For BMRB entry 19013: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.400 -0.233 RESID 2 (S): C 170.960 170.960 174.832 -3.872 RESID 2 (S): CA 57.139 57.139 59.089 -1.950 RESID 2 (S): CB 63.027 63.027 63.479 -0.452 RESID 3 (L): N 123.102 123.102 121.915 1.187 RESID 3 (L): HA 4.415 4.415 4.444 -0.029 RESID 3 (L): C 177.886 177.886 176.637 1.249 RESID 3 (L): CA 55.625 55.625 54.358 1.267 RESID 3 (L): CB 42.334 42.334 42.938 -0.604 RESID 4 (G): N 110.546 110.546 107.865 2.681 RESID 4 (G): C 174.473 174.473 173.380 1.093 RESID 4 (G): CA 45.270 45.270 44.355 0.915 RESID 5 (S): N 115.839 115.839 113.874 1.965 RESID 5 (S): HA 4.472 4.472 4.191 0.281 RESID 5 (S): C 175.085 175.085 173.656 1.429 RESID 5 (S): CA 58.419 58.419 58.903 -0.484 RESID 5 (S): CB 63.648 63.648 63.380 0.268 RESID 6 (E): N 122.855 122.855 120.885 1.970 RESID 6 (E): HA 4.340 4.340 4.539 -0.199 RESID 6 (E): C 176.767 176.767 175.595 1.172 RESID 6 (E): CA 57.020 57.020 56.369 0.651 RESID 6 (E): CB 29.785 29.785 29.727 0.058 RESID 7 (S): N 116.046 116.046 117.731 -1.685 RESID 7 (S): HA 4.444 4.444 4.725 -0.281 RESID 7 (S): C 174.946 174.946 173.873 1.073 RESID 7 (S): CA 58.587 58.587 57.325 1.262 RESID 7 (S): CB 63.645 63.645 65.142 -1.498 RESID 8 (E): N 122.758 122.758 118.611 4.147 RESID 8 (E): HA 4.372 4.372 4.730 -0.358 RESID 8 (E): C 176.929 176.929 177.058 -0.129 RESID 8 (E): CA 56.902 56.902 55.392 1.510 RESID 8 (E): CB 29.837 29.837 31.219 -1.382 RESID 9 (T): N 113.221 113.221 113.878 -0.657 RESID 9 (T): HA 4.295 4.295 4.080 0.215 RESID 9 (T): C 175.371 175.371 175.597 -0.226 RESID 9 (T): CA 62.279 62.279 64.292 -2.013 RESID 9 (T): CB 69.828 69.828 69.011 0.817 RESID 10 (G): N 110.774 110.774 108.291 2.483 RESID 10 (G): C 173.283 173.283 173.846 -0.563 RESID 10 (G): CA 45.731 45.731 45.243 0.488 RESID 11 (N): N 116.215 116.215 118.847 -2.632 RESID 11 (N): HA 4.267 4.267 4.677 -0.410 RESID 11 (N): C 174.352 174.352 173.435 0.917 RESID 11 (N): CA 52.467 52.467 52.199 0.268 RESID 11 (N): CB 39.483 39.483 39.040 0.443 RESID 12 (A): N 121.979 121.979 121.540 0.439 RESID 12 (A): HA 5.985 5.985 5.530 0.455 RESID 12 (A): C 177.325 177.325 175.343 1.982 RESID 12 (A): CA 50.537 50.537 50.898 -0.361 RESID 12 (A): CB 21.830 21.830 22.279 -0.449 RESID 13 (V): N 116.191 116.191 116.494 -0.303 RESID 13 (V): HA 5.326 5.326 5.123 0.203 RESID 13 (V): C 175.275 175.275 173.979 1.296 RESID 13 (V): CA 58.762 58.762 59.061 -0.299 RESID 13 (V): CB 35.161 35.161 35.132 0.029 RESID 14 (V): N 119.334 119.334 121.835 -2.501 RESID 14 (V): HA 5.238 5.238 4.811 0.427 RESID 14 (V): C 174.716 174.716 175.249 -0.533 RESID 14 (V): CA 61.296 61.296 60.784 0.512 RESID 14 (V): CB 34.380 34.380 32.171 2.209 RESID 15 (V): N 127.812 127.812 128.890 -1.078 RESID 15 (V): HA 5.308 5.308 4.920 0.388 RESID 15 (V): C 176.256 176.256 175.422 0.834 RESID 15 (V): CA 60.155 60.155 60.830 -0.675 RESID 15 (V): CB 33.301 33.301 32.251 1.050 RESID 16 (F): N 122.243 122.243 120.997 1.246 RESID 16 (F): HA 5.919 5.919 5.877 0.042 RESID 16 (F): C 174.623 174.623 175.053 -0.430 RESID 16 (F): CA 56.135 56.135 55.248 0.887 RESID 16 (F): CB 42.093 42.093 42.256 -0.163 RESID 17 (G): N 106.894 106.894 108.692 -1.798 RESID 17 (G): C 174.023 174.023 173.453 0.570 RESID 17 (G): CA 44.961 44.961 45.318 -0.357 RESID 18 (Y): N 115.205 115.205 115.836 -0.631 RESID 18 (Y): HA 4.866 4.866 5.013 -0.147 RESID 18 (Y): C 173.847 173.847 173.044 0.803 RESID 18 (Y): CA 53.165 53.165 55.664 -2.499 RESID 18 (Y): CB 39.831 39.831 39.969 -0.138 RESID 19 (R): N 116.814 116.814 120.451 -3.637 RESID 19 (R): HA 4.455 4.455 4.693 -0.238 RESID 19 (R): C 177.198 177.198 177.138 0.060 RESID 19 (R): CA 54.928 54.928 54.547 0.381 RESID 19 (R): CB 30.721 30.721 33.869 -3.148 RESID 20 (E): N 125.261 125.261 122.498 2.763 RESID 20 (E): HA 4.057 4.057 4.264 -0.207 RESID 20 (E): C 180.643 180.643 176.561 4.082 RESID 20 (E): CA 59.529 59.529 58.682 0.847 RESID 20 (E): CB 29.863 29.863 29.187 0.676 RESID 21 (A): N 119.760 119.760 119.626 0.134 RESID 21 (A): HA 4.354 4.354 4.391 -0.037 RESID 21 (A): C 179.291 179.291 178.004 1.287 RESID 21 (A): CA 54.680 54.680 52.647 2.033 RESID 21 (A): CB 19.410 19.410 19.216 0.194 RESID 22 (I): N 109.751 109.751 111.450 -1.699 RESID 22 (I): HA 5.175 5.175 4.587 0.588 RESID 22 (I): C 175.636 175.636 176.300 -0.664 RESID 22 (I): CA 60.231 60.231 60.748 -0.517 RESID 22 (I): CB 38.445 38.445 39.121 -0.676 RESID 23 (T): N 118.763 118.763 119.431 -0.668 RESID 23 (T): HA 3.375 3.375 3.981 -0.606 RESID 23 (T): C 175.159 175.159 176.400 -1.241 RESID 23 (T): CA 68.267 68.267 67.709 0.558 RESID 23 (T): CB 69.564 69.564 68.117 1.447 RESID 24 (K): N 118.723 118.723 118.880 -0.157 RESID 24 (K): HA 3.663 3.663 4.016 -0.353 RESID 24 (K): C 178.421 178.421 179.089 -0.668 RESID 24 (K): CA 61.054 61.054 59.097 1.957 RESID 24 (K): CB 31.781 31.781 31.297 0.485 RESID 25 (Q): N 118.276 118.276 119.531 -1.255 RESID 25 (Q): HA 4.043 4.043 4.285 -0.242 RESID 25 (Q): C 179.248 179.248 178.455 0.793 RESID 25 (Q): CA 59.680 59.680 58.425 1.255 RESID 25 (Q): CB 28.245 28.245 29.047 -0.802 RESID 26 (I): N 122.000 122.000 121.152 0.848 RESID 26 (I): HA 3.769 3.769 3.869 -0.100 RESID 26 (I): C 177.797 177.797 177.768 0.029 RESID 26 (I): CA 62.178 62.178 64.048 -1.870 RESID 26 (I): CB 35.591 35.591 38.107 -2.516 RESID 27 (L): N 119.685 119.685 121.241 -1.556 RESID 27 (L): HA 3.918 3.918 4.037 -0.119 RESID 27 (L): C 178.173 178.173 177.998 0.175 RESID 27 (L): CA 58.307 58.307 57.975 0.332 RESID 27 (L): CB 41.087 41.087 41.817 -0.730 RESID 28 (A): N 118.927 118.927 120.893 -1.966 RESID 28 (A): HA 3.862 3.862 3.966 -0.104 RESID 28 (A): C 179.693 179.693 179.183 0.510 RESID 28 (A): CA 54.902 54.902 55.044 -0.142 RESID 28 (A): CB 18.116 18.116 17.631 0.485 RESID 29 (Y): N 119.687 119.687 118.608 1.079 RESID 29 (Y): HA 3.922 3.922 4.138 -0.216 RESID 29 (Y): C 178.234 178.234 177.569 0.665 RESID 29 (Y): CA 61.136 61.136 61.037 0.099 RESID 29 (Y): CB 38.376 38.376 38.602 -0.226 RESID 30 (F): N 115.353 115.353 117.147 -1.794 RESID 30 (F): HA 3.929 3.929 4.472 -0.543 RESID 30 (F): C 180.031 180.031 177.001 3.030 RESID 30 (F): CA 61.815 61.815 59.965 1.850 RESID 30 (F): CB 37.951 37.951 38.405 -0.454 RESID 31 (A): N 125.929 125.929 123.104 2.825 RESID 31 (A): HA 4.462 4.462 4.537 -0.075 RESID 31 (A): C 178.235 178.235 178.949 -0.714 RESID 31 (A): CA 53.794 53.794 54.287 -0.493 RESID 31 (A): CB 17.482 17.482 18.087 -0.605 RESID 32 (Q): N 113.541 113.541 118.318 -4.777 RESID 32 (Q): HA 3.956 3.956 3.826 0.130 RESID 32 (Q): C 177.465 177.465 176.974 0.491 RESID 32 (Q): CA 56.959 56.959 57.936 -0.977 RESID 32 (Q): CB 29.085 29.085 28.086 0.999 RESID 33 (F): N 114.638 114.638 114.667 -0.029 RESID 33 (F): HA 4.650 4.650 4.497 0.153 RESID 33 (F): C 175.848 175.848 175.947 -0.099 RESID 33 (F): CA 57.066 57.066 59.205 -2.139 RESID 33 (F): CB 37.930 37.930 41.017 -3.087 RESID 34 (G): N 106.452 106.452 104.061 2.391 RESID 34 (G): C 170.428 170.428 171.774 -1.346 RESID 34 (G): CA 44.564 44.564 45.357 -0.793 RESID 35 (E): N 118.228 118.228 118.858 -0.630 RESID 35 (E): HA 4.166 4.166 4.707 -0.541 RESID 35 (E): C 175.939 175.939 175.493 0.446 RESID 35 (E): CA 57.385 57.385 55.609 1.776 RESID 35 (E): CB 30.115 30.115 32.029 -1.914 RESID 36 (I): HA 4.564 4.564 4.104 0.460 RESID 36 (I): C 176.530 176.530 175.398 1.132 RESID 36 (I): CA 59.847 59.847 62.642 -2.795 RESID 36 (I): CB 41.594 41.594 39.293 2.301 RESID 37 (L): N 125.464 125.464 117.296 8.168 RESID 37 (L): HA 4.089 4.089 4.303 -0.214 RESID 37 (L): C 178.470 178.470 176.930 1.540 RESID 37 (L): CA 57.114 57.114 54.148 2.966 RESID 37 (L): CB 42.176 42.176 43.553 -1.377 RESID 38 (E): N 120.405 120.405 117.956 2.449 RESID 38 (E): HA 4.179 4.179 4.196 -0.017 RESID 38 (E): C 175.620 175.620 175.972 -0.352 RESID 38 (E): CA 58.630 58.630 56.822 1.808 RESID 38 (E): CB 29.551 29.551 30.470 -0.919 RESID 39 (D): N 117.746 117.746 119.547 -1.801 RESID 39 (D): HA 4.502 4.502 4.594 -0.092 RESID 39 (D): C 176.811 176.811 174.740 2.071 RESID 39 (D): CA 53.870 53.870 53.535 0.334 RESID 39 (D): CB 40.381 40.381 40.244 0.137 RESID 40 (L): N 127.180 127.180 125.686 1.494 RESID 40 (L): HA 4.310 4.310 4.646 -0.336 RESID 40 (L): C 177.950 177.950 174.935 3.015 RESID 40 (L): CA 55.104 55.104 54.904 0.200 RESID 40 (L): CB 41.706 41.706 45.052 -3.346 RESID 41 (E): N 120.599 120.599 126.440 -5.841 RESID 41 (E): HA 3.930 3.930 4.679 -0.749 RESID 41 (E): C 178.353 178.353 175.944 2.409 RESID 41 (E): CA 59.238 59.238 55.298 3.939 RESID 41 (E): CB 29.391 29.391 30.808 -1.417 RESID 42 (S): N 114.356 114.356 117.226 -2.870 RESID 42 (S): HA 4.209 4.209 4.222 -0.013 RESID 42 (S): C 175.221 175.221 173.701 1.520 RESID 42 (S): CA 60.331 60.331 58.914 1.417 RESID 42 (S): CB 62.849 62.849 63.158 -0.309 RESID 43 (E): N 119.711 119.711 123.246 -3.535 RESID 43 (E): HA 4.286 4.286 4.492 -0.206 RESID 43 (E): C 176.893 176.893 175.831 1.062 RESID 43 (E): CA 57.593 57.593 55.124 2.469 RESID 43 (E): CB 30.441 30.441 29.619 0.822 RESID 44 (L): N 117.788 117.788 124.129 -6.341 RESID 44 (L): HA 4.354 4.354 3.963 0.391 RESID 44 (L): C 177.944 177.944 177.346 0.598 RESID 44 (L): CA 54.941 54.941 54.481 0.460 RESID 44 (L): CB 42.375 42.375 41.060 1.315 RESID 45 (G): N 108.349 108.349 109.587 -1.238 RESID 45 (G): C 173.791 173.791 174.676 -0.885 RESID 45 (G): CA 45.637 45.637 45.727 -0.090 RESID 46 (D): N 119.869 119.869 119.176 0.693 RESID 46 (D): HA 4.689 4.689 4.869 -0.180 RESID 46 (D): C 176.628 176.628 176.671 -0.043 RESID 46 (D): CA 54.021 54.021 53.999 0.022 RESID 46 (D): CB 41.096 41.096 42.783 -1.688 RESID 47 (T): N 113.962 113.962 115.177 -1.215 RESID 47 (T): HA 4.258 4.258 3.852 0.406 RESID 47 (T): C 175.277 175.277 175.125 0.152 RESID 47 (T): CA 62.715 62.715 64.995 -2.280 RESID 47 (T): CB 69.504 69.504 68.350 1.154 RESID 48 (E): N 121.748 121.748 118.171 3.577 RESID 48 (E): HA 4.235 4.235 3.910 0.325 RESID 48 (E): C 177.221 177.221 176.322 0.899 RESID 48 (E): CA 57.505 57.505 57.649 -0.144 RESID 48 (E): CB 29.718 29.718 28.844 0.874 RESID 49 (T): N 113.781 113.781 105.476 8.305 RESID 49 (T): HA 4.160 4.160 3.763 0.397 RESID 49 (T): C 174.979 174.979 175.029 -0.050 RESID 49 (T): CA 62.989 62.989 62.535 0.454 RESID 49 (T): CB 69.198 69.198 67.563 1.635 RESID 50 (M): N 121.133 121.133 113.070 8.063 RESID 50 (M): HA 4.295 4.295 3.863 0.432 RESID 50 (M): C 175.846 175.846 175.146 0.700 RESID 50 (M): CA 55.981 55.981 56.938 -0.957 RESID 50 (M): CB 32.549 32.549 30.452 2.097 RESID 51 (R): N 120.641 120.641 117.842 2.799 RESID 51 (R): HA 4.338 4.338 4.556 -0.218 RESID 51 (R): C 176.213 176.213 176.094 0.119 RESID 51 (R): CA 55.879 55.879 55.326 0.553 RESID 51 (R): CB 30.606 30.606 31.294 -0.688 RESID 52 (T): N 116.663 116.663 112.378 4.285 RESID 52 (T): HA 4.564 4.564 4.164 0.400 RESID 52 (T): C 172.814 172.814 173.726 -0.912 RESID 52 (T): CA 59.828 59.828 62.028 -2.200 RESID 52 (T): CB 69.498 69.498 68.498 1.000 RESID 53 (P): HA 4.340 4.340 4.359 -0.019 RESID 53 (P): C 177.518 177.518 176.693 0.825 RESID 53 (P): CA 63.990 63.990 63.907 0.083 RESID 53 (P): CB 31.917 31.917 31.451 0.466 RESID 54 (G): N 108.804 108.804 104.852 3.952 RESID 54 (G): C 174.121 174.121 174.621 -0.500 RESID 54 (G): CA 45.369 45.369 44.700 0.669 RESID 55 (Y): N 119.872 119.872 116.439 3.433 RESID 55 (Y): HA 4.360 4.360 3.845 0.515 RESID 55 (Y): C 175.550 175.550 174.086 1.464 RESID 55 (Y): CA 58.508 58.508 61.331 -2.823 RESID 55 (Y): CB 38.907 38.907 36.867 2.040 RESID 56 (F): N 121.248 121.248 117.060 4.188 RESID 56 (F): HA 4.429 4.429 4.830 -0.401 RESID 56 (F): C 175.354 175.354 174.946 0.408 RESID 56 (F): CA 58.138 58.138 56.194 1.944 RESID 56 (F): CB 39.513 39.513 41.716 -2.203 RESID 57 (F): N 121.226 121.226 120.466 0.760 RESID 57 (F): HA 4.473 4.473 4.869 -0.396 RESID 57 (F): C 175.182 175.182 175.459 -0.277 RESID 57 (F): CA 57.826 57.826 56.944 0.882 RESID 57 (F): CB 39.529 39.529 39.276 0.253 RESID 58 (Q): N 121.160 121.160 127.793 -6.633 RESID 58 (Q): HA 4.232 4.232 4.455 -0.223 RESID 58 (Q): C 175.287 175.287 174.856 0.431 RESID 58 (Q): CA 55.406 55.406 55.048 0.358 RESID 58 (Q): CB 29.477 29.477 28.651 0.826 RESID 59 (Q): N 120.923 120.923 121.775 -0.852 RESID 59 (Q): HA 4.286 4.286 4.636 -0.350 RESID 59 (Q): C 175.318 175.318 174.028 1.290 RESID 59 (Q): CA 55.297 55.297 54.966 0.331 RESID 59 (Q): CB 29.419 29.419 30.688 -1.269 RESID 60 (A): N 126.737 126.737 125.148 1.589 RESID 60 (A): HA 4.536 4.536 4.812 -0.276 RESID 60 (A): C 175.924 175.924 176.754 -0.830 RESID 60 (A): CA 50.682 50.682 49.264 1.418 RESID 60 (A): CB 18.173 18.173 19.981 -1.808 RESID 61 (P): HA 4.404 4.404 4.320 0.084 RESID 61 (P): C 176.902 176.902 176.994 -0.092 RESID 61 (P): CA 63.549 63.549 64.353 -0.804 RESID 61 (P): CB 31.981 31.981 32.216 -0.235 RESID 62 (N): N 116.490 116.490 115.930 0.560 RESID 62 (N): HA 4.600 4.600 4.730 -0.130 RESID 62 (N): C 174.942 174.942 175.384 -0.442 RESID 62 (N): CA 53.299 53.299 53.440 -0.141 RESID 62 (N): CB 38.021 38.021 38.388 -0.367 RESID 63 (R): N 120.117 120.117 119.954 0.163 RESID 63 (R): HA 4.361 4.361 4.696 -0.335 RESID 63 (R): C 175.853 175.853 175.068 0.785 RESID 63 (R): CA 55.555 55.555 54.180 1.375 RESID 63 (R): CB 31.085 31.085 32.581 -1.496 RESID 64 (R): N 123.061 123.061 120.908 2.153 RESID 64 (R): HA 4.300 4.300 4.320 -0.020 RESID 64 (R): C 175.995 175.995 177.675 -1.680 RESID 64 (R): CA 56.003 56.003 57.643 -1.640 RESID 64 (R): CB 30.480 30.480 30.502 -0.022 RESID 65 (R): N 123.698 123.698 120.983 2.715 RESID 65 (R): HA 4.576 4.576 4.165 0.411 RESID 65 (R): C 176.085 176.085 176.801 -0.716 RESID 65 (R): CA 55.448 55.448 57.338 -1.890 RESID 65 (R): CB 31.155 31.155 30.681 0.474 RESID 66 (I): N 120.928 120.928 119.064 1.864 RESID 66 (I): HA 4.435 4.435 4.143 0.292 RESID 66 (I): C 175.488 175.488 175.250 0.238 RESID 66 (I): CA 60.214 60.214 60.866 -0.652 RESID 66 (I): CB 40.154 40.154 38.923 1.231 RESID 67 (S): N 119.534 119.534 122.228 -2.694 RESID 67 (S): HA 4.431 4.431 4.435 -0.004 RESID 67 (S): C 174.034 174.034 174.281 -0.247 RESID 67 (S): CA 58.599 58.599 59.553 -0.954 RESID 67 (S): CB 63.499 63.499 63.608 -0.108 RESID 68 (R): N 124.936 124.936 120.560 4.376 RESID 68 (R): HA 4.575 4.575 4.440 0.135 RESID 68 (R): C 175.967 175.967 175.389 0.578 RESID 68 (R): CA 55.454 55.454 55.340 0.114 RESID 68 (R): CB 32.473 32.473 31.071 1.402 RESID 69 (E): N 136.462 136.462 121.309 15.153 RESID 69 (E): HA 4.505 4.505 4.365 0.140 RESID 69 (E): C 174.852 174.852 175.854 -1.002 RESID 69 (E): CA 56.194 56.194 56.262 -0.068 RESID 69 (E): CB 29.801 29.801 29.601 0.200 RESID 70 (H): N 120.728 120.728 121.413 -0.685 RESID 70 (H): HA 3.736 3.736 4.654 -0.918 RESID 70 (H): C 171.455 171.455 173.189 -1.734 RESID 70 (H): CA 54.574 54.574 53.558 1.016 RESID 70 (H): CB 31.116 31.116 32.516 -1.400 RESID 71 (G): N 108.698 108.698 107.544 1.154 RESID 71 (G): C 174.611 174.611 173.968 0.643 RESID 71 (G): CA 43.064 43.064 43.022 0.042 RESID 72 (R): N 123.350 123.350 118.103 5.247 RESID 72 (R): HA 4.195 4.195 4.027 0.168 RESID 72 (R): C 178.495 178.495 176.779 1.716 RESID 72 (R): CA 60.196 60.196 58.388 1.808 RESID 72 (R): CB 30.822 30.822 30.652 0.170 RESID 73 (T): N 103.467 103.467 103.108 0.359 RESID 73 (T): HA 4.196 4.196 4.215 -0.019 RESID 73 (T): C 171.300 171.300 173.044 -1.744 RESID 73 (T): CA 59.336 59.336 60.642 -1.306 RESID 73 (T): CB 69.837 69.837 69.631 0.206 RESID 74 (W): N 112.582 112.582 118.811 -6.229 RESID 74 (W): HA 5.707 5.707 6.094 -0.387 RESID 74 (W): C 176.667 176.667 173.838 2.829 RESID 74 (W): CA 54.882 54.882 54.602 0.280 RESID 74 (W): CB 32.860 32.860 32.369 0.491 RESID 75 (T): N 114.629 114.629 116.699 -2.070 RESID 75 (T): HA 4.594 4.594 4.832 -0.238 RESID 75 (T): C 170.237 170.237 173.101 -2.864 RESID 75 (T): CA 61.354 61.354 61.029 0.325 RESID 75 (T): CB 69.887 69.887 72.026 -2.139 RESID 76 (K): N 130.596 130.596 130.004 0.592 RESID 76 (K): HA 5.722 5.722 5.078 0.644 RESID 76 (K): C 177.934 177.934 175.888 2.046 RESID 76 (K): CA 56.040 56.040 55.533 0.507 RESID 76 (K): CB 35.170 35.170 33.176 1.994 RESID 77 (L): N 128.006 128.006 129.787 -1.781 RESID 77 (L): HA 4.287 4.287 4.466 -0.179 RESID 77 (L): C 174.557 174.557 175.138 -0.581 RESID 77 (L): CA 55.298 55.298 54.040 1.258 RESID 77 (L): CB 46.100 46.100 42.833 3.267 RESID 78 (T): N 123.666 123.666 120.691 2.975 RESID 78 (T): HA 4.435 4.435 4.733 -0.298 RESID 78 (T): C 174.067 174.067 173.840 0.227 RESID 78 (T): CA 62.500 62.500 61.698 0.802 RESID 78 (T): CB 67.902 67.902 69.640 -1.738 RESID 79 (Y): N 125.290 125.290 125.016 0.274 RESID 79 (Y): HA 4.952 4.952 4.638 0.314 RESID 79 (Y): C 176.523 176.523 177.216 -0.693 RESID 79 (Y): CA 59.379 59.379 57.921 1.458 RESID 79 (Y): CB 39.819 39.819 39.465 0.354 RESID 80 (A): N 121.971 121.971 121.673 0.298 RESID 80 (A): HA 4.060 4.060 3.897 0.163 RESID 80 (A): C 177.255 177.255 176.591 0.664 RESID 80 (A): CA 53.930 53.930 53.633 0.297 RESID 80 (A): CB 19.186 19.186 17.417 1.769 RESID 81 (N): N 112.786 112.786 118.360 -5.574 RESID 81 (N): HA 5.097 5.097 5.036 0.061 RESID 81 (N): C 175.438 175.438 176.055 -0.617 RESID 81 (N): CA 51.488 51.488 51.685 -0.197 RESID 81 (N): CB 41.430 41.430 39.605 1.825 RESID 82 (H): N 123.560 123.560 123.029 0.531 RESID 82 (H): HA 4.287 4.287 4.525 -0.238 RESID 82 (H): C 176.494 176.494 176.510 -0.016 RESID 82 (H): CA 59.091 59.091 59.503 -0.412 RESID 82 (H): CB 28.563 28.563 29.363 -0.801 RESID 83 (S): N 114.623 114.623 116.591 -1.968 RESID 83 (S): HA 4.095 4.095 4.081 0.014 RESID 83 (S): C 177.619 177.619 177.115 0.504 RESID 83 (S): CA 61.637 61.637 61.390 0.247 RESID 83 (S): CB 61.644 61.644 62.453 -0.809 RESID 84 (S): N 120.863 120.863 117.899 2.964 RESID 84 (S): HA 3.935 3.935 3.996 -0.061 RESID 84 (S): C 173.466 173.466 176.119 -2.653 RESID 84 (S): CA 62.250 62.250 61.132 1.118 RESID 84 (S): CB 62.700 62.700 62.705 -0.005 RESID 85 (Y): N 122.263 122.263 124.094 -1.831 RESID 85 (Y): HA 3.769 3.769 4.145 -0.376 RESID 85 (Y): C 175.010 175.010 177.525 -2.515 RESID 85 (Y): CA 60.673 60.673 61.737 -1.064 RESID 85 (Y): CB 37.625 37.625 38.498 -0.873 RESID 86 (L): N 117.366 117.366 118.976 -1.610 RESID 86 (L): HA 3.537 3.537 3.973 -0.436 RESID 86 (L): C 179.942 179.942 178.846 1.096 RESID 86 (L): CA 57.269 57.269 57.542 -0.273 RESID 86 (L): CB 41.694 41.694 41.920 -0.226 RESID 87 (R): N 118.578 118.578 118.066 0.512 RESID 87 (R): HA 3.848 3.848 3.931 -0.083 RESID 87 (R): C 178.784 178.784 177.793 0.991 RESID 87 (R): CA 57.441 57.441 58.012 -0.571 RESID 87 (R): CB 28.941 28.941 29.559 -0.618 RESID 88 (A): N 123.868 123.868 119.227 4.641 RESID 88 (A): HA 3.543 3.543 4.266 -0.723 RESID 88 (A): C 179.517 179.517 178.856 0.661 RESID 88 (A): CA 55.414 55.414 53.403 2.011 RESID 88 (A): CB 18.142 18.142 18.556 -0.414 RESID 89 (L): N 114.573 114.573 119.541 -4.968 RESID 89 (L): HA 3.924 3.924 3.844 0.080 RESID 89 (L): C 180.088 180.088 176.828 3.260 RESID 89 (L): CA 57.417 57.417 56.753 0.664 RESID 89 (L): CB 41.886 41.886 41.980 -0.094 RESID 90 (R): N 116.735 116.735 116.153 0.582 RESID 90 (R): HA 4.132 4.132 4.020 0.112 RESID 90 (R): C 177.429 177.429 176.632 0.797 RESID 90 (R): CA 57.799 57.799 58.101 -0.302 RESID 90 (R): CB 29.834 29.834 28.739 1.095 RESID 91 (E): N 115.787 115.787 119.078 -3.291 RESID 91 (E): HA 4.147 4.147 3.941 0.206 RESID 91 (E): C 176.303 176.303 175.686 0.617 RESID 91 (E): CA 55.336 55.336 57.865 -2.530 RESID 91 (E): CB 29.705 29.705 28.209 1.496 RESID 92 (H): N 118.997 118.997 117.593 1.404 RESID 92 (H): HA 4.271 4.271 4.711 -0.440 RESID 92 (H): C 176.823 176.823 175.511 1.312 RESID 92 (H): CA 59.453 59.453 55.509 3.944 RESID 92 (H): CB 30.812 30.812 29.526 1.286 RESID 93 (G): N 116.944 116.944 110.155 6.789 RESID 93 (G): C 174.512 174.512 174.106 0.406 RESID 93 (G): CA 44.976 44.976 45.118 -0.142 RESID 94 (T): N 117.838 117.838 117.146 0.692 RESID 94 (T): HA 4.059 4.059 4.500 -0.441 RESID 94 (T): C 172.656 172.656 173.478 -0.822 RESID 94 (T): CA 63.330 63.330 62.787 0.543 RESID 94 (T): CB 69.936 69.936 69.038 0.898 RESID 95 (I): N 124.155 124.155 127.815 -3.660 RESID 95 (I): HA 4.388 4.388 4.386 0.002 RESID 95 (I): C 175.534 175.534 174.648 0.886 RESID 95 (I): CA 59.777 59.777 60.859 -1.083 RESID 95 (I): CB 35.990 35.990 39.432 -3.442 RESID 96 (Y): N 130.370 130.370 127.903 2.467 RESID 96 (Y): HA 4.563 4.563 4.813 -0.250 RESID 96 (Y): C 174.539 174.539 175.753 -1.214 RESID 96 (Y): CA 57.456 57.456 57.802 -0.346 RESID 96 (Y): CB 41.727 41.727 41.099 0.628 RESID 97 (C): N 123.936 123.936 126.156 -2.220 RESID 97 (C): HA 3.658 3.658 3.924 -0.266 RESID 97 (C): C 175.798 175.798 175.374 0.424 RESID 97 (C): CA 60.821 60.821 60.381 0.440 RESID 97 (C): CB 25.479 25.479 26.676 -1.197 RESID 98 (G): N 103.268 103.268 105.696 -2.428 RESID 98 (G): C 173.270 173.270 173.216 0.054 RESID 98 (G): CA 45.312 45.312 44.792 0.520 RESID 99 (A): N 123.511 123.511 123.436 0.075 RESID 99 (A): HA 4.695 4.695 4.714 -0.019 RESID 99 (A): C 175.215 175.215 175.610 -0.395 RESID 99 (A): CA 50.778 50.778 50.913 -0.134 RESID 99 (A): CB 21.755 21.755 21.612 0.143 RESID 100 (A): N 124.957 124.957 125.878 -0.921 RESID 100 (A): HA 4.633 4.633 5.119 -0.485 RESID 100 (A): C 177.477 177.477 177.819 -0.342 RESID 100 (A): CA 51.523 51.523 51.600 -0.077 RESID 100 (A): CB 18.169 18.169 19.162 -0.993 RESID 101 (I): N 121.598 121.598 119.500 2.098 RESID 101 (I): HA 4.455 4.455 4.294 0.161 RESID 101 (I): C 175.956 175.956 175.614 0.342 RESID 101 (I): CA 59.964 59.964 60.240 -0.276 RESID 101 (I): CB 39.835 39.835 38.525 1.310 RESID 102 (G): N 113.717 113.717 111.891 1.826 RESID 102 (G): C 172.857 172.857 172.492 0.365 RESID 102 (G): CA 42.444 42.444 43.725 -1.281 RESID 103 (C): HA 5.534 5.534 5.166 0.368 RESID 103 (C): C 172.624 172.624 174.312 -1.688 RESID 103 (C): CA 58.703 58.703 57.764 0.939 RESID 103 (C): CB 27.343 27.343 28.235 -0.892 RESID 104 (V): N 118.519 118.519 123.081 -4.562 RESID 104 (V): HA 4.905 4.905 4.801 0.104 RESID 104 (V): C 172.705 172.705 173.344 -0.639 RESID 104 (V): CA 57.413 57.413 57.917 -0.504 RESID 104 (V): CB 33.103 33.103 33.073 0.030 RESID 105 (P): HA 4.615 4.615 4.551 0.064 RESID 105 (P): C 176.557 176.557 175.689 0.868 RESID 105 (P): CA 63.554 63.554 62.995 0.559 RESID 105 (P): CB 32.666 32.666 32.328 0.338 RESID 106 (Y): N 121.923 121.923 123.592 -1.669 RESID 106 (Y): HA 3.830 3.830 4.319 -0.489 RESID 106 (Y): C 174.643 174.643 175.031 -0.388 RESID 106 (Y): CA 61.018 61.018 60.184 0.834 RESID 106 (Y): CB 39.387 39.387 38.990 0.397 RESID 107 (K): N 124.087 124.087 127.349 -3.262 RESID 107 (K): HA 4.181 4.181 4.469 -0.288 RESID 107 (K): C 176.443 176.443 175.327 1.116 RESID 107 (K): CA 54.777 54.777 54.271 0.506 RESID 107 (K): CB 35.925 35.925 35.108 0.818 RESID 108 (H): N 124.171 124.171 126.340 -2.169 RESID 108 (H): HA 3.960 3.960 3.964 -0.004 RESID 108 (H): C 176.998 176.998 176.498 0.500 RESID 108 (H): CA 59.599 59.599 60.596 -0.997 RESID 108 (H): CB 28.548 28.548 30.359 -1.811 RESID 109 (E): N 118.941 118.941 119.604 -0.663 RESID 109 (E): HA 3.913 3.913 3.987 -0.074 RESID 109 (E): C 177.738 177.738 178.946 -1.208 RESID 109 (E): CA 59.337 59.337 58.873 0.464 RESID 109 (E): CB 28.719 28.719 29.123 -0.404 RESID 110 (L): N 118.555 118.555 120.843 -2.288 RESID 110 (L): HA 4.001 4.001 3.866 0.135 RESID 110 (L): C 177.872 177.872 178.044 -0.172 RESID 110 (L): CA 56.373 56.373 57.483 -1.110 RESID 110 (L): CB 41.955 41.955 41.423 0.532 RESID 111 (I): N 117.129 117.129 118.334 -1.205 RESID 111 (I): HA 2.970 2.970 3.075 -0.105 RESID 111 (I): C 178.773 178.773 178.319 0.454 RESID 111 (I): CA 62.738 62.738 63.559 -0.821 RESID 111 (I): CB 35.418 35.418 35.885 -0.467 RESID 112 (S): N 116.165 116.165 116.764 -0.599 RESID 112 (S): HA 4.000 4.000 3.992 0.008 RESID 112 (S): C 176.313 176.313 176.568 -0.255 RESID 112 (S): CA 61.433 61.433 61.140 0.293 RESID 112 (S): CB 62.188 62.188 63.007 -0.819 RESID 113 (E): N 120.732 120.732 122.026 -1.294 RESID 113 (E): HA 3.986 3.986 4.030 -0.044 RESID 113 (E): C 178.799 178.799 178.446 0.353 RESID 113 (E): CA 58.521 58.521 58.701 -0.180 RESID 113 (E): CB 29.382 29.382 29.277 0.105 RESID 114 (L): N 119.452 119.452 119.095 0.357 RESID 114 (L): HA 3.723 3.723 3.727 -0.004 RESID 114 (L): C 179.184 179.184 178.842 0.342 RESID 114 (L): CA 56.684 56.684 57.747 -1.063 RESID 114 (L): CB 39.987 39.987 41.048 -1.062 RESID 115 (S): N 112.708 112.708 112.497 0.211 RESID 115 (S): HA 4.615 4.615 4.646 -0.031 RESID 115 (S): C 174.994 174.994 176.438 -1.444 RESID 115 (S): CA 59.706 59.706 61.243 -1.537 RESID 115 (S): CB 63.512 63.512 62.916 0.596 RESID 116 (R): N 121.600 121.600 122.183 -0.583 RESID 116 (R): HA 4.241 4.241 4.179 0.062 RESID 116 (R): C 176.893 176.893 179.027 -2.134 RESID 116 (R): CA 57.022 57.022 59.351 -2.329 RESID 116 (R): CB 30.163 30.163 30.231 -0.068 RESID 117 (E): N 120.450 120.450 119.805 0.645 RESID 117 (E): HA 4.240 4.240 4.256 -0.016 RESID 117 (E): C 177.260 177.260 178.413 -1.153 RESID 117 (E): CA 57.042 57.042 57.879 -0.837 RESID 117 (E): CB 29.763 29.763 30.193 -0.430 RESID 118 (G): N 108.905 108.905 108.875 0.030 RESID 118 (G): C 174.225 174.225 173.712 0.513 RESID 118 (G): CA 45.383 45.383 44.026 1.357 RESID 119 (H): N 117.625 117.625 122.724 -5.099 RESID 119 (H): HA 4.659 4.659 4.816 -0.157 RESID 119 (H): C 174.439 174.439 175.095 -0.656 RESID 119 (H): CA 55.413 55.413 57.385 -1.972 RESID 119 (H): CB 28.904 28.904 30.078 -1.174 RESID 120 (H): N 119.015 119.015 123.090 -4.075 RESID 120 (H): HA 4.672 4.672 4.889 -0.217 RESID 120 (H): C 174.259 174.259 174.422 -0.163 RESID 120 (H): CA 55.321 55.321 55.761 -0.440 RESID 120 (H): CB 29.098 29.098 31.612 -2.514 RESID 121 (H): N 119.872 119.872 118.120 1.752 RESID 121 (H): HA 4.680 4.680 4.534 0.146 RESID 121 (H): C 174.245 174.245 173.458 0.787 RESID 121 (H): CA 55.389 55.389 55.215 0.174 RESID 121 (H): CB 29.259 29.259 33.152 -3.893 RESID 122 (H): N 120.597 120.597 118.715 1.882 RESID 122 (H): HA 4.687 4.687 4.739 -0.052 RESID 122 (H): C 174.101 174.101 176.496 -2.395 RESID 122 (H): CA 55.386 55.386 56.450 -1.064 RESID 122 (H): CB 29.349 29.349 30.509 -1.160 RESID 123 (H): N 120.680 120.680 120.615 0.065 RESID 123 (H): HA 4.656 4.656 4.075 0.581 RESID 123 (H): C 173.591 173.591 174.229 -0.638 RESID 123 (H): CA 55.563 55.563 58.158 -2.595 RESID 123 (H): CB 29.456 29.456 28.706 0.750 N HA C CA CB H RESID 3 (L): 1.187 -0.029 1.249 1.267 -0.604 ----- RESID 4 (G): 2.681 ----- 1.093 0.915 ----- ----- RESID 5 (S): 1.965 0.281 1.429 -0.484 0.268 ----- RESID 6 (E): 1.970 -0.199 1.172 0.651 0.058 ----- RESID 7 (S): -1.685 -0.281 1.073 1.262 -1.498 ----- RESID 8 (E): 4.147 -0.358 -0.129 1.510 -1.382 ----- RESID 9 (T): -0.657 0.215 -0.226 -2.013 0.817 ----- RESID 10 (G): 2.483 ----- -0.563 0.488 ----- ----- RESID 11 (N): -2.632 -0.410 0.917 0.268 0.443 ----- RESID 12 (A): 0.439 0.455 1.982 -0.361 -0.449 ----- RESID 13 (V): -0.303 0.203 1.296 -0.299 0.029 ----- RESID 14 (V): -2.501 0.427 -0.533 0.512 2.209 ----- RESID 15 (V): -1.078 0.388 0.834 -0.675 1.050 ----- RESID 16 (F): 1.246 0.042 -0.430 0.887 -0.163 ----- RESID 17 (G): -1.798 ----- 0.570 -0.357 ----- ----- RESID 18 (Y): -0.631 -0.147 0.803 -2.499 -0.138 ----- RESID 19 (R): -3.637 -0.238 0.060 0.381 -3.148 ----- RESID 20 (E): 2.763 -0.207 4.082 0.847 0.676 ----- RESID 21 (A): 0.134 -0.037 1.287 2.033 0.194 ----- RESID 22 (I): -1.699 0.588 -0.664 -0.517 -0.676 ----- RESID 23 (T): -0.668 -0.606 -1.241 0.558 1.447 ----- RESID 24 (K): -0.157 -0.353 -0.668 1.957 0.485 ----- RESID 25 (Q): -1.255 -0.242 0.793 1.255 -0.802 ----- RESID 26 (I): 0.848 -0.100 0.029 -1.870 -2.516 ----- RESID 27 (L): -1.556 -0.119 0.175 0.332 -0.730 ----- RESID 28 (A): -1.966 -0.104 0.510 -0.142 0.485 ----- RESID 29 (Y): 1.079 -0.216 0.665 0.099 -0.226 ----- RESID 30 (F): -1.794 -0.543 3.030 1.850 -0.454 ----- RESID 31 (A): 2.825 -0.075 -0.714 -0.493 -0.605 ----- RESID 32 (Q): -4.777 0.130 0.491 -0.977 0.999 ----- RESID 33 (F): -0.029 0.153 -0.099 -2.139 -3.087 ----- RESID 34 (G): 2.391 ----- -1.346 -0.793 ----- ----- RESID 35 (E): -0.630 -0.541 0.446 1.776 -1.914 ----- RESID 36 (I): ----- 0.460 1.132 -2.795 2.301 ----- RESID 37 (L): 8.168 -0.214 1.540 2.966 -1.377 ----- RESID 38 (E): 2.449 -0.017 -0.352 1.808 -0.919 ----- RESID 39 (D): -1.801 -0.092 2.071 0.334 0.137 ----- RESID 40 (L): 1.494 -0.336 3.015 0.200 -3.346 ----- RESID 41 (E): -5.841 -0.749 2.409 3.939 -1.417 ----- RESID 42 (S): -2.870 -0.013 1.520 1.417 -0.309 ----- RESID 43 (E): -3.535 -0.206 1.062 2.469 0.822 ----- RESID 44 (L): -6.341 0.391 0.598 0.460 1.315 ----- RESID 45 (G): -1.238 ----- -0.885 -0.090 ----- ----- RESID 46 (D): 0.693 -0.180 -0.043 0.022 -1.688 ----- RESID 47 (T): -1.215 0.406 0.152 -2.280 1.154 ----- RESID 48 (E): 3.577 0.325 0.899 -0.144 0.874 ----- RESID 49 (T): 8.305 0.397 -0.050 0.454 1.635 ----- RESID 50 (M): 8.063 0.432 0.700 -0.957 2.097 ----- RESID 51 (R): 2.799 -0.218 0.119 0.553 -0.688 ----- RESID 52 (T): 4.285 0.400 -0.912 -2.200 1.000 ----- RESID 53 (P): ----- -0.019 0.825 0.083 0.466 ----- RESID 54 (G): 3.952 ----- -0.500 0.669 ----- ----- RESID 55 (Y): 3.433 0.515 1.464 -2.823 2.040 ----- RESID 56 (F): 4.188 -0.401 0.408 1.944 -2.203 ----- RESID 57 (F): 0.760 -0.396 -0.277 0.882 0.253 ----- RESID 58 (Q): -6.633 -0.223 0.431 0.358 0.826 ----- RESID 59 (Q): -0.852 -0.350 1.290 0.331 -1.269 ----- RESID 60 (A): 1.589 -0.276 -0.830 1.418 -1.808 ----- RESID 61 (P): ----- 0.084 -0.092 -0.804 -0.235 ----- RESID 62 (N): 0.560 -0.130 -0.442 -0.141 -0.367 ----- RESID 63 (R): 0.163 -0.335 0.785 1.375 -1.496 ----- RESID 64 (R): 2.153 -0.020 -1.680 -1.640 -0.022 ----- RESID 65 (R): 2.715 0.411 -0.716 -1.890 0.474 ----- RESID 66 (I): 1.864 0.292 0.238 -0.652 1.231 ----- RESID 67 (S): -2.694 -0.004 -0.247 -0.954 -0.108 ----- RESID 68 (R): 4.376 0.135 0.578 0.114 1.402 ----- RESID 69 (E): 15.153 0.140 -1.002 -0.068 0.200 ----- RESID 70 (H): -0.685 -0.918 -1.734 1.016 -1.400 ----- RESID 71 (G): 1.154 ----- 0.643 0.042 ----- ----- RESID 72 (R): 5.247 0.168 1.716 1.808 0.170 ----- RESID 73 (T): 0.359 -0.019 -1.744 -1.306 0.206 ----- RESID 74 (W): -6.229 -0.387 2.829 0.280 0.491 ----- RESID 75 (T): -2.070 -0.238 -2.864 0.325 -2.139 ----- RESID 76 (K): 0.592 0.644 2.046 0.507 1.994 ----- RESID 77 (L): -1.781 -0.179 -0.581 1.258 3.267 ----- RESID 78 (T): 2.975 -0.298 0.227 0.802 -1.738 ----- RESID 79 (Y): 0.274 0.314 -0.693 1.458 0.354 ----- RESID 80 (A): 0.298 0.163 0.664 0.297 1.769 ----- RESID 81 (N): -5.574 0.061 -0.617 -0.197 1.825 ----- RESID 82 (H): 0.531 -0.238 -0.016 -0.412 -0.801 ----- RESID 83 (S): -1.968 0.014 0.504 0.247 -0.809 ----- RESID 84 (S): 2.964 -0.061 -2.653 1.118 -0.005 ----- RESID 85 (Y): -1.831 -0.376 -2.515 -1.064 -0.873 ----- RESID 86 (L): -1.610 -0.436 1.096 -0.273 -0.226 ----- RESID 87 (R): 0.512 -0.083 0.991 -0.571 -0.618 ----- RESID 88 (A): 4.641 -0.723 0.661 2.011 -0.414 ----- RESID 89 (L): -4.968 0.080 3.260 0.664 -0.094 ----- RESID 90 (R): 0.582 0.112 0.797 -0.302 1.095 ----- RESID 91 (E): -3.291 0.206 0.617 -2.530 1.496 ----- RESID 92 (H): 1.404 -0.440 1.312 3.944 1.286 ----- RESID 93 (G): 6.789 ----- 0.406 -0.142 ----- ----- RESID 94 (T): 0.692 -0.441 -0.822 0.543 0.898 ----- RESID 95 (I): -3.660 0.002 0.886 -1.083 -3.442 ----- RESID 96 (Y): 2.467 -0.250 -1.214 -0.346 0.628 ----- RESID 97 (C): -2.220 -0.266 0.424 0.440 -1.197 ----- RESID 98 (G): -2.428 ----- 0.054 0.520 ----- ----- RESID 99 (A): 0.075 -0.019 -0.395 -0.134 0.143 ----- RESID 100 (A): -0.921 -0.485 -0.342 -0.077 -0.993 ----- RESID 101 (I): 2.098 0.161 0.342 -0.276 1.310 ----- RESID 102 (G): 1.826 ----- 0.365 -1.281 ----- ----- RESID 103 (C): ----- 0.368 -1.688 0.939 -0.892 ----- RESID 104 (V): -4.562 0.104 -0.639 -0.504 0.030 ----- RESID 105 (P): ----- 0.064 0.868 0.559 0.338 ----- RESID 106 (Y): -1.669 -0.489 -0.388 0.834 0.397 ----- RESID 107 (K): -3.262 -0.288 1.116 0.506 0.818 ----- RESID 108 (H): -2.169 -0.004 0.500 -0.997 -1.811 ----- RESID 109 (E): -0.663 -0.074 -1.208 0.464 -0.404 ----- RESID 110 (L): -2.288 0.135 -0.172 -1.110 0.532 ----- RESID 111 (I): -1.205 -0.105 0.454 -0.821 -0.467 ----- RESID 112 (S): -0.599 0.008 -0.255 0.293 -0.819 ----- RESID 113 (E): -1.294 -0.044 0.353 -0.180 0.105 ----- RESID 114 (L): 0.357 -0.004 0.342 -1.063 -1.062 ----- RESID 115 (S): 0.211 -0.031 -1.444 -1.537 0.596 ----- RESID 116 (R): -0.583 0.062 -2.134 -2.329 -0.068 ----- RESID 117 (E): 0.645 -0.016 -1.153 -0.837 -0.430 ----- RESID 118 (G): 0.030 ----- 0.513 1.357 ----- ----- RESID 119 (H): -5.099 -0.157 -0.656 -1.972 -1.174 ----- RESID 120 (H): -4.075 -0.217 -0.163 -0.440 -2.514 ----- RESID 121 (H): 1.752 0.146 0.787 0.174 -3.893 ----- RESID 122 (H): 1.882 -0.052 -2.395 -1.064 -1.160 ----- RESID 123 (H): 0.065 0.581 -0.638 -2.595 0.750 ----- DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 116 Average Difference: -0.156 +/- 3.266 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 122 Average Difference: 0.024 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 122 Average Difference: -0.183 +/- 1.255 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 122 Average Difference: -0.038 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 1.325 ppm Count: 111 Average Difference: 0.159 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.522 -0.355 RESID 2 (S): C 170.960 170.960 174.542 -3.582 RESID 2 (S): CA 57.139 57.139 57.806 -0.667 RESID 2 (S): CB 63.027 63.027 63.894 -0.867 RESID 3 (L): N 123.102 123.102 125.685 -2.583 RESID 3 (L): HA 4.415 4.415 4.428 -0.013 RESID 3 (L): C 177.886 177.886 177.280 0.606 RESID 3 (L): CA 55.625 55.625 54.662 0.963 RESID 3 (L): CB 42.334 42.334 41.338 0.996 RESID 4 (G): N 110.546 110.546 111.702 -1.156 RESID 4 (G): C 174.473 174.473 174.117 0.356 RESID 4 (G): CA 45.270 45.270 45.167 0.103 RESID 5 (S): N 115.839 115.839 120.522 -4.683 RESID 5 (S): HA 4.472 4.472 4.609 -0.137 RESID 5 (S): C 175.085 175.085 174.555 0.530 RESID 5 (S): CA 58.419 58.419 57.313 1.106 RESID 5 (S): CB 63.648 63.648 65.945 -2.297 RESID 6 (E): N 122.855 122.855 121.998 0.857 RESID 6 (E): HA 4.340 4.340 4.367 -0.027 RESID 6 (E): C 176.767 176.767 177.724 -0.957 RESID 6 (E): CA 57.020 57.020 57.019 0.001 RESID 6 (E): CB 29.785 29.785 29.725 0.060 RESID 7 (S): N 116.046 116.046 115.790 0.256 RESID 7 (S): HA 4.444 4.444 4.241 0.203 RESID 7 (S): C 174.946 174.946 175.444 -0.498 RESID 7 (S): CA 58.587 58.587 60.241 -1.654 RESID 7 (S): CB 63.645 63.645 63.249 0.396 RESID 8 (E): N 122.758 122.758 121.704 1.054 RESID 8 (E): HA 4.372 4.372 4.474 -0.102 RESID 8 (E): C 176.929 176.929 175.051 1.878 RESID 8 (E): CA 56.902 56.902 55.150 1.752 RESID 8 (E): CB 29.837 29.837 28.780 1.056 RESID 9 (T): N 113.221 113.221 110.904 2.317 RESID 9 (T): HA 4.295 4.295 3.970 0.325 RESID 9 (T): C 175.371 175.371 175.173 0.198 RESID 9 (T): CA 62.279 62.279 62.759 -0.480 RESID 9 (T): CB 69.828 69.828 66.709 3.119 RESID 10 (G): N 110.774 110.774 108.536 2.238 RESID 10 (G): C 173.283 173.283 173.441 -0.158 RESID 10 (G): CA 45.731 45.731 45.190 0.541 RESID 11 (N): N 116.215 116.215 114.428 1.787 RESID 11 (N): HA 4.267 4.267 4.828 -0.561 RESID 11 (N): C 174.352 174.352 173.759 0.593 RESID 11 (N): CA 52.467 52.467 51.764 0.703 RESID 11 (N): CB 39.483 39.483 37.960 1.523 RESID 12 (A): N 121.979 121.979 121.308 0.671 RESID 12 (A): HA 5.985 5.985 5.354 0.631 RESID 12 (A): C 177.325 177.325 175.699 1.626 RESID 12 (A): CA 50.537 50.537 50.740 -0.203 RESID 12 (A): CB 21.830 21.830 21.976 -0.146 RESID 13 (V): N 116.191 116.191 116.410 -0.219 RESID 13 (V): HA 5.326 5.326 5.204 0.122 RESID 13 (V): C 175.275 175.275 174.114 1.161 RESID 13 (V): CA 58.762 58.762 59.218 -0.456 RESID 13 (V): CB 35.161 35.161 35.391 -0.230 RESID 14 (V): N 119.334 119.334 122.601 -3.267 RESID 14 (V): HA 5.238 5.238 4.742 0.496 RESID 14 (V): C 174.716 174.716 175.035 -0.319 RESID 14 (V): CA 61.296 61.296 60.965 0.331 RESID 14 (V): CB 34.380 34.380 32.212 2.168 RESID 15 (V): N 127.812 127.812 128.744 -0.932 RESID 15 (V): HA 5.308 5.308 5.263 0.045 RESID 15 (V): C 176.256 176.256 175.177 1.079 RESID 15 (V): CA 60.155 60.155 60.321 -0.166 RESID 15 (V): CB 33.301 33.301 33.271 0.030 RESID 16 (F): N 122.243 122.243 120.246 1.997 RESID 16 (F): HA 5.919 5.919 5.491 0.428 RESID 16 (F): C 174.623 174.623 174.601 0.022 RESID 16 (F): CA 56.135 56.135 55.326 0.809 RESID 16 (F): CB 42.093 42.093 42.193 -0.100 RESID 17 (G): N 106.894 106.894 108.080 -1.186 RESID 17 (G): C 174.023 174.023 173.452 0.571 RESID 17 (G): CA 44.961 44.961 45.325 -0.364 RESID 18 (Y): N 115.205 115.205 118.808 -3.603 RESID 18 (Y): HA 4.866 4.866 4.995 -0.129 RESID 18 (Y): C 173.847 173.847 175.212 -1.365 RESID 18 (Y): CA 53.165 53.165 55.106 -1.941 RESID 18 (Y): CB 39.831 39.831 39.573 0.258 RESID 19 (R): N 116.814 116.814 124.686 -7.872 RESID 19 (R): HA 4.455 4.455 4.067 0.388 RESID 19 (R): C 177.198 177.198 176.342 0.856 RESID 19 (R): CA 54.928 54.928 58.862 -3.934 RESID 19 (R): CB 30.721 30.721 30.808 -0.087 RESID 20 (E): N 125.261 125.261 115.756 9.505 RESID 20 (E): HA 4.057 4.057 4.379 -0.322 RESID 20 (E): C 180.643 180.643 176.005 4.638 RESID 20 (E): CA 59.529 59.529 57.617 1.912 RESID 20 (E): CB 29.863 29.863 29.502 0.361 RESID 21 (A): N 119.760 119.760 122.177 -2.417 RESID 21 (A): HA 4.354 4.354 4.291 0.063 RESID 21 (A): C 179.291 179.291 178.161 1.130 RESID 21 (A): CA 54.680 54.680 53.557 1.123 RESID 21 (A): CB 19.410 19.410 18.456 0.954 RESID 22 (I): N 109.751 109.751 111.450 -1.699 RESID 22 (I): HA 5.175 5.175 4.295 0.880 RESID 22 (I): C 175.636 175.636 176.524 -0.888 RESID 22 (I): CA 60.231 60.231 60.973 -0.742 RESID 22 (I): CB 38.445 38.445 36.883 1.562 RESID 23 (T): N 118.763 118.763 119.266 -0.503 RESID 23 (T): HA 3.375 3.375 3.764 -0.389 RESID 23 (T): C 175.159 175.159 176.444 -1.285 RESID 23 (T): CA 68.267 68.267 67.084 1.183 RESID 23 (T): CB 69.564 69.564 68.503 1.061 RESID 24 (K): N 118.723 118.723 119.617 -0.894 RESID 24 (K): HA 3.663 3.663 3.944 -0.281 RESID 24 (K): C 178.421 178.421 178.965 -0.544 RESID 24 (K): CA 61.054 61.054 59.807 1.247 RESID 24 (K): CB 31.781 31.781 31.709 0.072 RESID 25 (Q): N 118.276 118.276 119.256 -0.980 RESID 25 (Q): HA 4.043 4.043 4.140 -0.097 RESID 25 (Q): C 179.248 179.248 178.430 0.818 RESID 25 (Q): CA 59.680 59.680 58.782 0.898 RESID 25 (Q): CB 28.245 28.245 28.793 -0.548 RESID 26 (I): N 122.000 122.000 120.787 1.213 RESID 26 (I): HA 3.769 3.769 3.642 0.127 RESID 26 (I): C 177.797 177.797 177.733 0.064 RESID 26 (I): CA 62.178 62.178 63.587 -1.409 RESID 26 (I): CB 35.591 35.591 37.972 -2.381 RESID 27 (L): N 119.685 119.685 122.145 -2.460 RESID 27 (L): HA 3.918 3.918 4.012 -0.094 RESID 27 (L): C 178.173 178.173 177.774 0.399 RESID 27 (L): CA 58.307 58.307 57.825 0.482 RESID 27 (L): CB 41.087 41.087 41.405 -0.318 RESID 28 (A): N 118.927 118.927 121.299 -2.372 RESID 28 (A): HA 3.862 3.862 4.032 -0.170 RESID 28 (A): C 179.693 179.693 178.825 0.868 RESID 28 (A): CA 54.902 54.902 54.957 -0.055 RESID 28 (A): CB 18.116 18.116 18.140 -0.024 RESID 29 (Y): N 119.687 119.687 117.777 1.910 RESID 29 (Y): HA 3.922 3.922 4.385 -0.463 RESID 29 (Y): C 178.234 178.234 177.218 1.016 RESID 29 (Y): CA 61.136 61.136 60.834 0.302 RESID 29 (Y): CB 38.376 38.376 39.992 -1.616 RESID 30 (F): N 115.353 115.353 118.495 -3.142 RESID 30 (F): HA 3.929 3.929 4.511 -0.582 RESID 30 (F): C 180.031 180.031 176.722 3.309 RESID 30 (F): CA 61.815 61.815 60.138 1.677 RESID 30 (F): CB 37.951 37.951 38.971 -1.020 RESID 31 (A): N 125.929 125.929 122.420 3.509 RESID 31 (A): HA 4.462 4.462 4.580 -0.118 RESID 31 (A): C 178.235 178.235 178.445 -0.210 RESID 31 (A): CA 53.794 53.794 54.026 -0.232 RESID 31 (A): CB 17.482 17.482 18.447 -0.965 RESID 32 (Q): N 113.541 113.541 117.887 -4.346 RESID 32 (Q): HA 3.956 3.956 4.022 -0.066 RESID 32 (Q): C 177.465 177.465 177.165 0.300 RESID 32 (Q): CA 56.959 56.959 57.818 -0.859 RESID 32 (Q): CB 29.085 29.085 28.346 0.739 RESID 33 (F): N 114.638 114.638 116.538 -1.900 RESID 33 (F): HA 4.650 4.650 4.460 0.190 RESID 33 (F): C 175.848 175.848 175.990 -0.142 RESID 33 (F): CA 57.066 57.066 59.863 -2.797 RESID 33 (F): CB 37.930 37.930 40.642 -2.712 RESID 34 (G): N 106.452 106.452 103.888 2.564 RESID 34 (G): C 170.428 170.428 171.732 -1.304 RESID 34 (G): CA 44.564 44.564 45.149 -0.585 RESID 35 (E): N 118.228 118.228 120.513 -2.285 RESID 35 (E): HA 4.166 4.166 4.336 -0.170 RESID 35 (E): C 175.939 175.939 175.543 0.396 RESID 35 (E): CA 57.385 57.385 56.312 1.073 RESID 35 (E): CB 30.115 30.115 29.917 0.198 RESID 36 (I): HA 4.564 4.564 4.053 0.511 RESID 36 (I): C 176.530 176.530 175.216 1.314 RESID 36 (I): CA 59.847 59.847 61.311 -1.464 RESID 36 (I): CB 41.594 41.594 38.706 2.888 RESID 37 (L): N 125.464 125.464 112.555 12.909 RESID 37 (L): HA 4.089 4.089 4.512 -0.423 RESID 37 (L): C 178.470 178.470 175.702 2.768 RESID 37 (L): CA 57.114 57.114 52.350 4.764 RESID 37 (L): CB 42.176 42.176 43.080 -0.903 RESID 38 (E): N 120.405 120.405 119.190 1.215 RESID 38 (E): HA 4.179 4.179 4.324 -0.145 RESID 38 (E): C 175.620 175.620 177.230 -1.610 RESID 38 (E): CA 58.630 58.630 56.110 2.520 RESID 38 (E): CB 29.551 29.551 30.610 -1.059 RESID 39 (D): N 117.746 117.746 117.774 -0.028 RESID 39 (D): HA 4.502 4.502 4.227 0.275 RESID 39 (D): C 176.811 176.811 175.509 1.302 RESID 39 (D): CA 53.870 53.870 56.032 -2.162 RESID 39 (D): CB 40.381 40.381 40.413 -0.032 RESID 40 (L): N 127.180 127.180 121.328 5.852 RESID 40 (L): HA 4.310 4.310 3.966 0.344 RESID 40 (L): C 177.950 177.950 176.035 1.915 RESID 40 (L): CA 55.104 55.104 55.684 -0.581 RESID 40 (L): CB 41.706 41.706 39.952 1.754 RESID 41 (E): N 120.599 120.599 122.199 -1.600 RESID 41 (E): HA 3.930 3.930 4.392 -0.462 RESID 41 (E): C 178.353 178.353 177.787 0.566 RESID 41 (E): CA 59.238 59.238 56.639 2.599 RESID 41 (E): CB 29.391 29.391 30.827 -1.436 RESID 42 (S): N 114.356 114.356 116.307 -1.951 RESID 42 (S): HA 4.209 4.209 4.248 -0.039 RESID 42 (S): C 175.221 175.221 174.497 0.724 RESID 42 (S): CA 60.331 60.331 59.053 1.278 RESID 42 (S): CB 62.849 62.849 63.566 -0.718 RESID 43 (E): N 119.711 119.711 119.560 0.151 RESID 43 (E): HA 4.286 4.286 3.977 0.309 RESID 43 (E): C 176.893 176.893 175.317 1.576 RESID 43 (E): CA 57.593 57.593 56.464 1.129 RESID 43 (E): CB 30.441 30.441 28.394 2.047 RESID 44 (L): N 117.788 117.788 119.720 -1.932 RESID 44 (L): HA 4.354 4.354 4.057 0.297 RESID 44 (L): C 177.944 177.944 177.074 0.870 RESID 44 (L): CA 54.941 54.941 56.130 -1.188 RESID 44 (L): CB 42.375 42.375 41.952 0.423 RESID 45 (G): N 108.349 108.349 106.549 1.800 RESID 45 (G): C 173.791 173.791 174.831 -1.040 RESID 45 (G): CA 45.637 45.637 44.889 0.748 RESID 46 (D): N 119.869 119.869 123.268 -3.399 RESID 46 (D): HA 4.689 4.689 4.256 0.433 RESID 46 (D): C 176.628 176.628 176.505 0.123 RESID 46 (D): CA 54.021 54.021 56.575 -2.554 RESID 46 (D): CB 41.096 41.096 39.957 1.139 RESID 47 (T): N 113.962 113.962 117.165 -3.203 RESID 47 (T): HA 4.258 4.258 4.272 -0.014 RESID 47 (T): C 175.277 175.277 173.710 1.567 RESID 47 (T): CA 62.715 62.715 63.039 -0.324 RESID 47 (T): CB 69.504 69.504 68.102 1.402 RESID 48 (E): N 121.748 121.748 122.162 -0.414 RESID 48 (E): HA 4.235 4.235 4.502 -0.267 RESID 48 (E): C 177.221 177.221 176.907 0.314 RESID 48 (E): CA 57.505 57.505 56.533 0.972 RESID 48 (E): CB 29.718 29.718 31.104 -1.386 RESID 49 (T): N 113.781 113.781 113.134 0.647 RESID 49 (T): HA 4.160 4.160 4.365 -0.205 RESID 49 (T): C 174.979 174.979 174.819 0.160 RESID 49 (T): CA 62.989 62.989 62.725 0.264 RESID 49 (T): CB 69.198 69.198 69.297 -0.099 RESID 50 (M): N 121.133 121.133 122.520 -1.387 RESID 50 (M): HA 4.295 4.295 4.256 0.039 RESID 50 (M): C 175.846 175.846 174.429 1.417 RESID 50 (M): CA 55.981 55.981 56.208 -0.227 RESID 50 (M): CB 32.549 32.549 32.067 0.482 RESID 51 (R): N 120.641 120.641 117.864 2.777 RESID 51 (R): HA 4.338 4.338 4.808 -0.470 RESID 51 (R): C 176.213 176.213 174.290 1.923 RESID 51 (R): CA 55.879 55.879 55.931 -0.052 RESID 51 (R): CB 30.606 30.606 31.990 -1.384 RESID 52 (T): N 116.663 116.663 109.398 7.265 RESID 52 (T): HA 4.564 4.564 5.068 -0.504 RESID 52 (T): C 172.814 172.814 173.013 -0.199 RESID 52 (T): CA 59.828 59.828 59.302 0.526 RESID 52 (T): CB 69.498 69.498 70.698 -1.200 RESID 53 (P): HA 4.340 4.340 4.501 -0.161 RESID 53 (P): C 177.518 177.518 175.765 1.753 RESID 53 (P): CA 63.990 63.990 63.437 0.553 RESID 53 (P): CB 31.917 31.917 31.936 -0.019 RESID 54 (G): N 108.804 108.804 108.935 -0.131 RESID 54 (G): C 174.121 174.121 172.918 1.203 RESID 54 (G): CA 45.369 45.369 44.846 0.523 RESID 55 (Y): N 119.872 119.872 123.128 -3.256 RESID 55 (Y): HA 4.360 4.360 4.445 -0.085 RESID 55 (Y): C 175.550 175.550 175.324 0.226 RESID 55 (Y): CA 58.508 58.508 58.204 0.304 RESID 55 (Y): CB 38.907 38.907 39.068 -0.161 RESID 56 (F): N 121.248 121.248 124.340 -3.092 RESID 56 (F): HA 4.429 4.429 4.466 -0.037 RESID 56 (F): C 175.354 175.354 176.385 -1.031 RESID 56 (F): CA 58.138 58.138 57.445 0.693 RESID 56 (F): CB 39.513 39.513 39.352 0.161 RESID 57 (F): N 121.226 121.226 119.081 2.145 RESID 57 (F): HA 4.473 4.473 4.617 -0.144 RESID 57 (F): C 175.182 175.182 175.398 -0.216 RESID 57 (F): CA 57.826 57.826 58.334 -0.508 RESID 57 (F): CB 39.529 39.529 39.620 -0.091 RESID 58 (Q): N 121.160 121.160 115.622 5.538 RESID 58 (Q): HA 4.232 4.232 3.609 0.623 RESID 58 (Q): C 175.287 175.287 174.893 0.394 RESID 58 (Q): CA 55.406 55.406 55.501 -0.095 RESID 58 (Q): CB 29.477 29.477 28.607 0.870 RESID 59 (Q): N 120.923 120.923 122.181 -1.258 RESID 59 (Q): HA 4.286 4.286 4.360 -0.074 RESID 59 (Q): C 175.318 175.318 175.460 -0.142 RESID 59 (Q): CA 55.297 55.297 55.800 -0.503 RESID 59 (Q): CB 29.419 29.419 28.125 1.294 RESID 60 (A): N 126.737 126.737 128.305 -1.568 RESID 60 (A): HA 4.536 4.536 4.675 -0.139 RESID 60 (A): C 175.924 175.924 175.074 0.850 RESID 60 (A): CA 50.682 50.682 49.692 0.990 RESID 60 (A): CB 18.173 18.173 19.122 -0.949 RESID 61 (P): HA 4.404 4.404 4.495 -0.091 RESID 61 (P): C 176.902 176.902 176.329 0.573 RESID 61 (P): CA 63.549 63.549 62.917 0.632 RESID 61 (P): CB 31.981 31.981 32.187 -0.205 RESID 62 (N): N 116.490 116.490 119.680 -3.190 RESID 62 (N): HA 4.600 4.600 4.442 0.158 RESID 62 (N): C 174.942 174.942 173.890 1.052 RESID 62 (N): CA 53.299 53.299 54.046 -0.747 RESID 62 (N): CB 38.021 38.021 38.401 -0.380 RESID 63 (R): N 120.117 120.117 123.329 -3.212 RESID 63 (R): HA 4.361 4.361 4.660 -0.299 RESID 63 (R): C 175.853 175.853 176.136 -0.283 RESID 63 (R): CA 55.555 55.555 54.886 0.669 RESID 63 (R): CB 31.085 31.085 31.947 -0.862 RESID 64 (R): N 123.061 123.061 120.143 2.918 RESID 64 (R): HA 4.300 4.300 4.270 0.030 RESID 64 (R): C 175.995 175.995 176.655 -0.660 RESID 64 (R): CA 56.003 56.003 57.785 -1.782 RESID 64 (R): CB 30.480 30.480 30.459 0.021 RESID 65 (R): N 123.698 123.698 116.203 7.495 RESID 65 (R): HA 4.576 4.576 4.690 -0.114 RESID 65 (R): C 176.085 176.085 174.203 1.882 RESID 65 (R): CA 55.448 55.448 54.765 0.683 RESID 65 (R): CB 31.155 31.155 32.182 -1.027 RESID 66 (I): N 120.928 120.928 119.764 1.164 RESID 66 (I): HA 4.435 4.435 3.955 0.480 RESID 66 (I): C 175.488 175.488 176.040 -0.552 RESID 66 (I): CA 60.214 60.214 62.709 -2.495 RESID 66 (I): CB 40.154 40.154 38.904 1.250 RESID 67 (S): N 119.534 119.534 120.615 -1.081 RESID 67 (S): HA 4.431 4.431 4.380 0.051 RESID 67 (S): C 174.034 174.034 173.747 0.287 RESID 67 (S): CA 58.599 58.599 59.510 -0.911 RESID 67 (S): CB 63.499 63.499 63.239 0.261 RESID 68 (R): N 124.936 124.936 119.745 5.191 RESID 68 (R): HA 4.575 4.575 4.473 0.102 RESID 68 (R): C 175.967 175.967 174.041 1.926 RESID 68 (R): CA 55.454 55.454 54.725 0.729 RESID 68 (R): CB 32.473 32.473 33.266 -0.793 RESID 69 (E): N 136.462 136.462 123.395 13.067 RESID 69 (E): HA 4.505 4.505 4.307 0.198 RESID 69 (E): C 174.852 174.852 174.608 0.244 RESID 69 (E): CA 56.194 56.194 56.906 -0.711 RESID 69 (E): CB 29.801 29.801 28.808 0.993 RESID 70 (H): N 120.728 120.728 125.966 -5.238 RESID 70 (H): HA 3.736 3.736 4.656 -0.920 RESID 70 (H): C 171.455 171.455 173.319 -1.864 RESID 70 (H): CA 54.574 54.574 54.114 0.460 RESID 70 (H): CB 31.116 31.116 32.854 -1.738 RESID 71 (G): N 108.698 108.698 111.496 -2.798 RESID 71 (G): C 174.611 174.611 172.726 1.885 RESID 71 (G): CA 43.064 43.064 43.671 -0.607 RESID 72 (R): N 123.350 123.350 117.943 5.407 RESID 72 (R): HA 4.195 4.195 4.129 0.066 RESID 72 (R): C 178.495 178.495 177.899 0.596 RESID 72 (R): CA 60.196 60.196 59.164 1.032 RESID 72 (R): CB 30.822 30.822 30.773 0.049 RESID 73 (T): N 103.467 103.467 109.520 -6.053 RESID 73 (T): HA 4.196 4.196 4.669 -0.473 RESID 73 (T): C 171.300 171.300 172.997 -1.697 RESID 73 (T): CA 59.336 59.336 62.745 -3.409 RESID 73 (T): CB 69.837 69.837 69.761 0.076 RESID 74 (W): N 112.582 112.582 120.527 -7.945 RESID 74 (W): HA 5.707 5.707 5.519 0.188 RESID 74 (W): C 176.667 176.667 174.289 2.378 RESID 74 (W): CA 54.882 54.882 54.570 0.312 RESID 74 (W): CB 32.860 32.860 31.717 1.143 RESID 75 (T): N 114.629 114.629 120.101 -5.472 RESID 75 (T): HA 4.594 4.594 4.713 -0.119 RESID 75 (T): C 170.237 170.237 173.105 -2.868 RESID 75 (T): CA 61.354 61.354 61.867 -0.513 RESID 75 (T): CB 69.887 69.887 72.220 -2.333 RESID 76 (K): N 130.596 130.596 128.571 2.025 RESID 76 (K): HA 5.722 5.722 4.985 0.737 RESID 76 (K): C 177.934 177.934 175.773 2.161 RESID 76 (K): CA 56.040 56.040 55.868 0.172 RESID 76 (K): CB 35.170 35.170 33.798 1.372 RESID 77 (L): N 128.006 128.006 129.985 -1.979 RESID 77 (L): HA 4.287 4.287 4.562 -0.275 RESID 77 (L): C 174.557 174.557 175.328 -0.771 RESID 77 (L): CA 55.298 55.298 53.855 1.443 RESID 77 (L): CB 46.100 46.100 43.638 2.462 RESID 78 (T): N 123.666 123.666 121.060 2.606 RESID 78 (T): HA 4.435 4.435 4.628 -0.193 RESID 78 (T): C 174.067 174.067 173.594 0.473 RESID 78 (T): CA 62.500 62.500 62.040 0.460 RESID 78 (T): CB 67.902 67.902 69.486 -1.584 RESID 79 (Y): N 125.290 125.290 124.899 0.391 RESID 79 (Y): HA 4.952 4.952 4.631 0.321 RESID 79 (Y): C 176.523 176.523 177.049 -0.526 RESID 79 (Y): CA 59.379 59.379 57.874 1.505 RESID 79 (Y): CB 39.819 39.819 39.152 0.667 RESID 80 (A): N 121.971 121.971 122.283 -0.312 RESID 80 (A): HA 4.060 4.060 3.877 0.183 RESID 80 (A): C 177.255 177.255 177.006 0.249 RESID 80 (A): CA 53.930 53.930 53.849 0.081 RESID 80 (A): CB 19.186 19.186 17.019 2.167 RESID 81 (N): N 112.786 112.786 118.249 -5.463 RESID 81 (N): HA 5.097 5.097 4.856 0.241 RESID 81 (N): C 175.438 175.438 175.327 0.111 RESID 81 (N): CA 51.488 51.488 53.005 -1.517 RESID 81 (N): CB 41.430 41.430 39.567 1.863 RESID 82 (H): N 123.560 123.560 123.015 0.545 RESID 82 (H): HA 4.287 4.287 4.533 -0.246 RESID 82 (H): C 176.494 176.494 176.545 -0.051 RESID 82 (H): CA 59.091 59.091 59.038 0.053 RESID 82 (H): CB 28.563 28.563 30.405 -1.842 RESID 83 (S): N 114.623 114.623 115.077 -0.454 RESID 83 (S): HA 4.095 4.095 4.288 -0.193 RESID 83 (S): C 177.619 177.619 176.423 1.196 RESID 83 (S): CA 61.637 61.637 61.318 0.319 RESID 83 (S): CB 61.644 61.644 62.631 -0.987 RESID 84 (S): N 120.863 120.863 115.058 5.805 RESID 84 (S): HA 3.935 3.935 4.434 -0.499 RESID 84 (S): C 173.466 173.466 175.580 -2.114 RESID 84 (S): CA 62.250 62.250 60.033 2.217 RESID 84 (S): CB 62.700 62.700 62.533 0.167 RESID 85 (Y): N 122.263 122.263 124.268 -2.005 RESID 85 (Y): HA 3.769 3.769 4.172 -0.403 RESID 85 (Y): C 175.010 175.010 176.799 -1.789 RESID 85 (Y): CA 60.673 60.673 61.838 -1.165 RESID 85 (Y): CB 37.625 37.625 38.343 -0.718 RESID 86 (L): N 117.366 117.366 117.159 0.207 RESID 86 (L): HA 3.537 3.537 3.778 -0.241 RESID 86 (L): C 179.942 179.942 178.203 1.739 RESID 86 (L): CA 57.269 57.269 57.176 0.093 RESID 86 (L): CB 41.694 41.694 40.763 0.931 RESID 87 (R): N 118.578 118.578 116.350 2.228 RESID 87 (R): HA 3.848 3.848 4.088 -0.240 RESID 87 (R): C 178.784 178.784 178.937 -0.153 RESID 87 (R): CA 57.441 57.441 58.657 -1.216 RESID 87 (R): CB 28.941 28.941 30.412 -1.471 RESID 88 (A): N 123.868 123.868 121.652 2.216 RESID 88 (A): HA 3.543 3.543 4.085 -0.542 RESID 88 (A): C 179.517 179.517 178.652 0.865 RESID 88 (A): CA 55.414 55.414 53.820 1.594 RESID 88 (A): CB 18.142 18.142 18.456 -0.314 RESID 89 (L): N 114.573 114.573 119.402 -4.829 RESID 89 (L): HA 3.924 3.924 4.240 -0.316 RESID 89 (L): C 180.088 180.088 175.905 4.183 RESID 89 (L): CA 57.417 57.417 53.810 3.607 RESID 89 (L): CB 41.886 41.886 42.102 -0.215 RESID 90 (R): N 116.735 116.735 120.550 -3.815 RESID 90 (R): HA 4.132 4.132 4.164 -0.032 RESID 90 (R): C 177.429 177.429 175.904 1.525 RESID 90 (R): CA 57.799 57.799 56.974 0.825 RESID 90 (R): CB 29.834 29.834 30.337 -0.503 RESID 91 (E): N 115.787 115.787 119.391 -3.604 RESID 91 (E): HA 4.147 4.147 4.343 -0.196 RESID 91 (E): C 176.303 176.303 175.772 0.531 RESID 91 (E): CA 55.336 55.336 55.393 -0.057 RESID 91 (E): CB 29.705 29.705 30.418 -0.713 RESID 92 (H): N 118.997 118.997 121.195 -2.198 RESID 92 (H): HA 4.271 4.271 4.519 -0.248 RESID 92 (H): C 176.823 176.823 176.133 0.690 RESID 92 (H): CA 59.453 59.453 56.718 2.735 RESID 92 (H): CB 30.812 30.812 29.172 1.640 RESID 93 (G): N 116.944 116.944 118.108 -1.164 RESID 93 (G): C 174.512 174.512 174.290 0.222 RESID 93 (G): CA 44.976 44.976 45.395 -0.419 RESID 94 (T): N 117.838 117.838 117.908 -0.070 RESID 94 (T): HA 4.059 4.059 4.454 -0.395 RESID 94 (T): C 172.656 172.656 172.964 -0.308 RESID 94 (T): CA 63.330 63.330 62.966 0.364 RESID 94 (T): CB 69.936 69.936 68.246 1.690 RESID 95 (I): N 124.155 124.155 127.619 -3.464 RESID 95 (I): HA 4.388 4.388 4.491 -0.103 RESID 95 (I): C 175.534 175.534 174.686 0.848 RESID 95 (I): CA 59.777 59.777 60.562 -0.785 RESID 95 (I): CB 35.990 35.990 39.988 -3.998 RESID 96 (Y): N 130.370 130.370 127.859 2.511 RESID 96 (Y): HA 4.563 4.563 4.807 -0.244 RESID 96 (Y): C 174.539 174.539 175.611 -1.072 RESID 96 (Y): CA 57.456 57.456 58.180 -0.724 RESID 96 (Y): CB 41.727 41.727 42.163 -0.436 RESID 97 (C): N 123.936 123.936 125.157 -1.221 RESID 97 (C): HA 3.658 3.658 3.958 -0.300 RESID 97 (C): C 175.798 175.798 175.325 0.473 RESID 97 (C): CA 60.821 60.821 59.995 0.827 RESID 97 (C): CB 25.479 25.479 27.338 -1.859 RESID 98 (G): N 103.268 103.268 104.938 -1.670 RESID 98 (G): C 173.270 173.270 173.312 -0.042 RESID 98 (G): CA 45.312 45.312 44.477 0.835 RESID 99 (A): N 123.511 123.511 123.002 0.509 RESID 99 (A): HA 4.695 4.695 4.639 0.056 RESID 99 (A): C 175.215 175.215 175.193 0.022 RESID 99 (A): CA 50.778 