 RESID 27 (A): -1.447 -0.174 ----- -0.722 0.235 -0.646 RESID 28 (R): 2.282 0.002 ----- -0.907 0.194 0.588 RESID 29 (G): 2.030 ----- ----- -0.403 ----- -0.214 RESID 30 (N): 3.597 -0.013 ----- -1.294 -1.236 0.032 RESID 31 (G): 4.443 ----- ----- -0.716 ----- -0.506 RESID 32 (T): -2.930 0.427 ----- -0.663 ----- 0.022 RESID 33 (S): -0.989 -0.374 ----- 0.716 0.156 -0.790 RESID 34 (M): -1.341 -0.141 ----- 1.459 0.971 0.358 RESID 35 (I): 6.887 1.937 ----- -0.186 -1.350 1.508 RESID 36 (S): 0.542 -0.228 ----- -0.753 0.331 0.295 RESID 37 (L): 4.855 0.086 ----- 0.013 -0.300 1.210 RESID 38 (I): 12.935 0.024 ----- 0.285 -2.022 0.331 RESID 39 (I): 1.948 -0.217 ----- -0.818 2.320 0.627 RESID 40 (P): ----- -0.399 ----- 5.646 0.273 ----- RESID 41 (P): ----- -0.700 ----- 3.383 0.400 ----- RESID 42 (K): -3.919 -0.481 ----- 1.064 -1.788 -0.366 RESID 43 (D): 3.254 -0.397 ----- -0.354 -1.604 -0.159 RESID 44 (Q): -1.219 -0.057 ----- -0.569 -0.297 1.186 RESID 45 (I): 3.466 -0.338 ----- -0.759 -2.294 -0.067 RESID 46 (S): -1.665 -0.258 ----- -0.699 -1.410 0.204 RESID 47 (R): 1.868 -0.230 ----- -0.091 1.078 -0.710 RESID 48 (V): 3.042 -0.584 ----- -0.435 0.092 -0.407 RESID 49 (A): 1.622 -0.185 ----- 0.070 -0.585 1.100 RESID 50 (K): 0.746 -0.219 ----- 0.142 -0.780 -0.522 RESID 51 (M): 3.747 -0.227 ----- 0.371 -1.317 -0.197 RESID 52 (L): -0.116 -0.538 ----- 0.401 -0.263 0.410 RESID 53 (A): 1.556 0.090 ----- -0.624 -0.589 0.116 RESID 54 (D): 5.051 -0.054 ----- 0.235 -1.554 0.484 RESID 55 (E): 2.535 -0.163 ----- -0.474 -0.443 0.616 RESID 56 (F): 1.989 0.456 ----- 0.178 0.387 0.551 RESID 57 (G): 1.216 ----- ----- 0.185 ----- -0.028 RESID 58 (T): 2.116 -0.117 ----- 0.044 -0.576 0.254 RESID 59 (A): 1.466 -0.156 ----- -0.512 0.331 0.459 RESID 60 (S): 0.118 0.505 ----- 1.567 -0.257 -0.397 RESID 61 (N): -1.897 -0.123 ----- -0.573 -0.055 -0.058 RESID 62 (I): 1.960 -0.206 ----- 1.212 -0.530 0.115 RESID 63 (K): 3.466 -0.294 ----- 0.422 0.239 0.033 RESID 64 (S): -3.761 0.039 ----- -0.508 0.111 -0.392 RESID 65 (R): 4.041 0.431 ----- -0.023 3.112 0.052 RESID 66 (V): -1.469 0.051 ----- -1.717 -0.026 -0.256 RESID 67 (N): 2.422 0.079 ----- -0.846 -0.178 -0.324 RESID 68 (R): 0.239 -0.339 ----- 0.322 0.524 0.879 RESID 69 (L): -1.304 -0.421 ----- 0.722 -0.302 -0.435 RESID 70 (S): 2.988 -0.130 ----- 0.215 -0.605 -0.076 RESID 71 (V): 1.495 -0.449 ----- 2.150 0.069 -0.357 RESID 72 (L): -1.041 -0.347 ----- 0.399 -0.623 -0.484 RESID 73 (G): 0.614 ----- ----- -0.279 ----- 0.187 RESID 74 (A): 2.386 0.005 ----- 1.226 -0.779 0.376 RESID 75 (I): 0.150 -0.251 ----- 0.926 0.316 0.673 RESID 76 (T): 3.706 0.377 ----- -0.244 0.016 0.091 RESID 77 (S): 2.547 -0.086 ----- 1.569 0.384 0.173 RESID 78 (V): 2.053 -0.233 ----- 0.707 -0.756 0.399 RESID 79 (Q): 1.313 0.068 ----- -0.155 0.465 -0.084 RESID 80 (Q): -1.495 -0.242 ----- -0.867 -0.382 0.064 RESID 81 (R): -0.069 -0.108 ----- -2.176 -1.372 -0.100 RESID 82 (L): -0.473 -0.468 ----- -0.433 -0.462 0.328 RESID 83 (K): -3.784 -0.167 ----- -1.093 0.091 -0.699 RESID 84 (L): -1.514 -0.194 ----- -1.582 -0.091 -0.320 RESID 85 (Y): 2.289 -0.117 ----- -1.063 0.444 0.279 RESID 86 (N): 5.392 0.077 ----- -0.556 0.513 0.032 RESID 87 (K): -1.576 -0.031 ----- -0.295 -1.065 -0.258 RESID 88 (V): 6.038 -0.895 ----- 3.101 1.227 -0.034 RESID 89 (P): ----- -0.433 ----- 1.931 0.710 ----- RESID 90 (P): ----- 0.247 ----- 0.538 0.163 ----- RESID 91 (N): -3.608 0.237 ----- -1.986 -1.129 0.606 RESID 92 (G): 3.694 ----- ----- -1.143 ----- 0.779 RESID 93 (L): -8.912 0.119 ----- -0.520 5.365 0.890 RESID 94 (V): -1.614 -0.442 ----- -0.656 -0.603 0.285 RESID 95 (V): 7.184 -0.804 ----- 0.094 0.974 0.361 RESID 96 (Y): -0.830 -0.345 ----- 0.848 -0.104 -0.580 RESID 97 (C): -3.871 -0.311 ----- -0.801 1.506 0.567 RESID 98 (G): -2.844 ----- ----- 0.433 ----- 0.273 RESID 99 (T): 2.568 -0.532 ----- 0.445 -0.752 -0.212 RESID 100 (I): -1.010 -0.142 ----- -0.069 0.418 0.254 RESID 101 (V): -4.654 -0.172 ----- -0.068 -1.675 -0.203 RESID 102 (T): 0.705 0.026 ----- 0.445 0.293 0.702 RESID 103 (E): 1.043 -0.049 ----- -0.124 -0.068 0.395 RESID 104 (E): -4.158 0.033 ----- 0.164 -0.141 -0.022 RESID 105 (G): 1.021 ----- ----- -0.443 ----- -0.101 RESID 106 (K): 0.187 -0.326 ----- 0.007 -0.463 -0.643 RESID 107 (E): -2.349 0.748 ----- -1.236 0.687 -0.361 RESID 108 (K): 1.629 -0.034 ----- -0.106 1.096 0.660 RESID 109 (K): -4.350 0.051 ----- -0.252 0.184 -0.063 RESID 110 (V): -1.283 -0.034 ----- -0.068 0.905 0.277 RESID 111 (N): -0.855 -0.226 ----- 0.969 -0.287 0.152 RESID 112 (I): 1.774 -0.132 ----- -0.801 -0.206 0.094 RESID 113 (D): -1.032 -0.192 ----- -1.176 -0.145 -0.314 RESID 114 (F): -1.630 -0.155 ----- -0.029 -1.311 0.441 RESID 115 (E): 4.432 0.200 ----- -1.262 1.376 0.284 RESID 116 (P): ----- 0.323 ----- -0.231 -1.283 ----- RESID 117 (F): 4.285 -0.476 ----- 0.901 -1.590 -0.368 RESID 118 (K): -0.675 -0.214 ----- -0.066 1.990 -0.285 RESID 119 (P): ----- -0.006 ----- 0.329 -0.180 ----- RESID 120 (I): -1.710 -0.212 ----- 1.585 1.327 -0.213 RESID 121 (N): -6.491 0.264 ----- -1.293 0.727 -0.659 RESID 122 (Q): 3.061 -0.061 ----- -0.506 0.223 -0.741 RESID 123 (F): 4.155 0.248 ----- -0.775 0.691 -0.467 RESID 124 (M): 0.285 -0.469 ----- 0.370 1.073 -0.492 RESID 125 (Y): -2.718 0.443 ----- -0.488 0.814 -0.577 RESID 126 (F): 5.817 -0.635 ----- 0.739 3.749 1.796 RESID 127 (C): 5.044 0.138 ----- 1.423 -4.484 -0.372 RESID 128 (D): 5.593 0.382 ----- -2.058 2.741 0.599 RESID 129 (N): 4.387 0.344 ----- -1.390 0.773 0.267 RESID 130 (K): 1.076 -0.308 ----- -0.910 -0.547 -0.040 RESID 131 (F): -0.246 -0.058 ----- -2.134 -1.277 0.411 RESID 132 (H): -2.112 -0.500 ----- 0.441 -2.461 0.649 RESID 133 (T): 0.038 -0.078 ----- -0.176 2.951 0.161 RESID 134 (E): 1.609 -0.269 ----- 1.077 -2.060 2.032 RESID 135 (A): -0.354 0.021 ----- -0.616 0.983 0.002 RESID 136 (L): -1.219 0.061 ----- -1.386 -0.225 -0.344 RESID 137 (T): 4.558 0.012 ----- 1.474 -0.698 0.434 RESID 138 (A): 0.203 -0.277 ----- 0.198 -0.912 -0.433 RESID 139 (L): -0.234 0.022 ----- -0.573 0.853 -0.838 RESID 140 (L): -0.203 0.041 ----- -1.462 0.009 -0.266 RESID 141 (S): 1.666 -0.052 ----- -0.848 -0.195 -0.049 RESID 142 (D): 0.490 -0.208 ----- 0.084 -0.411 0.062 RESID 143 (L): 0.008 -0.133 ----- -0.024 -0.489 -0.273 DATA CS_STAT_INFO N RMS: 2.995 ppm Count: 135 Average Difference: -0.759 +/- 2.908 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 149 Average Difference: 0.112 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.307 ppm Count: 142 Average Difference: 0.024 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 133 Average Difference: 0.068 +/- 1.202 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 135 Average Difference: -0.080 +/- 0.508 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 126.152 -0.188 RESID 2 (A): HA 4.612 4.612 5.348 -0.736 RESID 2 (A): CA 52.292 52.292 51.755 0.537 RESID 2 (A): H 8.065 8.065 8.786 -0.721 RESID 3 (D): N 119.188 119.188 120.280 -1.092 RESID 3 (D): HA 4.610 4.610 4.640 -0.030 RESID 3 (D): CA 53.882 53.882 53.945 -0.063 RESID 3 (D): CB 40.810 40.810 41.663 -0.853 RESID 3 (D): H 8.203 8.203 8.266 -0.063 RESID 4 (D): N 121.607 121.607 123.312 -1.705 RESID 4 (D): HA 4.372 4.372 4.887 -0.515 RESID 4 (D): CA 51.761 51.761 52.492 -0.731 RESID 4 (D): CB 40.910 40.910 41.971 -1.061 RESID 4 (D): H 7.954 7.954 8.302 -0.348 RESID 5 (P): HA 4.252 4.252 4.364 -0.112 RESID 5 (P): CA 63.368 63.368 64.671 -1.304 RESID 5 (P): CB 31.859 31.859 32.086 -0.227 RESID 6 (S): N 115.864 115.864 114.626 1.238 RESID 6 (S): HA 4.252 4.252 4.307 -0.055 RESID 6 (S): CA 58.870 58.870 60.093 -1.223 RESID 6 (S): CB 63.368 63.368 62.493 0.875 RESID 6 (S): H 8.310 8.310 8.533 -0.223 RESID 7 (A): N 125.955 125.955 124.730 1.225 RESID 7 (A): HA 3.999 3.999 4.208 -0.209 RESID 7 (A): CA 53.309 53.309 53.926 -0.617 RESID 7 (A): CB 18.551 18.551 18.324 0.227 RESID 7 (A): H 7.854 7.854 7.312 0.542 RESID 8 (A): N 122.354 122.354 121.132 1.222 RESID 8 (A): HA 3.797 3.797 3.998 -0.201 RESID 8 (A): CA 53.595 53.595 55.224 -1.629 RESID 8 (A): CB 18.452 18.452 18.302 0.150 RESID 8 (A): H 7.910 7.910 7.908 0.002 RESID 9 (D): N 119.431 119.431 117.078 2.353 RESID 9 (D): HA 4.319 4.319 4.384 -0.065 RESID 9 (D): CA 55.143 55.143 56.908 -1.765 RESID 9 (D): CB 40.623 40.623 40.508 0.115 RESID 9 (D): H 7.970 7.970 7.973 -0.003 RESID 10 (R): N 122.263 122.263 121.117 1.146 RESID 10 (R): HA 3.836 3.836 4.272 -0.436 RESID 10 (R): CA 57.781 57.781 59.105 -1.324 RESID 10 (R): CB 29.881 29.881 30.498 -0.617 RESID 10 (R): H 8.036 8.036 7.947 0.089 RESID 11 (N): N 118.325 118.325 117.536 0.789 RESID 11 (N): HA 4.303 4.303 4.450 -0.147 RESID 11 (N): CA 55.143 55.143 55.955 -0.812 RESID 11 (N): CB 37.802 37.802 38.315 -0.513 RESID 11 (N): H 8.077 8.077 7.768 0.309 RESID 12 (V): N 122.103 122.103 120.998 1.105 RESID 12 (V): HA 3.615 3.615 2.684 0.931 RESID 12 (V): CA 65.621 65.621 66.144 -0.523 RESID 12 (V): CB 31.486 31.486 31.119 0.367 RESID 12 (V): H 7.741 7.741 7.712 0.029 RESID 13 (E): N 120.785 120.785 119.551 1.234 RESID 13 (E): HA 3.234 3.234 3.926 -0.692 RESID 13 (E): CA 65.061 65.061 59.331 5.730 RESID 13 (E): CB 29.768 29.768 28.978 0.790 RESID 13 (E): H 7.751 7.751 7.738 0.013 RESID 14 (I): N 120.199 120.199 120.147 0.052 RESID 14 (I): HA 3.788 3.788 3.339 0.449 RESID 14 (I): CA 58.182 58.182 63.516 -5.334 RESID 14 (I): CB 34.994 34.994 36.279 -1.284 RESID 14 (I): H 7.650 7.650 7.131 0.519 RESID 15 (W): N 120.828 120.828 117.544 3.284 RESID 15 (W): HA 4.053 4.053 4.609 -0.556 RESID 15 (W): CA 60.590 60.590 57.587 3.003 RESID 15 (W): CB 28.444 28.444 28.700 -0.256 RESID 15 (W): H 7.759 7.759 7.109 0.650 RESID 16 (K): N 119.063 119.063 122.168 -3.105 RESID 16 (K): HA 3.490 3.490 4.181 -0.691 RESID 16 (K): CA 59.969 59.969 58.098 1.871 RESID 16 (K): CB 32.178 32.178 31.932 0.246 RESID 16 (K): H 7.963 7.963 7.754 0.209 RESID 17 (I): N 120.609 120.609 119.590 1.019 RESID 17 (I): HA 3.611 3.611 3.898 -0.287 RESID 17 (I): CA 63.456 63.456 64.215 -0.759 RESID 17 (I): CB 36.298 36.298 37.633 -1.335 RESID 17 (I): H 7.630 7.630 8.471 -0.841 RESID 18 (K): N 121.687 121.687 119.278 2.409 RESID 18 (K): HA 3.583 3.583 4.048 -0.465 RESID 18 (K): CA 60.930 60.930 59.495 1.435 RESID 18 (K): CB 32.082 32.082 31.560 0.522 RESID 18 (K): H 8.297 8.297 7.777 0.520 RESID 19 (K): N 119.253 119.253 118.708 0.545 RESID 19 (K): HA 3.617 3.617 4.109 -0.492 RESID 19 (K): CA 58.985 58.985 58.590 0.395 RESID 19 (K): CB 31.859 31.859 32.223 -0.364 RESID 19 (K): H 7.685 7.685 7.690 -0.005 RESID 20 (L): N 123.001 123.001 121.984 1.017 RESID 20 (L): HA 3.825 3.825 3.972 -0.147 RESID 20 (L): CA 57.781 57.781 57.725 0.056 RESID 20 (L): CB 41.411 41.411 42.039 -0.628 RESID 20 (L): H 7.509 7.509 7.176 0.333 RESID 21 (I): N 119.392 119.392 118.693 0.699 RESID 21 (I): HA 3.070 3.070 3.703 -0.633 RESID 21 (I): CA 66.495 66.495 63.879 2.616 RESID 21 (I): CB 38.203 38.203 37.103 1.100 RESID 21 (I): H 8.474 8.474 8.074 0.400 RESID 22 (K): N 117.524 117.524 117.989 -0.465 RESID 22 (K): HA 3.806 3.806 4.151 -0.345 RESID 22 (K): CA 58.813 58.813 58.369 0.444 RESID 22 (K): CB 31.887 31.887 32.026 -0.139 RESID 22 (K): H 7.300 7.300 7.647 -0.347 RESID 23 (S): N 114.880 114.880 114.649 0.231 RESID 23 (S): HA 4.008 4.008 4.326 -0.318 RESID 23 (S): CA 61.106 61.106 60.724 0.382 RESID 23 (S): CB 62.587 62.587 63.928 -1.341 RESID 23 (S): H 7.653 7.653 7.362 0.291 RESID 24 (L): N 121.607 121.607 122.073 -0.466 RESID 24 (L): HA 3.872 3.872 3.525 0.347 RESID 24 (L): CA 56.863 56.863 57.950 -1.087 RESID 24 (L): CB 41.289 41.289 41.236 0.053 RESID 24 (L): H 8.158 8.158 8.595 -0.437 RESID 25 (E): N 119.392 119.392 117.873 1.519 RESID 25 (E): HA 3.881 3.881 4.181 -0.300 RESID 25 (E): CA 58.583 58.583 58.691 -0.109 RESID 25 (E): CB 29.180 29.180 29.377 -0.197 RESID 25 (E): H 8.344 8.344 7.832 0.512 RESID 26 (A): N 119.228 119.228 119.435 -0.207 RESID 26 (A): HA 4.117 4.117 4.412 -0.295 RESID 26 (A): CA 51.990 51.990 51.590 0.400 RESID 26 (A): CB 18.953 18.953 19.565 -0.612 RESID 26 (A): H 7.154 7.154 7.374 -0.220 RESID 27 (A): N 121.417 121.417 123.824 -2.407 RESID 27 (A): HA 4.070 4.070 4.319 -0.249 RESID 27 (A): CA 52.468 52.468 53.001 -0.533 RESID 27 (A): CB 19.303 19.303 19.508 -0.205 RESID 27 (A): H 6.833 6.833 7.511 -0.678 RESID 28 (R): N 123.986 123.986 121.700 2.286 RESID 28 (R): HA 4.496 4.496 4.536 -0.040 RESID 28 (R): CA 54.169 54.169 55.066 -0.897 RESID 28 (R): CB 32.961 32.961 32.941 0.020 RESID 28 (R): H 8.679 8.679 8.144 0.535 RESID 29 (G): N 109.466 109.466 107.177 2.289 RESID 29 (G): CA 44.389 44.389 44.718 -0.329 RESID 29 (G): H 8.091 8.091 8.328 -0.237 RESID 30 (N): N 120.048 120.048 116.447 3.601 RESID 30 (N): HA 4.655 4.655 4.648 0.007 RESID 30 (N): CA 51.629 51.629 53.085 -1.456 RESID 30 (N): CB 37.802 37.802 39.161 -1.359 RESID 30 (N): H 8.419 8.419 8.481 -0.062 RESID 31 (G): N 110.450 110.450 106.222 4.228 RESID 31 (G): CA 44.686 44.686 45.601 -0.915 RESID 31 (G): H 8.071 8.071 8.652 -0.581 RESID 32 (T): N 112.929 112.929 114.454 -1.525 RESID 32 (T): HA 4.993 4.993 4.592 0.401 RESID 32 (T): CA 59.598 59.598 60.313 -0.715 RESID 32 (T): H 7.747 7.747 7.685 0.062 RESID 33 (S): N 115.208 115.208 115.610 -0.402 RESID 33 (S): HA 4.335 4.335 4.719 -0.384 RESID 33 (S): CA 58.067 58.067 56.613 1.454 RESID 33 (S): CB 64.572 64.572 64.309 0.263 RESID 33 (S): H 7.701 7.701 7.937 -0.236 RESID 34 (M): N 120.869 120.869 120.358 0.511 RESID 34 (M): HA 4.666 4.666 4.880 -0.214 RESID 34 (M): CA 54.799 54.799 53.059 1.740 RESID 34 (M): CB 34.700 34.700 33.720 0.980 RESID 34 (M): H 8.679 8.679 8.262 0.417 RESID 35 (I): N 126.806 126.806 120.648 6.158 RESID 35 (I): HA 5.170 5.170 3.211 1.959 RESID 35 (I): CA 59.902 59.902 59.929 -0.027 RESID 35 (I): CB 39.673 39.673 40.631 -0.958 RESID 35 (I): H 9.562 9.562 8.406 1.155 RESID 36 (S): N 122.217 122.217 123.474 -1.257 RESID 36 (S): HA 4.968 4.968 5.110 -0.142 RESID 36 (S): CA 56.602 56.602 57.043 -0.441 RESID 36 (S): CB 64.572 64.572 64.604 -0.032 RESID 36 (S): H 8.422 8.422 8.101 0.321 RESID 37 (L): N 128.938 128.938 124.128 4.810 RESID 37 (L): HA 4.981 4.981 4.860 0.121 RESID 37 (L): CA 53.481 53.481 52.527 0.954 RESID 37 (L): CB 45.376 45.376 45.434 -0.058 RESID 37 (L): H 8.916 8.916 7.695 1.221 RESID 38 (I): N 128.296 128.296 114.820 13.476 RESID 38 (I): HA 4.972 4.972 4.942 0.030 RESID 38 (I): CA 59.845 59.845 59.740 0.105 RESID 38 (I): CB 39.005 39.005 41.037 -2.032 RESID 38 (I): H 8.740 8.740 8.471 0.269 RESID 39 (I): N 125.429 125.429 123.917 1.512 RESID 39 (I): HA 4.399 4.399 4.591 -0.192 RESID 39 (I): CA 57.723 57.723 58.611 -0.888 RESID 39 (I): CB 40.661 40.661 38.298 2.363 RESID 39 (I): H 8.960 8.960 8.079 0.881 RESID 40 (P): HA 4.407 4.407 4.807 -0.400 RESID 40 (P): CA 67.182 67.182 61.510 5.672 RESID 40 (P): CB 31.372 31.372 31.171 0.201 RESID 41 (P): HA 3.821 3.821 4.379 -0.558 RESID 41 (P): CA 67.815 67.815 64.417 3.398 RESID 41 (P): CB 32.177 32.177 31.806 0.371 RESID 42 (K): N 113.683 113.683 118.111 -4.428 RESID 42 (K): HA 3.956 3.956 4.425 -0.469 RESID 42 (K): CA 56.806 56.806 56.184 0.622 RESID 42 (K): CB 30.182 30.182 31.960 -1.778 RESID 42 (K): H 8.004 8.004 8.367 -0.363 RESID 43 (D): N 121.628 121.628 117.991 3.637 RESID 43 (D): HA 4.435 4.435 4.817 -0.382 RESID 43 (D): CA 52.506 52.506 53.401 -0.895 RESID 43 (D): CB 42.215 42.215 44.035 -1.820 RESID 43 (D): H 7.290 7.290 7.401 -0.111 RESID 44 (Q): N 117.587 117.587 118.694 -1.107 RESID 44 (Q): HA 4.537 4.537 4.591 -0.054 RESID 44 (Q): CA 53.939 53.939 54.590 -0.651 RESID 44 (Q): CB 31.544 31.544 31.555 -0.011 RESID 44 (Q): H 9.610 9.610 8.428 1.182 RESID 45 (I): N 126.939 126.939 124.098 2.841 RESID 45 (I): HA 3.301 3.301 3.662 -0.361 RESID 45 (I): CA 63.284 63.284 64.473 -1.189 RESID 45 (I): CB 35.633 35.633 37.553 -1.920 RESID 45 (I): H 8.806 8.806 8.861 -0.055 RESID 46 (S): N 113.239 113.239 114.283 -1.044 RESID 46 (S): HA 3.931 3.931 4.279 -0.348 RESID 46 (S): CA 60.762 60.762 61.779 -1.016 RESID 46 (S): CB 61.464 61.464 62.936 -1.472 RESID 46 (S): H 8.476 8.476 8.424 0.052 RESID 47 (R): N 124.530 124.530 121.541 2.989 RESID 47 (R): HA 3.791 3.791 3.975 -0.184 RESID 47 (R): CA 58.927 58.927 58.768 0.159 RESID 47 (R): CB 30.583 30.583 29.612 0.971 RESID 47 (R): H 6.731 6.731 7.698 -0.967 RESID 48 (V): N 121.935 121.935 119.360 2.575 RESID 48 (V): HA 3.147 3.147 3.673 -0.526 RESID 48 (V): CA 66.208 66.208 66.645 -0.438 RESID 48 (V): CB 31.468 31.468 31.628 -0.160 RESID 48 (V): H 7.257 7.257 7.693 -0.436 RESID 49 (A): N 122.345 122.345 119.810 2.535 RESID 49 (A): HA 3.882 3.882 4.016 -0.134 RESID 49 (A): CA 55.143 55.143 54.907 0.236 RESID 49 (A): CB 17.650 17.650 18.209 -0.559 RESID 49 (A): H 8.864 8.864 7.719 1.145 RESID 50 (K): N 120.376 120.376 119.518 0.858 RESID 50 (K): HA 3.903 3.903 4.107 -0.204 RESID 50 (K): CA 58.927 58.927 58.739 0.188 RESID 50 (K): CB 31.586 31.586 32.380 -0.794 RESID 50 (K): H 7.380 7.380 7.929 -0.549 RESID 51 (M): N 121.641 121.641 117.900 3.741 RESID 51 (M): HA 3.935 3.935 4.209 -0.274 RESID 51 (M): CA 58.927 58.927 58.632 0.295 RESID 51 (M): CB 30.734 30.734 32.122 -1.388 RESID 51 (M): H 7.508 7.508 7.904 -0.396 RESID 52 (L): N 120.125 120.125 119.969 0.156 RESID 52 (L): HA 3.657 3.657 4.299 -0.642 RESID 52 (L): CA 57.437 57.437 56.965 0.472 RESID 52 (L): CB 41.554 41.554 41.752 -0.198 RESID 52 (L): H 8.203 8.203 7.833 0.370 RESID 53 (A): N 123.639 123.639 122.102 1.537 RESID 53 (A): HA 3.945 3.945 3.920 0.025 RESID 53 (A): CA 54.799 54.799 55.319 -0.520 RESID 53 (A): CB 17.249 17.249 17.885 -0.636 RESID 53 (A): H 7.775 7.775 7.434 0.341 RESID 54 (D): N 123.165 123.165 118.048 5.117 RESID 54 (D): HA 4.329 4.329 4.395 -0.066 RESID 54 (D): CA 57.207 57.207 57.348 -0.141 RESID 54 (D): CB 39.105 39.105 41.033 -1.928 RESID 54 (D): H 8.156 8.156 7.734 0.422 RESID 55 (E): N 122.017 122.017 119.214 2.803 RESID 55 (E): HA 3.876 3.876 4.050 -0.174 RESID 55 (E): CA 58.583 58.583 58.969 -0.386 RESID 55 (E): CB 29.019 29.019 29.377 -0.358 RESID 55 (E): H 8.221 8.221 7.677 0.544 RESID 56 (F): N 123.334 123.334 121.427 1.907 RESID 56 (F): HA 4.681 4.681 4.316 0.365 RESID 56 (F): CA 61.515 61.515 61.294 0.221 RESID 56 (F): CB 39.212 39.212 38.922 0.290 RESID 56 (F): H 8.711 8.711 7.928 0.783 RESID 57 (G): N 107.156 107.156 105.765 1.391 RESID 57 (G): CA 47.483 47.483 47.598 -0.115 RESID 57 (G): H 7.985 7.985 8.071 -0.086 RESID 58 (T): N 118.940 118.940 118.319 0.621 RESID 58 (T): HA 4.062 4.062 4.159 -0.097 RESID 58 (T): CA 65.406 65.406 65.474 -0.068 RESID 58 (T): CB 68.408 68.408 68.517 -0.109 RESID 58 (T): H 7.992 7.992 7.666 0.326 RESID 59 (A): N 126.365 126.365 124.252 2.113 RESID 59 (A): HA 3.928 3.928 4.071 -0.143 RESID 59 (A): CA 53.939 53.939 54.914 -0.975 RESID 59 (A): CB 18.151 18.151 17.598 0.553 RESID 59 (A): H 8.351 8.351 7.776 0.575 RESID 60 (S): N 112.435 112.435 112.259 0.176 RESID 60 (S): HA 4.632 4.632 4.120 0.512 RESID 60 (S): CA 61.220 61.220 59.734 1.486 RESID 60 (S): CB 62.686 62.686 62.867 -0.181 RESID 60 (S): H 7.459 7.459 7.585 -0.126 RESID 61 (N): N 116.971 116.971 118.094 -1.123 RESID 61 (N): HA 4.513 4.513 4.640 -0.127 RESID 61 (N): CA 53.022 53.022 53.926 -0.904 RESID 61 (N): CB 39.005 39.005 38.778 0.227 RESID 61 (N): H 7.372 7.372 7.831 -0.459 RESID 62 (I): N 123.980 123.980 121.893 2.087 RESID 62 (I): HA 3.636 3.636 3.835 -0.199 RESID 62 (I): CA 63.428 63.428 62.409 1.019 RESID 62 (I): CB 38.430 38.430 39.002 -0.571 RESID 62 (I): H 7.461 7.461 7.518 -0.057 RESID 63 (K): N 128.982 128.982 125.233 3.749 RESID 63 (K): HA 3.797 3.797 4.177 -0.380 RESID 63 (K): CA 58.698 58.698 57.867 0.832 RESID 63 (K): CB 32.706 32.706 32.628 0.078 RESID 63 (K): H 8.417 8.417 8.364 0.053 RESID 64 (S): N 114.306 114.306 118.619 -4.313 RESID 64 (S): HA 4.616 4.616 4.538 0.078 RESID 64 (S): CA 56.749 56.749 57.367 -0.618 RESID 64 (S): CB 62.962 62.962 63.287 -0.325 RESID 64 (S): H 7.599 7.599 8.014 -0.415 RESID 65 (R): N 132.125 132.125 128.197 3.928 RESID 65 (R): HA 4.306 4.306 3.871 0.435 RESID 65 (R): CA 59.902 59.902 59.813 0.089 RESID 65 (R): CB 33.098 33.098 29.806 3.292 RESID 65 (R): H 8.689 8.689 8.786 -0.097 RESID 66 (V): N 116.947 116.947 118.999 -2.052 RESID 66 (V): HA 3.551 3.551 3.636 -0.085 RESID 66 (V): CA 65.463 65.463 66.134 -0.671 RESID 66 (V): CB 31.586 31.586 30.707 0.879 RESID 66 (V): H 7.946 7.946 8.288 -0.342 RESID 67 (N): N 119.499 119.499 117.096 2.403 RESID 67 (N): HA 4.412 4.412 4.371 0.041 RESID 67 (N): CA 55.373 55.373 56.084 -0.711 RESID 67 (N): CB 38.036 38.036 38.234 -0.198 RESID 67 (N): H 7.386 7.386 7.790 -0.404 RESID 68 (R): N 122.132 122.132 121.381 0.751 RESID 68 (R): HA 3.594 3.594 3.952 -0.358 RESID 68 (R): CA 59.798 59.798 59.350 0.448 RESID 68 (R): CB 30.559 30.559 29.967 0.592 RESID 68 (R): H 8.566 8.566 7.887 0.679 RESID 69 (L): N 116.564 116.564 117.853 -1.289 RESID 69 (L): HA 3.783 3.783 4.277 -0.493 RESID 69 (L): CA 57.895 57.895 56.753 1.142 RESID 69 (L): CB 40.609 40.609 40.904 -0.295 RESID 69 (L): H 8.167 8.167 8.605 -0.438 RESID 70 (S): N 116.805 116.805 115.529 1.276 RESID 70 (S): HA 4.132 4.132 4.283 -0.151 RESID 70 (S): CA 61.450 61.450 61.149 0.301 RESID 70 (S): CB 62.635 62.635 63.475 -0.840 RESID 70 (S): H 7.589 7.589 7.920 -0.331 RESID 71 (V): N 124.991 124.991 122.421 2.570 RESID 71 (V): HA 3.483 3.483 4.141 -0.658 RESID 71 (V): CA 66.839 66.839 63.380 3.459 RESID 71 (V): CB 31.649 31.649 31.652 -0.003 RESID 71 (V): H 7.934 7.934 8.052 -0.118 RESID 72 (L): N 118.680 118.680 121.390 -2.710 RESID 72 (L): HA 3.721 3.721 4.163 -0.442 RESID 72 (L): CA 58.239 58.239 57.735 0.504 RESID 72 (L): CB 40.298 40.298 41.260 -0.961 RESID 72 (L): H 8.354 8.354 8.365 -0.011 RESID 73 (G): N 106.674 106.674 106.042 0.632 RESID 73 (G): CA 46.945 46.945 46.914 0.031 RESID 73 (G): H 8.052 8.052 7.866 0.186 RESID 74 (A): N 127.313 127.313 124.611 2.702 RESID 74 (A): HA 4.153 4.153 3.990 0.163 RESID 74 (A): CA 55.373 55.373 54.861 0.512 RESID 74 (A): CB 17.806 17.806 18.603 -0.797 RESID 74 (A): H 7.784 7.784 7.429 0.355 RESID 75 (I): N 119.310 119.310 118.771 0.539 RESID 75 (I): HA 3.362 3.362 3.627 -0.265 RESID 75 (I): CA 66.610 66.610 65.593 1.017 RESID 75 (I): CB 38.424 38.424 38.153 0.271 RESID 75 (I): H 8.638 8.638 7.793 0.845 RESID 76 (T): N 116.205 116.205 111.346 4.859 RESID 76 (T): HA 4.227 4.227 3.951 0.276 RESID 76 (T): CA 66.782 66.782 66.356 0.426 RESID 76 (T): CB 68.478 68.478 68.348 0.130 RESID 76 (T): H 8.317 8.317 7.869 0.448 RESID 77 (S): N 118.405 118.405 118.288 0.117 RESID 77 (S): HA 4.173 4.173 4.169 0.004 RESID 77 (S): CA 62.482 62.482 61.369 1.113 RESID 77 (S): CB 63.484 63.484 63.156 0.328 RESID 77 (S): H 7.843 7.843 7.730 0.113 RESID 78 (V): N 124.171 124.171 122.876 1.295 RESID 78 (V): HA 3.573 3.573 3.711 -0.138 RESID 78 (V): CA 66.724 66.724 65.436 1.288 RESID 78 (V): CB 30.984 30.984 31.514 -0.530 RESID 78 (V): H 8.153 8.153 8.600 -0.447 RESID 79 (Q): N 120.008 120.008 118.638 1.370 RESID 79 (Q): HA 3.929 3.929 3.839 0.090 RESID 79 (Q): CA 59.386 59.386 59.731 -0.345 RESID 79 (Q): CB 28.779 28.779 28.519 0.260 RESID 79 (Q): H 8.688 8.688 8.479 0.209 RESID 80 (Q): N 116.870 116.870 118.007 -1.137 RESID 80 (Q): HA 3.775 3.775 4.024 -0.249 RESID 80 (Q): CA 58.526 58.526 58.927 -0.401 RESID 80 (Q): CB 27.977 27.977 28.431 -0.454 RESID 80 (Q): H 7.850 7.850 7.671 0.179 RESID 81 (R): N 119.074 119.074 119.707 -0.633 RESID 81 (R): HA 3.992 3.992 4.100 -0.108 RESID 81 (R): CA 56.634 56.634 58.825 -2.191 RESID 81 (R): CB 28.322 28.322 29.955 -1.633 RESID 81 (R): H 7.520 7.520 7.411 0.109 RESID 82 (L): N 117.238 117.238 118.263 -1.025 RESID 82 (L): HA 3.891 3.891 4.220 -0.329 RESID 82 (L): CA 57.437 57.437 58.135 -0.698 RESID 82 (L): CB 40.810 40.810 41.023 -0.212 RESID 82 (L): H 8.189 8.189 8.000 0.189 RESID 83 (K): N 114.899 114.899 119.589 -4.690 RESID 83 (K): HA 3.945 3.945 4.068 -0.123 RESID 83 (K): CA 57.666 57.666 59.051 -1.385 RESID 83 (K): CB 31.987 31.987 31.930 0.056 RESID 83 (K): H 7.064 7.064 7.514 -0.450 RESID 84 (L): N 117.840 117.840 119.514 -1.674 RESID 84 (L): HA 3.873 3.873 4.113 -0.240 RESID 84 (L): CA 55.315 55.315 56.941 -1.626 RESID 84 (L): CB 40.929 40.929 41.003 -0.074 RESID 84 (L): H 7.271 7.271 7.786 -0.515 RESID 85 (Y): N 119.720 119.720 117.009 2.711 RESID 85 (Y): HA 4.255 4.255 4.334 -0.079 RESID 85 (Y): CA 58.067 58.067 59.497 -1.430 RESID 85 (Y): CB 39.068 39.068 38.647 0.421 RESID 85 (Y): H 7.633 7.633 7.491 0.142 RESID 86 (N): N 119.638 119.638 114.849 4.789 RESID 86 (N): HA 4.474 4.474 4.359 0.115 RESID 86 (N): CA 53.882 53.882 54.230 -0.347 RESID 86 (N): CB 38.742 38.742 38.170 0.572 RESID 86 (N): H 8.622 8.622 8.271 0.351 RESID 87 (K): N 116.321 116.321 118.004 -1.683 RESID 87 (K): HA 4.498 4.498 4.593 -0.095 RESID 87 (K): CA 54.169 54.169 54.800 -0.631 RESID 87 (K): CB 34.673 34.673 35.846 -1.173 RESID 87 (K): H 7.631 7.631 7.764 -0.133 RESID 88 (V): N 125.141 125.141 118.512 6.629 RESID 88 (V): HA 3.622 3.622 4.523 -0.901 RESID 88 (V): CA 61.966 61.966 58.638 3.328 RESID 88 (V): CB 32.288 32.288 31.959 0.329 RESID 88 (V): H 8.357 8.357 8.390 -0.033 RESID 89 (P): HA 4.253 4.253 4.694 -0.441 RESID 89 (P): CA 63.340 63.340 61.303 2.037 RESID 89 (P): CB 31.554 31.554 30.976 0.578 RESID 90 (P): HA 4.500 4.500 4.237 0.263 RESID 90 (P): CA 65.979 65.979 65.124 0.855 RESID 90 (P): CB 32.188 32.188 32.032 0.156 RESID 91 (N): N 112.735 112.735 115.326 -2.591 RESID 91 (N): HA 4.655 4.655 4.604 0.051 RESID 91 (N): CA 51.875 51.875 53.025 -1.150 RESID 91 (N): CB 37.443 37.443 37.725 -0.282 RESID 91 (N): H 9.163 9.163 8.348 0.815 RESID 92 (G): N 108.893 108.893 106.636 2.257 RESID 92 (G): CA 43.441 43.441 44.923 -1.482 RESID 92 (G): H 7.898 7.898 7.346 0.552 RESID 93 (L): N 117.751 117.751 125.648 -7.897 RESID 93 (L): HA 4.324 4.324 4.161 0.163 RESID 93 (L): CA 53.767 53.767 54.288 -0.520 RESID 93 (L): CB 47.527 47.527 42.068 5.459 RESID 93 (L): H 8.508 8.508 7.624 0.884 RESID 94 (V): N 126.296 126.296 129.324 -3.028 RESID 94 (V): HA 4.350 4.350 4.568 -0.218 RESID 94 (V): CA 60.475 60.475 61.553 -1.078 RESID 94 (V): CB 32.168 32.168 32.423 -0.255 RESID 94 (V): H 8.168 8.168 7.869 0.299 RESID 95 (V): N 125.531 125.531 117.881 7.650 RESID 95 (V): HA 4.140 4.140 5.189 -1.049 RESID 95 (V): CA 60.303 60.303 59.853 0.450 RESID 95 (V): CB 35.195 35.195 34.659 0.536 RESID 95 (V): H 8.744 8.744 8.208 0.536 RESID 96 (Y): N 123.577 123.577 122.702 0.875 RESID 96 (Y): HA 5.332 5.332 5.652 -0.320 RESID 96 (Y): CA 56.577 56.577 55.830 0.747 RESID 96 (Y): CB 40.620 40.620 41.700 -1.079 RESID 96 (Y): H 8.698 8.698 9.249 -0.551 RESID 97 (C): N 120.144 120.144 121.676 -1.532 RESID 97 (C): HA 5.548 5.548 5.756 -0.208 RESID 97 (C): CA 56.577 56.577 57.888 -1.311 RESID 97 (C): CB 31.786 31.786 30.980 0.806 RESID 97 (C): H 8.796 8.796 8.509 0.287 RESID 98 (G): N 112.534 112.534 112.620 -0.086 RESID 98 (G): CA 45.798 45.798 45.170 0.628 RESID 98 (G): H 8.776 8.776 8.097 0.679 RESID 99 (T): N 119.083 119.083 116.331 2.752 RESID 99 (T): HA 4.821 4.821 5.313 -0.492 RESID 99 (T): CA 62.294 62.294 61.514 0.780 RESID 99 (T): CB 69.781 69.781 70.893 -1.112 RESID 99 (T): H 8.168 8.168 8.307 -0.139 RESID 100 (I): N 122.250 122.250 124.171 -1.921 RESID 100 (I): HA 4.577 4.577 4.636 -0.059 RESID 100 (I): CA 58.583 58.583 58.541 0.042 RESID 100 (I): CB 40.509 40.509 40.419 0.090 RESID 100 (I): H 8.838 8.838 8.730 0.108 RESID 101 (V): N 120.622 120.622 124.119 -3.497 RESID 101 (V): HA 4.650 4.650 4.790 -0.140 RESID 101 (V): CA 60.590 60.590 59.331 1.260 RESID 101 (V): CB 32.889 32.889 34.609 -1.720 RESID 101 (V): H 8.310 8.310 8.343 -0.033 RESID 102 (T): N 118.661 118.661 121.467 -2.806 RESID 102 (T): HA 4.658 4.658 4.703 -0.045 RESID 102 (T): CA 60.590 60.590 59.989 0.601 RESID 102 (T): CB 71.189 71.189 70.517 0.672 RESID 102 (T): H 8.867 8.867 8.160 0.707 RESID 103 (E): N 121.906 121.906 121.569 0.337 RESID 103 (E): HA 3.918 3.918 4.050 -0.132 RESID 103 (E): CA 58.927 58.927 58.881 0.046 RESID 103 (E): CB 28.930 28.930 29.262 -0.332 RESID 103 (E): H 9.243 9.243 8.758 0.485 RESID 104 (E): N 116.013 116.013 119.199 -3.186 RESID 104 (E): HA 4.174 4.174 4.145 0.029 RESID 104 (E): CA 56.233 56.233 56.097 0.136 RESID 104 (E): CB 29.467 29.467 29.219 0.248 RESID 104 (E): H 7.716 7.716 7.811 -0.095 RESID 105 (G): N 109.001 109.001 107.616 1.385 RESID 105 (G): CA 44.705 44.705 45.213 -0.508 RESID 105 (G): H 8.045 8.045 7.871 0.174 RESID 106 (K): N 119.559 119.559 118.696 0.863 RESID 106 (K): HA 4.331 4.331 4.667 -0.336 RESID 106 (K): CA 54.455 54.455 54.455 0.000 RESID 106 (K): CB 33.422 33.422 33.585 -0.163 RESID 106 (K): H 6.924 6.924 7.553 -0.629 RESID 107 (E): N 121.771 121.771 124.974 -3.203 RESID 107 (E): HA 4.954 4.954 4.344 0.610 RESID 107 (E): CA 55.602 55.602 56.385 -0.783 RESID 107 (E): CB 31.285 31.285 30.465 0.820 RESID 107 (E): H 8.371 8.371 8.701 -0.330 RESID 108 (K): N 125.216 125.216 121.247 3.969 RESID 108 (K): HA 4.440 4.440 4.397 0.043 RESID 108 (K): CA 55.086 55.086 55.496 -0.410 RESID 108 (K): CB 35.915 35.915 34.408 1.507 RESID 108 (K): H 8.946 8.946 8.035 0.911 RESID 109 (K): N 125.136 125.136 128.767 -3.631 RESID 109 (K): HA 4.636 4.636 4.505 0.131 RESID 109 (K): CA 55.774 55.774 56.550 -0.776 RESID 109 (K): CB 32.800 32.800 32.703 0.097 RESID 109 (K): H 8.548 8.548 8.541 0.007 RESID 110 (V): N 125.626 125.626 128.188 -2.562 RESID 110 (V): HA 4.076 4.076 4.080 -0.004 RESID 110 (V): CA 61.564 61.564 62.314 -0.750 RESID 110 (V): CB 33.892 33.892 32.687 1.205 RESID 110 (V): H 8.850 8.850 9.039 -0.189 RESID 111 (N): N 126.837 126.837 126.185 0.652 RESID 111 (N): HA 5.288 5.288 5.448 -0.160 RESID 111 (N): CA 53.309 53.309 52.161 1.148 RESID 111 (N): CB 40.469 40.469 39.998 0.471 RESID 111 (N): H 8.711 8.711 8.415 0.296 RESID 112 (I): N 125.729 125.729 124.223 1.506 RESID 112 (I): HA 4.384 4.384 4.391 -0.007 RESID 112 (I): CA 60.189 60.189 61.135 -0.946 RESID 112 (I): CB 41.852 41.852 41.462 0.390 RESID 112 (I): H 8.931 8.931 8.412 0.519 RESID 113 (D): N 122.734 122.734 126.839 -4.105 RESID 113 (D): HA 5.790 5.790 6.009 -0.219 RESID 113 (D): CA 52.205 52.205 53.617 -1.412 RESID 113 (D): CB 43.521 43.521 44.360 -0.839 RESID 113 (D): H 8.116 8.116 8.534 -0.418 RESID 