50.778 50.950 -0.172 RESID 99 (A): CB 21.755 21.755 21.472 0.283 RESID 100 (A): N 124.957 124.957 124.232 0.725 RESID 100 (A): HA 4.633 4.633 5.270 -0.637 RESID 100 (A): C 177.477 177.477 177.967 -0.490 RESID 100 (A): CA 51.523 51.523 50.935 0.588 RESID 100 (A): CB 18.169 18.169 19.542 -1.373 RESID 101 (I): N 121.598 121.598 120.628 0.970 RESID 101 (I): HA 4.455 4.455 4.577 -0.122 RESID 101 (I): C 175.956 175.956 175.203 0.753 RESID 101 (I): CA 59.964 59.964 60.221 -0.257 RESID 101 (I): CB 39.835 39.835 38.304 1.531 RESID 102 (G): N 113.717 113.717 112.030 1.687 RESID 102 (G): C 172.857 172.857 171.755 1.102 RESID 102 (G): CA 42.444 42.444 43.162 -0.718 RESID 103 (C): HA 5.534 5.534 5.708 -0.174 RESID 103 (C): C 172.624 172.624 173.472 -0.848 RESID 103 (C): CA 58.703 58.703 56.225 2.478 RESID 103 (C): CB 27.343 27.343 29.783 -2.440 RESID 104 (V): N 118.519 118.519 123.717 -5.198 RESID 104 (V): HA 4.905 4.905 4.784 0.121 RESID 104 (V): C 172.705 172.705 173.262 -0.557 RESID 104 (V): CA 57.413 57.413 58.241 -0.828 RESID 104 (V): CB 33.103 33.103 33.876 -0.773 RESID 105 (P): HA 4.615 4.615 4.757 -0.142 RESID 105 (P): C 176.557 176.557 176.109 0.448 RESID 105 (P): CA 63.554 63.554 62.890 0.664 RESID 105 (P): CB 32.666 32.666 32.410 0.256 RESID 106 (Y): N 121.923 121.923 124.194 -2.271 RESID 106 (Y): HA 3.830 3.830 4.277 -0.447 RESID 106 (Y): C 174.643 174.643 174.898 -0.255 RESID 106 (Y): CA 61.018 61.018 59.918 1.100 RESID 106 (Y): CB 39.387 39.387 38.205 1.182 RESID 107 (K): N 124.087 124.087 127.546 -3.459 RESID 107 (K): HA 4.181 4.181 4.523 -0.342 RESID 107 (K): C 176.443 176.443 176.139 0.304 RESID 107 (K): CA 54.777 54.777 54.331 0.446 RESID 107 (K): CB 35.925 35.925 34.958 0.967 RESID 108 (H): N 124.171 124.171 124.013 0.158 RESID 108 (H): HA 3.960 3.960 3.982 -0.022 RESID 108 (H): C 176.998 176.998 177.066 -0.068 RESID 108 (H): CA 59.599 59.599 59.404 0.195 RESID 108 (H): CB 28.548 28.548 29.285 -0.737 RESID 109 (E): N 118.941 118.941 120.358 -1.417 RESID 109 (E): HA 3.913 3.913 4.093 -0.180 RESID 109 (E): C 177.738 177.738 178.874 -1.136 RESID 109 (E): CA 59.337 59.337 58.984 0.353 RESID 109 (E): CB 28.719 28.719 29.140 -0.421 RESID 110 (L): N 118.555 118.555 120.951 -2.396 RESID 110 (L): HA 4.001 4.001 3.878 0.123 RESID 110 (L): C 177.872 177.872 178.379 -0.507 RESID 110 (L): CA 56.373 56.373 57.474 -1.101 RESID 110 (L): CB 41.955 41.955 41.423 0.532 RESID 111 (I): N 117.129 117.129 118.730 -1.601 RESID 111 (I): HA 2.970 2.970 3.299 -0.329 RESID 111 (I): C 178.773 178.773 178.230 0.543 RESID 111 (I): CA 62.738 62.738 63.894 -1.156 RESID 111 (I): CB 35.418 35.418 35.696 -0.278 RESID 112 (S): N 116.165 116.165 115.731 0.434 RESID 112 (S): HA 4.000 4.000 4.023 -0.023 RESID 112 (S): C 176.313 176.313 176.448 -0.135 RESID 112 (S): CA 61.433 61.433 62.304 -0.871 RESID 112 (S): CB 62.188 62.188 63.062 -0.874 RESID 113 (E): N 120.732 120.732 120.985 -0.253 RESID 113 (E): HA 3.986 3.986 4.030 -0.044 RESID 113 (E): C 178.799 178.799 179.618 -0.819 RESID 113 (E): CA 58.521 58.521 58.399 0.122 RESID 113 (E): CB 29.382 29.382 29.395 -0.013 RESID 114 (L): N 119.452 119.452 119.737 -0.285 RESID 114 (L): HA 3.723 3.723 3.541 0.182 RESID 114 (L): C 179.184 179.184 178.374 0.810 RESID 114 (L): CA 56.684 56.684 57.029 -0.345 RESID 114 (L): CB 39.987 39.987 40.934 -0.948 RESID 115 (S): N 112.708 112.708 112.053 0.655 RESID 115 (S): HA 4.615 4.615 4.437 0.178 RESID 115 (S): C 174.994 174.994 176.417 -1.423 RESID 115 (S): CA 59.706 59.706 60.301 -0.595 RESID 115 (S): CB 63.512 63.512 62.646 0.866 RESID 116 (R): N 121.600 121.600 121.817 -0.217 RESID 116 (R): HA 4.241 4.241 4.015 0.226 RESID 116 (R): C 176.893 176.893 177.672 -0.779 RESID 116 (R): CA 57.022 57.022 58.656 -1.634 RESID 116 (R): CB 30.163 30.163 29.961 0.202 RESID 117 (E): N 120.450 120.450 115.118 5.332 RESID 117 (E): HA 4.240 4.240 4.215 0.025 RESID 117 (E): C 177.260 177.260 176.595 0.665 RESID 117 (E): CA 57.042 57.042 55.609 1.433 RESID 117 (E): CB 29.763 29.763 29.663 0.100 RESID 118 (G): N 108.905 108.905 107.405 1.500 RESID 118 (G): C 174.225 174.225 174.078 0.147 RESID 118 (G): CA 45.383 45.383 45.604 -0.221 RESID 119 (H): N 117.625 117.625 115.873 1.752 RESID 119 (H): HA 4.659 4.659 4.738 -0.079 RESID 119 (H): C 174.439 174.439 172.759 1.680 RESID 119 (H): CA 55.413 55.413 54.542 0.871 RESID 119 (H): CB 28.904 28.904 31.139 -2.235 RESID 120 (H): N 119.015 119.015 118.376 0.639 RESID 120 (H): HA 4.672 4.672 4.671 0.001 RESID 120 (H): C 174.259 174.259 176.340 -2.081 RESID 120 (H): CA 55.321 55.321 56.185 -0.864 RESID 120 (H): CB 29.098 29.098 32.654 -3.556 RESID 121 (H): N 119.872 119.872 118.140 1.732 RESID 121 (H): HA 4.680 4.680 4.221 0.459 RESID 121 (H): C 174.245 174.245 174.314 -0.069 RESID 121 (H): CA 55.389 55.389 57.432 -2.043 RESID 121 (H): CB 29.259 29.259 29.076 0.183 RESID 122 (H): N 120.597 120.597 121.442 -0.845 RESID 122 (H): HA 4.687 4.687 4.416 0.271 RESID 122 (H): C 174.101 174.101 174.541 -0.440 RESID 122 (H): CA 55.386 55.386 57.213 -1.827 RESID 122 (H): CB 29.349 29.349 30.416 -1.067 RESID 123 (H): N 120.680 120.680 123.631 -2.951 RESID 123 (H): HA 4.656 4.656 4.639 0.017 RESID 123 (H): C 173.591 173.591 174.708 -1.117 RESID 123 (H): CA 55.563 55.563 54.458 1.105 RESID 123 (H): CB 29.456 29.456 31.997 -2.541 N HA C CA CB H RESID 3 (L): -2.583 -0.013 0.606 0.963 0.996 ----- RESID 4 (G): -1.156 ----- 0.356 0.103 ----- ----- RESID 5 (S): -4.683 -0.137 0.530 1.106 -2.297 ----- RESID 6 (E): 0.857 -0.027 -0.957 0.001 0.060 ----- RESID 7 (S): 0.256 0.203 -0.498 -1.654 0.396 ----- RESID 8 (E): 1.054 -0.102 1.878 1.752 1.056 ----- RESID 9 (T): 2.317 0.325 0.198 -0.480 3.119 ----- RESID 10 (G): 2.238 ----- -0.158 0.541 ----- ----- RESID 11 (N): 1.787 -0.561 0.593 0.703 1.523 ----- RESID 12 (A): 0.671 0.631 1.626 -0.203 -0.146 ----- RESID 13 (V): -0.219 0.122 1.161 -0.456 -0.230 ----- RESID 14 (V): -3.267 0.496 -0.319 0.331 2.168 ----- RESID 15 (V): -0.932 0.045 1.079 -0.166 0.030 ----- RESID 16 (F): 1.997 0.428 0.022 0.809 -0.100 ----- RESID 17 (G): -1.186 ----- 0.571 -0.364 ----- ----- RESID 18 (Y): -3.603 -0.129 -1.365 -1.941 0.258 ----- RESID 19 (R): -7.872 0.388 0.856 -3.934 -0.087 ----- RESID 20 (E): 9.505 -0.322 4.638 1.912 0.361 ----- RESID 21 (A): -2.417 0.063 1.130 1.123 0.954 ----- RESID 22 (I): -1.699 0.880 -0.888 -0.742 1.562 ----- RESID 23 (T): -0.503 -0.389 -1.285 1.183 1.061 ----- RESID 24 (K): -0.894 -0.281 -0.544 1.247 0.072 ----- RESID 25 (Q): -0.980 -0.097 0.818 0.898 -0.548 ----- RESID 26 (I): 1.213 0.127 0.064 -1.409 -2.381 ----- RESID 27 (L): -2.460 -0.094 0.399 0.482 -0.318 ----- RESID 28 (A): -2.372 -0.170 0.868 -0.055 -0.024 ----- RESID 29 (Y): 1.910 -0.463 1.016 0.302 -1.616 ----- RESID 30 (F): -3.142 -0.582 3.309 1.677 -1.020 ----- RESID 31 (A): 3.509 -0.118 -0.210 -0.232 -0.965 ----- RESID 32 (Q): -4.346 -0.066 0.300 -0.859 0.739 ----- RESID 33 (F): -1.900 0.190 -0.142 -2.797 -2.712 ----- RESID 34 (G): 2.564 ----- -1.304 -0.585 ----- ----- RESID 35 (E): -2.285 -0.170 0.396 1.073 0.198 ----- RESID 36 (I): ----- 0.511 1.314 -1.464 2.888 ----- RESID 37 (L): 12.909 -0.423 2.768 4.764 -0.903 ----- RESID 38 (E): 1.215 -0.145 -1.610 2.520 -1.059 ----- RESID 39 (D): -0.028 0.275 1.302 -2.162 -0.032 ----- RESID 40 (L): 5.852 0.344 1.915 -0.581 1.754 ----- RESID 41 (E): -1.600 -0.462 0.566 2.599 -1.436 ----- RESID 42 (S): -1.951 -0.039 0.724 1.278 -0.718 ----- RESID 43 (E): 0.151 0.309 1.576 1.129 2.047 ----- RESID 44 (L): -1.932 0.297 0.870 -1.188 0.423 ----- RESID 45 (G): 1.800 ----- -1.040 0.748 ----- ----- RESID 46 (D): -3.399 0.433 0.123 -2.554 1.139 ----- RESID 47 (T): -3.203 -0.014 1.567 -0.324 1.402 ----- RESID 48 (E): -0.414 -0.267 0.314 0.972 -1.386 ----- RESID 49 (T): 0.647 -0.205 0.160 0.264 -0.099 ----- RESID 50 (M): -1.387 0.039 1.417 -0.227 0.482 ----- RESID 51 (R): 2.777 -0.470 1.923 -0.052 -1.384 ----- RESID 52 (T): 7.265 -0.504 -0.199 0.526 -1.200 ----- RESID 53 (P): ----- -0.161 1.753 0.553 -0.019 ----- RESID 54 (G): -0.131 ----- 1.203 0.523 ----- ----- RESID 55 (Y): -3.256 -0.085 0.226 0.304 -0.161 ----- RESID 56 (F): -3.092 -0.037 -1.031 0.693 0.161 ----- RESID 57 (F): 2.145 -0.144 -0.216 -0.508 -0.091 ----- RESID 58 (Q): 5.538 0.623 0.394 -0.095 0.870 ----- RESID 59 (Q): -1.258 -0.074 -0.142 -0.503 1.294 ----- RESID 60 (A): -1.568 -0.139 0.850 0.990 -0.949 ----- RESID 61 (P): ----- -0.091 0.573 0.632 -0.205 ----- RESID 62 (N): -3.190 0.158 1.052 -0.747 -0.380 ----- RESID 63 (R): -3.212 -0.299 -0.283 0.669 -0.862 ----- RESID 64 (R): 2.918 0.030 -0.660 -1.782 0.021 ----- RESID 65 (R): 7.495 -0.114 1.882 0.683 -1.027 ----- RESID 66 (I): 1.164 0.480 -0.552 -2.495 1.250 ----- RESID 67 (S): -1.081 0.051 0.287 -0.911 0.261 ----- RESID 68 (R): 5.191 0.102 1.926 0.729 -0.793 ----- RESID 69 (E): 13.067 0.198 0.244 -0.711 0.993 ----- RESID 70 (H): -5.238 -0.920 -1.864 0.460 -1.738 ----- RESID 71 (G): -2.798 ----- 1.885 -0.607 ----- ----- RESID 72 (R): 5.407 0.066 0.596 1.032 0.049 ----- RESID 73 (T): -6.053 -0.473 -1.697 -3.409 0.076 ----- RESID 74 (W): -7.945 0.188 2.378 0.312 1.143 ----- RESID 75 (T): -5.472 -0.119 -2.868 -0.513 -2.333 ----- RESID 76 (K): 2.025 0.737 2.161 0.172 1.372 ----- RESID 77 (L): -1.979 -0.275 -0.771 1.443 2.462 ----- RESID 78 (T): 2.606 -0.193 0.473 0.460 -1.584 ----- RESID 79 (Y): 0.391 0.321 -0.526 1.505 0.667 ----- RESID 80 (A): -0.312 0.183 0.249 0.081 2.167 ----- RESID 81 (N): -5.463 0.241 0.111 -1.517 1.863 ----- RESID 82 (H): 0.545 -0.246 -0.051 0.053 -1.842 ----- RESID 83 (S): -0.454 -0.193 1.196 0.319 -0.987 ----- RESID 84 (S): 5.805 -0.499 -2.114 2.217 0.167 ----- RESID 85 (Y): -2.005 -0.403 -1.789 -1.165 -0.718 ----- RESID 86 (L): 0.207 -0.241 1.739 0.093 0.931 ----- RESID 87 (R): 2.228 -0.240 -0.153 -1.216 -1.471 ----- RESID 88 (A): 2.216 -0.542 0.865 1.594 -0.314 ----- RESID 89 (L): -4.829 -0.316 4.183 3.607 -0.215 ----- RESID 90 (R): -3.815 -0.032 1.525 0.825 -0.503 ----- RESID 91 (E): -3.604 -0.196 0.531 -0.057 -0.713 ----- RESID 92 (H): -2.198 -0.248 0.690 2.735 1.640 ----- RESID 93 (G): -1.164 ----- 0.222 -0.419 ----- ----- RESID 94 (T): -0.070 -0.395 -0.308 0.364 1.690 ----- RESID 95 (I): -3.464 -0.103 0.848 -0.785 -3.998 ----- RESID 96 (Y): 2.511 -0.244 -1.072 -0.724 -0.436 ----- RESID 97 (C): -1.221 -0.300 0.473 0.827 -1.859 ----- RESID 98 (G): -1.670 ----- -0.042 0.835 ----- ----- RESID 99 (A): 0.509 0.056 0.022 -0.172 0.283 ----- RESID 100 (A): 0.725 -0.637 -0.490 0.588 -1.373 ----- RESID 101 (I): 0.970 -0.122 0.753 -0.257 1.531 ----- RESID 102 (G): 1.687 ----- 1.102 -0.718 ----- ----- RESID 103 (C): ----- -0.174 -0.848 2.478 -2.440 ----- RESID 104 (V): -5.198 0.121 -0.557 -0.828 -0.773 ----- RESID 105 (P): ----- -0.142 0.448 0.664 0.256 ----- RESID 106 (Y): -2.271 -0.447 -0.255 1.100 1.182 ----- RESID 107 (K): -3.459 -0.342 0.304 0.446 0.967 ----- RESID 108 (H): 0.158 -0.022 -0.068 0.195 -0.737 ----- RESID 109 (E): -1.417 -0.180 -1.136 0.353 -0.421 ----- RESID 110 (L): -2.396 0.123 -0.507 -1.101 0.532 ----- RESID 111 (I): -1.601 -0.329 0.543 -1.156 -0.278 ----- RESID 112 (S): 0.434 -0.023 -0.135 -0.871 -0.874 ----- RESID 113 (E): -0.253 -0.044 -0.819 0.122 -0.013 ----- RESID 114 (L): -0.285 0.182 0.810 -0.345 -0.948 ----- RESID 115 (S): 0.655 0.178 -1.423 -0.595 0.866 ----- RESID 116 (R): -0.217 0.226 -0.779 -1.634 0.202 ----- RESID 117 (E): 5.332 0.025 0.665 1.433 0.100 ----- RESID 118 (G): 1.500 ----- 0.147 -0.221 ----- ----- RESID 119 (H): 1.752 -0.079 1.680 0.871 -2.235 ----- RESID 120 (H): 0.639 0.001 -2.081 -0.864 -3.556 ----- RESID 121 (H): 1.732 0.459 -0.069 -2.043 0.183 ----- RESID 122 (H): -0.845 0.271 -0.440 -1.827 -1.067 ----- RESID 123 (H): -2.951 0.017 -1.117 1.105 -2.541 ----- DATA CS_STAT_INFO N RMS: 3.512 ppm Count: 116 Average Difference: 0.171 +/- 3.523 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 122 Average Difference: 0.025 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.277 ppm Count: 122 Average Difference: -0.287 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.310 ppm Count: 122 Average Difference: -0.075 +/- 1.313 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 111 Average Difference: 0.109 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.267 -0.100 RESID 2 (S): C 170.960 170.960 173.879 -2.919 RESID 2 (S): CA 57.139 57.139 58.753 -1.614 RESID 2 (S): CB 63.027 63.027 62.293 0.734 RESID 3 (L): N 123.102 123.102 117.917 5.185 RESID 3 (L): HA 4.415 4.415 4.003 0.412 RESID 3 (L): C 177.886 177.886 177.395 0.491 RESID 3 (L): CA 55.625 55.625 55.815 -0.190 RESID 3 (L): CB 42.334 42.334 41.332 1.002 RESID 4 (G): N 110.546 110.546 107.062 3.484 RESID 4 (G): C 174.473 174.473 175.267 -0.794 RESID 4 (G): CA 45.270 45.270 45.070 0.200 RESID 5 (S): N 115.839 115.839 116.275 -0.436 RESID 5 (S): HA 4.472 4.472 4.242 0.230 RESID 5 (S): C 175.085 175.085 175.019 0.066 RESID 5 (S): CA 58.419 58.419 59.230 -0.811 RESID 5 (S): CB 63.648 63.648 63.415 0.233 RESID 6 (E): N 122.855 122.855 118.325 4.530 RESID 6 (E): HA 4.340 4.340 4.141 0.199 RESID 6 (E): C 176.767 176.767 176.342 0.425 RESID 6 (E): CA 57.020 57.020 56.764 0.256 RESID 6 (E): CB 29.785 29.785 28.343 1.442 RESID 7 (S): N 116.046 116.046 115.821 0.225 RESID 7 (S): HA 4.444 4.444 4.200 0.244 RESID 7 (S): C 174.946 174.946 174.481 0.465 RESID 7 (S): CA 58.587 58.587 59.790 -1.203 RESID 7 (S): CB 63.645 63.645 63.688 -0.043 RESID 8 (E): N 122.758 122.758 120.252 2.506 RESID 8 (E): HA 4.372 4.372 4.084 0.288 RESID 8 (E): C 176.929 176.929 176.211 0.718 RESID 8 (E): CA 56.902 56.902 56.688 0.214 RESID 8 (E): CB 29.837 29.837 28.596 1.241 RESID 9 (T): N 113.221 113.221 116.599 -3.378 RESID 9 (T): HA 4.295 4.295 4.228 0.067 RESID 9 (T): C 175.371 175.371 175.876 -0.505 RESID 9 (T): CA 62.279 62.279 62.361 -0.082 RESID 9 (T): CB 69.828 69.828 69.269 0.559 RESID 10 (G): N 110.774 110.774 109.911 0.863 RESID 10 (G): C 173.283 173.283 173.762 -0.479 RESID 10 (G): CA 45.731 45.731 44.829 0.902 RESID 11 (N): N 116.215 116.215 121.951 -5.736 RESID 11 (N): HA 4.267 4.267 4.580 -0.313 RESID 11 (N): C 174.352 174.352 174.372 -0.020 RESID 11 (N): CA 52.467 52.467 52.523 -0.056 RESID 11 (N): CB 39.483 39.483 38.613 0.870 RESID 12 (A): N 121.979 121.979 123.077 -1.098 RESID 12 (A): HA 5.985 5.985 5.170 0.815 RESID 12 (A): C 177.325 177.325 176.664 0.661 RESID 12 (A): CA 50.537 50.537 51.394 -0.857 RESID 12 (A): CB 21.830 21.830 20.356 1.474 RESID 13 (V): N 116.191 116.191 118.219 -2.028 RESID 13 (V): HA 5.326 5.326 4.825 0.501 RESID 13 (V): C 175.275 175.275 173.881 1.394 RESID 13 (V): CA 58.762 58.762 59.542 -0.780 RESID 13 (V): CB 35.161 35.161 35.513 -0.352 RESID 14 (V): N 119.334 119.334 120.843 -1.509 RESID 14 (V): HA 5.238 5.238 4.790 0.448 RESID 14 (V): C 174.716 174.716 174.876 -0.160 RESID 14 (V): CA 61.296 61.296 60.705 0.591 RESID 14 (V): CB 34.380 34.380 33.412 0.968 RESID 15 (V): N 127.812 127.812 127.081 0.731 RESID 15 (V): HA 5.308 5.308 4.734 0.574 RESID 15 (V): C 176.256 176.256 175.040 1.216 RESID 15 (V): CA 60.155 60.155 60.578 -0.423 RESID 15 (V): CB 33.301 33.301 32.781 0.520 RESID 16 (F): N 122.243 122.243 120.239 2.004 RESID 16 (F): HA 5.919 5.919 5.337 0.582 RESID 16 (F): C 174.623 174.623 174.661 -0.038 RESID 16 (F): CA 56.135 56.135 55.243 0.892 RESID 16 (F): CB 42.093 42.093 41.912 0.181 RESID 17 (G): N 106.894 106.894 107.789 -0.895 RESID 17 (G): C 174.023 174.023 173.492 0.531 RESID 17 (G): CA 44.961 44.961 45.346 -0.386 RESID 18 (Y): N 115.205 115.205 118.080 -2.875 RESID 18 (Y): HA 4.866 4.866 5.008 -0.142 RESID 18 (Y): C 173.847 173.847 173.135 0.712 RESID 18 (Y): CA 53.165 53.165 55.897 -2.732 RESID 18 (Y): CB 39.831 39.831 39.821 0.010 RESID 19 (R): N 116.814 116.814 117.756 -0.942 RESID 19 (R): HA 4.455 4.455 4.717 -0.262 RESID 19 (R): C 177.198 177.198 175.661 1.537 RESID 19 (R): CA 54.928 54.928 54.310 0.618 RESID 19 (R): CB 30.721 30.721 33.440 -2.719 RESID 20 (E): N 125.261 125.261 122.034 3.227 RESID 20 (E): HA 4.057 4.057 4.219 -0.162 RESID 20 (E): C 180.643 180.643 175.409 5.234 RESID 20 (E): CA 59.529 59.529 57.122 2.407 RESID 20 (E): CB 29.863 29.863 27.796 2.067 RESID 21 (A): N 119.760 119.760 127.543 -7.783 RESID 21 (A): HA 4.354 4.354 4.359 -0.005 RESID 21 (A): C 179.291 179.291 177.749 1.542 RESID 21 (A): CA 54.680 54.680 52.817 1.863 RESID 21 (A): CB 19.410 19.410 20.077 -0.667 RESID 22 (I): N 109.751 109.751 117.045 -7.294 RESID 22 (I): HA 5.175 5.175 4.518 0.657 RESID 22 (I): C 175.636 175.636 177.126 -1.490 RESID 22 (I): CA 60.231 60.231 60.846 -0.615 RESID 22 (I): CB 38.445 38.445 37.291 1.154 RESID 23 (T): N 118.763 118.763 119.268 -0.505 RESID 23 (T): HA 3.375 3.375 3.792 -0.417 RESID 23 (T): C 175.159 175.159 176.529 -1.370 RESID 23 (T): CA 68.267 68.267 66.845 1.422 RESID 23 (T): CB 69.564 69.564 68.463 1.101 RESID 24 (K): N 118.723 118.723 119.090 -0.367 RESID 24 (K): HA 3.663 3.663 4.014 -0.351 RESID 24 (K): C 178.421 178.421 179.213 -0.792 RESID 24 (K): CA 61.054 61.054 59.075 1.979 RESID 24 (K): CB 31.781 31.781 31.660 0.121 RESID 25 (Q): N 118.276 118.276 118.812 -0.536 RESID 25 (Q): HA 4.043 4.043 4.136 -0.093 RESID 25 (Q): C 179.248 179.248 178.725 0.523 RESID 25 (Q): CA 59.680 59.680 58.984 0.696 RESID 25 (Q): CB 28.245 28.245 28.401 -0.156 RESID 26 (I): N 122.000 122.000 119.979 2.021 RESID 26 (I): HA 3.769 3.769 3.575 0.194 RESID 26 (I): C 177.797 177.797 177.269 0.528 RESID 26 (I): CA 62.178 62.178 63.241 -1.063 RESID 26 (I): CB 35.591 35.591 38.043 -2.452 RESID 27 (L): N 119.685 119.685 121.686 -2.001 RESID 27 (L): HA 3.918 3.918 3.937 -0.019 RESID 27 (L): C 178.173 178.173 178.081 0.092 RESID 27 (L): CA 58.307 58.307 58.224 0.083 RESID 27 (L): CB 41.087 41.087 41.732 -0.645 RESID 28 (A): N 118.927 118.927 120.519 -1.592 RESID 28 (A): HA 3.862 3.862 4.047 -0.185 RESID 28 (A): C 179.693 179.693 178.497 1.196 RESID 28 (A): CA 54.902 54.902 54.748 0.154 RESID 28 (A): CB 18.116 18.116 18.221 -0.105 RESID 29 (Y): N 119.687 119.687 118.058 1.629 RESID 29 (Y): HA 3.922 3.922 4.282 -0.360 RESID 29 (Y): C 178.234 178.234 177.000 1.234 RESID 29 (Y): CA 61.136 61.136 61.150 -0.014 RESID 29 (Y): CB 38.376 38.376 39.874 -1.498 RESID 30 (F): N 115.353 115.353 117.059 -1.706 RESID 30 (F): HA 3.929 3.929 4.527 -0.598 RESID 30 (F): C 180.031 180.031 176.859 3.172 RESID 30 (F): CA 61.815 61.815 59.388 2.427 RESID 30 (F): CB 37.951 37.951 39.275 -1.324 RESID 31 (A): N 125.929 125.929 121.585 4.344 RESID 31 (A): HA 4.462 4.462 4.072 0.390 RESID 31 (A): C 178.235 178.235 178.448 -0.213 RESID 31 (A): CA 53.794 53.794 53.524 0.270 RESID 31 (A): CB 17.482 17.482 17.878 -0.396 RESID 32 (Q): N 113.541 113.541 118.428 -4.887 RESID 32 (Q): HA 3.956 3.956 3.856 0.100 RESID 32 (Q): C 177.465 177.465 177.775 -0.310 RESID 32 (Q): CA 56.959 56.959 58.481 -1.522 RESID 32 (Q): CB 29.085 29.085 28.580 0.505 RESID 33 (F): N 114.638 114.638 115.076 -0.438 RESID 33 (F): HA 4.650 4.650 4.925 -0.275 RESID 33 (F): C 175.848 175.848 176.147 -0.299 RESID 33 (F): CA 57.066 57.066 58.411 -1.345 RESID 33 (F): CB 37.930 37.930 41.225 -3.295 RESID 34 (G): N 106.452 106.452 107.917 -1.465 RESID 34 (G): C 170.428 170.428 173.166 -2.738 RESID 34 (G): CA 44.564 44.564 44.775 -0.211 RESID 35 (E): N 118.228 118.228 118.650 -0.422 RESID 35 (E): HA 4.166 4.166 3.922 0.244 RESID 35 (E): C 175.939 175.939 174.754 1.185 RESID 35 (E): CA 57.385 57.385 56.892 0.493 RESID 35 (E): CB 30.115 30.115 29.869 0.246 RESID 36 (I): HA 4.564 4.564 4.120 0.444 RESID 36 (I): C 176.530 176.530 173.602 2.928 RESID 36 (I): CA 59.847 59.847 62.225 -2.378 RESID 36 (I): CB 41.594 41.594 39.839 1.755 RESID 37 (L): N 125.464 125.464 116.348 9.116 RESID 37 (L): HA 4.089 4.089 4.450 -0.361 RESID 37 (L): C 178.470 178.470 176.325 2.145 RESID 37 (L): CA 57.114 57.114 53.966 3.148 RESID 37 (L): CB 42.176 42.176 44.992 -2.816 RESID 38 (E): N 120.405 120.405 118.874 1.531 RESID 38 (E): HA 4.179 4.179 4.030 0.149 RESID 38 (E): C 175.620 175.620 176.301 -0.681 RESID 38 (E): CA 58.630 58.630 57.738 0.892 RESID 38 (E): CB 29.551 29.551 30.543 -0.992 RESID 39 (D): N 117.746 117.746 120.022 -2.276 RESID 39 (D): HA 4.502 4.502 4.541 -0.039 RESID 39 (D): C 176.811 176.811 175.127 1.684 RESID 39 (D): CA 53.870 53.870 55.139 -1.269 RESID 39 (D): CB 40.381 40.381 41.072 -0.691 RESID 40 (L): N 127.180 127.180 128.130 -0.950 RESID 40 (L): HA 4.310 4.310 4.671 -0.361 RESID 40 (L): C 177.950 177.950 174.663 3.287 RESID 40 (L): CA 55.104 55.104 53.903 1.201 RESID 40 (L): CB 41.706 41.706 43.354 -1.648 RESID 41 (E): N 120.599 120.599 123.292 -2.693 RESID 41 (E): HA 3.930 3.930 4.565 -0.635 RESID 41 (E): C 178.353 178.353 175.080 3.273 RESID 41 (E): CA 59.238 59.238 55.681 3.557 RESID 41 (E): CB 29.391 29.391 31.766 -2.375 RESID 42 (S): N 114.356 114.356 116.472 -2.116 RESID 42 (S): HA 4.209 4.209 4.287 -0.078 RESID 42 (S): C 175.221 175.221 173.558 1.663 RESID 42 (S): CA 60.331 60.331 59.474 0.858 RESID 42 (S): CB 62.849 62.849 62.894 -0.045 RESID 43 (E): N 119.711 119.711 121.364 -1.653 RESID 43 (E): HA 4.286 4.286 4.429 -0.143 RESID 43 (E): C 176.893 176.893 175.795 1.098 RESID 43 (E): CA 57.593 57.593 56.708 0.885 RESID 43 (E): CB 30.441 30.441 30.160 0.281 RESID 44 (L): N 117.788 117.788 122.074 -4.286 RESID 44 (L): HA 4.354 4.354 4.579 -0.225 RESID 44 (L): C 177.944 177.944 177.387 0.557 RESID 44 (L): CA 54.941 54.941 54.358 0.583 RESID 44 (L): CB 42.375 42.375 43.374 -0.999 RESID 45 (G): N 108.349 108.349 110.474 -2.125 RESID 45 (G): C 173.791 173.791 174.337 -0.546 RESID 45 (G): CA 45.637 45.637 45.280 0.357 RESID 46 (D): N 119.869 119.869 118.746 1.123 RESID 46 (D): HA 4.689 4.689 4.785 -0.096 RESID 46 (D): C 176.628 176.628 176.159 0.469 RESID 46 (D): CA 54.021 54.021 52.697 1.325 RESID 46 (D): CB 41.096 41.096 41.903 -0.807 RESID 47 (T): N 113.962 113.962 114.036 -0.074 RESID 47 (T): HA 4.258 4.258 3.993 0.265 RESID 47 (T): C 175.277 175.277 175.097 0.180 RESID 47 (T): CA 62.715 62.715 63.977 -1.262 RESID 47 (T): CB 69.504 69.504 68.268 1.236 RESID 48 (E): N 121.748 121.748 120.220 1.528 RESID 48 (E): HA 4.235 4.235 4.159 0.076 RESID 48 (E): C 177.221 177.221 178.377 -1.156 RESID 48 (E): CA 57.505 57.505 59.201 -1.696 RESID 48 (E): CB 29.718 29.718 29.338 0.380 RESID 49 (T): N 113.781 113.781 111.941 1.840 RESID 49 (T): HA 4.160 4.160 4.345 -0.185 RESID 49 (T): C 174.979 174.979 175.107 -0.128 RESID 49 (T): CA 62.989 62.989 63.110 -0.121 RESID 49 (T): CB 69.198 69.198 68.366 0.832 RESID 50 (M): N 121.133 121.133 117.833 3.300 RESID 50 (M): HA 4.295 4.295 4.610 -0.315 RESID 50 (M): C 175.846 175.846 175.846 0.000 RESID 50 (M): CA 55.981 55.981 53.644 2.337 RESID 50 (M): CB 32.549 32.549 32.603 -0.054 RESID 51 (R): N 120.641 120.641 122.292 -1.651 RESID 51 (R): HA 4.338 4.338 4.444 -0.106 RESID 51 (R): C 176.213 176.213 175.967 0.246 RESID 51 (R): CA 55.879 55.879 56.613 -0.734 RESID 51 (R): CB 30.606 30.606 29.046 1.560 RESID 52 (T): N 116.663 116.663 117.633 -0.970 RESID 52 (T): HA 4.564 4.564 4.089 0.475 RESID 52 (T): C 172.814 172.814 172.290 0.524 RESID 52 (T): CA 59.828 59.828 62.137 -2.309 RESID 52 (T): CB 69.498 69.498 68.265 1.233 RESID 53 (P): HA 4.340 4.340 4.023 0.317 RESID 53 (P): C 177.518 177.518 177.212 0.306 RESID 53 (P): CA 63.990 63.990 63.531 0.459 RESID 53 (P): CB 31.917 31.917 31.285 0.632 RESID 54 (G): N 108.804 108.804 112.693 -3.889 RESID 54 (G): C 174.121 174.121 172.736 1.385 RESID 54 (G): CA 45.369 45.369 44.881 0.488 RESID 55 (Y): N 119.872 119.872 122.749 -2.877 RESID 55 (Y): HA 4.360 4.360 4.723 -0.363 RESID 55 (Y): C 175.550 175.550 174.670 0.880 RESID 55 (Y): CA 58.508 58.508 56.524 1.984 RESID 55 (Y): CB 38.907 38.907 39.117 -0.210 RESID 56 (F): N 121.248 121.248 122.812 -1.564 RESID 56 (F): HA 4.429 4.429 4.605 -0.176 RESID 56 (F): C 175.354 175.354 177.185 -1.831 RESID 56 (F): CA 58.138 58.138 57.717 0.421 RESID 56 (F): CB 39.513 39.513 39.664 -0.151 RESID 57 (F): N 121.226 121.226 121.514 -0.288 RESID 57 (F): HA 4.473 4.473 4.659 -0.186 RESID 57 (F): C 175.182 175.182 174.971 0.211 RESID 57 (F): CA 57.826 57.826 57.408 0.418 RESID 57 (F): CB 39.529 39.529 39.333 0.196 RESID 58 (Q): N 121.160 121.160 122.560 -1.400 RESID 58 (Q): HA 4.232 4.232 4.476 -0.244 RESID 58 (Q): C 175.287 175.287 175.537 -0.250 RESID 58 (Q): CA 55.406 55.406 54.720 0.686 RESID 58 (Q): CB 29.477 29.477 30.543 -1.066 RESID 59 (Q): N 120.923 120.923 125.346 -4.423 RESID 59 (Q): HA 4.286 4.286 4.415 -0.129 RESID 59 (Q): C 175.318 175.318 174.899 0.419 RESID 59 (Q): CA 55.297 55.297 56.105 -0.808 RESID 59 (Q): CB 29.419 29.419 27.938 1.481 RESID 60 (A): N 126.737 126.737 125.830 0.907 RESID 60 (A): HA 4.536 4.536 4.789 -0.253 RESID 60 (A): C 175.924 175.924 175.683 0.241 RESID 60 (A): CA 50.682 50.682 50.072 0.610 RESID 60 (A): CB 18.173 18.173 20.851 -2.678 RESID 61 (P): HA 4.404 4.404 4.385 0.019 RESID 61 (P): C 176.902 176.902 176.648 0.254 RESID 61 (P): CA 63.549 63.549 64.190 -0.641 RESID 61 (P): CB 31.981 31.981 32.155 -0.174 RESID 62 (N): N 116.490 116.490 115.544 0.946 RESID 62 (N): HA 4.600 4.600 4.788 -0.188 RESID 62 (N): C 174.942 174.942 175.165 -0.223 RESID 62 (N): CA 53.299 53.299 53.386 -0.087 RESID 62 (N): CB 38.021 38.021 38.503 -0.482 RESID 63 (R): N 120.117 120.117 119.726 0.391 RESID 63 (R): HA 4.361 4.361 4.709 -0.348 RESID 63 (R): C 175.853 175.853 174.753 1.100 RESID 63 (R): CA 55.555 55.555 54.513 1.042 RESID 63 (R): CB 31.085 31.085 33.330 -2.245 RESID 64 (R): N 123.061 123.061 120.060 3.001 RESID 64 (R): HA 4.300 4.300 4.671 -0.371 RESID 64 (R): C 175.995 175.995 177.020 -1.025 RESID 64 (R): CA 56.003 56.003 55.477 0.526 RESID 64 (R): CB 30.480 30.480 31.484 -1.004 RESID 65 (R): N 123.698 123.698 120.877 2.821 RESID 65 (R): HA 4.576 4.576 4.163 0.413 RESID 65 (R): C 176.085 176.085 176.161 -0.076 RESID 65 (R): CA 55.448 55.448 58.231 -2.783 RESID 65 (R): CB 31.155 31.155 30.531 0.624 RESID 66 (I): N 120.928 120.928 117.462 3.466 RESID 66 (I): HA 4.435 4.435 4.175 0.260 RESID 66 (I): C 175.488 175.488 174.960 0.528 RESID 66 (I): CA 60.214 60.214 60.075 0.139 RESID 66 (I): CB 40.154 40.154 40.257 -0.103 RESID 67 (S): N 119.534 119.534 122.590 -3.056 RESID 67 (S): HA 4.431 4.431 4.286 0.145 RESID 67 (S): C 174.034 174.034 175.145 -1.111 RESID 67 (S): CA 58.599 58.599 60.703 -2.104 RESID 67 (S): CB 63.499 63.499 63.625 -0.126 RESID 68 (R): N 124.936 124.936 120.869 4.067 RESID 68 (R): HA 4.575 4.575 4.283 0.292 RESID 68 (R): C 175.967 175.967 175.610 0.357 RESID 68 (R): CA 55.454 55.454 55.545 -0.091 RESID 68 (R): CB 32.473 32.473 31.531 0.942 RESID 69 (E): N 136.462 136.462 122.408 14.054 RESID 69 (E): HA 4.505 4.505 4.330 0.175 RESID 69 (E): C 174.852 174.852 175.248 -0.396 RESID 69 (E): CA 56.194 56.194 56.443 -0.249 RESID 69 (E): CB 29.801 29.801 30.389 -0.588 RESID 70 (H): N 120.728 120.728 117.961 2.767 RESID 70 (H): HA 3.736 3.736 4.614 -0.878 RESID 70 (H): C 171.455 171.455 173.078 -1.623 RESID 70 (H): CA 54.574 54.574 53.761 0.813 RESID 70 (H): CB 31.116 31.116 32.204 -1.088 RESID 71 (G): N 108.698 108.698 108.490 0.208 RESID 71 (G): C 174.611 174.611 173.731 0.880 RESID 71 (G): CA 43.064 43.064 43.657 -0.593 RESID 72 (R): N 123.350 123.350 118.505 4.845 RESID 72 (R): HA 4.195 4.195 4.373 -0.178 RESID 72 (R): C 178.495 178.495 176.570 1.925 RESID 72 (R): CA 60.196 60.196 57.590 2.606 RESID 72 (R): CB 30.822 30.822 31.217 -0.395 RESID 73 (T): N 103.467 103.467 110.822 -7.355 RESID 73 (T): HA 4.196 4.196 4.722 -0.526 RESID 73 (T): C 171.300 171.300 172.887 -1.587 RESID 73 (T): CA 59.336 59.336 62.422 -3.086 RESID 73 (T): CB 69.837 69.837 69.555 0.282 RESID 74 (W): N 112.582 112.582 119.513 -6.931 RESID 74 (W): HA 5.707 5.707 5.604 0.103 RESID 74 (W): C 176.667 176.667 174.016 2.651 RESID 74 (W): CA 54.882 54.882 54.707 0.175 RESID 74 (W): CB 32.860 32.860 32.359 0.501 RESID 75 (T): N 114.629 114.629 118.924 -4.295 RESID 75 (T): HA 4.594 4.594 4.728 -0.134 RESID 75 (T): C 170.237 170.237 173.379 -3.142 RESID 75 (T): CA 61.354 61.354 61.486 -0.132 RESID 75 (T): CB 69.887 69.887 72.125 -2.238 RESID 76 (K): N 130.596 130.596 129.043 1.553 RESID 76 (K): HA 5.722 5.722 5.067 0.655 RESID 76 (K): C 177.934 177.934 175.702 2.232 RESID 76 (K): CA 56.040 56.040 55.865 0.175 RESID 76 (K): CB 35.170 35.170 33.807 1.363 RESID 77 (L): N 128.006 128.006 127.958 0.048 RESID 77 (L): HA 4.287 4.287 4.787 -0.500 RESID 77 (L): C 174.557 174.557 175.528 -0.971 RESID 77 (L): CA 55.298 55.298 53.669 1.629 RESID 77 (L): CB 46.100 46.100 45.587 0.513 RESID 78 (T): N 123.666 123.666 119.684 3.982 RESID 78 (T): HA 4.435 4.435 4.864 -0.429 RESID 78 (T): C 174.067 174.067 174.168 -0.101 RESID 78 (T): CA 62.500 62.500 61.723 0.777 RESID 78 (T): CB 67.902 67.902 69.296 -1.394 RESID 79 (Y): N 125.290 125.290 125.835 -0.545 RESID 79 (Y): HA 4.952 4.952 4.312 0.640 RESID 79 (Y): C 176.523 176.523 177.672 -1.149 RESID 79 (Y): CA 59.379 59.379 60.608 -1.229 RESID 79 (Y): CB 39.819 39.819 38.657 1.162 RESID 80 (A): N 121.971 121.971 120.549 1.422 RESID 80 (A): HA 4.060 4.060 3.913 0.146 RESID 80 (A): C 177.255 177.255 177.050 0.205 RESID 80 (A): CA 53.930 53.930 53.514 0.416 RESID 80 (A): CB 19.186 19.186 17.180 2.006 RESID 81 (N): N 112.786 112.786 117.747 -4.961 RESID 81 (N): HA 5.097 5.097 4.953 0.144 RESID 81 (N): C 175.438 175.438 175.548 -0.110 RESID 81 (N): CA 51.488 51.488 52.491 -1.003 RESID 81 (N): CB 41.430 41.430 40.110 1.320 RESID 82 (H): N 123.560 123.560 123.855 -0.295 RESID 82 (H): HA 4.287 4.287 4.592 -0.305 RESID 82 (H): C 176.494 176.494 177.256 -0.762 RESID 82 (H): CA 59.091 59.091 60.262 -1.171 RESID 82 (H): CB 28.563 28.563 29.957 -1.394 RESID 83 (S): N 114.623 114.623 113.533 1.090 RESID 83 (S): HA 4.095 4.095 4.139 -0.044 RESID 83 (S): C 177.619 177.619 176.362 1.257 RESID 83 (S): CA 61.637 61.637 61.674 -0.037 RESID 83 (S): CB 61.644 61.644 63.019 -1.375 RESID 84 (S): N 120.863 120.863 116.431 4.432 RESID 84 (S): HA 3.935 3.935 3.644 0.291 RESID 84 (S): C 173.466 173.466 175.493 -2.027 RESID 84 (S): CA 62.250 62.250 59.776 2.474 RESID 84 (S): CB 62.700 62.700 61.856 0.844 RESID 85 (Y): N 122.263 122.263 124.266 -2.003 RESID 85 (Y): HA 3.769 3.769 3.987 -0.218 RESID 85 (Y): C 175.010 175.010 177.754 -2.744 RESID 85 (Y): CA 60.673 60.673 61.328 -0.655 RESID 85 (Y): CB 37.625 37.625 38.338 -0.713 RESID 86 (L): N 117.366 117.366 119.191 -1.825 RESID 86 (L): HA 3.537 3.537 3.860 -0.323 RESID 86 (L): C 179.942 179.942 178.727 1.215 RESID 86 (L): CA 57.269 57.269 56.695 0.574 RESID 86 (L): CB 41.694 41.694 41.720 -0.026 RESID 87 (R): N 118.578 118.578 118.152 0.426 RESID 87 (R): HA 3.848 3.848 4.094 -0.246 RESID 87 (R): C 178.784 178.784 177.831 0.953 RESID 87 (R): CA 57.441 57.441 58.325 -0.884 RESID 87 (R): CB 28.941 28.941 29.713 -0.772 RESID 88 (A): N 123.868 123.868 121.001 2.867 RESID 88 (A): HA 3.543 3.543 4.274 -0.731 RESID 88 (A): C 179.517 179.517 177.831 1.686 RESID 88 (A): CA 55.414 55.414 53.363 2.051 RESID 88 (A): CB 18.142 18.142 18.500 -0.358 RESID 89 (L): N 114.573 114.573 116.831 -2.258 RESID 89 (L): HA 3.924 3.924 4.180 -0.256 RESID 89 (L): C 180.088 180.088 177.128 2.960 RESID 89 (L): CA 57.417 57.417 54.762 2.655 RESID 89 (L): CB 41.886 41.886 40.708 1.178 RESID 90 (R): N 116.735 116.735 119.541 -2.806 RESID 90 (R): HA 4.132 4.132 4.185 -0.053 RESID 90 (R): C 177.429 177.429 175.852 1.577 RESID 90 (R): CA 57.799 57.799 56.208 1.591 RESID 90 (R): CB 29.834 29.834 28.068 1.766 RESID 91 (E): N 115.787 115.787 123.779 -7.992 RESID 91 (E): HA 4.147 4.147 4.524 -0.377 RESID 91 (E): C 176.303 176.303 174.811 1.492 RESID 91 (E): CA 55.336 55.336 56.535 -1.199 RESID 91 (E): CB 29.705 29.705 30.222 -0.517 RESID 92 (H): N 118.997 118.997 124.449 -5.452 RESID 92 (H): HA 4.271 4.271 4.834 -0.563 RESID 92 (H): C 176.823 176.823 175.485 1.338 RESID 92 (H): CA 59.453 59.453 55.647 3.806 RESID 92 (H): CB 30.812 30.812 30.287 0.525 RESID 93 (G): N 116.944 116.944 109.384 7.560 RESID 93 (G): C 174.512 174.512 174.429 0.083 RESID 93 (G): CA 44.976 44.976 45.071 -0.095 RESID 94 (T): N 117.838 117.838 119.131 -1.293 RESID 94 (T): HA 4.059 4.059 4.388 -0.329 RESID 94 (T): C 172.656 172.656 174.037 -1.381 RESID 94 (T): CA 63.330 63.330 62.018 1.312 RESID 94 (T): CB 69.936 69.936 68.454 1.482 RESID 95 (I): N 124.155 124.155 127.401 -3.246 RESID 95 (I): HA 4.388 4.388 4.187 0.201 RESID 95 (I): C 175.534 175.534 174.813 0.721 RESID 95 (I): CA 59.777 59.777 60.710 -0.933 RESID 95 (I): CB 35.990 35.990 37.013 -1.023 RESID 96 (Y): N 130.370 130.370 129.010 1.360 RESID 96 (Y): HA 4.563 4.563 4.732 -0.169 RESID 96 (Y): C 174.539 174.539 175.854 -1.315 RESID 96 (Y): CA 57.456 57.456 57.857 -0.401 RESID 96 (Y): CB 41.727 41.727 41.246 0.481 RESID 97 (C): N 123.936 123.936 126.683 -2.747 RESID 97 (C): HA 3.658 3.658 3.945 -0.287 RESID 97 (C): C 175.798 175.798 175.285 0.513 RESID 97 (C): CA 60.821 60.821 60.315 0.506 RESID 97 (C): CB 25.479 25.479 26.380 -0.901 RESID 98 (G): N 103.268 103.268 106.062 -2.794 RESID 98 (G): C 173.270 173.270 172.974 0.296 RESID 98 (G): CA 45.312 45.312 44.789 0.523 RESID 99 (A): N 123.511 123.511 123.460 0.051 RESID 99 (A): HA 4.695 4.695 4.757 -0.062 RESID 99 (A): C 175.215 175.215 175.573 -0.358 RESID 99 (A): CA 50.778 50.778 50.894 -0.116 RESID 99 (A): CB 21.755 21.755 21.695 0.060 RESID 100 (A): N 124.957 124.957 124.463 0.494 RESID 100 (A): HA 4.633 4.633 5.567 -0.934 RESID 100 (A): C 177.477 177.477 177.497 -0.020 RESID 100 (A): CA 51.523 51.523 50.547 0.976 RESID 100 (A): CB 18.169 18.169 19.759 -1.590 RESID 101 (I): N 121.598 121.598 118.191 3.407 RESID 101 (I): HA 4.455 4.455 4.935 -0.480 RESID 101 (I): C 175.956 175.956 175.357 0.599 RESID 101 (I): CA 59.964 59.964 59.458 0.506 RESID 101 (I): CB 39.835 39.835 38.807 1.028 RESID 102 (G): N 113.717 113.717 114.844 -1.127 RESID 102 (G): C 172.857 172.857 171.756 1.101 RESID 102 (G): CA 42.444 42.444 43.506 -1.062 RESID 103 (C): HA 5.534 5.534 5.467 0.067 RESID 103 (C): C 172.624 172.624 173.754 -1.130 RESID 103 (C): CA 58.703 58.703 56.529 2.175 RESID 103 (C): CB 27.343 27.343 29.704 -2.361 RESID 104 (V): N 118.519 118.519 122.117 -3.598 RESID 104 (V): HA 4.905 4.905 4.836 0.069 RESID 104 (V): C 172.705 172.705 173.339 -0.634 RESID 104 (V): CA 57.413 57.413 58.038 -0.625 RESID 104 (V): CB 33.103 33.103 34.046 -0.943 RESID 105 (P): HA 4.615 4.615 4.499 0.116 RESID 105 (P): C 176.557 176.557 175.983 0.574 RESID 105 (P): CA 63.554 63.554 62.967 0.587 RESID 105 (P): CB 32.666 32.666 32.208 0.459 RESID 106 (Y): N 121.923 121.923 124.321 -2.398 RESID 106 (Y): HA 3.830 3.830 4.257 -0.427 RESID 106 (Y): C 174.643 174.643 175.167 -0.524 RESID 106 (Y): CA 61.018 61.018 60.034 0.984 RESID 106 (Y): CB 39.387 39.387 38.519 0.868 RESID 107 (K): N 124.087 124.087 128.848 -4.761 RESID 107 (K): HA 4.181 4.181 4.480 -0.299 RESID 107 (K): C 176.443 176.443 176.234 0.209 RESID 107 (K): CA 54.777 54.777 54.215 0.562 RESID 107 (K): CB 35.925 35.925 33.400 2.525 RESID 108 (H): N 124.171 124.171 126.461 -2.290 RESID 108 (H): HA 3.960 3.960 4.053 -0.093 RESID 108 (H): C 176.998 176.998 176.634 0.364 RESID 108 (H): CA 59.599 59.599 60.752 -1.153 RESID 108 (H): CB 28.548 28.548 30.527 -1.979 RESID 109 (E): N 118.941 118.941 119.727 -0.786 RESID 109 (E): HA 3.913 3.913 3.941 -0.028 RESID 109 (E): C 177.738 177.738 178.868 -1.130 RESID 109 (E): CA 59.337 59.337 59.064 0.273 RESID 109 (E): CB 28.719 28.719 29.095 -0.376 RESID 110 (L): N 118.555 118.555 120.790 -2.235 RESID 110 (L): HA 4.001 4.001 3.827 0.174 RESID 110 (L): C 177.872 177.872 178.133 -0.261 RESID 110 (L): CA 56.373 56.373 57.477 -1.104 RESID 110 (L): CB 41.955 41.955 41.381 0.574 RESID 111 (I): N 117.129 117.129 118.621 -1.492 RESID 111 (I): HA 2.970 2.970 3.082 -0.112 RESID 111 (I): C 178.773 178.773 177.993 0.780 RESID 111 (I): CA 62.738 62.738 63.618 -0.880 RESID 111 (I): CB 35.418 35.418 36.042 -0.625 RESID 112 (S): N 116.165 116.165 116.635 -0.470 RESID 112 (S): HA 4.000 4.000 3.839 0.161 RESID 112 (S): C 176.313 176.313 176.573 -0.260 RESID 112 (S): CA 61.433 61.433 62.007 -0.574 RESID 112 (S): CB 62.188 62.188 62.610 -0.422 RESID 113 (E): N 120.732 120.732 121.481 -0.749 RESID 113 (E): HA 3.986 3.986 3.930 0.056 RESID 113 (E): C 178.799 178.799 178.992 -0.193 RESID 113 (E): CA 58.521 58.521 58.980 -0.459 RESID 113 (E): CB 29.382 29.382 29.372 0.010 RESID 114 (L): N 119.452 119.452 118.702 0.750 RESID 114 (L): HA 3.723 3.723 3.745 -0.022 RESID 114 (L): C 179.184 179.184 179.678 -0.494 RESID 114 (L): CA 56.684 56.684 57.256 -0.572 RESID 114 (L): CB 39.987 39.987 40.852 -0.865 RESID 115 (S): N 112.708 112.708 115.370 -2.662 RESID 115 (S): HA 4.615 4.615 4.369 0.246 RESID 115 (S): C 174.994 174.994 176.574 -1.580 RESID 115 (S): CA 59.706 59.706 61.461 -1.755 RESID 115 (S): CB 63.512 63.512 63.264 0.248 RESID 116 (R): N 121.600 121.600 118.607 2.993 RESID 116 (R): HA 4.241 4.241 3.913 0.328 RESID 116 (R): C 176.893 176.893 177.611 -0.718 RESID 116 (R): CA 57.022 57.022 58.112 -1.090 RESID 116 (R): CB 30.163 30.163 29.298 0.865 RESID 117 (E): N 120.450 120.450 119.959 0.491 RESID 117 (E): HA 4.240 4.240 3.883 0.357 RESID 117 (E): C 177.260 177.260 177.193 0.067 RESID 117 (E): CA 57.042 57.042 57.749 -0.707 RESID 117 (E): CB 29.763 29.763 29.006 0.757 RESID 118 (G): N 108.905 108.905 104.774 4.131 RESID 118 (G): C 174.225 174.225 174.830 -0.605 RESID 118 (G): CA 45.383 45.383 45.383 0.000 RESID 119 (H): N 117.625 117.625 115.755 1.870 RESID 119 (H): HA 4.659 4.659 4.171 0.488 RESID 119 (H): C 174.439 174.439 175.243 -0.804 RESID 119 (H): CA 55.413 55.413 57.336 -1.923 RESID 119 (H): CB 28.904 28.904 26.821 2.083 RESID 120 (H): N 119.015 119.015 115.836 3.179 RESID 120 (H): HA 4.672 4.672 4.618 0.054 RESID 120 (H): C 174.259 174.259 175.200 -0.941 RESID 120 (H): CA 55.321 55.321 54.976 0.345 RESID 120 (H): CB 29.098 29.098 30.542 -1.444 RESID 121 (H): N 119.872 119.872 118.078 1.794 RESID 121 (H): HA 4.680 4.680 4.065 0.615 RESID 121 (H): C 174.245 174.245 174.130 0.115 RESID 121 (H): CA 55.389 55.389 55.913 -0.525 RESID 121 (H): CB 29.259 29.259 29.905 -0.646 RESID 122 (H): N 120.597 120.597 124.151 -3.554 RESID 122 (H): HA 4.687 4.687 4.431 0.256 RESID 122 (H): C 174.101 174.101 176.439 -2.338 RESID 122 (H): CA 55.386 55.386 57.675 -2.289 RESID 122 (H): CB 29.349 29.349 30.465 -1.116 RESID 123 (H): N 120.680 120.680 116.058 4.622 RESID 123 (H): HA 4.656 4.656 4.274 0.382 RESID 123 (H): C 173.591 173.591 174.939 -1.348 RESID 123 (H): CA 55.563 55.563 58.516 -2.953 RESID 123 (H): CB 29.456 29.456 29.130 0.326 N HA C CA CB H RESID 3 (L): 5.185 0.412 0.491 -0.190 1.002 ----- RESID 4 (G): 3.484 ----- -0.794 0.200 ----- ----- RESID 5 (S): -0.436 0.230 0.066 -0.811 0.233 ----- RESID 6 (E): 4.530 0.199 0.425 0.256 1.442 ----- RESID 7 (S): 0.225 0.244 0.465 -1.203 -0.043 ----- RESID 8 (E): 2.506 0.288 0.718 0.214 1.241 ----- RESID 9 (T): -3.378 0.067 -0.505 -0.082 0.559 ----- RESID 10 (G): 0.863 ----- -0.479 0.902 ----- ----- RESID 11 (N): -5.736 -0.313 -0.020 -0.056 0.870 ----- RESID 12 (A): -1.098 0.815 0.661 -0.857 1.474 ----- RESID 13 (V): -2.028 0.501 1.394 -0.780 -0.352 ----- RESID 14 (V): -1.509 0.448 -0.160 0.591 0.968 ----- RESID 15 (V): 0.731 0.574 1.216 -0.423 0.520 ----- RESID 16 (F): 2.004 0.582 -0.038 0.892 0.181 ----- RESID 17 (G): -0.895 ----- 0.531 -0.386 ----- ----- RESID 18 (Y): -2.875 -0.142 0.712 -2.732 0.010 ----- RESID 19 (R): -0.942 -0.262 1.537 0.618 -2.719 ----- RESID 20 (E): 3.227 -0.162 5.234 2.407 2.067 ----- RESID 21 (A): -7.783 -0.005 1.542 1.863 -0.667 ----- RESID 22 (I): -7.294 0.657 -1.490 -0.615 1.154 ----- RESID 23 (T): -0.505 -0.417 -1.370 1.422 1.101 ----- RESID 24 (K): -0.367 -0.351 -0.792 1.979 0.121 ----- RESID 25 (Q): -0.536 -0.093 0.523 0.696 -0.156 ----- RESID 26 (I): 2.021 0.194 0.528 -1.063 -2.452 ----- RESID 27 (L): -2.001 -0.019 0.092 0.083 -0.645 ----- RESID 28 (A): -1.592 -0.185 1.196 0.154 -0.105 ----- RESID 29 (Y): 1.629 -0.360 1.234 -0.014 -1.498 ----- RESID 30 (F): -1.706 -0.598 3.172 2.427 -1.324 ----- RESID 31 (A): 4.344 0.390 -0.213 0.270 -0.396 ----- RESID 32 (Q): -4.887 0.100 -0.310 -1.522 0.505 ----- RESID 33 (F): -0.438 -0.275 -0.299 -1.345 -3.295 ----- RESID 34 (G): -1.465 ----- -2.738 -0.211 ----- ----- RESID 35 (E): -0.422 0.244 1.185 0.493 0.246 ----- RESID 36 (I): ----- 0.444 2.928 -2.378 1.755 ----- RESID 37 (L): 9.116 -0.361 2.145 3.148 -2.816 ----- RESID 38 (E): 1.531 0.149 -0.681 0.892 -0.992 ----- RESID 39 (D): -2.276 -0.039 1.684 -1.269 -0.691 ----- RESID 40 (L): -0.950 -0.361 3.287 1.201 -1.648 ----- RESID 41 (E): -2.693 -0.635 3.273 3.557 -2.375 ----- RESID 42 (S): -2.116 -0.078 1.663 0.858 -0.045 ----- RESID 43 (E): -1.653 -0.143 1.098 0.885 0.281 ----- RESID 44 (L): -4.286 -0.225 0.557 0.583 -0.999 ----- RESID 45 (G): -2.125 ----- -0.546 0.357 ----- ----- RESID 46 (D): 1.123 -0.096 0.469 1.325 -0.807 ----- RESID 47 (T): -0.074 0.265 0.180 -1.262 1.236 ----- RESID 48 (E): 1.528 0.076 -1.156 -1.696 0.380 ----- RESID 49 (T): 1.840 -0.185 -0.128 -0.121 0.832 ----- RESID 50 (M): 3.300 -0.315 0.000 2.337 -0.054 ----- RESID 51 (R): -1.651 -0.106 0.246 -0.734 1.560 ----- RESID 52 (T): -0.970 0.475 0.524 -2.309 1.233 ----- RESID 53 (P): ----- 0.317 0.306 0.459 0.632 ----- RESID 54 (G): -3.889 ----- 1.385 0.488 ----- ----- RESID 55 (Y): -2.877 -0.363 0.880 1.984 -0.210 ----- RESID 56 (F): -1.564 -0.176 -1.831 0.421 -0.151 ----- RESID 57 (F): -0.288 -0.186 0.211 0.418 0.196 ----- RESID 58 (Q): -1.400 -0.244 -0.250 0.686 -1.066 ----- RESID 59 (Q): -4.423 -0.129 0.419 -0.808 1.481 ----- RESID 60 (A): 0.907 -0.253 0.241 0.610 -2.678 ----- RESID 61 (P): ----- 0.019 0.254 -0.641 -0.174 ----- RESID 62 (N): 0.946 -0.188 -0.223 -0.087 -0.482 ----- RESID 63 (R): 0.391 -0.348 1.100 1.042 -2.245 ----- RESID 64 (R): 3.001 -0.371 -1.025 0.526 -1.004 ----- RESID 65 (R): 2.821 0.413 -0.076 -2.783 0.624 ----- RESID 66 (I): 3.466 0.260 0.528 0.139 -0.103 ----- RESID 67 (S): -3.056 0.145 -1.111 -2.104 -0.126 ----- RESID 68 (R): 4.067 0.292 0.357 -0.091 0.942 ----- RESID 69 (E): 14.054 0.175 -0.396 -0.249 -0.588 ----- RESID 70 (H): 2.767 -0.878 -1.623 0.813 -1.088 ----- RESID 71 (G): 0.208 ----- 0.880 -0.593 ----- ----- RESID 72 (R): 4.845 -0.178 1.925 2.606 -0.395 ----- RESID 73 (T): -7.355 -0.526 -1.587 -3.086 0.282 ----- RESID 74 (W): -6.931 0.103 2.651 0.175 0.501 ----- RESID 75 (T): -4.295 -0.134 -3.142 -0.132 -2.238 ----- RESID 76 (K): 1.553 0.655 2.232 0.175 1.363 ----- RESID 77 (L): 0.048 -0.500 -0.971 1.629 0.513 ----- RESID 78 (T): 3.982 -0.429 -0.101 0.777 -1.394 ----- RESID 79 (Y): -0.545 0.640 -1.149 -1.229 1.162 ----- RESID 80 (A): 1.422 0.146 0.205 0.416 2.006 ----- RESID 81 (N): -4.961 0.144 -0.110 -1.003 1.320 ----- RESID 82 (H): -0.295 -0.305 -0.762 -1.171 -1.394 ----- RESID 83 (S): 1.090 -0.044 1.257 -0.037 -1.375 ----- RESID 84 (S): 4.432 0.291 -2.027 2.474 0.844 ----- RESID 85 (Y): -2.003 -0.218 -2.744 -0.655 -0.713 ----- RESID 86 (L): -1.825 -0.323 1.215 0.574 -0.026 ----- RESID 87 (R): 0.426 -0.246 0.953 -0.884 -0.772 ----- RESID 88 (A): 2.867 -0.731 1.686 2.051 -0.358 ----- RESID 89 (L): -2.258 -0.256 2.960 2.655 1.178 ----- RESID 90 (R): -2.806 -0.053 1.577 1.591 1.766 ----- RESID 91 (E): -7.992 -0.377 1.492 -1.199 -0.517 ----- RESID 92 (H): -5.452 -0.563 1.338 3.806 0.525 ----- RESID 93 (G): 7.560 ----- 0.083 -0.095 ----- ----- RESID 94 (T): -1.293 -0.329 -1.381 1.312 1.482 ----- RESID 95 (I): -3.246 0.201 0.721 -0.933 -1.023 ----- RESID 96 (Y): 1.360 -0.169 -1.315 -0.401 0.481 ----- RESID 97 (C): -2.747 -0.287 0.513 0.506 -0.901 ----- RESID 98 (G): -2.794 ----- 0.296 0.523 ----- ----- RESID 99 (A): 0.051 -0.062 -0.358 -0.116 0.060 ----- RESID 100 (A): 0.494 -0.934 -0.020 0.976 -1.590 ----- RESID 101 (I): 3.407 -0.480 0.599 0.506 1.028 ----- RESID 102 (G): -1.127 ----- 1.101 -1.062 ----- ----- RESID 103 (C): ----- 0.067 -1.130 2.175 -2.361 ----- RESID 104 (V): -3.598 0.069 -0.634 -0.625 -0.943 ----- RESID 105 (P): ----- 0.116 0.574 0.587 0.459 ----- RESID 106 (Y): -2.398 -0.427 -0.524 0.984 0.868 ----- RESID 107 (K): -4.761 -0.299 0.209 0.562 2.525 ----- RESID 108 (H): -2.290 -0.093 0.364 -1.153 -1.979 ----- RESID 109 (E): -0.786 -0.028 -1.130 0.273 -0.376 ----- RESID 110 (L): -2.235 0.174 -0.261 -1.104 0.574 ----- RESID 111 (I): -1.492 -0.112 0.780 -0.880 -0.625 ----- RESID 112 (S): -0.470 0.161 -0.260 -0.574 -0.422 ----- RESID 113 (E): -0.749 0.056 -0.193 -0.459 0.010 ----- RESID 114 (L): 0.750 -0.022 -0.494 -0.572 -0.865 ----- RESID 115 (S): -2.662 0.246 -1.580 -1.755 0.248 ----- RESID 116 (R): 2.993 0.328 -0.718 -1.090 0.865 ----- RESID 117 (E): 0.491 0.357 0.067 -0.707 0.757 ----- RESID 118 (G): 4.131 ----- -0.605 0.000 ----- ----- RESID 119 (H): 1.870 0.488 -0.804 -1.923 2.083 ----- RESID 120 (H): 3.179 0.054 -0.941 0.345 -1.444 ----- RESID 121 (H): 1.794 0.615 0.115 -0.525 -0.646 ----- RESID 122 (H): -3.554 0.256 -2.338 -2.289 -1.116 ----- RESID 123 (H): 4.622 0.382 -1.348 -2.953 0.326 ----- DATA CS_STAT_INFO N RMS: 3.413 ppm Count: 116 Average Difference: 0.275 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 122 Average Difference: -0.016 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 122 Average Difference: -0.186 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 122 Average Difference: -0.051 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 111 Average Difference: 0.078 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.191 -0.024 RESID 2 (S): C 170.960 170.960 174.546 -3.586 RESID 2 (S): CA 57.139 57.139 58.728 -1.589 RESID 2 (S): CB 63.027 63.027 62.641 0.386 RESID 3 (L): N 123.102 123.102 121.225 1.877 RESID 3 (L): HA 4.415 4.415 4.198 0.217 RESID 3 (L): C 177.886 177.886 178.437 -0.551 RESID 3 (L): CA 55.625 55.625 56.779 -1.155 RESID 3 (L): CB 42.334 42.334 41.952 0.382 RESID 4 (G): N 110.546 110.546 105.565 4.981 RESID 4 (G): C 174.473 174.473 173.471 1.002 RESID 4 (G): CA 45.270 45.270 44.596 0.674 RESID 5 (S): N 115.839 115.839 115.624 0.215 RESID 5 (S): HA 4.472 4.472 4.652 -0.180 RESID 5 (S): C 175.085 175.085 176.380 -1.295 RESID 5 (S): CA 58.419 58.419 57.627 0.792 RESID 5 (S): CB 63.648 63.648 64.231 -0.583 RESID 6 (E): N 122.855 122.855 124.740 -1.885 RESID 6 (E): HA 4.340 4.340 4.148 0.192 RESID 6 (E): C 176.767 176.767 176.935 -0.168 RESID 6 (E): CA 57.020 57.020 58.542 -1.522 RESID 6 (E): CB 29.785 29.785 29.910 -0.125 RESID 7 (S): N 116.046 116.046 111.278 4.768 RESID 7 (S): HA 4.444 4.444 4.150 0.294 RESID 7 (S): C 174.946 174.946 173.652 1.294 RESID 7 (S): CA 58.587 58.587 58.809 -0.222 RESID 7 (S): CB 63.645 63.645 61.818 1.827 RESID 8 (E): N 122.758 122.758 120.601 2.157 RESID 8 (E): HA 4.372 4.372 4.447 -0.075 RESID 8 (E): C 176.929 176.929 177.410 -0.481 RESID 8 (E): CA 56.902 56.902 55.259 1.643 RESID 8 (E): CB 29.837 29.837 29.408 0.429 RESID 9 (T): N 113.221 113.221 117.014 -3.793 RESID 9 (T): HA 4.295 4.295 4.113 0.182 RESID 9 (T): C 175.371 175.371 176.507 -1.136 RESID 9 (T): CA 62.279 62.279 63.628 -1.349 RESID 9 (T): CB 69.828 69.828 68.969 0.859 RESID 10 (G): N 110.774 110.774 109.209 1.565 RESID 10 (G): C 173.283 173.283 175.129 -1.846 RESID 10 (G): CA 45.731 45.731 46.642 -0.911 RESID 11 (N): N 116.215 116.215 120.260 -4.045 RESID 11 (N): HA 4.267 4.267 4.306 -0.039 RESID 11 (N): C 174.352 174.352 173.586 0.766 RESID 11 (N): CA 52.467 52.467 52.396 0.071 RESID 11 (N): CB 39.483 39.483 38.554 0.929 RESID 12 (A): N 121.979 121.979 119.359 2.620 RESID 12 (A): HA 5.985 5.985 5.244 0.741 RESID 12 (A): C 177.325 177.325 175.621 1.704 RESID 12 (A): CA 50.537 50.537 50.467 0.070 RESID 12 (A): CB 21.830 21.830 22.120 -0.290 RESID 13 (V): N 116.191 116.191 117.972 -1.781 RESID 13 (V): HA 5.326 5.326 5.371 -0.045 RESID 13 (V): C 175.275 175.275 174.547 0.728 RESID 13 (V): CA 58.762 58.762 59.375 -0.613 RESID 13 (V): CB 35.161 35.161 35.039 0.122 RESID 14 (V): N 119.334 119.334 123.086 -3.752 RESID 14 (V): HA 5.238 5.238 4.648 0.590 RESID 14 (V): C 174.716 174.716 175.479 -0.763 RESID 14 (V): CA 61.296 61.296 61.867 -0.570 RESID 14 (V): CB 34.380 34.380 32.788 1.592 RESID 15 (V): N 127.812 127.812 129.106 -1.294 RESID 15 (V): HA 5.308 5.308 4.877 0.431 RESID 15 (V): C 176.256 176.256 175.286 0.970 RESID 15 (V): CA 60.155 60.155 62.056 -1.901 RESID 15 (V): CB 33.301 33.301 32.255 1.046 RESID 16 (F): N 122.243 122.243 121.510 0.733 RESID 16 (F): HA 5.919 5.919 5.545 0.374 RESID 16 (F): C 174.623 174.623 175.063 -0.440 RESID 16 (F): CA 56.135 56.135 55.143 0.992 RESID 16 (F): CB 42.093 42.093 42.339 -0.246 RESID 17 (G): N 106.894 106.894 106.559 0.335 RESID 17 (G): C 174.023 174.023 173.886 0.137 RESID 17 (G): CA 44.961 44.961 45.231 -0.270 RESID 18 (Y): N 115.205 115.205 117.567 -2.362 RESID 18 (Y): HA 4.866 4.866 4.940 -0.074 RESID 18 (Y): C 173.847 173.847 174.728 -0.881 RESID 18 (Y): CA 53.165 53.165 55.460 -2.295 RESID 18 (Y): CB 39.831 39.831 39.478 0.353 RESID 19 (R): N 116.814 116.814 120.531 -3.717 RESID 19 (R): HA 4.455 4.455 4.309 0.146 RESID 19 (R): C 177.198 177.198 177.500 -0.302 RESID 19 (R): CA 54.928 54.928 58.073 -3.145 RESID 19 (R): CB 30.721 30.721 31.466 -0.745 RESID 20 (E): N 125.261 125.261 115.617 9.644 RESID 20 (E): HA 4.057 4.057 4.481 -0.423 RESID 20 (E): C 180.643 180.643 176.142 4.501 RESID 20 (E): CA 59.529 59.529 57.060 2.469 RESID 20 (E): CB 29.863 29.863 30.107 -0.244 RESID 21 (A): N 119.760 119.760 122.163 -2.403 RESID 21 (A): HA 4.354 4.354 4.487 -0.133 RESID 21 (A): C 179.291 179.291 177.747 1.544 RESID 21 (A): CA 54.680 54.680 53.449 1.231 RESID 21 (A): CB 19.410 19.410 18.500 0.910 RESID 22 (I): N 109.751 109.751 111.578 -1.827 RESID 22 (I): HA 5.175 5.175 4.360 0.815 RESID 22 (I): C 175.636 175.636 176.043 -0.407 RESID 22 (I): CA 60.231 60.231 60.343 -0.112 RESID 22 (I): CB 38.445 38.445 37.233 1.212 RESID 23 (T): N 118.763 118.763 118.910 -0.147 RESID 23 (T): HA 3.375 3.375 3.901 -0.526 RESID 23 (T): C 175.159 175.159 176.271 -1.112 RESID 23 (T): CA 68.267 68.267 66.929 1.338 RESID 23 (T): CB 69.564 69.564 68.218 1.346 RESID 24 (K): N 118.723 118.723 119.215 -0.492 RESID 24 (K): HA 3.663 3.663 4.043 -0.380 RESID 24 (K): C 178.421 178.421 179.458 -1.037 RESID 24 (K): CA 61.054 61.054 59.138 1.916 RESID 24 (K): CB 31.781 31.781 31.260 0.521 RESID 25 (Q): N 118.276 118.276 118.302 -0.026 RESID 25 (Q): HA 4.043 4.043 4.311 -0.268 RESID 25 (Q): C 179.248 179.248 178.980 0.268 RESID 25 (Q): CA 59.680 59.680 58.106 1.574 RESID 25 (Q): CB 28.245 28.245 29.047 -0.802 RESID 26 (I): N 122.000 122.000 121.586 0.414 RESID 26 (I): HA 3.769 3.769 3.576 0.193 RESID 26 (I): C 177.797 177.797 177.418 0.379 RESID 26 (I): CA 62.178 62.178 63.457 -1.279 RESID 26 (I): CB 35.591 35.591 37.983 -2.392 RESID 27 (L): N 119.685 119.685 121.344 -1.659 RESID 27 (L): HA 3.918 3.918 4.068 -0.150 RESID 27 (L): C 178.173 178.173 177.810 0.363 RESID 27 (L): CA 58.307 58.307 58.141 0.166 RESID 27 (L): CB 41.087 41.087 41.538 -0.451 RESID 28 (A): N 118.927 118.927 118.947 -0.020 RESID 28 (A): HA 3.862 3.862 4.083 -0.221 RESID 28 (A): C 179.693 179.693 178.532 1.161 RESID 28 (A): CA 54.902 54.902 54.463 0.439 RESID 28 (A): CB 18.116 18.116 18.295 -0.179 RESID 29 (Y): N 119.687 119.687 117.731 1.956 RESID 29 (Y): HA 3.922 3.922 4.300 -0.378 RESID 29 (Y): C 178.234 178.234 177.228 1.006 RESID 29 (Y): CA 61.136 61.136 61.170 -0.034 RESID 29 (Y): CB 38.376 38.376 39.968 -1.592 RESID 30 (F): N 115.353 115.353 117.371 -2.018 RESID 30 (F): HA 3.929 3.929 4.746 -0.817 RESID 30 (F): C 180.031 180.031 176.727 3.304 RESID 30 (F): CA 61.815 61.815 59.458 2.357 RESID 30 (F): CB 37.951 37.951 39.175 -1.224 RESID 31 (A): N 125.929 125.929 122.424 3.505 RESID 31 (A): HA 4.462 4.462 4.755 -0.293 RESID 31 (A): C 178.235 178.235 178.255 -0.020 RESID 31 (A): CA 53.794 53.794 54.092 -0.298 RESID 31 (A): CB 17.482 17.482 18.340 -0.858 RESID 32 (Q): N 113.541 113.541 117.387 -3.846 RESID 32 (Q): HA 3.956 3.956 3.922 0.034 RESID 32 (Q): C 177.465 177.465 176.787 0.678 RESID 32 (Q): CA 56.959 56.959 58.118 -1.159 RESID 32 (Q): CB 29.085 29.085 28.567 0.518 RESID 33 (F): N 114.638 114.638 115.477 -0.839 RESID 33 (F): HA 4.650 4.650 4.698 -0.048 RESID 33 (F): C 175.848 175.848 176.086 -0.238 RESID 33 (F): CA 57.066 57.066 59.170 -2.104 RESID 33 (F): CB 37.930 37.930 41.708 -3.778 RESID 34 (G): N 106.452 106.452 104.589 1.863 RESID 34 (G): C 170.428 170.428 171.677 -1.249 RESID 34 (G): CA 44.564 44.564 44.824 -0.260 RESID 35 (E): N 118.228 118.228 119.597 -1.369 RESID 35 (E): HA 4.166 4.166 4.690 -0.524 RESID 35 (E): C 175.939 175.939 175.220 0.719 RESID 35 (E): CA 57.385 57.385 55.059 2.326 RESID 35 (E): CB 30.115 30.115 31.075 -0.960 RESID 36 (I): HA 4.564 4.564 4.295 0.269 RESID 36 (I): C 176.530 176.530 174.808 1.722 RESID 36 (I): CA 59.847 59.847 60.376 -0.529 RESID 36 (I): CB 41.594 41.594 39.802 1.792 RESID 37 (L): N 125.464 125.464 122.605 2.859 RESID 37 (L): HA 4.089 4.089 3.880 0.209 RESID 37 (L): C 178.470 178.470 176.075 2.395 RESID 37 (L): CA 57.114 57.114 55.632 1.482 RESID 37 (L): CB 42.176 42.176 41.725 0.451 RESID 38 (E): N 120.405 120.405 118.953 1.452 RESID 38 (E): HA 4.179 4.179 4.240 -0.061 RESID 38 (E): C 175.620 175.620 175.728 -0.108 RESID 38 (E): CA 58.630 58.630 56.716 1.914 RESID 38 (E): CB 29.551 29.551 30.730 -1.179 RESID 39 (D): N 117.746 117.746 120.138 -2.392 RESID 39 (D): HA 4.502 4.502 4.555 -0.053 RESID 39 (D): C 176.811 176.811 175.974 0.837 RESID 39 (D): CA 53.870 53.870 54.328 -0.458 RESID 39 (D): CB 40.381 40.381 40.103 0.278 RESID 40 (L): N 127.180 127.180 124.621 2.559 RESID 40 (L): HA 4.310 4.310 4.518 -0.208 RESID 40 (L): C 177.950 177.950 176.205 1.745 RESID 40 (L): CA 55.104 55.104 55.256 -0.152 RESID 40 (L): CB 41.706 41.706 43.060 -1.354 RESID 41 (E): N 120.599 120.599 115.533 5.066 RESID 41 (E): HA 3.930 3.930 4.094 -0.164 RESID 41 (E): C 178.353 178.353 175.447 2.906 RESID 41 (E): CA 59.238 59.238 56.978 2.260 RESID 41 (E): CB 29.391 29.391 30.085 -0.694 RESID 42 (S): N 114.356 114.356 111.360 2.996 RESID 42 (S): HA 4.209 4.209 4.109 0.100 RESID 42 (S): C 175.221 175.221 174.440 0.781 RESID 42 (S): CA 60.331 60.331 59.724 0.607 RESID 42 (S): CB 62.849 62.849 62.374 0.475 RESID 43 (E): N 119.711 119.711 120.069 -0.358 RESID 43 (E): HA 4.286 4.286 4.229 