114 (F): N 116.385 116.385 119.254 -2.869 RESID 114 (F): HA 4.703 4.703 4.881 -0.178 RESID 114 (F): CA 56.462 56.462 56.661 -0.199 RESID 114 (F): CB 39.707 39.707 40.786 -1.079 RESID 114 (F): H 8.613 8.613 8.483 0.130 RESID 115 (E): N 124.642 124.642 120.466 4.176 RESID 115 (E): HA 4.793 4.793 4.355 0.438 RESID 115 (E): CA 51.703 51.703 53.474 -1.771 RESID 115 (E): CB 31.125 31.125 29.433 1.692 RESID 115 (E): H 8.591 8.591 8.365 0.226 RESID 116 (P): HA 4.583 4.583 4.229 0.354 RESID 116 (P): CA 62.351 62.351 62.500 -0.149 RESID 116 (P): CB 30.962 30.962 32.277 -1.315 RESID 117 (F): N 116.676 116.676 112.781 3.895 RESID 117 (F): HA 4.194 4.194 4.576 -0.382 RESID 117 (F): CA 58.639 58.639 57.562 1.077 RESID 117 (F): CB 38.752 38.752 40.286 -1.534 RESID 117 (F): H 7.842 7.842 8.262 -0.420 RESID 118 (K): N 118.589 118.589 119.848 -1.259 RESID 118 (K): HA 4.183 4.183 4.287 -0.104 RESID 118 (K): CA 52.334 52.334 52.450 -0.116 RESID 118 (K): CB 34.193 34.193 32.846 1.347 RESID 118 (K): H 6.889 6.889 7.035 -0.146 RESID 119 (P): HA 4.523 4.523 4.497 0.026 RESID 119 (P): CA 62.616 62.616 62.075 0.541 RESID 119 (P): CB 32.172 32.172 32.492 -0.320 RESID 120 (I): N 121.968 121.968 121.128 0.840 RESID 120 (I): HA 3.906 3.906 4.179 -0.273 RESID 120 (I): CA 60.418 60.418 58.928 1.490 RESID 120 (I): CB 38.805 38.805 39.116 -0.311 RESID 120 (I): H 7.440 7.440 7.902 -0.462 RESID 121 (N): N 120.951 120.951 127.199 -6.248 RESID 121 (N): HA 4.632 4.632 4.385 0.247 RESID 121 (N): CA 53.882 53.882 55.174 -1.292 RESID 121 (N): CB 39.298 39.298 38.622 0.676 RESID 121 (N): H 8.112 8.112 8.774 -0.662 RESID 122 (Q): N 118.826 118.826 115.604 3.222 RESID 122 (Q): HA 4.412 4.412 4.482 -0.070 RESID 122 (Q): CA 54.398 54.398 54.724 -0.326 RESID 122 (Q): CB 31.486 31.486 31.703 -0.217 RESID 122 (Q): H 7.009 7.009 7.675 -0.666 RESID 123 (F): N 122.795 122.795 119.667 3.128 RESID 123 (F): HA 4.714 4.714 4.479 0.235 RESID 123 (F): CA 57.207 57.207 58.270 -1.063 RESID 123 (F): CB 39.718 39.718 39.050 0.668 RESID 123 (F): H 8.335 8.335 8.921 -0.586 RESID 124 (M): N 126.990 126.990 126.599 0.391 RESID 124 (M): HA 3.984 3.984 4.443 -0.459 RESID 124 (M): CA 54.799 54.799 54.362 0.437 RESID 124 (M): CB 37.330 37.330 36.264 1.066 RESID 124 (M): H 7.992 7.992 8.442 -0.450 RESID 125 (Y): N 122.216 122.216 124.840 -2.624 RESID 125 (Y): HA 4.904 4.904 4.471 0.433 RESID 125 (Y): CA 56.749 56.749 57.294 -0.545 RESID 125 (Y): CB 41.153 41.153 40.272 0.881 RESID 125 (Y): H 7.552 7.552 8.103 -0.551 RESID 126 (F): N 124.584 124.584 118.800 5.784 RESID 126 (F): HA 4.075 4.075 4.718 -0.643 RESID 126 (F): CA 56.405 56.405 55.684 0.721 RESID 126 (F): CB 44.419 44.419 40.690 3.729 RESID 126 (F): H 8.271 8.271 6.516 1.755 RESID 127 (C): N 124.011 124.011 118.880 5.131 RESID 127 (C): HA 4.796 4.796 4.703 0.093 RESID 127 (C): CA 57.840 57.840 56.180 1.660 RESID 127 (C): CB 25.931 25.931 30.530 -4.599 RESID 127 (C): H 8.442 8.442 8.795 -0.353 RESID 128 (D): N 127.486 127.486 121.676 5.810 RESID 128 (D): HA 5.006 5.006 4.545 0.461 RESID 128 (D): CA 52.506 52.506 54.398 -1.892 RESID 128 (D): CB 44.396 44.396 41.778 2.618 RESID 128 (D): H 8.907 8.907 8.442 0.465 RESID 129 (N): N 119.092 119.092 117.430 1.662 RESID 129 (N): HA 4.664 4.664 4.336 0.328 RESID 129 (N): CA 52.735 52.735 54.522 -1.787 RESID 129 (N): CB 37.902 37.902 37.668 0.234 RESID 129 (N): H 9.136 9.136 8.581 0.555 RESID 130 (K): N 114.367 114.367 113.997 0.370 RESID 130 (K): HA 4.163 4.163 4.426 -0.263 RESID 130 (K): CA 54.226 54.226 55.136 -0.910 RESID 130 (K): CB 34.092 34.092 34.404 -0.312 RESID 130 (K): H 7.115 7.115 7.036 0.079 RESID 131 (F): N 121.117 121.117 121.061 0.056 RESID 131 (F): HA 4.515 4.515 4.618 -0.103 RESID 131 (F): CA 57.150 57.150 58.997 -1.847 RESID 131 (F): CB 39.089 39.089 40.417 -1.328 RESID 131 (F): H 9.291 9.291 8.898 0.393 RESID 132 (H): N 121.897 121.897 125.195 -3.298 RESID 132 (H): HA 4.383 4.383 4.877 -0.494 RESID 132 (H): CA 56.003 56.003 55.619 0.384 RESID 132 (H): CB 28.343 28.343 30.069 -1.726 RESID 132 (H): H 9.026 9.026 8.384 0.642 RESID 133 (T): N 117.915 117.915 117.439 0.476 RESID 133 (T): HA 4.612 4.612 4.720 -0.108 RESID 133 (T): CA 61.679 61.679 61.569 0.110 RESID 133 (T): CB 73.856 73.856 70.745 3.111 RESID 133 (T): H 8.700 8.700 8.410 0.290 RESID 134 (E): N 129.072 129.072 128.538 0.534 RESID 134 (E): HA 3.979 3.979 4.221 -0.242 RESID 134 (E): CA 60.533 60.533 59.112 1.421 RESID 134 (E): CB 27.503 27.503 29.854 -2.351 RESID 134 (E): H 10.805 10.805 8.774 2.031 RESID 135 (A): N 122.099 122.099 122.148 -0.049 RESID 135 (A): HA 4.071 4.071 4.045 0.026 RESID 135 (A): CA 54.513 54.513 55.161 -0.648 RESID 135 (A): CB 18.761 18.761 17.721 1.040 RESID 135 (A): H 8.590 8.590 8.663 -0.073 RESID 136 (L): N 116.720 116.720 118.097 -1.377 RESID 136 (L): HA 4.054 4.054 3.998 0.056 RESID 136 (L): CA 56.577 56.577 57.962 -1.385 RESID 136 (L): CB 41.311 41.311 41.527 -0.216 RESID 136 (L): H 7.471 7.471 7.767 -0.296 RESID 137 (T): N 117.177 117.177 113.039 4.138 RESID 137 (T): HA 4.005 4.005 4.047 -0.042 RESID 137 (T): CA 66.610 66.610 65.442 1.168 RESID 137 (T): CB 67.980 67.980 68.966 -0.986 RESID 137 (T): H 8.044 8.044 7.630 0.414 RESID 138 (A): N 124.719 124.719 123.523 1.196 RESID 138 (A): HA 4.001 4.001 4.212 -0.211 RESID 138 (A): CA 54.914 54.914 54.369 0.545 RESID 138 (A): CB 17.497 17.497 18.915 -1.418 RESID 138 (A): H 7.695 7.695 8.102 -0.407 RESID 139 (L): N 120.059 120.059 120.843 -0.784 RESID 139 (L): HA 3.999 3.999 4.006 -0.007 RESID 139 (L): CA 57.494 57.494 58.155 -0.661 RESID 139 (L): CB 41.812 41.812 40.818 0.994 RESID 139 (L): H 7.345 7.345 8.372 -1.027 RESID 140 (L): N 117.771 117.771 118.914 -1.143 RESID 140 (L): HA 3.957 3.957 4.065 -0.108 RESID 140 (L): CA 56.978 56.978 58.566 -1.588 RESID 140 (L): CB 41.239 41.239 40.764 0.475 RESID 140 (L): H 7.748 7.748 7.871 -0.123 RESID 141 (S): N 114.778 114.778 113.233 1.545 RESID 141 (S): HA 4.107 4.107 4.308 -0.201 RESID 141 (S): CA 60.647 60.647 60.703 -0.056 RESID 141 (S): CB 62.650 62.650 63.079 -0.429 RESID 141 (S): H 7.807 7.807 7.560 0.247 RESID 142 (D): N 121.827 121.827 120.851 0.976 RESID 142 (D): HA 4.358 4.358 4.579 -0.221 RESID 142 (D): CA 56.061 56.061 56.368 -0.307 RESID 142 (D): CB 40.609 40.609 41.199 -0.590 RESID 142 (D): H 7.878 7.878 8.179 -0.301 RESID 143 (L): N 120.220 120.220 119.829 0.391 RESID 143 (L): HA 3.972 3.972 4.276 -0.304 RESID 143 (L): CA 56.462 56.462 56.785 -0.323 RESID 143 (L): CB 42.214 42.214 42.937 -0.723 RESID 143 (L): H 7.846 7.846 8.309 -0.463 N HA C CA CB H RESID 3 (D): -1.092 -0.030 ----- -0.063 -0.853 -0.063 RESID 4 (D): -1.705 -0.515 ----- -0.731 -1.061 -0.348 RESID 5 (P): ----- -0.112 ----- -1.304 -0.227 ----- RESID 6 (S): 1.238 -0.055 ----- -1.223 0.875 -0.223 RESID 7 (A): 1.225 -0.209 ----- -0.617 0.227 0.542 RESID 8 (A): 1.222 -0.201 ----- -1.629 0.150 0.002 RESID 9 (D): 2.353 -0.065 ----- -1.765 0.115 -0.003 RESID 10 (R): 1.146 -0.436 ----- -1.324 -0.617 0.089 RESID 11 (N): 0.789 -0.147 ----- -0.812 -0.513 0.309 RESID 12 (V): 1.105 0.931 ----- -0.523 0.367 0.029 RESID 13 (E): 1.234 -0.692 ----- 5.730 0.790 0.013 RESID 14 (I): 0.052 0.449 ----- -5.334 -1.284 0.519 RESID 15 (W): 3.284 -0.556 ----- 3.003 -0.256 0.650 RESID 16 (K): -3.105 -0.691 ----- 1.871 0.246 0.209 RESID 17 (I): 1.019 -0.287 ----- -0.759 -1.335 -0.841 RESID 18 (K): 2.409 -0.465 ----- 1.435 0.522 0.520 RESID 19 (K): 0.545 -0.492 ----- 0.395 -0.364 -0.005 RESID 20 (L): 1.017 -0.147 ----- 0.056 -0.628 0.333 RESID 21 (I): 0.699 -0.633 ----- 2.616 1.100 0.400 RESID 22 (K): -0.465 -0.345 ----- 0.444 -0.139 -0.347 RESID 23 (S): 0.231 -0.318 ----- 0.382 -1.341 0.291 RESID 24 (L): -0.466 0.347 ----- -1.087 0.053 -0.437 RESID 25 (E): 1.519 -0.300 ----- -0.109 -0.197 0.512 RESID 26 (A): -0.207 -0.295 ----- 0.400 -0.612 -0.220 RESID 27 (A): -2.407 -0.249 ----- -0.533 -0.205 -0.678 RESID 28 (R): 2.286 -0.040 ----- -0.897 0.020 0.535 RESID 29 (G): 2.289 ----- ----- -0.329 ----- -0.237 RESID 30 (N): 3.601 0.007 ----- -1.456 -1.359 -0.062 RESID 31 (G): 4.228 ----- ----- -0.915 ----- -0.581 RESID 32 (T): -1.525 0.401 ----- -0.715 ----- 0.062 RESID 33 (S): -0.402 -0.384 ----- 1.454 0.263 -0.236 RESID 34 (M): 0.511 -0.214 ----- 1.740 0.980 0.417 RESID 35 (I): 6.158 1.959 ----- -0.027 -0.958 1.155 RESID 36 (S): -1.257 -0.142 ----- -0.441 -0.032 0.321 RESID 37 (L): 4.810 0.121 ----- 0.954 -0.058 1.221 RESID 38 (I): 13.476 0.030 ----- 0.105 -2.032 0.269 RESID 39 (I): 1.512 -0.192 ----- -0.888 2.363 0.881 RESID 40 (P): ----- -0.400 ----- 5.672 0.201 ----- RESID 41 (P): ----- -0.558 ----- 3.398 0.371 ----- RESID 42 (K): -4.428 -0.469 ----- 0.622 -1.778 -0.363 RESID 43 (D): 3.637 -0.382 ----- -0.895 -1.820 -0.111 RESID 44 (Q): -1.107 -0.054 ----- -0.651 -0.011 1.182 RESID 45 (I): 2.841 -0.361 ----- -1.189 -1.920 -0.055 RESID 46 (S): -1.044 -0.348 ----- -1.016 -1.472 0.052 RESID 47 (R): 2.989 -0.184 ----- 0.159 0.971 -0.967 RESID 48 (V): 2.575 -0.526 ----- -0.438 -0.160 -0.436 RESID 49 (A): 2.535 -0.134 ----- 0.236 -0.559 1.145 RESID 50 (K): 0.858 -0.204 ----- 0.188 -0.794 -0.549 RESID 51 (M): 3.741 -0.274 ----- 0.295 -1.388 -0.396 RESID 52 (L): 0.156 -0.642 ----- 0.472 -0.198 0.370 RESID 53 (A): 1.537 0.025 ----- -0.520 -0.636 0.341 RESID 54 (D): 5.117 -0.066 ----- -0.141 -1.928 0.422 RESID 55 (E): 2.803 -0.174 ----- -0.386 -0.358 0.544 RESID 56 (F): 1.907 0.365 ----- 0.221 0.290 0.783 RESID 57 (G): 1.391 ----- ----- -0.115 ----- -0.086 RESID 58 (T): 0.621 -0.097 ----- -0.068 -0.109 0.326 RESID 59 (A): 2.113 -0.143 ----- -0.975 0.553 0.575 RESID 60 (S): 0.176 0.512 ----- 1.486 -0.181 -0.126 RESID 61 (N): -1.123 -0.127 ----- -0.904 0.227 -0.459 RESID 62 (I): 2.087 -0.199 ----- 1.019 -0.571 -0.057 RESID 63 (K): 3.749 -0.380 ----- 0.832 0.078 0.053 RESID 64 (S): -4.313 0.078 ----- -0.618 -0.325 -0.415 RESID 65 (R): 3.928 0.435 ----- 0.089 3.292 -0.097 RESID 66 (V): -2.052 -0.085 ----- -0.671 0.879 -0.342 RESID 67 (N): 2.403 0.041 ----- -0.711 -0.198 -0.404 RESID 68 (R): 0.751 -0.358 ----- 0.448 0.592 0.679 RESID 69 (L): -1.289 -0.493 ----- 1.142 -0.295 -0.438 RESID 70 (S): 1.276 -0.151 ----- 0.301 -0.840 -0.331 RESID 71 (V): 2.570 -0.658 ----- 3.459 -0.003 -0.118 RESID 72 (L): -2.710 -0.442 ----- 0.504 -0.961 -0.011 RESID 73 (G): 0.632 ----- ----- 0.031 ----- 0.186 RESID 74 (A): 2.702 0.163 ----- 0.512 -0.797 0.355 RESID 75 (I): 0.539 -0.265 ----- 1.017 0.271 0.845 RESID 76 (T): 4.859 0.276 ----- 0.426 0.130 0.448 RESID 77 (S): 0.117 0.004 ----- 1.113 0.328 0.113 RESID 78 (V): 1.295 -0.138 ----- 1.288 -0.530 -0.447 RESID 79 (Q): 1.370 0.090 ----- -0.345 0.260 0.209 RESID 80 (Q): -1.137 -0.249 ----- -0.401 -0.454 0.179 RESID 81 (R): -0.633 -0.108 ----- -2.191 -1.633 0.109 RESID 82 (L): -1.025 -0.329 ----- -0.698 -0.212 0.189 RESID 83 (K): -4.690 -0.123 ----- -1.385 0.056 -0.450 RESID 84 (L): -1.674 -0.240 ----- -1.626 -0.074 -0.515 RESID 85 (Y): 2.711 -0.079 ----- -1.430 0.421 0.142 RESID 86 (N): 4.789 0.115 ----- -0.347 0.572 0.351 RESID 87 (K): -1.683 -0.095 ----- -0.631 -1.173 -0.133 RESID 88 (V): 6.629 -0.901 ----- 3.328 0.329 -0.033 RESID 89 (P): ----- -0.441 ----- 2.037 0.578 ----- RESID 90 (P): ----- 0.263 ----- 0.855 0.156 ----- RESID 91 (N): -2.591 0.051 ----- -1.150 -0.282 0.815 RESID 92 (G): 2.257 ----- ----- -1.482 ----- 0.552 RESID 93 (L): -7.897 0.163 ----- -0.520 5.459 0.884 RESID 94 (V): -3.028 -0.218 ----- -1.078 -0.255 0.299 RESID 95 (V): 7.650 -1.049 ----- 0.450 0.536 0.536 RESID 96 (Y): 0.875 -0.320 ----- 0.747 -1.079 -0.551 RESID 97 (C): -1.532 -0.208 ----- -1.311 0.806 0.287 RESID 98 (G): -0.086 ----- ----- 0.628 ----- 0.679 RESID 99 (T): 2.752 -0.492 ----- 0.780 -1.112 -0.139 RESID 100 (I): -1.921 -0.059 ----- 0.042 0.090 0.108 RESID 101 (V): -3.497 -0.140 ----- 1.260 -1.720 -0.033 RESID 102 (T): -2.806 -0.045 ----- 0.601 0.672 0.707 RESID 103 (E): 0.337 -0.132 ----- 0.046 -0.332 0.485 RESID 104 (E): -3.186 0.029 ----- 0.136 0.248 -0.095 RESID 105 (G): 1.385 ----- ----- -0.508 ----- 0.174 RESID 106 (K): 0.863 -0.336 ----- 0.000 -0.163 -0.629 RESID 107 (E): -3.203 0.610 ----- -0.783 0.820 -0.330 RESID 108 (K): 3.969 0.043 ----- -0.410 1.507 0.911 RESID 109 (K): -3.631 0.131 ----- -0.776 0.097 0.007 RESID 110 (V): -2.562 -0.004 ----- -0.750 1.205 -0.189 RESID 111 (N): 0.652 -0.160 ----- 1.148 0.471 0.296 RESID 112 (I): 1.506 -0.007 ----- -0.946 0.390 0.519 RESID 113 (D): -4.105 -0.219 ----- -1.412 -0.839 -0.418 RESID 114 (F): -2.869 -0.178 ----- -0.199 -1.079 0.130 RESID 115 (E): 4.176 0.438 ----- -1.771 1.692 0.226 RESID 116 (P): ----- 0.354 ----- -0.149 -1.315 ----- RESID 117 (F): 3.895 -0.382 ----- 1.077 -1.534 -0.420 RESID 118 (K): -1.259 -0.104 ----- -0.116 1.347 -0.146 RESID 119 (P): ----- 0.026 ----- 0.541 -0.320 ----- RESID 120 (I): 0.840 -0.273 ----- 1.490 -0.311 -0.462 RESID 121 (N): -6.248 0.247 ----- -1.292 0.676 -0.662 RESID 122 (Q): 3.222 -0.070 ----- -0.326 -0.217 -0.666 RESID 123 (F): 3.128 0.235 ----- -1.063 0.668 -0.586 RESID 124 (M): 0.391 -0.459 ----- 0.437 1.066 -0.450 RESID 125 (Y): -2.624 0.433 ----- -0.545 0.881 -0.551 RESID 126 (F): 5.784 -0.643 ----- 0.721 3.729 1.755 RESID 127 (C): 5.131 0.093 ----- 1.660 -4.599 -0.353 RESID 128 (D): 5.810 0.461 ----- -1.892 2.618 0.465 RESID 129 (N): 1.662 0.328 ----- -1.787 0.234 0.555 RESID 130 (K): 0.370 -0.263 ----- -0.910 -0.312 0.079 RESID 131 (F): 0.056 -0.103 ----- -1.847 -1.328 0.393 RESID 132 (H): -3.298 -0.494 ----- 0.384 -1.726 0.642 RESID 133 (T): 0.476 -0.108 ----- 0.110 3.111 0.290 RESID 134 (E): 0.534 -0.242 ----- 1.421 -2.351 2.031 RESID 135 (A): -0.049 0.026 ----- -0.648 1.040 -0.073 RESID 136 (L): -1.377 0.056 ----- -1.385 -0.216 -0.296 RESID 137 (T): 4.138 -0.042 ----- 1.168 -0.986 0.414 RESID 138 (A): 1.196 -0.211 ----- 0.545 -1.418 -0.407 RESID 139 (L): -0.784 -0.007 ----- -0.661 0.994 -1.027 RESID 140 (L): -1.143 -0.108 ----- -1.588 0.475 -0.123 RESID 141 (S): 1.545 -0.201 ----- -0.056 -0.429 0.247 RESID 142 (D): 0.976 -0.221 ----- -0.307 -0.590 -0.301 RESID 143 (L): 0.391 -0.304 ----- -0.323 -0.723 -0.463 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 135 Average Difference: -0.755 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 149 Average Difference: 0.117 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 142 Average Difference: 0.015 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 133 Average Difference: 0.084 +/- 1.200 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 135 Average Difference: -0.086 +/- 0.518 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.463 0.501 RESID 2 (A): HA 4.612 4.612 4.777 -0.165 RESID 2 (A): CA 52.292 52.292 51.720 0.572 RESID 2 (A): H 8.065 8.065 8.280 -0.215 RESID 3 (D): N 119.188 119.188 120.315 -1.127 RESID 3 (D): HA 4.610 4.610 4.635 -0.025 RESID 3 (D): CA 53.882 53.882 53.917 -0.035 RESID 3 (D): CB 40.810 40.810 42.559 -1.749 RESID 3 (D): H 8.203 8.203 8.250 -0.047 RESID 4 (D): N 121.607 121.607 122.707 -1.100 RESID 4 (D): HA 4.372 4.372 4.917 -0.545 RESID 4 (D): CA 51.761 51.761 52.227 -0.466 RESID 4 (D): CB 40.910 40.910 42.218 -1.308 RESID 4 (D): H 7.954 7.954 8.473 -0.519 RESID 5 (P): HA 4.252 4.252 4.457 -0.205 RESID 5 (P): CA 63.368 63.368 64.847 -1.479 RESID 5 (P): CB 31.859 31.859 32.117 -0.258 RESID 6 (S): N 115.864 115.864 113.834 2.030 RESID 6 (S): HA 4.252 4.252 4.373 -0.121 RESID 6 (S): CA 58.870 58.870 59.882 -1.012 RESID 6 (S): CB 63.368 63.368 62.592 0.776 RESID 6 (S): H 8.310 8.310 8.106 0.204 RESID 7 (A): N 125.955 125.955 124.085 1.870 RESID 7 (A): HA 3.999 3.999 4.141 -0.142 RESID 7 (A): CA 53.309 53.309 53.959 -0.650 RESID 7 (A): CB 18.551 18.551 17.758 0.793 RESID 7 (A): H 7.854 7.854 8.408 -0.554 RESID 8 (A): N 122.354 122.354 122.520 -0.166 RESID 8 (A): HA 3.797 3.797 4.141 -0.344 RESID 8 (A): CA 53.595 53.595 54.846 -1.251 RESID 8 (A): CB 18.452 18.452 18.243 0.209 RESID 8 (A): H 7.910 7.910 7.821 0.089 RESID 9 (D): N 119.431 119.431 117.796 1.635 RESID 9 (D): HA 4.319 4.319 4.342 -0.023 RESID 9 (D): CA 55.143 55.143 57.306 -2.163 RESID 9 (D): CB 40.623 40.623 40.317 0.306 RESID 9 (D): H 7.970 7.970 7.891 0.079 RESID 10 (R): N 122.263 122.263 120.574 1.689 RESID 10 (R): HA 3.836 3.836 4.279 -0.443 RESID 10 (R): CA 57.781 57.781 58.951 -1.170 RESID 10 (R): CB 29.881 29.881 30.566 -0.685 RESID 10 (R): H 8.036 8.036 8.088 -0.052 RESID 11 (N): N 118.325 118.325 117.751 0.574 RESID 11 (N): HA 4.303 4.303 4.440 -0.137 RESID 11 (N): CA 55.143 55.143 56.020 -0.877 RESID 11 (N): CB 37.802 37.802 38.464 -0.662 RESID 11 (N): H 8.077 8.077 7.712 0.365 RESID 12 (V): N 122.103 122.103 121.012 1.091 RESID 12 (V): HA 3.615 3.615 2.594 1.021 RESID 12 (V): CA 65.621 65.621 66.521 -0.900 RESID 12 (V): CB 31.486 31.486 31.536 -0.050 RESID 12 (V): H 7.741 7.741 8.226 -0.485 RESID 13 (E): N 120.785 120.785 119.559 1.226 RESID 13 (E): HA 3.234 3.234 3.905 -0.671 RESID 13 (E): CA 65.061 65.061 59.296 5.765 RESID 13 (E): CB 29.768 29.768 28.906 0.862 RESID 13 (E): H 7.751 7.751 7.618 0.133 RESID 14 (I): N 120.199 120.199 120.229 -0.030 RESID 14 (I): HA 3.788 3.788 3.296 0.492 RESID 14 (I): CA 58.182 58.182 63.501 -5.319 RESID 14 (I): CB 34.994 34.994 36.253 -1.259 RESID 14 (I): H 7.650 7.650 7.127 0.523 RESID 15 (W): N 120.828 120.828 117.580 3.248 RESID 15 (W): HA 4.053 4.053 4.589 -0.536 RESID 15 (W): CA 60.590 60.590 57.587 3.003 RESID 15 (W): CB 28.444 28.444 28.682 -0.238 RESID 15 (W): H 7.759 7.759 7.087 0.672 RESID 16 (K): N 119.063 119.063 122.212 -3.149 RESID 16 (K): HA 3.490 3.490 4.165 -0.675 RESID 16 (K): CA 59.969 59.969 58.178 1.791 RESID 16 (K): CB 32.178 32.178 31.995 0.183 RESID 16 (K): H 7.963 7.963 7.716 0.247 RESID 17 (I): N 120.609 120.609 119.498 1.111 RESID 17 (I): HA 3.611 3.611 3.835 -0.224 RESID 17 (I): CA 63.456 63.456 64.480 -1.024 RESID 17 (I): CB 36.298 36.298 37.499 -1.201 RESID 17 (I): H 7.630 7.630 8.446 -0.816 RESID 18 (K): N 121.687 121.687 118.936 2.751 RESID 18 (K): HA 3.583 3.583 4.013 -0.430 RESID 18 (K): CA 60.930 60.930 59.498 1.432 RESID 18 (K): CB 32.082 32.082 31.532 0.550 RESID 18 (K): H 8.297 8.297 7.786 0.511 RESID 19 (K): N 119.253 119.253 118.542 0.711 RESID 19 (K): HA 3.617 3.617 4.135 -0.518 RESID 19 (K): CA 58.985 58.985 58.595 0.390 RESID 19 (K): CB 31.859 31.859 32.340 -0.481 RESID 19 (K): H 7.685 7.685 7.695 -0.010 RESID 20 (L): N 123.001 123.001 121.914 1.087 RESID 20 (L): HA 3.825 3.825 4.109 -0.284 RESID 20 (L): CA 57.781 57.781 57.477 0.304 RESID 20 (L): CB 41.411 41.411 41.803 -0.392 RESID 20 (L): H 7.509 7.509 7.226 0.283 RESID 21 (I): N 119.392 119.392 119.209 0.183 RESID 21 (I): HA 3.070 3.070 3.729 -0.659 RESID 21 (I): CA 66.495 66.495 62.897 3.598 RESID 21 (I): CB 38.203 38.203 37.101 1.102 RESID 21 (I): H 8.474 8.474 8.346 0.128 RESID 22 (K): N 117.524 117.524 118.581 -1.057 RESID 22 (K): HA 3.806 3.806 4.098 -0.292 RESID 22 (K): CA 58.813 58.813 58.498 0.315 RESID 22 (K): CB 31.887 31.887 32.101 -0.214 RESID 22 (K): H 7.300 7.300 7.641 -0.341 RESID 23 (S): N 114.880 114.880 114.150 0.730 RESID 23 (S): HA 4.008 4.008 4.311 -0.303 RESID 23 (S): CA 61.106 61.106 60.348 0.758 RESID 23 (S): CB 62.587 62.587 64.008 -1.421 RESID 23 (S): H 7.653 7.653 7.487 0.166 RESID 24 (L): N 121.607 121.607 122.911 -1.304 RESID 24 (L): HA 3.872 3.872 3.438 0.434 RESID 24 (L): CA 56.863 56.863 57.566 -0.703 RESID 24 (L): CB 41.289 41.289 41.228 0.061 RESID 24 (L): H 8.158 8.158 7.856 0.302 RESID 25 (E): N 119.392 119.392 117.603 1.789 RESID 25 (E): HA 3.881 3.881 4.153 -0.272 RESID 25 (E): CA 58.583 58.583 58.694 -0.112 RESID 25 (E): CB 29.180 29.180 29.357 -0.177 RESID 25 (E): H 8.344 8.344 7.779 0.565 RESID 26 (A): N 119.228 119.228 120.049 -0.821 RESID 26 (A): HA 4.117 4.117 4.377 -0.260 RESID 26 (A): CA 51.990 51.990 51.867 0.123 RESID 26 (A): CB 18.953 18.953 19.329 -0.376 RESID 26 (A): H 7.154 7.154 7.444 -0.290 RESID 27 (A): N 121.417 121.417 122.936 -1.519 RESID 27 (A): HA 4.070 4.070 4.262 -0.192 RESID 27 (A): CA 52.468 52.468 53.130 -0.662 RESID 27 (A): CB 19.303 19.303 19.377 -0.074 RESID 27 (A): H 6.833 6.833 7.670 -0.837 RESID 28 (R): N 123.986 123.986 122.439 1.547 RESID 28 (R): HA 4.496 4.496 4.462 0.034 RESID 28 (R): CA 54.169 54.169 55.111 -0.942 RESID 28 (R): CB 32.961 32.961 32.620 0.341 RESID 28 (R): H 8.679 8.679 8.397 0.282 RESID 29 (G): N 109.466 109.466 108.040 1.426 RESID 29 (G): CA 44.389 44.389 44.950 -0.561 RESID 29 (G): H 8.091 8.091 8.238 -0.147 RESID 30 (N): N 120.048 120.048 117.252 2.796 RESID 30 (N): HA 4.655 4.655 4.585 0.070 RESID 30 (N): CA 51.629 51.629 53.096 -1.466 RESID 30 (N): CB 37.802 37.802 39.074 -1.272 RESID 30 (N): H 8.419 8.419 8.480 -0.061 RESID 31 (G): N 110.450 110.450 105.724 4.726 RESID 31 (G): CA 44.686 44.686 45.560 -0.874 RESID 31 (G): H 8.071 8.071 8.589 -0.518 RESID 32 (T): N 112.929 112.929 116.617 -3.688 RESID 32 (T): HA 4.993 4.993 4.571 0.422 RESID 32 (T): CA 59.598 59.598 60.322 -0.724 RESID 32 (T): H 7.747 7.747 7.713 0.034 RESID 33 (S): N 115.208 115.208 116.140 -0.932 RESID 33 (S): HA 4.335 4.335 4.704 -0.369 RESID 33 (S): CA 58.067 58.067 57.280 0.787 RESID 33 (S): CB 64.572 64.572 64.328 0.244 RESID 33 (S): H 7.701 7.701 8.516 -0.815 RESID 34 (M): N 120.869 120.869 121.955 -1.086 RESID 34 (M): HA 4.666 4.666 4.915 -0.249 RESID 34 (M): CA 54.799 54.799 53.017 1.782 RESID 34 (M): CB 34.700 34.700 33.849 0.851 RESID 34 (M): H 8.679 8.679 8.409 0.270 RESID 35 (I): N 126.806 126.806 120.140 6.666 RESID 35 (I): HA 5.170 5.170 3.220 1.950 RESID 35 (I): CA 59.902 59.902 60.019 -0.117 RESID 35 (I): CB 39.673 39.673 41.137 -1.464 RESID 35 (I): H 9.562 9.562 8.189 1.373 RESID 36 (S): N 122.217 122.217 123.156 -0.939 RESID 36 (S): HA 4.968 4.968 5.031 -0.063 RESID 36 (S): CA 56.602 56.602 56.809 -0.207 RESID 36 (S): CB 64.572 64.572 63.924 0.648 RESID 36 (S): H 8.422 8.422 8.056 0.366 RESID 37 (L): N 128.938 128.938 125.323 3.615 RESID 37 (L): HA 4.981 4.981 4.901 0.080 RESID 37 (L): CA 53.481 53.481 52.483 0.999 RESID 37 (L): CB 45.376 45.376 45.604 -0.228 RESID 37 (L): H 8.916 8.916 7.605 1.311 RESID 38 (I): N 128.296 128.296 115.107 13.189 RESID 38 (I): HA 4.972 4.972 4.985 -0.013 RESID 38 (I): CA 59.845 59.845 59.738 0.107 RESID 38 (I): CB 39.005 39.005 41.135 -2.130 RESID 38 (I): H 8.740 8.740 8.495 0.245 RESID 39 (I): N 125.429 125.429 123.568 1.861 RESID 39 (I): HA 4.399 4.399 4.606 -0.207 RESID 39 (I): CA 57.723 57.723 58.642 -0.919 RESID 39 (I): CB 40.661 40.661 38.310 2.351 RESID 39 (I): H 8.960 8.960 8.156 0.804 RESID 40 (P): HA 4.407 4.407 4.792 -0.385 RESID 40 (P): CA 67.182 67.182 61.556 5.626 RESID 40 (P): CB 31.372 31.372 31.096 0.276 RESID 41 (P): HA 3.821 3.821 4.393 -0.572 RESID 41 (P): CA 67.815 67.815 64.491 3.324 RESID 41 (P): CB 32.177 32.177 31.791 0.386 RESID 42 (K): N 113.683 113.683 116.377 -2.694 RESID 42 (K): HA 3.956 3.956 4.493 -0.537 RESID 42 (K): CA 56.806 56.806 55.271 1.535 RESID 42 (K): CB 30.182 30.182 31.605 -1.423 RESID 42 (K): H 8.004 8.004 8.338 -0.334 RESID 43 (D): N 121.628 121.628 118.796 2.832 RESID 43 (D): HA 4.435 4.435 4.840 -0.405 RESID 43 (D): CA 52.506 52.506 53.393 -0.887 RESID 43 (D): CB 42.215 42.215 43.677 -1.462 RESID 43 (D): H 7.290 7.290 7.465 -0.175 RESID 44 (Q): N 117.587 117.587 118.146 -0.559 RESID 44 (Q): HA 4.537 4.537 4.605 -0.068 RESID 44 (Q): CA 53.939 53.939 54.678 -0.740 RESID 44 (Q): CB 31.544 31.544 30.874 0.670 RESID 44 (Q): H 9.610 9.610 8.420 1.190 RESID 45 (I): N 126.939 126.939 124.083 2.856 RESID 45 (I): HA 3.301 3.301 3.654 -0.353 RESID 45 (I): CA 63.284 63.284 63.908 -0.624 RESID 45 (I): CB 35.633 35.633 37.688 -2.055 RESID 45 (I): H 8.806 8.806 9.072 -0.266 RESID 46 (S): N 113.239 113.239 114.753 -1.514 RESID 46 (S): HA 3.931 3.931 4.201 -0.270 RESID 46 (S): CA 60.762 60.762 61.881 -1.119 RESID 46 (S): CB 61.464 61.464 62.788 -1.324 RESID 46 (S): H 8.476 8.476 8.471 0.005 RESID 47 (R): N 124.530 124.530 121.911 2.619 RESID 47 (R): HA 3.791 3.791 4.022 -0.231 RESID 47 (R): CA 58.927 58.927 58.759 0.168 RESID 47 (R): CB 30.583 30.583 29.609 0.974 RESID 47 (R): H 6.731 6.731 7.652 -0.921 RESID 48 (V): N 121.935 121.935 119.811 2.124 RESID 48 (V): HA 3.147 3.147 3.684 -0.537 RESID 48 (V): CA 66.208 66.208 66.702 -0.494 RESID 48 (V): CB 31.468 31.468 31.358 0.110 RESID 48 (V): H 7.257 7.257 7.792 -0.535 RESID 49 (A): N 122.345 122.345 119.353 2.992 RESID 49 (A): HA 3.882 3.882 4.017 -0.135 RESID 49 (A): CA 55.143 55.143 54.933 0.210 RESID 49 (A): CB 17.650 17.650 18.273 -0.623 RESID 49 (A): H 8.864 8.864 7.713 1.151 RESID 50 (K): N 120.376 120.376 119.814 0.562 RESID 50 (K): HA 3.903 3.903 4.145 -0.242 RESID 50 (K): CA 58.927 58.927 58.688 0.239 RESID 50 (K): CB 31.586 31.586 32.384 -0.798 RESID 50 (K): H 7.380 7.380 7.727 -0.347 RESID 51 (M): N 121.641 121.641 118.056 3.585 RESID 51 (M): HA 3.935 3.935 4.173 -0.238 RESID 51 (M): CA 58.927 58.927 58.713 0.214 RESID 51 (M): CB 30.734 30.734 32.103 -1.369 RESID 51 (M): H 7.508 7.508 8.268 -0.760 RESID 52 (L): N 120.125 120.125 119.983 0.142 RESID 52 (L): HA 3.657 3.657 4.271 -0.614 RESID 52 (L): CA 57.437 57.437 57.068 0.369 RESID 52 (L): CB 41.554 41.554 41.605 -0.051 RESID 52 (L): H 8.203 8.203 7.813 0.390 RESID 53 (A): N 123.639 123.639 122.387 1.252 RESID 53 (A): HA 3.945 3.945 3.874 0.071 RESID 53 (A): CA 54.799 54.799 55.420 -0.621 RESID 53 (A): CB 17.249 17.249 17.681 -0.432 RESID 53 (A): H 7.775 7.775 7.481 0.294 RESID 54 (D): N 123.165 123.165 118.204 4.961 RESID 54 (D): HA 4.329 4.329 4.413 -0.084 RESID 54 (D): CA 57.207 57.207 57.540 -0.333 RESID 54 (D): CB 39.105 39.105 40.912 -1.807 RESID 54 (D): H 8.156 8.156 7.696 0.460 RESID 55 (E): N 122.017 122.017 119.171 2.846 RESID 55 (E): HA 3.876 3.876 4.045 -0.169 RESID 55 (E): CA 58.583 58.583 58.950 -0.367 RESID 55 (E): CB 29.019 29.019 29.409 -0.390 RESID 55 (E): H 8.221 8.221 7.635 0.586 RESID 56 (F): N 123.334 123.334 121.123 2.211 RESID 56 (F): HA 4.681 4.681 4.286 0.395 RESID 56 (F): CA 61.515 61.515 61.285 0.230 RESID 56 (F): CB 39.212 39.212 38.922 0.291 RESID 56 (F): H 8.711 8.711 8.289 0.422 RESID 57 (G): N 107.156 107.156 105.368 1.788 RESID 57 (G): CA 47.483 47.483 47.625 -0.142 RESID 57 (G): H 7.985 7.985 8.066 -0.081 RESID 58 (T): N 118.940 118.940 117.757 1.183 RESID 58 (T): HA 4.062 4.062 4.179 -0.117 RESID 58 (T): CA 65.406 65.406 66.097 -0.691 RESID 58 (T): CB 68.408 68.408 68.629 -0.221 RESID 58 (T): H 7.992 7.992 7.804 0.188 RESID 59 (A): N 126.365 126.365 124.575 1.790 RESID 59 (A): HA 3.928 3.928 4.173 -0.245 RESID 59 (A): CA 53.939 53.939 54.754 -0.815 RESID 59 (A): CB 18.151 18.151 18.167 -0.016 RESID 59 (A): H 8.351 8.351 7.561 0.790 RESID 60 (S): N 112.435 112.435 112.018 0.417 RESID 60 (S): HA 4.632 4.632 4.160 0.472 RESID 60 (S): CA 61.220 61.220 60.424 0.796 RESID 60 (S): CB 62.686 62.686 62.784 -0.098 RESID 60 (S): H 7.459 7.459 7.618 -0.159 RESID 61 (N): N 116.971 116.971 118.049 -1.078 RESID 61 (N): HA 4.513 4.513 4.708 -0.195 RESID 61 (N): CA 53.022 53.022 53.818 -0.796 RESID 61 (N): CB 39.005 39.005 39.164 -0.159 RESID 61 (N): H 7.372 7.372 7.515 -0.143 RESID 62 (I): N 123.980 123.980 122.235 1.745 RESID 62 (I): HA 3.636 3.636 3.887 -0.251 RESID 62 (I): CA 63.428 63.428 62.383 1.046 RESID 62 (I): CB 38.430 38.430 39.152 -0.722 RESID 62 (I): H 7.461 7.461 7.419 0.042 RESID 63 (K): N 128.982 128.982 127.551 1.431 RESID 63 (K): HA 3.797 3.797 4.076 -0.279 RESID 63 (K): CA 58.698 58.698 58.474 0.224 RESID 63 (K): CB 32.706 32.706 32.423 0.283 RESID 63 (K): H 8.417 8.417 8.543 -0.126 RESID 64 (S): N 114.306 114.306 117.894 -3.588 RESID 64 (S): HA 4.616 4.616 4.559 0.057 RESID 64 (S): CA 56.749 56.749 57.407 -0.658 RESID 64 (S): CB 62.962 62.962 63.427 -0.465 RESID 64 (S): H 7.599 7.599 8.050 -0.451 RESID 65 (R): N 132.125 132.125 128.082 4.043 RESID 65 (R): HA 4.306 4.306 3.904 0.402 RESID 65 (R): CA 59.902 59.902 59.854 0.048 RESID 65 (R): CB 33.098 33.098 29.815 3.283 RESID 65 (R): H 8.689 8.689 8.873 -0.184 RESID 66 (V): N 116.947 116.947 119.041 -2.094 RESID 66 (V): HA 3.551 3.551 3.614 -0.063 RESID 66 (V): CA 65.463 65.463 66.317 -0.854 RESID 66 (V): CB 31.586 31.586 30.746 0.840 RESID 66 (V): H 7.946 7.946 8.290 -0.344 RESID 67 (N): N 119.499 119.499 117.155 2.344 RESID 67 (N): HA 4.412 4.412 4.341 0.071 RESID 67 (N): CA 55.373 55.373 56.143 -0.770 RESID 67 (N): CB 38.036 38.036 38.135 -0.099 RESID 67 (N): H 7.386 7.386 7.784 -0.398 RESID 68 (R): N 122.132 122.132 121.514 0.618 RESID 68 (R): HA 3.594 3.594 3.907 -0.313 RESID 68 (R): CA 59.798 59.798 59.439 0.359 RESID 68 (R): CB 30.559 30.559 30.124 0.435 RESID 68 (R): H 8.566 8.566 7.558 1.008 RESID 69 (L): N 116.564 116.564 118.766 -2.202 RESID 69 (L): HA 3.783 3.783 4.086 -0.303 RESID 69 (L): CA 57.895 57.895 57.673 0.222 RESID 69 (L): CB 40.609 40.609 40.737 -0.128 RESID 69 (L): H 8.167 8.167 8.633 -0.466 RESID 70 (S): N 116.805 116.805 113.188 3.617 RESID 70 (S): HA 4.132 4.132 4.223 -0.091 RESID 70 (S): CA 61.450 61.450 61.684 -0.234 RESID 70 (S): CB 62.635 62.635 62.895 -0.261 RESID 70 (S): H 7.589 7.589 7.488 0.101 RESID 71 (V): N 124.991 124.991 120.987 4.004 RESID 71 (V): HA 3.483 3.483 4.006 -0.523 RESID 71 (V): CA 66.839 66.839 64.197 2.642 RESID 71 (V): CB 31.649 31.649 31.758 -0.109 RESID 71 (V): H 7.934 7.934 7.867 0.067 RESID 72 (L): N 118.680 118.680 121.776 -3.096 RESID 72 (L): HA 3.721 3.721 4.159 -0.438 RESID 72 (L): CA 58.239 58.239 57.678 0.561 RESID 72 (L): CB 40.298 40.298 41.338 -1.040 RESID 72 (L): H 8.354 8.354 8.599 -0.245 RESID 73 (G): N 106.674 106.674 105.987 0.687 RESID 73 (G): CA 46.945 46.945 46.991 -0.046 RESID 73 (G): H 8.052 8.052 8.202 -0.150 RESID 74 (A): N 127.313 127.313 124.403 2.910 RESID 74 (A): HA 4.153 4.153 3.995 0.158 RESID 74 (A): CA 55.373 55.373 54.835 0.538 RESID 74 (A): CB 17.806 17.806 18.626 -0.820 RESID 74 (A): H 7.784 7.784 7.434 0.350 RESID 75 (I): N 119.310 119.310 118.859 0.451 RESID 75 (I): HA 3.362 3.362 3.649 -0.287 RESID 75 (I): CA 66.610 66.610 65.606 1.004 RESID 75 (I): CB 38.424 38.424 37.933 0.491 RESID 75 (I): H 8.638 8.638 7.827 0.811 RESID 76 (T): N 116.205 116.205 112.904 3.301 RESID 76 (T): HA 4.227 4.227 3.878 0.349 RESID 76 (T): CA 66.782 66.782 66.290 0.492 RESID 76 (T): CB 68.478 