0.057 RESID 43 (E): C 176.893 176.893 176.745 0.148 RESID 43 (E): CA 57.593 57.593 58.202 -0.609 RESID 43 (E): CB 30.441 30.441 30.583 -0.142 RESID 44 (L): N 117.788 117.788 117.696 0.092 RESID 44 (L): HA 4.354 4.354 4.513 -0.159 RESID 44 (L): C 177.944 177.944 176.778 1.166 RESID 44 (L): CA 54.941 54.941 53.460 1.481 RESID 44 (L): CB 42.375 42.375 44.184 -1.809 RESID 45 (G): N 108.349 108.349 107.529 0.820 RESID 45 (G): C 173.791 173.791 174.282 -0.491 RESID 45 (G): CA 45.637 45.637 45.698 -0.061 RESID 46 (D): N 119.869 119.869 118.972 0.897 RESID 46 (D): HA 4.689 4.689 4.683 0.006 RESID 46 (D): C 176.628 176.628 176.560 0.068 RESID 46 (D): CA 54.021 54.021 54.300 -0.279 RESID 46 (D): CB 41.096 41.096 41.133 -0.037 RESID 47 (T): N 113.962 113.962 111.654 2.308 RESID 47 (T): HA 4.258 4.258 4.252 0.006 RESID 47 (T): C 175.277 175.277 176.020 -0.743 RESID 47 (T): CA 62.715 62.715 61.748 0.967 RESID 47 (T): CB 69.504 69.504 68.835 0.669 RESID 48 (E): N 121.748 121.748 122.589 -0.841 RESID 48 (E): HA 4.235 4.235 4.001 0.234 RESID 48 (E): C 177.221 177.221 177.945 -0.724 RESID 48 (E): CA 57.505 57.505 59.300 -1.795 RESID 48 (E): CB 29.718 29.718 29.141 0.577 RESID 49 (T): N 113.781 113.781 111.186 2.595 RESID 49 (T): HA 4.160 4.160 3.062 1.098 RESID 49 (T): C 174.979 174.979 175.563 -0.584 RESID 49 (T): CA 62.989 62.989 63.580 -0.591 RESID 49 (T): CB 69.198 69.198 68.448 0.750 RESID 50 (M): N 121.133 121.133 120.207 0.926 RESID 50 (M): HA 4.295 4.295 4.269 0.026 RESID 50 (M): C 175.846 175.846 176.194 -0.348 RESID 50 (M): CA 55.981 55.981 56.479 -0.498 RESID 50 (M): CB 32.549 32.549 33.125 -0.576 RESID 51 (R): N 120.641 120.641 116.728 3.913 RESID 51 (R): HA 4.338 4.338 4.543 -0.205 RESID 51 (R): C 176.213 176.213 175.845 0.368 RESID 51 (R): CA 55.879 55.879 55.377 0.502 RESID 51 (R): CB 30.606 30.606 31.518 -0.912 RESID 52 (T): N 116.663 116.663 110.604 6.059 RESID 52 (T): HA 4.564 4.564 4.278 0.286 RESID 52 (T): C 172.814 172.814 173.670 -0.856 RESID 52 (T): CA 59.828 59.828 62.938 -3.110 RESID 52 (T): CB 69.498 69.498 68.486 1.012 RESID 53 (P): HA 4.340 4.340 4.385 -0.045 RESID 53 (P): C 177.518 177.518 177.149 0.369 RESID 53 (P): CA 63.990 63.990 63.519 0.471 RESID 53 (P): CB 31.917 31.917 32.065 -0.148 RESID 54 (G): N 108.804 108.804 107.702 1.102 RESID 54 (G): C 174.121 174.121 173.495 0.626 RESID 54 (G): CA 45.369 45.369 44.923 0.446 RESID 55 (Y): N 119.872 119.872 122.782 -2.910 RESID 55 (Y): HA 4.360 4.360 4.427 -0.067 RESID 55 (Y): C 175.550 175.550 174.677 0.873 RESID 55 (Y): CA 58.508 58.508 54.996 3.511 RESID 55 (Y): CB 38.907 38.907 35.833 3.074 RESID 56 (F): N 121.248 121.248 126.069 -4.821 RESID 56 (F): HA 4.429 4.429 4.234 0.195 RESID 56 (F): C 175.354 175.354 176.916 -1.562 RESID 56 (F): CA 58.138 58.138 59.638 -1.500 RESID 56 (F): CB 39.513 39.513 39.463 0.050 RESID 57 (F): N 121.226 121.226 117.789 3.437 RESID 57 (F): HA 4.473 4.473 4.340 0.133 RESID 57 (F): C 175.182 175.182 175.257 -0.075 RESID 57 (F): CA 57.826 57.826 58.306 -0.480 RESID 57 (F): CB 39.529 39.529 38.338 1.191 RESID 58 (Q): N 121.160 121.160 119.253 1.907 RESID 58 (Q): HA 4.232 4.232 3.986 0.246 RESID 58 (Q): C 175.287 175.287 174.487 0.800 RESID 58 (Q): CA 55.406 55.406 55.730 -0.324 RESID 58 (Q): CB 29.477 29.477 27.763 1.714 RESID 59 (Q): N 120.923 120.923 119.134 1.789 RESID 59 (Q): HA 4.286 4.286 4.122 0.164 RESID 59 (Q): C 175.318 175.318 174.406 0.912 RESID 59 (Q): CA 55.297 55.297 57.181 -1.884 RESID 59 (Q): CB 29.419 29.419 27.404 2.015 RESID 60 (A): N 126.737 126.737 126.528 0.209 RESID 60 (A): HA 4.536 4.536 4.848 -0.312 RESID 60 (A): C 175.924 175.924 176.415 -0.491 RESID 60 (A): CA 50.682 50.682 49.766 0.916 RESID 60 (A): CB 18.173 18.173 19.600 -1.427 RESID 61 (P): HA 4.404 4.404 4.389 0.015 RESID 61 (P): C 176.902 176.902 176.616 0.286 RESID 61 (P): CA 63.549 63.549 64.086 -0.537 RESID 61 (P): CB 31.981 31.981 32.098 -0.117 RESID 62 (N): N 116.490 116.490 115.421 1.069 RESID 62 (N): HA 4.600 4.600 4.837 -0.237 RESID 62 (N): C 174.942 174.942 175.090 -0.148 RESID 62 (N): CA 53.299 53.299 53.181 0.117 RESID 62 (N): CB 38.021 38.021 38.452 -0.431 RESID 63 (R): N 120.117 120.117 120.123 -0.006 RESID 63 (R): HA 4.361 4.361 4.689 -0.328 RESID 63 (R): C 175.853 175.853 174.805 1.048 RESID 63 (R): CA 55.555 55.555 54.507 1.048 RESID 63 (R): CB 31.085 31.085 32.683 -1.598 RESID 64 (R): N 123.061 123.061 121.993 1.068 RESID 64 (R): HA 4.300 4.300 4.237 0.063 RESID 64 (R): C 175.995 175.995 176.612 -0.617 RESID 64 (R): CA 56.003 56.003 56.602 -0.599 RESID 64 (R): CB 30.480 30.480 30.420 0.060 RESID 65 (R): N 123.698 123.698 122.556 1.142 RESID 65 (R): HA 4.576 4.576 4.162 0.414 RESID 65 (R): C 176.085 176.085 176.319 -0.234 RESID 65 (R): CA 55.448 55.448 57.218 -1.770 RESID 65 (R): CB 31.155 31.155 30.783 0.372 RESID 66 (I): N 120.928 120.928 117.974 2.954 RESID 66 (I): HA 4.435 4.435 4.074 0.361 RESID 66 (I): C 175.488 175.488 174.949 0.539 RESID 66 (I): CA 60.214 60.214 60.598 -0.384 RESID 66 (I): CB 40.154 40.154 39.345 0.809 RESID 67 (S): N 119.534 119.534 122.325 -2.791 RESID 67 (S): HA 4.431 4.431 4.544 -0.113 RESID 67 (S): C 174.034 174.034 174.260 -0.226 RESID 67 (S): CA 58.599 58.599 58.141 0.458 RESID 67 (S): CB 63.499 63.499 63.283 0.216 RESID 68 (R): N 124.936 124.936 121.362 3.574 RESID 68 (R): HA 4.575 4.575 4.577 -0.002 RESID 68 (R): C 175.967 175.967 174.305 1.662 RESID 68 (R): CA 55.454 55.454 54.803 0.651 RESID 68 (R): CB 32.473 32.473 32.387 0.086 RESID 69 (E): N 136.462 136.462 123.860 12.602 RESID 69 (E): HA 4.505 4.505 4.252 0.253 RESID 69 (E): C 174.852 174.852 174.917 -0.065 RESID 69 (E): CA 56.194 56.194 56.623 -0.429 RESID 69 (E): CB 29.801 29.801 30.135 -0.334 RESID 70 (H): N 120.728 120.728 117.766 2.962 RESID 70 (H): HA 3.736 3.736 4.354 -0.618 RESID 70 (H): C 171.455 171.455 173.030 -1.575 RESID 70 (H): CA 54.574 54.574 54.361 0.213 RESID 70 (H): CB 31.116 31.116 31.691 -0.575 RESID 71 (G): N 108.698 108.698 108.427 0.271 RESID 71 (G): C 174.611 174.611 174.286 0.325 RESID 71 (G): CA 43.064 43.064 44.982 -1.918 RESID 72 (R): N 123.350 123.350 113.619 9.731 RESID 72 (R): HA 4.195 4.195 4.432 -0.237 RESID 72 (R): C 178.495 178.495 175.231 3.264 RESID 72 (R): CA 60.196 60.196 57.005 3.191 RESID 72 (R): CB 30.822 30.822 30.148 0.674 RESID 73 (T): N 103.467 103.467 111.295 -7.828 RESID 73 (T): HA 4.196 4.196 4.699 -0.503 RESID 73 (T): C 171.300 171.300 172.924 -1.624 RESID 73 (T): CA 59.336 59.336 62.961 -3.625 RESID 73 (T): CB 69.837 69.837 69.814 0.023 RESID 74 (W): N 112.582 112.582 118.545 -5.963 RESID 74 (W): HA 5.707 5.707 5.691 0.016 RESID 74 (W): C 176.667 176.667 174.129 2.538 RESID 74 (W): CA 54.882 54.882 54.905 -0.023 RESID 74 (W): CB 32.860 32.860 31.969 0.891 RESID 75 (T): N 114.629 114.629 116.537 -1.908 RESID 75 (T): HA 4.594 4.594 4.679 -0.085 RESID 75 (T): C 170.237 170.237 173.015 -2.778 RESID 75 (T): CA 61.354 61.354 60.808 0.546 RESID 75 (T): CB 69.887 69.887 71.710 -1.823 RESID 76 (K): N 130.596 130.596 128.620 1.976 RESID 76 (K): HA 5.722 5.722 4.937 0.785 RESID 76 (K): C 177.934 177.934 175.597 2.337 RESID 76 (K): CA 56.040 56.040 56.265 -0.225 RESID 76 (K): CB 35.170 35.170 33.547 1.623 RESID 77 (L): N 128.006 128.006 129.435 -1.429 RESID 77 (L): HA 4.287 4.287 4.517 -0.230 RESID 77 (L): C 174.557 174.557 175.503 -0.946 RESID 77 (L): CA 55.298 55.298 53.275 2.023 RESID 77 (L): CB 46.100 46.100 41.987 4.113 RESID 78 (T): N 123.666 123.666 122.560 1.106 RESID 78 (T): HA 4.435 4.435 4.731 -0.296 RESID 78 (T): C 174.067 174.067 174.227 -0.160 RESID 78 (T): CA 62.500 62.500 61.581 0.918 RESID 78 (T): CB 67.902 67.902 68.732 -0.830 RESID 79 (Y): N 125.290 125.290 125.879 -0.589 RESID 79 (Y): HA 4.952 4.952 4.497 0.455 RESID 79 (Y): C 176.523 176.523 177.318 -0.795 RESID 79 (Y): CA 59.379 59.379 59.510 -0.131 RESID 79 (Y): CB 39.819 39.819 38.443 1.376 RESID 80 (A): N 121.971 121.971 121.540 0.431 RESID 80 (A): HA 4.060 4.060 3.901 0.159 RESID 80 (A): C 177.255 177.255 177.241 0.014 RESID 80 (A): CA 53.930 53.930 53.603 0.327 RESID 80 (A): CB 19.186 19.186 16.972 2.214 RESID 81 (N): N 112.786 112.786 118.695 -5.909 RESID 81 (N): HA 5.097 5.097 4.865 0.232 RESID 81 (N): C 175.438 175.438 176.024 -0.586 RESID 81 (N): CA 51.488 51.488 53.234 -1.746 RESID 81 (N): CB 41.430 41.430 39.429 2.001 RESID 82 (H): N 123.560 123.560 124.333 -0.773 RESID 82 (H): HA 4.287 4.287 4.313 -0.026 RESID 82 (H): C 176.494 176.494 176.964 -0.470 RESID 82 (H): CA 59.091 59.091 60.643 -1.552 RESID 82 (H): CB 28.563 28.563 30.048 -1.485 RESID 83 (S): N 114.623 114.623 113.603 1.020 RESID 83 (S): HA 4.095 4.095 4.229 -0.134 RESID 83 (S): C 177.619 177.619 176.414 1.205 RESID 83 (S): CA 61.637 61.637 62.011 -0.374 RESID 83 (S): CB 61.644 61.644 62.958 -1.314 RESID 84 (S): N 120.863 120.863 117.848 3.015 RESID 84 (S): HA 3.935 3.935 3.789 0.146 RESID 84 (S): C 173.466 173.466 175.845 -2.379 RESID 84 (S): CA 62.250 62.250 60.098 2.152 RESID 84 (S): CB 62.700 62.700 62.607 0.093 RESID 85 (Y): N 122.263 122.263 123.790 -1.527 RESID 85 (Y): HA 3.769 3.769 4.165 -0.396 RESID 85 (Y): C 175.010 175.010 177.679 -2.669 RESID 85 (Y): CA 60.673 60.673 61.466 -0.793 RESID 85 (Y): CB 37.625 37.625 38.358 -0.733 RESID 86 (L): N 117.366 117.366 119.978 -2.612 RESID 86 (L): HA 3.537 3.537 3.856 -0.319 RESID 86 (L): C 179.942 179.942 178.885 1.057 RESID 86 (L): CA 57.269 57.269 57.179 0.090 RESID 86 (L): CB 41.694 41.694 41.746 -0.052 RESID 87 (R): N 118.578 118.578 117.516 1.062 RESID 87 (R): HA 3.848 3.848 3.888 -0.040 RESID 87 (R): C 178.784 178.784 176.919 1.865 RESID 87 (R): CA 57.441 57.441 57.066 0.375 RESID 87 (R): CB 28.941 28.941 28.815 0.126 RESID 88 (A): N 123.868 123.868 120.313 3.555 RESID 88 (A): HA 3.543 3.543 4.445 -0.902 RESID 88 (A): C 179.517 179.517 178.381 1.136 RESID 88 (A): CA 55.414 55.414 53.165 2.249 RESID 88 (A): CB 18.142 18.142 18.514 -0.371 RESID 89 (L): N 114.573 114.573 120.024 -5.451 RESID 89 (L): HA 3.924 3.924 3.961 -0.037 RESID 89 (L): C 180.088 180.088 176.678 3.410 RESID 89 (L): CA 57.417 57.417 57.130 0.287 RESID 89 (L): CB 41.886 41.886 42.230 -0.344 RESID 90 (R): N 116.735 116.735 114.278 2.457 RESID 90 (R): HA 4.132 4.132 3.935 0.197 RESID 90 (R): C 177.429 177.429 176.237 1.192 RESID 90 (R): CA 57.799 57.799 56.643 1.156 RESID 90 (R): CB 29.834 29.834 27.063 2.771 RESID 91 (E): N 115.787 115.787 120.632 -4.845 RESID 91 (E): HA 4.147 4.147 4.357 -0.210 RESID 91 (E): C 176.303 176.303 175.435 0.868 RESID 91 (E): CA 55.336 55.336 56.528 -1.192 RESID 91 (E): CB 29.705 29.705 28.896 0.809 RESID 92 (H): N 118.997 118.997 123.270 -4.273 RESID 92 (H): HA 4.271 4.271 4.556 -0.285 RESID 92 (H): C 176.823 176.823 174.996 1.827 RESID 92 (H): CA 59.453 59.453 56.487 2.966 RESID 92 (H): CB 30.812 30.812 30.425 0.387 RESID 93 (G): N 116.944 116.944 116.518 0.426 RESID 93 (G): C 174.512 174.512 174.590 -0.078 RESID 93 (G): CA 44.976 44.976 45.759 -0.783 RESID 94 (T): N 117.838 117.838 117.210 0.628 RESID 94 (T): HA 4.059 4.059 4.485 -0.426 RESID 94 (T): C 172.656 172.656 173.084 -0.428 RESID 94 (T): CA 63.330 63.330 62.602 0.728 RESID 94 (T): CB 69.936 69.936 68.146 1.790 RESID 95 (I): N 124.155 124.155 125.973 -1.818 RESID 95 (I): HA 4.388 4.388 4.381 0.007 RESID 95 (I): C 175.534 175.534 174.810 0.724 RESID 95 (I): CA 59.777 59.777 60.936 -1.159 RESID 95 (I): CB 35.990 35.990 38.676 -2.686 RESID 96 (Y): N 130.370 130.370 128.438 1.932 RESID 96 (Y): HA 4.563 4.563 4.728 -0.165 RESID 96 (Y): C 174.539 174.539 176.183 -1.644 RESID 96 (Y): CA 57.456 57.456 58.050 -0.594 RESID 96 (Y): CB 41.727 41.727 40.309 1.418 RESID 97 (C): N 123.936 123.936 125.783 -1.847 RESID 97 (C): HA 3.658 3.658 3.867 -0.209 RESID 97 (C): C 175.798 175.798 174.884 0.914 RESID 97 (C): CA 60.821 60.821 60.249 0.571 RESID 97 (C): CB 25.479 25.479 26.924 -1.445 RESID 98 (G): N 103.268 103.268 107.381 -4.113 RESID 98 (G): C 173.270 173.270 172.805 0.465 RESID 98 (G): CA 45.312 45.312 45.514 -0.202 RESID 99 (A): N 123.511 123.511 123.566 -0.055 RESID 99 (A): HA 4.695 4.695 4.778 -0.083 RESID 99 (A): C 175.215 175.215 175.692 -0.477 RESID 99 (A): CA 50.778 50.778 50.987 -0.209 RESID 99 (A): CB 21.755 21.755 21.584 0.171 RESID 100 (A): N 124.957 124.957 123.961 0.996 RESID 100 (A): HA 4.633 4.633 5.120 -0.487 RESID 100 (A): C 177.477 177.477 177.893 -0.416 RESID 100 (A): CA 51.523 51.523 51.267 0.255 RESID 100 (A): CB 18.169 18.169 19.391 -1.222 RESID 101 (I): N 121.598 121.598 118.458 3.140 RESID 101 (I): HA 4.455 4.455 4.705 -0.250 RESID 101 (I): C 175.956 175.956 175.769 0.187 RESID 101 (I): CA 59.964 59.964 59.919 0.045 RESID 101 (I): CB 39.835 39.835 38.161 1.674 RESID 102 (G): N 113.717 113.717 114.225 -0.508 RESID 102 (G): C 172.857 172.857 172.413 0.444 RESID 102 (G): CA 42.444 42.444 43.641 -1.197 RESID 103 (C): HA 5.534 5.534 5.639 -0.105 RESID 103 (C): C 172.624 172.624 174.470 -1.846 RESID 103 (C): CA 58.703 58.703 57.192 1.511 RESID 103 (C): CB 27.343 27.343 30.107 -2.764 RESID 104 (V): N 118.519 118.519 119.812 -1.293 RESID 104 (V): HA 4.905 4.905 4.788 0.117 RESID 104 (V): C 172.705 172.705 173.431 -0.726 RESID 104 (V): CA 57.413 57.413 58.113 -0.700 RESID 104 (V): CB 33.103 33.103 33.526 -0.423 RESID 105 (P): HA 4.615 4.615 4.740 -0.125 RESID 105 (P): C 176.557 176.557 176.172 0.385 RESID 105 (P): CA 63.554 63.554 63.045 0.509 RESID 105 (P): CB 32.666 32.666 32.235 0.431 RESID 106 (Y): N 121.923 121.923 125.399 -3.476 RESID 106 (Y): HA 3.830 3.830 4.221 -0.391 RESID 106 (Y): C 174.643 174.643 174.798 -0.155 RESID 106 (Y): CA 61.018 61.018 60.378 0.640 RESID 106 (Y): CB 39.387 39.387 38.955 0.432 RESID 107 (K): N 124.087 124.087 124.820 -0.733 RESID 107 (K): HA 4.181 4.181 4.412 -0.231 RESID 107 (K): C 176.443 176.443 175.801 0.642 RESID 107 (K): CA 54.777 54.777 54.023 0.754 RESID 107 (K): CB 35.925 35.925 36.447 -0.522 RESID 108 (H): N 124.171 124.171 121.886 2.285 RESID 108 (H): HA 3.960 3.960 4.121 -0.161 RESID 108 (H): C 176.998 176.998 177.478 -0.480 RESID 108 (H): CA 59.599 59.599 60.787 -1.188 RESID 108 (H): CB 28.548 28.548 29.657 -1.109 RESID 109 (E): N 118.941 118.941 120.787 -1.846 RESID 109 (E): HA 3.913 3.913 4.068 -0.155 RESID 109 (E): C 177.738 177.738 177.757 -0.019 RESID 109 (E): CA 59.337 59.337 59.155 0.182 RESID 109 (E): CB 28.719 28.719 28.549 0.170 RESID 110 (L): N 118.555 118.555 120.480 -1.925 RESID 110 (L): HA 4.001 4.001 4.104 -0.103 RESID 110 (L): C 177.872 177.872 178.429 -0.557 RESID 110 (L): CA 56.373 56.373 57.500 -1.127 RESID 110 (L): CB 41.955 41.955 41.159 0.796 RESID 111 (I): N 117.129 117.129 118.126 -0.997 RESID 111 (I): HA 2.970 2.970 3.213 -0.243 RESID 111 (I): C 178.773 178.773 178.657 0.116 RESID 111 (I): CA 62.738 62.738 63.834 -1.096 RESID 111 (I): CB 35.418 35.418 36.117 -0.699 RESID 112 (S): N 116.165 116.165 117.042 -0.877 RESID 112 (S): HA 4.000 4.000 4.129 -0.129 RESID 112 (S): C 176.313 176.313 176.449 -0.136 RESID 112 (S): CA 61.433 61.433 61.717 -0.284 RESID 112 (S): CB 62.188 62.188 63.079 -0.891 RESID 113 (E): N 120.732 120.732 121.347 -0.615 RESID 113 (E): HA 3.986 3.986 3.923 0.063 RESID 113 (E): C 178.799 178.799 179.194 -0.395 RESID 113 (E): CA 58.521 58.521 58.948 -0.427 RESID 113 (E): CB 29.382 29.382 29.507 -0.125 RESID 114 (L): N 119.452 119.452 119.766 -0.314 RESID 114 (L): HA 3.723 3.723 3.918 -0.195 RESID 114 (L): C 179.184 179.184 179.078 0.106 RESID 114 (L): CA 56.684 56.684 57.429 -0.746 RESID 114 (L): CB 39.987 39.987 40.790 -0.803 RESID 115 (S): N 112.708 112.708 112.761 -0.053 RESID 115 (S): HA 4.615 4.615 4.432 0.183 RESID 115 (S): C 174.994 174.994 175.900 -0.906 RESID 115 (S): CA 59.706 59.706 60.337 -0.631 RESID 115 (S): CB 63.512 63.512 63.094 0.418 RESID 116 (R): N 121.600 121.600 120.180 1.420 RESID 116 (R): HA 4.241 4.241 4.178 0.063 RESID 116 (R): C 176.893 176.893 177.190 -0.297 RESID 116 (R): CA 57.022 57.022 58.389 -1.367 RESID 116 (R): CB 30.163 30.163 29.823 0.340 RESID 117 (E): N 120.450 120.450 118.333 2.117 RESID 117 (E): HA 4.240 4.240 4.364 -0.124 RESID 117 (E): C 177.260 177.260 176.137 1.123 RESID 117 (E): CA 57.042 57.042 55.398 1.644 RESID 117 (E): CB 29.763 29.763 30.975 -1.212 RESID 118 (G): N 108.905 108.905 106.708 2.197 RESID 118 (G): C 174.225 174.225 174.626 -0.401 RESID 118 (G): CA 45.383 45.383 45.147 0.236 RESID 119 (H): N 117.625 117.625 122.746 -5.121 RESID 119 (H): HA 4.659 4.659 4.876 -0.217 RESID 119 (H): C 174.439 174.439 174.645 -0.206 RESID 119 (H): CA 55.413 55.413 55.155 0.258 RESID 119 (H): CB 28.904 28.904 28.850 0.054 RESID 120 (H): N 119.015 119.015 127.952 -8.937 RESID 120 (H): HA 4.672 4.672 4.547 0.125 RESID 120 (H): C 174.259 174.259 174.023 0.236 RESID 120 (H): CA 55.321 55.321 55.925 -0.604 RESID 120 (H): CB 29.098 29.098 27.997 1.101 RESID 121 (H): N 119.872 119.872 117.166 2.706 RESID 121 (H): HA 4.680 4.680 4.519 0.161 RESID 121 (H): C 174.245 174.245 173.797 0.448 RESID 121 (H): CA 55.389 55.389 54.666 0.723 RESID 121 (H): CB 29.259 29.259 32.764 -3.505 RESID 122 (H): N 120.597 120.597 121.791 -1.194 RESID 122 (H): HA 4.687 4.687 4.672 0.015 RESID 122 (H): C 174.101 174.101 175.052 -0.951 RESID 122 (H): CA 55.386 55.386 55.761 -0.375 RESID 122 (H): CB 29.349 29.349 30.224 -0.875 RESID 123 (H): N 120.680 120.680 124.827 -4.147 RESID 123 (H): HA 4.656 4.656 4.577 0.079 RESID 123 (H): C 173.591 173.591 175.412 -1.821 RESID 123 (H): CA 55.563 55.563 56.353 -0.790 RESID 123 (H): CB 29.456 29.456 29.489 -0.034 N HA C CA CB H RESID 3 (L): 1.877 0.217 -0.551 -1.155 0.382 ----- RESID 4 (G): 4.981 ----- 1.002 0.674 ----- ----- RESID 5 (S): 0.215 -0.180 -1.295 0.792 -0.583 ----- RESID 6 (E): -1.885 0.192 -0.168 -1.522 -0.125 ----- RESID 7 (S): 4.768 0.294 1.294 -0.222 1.827 ----- RESID 8 (E): 2.157 -0.075 -0.481 1.643 0.429 ----- RESID 9 (T): -3.793 0.182 -1.136 -1.349 0.859 ----- RESID 10 (G): 1.565 ----- -1.846 -0.911 ----- ----- RESID 11 (N): -4.045 -0.039 0.766 0.071 0.929 ----- RESID 12 (A): 2.620 0.741 1.704 0.070 -0.290 ----- RESID 13 (V): -1.781 -0.045 0.728 -0.613 0.122 ----- RESID 14 (V): -3.752 0.590 -0.763 -0.570 1.592 ----- RESID 15 (V): -1.294 0.431 0.970 -1.901 1.046 ----- RESID 16 (F): 0.733 0.374 -0.440 0.992 -0.246 ----- RESID 17 (G): 0.335 ----- 0.137 -0.270 ----- ----- RESID 18 (Y): -2.362 -0.074 -0.881 -2.295 0.353 ----- RESID 19 (R): -3.717 0.146 -0.302 -3.145 -0.745 ----- RESID 20 (E): 9.644 -0.423 4.501 2.469 -0.244 ----- RESID 21 (A): -2.403 -0.133 1.544 1.231 0.910 ----- RESID 22 (I): -1.827 0.815 -0.407 -0.112 1.212 ----- RESID 23 (T): -0.147 -0.526 -1.112 1.338 1.346 ----- RESID 24 (K): -0.492 -0.380 -1.037 1.916 0.521 ----- RESID 25 (Q): -0.026 -0.268 0.268 1.574 -0.802 ----- RESID 26 (I): 0.414 0.193 0.379 -1.279 -2.392 ----- RESID 27 (L): -1.659 -0.150 0.363 0.166 -0.451 ----- RESID 28 (A): -0.020 -0.221 1.161 0.439 -0.179 ----- RESID 29 (Y): 1.956 -0.378 1.006 -0.034 -1.592 ----- RESID 30 (F): -2.018 -0.817 3.304 2.357 -1.224 ----- RESID 31 (A): 3.505 -0.293 -0.020 -0.298 -0.858 ----- RESID 32 (Q): -3.846 0.034 0.678 -1.159 0.518 ----- RESID 33 (F): -0.839 -0.048 -0.238 -2.104 -3.778 ----- RESID 34 (G): 1.863 ----- -1.249 -0.260 ----- ----- RESID 35 (E): -1.369 -0.524 0.719 2.326 -0.960 ----- RESID 36 (I): ----- 0.269 1.722 -0.529 1.792 ----- RESID 37 (L): 2.859 0.209 2.395 1.482 0.451 ----- RESID 38 (E): 1.452 -0.061 -0.108 1.914 -1.179 ----- RESID 39 (D): -2.392 -0.053 0.837 -0.458 0.278 ----- RESID 40 (L): 2.559 -0.208 1.745 -0.152 -1.354 ----- RESID 41 (E): 5.066 -0.164 2.906 2.260 -0.694 ----- RESID 42 (S): 2.996 0.100 0.781 0.607 0.475 ----- RESID 43 (E): -0.358 0.057 0.148 -0.609 -0.142 ----- RESID 44 (L): 0.092 -0.159 1.166 1.481 -1.809 ----- RESID 45 (G): 0.820 ----- -0.491 -0.061 ----- ----- RESID 46 (D): 0.897 0.006 0.068 -0.279 -0.037 ----- RESID 47 (T): 2.308 0.006 -0.743 0.967 0.669 ----- RESID 48 (E): -0.841 0.234 -0.724 -1.795 0.577 ----- RESID 49 (T): 2.595 1.098 -0.584 -0.591 0.750 ----- RESID 50 (M): 0.926 0.026 -0.348 -0.498 -0.576 ----- RESID 51 (R): 3.913 -0.205 0.368 0.502 -0.912 ----- RESID 52 (T): 6.059 0.286 -0.856 -3.110 1.012 ----- RESID 53 (P): ----- -0.045 0.369 0.471 -0.148 ----- RESID 54 (G): 1.102 ----- 0.626 0.446 ----- ----- RESID 55 (Y): -2.910 -0.067 0.873 3.511 3.074 ----- RESID 56 (F): -4.821 0.195 -1.562 -1.500 0.050 ----- RESID 57 (F): 3.437 0.133 -0.075 -0.480 1.191 ----- RESID 58 (Q): 1.907 0.246 0.800 -0.324 1.714 ----- RESID 59 (Q): 1.789 0.164 0.912 -1.884 2.015 ----- RESID 60 (A): 0.209 -0.312 -0.491 0.916 -1.427 ----- RESID 61 (P): ----- 0.015 0.286 -0.537 -0.117 ----- RESID 62 (N): 1.069 -0.237 -0.148 0.117 -0.431 ----- RESID 63 (R): -0.006 -0.328 1.048 1.048 -1.598 ----- RESID 64 (R): 1.068 0.063 -0.617 -0.599 0.060 ----- RESID 65 (R): 1.142 0.414 -0.234 -1.770 0.372 ----- RESID 66 (I): 2.954 0.361 0.539 -0.384 0.809 ----- RESID 67 (S): -2.791 -0.113 -0.226 0.458 0.216 ----- RESID 68 (R): 3.574 -0.002 1.662 0.651 0.086 ----- RESID 69 (E): 12.602 0.253 -0.065 -0.429 -0.334 ----- RESID 70 (H): 2.962 -0.618 -1.575 0.213 -0.575 ----- RESID 71 (G): 0.271 ----- 0.325 -1.918 ----- ----- RESID 72 (R): 9.731 -0.237 3.264 3.191 0.674 ----- RESID 73 (T): -7.828 -0.503 -1.624 -3.625 0.023 ----- RESID 74 (W): -5.963 0.016 2.538 -0.023 0.891 ----- RESID 75 (T): -1.908 -0.085 -2.778 0.546 -1.823 ----- RESID 76 (K): 1.976 0.785 2.337 -0.225 1.623 ----- RESID 77 (L): -1.429 -0.230 -0.946 2.023 4.113 ----- RESID 78 (T): 1.106 -0.296 -0.160 0.918 -0.830 ----- RESID 79 (Y): -0.589 0.455 -0.795 -0.131 1.376 ----- RESID 80 (A): 0.431 0.159 0.014 0.327 2.214 ----- RESID 81 (N): -5.909 0.232 -0.586 -1.746 2.001 ----- RESID 82 (H): -0.773 -0.026 -0.470 -1.552 -1.485 ----- RESID 83 (S): 1.020 -0.134 1.205 -0.374 -1.314 ----- RESID 84 (S): 3.015 0.146 -2.379 2.152 0.093 ----- RESID 85 (Y): -1.527 -0.396 -2.669 -0.793 -0.733 ----- RESID 86 (L): -2.612 -0.319 1.057 0.090 -0.052 ----- RESID 87 (R): 1.062 -0.040 1.865 0.375 0.126 ----- RESID 88 (A): 3.555 -0.902 1.136 2.249 -0.371 ----- RESID 89 (L): -5.451 -0.037 3.410 0.287 -0.344 ----- RESID 90 (R): 2.457 0.197 1.192 1.156 2.771 ----- RESID 91 (E): -4.845 -0.210 0.868 -1.192 0.809 ----- RESID 92 (H): -4.273 -0.285 1.827 2.966 0.387 ----- RESID 93 (G): 0.426 ----- -0.078 -0.783 ----- ----- RESID 94 (T): 0.628 -0.426 -0.428 0.728 1.790 ----- RESID 95 (I): -1.818 0.007 0.724 -1.159 -2.686 ----- RESID 96 (Y): 1.932 -0.165 -1.644 -0.594 1.418 ----- RESID 97 (C): -1.847 -0.209 0.914 0.571 -1.445 ----- RESID 98 (G): -4.113 ----- 0.465 -0.202 ----- ----- RESID 99 (A): -0.055 -0.083 -0.477 -0.209 0.171 ----- RESID 100 (A): 0.996 -0.487 -0.416 0.255 -1.222 ----- RESID 101 (I): 3.140 -0.250 0.187 0.045 1.674 ----- RESID 102 (G): -0.508 ----- 0.444 -1.197 ----- ----- RESID 103 (C): ----- -0.105 -1.846 1.511 -2.764 ----- RESID 104 (V): -1.293 0.117 -0.726 -0.700 -0.423 ----- RESID 105 (P): ----- -0.125 0.385 0.509 0.431 ----- RESID 106 (Y): -3.476 -0.391 -0.155 0.640 0.432 ----- RESID 107 (K): -0.733 -0.231 0.642 0.754 -0.522 ----- RESID 108 (H): 2.285 -0.161 -0.480 -1.188 -1.109 ----- RESID 109 (E): -1.846 -0.155 -0.019 0.182 0.170 ----- RESID 110 (L): -1.925 -0.103 -0.557 -1.127 0.796 ----- RESID 111 (I): -0.997 -0.243 0.116 -1.096 -0.699 ----- RESID 112 (S): -0.877 -0.129 -0.136 -0.284 -0.891 ----- RESID 113 (E): -0.615 0.063 -0.395 -0.427 -0.125 ----- RESID 114 (L): -0.314 -0.195 0.106 -0.746 -0.803 ----- RESID 115 (S): -0.053 0.183 -0.906 -0.631 0.418 ----- RESID 116 (R): 1.420 0.063 -0.297 -1.367 0.340 ----- RESID 117 (E): 2.117 -0.124 1.123 1.644 -1.212 ----- RESID 118 (G): 2.197 ----- -0.401 0.236 ----- ----- RESID 119 (H): -5.121 -0.217 -0.206 0.258 0.054 ----- RESID 120 (H): -8.937 0.125 0.236 -0.604 1.101 ----- RESID 121 (H): 2.706 0.161 0.448 0.723 -3.505 ----- RESID 122 (H): -1.194 0.015 -0.951 -0.375 -0.875 ----- RESID 123 (H): -4.147 0.079 -1.821 -0.790 -0.034 ----- DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 116 Average Difference: -0.096 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 122 Average Difference: 0.012 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 122 Average Difference: -0.147 +/- 1.272 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 122 Average Difference: 0.020 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 111 Average Difference: -0.026 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.804 -0.637 RESID 2 (S): C 170.960 170.960 173.633 -2.673 RESID 2 (S): CA 57.139 57.139 57.641 -0.502 RESID 2 (S): CB 63.027 63.027 64.649 -1.622 RESID 3 (L): N 123.102 123.102 123.025 0.077 RESID 3 (L): HA 4.415 4.415 4.457 -0.042 RESID 3 (L): C 177.886 177.886 177.839 0.047 RESID 3 (L): CA 55.625 55.625 55.614 0.011 RESID 3 (L): CB 42.334 42.334 42.160 0.174 RESID 4 (G): N 110.546 110.546 111.804 -1.258 RESID 4 (G): C 174.473 174.473 173.685 0.788 RESID 4 (G): CA 45.270 45.270 44.531 0.739 RESID 5 (S): N 115.839 115.839 118.393 -2.554 RESID 5 (S): HA 4.472 4.472 4.590 -0.118 RESID 5 (S): C 175.085 175.085 174.631 0.454 RESID 5 (S): CA 58.419 58.419 57.434 0.985 RESID 5 (S): CB 63.648 63.648 65.520 -1.872 RESID 6 (E): N 122.855 122.855 123.687 -0.832 RESID 6 (E): HA 4.340 4.340 4.557 -0.217 RESID 6 (E): C 176.767 176.767 176.671 0.096 RESID 6 (E): CA 57.020 57.020 55.776 1.244 RESID 6 (E): CB 29.785 29.785 28.049 1.736 RESID 7 (S): N 116.046 116.046 115.214 0.832 RESID 7 (S): HA 4.444 4.444 4.348 0.096 RESID 7 (S): C 174.946 174.946 174.786 0.160 RESID 7 (S): CA 58.587 58.587 59.565 -0.978 RESID 7 (S): CB 63.645 63.645 63.584 0.061 RESID 8 (E): N 122.758 122.758 118.861 3.897 RESID 8 (E): HA 4.372 4.372 4.491 -0.119 RESID 8 (E): C 176.929 176.929 177.303 -0.374 RESID 8 (E): CA 56.902 56.902 56.702 0.200 RESID 8 (E): CB 29.837 29.837 29.166 0.671 RESID 9 (T): N 113.221 113.221 112.873 0.348 RESID 9 (T): HA 4.295 4.295 4.188 0.107 RESID 9 (T): C 175.371 175.371 175.940 -0.569 RESID 9 (T): CA 62.279 62.279 64.879 -2.600 RESID 9 (T): CB 69.828 69.828 69.456 0.372 RESID 10 (G): N 110.774 110.774 111.623 -0.849 RESID 10 (G): C 173.283 173.283 174.104 -0.821 RESID 10 (G): CA 45.731 45.731 46.686 -0.955 RESID 11 (N): N 116.215 116.215 123.696 -7.481 RESID 11 (N): HA 4.267 4.267 4.538 -0.271 RESID 11 (N): C 174.352 174.352 174.167 0.185 RESID 11 (N): CA 52.467 52.467 52.063 0.404 RESID 11 (N): CB 39.483 39.483 39.383 0.100 RESID 12 (A): N 121.979 121.979 123.305 -1.326 RESID 12 (A): HA 5.985 5.985 5.218 0.767 RESID 12 (A): C 177.325 177.325 176.375 0.950 RESID 12 (A): CA 50.537 50.537 51.189 -0.652 RESID 12 (A): CB 21.830 21.830 20.378 1.452 RESID 13 (V): N 116.191 116.191 115.971 0.220 RESID 13 (V): HA 5.326 5.326 5.241 0.085 RESID 13 (V): C 175.275 175.275 174.411 0.864 RESID 13 (V): CA 58.762 58.762 59.313 -0.551 RESID 13 (V): CB 35.161 35.161 35.654 -0.493 RESID 14 (V): N 119.334 119.334 120.405 -1.071 RESID 14 (V): HA 5.238 5.238 4.985 0.253 RESID 14 (V): C 174.716 174.716 175.335 -0.619 RESID 14 (V): CA 61.296 61.296 60.757 0.539 RESID 14 (V): CB 34.380 34.380 34.158 0.222 RESID 15 (V): N 127.812 127.812 125.932 1.880 RESID 15 (V): HA 5.308 5.308 4.834 0.474 RESID 15 (V): C 176.256 176.256 175.445 0.811 RESID 15 (V): CA 60.155 60.155 60.505 -0.350 RESID 15 (V): CB 33.301 33.301 32.672 0.629 RESID 16 (F): N 122.243 122.243 119.997 2.246 RESID 16 (F): HA 5.919 5.919 5.437 0.482 RESID 16 (F): C 174.623 174.623 174.648 -0.025 RESID 16 (F): CA 56.135 56.135 55.548 0.587 RESID 16 (F): CB 42.093 42.093 42.140 -0.047 RESID 17 (G): N 106.894 106.894 108.944 -2.050 RESID 17 (G): C 174.023 174.023 173.076 0.947 RESID 17 (G): CA 44.961 44.961 45.298 -0.337 RESID 18 (Y): N 115.205 115.205 115.961 -0.756 RESID 18 (Y): HA 4.866 4.866 4.988 -0.122 RESID 18 (Y): C 173.847 173.847 172.995 0.852 RESID 18 (Y): CA 53.165 53.165 56.055 -2.890 RESID 18 (Y): CB 39.831 39.831 39.479 0.352 RESID 19 (R): N 116.814 116.814 118.759 -1.945 RESID 19 (R): HA 4.455 4.455 4.735 -0.280 RESID 19 (R): C 177.198 177.198 175.257 1.941 RESID 19 (R): CA 54.928 54.928 54.281 0.647 RESID 19 (R): CB 30.721 30.721 33.386 -2.665 RESID 20 (E): N 125.261 125.261 122.169 3.092 RESID 20 (E): HA 4.057 4.057 4.169 -0.112 RESID 20 (E): C 180.643 180.643 175.504 5.139 RESID 20 (E): CA 59.529 59.529 57.565 1.964 RESID 20 (E): CB 29.863 29.863 28.378 1.485 RESID 21 (A): N 119.760 119.760 127.047 -7.287 RESID 21 (A): HA 4.354 4.354 4.281 0.073 RESID 21 (A): C 179.291 179.291 177.475 1.816 RESID 21 (A): CA 54.680 54.680 52.899 1.781 RESID 21 (A): CB 19.410 19.410 20.011 -0.601 RESID 22 (I): N 109.751 109.751 116.469 -6.718 RESID 22 (I): HA 5.175 5.175 4.453 0.722 RESID 22 (I): C 175.636 175.636 176.744 -1.108 RESID 22 (I): CA 60.231 60.231 61.124 -0.893 RESID 22 (I): CB 38.445 38.445 37.794 0.651 RESID 23 (T): N 118.763 118.763 119.353 -0.590 RESID 23 (T): HA 3.375 3.375 3.897 -0.522 RESID 23 (T): C 175.159 175.159 176.434 -1.275 RESID 23 (T): CA 68.267 68.267 66.800 1.467 RESID 23 (T): CB 69.564 69.564 68.452 1.112 RESID 24 (K): N 118.723 118.723 119.878 -1.155 RESID 24 (K): HA 3.663 3.663 4.048 -0.385 RESID 24 (K): C 178.421 178.421 179.518 -1.097 RESID 24 (K): CA 61.054 61.054 59.366 1.688 RESID 24 (K): CB 31.781 31.781 31.476 0.305 RESID 25 (Q): N 118.276 118.276 118.679 -0.403 RESID 25 (Q): HA 4.043 4.043 4.181 -0.138 RESID 25 (Q): C 179.248 179.248 179.011 0.237 RESID 25 (Q): CA 59.680 59.680 58.782 0.897 RESID 25 (Q): CB 28.245 28.245 28.766 -0.521 RESID 26 (I): N 122.000 122.000 120.814 1.186 RESID 26 (I): HA 3.769 3.769 3.690 0.079 RESID 26 (I): C 177.797 177.797 177.995 -0.198 RESID 26 (I): CA 62.178 62.178 65.035 -2.857 RESID 26 (I): CB 35.591 35.591 37.988 -2.397 RESID 27 (L): N 119.685 119.685 122.428 -2.743 RESID 27 (L): HA 3.918 3.918 4.021 -0.103 RESID 27 (L): C 178.173 178.173 178.613 -0.440 RESID 27 (L): CA 58.307 58.307 58.201 0.106 RESID 27 (L): CB 41.087 41.087 41.232 -0.145 RESID 28 (A): N 118.927 118.927 119.668 -0.741 RESID 28 (A): HA 3.862 3.862 4.087 -0.225 RESID 28 (A): C 179.693 179.693 178.674 1.019 RESID 28 (A): CA 54.902 54.902 54.604 0.298 RESID 28 (A): CB 18.116 18.116 18.368 -0.252 RESID 29 (Y): N 119.687 119.687 118.226 1.461 RESID 29 (Y): HA 3.922 3.922 4.405 -0.483 RESID 29 (Y): C 178.234 178.234 177.119 1.115 RESID 29 (Y): CA 61.136 61.136 61.036 0.100 RESID 29 (Y): CB 38.376 38.376 40.139 -1.763 RESID 30 (F): N 115.353 115.353 118.086 -2.733 RESID 30 (F): HA 3.929 3.929 4.425 -0.496 RESID 30 (F): C 180.031 180.031 176.981 3.050 RESID 30 (F): CA 61.815 61.815 59.667 2.148 RESID 30 (F): CB 37.951 37.951 38.745 -0.794 RESID 31 (A): N 125.929 125.929 122.244 3.685 RESID 31 (A): HA 4.462 4.462 4.197 0.265 RESID 31 (A): C 178.235 178.235 177.758 0.477 RESID 31 (A): CA 53.794 53.794 53.707 0.087 RESID 31 (A): CB 17.482 17.482 18.081 -0.599 RESID 32 (Q): N 113.541 113.541 116.086 -2.545 RESID 32 (Q): HA 3.956 3.956 3.843 0.113 RESID 32 (Q): C 177.465 177.465 176.876 0.589 RESID 32 (Q): CA 56.959 56.959 57.839 -0.880 RESID 32 (Q): CB 29.085 29.085 28.720 0.365 RESID 33 (F): N 114.638 114.638 115.233 -0.595 RESID 33 (F): HA 4.650 4.650 4.756 -0.106 RESID 33 (F): C 175.848 175.848 175.508 0.340 RESID 33 (F): CA 57.066 57.066 58.949 -1.883 RESID 33 (F): CB 37.930 37.930 40.854 -2.924 RESID 34 (G): N 106.452 106.452 105.997 0.455 RESID 34 (G): C 170.428 170.428 172.138 -1.710 RESID 34 (G): CA 44.564 44.564 43.580 0.984 RESID 35 (E): N 118.228 118.228 119.304 -1.076 RESID 35 (E): HA 4.166 4.166 4.517 -0.351 RESID 35 (E): C 175.939 175.939 174.725 1.214 RESID 35 (E): CA 57.385 57.385 55.946 1.439 RESID 35 (E): CB 30.115 30.115 31.092 -0.977 RESID 36 (I): HA 4.564 4.564 4.215 0.349 RESID 36 (I): C 176.530 176.530 175.211 1.319 RESID 36 (I): CA 59.847 59.847 60.074 -0.227 RESID 36 (I): CB 41.594 41.594 39.844 1.750 RESID 37 (L): N 125.464 125.464 123.097 2.367 RESID 37 (L): HA 4.089 4.089 3.852 0.237 RESID 37 (L): C 178.470 178.470 176.758 1.712 RESID 37 (L): CA 57.114 57.114 55.800 1.314 RESID 37 (L): CB 42.176 42.176 41.341 0.835 RESID 38 (E): N 120.405 120.405 117.988 2.417 RESID 38 (E): HA 4.179 4.179 4.370 -0.191 RESID 38 (E): C 175.620 175.620 175.716 -0.096 RESID 38 (E): CA 58.630 58.630 56.265 2.365 RESID 38 (E): CB 29.551 29.551 31.213 -1.662 RESID 39 (D): N 117.746 117.746 121.608 -3.862 RESID 39 (D): HA 4.502 4.502 4.656 -0.154 RESID 39 (D): C 176.811 176.811 175.920 0.891 RESID 39 (D): CA 53.870 53.870 53.728 0.142 RESID 39 (D): CB 40.381 40.381 39.715 0.666 RESID 40 (L): N 127.180 127.180 124.415 2.765 RESID 40 (L): HA 4.310 4.310 4.222 0.088 RESID 40 (L): C 177.950 177.950 178.096 -0.146 RESID 40 (L): CA 55.104 55.104 56.245 -1.141 RESID 40 (L): CB 41.706 41.706 42.560 -0.854 RESID 41 (E): N 120.599 120.599 116.509 4.090 RESID 41 (E): HA 3.930 3.930 3.978 -0.048 RESID 41 (E): C 178.353 178.353 175.835 2.518 RESID 41 (E): CA 59.238 59.238 58.411 0.827 RESID 41 (E): CB 29.391 29.391 28.580 0.811 RESID 42 (S): N 114.356 114.356 117.165 -2.809 RESID 42 (S): HA 4.209 4.209 4.671 -0.462 RESID 42 (S): C 175.221 175.221 174.068 1.153 RESID 42 (S): CA 60.331 60.331 57.599 2.732 RESID 42 (S): CB 62.849 62.849 63.899 -1.050 RESID 43 (E): N 119.711 119.711 124.276 -4.565 RESID 43 (E): HA 4.286 4.286 4.417 -0.131 RESID 43 (E): C 176.893 176.893 175.864 1.029 RESID 43 (E): CA 57.593 57.593 55.726 1.867 RESID 43 (E): CB 30.441 30.441 29.154 1.287 RESID 44 (L): N 117.788 117.788 114.892 2.896 RESID 44 (L): HA 4.354 4.354 3.911 0.443 RESID 44 (L): C 177.944 177.944 176.996 0.948 RESID 44 (L): CA 54.941 54.941 55.145 -0.203 RESID 44 (L): CB 42.375 42.375 39.922 2.453 RESID 45 (G): N 108.349 108.349 108.552 -0.203 RESID 45 (G): C 173.791 173.791 173.471 0.320 RESID 45 (G): CA 45.637 45.637 44.451 1.186 RESID 46 (D): N 119.869 119.869 116.794 3.075 RESID 46 (D): HA 4.689 4.689 4.562 0.127 RESID 46 (D): C 176.628 176.628 176.894 -0.266 RESID 46 (D): CA 54.021 54.021 54.808 -0.787 RESID 46 (D): CB 41.096 41.096 40.709 0.387 RESID 47 (T): N 113.962 113.962 115.072 -1.110 RESID 47 (T): HA 4.258 4.258 4.159 0.099 RESID 47 (T): C 175.277 175.277 175.961 -0.684 RESID 47 (T): CA 62.715 62.715 62.147 0.568 RESID 47 (T): CB 69.504 69.504 68.494 1.010 RESID 48 (E): N 121.748 121.748 122.727 -0.979 RESID 48 (E): HA 4.235 4.235 4.006 0.229 RESID 48 (E): C 177.221 177.221 178.218 -0.997 RESID 48 (E): CA 57.505 57.505 59.488 -1.983 RESID 48 (E): CB 29.718 29.718 29.266 0.452 RESID 49 (T): N 113.781 113.781 114.419 -0.638 RESID 49 (T): HA 4.160 4.160 3.831 0.329 RESID 49 (T): C 174.979 174.979 174.501 0.478 RESID 49 (T): CA 62.989 62.989 64.766 -1.778 RESID 49 (T): CB 69.198 69.198 68.591 0.607 RESID 50 (M): N 121.133 121.133 116.227 4.906 RESID 50 (M): HA 4.295 4.295 4.556 -0.261 RESID 50 (M): C 175.846 175.846 176.757 -0.911 RESID 50 (M): CA 55.981 55.981 54.130 1.851 RESID 50 (M): CB 32.549 32.549 32.449 0.100 RESID 51 (R): N 120.641 120.641 119.842 0.799 RESID 51 (R): HA 4.338 4.338 4.127 0.211 RESID 51 (R): C 176.213 176.213 176.541 -0.328 RESID 51 (R): CA 55.879 55.879 58.115 -2.236 RESID 51 (R): CB 30.606 30.606 31.177 -0.570 RESID 52 (T): N 116.663 116.663 112.331 4.332 RESID 52 (T): HA 4.564 4.564 4.796 -0.232 RESID 52 (T): C 172.814 172.814 172.479 0.335 RESID 52 (T): CA 59.828 59.828 59.235 0.593 RESID 52 (T): CB 69.498 69.498 69.021 0.477 RESID 53 (P): HA 4.340 4.340 4.298 0.042 RESID 53 (P): C 177.518 177.518 177.241 0.277 RESID 53 (P): CA 63.990 63.990 62.984 1.006 RESID 53 (P): CB 31.917 31.917 31.832 0.085 RESID 54 (G): N 108.804 108.804 112.358 -3.554 RESID 54 (G): C 174.121 174.121 173.061 1.060 RESID 54 (G): CA 45.369 45.369 45.159 0.210 RESID 55 (Y): N 119.872 119.872 120.305 -0.433 RESID 55 (Y): HA 4.360 4.360 4.274 0.086 RESID 55 (Y): C 175.550 175.550 175.703 -0.153 RESID 55 (Y): CA 58.508 58.508 55.743 2.764 RESID 55 (Y): CB 38.907 38.907 40.708 -1.801 RESID 56 (F): N 121.248 121.248 119.657 1.591 RESID 56 (F): HA 4.429 4.429 4.643 -0.214 RESID 56 (F): C 175.354 175.354 175.338 0.016 RESID 56 (F): CA 58.138 58.138 58.962 -0.824 RESID 56 (F): CB 39.513 39.513 39.382 0.131 RESID 57 (F): N 121.226 121.226 114.510 6.716 RESID 57 (F): HA 4.473 4.473 4.913 -0.440 RESID 57 (F): C 175.182 175.182 174.614 0.568 RESID 57 (F): CA 57.826 57.826 56.344 1.482 RESID 57 (F): CB 39.529 39.529 40.286 -0.757 RESID 58 (Q): N 121.160 121.160 120.486 0.674 RESID 58 (Q): HA 4.232 4.232 4.162 0.070 RESID 58 (Q): C 175.287 175.287 175.117 0.170 RESID 58 (Q): CA 55.406 55.406 57.903 -2.497 RESID 58 (Q): CB 29.477 29.477 29.947 -0.470 RESID 59 (Q): N 120.923 120.923 117.307 3.616 RESID 59 (Q): HA 4.286 4.286 4.707 -0.421 RESID 59 (Q): C 175.318 175.318 174.195 1.123 RESID 59 (Q): CA 55.297 55.297 56.051 -0.754 RESID 59 (Q): CB 29.419 29.419 29.868 -0.449 RESID 60 (A): N 126.737 126.737 130.373 -3.636 RESID 60 (A): HA 4.536 4.536 4.922 -0.386 RESID 60 (A): C 175.924 175.924 175.907 0.017 RESID 60 (A): CA 50.682 50.682 49.462 1.220 RESID 60 (A): CB 18.173 18.173 18.963 -0.790 RESID 61 (P): HA 4.404 4.404 4.296 0.108 RESID 61 (P): C 176.902 176.902 177.226 -0.324 RESID 61 (P): CA 63.549 63.549 64.527 -0.978 RESID 61 (P): CB 31.981 31.981 32.129 -0.148 RESID 62 (N): N 116.490 116.490 115.250 1.240 RESID 62 (N): HA 4.600 4.600 4.751 -0.151 RESID 62 (N): C 174.942 174.942 174.850 0.092 RESID 62 (N): CA 53.299 53.299 53.030 0.269 RESID 62 (N): CB 38.021 38.021 38.240 -0.219 RESID 63 (R): N 120.117 120.117 120.288 -0.171 RESID 63 (R): HA 4.361 4.361 4.479 -0.118 RESID 63 (R): C 175.853 175.853 174.420 1.433 RESID 63 (R): CA 55.555 55.555 54.396 1.159 RESID 63 (R): CB 31.085 31.085 32.876 -1.790 RESID 64 (R): N 123.061 123.061 124.310 -1.249 RESID 64 (R): HA 4.300 4.300 4.194 0.106 RESID 64 (R): C 175.995 175.995 176.307 -0.312 RESID 64 (R): CA 56.003 56.003 56.933 -0.930 RESID 64 (R): CB 30.480 30.480 29.408 1.072 RESID 65 (R): N 123.698 123.698 122.865 0.833 RESID 65 (R): HA 4.576 4.576 3.636 0.940 RESID 65 (R): C 176.085 176.085 177.015 -0.930 RESID 65 (R): CA 55.448 55.448 58.219 -2.771 RESID 65 (R): CB 31.155 31.155 30.419 0.736 RESID 66 (I): N 120.928 120.928 119.216 1.712 RESID 66 (I): HA 4.435 4.435 4.218 0.217 RESID 66 (I): C 175.488 175.488 176.045 -0.557 RESID 66 (I): CA 60.214 60.214 62.206 -1.992 RESID 66 (I): CB 40.154 40.154 38.914 1.240 RESID 67 (S): N 119.534 119.534 122.369 -2.835 RESID 67 (S): HA 4.431 4.431 4.418 0.013 RESID 67 (S): C 174.034 174.034 174.685 -0.651 RESID 67 (S): CA 58.599 58.599 60.637 -2.038 RESID 67 (S): CB 63.499 63.499 63.529 -0.030 RESID 68 (R): N 124.936 124.936 121.740 3.196 RESID 68 (R): HA 4.575 4.575 4.432 0.143 RESID 68 (R): C 175.967 175.967 175.291 0.676 RESID 68 (R): CA 55.454 55.454 55.739 -0.285 RESID 68 (R): CB 32.473 32.473 31.440 1.033 RESID 69 (E): N 136.462 136.462 124.052 12.410 RESID 69 (E): HA 4.505 4.505 4.287 0.218 RESID 69 (E): C 174.852 174.852 175.277 -0.425 RESID 69 (E): CA 56.194 56.194 56.180 0.014 RESID 69 (E): CB 29.801 29.801 30.594 -0.793 RESID 70 (H): N 120.728 120.728 116.880 3.848 RESID 70 (H): HA 3.736 3.736 4.250 -0.514 RESID 70 (H): C 171.455 171.455 174.106 -2.651 RESID 70 (H): CA 54.574 54.574 54.416 0.158 RESID 70 (H): CB 31.116 31.116 31.962 -0.846 RESID 71 (G): N 108.698 108.698 108.472 0.226 RESID 71 (G): C 174.611 174.611 173.993 0.618 RESID 71 (G): CA 43.064 43.064 45.721 -2.657 RESID 72 (R): N 123.350 123.350 114.317 9.033 RESID 72 (R): HA 4.195 4.195 4.433 -0.238 RESID 72 (R): C 178.495 178.495 175.144 3.351 RESID 72 (R): CA 60.196 60.196 56.896 3.300 RESID 72 (R): CB 30.822 30.822 30.508 0.315 RESID 73 (T): N 103.467 103.467 110.793 -7.326 RESID 73 (T): HA 4.196 4.196 4.564 -0.368 RESID 73 (T): C 171.300 171.300 172.726 -1.426 RESID 73 (T): CA 59.336 59.336 60.760 -1.424 RESID 73 (T): CB 69.837 69.837 69.599 0.238 RESID 74 (W): N 112.582 112.582 119.907 -7.325 RESID 74 (W): HA 5.707 5.707 5.862 -0.155 RESID 74 (W): C 176.667 176.667 174.102 2.565 RESID 74 (W): CA 54.882 54.882 54.791 0.091 RESID 74 (W): CB 32.860 32.860 32.270 0.590 RESID 75 (T): N 114.629 114.629 117.071 -2.442 RESID 75 (T): HA 4.594 4.594 4.882 -0.288 RESID 75 (T): C 170.237 170.237 173.553 -3.316 RESID 75 (T): CA 61.354 61.354 61.638 -0.284 RESID 75 (T): CB 69.887 69.887 72.715 -2.828 RESID 76 (K): N 130.596 130.596 128.257 2.339 RESID 76 (K): HA 5.722 5.722 5.124 0.598 RESID 76 (K): C 177.934 177.934 175.996 1.938 RESID 76 (K): CA 56.040 56.040 55.877 0.163 RESID 76 (K): CB 35.170 35.170 33.649 1.521 RESID 77 (L): N 128.006 128.006 130.020 -2.014 RESID 77 (L): HA 4.287 4.287 4.577 -0.290 RESID 77 (L): C 174.557 174.557 175.438 -0.881 RESID 77 (L): CA 55.298 55.298 53.707 1.591 RESID 77 (L): CB 46.100 46.100 42.683 3.417 RESID 78 (T): N 123.666 123.666 122.049 1.617 RESID 78 (T): HA 4.435 4.435 4.538 -0.103 RESID 78 (T): C 174.067 174.067 174.342 -0.275 RESID 78 (T): CA 62.500 62.500 61.603 0.897 RESID 78 (T): CB 67.902 67.902 68.517 -0.615 RESID 79 (Y): N 125.290 125.290 127.355 -2.065 RESID 79 (Y): HA 4.952 4.952 4.406 0.546 RESID 79 (Y): C 176.523 176.523 176.307 0.216 RESID 79 (Y): CA 59.379 59.379 59.187 0.192 RESID 79 (Y): CB 39.819 39.819 38.762 1.057 RESID 80 (A): N 121.971 121.971 119.778 2.193 RESID 80 (A): HA 4.060 4.060 4.070 -0.010 RESID 80 (A): C 177.255 177.255 176.473 0.782 RESID 80 (A): CA 53.930 53.930 53.174 0.756 RESID 80 (A): CB 19.186 19.186 17.196 1.990 RESID 81 (N): N 112.786 112.786 113.520 -0.734 RESID 81 (N): HA 5.097 5.097 4.892 0.205 RESID 81 (N): C 175.438 175.438 175.326 0.112 RESID 81 (N): CA 51.488 51.488 51.150 0.338 RESID 81 (N): CB 41.430 41.430 41.368 0.062 RESID 82 (H): N 123.560 123.560 117.049 6.511 RESID 82 (H): HA 4.287 4.287 4.415 -0.128 RESID 82 (H): C 176.494 176.494 176.010 0.484 RESID 82 (H): CA 59.091 59.091 58.422 0.669 RESID 82 (H): CB 28.563 28.563 29.500 -0.937 RESID 83 (S): N 114.623 114.623 117.169 -2.546 RESID 83 (S): HA 4.095 4.095 3.857 0.238 RESID 83 (S): C 177.619 177.619 176.362 1.257 RESID 83 (S): CA 61.637 61.637 60.869 0.768 RESID 83 (S): CB 61.644 61.644 62.761 -1.117 RESID 84 (S): N 120.863 120.863 116.178 4.685 RESID 84 (S): HA 3.935 3.935 3.813 0.122 RESID 84 (S): C 173.466 173.466 175.434 -1.968 RESID 84 (S): CA 62.250 62.250 60.051 2.199 RESID 84 (S): CB 62.700 62.700 61.916 0.784 RESID 85 (Y): N 122.263 122.263 124.631 -2.368 RESID 85 (Y): HA 3.769 3.769 4.090 -0.321 RESID 85 (Y): C 175.010 175.010 177.995 -2.985 RESID 85 (Y): CA 60.673 60.673 61.738 -1.065 RESID 85 (Y): CB 37.625 37.625 38.285 -0.660 RESID 86 (L): N 117.366 117.366 119.180 -1.814 RESID 86 (L): HA 3.537 3.537 3.905 -0.368 RESID 86 (L): C 179.942 179.942 179.189 0.753 RESID 86 (L): CA 57.269 57.269 57.908 -0.639 RESID 86 (L): CB 41.694 41.694 41.448 0.246 RESID 87 (R): N 118.578 118.578 120.001 -1.423 RESID 87 (R): HA 3.848 3.848 4.025 -0.177 RESID 87 (R): C 178.784 178.784 178.175 0.609 RESID 87 (R): CA 57.441 57.441 58.050 -0.609 RESID 87 (R): CB 28.941 28.941 29.466 -0.525 RESID 88 (A): N 123.868 123.868 120.385 3.483 RESID 88 (A): HA 3.543 3.543 4.343 -0.800 RESID 88 (A): C 179.517 179.517 178.214 1.303 RESID 88 (A): CA 55.414 55.414 53.407 2.007 RESID 88 (A): CB 18.142 18.142 18.539 -0.397 RESID 89 (L): N 114.573 114.573 117.926 -3.353 RESID 89 (L): HA 3.924 3.924 4.373 -0.449 RESID 89 (L): C 180.088 180.088 177.385 2.703 RESID 89 (L): CA 57.417 57.417 54.669 2.748 RESID 89 (L): CB 41.886 41.886 41.534 0.352 RESID 90 (R): N 116.735 116.735 120.659 -3.924 RESID 90 (R): HA 4.132 4.132 4.064 0.068 RESID 90 (R): C 177.429 177.429 175.542 1.887 RESID 90 (R): CA 57.799 57.799 56.704 1.095 RESID 90 (R): CB 29.834 29.834 30.572 -0.738 RESID 91 (E): N 115.787 115.787 123.851 -8.064 RESID 91 (E): HA 4.147 4.147 4.564 -0.417 RESID 91 (E): C 176.303 176.303 174.980 1.323 RESID 91 (E): CA 55.336 55.336 56.855 -1.519 RESID 91 (E): CB 29.705 29.705 29.917 -0.212 RESID 92 (H): N 118.997 118.997 123.843 -4.846 RESID 92 (H): HA 4.271 4.271 4.796 -0.525 RESID 92 (H): C 176.823 176.823 175.532 1.291 RESID 92 (H): CA 59.453 59.453 56.231 3.222 RESID 92 (H): CB 30.812 30.812 30.552 0.261 RESID 93 (G): N 116.944 116.944 110.312 6.632 RESID 93 (G): C 174.512 174.512 174.074 0.438 RESID 93 (G): CA 44.976 44.976 45.027 -0.051 RESID 94 (T): N 117.838 117.838 118.408 -0.570 RESID 94 (T): HA 4.059 4.059 4.303 -0.244 RESID 94 (T): C 172.656 172.656 173.711 -1.055 RESID 94 (T): CA 63.330 63.330 63.220 0.110 RESID 94 (T): CB 69.936 69.936 68.489 1.447 RESID 95 (I): N 124.155 124.155 127.053 -2.898 RESID 95 (I): HA 4.388 4.388 4.128 0.260 RESID 95 (I): C 175.534 175.534 175.280 0.254 RESID 95 (I): CA 59.777 59.777 61.467 -1.690 RESID 95 (I): CB 35.990 35.990 38.339 -2.349 RESID 96 (Y): N 130.370 130.370 128.657 1.713 RESID 96 (Y): HA 4.563 4.563 4.767 -0.204 RESID 96 (Y): C 174.539 174.539 175.566 -1.027 RESID 96 (Y): CA 57.456 57.456 58.232 -0.776 RESID 96 (Y): CB 41.727 41.727 41.593 0.134 RESID 97 (C): N 123.936 123.936 123.073 0.863 RESID 97 (C): HA 3.658 3.658 4.082 -0.424 RESID 97 (C): C 175.798 175.798 174.954 0.844 RESID 97 (C): CA 60.821 60.821 60.075 0.746 RESID 97 (C): CB 25.479 25.479 26.155 -0.676 RESID 98 (G): N 103.268 103.268 104.630 -1.362 RESID 98 (G): C 173.270 173.270 173.064 0.206 RESID 98 (G): CA 45.312 45.312 44.885 0.427 RESID 99 (A): N 123.511 123.511 123.633 -0.122 RESID 99 (A): HA 4.695 4.695 4.726 -0.031 RESID 99 (A): C 175.215 175.215 175.651 -0.436 RESID 99 (A): CA 50.778 50.778 50.714 0.064 RESID 99 (A): CB 21.755 21.755 21.582 0.173 RESID 100 (A): N 124.957 124.957 125.802 -0.845 RESID 100 (A): HA 4.633 4.633 5.100 -0.467 RESID 100 (A): C 177.477 177.477 177.826 -0.349 RESID 100 (A): CA 51.523 51.523 51.590 -0.067 RESID 100 (A): CB 18.169 18.169 18.420 -0.251 RESID 101 (I): N 121.598 121.598 121.416 0.182 RESID 101 (I): HA 4.455 4.455 4.276 0.179 RESID 101 (I): C 175.956 175.956 174.555 1.401 RESID 101 (I): CA 59.964 59.964 60.445 -0.481 RESID 101 (I): CB 39.835 39.835 38.946 0.889 RESID 102 (G): N 113.717 113.717 107.065 6.652 RESID 102 (G): C 172.857 172.857 171.364 1.493 RESID 102 (G): CA 42.444 42.444 44.499 -2.055 RESID 103 (C): HA 5.534 5.534 5.655 -0.121 RESID 103 (C): C 172.624 172.624 173.256 -0.632 RESID 103 (C): CA 58.703 58.703 57.040 1.663 RESID 103 (C): CB 27.343 27.343 30.699 -3.356 RESID 104 (V): N 118.519 118.519 122.820 -4.301 RESID 104 (V): HA 4.905 4.905 4.895 0.010 RESID 104 (V): C 172.705 172.705 173.202 -0.497 RESID 104 (V): CA 57.413 57.413 57.890 -0.477 RESID 104 (V): CB 33.103 33.103 33.557 -0.454 RESID 105 (P): HA 4.615 4.615 4.470 0.145 RESID 105 (P): C 176.557 176.557 175.909 0.648 RESID 105 (P): CA 63.554 63.554 63.316 0.238 RESID 105 (P): CB 32.666 32.666 32.267 0.400 RESID 106 (Y): N 121.923 121.923 124.221 -2.298 RESID 106 (Y): HA 3.830 3.830 4.314 -0.484 RESID 106 (Y): C 174.643 174.643 175.268 -0.625 RESID 106 (Y): CA 61.018 61.018 60.174 0.844 RESID 106 (Y): CB 39.387 39.387 39.127 0.260 RESID 107 (K): N 124.087 124.087 127.484 -3.397 RESID 107 (K): HA 4.181 4.181 4.500 -0.319 RESID 107 (K): C 176.443 176.443 175.963 0.480 RESID 107 (K): CA 54.777 54.777 54.251 0.526 RESID 107 (K): CB 35.925 35.925 34.784 1.141 RESID 108 (H): N 124.171 124.171 124.621 -0.450 RESID 108 (H): HA 3.960 3.960 3.970 -0.010 RESID 108 (H): C 176.998 176.998 176.767 0.231 RESID 108 (H): CA 59.599 59.599 59.130 0.469 RESID 108 (H): CB 28.548 28.548 29.324 -0.776 RESID 109 (E): N 118.941 118.941 120.152 -1.211 RESID 109 (E): HA 3.913 3.913 3.930 -0.017 RESID 109 (E): C 177.738 177.738 178.827 -1.089 RESID 109 (E): CA 59.337 59.337 58.484 0.853 RESID 109 (E): CB 28.719 28.719 29.050 -0.332 RESID 110 (L): N 118.555 118.555 120.916 -2.361 RESID 110 (L): HA 4.001 4.001 3.829 0.172 RESID 110 (L): C 177.872 177.872 178.055 -0.183 RESID 110 (L): CA 56.373 56.373 57.459 -1.087 RESID 110 (L): CB 41.955 41.955 41.333 0.622 RESID 111 (I): N 117.129 117.129 118.404 -1.275 RESID 111 (I): HA 2.970 2.970 3.022 -0.052 RESID 111 (I): C 178.773 178.773 178.014 0.759 RESID 111 (I): CA 62.738 62.738 63.634 -0.896 RESID 111 (I): CB 35.418 35.418 36.037 -0.619 RESID 112 (S): N 116.165 116.165 116.021 0.144 RESID 112 (S): HA 4.000 4.000 4.049 -0.049 RESID 112 (S): C 176.313 176.313 176.800 -0.487 RESID 112 (S): CA 61.433 61.433 61.902 -0.469 RESID 112 (S): CB 62.188 62.188 62.768 -0.580 RESID 113 (E): N 120.732 120.732 122.316 -1.584 RESID 113 (E): HA 3.986 3.986 4.027 -0.041 RESID 113 (E): C 178.799 178.799 178.983 -0.184 RESID 113 (E): CA 58.521 58.521 58.794 -0.273 RESID 113 (E): CB 29.382 29.382 29.226 0.156 RESID 114 (L): N 119.452 119.452 120.287 -0.835 RESID 114 (L): HA 3.723 3.723 3.780 -0.057 RESID 114 (L): C 179.184 179.184 178.910 0.274 RESID 114 (L): CA 56.684 56.684 57.730 -1.046 RESID 114 (L): CB 39.987 39.987 41.426 -1.439 RESID 115 (S): N 112.708 112.708 114.304 -1.596 RESID 115 (S): HA 4.615 4.615 4.318 0.297 RESID 115 (S): C 174.994 174.994 177.063 -2.069 RESID 115 (S): CA 59.706 59.706 61.982 -2.276 RESID 115 (S): CB 63.512 63.512 62.928 0.584 RESID 116 (R): N 121.600 121.600 119.705 1.895 RESID 116 (R): HA 4.241 4.241 4.098 0.143 RESID 116 (R): C 176.893 176.893 178.018 -1.125 RESID 116 (R): CA 57.022 57.022 59.008 -1.986 RESID 116 (R): CB 30.163 30.163 30.778 -0.615 RESID 117 (E): N 120.450 120.450 114.713 5.737 RESID 117 (E): HA 4.240 4.240 4.461 -0.221 RESID 117 (E): C 177.260 177.260 176.352 0.908 RESID 117 (E): CA 57.042 57.042 56.987 0.055 RESID 117 (E): CB 29.763 29.763 32.685 -2.922 RESID 118 (G): N 108.905 108.905 108.920 -0.015 RESID 118 (G): C 174.225 174.225 174.164 0.061 RESID 118 (G): CA 45.383 45.383 45.880 -0.497 RESID 119 (H): N 117.625 117.625 121.126 -3.501 RESID 119 (H): HA 4.659 4.659 4.611 0.048 RESID 119 (H): C 174.439 174.439 173.950 0.489 RESID 119 (H): CA 55.413 55.413 55.279 0.134 RESID 119 (H): CB 28.904 28.904 27.819 1.085 RESID 120 (H): N 119.015 119.015 121.078 -2.063 RESID 120 (H): HA 4.672 4.672 4.887 -0.215 RESID 120 (H): C 174.259 174.259 174.808 -0.549 RESID 120 (H): CA 55.321 55.321 55.655 -0.334 RESID 120 (H): CB 29.098 29.098 31.695 -2.597 RESID 121 (H): N 119.872 119.872 124.871 -4.999 RESID 121 (H): HA 4.680 4.680 4.334 0.346 RESID 121 (H): C 174.245 174.245 176.465 -2.220 RESID 121 (H): CA 55.389 55.389 57.730 -2.341 RESID 121 (H): CB 29.259 29.259 31.262 -2.003 RESID 122 (H): N 120.597 120.597 117.711 2.886 RESID 122 (H): HA 4.687 4.687 4.185 0.502 RESID 122 (H): C 174.101 174.101 175.055 -0.954 RESID 122 (H): CA 55.386 55.386 58.777 -3.391 RESID 122 (H): CB 29.349 29.349 28.790 0.559 RESID 123 (H): N 120.680 120.680 116.989 3.691 RESID 123 (H): HA 4.656 4.656 4.506 0.150 RESID 123 (H): C 173.591 173.591 175.561 -1.970 RESID 123 (H): CA 55.563 55.563 55.973 -0.410 RESID 123 (H): CB 29.456 29.456 32.057 -2.601 N HA C CA CB H RESID 3 (L): 0.077 -0.042 0.047 0.011 0.174 ----- RESID 4 (G): -1.258 ----- 0.788 0.739 ----- ----- RESID 5 (S): -2.554 -0.118 0.454 0.985 -1.872 ----- RESID 6 (E): -0.832 -0.217 0.096 1.244 1.736 ----- RESID 7 (S): 0.832 0.096 0.160 -0.978 0.061 ----- RESID 8 (E): 3.897 -0.119 -0.374 0.200 0.671 ----- RESID 9 (T): 0.348 0.107 -0.569 -2.600 0.372 ----- RESID 10 (G): -0.849 ----- -0.821 -0.955 ----- ----- RESID 11 (N): -7.481 -0.271 0.185 0.404 0.100 ----- RESID 12 (A): -1.326 0.767 0.950 -0.652 1.452 ----- RESID 13 (V): 0.220 0.085 0.864 -0.551 -0.493 ----- RESID 14 (V): -1.071 0.253 -0.619 0.539 0.222 ----- RESID 15 (V): 1.880 0.474 0.811 -0.350 0.629 ----- RESID 16 (F): 2.246 0.482 -0.025 0.587 -0.047 ----- RESID 17 (G): -2.050 ----- 0.947 -0.337 ----- ----- RESID 18 (Y): -0.756 -0.122 0.852 -2.890 0.352 ----- RESID 19 (R): -1.945 -0.280 1.941 0.647 -2.665 ----- RESID 20 (E): 3.092 -0.112 5.139 1.964 1.485 ----- RESID 21 (A): -7.287 0.073 1.816 1.781 -0.601 ----- RESID 22 (I): -6.718 0.722 -1.108 -0.893 0.651 ----- RESID 23 (T): -0.590 -0.522 -1.275 1.467 1.112 ----- RESID 24 (K): -1.155 -0.385 -1.097 1.688 0.305 ----- RESID 25 (Q): -0.403 -0.138 0.237 0.897 -0.521 ----- RESID 26 (I): 1.186 0.079 -0.198 -2.857 -2.397 ----- RESID 27 (L): -2.743 -0.103 -0.440 0.106 -0.145 ----- RESID 28 (A): -0.741 -0.225 1.019 0.298 -0.252 ----- RESID 29 (Y): 1.461 -0.483 1.115 0.100 -1.763 ----- RESID 30 (F): -2.733 -0.496 3.050 2.148 -0.794 ----- RESID 31 (A): 3.685 0.265 0.477 0.087 -0.599 ----- RESID 32 (Q): -2.545 0.113 0.589 -0.880 0.365 ----- RESID 33 (F): -0.595 -0.106 0.340 -1.883 -2.924 ----- RESID 34 (G): 0.455 ----- -1.710 0.984 ----- ----- RESID 35 (E): -1.076 -0.351 1.214 1.439 -0.977 ----- RESID 36 (I): ----- 0.349 1.319 -0.227 1.750 ----- RESID 37 (L): 2.367 0.237 1.712 1.314 0.835 ----- RESID 38 (E): 2.417 -0.191 -0.096 2.365 -1.662 ----- RESID 39 (D): -3.862 -0.154 0.891 0.142 0.666 ----- RESID 40 (L): 2.765 0.088 -0.146 -1.141 -0.854 ----- RESID 41 (E): 4.090 -0.048 2.518 0.827 0.811 ----- RESID 42 (S): -2.809 -0.462 1.153 2.732 -1.050 ----- RESID 43 (E): -4.565 -0.131 1.029 1.867 1.287 ----- RESID 44 (L): 2.896 0.443 0.948 -0.203 2.453 ----- RESID 45 (G): -0.203 ----- 0.320 1.186 ----- ----- RESID 46 (D): 3.075 0.127 -0.266 -0.787 0.387 ----- RESID 47 (T): -1.110 0.099 -0.684 0.568 1.010 ----- RESID 48 (E): -0.979 0.229 -0.997 -1.983 0.452 ----- RESID 49 (T): -0.638 0.329 0.478 -1.778 0.607 ----- RESID 50 (M): 4.906 -0.261 -0.911 1.851 0.100 ----- RESID 51 (R): 0.799 0.211 -0.328 -2.236 -0.570 ----- RESID 52 (T): 4.332 -0.232 0.335 0.593 0.477 ----- RESID 53 (P): ----- 0.042 0.277 1.006 0.085 ----- RESID 54 (G): -3.554 ----- 1.060 0.210 ----- ----- RESID 55 (Y): -0.433 0.086 -0.153 2.764 -1.801 ----- RESID 56 (F): 1.591 -0.214 0.016 -0.824 0.131 ----- RESID 57 (F): 6.716 -0.440 0.568 1.482 -0.757 ----- RESID 58 (Q): 0.674 0.070 0.170 -2.497 -0.470 ----- RESID 59 (Q): 3.616 -0.421 1.123 -0.754 -0.449 ----- RESID 60 (A): -3.636 -0.386 0.017 1.220 -0.790 ----- RESID 61 (P): ----- 0.108 -0.324 -0.978 -0.148 ----- RESID 62 (N): 1.240 -0.151 0.092 0.269 -0.219 ----- RESID 63 (R): -0.171 -0.118 1.433 1.159 -1.790 ----- RESID 64 (R): -1.249 0.106 -0.312 -0.930 1.072 ----- RESID 65 (R): 0.833 0.940 -0.930 -2.771 0.736 ----- RESID 66 (I): 1.712 0.217 -0.557 -1.992 1.240 ----- RESID 67 (S): -2.835 0.013 -0.651 -2.038 -0.030 ----- RESID 68 (R): 3.196 0.143 0.676 -0.285 1.033 ----- RESID 69 (E): 12.410 0.218 -0.425 0.014 -0.793 ----- RESID 70 (H): 3.848 -0.514 -2.651 0.158 -0.846 ----- RESID 71 (G): 0.226 ----- 0.618 -2.657 ----- ----- RESID 72 (R): 9.033 -0.238 3.351 3.300 0.315 ----- RESID 73 (T): -7.326 -0.368 -1.426 -1.424 0.238 ----- RESID 74 (W): -7.325 -0.155 2.565 0.091 0.590 ----- RESID 75 (T): -2.442 -0.288 -3.316 -0.284 -2.828 ----- RESID 76 (K): 2.339 0.598 1.938 0.163 1.521 ----- RESID 77 (L): -2.014 -0.290 -0.881 1.591 3.417 ----- RESID 78 (T): 1.617 -0.103 -0.275 0.897 -0.615 ----- RESID 79 (Y): -2.065 0.546 0.216 0.192 1.057 ----- RESID 80 (A): 2.193 -0.010 0.782 0.756 1.990 ----- RESID 81 (N): -0.734 0.205 0.112 0.338 0.062 ----- RESID 82 (H): 6.511 -0.128 0.484 0.669 -0.937 ----- RESID 83 (S): -2.546 0.238 1.257 0.768 -1.117 ----- RESID 84 (S): 4.685 0.122 -1.968 2.199 0.784 ----- RESID 85 (Y): -2.368 -0.321 -2.985 -1.065 -0.660 ----- RESID 86 (L): -1.814 -0.368 0.753 -0.639 0.246 ----- RESID 87 (R): -1.423 -0.177 0.609 -0.609 -0.525 ----- RESID 88 (A): 3.483 -0.800 1.303 2.007 -0.397 ----- RESID 89 (L): -3.353 -0.449 2.703 2.748 0.352 ----- RESID 90 (R): -3.924 0.068 1.887 1.095 -0.738 ----- RESID 91 (E): -8.064 -0.417 1.323 -1.519 -0.212 ----- RESID 92 (H): -4.846 -0.525 1.291 3.222 0.261 ----- RESID 93 (G): 6.632 ----- 0.438 -0.051 ----- ----- RESID 94 (T): -0.570 -0.244 -1.055 0.110 1.447 ----- RESID 95 (I): -2.898 0.260 0.254 -1.690 -2.349 ----- RESID 96 (Y): 1.713 -0.204 -1.027 -0.776 0.134 ----- RESID 97 (C): 0.863 -0.424 0.844 0.746 -0.676 ----- RESID 98 (G): -1.362 ----- 0.206 0.427 ----- ----- RESID 99 (A): -0.122 -0.031 -0.436 0.064 0.173 ----- RESID 100 (A): -0.845 -0.467 -0.349 -0.067 -0.251 ----- RESID 101 (I): 0.182 0.179 1.401 -0.481 0.889 ----- RESID 102 (G): 6.652 ----- 1.493 -2.055 ----- ----- RESID 103 (C): ----- -0.121 -0.632 1.663 -3.356 ----- RESID 104 (V): -4.301 0.010 -0.497 -0.477 -0.454 ----- RESID 105 (P): ----- 0.145 0.648 0.238 0.400 ----- RESID 106 (Y): -2.298 -0.484 -0.625 0.844 0.260 ----- RESID 107 (K): -3.397 -0.319 0.480 0.526 1.141 ----- RESID 108 (H): -0.450 -0.010 0.231 0.469 -0.776 ----- RESID 109 (E): -1.211 -0.017 -1.089 0.853 -0.332 ----- RESID 110 (L): -2.361 0.172 -0.183 -1.087 0.622 ----- RESID 111 (I): -1.275 -0.052 0.759 -0.896 -0.619 ----- RESID 112 (S): 0.144 -0.049 -0.487 -0.469 -0.580 ----- RESID 113 (E): -1.584 -0.041 -0.184 -0.273 0.156 ----- RESID 114 (L): -0.835 -0.057 0.274 -1.046 -1.439 ----- RESID 115 (S): -1.596 0.297 -2.069 -2.276 0.584 ----- RESID 116 (R): 1.895 0.143 -1.125 -1.986 -0.615 ----- RESID 117 (E): 5.737 -0.221 0.908 0.055 -2.922 ----- RESID 118 (G): -0.015 ----- 0.061 -0.497 ----- ----- RESID 119 (H): -3.501 0.048 0.489 0.134 1.085 ----- RESID 120 (H): -2.063 -0.215 -0.549 -0.334 -2.597 ----- RESID 121 (H): -4.999 0.346 -2.220 -2.341 -2.003 ----- RESID 122 (H): 2.886 0.502 -0.954 -3.391 0.559 ----- RESID 123 (H): 3.691 0.150 -1.970 -0.410 -2.601 ----- DATA CS_STAT_INFO N RMS: 3.418 ppm Count: 116 Average Difference: 0.132 +/- 3.431 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 122 Average Difference: 0.001 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 122 Average Difference: -0.182 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 122 Average Difference: 0.003 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 111 Average Difference: 0.148 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.872 -0.705 RESID 2 (S): C 170.960 170.960 174.383 -3.423 RESID 2 (S): CA 57.139 57.139 58.086 -0.947 RESID 2 (S): CB 63.027 63.027 64.308 -1.281 RESID 3 (L): N 123.102 123.102 120.699 2.403 RESID 3 (L): HA 4.415 4.415 4.838 -0.423 RESID 3 (L): C 177.886 177.886 177.172 0.714 RESID 3 (L): CA 55.625 55.625 55.107 0.518 RESID 3 (L): CB 42.334 42.334 42.326 0.008 RESID 4 (G): N 110.546 110.546 108.653 1.893 RESID 4 (G): C 174.473 174.473 173.709 0.764 RESID 4 (G): CA 45.270 45.270 44.694 0.576 RESID 5 (S): N 115.839 115.839 116.405 -0.566 RESID 5 (S): HA 4.472 4.472 4.745 -0.273 RESID 5 (S): C 175.085 175.085 174.629 0.456 RESID 5 (S): CA 58.419 58.419 57.571 0.848 RESID 5 (S): CB 63.648 63.648 65.311 -1.663 RESID 6 (E): N 122.855 122.855 121.440 1.415 RESID 6 (E): HA 4.340 4.340 4.322 0.018 RESID 6 (E): C 176.767 176.767 177.007 -0.240 RESID 6 (E): CA 57.020 57.020 56.798 0.222 RESID 6 (E): CB 29.785 29.785 29.759 0.026 RESID 7 (S): N 116.046 116.046 114.607 1.439 RESID 7 (S): HA 4.444 4.444 4.229 0.215 RESID 7 (S): C 174.946 174.946 174.189 0.757 RESID 7 (S): CA 58.587 58.587 59.568 -0.981 RESID 7 (S): CB 63.645 63.645 62.286 1.359 RESID 8 (E): N 122.758 122.758 113.781 8.977 RESID 8 (E): HA 4.372 4.372 3.914 0.458 RESID 8 (E): C 176.929 176.929 175.806 1.123 RESID 8 (E): CA 56.902 56.902 57.900 -0.998 RESID 8 (E): CB 29.837 29.837 28.797 1.040 RESID 9 (T): N 113.221 113.221 113.680 -0.459 RESID 9 (T): HA 4.295 4.295 4.277 0.018 RESID 9 (T): C 175.371 175.371 175.838 -0.467 RESID 9 (T): CA 62.279 62.279 66.236 -3.957 RESID 9 (T): CB 69.828 69.828 69.588 0.240 RESID 10 (G): N 110.774 110.774 110.710 0.064 RESID 10 (G): C 173.283 173.283 174.017 -0.734 RESID 10 (G): CA 45.731 45.731 46.911 -1.180 RESID 11 (N): N 116.215 116.215 122.567 -6.352 RESID 11 (N): HA 4.267 4.267 4.623 -0.356 RESID 11 (N): C 174.352 174.352 173.704 0.648 RESID 11 (N): CA 52.467 52.467 52.663 -0.196 RESID 11 (N): CB 39.483 39.483 38.694 0.789 RESID 12 (A): N 121.979 121.979 122.381 -0.402 RESID 12 (A): HA 5.985 5.985 5.479 0.506 RESID 12 (A): C 177.325 177.325 175.751 1.574 RESID 12 (A): CA 50.537 50.537 50.444 0.093 RESID 12 (A): CB 21.830 21.830 21.936 -0.106 RESID 13 (V): N 116.191 116.191 115.314 0.877 RESID 13 (V): HA 5.326 5.326 4.861 0.465 RESID 13 (V): C 175.275 175.275 174.208 1.067 RESID 13 (V): CA 58.762 58.762 59.663 -0.901 RESID 13 (V): CB 35.161 35.161 35.354 -0.193 RESID 14 (V): N 119.334 119.334 120.914 -1.580 RESID 14 (V): HA 5.238 5.238 4.849 0.389 RESID 14 (V): C 174.716 174.716 175.213 -0.497 RESID 14 (V): CA 61.296 61.296 60.667 0.629 RESID 14 (V): CB 34.380 34.380 32.949 1.431 RESID 15 (V): N 127.812 127.812 127.733 0.079 RESID 15 (V): HA 5.308 5.308 5.222 0.086 RESID 15 (V): C 176.256 176.256 175.135 1.121 RESID 15 (V): CA 60.155 60.155 60.672 -0.517 RESID 15 (V): CB 33.301 33.301 33.581 -0.280 RESID 16 (F): N 122.243 122.243 121.306 0.937 RESID 16 (F): HA 5.919 5.919 5.632 0.287 RESID 16 (F): C 174.623 174.623 174.682 -0.059 RESID 16 (F): CA 56.135 56.135 55.342 0.793 RESID 16 (F): CB 42.093 42.093 42.284 -0.191 RESID 17 (G): N 106.894 106.894 107.512 -0.618 RESID 17 (G): C 174.023 174.023 173.365 0.658 RESID 17 (G): CA 44.961 44.961 45.402 -0.441 RESID 18 (Y): N 115.205 115.205 115.508 -0.303 RESID 18 (Y): HA 4.866 4.866 5.030 -0.164 RESID 18 (Y): C 173.847 173.847 172.984 0.863 RESID 18 (Y): CA 53.165 53.165 55.385 -2.220 RESID 18 (Y): CB 39.831 39.831 39.924 -0.093 RESID 19 (R): N 116.814 116.814 120.234 -3.420 RESID 19 (R): HA 4.455 4.455 4.682 -0.227 RESID 19 (R): C 177.198 177.198 177.587 -0.389 RESID 19 (R): CA 54.928 54.928 54.412 0.516 RESID 19 (R): CB 30.721 30.721 33.483 -2.762 RESID 20 (E): N 125.261 125.261 124.696 0.565 RESID 20 (E): HA 4.057 4.057 3.902 0.155 RESID 20 (E): C 180.643 180.643 177.614 3.029 RESID 20 (E): CA 59.529 59.529 59.629 -0.100 RESID 20 (E): CB 29.863 29.863 29.485 0.378 RESID 21 (A): N 119.760 119.760 117.692 2.068 RESID 21 (A): HA 4.354 4.354 4.189 0.165 RESID 21 (A): C 179.291 179.291 178.429 0.862 RESID 21 (A): CA 54.680 54.680 53.556 1.124 RESID 21 (A): CB 19.410 19.410 18.521 0.889 RESID 22 (I): N 109.751 109.751 112.630 -2.879 RESID 22 (I): HA 5.175 5.175 4.148 1.027 RESID 22 (I): C 175.636 175.636 176.313 -0.677 RESID 22 (I): CA 60.231 60.231 61.672 -1.441 RESID 22 (I): CB 38.445 38.445 36.587 1.858 RESID 23 (T): N 118.763 118.763 118.959 -0.196 RESID 23 (T): HA 3.375 3.375 3.836 -0.461 RESID 23 (T): C 175.159 175.159 176.362 -1.203 RESID 23 (T): CA 68.267 68.267 66.838 1.429 RESID 23 (T): CB 69.564 69.564 68.402 1.162 RESID 24 (K): N 118.723 118.723 117.621 1.102 RESID 24 (K): HA 3.663 3.663 4.172 -0.509 RESID 24 (K): C 178.421 178.421 177.571 0.850 RESID 24 (K): CA 61.054 61.054 58.252 2.802 RESID 24 (K): CB 31.781 31.781 31.732 0.049 RESID 25 (Q): N 118.276 118.276 117.021 1.255 RESID 25 (Q): HA 4.043 4.043 4.278 -0.235 RESID 25 (Q): C 179.248 179.248 178.255 0.993 RESID 25 (Q): CA 59.680 59.680 57.713 1.967 RESID 25 (Q): CB 28.245 28.245 29.824 -1.579 RESID 26 (I): N 122.000 122.000 121.253 0.747 RESID 26 (I): HA 3.769 3.769 3.552 0.217 RESID 26 (I): C 177.797 177.797 177.662 0.135 RESID 26 (I): CA 62.178 62.178 63.563 -1.385 RESID 26 (I): CB 35.591 35.591 36.941 -1.349 RESID 27 (L): N 119.685 119.685 121.128 -1.443 RESID 27 (L): HA 3.918 3.918 3.955 -0.037 RESID 27 (L): C 178.173 178.173 178.498 -0.325 RESID 27 (L): CA 58.307 58.307 57.894 0.413 RESID 27 (L): CB 41.087 41.087 41.663 -0.576 RESID 28 (A): N 118.927 118.927 119.698 -0.771 RESID 28 (A): HA 3.862 3.862 4.042 -0.180 RESID 28 (A): C 179.693 179.693 178.799 0.894 RESID 28 (A): CA 54.902 54.902 54.588 0.314 RESID 28 (A): CB 18.116 18.116 18.209 -0.093 RESID 29 (Y): N 119.687 119.687 118.450 1.237 RESID 29 (Y): HA 3.922 3.922 4.408 -0.486 RESID 29 (Y): C 178.234 178.234 177.073 1.161 RESID 29 (Y): CA 61.136 61.136 60.563 0.573 RESID 29 (Y): CB 38.376 38.376 39.917 -1.541 RESID 30 (F): N 115.353 115.353 117.940 -2.587 RESID 30 (F): HA 3.929 3.929 4.695 -0.766 RESID 30 (F): C 180.031 180.031 177.010 3.021 RESID 30 (F): CA 61.815 61.815 59.373 2.442 RESID 30 (F): CB 37.951 37.951 38.688 -0.737 RESID 31 (A): N 125.929 125.929 122.445 3.484 RESID 31 (A): HA 4.462 4.462 3.982 0.480 RESID 31 (A): C 178.235 178.235 178.713 -0.478 RESID 31 (A): CA 53.794 53.794 54.419 -0.625 RESID 31 (A): CB 17.482 17.482 18.128 -0.646 RESID 32 (Q): N 113.541 113.541 118.177 -4.636 RESID 32 (Q): HA 3.956 3.956 4.051 -0.095 RESID 32 (Q): C 177.465 177.465 178.348 -0.883 RESID 32 (Q): CA 56.959 56.959 58.669 -1.710 RESID 32 (Q): CB 29.085 29.085 28.388 0.697 RESID 33 (F): N 114.638 114.638 116.198 -1.560 RESID 33 (F): HA 4.650 4.650 3.604 1.046 RESID 33 (F): C 175.848 175.848 176.784 -0.936 RESID 33 (F): CA 57.066 57.066 60.244 -3.178 RESID 33 (F): CB 37.930 37.930 39.508 -1.578 RESID 34 (G): N 106.452 106.452 105.579 0.873 RESID 34 (G): C 170.428 170.428 173.423 -2.995 RESID 34 (G): CA 44.564 44.564 44.541 0.023 RESID 35 (E): N 118.228 118.228 124.853 -6.625 RESID 35 (E): HA 4.166 4.166 4.486 -0.320 RESID 35 (E): C 175.939 175.939 176.072 -0.133 RESID 35 (E): CA 57.385 57.385 54.992 2.393 RESID 35 (E): CB 30.115 30.115 28.045 2.070 RESID 36 (I): HA 4.564 4.564 3.778 0.786 RESID 36 (I): C 176.530 176.530 176.107 0.423 RESID 36 (I): CA 59.847 59.847 61.934 -2.087 RESID 36 (I): CB 41.594 41.594 38.282 3.312 RESID 37 (L): N 125.464 125.464 115.849 9.615 RESID 37 (L): HA 4.089 4.089 4.220 -0.131 RESID 37 (L): C 178.470 178.470 176.183 2.287 RESID 37 (L): CA 57.114 57.114 53.014 4.100 RESID 37 (L): CB 42.176 42.176 45.417 -3.241 RESID 38 (E): N 120.405 120.405 120.901 -0.496 RESID 38 (E): HA 4.179 4.179 4.090 0.089 RESID 38 (E): C 175.620 175.620 176.055 -0.435 RESID 38 (E): CA 58.630 58.630 56.687 1.943 RESID 38 (E): CB 29.551 29.551 30.302 -0.751 RESID 39 (D): N 117.746 117.746 118.878 -1.132 RESID 39 (D): HA 4.502 4.502 4.487 0.015 RESID 39 (D): C 176.811 176.811 175.312 1.499 RESID 39 (D): CA 53.870 53.870 55.295 -1.425 RESID 39 (D): CB 40.381 40.381 41.777 -1.396 RESID 40 (L): N 127.180 127.180 124.243 2.937 RESID 40 (L): HA 4.310 4.310 4.278 0.032 RESID 40 (L): C 177.950 177.950 177.219 0.731 RESID 40 (L): CA 55.104 55.104 55.708 -0.604 RESID 40 (L): CB 41.706 41.706 42.814 -1.108 RESID 41 (E): N 120.599 120.599 117.978 2.621 RESID 41 (E): HA 3.930 3.930 3.940 -0.010 RESID 41 (E): C 178.353 178.353 176.111 2.242 RESID 41 (E): CA 59.238 59.238 58.489 0.749 RESID 41 (E): CB 29.391 29.391 28.979 0.412 RESID 42 (S): N 114.356 114.356 114.162 0.194 RESID 42 (S): HA 4.209 4.209 4.701 -0.492 RESID 42 (S): C 175.221 175.221 172.288 2.933 RESID 42 (S): CA 60.331 60.331 57.823 2.508 RESID 42 (S): CB 62.849 62.849 64.555 -1.706 RESID 43 (E): N 119.711 119.711 125.388 -5.677 RESID 43 (E): HA 4.286 4.286 4.546 -0.260 RESID 43 (E): C 176.893 176.893 175.474 1.419 RESID 43 (E): CA 57.593 57.593 55.178 2.415 RESID 43 (E): CB 30.441 30.441 30.505 -0.064 RESID 44 (L): N 117.788 117.788 121.520 -3.732 RESID 44 (L): HA 4.354 4.354 4.483 -0.129 RESID 44 (L): C 177.944 177.944 178.020 -0.076 RESID 44 (L): CA 54.941 54.941 54.723 0.218 RESID 44 (L): CB 42.375 42.375 42.403 -0.028 RESID 45 (G): N 108.349 108.349 110.037 -1.688 RESID 45 (G): C 173.791 173.791 174.429 -0.638 RESID 45 (G): CA 45.637 45.637 46.089 -0.452 RESID 46 (D): N 119.869 119.869 117.871 1.998 RESID 46 (D): HA 4.689 4.689 4.851 -0.162 RESID 46 (D): C 176.628 176.628 175.426 1.202 RESID 46 (D): CA 54.021 54.021 52.957 1.064 RESID 46 (D): CB 41.096 41.096 42.346 -1.250 RESID 47 (T): N 113.962 113.962 112.261 1.701 RESID 47 (T): HA 4.258 4.258 4.012 0.246 RESID 47 (T): C 175.277 175.277 174.894 0.383 RESID 47 (T): CA 62.715 62.715 62.861 -0.146 RESID 47 (T): CB 69.504 69.504 68.311 1.193 RESID 48 (E): N 121.748 121.748 120.221 1.527 RESID 48 (E): HA 4.235 4.235 4.094 0.141 RESID 48 (E): C 177.221 177.221 177.288 -0.067 RESID 48 (E): CA 57.505 57.505 58.858 -1.353 RESID 48 (E): CB 29.718 29.718 29.950 -0.232 RESID 49 (T): N 113.781 113.781 107.965 5.816 RESID 49 (T): HA 4.160 4.160 4.275 -0.115 RESID 49 (T): C 174.979 174.979 175.358 -0.379 RESID 49 (T): CA 62.989 62.989 63.233 -0.244 RESID 49 (T): CB 69.198 69.198 69.014 0.183 RESID 50 (M): N 121.133 121.133 122.520 -1.387 RESID 50 (M): HA 4.295 4.295 4.640 -0.345 RESID 50 (M): C 175.846 175.846 174.524 1.322 RESID 50 (M): CA 55.981 55.981 55.383 0.598 RESID 50 (M): CB 32.549 32.549 32.188 0.361 RESID 51 (R): N 120.641 120.641 122.569 -1.928 RESID 51 (R): HA 4.338 4.338 4.897 -0.559 RESID 51 (R): C 176.213 176.213 175.841 0.372 RESID 51 (R): CA 55.879 55.879 53.118 2.761 RESID 51 (R): CB 30.606 30.606 33.433 -2.827 RESID 52 (T): N 116.663 116.663 119.233 -2.570 RESID 52 (T): HA 4.564 4.564 4.448 0.116 RESID 52 (T): C 172.814 172.814 173.648 -0.834 RESID 52 (T): CA 59.828 59.828 62.785 -2.957 RESID 52 (T): CB 69.498 69.498 68.784 0.715 RESID 53 (P): HA 4.340 4.340 4.352 -0.012 RESID 53 (P): C 177.518 177.518 177.892 -0.374 RESID 53 (P): CA 63.990 63.990 64.121 -0.131 RESID 53 (P): CB 31.917 31.917 31.179 0.738 RESID 54 (G): N 108.804 108.804 112.048 -3.244 RESID 54 (G): C 174.121 174.121 173.505 0.616 RESID 54 (G): CA 45.369 45.369 44.834 0.535 RESID 55 (Y): N 119.872 119.872 120.675 -0.803 RESID 55 (Y): HA 4.360 4.360 4.767 -0.407 RESID 55 (Y): C 175.550 175.550 173.928 1.622 RESID 55 (Y): CA 58.508 58.508 57.173 1.335 RESID 55 (Y): CB 38.907 38.907 39.166 -0.259 RESID 56 (F): N 121.248 121.248 124.848 -3.600 RESID 56 (F): HA 4.429 4.429 4.750 -0.321 RESID 56 (F): C 175.354 175.354 174.882 0.472 RESID 56 (F): CA 58.138 58.138 57.108 1.030 RESID 56 (F): CB 39.513 39.513 40.228 -0.715 RESID 57 (F): N 121.226 121.226 113.785 7.441 RESID 57 (F): HA 4.473 4.473 4.250 0.223 RESID 57 (F): C 175.182 175.182 173.963 1.219 RESID 57 (F): CA 57.826 57.826 57.830 -0.004 RESID 57 (F): CB 39.529 39.529 38.268 1.261 RESID 58 (Q): N 121.160 121.160 119.380 1.780 RESID 58 (Q): HA 4.232 4.232 4.466 -0.234 RESID 58 (Q): C 175.287 175.287 174.784 0.503 RESID 58 (Q): CA 55.406 55.406 55.050 0.355 RESID 58 (Q): CB 29.477 29.477 31.280 -1.803 RESID 59 (Q): N 120.923 120.923 122.809 -1.886 RESID 59 (Q): HA 4.286 4.286 4.679 -0.393 RESID 59 (Q): C 175.318 175.318 174.377 0.941 RESID 59 (Q): CA 55.297 55.297 54.988 0.309 RESID 59 (Q): CB 29.419 29.419 28.546 0.873 RESID 60 (A): N 126.737 126.737 128.368 -1.631 RESID 60 (A): HA 4.536 4.536 4.839 -0.303 RESID 60 (A): C 175.924 175.924 175.065 0.859 RESID 60 (A): CA 50.682 50.682 49.993 0.689 RESID 60 (A): CB 18.173 18.173 20.048 -1.875 RESID 61 (P): HA 4.404 4.404 4.311 0.093 RESID 61 (P): C 176.902 176.902 176.131 0.771 RESID 61 (P): CA 63.549 63.549 65.105 -1.556 RESID 61 (P): CB 31.981 31.981 31.724 0.257 RESID 62 (N): N 116.490 116.490 114.645 1.845 RESID 62 (N): HA 4.600 4.600 4.756 -0.156 RESID 62 (N): C 174.942 174.942 174.168 0.774 RESID 62 (N): CA 53.299 53.299 52.313 0.986 RESID 62 (N): CB 38.021 38.021 37.719 0.302 RESID 63 (R): N 120.117 120.117 121.753 -1.636 RESID 63 (R): HA 4.361 4.361 4.562 -0.201 RESID 63 (R): C 175.853 175.853 175.952 -0.099 RESID 63 (R): CA 55.555 55.555 55.050 0.505 RESID 63 (R): CB 31.085 31.085 29.541 1.544 RESID 64 (R): N 123.061 123.061 128.706 -5.645 RESID 64 (R): HA 4.300 4.300 4.663 -0.363 RESID 64 (R): C 175.995 175.995 176.332 -0.337 RESID 64 (R): CA 56.003 56.003 54.735 1.268 RESID 64 (R): CB 30.480 30.480 28.877 1.603 RESID 65 (R): N 123.698 123.698 122.080 1.618 RESID 65 (R): HA 4.576 4.576 4.221 0.355 RESID 65 (R): C 176.085 176.085 176.959 -0.874 RESID 65 (R): CA 55.448 55.448 58.038 -2.590 RESID 65 (R): CB 31.155 31.155 30.837 0.318 RESID 66 (I): N 120.928 120.928 120.880 0.048 RESID 66 (I): HA 4.435 4.435 3.943 0.492 RESID 66 (I): C 175.488 175.488 175.265 0.223 RESID 66 (I): CA 60.214 60.214 61.093 -0.879 RESID 66 (I): CB 40.154 40.154 38.564 1.590 RESID 67 (S): N 119.534 119.534 122.164 -2.630 RESID 67 (S): HA 4.431 4.431 4.500 -0.069 RESID 67 (S): C 174.034 174.034 173.782 0.252 RESID 67 (S): CA 58.599 58.599 58.877 -0.278 RESID 67 (S): CB 63.499 63.499 63.466 0.033 RESID 68 (R): N 124.936 124.936 120.007 4.929 RESID 68 (R): HA 4.575 4.575 4.530 0.045 RESID 68 (R): C 175.967 175.967 175.533 0.434 RESID 68 (R): CA 55.454 55.454 54.831 0.623 RESID 68 (R): CB 32.473 32.473 30.829 1.644 RESID 69 (E): N 136.462 136.462 122.538 13.924 RESID 69 (E): HA 4.505 4.505 4.285 0.220 RESID 69 (E): C 174.852 174.852 175.505 -0.653 RESID 69 (E): CA 56.194 56.194 56.422 -0.228 RESID 69 (E): CB 29.801 29.801 30.365 -0.564 RESID 70 (H): N 120.728 120.728 117.749 2.979 RESID 70 (H): HA 3.736 3.736 4.216 -0.480 RESID 70 (H): C 171.455 171.455 172.719 -1.264 RESID 70 (H): CA 54.574 54.574 53.949 0.625 RESID 70 (H): CB 31.116 31.116 31.881 -0.765 RESID 71 (G): N 108.698 108.698 107.873 0.825 RESID 71 (G): C 174.611 174.611 172.838 1.773 RESID 71 (G): CA 43.064 43.064 42.779 0.285 RESID 72 (R): N 123.350 123.350 119.649 3.701 RESID 72 (R): HA 4.195 4.195 3.999 0.196 RESID 72 (R): C 178.495 178.495 176.428 2.067 RESID 72 (R): CA 60.196 60.196 59.021 1.175 RESID 72 (R): CB 30.822 30.822 30.687 0.135 RESID 73 (T): N 103.467 103.467 104.926 -1.459 RESID 73 (T): HA 4.196 4.196 4.850 -0.654 RESID 73 (T): C 171.300 171.300 172.748 -1.448 RESID 73 (T): CA 59.336 59.336 60.221 -0.885 RESID 73 (T): CB 69.837 69.837 70.011 -0.174 RESID 74 (W): N 112.582 112.582 120.658 -8.076 RESID 74 (W): HA 5.707 5.707 5.743 -0.036 RESID 74 (W): C 176.667 176.667 173.936 2.731 RESID 74 (W): CA 54.882 54.882 54.643 0.239 RESID 74 (W): CB 32.860 32.860 32.093 0.767 RESID 75 (T): N 114.629 114.629 118.778 -4.149 RESID 75 (T): HA 4.594 4.594 4.579 0.015 RESID 75 (T): C 170.237 170.237 172.869 -2.632 RESID 75 (T): CA 61.354 61.354 61.986 -0.632 RESID 75 (T): CB 69.887 69.887 72.310 -2.423 RESID 76 (K): N 130.596 130.596 128.950 1.646 RESID 76 (K): HA 5.722 5.722 5.120 0.602 RESID 76 (K): C 177.934 177.934 175.697 2.237 RESID 76 (K): CA 56.040 56.040 55.553 0.487 RESID 76 (K): CB 35.170 35.170 33.483 1.687 RESID 77 (L): N 128.006 128.006 129.176 -1.170 RESID 77 (L): HA 4.287 4.287 4.690 -0.403 RESID 77 (L): C 174.557 174.557 175.569 -1.012 RESID 77 (L): CA 55.298 55.298 54.164 1.133 RESID 77 (L): CB 46.100 46.100 43.962 2.138 RESID 78 (T): N 123.666 123.666 119.777 3.889 RESID 78 (T): HA 4.435 4.435 4.741 -0.306 RESID 78 (T): C 174.067 174.067 174.160 -0.093 RESID 78 (T): CA 62.500 62.500 61.783 0.717 RESID 78 (T): CB 67.902 67.902 69.964 -2.062 RESID 79 (Y): N 125.290 125.290 127.267 -1.977 RESID 79 (Y): HA 4.952 4.952 4.431 0.521 RESID 79 (Y): C 176.523 176.523 176.551 -0.028 RESID 79 (Y): CA 59.379 59.379 59.454 -0.075 RESID 79 (Y): CB 39.819 39.819 39.526 0.293 RESID 80 (A): N 121.971 121.971 119.856 2.115 RESID 80 (A): HA 4.060 4.060 4.051 0.009 RESID 80 (A): C 177.255 177.255 176.312 0.943 RESID 80 (A): CA 53.930 53.930 52.971 0.959 RESID 80 (A): CB 19.186 19.186 17.858 1.328 RESID 81 (N): N 112.786 112.786 116.206 -3.420 RESID 81 (N): HA 5.097 5.097 5.042 0.055 RESID 81 (N): C 175.438 175.438 175.108 0.330 RESID 81 (N): CA 51.488 51.488 52.085 -0.597 RESID 81 (N): CB 41.430 41.430 41.365 0.065 RESID 82 (H): N 123.560 123.560 123.642 -0.082 RESID 82 (H): HA 4.287 4.287 4.482 -0.195 RESID 82 (H): C 176.494 176.494 176.776 -0.282 RESID 82 (H): CA 59.091 59.091 60.196 -1.105 RESID 82 (H): CB 28.563 28.563 30.114 -1.551 RESID 83 (S): N 114.623 114.623 115.176 -0.553 RESID 83 (S): HA 4.095 4.095 4.322 -0.227 RESID 83 (S): C 177.619 177.619 176.981 0.638 RESID 83 (S): CA 61.637 61.637 61.777 -0.140 RESID 83 (S): CB 61.644 61.644 62.467 -0.823 RESID 84 (S): N 120.863 120.863 117.470 3.393 RESID 84 (S): HA 3.935 3.935 3.891 0.044 RESID 84 (S): C 173.466 173.466 175.811 -2.345 RESID 84 (S): CA 62.250 62.250 60.483 1.767 RESID 84 (S): CB 62.700 62.700 62.523 0.177 RESID 85 (Y): N 122.263 122.263 123.151 -0.888 RESID 85 (Y): HA 3.769 3.769 4.162 -0.393 RESID 85 (Y): C 175.010 175.010 177.964 -2.954 RESID 85 (Y): CA 60.673 60.673 61.256 -0.583 RESID 85 (Y): CB 37.625 37.625 38.352 -0.727 RESID 86 (L): N 117.366 117.366 119.827 -2.461 RESID 86 (L): HA 3.537 3.537 3.881 -0.344 RESID 86 (L): C 179.942 179.942 178.879 1.063 RESID 86 (L): CA 57.269 57.269 57.149 0.120 RESID 86 (L): CB 41.694 41.694 41.897 -0.203 RESID 87 (R): N 118.578 118.578 117.227 1.351 RESID 87 (R): HA 3.848 3.848 4.078 -0.230 RESID 87 (R): C 178.784 178.784 176.614 2.170 RESID 87 (R): CA 57.441 57.441 57.961 -0.520 RESID 87 (R): CB 28.941 28.941 29.792 -0.851 RESID 88 (A): N 123.868 123.868 118.898 4.970 RESID 88 (A): HA 3.543 3.543 4.428 -0.885 RESID 88 (A): C 179.517 179.517 178.088 1.429 RESID 88 (A): CA 55.414 55.414 52.441 2.974 RESID 88 (A): CB 18.142 18.142 19.035 -0.893 RESID 89 (L): N 114.573 114.573 119.022 -4.449 RESID 89 (L): HA 3.924 3.924 4.021 -0.097 RESID 89 (L): C 180.088 180.088 176.603 3.485 RESID 89 (L): CA 57.417 57.417 56.569 0.848 RESID 89 (L): CB 41.886 41.886 41.800 0.087 RESID 90 (R): N 116.735 116.735 116.235 0.500 RESID 90 (R): HA 4.132 4.132 4.160 -0.028 RESID 90 (R): C 177.429 177.429 176.644 0.785 RESID 90 (R): CA 57.799 57.799 57.498 0.301 RESID 90 (R): CB 29.834 29.834 29.008 0.826 RESID 91 (E): N 115.787 115.787 119.166 -3.379 RESID 91 (E): HA 4.147 4.147 3.891 0.256 RESID 91 (E): C 176.303 176.303 174.959 1.344 RESID 91 (E): CA 55.336 55.336 57.678 -2.342 RESID 91 (E): CB 29.705 29.705 28.624 1.081 RESID 92 (H): N 118.997 118.997 118.513 0.484 RESID 92 (H): HA 4.271 4.271 4.713 -0.442 RESID 92 (H): C 176.823 176.823 175.819 1.004 RESID 92 (H): CA 59.453 59.453 55.189 4.264 RESID 92 (H): CB 30.812 30.812 29.071 1.741 RESID 93 (G): N 116.944 116.944 113.294 3.650 RESID 93 (G): C 174.512 174.512 174.270 0.242 RESID 93 (G): CA 44.976 44.976 45.436 -0.460 RESID 94 (T): N 117.838 117.838 116.284 1.554 RESID 94 (T): HA 4.059 4.059 4.387 -0.328 RESID 94 (T): C 172.656 172.656 173.157 -0.501 RESID 94 (T): CA 63.330 63.330 63.230 0.100 RESID 94 (T): CB 69.936 69.936 67.908 2.028 RESID 95 (I): N 124.155 124.155 126.324 -2.169 RESID 95 (I): HA 4.388 4.388 4.651 -0.263 RESID 95 (I): C 175.534 175.534 175.018 0.516 RESID 95 (I): CA 59.777 59.777 60.516 -0.739 RESID 95 (I): CB 35.990 35.990 39.863 -3.873 RESID 96 (Y): N 130.370 130.370 128.168 2.202 RESID 96 (Y): HA 4.563 4.563 4.789 -0.226 RESID 96 (Y): C 174.539 174.539 175.864 -1.325 RESID 96 (Y): CA 57.456 57.456 57.916 -0.460 RESID 96 (Y): CB 41.727 41.727 41.886 -0.159 RESID 97 (C): N 123.936 123.936 126.637 -2.701 RESID 97 (C): HA 3.658 3.658 3.942 -0.284 RESID 97 (C): C 175.798 175.798 175.350 0.448 RESID 97 (C): CA 60.821 60.821 60.185 0.636 RESID 97 (C): CB 25.479 25.479 26.430 -0.951 RESID 98 (G): N 103.268 103.268 106.165 -2.897 RESID 98 (G): C 173.270 173.270 172.992 0.278 RESID 98 (G): CA 45.312 45.312 44.751 0.561 RESID 99 (A): N 123.511 123.511 122.445 1.066 RESID 99 (A): HA 4.695 4.695 4.701 -0.006 RESID 99 (A): C 175.215 175.215 175.305 -0.090 RESID 99 (A): CA 50.778 50.778 51.139 -0.361 RESID 99 (A): CB 21.755 21.755 21.789 -0.034 RESID 100 (A): N 124.957 124.957 125.315 -0.358 RESID 100 (A): HA 4.633 4.633 5.254 -0.621 RESID 100 (A): C 177.477 177.477 177.672 -0.195 RESID 100 (A): CA 51.523 51.523 51.106 0.417 RESID 100 (A): CB 18.169 18.169 19.281 -1.112 RESID 101 (I): N 121.598 121.598 120.512 1.086 RESID 101 (I): HA 4.455 4.455 4.399 0.056 RESID 101 (I): C 175.956 175.956 175.380 0.576 RESID 101 (I): CA 59.964 59.964 60.039 -0.075 RESID 101 (I): CB 39.835 39.835 38.772 1.063 RESID 102 (G): N 113.717 113.717 112.422 1.295 RESID 102 (G): C 172.857 172.857 172.692 0.165 RESID 102 (G): CA 42.444 42.444 43.798 -1.354 RESID 103 (C): HA 5.534 5.534 5.444 0.090 RESID 103 (C): C 172.624 172.624 173.896 -1.272 RESID 103 (C): CA 58.703 58.703 56.674 2.029 RESID 103 (C): CB 27.343 27.343 29.133 -1.790 RESID 104 (V): N 118.519 118.519 121.423 -2.904 RESID 104 (V): HA 4.905 4.905 4.807 0.098 RESID 104 (V): C 172.705 172.705 173.042 -0.337 RESID 104 (V): CA 57.413 57.413 58.099 -0.686 RESID 104 (V): CB 33.103 33.103 34.202 -1.099 RESID 105 (P): HA 4.615 4.615 4.684 -0.069 RESID 105 (P): C 176.557 176.557 175.903 0.654 RESID 105 (P): CA 63.554 63.554 62.599 0.955 RESID 105 (P): CB 32.666 32.666 32.457 0.209 RESID 106 (Y): N 121.923 121.923 123.252 -1.329 RESID 106 (Y): HA 3.830 3.830 4.313 -0.483 RESID 106 (Y): C 174.643 174.643 175.014 -0.371 RESID 106 (Y): CA 61.018 61.018 60.272 0.746 RESID 106 (Y): CB 39.387 39.387 38.828 0.559 RESID 107 (K): N 124.087 124.087 127.328 -3.241 RESID 107 (K): HA 4.181 4.181 4.688 -0.507 RESID 107 (K): C 176.443 176.443 176.219 0.224 RESID 107 (K): CA 54.777 54.777 54.429 0.347 RESID 107 (K): CB 35.925 35.925 34.587 1.338 RESID 108 (H): N 124.171 124.171 124.974 -0.803 RESID 108 (H): HA 3.960 3.960 4.063 -0.103 RESID 108 (H): C 176.998 176.998 176.507 0.491 RESID 108 (H): CA 59.599 59.599 60.298 -0.699 RESID 108 (H): CB 28.548 28.548 30.398 -1.850 RESID 109 (E): N 118.941 118.941 119.551 -0.610 RESID 109 (E): HA 3.913 3.913 3.911 0.002 RESID 109 (E): C 177.738 177.738 177.555 0.183 RESID 109 (E): CA 59.337 59.337 59.225 0.112 RESID 109 (E): CB 28.719 28.719 28.980 -0.261 RESID 110 (L): N 118.555 118.555 120.426 -1.871 RESID 110 (L): HA 4.001 4.001 3.882 0.119 RESID 110 (L): C 177.872 177.872 178.439 -0.567 RESID 110 (L): CA 56.373 56.373 57.869 -1.496 RESID 110 (L): CB 41.955 41.955 41.654 0.301 RESID 111 (I): N 117.129 117.129 118.502 -1.373 RESID 111 (I): HA 2.970 2.970 3.090 -0.120 RESID 111 (I): C 178.773 178.773 177.751 1.022 RESID 111 (I): CA 62.738 62.738 64.440 -1.702 RESID 111 (I): CB 35.418 35.418 36.896 -1.478 RESID 112 (S): N 116.165 116.165 115.353 0.812 RESID 112 (S): HA 4.000 4.000 3.844 0.156 RESID 112 (S): C 176.313 176.313 176.601 -0.288 RESID 112 (S): CA 61.433 61.433 62.122 -0.689 RESID 112 (S): CB 62.188 62.188 62.636 -0.448 RESID 113 (E): N 120.732 120.732 122.167 -1.435 RESID 113 (E): HA 3.986 3.986 3.990 -0.004 RESID 113 (E): C 178.799 178.799 178.703 0.096 RESID 113 (E): CA 58.521 58.521 59.182 -0.661 RESID 113 (E): CB 29.382 29.382 29.459 -0.077 RESID 114 (L): N 119.452 119.452 118.987 0.465 RESID 114 (L): HA 3.723 3.723 3.676 0.047 RESID 114 (L): C 179.184 179.184 179.200 -0.016 RESID 114 (L): CA 56.684 56.684 57.541 -0.857 RESID 114 (L): CB 39.987 39.987 41.011 -1.024 RESID 115 (S): N 112.708 112.708 114.471 -1.763 RESID 115 (S): HA 4.615 4.615 4.256 0.359 RESID 115 (S): C 174.994 174.994 176.199 -1.205 RESID 115 (S): CA 59.706 59.706 60.990 -1.284 RESID 115 (S): CB 63.512 63.512 63.160 0.352 RESID 116 (R): N 121.600 121.600 119.125 2.475 RESID 116 (R): HA 4.241 4.241 4.238 0.003 RESID 116 (R): C 176.893 176.893 176.985 -0.092 RESID 116 (R): CA 57.022 57.022 56.867 0.155 RESID 116 (R): CB 30.163 30.163 31.050 -0.887 RESID 117 (E): N 120.450 120.450 118.669 1.781 RESID 117 (E): HA 4.240 4.240 3.974 0.266 RESID 117 (E): C 177.260 177.260 176.443 0.817 RESID 117 (E): CA 57.042 57.042 57.550 -0.508 RESID 117 (E): CB 29.763 29.763 28.813 0.950 RESID 118 (G): N 108.905 108.905 106.143 2.762 RESID 118 (G): C 174.225 174.225 174.648 -0.423 RESID 118 (G): CA 45.383 45.383 45.277 0.106 RESID 119 (H): N 117.625 117.625 118.009 -0.384 RESID 119 (H): HA 4.659 4.659 4.100 0.559 RESID 119 (H): C 174.439 174.439 175.427 -0.988 RESID 119 (H): CA 55.413 55.413 56.824 -1.411 RESID 119 (H): CB 28.904 28.904 28.412 0.492 RESID 120 (H): N 119.015 119.015 116.915 2.100 RESID 120 (H): HA 4.672 4.672 4.564 0.108 RESID 120 (H): C 174.259 174.259 174.972 -0.713 RESID 120 (H): CA 55.321 55.321 54.944 0.377 RESID 120 (H): CB 29.098 29.098 27.677 1.421 RESID 121 (H): N 119.872 119.872 119.819 0.053 RESID 121 (H): HA 4.680 4.680 3.806 0.874 RESID 121 (H): C 174.245 174.245 173.861 0.384 RESID 121 (H): CA 55.389 55.389 58.252 -2.863 RESID 121 (H): CB 29.259 29.259 28.998 0.261 RESID 122 (H): N 120.597 120.597 116.718 3.879 RESID 122 (H): HA 4.687 4.687 4.579 0.108 RESID 122 (H): C 174.101 174.101 174.499 -0.398 RESID 122 (H): CA 55.386 55.386 56.123 -0.737 RESID 122 (H): CB 29.349 29.349 30.601 -1.252 RESID 123 (H): N 120.680 120.680 119.300 1.380 RESID 123 (H): HA 4.656 4.656 4.337 0.319 RESID 123 (H): C 173.591 173.591 175.340 -1.749 RESID 123 (H): CA 55.563 55.563 57.753 -2.190 RESID 123 (H): CB 29.456 29.456 29.855 -0.399 N HA C CA CB H RESID 3 (L): 2.403 -0.423 0.714 0.518 0.008 ----- RESID 4 (G): 1.893 ----- 0.764 0.576 ----- ----- RESID 5 (S): -0.566 -0.273 0.456 0.848 -1.663 ----- RESID 6 (E): 1.415 0.018 -0.240 0.222 0.026 ----- RESID 7 (S): 1.439 0.215 0.757 -0.981 1.359 ----- RESID 8 (E): 8.977 0.458 1.123 -0.998 1.040 ----- RESID 9 (T): -0.459 0.018 -0.467 -3.957 0.240 ----- RESID 10 (G): 0.064 ----- -0.734 -1.180 ----- ----- RESID 11 (N): -6.352 -0.356 0.648 -0.196 0.789 ----- RESID 12 (A): -0.402 0.506 1.574 0.093 -0.106 ----- RESID 13 (V): 0.877 0.465 1.067 -0.901 -0.193 ----- RESID 14 (V): -1.580 0.389 -0.497 0.629 1.431 ----- RESID 15 (V): 0.079 0.086 1.121 -0.517 -0.280 ----- RESID 16 (F): 0.937 0.287 -0.059 0.793 -0.191 ----- RESID 17 (G): -0.618 ----- 0.658 -0.441 ----- ----- RESID 18 (Y): -0.303 -0.164 0.863 -2.220 -0.093 ----- RESID 19 (R): -3.420 -0.227 -0.389 0.516 -2.762 ----- RESID 20 (E): 0.565 0.155 3.029 -0.100 0.378 ----- RESID 21 (A): 2.068 0.165 0.862 1.124 0.889 ----- RESID 22 (I): -2.879 1.027 -0.677 -1.441 1.858 ----- RESID 23 (T): -0.196 -0.461 -1.203 1.429 1.162 ----- RESID 24 (K): 1.102 -0.509 0.850 2.802 0.049 ----- RESID 25 (Q): 1.255 -0.235 0.993 1.967 -1.579 ----- RESID 26 (I): 0.747 0.217 0.135 -1.385 -1.349 ----- RESID 27 (L): -1.443 -0.037 -0.325 0.413 -0.576 ----- RESID 28 (A): -0.771 -0.180 0.894 0.314 -0.093 ----- RESID 29 (Y): 1.237 -0.486 1.161 0.573 -1.541 ----- RESID 30 (F): -2.587 -0.766 3.021 2.442 -0.737 ----- RESID 31 (A): 3.484 0.480 -0.478 -0.625 -0.646 ----- RESID 32 (Q): -4.636 -0.095 -0.883 -1.710 0.697 ----- RESID 33 (F): -1.560 1.046 -0.936 -3.178 -1.578 ----- RESID 34 (G): 0.873 ----- -2.995 0.023 ----- ----- RESID 35 (E): -6.625 -0.320 -0.133 2.393 2.070 ----- RESID 36 (I): ----- 0.786 0.423 -2.087 3.312 ----- RESID 37 (L): 9.615 -0.131 2.287 4.100 -3.241 ----- RESID 38 (E): -0.496 0.089 -0.435 1.943 -0.751 ----- RESID 39 (D): -1.132 0.015 1.499 -1.425 -1.396 ----- RESID 40 (L): 2.937 0.032 0.731 -0.604 -1.108 ----- RESID 41 (E): 2.621 -0.010 2.242 0.749 0.412 ----- RESID 42 (S): 0.194 -0.492 2.933 2.508 -1.706 ----- RESID 43 (E): -5.677 -0.260 1.419 2.415 -0.064 ----- RESID 44 (L): -3.732 -0.129 -0.076 0.218 -0.028 ----- RESID 45 (G): -1.688 ----- -0.638 -0.452 ----- ----- RESID 46 (D): 1.998 -0.162 1.202 1.064 -1.250 ----- RESID 47 (T): 1.701 0.246 0.383 -0.146 1.193 ----- RESID 48 (E): 1.527 0.141 -0.067 -1.353 -0.232 ----- RESID 49 (T): 5.816 -0.115 -0.379 -0.244 0.183 ----- RESID 50 (M): -1.387 -0.345 1.322 0.598 0.361 ----- RESID 51 (R): -1.928 -0.559 0.372 2.761 -2.827 ----- RESID 52 (T): -2.570 0.116 -0.834 -2.957 0.715 ----- RESID 53 (P): ----- -0.012 -0.374 -0.131 0.738 ----- RESID 54 (G): -3.244 ----- 0.616 0.535 ----- ----- RESID 55 (Y): -0.803 -0.407 1.622 1.335 -0.259 ----- RESID 56 (F): -3.600 -0.321 0.472 1.030 -0.715 ----- RESID 57 (F): 7.441 0.223 1.219 -0.004 1.261 ----- RESID 58 (Q): 1.780 -0.234 0.503 0.355 -1.803 ----- RESID 59 (Q): -1.886 -0.393 0.941 0.309 0.873 ----- RESID 60 (A): -1.631 -0.303 0.859 0.689 -1.875 ----- RESID 61 (P): ----- 0.093 0.771 -1.556 0.257 ----- RESID 62 (N): 1.845 -0.156 0.774 0.986 0.302 ----- RESID 63 (R): -1.636 -0.201 -0.099 0.505 1.544 ----- RESID 64 (R): -5.645 -0.363 -0.337 1.268 1.603 ----- RESID 65 (R): 1.618 0.355 -0.874 -2.590 0.318 ----- RESID 66 (I): 0.048 0.492 0.223 -0.879 1.590 ----- RESID 67 (S): -2.630 -0.069 0.252 -0.278 0.033 ----- RESID 68 (R): 4.929 0.045 0.434 0.623 1.644 ----- RESID 69 (E): 13.924 0.220 -0.653 -0.228 -0.564 ----- RESID 70 (H): 2.979 -0.480 -1.264 0.625 -0.765 ----- RESID 71 (G): 0.825 ----- 1.773 0.285 ----- ----- RESID 72 (R): 3.701 0.196 2.067 1.175 0.135 ----- RESID 73 (T): -1.459 -0.654 -1.448 -0.885 -0.174 ----- RESID 74 (W): -8.076 -0.036 2.731 0.239 0.767 ----- RESID 75 (T): -4.149 0.015 -2.632 -0.632 -2.423 ----- RESID 76 (K): 1.646 0.602 2.237 0.487 1.687 ----- RESID 77 (L): -1.170 -0.403 -1.012 1.133 2.138 ----- RESID 78 (T): 3.889 -0.306 -0.093 0.717 -2.062 ----- RESID 79 (Y): -1.977 0.521 -0.028 -0.075 0.293 ----- RESID 80 (A): 2.115 0.009 0.943 0.959 1.328 ----- RESID 81 (N): -3.420 0.055 0.330 -0.597 0.065 ----- RESID 82 (H): -0.082 -0.195 -0.282 -1.105 -1.551 ----- RESID 83 (S): -0.553 -0.227 0.638 -0.140 -0.823 ----- RESID 84 (S): 3.393 0.044 -2.345 1.767 0.177 ----- RESID 85 (Y): -0.888 -0.393 -2.954 -0.583 -0.727 ----- RESID 86 (L): -2.461 -0.344 1.063 0.120 -0.203 ----- RESID 87 (R): 1.351 -0.230 2.170 -0.520 -0.851 ----- RESID 88 (A): 4.970 -0.885 1.429 2.974 -0.893 ----- RESID 89 (L): -4.449 -0.097 3.485 0.848 0.087 ----- RESID 90 (R): 0.500 -0.028 0.785 0.301 0.826 ----- RESID 91 (E): -3.379 0.256 1.344 -2.342 1.081 ----- RESID 92 (H): 0.484 -0.442 1.004 4.264 1.741 ----- RESID 93 (G): 3.650 ----- 0.242 -0.460 ----- ----- RESID 94 (T): 1.554 -0.328 -0.501 0.100 2.028 ----- RESID 95 (I): -2.169 -0.263 0.516 -0.739 -3.873 ----- RESID 96 (Y): 2.202 -0.226 -1.325 -0.460 -0.159 ----- RESID 97 (C): -2.701 -0.284 0.448 0.636 -0.951 ----- RESID 98 (G): -2.897 ----- 0.278 0.561 ----- ----- RESID 99 (A): 1.066 -0.006 -0.090 -0.361 -0.034 ----- RESID 100 (A): -0.358 -0.621 -0.195 0.417 -1.112 ----- RESID 101 (I): 1.086 0.056 0.576 -0.075 1.063 ----- RESID 102 (G): 1.295 ----- 0.165 -1.354 ----- ----- RESID 103 (C): ----- 0.090 -1.272 2.029 -1.790 ----- RESID 104 (V): -2.904 0.098 -0.337 -0.686 -1.099 ----- RESID 105 (P): ----- -0.069 0.654 0.955 0.209 ----- RESID 106 (Y): -1.329 -0.483 -0.371 0.746 0.559 ----- RESID 107 (K): -3.241 -0.507 0.224 0.347 1.338 ----- RESID 108 (H): -0.803 -0.103 0.491 -0.699 -1.850 ----- RESID 109 (E): -0.610 0.002 0.183 0.112 -0.261 ----- RESID 110 (L): -1.871 0.119 -0.567 -1.496 0.301 ----- RESID 111 (I): -1.373 -0.120 1.022 -1.702 -1.478 ----- RESID 112 (S): 0.812 0.156 -0.288 -0.689 -0.448 ----- RESID 113 (E): -1.435 -0.004 0.096 -0.661 -0.077 ----- RESID 114 (L): 0.465 0.047 -0.016 -0.857 -1.024 ----- RESID 115 (S): -1.763 0.359 -1.205 -1.284 0.352 ----- RESID 116 (R): 2.475 0.003 -0.092 0.155 -0.887 ----- RESID 117 (E): 1.781 0.266 0.817 -0.508 0.950 ----- RESID 118 (G): 2.762 ----- -0.423 0.106 ----- ----- RESID 119 (H): -0.384 0.559 -0.988 -1.411 0.492 ----- RESID 120 (H): 2.100 0.108 -0.713 0.377 1.421 ----- RESID 121 (H): 0.053 0.874 0.384 -2.863 0.261 ----- RESID 122 (H): 3.879 0.108 -0.398 -0.737 -1.252 ----- RESID 123 (H): 1.380 0.319 -1.749 -2.190 -0.399 ----- DATA CS_STAT_INFO N RMS: 3.174 ppm Count: 116 Average Difference: -0.085 +/- 3.186 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 122 Average Difference: -0.002 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.220 ppm Count: 122 Average Difference: -0.258 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 122 Average Difference: -0.019 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 111 Average Difference: 0.108 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.506 -0.339 RESID 2 (S): C 170.960 170.960 174.361 -3.401 RESID 2 (S): CA 57.139 57.139 58.073 -0.934 RESID 2 (S): CB 63.027 63.027 63.645 -0.618 RESID 3 (L): N 123.102 123.102 124.830 -1.728 RESID 3 (L): HA 4.415 4.415 4.256 0.159 RESID 3 (L): C 177.886 177.886 177.406 0.480 RESID 3 (L): CA 55.625 55.625 56.053 -0.428 RESID 3 (L): CB 42.334 42.334 42.269 0.065 RESID 4 (G): N 110.546 110.546 104.568 5.978 RESID 4 (G): C 174.473 174.473 174.544 -0.071 RESID 4 (G): CA 45.270 45.270 44.425 0.845 RESID 5 (S): N 115.839 115.839 115.030 0.809 RESID 5 (S): HA 4.472 4.472 4.204 0.268 RESID 5 (S): C 175.085 175.085 174.629 0.456 RESID 5 (S): CA 58.419 58.419 58.595 -0.176 RESID 5 (S): CB 63.648 63.648 63.468 0.180 RESID 6 (E): N 122.855 122.855 120.785 2.070 RESID 6 (E): HA 4.340 4.340 4.193 0.147 RESID 6 (E): C 176.767 176.767 175.320 1.447 RESID 6 (E): CA 57.020 57.020 56.459 0.561 RESID 6 (E): CB 29.785 29.785 28.775 1.010 RESID 7 (S): N 116.046 116.046 113.819 2.227 RESID 7 (S): HA 4.444 4.444 4.559 -0.115 RESID 7 (S): C 174.946 174.946 174.705 0.241 RESID 7 (S): CA 58.587 58.587 57.419 1.168 RESID 7 (S): CB 63.645 63.645 63.193 0.452 RESID 8 (E): N 122.758 122.758 124.586 -1.828 RESID 8 (E): HA 4.372 4.372 4.183 0.189 RESID 8 (E): C 176.929 176.929 176.912 0.017 RESID 8 (E): CA 56.902 56.902 58.324 -1.422 RESID 8 (E): CB 29.837 29.837 29.881 -0.044 RESID 9 (T): N 113.221 113.221 113.292 -0.071 RESID 9 (T): HA 4.295 4.295 4.209 0.086 RESID 9 (T): C 175.371 175.371 175.648 -0.277 RESID 9 (T): CA 62.279 62.279 63.820 -1.541 RESID 9 (T): CB 69.828 69.828 69.347 0.481 RESID 10 (G): N 110.774 110.774 110.657 0.117 RESID 10 (G): C 173.283 173.283 174.497 -1.214 RESID 10 (G): CA 45.731 45.731 46.869 -1.138 RESID 11 (N): N 116.215 116.215 123.178 -6.963 RESID 11 (N): HA 4.267 4.267 4.349 -0.082 RESID 11 (N): C 174.352 174.352 173.836 0.516 RESID 11 (N): CA 52.467 52.467 52.273 0.194 RESID 11 (N): CB 39.483 39.483 39.366 0.117 RESID 12 (A): N 121.979 121.979 122.962 -0.983 RESID 12 (A): HA 5.985 5.985 5.064 0.921 RESID 12 (A): C 177.325 177.325 176.216 1.109 RESID 12 (A): CA 50.537 50.537 51.093 -0.556 RESID 12 (A): CB 21.830 21.830 21.275 0.555 RESID 13 (V): N 116.191 116.191 116.391 -0.200 RESID 13 (V): HA 5.326 5.326 5.274 0.052 RESID 13 (V): C 175.275 175.275 174.011 1.264 RESID 13 (V): CA 58.762 58.762 59.027 -0.265 RESID 13 (V): CB 35.161 35.161 35.778 -0.617 RESID 14 (V): N 119.334 119.334 122.428 -3.094 RESID 14 (V): HA 5.238 5.238 4.511 0.727 RESID 14 (V): C 174.716 174.716 175.218 -0.502 RESID 14 (V): CA 61.296 61.296 62.027 -0.731 RESID 14 (V): CB 34.380 34.380 32.342 2.038 RESID 15 (V): N 127.812 127.812 128.803 -0.991 RESID 15 (V): HA 5.308 5.308 5.279 0.029 RESID 15 (V): C 176.256 176.256 175.160 1.096 RESID 15 (V): CA 60.155 60.155 61.104 -0.949 RESID 15 (V): CB 33.301 33.301 33.221 0.080 RESID 16 (F): N 122.243 122.243 120.876 1.367 RESID 16 (F): HA 5.919 5.919 5.258 0.661 RESID 16 (F): C 174.623 174.623 175.133 -0.510 RESID 16 (F): CA 56.135 56.135 55.057 1.077 RESID 16 (F): CB 42.093 42.093 42.191 -0.098 RESID 17 (G): N 106.894 106.894 106.073 0.821 RESID 17 (G): C 174.023 174.023 173.493 0.530 RESID 17 (G): CA 44.961 44.961 45.397 -0.436 RESID 18 (Y): N 115.205 115.205 117.080 -1.875 RESID 18 (Y): HA 4.866 4.866 5.006 -0.140 RESID 18 (Y): C 173.847 173.847 173.143 0.704 RESID 18 (Y): CA 53.165 53.165 55.370 -2.205 RESID 18 (Y): CB 39.831 39.831 40.083 -0.252 RESID 19 (R): N 116.814 116.814 118.619 -1.805 RESID 19 (R): HA 4.455 4.455 4.612 -0.157 RESID 19 (R): C 177.198 177.198 175.476 1.722 RESID 19 (R): CA 54.928 54.928 54.212 0.716 RESID 19 (R): CB 30.721 30.721 33.089 -2.368 RESID 20 (E): N 125.261 125.261 121.789 3.472 RESID 20 (E): HA 4.057 4.057 4.194 -0.137 RESID 20 (E): C 180.643 180.643 175.453 5.190 RESID 20 (E): CA 59.529 59.529 57.306 2.223 RESID 20 (E): CB 29.863 29.863 28.684 1.179 RESID 21 (A): N 119.760 119.760 126.568 -6.808 RESID 21 (A): HA 4.354 4.354 4.347 0.007 RESID 21 (A): C 179.291 179.291 177.393 1.898 RESID 21 (A): CA 54.680 54.680 52.865 1.815 RESID 21 (A): CB 19.410 19.410 20.389 -0.979 RESID 22 (I): N 109.751 109.751 116.769 -7.018 RESID 22 (I): HA 5.175 5.175 4.335 0.840 RESID 22 (I): C 175.636 175.636 176.147 -0.511 RESID 22 (I): CA 60.231 60.231 60.135 0.096 RESID 22 (I): CB 38.445 38.445 36.464 1.981 RESID 23 (T): N 118.763 118.763 119.251 -0.488 RESID 23 (T): HA 3.375 3.375 3.833 -0.458 RESID 23 (T): C 175.159 175.159 176.469 -1.310 RESID 23 (T): CA 68.267 68.267 67.659 0.608 RESID 23 (T): CB 69.564 69.564 68.257 1.307 RESID 24 (K): N 118.723 118.723 119.843 -1.120 RESID 24 (K): HA 3.663 3.663 3.985 -0.322 RESID 24 (K): C 178.421 178.421 178.958 -0.537 RESID 24 (K): CA 61.054 61.054 59.614 1.440 RESID 24 (K): CB 31.781 31.781 31.726 0.055 RESID 25 (Q): N 118.276 118.276 118.868 -0.592 RESID 25 (Q): HA 4.043 4.043 4.075 -0.032 RESID 25 (Q): C 179.248 179.248 178.851 0.397 RESID 25 (Q): CA 59.680 59.680 58.821 0.859 RESID 25 (Q): CB 28.245 28.245 28.671 -0.425 RESID 26 (I): N 122.000 122.000 120.135 1.865 RESID 26 (I): HA 3.769 3.769 3.396 0.373 RESID 26 (I): C 177.797 177.797 177.339 0.458 RESID 26 (I): CA 62.178 62.178 63.286 -1.108 RESID 26 (I): CB 35.591 35.591 37.955 -2.364 RESID 27 (L): N 119.685 119.685 122.220 -2.535 RESID 27 (L): HA 3.918 3.918 4.016 -0.098 RESID 27 (L): C 178.173 178.173 177.654 0.519 RESID 27 (L): CA 58.307 58.307 57.728 0.579 RESID 27 (L): CB 41.087 41.087 41.413 -0.326 RESID 28 (A): N 118.927 118.927 119.818 -0.891 RESID 28 (A): HA 3.862 3.862 4.006 -0.144 RESID 28 (A): C 179.693 179.693 178.730 0.963 RESID 28 (A): CA 54.902 54.902 54.712 0.190 RESID 28 (A): CB 18.116 18.116 18.208 -0.092 RESID 29 (Y): N 119.687 119.687 117.713 1.974 RESID 29 (Y): HA 3.922 3.922 4.313 -0.391 RESID 29 (Y): C 178.234 178.234 177.058 1.176 RESID 29 (Y): CA 61.136 61.136 61.064 0.072 RESID 29 (Y): CB 38.376 38.376 39.997 -1.621 RESID 30 (F): N 115.353 115.353 118.315 -2.962 RESID 30 (F): HA 3.929 3.929 4.788 -0.859 RESID 30 (F): C 180.031 180.031 176.863 3.168 RESID 30 (F): CA 61.815 61.815 59.776 2.039 RESID 30 (F): CB 37.951 37.951 38.967 -1.016 RESID 31 (A): N 125.929 125.929 123.089 2.840 RESID 31 (A): HA 4.462 4.462 4.375 0.087 RESID 31 (A): C 178.235 178.235 179.620 -1.385 RESID 31 (A): CA 53.794 53.794 54.806 -1.012 RESID 31 (A): CB 17.482 17.482 18.258 -0.776 RESID 32 (Q): N 113.541 113.541 117.211 -3.670 RESID 32 (Q): HA 3.956 3.956 3.961 -0.005 RESID 32 (Q): C 177.465 177.465 177.641 -0.176 RESID 32 (Q): CA 56.959 56.959 58.032 -1.073 RESID 32 (Q): CB 29.085 29.085 28.200 0.885 RESID 33 (F): N 114.638 114.638 116.736 -2.098 RESID 33 (F): HA 4.650 4.650 4.544 0.106 RESID 33 (F): C 175.848 175.848 176.337 -0.489 RESID 33 (F): CA 57.066 57.066 59.965 -2.899 RESID 33 (F): CB 37.930 37.930 40.734 -2.804 RESID 34 (G): N 106.452 106.452 103.859 2.593 RESID 34 (G): C 170.428 170.428 172.429 -2.001 RESID 34 (G): CA 44.564 44.564 44.905 -0.341 RESID 35 (E): N 118.228 118.228 118.982 -0.754 RESID 35 (E): HA 4.166 4.166 4.374 -0.208 RESID 35 (E): C 175.939 175.939 175.027 0.912 RESID 35 (E): CA 57.385 57.385 56.681 0.704 RESID 35 (E): CB 30.115 30.115 30.447 -0.332 RESID 36 (I): HA 4.564 4.564 4.111 0.453 RESID 36 (I): C 176.530 176.530 177.115 -0.585 RESID 36 (I): CA 59.847 59.847 61.814 -1.967 RESID 36 (I): CB 41.594 41.594 39.465 2.129 RESID 37 (L): N 125.464 125.464 120.070 5.394 RESID 37 (L): HA 4.089 4.089 4.006 0.083 RESID 37 (L): C 178.470 178.470 177.858 0.612 RESID 37 (L): CA 57.114 57.114 58.089 -0.975 RESID 37 (L): CB 42.176 42.176 42.570 -0.394 RESID 38 (E): N 120.405 120.405 113.571 6.834 RESID 38 (E): HA 4.179 4.179 4.385 -0.206 RESID 38 (E): C 175.620 175.620 174.451 1.169 RESID 38 (E): CA 58.630 58.630 55.611 3.019 RESID 38 (E): CB 29.551 29.551 29.663 -0.112 RESID 39 (D): N 117.746 117.746 119.267 -1.521 RESID 39 (D): HA 4.502 4.502 4.557 -0.055 RESID 39 (D): C 176.811 176.811 176.569 0.242 RESID 39 (D): CA 53.870 53.870 54.624 -0.754 RESID 39 (D): CB 40.381 40.381 41.367 -0.986 RESID 40 (L): N 127.180 127.180 116.669 10.511 RESID 40 (L): HA 4.310 4.310 4.677 -0.367 RESID 40 (L): C 177.950 177.950 176.493 1.457 RESID 40 (L): CA 55.104 55.104 55.580 -0.476 RESID 40 (L): CB 41.706 41.706 42.723 -1.017 RESID 41 (E): N 120.599 120.599 119.850 0.749 RESID 41 (E): HA 3.930 3.930 4.348 -0.418 RESID 41 (E): C 178.353 178.353 175.679 2.674 RESID 41 (E): CA 59.238 59.238 55.208 4.030 RESID 41 (E): CB 29.391 29.391 31.516 -2.125 RESID 42 (S): N 114.356 114.356 116.940 -2.584 RESID 42 (S): HA 4.209 4.209 3.881 0.328 RESID 42 (S): C 175.221 175.221 174.647 0.574 RESID 42 (S): CA 60.331 60.331 59.290 1.041 RESID 42 (S): CB 62.849 62.849 63.786 -0.937 RESID 43 (E): N 119.711 119.711 115.392 4.319 RESID 43 (E): HA 4.286 4.286 4.091 0.195 RESID 43 (E): C 176.893 176.893 175.760 1.133 RESID 43 (E): CA 57.593 57.593 57.886 -0.293 RESID 43 (E): CB 30.441 30.441 27.773 2.668 RESID 44 (L): N 117.788 117.788 117.220 0.568 RESID 44 (L): HA 4.354 4.354 4.517 -0.163 RESID 44 (L): C 177.944 177.944 178.574 -0.630 RESID 44 (L): CA 54.941 54.941 55.073 -0.132 RESID 44 (L): CB 42.375 42.375 43.194 -0.819 RESID 45 (G): N 108.349 108.349 108.135 0.214 RESID 45 (G): C 173.791 173.791 174.473 -0.682 RESID 45 (G): CA 45.637 45.637 45.865 -0.228 RESID 46 (D): N 119.869 119.869 123.018 -3.149 RESID 46 (D): HA 4.689 4.689 4.949 -0.260 RESID 46 (D): C 176.628 176.628 176.308 0.320 RESID 46 (D): CA 54.021 54.021 53.780 0.241 RESID 46 (D): CB 41.096 41.096 41.992 -0.896 RESID 47 (T): N 113.962 113.962 111.243 2.719 RESID 47 (T): HA 4.258 4.258 3.971 0.287 RESID 47 (T): C 175.277 175.277 175.264 0.013 RESID 47 (T): CA 62.715 62.715 63.774 -1.059 RESID 47 (T): CB 69.504 69.504 67.601 1.903 RESID 48 (E): N 121.748 121.748 121.424 0.324 RESID 48 (E): HA 4.235 4.235 4.120 0.115 RESID 48 (E): C 177.221 177.221 177.732 -0.511 RESID 48 (E): CA 57.505 57.505 58.991 -1.486 RESID 48 (E): CB 29.718 29.718 29.547 0.171 RESID 49 (T): N 113.781 113.781 109.112 4.669 RESID 49 (T): HA 4.160 4.160 4.276 -0.116 RESID 49 (T): C 174.979 174.979 174.899 0.080 RESID 49 (T): CA 62.989 62.989 63.374 -0.385 RESID 49 (T): CB 69.198 69.198 68.611 0.588 RESID 50 (M): N 121.133 121.133 119.434 1.699 RESID 50 (M): HA 4.295 4.295 4.561 -0.266 RESID 50 (M): C 175.846 175.846 175.396 0.450 RESID 50 (M): CA 55.981 55.981 55.145 0.836 RESID 50 (M): CB 32.549 32.549 33.476 -0.927 RESID 51 (R): N 120.641 120.641 120.733 -0.092 RESID 51 (R): HA 4.338 4.338 4.425 -0.087 RESID 51 (R): C 176.213 176.213 176.093 0.120 RESID 51 (R): CA 55.879 55.879 56.415 -0.536 RESID 51 (R): CB 30.606 30.606 30.529 0.077 RESID 52 (T): N 116.663 116.663 113.975 2.688 RESID 52 (T): HA 4.564 4.564 4.095 0.469 RESID 52 (T): C 172.814 172.814 172.816 -0.002 RESID 52 (T): CA 59.828 59.828 62.995 -3.167 RESID 52 (T): CB 69.498 69.498 67.432 2.066 RESID 53 (P): HA 4.340 4.340 4.436 -0.096 RESID 53 (P): C 177.518 177.518 176.434 1.084 RESID 53 (P): CA 63.990 63.990 63.207 0.783 RESID 53 (P): CB 31.917 31.917 31.635 0.282 RESID 54 (G): N 108.804 108.804 104.393 4.411 RESID 54 (G): C 174.121 174.121 173.187 0.934 RESID 54 (G): CA 45.369 45.369 44.702 0.667 RESID 55 (Y): N 119.872 119.872 118.071 1.801 RESID 55 (Y): HA 4.360 4.360 4.578 -0.218 RESID 55 (Y): C 175.550 175.550 173.569 1.981 RESID 55 (Y): CA 58.508 58.508 56.225 2.283 RESID 55 (Y): CB 38.907 38.907 41.974 -3.067 RESID 56 (F): N 121.248 121.248 116.611 4.637 RESID 56 (F): HA 4.429 4.429 4.908 -0.479 RESID 56 (F): C 175.354 175.354 175.837 -0.483 RESID 56 (F): CA 58.138 58.138 56.633 1.506 RESID 56 (F): CB 39.513 39.513 43.131 -3.618 RESID 57 (F): N 121.226 121.226 118.170 3.056 RESID 57 (F): HA 4.473 4.473 4.626 -0.153 RESID 57 (F): C 175.182 175.182 175.684 -0.502 RESID 57 (F): CA 57.826 57.826 57.714 0.112 RESID 57 (F): CB 39.529 39.529 38.915 0.614 RESID 58 (Q): N 121.160 121.160 120.401 0.759 RESID 58 (Q): HA 4.232 4.232 3.877 0.355 RESID 58 (Q): C 175.287 175.287 176.666 -1.379 RESID 58 (Q): CA 55.406 55.406 56.295 -0.889 RESID 58 (Q): CB 29.477 29.477 27.812 1.665 RESID 59 (Q): N 120.923 120.923 121.753 -0.830 RESID 59 (Q): HA 4.286 4.286 4.197 0.089 RESID 59 (Q): C 175.318 175.318 176.571 -1.253 RESID 59 (Q): CA 55.297 55.297 57.180 -1.883 RESID 59 (Q): CB 29.419 29.419 28.868 0.551 RESID 60 (A): N 126.737 126.737 121.113 5.624 RESID 60 (A): HA 4.536 4.536 4.181 0.355 RESID 60 (A): C 175.924 175.924 175.866 0.058 RESID 60 (A): CA 50.682 50.682 52.233 -1.552 RESID 60 (A): CB 18.173 18.173 17.358 0.815 RESID 61 (P): HA 4.404 4.404 4.369 0.035 RESID 61 (P): C 176.902 176.902 175.974 0.928 RESID 61 (P): CA 63.549 63.549 63.804 -0.255 RESID 61 (P): CB 31.981 31.981 31.488 0.493 RESID 62 (N): N 116.490 116.490 117.969 -1.479 RESID 62 (N): HA 4.600 4.600 4.810 -0.210 RESID 62 (N): C 174.942 174.942 173.508 1.434 RESID 62 (N): CA 53.299 53.299 53.412 -0.113 RESID 62 (N): CB 38.021 38.021 39.200 -1.179 RESID 63 (R): N 120.117 120.117 121.893 -1.776 RESID 63 (R): HA 4.361 4.361 4.716 -0.355 RESID 63 (R): C 175.853 175.853 175.199 0.654 RESID 63 (R): CA 55.555 55.555 55.837 -0.282 RESID 63 (R): CB 31.085 31.085 31.209 -0.124 RESID 64 (R): N 123.061 123.061 123.323 -0.262 RESID 64 (R): HA 4.300 4.300 4.424 -0.124 RESID 64 (R): C 175.995 175.995 175.061 0.934 RESID 64 (R): CA 56.003 56.003 56.475 -0.472 RESID 64 (R): CB 30.480 30.480 30.634 -0.155 RESID 65 (R): N 123.698 123.698 114.099 9.599 RESID 65 (R): HA 4.576 4.576 4.962 -0.386 RESID 65 (R): C 176.085 176.085 175.611 0.474 RESID 65 (R): CA 55.448 55.448 54.418 1.030 RESID 65 (R): CB 31.155 31.155 31.844 -0.689 RESID 66 (I): N 120.928 120.928 116.434 4.494 RESID 66 (I): HA 4.435 4.435 4.000 0.435 RESID 66 (I): C 175.488 175.488 175.637 -0.149 RESID 66 (I): CA 60.214 60.214 63.142 -2.928 RESID 66 (I): CB 40.154 40.154 38.345 1.809 RESID 67 (S): N 119.534 119.534 112.657 6.877 RESID 67 (S): HA 4.431 4.431 4.386 0.045 RESID 67 (S): C 174.034 174.034 173.047 0.987 RESID 67 (S): CA 58.599 58.599 58.817 -0.218 RESID 67 (S): CB 63.499 63.499 63.860 -0.361 RESID 68 (R): N 124.936 124.936 123.391 1.545 RESID 68 (R): HA 4.575 4.575 4.563 0.012 RESID 68 (R): C 175.967 175.967 174.539 1.428 RESID 68 (R): CA 55.454 55.454 55.308 0.146 RESID 68 (R): CB 32.473 32.473 31.731 0.742 RESID 69 (E): N 136.462 136.462 123.555 12.907 RESID 69 (E): HA 4.505 4.505 4.327 0.178 RESID 69 (E): C 174.852 174.852 175.050 -0.198 RESID 69 (E): CA 56.194 56.194 55.845 0.349 RESID 69 (E): CB 29.801 29.801 31.213 -1.412 RESID 70 (H): N 120.728 120.728 118.527 2.201 RESID 70 (H): HA 3.736 3.736 3.984 -0.248 RESID 70 (H): C 171.455 171.455 173.214 -1.759 RESID 70 (H): CA 54.574 54.574 54.196 0.379 RESID 70 (H): CB 31.116 31.116 31.129 -0.013 RESID 71 (G): N 108.698 108.698 110.404 -1.706 RESID 71 (G): C 174.611 174.611 173.993 0.618 RESID 71 (G): CA 43.064 43.064 45.579 -2.515 RESID 72 (R): N 123.350 123.350 119.939 3.411 RESID 72 (R): HA 4.195 4.195 4.544 -0.349 RESID 72 (R): C 178.495 178.495 177.006 1.489 RESID 72 (R): CA 60.196 60.196 54.769 5.427 RESID 72 (R): CB 30.822 30.822 30.420 0.402 RESID 73 (T): N 103.467 103.467 114.441 -10.974 RESID 73 (T): HA 4.196 4.196 4.342 -0.146 RESID 73 (T): C 171.300 171.300 173.302 -2.002 RESID 73 (T): CA 59.336 59.336 62.460 -3.124 RESID 73 (T): CB 69.837 69.837 67.642 2.195 RESID 74 (W): N 112.582 112.582 120.660 -8.078 RESID 74 (W): HA 5.707 5.707 5.394 0.313 RESID 74 (W): C 176.667 176.667 175.070 1.597 RESID 74 (W): CA 54.882 54.882 54.572 0.310 RESID 74 (W): CB 32.860 32.860 31.865 0.995 RESID 75 (T): N 114.629 114.629 119.042 -4.413 RESID 75 (T): HA 4.594 4.594 4.757 -0.163 RESID 75 (T): C 170.237 170.237 173.649 -3.412 RESID 75 (T): CA 61.354 61.354 61.571 -0.217 RESID 75 (T): CB 69.887 69.887 72.014 -2.127 RESID 76 (K): N 130.596 130.596 130.058 0.538 RESID 76 (K): HA 5.722 5.722 4.895 0.827 RESID 76 (K): C 177.934 177.934 175.218 2.716 RESID 76 (K): CA 56.040 56.040 56.260 -0.220 RESID 76 (K): CB 35.170 35.170 33.612 1.558 RESID 77 (L): N 128.006 128.006 129.153 -1.147 RESID 77 (L): HA 4.287 4.287 4.696 -0.409 RESID 77 (L): C 174.557 174.557 174.912 -0.355 RESID 77 (L): CA 55.298 55.298 53.749 1.549 RESID 77 (L): CB 46.100 46.100 44.943 1.157 RESID 78 (T): N 123.666 123.666 124.309 -0.643 RESID 78 (T): HA 4.435 4.435 4.578 -0.143 RESID 78 (T): C 174.067 174.067 174.149 -0.082 RESID 78 (T): CA 62.500 62.500 61.965 0.534 RESID 78 (T): CB 67.902 67.902 68.929 -1.027 RESID 79 (Y): N 125.290 125.290 126.369 -1.079 RESID 79 (Y): HA 4.952 4.952 4.202 0.750 RESID 79 (Y): C 176.523 176.523 177.901 -1.378 RESID 79 (Y): CA 59.379 59.379 61.531 -2.152 RESID 79 (Y): CB 39.819 39.819 38.678 1.141 RESID 80 (A): N 121.971 121.971 119.706 2.265 RESID 80 (A): HA 4.060 4.060 3.955 0.105 RESID 80 (A): C 177.255 177.255 176.312 0.943 RESID 80 (A): CA 53.930 53.930 53.631 0.299 RESID 80 (A): CB 19.186 19.186 17.279 1.907 RESID 81 (N): N 112.786 112.786 118.491 -5.705 RESID 81 (N): HA 5.097 5.097 4.720 0.377 RESID 81 (N): C 175.438 175.438 176.074 -0.636 RESID 81 (N): CA 51.488 51.488 52.806 -1.318 RESID 81 (N): CB 41.430 41.430 39.167 2.263 RESID 82 (H): N 123.560 123.560 124.745 -1.185 RESID 82 (H): HA 4.287 4.287 4.293 -0.006 RESID 82 (H): C 176.494 176.494 177.325 -0.831 RESID 82 (H): CA 59.091 59.091 60.315 -1.224 RESID 82 (H): CB 28.563 28.563 30.225 -1.662 RESID 83 (S): N 114.623 114.623 114.230 0.393 RESID 83 (S): HA 4.095 4.095 4.272 -0.177 RESID 83 (S): C 177.619 177.619 176.747 0.872 RESID 83 (S): CA 61.637 61.637 61.152 0.485 RESID 83 (S): CB 61.644 61.644 62.831 -1.187 RESID 84 (S): N 120.863 120.863 116.170 4.693 RESID 84 (S): HA 3.935 3.935 4.306 -0.371 RESID 84 (S): C 173.466 173.466 175.757 -2.291 RESID 84 (S): CA 62.250 