68.478 67.913 0.565 RESID 76 (T): H 8.317 8.317 7.866 0.451 RESID 77 (S): N 118.405 118.405 117.671 0.734 RESID 77 (S): HA 4.173 4.173 4.260 -0.087 RESID 77 (S): CA 62.482 62.482 61.036 1.446 RESID 77 (S): CB 63.484 63.484 62.886 0.598 RESID 77 (S): H 7.843 7.843 7.763 0.080 RESID 78 (V): N 124.171 124.171 122.550 1.621 RESID 78 (V): HA 3.573 3.573 3.688 -0.115 RESID 78 (V): CA 66.724 66.724 66.728 -0.004 RESID 78 (V): CB 30.984 30.984 31.246 -0.262 RESID 78 (V): H 8.153 8.153 8.325 -0.172 RESID 79 (Q): N 120.008 120.008 118.424 1.584 RESID 79 (Q): HA 3.929 3.929 3.860 0.069 RESID 79 (Q): CA 59.386 59.386 59.541 -0.155 RESID 79 (Q): CB 28.779 28.779 28.260 0.519 RESID 79 (Q): H 8.688 8.688 8.581 0.107 RESID 80 (Q): N 116.870 116.870 117.642 -0.772 RESID 80 (Q): HA 3.775 3.775 4.063 -0.288 RESID 80 (Q): CA 58.526 58.526 59.022 -0.496 RESID 80 (Q): CB 27.977 27.977 28.315 -0.338 RESID 80 (Q): H 7.850 7.850 7.874 -0.024 RESID 81 (R): N 119.074 119.074 120.768 -1.694 RESID 81 (R): HA 3.992 3.992 4.115 -0.123 RESID 81 (R): CA 56.634 56.634 58.975 -2.341 RESID 81 (R): CB 28.322 28.322 30.120 -1.798 RESID 81 (R): H 7.520 7.520 7.814 -0.294 RESID 82 (L): N 117.238 117.238 118.566 -1.328 RESID 82 (L): HA 3.891 3.891 4.275 -0.384 RESID 82 (L): CA 57.437 57.437 57.728 -0.291 RESID 82 (L): CB 40.810 40.810 41.214 -0.404 RESID 82 (L): H 8.189 8.189 8.300 -0.111 RESID 83 (K): N 114.899 114.899 117.795 -2.896 RESID 83 (K): HA 3.945 3.945 4.066 -0.121 RESID 83 (K): CA 57.666 57.666 58.739 -1.073 RESID 83 (K): CB 31.987 31.987 32.266 -0.279 RESID 83 (K): H 7.064 7.064 7.415 -0.351 RESID 84 (L): N 117.840 117.840 117.966 -0.126 RESID 84 (L): HA 3.873 3.873 4.069 -0.196 RESID 84 (L): CA 55.315 55.315 55.288 0.027 RESID 84 (L): CB 40.929 40.929 41.467 -0.538 RESID 84 (L): H 7.271 7.271 7.776 -0.505 RESID 85 (Y): N 119.720 119.720 116.940 2.780 RESID 85 (Y): HA 4.255 4.255 4.628 -0.373 RESID 85 (Y): CA 58.067 58.067 56.141 1.926 RESID 85 (Y): CB 39.068 39.068 36.343 2.725 RESID 85 (Y): H 7.633 7.633 7.103 0.530 RESID 86 (N): N 119.638 119.638 118.295 1.343 RESID 86 (N): HA 4.474 4.474 4.458 0.016 RESID 86 (N): CA 53.882 53.882 55.601 -1.719 RESID 86 (N): CB 38.742 38.742 38.944 -0.202 RESID 86 (N): H 8.622 8.622 8.330 0.292 RESID 87 (K): N 116.321 116.321 118.055 -1.734 RESID 87 (K): HA 4.498 4.498 4.356 0.142 RESID 87 (K): CA 54.169 54.169 55.880 -1.711 RESID 87 (K): CB 34.673 34.673 34.471 0.202 RESID 87 (K): H 7.631 7.631 7.731 -0.100 RESID 88 (V): N 125.141 125.141 117.942 7.199 RESID 88 (V): HA 3.622 3.622 4.506 -0.884 RESID 88 (V): CA 61.966 61.966 58.067 3.899 RESID 88 (V): CB 32.288 32.288 31.861 0.427 RESID 88 (V): H 8.357 8.357 8.265 0.092 RESID 89 (P): HA 4.253 4.253 4.699 -0.446 RESID 89 (P): CA 63.340 63.340 61.295 2.045 RESID 89 (P): CB 31.554 31.554 31.021 0.533 RESID 90 (P): HA 4.500 4.500 4.225 0.275 RESID 90 (P): CA 65.979 65.979 65.069 0.910 RESID 90 (P): CB 32.188 32.188 32.047 0.141 RESID 91 (N): N 112.735 112.735 115.665 -2.930 RESID 91 (N): HA 4.655 4.655 4.551 0.104 RESID 91 (N): CA 51.875 51.875 53.278 -1.403 RESID 91 (N): CB 37.443 37.443 37.864 -0.421 RESID 91 (N): H 9.163 9.163 8.328 0.835 RESID 92 (G): N 108.893 108.893 106.655 2.238 RESID 92 (G): CA 43.441 43.441 44.845 -1.404 RESID 92 (G): H 7.898 7.898 7.181 0.717 RESID 93 (L): N 117.751 117.751 126.494 -8.743 RESID 93 (L): HA 4.324 4.324 4.236 0.088 RESID 93 (L): CA 53.767 53.767 54.209 -0.442 RESID 93 (L): CB 47.527 47.527 42.130 5.397 RESID 93 (L): H 8.508 8.508 7.653 0.855 RESID 94 (V): N 126.296 126.296 128.317 -2.021 RESID 94 (V): HA 4.350 4.350 4.653 -0.303 RESID 94 (V): CA 60.475 60.475 61.436 -0.961 RESID 94 (V): CB 32.168 32.168 32.688 -0.520 RESID 94 (V): H 8.168 8.168 7.895 0.273 RESID 95 (V): N 125.531 125.531 117.615 7.916 RESID 95 (V): HA 4.140 4.140 5.182 -1.042 RESID 95 (V): CA 60.303 60.303 59.659 0.644 RESID 95 (V): CB 35.195 35.195 34.644 0.551 RESID 95 (V): H 8.744 8.744 8.210 0.534 RESID 96 (Y): N 123.577 123.577 122.937 0.640 RESID 96 (Y): HA 5.332 5.332 5.574 -0.242 RESID 96 (Y): CA 56.577 56.577 55.984 0.593 RESID 96 (Y): CB 40.620 40.620 41.544 -0.924 RESID 96 (Y): H 8.698 8.698 9.219 -0.521 RESID 97 (C): N 120.144 120.144 122.552 -2.408 RESID 97 (C): HA 5.548 5.548 5.820 -0.272 RESID 97 (C): CA 56.577 56.577 57.135 -0.558 RESID 97 (C): CB 31.786 31.786 30.526 1.260 RESID 97 (C): H 8.796 8.796 8.347 0.449 RESID 98 (G): N 112.534 112.534 112.391 0.143 RESID 98 (G): CA 45.798 45.798 45.405 0.393 RESID 98 (G): H 8.776 8.776 8.342 0.434 RESID 99 (T): N 119.083 119.083 116.830 2.253 RESID 99 (T): HA 4.821 4.821 5.402 -0.581 RESID 99 (T): CA 62.294 62.294 61.521 0.773 RESID 99 (T): CB 69.781 69.781 70.828 -1.047 RESID 99 (T): H 8.168 8.168 8.414 -0.246 RESID 100 (I): N 122.250 122.250 124.204 -1.954 RESID 100 (I): HA 4.577 4.577 4.676 -0.099 RESID 100 (I): CA 58.583 58.583 58.696 -0.113 RESID 100 (I): CB 40.509 40.509 40.242 0.267 RESID 100 (I): H 8.838 8.838 8.555 0.283 RESID 101 (V): N 120.622 120.622 124.225 -3.603 RESID 101 (V): HA 4.650 4.650 4.888 -0.238 RESID 101 (V): CA 60.590 60.590 59.157 1.433 RESID 101 (V): CB 32.889 32.889 34.637 -1.748 RESID 101 (V): H 8.310 8.310 8.363 -0.053 RESID 102 (T): N 118.661 118.661 120.242 -1.581 RESID 102 (T): HA 4.658 4.658 4.552 0.106 RESID 102 (T): CA 60.590 60.590 60.632 -0.042 RESID 102 (T): CB 71.189 71.189 70.088 1.101 RESID 102 (T): H 8.867 8.867 8.135 0.732 RESID 103 (E): N 121.906 121.906 120.641 1.265 RESID 103 (E): HA 3.918 3.918 4.087 -0.169 RESID 103 (E): CA 58.927 58.927 59.060 -0.133 RESID 103 (E): CB 28.930 28.930 29.461 -0.531 RESID 103 (E): H 9.243 9.243 8.825 0.418 RESID 104 (E): N 116.013 116.013 118.098 -2.085 RESID 104 (E): HA 4.174 4.174 4.154 0.020 RESID 104 (E): CA 56.233 56.233 56.129 0.104 RESID 104 (E): CB 29.467 29.467 29.325 0.142 RESID 104 (E): H 7.716 7.716 7.923 -0.207 RESID 105 (G): N 109.001 109.001 107.271 1.730 RESID 105 (G): CA 44.705 44.705 45.139 -0.434 RESID 105 (G): H 8.045 8.045 7.776 0.269 RESID 106 (K): N 119.559 119.559 119.972 -0.413 RESID 106 (K): HA 4.331 4.331 4.454 -0.123 RESID 106 (K): CA 54.455 54.455 54.856 -0.401 RESID 106 (K): CB 33.422 33.422 32.464 0.958 RESID 106 (K): H 6.924 6.924 7.845 -0.921 RESID 107 (E): N 121.771 121.771 125.255 -3.484 RESID 107 (E): HA 4.954 4.954 4.328 0.626 RESID 107 (E): CA 55.602 55.602 56.762 -1.160 RESID 107 (E): CB 31.285 31.285 30.676 0.609 RESID 107 (E): H 8.371 8.371 8.672 -0.301 RESID 108 (K): N 125.216 125.216 123.087 2.129 RESID 108 (K): HA 4.440 4.440 4.479 -0.039 RESID 108 (K): CA 55.086 55.086 55.296 -0.210 RESID 108 (K): CB 35.915 35.915 34.729 1.186 RESID 108 (K): H 8.946 8.946 8.356 0.590 RESID 109 (K): N 125.136 125.136 128.148 -3.012 RESID 109 (K): HA 4.636 4.636 4.476 0.160 RESID 109 (K): CA 55.774 55.774 55.986 -0.212 RESID 109 (K): CB 32.800 32.800 32.413 0.387 RESID 109 (K): H 8.548 8.548 8.602 -0.054 RESID 110 (V): N 125.626 125.626 127.995 -2.369 RESID 110 (V): HA 4.076 4.076 4.135 -0.059 RESID 110 (V): CA 61.564 61.564 62.158 -0.594 RESID 110 (V): CB 33.892 33.892 32.095 1.797 RESID 110 (V): H 8.850 8.850 9.036 -0.186 RESID 111 (N): N 126.837 126.837 126.155 0.682 RESID 111 (N): HA 5.288 5.288 5.453 -0.165 RESID 111 (N): CA 53.309 53.309 52.131 1.178 RESID 111 (N): CB 40.469 40.469 40.262 0.207 RESID 111 (N): H 8.711 8.711 8.383 0.328 RESID 112 (I): N 125.729 125.729 124.244 1.485 RESID 112 (I): HA 4.384 4.384 4.384 0.000 RESID 112 (I): CA 60.189 60.189 61.133 -0.944 RESID 112 (I): CB 41.852 41.852 41.340 0.512 RESID 112 (I): H 8.931 8.931 8.472 0.459 RESID 113 (D): N 122.734 122.734 127.138 -4.404 RESID 113 (D): HA 5.790 5.790 5.959 -0.169 RESID 113 (D): CA 52.205 52.205 53.341 -1.136 RESID 113 (D): CB 43.521 43.521 44.173 -0.652 RESID 113 (D): H 8.116 8.116 8.564 -0.448 RESID 114 (F): N 116.385 116.385 119.364 -2.979 RESID 114 (F): HA 4.703 4.703 4.731 -0.028 RESID 114 (F): CA 56.462 56.462 56.431 0.031 RESID 114 (F): CB 39.707 39.707 40.373 -0.666 RESID 114 (F): H 8.613 8.613 8.285 0.328 RESID 115 (E): N 124.642 124.642 120.268 4.374 RESID 115 (E): HA 4.793 4.793 4.400 0.393 RESID 115 (E): CA 51.703 51.703 53.024 -1.321 RESID 115 (E): CB 31.125 31.125 29.593 1.532 RESID 115 (E): H 8.591 8.591 8.263 0.328 RESID 116 (P): HA 4.583 4.583 4.234 0.349 RESID 116 (P): CA 62.351 62.351 62.453 -0.102 RESID 116 (P): CB 30.962 30.962 32.361 -1.399 RESID 117 (F): N 116.676 116.676 111.832 4.844 RESID 117 (F): HA 4.194 4.194 4.669 -0.475 RESID 117 (F): CA 58.639 58.639 57.880 0.759 RESID 117 (F): CB 38.752 38.752 40.024 -1.272 RESID 117 (F): H 7.842 7.842 8.275 -0.433 RESID 118 (K): N 118.589 118.589 119.045 -0.456 RESID 118 (K): HA 4.183 4.183 4.353 -0.170 RESID 118 (K): CA 52.334 52.334 52.541 -0.207 RESID 118 (K): CB 34.193 34.193 32.852 1.341 RESID 118 (K): H 6.889 6.889 7.024 -0.135 RESID 119 (P): HA 4.523 4.523 4.521 0.002 RESID 119 (P): CA 62.616 62.616 62.008 0.608 RESID 119 (P): CB 32.172 32.172 32.480 -0.308 RESID 120 (I): N 121.968 121.968 121.594 0.374 RESID 120 (I): HA 3.906 3.906 4.201 -0.295 RESID 120 (I): CA 60.418 60.418 58.437 1.982 RESID 120 (I): CB 38.805 38.805 38.474 0.331 RESID 120 (I): H 7.440 7.440 7.691 -0.251 RESID 121 (N): N 120.951 120.951 127.160 -6.209 RESID 121 (N): HA 4.632 4.632 4.371 0.261 RESID 121 (N): CA 53.882 53.882 55.240 -1.358 RESID 121 (N): CB 39.298 39.298 38.614 0.684 RESID 121 (N): H 8.112 8.112 8.760 -0.648 RESID 122 (Q): N 118.826 118.826 115.954 2.872 RESID 122 (Q): HA 4.412 4.412 4.477 -0.065 RESID 122 (Q): CA 54.398 54.398 54.760 -0.362 RESID 122 (Q): CB 31.486 31.486 31.879 -0.393 RESID 122 (Q): H 7.009 7.009 7.685 -0.676 RESID 123 (F): N 122.795 122.795 119.809 2.986 RESID 123 (F): HA 4.714 4.714 4.492 0.222 RESID 123 (F): CA 57.207 57.207 58.344 -1.137 RESID 123 (F): CB 39.718 39.718 39.038 0.679 RESID 123 (F): H 8.335 8.335 8.956 -0.621 RESID 124 (M): N 126.990 126.990 126.777 0.213 RESID 124 (M): HA 3.984 3.984 4.450 -0.466 RESID 124 (M): CA 54.799 54.799 54.429 0.370 RESID 124 (M): CB 37.330 37.330 36.261 1.069 RESID 124 (M): H 7.992 7.992 8.438 -0.446 RESID 125 (Y): N 122.216 122.216 124.922 -2.706 RESID 125 (Y): HA 4.904 4.904 4.503 0.401 RESID 125 (Y): CA 56.749 56.749 57.249 -0.500 RESID 125 (Y): CB 41.153 41.153 40.372 0.781 RESID 125 (Y): H 7.552 7.552 8.116 -0.564 RESID 126 (F): N 124.584 124.584 119.378 5.206 RESID 126 (F): HA 4.075 4.075 4.687 -0.612 RESID 126 (F): CA 56.405 56.405 55.904 0.501 RESID 126 (F): CB 44.419 44.419 40.545 3.874 RESID 126 (F): H 8.271 8.271 6.589 1.682 RESID 127 (C): N 124.011 124.011 120.732 3.279 RESID 127 (C): HA 4.796 4.796 4.644 0.152 RESID 127 (C): CA 57.840 57.840 56.520 1.320 RESID 127 (C): CB 25.931 25.931 30.701 -4.770 RESID 127 (C): H 8.442 8.442 8.893 -0.451 RESID 128 (D): N 127.486 127.486 123.883 3.603 RESID 128 (D): HA 5.006 5.006 4.505 0.501 RESID 128 (D): CA 52.506 52.506 53.737 -1.231 RESID 128 (D): CB 44.396 44.396 41.577 2.819 RESID 128 (D): H 8.907 8.907 8.437 0.470 RESID 129 (N): N 119.092 119.092 117.277 1.815 RESID 129 (N): HA 4.664 4.664 4.251 0.413 RESID 129 (N): CA 52.735 52.735 54.480 -1.745 RESID 129 (N): CB 37.902 37.902 37.885 0.017 RESID 129 (N): H 9.136 9.136 8.713 0.423 RESID 130 (K): N 114.367 114.367 114.128 0.239 RESID 130 (K): HA 4.163 4.163 4.394 -0.231 RESID 130 (K): CA 54.226 54.226 55.380 -1.155 RESID 130 (K): CB 34.092 34.092 34.136 -0.044 RESID 130 (K): H 7.115 7.115 7.039 0.076 RESID 131 (F): N 121.117 121.117 119.120 1.997 RESID 131 (F): HA 4.515 4.515 4.702 -0.187 RESID 131 (F): CA 57.150 57.150 58.113 -0.963 RESID 131 (F): CB 39.089 39.089 40.428 -1.339 RESID 131 (F): H 9.291 9.291 8.676 0.615 RESID 132 (H): N 121.897 121.897 124.271 -2.374 RESID 132 (H): HA 4.383 4.383 4.852 -0.469 RESID 132 (H): CA 56.003 56.003 55.699 0.304 RESID 132 (H): CB 28.343 28.343 30.476 -2.133 RESID 132 (H): H 9.026 9.026 8.848 0.178 RESID 133 (T): N 117.915 117.915 119.135 -1.220 RESID 133 (T): HA 4.612 4.612 4.816 -0.204 RESID 133 (T): CA 61.679 61.679 61.773 -0.094 RESID 133 (T): CB 73.856 73.856 70.321 3.535 RESID 133 (T): H 8.700 8.700 8.682 0.018 RESID 134 (E): N 129.072 129.072 127.495 1.577 RESID 134 (E): HA 3.979 3.979 4.289 -0.310 RESID 134 (E): CA 60.533 60.533 59.423 1.110 RESID 134 (E): CB 27.503 27.503 29.622 -2.119 RESID 134 (E): H 10.805 10.805 8.598 2.207 RESID 135 (A): N 122.099 122.099 122.412 -0.313 RESID 135 (A): HA 4.071 4.071 4.065 0.006 RESID 135 (A): CA 54.513 54.513 55.078 -0.565 RESID 135 (A): CB 18.761 18.761 17.813 0.948 RESID 135 (A): H 8.590 8.590 8.588 0.002 RESID 136 (L): N 116.720 116.720 118.008 -1.288 RESID 136 (L): HA 4.054 4.054 3.999 0.055 RESID 136 (L): CA 56.577 56.577 57.961 -1.383 RESID 136 (L): CB 41.311 41.311 41.520 -0.209 RESID 136 (L): H 7.471 7.471 7.802 -0.331 RESID 137 (T): N 117.177 117.177 112.947 4.230 RESID 137 (T): HA 4.005 4.005 4.052 -0.047 RESID 137 (T): CA 66.610 66.610 65.387 1.223 RESID 137 (T): CB 67.980 67.980 68.974 -0.994 RESID 137 (T): H 8.044 8.044 7.624 0.420 RESID 138 (A): N 124.719 124.719 123.654 1.065 RESID 138 (A): HA 4.001 4.001 4.202 -0.201 RESID 138 (A): CA 54.914 54.914 54.501 0.413 RESID 138 (A): CB 17.497 17.497 18.895 -1.398 RESID 138 (A): H 7.695 7.695 8.080 -0.385 RESID 139 (L): N 120.059 120.059 120.902 -0.843 RESID 139 (L): HA 3.999 3.999 4.015 -0.016 RESID 139 (L): CA 57.494 57.494 57.991 -0.497 RESID 139 (L): CB 41.812 41.812 40.669 1.143 RESID 139 (L): H 7.345 7.345 8.383 -1.038 RESID 140 (L): N 117.771 117.771 118.955 -1.184 RESID 140 (L): HA 3.957 3.957 4.065 -0.108 RESID 140 (L): CA 56.978 56.978 58.474 -1.496 RESID 140 (L): CB 41.239 41.239 40.904 0.334 RESID 140 (L): H 7.748 7.748 7.813 -0.065 RESID 141 (S): N 114.778 114.778 112.828 1.950 RESID 141 (S): HA 4.107 4.107 4.264 -0.157 RESID 141 (S): CA 60.647 60.647 60.934 -0.287 RESID 141 (S): CB 62.650 62.650 63.176 -0.526 RESID 141 (S): H 7.807 7.807 7.614 0.193 RESID 142 (D): N 121.827 121.827 121.616 0.211 RESID 142 (D): HA 4.358 4.358 4.489 -0.131 RESID 142 (D): CA 56.061 56.061 57.204 -1.143 RESID 142 (D): CB 40.609 40.609 41.233 -0.624 RESID 142 (D): H 7.878 7.878 8.176 -0.298 RESID 143 (L): N 120.220 120.220 119.458 0.762 RESID 143 (L): HA 3.972 3.972 4.109 -0.137 RESID 143 (L): CA 56.462 56.462 57.098 -0.636 RESID 143 (L): CB 42.214 42.214 42.522 -0.308 RESID 143 (L): H 7.846 7.846 8.251 -0.405 N HA C CA CB H RESID 3 (D): -1.127 -0.025 ----- -0.035 -1.749 -0.047 RESID 4 (D): -1.100 -0.545 ----- -0.466 -1.308 -0.519 RESID 5 (P): ----- -0.205 ----- -1.479 -0.258 ----- RESID 6 (S): 2.030 -0.121 ----- -1.012 0.776 0.204 RESID 7 (A): 1.870 -0.142 ----- -0.650 0.793 -0.554 RESID 8 (A): -0.166 -0.344 ----- -1.251 0.209 0.089 RESID 9 (D): 1.635 -0.023 ----- -2.163 0.306 0.079 RESID 10 (R): 1.689 -0.443 ----- -1.170 -0.685 -0.052 RESID 11 (N): 0.574 -0.137 ----- -0.877 -0.662 0.365 RESID 12 (V): 1.091 1.021 ----- -0.900 -0.050 -0.485 RESID 13 (E): 1.226 -0.671 ----- 5.765 0.862 0.133 RESID 14 (I): -0.030 0.492 ----- -5.319 -1.259 0.523 RESID 15 (W): 3.248 -0.536 ----- 3.003 -0.238 0.672 RESID 16 (K): -3.149 -0.675 ----- 1.791 0.183 0.247 RESID 17 (I): 1.111 -0.224 ----- -1.024 -1.201 -0.816 RESID 18 (K): 2.751 -0.430 ----- 1.432 0.550 0.511 RESID 19 (K): 0.711 -0.518 ----- 0.390 -0.481 -0.010 RESID 20 (L): 1.087 -0.284 ----- 0.304 -0.392 0.283 RESID 21 (I): 0.183 -0.659 ----- 3.598 1.102 0.128 RESID 22 (K): -1.057 -0.292 ----- 0.315 -0.214 -0.341 RESID 23 (S): 0.730 -0.303 ----- 0.758 -1.421 0.166 RESID 24 (L): -1.304 0.434 ----- -0.703 0.061 0.302 RESID 25 (E): 1.789 -0.272 ----- -0.112 -0.177 0.565 RESID 26 (A): -0.821 -0.260 ----- 0.123 -0.376 -0.290 RESID 27 (A): -1.519 -0.192 ----- -0.662 -0.074 -0.837 RESID 28 (R): 1.547 0.034 ----- -0.942 0.341 0.282 RESID 29 (G): 1.426 ----- ----- -0.561 ----- -0.147 RESID 30 (N): 2.796 0.070 ----- -1.466 -1.272 -0.061 RESID 31 (G): 4.726 ----- ----- -0.874 ----- -0.518 RESID 32 (T): -3.688 0.422 ----- -0.724 ----- 0.034 RESID 33 (S): -0.932 -0.369 ----- 0.787 0.244 -0.815 RESID 34 (M): -1.086 -0.249 ----- 1.782 0.851 0.270 RESID 35 (I): 6.666 1.950 ----- -0.117 -1.464 1.373 RESID 36 (S): -0.939 -0.063 ----- -0.207 0.648 0.366 RESID 37 (L): 3.615 0.080 ----- 0.999 -0.228 1.311 RESID 38 (I): 13.189 -0.013 ----- 0.107 -2.130 0.245 RESID 39 (I): 1.861 -0.207 ----- -0.919 2.351 0.804 RESID 40 (P): ----- -0.385 ----- 5.626 0.276 ----- RESID 41 (P): ----- -0.572 ----- 3.324 0.386 ----- RESID 42 (K): -2.694 -0.537 ----- 1.535 -1.423 -0.334 RESID 43 (D): 2.832 -0.405 ----- -0.887 -1.462 -0.175 RESID 44 (Q): -0.559 -0.068 ----- -0.740 0.670 1.190 RESID 45 (I): 2.856 -0.353 ----- -0.624 -2.055 -0.266 RESID 46 (S): -1.514 -0.270 ----- -1.119 -1.324 0.005 RESID 47 (R): 2.619 -0.231 ----- 0.168 0.974 -0.921 RESID 48 (V): 2.124 -0.537 ----- -0.494 0.110 -0.535 RESID 49 (A): 2.992 -0.135 ----- 0.210 -0.623 1.151 RESID 50 (K): 0.562 -0.242 ----- 0.239 -0.798 -0.347 RESID 51 (M): 3.585 -0.238 ----- 0.214 -1.369 -0.760 RESID 52 (L): 0.142 -0.614 ----- 0.369 -0.051 0.390 RESID 53 (A): 1.252 0.071 ----- -0.621 -0.432 0.294 RESID 54 (D): 4.961 -0.084 ----- -0.333 -1.807 0.460 RESID 55 (E): 2.846 -0.169 ----- -0.367 -0.390 0.586 RESID 56 (F): 2.211 0.395 ----- 0.230 0.291 0.422 RESID 57 (G): 1.788 ----- ----- -0.142 ----- -0.081 RESID 58 (T): 1.183 -0.117 ----- -0.691 -0.221 0.188 RESID 59 (A): 1.790 -0.245 ----- -0.815 -0.016 0.790 RESID 60 (S): 0.417 0.472 ----- 0.796 -0.098 -0.159 RESID 61 (N): -1.078 -0.195 ----- -0.796 -0.159 -0.143 RESID 62 (I): 1.745 -0.251 ----- 1.046 -0.722 0.042 RESID 63 (K): 1.431 -0.279 ----- 0.224 0.283 -0.126 RESID 64 (S): -3.588 0.057 ----- -0.658 -0.465 -0.451 RESID 65 (R): 4.043 0.402 ----- 0.048 3.283 -0.184 RESID 66 (V): -2.094 -0.063 ----- -0.854 0.840 -0.344 RESID 67 (N): 2.344 0.071 ----- -0.770 -0.099 -0.398 RESID 68 (R): 0.618 -0.313 ----- 0.359 0.435 1.008 RESID 69 (L): -2.202 -0.303 ----- 0.222 -0.128 -0.466 RESID 70 (S): 3.617 -0.091 ----- -0.234 -0.261 0.101 RESID 71 (V): 4.004 -0.523 ----- 2.642 -0.109 0.067 RESID 72 (L): -3.096 -0.438 ----- 0.561 -1.040 -0.245 RESID 73 (G): 0.687 ----- ----- -0.046 ----- -0.150 RESID 74 (A): 2.910 0.158 ----- 0.538 -0.820 0.350 RESID 75 (I): 0.451 -0.287 ----- 1.004 0.491 0.811 RESID 76 (T): 3.301 0.349 ----- 0.492 0.565 0.451 RESID 77 (S): 0.734 -0.087 ----- 1.446 0.598 0.080 RESID 78 (V): 1.621 -0.115 ----- -0.004 -0.262 -0.172 RESID 79 (Q): 1.584 0.069 ----- -0.155 0.519 0.107 RESID 80 (Q): -0.772 -0.288 ----- -0.496 -0.338 -0.024 RESID 81 (R): -1.694 -0.123 ----- -2.341 -1.798 -0.294 RESID 82 (L): -1.328 -0.384 ----- -0.291 -0.404 -0.111 RESID 83 (K): -2.896 -0.121 ----- -1.073 -0.279 -0.351 RESID 84 (L): -0.126 -0.196 ----- 0.027 -0.538 -0.505 RESID 85 (Y): 2.780 -0.373 ----- 1.926 2.725 0.530 RESID 86 (N): 1.343 0.016 ----- -1.719 -0.202 0.292 RESID 87 (K): -1.734 0.142 ----- -1.711 0.202 -0.100 RESID 88 (V): 7.199 -0.884 ----- 3.899 0.427 0.092 RESID 89 (P): ----- -0.446 ----- 2.045 0.533 ----- RESID 90 (P): ----- 0.275 ----- 0.910 0.141 ----- RESID 91 (N): -2.930 0.104 ----- -1.403 -0.421 0.835 RESID 92 (G): 2.238 ----- ----- -1.404 ----- 0.717 RESID 93 (L): -8.743 0.088 ----- -0.442 5.397 0.855 RESID 94 (V): -2.021 -0.303 ----- -0.961 -0.520 0.273 RESID 95 (V): 7.916 -1.042 ----- 0.644 0.551 0.534 RESID 96 (Y): 0.640 -0.242 ----- 0.593 -0.924 -0.521 RESID 97 (C): -2.408 -0.272 ----- -0.558 1.260 0.449 RESID 98 (G): 0.143 ----- ----- 0.393 ----- 0.434 RESID 99 (T): 2.253 -0.581 ----- 0.773 -1.047 -0.246 RESID 100 (I): -1.954 -0.099 ----- -0.113 0.267 0.283 RESID 101 (V): -3.603 -0.238 ----- 1.433 -1.748 -0.053 RESID 102 (T): -1.581 0.106 ----- -0.042 1.101 0.732 RESID 103 (E): 1.265 -0.169 ----- -0.133 -0.531 0.418 RESID 104 (E): -2.085 0.020 ----- 0.104 0.142 -0.207 RESID 105 (G): 1.730 ----- ----- -0.434 ----- 0.269 RESID 106 (K): -0.413 -0.123 ----- -0.401 0.958 -0.921 RESID 107 (E): -3.484 0.626 ----- -1.160 0.609 -0.301 RESID 108 (K): 2.129 -0.039 ----- -0.210 1.186 0.590 RESID 109 (K): -3.012 0.160 ----- -0.212 0.387 -0.054 RESID 110 (V): -2.369 -0.059 ----- -0.594 1.797 -0.186 RESID 111 (N): 0.682 -0.165 ----- 1.178 0.207 0.328 RESID 112 (I): 1.485 0.000 ----- -0.944 0.512 0.459 RESID 113 (D): -4.404 -0.169 ----- -1.136 -0.652 -0.448 RESID 114 (F): -2.979 -0.028 ----- 0.031 -0.666 0.328 RESID 115 (E): 4.374 0.393 ----- -1.321 1.532 0.328 RESID 116 (P): ----- 0.349 ----- -0.102 -1.399 ----- RESID 117 (F): 4.844 -0.475 ----- 0.759 -1.272 -0.433 RESID 118 (K): -0.456 -0.170 ----- -0.207 1.341 -0.135 RESID 119 (P): ----- 0.002 ----- 0.608 -0.308 ----- RESID 120 (I): 0.374 -0.295 ----- 1.982 0.331 -0.251 RESID 121 (N): -6.209 0.261 ----- -1.358 0.684 -0.648 RESID 122 (Q): 2.872 -0.065 ----- -0.362 -0.393 -0.676 RESID 123 (F): 2.986 0.222 ----- -1.137 0.679 -0.621 RESID 124 (M): 0.213 -0.466 ----- 0.370 1.069 -0.446 RESID 125 (Y): -2.706 0.401 ----- -0.500 0.781 -0.564 RESID 126 (F): 5.206 -0.612 ----- 0.501 3.874 1.682 RESID 127 (C): 3.279 0.152 ----- 1.320 -4.770 -0.451 RESID 128 (D): 3.603 0.501 ----- -1.231 2.819 0.470 RESID 129 (N): 1.815 0.413 ----- -1.745 0.017 0.423 RESID 130 (K): 0.239 -0.231 ----- -1.155 -0.044 0.076 RESID 131 (F): 1.997 -0.187 ----- -0.963 -1.339 0.615 RESID 132 (H): -2.374 -0.469 ----- 0.304 -2.133 0.178 RESID 133 (T): -1.220 -0.204 ----- -0.094 3.535 0.018 RESID 134 (E): 1.577 -0.310 ----- 1.110 -2.119 2.207 RESID 135 (A): -0.313 0.006 ----- -0.565 0.948 0.002 RESID 136 (L): -1.288 0.055 ----- -1.383 -0.209 -0.331 RESID 137 (T): 4.230 -0.047 ----- 1.223 -0.994 0.420 RESID 138 (A): 1.065 -0.201 ----- 0.413 -1.398 -0.385 RESID 139 (L): -0.843 -0.016 ----- -0.497 1.143 -1.038 RESID 140 (L): -1.184 -0.108 ----- -1.496 0.334 -0.065 RESID 141 (S): 1.950 -0.157 ----- -0.287 -0.526 0.193 RESID 142 (D): 0.211 -0.131 ----- -1.143 -0.624 -0.298 RESID 143 (L): 0.762 -0.137 ----- -0.636 -0.308 -0.405 DATA CS_STAT_INFO N RMS: 2.861 ppm Count: 135 Average Difference: -0.695 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 149 Average Difference: 0.110 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.357 ppm Count: 142 Average Difference: 0.017 +/- 1.361 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 133 Average Difference: 0.024 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 135 Average Difference: -0.070 +/- 0.532 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.964 125.964 125.758 0.206 RESID 2 (A): HA 4.612 4.612 4.663 -0.051 RESID 2 (A): CA 52.292 52.292 51.921 0.371 RESID 2 (A): H 8.065 8.065 8.281 -0.216 RESID 3 (D): N 119.188 119.188 120.138 -0.950 RESID 3 (D): HA 4.610 4.610 4.644 -0.034 RESID 3 (D): CA 53.882 53.882 54.923 -1.041 RESID 3 (D): CB 40.810 40.810 41.216 -0.406 RESID 3 (D): H 8.203 8.203 8.576 -0.373 RESID 4 (D): N 121.607 121.607 117.290 4.317 RESID 4 (D): HA 4.372 4.372 4.950 -0.578 RESID 4 (D): CA 51.761 51.761 51.685 0.076 RESID 4 (D): CB 40.910 40.910 43.585 -2.675 RESID 4 (D): H 7.954 7.954 7.990 -0.036 RESID 5 (P): HA 4.252 4.252 4.428 -0.176 RESID 5 (P): CA 63.368 63.368 64.712 -1.343 RESID 5 (P): CB 31.859 31.859 32.177 -0.318 RESID 6 (S): N 115.864 115.864 113.928 1.936 RESID 6 (S): HA 4.252 4.252 4.427 -0.175 RESID 6 (S): CA 58.870 58.870 59.291 -0.421 RESID 6 (S): CB 63.368 63.368 63.061 0.307 RESID 6 (S): H 8.310 8.310 7.999 0.311 RESID 7 (A): N 125.955 125.955 124.860 1.095 RESID 7 (A): HA 3.999 3.999 4.390 -0.391 RESID 7 (A): CA 53.309 53.309 53.953 -0.644 RESID 7 (A): CB 18.551 18.551 18.129 0.422 RESID 7 (A): H 7.854 7.854 8.482 -0.628 RESID 8 (A): N 122.354 122.354 122.011 0.343 RESID 8 (A): HA 3.797 3.797 4.001 -0.204 RESID 8 (A): CA 53.595 53.595 55.050 -1.455 RESID 8 (A): CB 18.452 18.452 18.090 0.362 RESID 8 (A): H 7.910 7.910 7.864 0.046 RESID 9 (D): N 119.431 119.431 117.379 2.052 RESID 9 (D): HA 4.319 4.319 4.322 -0.003 RESID 9 (D): CA 55.143 55.143 57.153 -2.010 RESID 9 (D): CB 40.623 40.623 40.284 0.339 RESID 9 (D): H 7.970 7.970 7.940 0.030 RESID 10 (R): N 122.263 122.263 120.690 1.573 RESID 10 (R): HA 3.836 3.836 4.239 -0.403 RESID 10 (R): CA 57.781 57.781 59.258 -1.478 RESID 10 (R): CB 29.881 29.881 30.417 -0.536 RESID 10 (R): H 8.036 8.036 8.000 0.036 RESID 11 (N): N 118.325 118.325 117.303 1.022 RESID 11 (N): HA 4.303 4.303 4.442 -0.139 RESID 11 (N): CA 55.143 55.143 55.963 -0.820 RESID 11 (N): CB 37.802 37.802 38.513 -0.711 RESID 11 (N): H 8.077 8.077 7.698 0.379 RESID 12 (V): N 122.103 122.103 121.314 0.789 RESID 12 (V): HA 3.615 3.615 2.599 1.016 RESID 12 (V): CA 65.621 65.621 66.460 -0.839 RESID 12 (V): CB 31.486 31.486 31.522 -0.036 RESID 12 (V): H 7.741 7.741 7.883 -0.142 RESID 13 (E): N 120.785 120.785 119.498 1.287 RESID 13 (E): HA 3.234 3.234 3.811 -0.577 RESID 13 (E): CA 65.061 65.061 59.320 5.741 RESID 13 (E): CB 29.768 29.768 28.877 0.891 RESID 13 (E): H 7.751 7.751 7.766 -0.015 RESID 14 (I): N 120.199 120.199 120.291 -0.092 RESID 14 (I): HA 3.788 3.788 3.614 0.174 RESID 14 (I): CA 58.182 58.182 63.620 -5.438 RESID 14 (I): CB 34.994 34.994 36.363 -1.369 RESID 14 (I): H 7.650 7.650 7.165 0.485 RESID 15 (W): N 120.828 120.828 117.628 3.200 RESID 15 (W): HA 4.053 4.053 4.624 -0.571 RESID 15 (W): CA 60.590 60.590 57.576 3.014 RESID 15 (W): CB 28.444 28.444 28.689 -0.245 RESID 15 (W): H 7.759 7.759 7.141 0.618 RESID 16 (K): N 119.063 119.063 122.284 -3.221 RESID 16 (K): HA 3.490 3.490 4.167 -0.677 RESID 16 (K): CA 59.969 59.969 58.099 1.869 RESID 16 (K): CB 32.178 32.178 32.001 0.177 RESID 16 (K): H 7.963 7.963 7.723 0.240 RESID 17 (I): N 120.609 120.609 119.470 1.139 RESID 17 (I): HA 3.611 3.611 3.804 -0.193 RESID 17 (I): CA 63.456 63.456 64.645 -1.189 RESID 17 (I): CB 36.298 36.298 37.496 -1.198 RESID 17 (I): H 7.630 7.630 8.467 -0.837 RESID 18 (K): N 121.687 121.687 118.959 2.728 RESID 18 (K): HA 3.583 3.583 4.016 -0.433 RESID 18 (K): CA 60.930 60.930 59.499 1.431 RESID 18 (K): CB 32.082 32.082 31.555 0.527 RESID 18 (K): H 8.297 8.297 7.793 0.504 RESID 19 (K): N 119.253 119.253 118.595 0.658 RESID 19 (K): HA 3.617 3.617 4.132 -0.515 RESID 19 (K): CA 58.985 58.985 58.632 0.353 RESID 19 (K): CB 31.859 31.859 32.303 -0.445 RESID 19 (K): H 7.685 7.685 7.681 0.004 RESID 20 (L): N 123.001 123.001 121.880 1.121 RESID 20 (L): HA 3.825 3.825 4.101 -0.276 RESID 20 (L): CA 57.781 57.781 57.468 0.313 RESID 20 (L): CB 41.411 41.411 41.782 -0.371 RESID 20 (L): H 7.509 7.509 7.187 0.322 RESID 21 (I): N 119.392 119.392 119.257 0.135 RESID 21 (I): HA 3.070 3.070 3.729 -0.659 RESID 21 (I): CA 66.495 66.495 62.651 3.844 RESID 21 (I): CB 38.203 38.203 37.043 1.160 RESID 21 (I): H 8.474 8.474 8.315 0.159 RESID 22 (K): N 117.524 117.524 118.921 -1.397 RESID 22 (K): HA 3.806 3.806 4.039 -0.233 RESID 22 (K): CA 58.813 58.813 59.376 -0.563 RESID 22 (K): CB 31.887 31.887 32.365 -0.478 RESID 22 (K): H 7.300 7.300 7.636 -0.336 RESID 23 (S): N 114.880 114.880 114.162 0.718 RESID 23 (S): HA 4.008 4.008 4.267 -0.259 RESID 23 (S): CA 61.106 61.106 60.701 0.405 RESID 23 (S): CB 62.587 62.587 63.797 -1.210 RESID 23 (S): H 7.653 7.653 7.497 0.156 RESID 24 (L): N 121.607 121.607 122.627 -1.020 RESID 24 (L): HA 3.872 3.872 3.425 0.447 RESID 24 (L): CA 56.863 56.863 57.616 -0.753 RESID 24 (L): CB 41.289 41.289 41.292 -0.003 RESID 24 (L): H 8.158 8.158 7.697 0.461 RESID 25 (E): N 119.392 119.392 117.542 1.850 RESID 25 (E): HA 3.881 3.881 4.148 -0.267 RESID 25 (E): CA 58.583 58.583 58.629 -0.046 RESID 25 (E): CB 29.180 29.180 29.344 -0.164 RESID 25 (E): H 8.344 8.344 7.801 0.543 RESID 26 (A): N 119.228 119.228 119.704 -0.476 RESID 26 (A): HA 4.117 4.117 4.378 -0.261 RESID 26 (A): CA 51.990 51.990 51.698 0.292 RESID 26 (A): CB 18.953 18.953 19.406 -0.453 RESID 26 (A): H 7.154 7.154 7.499 -0.345 RESID 27 (A): N 121.417 121.417 123.768 -2.351 RESID 27 (A): HA 4.070 4.070 4.244 -0.174 RESID 27 (A): CA 52.468 52.468 53.219 -0.751 RESID 27 (A): CB 19.303 19.303 19.359 -0.056 RESID 27 (A): H 6.833 6.833 7.460 -0.627 RESID 28 (R): N 123.986 123.986 122.477 1.509 RESID 28 (R): HA 4.496 4.496 4.476 0.020 RESID 28 (R): CA 54.169 54.169 55.237 -1.068 RESID 28 (R): CB 32.961 32.961 32.567 0.394 RESID 28 (R): H 8.679 8.679 8.083 0.596 RESID 29 (G): N 109.466 109.466 107.197 2.269 RESID 29 (G): CA 44.389 44.389 44.829 -0.440 RESID 29 (G): H 8.091 8.091 8.186 -0.095 RESID 30 (N): N 120.048 120.048 116.937 3.111 RESID 30 (N): HA 4.655 4.655 4.585 0.070 RESID 30 (N): CA 51.629 51.629 53.151 -1.522 RESID 30 (N): CB 37.802 37.802 39.153 -1.351 RESID 30 (N): H 8.419 8.419 8.608 -0.189 RESID 31 (G): N 110.450 110.450 105.781 4.669 RESID 31 (G): CA 44.686 44.686 45.599 -0.913 RESID 31 (G): H 8.071 8.071 8.575 -0.504 RESID 32 (T): N 112.929 112.929 117.092 -4.163 RESID 32 (T): HA 4.993 4.993 4.675 0.318 RESID 32 (T): CA 59.598 59.598 59.974 -0.376 RESID 32 (T): H 7.747 7.747 7.769 -0.022 RESID 33 (S): N 115.208 115.208 115.305 -0.097 RESID 33 (S): HA 4.335 4.335 4.713 -0.378 RESID 33 (S): CA 58.067 58.067 57.383 0.684 RESID 33 (S): CB 64.572 64.572 64.580 -0.008 RESID 33 (S): H 7.701 7.701 8.296 -0.595 RESID 34 (M): N 120.869 120.869 119.977 0.892 RESID 34 (M): HA 4.666 4.666 4.774 -0.108 RESID 34 (M): CA 54.799 54.799 53.258 1.541 RESID 34 (M): CB 34.700 34.700 34.055 0.645 RESID 34 (M): H 8.679 8.679 8.161 0.518 RESID 35 (I): N 126.806 126.806 119.486 7.320 RESID 35 (I): HA 5.170 5.170 3.197 1.973 RESID 35 (I): CA 59.902 59.902 60.108 -0.206 RESID 35 (I): CB 39.673 39.673 40.976 -1.303 RESID 35 (I): H 9.562 9.562 7.987 1.575 RESID 36 (S): N 122.217 122.217 122.019 0.198 RESID 36 (S): HA 4.968 4.968 5.144 -0.176 RESID 36 (S): CA 56.602 56.602 57.432 -0.830 RESID 36 (S): CB 64.572 64.572 64.323 0.249 RESID 36 (S): H 8.422 8.422 8.175 0.247 RESID 37 (L): N 128.938 128.938 124.283 4.655 RESID 37 (L): HA 4.981 4.981 4.912 0.070 RESID 37 (L): CA 53.481 53.481 53.357 0.124 RESID 37 (L): CB 45.376 45.376 45.483 -0.107 RESID 37 (L): H 8.916 8.916 7.820 1.096 RESID 38 (I): N 128.296 128.296 114.838 13.458 RESID 38 (I): HA 4.972 4.972 4.868 0.104 RESID 38 (I): CA 59.845 59.845 59.418 0.427 RESID 38 (I): CB 39.005 39.005 41.205 -2.200 RESID 38 (I): H 8.740 8.740 8.278 0.462 RESID 39 (I): N 125.429 125.429 121.634 3.795 RESID 39 (I): HA 4.399 4.399 4.591 -0.192 RESID 39 (I): CA 57.723 57.723 58.415 -0.692 RESID 39 (I): CB 40.661 40.661 37.601 3.060 RESID 39 (I): H 8.960 8.960 7.989 0.971 RESID 40 (P): HA 4.407 4.407 4.766 -0.359 RESID 40 (P): CA 67.182 67.182 61.581 5.601 RESID 40 (P): CB 31.372 31.372 31.124 0.248 RESID 41 (P): HA 3.821 3.821 4.401 -0.580 RESID 41 (P): CA 67.815 67.815 64.472 3.343 RESID 41 (P): CB 32.177 32.177 31.796 0.381 RESID 42 (K): N 113.683 113.683 117.577 -3.894 RESID 42 (K): HA 3.956 3.956 4.411 -0.455 RESID 42 (K): CA 56.806 56.806 56.220 0.586 RESID 42 (K): CB 30.182 30.182 32.355 -2.173 RESID 42 (K): H 8.004 8.004 8.291 -0.287 RESID 43 (D): N 121.628 121.628 117.721 3.907 RESID 43 (D): HA 4.435 4.435 4.774 -0.339 RESID 43 (D): CA 52.506 52.506 53.069 -0.563 RESID 43 (D): CB 42.215 42.215 43.843 -1.627 RESID 43 (D): H 7.290 7.290 7.488 -0.198 RESID 44 (Q): N 117.587 117.587 117.624 -0.037 RESID 44 (Q): HA 4.537 4.537 4.611 -0.074 RESID 44 (Q): CA 53.939 53.939 54.336 -0.397 RESID 44 (Q): CB 31.544 31.544 31.407 0.137 RESID 44 (Q): H 9.610 9.610 8.337 1.273 RESID 45 (I): N 126.939 126.939 122.013 4.926 RESID 45 (I): HA 3.301 3.301 3.695 -0.394 RESID 45 (I): CA 63.284 63.284 63.245 0.039 RESID 45 (I): CB 35.633 35.633 37.152 -1.519 RESID 45 (I): H 8.806 8.806 9.031 -0.225 RESID 46 (S): N 113.239 113.239 115.043 -1.804 RESID 46 (S): HA 3.931 3.931 4.164 -0.233 RESID 46 (S): CA 60.762 60.762 61.731 -0.969 RESID 46 (S): CB 61.464 61.464 62.968 -1.504 RESID 46 (S): H 8.476 8.476 8.448 0.028 RESID 47 (R): N 124.530 124.530 122.924 1.606 RESID 47 (R): HA 3.791 3.791 4.060 -0.269 RESID 47 (R): CA 58.927 58.927 58.849 0.078 RESID 47 (R): CB 30.583 30.583 29.388 1.195 RESID 47 (R): H 6.731 6.731 7.357 -0.626 RESID 48 (V): N 121.935 121.935 119.027 2.908 RESID 48 (V): HA 3.147 3.147 3.680 -0.533 RESID 48 (V): CA 66.208 66.208 66.790 -0.582 RESID 48 (V): CB 31.468 31.468 31.133 0.335 RESID 48 (V): H 7.257 7.257 7.655 -0.398 RESID 49 (A): N 122.345 122.345 119.764 2.581 RESID 49 (A): HA 3.882 3.882 4.021 -0.139 RESID 49 (A): CA 55.143 55.143 54.849 0.294 RESID 49 (A): CB 17.650 17.650 18.259 -0.609 RESID 49 (A): H 8.864 8.864 7.716 1.148 RESID 50 (K): N 120.376 120.376 119.881 0.495 RESID 50 (K): HA 3.903 3.903 4.180 -0.277 RESID 50 (K): CA 58.927 58.927 58.654 0.273 RESID 50 (K): CB 31.586 31.586 32.465 -0.879 RESID 50 (K): H 7.380 7.380 7.817 -0.437 RESID 51 (M): N 121.641 121.641 118.175 3.466 RESID 51 (M): HA 3.935 3.935 4.140 -0.205 RESID 51 (M): CA 58.927 58.927 58.649 0.278 RESID 51 (M): CB 30.734 30.734 32.045 -1.311 RESID 51 (M): H 7.508 7.508 8.333 -0.825 RESID 52 (L): N 120.125 120.125 120.197 -0.072 RESID 52 (L): HA 3.657 3.657 4.190 -0.533 RESID 52 (L): CA 57.437 57.437 57.044 0.393 RESID 52 (L): CB 41.554 41.554 41.848 -0.294 RESID 52 (L): H 8.203 8.203 7.799 0.404 RESID 53 (A): N 123.639 123.639 121.956 1.683 RESID 53 (A): HA 3.945 3.945 3.857 0.088 RESID 53 (A): CA 54.799 54.799 55.399 -0.600 RESID 53 (A): CB 17.249 17.249 17.790 -0.541 RESID 53 (A): H 7.775 7.775 7.598 0.177 RESID 54 (D): N 123.165 123.165 118.024 5.141 RESID 54 (D): HA 4.329 4.329 4.401 -0.072 RESID 54 (D): CA 57.207 57.207 57.064 0.143 RESID 54 (D): CB 39.105 39.105 40.712 -1.607 RESID 54 (D): H 8.156 8.156 7.679 0.477 RESID 55 (E): N 122.017 122.017 119.204 2.813 RESID 55 (E): HA 3.876 3.876 4.053 -0.177 RESID 55 (E): CA 58.583 58.583 58.909 -0.326 RESID 55 (E): CB 29.019 29.019 29.443 -0.424 RESID 55 (E): H 8.221 8.221 7.609 0.612 RESID 56 (F): N 123.334 123.334 121.490 1.844 RESID 56 (F): HA 4.681 4.681 4.248 0.433 RESID 56 (F): CA 61.515 61.515 61.272 0.243 RESID 56 (F): CB 39.212 39.212 38.887 0.325 RESID 56 (F): H 8.711 8.711 8.045 0.666 RESID 57 (G): N 107.156 107.156 106.186 0.970 RESID 57 (G): CA 47.483 47.483 47.444 0.039 RESID 57 (G): H 7.985 7.985 8.046 -0.061 RESID 58 (T): N 118.940 118.940 115.967 2.973 RESID 58 (T): HA 4.062 4.062 4.261 -0.199 RESID 58 (T): CA 65.406 65.406 65.203 0.203 RESID 58 (T): CB 68.408 68.408 68.943 -0.535 RESID 58 (T): H 7.992 7.992 7.765 0.227 RESID 59 (A): N 126.365 126.365 124.992 1.373 RESID 59 (A): HA 3.928 3.928 4.116 -0.188 RESID 59 (A): CA 53.939 53.939 54.452 -0.513 RESID 59 (A): CB 18.151 18.151 18.018 0.133 RESID 59 (A): H 8.351 8.351 7.782 0.569 RESID 60 (S): N 112.435 112.435 112.900 -0.465 RESID 60 (S): HA 4.632 4.632 4.109 0.523 RESID 60 (S): CA 61.220 61.220 59.896 1.324 RESID 60 (S): CB 62.686 62.686 62.759 -0.073 RESID 60 (S): H 7.459 7.459 7.887 -0.428 RESID 61 (N): N 116.971 116.971 119.735 -2.764 RESID 61 (N): HA 4.513 4.513 4.656 -0.143 RESID 61 (N): CA 53.022 53.022 53.454 -0.432 RESID 61 (N): CB 39.005 39.005 39.043 -0.038 RESID 61 (N): H 7.372 7.372 7.478 -0.106 RESID 62 (I): N 123.980 123.980 121.772 2.208 RESID 62 (I): HA 3.636 3.636 3.850 -0.214 RESID 62 (I): CA 63.428 63.428 62.309 1.119 RESID 62 (I): CB 38.430 38.430 38.985 -0.555 RESID 62 (I): H 7.461 7.461 7.386 0.075 RESID 63 (K): N 128.982 128.982 125.103 3.879 RESID 63 (K): HA 3.797 3.797 4.100 -0.303 RESID 63 (K): CA 58.698 58.698 57.989 0.709 RESID 63 (K): CB 32.706 32.706 32.507 0.199 RESID 63 (K): H 8.417 8.417 8.350 0.067 RESID 64 (S): N 114.306 114.306 118.272 -3.966 RESID 64 (S): HA 4.616 4.616 4.536 0.080 RESID 64 (S): CA 56.749 56.749 57.511 -0.762 RESID 64 (S): CB 62.962 62.962 62.778 0.184 RESID 64 (S): H 7.599 7.599 7.984 -0.385 RESID 65 (R): N 132.125 132.125 128.265 3.860 RESID 65 (R): HA 4.306 4.306 3.903 0.403 RESID 65 (R): CA 59.902 59.902 59.655 0.247 RESID 65 (R): CB 33.098 33.098 29.975 3.123 RESID 65 (R): H 8.689 8.689 8.631 0.058 RESID 66 (V): N 116.947 116.947 119.276 -2.329 RESID 66 (V): HA 3.551 3.551 3.600 -0.049 RESID 66 (V): CA 65.463 65.463 66.722 -1.259 RESID 66 (V): CB 31.586 31.586 31.277 0.309 RESID 66 (V): H 7.946 7.946 8.199 -0.253 RESID 67 (N): N 119.499 119.499 117.169 2.330 RESID 67 (N): HA 4.412 4.412 4.410 0.002 RESID 67 (N): CA 55.373 55.373 55.836 -0.463 RESID 67 (N): CB 38.036 38.036 38.347 -0.311 RESID 67 (N): H 7.386 7.386 7.749 -0.363 RESID 68 (R): N 122.132 122.132 121.886 0.246 RESID 68 (R): HA 3.594 3.594 4.011 -0.417 RESID 68 (R): CA 59.798 59.798 59.382 0.416 RESID 68 (R): CB 30.559 30.559 30.078 0.481 RESID 68 (R): H 8.566 8.566 7.740 0.826 RESID 69 (L): N 116.564 116.564 118.836 -2.272 RESID 69 (L): HA 3.783 3.783 4.289 -0.506 RESID 69 (L): CA 57.895 57.895 56.948 0.947 RESID 69 (L): CB 40.609 40.609 41.238 -0.629 RESID 69 (L): H 8.167 8.167 8.587 -0.420 RESID 70 (S): N 116.805 116.805 114.766 2.039 RESID 70 (S): HA 4.132 4.132 4.270 -0.138 RESID 70 (S): CA 61.450 61.450 61.014 0.436 RESID 70 (S): CB 62.635 62.635 62.906 -0.271 RESID 70 (S): H 7.589 7.589 7.569 0.020 RESID 71 (V): N 124.991 124.991 123.208 1.783 RESID 71 (V): HA 3.483 3.483 3.940 -0.457 RESID 71 (V): CA 66.839 66.839 65.151 1.688 RESID 71 (V): CB 31.649 31.649 31.837 -0.188 RESID 71 (V): H 7.934 7.934 8.159 -0.225 RESID 72 (L): N 118.680 118.680 119.473 -0.793 RESID 72 (L): HA 3.721 3.721 4.051 -0.330 RESID 72 (L): CA 58.239 58.239 57.682 0.557 RESID 72 (L): CB 40.298 40.298 41.056 -0.758 RESID 72 (L): H 8.354 8.354 8.102 0.252 RESID 73 (G): N 106.674 106.674 106.395 0.279 RESID 73 (G): CA 46.945 46.945 47.267 -0.322 RESID 73 (G): H 8.052 8.052 7.895 0.157 RESID 74 (A): N 127.313 127.313 124.160 3.153 RESID 74 (A): HA 4.153 4.153 4.031 0.122 RESID 74 (A): CA 55.373 55.373 54.631 0.742 RESID 74 (A): CB 17.806 17.806 18.701 -0.895 RESID 74 (A): H 7.784 7.784 7.393 0.391 RESID 75 (I): N 119.310 119.310 119.355 -0.045 RESID 75 (I): HA 3.362 3.362 3.633 -0.271 RESID 75 (I): CA 66.610 66.610 65.933 0.677 RESID 75 (I): CB 38.424 38.424 38.128 0.296 RESID 75 (I): H 8.638 8.638 8.165 0.473 RESID 76 (T): N 116.205 116.205 112.225 3.980 RESID 76 (T): HA 4.227 4.227 3.940 0.287 RESID 76 (T): CA 66.782 66.782 66.690 0.092 RESID 76 (T): CB 68.478 68.478 68.452 0.026 RESID 76 (T): H 8.317 8.317 8.320 -0.003 RESID 77 (S): N 118.405 118.405 118.983 -0.578 RESID 77 (S): HA 4.173 4.173 4.211 -0.038 RESID 77 (S): CA 62.482 62.482 61.641 0.841 RESID 77 (S): CB 63.484 63.484 63.144 0.340 RESID 77 (S): H 7.843 7.843 7.546 0.297 RESID 78 (V): N 124.171 124.171 122.816 1.355 RESID 78 (V): HA 3.573 3.573 3.765 -0.192 RESID 78 (V): CA 66.724 66.724 65.257 1.467 RESID 78 (V): CB 30.984 30.984 31.788 -0.804 RESID 78 (V): H 8.153 8.153 8.428 -0.275 RESID 79 (Q): N 120.008 120.008 118.602 1.406 RESID 79 (Q): HA 3.929 3.929 3.867 0.062 RESID 79 (Q): CA 59.386 59.386 59.849 -0.463 RESID 79 (Q): CB 28.779 28.779 28.459 0.320 RESID 79 (Q): H 8.688 8.688 8.560 0.128 RESID 80 (Q): N 116.870 116.870 117.925 -1.055 RESID 80 (Q): HA 3.775 3.775 4.017 -0.242 RESID 80 (Q): CA 58.526 58.526 58.874 -0.348 RESID 80 (Q): CB 27.977 27.977 28.453 -0.476 RESID 80 (Q): H 7.850 7.850 7.747 0.103 RESID 81 (R): N 119.074 119.074 119.738 -0.664 RESID 81 (R): HA 3.992 3.992 4.098 -0.106 RESID 81 (R): CA 56.634 56.634 58.844 -2.210 RESID 81 (R): CB 28.322 28.322 30.158 -1.836 RESID 81 (R): H 7.520 7.520 7.430 0.090 RESID 82 (L): N 117.238 117.238 118.594 -1.356 RESID 82 (L): HA 3.891 3.891 4.332 -0.441 RESID 82 (L): CA 57.437 57.437 57.873 -0.436 RESID 82 (L): CB 40.810 40.810 41.121 -0.311 RESID 82 (L): H 8.189 8.189 8.239 -0.050 RESID 83 (K): N 114.899 114.899 118.882 -3.983 RESID 83 (K): HA 3.945 3.945 4.047 -0.102 RESID 83 (K): CA 57.666 57.666 58.947 -1.280 RESID 83 (K): CB 31.987 31.987 32.256 -0.269 RESID 83 (K): H 7.064 7.064 7.468 -0.404 RESID 84 (L): N 117.840 117.840 118.016 -0.176 RESID 84 (L): HA 3.873 3.873 4.027 -0.154 RESID 84 (L): CA 55.315 55.315 56.073 -0.758 RESID 84 (L): CB 40.929 40.929 41.391 -0.462 RESID 84 (L): H 7.271 7.271 7.734 -0.463 RESID 85 (Y): N 119.720 119.720 116.901 2.819 RESID 85 (Y): HA 4.255 4.255 4.566 -0.311 RESID 85 (Y): CA 58.067 58.067 56.216 1.851 RESID 85 (Y): CB 39.068 39.068 36.029 3.039 RESID 85 (Y): H 7.633 7.633 7.124 0.509 RESID 86 (N): N 119.638 119.638 118.136 1.502 RESID 86 (N): HA 4.474 4.474 4.410 0.064 RESID 86 (N): CA 53.882 53.882 55.897 -2.015 RESID 86 (N): CB 38.742 38.742 38.801 -0.059 RESID 86 (N): H 8.622 8.622 7.947 0.675 RESID 87 (K): N 116.321 116.321 118.219 -1.898 RESID 87 (K): HA 4.498 4.498 4.343 0.155 RESID 87 (K): CA 54.169 54.169 56.043 -1.874 RESID 87 (K): CB 34.673 34.673 33.915 0.758 RESID 87 (K): H 7.631 7.631 7.878 -0.247 RESID 88 (V): N 125.141 125.141 120.985 4.156 RESID 88 (V): HA 3.622 3.622 4.421 -0.799 RESID 88 (V): CA 61.966 61.966 57.627 4.339 RESID 88 (V): CB 32.288 32.288 30.463 1.825 RESID 88 (V): H 8.357 8.357 8.374 -0.017 RESID 89 (P): HA 4.253 4.253 4.774 -0.521 RESID 89 (P): CA 63.340 63.340 61.427 1.913 RESID 89 (P): CB 31.554 31.554 31.709 -0.155 RESID 90 (P): HA 4.500 4.500 4.263 0.237 RESID 90 (P): CA 65.979 65.979 65.275 0.704 RESID 90 (P): CB 32.188 32.188 32.181 0.007 RESID 91 (N): N 112.735 112.735 115.133 -2.398 RESID 91 (N): HA 4.655 4.655 4.379 0.276 RESID 91 (N): CA 51.875 51.875 53.963 -2.088 RESID 91 (N): CB 37.443 37.443 38.109 -0.666 RESID 91 (N): H 9.163 9.163 8.172 0.991 RESID 92 (G): N 108.893 108.893 106.862 2.031 RESID 92 (G): CA 43.441 43.441 44.956 -1.516 RESID 92 (G): H 7.898 7.898 7.392 0.506 RESID 93 (L): N 117.751 117.751 126.239 -8.488 RESID 93 (L): HA 4.324 4.324 4.095 0.229 RESID 93 (L): CA 53.767 53.767 54.547 -0.780 RESID 93 (L): CB 47.527 47.527 41.789 5.738 RESID 93 (L): H 8.508 8.508 7.623 0.885 RESID 94 (V): N 126.296 126.296 128.637 -2.341 RESID 94 (V): HA 4.350 4.350 4.490 -0.140 RESID 94 (V): CA 60.475 60.475 61.706 -1.231 RESID 94 (V): CB 32.168 32.168 32.105 0.063 RESID 94 (V): H 8.168 8.168 7.864 0.304 RESID 95 (V): N 125.531 125.531 118.754 6.777 RESID 95 (V): HA 4.140 4.140 5.028 -0.888 RESID 95 (V): CA 60.303 60.303 59.701 0.602 RESID 95 (V): CB 35.195 35.195 34.362 0.833 RESID 95 (V): H 8.744 8.744 8.469 0.275 RESID 96 (Y): N 123.577 123.577 122.830 0.747 RESID 96 (Y): HA 5.332 5.332 5.654 -0.322 RESID 96 (Y): CA 56.577 56.577 55.801 0.776 RESID 96 (Y): CB 40.620 40.620 41.572 -0.952 RESID 96 (Y): H 8.698 8.698 9.223 -0.525 RESID 97 (C): N 120.144 120.144 122.114 -1.970 RESID 97 (C): HA 5.548 5.548 5.786 -0.238 RESID 97 (C): CA 56.577 56.577 58.053 -1.476 RESID 97 (C): CB 31.786 31.786 31.013 0.773 RESID 97 (C): H 8.796 8.796 8.496 0.300 RESID 98 (G): N 112.534 112.534 113.107 -0.573 RESID 98 (G): CA 45.798 45.798 45.648 0.151 RESID 98 (G): H 8.776 8.776 8.342 0.434 RESID 99 (T): N 119.083 119.083 115.913 3.170 RESID 99 (T): HA 4.821 4.821 5.390 -0.569 RESID 99 (T): CA 62.294 62.294 62.145 0.149 RESID 99 (T): CB 69.781 69.781 71.126 -1.345 RESID 99 (T): H 8.168 8.168 8.296 -0.128 RESID 100 (I): N 122.250 122.250 122.435 -0.185 RESID 100 (I): HA 4.577 4.577 4.686 -0.109 RESID 100 (I): CA 58.583 58.583 58.693 -0.110 RESID 100 (I): CB 40.509 40.509 40.712 -0.203 RESID 100 (I): H 8.838 8.838 8.537 0.301 RESID 101 (V): N 120.622 120.622 124.251 -3.629 RESID 101 (V): HA 4.650 4.650 4.755 -0.105 RESID 101 (V): CA 60.590 60.590 59.226 1.364 RESID 101 (V): CB 32.889 32.889 34.646 -1.757 RESID 101 (V): H 8.310 8.310 8.348 -0.038 RESID 102 (T): N 118.661 118.661 119.795 -1.134 RESID 102 (T): HA 4.658 4.658 4.655 0.003 RESID 102 (T): CA 60.590 60.590 60.362 0.228 RESID 102 (T): CB 71.189 71.189 70.390 0.799 RESID 102 (T): H 8.867 8.867 8.101 0.766 RESID 103 (E): N 121.906 121.906 121.145 0.761 RESID 103 (E): HA 3.918 3.918 4.115 -0.197 RESID 103 (E): CA 58.927 58.927 58.803 0.124 RESID 103 (E): CB 28.930 28.930 28.973 -0.043 RESID 103 (E): H 9.243 9.243 8.835 0.408 RESID 104 (E): N 116.013 116.013 118.359 -2.346 RESID 104 (E): HA 4.174 4.174 4.150 0.024 RESID 104 (E): CA 56.233 56.233 56.168 0.065 RESID 104 (E): CB 29.467 29.467 28.999 0.468 RESID 104 (E): H 7.716 7.716 7.946 -0.230 RESID 105 (G): N 109.001 109.001 107.942 1.059 RESID 105 (G): CA 44.705 44.705 45.494 -0.789 RESID 105 (G): H 8.045 8.045 7.846 0.199 RESID 106 (K): N 119.559 119.559 118.661 0.898 RESID 106 (K): HA 4.331 4.331 4.665 -0.334 RESID 106 (K): CA 54.455 54.455 54.445 0.010 RESID 106 (K): CB 33.422 33.422 33.551 -0.129 RESID 106 (K): H 6.924 6.924 7.552 -0.628 RESID 107 (E): N 121.771 121.771 124.963 -3.192 RESID 107 (E): HA 4.954 4.954 4.340 0.614 RESID 107 (E): CA 55.602 55.602 56.397 -0.795 RESID 107 (E): CB 31.285 31.285 30.466 0.819 RESID 107 (E): H 8.371 8.371 8.706 -0.335 RESID 108 (K): N 125.216 125.216 121.391 3.825 RESID 108 (K): HA 4.440 4.440 4.389 0.051 RESID 108 (K): CA 55.086 55.086 55.425 -0.339 RESID 108 (K): CB 35.915 35.915 34.131 1.784 RESID 108 (K): H 8.946 8.946 7.997 0.949 RESID 109 (K): N 125.136 125.136 127.819 -2.683 RESID 109 (K): HA 4.636 4.636 4.525 0.111 RESID 109 (K): CA 55.774 55.774 55.905 -0.131 RESID 109 (K): CB 32.800 32.800 32.223 0.577 RESID 109 (K): H 8.548 8.548 8.567 -0.019 RESID 110 (V): N 125.626 125.626 127.808 -2.182 RESID 110 (V): HA 4.076 4.076 4.166 -0.090 RESID 110 (V): CA 61.564 61.564 61.700 -0.137 RESID 110 (V): CB 33.892 33.892 32.783 1.109 RESID 110 (V): H 8.850 8.850 9.034 -0.184 RESID 111 (N): N 126.837 126.837 126.089 0.748 RESID 111 (N): HA 5.288 5.288 5.444 -0.156 RESID 111 (N): CA 53.309 53.309 