62.250 60.203 2.046 RESID 84 (S): CB 62.700 62.700 63.055 -0.355 RESID 85 (Y): N 122.263 122.263 123.879 -1.616 RESID 85 (Y): HA 3.769 3.769 3.837 -0.068 RESID 85 (Y): C 175.010 175.010 177.598 -2.588 RESID 85 (Y): CA 60.673 60.673 61.331 -0.658 RESID 85 (Y): CB 37.625 37.625 38.304 -0.680 RESID 86 (L): N 117.366 117.366 118.632 -1.266 RESID 86 (L): HA 3.537 3.537 3.770 -0.233 RESID 86 (L): C 179.942 179.942 178.906 1.036 RESID 86 (L): CA 57.269 57.269 57.115 0.154 RESID 86 (L): CB 41.694 41.694 39.950 1.744 RESID 87 (R): N 118.578 118.578 119.796 -1.218 RESID 87 (R): HA 3.848 3.848 3.962 -0.114 RESID 87 (R): C 178.784 178.784 178.062 0.722 RESID 87 (R): CA 57.441 57.441 59.054 -1.613 RESID 87 (R): CB 28.941 28.941 29.979 -1.038 RESID 88 (A): N 123.868 123.868 119.587 4.281 RESID 88 (A): HA 3.543 3.543 4.113 -0.570 RESID 88 (A): C 179.517 179.517 178.011 1.506 RESID 88 (A): CA 55.414 55.414 53.263 2.151 RESID 88 (A): CB 18.142 18.142 18.435 -0.293 RESID 89 (L): N 114.573 114.573 117.368 -2.795 RESID 89 (L): HA 3.924 3.924 4.211 -0.287 RESID 89 (L): C 180.088 180.088 178.323 1.765 RESID 89 (L): CA 57.417 57.417 54.874 2.542 RESID 89 (L): CB 41.886 41.886 40.993 0.893 RESID 90 (R): N 116.735 116.735 119.351 -2.616 RESID 90 (R): HA 4.132 4.132 4.232 -0.100 RESID 90 (R): C 177.429 177.429 175.020 2.409 RESID 90 (R): CA 57.799 57.799 55.626 2.173 RESID 90 (R): CB 29.834 29.834 27.799 2.035 RESID 91 (E): N 115.787 115.787 121.610 -5.823 RESID 91 (E): HA 4.147 4.147 4.187 -0.040 RESID 91 (E): C 176.303 176.303 175.257 1.046 RESID 91 (E): CA 55.336 55.336 56.008 -0.672 RESID 91 (E): CB 29.705 29.705 28.724 0.981 RESID 92 (H): N 118.997 118.997 122.482 -3.485 RESID 92 (H): HA 4.271 4.271 4.689 -0.418 RESID 92 (H): C 176.823 176.823 176.091 0.732 RESID 92 (H): CA 59.453 59.453 56.435 3.018 RESID 92 (H): CB 30.812 30.812 31.194 -0.382 RESID 93 (G): N 116.944 116.944 108.329 8.615 RESID 93 (G): C 174.512 174.512 174.153 0.359 RESID 93 (G): CA 44.976 44.976 45.301 -0.325 RESID 94 (T): N 117.838 117.838 119.807 -1.969 RESID 94 (T): HA 4.059 4.059 4.510 -0.451 RESID 94 (T): C 172.656 172.656 172.953 -0.297 RESID 94 (T): CA 63.330 63.330 62.605 0.725 RESID 94 (T): CB 69.936 69.936 68.159 1.777 RESID 95 (I): N 124.155 124.155 127.176 -3.021 RESID 95 (I): HA 4.388 4.388 4.661 -0.273 RESID 95 (I): C 175.534 175.534 174.861 0.673 RESID 95 (I): CA 59.777 59.777 60.430 -0.653 RESID 95 (I): CB 35.990 35.990 39.983 -3.993 RESID 96 (Y): N 130.370 130.370 128.155 2.215 RESID 96 (Y): HA 4.563 4.563 4.824 -0.261 RESID 96 (Y): C 174.539 174.539 175.860 -1.321 RESID 96 (Y): CA 57.456 57.456 57.888 -0.432 RESID 96 (Y): CB 41.727 41.727 42.003 -0.276 RESID 97 (C): N 123.936 123.936 126.403 -2.467 RESID 97 (C): HA 3.658 3.658 3.921 -0.263 RESID 97 (C): C 175.798 175.798 175.344 0.454 RESID 97 (C): CA 60.821 60.821 59.605 1.216 RESID 97 (C): CB 25.479 25.479 26.708 -1.229 RESID 98 (G): N 103.268 103.268 105.731 -2.463 RESID 98 (G): C 173.270 173.270 172.973 0.297 RESID 98 (G): CA 45.312 45.312 45.023 0.290 RESID 99 (A): N 123.511 123.511 122.718 0.793 RESID 99 (A): HA 4.695 4.695 4.712 -0.017 RESID 99 (A): C 175.215 175.215 175.383 -0.168 RESID 99 (A): CA 50.778 50.778 50.942 -0.164 RESID 99 (A): CB 21.755 21.755 21.747 0.008 RESID 100 (A): N 124.957 124.957 125.848 -0.891 RESID 100 (A): HA 4.633 4.633 5.116 -0.483 RESID 100 (A): C 177.477 177.477 177.765 -0.288 RESID 100 (A): CA 51.523 51.523 50.665 0.858 RESID 100 (A): CB 18.169 18.169 19.299 -1.130 RESID 101 (I): N 121.598 121.598 121.031 0.567 RESID 101 (I): HA 4.455 4.455 4.852 -0.397 RESID 101 (I): C 175.956 175.956 175.220 0.736 RESID 101 (I): CA 59.964 59.964 60.065 -0.100 RESID 101 (I): CB 39.835 39.835 38.479 1.356 RESID 102 (G): N 113.717 113.717 111.837 1.880 RESID 102 (G): C 172.857 172.857 172.576 0.281 RESID 102 (G): CA 42.444 42.444 43.337 -0.893 RESID 103 (C): HA 5.534 5.534 5.468 0.066 RESID 103 (C): C 172.624 172.624 174.210 -1.586 RESID 103 (C): CA 58.703 58.703 57.593 1.110 RESID 103 (C): CB 27.343 27.343 29.636 -2.293 RESID 104 (V): N 118.519 118.519 120.509 -1.990 RESID 104 (V): HA 4.905 4.905 4.878 0.027 RESID 104 (V): C 172.705 172.705 174.190 -1.485 RESID 104 (V): CA 57.413 57.413 57.720 -0.307 RESID 104 (V): CB 33.103 33.103 34.293 -1.190 RESID 105 (P): HA 4.615 4.615 4.710 -0.095 RESID 105 (P): C 176.557 176.557 176.043 0.514 RESID 105 (P): CA 63.554 63.554 62.086 1.468 RESID 105 (P): CB 32.666 32.666 29.577 3.089 RESID 106 (Y): N 121.923 121.923 119.675 2.248 RESID 106 (Y): HA 3.830 3.830 4.104 -0.274 RESID 106 (Y): C 174.643 174.643 173.413 1.230 RESID 106 (Y): CA 61.018 61.018 58.874 2.144 RESID 106 (Y): CB 39.387 39.387 38.291 1.097 RESID 107 (K): N 124.087 124.087 127.696 -3.609 RESID 107 (K): HA 4.181 4.181 4.522 -0.341 RESID 107 (K): C 176.443 176.443 176.026 0.417 RESID 107 (K): CA 54.777 54.777 54.477 0.300 RESID 107 (K): CB 35.925 35.925 35.012 0.913 RESID 108 (H): N 124.171 124.171 124.506 -0.335 RESID 108 (H): HA 3.960 3.960 3.998 -0.038 RESID 108 (H): C 176.998 176.998 176.359 0.639 RESID 108 (H): CA 59.599 59.599 59.374 0.225 RESID 108 (H): CB 28.548 28.548 29.556 -1.008 RESID 109 (E): N 118.941 118.941 120.889 -1.948 RESID 109 (E): HA 3.913 3.913 3.979 -0.066 RESID 109 (E): C 177.738 177.738 178.913 -1.175 RESID 109 (E): CA 59.337 59.337 58.759 0.578 RESID 109 (E): CB 28.719 28.719 28.915 -0.196 RESID 110 (L): N 118.555 118.555 120.846 -2.291 RESID 110 (L): HA 4.001 4.001 3.872 0.129 RESID 110 (L): C 177.872 177.872 178.180 -0.308 RESID 110 (L): CA 56.373 56.373 57.563 -1.190 RESID 110 (L): CB 41.955 41.955 41.372 0.583 RESID 111 (I): N 117.129 117.129 118.780 -1.651 RESID 111 (I): HA 2.970 2.970 3.278 -0.308 RESID 111 (I): C 178.773 178.773 178.397 0.376 RESID 111 (I): CA 62.738 62.738 63.825 -1.087 RESID 111 (I): CB 35.418 35.418 35.892 -0.474 RESID 112 (S): N 116.165 116.165 117.364 -1.199 RESID 112 (S): HA 4.000 4.000 4.165 -0.165 RESID 112 (S): C 176.313 176.313 176.990 -0.677 RESID 112 (S): CA 61.433 61.433 61.600 -0.167 RESID 112 (S): CB 62.188 62.188 62.702 -0.514 RESID 113 (E): N 120.732 120.732 121.788 -1.056 RESID 113 (E): HA 3.986 3.986 4.063 -0.077 RESID 113 (E): C 178.799 178.799 179.113 -0.314 RESID 113 (E): CA 58.521 58.521 58.961 -0.440 RESID 113 (E): CB 29.382 29.382 29.425 -0.043 RESID 114 (L): N 119.452 119.452 118.733 0.719 RESID 114 (L): HA 3.723 3.723 3.849 -0.126 RESID 114 (L): C 179.184 179.184 179.114 0.070 RESID 114 (L): CA 56.684 56.684 57.543 -0.859 RESID 114 (L): CB 39.987 39.987 41.305 -1.318 RESID 115 (S): N 112.708 112.708 114.210 -1.502 RESID 115 (S): HA 4.615 4.615 4.244 0.371 RESID 115 (S): C 174.994 174.994 175.947 -0.953 RESID 115 (S): CA 59.706 59.706 61.007 -1.301 RESID 115 (S): CB 63.512 63.512 63.350 0.162 RESID 116 (R): N 121.600 121.600 120.739 0.861 RESID 116 (R): HA 4.241 4.241 4.108 0.133 RESID 116 (R): C 176.893 176.893 176.727 0.166 RESID 116 (R): CA 57.022 57.022 57.759 -0.737 RESID 116 (R): CB 30.163 30.163 30.835 -0.672 RESID 117 (E): N 120.450 120.450 115.497 4.953 RESID 117 (E): HA 4.240 4.240 3.927 0.313 RESID 117 (E): C 177.260 177.260 175.509 1.751 RESID 117 (E): CA 57.042 57.042 57.303 -0.261 RESID 117 (E): CB 29.763 29.763 27.570 2.193 RESID 118 (G): N 108.905 108.905 106.875 2.030 RESID 118 (G): C 174.225 174.225 172.091 2.134 RESID 118 (G): CA 45.383 45.383 44.845 0.538 RESID 119 (H): N 117.625 117.625 118.931 -1.306 RESID 119 (H): HA 4.659 4.659 4.684 -0.025 RESID 119 (H): C 174.439 174.439 174.360 0.079 RESID 119 (H): CA 55.413 55.413 55.307 0.105 RESID 119 (H): CB 28.904 28.904 32.829 -3.925 RESID 120 (H): N 119.015 119.015 121.359 -2.344 RESID 120 (H): HA 4.672 4.672 4.769 -0.097 RESID 120 (H): C 174.259 174.259 174.796 -0.537 RESID 120 (H): CA 55.321 55.321 56.219 -0.898 RESID 120 (H): CB 29.098 29.098 29.487 -0.389 RESID 121 (H): N 119.872 119.872 122.170 -2.298 RESID 121 (H): HA 4.680 4.680 4.656 0.024 RESID 121 (H): C 174.245 174.245 175.745 -1.500 RESID 121 (H): CA 55.389 55.389 56.035 -0.646 RESID 121 (H): CB 29.259 29.259 30.570 -1.310 RESID 122 (H): N 120.597 120.597 119.937 0.660 RESID 122 (H): HA 4.687 4.687 4.556 0.131 RESID 122 (H): C 174.101 174.101 175.528 -1.427 RESID 122 (H): CA 55.386 55.386 57.998 -2.612 RESID 122 (H): CB 29.349 29.349 30.500 -1.151 RESID 123 (H): N 120.680 120.680 114.982 5.698 RESID 123 (H): HA 4.656 4.656 4.675 -0.019 RESID 123 (H): C 173.591 173.591 174.065 -0.474 RESID 123 (H): CA 55.563 55.563 55.997 -0.434 RESID 123 (H): CB 29.456 29.456 30.250 -0.794 N HA C CA CB H RESID 3 (L): -1.728 0.159 0.480 -0.428 0.065 ----- RESID 4 (G): 5.978 ----- -0.071 0.845 ----- ----- RESID 5 (S): 0.809 0.268 0.456 -0.176 0.180 ----- RESID 6 (E): 2.070 0.147 1.447 0.561 1.010 ----- RESID 7 (S): 2.227 -0.115 0.241 1.168 0.452 ----- RESID 8 (E): -1.828 0.189 0.017 -1.422 -0.044 ----- RESID 9 (T): -0.071 0.086 -0.277 -1.541 0.481 ----- RESID 10 (G): 0.117 ----- -1.214 -1.138 ----- ----- RESID 11 (N): -6.963 -0.082 0.516 0.194 0.117 ----- RESID 12 (A): -0.983 0.921 1.109 -0.556 0.555 ----- RESID 13 (V): -0.200 0.052 1.264 -0.265 -0.617 ----- RESID 14 (V): -3.094 0.727 -0.502 -0.731 2.038 ----- RESID 15 (V): -0.991 0.029 1.096 -0.949 0.080 ----- RESID 16 (F): 1.367 0.661 -0.510 1.077 -0.098 ----- RESID 17 (G): 0.821 ----- 0.530 -0.436 ----- ----- RESID 18 (Y): -1.875 -0.140 0.704 -2.205 -0.252 ----- RESID 19 (R): -1.805 -0.157 1.722 0.716 -2.368 ----- RESID 20 (E): 3.472 -0.137 5.190 2.223 1.179 ----- RESID 21 (A): -6.808 0.007 1.898 1.815 -0.979 ----- RESID 22 (I): -7.018 0.840 -0.511 0.096 1.981 ----- RESID 23 (T): -0.488 -0.458 -1.310 0.608 1.307 ----- RESID 24 (K): -1.120 -0.322 -0.537 1.440 0.055 ----- RESID 25 (Q): -0.592 -0.032 0.397 0.859 -0.425 ----- RESID 26 (I): 1.865 0.373 0.458 -1.108 -2.364 ----- RESID 27 (L): -2.535 -0.098 0.519 0.579 -0.326 ----- RESID 28 (A): -0.891 -0.144 0.963 0.190 -0.092 ----- RESID 29 (Y): 1.974 -0.391 1.176 0.072 -1.621 ----- RESID 30 (F): -2.962 -0.859 3.168 2.039 -1.016 ----- RESID 31 (A): 2.840 0.087 -1.385 -1.012 -0.776 ----- RESID 32 (Q): -3.670 -0.005 -0.176 -1.073 0.885 ----- RESID 33 (F): -2.098 0.106 -0.489 -2.899 -2.804 ----- RESID 34 (G): 2.593 ----- -2.001 -0.341 ----- ----- RESID 35 (E): -0.754 -0.208 0.912 0.704 -0.332 ----- RESID 36 (I): ----- 0.453 -0.585 -1.967 2.129 ----- RESID 37 (L): 5.394 0.083 0.612 -0.975 -0.394 ----- RESID 38 (E): 6.834 -0.206 1.169 3.019 -0.112 ----- RESID 39 (D): -1.521 -0.055 0.242 -0.754 -0.986 ----- RESID 40 (L): 10.511 -0.367 1.457 -0.476 -1.017 ----- RESID 41 (E): 0.749 -0.418 2.674 4.030 -2.125 ----- RESID 42 (S): -2.584 0.328 0.574 1.041 -0.937 ----- RESID 43 (E): 4.319 0.195 1.133 -0.293 2.668 ----- RESID 44 (L): 0.568 -0.163 -0.630 -0.132 -0.819 ----- RESID 45 (G): 0.214 ----- -0.682 -0.228 ----- ----- RESID 46 (D): -3.149 -0.260 0.320 0.241 -0.896 ----- RESID 47 (T): 2.719 0.287 0.013 -1.059 1.903 ----- RESID 48 (E): 0.324 0.115 -0.511 -1.486 0.171 ----- RESID 49 (T): 4.669 -0.116 0.080 -0.385 0.588 ----- RESID 50 (M): 1.699 -0.266 0.450 0.836 -0.927 ----- RESID 51 (R): -0.092 -0.087 0.120 -0.536 0.077 ----- RESID 52 (T): 2.688 0.469 -0.002 -3.167 2.066 ----- RESID 53 (P): ----- -0.096 1.084 0.783 0.282 ----- RESID 54 (G): 4.411 ----- 0.934 0.667 ----- ----- RESID 55 (Y): 1.801 -0.218 1.981 2.283 -3.067 ----- RESID 56 (F): 4.637 -0.479 -0.483 1.506 -3.618 ----- RESID 57 (F): 3.056 -0.153 -0.502 0.112 0.614 ----- RESID 58 (Q): 0.759 0.355 -1.379 -0.889 1.665 ----- RESID 59 (Q): -0.830 0.089 -1.253 -1.883 0.551 ----- RESID 60 (A): 5.624 0.355 0.058 -1.552 0.815 ----- RESID 61 (P): ----- 0.035 0.928 -0.255 0.493 ----- RESID 62 (N): -1.479 -0.210 1.434 -0.113 -1.179 ----- RESID 63 (R): -1.776 -0.355 0.654 -0.282 -0.124 ----- RESID 64 (R): -0.262 -0.124 0.934 -0.472 -0.155 ----- RESID 65 (R): 9.599 -0.386 0.474 1.030 -0.689 ----- RESID 66 (I): 4.494 0.435 -0.149 -2.928 1.809 ----- RESID 67 (S): 6.877 0.045 0.987 -0.218 -0.361 ----- RESID 68 (R): 1.545 0.012 1.428 0.146 0.742 ----- RESID 69 (E): 12.907 0.178 -0.198 0.349 -1.412 ----- RESID 70 (H): 2.201 -0.248 -1.759 0.379 -0.013 ----- RESID 71 (G): -1.706 ----- 0.618 -2.515 ----- ----- RESID 72 (R): 3.411 -0.349 1.489 5.427 0.402 ----- RESID 73 (T): -10.974 -0.146 -2.002 -3.124 2.195 ----- RESID 74 (W): -8.078 0.313 1.597 0.310 0.995 ----- RESID 75 (T): -4.413 -0.163 -3.412 -0.217 -2.127 ----- RESID 76 (K): 0.538 0.827 2.716 -0.220 1.558 ----- RESID 77 (L): -1.147 -0.409 -0.355 1.549 1.157 ----- RESID 78 (T): -0.643 -0.143 -0.082 0.534 -1.027 ----- RESID 79 (Y): -1.079 0.750 -1.378 -2.152 1.141 ----- RESID 80 (A): 2.265 0.105 0.943 0.299 1.907 ----- RESID 81 (N): -5.705 0.377 -0.636 -1.318 2.263 ----- RESID 82 (H): -1.185 -0.006 -0.831 -1.224 -1.662 ----- RESID 83 (S): 0.393 -0.177 0.872 0.485 -1.187 ----- RESID 84 (S): 4.693 -0.371 -2.291 2.046 -0.355 ----- RESID 85 (Y): -1.616 -0.068 -2.588 -0.658 -0.680 ----- RESID 86 (L): -1.266 -0.233 1.036 0.154 1.744 ----- RESID 87 (R): -1.218 -0.114 0.722 -1.613 -1.038 ----- RESID 88 (A): 4.281 -0.570 1.506 2.151 -0.293 ----- RESID 89 (L): -2.795 -0.287 1.765 2.542 0.893 ----- RESID 90 (R): -2.616 -0.100 2.409 2.173 2.035 ----- RESID 91 (E): -5.823 -0.040 1.046 -0.672 0.981 ----- RESID 92 (H): -3.485 -0.418 0.732 3.018 -0.382 ----- RESID 93 (G): 8.615 ----- 0.359 -0.325 ----- ----- RESID 94 (T): -1.969 -0.451 -0.297 0.725 1.777 ----- RESID 95 (I): -3.021 -0.273 0.673 -0.653 -3.993 ----- RESID 96 (Y): 2.215 -0.261 -1.321 -0.432 -0.276 ----- RESID 97 (C): -2.467 -0.263 0.454 1.216 -1.229 ----- RESID 98 (G): -2.463 ----- 0.297 0.290 ----- ----- RESID 99 (A): 0.793 -0.017 -0.168 -0.164 0.008 ----- RESID 100 (A): -0.891 -0.483 -0.288 0.858 -1.130 ----- RESID 101 (I): 0.567 -0.397 0.736 -0.100 1.356 ----- RESID 102 (G): 1.880 ----- 0.281 -0.893 ----- ----- RESID 103 (C): ----- 0.066 -1.586 1.110 -2.293 ----- RESID 104 (V): -1.990 0.027 -1.485 -0.307 -1.190 ----- RESID 105 (P): ----- -0.095 0.514 1.468 3.089 ----- RESID 106 (Y): 2.248 -0.274 1.230 2.144 1.097 ----- RESID 107 (K): -3.609 -0.341 0.417 0.300 0.913 ----- RESID 108 (H): -0.335 -0.038 0.639 0.225 -1.008 ----- RESID 109 (E): -1.948 -0.066 -1.175 0.578 -0.196 ----- RESID 110 (L): -2.291 0.129 -0.308 -1.190 0.583 ----- RESID 111 (I): -1.651 -0.308 0.376 -1.087 -0.474 ----- RESID 112 (S): -1.199 -0.165 -0.677 -0.167 -0.514 ----- RESID 113 (E): -1.056 -0.077 -0.314 -0.440 -0.043 ----- RESID 114 (L): 0.719 -0.126 0.070 -0.859 -1.318 ----- RESID 115 (S): -1.502 0.371 -0.953 -1.301 0.162 ----- RESID 116 (R): 0.861 0.133 0.166 -0.737 -0.672 ----- RESID 117 (E): 4.953 0.313 1.751 -0.261 2.193 ----- RESID 118 (G): 2.030 ----- 2.134 0.538 ----- ----- RESID 119 (H): -1.306 -0.025 0.079 0.105 -3.925 ----- RESID 120 (H): -2.344 -0.097 -0.537 -0.898 -0.389 ----- RESID 121 (H): -2.298 0.024 -1.500 -0.646 -1.310 ----- RESID 122 (H): 0.660 0.131 -1.427 -2.612 -1.151 ----- RESID 123 (H): 5.698 -0.019 -0.474 -0.434 -0.794 ----- DATA CS_STAT_INFO N RMS: 3.678 ppm Count: 116 Average Difference: -0.218 +/- 3.688 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 122 Average Difference: 0.002 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 122 Average Difference: -0.205 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.388 ppm Count: 122 Average Difference: 0.022 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 111 Average Difference: 0.079 +/- 1.394 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.795 -0.628 RESID 2 (S): C 170.960 170.960 174.974 -4.014 RESID 2 (S): CA 57.139 57.139 57.644 -0.505 RESID 2 (S): CB 63.027 63.027 64.048 -1.021 RESID 3 (L): N 123.102 123.102 126.852 -3.750 RESID 3 (L): HA 4.415 4.415 4.299 0.116 RESID 3 (L): C 177.886 177.886 177.842 0.044 RESID 3 (L): CA 55.625 55.625 55.567 0.058 RESID 3 (L): CB 42.334 42.334 42.506 -0.172 RESID 4 (G): N 110.546 110.546 108.645 1.901 RESID 4 (G): C 174.473 174.473 173.562 0.911 RESID 4 (G): CA 45.270 45.270 44.866 0.404 RESID 5 (S): N 115.839 115.839 118.016 -2.177 RESID 5 (S): HA 4.472 4.472 4.382 0.090 RESID 5 (S): C 175.085 175.085 174.774 0.311 RESID 5 (S): CA 58.419 58.419 57.421 0.998 RESID 5 (S): CB 63.648 63.648 64.725 -1.077 RESID 6 (E): N 122.855 122.855 119.777 3.078 RESID 6 (E): HA 4.340 4.340 4.336 0.004 RESID 6 (E): C 176.767 176.767 175.621 1.146 RESID 6 (E): CA 57.020 57.020 56.406 0.614 RESID 6 (E): CB 29.785 29.785 29.539 0.246 RESID 7 (S): N 116.046 116.046 115.811 0.235 RESID 7 (S): HA 4.444 4.444 4.841 -0.397 RESID 7 (S): C 174.946 174.946 173.915 1.031 RESID 7 (S): CA 58.587 58.587 57.651 0.936 RESID 7 (S): CB 63.645 63.645 63.306 0.339 RESID 8 (E): N 122.758 122.758 128.596 -5.838 RESID 8 (E): HA 4.372 4.372 4.593 -0.221 RESID 8 (E): C 176.929 176.929 177.287 -0.358 RESID 8 (E): CA 56.902 56.902 56.126 0.776 RESID 8 (E): CB 29.837 29.837 30.384 -0.546 RESID 9 (T): N 113.221 113.221 113.467 -0.246 RESID 9 (T): HA 4.295 4.295 4.079 0.216 RESID 9 (T): C 175.371 175.371 175.209 0.162 RESID 9 (T): CA 62.279 62.279 64.555 -2.276 RESID 9 (T): CB 69.828 69.828 68.755 1.073 RESID 10 (G): N 110.774 110.774 109.627 1.147 RESID 10 (G): C 173.283 173.283 173.302 -0.019 RESID 10 (G): CA 45.731 45.731 45.809 -0.078 RESID 11 (N): N 116.215 116.215 122.430 -6.215 RESID 11 (N): HA 4.267 4.267 4.612 -0.345 RESID 11 (N): C 174.352 174.352 174.306 0.046 RESID 11 (N): CA 52.467 52.467 52.245 0.223 RESID 11 (N): CB 39.483 39.483 38.723 0.760 RESID 12 (A): N 121.979 121.979 122.358 -0.379 RESID 12 (A): HA 5.985 5.985 4.758 1.227 RESID 12 (A): C 177.325 177.325 175.839 1.486 RESID 12 (A): CA 50.537 50.537 51.303 -0.766 RESID 12 (A): CB 21.830 21.830 20.451 1.379 RESID 13 (V): N 116.191 116.191 117.635 -1.444 RESID 13 (V): HA 5.326 5.326 4.771 0.555 RESID 13 (V): C 175.275 175.275 174.174 1.101 RESID 13 (V): CA 58.762 58.762 60.214 -1.452 RESID 13 (V): CB 35.161 35.161 35.450 -0.289 RESID 14 (V): N 119.334 119.334 121.421 -2.087 RESID 14 (V): HA 5.238 5.238 4.987 0.251 RESID 14 (V): C 174.716 174.716 175.038 -0.322 RESID 14 (V): CA 61.296 61.296 60.557 0.739 RESID 14 (V): CB 34.380 34.380 33.545 0.835 RESID 15 (V): N 127.812 127.812 128.307 -0.495 RESID 15 (V): HA 5.308 5.308 5.061 0.247 RESID 15 (V): C 176.256 176.256 175.412 0.844 RESID 15 (V): CA 60.155 60.155 60.435 -0.280 RESID 15 (V): CB 33.301 33.301 32.371 0.930 RESID 16 (F): N 122.243 122.243 121.514 0.729 RESID 16 (F): HA 5.919 5.919 5.287 0.632 RESID 16 (F): C 174.623 174.623 174.859 -0.236 RESID 16 (F): CA 56.135 56.135 55.024 1.111 RESID 16 (F): CB 42.093 42.093 41.984 0.109 RESID 17 (G): N 106.894 106.894 106.182 0.712 RESID 17 (G): C 174.023 174.023 173.515 0.508 RESID 17 (G): CA 44.961 44.961 45.430 -0.469 RESID 18 (Y): N 115.205 115.205 117.999 -2.794 RESID 18 (Y): HA 4.866 4.866 5.154 -0.288 RESID 18 (Y): C 173.847 173.847 173.449 0.398 RESID 18 (Y): CA 53.165 53.165 55.515 -2.350 RESID 18 (Y): CB 39.831 39.831 39.548 0.283 RESID 19 (R): N 116.814 116.814 117.623 -0.809 RESID 19 (R): HA 4.455 4.455 5.039 -0.584 RESID 19 (R): C 177.198 177.198 175.933 1.265 RESID 19 (R): CA 54.928 54.928 54.039 0.888 RESID 19 (R): CB 30.721 30.721 33.546 -2.825 RESID 20 (E): N 125.261 125.261 122.235 3.026 RESID 20 (E): HA 4.057 4.057 4.240 -0.183 RESID 20 (E): C 180.643 180.643 175.327 5.316 RESID 20 (E): CA 59.529 59.529 57.286 2.243 RESID 20 (E): CB 29.863 29.863 28.047 1.816 RESID 21 (A): N 119.760 119.760 126.792 -7.032 RESID 21 (A): HA 4.354 4.354 4.254 0.100 RESID 21 (A): C 179.291 179.291 177.523 1.768 RESID 21 (A): CA 54.680 54.680 53.009 1.671 RESID 21 (A): CB 19.410 19.410 19.980 -0.570 RESID 22 (I): N 109.751 109.751 117.486 -7.735 RESID 22 (I): HA 5.175 5.175 4.243 0.932 RESID 22 (I): C 175.636 175.636 176.564 -0.928 RESID 22 (I): CA 60.231 60.231 60.989 -0.757 RESID 22 (I): CB 38.445 38.445 37.084 1.361 RESID 23 (T): N 118.763 118.763 118.465 0.298 RESID 23 (T): HA 3.375 3.375 3.761 -0.386 RESID 23 (T): C 175.159 175.159 176.263 -1.104 RESID 23 (T): CA 68.267 68.267 66.771 1.496 RESID 23 (T): CB 69.564 69.564 68.446 1.118 RESID 24 (K): N 118.723 118.723 118.797 -0.074 RESID 24 (K): HA 3.663 3.663 4.015 -0.352 RESID 24 (K): C 178.421 178.421 179.352 -0.931 RESID 24 (K): CA 61.054 61.054 58.701 2.353 RESID 24 (K): CB 31.781 31.781 31.464 0.317 RESID 25 (Q): N 118.276 118.276 118.931 -0.655 RESID 25 (Q): HA 4.043 4.043 4.192 -0.149 RESID 25 (Q): C 179.248 179.248 178.496 0.752 RESID 25 (Q): CA 59.680 59.680 58.651 1.029 RESID 25 (Q): CB 28.245 28.245 29.352 -1.107 RESID 26 (I): N 122.000 122.000 120.064 1.936 RESID 26 (I): HA 3.769 3.769 3.319 0.450 RESID 26 (I): C 177.797 177.797 177.977 -0.180 RESID 26 (I): CA 62.178 62.178 64.299 -2.121 RESID 26 (I): CB 35.591 35.591 37.548 -1.957 RESID 27 (L): N 119.685 119.685 121.330 -1.645 RESID 27 (L): HA 3.918 3.918 3.947 -0.029 RESID 27 (L): C 178.173 178.173 177.901 0.272 RESID 27 (L): CA 58.307 58.307 58.248 0.059 RESID 27 (L): CB 41.087 41.087 41.373 -0.286 RESID 28 (A): N 118.927 118.927 120.441 -1.514 RESID 28 (A): HA 3.862 3.862 3.928 -0.066 RESID 28 (A): C 179.693 179.693 178.886 0.807 RESID 28 (A): CA 54.902 54.902 54.651 0.251 RESID 28 (A): CB 18.116 18.116 18.093 0.023 RESID 29 (Y): N 119.687 119.687 118.165 1.522 RESID 29 (Y): HA 3.922 3.922 4.070 -0.148 RESID 29 (Y): C 178.234 178.234 177.322 0.912 RESID 29 (Y): CA 61.136 61.136 61.461 -0.325 RESID 29 (Y): CB 38.376 38.376 38.850 -0.474 RESID 30 (F): N 115.353 115.353 115.318 0.035 RESID 30 (F): HA 3.929 3.929 4.177 -0.248 RESID 30 (F): C 180.031 180.031 176.420 3.611 RESID 30 (F): CA 61.815 61.815 58.977 2.838 RESID 30 (F): CB 37.951 37.951 39.116 -1.165 RESID 31 (A): N 125.929 125.929 122.562 3.367 RESID 31 (A): HA 4.462 4.462 4.535 -0.073 RESID 31 (A): C 178.235 178.235 178.340 -0.105 RESID 31 (A): CA 53.794 53.794 53.443 0.351 RESID 31 (A): CB 17.482 17.482 18.099 -0.617 RESID 32 (Q): N 113.541 113.541 115.863 -2.322 RESID 32 (Q): HA 3.956 3.956 3.971 -0.015 RESID 32 (Q): C 177.465 177.465 176.786 0.679 RESID 32 (Q): CA 56.959 56.959 58.123 -1.164 RESID 32 (Q): CB 29.085 29.085 28.727 0.358 RESID 33 (F): N 114.638 114.638 108.844 5.794 RESID 33 (F): HA 4.650 4.650 5.426 -0.776 RESID 33 (F): C 175.848 175.848 175.432 0.416 RESID 33 (F): CA 57.066 57.066 56.399 0.667 RESID 33 (F): CB 37.930 37.930 40.973 -3.043 RESID 34 (G): N 106.452 106.452 107.591 -1.139 RESID 34 (G): C 170.428 170.428 171.649 -1.221 RESID 34 (G): CA 44.564 44.564 45.493 -0.929 RESID 35 (E): N 118.228 118.228 119.176 -0.948 RESID 35 (E): HA 4.166 4.166 4.720 -0.554 RESID 35 (E): C 175.939 175.939 174.196 1.743 RESID 35 (E): CA 57.385 57.385 55.628 1.757 RESID 35 (E): CB 30.115 30.115 32.341 -2.226 RESID 36 (I): HA 4.564 4.564 4.440 0.124 RESID 36 (I): C 176.530 176.530 175.229 1.301 RESID 36 (I): CA 59.847 59.847 60.332 -0.485 RESID 36 (I): CB 41.594 41.594 41.191 0.403 RESID 37 (L): N 125.464 125.464 119.968 5.496 RESID 37 (L): HA 4.089 4.089 3.892 0.197 RESID 37 (L): C 178.470 178.470 176.206 2.264 RESID 37 (L): CA 57.114 57.114 55.470 1.644 RESID 37 (L): CB 42.176 42.176 41.749 0.427 RESID 38 (E): N 120.405 120.405 118.657 1.748 RESID 38 (E): HA 4.179 4.179 4.495 -0.316 RESID 38 (E): C 175.620 175.620 174.655 0.965 RESID 38 (E): CA 58.630 58.630 55.792 2.838 RESID 38 (E): CB 29.551 29.551 30.501 -0.950 RESID 39 (D): N 117.746 117.746 118.347 -0.601 RESID 39 (D): HA 4.502 4.502 4.674 -0.172 RESID 39 (D): C 176.811 176.811 174.899 1.912 RESID 39 (D): CA 53.870 53.870 53.638 0.232 RESID 39 (D): CB 40.381 40.381 42.525 -2.144 RESID 40 (L): N 127.180 127.180 122.836 4.344 RESID 40 (L): HA 4.310 4.310 4.463 -0.153 RESID 40 (L): C 177.950 177.950 177.345 0.605 RESID 40 (L): CA 55.104 55.104 55.157 -0.053 RESID 40 (L): CB 41.706 41.706 42.809 -1.103 RESID 41 (E): N 120.599 120.599 119.574 1.025 RESID 41 (E): HA 3.930 3.930 4.015 -0.085 RESID 41 (E): C 178.353 178.353 175.674 2.679 RESID 41 (E): CA 59.238 59.238 58.520 0.718 RESID 41 (E): CB 29.391 29.391 29.216 0.175 RESID 42 (S): N 114.356 114.356 114.556 -0.200 RESID 42 (S): HA 4.209 4.209 4.604 -0.395 RESID 42 (S): C 175.221 175.221 173.128 2.093 RESID 42 (S): CA 60.331 60.331 57.625 2.706 RESID 42 (S): CB 62.849 62.849 64.779 -1.931 RESID 43 (E): N 119.711 119.711 123.202 -3.491 RESID 43 (E): HA 4.286 4.286 4.181 0.105 RESID 43 (E): C 176.893 176.893 176.422 0.471 RESID 43 (E): CA 57.593 57.593 57.224 0.369 RESID 43 (E): CB 30.441 30.441 30.043 0.398 RESID 44 (L): N 117.788 117.788 114.795 2.993 RESID 44 (L): HA 4.354 4.354 4.555 -0.201 RESID 44 (L): C 177.944 177.944 175.987 1.957 RESID 44 (L): CA 54.941 54.941 54.312 0.629 RESID 44 (L): CB 42.375 42.375 43.865 -1.490 RESID 45 (G): N 108.349 108.349 105.693 2.656 RESID 45 (G): C 173.791 173.791 173.524 0.267 RESID 45 (G): CA 45.637 45.637 45.432 0.205 RESID 46 (D): N 119.869 119.869 119.528 0.341 RESID 46 (D): HA 4.689 4.689 4.799 -0.110 RESID 46 (D): C 176.628 176.628 175.326 1.302 RESID 46 (D): CA 54.021 54.021 53.137 0.884 RESID 46 (D): CB 41.096 41.096 42.754 -1.658 RESID 47 (T): N 113.962 113.962 109.047 4.915 RESID 47 (T): HA 4.258 4.258 4.001 0.257 RESID 47 (T): C 175.277 175.277 175.242 0.035 RESID 47 (T): CA 62.715 62.715 63.690 -0.974 RESID 47 (T): CB 69.504 69.504 68.121 1.383 RESID 48 (E): N 121.748 121.748 117.945 3.803 RESID 48 (E): HA 4.235 4.235 4.314 -0.079 RESID 48 (E): C 177.221 177.221 177.748 -0.527 RESID 48 (E): CA 57.505 57.505 57.858 -0.353 RESID 48 (E): CB 29.718 29.718 29.426 0.292 RESID 49 (T): N 113.781 113.781 109.820 3.961 RESID 49 (T): HA 4.160 4.160 4.568 -0.408 RESID 49 (T): C 174.979 174.979 175.128 -0.149 RESID 49 (T): CA 62.989 62.989 63.314 -0.325 RESID 49 (T): CB 69.198 69.198 68.674 0.524 RESID 50 (M): N 121.133 121.133 119.256 1.877 RESID 50 (M): HA 4.295 4.295 4.750 -0.455 RESID 50 (M): C 175.846 175.846 175.763 0.083 RESID 50 (M): CA 55.981 55.981 53.781 2.200 RESID 50 (M): CB 32.549 32.549 32.524 0.025 RESID 51 (R): N 120.641 120.641 122.696 -2.055 RESID 51 (R): HA 4.338 4.338 4.441 -0.103 RESID 51 (R): C 176.213 176.213 176.405 -0.192 RESID 51 (R): CA 55.879 55.879 56.685 -0.806 RESID 51 (R): CB 30.606 30.606 29.983 0.623 RESID 52 (T): N 116.663 116.663 116.138 0.525 RESID 52 (T): HA 4.564 4.564 4.201 0.363 RESID 52 (T): C 172.814 172.814 172.579 0.235 RESID 52 (T): CA 59.828 59.828 63.231 -3.403 RESID 52 (T): CB 69.498 69.498 67.770 1.728 RESID 53 (P): HA 4.340 4.340 4.584 -0.244 RESID 53 (P): C 177.518 177.518 176.229 1.289 RESID 53 (P): CA 63.990 63.990 63.054 0.936 RESID 53 (P): CB 31.917 31.917 31.506 0.411 RESID 54 (G): N 108.804 108.804 105.570 3.234 RESID 54 (G): C 174.121 174.121 173.208 0.913 RESID 54 (G): CA 45.369 45.369 45.417 -0.048 RESID 55 (Y): N 119.872 119.872 122.359 -2.487 RESID 55 (Y): HA 4.360 4.360 4.496 -0.136 RESID 55 (Y): C 175.550 175.550 175.569 -0.019 RESID 55 (Y): CA 58.508 58.508 56.870 1.638 RESID 55 (Y): CB 38.907 38.907 38.182 0.725 RESID 56 (F): N 121.248 121.248 124.076 -2.828 RESID 56 (F): HA 4.429 4.429 4.405 0.024 RESID 56 (F): C 175.354 175.354 175.561 -0.207 RESID 56 (F): CA 58.138 58.138 61.168 -3.030 RESID 56 (F): CB 39.513 39.513 39.593 -0.080 RESID 57 (F): N 121.226 121.226 112.238 8.988 RESID 57 (F): HA 4.473 4.473 4.784 -0.311 RESID 57 (F): C 175.182 175.182 173.611 1.571 RESID 57 (F): CA 57.826 57.826 56.439 1.387 RESID 57 (F): CB 39.529 39.529 40.378 -0.849 RESID 58 (Q): N 121.160 121.160 123.781 -2.621 RESID 58 (Q): HA 4.232 4.232 4.475 -0.243 RESID 58 (Q): C 175.287 175.287 175.636 -0.349 RESID 58 (Q): CA 55.406 55.406 55.038 0.368 RESID 58 (Q): CB 29.477 29.477 29.297 0.180 RESID 59 (Q): N 120.923 120.923 124.076 -3.153 RESID 59 (Q): HA 4.286 4.286 4.356 -0.070 RESID 59 (Q): C 175.318 175.318 175.243 0.075 RESID 59 (Q): CA 55.297 55.297 55.345 -0.048 RESID 59 (Q): CB 29.419 29.419 29.420 -0.001 RESID 60 (A): N 126.737 126.737 123.849 2.888 RESID 60 (A): HA 4.536 4.536 4.382 0.154 RESID 60 (A): C 175.924 175.924 176.840 -0.916 RESID 60 (A): CA 50.682 50.682 50.823 -0.141 RESID 60 (A): CB 18.173 18.173 18.478 -0.305 RESID 61 (P): HA 4.404 4.404 4.287 0.117 RESID 61 (P): C 176.902 176.902 176.402 0.500 RESID 61 (P): CA 63.549 63.549 64.258 -0.709 RESID 61 (P): CB 31.981 31.981 32.117 -0.136 RESID 62 (N): N 116.490 116.490 118.861 -2.371 RESID 62 (N): HA 4.600 4.600 4.783 -0.183 RESID 62 (N): C 174.942 174.942 173.874 1.068 RESID 62 (N): CA 53.299 53.299 52.708 0.591 RESID 62 (N): CB 38.021 38.021 38.306 -0.285 RESID 63 (R): N 120.117 120.117 121.383 -1.266 RESID 63 (R): HA 4.361 4.361 4.538 -0.177 RESID 63 (R): C 175.853 175.853 175.460 0.393 RESID 63 (R): CA 55.555 55.555 55.541 0.014 RESID 63 (R): CB 31.085 31.085 30.882 0.203 RESID 64 (R): N 123.061 123.061 122.369 0.692 RESID 64 (R): HA 4.300 4.300 4.575 -0.275 RESID 64 (R): C 175.995 175.995 176.388 -0.393 RESID 64 (R): CA 56.003 56.003 54.913 1.090 RESID 64 (R): CB 30.480 30.480 29.958 0.522 RESID 65 (R): N 123.698 123.698 118.373 5.325 RESID 65 (R): HA 4.576 4.576 3.899 0.677 RESID 65 (R): C 176.085 176.085 176.827 -0.742 RESID 65 (R): CA 55.448 55.448 58.962 -3.514 RESID 65 (R): CB 31.155 31.155 27.996 3.159 RESID 66 (I): N 120.928 120.928 121.241 -0.313 RESID 66 (I): HA 4.435 4.435 3.945 0.490 RESID 66 (I): C 175.488 175.488 176.099 -0.611 RESID 66 (I): CA 60.214 60.214 62.696 -2.482 RESID 66 (I): CB 40.154 40.154 39.011 1.143 RESID 67 (S): N 119.534 119.534 112.914 6.620 RESID 67 (S): HA 4.431 4.431 4.108 0.323 RESID 67 (S): C 174.034 174.034 173.385 0.649 RESID 67 (S): CA 58.599 58.599 59.795 -1.196 RESID 67 (S): CB 63.499 63.499 62.363 1.136 RESID 68 (R): N 124.936 124.936 119.204 5.732 RESID 68 (R): HA 4.575 4.575 4.621 -0.046 RESID 68 (R): C 175.967 175.967 175.153 0.814 RESID 68 (R): CA 55.454 55.454 54.221 1.233 RESID 68 (R): CB 32.473 32.473 32.111 0.362 RESID 69 (E): N 136.462 136.462 122.409 14.053 RESID 69 (E): HA 4.505 4.505 4.219 0.286 RESID 69 (E): C 174.852 174.852 175.502 -0.650 RESID 69 (E): CA 56.194 56.194 56.468 -0.273 RESID 69 (E): CB 29.801 29.801 30.419 -0.618 RESID 70 (H): N 120.728 120.728 117.960 2.768 RESID 70 (H): HA 3.736 3.736 5.012 -1.276 RESID 70 (H): C 171.455 171.455 173.031 -1.576 RESID 70 (H): CA 54.574 54.574 53.768 0.806 RESID 70 (H): CB 31.116 31.116 32.690 -1.574 RESID 71 (G): N 108.698 108.698 107.371 1.327 RESID 71 (G): C 174.611 174.611 173.644 0.967 RESID 71 (G): CA 43.064 43.064 43.363 -0.299 RESID 72 (R): N 123.350 123.350 119.301 4.049 RESID 72 (R): HA 4.195 4.195 4.197 -0.002 RESID 72 (R): C 178.495 178.495 176.976 1.519 RESID 72 (R): CA 60.196 60.196 58.883 1.313 RESID 72 (R): CB 30.822 30.822 31.386 -0.563 RESID 73 (T): N 103.467 103.467 109.130 -5.663 RESID 73 (T): HA 4.196 4.196 4.990 -0.794 RESID 73 (T): C 171.300 171.300 172.874 -1.574 RESID 73 (T): CA 59.336 59.336 61.180 -1.844 RESID 73 (T): CB 69.837 69.837 69.766 0.071 RESID 74 (W): N 112.582 112.582 119.441 -6.859 RESID 74 (W): HA 5.707 5.707 5.587 0.120 RESID 74 (W): C 176.667 176.667 173.893 2.774 RESID 74 (W): CA 54.882 54.882 54.624 0.258 RESID 74 (W): CB 32.860 32.860 32.159 0.701 RESID 75 (T): N 114.629 114.629 118.561 -3.932 RESID 75 (T): HA 4.594 4.594 4.686 -0.092 RESID 75 (T): C 170.237 170.237 173.081 -2.844 RESID 75 (T): CA 61.354 61.354 61.934 -0.580 RESID 75 (T): CB 69.887 69.887 71.854 -1.967 RESID 76 (K): N 130.596 130.596 129.884 0.712 RESID 76 (K): HA 5.722 5.722 5.308 0.414 RESID 76 (K): C 177.934 177.934 175.719 2.215 RESID 76 (K): CA 56.040 56.040 55.463 0.577 RESID 76 (K): CB 35.170 35.170 33.565 1.605 RESID 77 (L): N 128.006 128.006 124.840 3.166 RESID 77 (L): HA 4.287 4.287 4.862 -0.575 RESID 77 (L): C 174.557 174.557 175.080 -0.523 RESID 77 (L): CA 55.298 55.298 53.555 1.743 RESID 77 (L): CB 46.100 46.100 44.807 1.292 RESID 78 (T): N 123.666 123.666 116.697 6.969 RESID 78 (T): HA 4.435 4.435 4.751 -0.316 RESID 78 (T): C 174.067 174.067 174.539 -0.472 RESID 78 (T): CA 62.500 62.500 62.059 0.441 RESID 78 (T): CB 67.902 67.902 70.329 -2.426 RESID 79 (Y): N 125.290 125.290 126.348 -1.058 RESID 79 (Y): HA 4.952 4.952 4.487 0.465 RESID 79 (Y): C 176.523 176.523 176.274 0.249 RESID 79 (Y): CA 59.379 59.379 58.284 1.095 RESID 79 (Y): CB 39.819 39.819 38.604 1.215 RESID 80 (A): N 121.971 121.971 119.357 2.614 RESID 80 (A): HA 4.060 4.060 3.863 0.197 RESID 80 (A): C 177.255 177.255 176.105 1.150 RESID 80 (A): CA 53.930 53.930 53.153 0.777 RESID 80 (A): CB 19.186 19.186 17.323 1.863 RESID 81 (N): N 112.786 112.786 113.918 -1.132 RESID 81 (N): HA 5.097 5.097 4.686 0.411 RESID 81 (N): C 175.438 175.438 174.045 1.393 RESID 81 (N): CA 51.488 51.488 51.401 0.087 RESID 81 (N): CB 41.430 41.430 39.777 1.653 RESID 82 (H): N 123.560 123.560 117.155 6.405 RESID 82 (H): HA 4.287 4.287 4.598 -0.311 RESID 82 (H): C 176.494 176.494 176.719 -0.225 RESID 82 (H): CA 59.091 59.091 58.286 0.805 RESID 82 (H): CB 28.563 28.563 30.349 -1.786 RESID 83 (S): N 114.623 114.623 115.914 -1.291 RESID 83 (S): HA 4.095 4.095 4.175 -0.080 RESID 83 (S): C 177.619 177.619 176.250 1.369 RESID 83 (S): CA 61.637 61.637 61.804 -0.167 RESID 83 (S): CB 61.644 61.644 62.634 -0.990 RESID 84 (S): N 120.863 120.863 116.191 4.672 RESID 84 (S): HA 3.935 3.935 4.053 -0.118 RESID 84 (S): C 173.466 173.466 175.718 -2.252 RESID 84 (S): CA 62.250 62.250 59.170 3.080 RESID 84 (S): CB 62.700 62.700 62.413 0.287 RESID 85 (Y): N 122.263 122.263 124.733 -2.470 RESID 85 (Y): HA 3.769 3.769 4.241 -0.472 RESID 85 (Y): C 175.010 175.010 177.281 -2.271 RESID 85 (Y): CA 60.673 60.673 61.894 -1.220 RESID 85 (Y): CB 37.625 37.625 38.495 -0.869 RESID 86 (L): N 117.366 117.366 116.365 1.001 RESID 86 (L): HA 3.537 3.537 4.129 -0.592 RESID 86 (L): C 179.942 179.942 179.761 0.181 RESID 86 (L): CA 57.269 57.269 57.221 0.048 RESID 86 (L): CB 41.694 41.694 40.815 0.879 RESID 87 (R): N 118.578 118.578 119.391 -0.813 RESID 87 (R): HA 3.848 3.848 4.052 -0.204 RESID 87 (R): C 178.784 178.784 178.552 0.232 RESID 87 (R): CA 57.441 57.441 58.383 -0.942 RESID 87 (R): CB 28.941 28.941 29.306 -0.365 RESID 88 (A): N 123.868 123.868 121.569 2.299 RESID 88 (A): HA 3.543 3.543 4.388 -0.845 RESID 88 (A): C 179.517 179.517 178.413 1.104 RESID 88 (A): CA 55.414 55.414 54.294 1.121 RESID 88 (A): CB 18.142 18.142 18.283 -0.141 RESID 89 (L): N 114.573 114.573 116.318 -1.745 RESID 89 (L): HA 3.924 3.924 4.315 -0.391 RESID 89 (L): C 180.088 180.088 176.983 3.105 RESID 89 (L): CA 57.417 57.417 54.601 2.816 RESID 89 (L): CB 41.886 41.886 41.193 0.693 RESID 90 (R): N 116.735 116.735 120.459 -3.724 RESID 90 (R): HA 4.132 4.132 4.085 0.047 RESID 90 (R): C 177.429 177.429 175.110 2.319 RESID 90 (R): CA 57.799 57.799 57.018 0.781 RESID 90 (R): CB 29.834 29.834 30.891 -1.057 RESID 91 (E): N 115.787 115.787 123.380 -7.593 RESID 91 (E): HA 4.147 4.147 4.685 -0.538 RESID 91 (E): C 176.303 176.303 176.952 -0.649 RESID 91 (E): CA 55.336 55.336 55.084 0.252 RESID 91 (E): CB 29.705 29.705 31.434 -1.729 RESID 92 (H): N 118.997 118.997 116.825 2.172 RESID 92 (H): HA 4.271 4.271 4.210 0.061 RESID 92 (H): C 176.823 176.823 176.360 0.463 RESID 92 (H): CA 59.453 59.453 58.200 1.253 RESID 92 (H): CB 30.812 30.812 28.488 2.324 RESID 93 (G): N 116.944 116.944 108.510 8.434 RESID 93 (G): C 174.512 174.512 174.002 0.510 RESID 93 (G): CA 44.976 44.976 44.925 0.051 RESID 94 (T): N 117.838 117.838 121.632 -3.794 RESID 94 (T): HA 4.059 4.059 4.293 -0.234 RESID 94 (T): C 172.656 172.656 172.802 -0.146 RESID 94 (T): CA 63.330 63.330 63.501 -0.171 RESID 94 (T): CB 69.936 69.936 67.945 1.991 RESID 95 (I): N 124.155 124.155 126.637 -2.482 RESID 95 (I): HA 4.388 4.388 4.615 -0.227 RESID 95 (I): C 175.534 175.534 174.874 0.660 RESID 95 (I): CA 59.777 59.777 60.345 -0.568 RESID 95 (I): CB 35.990 35.990 39.888 -3.898 RESID 96 (Y): N 130.370 130.370 128.325 2.045 RESID 96 (Y): HA 4.563 4.563 4.753 -0.190 RESID 96 (Y): C 174.539 174.539 175.813 -1.274 RESID 96 (Y): CA 57.456 57.456 57.968 -0.512 RESID 96 (Y): CB 41.727 41.727 41.805 -0.078 RESID 97 (C): N 123.936 123.936 125.869 -1.933 RESID 97 (C): HA 3.658 3.658 4.061 -0.403 RESID 97 (C): C 175.798 175.798 175.330 0.468 RESID 97 (C): CA 60.821 60.821 59.353 1.468 RESID 97 (C): CB 25.479 25.479 26.924 -1.445 RESID 98 (G): N 103.268 103.268 104.319 -1.051 RESID 98 (G): C 173.270 173.270 173.311 -0.041 RESID 98 (G): CA 45.312 45.312 44.872 0.440 RESID 99 (A): N 123.511 123.511 122.554 0.957 RESID 99 (A): HA 4.695 4.695 4.586 0.109 RESID 99 (A): C 175.215 175.215 175.443 -0.228 RESID 99 (A): CA 50.778 50.778 50.860 -0.082 RESID 99 (A): CB 21.755 21.755 21.485 0.270 RESID 100 (A): N 124.957 124.957 124.999 -0.042 RESID 100 (A): HA 4.633 4.633 4.972 -0.339 RESID 100 (A): C 177.477 177.477 177.704 -0.227 RESID 100 (A): CA 51.523 51.523 51.750 -0.227 RESID 100 (A): CB 18.169 18.169 19.509 -1.339 RESID 101 (I): N 121.598 121.598 122.559 -0.961 RESID 101 (I): HA 4.455 4.455 4.017 0.438 RESID 101 (I): C 175.956 175.956 176.289 -0.333 RESID 101 (I): CA 59.964 59.964 61.366 -1.402 RESID 101 (I): CB 39.835 39.835 38.581 1.254 RESID 102 (G): N 113.717 113.717 115.515 -1.798 RESID 102 (G): C 172.857 172.857 172.361 0.496 RESID 102 (G): CA 42.444 42.444 43.707 -1.263 RESID 103 (C): HA 5.534 5.534 5.259 0.275 RESID 103 (C): C 172.624 172.624 174.329 -1.705 RESID 103 (C): CA 58.703 58.703 57.694 1.009 RESID 103 (C): CB 27.343 27.343 28.555 -1.212 RESID 104 (V): N 118.519 118.519 120.270 -1.751 RESID 104 (V): HA 4.905 4.905 4.676 0.229 RESID 104 (V): C 172.705 172.705 173.608 -0.903 RESID 104 (V): CA 57.413 57.413 58.155 -0.742 RESID 104 (V): CB 33.103 33.103 34.225 -1.122 RESID 105 (P): HA 4.615 4.615 4.379 0.236 RESID 105 (P): C 176.557 176.557 176.292 0.265 RESID 105 (P): CA 63.554 63.554 62.718 0.836 RESID 105 (P): CB 32.666 32.666 32.239 0.427 RESID 106 (Y): N 121.923 121.923 123.795 -1.872 RESID 106 (Y): HA 3.830 3.830 4.298 -0.468 RESID 106 (Y): C 174.643 174.643 174.486 0.157 RESID 106 (Y): CA 61.018 61.018 60.355 0.663 RESID 106 (Y): CB 39.387 39.387 39.171 0.216 RESID 107 (K): N 124.087 124.087 127.675 -3.588 RESID 107 (K): HA 4.181 4.181 4.539 -0.358 RESID 107 (K): C 176.443 176.443 175.752 0.691 RESID 107 (K): CA 54.777 54.777 53.794 0.983 RESID 107 (K): CB 35.925 35.925 36.076 -0.151 RESID 108 (H): N 124.171 124.171 123.893 0.278 RESID 108 (H): HA 3.960 3.960 3.979 -0.019 RESID 108 (H): C 176.998 176.998 176.375 0.623 RESID 108 (H): CA 59.599 59.599 59.303 0.296 RESID 108 (H): CB 28.548 28.548 29.440 -0.892 RESID 109 (E): N 118.941 118.941 119.731 -0.790 RESID 109 (E): HA 3.913 3.913 3.788 0.125 RESID 109 (E): C 177.738 177.738 178.550 -0.812 RESID 109 (E): CA 59.337 59.337 58.749 0.588 RESID 109 (E): CB 28.719 28.719 28.913 -0.194 RESID 110 (L): N 118.555 118.555 120.422 -1.867 RESID 110 (L): HA 4.001 4.001 3.810 0.191 RESID 110 (L): C 177.872 177.872 178.050 -0.178 RESID 110 (L): CA 56.373 56.373 57.555 -1.182 RESID 110 (L): CB 41.955 41.955 41.561 0.394 RESID 111 (I): N 117.129 117.129 117.889 -0.760 RESID 111 (I): HA 2.970 2.970 3.006 -0.035 RESID 111 (I): C 178.773 178.773 178.130 0.643 RESID 111 (I): CA 62.738 62.738 63.307 -0.569 RESID 111 (I): CB 35.418 35.418 35.947 -0.529 RESID 112 (S): N 116.165 116.165 115.988 0.177 RESID 112 (S): HA 4.000 4.000 4.056 -0.056 RESID 112 (S): C 176.313 176.313 176.852 -0.539 RESID 112 (S): CA 61.433 61.433 61.440 -0.007 RESID 112 (S): CB 62.188 62.188 62.333 -0.145 RESID 113 (E): N 120.732 120.732 122.326 -1.594 RESID 113 (E): HA 3.986 3.986 3.976 0.010 RESID 113 (E): C 178.799 178.799 178.860 -0.061 RESID 113 (E): CA 58.521 58.521 58.574 -0.053 RESID 113 (E): CB 29.382 29.382 29.218 0.164 RESID 114 (L): N 119.452 119.452 119.300 0.152 RESID 114 (L): HA 3.723 3.723 3.984 -0.261 RESID 114 (L): C 179.184 179.184 179.523 -0.339 RESID 114 (L): CA 56.684 56.684 57.575 -0.891 RESID 114 (L): CB 39.987 39.987 41.616 -1.629 RESID 115 (S): N 112.708 112.708 114.357 -1.649 RESID 115 (S): HA 4.615 4.615 4.393 0.222 RESID 115 (S): C 174.994 174.994 175.386 -0.392 RESID 115 (S): CA 59.706 59.706 60.963 -1.257 RESID 115 (S): CB 63.512 63.512 63.001 0.511 RESID 116 (R): N 121.600 121.600 120.009 1.591 RESID 116 (R): HA 4.241 4.241 4.435 -0.194 RESID 116 (R): C 176.893 176.893 175.992 0.901 RESID 116 (R): CA 57.022 57.022 56.040 0.982 RESID 116 (R): CB 30.163 30.163 30.613 -0.450 RESID 117 (E): N 120.450 120.450 114.921 5.529 RESID 117 (E): HA 4.240 4.240 4.127 0.113 RESID 117 (E): C 177.260 177.260 176.122 1.138 RESID 117 (E): CA 57.042 57.042 57.386 -0.344 RESID 117 (E): CB 29.763 29.763 27.630 2.133 RESID 118 (G): N 108.905 108.905 106.985 1.920 RESID 118 (G): C 174.225 174.225 172.813 1.412 RESID 118 (G): CA 45.383 45.383 44.599 0.784 RESID 119 (H): N 117.625 117.625 124.547 -6.922 RESID 119 (H): HA 4.659 4.659 4.542 0.117 RESID 119 (H): C 174.439 174.439 175.365 -0.926 RESID 119 (H): CA 55.413 55.413 55.737 -0.324 RESID 119 (H): CB 28.904 28.904 28.441 0.463 RESID 120 (H): N 119.015 119.015 123.701 -4.686 RESID 120 (H): HA 4.672 4.672 3.810 0.862 RESID 120 (H): C 174.259 174.259 173.073 1.186 RESID 120 (H): CA 55.321 55.321 58.082 -2.761 RESID 120 (H): CB 29.098 29.098 28.986 0.112 RESID 121 (H): N 119.872 119.872 115.989 3.883 RESID 121 (H): HA 4.680 4.680 4.708 -0.028 RESID 121 (H): C 174.245 174.245 174.249 -0.004 RESID 121 (H): CA 55.389 55.389 54.984 0.405 RESID 121 (H): CB 29.259 29.259 32.480 -3.221 RESID 122 (H): N 120.597 120.597 120.944 -0.347 RESID 122 (H): HA 4.687 4.687 4.763 -0.076 RESID 122 (H): C 174.101 174.101 174.571 -0.470 RESID 122 (H): CA 55.386 55.386 55.906 -0.519 RESID 122 (H): CB 29.349 29.349 28.700 0.649 RESID 123 (H): N 120.680 120.680 127.474 -6.794 RESID 123 (H): HA 4.656 4.656 4.728 -0.072 RESID 123 (H): C 173.591 173.591 174.335 -0.744 RESID 123 (H): CA 55.563 55.563 55.872 -0.309 RESID 123 (H): CB 29.456 29.456 29.105 0.351 N HA C CA CB H RESID 3 (L): -3.750 0.116 0.044 0.058 -0.172 ----- RESID 4 (G): 1.901 ----- 0.911 0.404 ----- ----- RESID 5 (S): -2.177 0.090 0.311 0.998 -1.077 ----- RESID 6 (E): 3.078 0.004 1.146 0.614 0.246 ----- RESID 7 (S): 0.235 -0.397 1.031 0.936 0.339 ----- RESID 8 (E): -5.838 -0.221 -0.358 0.776 -0.546 ----- RESID 9 (T): -0.246 0.216 0.162 -2.276 1.073 ----- RESID 10 (G): 1.147 ----- -0.019 -0.078 ----- ----- RESID 11 (N): -6.215 -0.345 0.046 0.223 0.760 ----- RESID 12 (A): -0.379 1.227 1.486 -0.766 1.379 ----- RESID 13 (V): -1.444 0.555 1.101 -1.452 -0.289 ----- RESID 14 (V): -2.087 0.251 -0.322 0.739 0.835 ----- RESID 15 (V): -0.495 0.247 0.844 -0.280 0.930 ----- RESID 16 (F): 0.729 0.632 -0.236 1.111 0.109 ----- RESID 17 (G): 0.712 ----- 0.508 -0.469 ----- ----- RESID 18 (Y): -2.794 -0.288 0.398 -2.350 0.283 ----- RESID 19 (R): -0.809 -0.584 1.265 0.888 -2.825 ----- RESID 20 (E): 3.026 -0.183 5.316 2.243 1.816 ----- RESID 21 (A): -7.032 0.100 1.768 1.671 -0.570 ----- RESID 22 (I): -7.735 0.932 -0.928 -0.757 1.361 ----- RESID 23 (T): 0.298 -0.386 -1.104 1.496 1.118 ----- RESID 24 (K): -0.074 -0.352 -0.931 2.353 0.317 ----- RESID 25 (Q): -0.655 -0.149 0.752 1.029 -1.107 ----- RESID 26 (I): 1.936 0.450 -0.180 -2.121 -1.957 ----- RESID 27 (L): -1.645 -0.029 0.272 0.059 -0.286 ----- RESID 28 (A): -1.514 -0.066 0.807 0.251 0.023 ----- RESID 29 (Y): 1.522 -0.148 0.912 -0.325 -0.474 ----- RESID 30 (F): 0.035 -0.248 3.611 2.838 -1.165 ----- RESID 31 (A): 3.367 -0.073 -0.105 0.351 -0.617 ----- RESID 32 (Q): -2.322 -0.015 0.679 -1.164 0.358 ----- RESID 33 (F): 5.794 -0.776 0.416 0.667 -3.043 ----- RESID 34 (G): -1.139 ----- -1.221 -0.929 ----- ----- RESID 35 (E): -0.948 -0.554 1.743 1.757 -2.226 ----- RESID 36 (I): ----- 0.124 1.301 -0.485 0.403 ----- RESID 37 (L): 5.496 0.197 2.264 1.644 0.427 ----- RESID 38 (E): 1.748 -0.316 0.965 2.838 -0.950 ----- RESID 39 (D): -0.601 -0.172 1.912 0.232 -2.144 ----- RESID 40 (L): 4.344 -0.153 0.605 -0.053 -1.103 ----- RESID 41 (E): 1.025 -0.085 2.679 0.718 0.175 ----- RESID 42 (S): -0.200 -0.395 2.093 2.706 -1.931 ----- RESID 43 (E): -3.491 0.105 0.471 0.369 0.398 ----- RESID 44 (L): 2.993 -0.201 1.957 0.629 -1.490 ----- RESID 45 (G): 2.656 ----- 0.267 0.205 ----- ----- RESID 46 (D): 0.341 -0.110 1.302 0.884 -1.658 ----- RESID 47 (T): 4.915 0.257 0.035 -0.974 1.383 ----- RESID 48 (E): 3.803 -0.079 -0.527 -0.353 0.292 ----- RESID 49 (T): 3.961 -0.408 -0.149 -0.325 0.524 ----- RESID 50 (M): 1.877 -0.455 0.083 2.200 0.025 ----- RESID 51 (R): -2.055 -0.103 -0.192 -0.806 0.623 ----- RESID 52 (T): 0.525 0.363 0.235 -3.403 1.728 ----- RESID 53 (P): ----- -0.244 1.289 0.936 0.411 ----- RESID 54 (G): 3.234 ----- 0.913 -0.048 ----- ----- RESID 55 (Y): -2.487 -0.136 -0.019 1.638 0.725 ----- RESID 56 (F): -2.828 0.024 -0.207 -3.030 -0.080 ----- RESID 57 (F): 8.988 -0.311 1.571 1.387 -0.849 ----- RESID 58 (Q): -2.621 -0.243 -0.349 0.368 0.180 ----- RESID 59 (Q): -3.153 -0.070 0.075 -0.048 -0.001 ----- RESID 60 (A): 2.888 0.154 -0.916 -0.141 -0.305 ----- RESID 61 (P): ----- 0.117 0.500 -0.709 -0.136 ----- RESID 62 (N): -2.371 -0.183 1.068 0.591 -0.285 ----- RESID 63 (R): -1.266 -0.177 0.393 0.014 0.203 ----- RESID 64 (R): 0.692 -0.275 -0.393 1.090 0.522 ----- RESID 65 (R): 5.325 0.677 -0.742 -3.514 3.159 ----- RESID 66 (I): -0.313 0.490 -0.611 -2.482 1.143 ----- RESID 67 (S): 6.620 0.323 0.649 -1.196 1.136 ----- RESID 68 (R): 5.732 -0.046 0.814 1.233 0.362 ----- RESID 69 (E): 14.053 0.286 -0.650 -0.273 -0.618 ----- RESID 70 (H): 2.768 -1.276 -1.576 0.806 -1.574 ----- RESID 71 (G): 1.327 ----- 0.967 -0.299 ----- ----- RESID 72 (R): 4.049 -0.002 1.519 1.313 -0.563 ----- RESID 73 (T): -5.663 -0.794 -1.574 -1.844 0.071 ----- RESID 74 (W): -6.859 0.120 2.774 0.258 0.701 ----- RESID 75 (T): -3.932 -0.092 -2.844 -0.580 -1.967 ----- RESID 76 (K): 0.712 0.414 2.215 0.577 1.605 ----- RESID 77 (L): 3.166 -0.575 -0.523 1.743 1.292 ----- RESID 78 (T): 6.969 -0.316 -0.472 0.441 -2.426 ----- RESID 79 (Y): -1.058 0.465 0.249 1.095 1.215 ----- RESID 80 (A): 2.614 0.197 1.150 0.777 1.863 ----- RESID 81 (N): -1.132 0.411 1.393 0.087 1.653 ----- RESID 82 (H): 6.405 -0.311 -0.225 0.805 -1.786 ----- RESID 83 (S): -1.291 -0.080 1.369 -0.167 -0.990 ----- RESID 84 (S): 4.672 -0.118 -2.252 3.080 0.287 ----- RESID 85 (Y): -2.470 -0.472 -2.271 -1.220 -0.869 ----- RESID 86 (L): 1.001 -0.592 0.181 0.048 0.879 ----- RESID 87 (R): -0.813 -0.204 0.232 -0.942 -0.365 ----- RESID 88 (A): 2.299 -0.845 1.104 1.121 -0.141 ----- RESID 89 (L): -1.745 -0.391 3.105 2.816 0.693 ----- RESID 90 (R): -3.724 0.047 2.319 0.781 -1.057 ----- RESID 91 (E): -7.593 -0.538 -0.649 0.252 -1.729 ----- RESID 92 (H): 2.172 0.061 0.463 1.253 2.324 ----- RESID 93 (G): 8.434 ----- 0.510 0.051 ----- ----- RESID 94 (T): -3.794 -0.234 -0.146 -0.171 1.991 ----- RESID 95 (I): -2.482 -0.227 0.660 -0.568 -3.898 ----- RESID 96 (Y): 2.045 -0.190 -1.274 -0.512 -0.078 ----- RESID 97 (C): -1.933 -0.403 0.468 1.468 -1.445 ----- RESID 98 (G): -1.051 ----- -0.041 0.440 ----- ----- RESID 99 (A): 0.957 0.109 -0.228 -0.082 0.270 ----- RESID 100 (A): -0.042 -0.339 -0.227 -0.227 -1.339 ----- RESID 101 (I): -0.961 0.438 -0.333 -1.402 1.254 ----- RESID 102 (G): -1.798 ----- 0.496 -1.263 ----- ----- RESID 103 (C): ----- 0.275 -1.705 1.009 -1.212 ----- RESID 104 (V): -1.751 0.229 -0.903 -0.742 -1.122 ----- RESID 105 (P): ----- 0.236 0.265 0.836 0.427 ----- RESID 106 (Y): -1.872 -0.468 0.157 0.663 0.216 ----- RESID 107 (K): -3.588 -0.358 0.691 0.983 -0.151 ----- RESID 108 (H): 0.278 -0.019 0.623 0.296 -0.892 ----- RESID 109 (E): -0.790 0.125 -0.812 0.588 -0.194 ----- RESID 110 (L): -1.867 0.191 -0.178 -1.182 0.394 ----- RESID 111 (I): -0.760 -0.035 0.643 -0.569 -0.529 ----- RESID 112 (S): 0.177 -0.056 -0.539 -0.007 -0.145 ----- RESID 113 (E): -1.594 0.010 -0.061 -0.053 0.164 ----- RESID 114 (L): 0.152 -0.261 -0.339 -0.891 -1.629 ----- RESID 115 (S): -1.649 0.222 -0.392 -1.257 0.511 ----- RESID 116 (R): 1.591 -0.194 0.901 0.982 -0.450 ----- RESID 117 (E): 5.529 0.113 1.138 -0.344 2.133 ----- RESID 118 (G): 1.920 ----- 1.412 0.784 ----- ----- RESID 119 (H): -6.922 0.117 -0.926 -0.324 0.463 ----- RESID 120 (H): -4.686 0.862 1.186 -2.761 0.112 ----- RESID 121 (H): 3.883 -0.028 -0.004 0.405 -3.221 ----- RESID 122 (H): -0.347 -0.076 -0.470 -0.519 0.649 ----- RESID 123 (H): -6.794 -0.072 -0.744 -0.309 0.351 ----- DATA CS_STAT_INFO N RMS: 3.642 ppm Count: 116 Average Difference: -0.142 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 122 Average Difference: 0.029 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.276 ppm Count: 122 Average Difference: -0.338 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.257 ppm Count: 122 Average Difference: -0.142 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.236 ppm Count: 111 Average Difference: 0.112 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.736 -0.569 RESID 2 (S): C 170.960 170.960 173.292 -2.332 RESID 2 (S): CA 57.139 57.139 58.118 -0.979 RESID 2 (S): CB 63.027 63.027 64.001 -0.974 RESID 3 (L): N 123.102 123.102 124.537 -1.435 RESID 3 (L): HA 4.415 4.415 4.615 -0.200 RESID 3 (L): C 177.886 177.886 177.241 0.645 RESID 3 (L): CA 55.625 55.625 54.552 1.073 RESID 3 (L): CB 42.334 42.334 43.300 -0.966 RESID 4 (G): N 110.546 110.546 108.876 1.670 RESID 4 (G): C 174.473 174.473 174.331 0.142 RESID 4 (G): CA 45.270 45.270 44.379 0.891 RESID 5 (S): N 115.839 115.839 118.154 -2.315 RESID 5 (S): HA 4.472 4.472 4.477 -0.005 RESID 5 (S): C 175.085 175.085 175.051 0.034 RESID 5 (S): CA 58.419 58.419 58.331 0.088 RESID 5 (S): CB 63.648 63.648 64.304 -0.656 RESID 6 (E): N 122.855 122.855 122.626 0.229 RESID 6 (E): HA 4.340 4.340 4.339 0.001 RESID 6 (E): C 176.767 176.767 175.765 1.002 RESID 6 (E): CA 57.020 57.020 57.209 -0.189 RESID 6 (E): CB 29.785 29.785 30.055 -0.270 RESID 7 (S): N 116.046 116.046 115.085 0.961 RESID 7 (S): HA 4.444 4.444 4.616 -0.172 RESID 7 (S): C 174.946 174.946 174.317 0.629 RESID 7 (S): CA 58.587 58.587 57.511 1.076 RESID 7 (S): CB 63.645 63.645 63.111 0.534 RESID 8 (E): N 122.758 122.758 126.132 -3.374 RESID 8 (E): HA 4.372 4.372 4.200 0.172 RESID 8 (E): C 176.929 176.929 177.595 -0.666 RESID 8 (E): CA 56.902 56.902 58.111 -1.209 RESID 8 (E): CB 29.837 29.837 29.698 0.139 RESID 9 (T): N 113.221 113.221 113.390 -0.169 RESID 9 (T): HA 4.295 4.295 3.846 0.449 RESID 9 (T): C 175.371 175.371 175.460 -0.089 RESID 9 (T): CA 62.279 62.279 65.294 -3.015 RESID 9 (T): CB 69.828 69.828 67.093 2.735 RESID 10 (G): N 110.774 110.774 107.663 3.111 RESID 10 (G): C 173.283 173.283 173.849 -0.566 RESID 10 (G): CA 45.731 45.731 45.280 0.451 RESID 11 (N): N 116.215 116.215 116.189 0.026 RESID 11 (N): HA 4.267 4.267 4.432 -0.165 RESID 11 (N): C 174.352 174.352 173.869 0.483 RESID 11 (N): CA 52.467 52.467 53.406 -0.938 RESID 11 (N): CB 39.483 39.483 38.708 0.775 RESID 12 (A): N 121.979 121.979 120.059 1.920 RESID 12 (A): HA 5.985 5.985 5.577 0.408 RESID 12 (A): C 177.325 177.325 175.351 1.974 RESID 12 (A): CA 50.537 50.537 50.542 -0.005 RESID 12 (A): CB 21.830 21.830 22.376 -0.546 RESID 13 (V): N 116.191 116.191 116.698 -0.507 RESID 13 (V): HA 5.326 5.326 5.078 0.248 RESID 13 (V): C 175.275 175.275 174.372 0.903 RESID 13 (V): CA 58.762 58.762 59.454 -0.692 RESID 13 (V): CB 35.161 35.161 34.833 0.328 RESID 14 (V): N 119.334 119.334 121.942 -2.608 RESID 14 (V): HA 5.238 5.238 5.011 0.227 RESID 14 (V): C 174.716 174.716 175.307 -0.591 RESID 14 (V): CA 61.296 61.296 60.772 0.524 RESID 14 (V): CB 34.380 34.380 33.865 0.514 RESID 15 (V): N 127.812 127.812 126.451 1.361 RESID 15 (V): HA 5.308 5.308 5.170 0.139 RESID 15 (V): C 176.256 176.256 175.267 0.989 RESID 15 (V): CA 60.155 60.155 60.188 -0.033 RESID 15 (V): CB 33.301 33.301 32.898 0.403 RESID 16 (F): N 122.243 122.243 120.032 2.211 RESID 16 (F): HA 5.919 5.919 5.092 0.827 RESID 16 (F): C 174.623 174.623 174.558 0.065 RESID 16 (F): CA 56.135 56.135 55.163 0.972 RESID 16 (F): CB 42.093 42.093 41.816 0.276 RESID 17 (G): N 106.894 106.894 106.160 0.734 RESID 17 (G): C 174.023 174.023 173.737 0.286 RESID 17 (G): CA 44.961 44.961 45.268 -0.307 RESID 18 (Y): N 115.205 115.205 116.673 -1.468 RESID 18 (Y): HA 4.866 4.866 5.021 -0.155 RESID 18 (Y): C 173.847 173.847 173.756 0.091 RESID 18 (Y): CA 53.165 53.165 55.100 -1.935 RESID 18 (Y): CB 39.831 39.831 39.562 0.269 RESID 19 (R): N 116.814 116.814 119.634 -2.820 RESID 19 (R): HA 4.455 4.455 4.725 -0.270 RESID 19 (R): C 177.198 177.198 177.229 -0.031 RESID 19 (R): CA 54.928 54.928 54.845 0.083 RESID 19 (R): CB 30.721 30.721 33.434 -2.713 RESID 20 (E): N 125.261 125.261 122.986 2.275 RESID 20 (E): HA 4.057 4.057 4.103 -0.046 RESID 20 (E): C 180.643 180.643 178.288 2.355 RESID 20 (E): CA 59.529 59.529 59.666 -0.137 RESID 20 (E): CB 29.863 29.863 29.784 0.079 RESID 21 (A): N 119.760 119.760 120.231 -0.471 RESID 21 (A): HA 4.354 4.354 4.236 0.118 RESID 21 (A): C 179.291 179.291 178.787 0.504 RESID 21 (A): CA 54.680 54.680 54.163 0.518 RESID 21 (A): CB 19.410 19.410 18.366 1.044 RESID 22 (I): N 109.751 109.751 110.872 -1.121 RESID 22 (I): HA 5.175 5.175 4.565 0.610 RESID 22 (I): C 175.636 175.636 176.580 -0.944 RESID 22 (I): CA 60.231 60.231 60.041 0.190 RESID 22 (I): CB 38.445 38.445 37.507 0.938 RESID 23 (T): N 118.763 118.763 119.203 -0.440 RESID 23 (T): HA 3.375 3.375 3.840 -0.465 RESID 23 (T): C 175.159 175.159 176.320 -1.161 RESID 23 (T): CA 68.267 68.267 67.622 0.645 RESID 23 (T): CB 69.564 69.564 68.418 1.146 RESID 24 (K): N 118.723 118.723 118.944 -0.221 RESID 24 (K): HA 3.663 3.663 3.997 -0.334 RESID 24 (K): C 178.421 178.421 179.401 -0.980 RESID 24 (K): CA 61.054 61.054 59.087 1.967 RESID 24 (K): CB 31.781 31.781 31.119 0.662 RESID 25 (Q): N 118.276 118.276 118.205 0.071 RESID 25 (Q): HA 4.043 4.043 4.199 -0.156 RESID 25 (Q): C 179.248 179.248 178.854 0.394 RESID 25 (Q): CA 59.680 59.680 58.638 1.042 RESID 25 (Q): CB 28.245 28.245 29.178 -0.933 RESID 26 (I): N 122.000 122.000 120.199 1.801 RESID 26 (I): HA 3.769 3.769 3.768 0.001 RESID 26 (I): C 177.797 177.797 178.037 -0.240 RESID 26 (I): CA 62.178 62.178 62.604 -0.426 RESID 26 (I): CB 35.591 35.591 36.524 -0.933 RESID 27 (L): N 119.685 119.685 121.989 -2.304 RESID 27 (L): HA 3.918 3.918 4.052 -0.134 RESID 27 (L): C 178.173 178.173 177.362 0.811 RESID 27 (L): CA 58.307 58.307 57.994 0.313 RESID 27 (L): CB 41.087 41.087 41.509 -0.422 RESID 28 (A): N 118.927 118.927 119.146 -0.219 RESID 28 (A): HA 3.862 3.862 4.102 -0.240 RESID 28 (A): C 179.693 179.693 178.072 1.621 RESID 28 (A): CA 54.902 54.902 54.426 0.476 RESID 28 (A): CB 18.116 18.116 18.724 -0.608 RESID 29 (Y): N 119.687 119.687 117.637 2.050 RESID 29 (Y): HA 3.922 3.922 4.385 -0.463 RESID 29 (Y): C 178.234 178.234 177.617 0.617 RESID 29 (Y): CA 61.136 61.136 60.810 0.326 RESID 29 (Y): CB 38.376 38.376 39.555 -1.179 RESID 30 (F): N 115.353 115.353 118.691 -3.338 RESID 30 (F): HA 3.929 3.929 4.337 -0.408 RESID 30 (F): C 180.031 180.031 178.026 2.005 RESID 30 (F): CA 61.815 61.815 61.922 -0.107 RESID 30 (F): CB 37.951 37.951 38.934 -0.983 RESID 31 (A): N 125.929 125.929 118.659 7.270 RESID 31 (A): HA 4.462 4.462 4.318 0.144 RESID 31 (A): C 178.235 178.235 179.384 -1.149 RESID 31 (A): CA 53.794 53.794 53.408 0.386 RESID 31 (A): CB 17.482 17.482 17.881 -0.399 RESID 32 (Q): N 113.541 113.541 119.937 -6.396 RESID 32 (Q): HA 3.956 3.956 3.948 0.008 RESID 32 (Q): C 177.465 177.465 176.007 1.458 RESID 32 (Q): CA 56.959 56.959 57.968 -1.009 RESID 32 (Q): CB 29.085 29.085 28.551 0.534 RESID 33 (F): N 114.638 114.638 113.083 1.555 RESID 33 (F): HA 4.650 4.650 4.969 -0.319 RESID 33 (F): C 175.848 175.848 175.563 0.285 RESID 33 (F): CA 57.066 57.066 57.809 -0.742 RESID 33 (F): CB 37.930 37.930 40.625 -2.695 RESID 34 (G): N 106.452 106.452 106.262 0.190 RESID 34 (G): C 170.428 170.428 171.477 -1.049 RESID 34 (G): CA 44.564 44.564 45.182 -0.618 RESID 35 (E): N 118.228 118.228 118.749 -0.521 RESID 35 (E): HA 4.166 4.166 4.650 -0.484 RESID 35 (E): C 175.939 175.939 174.606 1.333 RESID 35 (E): CA 57.385 57.385 54.708 2.678 RESID 35 (E): CB 30.115 30.115 32.832 -2.717 RESID 36 (I): HA 4.564 4.564 4.317 0.247 RESID 36 (I): C 176.530 176.530 175.014 1.516 RESID 36 (I): CA 59.847 59.847 61.216 -1.369 RESID 36 (I): CB 41.594 41.594 38.853 2.741 RESID 37 (L): N 125.464 125.464 119.084 6.380 RESID 37 (L): HA 4.089 4.089 4.453 -0.364 RESID 37 (L): C 178.470 178.470 176.121 2.349 RESID 37 (L): CA 57.114 57.114 53.431 3.683 RESID 37 (L): CB 42.176 42.176 43.564 -1.388 RESID 38 (E): N 120.405 120.405 119.234 1.171 RESID 38 (E): HA 4.179 4.179 4.290 -0.111 RESID 38 (E): C 175.620 175.620 175.502 0.118 RESID 38 (E): CA 58.630 58.630 54.968 3.662 RESID 38 (E): CB 29.551 29.551 31.262 -1.711 RESID 39 (D): N 117.746 117.746 118.481 -0.735 RESID 39 (D): HA 4.502 4.502 4.373 0.129 RESID 39 (D): C 176.811 176.811 175.923 0.888 RESID 39 (D): CA 53.870 53.870 54.828 -0.958 RESID 39 (D): CB 40.381 40.381 40.594 -0.213 RESID 40 (L): N 127.180 127.180 124.715 2.465 RESID 40 (L): HA 4.310 4.310 4.371 -0.061 RESID 40 (L): C 177.950 177.950 177.916 0.034 RESID 40 (L): CA 55.104 55.104 56.675 -1.571 RESID 40 (L): CB 41.706 41.706 42.484 -0.778 RESID 41 (E): N 120.599 120.599 118.388 2.211 RESID 41 (E): HA 3.930 3.930 4.074 -0.144 RESID 41 (E): C 178.353 178.353 176.520 1.833 RESID 41 (E): CA 59.238 59.238 58.167 1.071 RESID 41 (E): CB 29.391 29.391 28.627 0.764 RESID 42 (S): N 114.356 114.356 118.168 -3.812 RESID 42 (S): HA 4.209 4.209 4.468 -0.259 RESID 42 (S): C 175.221 175.221 174.407 0.814 RESID 42 (S): CA 60.331 60.331 58.766 1.565 RESID 42 (S): CB 62.849 62.849 62.792 0.057 RESID 43 (E): N 119.711 119.711 125.222 -5.511 RESID 43 (E): HA 4.286 4.286 4.214 0.072 RESID 43 (E): C 176.893 176.893 176.795 0.098 RESID 43 (E): CA 57.593 57.593 57.991 -0.398 RESID 43 (E): CB 30.441 30.441 29.556 0.885 RESID 44 (L): N 117.788 117.788 118.384 -0.596 RESID 44 (L): HA 4.354 4.354 4.444 -0.090 RESID 44 (L): C 177.944 177.944 177.066 0.878 RESID 44 (L): CA 54.941 54.941 54.800 0.141 RESID 44 (L): CB 42.375 42.375 44.012 -1.637 RESID 45 (G): N 108.349 108.349 108.716 -0.367 RESID 45 (G): C 173.791 173.791 175.117 -1.326 RESID 45 (G): CA 45.637 45.637 44.585 1.052 RESID 46 (D): N 119.869 119.869 121.328 -1.459 RESID 46 (D): HA 4.689 4.689 4.214 0.475 RESID 46 (D): C 176.628 176.628 177.421 -0.793 RESID 46 (D): CA 54.021 54.021 56.923 -2.902 RESID 46 (D): CB 41.096 41.096 39.829 1.267 RESID 47 (T): N 113.962 113.962 111.823 2.139 RESID 47 (T): HA 4.258 4.258 4.220 0.038 RESID 47 (T): C 175.277 175.277 176.065 -0.788 RESID 47 (T): CA 62.715 62.715 63.868 -1.153 RESID 47 (T): CB 69.504 69.504 68.832 0.673 RESID 48 (E): N 121.748 121.748 123.302 -1.554 RESID 48 (E): HA 4.235 4.235 4.232 0.003 RESID 48 (E): C 177.221 177.221 177.657 -0.436 RESID 48 (E): CA 57.505 57.505 59.314 -1.809 RESID 48 (E): CB 29.718 29.718 28.916 0.802 RESID 49 (T): N 113.781 113.781 109.745 4.036 RESID 49 (T): HA 4.160 4.160 4.301 -0.141 RESID 49 (T): C 174.979 174.979 175.396 -0.417 RESID 49 (T): CA 62.989 62.989 62.657 0.332 RESID 49 (T): CB 69.198 69.198 68.725 0.473 RESID 50 (M): N 121.133 121.133 119.727 1.406 RESID 50 (M): HA 4.295 4.295 4.751 -0.456 RESID 50 (M): C 175.846 175.846 175.719 0.127 RESID 50 (M): CA 55.981 55.981 55.413 0.568 RESID 50 (M): CB 32.549 32.549 33.844 -1.295 RESID 51 (R): N 120.641 120.641 121.748 -1.107 RESID 51 (R): HA 4.338 4.338 4.516 -0.178 RESID 51 (R): C 176.213 176.213 175.874 0.339 RESID 51 (R): CA 55.879 55.879 55.733 0.147 RESID 51 (R): CB 30.606 30.606 29.392 1.214 RESID 52 (T): N 116.663 116.663 114.673 1.990 RESID 52 (T): HA 4.564 4.564 4.007 0.557 RESID 52 (T): C 172.814 172.814 172.508 0.306 RESID 52 (T): CA 59.828 59.828 61.568 -1.740 RESID 52 (T): CB 69.498 69.498 68.213 1.285 RESID 53 (P): HA 4.340 4.340 4.161 0.179 RESID 53 (P): C 177.518 177.518 177.595 -0.077 RESID 53 (P): CA 63.990 63.990 63.880 0.110 RESID 53 (P): CB 31.917 31.917 31.190 0.727 RESID 54 (G): N 108.804 108.804 111.740 -2.936 RESID 54 (G): C 174.121 174.121 173.440 0.681 RESID 54 (G): CA 45.369 45.369 44.965 0.404 RESID 55 (Y): N 119.872 119.872 122.480 -2.608 RESID 55 (Y): HA 4.360 4.360 4.750 -0.390 RESID 55 (Y): C 175.550 175.550 173.862 1.688 RESID 55 (Y): CA 58.508 58.508 56.843 1.665 RESID 55 (Y): CB 38.907 38.907 38.748 0.159 RESID 56 (F): N 121.248 121.248 121.472 -0.224 RESID 56 (F): HA 4.429 4.429 4.860 -0.431 RESID 56 (F): C 175.354 175.354 175.877 -0.523 RESID 56 (F): CA 58.138 58.138 56.704 1.434 RESID 56 (F): CB 39.513 39.513 41.186 -1.673 RESID 57 (F): N 121.226 121.226 120.839 0.387 RESID 57 (F): HA 4.473 4.473 5.001 -0.528 RESID 57 (F): C 175.182 175.182 174.360 0.822 RESID 57 (F): CA 57.826 57.826 55.884 1.942 RESID 57 (F): CB 39.529 39.529 40.774 -1.245 RESID 58 (Q): N 121.160 121.160 120.172 0.988 RESID 58 (Q): HA 4.232 4.232 4.553 -0.321 RESID 58 (Q): C 175.287 175.287 174.616 0.671 RESID 58 (Q): CA 55.406 55.406 54.784 0.622 RESID 58 (Q): CB 29.477 29.477 31.065 -1.588 RESID 59 (Q): N 120.923 120.923 120.636 0.287 RESID 59 (Q): HA 4.286 4.286 4.348 -0.062 RESID 59 (Q): C 175.318 175.318 175.032 0.286 RESID 59 (Q): CA 55.297 55.297 55.828 -0.531 RESID 59 (Q): CB 29.419 29.419 29.773 -0.354 RESID 60 (A): N 126.737 126.737 120.796 5.941 RESID 60 (A): HA 4.536 4.536 4.226 0.310 RESID 60 (A): C 175.924 175.924 174.980 0.944 RESID 60 (A): CA 50.682 50.682 51.872 -1.190 RESID 60 (A): CB 18.173 18.173 17.028 1.145 RESID 61 (P): HA 4.404 4.404 4.348 0.056 RESID 61 (P): C 176.902 176.902 176.408 0.494 RESID 61 (P): CA 63.549 63.549 63.109 0.440 RESID 61 (P): CB 31.981 31.981 31.969 0.012 RESID 62 (N): N 116.490 116.490 116.539 -0.049 RESID 62 (N): HA 4.600 4.600 4.522 0.078 RESID 62 (N): C 174.942 174.942 175.657 -0.715 RESID 62 (N): CA 53.299 53.299 54.352 -1.053 RESID 62 (N): CB 38.021 38.021 37.731 0.290 RESID 63 (R): N 120.117 120.117 119.447 0.670 RESID 63 (R): HA 4.361 4.361 4.163 0.198 RESID 63 (R): C 175.853 175.853 176.024 -0.171 RESID 63 (R): CA 55.555 55.555 57.270 -1.715 RESID 63 (R): CB 31.085 31.085 30.575 0.510 RESID 64 (R): N 123.061 123.061 118.524 4.537 RESID 64 (R): HA 4.300 4.300 4.079 0.221 RESID 64 (R): C 175.995 175.995 174.985 1.010 RESID 64 (R): CA 56.003 56.003 56.750 -0.747 RESID 64 (R): CB 30.480 30.480 29.779 0.701 RESID 65 (R): N 123.698 123.698 120.392 3.306 RESID 65 (R): HA 4.576 4.576 4.510 0.066 RESID 65 (R): C 176.085 176.085 175.690 0.395 RESID 65 (R): CA 55.448 55.448 54.831 0.617 RESID 65 (R): CB 31.155 31.155 31.998 -0.843 RESID 66 (I): N 120.928 120.928 123.385 -2.457 RESID 66 (I): HA 4.435 4.435 3.995 0.440 RESID 66 (I): C 175.488 175.488 175.157 0.331 RESID 66 (I): CA 60.214 60.214 61.575 -1.361 RESID 66 (I): CB 40.154 40.154 38.166 1.988 RESID 67 (S): N 119.534 119.534 122.853 -3.319 RESID 67 (S): HA 4.431 4.431 4.346 0.085 RESID 67 (S): C 174.034 174.034 174.757 -0.723 RESID 67 (S): CA 58.599 58.599 60.240 -1.641 RESID 67 (S): CB 63.499 63.499 63.862 -0.363 RESID 68 (R): N 124.936 124.936 119.382 5.554 RESID 68 (R): HA 4.575 4.575 4.530 0.045 RESID 68 (R): C 175.967 175.967 174.320 1.647 RESID 68 (R): CA 55.454 55.454 54.262 1.192 RESID 68 (R): CB 32.473 32.473 32.992 -0.519 RESID 69 (E): N 136.462 136.462 122.002 14.460 RESID 69 (E): HA 4.505 4.505 4.350 0.155 RESID 69 (E): C 174.852 174.852 175.580 -0.728 RESID 69 (E): CA 56.194 56.194 56.592 -0.398 RESID 69 (E): CB 29.801 29.801 29.951 -0.150 RESID 70 (H): N 120.728 120.728 119.687 1.041 RESID 70 (H): HA 3.736 3.736 4.863 -1.127 RESID 70 (H): C 171.455 171.455 173.273 -1.818 RESID 70 (H): CA 54.574 54.574 53.726 0.848 RESID 70 (H): CB 31.116 31.116 31.678 -0.562 RESID 71 (G): N 108.698 108.698 106.710 1.988 RESID 71 (G): C 174.611 174.611 173.759 0.852 RESID 71 (G): CA 43.064 43.064 43.046 0.018 RESID 72 (R): N 123.350 123.350 118.760 4.590 RESID 72 (R): HA 4.195 4.195 4.122 0.073 RESID 72 (R): C 178.495 178.495 176.919 1.576 RESID 72 (R): CA 60.196 60.196 59.128 1.068 RESID 72 (R): CB 30.822 30.822 31.220 -0.398 RESID 73 (T): N 103.467 103.467 107.590 -4.123 RESID 73 (T): HA 4.196 4.196 4.556 -0.360 RESID 73 (T): C 171.300 171.300 173.096 -1.796 RESID 73 (T): CA 59.336 59.336 61.266 -1.930 RESID 73 (T): CB 69.837 69.837 70.089 -0.252 RESID 74 (W): N 112.582 112.582 119.841 -7.259 RESID 74 (W): HA 5.707 5.707 5.697 0.010 RESID 74 (W): C 176.667 176.667 174.071 2.596 RESID 74 (W): CA 54.882 54.882 54.607 0.275 RESID 74 (W): CB 32.860 32.860 32.239 0.621 RESID 75 (T): N 114.629 114.629 116.391 -1.762 RESID 75 (T): HA 4.594 4.594 4.760 -0.166 RESID 75 (T): C 170.237 170.237 173.358 -3.121 RESID 75 (T): CA 61.354 61.354 60.660 0.694 RESID 75 (T): CB 69.887 69.887 71.639 -1.752 RESID 76 (K): N 130.596 130.596 127.406 3.190 RESID 76 (K): HA 5.722 5.722 5.529 0.193 RESID 76 (K): C 177.934 177.934 175.625 2.309 RESID 76 (K): CA 56.040 56.040 55.071 0.969 RESID 76 (K): CB 35.170 35.170 34.008 1.161 RESID 77 (L): N 128.006 128.006 127.851 0.155 RESID 77 (L): HA 4.287 4.287 4.719 -0.432 RESID 77 (L): C 174.557 174.557 176.225 -1.668 RESID 77 (L): CA 55.298 55.298 54.001 1.297 RESID 77 (L): CB 46.100 46.100 43.316 2.784 RESID 78 (T): N 123.666 123.666 121.022 2.644 RESID 78 (T): HA 4.435 4.435 4.928 -0.493 RESID 78 (T): C 174.067 174.067 174.037 0.030 RESID 78 (T): CA 62.500 62.500 61.560 0.940 RESID 78 (T): CB 67.902 67.902 69.564 -1.662 RESID 79 (Y): N 125.290 125.290 125.746 -0.456 RESID 79 (Y): HA 4.952 4.952 4.647 0.305 RESID 79 (Y): C 176.523 176.523 177.069 -0.546 RESID 79 (Y): CA 59.379 59.379 59.143 0.236 RESID 79 (Y): CB 39.819 39.819 39.404 0.416 RESID 80 (A): N 121.971 121.971 122.748 -0.777 RESID 80 (A): HA 4.060 4.060 3.819 0.241 RESID 80 (A): C 177.255 177.255 177.266 -0.011 RESID 80 (A): CA 53.930 53.930 53.873 0.057 RESID 80 (A): CB 19.186 19.186 17.071 2.115 RESID 81 (N): N 112.786 112.786 118.581 -5.795 RESID 81 (N): HA 5.097 5.097 4.879 0.218 RESID 81 (N): C 175.438 175.438 175.962 -0.524 RESID 81 (N): CA 51.488 51.488 52.715 -1.226 RESID 81 (N): CB 41.430 41.430 39.355 2.075 RESID 82 (H): N 123.560 123.560 123.709 -0.149 RESID 82 (H): HA 4.287 4.287 4.298 -0.011 RESID 82 (H): C 176.494 176.494 177.000 -0.506 RESID 82 (H): CA 59.091 59.091 60.594 -1.503 RESID 82 (H): CB 28.563 28.563 29.997 -1.434 RESID 83 (S): N 114.623 114.623 113.695 0.928 RESID 83 (S): HA 4.095 4.095 4.207 -0.112 RESID 83 (S): C 177.619 177.619 176.651 0.968 RESID 83 (S): CA 61.637 61.637 61.900 -0.263 RESID 83 (S): CB 61.644 61.644 62.872 -1.228 RESID 84 (S): N 120.863 120.863 117.730 3.133 RESID 84 (S): HA 3.935 3.935 3.944 -0.009 RESID 84 (S): C 173.466 173.466 176.093 -2.627 RESID 84 (S): CA 62.250 62.250 59.956 2.294 RESID 84 (S): CB 62.700 62.700 63.146 -0.446 RESID 85 (Y): N 122.263 122.263 124.177 -1.914 RESID 85 (Y): HA 3.769 3.769 4.076 -0.307 RESID 85 (Y): C 175.010 175.010 177.686 -2.676 RESID 85 (Y): CA 60.673 60.673 61.310 -0.637 RESID 85 (Y): CB 37.625 37.625 38.388 -0.763 RESID 86 (L): N 117.366 117.366 120.050 -2.684 RESID 86 (L): HA 3.537 3.537 3.725 -0.188 RESID 86 (L): C 179.942 179.942 178.820 1.122 RESID 86 (L): CA 57.269 57.269 57.301 -0.032 RESID 86 (L): CB 41.694 41.694 41.683 0.011 RESID 87 (R): N 118.578 118.578 117.959 0.619 RESID 87 (R): HA 3.848 3.848 3.973 -0.125 RESID 87 (R): C 178.784 178.784 178.050 0.734 RESID 87 (R): CA 57.441 57.441 58.641 -1.200 RESID 87 (R): CB 28.941 28.941 29.660 -0.719 RESID 88 (A): N 123.868 123.868 122.543 1.325 RESID 88 (A): HA 3.543 3.543 4.402 -0.859 RESID 88 (A): C 179.517 179.517 178.253 1.264 RESID 88 (A): CA 55.414 55.414 53.859 1.555 RESID 88 (A): CB 18.142 18.142 18.473 -0.331 RESID 89 (L): N 114.573 114.573 118.005 -3.432 RESID 89 (L): HA 3.924 3.924 4.217 -0.293 RESID 89 (L): C 180.088 180.088 176.642 3.446 RESID 89 (L): CA 57.417 57.417 54.988 2.429 RESID 89 (L): CB 41.886 41.886 40.551 1.335 RESID 90 (R): N 116.735 116.735 120.856 -4.121 RESID 90 (R): HA 4.132 4.132 4.162 -0.030 RESID 90 (R): C 177.429 177.429 175.918 1.511 RESID 90 (R): CA 57.799 57.799 57.158 0.641 RESID 90 (R): CB 29.834 29.834 29.495 0.339 RESID 91 (E): N 115.787 115.787 123.182 -7.395 RESID 91 (E): HA 4.147 4.147 4.403 -0.256 RESID 91 (E): C 176.303 176.303 175.053 1.250 RESID 91 (E): CA 55.336 55.336 57.077 -1.741 RESID 91 (E): CB 29.705 29.705 30.134 -0.429 RESID 92 (H): N 118.997 118.997 124.661 -5.664 RESID 92 (H): HA 4.271 4.271 4.729 -0.458 RESID 92 (H): C 176.823 176.823 175.830 0.993 RESID 92 (H): CA 59.453 59.453 55.223 4.230 RESID 92 (H): CB 30.812 30.812 30.254 0.558 RESID 93 (G): N 116.944 116.944 110.209 6.735 RESID 93 (G): C 174.512 174.512 174.255 0.257 RESID 93 (G): CA 44.976 44.976 45.234 -0.258 RESID 94 (T): N 117.838 117.838 118.254 -0.416 RESID 94 (T): HA 4.059 4.059 4.141 -0.082 RESID 94 (T): C 172.656 172.656 173.765 -1.109 RESID 94 (T): CA 63.330 63.330 63.386 -0.056 RESID 94 (T): CB 69.936 69.936 68.819 1.117 RESID 95 (I): N 124.155 124.155 127.767 -3.612 RESID 95 (I): HA 4.388 4.388 4.189 0.199 RESID 95 (I): C 175.534 175.534 175.125 0.409 RESID 95 (I): CA 59.777 59.777 61.040 -1.263 RESID 95 (I): CB 35.990 35.990 38.430 -2.440 RESID 96 (Y): N 130.370 130.370 128.483 1.887 RESID 96 (Y): HA 4.563 4.563 4.776 -0.213 RESID 96 (Y): C 174.539 174.539 175.589 -1.050 RESID 96 (Y): CA 57.456 57.456 58.526 -1.070 RESID 96 (Y): CB 41.727 41.727 42.014 -0.287 RESID 97 (C): N 123.936 123.936 124.278 -0.342 RESID 97 (C): HA 3.658 3.658 4.126 -0.468 RESID 97 (C): C 175.798 175.798 175.287 0.511 RESID 97 (C): CA 60.821 60.821 60.190 0.631 RESID 97 (C): CB 25.479 25.479 26.317 -0.838 RESID 98 (G): N 103.268 103.268 105.496 -2.228 RESID 98 (G): C 173.270 173.270 173.231 0.039 RESID 98 (G): CA 45.312 45.312 44.818 0.494 RESID 99 (A): N 123.511 123.511 123.120 0.391 RESID 99 (A): HA 4.695 4.695 4.604 0.091 RESID 99 (A): C 175.215 175.215 175.280 -0.065 RESID 99 (A): CA 50.778 50.778 51.062 -0.284 RESID 99 (A): CB 21.755 21.755 21.196 0.559 RESID 100 (A): N 124.957 124.957 123.769 1.188 RESID 100 (A): HA 4.633 4.633 5.223 -0.590 RESID 100 (A): C 177.477 177.477 178.079 -0.602 RESID 100 (A): CA 51.523 51.523 51.576 -0.053 RESID 100 (A): CB 18.169 18.169 19.279 -1.110 RESID 101 (I): N 121.598 121.598 119.673 1.925 RESID 101 (I): HA 4.455 4.455 4.303 0.152 RESID 101 (I): C 175.956 175.956 175.534 0.422 RESID 101 (I): CA 59.964 59.964 60.454 -0.490 RESID 101 (I): CB 39.835 39.835 38.321 1.514 RESID 102 (G): N 113.717 113.717 113.774 -0.057 RESID 102 (G): C 172.857 172.857 171.982 0.875 RESID 102 (G): CA 42.444 42.444 43.578 -1.135 RESID 103 (C): HA 5.534 5.534 5.586 -0.052 RESID 103 (C): C 172.624 172.624 173.453 -0.829 RESID 103 (C): CA 58.703 58.703 56.155 2.548 RESID 103 (C): CB 27.343 27.343 29.589 -2.246 RESID 104 (V): N 118.519 118.519 124.016 -5.497 RESID 104 (V): HA 4.905 4.905 4.773 0.132 RESID 104 (V): C 172.705 172.705 173.455 -0.750 RESID 104 (V): CA 57.413 57.413 58.304 -0.891 RESID 104 (V): CB 33.103 33.103 33.966 -0.863 RESID 105 (P): HA 4.615 4.615 4.615 0.000 RESID 105 (P): C 176.557 176.557 176.046 0.511 RESID 105 (P): CA 63.554 63.554 63.018 0.536 RESID 105 (P): CB 32.666 32.666 32.394 0.272 RESID 106 (Y): N 121.923 121.923 123.543 -1.620 RESID 106 (Y): HA 3.830 3.830 4.237 -0.407 RESID 106 (Y): C 174.643 174.643 174.909 -0.266 RESID 106 (Y): CA 61.018 61.018 60.262 0.756 RESID 106 (Y): CB 39.387 39.387 38.688 0.699 RESID 107 (K): N 124.087 124.087 127.032 -2.945 RESID 107 (K): HA 4.181 4.181 4.611 -0.430 RESID 107 (K): C 176.443 176.443 175.961 0.482 RESID 107 (K): CA 54.777 54.777 54.378 0.399 RESID 107 (K): CB 35.925 35.925 35.325 0.600 RESID 108 (H): N 124.171 124.171 124.557 -0.386 RESID 108 (H): HA 3.960 3.960 4.087 -0.127 RESID 108 (H): C 176.998 176.998 177.106 -0.108 RESID 108 (H): CA 59.599 59.599 60.307 -0.708 RESID 108 (H): CB 28.548 28.548 30.018 -1.470 RESID 109 (E): N 118.941 118.941 119.344 -0.403 RESID 109 (E): HA 3.913 3.913 3.876 0.037 RESID 109 (E): C 177.738 177.738 178.119 -0.381 RESID 109 (E): CA 59.337 59.337 59.686 -0.349 RESID 109 (E): CB 28.719 28.719 29.051 -0.332 RESID 110 (L): N 118.555 118.555 120.148 -1.593 RESID 110 (L): HA 4.001 4.001 3.855 0.146 RESID 110 (L): C 177.872 177.872 178.113 -0.241 RESID 110 (L): CA 56.373 56.373 57.732 -1.359 RESID 110 (L): CB 41.955 41.955 41.608 0.347 RESID 111 (I): N 117.129 117.129 118.403 -1.274 RESID 111 (I): HA 2.970 2.970 2.890 0.080 RESID 111 (I): C 178.773 178.773 178.137 0.636 RESID 111 (I): CA 62.738 62.738 63.153 -0.415 RESID 111 (I): CB 35.418 35.418 35.708 -0.290 RESID 112 (S): N 116.165 116.165 116.084 0.081 RESID 112 (S): HA 4.000 4.000 3.923 0.077 RESID 112 (S): C 176.313 176.313 176.728 -0.415 RESID 112 (S): CA 61.433 61.433 62.328 -0.895 RESID 112 (S): CB 62.188 62.188 62.416 -0.228 RESID 113 (E): N 120.732 120.732 121.743 -1.011 RESID 113 (E): HA 3.986 3.986 3.837 0.149 RESID 113 (E): C 178.799 178.799 178.998 -0.199 RESID 113 (E): CA 58.521 58.521 59.109 -0.588 RESID 113 (E): CB 29.382 29.382 29.568 -0.186 RESID 114 (L): N 119.452 119.452 119.363 0.089 RESID 114 (L): HA 3.723 3.723 3.910 -0.187 RESID 114 (L): C 179.184 179.184 179.056 0.128 RESID 114 (L): CA 56.684 56.684 57.735 -1.051 RESID 114 (L): CB 39.987 39.987 41.448 -1.461 RESID 115 (S): N 112.708 112.708 114.739 -2.031 RESID 115 (S): HA 4.615 4.615 4.372 0.243 RESID 115 (S): C 174.994 174.994 177.002 -2.008 RESID 115 (S): CA 59.706 59.706 62.055 -2.349 RESID 115 (S): CB 63.512 63.512 63.123 0.389 RESID 116 (R): N 121.600 121.600 119.878 1.722 RESID 116 (R): HA 4.241 4.241 4.174 0.067 RESID 116 (R): C 176.893 176.893 176.293 0.600 RESID 116 (R): CA 57.022 57.022 57.304 -0.283 RESID 116 (R): CB 30.163 30.163 30.584 -0.421 RESID 117 (E): N 120.450 120.450 117.861 2.589 RESID 117 (E): HA 4.240 4.240 4.096 0.144 RESID 117 (E): C 177.260 177.260 176.088 1.172 RESID 117 (E): CA 57.042 57.042 56.866 0.176 RESID 117 (E): CB 29.763 29.763 28.111 1.652 RESID 118 (G): N 108.905 108.905 111.902 -2.997 RESID 118 (G): C 174.225 174.225 174.671 -0.446 RESID 118 (G): CA 45.383 45.383 44.479 0.904 RESID 119 (H): N 117.625 117.625 125.123 -7.498 RESID 119 (H): HA 4.659 4.659 4.225 0.434 RESID 119 (H): C 174.439 174.439 175.844 -1.405 RESID 119 (H): CA 55.413 55.413 60.148 -4.735 RESID 119 (H): CB 28.904 28.904 30.293 -1.389 RESID 120 (H): N 119.015 119.015 117.359 1.656 RESID 120 (H): HA 4.672 4.672 4.443 0.229 RESID 120 (H): C 174.259 174.259 177.366 -3.107 RESID 120 (H): CA 55.321 55.321 58.109 -2.788 RESID 120 (H): CB 29.098 29.098 30.313 -1.215 RESID 121 (H): N 119.872 119.872 117.810 2.062 RESID 121 (H): HA 4.680 4.680 4.332 0.348 RESID 121 (H): C 174.245 174.245 175.033 -0.788 RESID 121 (H): CA 55.389 55.389 57.524 -2.135 RESID 121 (H): CB 29.259 29.259 30.563 -1.304 RESID 122 (H): N 120.597 120.597 115.229 5.368 RESID 122 (H): HA 4.687 4.687 4.504 0.183 RESID 122 (H): C 174.101 174.101 172.879 1.222 RESID 122 (H): CA 55.386 55.386 56.318 -0.931 RESID 122 (H): CB 29.349 29.349 30.387 -1.038 RESID 123 (H): N 120.680 120.680 125.141 -4.461 RESID 123 (H): HA 4.656 4.656 4.484 0.172 RESID 123 (H): C 173.591 173.591 173.223 0.368 RESID 123 (H): CA 55.563 55.563 55.929 -0.366 RESID 123 (H): CB 29.456 29.456 31.670 -2.214 N HA C CA CB H RESID 3 (L): -1.435 -0.200 0.645 1.073 -0.966 ----- RESID 4 (G): 1.670 ----- 0.142 0.891 ----- ----- RESID 5 (S): -2.315 -0.005 0.034 0.088 -0.656 ----- RESID 6 (E): 0.229 0.001 1.002 -0.189 -0.270 ----- RESID 7 (S): 0.961 -0.172 0.629 1.076 0.534 ----- RESID 8 (E): -3.374 0.172 -0.666 -1.209 0.139 ----- RESID 9 (T): -0.169 0.449 -0.089 -3.015 2.735 ----- RESID 10 (G): 3.111 ----- -0.566 0.451 ----- ----- RESID 11 (N): 0.026 -0.165 0.483 -0.938 0.775 ----- RESID 12 (A): 1.920 0.408 1.974 -0.005 -0.546 ----- RESID 13 (V): -0.507 0.248 0.903 -0.692 0.328 ----- RESID 14 (V): -2.608 0.227 -0.591 0.524 0.514 ----- RESID 15 (V): 1.361 0.139 0.989 -0.033 0.403 ----- RESID 16 (F): 2.211 0.827 0.065 0.972 0.276 ----- RESID 17 (G): 0.734 ----- 0.286 -0.307 ----- ----- RESID 18 (Y): -1.468 -0.155 0.091 -1.935 0.269 ----- RESID 19 (R): -2.820 -0.270 -0.031 0.083 -2.713 ----- RESID 20 (E): 2.275 -0.046 2.355 -0.137 0.079 ----- RESID 21 (A): -0.471 0.118 0.504 0.518 1.044 ----- RESID 22 (I): -1.121 0.610 -0.944 0.190 0.938 ----- RESID 23 (T): -0.440 -0.465 -1.161 0.645 1.146 ----- RESID 24 (K): -0.221 -0.334 -0.980 1.967 0.662 ----- RESID 25 (Q): 0.071 -0.156 0.394 1.042 -0.933 ----- RESID 26 (I): 1.801 0.001 -0.240 -0.426 -0.933 ----- RESID 27 (L): -2.304 -0.134 0.811 0.313 -0.422 ----- RESID 28 (A): -0.219 -0.240 1.621 0.476 -0.608 ----- RESID 29 (Y): 2.050 -0.463 0.617 0.326 -1.179 ----- RESID 30 (F): -3.338 -0.408 2.005 -0.107 -0.983 ----- RESID 31 (A): 7.270 0.144 -1.149 0.386 -0.399 ----- RESID 32 (Q): -6.396 0.008 1.458 -1.009 0.534 ----- RESID 33 (F): 1.555 -0.319 0.285 -0.742 -2.695 ----- RESID 34 (G): 0.190 ----- -1.049 -0.618 ----- ----- RESID 35 (E): -0.521 -0.484 1.333 2.678 -2.717 ----- RESID 36 (I): ----- 0.247 1.516 -1.369 2.741 ----- RESID 37 (L): 6.380 -0.364 2.349 3.683 -1.388 ----- RESID 38 (E): 1.171 -0.111 0.118 3.662 -1.711 ----- RESID 39 (D): -0.735 0.129 0.888 -0.958 -0.213 ----- RESID 40 (L): 2.465 -0.061 0.034 -1.571 -0.778 ----- RESID 41 (E): 2.211 -0.144 1.833 1.071 0.764 ----- RESID 42 (S): -3.812 -0.259 0.814 1.565 0.057 ----- RESID 43 (E): -5.511 0.072 0.098 -0.398 0.885 ----- RESID 44 (L): -0.596 -0.090 0.878 0.141 -1.637 ----- RESID 45 (G): -0.367 ----- -1.326 1.052 ----- ----- RESID 46 (D): -1.459 0.475 -0.793 -2.902 1.267 ----- RESID 47 (T): 2.139 0.038 -0.788 -1.153 0.673 ----- RESID 48 (E): -1.554 0.003 -0.436 -1.809 0.802 ----- RESID 49 (T): 4.036 -0.141 -0.417 0.332 0.473 ----- RESID 50 (M): 1.406 -0.456 0.127 0.568 -1.295 ----- RESID 51 (R): -1.107 -0.178 0.339 0.147 1.214 ----- RESID 52 (T): 1.990 0.557 0.306 -1.740 1.285 ----- RESID 53 (P): ----- 0.179 -0.077 0.110 0.727 ----- RESID 54 (G): -2.936 ----- 0.681 0.404 ----- ----- RESID 55 (Y): -2.608 -0.390 1.688 1.665 0.159 ----- RESID 56 (F): -0.224 -0.431 -0.523 1.434 -1.673 ----- RESID 57 (F): 0.387 -0.528 0.822 1.942 -1.245 ----- RESID 58 (Q): 0.988 -0.321 0.671 0.622 -1.588 ----- RESID 59 (Q): 0.287 -0.062 0.286 -0.531 -0.354 ----- RESID 60 (A): 5.941 0.310 0.944 -1.190 1.145 ----- RESID 61 (P): ----- 0.056 0.494 0.440 0.012 ----- RESID 62 (N): -0.049 0.078 -0.715 -1.053 0.290 ----- RESID 63 (R): 0.670 0.198 -0.171 -1.715 0.510 ----- RESID 64 (R): 4.537 0.221 1.010 -0.747 0.701 ----- RESID 65 (R): 3.306 0.066 0.395 0.617 -0.843 ----- RESID 66 (I): -2.457 0.440 0.331 -1.361 1.988 ----- RESID 67 (S): -3.319 0.085 -0.723 -1.641 -0.363 ----- RESID 68 (R): 5.554 0.045 1.647 1.192 -0.519 ----- RESID 69 (E): 14.460 0.155 -0.728 -0.398 -0.150 ----- RESID 70 (H): 1.041 -1.127 -1.818 0.848 -0.562 ----- RESID 71 (G): 1.988 ----- 0.852 0.018 ----- ----- RESID 72 (R): 4.590 0.073 1.576 1.068 -0.398 ----- RESID 73 (T): -4.123 -0.360 -1.796 -1.930 -0.252 ----- RESID 74 (W): -7.259 0.010 2.596 0.275 0.621 ----- RESID 75 (T): -1.762 -0.166 -3.121 0.694 -1.752 ----- RESID 76 (K): 3.190 0.193 2.309 0.969 1.161 ----- RESID 77 (L): 0.155 -0.432 -1.668 1.297 2.784 ----- RESID 78 (T): 2.644 -0.493 0.030 0.940 -1.662 ----- RESID 79 (Y): -0.456 0.305 -0.546 0.236 0.416 ----- RESID 80 (A): -0.777 0.241 -0.011 0.057 2.115 ----- RESID 81 (N): -5.795 0.218 -0.524 -1.226 2.075 ----- RESID 82 (H): -0.149 -0.011 -0.506 -1.503 -1.434 ----- RESID 83 (S): 0.928 -0.112 0.968 -0.263 -1.228 ----- RESID 84 (S): 3.133 -0.009 -2.627 2.294 -0.446 ----- RESID 85 (Y): -1.914 -0.307 -2.676 -0.637 -0.763 ----- RESID 86 (L): -2.684 -0.188 1.122 -0.032 0.011 ----- RESID 87 (R): 0.619 -0.125 0.734 -1.200 -0.719 ----- RESID 88 (A): 1.325 -0.859 1.264 1.555 -0.331 ----- RESID 89 (L): -3.432 -0.293 3.446 2.429 1.335 ----- RESID 90 (R): -4.121 -0.030 1.511 0.641 0.339 ----- RESID 91 (E): -7.395 -0.256 1.250 -1.741 -0.429 ----- RESID 92 (H): -5.664 -0.458 0.993 4.230 0.558 ----- RESID 93 (G): 6.735 ----- 0.257 -0.258 ----- ----- RESID 94 (T): -0.416 -0.082 -1.109 -0.056 1.117 ----- RESID 95 (I): -3.612 0.199 0.409 -1.263 -2.440 ----- RESID 96 (Y): 1.887 -0.213 -1.050 -1.070 -0.287 ----- RESID 97 (C): -0.342 -0.468 0.511 0.631 -0.838 ----- RESID 98 (G): -2.228 ----- 0.039 0.494 ----- ----- RESID 99 (A): 0.391 0.091 -0.065 -0.284 0.559 ----- RESID 100 (A): 1.188 -0.590 -0.602 -0.053 -1.110 ----- RESID 101 (I): 1.925 0.152 0.422 -0.490 1.514 ----- RESID 102 (G): -0.057 ----- 0.875 -1.135 ----- ----- RESID 103 (C): ----- -0.052 -0.829 2.548 -2.246 ----- RESID 104 (V): -5.497 0.132 -0.750 -0.891 -0.863 ----- RESID 105 (P): ----- 0.000 0.511 0.536 0.272 ----- RESID 106 (Y): -1.620 -0.407 -0.266 0.756 0.699 ----- RESID 107 (K): -2.945 -0.430 0.482 0.399 0.600 ----- RESID 108 (H): -0.386 -0.127 -0.108 -0.708 -1.470 ----- RESID 109 (E): -0.403 0.037 -0.381 -0.349 -0.332 ----- RESID 110 (L): -1.593 0.146 -0.241 -1.359 0.347 ----- RESID 111 (I): -1.274 0.080 0.636 -0.415 -0.290 ----- RESID 112 (S): 0.081 0.077 -0.415 -0.895 -0.228 ----- RESID 113 (E): -1.011 0.149 -0.199 -0.588 -0.186 ----- RESID 114 (L): 0.089 -0.187 0.128 -1.051 -1.461 ----- RESID 115 (S): -2.031 0.243 -2.008 -2.349 0.389 ----- RESID 116 (R): 1.722 0.067 0.600 -0.283 -0.421 ----- RESID 117 (E): 2.589 0.144 1.172 0.176 1.652 ----- RESID 118 (G): -2.997 ----- -0.446 0.904 ----- ----- RESID 119 (H): -7.498 0.434 -1.405 -4.735 -1.389 ----- RESID 120 (H): 1.656 0.229 -3.107 -2.788 -1.215 ----- RESID 121 (H): 2.062 0.348 -0.788 -2.135 -1.304 ----- RESID 122 (H): 5.368 0.183 1.222 -0.931 -1.038 ----- RESID 123 (H): -4.461 0.172 0.368 -0.366 -2.214 ----- DATA CS_STAT_INFO N RMS: 3.222 ppm Count: 116 Average Difference: 0.084 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 122 Average Difference: 0.020 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 122 Average Difference: -0.144 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.353 ppm Count: 122 Average Difference: 0.062 +/- 1.357 ppm DATA CS_STAT_INFO CB RMS: 1.169 ppm Count: 111 Average Difference: 0.139 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.434 -0.267 RESID 2 (S): C 170.960 170.960 174.631 -3.671 RESID 2 (S): CA 57.139 57.139 58.958 -1.819 RESID 2 (S): CB 63.027 63.027 63.659 -0.632 RESID 3 (L): N 123.102 123.102 122.655 0.447 RESID 3 (L): HA 4.415 4.415 4.164 0.251 RESID 3 (L): C 177.886 177.886 178.723 -0.837 RESID 3 (L): CA 55.625 55.625 55.642 -0.017 RESID 3 (L): CB 42.334 42.334 41.711 0.624 RESID 4 (G): N 110.546 110.546 113.810 -3.264 RESID 4 (G): C 174.473 174.473 174.368 0.105 RESID 4 (G): CA 45.270 45.270 45.040 0.230 RESID 5 (S): N 115.839 115.839 118.954 -3.115 RESID 5 (S): HA 4.472 4.472 4.625 -0.153 RESID 5 (S): C 175.085 175.085 173.655 1.430 RESID 5 (S): CA 58.419 58.419 57.942 0.477 RESID 5 (S): CB 63.648 63.648 65.795 -2.147 RESID 6 (E): N 122.855 122.855 124.732 -1.877 RESID 6 (E): HA 4.340 4.340 4.410 -0.070 RESID 6 (E): C 176.767 176.767 175.935 0.832 RESID 6 (E): CA 57.020 57.020 55.908 1.112 RESID 6 (E): CB 29.785 29.785 28.215 1.570 RESID 7 (S): N 116.046 116.046 117.784 -1.738 RESID 7 (S): HA 4.444 4.444 4.300 0.144 RESID 7 (S): C 174.946 174.946 175.483 -0.537 RESID 7 (S): CA 58.587 58.587 58.718 -0.131 RESID 7 (S): CB 63.645 63.645 63.171 0.474 RESID 8 (E): N 122.758 122.758 127.273 -4.515 RESID 8 (E): HA 4.372 4.372 4.243 0.129 RESID 8 (E): C 176.929 176.929 176.410 0.519 RESID 8 (E): CA 56.902 56.902 57.787 -0.885 RESID 8 (E): CB 29.837 29.837 30.049 -0.212 RESID 9 (T): N 113.221 113.221 115.569 -2.348 RESID 9 (T): HA 4.295 4.295 4.084 0.211 RESID 9 (T): C 175.371 175.371 173.343 2.028 RESID 9 (T): CA 62.279 62.279 61.945 0.334 RESID 9 (T): CB 69.828 69.828 68.558 1.270 RESID 10 (G): N 110.774 110.774 111.688 -0.914 RESID 10 (G): C 173.283 173.283 174.345 -1.062 RESID 10 (G): CA 45.731 45.731 45.288 0.443 RESID 11 (N): N 116.215 116.215 118.304 -2.089 RESID 11 (N): HA 4.267 4.267 4.774 -0.507 RESID 11 (N): C 174.352 174.352 174.642 -0.290 RESID 11 (N): CA 52.467 52.467 53.054 -0.587 RESID 11 (N): CB 39.483 39.483 38.820 0.663 RESID 12 (A): N 121.979 121.979 122.543 -0.564 RESID 12 (A): HA 5.985 5.985 4.724 1.261 RESID 12 (A): C 177.325 177.325 176.460 0.865 RESID 12 (A): CA 50.537 50.537 51.706 -1.169 RESID 12 (A): CB 21.830 21.830 19.599 2.231 RESID 13 (V): N 116.191 116.191 117.014 -0.823 RESID 13 (V): HA 5.326 5.326 5.002 0.324 RESID 13 (V): C 175.275 175.275 174.414 0.861 RESID 13 (V): CA 58.762 58.762 59.248 -0.486 RESID 13 (V): CB 35.161 35.161 35.308 -0.147 RESID 14 (V): N 119.334 119.334 121.302 -1.968 RESID 14 (V): HA 5.238 5.238 4.669 0.569 RESID 14 (V): C 174.716 174.716 174.960 -0.244 RESID 14 (V): CA 61.296 61.296 61.427 -0.131 RESID 14 (V): CB 34.380 34.380 33.171 1.209 RESID 15 (V): N 127.812 127.812 128.080 -0.268 RESID 15 (V): HA 5.308 5.308 5.293 0.015 RESID 15 (V): C 176.256 176.256 175.231 1.025 RESID 15 (V): CA 60.155 60.155 61.080 -0.925 RESID 15 (V): CB 33.301 33.301 33.355 -0.054 RESID 16 (F): N 122.243 122.243 121.484 0.759 RESID 16 (F): HA 5.919 5.919 5.134 0.785 RESID 16 (F): C 174.623 174.623 174.780 -0.157 RESID 16 (F): CA 56.135 56.135 55.233 0.902 RESID 16 (F): CB 42.093 42.093 42.143 -0.050 RESID 17 (G): N 106.894 106.894 105.862 1.032 RESID 17 (G): C 174.023 174.023 173.714 0.309 RESID 17 (G): CA 44.961 44.961 45.312 -0.351 RESID 18 (Y): N 115.205 115.205 118.271 -3.066 RESID 18 (Y): HA 4.866 4.866 4.955 -0.089 RESID 18 (Y): C 173.847 173.847 173.561 0.286 RESID 18 (Y): CA 53.165 53.165 55.886 -2.721 RESID 18 (Y): CB 39.831 39.831 39.618 0.213 RESID 19 (R): N 116.814 116.814 117.668 -0.854 RESID 19 (R): HA 4.455 4.455 4.641 -0.186 RESID 19 (R): C 177.198 177.198 177.129 0.069 RESID 19 (R): CA 54.928 54.928 54.662 0.266 RESID 19 (R): CB 30.721 30.721 32.237 -1.516 RESID 20 (E): N 125.261 125.261 120.219 5.042 RESID 20 (E): HA 4.057 4.057 4.070 -0.013 RESID 20 (E): C 180.643 180.643 178.087 2.556 RESID 20 (E): CA 59.529 59.529 59.219 0.310 RESID 20 (E): CB 29.863 29.863 29.562 0.301 RESID 21 (A): N 119.760 119.760 118.962 0.798 RESID 21 (A): HA 4.354 4.354 4.224 0.130 RESID 21 (A): C 179.291 179.291 178.446 0.845 RESID 21 (A): CA 54.680 54.680 53.965 0.715 RESID 21 (A): CB 19.410 19.410 18.484 0.926 RESID 22 (I): N 109.751 109.751 113.409 -3.658 RESID 22 (I): HA 5.175 5.175 4.348 0.827 RESID 22 (I): C 175.636 175.636 176.367 -0.731 RESID 22 (I): CA 60.231 60.231 60.009 0.222 RESID 22 (I): CB 38.445 38.445 36.849 1.595 RESID 23 (T): N 118.763 118.763 119.647 -0.884 RESID 23 (T): HA 3.375 3.375 3.746 -0.371 RESID 23 (T): C 175.159 175.159 176.386 -1.227 RESID 23 (T): CA 68.267 68.267 67.463 0.804 RESID 23 (T): CB 69.564 69.564 68.626 0.938 RESID 24 (K): N 118.723 118.723 119.819 -1.096 RESID 24 (K): HA 3.663 3.663 4.004 -0.341 RESID 24 (K): C 178.421 178.421 179.387 -0.966 RESID 24 (K): CA 61.054 61.054 59.257 1.797 RESID 24 (K): CB 31.781 31.781 31.647 0.134 RESID 25 (Q): N 118.276 118.276 118.923 -0.647 RESID 25 (Q): HA 4.043 4.043 4.097 -0.054 RESID 25 (Q): C 179.248 179.248 178.592 0.656 RESID 25 (Q): CA 59.680 59.680 58.977 0.703 RESID 25 (Q): CB 28.245 28.245 28.814 -0.569 RESID 26 (I): N 122.000 122.000 119.256 2.744 RESID 26 (I): HA 3.769 3.769 3.493 0.276 RESID 26 (I): C 177.797 177.797 177.909 -0.112 RESID 26 (I): CA 62.178 62.178 63.937 -1.759 RESID 26 (I): CB 35.591 35.591 37.573 -1.982 RESID 27 (L): N 119.685 119.685 122.414 -2.729 RESID 27 (L): HA 3.918 3.918 3.947 -0.029 RESID 27 (L): C 178.173 178.173 177.969 0.204 RESID 27 (L): CA 58.307 58.307 58.240 0.066 RESID 27 (L): CB 41.087 41.087 41.577 -0.490 RESID 28 (A): N 118.927 118.927 119.544 -0.617 RESID 28 (A): HA 3.862 3.862 4.089 -0.227 RESID 28 (A): C 179.693 179.693 178.529 1.164 RESID 28 (A): CA 54.902 54.902 54.569 0.333 RESID 28 (A): CB 18.116 18.116 18.439 -0.323 RESID 29 (Y): N 119.687 119.687 117.690 1.997 RESID 29 (Y): HA 3.922 3.922 4.350 -0.428 RESID 29 (Y): C 178.234 178.234 177.086 1.148 RESID 29 (Y): CA 61.136 61.136 60.567 0.569 RESID 29 (Y): CB 38.376 38.376 39.540 -1.164 RESID 30 (F): N 115.353 115.353 117.826 -2.473 RESID 30 (F): HA 3.929 3.929 4.481 -0.552 RESID 30 (F): C 180.031 180.031 176.953 3.078 RESID 30 (F): CA 61.815 61.815 59.340 2.475 RESID 30 (F): CB 37.951 37.951 38.837 -0.886 RESID 31 (A): N 125.929 125.929 123.325 2.604 RESID 31 (A): HA 4.462 4.462 4.059 0.403 RESID 31 (A): C 178.235 178.235 178.879 -0.644 RESID 31 (A): CA 53.794 53.794 54.858 -1.064 RESID 31 (A): CB 17.482 17.482 17.921 -0.439 RESID 32 (Q): N 113.541 113.541 118.314 -4.773 RESID 32 (Q): HA 3.956 3.956 3.937 0.019 RESID 32 (Q): C 177.465 177.465 177.385 0.080 RESID 32 (Q): CA 56.959 56.959 57.864 -0.905 RESID 32 (Q): CB 29.085 29.085 28.208 0.877 RESID 33 (F): N 114.638 114.638 115.274 -0.636 RESID 33 (F): HA 4.650 4.650 4.527 0.123 RESID 33 (F): C 175.848 175.848 177.100 -1.252 RESID 33 (F): CA 57.066 57.066 59.593 -2.527 RESID 33 (F): CB 37.930 37.930 40.185 -2.255 RESID 34 (G): N 106.452 106.452 107.446 -0.994 RESID 34 (G): C 170.428 170.428 173.308 -2.880 RESID 34 (G): CA 44.564 44.564 44.770 -0.206 RESID 35 (E): N 118.228 118.228 124.730 -6.502 RESID 35 (E): HA 4.166 4.166 4.185 -0.019 RESID 35 (E): C 175.939 175.939 175.167 0.772 RESID 35 (E): CA 57.385 57.385 57.281 0.104 RESID 35 (E): CB 30.115 30.115 29.275 0.840 RESID 36 (I): HA 4.564 4.564 4.294 0.270 RESID 36 (I): C 176.530 176.530 174.774 1.756 RESID 36 (I): CA 59.847 59.847 60.709 -0.862 RESID 36 (I): CB 41.594 41.594 39.894 1.700 RESID 37 (L): N 125.464 125.464 117.271 8.193 RESID 37 (L): HA 4.089 4.089 4.496 -0.407 RESID 37 (L): C 178.470 178.470 177.022 1.448 RESID 37 (L): CA 57.114 57.114 52.960 4.154 RESID 37 (L): CB 42.176 42.176 44.048 -1.872 RESID 38 (E): N 120.405 120.405 120.308 0.097 RESID 38 (E): HA 4.179 4.179 3.953 0.226 RESID 38 (E): C 175.620 175.620 176.301 -0.681 RESID 38 (E): CA 58.630 58.630 58.313 0.317 RESID 38 (E): CB 29.551 29.551 30.406 -0.855 RESID 39 (D): N 117.746 117.746 115.333 2.413 RESID 39 (D): HA 4.502 4.502 4.346 0.156 RESID 39 (D): C 176.811 176.811 174.313 2.498 RESID 39 (D): CA 53.870 53.870 54.983 -1.113 RESID 39 (D): CB 40.381 40.381 40.561 -0.180 RESID 40 (L): N 127.180 127.180 120.993 6.187 RESID 40 (L): HA 4.310 4.310 4.651 -0.341 RESID 40 (L): C 177.950 177.950 177.006 0.944 RESID 40 (L): CA 55.104 55.104 55.912 -0.808 RESID 40 (L): CB 41.706 41.706 44.191 -2.485 RESID 41 (E): N 120.599 120.599 115.523 5.076 RESID 41 (E): HA 3.930 3.930 4.600 -0.670 RESID 41 (E): C 178.353 178.353 175.361 2.992 RESID 41 (E): CA 59.238 59.238 56.572 2.666 RESID 41 (E): CB 29.391 29.391 31.689 -2.298 RESID 42 (S): N 114.356 114.356 112.610 1.746 RESID 42 (S): HA 4.209 4.209 4.923 -0.714 RESID 42 (S): C 175.221 175.221 172.872 2.349 RESID 42 (S): CA 60.331 60.331 56.570 3.761 RESID 42 (S): CB 62.849 62.849 65.403 -2.554 RESID 43 (E): N 119.711 119.711 125.171 -5.460 RESID 43 (E): HA 4.286 4.286 4.518 -0.232 RESID 43 (E): C 176.893 176.893 177.007 -0.114 RESID 43 (E): CA 57.593 57.593 56.972 0.621 RESID 43 (E): CB 30.441 30.441 31.759 -1.318 RESID 44 (L): N 117.788 117.788 117.909 -0.121 RESID 44 (L): HA 4.354 4.354 4.495 -0.141 RESID 44 (L): C 177.944 177.944 178.059 -0.115 RESID 44 (L): CA 54.941 54.941 55.229 -0.288 RESID 44 (L): CB 42.375 42.375 43.675 -1.300 RESID 45 (G): N 108.349 108.349 106.800 1.549 RESID 45 (G): C 173.791 173.791 173.561 0.230 RESID 45 (G): CA 45.637 45.637 45.388 0.249 RESID 46 (D): N 119.869 119.869 119.120 0.749 RESID 46 (D): HA 4.689 4.689 4.795 -0.106 RESID 46 (D): C 176.628 176.628 175.210 1.418 RESID 46 (D): CA 54.021 54.021 53.259 0.762 RESID 46 (D): CB 41.096 41.096 43.496 -2.400 RESID 47 (T): N 113.962 113.962 112.650 1.312 RESID 47 (T): HA 4.258 4.258 4.002 0.256 RESID 47 (T): C 175.277 175.277 174.907 0.370 RESID 47 (T): CA 62.715 62.715 63.504 -0.789 RESID 47 (T): CB 69.504 69.504 68.703 0.801 RESID 48 (E): N 121.748 121.748 116.403 5.345 RESID 48 (E): HA 4.235 4.235 4.407 -0.172 RESID 48 (E): C 177.221 177.221 176.556 0.665 RESID 48 (E): CA 57.505 57.505 57.137 0.368 RESID 48 (E): CB 29.718 29.718 29.402 0.316 RESID 49 (T): N 113.781 113.781 110.900 2.881 RESID 49 (T): HA 4.160 4.160 4.396 -0.236 RESID 49 (T): C 174.979 174.979 174.950 0.029 RESID 49 (T): CA 62.989 62.989 64.067 -1.078 RESID 49 (T): CB 69.198 69.198 69.000 0.198 RESID 50 (M): N 121.133 121.133 122.365 -1.232 RESID 50 (M): HA 4.295 4.295 4.554 -0.259 RESID 50 (M): C 175.846 175.846 175.008 0.838 RESID 50 (M): CA 55.981 55.981 55.412 0.569 RESID 50 (M): CB 32.549 32.549 32.378 0.171 RESID 51 (R): N 120.641 120.641 122.867 -2.226 RESID 51 (R): HA 4.338 4.338 4.727 -0.389 RESID 51 (R): C 176.213 176.213 174.968 1.245 RESID 51 (R): CA 55.879 55.879 55.608 0.271 RESID 51 (R): CB 30.606 30.606 32.146 -1.540 RESID 52 (T): N 116.663 116.663 109.602 7.061 RESID 52 (T): HA 4.564 4.564 4.798 -0.234 RESID 52 (T): C 172.814 172.814 172.852 -0.038 RESID 52 (T): CA 59.828 59.828 59.152 0.676 RESID 52 (T): CB 69.498 69.498 70.920 -1.422 RESID 53 (P): HA 4.340 4.340 4.430 -0.090 RESID 53 (P): C 177.518 177.518 176.324 1.194 RESID 53 (P): CA 63.990 63.990 63.601 0.389 RESID 53 (P): CB 31.917 31.917 32.158 -0.241 RESID 54 (G): N 108.804 108.804 107.036 1.768 RESID 54 (G): C 174.121 174.121 173.026 1.095 RESID 54 (G): CA 45.369 45.369 45.357 0.012 RESID 55 (Y): N 119.872 119.872 119.275 0.597 RESID 55 (Y): HA 4.360 4.360 4.015 0.345 RESID 55 (Y): C 175.550 175.550 174.653 0.897 RESID 55 (Y): CA 58.508 58.508 57.918 0.590 RESID 55 (Y): CB 38.907 38.907 38.166 0.741 RESID 56 (F): N 121.248 121.248 117.184 4.064 RESID 56 (F): HA 4.429 4.429 4.840 -0.411 RESID 56 (F): C 175.354 175.354 175.686 -0.332 RESID 56 (F): CA 58.138 58.138 56.942 1.196 RESID 56 (F): CB 39.513 39.513 40.654 -1.141 RESID 57 (F): N 121.226 121.226 117.091 4.135 RESID 57 (F): HA 4.473 4.473 4.937 -0.464 RESID 57 (F): C 175.182 175.182 175.130 0.052 RESID 57 (F): CA 57.826 57.826 56.300 1.526 RESID 57 (F): CB 39.529 39.529 39.901 -0.372 RESID 58 (Q): N 121.160 121.160 123.151 -1.991 RESID 58 (Q): HA 4.232 4.232 4.526 -0.294 RESID 58 (Q): C 175.287 175.287 176.437 -1.150 RESID 58 (Q): CA 55.406 55.406 54.624 0.782 RESID 58 (Q): CB 29.477 29.477 30.117 -0.640 RESID 59 (Q): N 120.923 120.923 123.170 -2.247 RESID 59 (Q): HA 4.286 4.286 4.119 0.167 RESID 59 (Q): C 175.318 175.318 176.221 -0.903 RESID 59 (Q): CA 55.297 55.297 57.952 -2.655 RESID 59 (Q): CB 29.419 29.419 29.296 0.124 RESID 60 (A): N 126.737 126.737 120.100 6.637 RESID 60 (A): HA 4.536 4.536 4.164 0.372 RESID 60 (A): C 175.924 175.924 175.271 0.653 RESID 60 (A): CA 50.682 50.682 51.916 -1.234 RESID 60 (A): CB 18.173 18.173 17.645 0.527 RESID 61 (P): HA 4.404 4.404 4.375 0.029 RESID 61 (P): C 176.902 176.902 176.350 0.552 RESID 61 (P): CA 63.549 63.549 62.836 0.714 RESID 61 (P): CB 31.981 31.981 30.431 1.550 RESID 62 (N): N 116.490 116.490 120.163 -3.673 RESID 62 (N): HA 4.600 4.600 4.319 0.281 RESID 62 (N): C 174.942 174.942 173.918 1.024 RESID 62 (N): CA 53.299 53.299 54.231 -0.932 RESID 62 (N): CB 38.021 38.021 37.784 0.237 RESID 63 (R): N 120.117 120.117 118.903 1.214 RESID 63 (R): HA 4.361 4.361 4.686 -0.325 RESID 63 (R): C 175.853 175.853 175.165 0.688 RESID 63 (R): CA 55.555 55.555 54.509 1.046 RESID 63 (R): CB 31.085 31.085 33.236 -2.151 RESID 64 (R): N 123.061 123.061 120.216 2.845 RESID 64 (R): HA 4.300 4.300 4.629 -0.329 RESID 64 (R): C 175.995 175.995 176.006 -0.011 RESID 64 (R): CA 56.003 56.003 56.012 -0.009 RESID 64 (R): CB 30.480 30.480 30.042 0.438 RESID 65 (R): N 123.698 123.698 119.227 4.471 RESID 65 (R): HA 4.576 4.576 4.828 -0.252 RESID 65 (R): C 176.085 176.085 176.365 -0.280 RESID 65 (R): CA 55.448 55.448 54.947 0.501 RESID 65 (R): CB 31.155 31.155 29.843 1.312 RESID 66 (I): N 120.928 120.928 119.136 1.792 RESID 66 (I): HA 4.435 4.435 4.228 0.207 RESID 66 (I): C 175.488 175.488 176.654 -1.166 RESID 66 (I): CA 60.214 60.214 63.080 -2.866 RESID 66 (I): CB 40.154 40.154 38.743 1.411 RESID 67 (S): N 119.534 119.534 110.934 8.600 RESID 67 (S): HA 4.431 4.431 4.356 0.075 RESID 67 (S): C 174.034 174.034 173.244 0.790 RESID 67 (S): CA 58.599 58.599 58.326 0.273 RESID 67 (S): CB 63.499 63.499 63.235 0.264 RESID 68 (R): N 124.936 124.936 122.028 2.908 RESID 68 (R): HA 4.575 4.575 4.546 0.029 RESID 68 (R): C 175.967 175.967 175.776 0.191 RESID 68 (R): CA 55.454 55.454 55.438 0.016 RESID 68 (R): CB 32.473 32.473 30.763 1.710 RESID 69 (E): N 136.462 136.462 122.018 14.444 RESID 69 (E): HA 4.505 4.505 4.239 0.266 RESID 69 (E): C 174.852 174.852 175.421 -0.569 RESID 69 (E): CA 56.194 56.194 56.936 -0.742 RESID 69 (E): CB 29.801 29.801 30.066 -0.265 RESID 70 (H): N 120.728 120.728 118.345 2.383 RESID 70 (H): HA 3.736 3.736 4.670 -0.934 RESID 70 (H): C 171.455 171.455 173.235 -1.780 RESID 70 (H): CA 54.574 54.574 54.242 0.332 RESID 70 (H): CB 31.116 31.116 32.293 -1.177 RESID 71 (G): N 108.698 108.698 106.632 2.066 RESID 71 (G): C 174.611 174.611 173.849 0.762 RESID 71 (G): CA 43.064 43.064 44.687 -1.623 RESID 72 (R): N 123.350 123.350 117.443 5.907 RESID 72 (R): HA 4.195 4.195 4.434 -0.239 RESID 72 (R): C 178.495 178.495 175.859 2.636 RESID 72 (R): CA 60.196 60.196 57.657 2.539 RESID 72 (R): CB 30.822 30.822 30.691 0.131 RESID 73 (T): N 103.467 103.467 111.155 -7.688 RESID 73 (T): HA 4.196 4.196 4.538 -0.342 RESID 73 (T): C 171.300 171.300 173.130 -1.830 RESID 73 (T): CA 59.336 59.336 61.731 -2.395 RESID 73 (T): CB 69.837 69.837 69.704 0.133 RESID 74 (W): N 112.582 112.582 118.930 -6.348 RESID 74 (W): HA 5.707 5.707 5.495 0.212 RESID 74 (W): C 176.667 176.667 173.849 2.818 RESID 74 (W): CA 54.882 54.882 54.514 0.367 RESID 74 (W): CB 32.860 32.860 32.043 0.817 RESID 75 (T): N 114.629 114.629 118.887 -4.258 RESID 75 (T): HA 4.594 4.594 4.622 -0.028 RESID 75 (T): C 170.237 170.237 173.535 -3.298 RESID 75 (T): CA 61.354 61.354 61.456 -0.102 RESID 75 (T): CB 69.887 69.887 71.870 -1.983 RESID 76 (K): N 130.596 130.596 129.513 1.083 RESID 76 (K): HA 5.722 5.722 5.024 0.698 RESID 76 (K): C 177.934 177.934 175.636 2.298 RESID 76 (K): CA 56.040 56.040 55.852 0.188 RESID 76 (K): CB 35.170 35.170 33.108 2.062 RESID 77 (L): N 128.006 128.006 130.102 -2.096 RESID 77 (L): HA 4.287 4.287 4.590 -0.303 RESID 77 (L): C 174.557 174.557 175.872 -1.315 RESID 77 (L): CA 55.298 55.298 53.854 1.444 RESID 77 (L): CB 46.100 46.100 41.997 4.103 RESID 78 (T): N 123.666 123.666 120.566 3.100 RESID 78 (T): HA 4.435 4.435 4.544 -0.109 RESID 78 (T): C 174.067 174.067 173.840 0.227 RESID 78 (T): CA 62.500 62.500 61.790 0.710 RESID 78 (T): CB 67.902 67.902 69.898 -1.996 RESID 79 (Y): N 125.290 125.290 125.362 -0.072 RESID 79 (Y): HA 4.952 4.952 4.536 0.416 RESID 79 (Y): C 176.523 176.523 175.739 0.784 RESID 79 (Y): CA 59.379 59.379 57.783 1.596 RESID 79 (Y): CB 39.819 39.819 38.795 1.024 RESID 80 (A): N 121.971 121.971 119.234 2.737 RESID 80 (A): HA 4.060 4.060 3.998 0.062 RESID 80 (A): C 177.255 177.255 175.872 1.383 RESID 80 (A): CA 53.930 53.930 53.429 0.501 RESID 80 (A): CB 19.186 19.186 18.101 1.085 RESID 81 (N): N 112.786 112.786 116.312 -3.526 RESID 81 (N): HA 5.097 5.097 4.993 0.104 RESID 81 (N): C 175.438 175.438 174.291 1.147 RESID 81 (N): CA 51.488 51.488 52.005 -0.517 RESID 81 (N): CB 41.430 41.430 41.105 0.326 RESID 82 (H): N 123.560 123.560 120.125 3.435 RESID 82 (H): HA 4.287 4.287 4.518 -0.231 RESID 82 (H): C 176.494 176.494 176.888 -0.394 RESID 82 (H): CA 59.091 59.091 58.787 0.304 RESID 82 (H): CB 28.563 28.563 30.399 -1.836 RESID 83 (S): N 114.623 114.623 115.144 -0.521 RESID 83 (S): HA 4.095 4.095 4.314 -0.219 RESID 83 (S): C 177.619 177.619 176.233 1.386 RESID 83 (S): CA 61.637 61.637 61.497 0.140 RESID 83 (S): CB 61.644 61.644 62.717 -1.073 RESID 84 (S): N 120.863 120.863 115.702 5.161 RESID 84 (S): HA 3.935 3.935 4.299 -0.364 RESID 84 (S): C 173.466 173.466 175.981 -2.515 RESID 84 (S): CA 62.250 62.250 60.527 1.723 RESID 84 (S): CB 62.700 62.700 62.331 0.369 RESID 85 (Y): N 122.263 122.263 123.631 -1.368 RESID 85 (Y): HA 3.769 3.769 4.189 -0.420 RESID 85 (Y): C 175.010 175.010 176.907 -1.897 RESID 85 (Y): CA 60.673 60.673 61.840 -1.167 RESID 85 (Y): CB 37.625 37.625 38.371 -0.746 RESID 86 (L): N 117.366 117.366 117.517 -0.151 RESID 86 (L): HA 3.537 3.537 3.958 -0.421 RESID 86 (L): C 179.942 179.942 178.606 1.336 RESID 86 (L): CA 57.269 57.269 57.420 -0.151 RESID 86 (L): CB 41.694 41.694 41.543 0.151 RESID 87 (R): N 118.578 118.578 118.462 0.116 RESID 87 (R): HA 3.848 3.848 4.104 -0.256 RESID 87 (R): C 178.784 178.784 177.947 0.837 RESID 87 (R): CA 57.441 57.441 58.938 -1.497 RESID 87 (R): CB 28.941 28.941 30.872 -1.931 RESID 88 (A): N 123.868 123.868 120.303 3.565 RESID 88 (A): HA 3.543 3.543 4.184 -0.641 RESID 88 (A): C 179.517 179.517 178.297 1.220 RESID 88 (A): CA 55.414 55.414 53.616 1.798 RESID 88 (A): CB 18.142 18.142 18.033 0.109 RESID 89 (L): N 114.573 114.573 118.683 -4.110 RESID 89 (L): HA 3.924 3.924 4.011 -0.087 RESID 89 (L): C 180.088 180.088 176.197 3.891 RESID 89 (L): CA 57.417 57.417 55.013 2.404 RESID 89 (L): CB 41.886 41.886 41.685 0.201 RESID 90 (R): N 116.735 116.735 119.223 -2.488 RESID 90 (R): HA 4.132 4.132 4.228 -0.096 RESID 90 (R): C 177.429 177.429 176.460 0.969 RESID 90 (R): CA 57.799 57.799 56.084 1.715 RESID 90 (R): CB 29.834 29.834 28.897 0.937 RESID 91 (E): N 115.787 115.787 123.172 -7.385 RESID 91 (E): HA 4.147 4.147 4.321 -0.174 RESID 91 (E): C 176.303 176.303 176.387 -0.084 RESID 91 (E): CA 55.336 55.336 57.253 -1.917 RESID 91 (E): CB 29.705 29.705 30.069 -0.364 RESID 92 (H): N 118.997 118.997 119.312 -0.315 RESID 92 (H): HA 4.271 4.271 4.430 -0.159 RESID 92 (H): C 176.823 176.823 175.694 1.129 RESID 92 (H): CA 59.453 59.453 57.048 2.405 RESID 92 (H): CB 30.812 30.812 29.685 1.127 RESID 93 (G): N 116.944 116.944 116.393 0.551 RESID 93 (G): C 174.512 174.512 174.480 0.032 RESID 93 (G): CA 44.976 44.976 44.696 0.280 RESID 94 (T): N 117.838 117.838 119.579 -1.741 RESID 94 (T): HA 4.059 4.059 4.566 -0.507 RESID 94 (T): C 172.656 172.656 172.575 0.081 RESID 94 (T): CA 63.330 63.330 61.988 1.342 RESID 94 (T): CB 69.936 69.936 68.295 1.641 RESID 95 (I): N 124.155 124.155 126.471 -2.316 RESID 95 (I): HA 4.388 4.388 4.714 -0.326 RESID 95 (I): C 175.534 175.534 174.822 0.712 RESID 95 (I): CA 59.777 59.777 60.473 -0.696 RESID 95 (I): CB 35.990 35.990 39.507 -3.517 RESID 96 (Y): N 130.370 130.370 128.532 1.838 RESID 96 (Y): HA 4.563 4.563 4.770 -0.207 RESID 96 (Y): C 174.539 174.539 175.619 -1.080 RESID 96 (Y): CA 57.456 57.456 57.744 -0.288 RESID 96 (Y): CB 41.727 41.727 41.747 -0.020 RESID 97 (C): N 123.936 123.936 125.872 -1.936 RESID 97 (C): HA 3.658 3.658 3.998 -0.340 RESID 97 (C): C 175.798 175.798 175.369 0.429 RESID 97 (C): CA 60.821 60.821 59.926 0.895 RESID 97 (C): CB 25.479 25.479 27.303 -1.824 RESID 98 (G): N 103.268 103.268 105.250 -1.982 RESID 98 (G): C 173.270 173.270 173.275 -0.005 RESID 98 (G): CA 45.312 45.312 44.561 0.751 RESID 99 (A): N 123.511 123.511 122.066 1.445 RESID 99 (A): HA 4.695 4.695 4.572 0.123 RESID 99 (A): C 175.215 175.215 175.090 0.125 RESID 99 (A): CA 50.778 50.778 51.064 -0.286 RESID 99 (A): CB 21.755 21.755 21.606 0.149 RESID 100 (A): N 124.957 124.957 125.166 -0.209 RESID 100 (A): HA 4.633 4.633 5.420 -0.787 RESID 100 (A): C 177.477 177.477 177.957 -0.480 RESID 100 (A): CA 51.523 51.523 50.601 0.922 RESID 100 (A): CB 18.169 18.169 19.811 -1.642 RESID 101 (I): N 121.598 121.598 120.850 0.748 RESID 101 (I): HA 4.455 4.455 4.665 -0.209 RESID 101 (I): C 175.956 175.956 175.172 0.784 RESID 101 (I): CA 59.964 59.964 59.934 0.030 RESID 101 (I): CB 39.835 39.835 38.603 1.232 RESID 102 (G): N 113.717 113.717 112.775 0.942 RESID 102 (G): C 172.857 172.857 172.949 -0.092 RESID 102 (G): CA 42.444 42.444 43.715 -1.271 RESID 103 (C): HA 5.534 5.534 4.949 0.585 RESID 103 (C): C 172.624 172.624 174.079 -1.455 RESID 103 (C): CA 58.703 58.703 57.981 0.722 RESID 103 (C): CB 27.343 27.343 27.501 -0.158 RESID 104 (V): N 118.519 118.519 121.571 -3.052 RESID 104 (V): HA 4.905 4.905 4.708 0.197 RESID 104 (V): C 172.705 172.705 173.700 -0.995 RESID 104 (V): CA 57.413 57.413 57.952 -0.539 RESID 104 (V): CB 33.103 33.103 33.255 -0.152 RESID 105 (P): HA 4.615 4.615 4.607 0.008 RESID 105 (P): C 176.557 176.557 176.237 0.320 RESID 105 (P): CA 63.554 63.554 62.719 0.835 RESID 105 (P): CB 32.666 32.666 32.456 0.210 RESID 106 (Y): N 121.923 121.923 123.763 -1.840 RESID 106 (Y): HA 3.830 3.830 4.185 -0.355 RESID 106 (Y): C 174.643 174.643 174.690 -0.047 RESID 106 (Y): CA 61.018 61.018 59.377 1.641 RESID 106 (Y): CB 39.387 39.387 37.764 1.623 RESID 107 (K): N 124.087 124.087 127.506 -3.419 RESID 107 (K): HA 4.181 4.181 4.439 -0.258 RESID 107 (K): C 176.443 176.443 176.530 -0.087 RESID 107 (K): CA 54.777 54.777 54.851 -0.074 RESID 107 (K): CB 35.925 35.925 33.607 2.318 RESID 108 (H): N 124.171 124.171 124.174 -0.003 RESID 108 (H): HA 3.960 3.960 4.036 -0.076 RESID 108 (H): C 176.998 176.998 177.467 -0.469 RESID 108 (H): CA 59.599 59.599 60.560 -0.962 RESID 108 (H): CB 28.548 28.548 29.850 -1.302 RESID 109 (E): N 118.941 118.941 119.790 -0.849 RESID 109 (E): HA 3.913 3.913 4.003 -0.090 RESID 109 (E): C 177.738 177.738 178.224 -0.486 RESID 109 (E): CA 59.337 59.337 59.226 0.111 RESID 109 (E): CB 28.719 28.719 29.171 -0.452 RESID 110 (L): N 118.555 118.555 120.378 -1.823 RESID 110 (L): HA 4.001 4.001 3.947 0.054 RESID 110 (L): C 177.872 177.872 178.270 -0.398 RESID 110 (L): CA 56.373 56.373 57.747 -1.374 RESID 110 (L): CB 41.955 41.955 41.642 0.313 RESID 111 (I): N 117.129 117.129 118.789 -1.660 RESID 111 (I): HA 2.970 2.970 3.201 -0.231 RESID 111 (I): C 178.773 178.773 178.352 0.421 RESID 111 (I): CA 62.738 62.738 63.500 -0.762 RESID 111 (I): CB 35.418 35.418 35.891 -0.473 RESID 112 (S): N 116.165 116.165 116.040 0.125 RESID 112 (S): HA 4.000 4.000 4.046 -0.046 RESID 112 (S): C 176.313 176.313 176.895 -0.582 RESID 112 (S): CA 61.433 61.433 61.674 -0.241 RESID 112 (S): CB 62.188 62.188 62.431 -0.242 RESID 113 (E): N 120.732 120.732 120.257 0.475 RESID 113 (E): HA 3.986 3.986 4.035 -0.049 RESID 113 (E): C 178.799 178.799 179.045 -0.246 RESID 113 (E): CA 58.521 58.521 58.823 -0.302 RESID 113 (E): CB 29.382 29.382 29.628 -0.246 RESID 114 (L): N 119.452 119.452 115.519 3.933 RESID 114 (L): HA 3.723 3.723 4.342 -0.619 RESID 114 (L): C 179.184 179.184 178.596 0.588 RESID 114 (L): CA 56.684 56.684 56.233 0.451 RESID 114 (L): CB 39.987 39.987 41.172 -1.185 RESID 115 (S): N 112.708 112.708 115.002 -2.294 RESID 115 (S): HA 4.615 4.615 4.370 0.245 RESID 115 (S): C 174.994 174.994 174.861 0.133 RESID 115 (S): CA 59.706 59.706 60.188 -0.482 RESID 115 (S): CB 63.512 63.512 63.176 0.336 RESID 116 (R): N 121.600 121.600 119.073 2.527 RESID 116 (R): HA 4.241 4.241 4.289 -0.048 RESID 116 (R): C 176.893 176.893 176.491 0.402 RESID 116 (R): CA 57.022 57.022 56.075 0.947 RESID 116 (R): CB 30.163 30.163 29.726 0.438 RESID 117 (E): N 120.450 120.450 122.185 -1.735 RESID 117 (E): HA 4.240 4.240 4.177 0.063 RESID 117 (E): C 177.260 177.260 176.137 1.123 RESID 117 (E): CA 57.042 57.042 56.025 1.018 RESID 117 (E): CB 29.763 29.763 28.566 1.197 RESID 118 (G): N 108.905 108.905 113.243 -4.338 RESID 118 (G): C 174.225 174.225 173.049 1.176 RESID 118 (G): CA 45.383 45.383 44.980 0.403 RESID 119 (H): N 117.625 117.625 120.306 -2.681 RESID 119 (H): HA 4.659 4.659 5.042 -0.383 RESID 119 (H): C 174.439 174.439 174.629 -0.190 RESID 119 (H): CA 55.413 55.413 55.979 -0.566 RESID 119 (H): CB 28.904 28.904 32.322 -3.418 RESID 120 (H): N 119.015 119.015 122.271 -3.256 RESID 120 (H): HA 4.672 4.672 4.874 -0.202 RESID 120 (H): C 174.259 174.259 175.056 -0.797 RESID 120 (H): CA 55.321 55.321 55.138 0.183 RESID 120 (H): CB 29.098 29.098 29.330 -0.232 RESID 121 (H): N 119.872 119.872 120.749 -0.877 RESID 121 (H): HA 4.680 4.680 4.584 0.096 RESID 121 (H): C 174.245 174.245 174.020 0.225 RESID 121 (H): CA 55.389 55.389 55.389 -0.000 RESID 121 (H): CB 29.259 29.259 30.549 -1.290 RESID 122 (H): N 120.597 120.597 119.641 0.956 RESID 122 (H): HA 4.687 4.687 4.464 0.223 RESID 122 (H): C 174.101 174.101 174.187 -0.086 RESID 122 (H): CA 55.386 55.386 55.797 -0.411 RESID 122 (H): CB 29.349 29.349 29.723 -0.374 RESID 123 (H): N 120.680 120.680 122.809 -2.129 RESID 123 (H): HA 4.656 4.656 4.652 0.004 RESID 123 (H): C 173.591 173.591 174.411 -0.820 RESID 123 (H): CA 55.563 55.563 55.457 0.106 RESID 123 (H): CB 29.456 29.456 30.675 -1.220 N HA C CA CB H RESID 3 (L): 0.447 0.251 -0.837 -0.017 0.624 ----- RESID 4 (G): -3.264 ----- 0.105 0.230 ----- ----- RESID 5 (S): -3.115 -0.153 1.430 0.477 -2.147 ----- RESID 6 (E): -1.877 -0.070 0.832 1.112 1.570 ----- RESID 7 (S): -1.738 0.144 -0.537 -0.131 0.474 ----- RESID 8 (E): -4.515 0.129 0.519 -0.885 -0.212 ----- RESID 9 (T): -2.348 0.211 2.028 0.334 1.270 ----- RESID 