52.247 1.062 RESID 111 (N): CB 40.469 40.469 40.051 0.418 RESID 111 (N): H 8.711 8.711 8.432 0.279 RESID 112 (I): N 125.729 125.729 124.477 1.252 RESID 112 (I): HA 4.384 4.384 4.522 -0.138 RESID 112 (I): CA 60.189 60.189 61.133 -0.944 RESID 112 (I): CB 41.852 41.852 42.236 -0.384 RESID 112 (I): H 8.931 8.931 8.595 0.336 RESID 113 (D): N 122.734 122.734 123.552 -0.818 RESID 113 (D): HA 5.790 5.790 5.949 -0.159 RESID 113 (D): CA 52.205 52.205 53.566 -1.361 RESID 113 (D): CB 43.521 43.521 43.723 -0.202 RESID 113 (D): H 8.116 8.116 8.465 -0.349 RESID 114 (F): N 116.385 116.385 117.958 -1.573 RESID 114 (F): HA 4.703 4.703 4.694 0.009 RESID 114 (F): CA 56.462 56.462 56.494 -0.032 RESID 114 (F): CB 39.707 39.707 40.956 -1.249 RESID 114 (F): H 8.613 8.613 8.188 0.425 RESID 115 (E): N 124.642 124.642 120.227 4.415 RESID 115 (E): HA 4.793 4.793 4.318 0.475 RESID 115 (E): CA 51.703 51.703 53.432 -1.729 RESID 115 (E): CB 31.125 31.125 29.502 1.623 RESID 115 (E): H 8.591 8.591 8.308 0.283 RESID 116 (P): HA 4.583 4.583 4.217 0.366 RESID 116 (P): CA 62.351 62.351 62.440 -0.089 RESID 116 (P): CB 30.962 30.962 32.200 -1.238 RESID 117 (F): N 116.676 116.676 115.115 1.561 RESID 117 (F): HA 4.194 4.194 4.507 -0.313 RESID 117 (F): CA 58.639 58.639 58.077 0.562 RESID 117 (F): CB 38.752 38.752 40.111 -1.359 RESID 117 (F): H 7.842 7.842 8.287 -0.445 RESID 118 (K): N 118.589 118.589 119.929 -1.340 RESID 118 (K): HA 4.183 4.183 4.275 -0.092 RESID 118 (K): CA 52.334 52.334 52.413 -0.079 RESID 118 (K): CB 34.193 34.193 32.285 1.908 RESID 118 (K): H 6.889 6.889 7.024 -0.135 RESID 119 (P): HA 4.523 4.523 4.451 0.072 RESID 119 (P): CA 62.616 62.616 62.271 0.345 RESID 119 (P): CB 32.172 32.172 32.328 -0.156 RESID 120 (I): N 121.968 121.968 121.821 0.147 RESID 120 (I): HA 3.906 3.906 4.095 -0.189 RESID 120 (I): CA 60.418 60.418 59.320 1.098 RESID 120 (I): CB 38.805 38.805 38.176 0.629 RESID 120 (I): H 7.440 7.440 7.821 -0.381 RESID 121 (N): N 120.951 120.951 123.302 -2.351 RESID 121 (N): HA 4.632 4.632 4.501 0.131 RESID 121 (N): CA 53.882 53.882 54.568 -0.686 RESID 121 (N): CB 39.298 39.298 39.089 0.209 RESID 121 (N): H 8.112 8.112 8.497 -0.385 RESID 122 (Q): N 118.826 118.826 115.405 3.421 RESID 122 (Q): HA 4.412 4.412 4.371 0.041 RESID 122 (Q): CA 54.398 54.398 54.743 -0.345 RESID 122 (Q): CB 31.486 31.486 30.817 0.669 RESID 122 (Q): H 7.009 7.009 7.644 -0.635 RESID 123 (F): N 122.795 122.795 118.641 4.154 RESID 123 (F): HA 4.714 4.714 4.445 0.269 RESID 123 (F): CA 57.207 57.207 58.263 -1.056 RESID 123 (F): CB 39.718 39.718 38.999 0.719 RESID 123 (F): H 8.335 8.335 8.860 -0.525 RESID 124 (M): N 126.990 126.990 126.965 0.025 RESID 124 (M): HA 3.984 3.984 4.509 -0.525 RESID 124 (M): CA 54.799 54.799 54.345 0.454 RESID 124 (M): CB 37.330 37.330 35.958 1.372 RESID 124 (M): H 7.992 7.992 8.530 -0.538 RESID 125 (Y): N 122.216 122.216 125.709 -3.493 RESID 125 (Y): HA 4.904 4.904 4.511 0.393 RESID 125 (Y): CA 56.749 56.749 57.290 -0.541 RESID 125 (Y): CB 41.153 41.153 40.251 0.902 RESID 125 (Y): H 7.552 7.552 8.152 -0.600 RESID 126 (F): N 124.584 124.584 118.776 5.808 RESID 126 (F): HA 4.075 4.075 4.708 -0.633 RESID 126 (F): CA 56.405 56.405 55.758 0.647 RESID 126 (F): CB 44.419 44.419 40.393 4.026 RESID 126 (F): H 8.271 8.271 6.701 1.570 RESID 127 (C): N 124.011 124.011 120.303 3.708 RESID 127 (C): HA 4.796 4.796 4.526 0.270 RESID 127 (C): CA 57.840 57.840 58.653 -0.813 RESID 127 (C): CB 25.931 25.931 30.433 -4.502 RESID 127 (C): H 8.442 8.442 8.883 -0.441 RESID 128 (D): N 127.486 127.486 122.091 5.395 RESID 128 (D): HA 5.006 5.006 4.548 0.458 RESID 128 (D): CA 52.506 52.506 55.097 -2.591 RESID 128 (D): CB 44.396 44.396 41.411 2.985 RESID 128 (D): H 8.907 8.907 8.449 0.458 RESID 129 (N): N 119.092 119.092 119.328 -0.236 RESID 129 (N): HA 4.664 4.664 4.410 0.254 RESID 129 (N): CA 52.735 52.735 53.963 -1.228 RESID 129 (N): CB 37.902 37.902 37.913 -0.011 RESID 129 (N): H 9.136 9.136 8.894 0.242 RESID 130 (K): N 114.367 114.367 113.896 0.471 RESID 130 (K): HA 4.163 4.163 4.383 -0.220 RESID 130 (K): CA 54.226 54.226 55.293 -1.067 RESID 130 (K): CB 34.092 34.092 34.129 -0.037 RESID 130 (K): H 7.115 7.115 7.262 -0.147 RESID 131 (F): N 121.117 121.117 121.039 0.078 RESID 131 (F): HA 4.515 4.515 4.474 0.041 RESID 131 (F): CA 57.150 57.150 59.299 -2.149 RESID 131 (F): CB 39.089 39.089 39.948 -0.859 RESID 131 (F): H 9.291 9.291 8.767 0.524 RESID 132 (H): N 121.897 121.897 125.461 -3.564 RESID 132 (H): HA 4.383 4.383 4.859 -0.476 RESID 132 (H): CA 56.003 56.003 55.462 0.541 RESID 132 (H): CB 28.343 28.343 30.844 -2.501 RESID 132 (H): H 9.026 9.026 8.468 0.558 RESID 133 (T): N 117.915 117.915 118.083 -0.168 RESID 133 (T): HA 4.612 4.612 4.686 -0.074 RESID 133 (T): CA 61.679 61.679 61.738 -0.059 RESID 133 (T): CB 73.856 73.856 70.396 3.460 RESID 133 (T): H 8.700 8.700 8.559 0.141 RESID 134 (E): N 129.072 129.072 128.349 0.723 RESID 134 (E): HA 3.979 3.979 4.240 -0.261 RESID 134 (E): CA 60.533 60.533 59.136 1.397 RESID 134 (E): CB 27.503 27.503 29.806 -2.303 RESID 134 (E): H 10.805 10.805 8.453 2.352 RESID 135 (A): N 122.099 122.099 122.179 -0.080 RESID 135 (A): HA 4.071 4.071 4.039 0.032 RESID 135 (A): CA 54.513 54.513 55.161 -0.648 RESID 135 (A): CB 18.761 18.761 17.710 1.051 RESID 135 (A): H 8.590 8.590 8.641 -0.051 RESID 136 (L): N 116.720 116.720 117.836 -1.116 RESID 136 (L): HA 4.054 4.054 3.971 0.083 RESID 136 (L): CA 56.577 56.577 57.965 -1.388 RESID 136 (L): CB 41.311 41.311 41.519 -0.208 RESID 136 (L): H 7.471 7.471 7.833 -0.362 RESID 137 (T): N 117.177 117.177 112.789 4.388 RESID 137 (T): HA 4.005 4.005 4.023 -0.018 RESID 137 (T): CA 66.610 66.610 65.415 1.195 RESID 137 (T): CB 67.980 67.980 68.849 -0.869 RESID 137 (T): H 8.044 8.044 7.599 0.445 RESID 138 (A): N 124.719 124.719 124.632 0.087 RESID 138 (A): HA 4.001 4.001 4.144 -0.143 RESID 138 (A): CA 54.914 54.914 54.893 0.021 RESID 138 (A): CB 17.497 17.497 18.642 -1.145 RESID 138 (A): H 7.695 7.695 8.236 -0.541 RESID 139 (L): N 120.059 120.059 120.339 -0.280 RESID 139 (L): HA 3.999 3.999 3.973 0.026 RESID 139 (L): CA 57.494 57.494 58.058 -0.564 RESID 139 (L): CB 41.812 41.812 40.865 0.946 RESID 139 (L): H 7.345 7.345 8.306 -0.961 RESID 140 (L): N 117.771 117.771 117.740 0.031 RESID 140 (L): HA 3.957 3.957 3.938 0.019 RESID 140 (L): CA 56.978 56.978 58.307 -1.329 RESID 140 (L): CB 41.239 41.239 41.427 -0.188 RESID 140 (L): H 7.748 7.748 7.921 -0.173 RESID 141 (S): N 114.778 114.778 113.161 1.617 RESID 141 (S): HA 4.107 4.107 4.191 -0.084 RESID 141 (S): CA 60.647 60.647 60.826 -0.179 RESID 141 (S): CB 62.650 62.650 63.196 -0.546 RESID 141 (S): H 7.807 7.807 7.548 0.259 RESID 142 (D): N 121.827 121.827 121.680 0.147 RESID 142 (D): HA 4.358 4.358 4.482 -0.124 RESID 142 (D): CA 56.061 56.061 56.817 -0.756 RESID 142 (D): CB 40.609 40.609 41.149 -0.540 RESID 142 (D): H 7.878 7.878 8.267 -0.389 RESID 143 (L): N 120.220 120.220 119.804 0.416 RESID 143 (L): HA 3.972 3.972 4.113 -0.141 RESID 143 (L): CA 56.462 56.462 56.376 0.086 RESID 143 (L): CB 42.214 42.214 42.521 -0.307 RESID 143 (L): H 7.846 7.846 8.136 -0.290 N HA C CA CB H RESID 3 (D): -0.950 -0.034 ----- -1.041 -0.406 -0.373 RESID 4 (D): 4.317 -0.578 ----- 0.076 -2.675 -0.036 RESID 5 (P): ----- -0.176 ----- -1.343 -0.318 ----- RESID 6 (S): 1.936 -0.175 ----- -0.421 0.307 0.311 RESID 7 (A): 1.095 -0.391 ----- -0.644 0.422 -0.628 RESID 8 (A): 0.343 -0.204 ----- -1.455 0.362 0.046 RESID 9 (D): 2.052 -0.003 ----- -2.010 0.339 0.030 RESID 10 (R): 1.573 -0.403 ----- -1.478 -0.536 0.036 RESID 11 (N): 1.022 -0.139 ----- -0.820 -0.711 0.379 RESID 12 (V): 0.789 1.016 ----- -0.839 -0.036 -0.142 RESID 13 (E): 1.287 -0.577 ----- 5.741 0.891 -0.015 RESID 14 (I): -0.092 0.174 ----- -5.438 -1.369 0.485 RESID 15 (W): 3.200 -0.571 ----- 3.014 -0.245 0.618 RESID 16 (K): -3.221 -0.677 ----- 1.869 0.177 0.240 RESID 17 (I): 1.139 -0.193 ----- -1.189 -1.198 -0.837 RESID 18 (K): 2.728 -0.433 ----- 1.431 0.527 0.504 RESID 19 (K): 0.658 -0.515 ----- 0.353 -0.445 0.004 RESID 20 (L): 1.121 -0.276 ----- 0.313 -0.371 0.322 RESID 21 (I): 0.135 -0.659 ----- 3.844 1.160 0.159 RESID 22 (K): -1.397 -0.233 ----- -0.563 -0.478 -0.336 RESID 23 (S): 0.718 -0.259 ----- 0.405 -1.210 0.156 RESID 24 (L): -1.020 0.447 ----- -0.753 -0.003 0.461 RESID 25 (E): 1.850 -0.267 ----- -0.046 -0.164 0.543 RESID 26 (A): -0.476 -0.261 ----- 0.292 -0.453 -0.345 RESID 27 (A): -2.351 -0.174 ----- -0.751 -0.056 -0.627 RESID 28 (R): 1.509 0.020 ----- -1.068 0.394 0.596 RESID 29 (G): 2.269 ----- ----- -0.440 ----- -0.095 RESID 30 (N): 3.111 0.070 ----- -1.522 -1.351 -0.189 RESID 31 (G): 4.669 ----- ----- -0.913 ----- -0.504 RESID 32 (T): -4.163 0.318 ----- -0.376 ----- -0.022 RESID 33 (S): -0.097 -0.378 ----- 0.684 -0.008 -0.595 RESID 34 (M): 0.892 -0.108 ----- 1.541 0.645 0.518 RESID 35 (I): 7.320 1.973 ----- -0.206 -1.303 1.575 RESID 36 (S): 0.198 -0.176 ----- -0.830 0.249 0.247 RESID 37 (L): 4.655 0.070 ----- 0.124 -0.107 1.096 RESID 38 (I): 13.458 0.104 ----- 0.427 -2.200 0.462 RESID 39 (I): 3.795 -0.192 ----- -0.692 3.060 0.971 RESID 40 (P): ----- -0.359 ----- 5.601 0.248 ----- RESID 41 (P): ----- -0.580 ----- 3.343 0.381 ----- RESID 42 (K): -3.894 -0.455 ----- 0.586 -2.173 -0.287 RESID 43 (D): 3.907 -0.339 ----- -0.563 -1.627 -0.198 RESID 44 (Q): -0.037 -0.074 ----- -0.397 0.137 1.273 RESID 45 (I): 4.926 -0.394 ----- 0.039 -1.519 -0.225 RESID 46 (S): -1.804 -0.233 ----- -0.969 -1.504 0.028 RESID 47 (R): 1.606 -0.269 ----- 0.078 1.195 -0.626 RESID 48 (V): 2.908 -0.533 ----- -0.582 0.335 -0.398 RESID 49 (A): 2.581 -0.139 ----- 0.294 -0.609 1.148 RESID 50 (K): 0.495 -0.277 ----- 0.273 -0.879 -0.437 RESID 51 (M): 3.466 -0.205 ----- 0.278 -1.311 -0.825 RESID 52 (L): -0.072 -0.533 ----- 0.393 -0.294 0.404 RESID 53 (A): 1.683 0.088 ----- -0.600 -0.541 0.177 RESID 54 (D): 5.141 -0.072 ----- 0.143 -1.607 0.477 RESID 55 (E): 2.813 -0.177 ----- -0.326 -0.424 0.612 RESID 56 (F): 1.844 0.433 ----- 0.243 0.325 0.666 RESID 57 (G): 0.970 ----- ----- 0.039 ----- -0.061 RESID 58 (T): 2.973 -0.199 ----- 0.203 -0.535 0.227 RESID 59 (A): 1.373 -0.188 ----- -0.513 0.133 0.569 RESID 60 (S): -0.465 0.523 ----- 1.324 -0.073 -0.428 RESID 61 (N): -2.764 -0.143 ----- -0.432 -0.038 -0.106 RESID 62 (I): 2.208 -0.214 ----- 1.119 -0.555 0.075 RESID 63 (K): 3.879 -0.303 ----- 0.709 0.199 0.067 RESID 64 (S): -3.966 0.080 ----- -0.762 0.184 -0.385 RESID 65 (R): 3.860 0.403 ----- 0.247 3.123 0.058 RESID 66 (V): -2.329 -0.049 ----- -1.259 0.309 -0.253 RESID 67 (N): 2.330 0.002 ----- -0.463 -0.311 -0.363 RESID 68 (R): 0.246 -0.417 ----- 0.416 0.481 0.826 RESID 69 (L): -2.272 -0.506 ----- 0.947 -0.629 -0.420 RESID 70 (S): 2.039 -0.138 ----- 0.436 -0.271 0.020 RESID 71 (V): 1.783 -0.457 ----- 1.688 -0.188 -0.225 RESID 72 (L): -0.793 -0.330 ----- 0.557 -0.758 0.252 RESID 73 (G): 0.279 ----- ----- -0.322 ----- 0.157 RESID 74 (A): 3.153 0.122 ----- 0.742 -0.895 0.391 RESID 75 (I): -0.045 -0.271 ----- 0.677 0.296 0.473 RESID 76 (T): 3.980 0.287 ----- 0.092 0.026 -0.003 RESID 77 (S): -0.578 -0.038 ----- 0.841 0.340 0.297 RESID 78 (V): 1.355 -0.192 ----- 1.467 -0.804 -0.275 RESID 79 (Q): 1.406 0.062 ----- -0.463 0.320 0.128 RESID 80 (Q): -1.055 -0.242 ----- -0.348 -0.476 0.103 RESID 81 (R): -0.664 -0.106 ----- -2.210 -1.836 0.090 RESID 82 (L): -1.356 -0.441 ----- -0.436 -0.311 -0.050 RESID 83 (K): -3.983 -0.102 ----- -1.280 -0.269 -0.404 RESID 84 (L): -0.176 -0.154 ----- -0.758 -0.462 -0.463 RESID 85 (Y): 2.819 -0.311 ----- 1.851 3.039 0.509 RESID 86 (N): 1.502 0.064 ----- -2.015 -0.059 0.675 RESID 87 (K): -1.898 0.155 ----- -1.874 0.758 -0.247 RESID 88 (V): 4.156 -0.799 ----- 4.339 1.825 -0.017 RESID 89 (P): ----- -0.521 ----- 1.913 -0.155 ----- RESID 90 (P): ----- 0.237 ----- 0.704 0.007 ----- RESID 91 (N): -2.398 0.276 ----- -2.088 -0.666 0.991 RESID 92 (G): 2.031 ----- ----- -1.516 ----- 0.506 RESID 93 (L): -8.488 0.229 ----- -0.780 5.738 0.885 RESID 94 (V): -2.341 -0.140 ----- -1.231 0.063 0.304 RESID 95 (V): 6.777 -0.888 ----- 0.602 0.833 0.275 RESID 96 (Y): 0.747 -0.322 ----- 0.776 -0.952 -0.525 RESID 97 (C): -1.970 -0.238 ----- -1.476 0.773 0.300 RESID 98 (G): -0.573 ----- ----- 0.151 ----- 0.434 RESID 99 (T): 3.170 -0.569 ----- 0.149 -1.345 -0.128 RESID 100 (I): -0.185 -0.109 ----- -0.110 -0.203 0.301 RESID 101 (V): -3.629 -0.105 ----- 1.364 -1.757 -0.038 RESID 102 (T): -1.134 0.003 ----- 0.228 0.799 0.766 RESID 103 (E): 0.761 -0.197 ----- 0.124 -0.043 0.408 RESID 104 (E): -2.346 0.024 ----- 0.065 0.468 -0.230 RESID 105 (G): 1.059 ----- ----- -0.789 ----- 0.199 RESID 106 (K): 0.898 -0.334 ----- 0.010 -0.129 -0.628 RESID 107 (E): -3.192 0.614 ----- -0.795 0.819 -0.335 RESID 108 (K): 3.825 0.051 ----- -0.339 1.784 0.949 RESID 109 (K): -2.683 0.111 ----- -0.131 0.577 -0.019 RESID 110 (V): -2.182 -0.090 ----- -0.137 1.109 -0.184 RESID 111 (N): 0.748 -0.156 ----- 1.062 0.418 0.279 RESID 112 (I): 1.252 -0.138 ----- -0.944 -0.384 0.336 RESID 113 (D): -0.818 -0.159 ----- -1.361 -0.202 -0.349 RESID 114 (F): -1.573 0.009 ----- -0.032 -1.249 0.425 RESID 115 (E): 4.415 0.475 ----- -1.729 1.623 0.283 RESID 116 (P): ----- 0.366 ----- -0.089 -1.238 ----- RESID 117 (F): 1.561 -0.313 ----- 0.562 -1.359 -0.445 RESID 118 (K): -1.340 -0.092 ----- -0.079 1.908 -0.135 RESID 119 (P): ----- 0.072 ----- 0.345 -0.156 ----- RESID 120 (I): 0.147 -0.189 ----- 1.098 0.629 -0.381 RESID 121 (N): -2.351 0.131 ----- -0.686 0.209 -0.385 RESID 122 (Q): 3.421 0.041 ----- -0.345 0.669 -0.635 RESID 123 (F): 4.154 0.269 ----- -1.056 0.719 -0.525 RESID 124 (M): 0.025 -0.525 ----- 0.454 1.372 -0.538 RESID 125 (Y): -3.493 0.393 ----- -0.541 0.902 -0.600 RESID 126 (F): 5.808 -0.633 ----- 0.647 4.026 1.570 RESID 127 (C): 3.708 0.270 ----- -0.813 -4.502 -0.441 RESID 128 (D): 5.395 0.458 ----- -2.591 2.985 0.458 RESID 129 (N): -0.236 0.254 ----- -1.228 -0.011 0.242 RESID 130 (K): 0.471 -0.220 ----- -1.067 -0.037 -0.147 RESID 131 (F): 0.078 0.041 ----- -2.149 -0.859 0.524 RESID 132 (H): -3.564 -0.476 ----- 0.541 -2.501 0.558 RESID 133 (T): -0.168 -0.074 ----- -0.059 3.460 0.141 RESID 134 (E): 0.723 -0.261 ----- 1.397 -2.303 2.352 RESID 135 (A): -0.080 0.032 ----- -0.648 1.051 -0.051 RESID 136 (L): -1.116 0.083 ----- -1.388 -0.208 -0.362 RESID 137 (T): 4.388 -0.018 ----- 1.195 -0.869 0.445 RESID 138 (A): 0.087 -0.143 ----- 0.021 -1.145 -0.541 RESID 139 (L): -0.280 0.026 ----- -0.564 0.946 -0.961 RESID 140 (L): 0.031 0.019 ----- -1.329 -0.188 -0.173 RESID 141 (S): 1.617 -0.084 ----- -0.179 -0.546 0.259 RESID 142 (D): 0.147 -0.124 ----- -0.756 -0.540 -0.389 RESID 143 (L): 0.416 -0.141 ----- 0.086 -0.307 -0.290 DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 135 Average Difference: -0.811 +/- 2.755 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 149 Average Difference: 0.096 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 142 Average Difference: 0.053 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.294 ppm Count: 133 Average Difference: 0.033 +/- 1.299 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 135 Average Difference: -0.093 +/- 0.523 ppm