10 (G): -0.914 ----- -1.062 0.443 ----- ----- RESID 11 (N): -2.089 -0.507 -0.290 -0.587 0.663 ----- RESID 12 (A): -0.564 1.261 0.865 -1.169 2.231 ----- RESID 13 (V): -0.823 0.324 0.861 -0.486 -0.147 ----- RESID 14 (V): -1.968 0.569 -0.244 -0.131 1.209 ----- RESID 15 (V): -0.268 0.015 1.025 -0.925 -0.054 ----- RESID 16 (F): 0.759 0.785 -0.157 0.902 -0.050 ----- RESID 17 (G): 1.032 ----- 0.309 -0.351 ----- ----- RESID 18 (Y): -3.066 -0.089 0.286 -2.721 0.213 ----- RESID 19 (R): -0.854 -0.186 0.069 0.266 -1.516 ----- RESID 20 (E): 5.042 -0.013 2.556 0.310 0.301 ----- RESID 21 (A): 0.798 0.130 0.845 0.715 0.926 ----- RESID 22 (I): -3.658 0.827 -0.731 0.222 1.595 ----- RESID 23 (T): -0.884 -0.371 -1.227 0.804 0.938 ----- RESID 24 (K): -1.096 -0.341 -0.966 1.797 0.134 ----- RESID 25 (Q): -0.647 -0.054 0.656 0.703 -0.569 ----- RESID 26 (I): 2.744 0.276 -0.112 -1.759 -1.982 ----- RESID 27 (L): -2.729 -0.029 0.204 0.066 -0.490 ----- RESID 28 (A): -0.617 -0.227 1.164 0.333 -0.323 ----- RESID 29 (Y): 1.997 -0.428 1.148 0.569 -1.164 ----- RESID 30 (F): -2.473 -0.552 3.078 2.475 -0.886 ----- RESID 31 (A): 2.604 0.403 -0.644 -1.064 -0.439 ----- RESID 32 (Q): -4.773 0.019 0.080 -0.905 0.877 ----- RESID 33 (F): -0.636 0.123 -1.252 -2.527 -2.255 ----- RESID 34 (G): -0.994 ----- -2.880 -0.206 ----- ----- RESID 35 (E): -6.502 -0.019 0.772 0.104 0.840 ----- RESID 36 (I): ----- 0.270 1.756 -0.862 1.700 ----- RESID 37 (L): 8.193 -0.407 1.448 4.154 -1.872 ----- RESID 38 (E): 0.097 0.226 -0.681 0.317 -0.855 ----- RESID 39 (D): 2.413 0.156 2.498 -1.113 -0.180 ----- RESID 40 (L): 6.187 -0.341 0.944 -0.808 -2.485 ----- RESID 41 (E): 5.076 -0.670 2.992 2.666 -2.298 ----- RESID 42 (S): 1.746 -0.714 2.349 3.761 -2.554 ----- RESID 43 (E): -5.460 -0.232 -0.114 0.621 -1.318 ----- RESID 44 (L): -0.121 -0.141 -0.115 -0.288 -1.300 ----- RESID 45 (G): 1.549 ----- 0.230 0.249 ----- ----- RESID 46 (D): 0.749 -0.106 1.418 0.762 -2.400 ----- RESID 47 (T): 1.312 0.256 0.370 -0.789 0.801 ----- RESID 48 (E): 5.345 -0.172 0.665 0.368 0.316 ----- RESID 49 (T): 2.881 -0.236 0.029 -1.078 0.198 ----- RESID 50 (M): -1.232 -0.259 0.838 0.569 0.171 ----- RESID 51 (R): -2.226 -0.389 1.245 0.271 -1.540 ----- RESID 52 (T): 7.061 -0.234 -0.038 0.676 -1.422 ----- RESID 53 (P): ----- -0.090 1.194 0.389 -0.241 ----- RESID 54 (G): 1.768 ----- 1.095 0.012 ----- ----- RESID 55 (Y): 0.597 0.345 0.897 0.590 0.741 ----- RESID 56 (F): 4.064 -0.411 -0.332 1.196 -1.141 ----- RESID 57 (F): 4.135 -0.464 0.052 1.526 -0.372 ----- RESID 58 (Q): -1.991 -0.294 -1.150 0.782 -0.640 ----- RESID 59 (Q): -2.247 0.167 -0.903 -2.655 0.124 ----- RESID 60 (A): 6.637 0.372 0.653 -1.234 0.527 ----- RESID 61 (P): ----- 0.029 0.552 0.714 1.550 ----- RESID 62 (N): -3.673 0.281 1.024 -0.932 0.237 ----- RESID 63 (R): 1.214 -0.325 0.688 1.046 -2.151 ----- RESID 64 (R): 2.845 -0.329 -0.011 -0.009 0.438 ----- RESID 65 (R): 4.471 -0.252 -0.280 0.501 1.312 ----- RESID 66 (I): 1.792 0.207 -1.166 -2.866 1.411 ----- RESID 67 (S): 8.600 0.075 0.790 0.273 0.264 ----- RESID 68 (R): 2.908 0.029 0.191 0.016 1.710 ----- RESID 69 (E): 14.444 0.266 -0.569 -0.742 -0.265 ----- RESID 70 (H): 2.383 -0.934 -1.780 0.332 -1.177 ----- RESID 71 (G): 2.066 ----- 0.762 -1.623 ----- ----- RESID 72 (R): 5.907 -0.239 2.636 2.539 0.131 ----- RESID 73 (T): -7.688 -0.342 -1.830 -2.395 0.133 ----- RESID 74 (W): -6.348 0.212 2.818 0.367 0.817 ----- RESID 75 (T): -4.258 -0.028 -3.298 -0.102 -1.983 ----- RESID 76 (K): 1.083 0.698 2.298 0.188 2.062 ----- RESID 77 (L): -2.096 -0.303 -1.315 1.444 4.103 ----- RESID 78 (T): 3.100 -0.109 0.227 0.710 -1.996 ----- RESID 79 (Y): -0.072 0.416 0.784 1.596 1.024 ----- RESID 80 (A): 2.737 0.062 1.383 0.501 1.085 ----- RESID 81 (N): -3.526 0.104 1.147 -0.517 0.326 ----- RESID 82 (H): 3.435 -0.231 -0.394 0.304 -1.836 ----- RESID 83 (S): -0.521 -0.219 1.386 0.140 -1.073 ----- RESID 84 (S): 5.161 -0.364 -2.515 1.723 0.369 ----- RESID 85 (Y): -1.368 -0.420 -1.897 -1.167 -0.746 ----- RESID 86 (L): -0.151 -0.421 1.336 -0.151 0.151 ----- RESID 87 (R): 0.116 -0.256 0.837 -1.497 -1.931 ----- RESID 88 (A): 3.565 -0.641 1.220 1.798 0.109 ----- RESID 89 (L): -4.110 -0.087 3.891 2.404 0.201 ----- RESID 90 (R): -2.488 -0.096 0.969 1.715 0.937 ----- RESID 91 (E): -7.385 -0.174 -0.084 -1.917 -0.364 ----- RESID 92 (H): -0.315 -0.159 1.129 2.405 1.127 ----- RESID 93 (G): 0.551 ----- 0.032 0.280 ----- ----- RESID 94 (T): -1.741 -0.507 0.081 1.342 1.641 ----- RESID 95 (I): -2.316 -0.326 0.712 -0.696 -3.517 ----- RESID 96 (Y): 1.838 -0.207 -1.080 -0.288 -0.020 ----- RESID 97 (C): -1.936 -0.340 0.429 0.895 -1.824 ----- RESID 98 (G): -1.982 ----- -0.005 0.751 ----- ----- RESID 99 (A): 1.445 0.123 0.125 -0.286 0.149 ----- RESID 100 (A): -0.209 -0.787 -0.480 0.922 -1.642 ----- RESID 101 (I): 0.748 -0.209 0.784 0.030 1.232 ----- RESID 102 (G): 0.942 ----- -0.092 -1.271 ----- ----- RESID 103 (C): ----- 0.585 -1.455 0.722 -0.158 ----- RESID 104 (V): -3.052 0.197 -0.995 -0.539 -0.152 ----- RESID 105 (P): ----- 0.008 0.320 0.835 0.210 ----- RESID 106 (Y): -1.840 -0.355 -0.047 1.641 1.623 ----- RESID 107 (K): -3.419 -0.258 -0.087 -0.074 2.318 ----- RESID 108 (H): -0.003 -0.076 -0.469 -0.962 -1.302 ----- RESID 109 (E): -0.849 -0.090 -0.486 0.111 -0.452 ----- RESID 110 (L): -1.823 0.054 -0.398 -1.374 0.313 ----- RESID 111 (I): -1.660 -0.231 0.421 -0.762 -0.473 ----- RESID 112 (S): 0.125 -0.046 -0.582 -0.241 -0.242 ----- RESID 113 (E): 0.475 -0.049 -0.246 -0.302 -0.246 ----- RESID 114 (L): 3.933 -0.619 0.588 0.451 -1.185 ----- RESID 115 (S): -2.294 0.245 0.133 -0.482 0.336 ----- RESID 116 (R): 2.527 -0.048 0.402 0.947 0.438 ----- RESID 117 (E): -1.735 0.063 1.123 1.018 1.197 ----- RESID 118 (G): -4.338 ----- 1.176 0.403 ----- ----- RESID 119 (H): -2.681 -0.383 -0.190 -0.566 -3.418 ----- RESID 120 (H): -3.256 -0.202 -0.797 0.183 -0.232 ----- RESID 121 (H): -0.877 0.096 0.225 -0.000 -1.290 ----- RESID 122 (H): 0.956 0.223 -0.086 -0.411 -0.374 ----- RESID 123 (H): -2.129 0.004 -0.820 0.106 -1.220 ----- DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 116 Average Difference: -0.058 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 122 Average Difference: 0.036 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 1.250 ppm Count: 122 Average Difference: -0.252 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 122 Average Difference: -0.127 +/- 1.201 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 111 Average Difference: 0.156 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.308 -0.141 RESID 2 (S): C 170.960 170.960 174.480 -3.520 RESID 2 (S): CA 57.139 57.139 58.681 -1.542 RESID 2 (S): CB 63.027 63.027 62.900 0.127 RESID 3 (L): N 123.102 123.102 121.461 1.641 RESID 3 (L): HA 4.415 4.415 4.193 0.222 RESID 3 (L): C 177.886 177.886 178.247 -0.361 RESID 3 (L): CA 55.625 55.625 55.773 -0.148 RESID 3 (L): CB 42.334 42.334 42.227 0.107 RESID 4 (G): N 110.546 110.546 106.809 3.737 RESID 4 (G): C 174.473 174.473 172.802 1.671 RESID 4 (G): CA 45.270 45.270 44.524 0.746 RESID 5 (S): N 115.839 115.839 114.220 1.619 RESID 5 (S): HA 4.472 4.472 4.650 -0.178 RESID 5 (S): C 175.085 175.085 174.367 0.718 RESID 5 (S): CA 58.419 58.419 57.590 0.829 RESID 5 (S): CB 63.648 63.648 64.375 -0.727 RESID 6 (E): N 122.855 122.855 123.690 -0.835 RESID 6 (E): HA 4.340 4.340 4.443 -0.103 RESID 6 (E): C 176.767 176.767 176.194 0.573 RESID 6 (E): CA 57.020 57.020 56.331 0.689 RESID 6 (E): CB 29.785 29.785 29.682 0.103 RESID 7 (S): N 116.046 116.046 114.949 1.097 RESID 7 (S): HA 4.444 4.444 4.373 0.071 RESID 7 (S): C 174.946 174.946 174.490 0.456 RESID 7 (S): CA 58.587 58.587 59.656 -1.069 RESID 7 (S): CB 63.645 63.645 63.533 0.112 RESID 8 (E): N 122.758 122.758 121.814 0.944 RESID 8 (E): HA 4.372 4.372 4.787 -0.415 RESID 8 (E): C 176.929 176.929 177.246 -0.317 RESID 8 (E): CA 56.902 56.902 55.031 1.871 RESID 8 (E): CB 29.837 29.837 29.362 0.475 RESID 9 (T): N 113.221 113.221 116.186 -2.965 RESID 9 (T): HA 4.295 4.295 4.063 0.232 RESID 9 (T): C 175.371 175.371 176.439 -1.068 RESID 9 (T): CA 62.279 62.279 64.820 -2.541 RESID 9 (T): CB 69.828 69.828 69.095 0.733 RESID 10 (G): N 110.774 110.774 110.343 0.431 RESID 10 (G): C 173.283 173.283 175.738 -2.455 RESID 10 (G): CA 45.731 45.731 46.681 -0.950 RESID 11 (N): N 116.215 116.215 121.722 -5.507 RESID 11 (N): HA 4.267 4.267 4.045 0.222 RESID 11 (N): C 174.352 174.352 174.901 -0.549 RESID 11 (N): CA 52.467 52.467 55.404 -2.937 RESID 11 (N): CB 39.483 39.483 38.798 0.685 RESID 12 (A): N 121.979 121.979 119.698 2.281 RESID 12 (A): HA 5.985 5.985 4.857 1.128 RESID 12 (A): C 177.325 177.325 176.705 0.620 RESID 12 (A): CA 50.537 50.537 51.489 -0.952 RESID 12 (A): CB 21.830 21.830 20.388 1.442 RESID 13 (V): N 116.191 116.191 115.906 0.285 RESID 13 (V): HA 5.326 5.326 5.314 0.012 RESID 13 (V): C 175.275 175.275 174.588 0.687 RESID 13 (V): CA 58.762 58.762 59.263 -0.501 RESID 13 (V): CB 35.161 35.161 35.166 -0.005 RESID 14 (V): N 119.334 119.334 122.293 -2.959 RESID 14 (V): HA 5.238 5.238 5.024 0.214 RESID 14 (V): C 174.716 174.716 175.474 -0.758 RESID 14 (V): CA 61.296 61.296 61.455 -0.159 RESID 14 (V): CB 34.380 34.380 32.964 1.417 RESID 15 (V): N 127.812 127.812 128.064 -0.252 RESID 15 (V): HA 5.308 5.308 5.193 0.115 RESID 15 (V): C 176.256 176.256 175.352 0.904 RESID 15 (V): CA 60.155 60.155 60.772 -0.617 RESID 15 (V): CB 33.301 33.301 33.021 0.280 RESID 16 (F): N 122.243 122.243 121.526 0.717 RESID 16 (F): HA 5.919 5.919 5.872 0.047 RESID 16 (F): C 174.623 174.623 175.185 -0.562 RESID 16 (F): CA 56.135 56.135 55.376 0.759 RESID 16 (F): CB 42.093 42.093 42.115 -0.022 RESID 17 (G): N 106.894 106.894 107.037 -0.143 RESID 17 (G): C 174.023 174.023 173.590 0.433 RESID 17 (G): CA 44.961 44.961 45.425 -0.465 RESID 18 (Y): N 115.205 115.205 116.761 -1.556 RESID 18 (Y): HA 4.866 4.866 5.022 -0.156 RESID 18 (Y): C 173.847 173.847 174.037 -0.190 RESID 18 (Y): CA 53.165 53.165 55.066 -1.901 RESID 18 (Y): CB 39.831 39.831 40.064 -0.233 RESID 19 (R): N 116.814 116.814 121.066 -4.252 RESID 19 (R): HA 4.455 4.455 4.449 0.006 RESID 19 (R): C 177.198 177.198 175.934 1.264 RESID 19 (R): CA 54.928 54.928 54.574 0.354 RESID 19 (R): CB 30.721 30.721 32.904 -2.183 RESID 20 (E): N 125.261 125.261 126.144 -0.883 RESID 20 (E): HA 4.057 4.057 4.316 -0.259 RESID 20 (E): C 180.643 180.643 175.501 5.142 RESID 20 (E): CA 59.529 59.529 57.511 2.018 RESID 20 (E): CB 29.863 29.863 28.182 1.681 RESID 21 (A): N 119.760 119.760 124.626 -4.866 RESID 21 (A): HA 4.354 4.354 4.447 -0.093 RESID 21 (A): C 179.291 179.291 177.672 1.619 RESID 21 (A): CA 54.680 54.680 53.041 1.639 RESID 21 (A): CB 19.410 19.410 20.910 -1.500 RESID 22 (I): N 109.751 109.751 117.378 -7.627 RESID 22 (I): HA 5.175 5.175 4.597 0.578 RESID 22 (I): C 175.636 175.636 176.597 -0.961 RESID 22 (I): CA 60.231 60.231 59.723 0.508 RESID 22 (I): CB 38.445 38.445 35.728 2.717 RESID 23 (T): N 118.763 118.763 119.157 -0.394 RESID 23 (T): HA 3.375 3.375 3.868 -0.493 RESID 23 (T): C 175.159 175.159 176.146 -0.987 RESID 23 (T): CA 68.267 68.267 67.605 0.662 RESID 23 (T): CB 69.564 69.564 68.721 0.843 RESID 24 (K): N 118.723 118.723 118.998 -0.275 RESID 24 (K): HA 3.663 3.663 4.099 -0.436 RESID 24 (K): C 178.421 178.421 178.826 -0.405 RESID 24 (K): CA 61.054 61.054 58.552 2.502 RESID 24 (K): CB 31.781 31.781 31.485 0.296 RESID 25 (Q): N 118.276 118.276 120.074 -1.798 RESID 25 (Q): HA 4.043 4.043 4.179 -0.136 RESID 25 (Q): C 179.248 179.248 178.757 0.491 RESID 25 (Q): CA 59.680 59.680 59.163 0.517 RESID 25 (Q): CB 28.245 28.245 28.631 -0.386 RESID 26 (I): N 122.000 122.000 120.033 1.967 RESID 26 (I): HA 3.769 3.769 3.783 -0.014 RESID 26 (I): C 177.797 177.797 176.542 1.255 RESID 26 (I): CA 62.178 62.178 61.680 0.498 RESID 26 (I): CB 35.591 35.591 37.998 -2.408 RESID 27 (L): N 119.685 119.685 122.834 -3.149 RESID 27 (L): HA 3.918 3.918 3.974 -0.056 RESID 27 (L): C 178.173 178.173 177.954 0.219 RESID 27 (L): CA 58.307 58.307 58.117 0.190 RESID 27 (L): CB 41.087 41.087 41.809 -0.722 RESID 28 (A): N 118.927 118.927 118.269 0.658 RESID 28 (A): HA 3.862 3.862 4.096 -0.234 RESID 28 (A): C 179.693 179.693 178.171 1.522 RESID 28 (A): CA 54.902 54.902 53.992 0.910 RESID 28 (A): CB 18.116 18.116 18.119 -0.003 RESID 29 (Y): N 119.687 119.687 118.179 1.508 RESID 29 (Y): HA 3.922 3.922 4.253 -0.331 RESID 29 (Y): C 178.234 178.234 176.238 1.996 RESID 29 (Y): CA 61.136 61.136 61.119 0.017 RESID 29 (Y): CB 38.376 38.376 39.703 -1.327 RESID 30 (F): N 115.353 115.353 114.080 1.273 RESID 30 (F): HA 3.929 3.929 4.535 -0.606 RESID 30 (F): C 180.031 180.031 177.588 2.443 RESID 30 (F): CA 61.815 61.815 60.094 1.721 RESID 30 (F): CB 37.951 37.951 39.740 -1.789 RESID 31 (A): N 125.929 125.929 121.806 4.123 RESID 31 (A): HA 4.462 4.462 4.713 -0.251 RESID 31 (A): C 178.235 178.235 179.665 -1.430 RESID 31 (A): CA 53.794 53.794 54.128 -0.334 RESID 31 (A): CB 17.482 17.482 18.203 -0.721 RESID 32 (Q): N 113.541 113.541 118.414 -4.873 RESID 32 (Q): HA 3.956 3.956 3.953 0.003 RESID 32 (Q): C 177.465 177.465 176.591 0.874 RESID 32 (Q): CA 56.959 56.959 58.337 -1.377 RESID 32 (Q): CB 29.085 29.085 28.529 0.556 RESID 33 (F): N 114.638 114.638 115.951 -1.313 RESID 33 (F): HA 4.650 4.650 5.104 -0.454 RESID 33 (F): C 175.848 175.848 174.351 1.497 RESID 33 (F): CA 57.066 57.066 57.237 -0.171 RESID 33 (F): CB 37.930 37.930 41.399 -3.469 RESID 34 (G): N 106.452 106.452 105.925 0.527 RESID 34 (G): C 170.428 170.428 172.302 -1.874 RESID 34 (G): CA 44.564 44.564 45.218 -0.654 RESID 35 (E): N 118.228 118.228 125.416 -7.188 RESID 35 (E): HA 4.166 4.166 4.178 -0.012 RESID 35 (E): C 175.939 175.939 175.800 0.139 RESID 35 (E): CA 57.385 57.385 57.479 -0.094 RESID 35 (E): CB 30.115 30.115 30.149 -0.034 RESID 36 (I): HA 4.564 4.564 3.990 0.574 RESID 36 (I): C 176.530 176.530 175.853 0.677 RESID 36 (I): CA 59.847 59.847 62.108 -2.261 RESID 36 (I): CB 41.594 41.594 38.363 3.231 RESID 37 (L): N 125.464 125.464 117.505 7.959 RESID 37 (L): HA 4.089 4.089 4.381 -0.292 RESID 37 (L): C 178.470 178.470 177.468 1.002 RESID 37 (L): CA 57.114 57.114 53.416 3.698 RESID 37 (L): CB 42.176 42.176 43.636 -1.460 RESID 38 (E): N 120.405 120.405 118.705 1.700 RESID 38 (E): HA 4.179 4.179 4.070 0.109 RESID 38 (E): C 175.620 175.620 176.465 -0.845 RESID 38 (E): CA 58.630 58.630 57.994 0.636 RESID 38 (E): CB 29.551 29.551 30.372 -0.820 RESID 39 (D): N 117.746 117.746 118.757 -1.011 RESID 39 (D): HA 4.502 4.502 4.621 -0.119 RESID 39 (D): C 176.811 176.811 175.199 1.612 RESID 39 (D): CA 53.870 53.870 54.620 -0.750 RESID 39 (D): CB 40.381 40.381 41.553 -1.172 RESID 40 (L): N 127.180 127.180 125.262 1.918 RESID 40 (L): HA 4.310 4.310 4.502 -0.192 RESID 40 (L): C 177.950 177.950 175.030 2.920 RESID 40 (L): CA 55.104 55.104 55.184 -0.080 RESID 40 (L): CB 41.706 41.706 43.160 -1.454 RESID 41 (E): N 120.599 120.599 124.767 -4.168 RESID 41 (E): HA 3.930 3.930 4.528 -0.598 RESID 41 (E): C 178.353 178.353 175.428 2.925 RESID 41 (E): CA 59.238 59.238 56.569 2.669 RESID 41 (E): CB 29.391 29.391 30.971 -1.581 RESID 42 (S): N 114.356 114.356 115.920 -1.564 RESID 42 (S): HA 4.209 4.209 4.659 -0.450 RESID 42 (S): C 175.221 175.221 174.465 0.756 RESID 42 (S): CA 60.331 60.331 57.664 2.667 RESID 42 (S): CB 62.849 62.849 63.531 -0.682 RESID 43 (E): N 119.711 119.711 126.258 -6.547 RESID 43 (E): HA 4.286 4.286 4.360 -0.074 RESID 43 (E): C 176.893 176.893 176.540 0.353 RESID 43 (E): CA 57.593 57.593 56.925 0.668 RESID 43 (E): CB 30.441 30.441 29.037 1.404 RESID 44 (L): N 117.788 117.788 121.567 -3.779 RESID 44 (L): HA 4.354 4.354 4.612 -0.258 RESID 44 (L): C 177.944 177.944 178.388 -0.444 RESID 44 (L): CA 54.941 54.941 55.162 -0.221 RESID 44 (L): CB 42.375 42.375 42.745 -0.370 RESID 45 (G): N 108.349 108.349 106.904 1.445 RESID 45 (G): C 173.791 173.791 173.418 0.373 RESID 45 (G): CA 45.637 45.637 44.962 0.675 RESID 46 (D): N 119.869 119.869 115.829 4.040 RESID 46 (D): HA 4.689 4.689 4.682 0.007 RESID 46 (D): C 176.628 176.628 175.369 1.259 RESID 46 (D): CA 54.021 54.021 53.275 0.746 RESID 46 (D): CB 41.096 41.096 42.156 -1.060 RESID 47 (T): N 113.962 113.962 110.582 3.380 RESID 47 (T): HA 4.258 4.258 3.934 0.324 RESID 47 (T): C 175.277 175.277 175.128 0.149 RESID 47 (T): CA 62.715 62.715 63.444 -0.729 RESID 47 (T): CB 69.504 69.504 67.916 1.588 RESID 48 (E): N 121.748 121.748 120.094 1.654 RESID 48 (E): HA 4.235 4.235 3.946 0.289 RESID 48 (E): C 177.221 177.221 176.615 0.606 RESID 48 (E): CA 57.505 57.505 58.777 -1.272 RESID 48 (E): CB 29.718 29.718 29.608 0.111 RESID 49 (T): N 113.781 113.781 109.073 4.708 RESID 49 (T): HA 4.160 4.160 3.867 0.293 RESID 49 (T): C 174.979 174.979 174.985 -0.006 RESID 49 (T): CA 62.989 62.989 63.933 -0.944 RESID 49 (T): CB 69.198 69.198 68.641 0.557 RESID 50 (M): N 121.133 121.133 120.704 0.429 RESID 50 (M): HA 4.295 4.295 4.544 -0.249 RESID 50 (M): C 175.846 175.846 174.836 1.010 RESID 50 (M): CA 55.981 55.981 54.821 1.160 RESID 50 (M): CB 32.549 32.549 32.505 0.044 RESID 51 (R): N 120.641 120.641 122.317 -1.676 RESID 51 (R): HA 4.338 4.338 4.859 -0.521 RESID 51 (R): C 176.213 176.213 175.287 0.926 RESID 51 (R): CA 55.879 55.879 55.736 0.143 RESID 51 (R): CB 30.606 30.606 33.475 -2.869 RESID 52 (T): N 116.663 116.663 113.259 3.404 RESID 52 (T): HA 4.564 4.564 4.970 -0.406 RESID 52 (T): C 172.814 172.814 172.151 0.663 RESID 52 (T): CA 59.828 59.828 59.171 0.657 RESID 52 (T): CB 69.498 69.498 69.901 -0.403 RESID 53 (P): HA 4.340 4.340 4.441 -0.101 RESID 53 (P): C 177.518 177.518 177.763 -0.245 RESID 53 (P): CA 63.990 63.990 63.444 0.546 RESID 53 (P): CB 31.917 31.917 31.550 0.367 RESID 54 (G): N 108.804 108.804 114.011 -5.207 RESID 54 (G): C 174.121 174.121 174.251 -0.130 RESID 54 (G): CA 45.369 45.369 45.034 0.335 RESID 55 (Y): N 119.872 119.872 116.880 2.992 RESID 55 (Y): HA 4.360 4.360 4.897 -0.537 RESID 55 (Y): C 175.550 175.550 174.148 1.402 RESID 55 (Y): CA 58.508 58.508 55.862 2.646 RESID 55 (Y): CB 38.907 38.907 38.850 0.057 RESID 56 (F): N 121.248 121.248 125.802 -4.554 RESID 56 (F): HA 4.429 4.429 4.163 0.266 RESID 56 (F): C 175.354 175.354 174.085 1.269 RESID 56 (F): CA 58.138 58.138 58.282 -0.144 RESID 56 (F): CB 39.513 39.513 40.112 -0.599 RESID 57 (F): N 121.226 121.226 117.278 3.948 RESID 57 (F): HA 4.473 4.473 4.205 0.268 RESID 57 (F): C 175.182 175.182 175.401 -0.219 RESID 57 (F): CA 57.826 57.826 58.270 -0.444 RESID 57 (F): CB 39.529 39.529 36.347 3.182 RESID 58 (Q): N 121.160 121.160 114.060 7.100 RESID 58 (Q): HA 4.232 4.232 3.330 0.902 RESID 58 (Q): C 175.287 175.287 175.760 -0.473 RESID 58 (Q): CA 55.406 55.406 57.511 -2.104 RESID 58 (Q): CB 29.477 29.477 27.218 2.259 RESID 59 (Q): N 120.923 120.923 117.555 3.368 RESID 59 (Q): HA 4.286 4.286 3.990 0.296 RESID 59 (Q): C 175.318 175.318 174.594 0.724 RESID 59 (Q): CA 55.297 55.297 55.963 -0.666 RESID 59 (Q): CB 29.419 29.419 27.603 1.816 RESID 60 (A): N 126.737 126.737 121.312 5.425 RESID 60 (A): HA 4.536 4.536 4.409 0.127 RESID 60 (A): C 175.924 175.924 176.462 -0.538 RESID 60 (A): CA 50.682 50.682 51.199 -0.517 RESID 60 (A): CB 18.173 18.173 19.152 -0.979 RESID 61 (P): HA 4.404 4.404 4.297 0.107 RESID 61 (P): C 176.902 176.902 176.448 0.454 RESID 61 (P): CA 63.549 63.549 64.681 -1.133 RESID 61 (P): CB 31.981 31.981 32.031 -0.050 RESID 62 (N): N 116.490 116.490 113.371 3.119 RESID 62 (N): HA 4.600 4.600 4.795 -0.195 RESID 62 (N): C 174.942 174.942 174.735 0.207 RESID 62 (N): CA 53.299 53.299 51.634 1.665 RESID 62 (N): CB 38.021 38.021 37.313 0.708 RESID 63 (R): N 120.117 120.117 121.017 -0.900 RESID 63 (R): HA 4.361 4.361 4.230 0.131 RESID 63 (R): C 175.853 175.853 176.636 -0.783 RESID 63 (R): CA 55.555 55.555 56.403 -0.848 RESID 63 (R): CB 31.085 31.085 30.204 0.881 RESID 64 (R): N 123.061 123.061 120.938 2.123 RESID 64 (R): HA 4.300 4.300 4.974 -0.674 RESID 64 (R): C 175.995 175.995 175.366 0.629 RESID 64 (R): CA 56.003 56.003 55.384 0.619 RESID 64 (R): CB 30.480 30.480 30.572 -0.092 RESID 65 (R): N 123.698 123.698 115.969 7.729 RESID 65 (R): HA 4.576 4.576 4.723 -0.147 RESID 65 (R): C 176.085 176.085 174.204 1.881 RESID 65 (R): CA 55.448 55.448 54.787 0.661 RESID 65 (R): CB 31.155 31.155 33.034 -1.879 RESID 66 (I): N 120.928 120.928 116.500 4.428 RESID 66 (I): HA 4.435 4.435 4.391 0.044 RESID 66 (I): C 175.488 175.488 175.460 0.028 RESID 66 (I): CA 60.214 60.214 59.278 0.936 RESID 66 (I): CB 40.154 40.154 39.538 0.616 RESID 67 (S): N 119.534 119.534 115.846 3.688 RESID 67 (S): HA 4.431 4.431 4.425 0.006 RESID 67 (S): C 174.034 174.034 174.685 -0.651 RESID 67 (S): CA 58.599 58.599 61.045 -2.446 RESID 67 (S): CB 63.499 63.499 63.659 -0.160 RESID 68 (R): N 124.936 124.936 118.090 6.846 RESID 68 (R): HA 4.575 4.575 4.629 -0.054 RESID 68 (R): C 175.967 175.967 174.105 1.862 RESID 68 (R): CA 55.454 55.454 54.110 1.344 RESID 68 (R): CB 32.473 32.473 33.776 -1.303 RESID 69 (E): N 136.462 136.462 121.635 14.827 RESID 69 (E): HA 4.505 4.505 4.311 0.194 RESID 69 (E): C 174.852 174.852 175.078 -0.226 RESID 69 (E): CA 56.194 56.194 56.711 -0.517 RESID 69 (E): CB 29.801 29.801 30.476 -0.675 RESID 70 (H): N 120.728 120.728 116.032 4.696 RESID 70 (H): HA 3.736 3.736 4.737 -1.001 RESID 70 (H): C 171.455 171.455 172.858 -1.403 RESID 70 (H): CA 54.574 54.574 54.423 0.151 RESID 70 (H): CB 31.116 31.116 32.010 -0.894 RESID 71 (G): N 108.698 108.698 106.513 2.185 RESID 71 (G): C 174.611 174.611 172.524 2.087 RESID 71 (G): CA 43.064 43.064 43.224 -0.160 RESID 72 (R): N 123.350 123.350 120.362 2.988 RESID 72 (R): HA 4.195 4.195 4.167 0.028 RESID 72 (R): C 178.495 178.495 176.345 2.150 RESID 72 (R): CA 60.196 60.196 56.657 3.539 RESID 72 (R): CB 30.822 30.822 29.314 1.508 RESID 73 (T): N 103.467 103.467 111.057 -7.590 RESID 73 (T): HA 4.196 4.196 3.447 0.749 RESID 73 (T): C 171.300 171.300 173.092 -1.792 RESID 73 (T): CA 59.336 59.336 62.974 -3.638 RESID 73 (T): CB 69.837 69.837 67.345 2.492 RESID 74 (W): N 112.582 112.582 118.058 -5.476 RESID 74 (W): HA 5.707 5.707 5.897 -0.190 RESID 74 (W): C 176.667 176.667 174.222 2.445 RESID 74 (W): CA 54.882 54.882 55.217 -0.334 RESID 74 (W): CB 32.860 32.860 32.671 0.189 RESID 75 (T): N 114.629 114.629 118.151 -3.522 RESID 75 (T): HA 4.594 4.594 4.748 -0.154 RESID 75 (T): C 170.237 170.237 173.035 -2.798 RESID 75 (T): CA 61.354 61.354 60.791 0.563 RESID 75 (T): CB 69.887 69.887 71.763 -1.876 RESID 76 (K): N 130.596 130.596 127.786 2.810 RESID 76 (K): HA 5.722 5.722 5.640 0.082 RESID 76 (K): C 177.934 177.934 175.840 2.094 RESID 76 (K): CA 56.040 56.040 54.835 1.205 RESID 76 (K): CB 35.170 35.170 33.684 1.486 RESID 77 (L): N 128.006 128.006 121.785 6.221 RESID 77 (L): HA 4.287 4.287 4.882 -0.595 RESID 77 (L): C 174.557 174.557 175.005 -0.448 RESID 77 (L): CA 55.298 55.298 53.466 1.832 RESID 77 (L): CB 46.100 46.100 45.436 0.664 RESID 78 (T): N 123.666 123.666 116.628 7.038 RESID 78 (T): HA 4.435 4.435 4.687 -0.252 RESID 78 (T): C 174.067 174.067 174.180 -0.113 RESID 78 (T): CA 62.500 62.500 61.593 0.907 RESID 78 (T): CB 67.902 67.902 70.255 -2.353 RESID 79 (Y): N 125.290 125.290 125.129 0.161 RESID 79 (Y): HA 4.952 4.952 5.008 -0.056 RESID 79 (Y): C 176.523 176.523 177.549 -1.026 RESID 79 (Y): CA 59.379 59.379 59.738 -0.359 RESID 79 (Y): CB 39.819 39.819 38.971 0.848 RESID 80 (A): N 121.971 121.971 121.289 0.682 RESID 80 (A): HA 4.060 4.060 4.010 0.050 RESID 80 (A): C 177.255 177.255 176.723 0.532 RESID 80 (A): CA 53.930 53.930 53.853 0.077 RESID 80 (A): CB 19.186 19.186 16.971 2.215 RESID 81 (N): N 112.786 112.786 119.555 -6.769 RESID 81 (N): HA 5.097 5.097 4.783 0.314 RESID 81 (N): C 175.438 175.438 176.770 -1.332 RESID 81 (N): CA 51.488 51.488 52.707 -1.219 RESID 81 (N): CB 41.430 41.430 38.952 2.478 RESID 82 (H): N 123.560 123.560 124.271 -0.711 RESID 82 (H): HA 4.287 4.287 4.405 -0.118 RESID 82 (H): C 176.494 176.494 176.696 -0.202 RESID 82 (H): CA 59.091 59.091 59.213 -0.122 RESID 82 (H): CB 28.563 28.563 29.363 -0.801 RESID 83 (S): N 114.623 114.623 116.009 -1.386 RESID 83 (S): HA 4.095 4.095 3.921 0.174 RESID 83 (S): C 177.619 177.619 176.894 0.725 RESID 83 (S): CA 61.637 61.637 61.182 0.455 RESID 83 (S): CB 61.644 61.644 62.535 -0.891 RESID 84 (S): N 120.863 120.863 117.822 3.041 RESID 84 (S): HA 3.935 3.935 3.943 -0.008 RESID 84 (S): C 173.466 173.466 175.887 -2.421 RESID 84 (S): CA 62.250 62.250 60.561 1.689 RESID 84 (S): CB 62.700 62.700 62.782 -0.082 RESID 85 (Y): N 122.263 122.263 123.267 -1.004 RESID 85 (Y): HA 3.769 3.769 3.918 -0.149 RESID 85 (Y): C 175.010 175.010 177.934 -2.924 RESID 85 (Y): CA 60.673 60.673 61.322 -0.649 RESID 85 (Y): CB 37.625 37.625 38.517 -0.892 RESID 86 (L): N 117.366 117.366 120.161 -2.795 RESID 86 (L): HA 3.537 3.537 3.824 -0.287 RESID 86 (L): C 179.942 179.942 178.829 1.113 RESID 86 (L): CA 57.269 57.269 57.331 -0.062 RESID 86 (L): CB 41.694 41.694 41.785 -0.091 RESID 87 (R): N 118.578 118.578 119.546 -0.968 RESID 87 (R): HA 3.848 3.848 3.972 -0.124 RESID 87 (R): C 178.784 178.784 178.014 0.770 RESID 87 (R): CA 57.441 57.441 58.884 -1.443 RESID 87 (R): CB 28.941 28.941 29.973 -1.032 RESID 88 (A): N 123.868 123.868 121.515 2.353 RESID 88 (A): HA 3.543 3.543 4.456 -0.913 RESID 88 (A): C 179.517 179.517 178.719 0.798 RESID 88 (A): CA 55.414 55.414 53.713 1.701 RESID 88 (A): CB 18.142 18.142 18.542 -0.400 RESID 89 (L): N 114.573 114.573 117.777 -3.204 RESID 89 (L): HA 3.924 3.924 4.222 -0.298 RESID 89 (L): C 180.088 180.088 176.069 4.019 RESID 89 (L): CA 57.417 57.417 54.963 2.454 RESID 89 (L): CB 41.886 41.886 40.965 0.921 RESID 90 (R): N 116.735 116.735 120.060 -3.325 RESID 90 (R): HA 4.132 4.132 4.209 -0.077 RESID 90 (R): C 177.429 177.429 176.064 1.365 RESID 90 (R): CA 57.799 57.799 56.890 0.909 RESID 90 (R): CB 29.834 29.834 30.145 -0.311 RESID 91 (E): N 115.787 115.787 121.575 -5.788 RESID 91 (E): HA 4.147 4.147 4.403 -0.256 RESID 91 (E): C 176.303 176.303 176.079 0.224 RESID 91 (E): CA 55.336 55.336 55.625 -0.289 RESID 91 (E): CB 29.705 29.705 30.195 -0.490 RESID 92 (H): N 118.997 118.997 120.633 -1.636 RESID 92 (H): HA 4.271 4.271 4.539 -0.268 RESID 92 (H): C 176.823 176.823 175.802 1.021 RESID 92 (H): CA 59.453 59.453 57.813 1.640 RESID 92 (H): CB 30.812 30.812 30.163 0.649 RESID 93 (G): N 116.944 116.944 106.836 10.108 RESID 93 (G): C 174.512 174.512 173.519 0.993 RESID 93 (G): CA 44.976 44.976 45.071 -0.095 RESID 94 (T): N 117.838 117.838 119.092 -1.254 RESID 94 (T): HA 4.059 4.059 4.502 -0.443 RESID 94 (T): C 172.656 172.656 173.316 -0.660 RESID 94 (T): CA 63.330 63.330 62.914 0.416 RESID 94 (T): CB 69.936 69.936 68.463 1.473 RESID 95 (I): N 124.155 124.155 127.046 -2.891 RESID 95 (I): HA 4.388 4.388 4.439 -0.051 RESID 95 (I): C 175.534 175.534 174.794 0.740 RESID 95 (I): CA 59.777 59.777 60.686 -0.909 RESID 95 (I): CB 35.990 35.990 39.926 -3.937 RESID 96 (Y): N 130.370 130.370 127.759 2.611 RESID 96 (Y): HA 4.563 4.563 4.787 -0.224 RESID 96 (Y): C 174.539 174.539 175.789 -1.250 RESID 96 (Y): CA 57.456 57.456 58.234 -0.778 RESID 96 (Y): CB 41.727 41.727 42.276 -0.549 RESID 97 (C): N 123.936 123.936 125.363 -1.427 RESID 97 (C): HA 3.658 3.658 4.020 -0.362 RESID 97 (C): C 175.798 175.798 175.388 0.410 RESID 97 (C): CA 60.821 60.821 59.464 1.357 RESID 97 (C): CB 25.479 25.479 26.740 -1.261 RESID 98 (G): N 103.268 103.268 104.820 -1.552 RESID 98 (G): C 173.270 173.270 173.186 0.084 RESID 98 (G): CA 45.312 45.312 44.845 0.467 RESID 99 (A): N 123.511 123.511 122.866 0.645 RESID 99 (A): HA 4.695 4.695 4.541 0.154 RESID 99 (A): C 175.215 175.215 175.337 -0.122 RESID 99 (A): CA 50.778 50.778 50.980 -0.202 RESID 99 (A): CB 21.755 21.755 21.225 0.530 RESID 100 (A): N 124.957 124.957 124.261 0.696 RESID 100 (A): HA 4.633 4.633 4.733 -0.100 RESID 100 (A): C 177.477 177.477 177.937 -0.460 RESID 100 (A): CA 51.523 51.523 51.862 -0.339 RESID 100 (A): CB 18.169 18.169 19.353 -1.184 RESID 101 (I): N 121.598 121.598 118.443 3.155 RESID 101 (I): HA 4.455 4.455 4.533 -0.078 RESID 101 (I): C 175.956 175.956 175.751 0.205 RESID 101 (I): CA 59.964 59.964 59.833 0.131 RESID 101 (I): CB 39.835 39.835 38.461 1.374 RESID 102 (G): N 113.717 113.717 113.272 0.445 RESID 102 (G): C 172.857 172.857 172.041 0.816 RESID 102 (G): CA 42.444 42.444 43.578 -1.134 RESID 103 (C): HA 5.534 5.534 5.572 -0.038 RESID 103 (C): C 172.624 172.624 173.505 -0.881 RESID 103 (C): CA 58.703 58.703 56.890 1.813 RESID 103 (C): CB 27.343 27.343 29.001 -1.658 RESID 104 (V): N 118.519 118.519 123.784 -5.265 RESID 104 (V): HA 4.905 4.905 4.794 0.111 RESID 104 (V): C 172.705 172.705 173.111 -0.406 RESID 104 (V): CA 57.413 57.413 58.301 -0.888 RESID 104 (V): CB 33.103 33.103 33.451 -0.348 RESID 105 (P): HA 4.615 4.615 4.717 -0.102 RESID 105 (P): C 176.557 176.557 176.250 0.307 RESID 105 (P): CA 63.554 63.554 63.191 0.363 RESID 105 (P): CB 32.666 32.666 32.181 0.485 RESID 106 (Y): N 121.923 121.923 125.279 -3.356 RESID 106 (Y): HA 3.830 3.830 4.341 -0.511 RESID 106 (Y): C 174.643 174.643 174.421 0.222 RESID 106 (Y): CA 61.018 61.018 60.394 0.624 RESID 106 (Y): CB 39.387 39.387 39.119 0.268 RESID 107 (K): N 124.087 124.087 127.311 -3.224 RESID 107 (K): HA 4.181 4.181 4.903 -0.722 RESID 107 (K): C 176.443 176.443 175.688 0.755 RESID 107 (K): CA 54.777 54.777 53.987 0.790 RESID 107 (K): CB 35.925 35.925 34.698 1.227 RESID 108 (H): N 124.171 124.171 125.579 -1.408 RESID 108 (H): HA 3.960 3.960 3.947 0.013 RESID 108 (H): C 176.998 176.998 176.481 0.517 RESID 108 (H): CA 59.599 59.599 60.598 -0.999 RESID 108 (H): CB 28.548 28.548 30.811 -2.264 RESID 109 (E): N 118.941 118.941 118.664 0.277 RESID 109 (E): HA 3.913 3.913 3.988 -0.075 RESID 109 (E): C 177.738 177.738 178.101 -0.363 RESID 109 (E): CA 59.337 59.337 59.456 -0.119 RESID 109 (E): CB 28.719 28.719 29.144 -0.425 RESID 110 (L): N 118.555 118.555 120.467 -1.912 RESID 110 (L): HA 4.001 4.001 3.945 0.056 RESID 110 (L): C 177.872 177.872 178.451 -0.579 RESID 110 (L): CA 56.373 56.373 57.669 -1.296 RESID 110 (L): CB 41.955 41.955 41.719 0.236 RESID 111 (I): N 117.129 117.129 118.658 -1.529 RESID 111 (I): HA 2.970 2.970 3.252 -0.282 RESID 111 (I): C 178.773 178.773 178.075 0.698 RESID 111 (I): CA 62.738 62.738 63.839 -1.101 RESID 111 (I): CB 35.418 35.418 36.007 -0.589 RESID 112 (S): N 116.165 116.165 116.545 -0.380 RESID 112 (S): HA 4.000 4.000 4.053 -0.053 RESID 112 (S): C 176.313 176.313 176.828 -0.515 RESID 112 (S): CA 61.433 61.433 62.106 -0.673 RESID 112 (S): CB 62.188 62.188 62.749 -0.561 RESID 113 (E): N 120.732 120.732 122.248 -1.516 RESID 113 (E): HA 3.986 3.986 4.004 -0.018 RESID 113 (E): C 178.799 178.799 178.811 -0.012 RESID 113 (E): CA 58.521 58.521 59.155 -0.634 RESID 113 (E): CB 29.382 29.382 29.543 -0.161 RESID 114 (L): N 119.452 119.452 118.719 0.733 RESID 114 (L): HA 3.723 3.723 3.754 -0.031 RESID 114 (L): C 179.184 179.184 179.021 0.163 RESID 114 (L): CA 56.684 56.684 57.297 -0.613 RESID 114 (L): CB 39.987 39.987 41.317 -1.330 RESID 115 (S): N 112.708 112.708 113.671 -0.963 RESID 115 (S): HA 4.615 4.615 4.360 0.255 RESID 115 (S): C 174.994 174.994 176.422 -1.428 RESID 115 (S): CA 59.706 59.706 60.912 -1.206 RESID 115 (S): CB 63.512 63.512 63.431 0.081 RESID 116 (R): N 121.600 121.600 120.370 1.230 RESID 116 (R): HA 4.241 4.241 4.360 -0.119 RESID 116 (R): C 176.893 176.893 176.328 0.565 RESID 116 (R): CA 57.022 57.022 56.864 0.158 RESID 116 (R): CB 30.163 30.163 30.916 -0.753 RESID 117 (E): N 120.450 120.450 116.654 3.796 RESID 117 (E): HA 4.240 4.240 4.012 0.228 RESID 117 (E): C 177.260 177.260 176.258 1.002 RESID 117 (E): CA 57.042 57.042 57.137 -0.095 RESID 117 (E): CB 29.763 29.763 28.680 1.083 RESID 118 (G): N 108.905 108.905 105.130 3.775 RESID 118 (G): C 174.225 174.225 174.829 -0.604 RESID 118 (G): CA 45.383 45.383 45.499 -0.116 RESID 119 (H): N 117.625 117.625 119.950 -2.325 RESID 119 (H): HA 4.659 4.659 4.249 0.410 RESID 119 (H): C 174.439 174.439 175.390 -0.951 RESID 119 (H): CA 55.413 55.413 57.951 -2.538 RESID 119 (H): CB 28.904 28.904 30.077 -1.173 RESID 120 (H): N 119.015 119.015 118.242 0.773 RESID 120 (H): HA 4.672 4.672 4.706 -0.034 RESID 120 (H): C 174.259 174.259 174.717 -0.458 RESID 120 (H): CA 55.321 55.321 55.673 -0.352 RESID 120 (H): CB 29.098 29.098 28.421 0.677 RESID 121 (H): N 119.872 119.872 123.774 -3.902 RESID 121 (H): HA 4.680 4.680 4.609 0.071 RESID 121 (H): C 174.245 174.245 174.283 -0.038 RESID 121 (H): CA 55.389 55.389 55.852 -0.463 RESID 121 (H): CB 29.259 29.259 33.021 -3.762 RESID 122 (H): N 120.597 120.597 124.687 -4.090 RESID 122 (H): HA 4.687 4.687 4.675 0.012 RESID 122 (H): C 174.101 174.101 174.316 -0.215 RESID 122 (H): CA 55.386 55.386 56.767 -1.381 RESID 122 (H): CB 29.349 29.349 29.201 0.148 RESID 123 (H): N 120.680 120.680 125.622 -4.942 RESID 123 (H): HA 4.656 4.656 4.580 0.076 RESID 123 (H): C 173.591 173.591 172.991 0.600 RESID 123 (H): CA 55.563 55.563 56.359 -0.796 RESID 123 (H): CB 29.456 29.456 31.528 -2.072 N HA C CA CB H RESID 3 (L): 1.641 0.222 -0.361 -0.148 0.107 ----- RESID 4 (G): 3.737 ----- 1.671 0.746 ----- ----- RESID 5 (S): 1.619 -0.178 0.718 0.829 -0.727 ----- RESID 6 (E): -0.835 -0.103 0.573 0.689 0.103 ----- RESID 7 (S): 1.097 0.071 0.456 -1.069 0.112 ----- RESID 8 (E): 0.944 -0.415 -0.317 1.871 0.475 ----- RESID 9 (T): -2.965 0.232 -1.068 -2.541 0.733 ----- RESID 10 (G): 0.431 ----- -2.455 -0.950 ----- ----- RESID 11 (N): -5.507 0.222 -0.549 -2.937 0.685 ----- RESID 12 (A): 2.281 1.128 0.620 -0.952 1.442 ----- RESID 13 (V): 0.285 0.012 0.687 -0.501 -0.005 ----- RESID 14 (V): -2.959 0.214 -0.758 -0.159 1.417 ----- RESID 15 (V): -0.252 0.115 0.904 -0.617 0.280 ----- RESID 16 (F): 0.717 0.047 -0.562 0.759 -0.022 ----- RESID 17 (G): -0.143 ----- 0.433 -0.465 ----- ----- RESID 18 (Y): -1.556 -0.156 -0.190 -1.901 -0.233 ----- RESID 19 (R): -4.252 0.006 1.264 0.354 -2.183 ----- RESID 20 (E): -0.883 -0.259 5.142 2.018 1.681 ----- RESID 21 (A): -4.866 -0.093 1.619 1.639 -1.500 ----- RESID 22 (I): -7.627 0.578 -0.961 0.508 2.717 ----- RESID 23 (T): -0.394 -0.493 -0.987 0.662 0.843 ----- RESID 24 (K): -0.275 -0.436 -0.405 2.502 0.296 ----- RESID 25 (Q): -1.798 -0.136 0.491 0.517 -0.386 ----- RESID 26 (I): 1.967 -0.014 1.255 0.498 -2.408 ----- RESID 27 (L): -3.149 -0.056 0.219 0.190 -0.722 ----- RESID 28 (A): 0.658 -0.234 1.522 0.910 -0.003 ----- RESID 29 (Y): 1.508 -0.331 1.996 0.017 -1.327 ----- RESID 30 (F): 1.273 -0.606 2.443 1.721 -1.789 ----- RESID 31 (A): 4.123 -0.251 -1.430 -0.334 -0.721 ----- RESID 32 (Q): -4.873 0.003 0.874 -1.377 0.556 ----- RESID 33 (F): -1.313 -0.454 1.497 -0.171 -3.469 ----- RESID 34 (G): 0.527 ----- -1.874 -0.654 ----- ----- RESID 35 (E): -7.188 -0.012 0.139 -0.094 -0.034 ----- RESID 36 (I): ----- 0.574 0.677 -2.261 3.231 ----- RESID 37 (L): 7.959 -0.292 1.002 3.698 -1.460 ----- RESID 38 (E): 1.700 0.109 -0.845 0.636 -0.820 ----- RESID 39 (D): -1.011 -0.119 1.612 -0.750 -1.172 ----- RESID 40 (L): 1.918 -0.192 2.920 -0.080 -1.454 ----- RESID 41 (E): -4.168 -0.598 2.925 2.669 -1.581 ----- RESID 42 (S): -1.564 -0.450 0.756 2.667 -0.682 ----- RESID 43 (E): -6.547 -0.074 0.353 0.668 1.404 ----- RESID 44 (L): -3.779 -0.258 -0.444 -0.221 -0.370 ----- RESID 45 (G): 1.445 ----- 0.373 0.675 ----- ----- RESID 46 (D): 4.040 0.007 1.259 0.746 -1.060 ----- RESID 47 (T): 3.380 0.324 0.149 -0.729 1.588 ----- RESID 48 (E): 1.654 0.289 0.606 -1.272 0.111 ----- RESID 49 (T): 4.708 0.293 -0.006 -0.944 0.557 ----- RESID 50 (M): 0.429 -0.249 1.010 1.160 0.044 ----- RESID 51 (R): -1.676 -0.521 0.926 0.143 -2.869 ----- RESID 52 (T): 3.404 -0.406 0.663 0.657 -0.403 ----- RESID 53 (P): ----- -0.101 -0.245 0.546 0.367 ----- RESID 54 (G): -5.207 ----- -0.130 0.335 ----- ----- RESID 55 (Y): 2.992 -0.537 1.402 2.646 0.057 ----- RESID 56 (F): -4.554 0.266 1.269 -0.144 -0.599 ----- RESID 57 (F): 3.948 0.268 -0.219 -0.444 3.182 ----- RESID 58 (Q): 7.100 0.902 -0.473 -2.104 2.259 ----- RESID 59 (Q): 3.368 0.296 0.724 -0.666 1.816 ----- RESID 60 (A): 5.425 0.127 -0.538 -0.517 -0.979 ----- RESID 61 (P): ----- 0.107 0.454 -1.133 -0.050 ----- RESID 62 (N): 3.119 -0.195 0.207 1.665 0.708 ----- RESID 63 (R): -0.900 0.131 -0.783 -0.848 0.881 ----- RESID 64 (R): 2.123 -0.674 0.629 0.619 -0.092 ----- RESID 65 (R): 7.729 -0.147 1.881 0.661 -1.879 ----- RESID 66 (I): 4.428 0.044 0.028 0.936 0.616 ----- RESID 67 (S): 3.688 0.006 -0.651 -2.446 -0.160 ----- RESID 68 (R): 6.846 -0.054 1.862 1.344 -1.303 ----- RESID 69 (E): 14.827 0.194 -0.226 -0.517 -0.675 ----- RESID 70 (H): 4.696 -1.001 -1.403 0.151 -0.894 ----- RESID 71 (G): 2.185 ----- 2.087 -0.160 ----- ----- RESID 72 (R): 2.988 0.028 2.150 3.539 1.508 ----- RESID 73 (T): -7.590 0.749 -1.792 -3.638 2.492 ----- RESID 74 (W): -5.476 -0.190 2.445 -0.334 0.189 ----- RESID 75 (T): -3.522 -0.154 -2.798 0.563 -1.876 ----- RESID 76 (K): 2.810 0.082 2.094 1.205 1.486 ----- RESID 77 (L): 6.221 -0.595 -0.448 1.832 0.664 ----- RESID 78 (T): 7.038 -0.252 -0.113 0.907 -2.353 ----- RESID 79 (Y): 0.161 -0.056 -1.026 -0.359 0.848 ----- RESID 80 (A): 0.682 0.050 0.532 0.077 2.215 ----- RESID 81 (N): -6.769 0.314 -1.332 -1.219 2.478 ----- RESID 82 (H): -0.711 -0.118 -0.202 -0.122 -0.801 ----- RESID 83 (S): -1.386 0.174 0.725 0.455 -0.891 ----- RESID 84 (S): 3.041 -0.008 -2.421 1.689 -0.082 ----- RESID 85 (Y): -1.004 -0.149 -2.924 -0.649 -0.892 ----- RESID 86 (L): -2.795 -0.287 1.113 -0.062 -0.091 ----- RESID 87 (R): -0.968 -0.124 0.770 -1.443 -1.032 ----- RESID 88 (A): 2.353 -0.913 0.798 1.701 -0.400 ----- RESID 89 (L): -3.204 -0.298 4.019 2.454 0.921 ----- RESID 90 (R): -3.325 -0.077 1.365 0.909 -0.311 ----- RESID 91 (E): -5.788 -0.256 0.224 -0.289 -0.490 ----- RESID 92 (H): -1.636 -0.268 1.021 1.640 0.649 ----- RESID 93 (G): 10.108 ----- 0.993 -0.095 ----- ----- RESID 94 (T): -1.254 -0.443 -0.660 0.416 1.473 ----- RESID 95 (I): -2.891 -0.051 0.740 -0.909 -3.937 ----- RESID 96 (Y): 2.611 -0.224 -1.250 -0.778 -0.549 ----- RESID 97 (C): -1.427 -0.362 0.410 1.357 -1.261 ----- RESID 98 (G): -1.552 ----- 0.084 0.467 ----- ----- RESID 99 (A): 0.645 0.154 -0.122 -0.202 0.530 ----- RESID 100 (A): 0.696 -0.100 -0.460 -0.339 -1.184 ----- RESID 101 (I): 3.155 -0.078 0.205 0.131 1.374 ----- RESID 102 (G): 0.445 ----- 0.816 -1.134 ----- ----- RESID 103 (C): ----- -0.038 -0.881 1.813 -1.658 ----- RESID 104 (V): -5.265 0.111 -0.406 -0.888 -0.348 ----- RESID 105 (P): ----- -0.102 0.307 0.363 0.485 ----- RESID 106 (Y): -3.356 -0.511 0.222 0.624 0.268 ----- RESID 107 (K): -3.224 -0.722 0.755 0.790 1.227 ----- RESID 108 (H): -1.408 0.013 0.517 -0.999 -2.264 ----- RESID 109 (E): 0.277 -0.075 -0.363 -0.119 -0.425 ----- RESID 110 (L): -1.912 0.056 -0.579 -1.296 0.236 ----- RESID 111 (I): -1.529 -0.282 0.698 -1.101 -0.589 ----- RESID 112 (S): -0.380 -0.053 -0.515 -0.673 -0.561 ----- RESID 113 (E): -1.516 -0.018 -0.012 -0.634 -0.161 ----- RESID 114 (L): 0.733 -0.031 0.163 -0.613 -1.330 ----- RESID 115 (S): -0.963 0.255 -1.428 -1.206 0.081 ----- RESID 116 (R): 1.230 -0.119 0.565 0.158 -0.753 ----- RESID 117 (E): 3.796 0.228 1.002 -0.095 1.083 ----- RESID 118 (G): 3.775 ----- -0.604 -0.116 ----- ----- RESID 119 (H): -2.325 0.410 -0.951 -2.538 -1.173 ----- RESID 120 (H): 0.773 -0.034 -0.458 -0.352 0.677 ----- RESID 121 (H): -3.902 0.071 -0.038 -0.463 -3.762 ----- RESID 122 (H): -4.090 0.012 -0.215 -1.381 0.148 ----- RESID 123 (H): -4.942 0.076 0.600 -0.796 -2.072 ----- DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 116 Average Difference: -0.113 +/- 3.845 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 122 Average Difference: 0.029 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 122 Average Difference: -0.264 +/- 1.284 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 122 Average Difference: -0.046 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.360 ppm Count: 111 Average Difference: 0.143 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.397 -0.230 RESID 2 (S): C 170.960 170.960 176.799 -5.839 RESID 2 (S): CA 57.139 57.139 59.914 -2.775 RESID 2 (S): CB 63.027 63.027 62.641 0.386 RESID 3 (L): N 123.102 123.102 122.004 1.098 RESID 3 (L): HA 4.415 4.415 4.292 0.123 RESID 3 (L): C 177.886 177.886 176.765 1.121 RESID 3 (L): CA 55.625 55.625 56.216 -0.591 RESID 3 (L): CB 42.334 42.334 42.034 0.300 RESID 4 (G): N 110.546 110.546 106.692 3.854 RESID 4 (G): C 174.473 174.473 173.444 1.029 RESID 4 (G): CA 45.270 45.270 44.705 0.565 RESID 5 (S): N 115.839 115.839 117.766 -1.927 RESID 5 (S): HA 4.472 4.472 4.361 0.111 RESID 5 (S): C 175.085 175.085 175.214 -0.129 RESID 5 (S): CA 58.419 58.419 58.627 -0.208 RESID 5 (S): CB 63.648 63.648 63.792 -0.144 RESID 6 (E): N 122.855 122.855 127.242 -4.387 RESID 6 (E): HA 4.340 4.340 4.650 -0.310 RESID 6 (E): C 176.767 176.767 176.713 0.054 RESID 6 (E): CA 57.020 57.020 55.907 1.113 RESID 6 (E): CB 29.785 29.785 28.791 0.994 RESID 7 (S): N 116.046 116.046 117.548 -1.502 RESID 7 (S): HA 4.444 4.444 4.443 0.001 RESID 7 (S): C 174.946 174.946 175.217 -0.271 RESID 7 (S): CA 58.587 58.587 59.447 -0.860 RESID 7 (S): CB 63.645 63.645 63.347 0.298 RESID 8 (E): N 122.758 122.758 120.561 2.197 RESID 8 (E): HA 4.372 4.372 4.765 -0.393 RESID 8 (E): C 176.929 176.929 177.245 -0.316 RESID 8 (E): CA 56.902 56.902 56.428 0.474 RESID 8 (E): CB 29.837 29.837 29.089 0.748 RESID 9 (T): N 113.221 113.221 113.474 -0.253 RESID 9 (T): HA 4.295 4.295 3.733 0.562 RESID 9 (T): C 175.371 175.371 175.575 -0.204 RESID 9 (T): CA 62.279 62.279 65.235 -2.956 RESID 9 (T): CB 69.828 69.828 67.987 1.841 RESID 10 (G): N 110.774 110.774 110.081 0.693 RESID 10 (G): C 173.283 173.283 174.150 -0.867 RESID 10 (G): CA 45.731 45.731 46.728 -0.997 RESID 11 (N): N 116.215 116.215 119.970 -3.755 RESID 11 (N): HA 4.267 4.267 4.509 -0.242 RESID 11 (N): C 174.352 174.352 173.774 0.578 RESID 11 (N): CA 52.467 52.467 52.592 -0.125 RESID 11 (N): CB 39.483 39.483 38.416 1.067 RESID 12 (A): N 121.979 121.979 120.064 1.915 RESID 12 (A): HA 5.985 5.985 5.396 0.589 RESID 12 (A): C 177.325 177.325 175.848 1.477 RESID 12 (A): CA 50.537 50.537 50.310 0.227 RESID 12 (A): CB 21.830 21.830 21.496 0.334 RESID 13 (V): N 116.191 116.191 116.722 -0.531 RESID 13 (V): HA 5.326 5.326 5.304 0.022 RESID 13 (V): C 175.275 175.275 174.339 0.936 RESID 13 (V): CA 58.762 58.762 58.939 -0.177 RESID 13 (V): CB 35.161 35.161 35.358 -0.197 RESID 14 (V): N 119.334 119.334 122.515 -3.181 RESID 14 (V): HA 5.238 5.238 4.675 0.563 RESID 14 (V): C 174.716 174.716 175.582 -0.866 RESID 14 (V): CA 61.296 61.296 61.555 -0.259 RESID 14 (V): CB 34.380 34.380 32.425 1.956 RESID 15 (V): N 127.812 127.812 128.573 -0.761 RESID 15 (V): HA 5.308 5.308 5.202 0.106 RESID 15 (V): C 176.256 176.256 175.434 0.822 RESID 15 (V): CA 60.155 60.155 60.994 -0.839 RESID 15 (V): CB 33.301 33.301 32.499 0.802 RESID 16 (F): N 122.243 122.243 121.599 0.644 RESID 16 (F): HA 5.919 5.919 5.156 0.763 RESID 16 (F): C 174.623 174.623 174.692 -0.069 RESID 16 (F): CA 56.135 56.135 55.248 0.887 RESID 16 (F): CB 42.093 42.093 42.083 0.010 RESID 17 (G): N 106.894 106.894 106.256 0.638 RESID 17 (G): C 174.023 174.023 173.644 0.379 RESID 17 (G): CA 44.961 44.961 45.241 -0.280 RESID 18 (Y): N 115.205 115.205 116.426 -1.221 RESID 18 (Y): HA 4.866 4.866 5.005 -0.139 RESID 18 (Y): C 173.847 173.847 174.954 -1.107 RESID 18 (Y): CA 53.165 53.165 55.023 -1.858 RESID 18 (Y): CB 39.831 39.831 39.559 0.272 RESID 19 (R): N 116.814 116.814 122.356 -5.542 RESID 19 (R): HA 4.455 4.455 4.228 0.227 RESID 19 (R): C 177.198 177.198 176.516 0.682 RESID 19 (R): CA 54.928 54.928 57.966 -3.038 RESID 19 (R): CB 30.721 30.721 31.404 -0.683 RESID 20 (E): N 125.261 125.261 116.167 9.094 RESID 20 (E): HA 4.057 4.057 4.363 -0.306 RESID 20 (E): C 180.643 180.643 175.545 5.098 RESID 20 (E): CA 59.529 59.529 56.992 2.537 RESID 20 (E): CB 29.863 29.863 30.420 -0.557 RESID 21 (A): N 119.760 119.760 121.994 -2.234 RESID 21 (A): HA 4.354 4.354 4.310 0.044 RESID 21 (A): C 179.291 179.291 178.709 0.582 RESID 21 (A): CA 54.680 54.680 53.627 1.053 RESID 21 (A): CB 19.410 19.410 18.344 1.066 RESID 22 (I): N 109.751 109.751 112.577 -2.826 RESID 22 (I): HA 5.175 5.175 4.214 0.961 RESID 22 (I): C 175.636 175.636 176.558 -0.922 RESID 22 (I): CA 60.231 60.231 60.925 -0.694 RESID 22 (I): CB 38.445 38.445 36.660 1.785 RESID 23 (T): N 118.763 118.763 119.279 -0.516 RESID 23 (T): HA 3.375 3.375 3.859 -0.484 RESID 23 (T): C 175.159 175.159 176.377 -1.218 RESID 23 (T): CA 68.267 68.267 67.655 0.612 RESID 23 (T): CB 69.564 69.564 68.060 1.504 RESID 24 (K): N 118.723 118.723 118.814 -0.091 RESID 24 (K): HA 3.663 3.663 4.043 -0.380 RESID 24 (K): C 178.421 178.421 179.011 -0.590 RESID 24 (K): CA 61.054 61.054 58.789 2.265 RESID 24 (K): CB 31.781 31.781 31.291 0.490 RESID 25 (Q): N 118.276 118.276 118.217 0.059 RESID 25 (Q): HA 4.043 4.043 4.249 -0.206 RESID 25 (Q): C 179.248 179.248 178.769 0.479 RESID 25 (Q): CA 59.680 59.680 58.382 1.298 RESID 25 (Q): CB 28.245 28.245 29.472 -1.227 RESID 26 (I): N 122.000 122.000 121.558 0.442 RESID 26 (I): HA 3.769 3.769 3.526 0.243 RESID 26 (I): C 177.797 177.797 177.452 0.345 RESID 26 (I): CA 62.178 62.178 63.759 -1.581 RESID 26 (I): CB 35.591 35.591 38.109 -2.518 RESID 27 (L): N 119.685 119.685 121.535 -1.850 RESID 27 (L): HA 3.918 3.918 4.058 -0.140 RESID 27 (L): C 178.173 178.173 177.538 0.635 RESID 27 (L): CA 58.307 58.307 57.559 0.748 RESID 27 (L): CB 41.087 41.087 41.518 -0.431 RESID 28 (A): N 118.927 118.927 120.369 -1.442 RESID 28 (A): HA 3.862 3.862 4.038 -0.176 RESID 28 (A): C 179.693 179.693 178.676 1.017 RESID 28 (A): CA 54.902 54.902 54.793 0.109 RESID 28 (A): CB 18.116 18.116 18.358 -0.242 RESID 29 (Y): N 119.687 119.687 117.523 2.164 RESID 29 (Y): HA 3.922 3.922 4.320 -0.398 RESID 29 (Y): C 178.234 178.234 177.363 0.871 RESID 29 (Y): CA 61.136 61.136 60.640 0.496 RESID 29 (Y): CB 38.376 38.376 39.926 -1.550 RESID 30 (F): N 115.353 115.353 118.118 -2.765 RESID 30 (F): HA 3.929 3.929 4.700 -0.771 RESID 30 (F): C 180.031 180.031 176.982 3.049 RESID 30 (F): CA 61.815 61.815 59.819 1.996 RESID 30 (F): CB 37.951 37.951 38.587 -0.636 RESID 31 (A): N 125.929 125.929 122.840 3.089 RESID 31 (A): HA 4.462 4.462 4.378 0.084 RESID 31 (A): C 178.235 178.235 178.964 -0.729 RESID 31 (A): CA 53.794 53.794 54.668 -0.874 RESID 31 (A): CB 17.482 17.482 18.289 -0.807 RESID 32 (Q): N 113.541 113.541 118.245 -4.704 RESID 32 (Q): HA 3.956 3.956 3.976 -0.020 RESID 32 (Q): C 177.465 177.465 177.694 -0.229 RESID 32 (Q): CA 56.959 56.959 58.353 -1.394 RESID 32 (Q): CB 29.085 29.085 28.471 0.614 RESID 33 (F): N 114.638 114.638 116.897 -2.259 RESID 33 (F): HA 4.650 4.650 4.385 0.265 RESID 33 (F): C 175.848 175.848 176.499 -0.651 RESID 33 (F): CA 57.066 57.066 60.530 -3.464 RESID 33 (F): CB 37.930 37.930 40.234 -2.304 RESID 34 (G): N 106.452 106.452 103.150 3.302 RESID 34 (G): C 170.428 170.428 171.913 -1.485 RESID 34 (G): CA 44.564 44.564 45.154 -0.590 RESID 35 (E): N 118.228 118.228 121.168 -2.940 RESID 35 (E): HA 4.166 4.166 4.472 -0.306 RESID 35 (E): C 175.939 175.939 174.955 0.984 RESID 35 (E): CA 57.385 57.385 56.218 1.167 RESID 35 (E): CB 30.115 30.115 30.164 -0.049 RESID 36 (I): HA 4.564 4.564 4.185 0.379 RESID 36 (I): C 176.530 176.530 175.064 1.466 RESID 36 (I): CA 59.847 59.847 60.887 -1.040 RESID 36 (I): CB 41.594 41.594 39.444 2.150 RESID 37 (L): N 125.464 125.464 119.297 6.167 RESID 37 (L): HA 4.089 4.089 4.329 -0.240 RESID 37 (L): C 178.470 178.470 177.489 0.981 RESID 37 (L): CA 57.114 57.114 53.652 3.462 RESID 37 (L): CB 42.176 42.176 43.339 -1.163 RESID 38 (E): N 120.405 120.405 118.908 1.497 RESID 38 (E): HA 4.179 4.179 3.984 0.195 RESID 38 (E): C 175.620 175.620 176.242 -0.622 RESID 38 (E): CA 58.630 58.630 58.089 0.541 RESID 38 (E): CB 29.551 29.551 30.011 -0.460 RESID 39 (D): N 117.746 117.746 118.588 -0.842 RESID 39 (D): HA 4.502 4.502 4.574 -0.072 RESID 39 (D): C 176.811 176.811 175.826 0.985 RESID 39 (D): CA 53.870 53.870 54.493 -0.623 RESID 39 (D): CB 40.381 40.381 40.788 -0.407 RESID 40 (L): N 127.180 127.180 125.480 1.700 RESID 40 (L): HA 4.310 4.310 4.476 -0.166 RESID 40 (L): C 177.950 177.950 177.330 0.620 RESID 40 (L): CA 55.104 55.104 55.363 -0.259 RESID 40 (L): CB 41.706 41.706 43.325 -1.619 RESID 41 (E): N 120.599 120.599 116.553 4.046 RESID 41 (E): HA 3.930 3.930 3.940 -0.010 RESID 41 (E): C 178.353 178.353 176.794 1.559 RESID 41 (E): CA 59.238 59.238 58.718 0.520 RESID 41 (E): CB 29.391 29.391 28.890 0.501 RESID 42 (S): N 114.356 114.356 116.301 -1.945 RESID 42 (S): HA 4.209 4.209 4.743 -0.534 RESID 42 (S): C 175.221 175.221 173.989 1.232 RESID 42 (S): CA 60.331 60.331 57.657 2.674 RESID 42 (S): CB 62.849 62.849 64.242 -1.393 RESID 43 (E): N 119.711 119.711 125.356 -5.645 RESID 43 (E): HA 4.286 4.286 4.421 -0.135 RESID 43 (E): C 176.893 176.893 176.871 0.022 RESID 43 (E): CA 57.593 57.593 58.041 -0.448 RESID 43 (E): CB 30.441 30.441 30.072 0.369 RESID 44 (L): N 117.788 117.788 116.984 0.804 RESID 44 (L): HA 4.354 4.354 4.548 -0.194 RESID 44 (L): C 177.944 177.944 178.653 -0.709 RESID 44 (L): CA 54.941 54.941 54.990 -0.049 RESID 44 (L): CB 42.375 42.375 43.911 -1.536 RESID 45 (G): N 108.349 108.349 108.032 0.317 RESID 45 (G): C 173.791 173.791 174.571 -0.780 RESID 45 (G): CA 45.637 45.637 46.493 -0.856 RESID 46 (D): N 119.869 119.869 122.339 -2.470 RESID 46 (D): HA 4.689 4.689 4.604 0.085 RESID 46 (D): C 176.628 176.628 177.530 -0.902 RESID 46 (D): CA 54.021 54.021 55.010 -0.988 RESID 46 (D): CB 41.096 41.096 40.473 0.623 RESID 47 (T): N 113.962 113.962 113.890 0.072 RESID 47 (T): HA 4.258 4.258 4.176 0.082 RESID 47 (T): C 175.277 175.277 176.430 -1.153 RESID 47 (T): CA 62.715 62.715 63.902 -1.187 RESID 47 (T): CB 69.504 69.504 69.008 0.496 RESID 48 (E): N 121.748 121.748 118.907 2.841 RESID 48 (E): HA 4.235 4.235 4.001 0.234 RESID 48 (E): C 177.221 177.221 176.991 0.230 RESID 48 (E): CA 57.505 57.505 58.836 -1.331 RESID 48 (E): CB 29.718 29.718 28.923 0.795 RESID 49 (T): N 113.781 113.781 112.040 1.741 RESID 49 (T): HA 4.160 4.160 3.966 0.194 RESID 49 (T): C 174.979 174.979 175.304 -0.325 RESID 49 (T): CA 62.989 62.989 63.889 -0.900 RESID 49 (T): CB 69.198 69.198 68.970 0.228 RESID 50 (M): N 121.133 121.133 121.598 -0.465 RESID 50 (M): HA 4.295 4.295 4.780 -0.485 RESID 50 (M): C 175.846 175.846 173.646 2.200 RESID 50 (M): CA 55.981 55.981 54.653 1.328 RESID 50 (M): CB 32.549 32.549 31.830 0.719 RESID 51 (R): N 120.641 120.641 121.382 -0.741 RESID 51 (R): HA 4.338 4.338 5.179 -0.841 RESID 51 (R): C 176.213 176.213 175.123 1.090 RESID 51 (R): CA 55.879 55.879 54.708 1.171 RESID 51 (R): CB 30.606 30.606 34.443 -3.837 RESID 52 (T): N 116.663 116.663 111.630 5.033 RESID 52 (T): HA 4.564 4.564 4.202 0.362 RESID 52 (T): C 172.814 172.814 172.056 0.758 RESID 52 (T): CA 59.828 59.828 62.454 -2.626 RESID 52 (T): CB 69.498 69.498 67.916 1.582 RESID 53 (P): HA 4.340 4.340 4.483 -0.143 RESID 53 (P): C 177.518 177.518 177.983 -0.465 RESID 53 (P): CA 63.990 63.990 62.812 1.178 RESID 53 (P): CB 31.917 31.917 30.801 1.116 RESID 54 (G): N 108.804 108.804 114.278 -5.474 RESID 54 (G): C 174.121 174.121 173.549 0.572 RESID 54 (G): CA 45.369 45.369 45.514 -0.145 RESID 55 (Y): N 119.872 119.872 122.890 -3.018 RESID 55 (Y): HA 4.360 4.360 4.604 -0.244 RESID 55 (Y): C 175.550 175.550 174.433 1.117 RESID 55 (Y): CA 58.508 58.508 58.085 0.423 RESID 55 (Y): CB 38.907 38.907 40.919 -2.012 RESID 56 (F): N 121.248 121.248 120.413 0.835 RESID 56 (F): HA 4.429 4.429 4.680 -0.251 RESID 56 (F): C 175.354 175.354 175.913 -0.559 RESID 56 (F): CA 58.138 58.138 56.850 1.288 RESID 56 (F): CB 39.513 39.513 40.442 -0.929 RESID 57 (F): N 121.226 121.226 118.573 2.653 RESID 57 (F): HA 4.473 4.473 4.913 -0.440 RESID 57 (F): C 175.182 175.182 175.627 -0.445 RESID 57 (F): CA 57.826 57.826 56.881 0.945 RESID 57 (F): CB 39.529 39.529 39.973 -0.444 RESID 58 (Q): N 121.160 121.160 122.496 -1.336 RESID 58 (Q): HA 4.232 4.232 4.409 -0.177 RESID 58 (Q): C 175.287 175.287 177.215 -1.928 RESID 58 (Q): CA 55.406 55.406 55.139 0.267 RESID 58 (Q): CB 29.477 29.477 29.731 -0.254 RESID 59 (Q): N 120.923 120.923 122.766 -1.843 RESID 59 (Q): HA 4.286 4.286 4.112 0.174 RESID 59 (Q): C 175.318 175.318 175.559 -0.241 RESID 59 (Q): CA 55.297 55.297 57.254 -1.957 RESID 59 (Q): CB 29.419 29.419 29.274 0.145 RESID 60 (A): N 126.737 126.737 120.310 6.427 RESID 60 (A): HA 4.536 4.536 4.198 0.338 RESID 60 (A): C 175.924 175.924 175.520 0.404 RESID 60 (A): CA 50.682 50.682 52.008 -1.326 RESID 60 (A): CB 18.173 18.173 17.799 0.374 RESID 61 (P): HA 4.404 4.404 4.381 0.023 RESID 61 (P): C 176.902 176.902 176.135 0.767 RESID 61 (P): CA 63.549 63.549 64.298 -0.749 RESID 61 (P): CB 31.981 31.981 32.090 -0.108 RESID 62 (N): N 116.490 116.490 116.374 0.116 RESID 62 (N): HA 4.600 4.600 4.786 -0.186 RESID 62 (N): C 174.942 174.942 175.572 -0.630 RESID 62 (N): CA 53.299 53.299 53.435 -0.136 RESID 62 (N): CB 38.021 38.021 39.609 -1.588 RESID 63 (R): N 120.117 120.117 120.741 -0.624 RESID 63 (R): HA 4.361 4.361 4.530 -0.169 RESID 63 (R): C 175.853 175.853 175.115 0.738 RESID 63 (R): CA 55.555 55.555 54.698 0.857 RESID 63 (R): CB 31.085 31.085 32.680 -1.595 RESID 64 (R): N 123.061 123.061 121.350 1.711 RESID 64 (R): HA 4.300 4.300 4.460 -0.160 RESID 64 (R): C 175.995 175.995 176.398 -0.403 RESID 64 (R): CA 56.003 56.003 56.598 -0.595 RESID 64 (R): CB 30.480 30.480 30.848 -0.368 RESID 65 (R): N 123.698 123.698 121.549 2.149 RESID 65 (R): HA 4.576 4.576 4.530 0.046 RESID 65 (R): C 176.085 176.085 174.435 1.650 RESID 65 (R): CA 55.448 55.448 54.812 0.636 RESID 65 (R): CB 31.155 31.155 32.608 -1.452 RESID 66 (I): N 120.928 120.928 121.772 -0.844 RESID 66 (I): HA 4.435 4.435 4.318 0.117 RESID 66 (I): C 175.488 175.488 175.979 -0.491 RESID 66 (I): CA 60.214 60.214 60.153 0.061 RESID 66 (I): CB 40.154 40.154 39.050 1.104 RESID 67 (S): N 119.534 119.534 122.751 -3.217 RESID 67 (S): HA 4.431 4.431 4.274 0.157 RESID 67 (S): C 174.034 174.034 174.828 -0.794 RESID 67 (S): CA 58.599 58.599 60.708 -2.109 RESID 67 (S): CB 63.499 63.499 63.563 -0.064 RESID 68 (R): N 124.936 124.936 119.664 5.272 RESID 68 (R): HA 4.575 4.575 4.506 0.069 RESID 68 (R): C 175.967 175.967 174.884 1.083 RESID 68 (R): CA 55.454 55.454 54.390 1.064 RESID 68 (R): CB 32.473 32.473 31.445 1.028 RESID 69 (E): N 136.462 136.462 121.654 14.808 RESID 69 (E): HA 4.505 4.505 4.332 0.173 RESID 69 (E): C 174.852 174.852 175.825 -0.973 RESID 69 (E): CA 56.194 56.194 56.605 -0.411 RESID 69 (E): CB 29.801 29.801 30.137 -0.336 RESID 70 (H): N 120.728 120.728 121.345 -0.617 RESID 70 (H): HA 3.736 3.736 4.684 -0.948 RESID 70 (H): C 171.455 171.455 173.340 -1.885 RESID 70 (H): CA 54.574 54.574 53.791 0.783 RESID 70 (H): CB 31.116 31.116 32.280 -1.164 RESID 71 (G): N 108.698 108.698 109.549 -0.851 RESID 71 (G): C 174.611 174.611 172.821 1.790 RESID 71 (G): CA 43.064 43.064 42.609 0.455 RESID 72 (R): N 123.350 123.350 119.013 4.337 RESID 72 (R): HA 4.195 4.195 4.145 0.050 RESID 72 (R): C 178.495 178.495 176.286 2.209 RESID 72 (R): CA 60.196 60.196 58.722 1.474 RESID 72 (R): CB 30.822 30.822 31.020 -0.198 RESID 73 (T): N 103.467 103.467 106.348 -2.881 RESID 73 (T): HA 4.196 4.196 4.531 -0.335 RESID 73 (T): C 171.300 171.300 173.011 -1.711 RESID 73 (T): CA 59.336 59.336 61.192 -1.856 RESID 73 (T): CB 69.837 69.837 69.830 0.007 RESID 74 (W): N 112.582 112.582 119.387 -6.805 RESID 74 (W): HA 5.707 5.707 5.564 0.143 RESID 74 (W): C 176.667 176.667 174.155 2.512 RESID 74 (W): CA 54.882 54.882 54.802 0.080 RESID 74 (W): CB 32.860 32.860 31.837 1.023 RESID 75 (T): N 114.629 114.629 118.756 -4.127 RESID 75 (T): HA 4.594 4.594 4.744 -0.150 RESID 75 (T): C 170.237 170.237 173.251 -3.014 RESID 75 (T): CA 61.354 61.354 61.516 -0.162 RESID 75 (T): CB 69.887 69.887 71.793 -1.906 RESID 76 (K): N 130.596 130.596 129.775 0.821 RESID 76 (K): HA 5.722 5.722 5.302 0.420 RESID 76 (K): C 177.934 177.934 175.650 2.284 RESID 76 (K): CA 56.040 56.040 55.664 0.376 RESID 76 (K): CB 35.170 35.170 33.725 1.445 RESID 77 (L): N 128.006 128.006 129.012 -1.006 RESID 77 (L): HA 4.287 4.287 4.603 -0.316 RESID 77 (L): C 174.557 174.557 175.403 -0.846 RESID 77 (L): CA 55.298 55.298 53.703 1.595 RESID 77 (L): CB 46.100 46.100 44.471 1.629 RESID 78 (T): N 123.666 123.666 120.056 3.610 RESID 78 (T): HA 4.435 4.435 4.921 -0.486 RESID 78 (T): C 174.067 174.067 174.259 -0.192 RESID 78 (T): CA 62.500 62.500 61.595 0.905 RESID 78 (T): CB 67.902 67.902 69.715 -1.813 RESID 79 (Y): N 125.290 125.290 126.201 -0.911 RESID 79 (Y): HA 4.952 4.952 4.476 0.476 RESID 79 (Y): C 176.523 176.523 177.182 -0.659 RESID 79 (Y): CA 59.379 59.379 59.926 -0.547 RESID 79 (Y): CB 39.819 39.819 38.831 0.988 RESID 80 (A): N 121.971 121.971 122.250 -0.279 RESID 80 (A): HA 4.060 4.060 3.847 0.213 RESID 80 (A): C 177.255 177.255 177.385 -0.130 RESID 80 (A): CA 53.930 53.930 53.776 0.154 RESID 80 (A): CB 19.186 19.186 16.993 2.193 RESID 81 (N): N 112.786 112.786 119.798 -7.012 RESID 81 (N): HA 5.097 5.097 4.766 0.331 RESID 81 (N): C 175.438 175.438 176.277 -0.839 RESID 81 (N): CA 51.488 51.488 53.042 -1.554 RESID 81 (N): CB 41.430 41.430 39.145 2.285 RESID 82 (H): N 123.560 123.560 122.195 1.365 RESID 82 (H): HA 4.287 4.287 4.584 -0.297 RESID 82 (H): C 176.494 176.494 176.661 -0.167 RESID 82 (H): CA 59.091 59.091 57.772 1.319 RESID 82 (H): CB 28.563 28.563 29.228 -0.665 RESID 83 (S): N 114.623 114.623 115.935 -1.312 RESID 83 (S): HA 4.095 4.095 4.026 0.069 RESID 83 (S): C 177.619 177.619 176.340 1.279 RESID 83 (S): CA 61.637 61.637 61.120 0.518 RESID 83 (S): CB 61.644 61.644 62.834 -1.190 RESID 84 (S): N 120.863 120.863 116.118 4.745 RESID 84 (S): HA 3.935 3.935 4.597 -0.662 RESID 84 (S): C 173.466 173.466 175.435 -1.969 RESID 84 (S): CA 62.250 62.250 59.333 2.917 RESID 84 (S): CB 62.700 62.700 63.958 -1.258 RESID 85 (Y): N 122.263 122.263 124.682 -2.419 RESID 85 (Y): HA 3.769 3.769 3.881 -0.112 RESID 85 (Y): C 175.010 175.010 177.014 -2.004 RESID 85 (Y): CA 60.673 60.673 62.009 -1.336 RESID 85 (Y): CB 37.625 37.625 38.492 -0.867 RESID 86 (L): N 117.366 117.366 117.796 -0.430 RESID 86 (L): HA 3.537 3.537 3.952 -0.415 RESID 86 (L): C 179.942 179.942 178.333 1.609 RESID 86 (L): CA 57.269 57.269 58.009 -0.740 RESID 86 (L): CB 41.694 41.694 41.542 0.152 RESID 87 (R): N 118.578 118.578 118.471 0.107 RESID 87 (R): HA 3.848 3.848 4.085 -0.237 RESID 87 (R): C 178.784 178.784 178.488 0.296 RESID 87 (R): CA 57.441 57.441 59.036 -1.595 RESID 87 (R): CB 28.941 28.941 30.361 -1.420 RESID 88 (A): N 123.868 123.868 120.752 3.116 RESID 88 (A): HA 3.543 3.543 4.253 -0.710 RESID 88 (A): C 179.517 179.517 179.035 0.482 RESID 88 (A): CA 55.414 55.414 53.461 1.953 RESID 88 (A): CB 18.142 18.142 18.060 0.082 RESID 89 (L): N 114.573 114.573 120.256 -5.683 RESID 89 (L): HA 3.924 3.924 3.993 -0.069 RESID 89 (L): C 180.088 180.088 175.681 4.407 RESID 89 (L): CA 57.417 57.417 54.846 2.571 RESID 89 (L): CB 41.886 41.886 41.868 0.018 RESID 90 (R): N 116.735 116.735 118.700 -1.965 RESID 90 (R): HA 4.132 4.132 4.145 -0.013 RESID 90 (R): C 177.429 177.429 175.810 1.619 RESID 90 (R): CA 57.799 57.799 56.698 1.101 RESID 90 (R): CB 29.834 29.834 29.579 0.255 RESID 91 (E): N 115.787 115.787 121.313 -5.526 RESID 91 (E): HA 4.147 4.147 4.654 -0.507 RESID 91 (E): C 176.303 176.303 175.782 0.521 RESID 91 (E): CA 55.336 55.336 55.368 -0.032 RESID 91 (E): CB 29.705 29.705 30.338 -0.633 RESID 92 (H): N 118.997 118.997 115.991 3.006 RESID 92 (H): HA 4.271 4.271 4.841 -0.570 RESID 92 (H): C 176.823 176.823 176.376 0.447 RESID 92 (H): CA 59.453 59.453 54.671 4.782 RESID 92 (H): CB 30.812 30.812 31.119 -0.307 RESID 93 (G): N 116.944 116.944 112.445 4.499 RESID 93 (G): C 174.512 174.512 173.822 0.690 RESID 93 (G): CA 44.976 44.976 45.665 -0.689 RESID 94 (T): N 117.838 117.838 115.736 2.102 RESID 94 (T): HA 4.059 4.059 4.501 -0.442 RESID 94 (T): C 172.656 172.656 172.540 0.116 RESID 94 (T): CA 63.330 63.330 61.674 1.656 RESID 94 (T): CB 69.936 69.936 69.453 0.483 RESID 95 (I): N 124.155 124.155 126.144 -1.989 RESID 95 (I): HA 4.388 4.388 4.537 -0.149 RESID 95 (I): C 175.534 175.534 174.733 0.801 RESID 95 (I): CA 59.777 59.777 60.625 -0.848 RESID 95 (I): CB 35.990 35.990 39.698 -3.708 RESID 96 (Y): N 130.370 130.370 127.877 2.493 RESID 96 (Y): HA 4.563 4.563 4.833 -0.270 RESID 96 (Y): C 174.539 174.539 175.548 -1.009 RESID 96 (Y): CA 57.456 57.456 58.183 -0.727 RESID 96 (Y): CB 41.727 41.727 42.169 -0.442 RESID 97 (C): N 123.936 123.936 123.840 0.096 RESID 97 (C): HA 3.658 3.658 3.817 -0.159 RESID 97 (C): C 175.798 175.798 174.600 1.198 RESID 97 (C): CA 60.821 60.821 59.944 0.877 RESID 97 (C): CB 25.479 25.479 27.807 -2.328 RESID 98 (G): N 103.268 103.268 105.357 -2.089 RESID 98 (G): C 173.270 173.270 172.976 0.294 RESID 98 (G): CA 45.312 45.312 44.811 0.501 RESID 99 (A): N 123.511 123.511 123.630 -0.119 RESID 99 (A): HA 4.695 4.695 4.765 -0.070 RESID 99 (A): C 175.215 175.215 175.604 -0.389 RESID 99 (A): CA 50.778 50.778 50.750 0.028 RESID 99 (A): CB 21.755 21.755 21.607 0.148 RESID 100 (A): N 124.957 124.957 124.007 0.950 RESID 100 (A): HA 4.633 4.633 4.892 -0.259 RESID 100 (A): C 177.477 177.477 177.673 -0.196 RESID 100 (A): CA 51.523 51.523 51.243 0.280 RESID 100 (A): CB 18.169 18.169 19.279 -1.110 RESID 101 (I): N 121.598 121.598 119.647 1.951 RESID 101 (I): HA 4.455 4.455 4.901 -0.446 RESID 101 (I): C 175.956 175.956 175.505 0.451 RESID 101 (I): CA 59.964 59.964 59.606 0.358 RESID 101 (I): CB 39.835 39.835 38.230 1.605 RESID 102 (G): N 113.717 113.717 114.449 -0.732 RESID 102 (G): C 172.857 172.857 172.467 0.390 RESID 102 (G): CA 42.444 42.444 43.560 -1.116 RESID 103 (C): HA 5.534 5.534 5.100 0.434 RESID 103 (C): C 172.624 172.624 173.600 -0.976 RESID 103 (C): CA 58.703 58.703 57.176 1.527 RESID 103 (C): CB 27.343 27.343 27.500 -0.157 RESID 104 (V): N 118.519 118.519 123.823 -5.304 RESID 104 (V): HA 4.905 4.905 4.761 0.144 RESID 104 (V): C 172.705 172.705 173.641 -0.936 RESID 104 (V): CA 57.413 57.413 57.846 -0.433 RESID 104 (V): CB 33.103 33.103 33.491 -0.388 RESID 105 (P): HA 4.615 4.615 4.795 -0.180 RESID 105 (P): C 176.557 176.557 177.243 -0.686 RESID 105 (P): CA 63.554 63.554 63.058 0.496 RESID 105 (P): CB 32.666 32.666 32.438 0.228 RESID 106 (Y): N 121.923 121.923 124.887 -2.964 RESID 106 (Y): HA 3.830 3.830 4.031 -0.201 RESID 106 (Y): C 174.643 174.643 175.925 -1.282 RESID 106 (Y): CA 61.018 61.018 61.788 -0.769 RESID 106 (Y): CB 39.387 39.387 39.174 0.213 RESID 107 (K): N 124.087 124.087 114.732 9.355 RESID 107 (K): HA 4.181 4.181 4.058 0.123 RESID 107 (K): C 176.443 176.443 176.668 -0.225 RESID 107 (K): CA 54.777 54.777 56.831 -2.054 RESID 107 (K): CB 35.925 35.925 32.290 3.635 RESID 108 (H): N 124.171 124.171 122.814 1.357 RESID 108 (H): HA 3.960 3.960 4.185 -0.225 RESID 108 (H): C 176.998 176.998 177.221 -0.223 RESID 108 (H): CA 59.599 59.599 59.173 0.426 RESID 108 (H): CB 28.548 28.548 30.001 -1.453 RESID 109 (E): N 118.941 118.941 120.073 -1.132 RESID 109 (E): HA 3.913 3.913 4.114 -0.201 RESID 109 (E): C 177.738 177.738 178.948 -1.210 RESID 109 (E): CA 59.337 59.337 58.581 0.756 RESID 109 (E): CB 28.719 28.719 28.734 -0.015 RESID 110 (L): N 118.555 118.555 120.461 -1.906 RESID 110 (L): HA 4.001 4.001 4.179 -0.178 RESID 110 (L): C 177.872 177.872 178.312 -0.440 RESID 110 (L): CA 56.373 56.373 57.298 -0.925 RESID 110 (L): CB 41.955 41.955 41.568 0.387 RESID 111 (I): N 117.129 117.129 117.925 -0.796 RESID 111 (I): HA 2.970 2.970 3.077 -0.107 RESID 111 (I): C 178.773 178.773 178.101 0.672 RESID 111 (I): CA 62.738 62.738 63.649 -0.911 RESID 111 (I): CB 35.418 35.418 35.992 -0.574 RESID 112 (S): N 116.165 116.165 116.195 -0.030 RESID 112 (S): HA 4.000 4.000 4.057 -0.057 RESID 112 (S): C 176.313 176.313 176.993 -0.680 RESID 112 (S): CA 61.433 61.433 61.676 -0.243 RESID 112 (S): CB 62.188 62.188 62.816 -0.628 RESID 113 (E): N 120.732 120.732 122.100 -1.368 RESID 113 (E): HA 3.986 3.986 3.944 0.042 RESID 113 (E): C 178.799 178.799 178.609 0.190 RESID 113 (E): CA 58.521 58.521 58.994 -0.473 RESID 113 (E): CB 29.382 29.382 29.605 -0.223 RESID 114 (L): N 119.452 119.452 117.709 1.743 RESID 114 (L): HA 3.723 3.723 4.021 -0.298 RESID 114 (L): C 179.184 179.184 177.897 1.287 RESID 114 (L): CA 56.684 56.684 56.094 0.589 RESID 114 (L): CB 39.987 39.987 41.122 -1.135 RESID 115 (S): N 112.708 112.708 114.596 -1.888 RESID 115 (S): HA 4.615 4.615 4.464 0.151 RESID 115 (S): C 174.994 174.994 175.052 -0.058 RESID 115 (S): CA 59.706 59.706 59.643 0.063 RESID 115 (S): CB 63.512 63.512 62.590 0.923 RESID 116 (R): N 121.600 121.600 120.261 1.339 RESID 116 (R): HA 4.241 4.241 3.756 0.485 RESID 116 (R): C 176.893 176.893 176.402 0.491 RESID 116 (R): CA 57.022 57.022 58.367 -1.345 RESID 116 (R): CB 30.163 30.163 29.420 0.743 RESID 117 (E): N 120.450 120.450 117.221 3.229 RESID 117 (E): HA 4.240 4.240 4.261 -0.021 RESID 117 (E): C 177.260 177.260 176.820 0.440 RESID 117 (E): CA 57.042 57.042 56.516 0.526 RESID 117 (E): CB 29.763 29.763 29.578 0.185 RESID 118 (G): N 108.905 108.905 108.707 0.198 RESID 118 (G): C 174.225 174.225 173.730 0.495 RESID 118 (G): CA 45.383 45.383 44.752 0.631 RESID 119 (H): N 117.625 117.625 121.620 -3.995 RESID 119 (H): HA 4.659 4.659 4.606 0.053 RESID 119 (H): C 174.439 174.439 175.909 -1.470 RESID 119 (H): CA 55.413 55.413 55.934 -0.521 RESID 119 (H): CB 28.904 28.904 31.079 -2.175 RESID 120 (H): N 119.015 119.015 120.615 -1.600 RESID 120 (H): HA 4.672 4.672 4.626 0.046 RESID 120 (H): C 174.259 174.259 174.693 -0.434 RESID 120 (H): CA 55.321 55.321 55.900 -0.579 RESID 120 (H): CB 29.098 29.098 30.368 -1.270 RESID 121 (H): N 119.872 119.872 119.265 0.607 RESID 121 (H): HA 4.680 4.680 4.500 0.180 RESID 121 (H): C 174.245 174.245 175.041 -0.796 RESID 121 (H): CA 55.389 55.389 57.270 -1.881 RESID 121 (H): CB 29.259 29.259 30.757 -1.498 RESID 122 (H): N 120.597 120.597 115.211 5.386 RESID 122 (H): HA 4.687 4.687 4.643 0.044 RESID 122 (H): C 174.101 174.101 175.007 -0.906 RESID 122 (H): CA 55.386 55.386 55.937 -0.551 RESID 122 (H): CB 29.349 29.349 31.351 -2.002 RESID 123 (H): N 120.680 120.680 120.330 0.350 RESID 123 (H): HA 4.656 4.656 4.278 0.378 RESID 123 (H): C 173.591 173.591 175.426 -1.835 RESID 123 (H): CA 55.563 55.563 57.706 -2.143 RESID 123 (H): CB 29.456 29.456 30.174 -0.718 N HA C CA CB H RESID 3 (L): 1.098 0.123 1.121 -0.591 0.300 ----- RESID 4 (G): 3.854 ----- 1.029 0.565 ----- ----- RESID 5 (S): -1.927 0.111 -0.129 -0.208 -0.144 ----- RESID 6 (E): -4.387 -0.310 0.054 1.113 0.994 ----- RESID 7 (S): -1.502 0.001 -0.271 -0.860 0.298 ----- RESID 8 (E): 2.197 -0.393 -0.316 0.474 0.748 ----- RESID 9 (T): -0.253 0.562 -0.204 -2.956 1.841 ----- RESID 10 (G): 0.693 ----- -0.867 -0.997 ----- ----- RESID 11 (N): -3.755 -0.242 0.578 -0.125 1.067 ----- RESID 12 (A): 1.915 0.589 1.477 0.227 0.334 ----- RESID 13 (V): -0.531 0.022 0.936 -0.177 -0.197 ----- RESID 14 (V): -3.181 0.563 -0.866 -0.259 1.956 ----- RESID 15 (V): -0.761 0.106 0.822 -0.839 0.802 ----- RESID 16 (F): 0.644 0.763 -0.069 0.887 0.010 ----- RESID 17 (G): 0.638 ----- 0.379 -0.280 ----- ----- RESID 18 (Y): -1.221 -0.139 -1.107 -1.858 0.272 ----- RESID 19 (R): -5.542 0.227 0.682 -3.038 -0.683 ----- RESID 20 (E): 9.094 -0.306 5.098 2.537 -0.557 ----- RESID 21 (A): -2.234 0.044 0.582 1.053 1.066 ----- RESID 22 (I): -2.826 0.961 -0.922 -0.694 1.785 ----- RESID 23 (T): -0.516 -0.484 -1.218 0.612 1.504 ----- RESID 24 (K): -0.091 -0.380 -0.590 2.265 0.490 ----- RESID 25 (Q): 0.059 -0.206 0.479 1.298 -1.227 ----- RESID 26 (I): 0.442 0.243 0.345 -1.581 -2.518 ----- RESID 27 (L): -1.850 -0.140 0.635 0.748 -0.431 ----- RESID 28 (A): -1.442 -0.176 1.017 0.109 -0.242 ----- RESID 29 (Y): 2.164 -0.398 0.871 0.496 -1.550 ----- RESID 30 (F): -2.765 -0.771 3.049 1.996 -0.636 ----- RESID 31 (A): 3.089 0.084 -0.729 -0.874 -0.807 ----- RESID 32 (Q): -4.704 -0.020 -0.229 -1.394 0.614 ----- RESID 33 (F): -2.259 0.265 -0.651 -3.464 -2.304 ----- RESID 34 (G): 3.302 ----- -1.485 -0.590 ----- ----- RESID 35 (E): -2.940 -0.306 0.984 1.167 -0.049 ----- RESID 36 (I): ----- 0.379 1.466 -1.040 2.150 ----- RESID 37 (L): 6.167 -0.240 0.981 3.462 -1.163 ----- RESID 38 (E): 1.497 0.195 -0.622 0.541 -0.460 ----- RESID 39 (D): -0.842 -0.072 0.985 -0.623 -0.407 ----- RESID 40 (L): 1.700 -0.166 0.620 -0.259 -1.619 ----- RESID 41 (E): 4.046 -0.010 1.559 0.520 0.501 ----- RESID 42 (S): -1.945 -0.534 1.232 2.674 -1.393 ----- RESID 43 (E): -5.645 -0.135 0.022 -0.448 0.369 ----- RESID 44 (L): 0.804 -0.194 -0.709 -0.049 -1.536 ----- RESID 45 (G): 0.317 ----- -0.780 -0.856 ----- ----- RESID 46 (D): -2.470 0.085 -0.902 -0.988 0.623 ----- RESID 47 (T): 0.072 0.082 -1.153 -1.187 0.496 ----- RESID 48 (E): 2.841 0.234 0.230 -1.331 0.795 ----- RESID 49 (T): 1.741 0.194 -0.325 -0.900 0.228 ----- RESID 50 (M): -0.465 -0.485 2.200 1.328 0.719 ----- RESID 51 (R): -0.741 -0.841 1.090 1.171 -3.837 ----- RESID 52 (T): 5.033 0.362 0.758 -2.626 1.582 ----- RESID 53 (P): ----- -0.143 -0.465 1.178 1.116 ----- RESID 54 (G): -5.474 ----- 0.572 -0.145 ----- ----- RESID 55 (Y): -3.018 -0.244 1.117 0.423 -2.012 ----- RESID 56 (F): 0.835 -0.251 -0.559 1.288 -0.929 ----- RESID 57 (F): 2.653 -0.440 -0.445 0.945 -0.444 ----- RESID 58 (Q): -1.336 -0.177 -1.928 0.267 -0.254 ----- RESID 59 (Q): -1.843 0.174 -0.241 -1.957 0.145 ----- RESID 60 (A): 6.427 0.338 0.404 -1.326 0.374 ----- RESID 61 (P): ----- 0.023 0.767 -0.749 -0.108 ----- RESID 62 (N): 0.116 -0.186 -0.630 -0.136 -1.588 ----- RESID 63 (R): -0.624 -0.169 0.738 0.857 -1.595 ----- RESID 64 (R): 1.711 -0.160 -0.403 -0.595 -0.368 ----- RESID 65 (R): 2.149 0.046 1.650 0.636 -1.452 ----- RESID 66 (I): -0.844 0.117 -0.491 0.061 1.104 ----- RESID 67 (S): -3.217 0.157 -0.794 -2.109 -0.064 ----- RESID 68 (R): 5.272 0.069 1.083 1.064 1.028 ----- RESID 69 (E): 14.808 0.173 -0.973 -0.411 -0.336 ----- RESID 70 (H): -0.617 -0.948 -1.885 0.783 -1.164 ----- RESID 71 (G): -0.851 ----- 1.790 0.455 ----- ----- RESID 72 (R): 4.337 0.050 2.209 1.474 -0.198 ----- RESID 73 (T): -2.881 -0.335 -1.711 -1.856 0.007 ----- RESID 74 (W): -6.805 0.143 2.512 0.080 1.023 ----- RESID 75 (T): -4.127 -0.150 -3.014 -0.162 -1.906 ----- RESID 76 (K): 0.821 0.420 2.284 0.376 1.445 ----- RESID 77 (L): -1.006 -0.316 -0.846 1.595 1.629 ----- RESID 78 (T): 3.610 -0.486 -0.192 0.905 -1.813 ----- RESID 79 (Y): -0.911 0.476 -0.659 -0.547 0.988 ----- RESID 80 (A): -0.279 0.213 -0.130 0.154 2.193 ----- RESID 81 (N): -7.012 0.331 -0.839 -1.554 2.285 ----- RESID 82 (H): 1.365 -0.297 -0.167 1.319 -0.665 ----- RESID 83 (S): -1.312 0.069 1.279 0.518 -1.190 ----- RESID 84 (S): 4.745 -0.662 -1.969 2.917 -1.258 ----- RESID 85 (Y): -2.419 -0.112 -2.004 -1.336 -0.867 ----- RESID 86 (L): -0.430 -0.415 1.609 -0.740 0.152 ----- RESID 87 (R): 0.107 -0.237 0.296 -1.595 -1.420 ----- RESID 88 (A): 3.116 -0.710 0.482 1.953 0.082 ----- RESID 89 (L): -5.683 -0.069 4.407 2.571 0.018 ----- RESID 90 (R): -1.965 -0.013 1.619 1.101 0.255 ----- RESID 91 (E): -5.526 -0.507 0.521 -0.032 -0.633 ----- RESID 92 (H): 3.006 -0.570 0.447 4.782 -0.307 ----- RESID 93 (G): 4.499 ----- 0.690 -0.689 ----- ----- RESID 94 (T): 2.102 -0.442 0.116 1.656 0.483 ----- RESID 95 (I): -1.989 -0.149 0.801 -0.848 -3.708 ----- RESID 96 (Y): 2.493 -0.270 -1.009 -0.727 -0.442 ----- RESID 97 (C): 0.096 -0.159 1.198 0.877 -2.328 ----- RESID 98 (G): -2.089 ----- 0.294 0.501 ----- ----- RESID 99 (A): -0.119 -0.070 -0.389 0.028 0.148 ----- RESID 100 (A): 0.950 -0.259 -0.196 0.280 -1.110 ----- RESID 101 (I): 1.951 -0.446 0.451 0.358 1.605 ----- RESID 102 (G): -0.732 ----- 0.390 -1.116 ----- ----- RESID 103 (C): ----- 0.434 -0.976 1.527 -0.157 ----- RESID 104 (V): -5.304 0.144 -0.936 -0.433 -0.388 ----- RESID 105 (P): ----- -0.180 -0.686 0.496 0.228 ----- RESID 106 (Y): -2.964 -0.201 -1.282 -0.769 0.213 ----- RESID 107 (K): 9.355 0.123 -0.225 -2.054 3.635 ----- RESID 108 (H): 1.357 -0.225 -0.223 0.426 -1.453 ----- RESID 109 (E): -1.132 -0.201 -1.210 0.756 -0.015 ----- RESID 110 (L): -1.906 -0.178 -0.440 -0.925 0.387 ----- RESID 111 (I): -0.796 -0.107 0.672 -0.911 -0.574 ----- RESID 112 (S): -0.030 -0.057 -0.680 -0.243 -0.628 ----- RESID 113 (E): -1.368 0.042 0.190 -0.473 -0.223 ----- RESID 114 (L): 1.743 -0.298 1.287 0.589 -1.135 ----- RESID 115 (S): -1.888 0.151 -0.058 0.063 0.923 ----- RESID 116 (R): 1.339 0.485 0.491 -1.345 0.743 ----- RESID 117 (E): 3.229 -0.021 0.440 0.526 0.185 ----- RESID 118 (G): 0.198 ----- 0.495 0.631 ----- ----- RESID 119 (H): -3.995 0.053 -1.470 -0.521 -2.175 ----- RESID 120 (H): -1.600 0.046 -0.434 -0.579 -1.270 ----- RESID 121 (H): 0.607 0.180 -0.796 -1.881 -1.498 ----- RESID 122 (H): 5.386 0.044 -0.906 -0.551 -2.002 ----- RESID 123 (H): 0.350 0.378 -1.835 -2.143 -0.718 ----- DATA CS_STAT_INFO N RMS: 3.344 ppm Count: 116 Average Difference: -0.028 +/- 3.358 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 122 Average Difference: 0.023 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 122 Average Difference: -0.086 +/- 1.327 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 122 Average Difference: 0.030 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 111 Average Difference: 0.161 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.349 -0.182 RESID 2 (S): C 170.960 170.960 174.415 -3.455 RESID 2 (S): CA 57.139 57.139 58.550 -1.411 RESID 2 (S): CB 63.027 63.027 63.124 -0.097 RESID 3 (L): N 123.102 123.102 128.221 -5.119 RESID 3 (L): HA 4.415 4.415 4.387 0.028 RESID 3 (L): C 177.886 177.886 178.705 -0.819 RESID 3 (L): CA 55.625 55.625 55.244 0.381 RESID 3 (L): CB 42.334 42.334 42.079 0.255 RESID 4 (G): N 110.546 110.546 107.720 2.826 RESID 4 (G): C 174.473 174.473 174.460 0.013 RESID 4 (G): CA 45.270 45.270 45.362 -0.092 RESID 5 (S): N 115.839 115.839 114.907 0.932 RESID 5 (S): HA 4.472 4.472 4.245 0.227 RESID 5 (S): C 175.085 175.085 174.360 0.725 RESID 5 (S): CA 58.419 58.419 59.180 -0.761 RESID 5 (S): CB 63.648 63.648 63.399 0.249 RESID 6 (E): N 122.855 122.855 121.686 1.169 RESID 6 (E): HA 4.340 4.340 4.421 -0.081 RESID 6 (E): C 176.767 176.767 176.172 0.595 RESID 6 (E): CA 57.020 57.020 57.334 -0.314 RESID 6 (E): CB 29.785 29.785 30.459 -0.674 RESID 7 (S): N 116.046 116.046 114.668 1.378 RESID 7 (S): HA 4.444 4.444 4.662 -0.218 RESID 7 (S): C 174.946 174.946 174.531 0.415 RESID 7 (S): CA 58.587 58.587 57.853 0.734 RESID 7 (S): CB 63.645 63.645 64.562 -0.917 RESID 8 (E): N 122.758 122.758 125.077 -2.319 RESID 8 (E): HA 4.372 4.372 4.289 0.083 RESID 8 (E): C 176.929 176.929 176.972 -0.043 RESID 8 (E): CA 56.902 56.902 58.213 -1.311 RESID 8 (E): CB 29.837 29.837 29.502 0.335 RESID 9 (T): N 113.221 113.221 108.469 4.752 RESID 9 (T): HA 4.295 4.295 4.296 -0.001 RESID 9 (T): C 175.371 175.371 175.336 0.035 RESID 9 (T): CA 62.279 62.279 61.847 0.432 RESID 9 (T): CB 69.828 69.828 69.032 0.796 RESID 10 (G): N 110.774 110.774 110.786 -0.012 RESID 10 (G): C 173.283 173.283 173.565 -0.282 RESID 10 (G): CA 45.731 45.731 45.067 0.664 RESID 11 (N): N 116.215 116.215 121.221 -5.006 RESID 11 (N): HA 4.267 4.267 4.916 -0.649 RESID 11 (N): C 174.352 174.352 174.197 0.155 RESID 11 (N): CA 52.467 52.467 52.897 -0.430 RESID 11 (N): CB 39.483 39.483 40.338 -0.855 RESID 12 (A): N 121.979 121.979 123.204 -1.225 RESID 12 (A): HA 5.985 5.985 4.778 1.207 RESID 12 (A): C 177.325 177.325 176.679 0.646 RESID 12 (A): CA 50.537 50.537 51.463 -0.926 RESID 12 (A): CB 21.830 21.830 20.250 1.581 RESID 13 (V): N 116.191 116.191 118.402 -2.211 RESID 13 (V): HA 5.326 5.326 5.076 0.250 RESID 13 (V): C 175.275 175.275 173.924 1.351 RESID 13 (V): CA 58.762 58.762 58.988 -0.226 RESID 13 (V): CB 35.161 35.161 35.587 -0.427 RESID 14 (V): N 119.334 119.334 121.520 -2.186 RESID 14 (V): HA 5.238 5.238 4.801 0.437 RESID 14 (V): C 174.716 174.716 175.395 -0.679 RESID 14 (V): CA 61.296 61.296 61.382 -0.086 RESID 14 (V): CB 34.380 34.380 33.140 1.240 RESID 15 (V): N 127.812 127.812 127.468 0.344 RESID 15 (V): HA 5.308 5.308 4.869 0.439 RESID 15 (V): C 176.256 176.256 175.212 1.044 RESID 15 (V): CA 60.155 60.155 61.185 -1.030 RESID 15 (V): CB 33.301 33.301 32.593 0.708 RESID 16 (F): N 122.243 122.243 121.601 0.642 RESID 16 (F): HA 5.919 5.919 5.251 0.668 RESID 16 (F): C 174.623 174.623 174.804 -0.181 RESID 16 (F): CA 56.135 56.135 54.884 1.251 RESID 16 (F): CB 42.093 42.093 41.956 0.137 RESID 17 (G): N 106.894 106.894 106.002 0.892 RESID 17 (G): C 174.023 174.023 173.678 0.345 RESID 17 (G): CA 44.961 44.961 45.288 -0.327 RESID 18 (Y): N 115.205 115.205 116.732 -1.527 RESID 18 (Y): HA 4.866 4.866 4.978 -0.112 RESID 18 (Y): C 173.847 173.847 173.521 0.326 RESID 18 (Y): CA 53.165 53.165 55.211 -2.046 RESID 18 (Y): CB 39.831 39.831 39.807 0.024 RESID 19 (R): N 116.814 116.814 119.610 -2.796 RESID 19 (R): HA 4.455 4.455 4.648 -0.193 RESID 19 (R): C 177.198 177.198 176.150 1.048 RESID 19 (R): CA 54.928 54.928 54.409 0.519 RESID 19 (R): CB 30.721 30.721 34.075 -3.354 RESID 20 (E): N 125.261 125.261 124.353 0.908 RESID 20 (E): HA 4.057 4.057 4.192 -0.135 RESID 20 (E): C 180.643 180.643 175.154 5.489 RESID 20 (E): CA 59.529 59.529 57.746 1.783 RESID 20 (E): CB 29.863 29.863 28.837 1.026 RESID 21 (A): N 119.760 119.760 125.430 -5.670 RESID 21 (A): HA 4.354 4.354 4.410 -0.056 RESID 21 (A): C 179.291 179.291 178.110 1.181 RESID 21 (A): CA 54.680 54.680 52.498 2.183 RESID 21 (A): CB 19.410 19.410 20.564 -1.153 RESID 22 (I): N 109.751 109.751 118.979 -9.228 RESID 22 (I): HA 5.175 5.175 4.464 0.711 RESID 22 (I): C 175.636 175.636 175.536 0.100 RESID 22 (I): CA 60.231 60.231 60.970 -0.739 RESID 22 (I): CB 38.445 38.445 36.108 2.337 RESID 23 (T): N 118.763 118.763 119.617 -0.854 RESID 23 (T): HA 3.375 3.375 3.950 -0.575 RESID 23 (T): C 175.159 175.159 176.343 -1.184 RESID 23 (T): CA 68.267 68.267 67.378 0.889 RESID 23 (T): CB 69.564 69.564 68.432 1.132 RESID 24 (K): N 118.723 118.723 119.913 -1.190 RESID 24 (K): HA 3.663 3.663 4.133 -0.470 RESID 24 (K): C 178.421 178.421 178.998 -0.577 RESID 24 (K): CA 61.054 61.054 59.032 2.022 RESID 24 (K): CB 31.781 31.781 31.868 -0.087 RESID 25 (Q): N 118.276 118.276 119.102 -0.826 RESID 25 (Q): HA 4.043 4.043 4.111 -0.068 RESID 25 (Q): C 179.248 179.248 179.006 0.242 RESID 25 (Q): CA 59.680 59.680 58.853 0.827 RESID 25 (Q): CB 28.245 28.245 28.752 -0.507 RESID 26 (I): N 122.000 122.000 120.805 1.195 RESID 26 (I): HA 3.769 3.769 3.376 0.393 RESID 26 (I): C 177.797 177.797 177.299 0.498 RESID 26 (I): CA 62.178 62.178 63.540 -1.362 RESID 26 (I): CB 35.591 35.591 37.852 -2.261 RESID 27 (L): N 119.685 119.685 121.765 -2.080 RESID 27 (L): HA 3.918 3.918 4.080 -0.162 RESID 27 (L): C 178.173 178.173 177.696 0.477 RESID 27 (L): CA 58.307 58.307 57.449 0.858 RESID 27 (L): CB 41.087 41.087 41.388 -0.301 RESID 28 (A): N 118.927 118.927 121.223 -2.296 RESID 28 (A): HA 3.862 3.862 4.030 -0.168 RESID 28 (A): C 179.693 179.693 178.804 0.889 RESID 28 (A): CA 54.902 54.902 54.861 0.041 RESID 28 (A): CB 18.116 18.116 18.129 -0.013 RESID 29 (Y): N 119.687 119.687 117.724 1.963 RESID 29 (Y): HA 3.922 3.922 4.367 -0.445 RESID 29 (Y): C 178.234 178.234 177.057 1.177 RESID 29 (Y): CA 61.136 61.136 61.110 0.026 RESID 29 (Y): CB 38.376 38.376 40.096 -1.720 RESID 30 (F): N 115.353 115.353 118.189 -2.836 RESID 30 (F): HA 3.929 3.929 4.744 -0.815 RESID 30 (F): C 180.031 180.031 176.803 3.228 RESID 30 (F): CA 61.815 61.815 59.627 2.188 RESID 30 (F): CB 37.951 37.951 39.007 -1.056 RESID 31 (A): N 125.929 125.929 122.778 3.151 RESID 31 (A): HA 4.462 4.462 4.499 -0.037 RESID 31 (A): C 178.235 178.235 178.324 -0.089 RESID 31 (A): CA 53.794 53.794 54.389 -0.595 RESID 31 (A): CB 17.482 17.482 18.419 -0.937 RESID 32 (Q): N 113.541 113.541 115.477 -1.936 RESID 32 (Q): HA 3.956 3.956 3.996 -0.040 RESID 32 (Q): C 177.465 177.465 176.744 0.721 RESID 32 (Q): CA 56.959 56.959 57.029 -0.070 RESID 32 (Q): CB 29.085 29.085 28.507 0.578 RESID 33 (F): N 114.638 114.638 116.450 -1.812 RESID 33 (F): HA 4.650 4.650 4.572 0.078 RESID 33 (F): C 175.848 175.848 175.168 0.680 RESID 33 (F): CA 57.066 57.066 59.466 -2.400 RESID 33 (F): CB 37.930 37.930 41.483 -3.553 RESID 34 (G): N 106.452 106.452 104.372 2.080 RESID 34 (G): C 170.428 170.428 171.725 -1.297 RESID 34 (G): CA 44.564 44.564 45.116 -0.552 RESID 35 (E): N 118.228 118.228 120.094 -1.866 RESID 35 (E): HA 4.166 4.166 4.578 -0.412 RESID 35 (E): C 175.939 175.939 175.165 0.774 RESID 35 (E): CA 57.385 57.385 55.654 1.730 RESID 35 (E): CB 30.115 30.115 31.076 -0.961 RESID 36 (I): HA 4.564 4.564 4.175 0.389 RESID 36 (I): C 176.530 176.530 174.582 1.948 RESID 36 (I): CA 59.847 59.847 60.477 -0.630 RESID 36 (I): CB 41.594 41.594 39.209 2.385 RESID 37 (L): N 125.464 125.464 122.423 3.041 RESID 37 (L): HA 4.089 4.089 3.957 0.132 RESID 37 (L): C 178.470 178.470 177.023 1.447 RESID 37 (L): CA 57.114 57.114 55.197 1.917 RESID 37 (L): CB 42.176 42.176 41.876 0.300 RESID 38 (E): N 120.405 120.405 118.863 1.542 RESID 38 (E): HA 4.179 4.179 4.346 -0.167 RESID 38 (E): C 175.620 175.620 177.156 -1.536 RESID 38 (E): CA 58.630 58.630 56.792 1.838 RESID 38 (E): CB 29.551 29.551 29.754 -0.203 RESID 39 (D): N 117.746 117.746 118.909 -1.163 RESID 39 (D): HA 4.502 4.502 4.487 0.015 RESID 39 (D): C 176.811 176.811 175.958 0.853 RESID 39 (D): CA 53.870 53.870 55.516 -1.646 RESID 39 (D): CB 40.381 40.381 41.274 -0.893 RESID 40 (L): N 127.180 127.180 119.327 7.853 RESID 40 (L): HA 4.310 4.310 3.955 0.355 RESID 40 (L): C 177.950 177.950 175.873 2.077 RESID 40 (L): CA 55.104 55.104 55.180 -0.076 RESID 40 (L): CB 41.706 41.706 40.523 1.183 RESID 41 (E): N 120.599 120.599 121.487 -0.888 RESID 41 (E): HA 3.930 3.930 4.500 -0.570 RESID 41 (E): C 178.353 178.353 176.131 2.222 RESID 41 (E): CA 59.238 59.238 57.397 1.841 RESID 41 (E): CB 29.391 29.391 31.988 -2.597 RESID 42 (S): N 114.356 114.356 112.899 1.457 RESID 42 (S): HA 4.209 4.209 5.038 -0.829 RESID 42 (S): C 175.221 175.221 173.953 1.268 RESID 42 (S): CA 60.331 60.331 58.019 2.312 RESID 42 (S): CB 62.849 62.849 63.727 -0.878 RESID 43 (E): N 119.711 119.711 124.637 -4.926 RESID 43 (E): HA 4.286 4.286 4.337 -0.051 RESID 43 (E): C 176.893 176.893 177.481 -0.588 RESID 43 (E): CA 57.593 57.593 57.261 0.331 RESID 43 (E): CB 30.441 30.441 29.636 0.805 RESID 44 (L): N 117.788 117.788 120.489 -2.701 RESID 44 (L): HA 4.354 4.354 4.323 0.031 RESID 44 (L): C 177.944 177.944 176.998 0.946 RESID 44 (L): CA 54.941 54.941 55.056 -0.115 RESID 44 (L): CB 42.375 42.375 42.431 -0.056 RESID 45 (G): N 108.349 108.349 104.946 3.403 RESID 45 (G): C 173.791 173.791 173.146 0.645 RESID 45 (G): CA 45.637 45.637 44.740 0.897 RESID 46 (D): N 119.869 119.869 117.083 2.786 RESID 46 (D): HA 4.689 4.689 4.808 -0.119 RESID 46 (D): C 176.628 176.628 176.091 0.537 RESID 46 (D): CA 54.021 54.021 54.680 -0.659 RESID 46 (D): CB 41.096 41.096 41.537 -0.441 RESID 47 (T): N 113.962 113.962 112.337 1.625 RESID 47 (T): HA 4.258 4.258 4.685 -0.427 RESID 47 (T): C 175.277 175.277 174.637 0.640 RESID 47 (T): CA 62.715 62.715 63.476 -0.761 RESID 47 (T): CB 69.504 69.504 69.605 -0.101 RESID 48 (E): N 121.748 121.748 123.004 -1.256 RESID 48 (E): HA 4.235 4.235 4.416 -0.181 RESID 48 (E): C 177.221 177.221 175.871 1.350 RESID 48 (E): CA 57.505 57.505 56.568 0.937 RESID 48 (E): CB 29.718 29.718 28.066 1.652 RESID 49 (T): N 113.781 113.781 111.914 1.867 RESID 49 (T): HA 4.160 4.160 4.341 -0.181 RESID 49 (T): C 174.979 174.979 175.494 -0.515 RESID 49 (T): CA 62.989 62.989 62.864 0.125 RESID 49 (T): CB 69.198 69.198 68.904 0.294 RESID 50 (M): N 121.133 121.133 121.014 0.119 RESID 50 (M): HA 4.295 4.295 4.655 -0.360 RESID 50 (M): C 175.846 175.846 175.187 0.659 RESID 50 (M): CA 55.981 55.981 54.035 1.946 RESID 50 (M): CB 32.549 32.549 30.646 1.903 RESID 51 (R): N 120.641 120.641 123.555 -2.914 RESID 51 (R): HA 4.338 4.338 4.232 0.106 RESID 51 (R): C 176.213 176.213 176.060 0.153 RESID 51 (R): CA 55.879 55.879 55.500 0.379 RESID 51 (R): CB 30.606 30.606 27.200 3.406 RESID 52 (T): N 116.663 116.663 112.854 3.809 RESID 52 (T): HA 4.564 4.564 4.938 -0.374 RESID 52 (T): C 172.814 172.814 173.389 -0.575 RESID 52 (T): CA 59.828 59.828 58.886 0.942 RESID 52 (T): CB 69.498 69.498 70.565 -1.067 RESID 53 (P): HA 4.340 4.340 4.399 -0.059 RESID 53 (P): C 177.518 177.518 176.346 1.172 RESID 53 (P): CA 63.990 63.990 63.076 0.914 RESID 53 (P): CB 31.917 31.917 31.401 0.516 RESID 54 (G): N 108.804 108.804 107.462 1.342 RESID 54 (G): C 174.121 174.121 172.870 1.251 RESID 54 (G): CA 45.369 45.369 44.702 0.667 RESID 55 (Y): N 119.872 119.872 119.128 0.744 RESID 55 (Y): HA 4.360 4.360 4.795 -0.435 RESID 55 (Y): C 175.550 175.550 173.865 1.685 RESID 55 (Y): CA 58.508 58.508 56.856 1.652 RESID 55 (Y): CB 38.907 38.907 41.733 -2.826 RESID 56 (F): N 121.248 121.248 119.746 1.502 RESID 56 (F): HA 4.429 4.429 4.848 -0.419 RESID 56 (F): C 175.354 175.354 176.590 -1.236 RESID 56 (F): CA 58.138 58.138 56.964 1.174 RESID 56 (F): CB 39.513 39.513 40.467 -0.954 RESID 57 (F): N 121.226 121.226 121.106 0.120 RESID 57 (F): HA 4.473 4.473 4.588 -0.115 RESID 57 (F): C 175.182 175.182 175.326 -0.144 RESID 57 (F): CA 57.826 57.826 58.093 -0.267 RESID 57 (F): CB 39.529 39.529 39.657 -0.128 RESID 58 (Q): N 121.160 121.160 117.062 4.098 RESID 58 (Q): HA 4.232 4.232 3.736 0.496 RESID 58 (Q): C 175.287 175.287 174.611 0.676 RESID 58 (Q): CA 55.406 55.406 55.773 -0.367 RESID 58 (Q): CB 29.477 29.477 28.709 0.768 RESID 59 (Q): N 120.923 120.923 123.601 -2.678 RESID 59 (Q): HA 4.286 4.286 4.492 -0.206 RESID 59 (Q): C 175.318 175.318 175.342 -0.024 RESID 59 (Q): CA 55.297 55.297 55.627 -0.330 RESID 59 (Q): CB 29.419 29.419 28.175 1.244 RESID 60 (A): N 126.737 126.737 130.649 -3.912 RESID 60 (A): HA 4.536 4.536 4.891 -0.355 RESID 60 (A): C 175.924 175.924 176.049 -0.125 RESID 60 (A): CA 50.682 50.682 49.213 1.469 RESID 60 (A): CB 18.173 18.173 20.426 -2.253 RESID 61 (P): HA 4.404 4.404 4.243 0.161 RESID 61 (P): C 176.902 176.902 177.112 -0.210 RESID 61 (P): CA 63.549 63.549 65.166 -1.617 RESID 61 (P): CB 31.981 31.981 31.851 0.130 RESID 62 (N): N 116.490 116.490 118.001 -1.511 RESID 62 (N): HA 4.600 4.600 4.841 -0.241 RESID 62 (N): C 174.942 174.942 174.147 0.795 RESID 62 (N): CA 53.299 53.299 52.771 0.528 RESID 62 (N): CB 38.021 38.021 37.975 0.046 RESID 63 (R): N 120.117 120.117 121.589 -1.472 RESID 63 (R): HA 4.361 4.361 4.601 -0.240 RESID 63 (R): C 175.853 175.853 175.606 0.247 RESID 63 (R): CA 55.555 55.555 54.880 0.675 RESID 63 (R): CB 31.085 31.085 32.852 -1.767 RESID 64 (R): N 123.061 123.061 126.361 -3.300 RESID 64 (R): HA 4.300 4.300 4.311 -0.011 RESID 64 (R): C 175.995 175.995 176.653 -0.658 RESID 64 (R): CA 56.003 56.003 56.978 -0.975 RESID 64 (R): CB 30.480 30.480 29.442 1.038 RESID 65 (R): N 123.698 123.698 121.624 2.074 RESID 65 (R): HA 4.576 4.576 4.106 0.470 RESID 65 (R): C 176.085 176.085 178.515 -2.430 RESID 65 (R): CA 55.448 55.448 59.092 -3.644 RESID 65 (R): CB 31.155 31.155 30.315 0.840 RESID 66 (I): N 120.928 120.928 118.474 2.454 RESID 66 (I): HA 4.435 4.435 3.876 0.559 RESID 66 (I): C 175.488 175.488 175.497 -0.009 RESID 66 (I): CA 60.214 60.214 63.131 -2.917 RESID 66 (I): CB 40.154 40.154 38.105 2.049 RESID 67 (S): N 119.534 119.534 111.481 8.053 RESID 67 (S): HA 4.431 4.431 4.187 0.244 RESID 67 (S): C 174.034 174.034 173.593 0.441 RESID 67 (S): CA 58.599 58.599 59.595 -0.996 RESID 67 (S): CB 63.499 63.499 61.843 1.655 RESID 68 (R): N 124.936 124.936 118.392 6.544 RESID 68 (R): HA 4.575 4.575 4.571 0.004 RESID 68 (R): C 175.967 175.967 174.990 0.977 RESID 68 (R): CA 55.454 55.454 54.020 1.434 RESID 68 (R): CB 32.473 32.473 33.266 -0.793 RESID 69 (E): N 136.462 136.462 123.476 12.986 RESID 69 (E): HA 4.505 4.505 4.445 0.060 RESID 69 (E): C 174.852 174.852 175.587 -0.735 RESID 69 (E): CA 56.194 56.194 56.323 -0.129 RESID 69 (E): CB 29.801 29.801 30.247 -0.446 RESID 70 (H): N 120.728 120.728 117.539 3.189 RESID 70 (H): HA 3.736 3.736 4.599 -0.863 RESID 70 (H): C 171.455 171.455 172.865 -1.410 RESID 70 (H): CA 54.574 54.574 54.087 0.487 RESID 70 (H): CB 31.116 31.116 31.432 -0.316 RESID 71 (G): N 108.698 108.698 107.666 1.032 RESID 71 (G): C 174.611 174.611 172.762 1.849 RESID 71 (G): CA 43.064 43.064 43.106 -0.042 RESID 72 (R): N 123.350 123.350 117.896 5.454 RESID 72 (R): HA 4.195 4.195 4.445 -0.250 RESID 72 (R): C 178.495 178.495 175.813 2.682 RESID 72 (R): CA 60.196 60.196 57.360 2.836 RESID 72 (R): CB 30.822 30.822 31.710 -0.888 RESID 73 (T): N 103.467 103.467 107.891 -4.424 RESID 73 (T): HA 4.196 4.196 4.750 -0.554 RESID 73 (T): C 171.300 171.300 172.275 -0.975 RESID 73 (T): CA 59.336 59.336 62.055 -2.719 RESID 73 (T): CB 69.837 69.837 70.373 -0.536 RESID 74 (W): N 112.582 112.582 119.269 -6.687 RESID 74 (W): HA 5.707 5.707 5.533 0.174 RESID 74 (W): C 176.667 176.667 173.959 2.708 RESID 74 (W): CA 54.882 54.882 54.791 0.091 RESID 74 (W): CB 32.860 32.860 32.156 0.704 RESID 75 (T): N 114.629 114.629 118.042 -3.413 RESID 75 (T): HA 4.594 4.594 4.677 -0.083 RESID 75 (T): C 170.237 170.237 172.978 -2.741 RESID 75 (T): CA 61.354 61.354 61.994 -0.640 RESID 75 (T): CB 69.887 69.887 72.591 -2.704 RESID 76 (K): N 130.596 130.596 128.435 2.161 RESID 76 (K): HA 5.722 5.722 5.218 0.504 RESID 76 (K): C 177.934 177.934 175.759 2.175 RESID 76 (K): CA 56.040 56.040 55.571 0.469 RESID 76 (K): CB 35.170 35.170 33.579 1.591 RESID 77 (L): N 128.006 128.006 129.021 -1.015 RESID 77 (L): HA 4.287 4.287 4.514 -0.227 RESID 77 (L): C 174.557 174.557 175.304 -0.747 RESID 77 (L): CA 55.298 55.298 53.710 1.588 RESID 77 (L): CB 46.100 46.100 43.840 2.260 RESID 78 (T): N 123.666 123.666 120.370 3.296 RESID 78 (T): HA 4.435 4.435 4.727 -0.292 RESID 78 (T): C 174.067 174.067 174.315 -0.248 RESID 78 (T): CA 62.500 62.500 61.389 1.111 RESID 78 (T): CB 67.902 67.902 69.663 -1.761 RESID 79 (Y): N 125.290 125.290 125.464 -0.174 RESID 79 (Y): HA 4.952 4.952 4.680 0.272 RESID 79 (Y): C 176.523 176.523 176.411 0.112 RESID 79 (Y): CA 59.379 59.379 57.233 2.146 RESID 79 (Y): CB 39.819 39.819 38.901 0.918 RESID 80 (A): N 121.971 121.971 120.287 1.684 RESID 80 (A): HA 4.060 4.060 4.048 0.012 RESID 80 (A): C 177.255 177.255 176.488 0.767 RESID 80 (A): CA 53.930 53.930 53.189 0.741 RESID 80 (A): CB 19.186 19.186 17.915 1.271 RESID 81 (N): N 112.786 112.786 116.200 -3.414 RESID 81 (N): HA 5.097 5.097 5.077 0.020 RESID 81 (N): C 175.438 175.438 175.035 0.403 RESID 81 (N): CA 51.488 51.488 52.353 -0.865 RESID 81 (N): CB 41.430 41.430 41.868 -0.438 RESID 82 (H): N 123.560 123.560 120.694 2.866 RESID 82 (H): HA 4.287 4.287 4.709 -0.422 RESID 82 (H): C 176.494 176.494 176.434 0.060 RESID 82 (H): CA 59.091 59.091 58.249 0.842 RESID 82 (H): CB 28.563 28.563 29.837 -1.274 RESID 83 (S): N 114.623 114.623 116.430 -1.807 RESID 83 (S): HA 4.095 4.095 4.184 -0.089 RESID 83 (S): C 177.619 177.619 176.474 1.145 RESID 83 (S): CA 61.637 61.637 60.895 0.743 RESID 83 (S): CB 61.644 61.644 62.434 -0.790 RESID 84 (S): N 120.863 120.863 115.175 5.688 RESID 84 (S): HA 3.935 3.935 4.423 -0.488 RESID 84 (S): C 173.466 173.466 176.036 -2.570 RESID 84 (S): CA 62.250 62.250 59.878 2.372 RESID 84 (S): CB 62.700 62.700 62.846 -0.146 RESID 85 (Y): N 122.263 122.263 124.814 -2.551 RESID 85 (Y): HA 3.769 3.769 4.243 -0.474 RESID 85 (Y): C 175.010 175.010 176.938 -1.928 RESID 85 (Y): CA 60.673 60.673 61.893 -1.220 RESID 85 (Y): CB 37.625 37.625 38.597 -0.973 RESID 86 (L): N 117.366 117.366 117.324 0.042 RESID 86 (L): HA 3.537 3.537 4.031 -0.494 RESID 86 (L): C 179.942 179.942 179.507 0.435 RESID 86 (L): CA 57.269 57.269 58.137 -0.868 RESID 86 (L): CB 41.694 41.694 41.562 0.132 RESID 87 (R): N 118.578 118.578 120.133 -1.555 RESID 87 (R): HA 3.848 3.848 4.020 -0.172 RESID 87 (R): C 178.784 178.784 178.288 0.496 RESID 87 (R): CA 57.441 57.441 59.064 -1.623 RESID 87 (R): CB 28.941 28.941 30.126 -1.185 RESID 88 (A): N 123.868 123.868 121.147 2.721 RESID 88 (A): HA 3.543 3.543 4.136 -0.593 RESID 88 (A): C 179.517 179.517 179.337 0.180 RESID 88 (A): CA 55.414 55.414 54.026 1.388 RESID 88 (A): CB 18.142 18.142 18.162 -0.020 RESID 89 (L): N 114.573 114.573 117.203 -2.630 RESID 89 (L): HA 3.924 3.924 4.227 -0.303 RESID 89 (L): C 180.088 180.088 176.699 3.389 RESID 89 (L): CA 57.417 57.417 54.376 3.041 RESID 89 (L): CB 41.886 41.886 41.263 0.623 RESID 90 (R): N 116.735 116.735 120.671 -3.936 RESID 90 (R): HA 4.132 4.132 4.104 0.028 RESID 90 (R): C 177.429 177.429 175.848 1.581 RESID 90 (R): CA 57.799 57.799 57.181 0.618 RESID 90 (R): CB 29.834 29.834 30.613 -0.778 RESID 91 (E): N 115.787 115.787 118.915 -3.128 RESID 91 (E): HA 4.147 4.147 4.855 -0.708 RESID 91 (E): C 176.303 176.303 175.488 0.815 RESID 91 (E): CA 55.336 55.336 55.727 -0.391 RESID 91 (E): CB 29.705 29.705 29.705 -0.000 RESID 92 (H): N 118.997 118.997 121.164 -2.167 RESID 92 (H): HA 4.271 4.271 4.782 -0.511 RESID 92 (H): C 176.823 176.823 176.503 0.320 RESID 92 (H): CA 59.453 59.453 56.943 2.510 RESID 92 (H): CB 30.812 30.812 30.412 0.400 RESID 93 (G): N 116.944 116.944 109.157 7.787 RESID 93 (G): C 174.512 174.512 174.107 0.405 RESID 93 (G): CA 44.976 44.976 44.861 0.115 RESID 94 (T): N 117.838 117.838 118.243 -0.405 RESID 94 (T): HA 4.059 4.059 4.479 -0.420 RESID 94 (T): C 172.656 172.656 172.882 -0.226 RESID 94 (T): CA 63.330 63.330 61.981 1.349 RESID 94 (T): CB 69.936 69.936 70.839 -0.903 RESID 95 (I): N 124.155 124.155 126.879 -2.724 RESID 95 (I): HA 4.388 4.388 4.697 -0.309 RESID 95 (I): C 175.534 175.534 174.727 0.807 RESID 95 (I): CA 59.777 59.777 60.465 -0.688 RESID 95 (I): CB 35.990 35.990 39.952 -3.962 RESID 96 (Y): N 130.370 130.370 128.508 1.862 RESID 96 (Y): HA 4.563 4.563 4.782 -0.219 RESID 96 (Y): C 174.539 174.539 175.773 -1.234 RESID 96 (Y): CA 57.456 57.456 57.674 -0.218 RESID 96 (Y): CB 41.727 41.727 41.177 0.550 RESID 97 (C): N 123.936 123.936 127.481 -3.545 RESID 97 (C): HA 3.658 3.658 4.043 -0.385 RESID 97 (C): C 175.798 175.798 175.423 0.375 RESID 97 (C): CA 60.821 60.821 60.149 0.672 RESID 97 (C): CB 25.479 25.479 26.430 -0.951 RESID 98 (G): N 103.268 103.268 105.928 -2.660 RESID 98 (G): C 173.270 173.270 173.034 0.236 RESID 98 (G): CA 45.312 45.312 44.885 0.427 RESID 99 (A): N 123.511 123.511 122.706 0.805 RESID 99 (A): HA 4.695 4.695 4.685 0.010 RESID 99 (A): C 175.215 175.215 175.599 -0.384 RESID 99 (A): CA 50.778 50.778 50.875 -0.097 RESID 99 (A): CB 21.755 21.755 21.613 0.142 RESID 100 (A): N 124.957 124.957 126.476 -1.519 RESID 100 (A): HA 4.633 4.633 4.883 -0.250 RESID 100 (A): C 177.477 177.477 177.229 0.248 RESID 100 (A): CA 51.523 51.523 51.401 0.122 RESID 100 (A): CB 18.169 18.169 19.468 -1.299 RESID 101 (I): N 121.598 121.598 123.043 -1.445 RESID 101 (I): HA 4.455 4.455 4.192 0.263 RESID 101 (I): C 175.956 175.956 175.530 0.426 RESID 101 (I): CA 59.964 59.964 61.180 -1.216 RESID 101 (I): CB 39.835 39.835 38.657 1.178 RESID 102 (G): N 113.717 113.717 114.729 -1.012 RESID 102 (G): C 172.857 172.857 171.531 1.326 RESID 102 (G): CA 42.444 42.444 43.467 -1.022 RESID 103 (C): HA 5.534 5.534 5.691 -0.157 RESID 103 (C): C 172.624 172.624 173.797 -1.173 RESID 103 (C): CA 58.703 58.703 56.309 2.394 RESID 103 (C): CB 27.343 27.343 29.716 -2.373 RESID 104 (V): N 118.519 118.519 122.237 -3.718 RESID 104 (V): HA 4.905 4.905 4.762 0.143 RESID 104 (V): C 172.705 172.705 173.194 -0.489 RESID 104 (V): CA 57.413 57.413 58.297 -0.884 RESID 104 (V): CB 33.103 33.103 33.834 -0.731 RESID 105 (P): HA 4.615 4.615 4.485 0.130 RESID 105 (P): C 176.557 176.557 176.086 0.471 RESID 105 (P): CA 63.554 63.554 63.119 0.435 RESID 105 (P): CB 32.666 32.666 32.163 0.503 RESID 106 (Y): N 121.923 121.923 125.249 -3.326 RESID 106 (Y): HA 3.830 3.830 4.210 -0.380 RESID 106 (Y): C 174.643 174.643 174.676 -0.033 RESID 106 (Y): CA 61.018 61.018 59.344 1.674 RESID 106 (Y): CB 39.387 39.387 37.614 1.773 RESID 107 (K): N 124.087 124.087 127.156 -3.069 RESID 107 (K): HA 4.181 4.181 4.385 -0.204 RESID 107 (K): C 176.443 176.443 176.622 -0.179 RESID 107 (K): CA 54.777 54.777 54.545 0.232 RESID 107 (K): CB 35.925 35.925 33.621 2.304 RESID 108 (H): N 124.171 124.171 123.569 0.602 RESID 108 (H): HA 3.960 3.960 4.051 -0.091 RESID 108 (H): C 176.998 176.998 177.440 -0.442 RESID 108 (H): CA 59.599 59.599 60.100 -0.501 RESID 108 (H): CB 28.548 28.548 30.088 -1.540 RESID 109 (E): N 118.941 118.941 120.058 -1.117 RESID 109 (E): HA 3.913 3.913 4.077 -0.164 RESID 109 (E): C 177.738 177.738 179.004 -1.266 RESID 109 (E): CA 59.337 59.337 58.658 0.679 RESID 109 (E): CB 28.719 28.719 29.293 -0.574 RESID 110 (L): N 118.555 118.555 119.726 -1.171 RESID 110 (L): HA 4.001 4.001 4.178 -0.177 RESID 110 (L): C 177.872 177.872 177.975 -0.103 RESID 110 (L): CA 56.373 56.373 57.358 -0.985 RESID 110 (L): CB 41.955 41.955 41.503 0.452 RESID 111 (I): N 117.129 117.129 118.028 -0.899 RESID 111 (I): HA 2.970 2.970 3.351 -0.381 RESID 111 (I): C 178.773 178.773 178.457 0.316 RESID 111 (I): CA 62.738 62.738 63.846 -1.108 RESID 111 (I): CB 35.418 35.418 36.154 -0.736 RESID 112 (S): N 116.165 116.165 116.836 -0.671 RESID 112 (S): HA 4.000 4.000 4.166 -0.166 RESID 112 (S): C 176.313 176.313 177.068 -0.755 RESID 112 (S): CA 61.433 61.433 61.679 -0.246 RESID 112 (S): CB 62.188 62.188 62.731 -0.543 RESID 113 (E): N 120.732 120.732 122.563 -1.831 RESID 113 (E): HA 3.986 3.986 3.849 0.137 RESID 113 (E): C 178.799 178.799 179.105 -0.306 RESID 113 (E): CA 58.521 58.521 59.207 -0.686 RESID 113 (E): CB 29.382 29.382 29.363 0.019 RESID 114 (L): N 119.452 119.452 118.889 0.563 RESID 114 (L): HA 3.723 3.723 3.685 0.038 RESID 114 (L): C 179.184 179.184 179.055 0.129 RESID 114 (L): CA 56.684 56.684 57.260 -0.576 RESID 114 (L): CB 39.987 39.987 41.254 -1.267 RESID 115 (S): N 112.708 112.708 113.072 -0.364 RESID 115 (S): HA 4.615 4.615 4.211 0.404 RESID 115 (S): C 174.994 174.994 176.084 -1.090 RESID 115 (S): CA 59.706 59.706 60.843 -1.137 RESID 115 (S): CB 63.512 63.512 63.163 0.349 RESID 116 (R): N 121.600 121.600 122.256 -0.656 RESID 116 (R): HA 4.241 4.241 4.129 0.112 RESID 116 (R): C 176.893 176.893 175.962 0.931 RESID 116 (R): CA 57.022 57.022 57.068 -0.046 RESID 116 (R): CB 30.163 30.163 30.946 -0.783 RESID 117 (E): N 120.450 120.450 118.637 1.813 RESID 117 (E): HA 4.240 4.240 3.958 0.282 RESID 117 (E): C 177.260 177.260 175.153 2.107 RESID 117 (E): CA 57.042 57.042 56.956 0.086 RESID 117 (E): CB 29.763 29.763 29.084 0.679 RESID 118 (G): N 108.905 108.905 113.297 -4.392 RESID 118 (G): C 174.225 174.225 173.511 0.714 RESID 118 (G): CA 45.383 45.383 44.529 0.854 RESID 119 (H): N 117.625 117.625 120.746 -3.121 RESID 119 (H): HA 4.659 4.659 4.840 -0.181 RESID 119 (H): C 174.439 174.439 175.742 -1.303 RESID 119 (H): CA 55.413 55.413 54.603 0.810 RESID 119 (H): CB 28.904 28.904 32.159 -3.255 RESID 120 (H): N 119.015 119.015 118.400 0.615 RESID 120 (H): HA 4.672 4.672 4.485 0.187 RESID 120 (H): C 174.259 174.259 175.086 -0.827 RESID 120 (H): CA 55.321 55.321 58.227 -2.906 RESID 120 (H): CB 29.098 29.098 30.468 -1.370 RESID 121 (H): N 119.872 119.872 114.856 5.016 RESID 121 (H): HA 4.680 4.680 4.796 -0.116 RESID 121 (H): C 174.245 174.245 173.305 0.940 RESID 121 (H): CA 55.389 55.389 55.243 0.146 RESID 121 (H): CB 29.259 29.259 32.503 -3.244 RESID 122 (H): N 120.597 120.597 117.732 2.865 RESID 122 (H): HA 4.687 4.687 4.713 -0.026 RESID 122 (H): C 174.101 174.101 175.435 -1.334 RESID 122 (H): CA 55.386 55.386 55.374 0.012 RESID 122 (H): CB 29.349 29.349 30.365 -1.016 RESID 123 (H): N 120.680 120.680 121.107 -0.427 RESID 123 (H): HA 4.656 4.656 3.968 0.688 RESID 123 (H): C 173.591 173.591 174.952 -1.361 RESID 123 (H): CA 55.563 55.563 58.700 -3.138 RESID 123 (H): CB 29.456 29.456 28.730 0.726 N HA C CA CB H RESID 3 (L): -5.119 0.028 -0.819 0.381 0.255 ----- RESID 4 (G): 2.826 ----- 0.013 -0.092 ----- ----- RESID 5 (S): 0.932 0.227 0.725 -0.761 0.249 ----- RESID 6 (E): 1.169 -0.081 0.595 -0.314 -0.674 ----- RESID 7 (S): 1.378 -0.218 0.415 0.734 -0.917 ----- RESID 8 (E): -2.319 0.083 -0.043 -1.311 0.335 ----- RESID 9 (T): 4.752 -0.001 0.035 0.432 0.796 ----- RESID 10 (G): -0.012 ----- -0.282 0.664 ----- ----- RESID 11 (N): -5.006 -0.649 0.155 -0.430 -0.855 ----- RESID 12 (A): -1.225 1.207 0.646 -0.926 1.581 ----- RESID 13 (V): -2.211 0.250 1.351 -0.226 -0.427 ----- RESID 14 (V): -2.186 0.437 -0.679 -0.086 1.240 ----- RESID 15 (V): 0.344 0.439 1.044 -1.030 0.708 ----- RESID 16 (F): 0.642 0.668 -0.181 1.251 0.137 ----- RESID 17 (G): 0.892 ----- 0.345 -0.327 ----- ----- RESID 18 (Y): -1.527 -0.112 0.326 -2.046 0.024 ----- RESID 19 (R): -2.796 -0.193 1.048 0.519 -3.354 ----- RESID 20 (E): 0.908 -0.135 5.489 1.783 1.026 ----- RESID 21 (A): -5.670 -0.056 1.181 2.183 -1.153 ----- RESID 22 (I): -9.228 0.711 0.100 -0.739 2.337 ----- RESID 23 (T): -0.854 -0.575 -1.184 0.889 1.132 ----- RESID 24 (K): -1.190 -0.470 -0.577 2.022 -0.087 ----- RESID 25 (Q): -0.826 -0.068 0.242 0.827 -0.507 ----- RESID 26 (I): 1.195 0.393 0.498 -1.362 -2.261 ----- RESID 27 (L): -2.080 -0.162 0.477 0.858 -0.301 ----- RESID 28 (A): -2.296 -0.168 0.889 0.041 -0.013 ----- RESID 29 (Y): 1.963 -0.445 1.177 0.026 -1.720 ----- RESID 30 (F): -2.836 -0.815 3.228 2.188 -1.056 ----- RESID 31 (A): 3.151 -0.037 -0.089 -0.595 -0.937 ----- RESID 32 (Q): -1.936 -0.040 0.721 -0.070 0.578 ----- RESID 33 (F): -1.812 0.078 0.680 -2.400 -3.553 ----- RESID 34 (G): 2.080 ----- -1.297 -0.552 ----- ----- RESID 35 (E): -1.866 -0.412 0.774 1.730 -0.961 ----- RESID 36 (I): ----- 0.389 1.948 -0.630 2.385 ----- RESID 37 (L): 3.041 0.132 1.447 1.917 0.300 ----- RESID 38 (E): 1.542 -0.167 -1.536 1.838 -0.203 ----- RESID 39 (D): -1.163 0.015 0.853 -1.646 -0.893 ----- RESID 40 (L): 7.853 0.355 2.077 -0.076 1.183 ----- RESID 41 (E): -0.888 -0.570 2.222 1.841 -2.597 ----- RESID 42 (S): 1.457 -0.829 1.268 2.312 -0.878 ----- RESID 43 (E): -4.926 -0.051 -0.588 0.331 0.805 ----- RESID 44 (L): -2.701 0.031 0.946 -0.115 -0.056 ----- RESID 45 (G): 3.403 ----- 0.645 0.897 ----- ----- RESID 46 (D): 2.786 -0.119 0.537 -0.659 -0.441 ----- RESID 47 (T): 1.625 -0.427 0.640 -0.761 -0.101 ----- RESID 48 (E): -1.256 -0.181 1.350 0.937 1.652 ----- RESID 49 (T): 1.867 -0.181 -0.515 0.125 0.294 ----- RESID 50 (M): 0.119 -0.360 0.659 1.946 1.903 ----- RESID 51 (R): -2.914 0.106 0.153 0.379 3.406 ----- RESID 52 (T): 3.809 -0.374 -0.575 0.942 -1.067 ----- RESID 53 (P): ----- -0.059 1.172 0.914 0.516 ----- RESID 54 (G): 1.342 ----- 1.251 0.667 ----- ----- RESID 55 (Y): 0.744 -0.435 1.685 1.652 -2.826 ----- RESID 56 (F): 1.502 -0.419 -1.236 1.174 -0.954 ----- RESID 57 (F): 0.120 -0.115 -0.144 -0.267 -0.128 ----- RESID 58 (Q): 4.098 0.496 0.676 -0.367 0.768 ----- RESID 59 (Q): -2.678 -0.206 -0.024 -0.330 1.244 ----- RESID 60 (A): -3.912 -0.355 -0.125 1.469 -2.253 ----- RESID 61 (P): ----- 0.161 -0.210 -1.617 0.130 ----- RESID 62 (N): -1.511 -0.241 0.795 0.528 0.046 ----- RESID 63 (R): -1.472 -0.240 0.247 0.675 -1.767 ----- RESID 64 (R): -3.300 -0.011 -0.658 -0.975 1.038 ----- RESID 65 (R): 2.074 0.470 -2.430 -3.644 0.840 ----- RESID 66 (I): 2.454 0.559 -0.009 -2.917 2.049 ----- RESID 67 (S): 8.053 0.244 0.441 -0.996 1.655 ----- RESID 68 (R): 6.544 0.004 0.977 1.434 -0.793 ----- RESID 69 (E): 12.986 0.060 -0.735 -0.129 -0.446 ----- RESID 70 (H): 3.189 -0.863 -1.410 0.487 -0.316 ----- RESID 71 (G): 1.032 ----- 1.849 -0.042 ----- ----- RESID 72 (R): 5.454 -0.250 2.682 2.836 -0.888 ----- RESID 73 (T): -4.424 -0.554 -0.975 -2.719 -0.536 ----- RESID 74 (W): -6.687 0.174 2.708 0.091 0.704 ----- RESID 75 (T): -3.413 -0.083 -2.741 -0.640 -2.704 ----- RESID 76 (K): 2.161 0.504 2.175 0.469 1.591 ----- RESID 77 (L): -1.015 -0.227 -0.747 1.588 2.260 ----- RESID 78 (T): 3.296 -0.292 -0.248 1.111 -1.761 ----- RESID 79 (Y): -0.174 0.272 0.112 2.146 0.918 ----- RESID 80 (A): 1.684 0.012 0.767 0.741 1.271 ----- RESID 81 (N): -3.414 0.020 0.403 -0.865 -0.438 ----- RESID 82 (H): 2.866 -0.422 0.060 0.842 -1.274 ----- RESID 83 (S): -1.807 -0.089 1.145 0.743 -0.790 ----- RESID 84 (S): 5.688 -0.488 -2.570 2.372 -0.146 ----- RESID 85 (Y): -2.551 -0.474 -1.928 -1.220 -0.973 ----- RESID 86 (L): 0.042 -0.494 0.435 -0.868 0.132 ----- RESID 87 (R): -1.555 -0.172 0.496 -1.623 -1.185 ----- RESID 88 (A): 2.721 -0.593 0.180 1.388 -0.020 ----- RESID 89 (L): -2.630 -0.303 3.389 3.041 0.623 ----- RESID 90 (R): -3.936 0.028 1.581 0.618 -0.778 ----- RESID 91 (E): -3.128 -0.708 0.815 -0.391 -0.000 ----- RESID 92 (H): -2.167 -0.511 0.320 2.510 0.400 ----- RESID 93 (G): 7.787 ----- 0.405 0.115 ----- ----- RESID 94 (T): -0.405 -0.420 -0.226 1.349 -0.903 ----- RESID 95 (I): -2.724 -0.309 0.807 -0.688 -3.962 ----- RESID 96 (Y): 1.862 -0.219 -1.234 -0.218 0.550 ----- RESID 97 (C): -3.545 -0.385 0.375 0.672 -0.951 ----- RESID 98 (G): -2.660 ----- 0.236 0.427 ----- ----- RESID 99 (A): 0.805 0.010 -0.384 -0.097 0.142 ----- RESID 100 (A): -1.519 -0.250 0.248 0.122 -1.299 ----- RESID 101 (I): -1.445 0.263 0.426 -1.216 1.178 ----- RESID 102 (G): -1.012 ----- 1.326 -1.022 ----- ----- RESID 103 (C): ----- -0.157 -1.173 2.394 -2.373 ----- RESID 104 (V): -3.718 0.143 -0.489 -0.884 -0.731 ----- RESID 105 (P): ----- 0.130 0.471 0.435 0.503 ----- RESID 106 (Y): -3.326 -0.380 -0.033 1.674 1.773 ----- RESID 107 (K): -3.069 -0.204 -0.179 0.232 2.304 ----- RESID 108 (H): 0.602 -0.091 -0.442 -0.501 -1.540 ----- RESID 109 (E): -1.117 -0.164 -1.266 0.679 -0.574 ----- RESID 110 (L): -1.171 -0.177 -0.103 -0.985 0.452 ----- RESID 111 (I): -0.899 -0.381 0.316 -1.108 -0.736 ----- RESID 112 (S): -0.671 -0.166 -0.755 -0.246 -0.543 ----- RESID 113 (E): -1.831 0.137 -0.306 -0.686 0.019 ----- RESID 114 (L): 0.563 0.038 0.129 -0.576 -1.267 ----- RESID 115 (S): -0.364 0.404 -1.090 -1.137 0.349 ----- RESID 116 (R): -0.656 0.112 0.931 -0.046 -0.783 ----- RESID 117 (E): 1.813 0.282 2.107 0.086 0.679 ----- RESID 118 (G): -4.392 ----- 0.714 0.854 ----- ----- RESID 119 (H): -3.121 -0.181 -1.303 0.810 -3.255 ----- RESID 120 (H): 0.615 0.187 -0.827 -2.906 -1.370 ----- RESID 121 (H): 5.016 -0.116 0.940 0.146 -3.244 ----- RESID 122 (H): 2.865 -0.026 -1.334 0.012 -1.016 ----- RESID 123 (H): -0.427 0.688 -1.361 -3.138 0.726 ----- DATA CS_STAT_INFO N RMS: 3.268 ppm Count: 116 Average Difference: 0.129 +/- 3.280 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 122 Average Difference: 0.049 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.263 ppm Count: 122 Average Difference: -0.264 +/- 1.240 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 122 Average Difference: -0.130 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 111 Average Difference: 0.211 +/- 1.372 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.659 -0.492 RESID 2 (S): C 170.960 170.960 174.809 -3.849 RESID 2 (S): CA 57.139 57.139 59.139 -2.000 RESID 2 (S): CB 63.027 63.027 63.887 -0.860 RESID 3 (L): N 123.102 123.102 123.351 -0.249 RESID 3 (L): HA 4.415 4.415 4.522 -0.107 RESID 3 (L): C 177.886 177.886 176.368 1.518 RESID 3 (L): CA 55.625 55.625 54.426 1.199 RESID 3 (L): CB 42.334 42.334 43.247 -0.913 RESID 4 (G): N 110.546 110.546 109.651 0.895 RESID 4 (G): C 174.473 174.473 174.955 -0.482 RESID 4 (G): CA 45.270 45.270 44.679 0.591 RESID 5 (S): N 115.839 115.839 118.620 -2.781 RESID 5 (S): HA 4.472 4.472 4.207 0.265 RESID 5 (S): C 175.085 175.085 174.496 0.589 RESID 5 (S): CA 58.419 58.419 59.136 -0.717 RESID 5 (S): CB 63.648 63.648 63.401 0.247 RESID 6 (E): N 122.855 122.855 121.004 1.851 RESID 6 (E): HA 4.340 4.340 4.234 0.106 RESID 6 (E): C 176.767 176.767 175.730 1.037 RESID 6 (E): CA 57.020 57.020 56.704 0.316 RESID 6 (E): CB 29.785 29.785 28.616 1.169 RESID 7 (S): N 116.046 116.046 115.540 0.506 RESID 7 (S): HA 4.444 4.444 4.391 0.053 RESID 7 (S): C 174.946 174.946 175.697 -0.751 RESID 7 (S): CA 58.587 58.587 58.393 0.194 RESID 7 (S): CB 63.645 63.645 64.238 -0.593 RESID 8 (E): N 122.758 122.758 118.504 4.254 RESID 8 (E): HA 4.372 4.372 4.072 0.300 RESID 8 (E): C 176.929 176.929 176.612 0.317 RESID 8 (E): CA 56.902 56.902 57.776 -0.874 RESID 8 (E): CB 29.837 29.837 29.207 0.630 RESID 9 (T): N 113.221 113.221 113.924 -0.703 RESID 9 (T): HA 4.295 4.295 4.280 0.015 RESID 9 (T): C 175.371 175.371 175.296 0.075 RESID 9 (T): CA 62.279 62.279 64.355 -2.076 RESID 9 (T): CB 69.828 69.828 69.532 0.296 RESID 10 (G): N 110.774 110.774 109.102 1.672 RESID 10 (G): C 173.283 173.283 172.803 0.480 RESID 10 (G): CA 45.731 45.731 45.020 0.711 RESID 11 (N): N 116.215 116.215 118.344 -2.129 RESID 11 (N): HA 4.267 4.267 4.551 -0.284 RESID 11 (N): C 174.352 174.352 174.036 0.316 RESID 11 (N): CA 52.467 52.467 51.933 0.534 RESID 11 (N): CB 39.483 39.483 38.399 1.084 RESID 12 (A): N 121.979 121.979 121.766 0.213 RESID 12 (A): HA 5.985 5.985 5.471 0.514 RESID 12 (A): C 177.325 177.325 176.084 1.241 RESID 12 (A): CA 50.537 50.537 50.691 -0.154 RESID 12 (A): CB 21.830 21.830 21.222 0.608 RESID 13 (V): N 116.191 116.191 118.346 -2.155 RESID 13 (V): HA 5.326 5.326 4.892 0.434 RESID 13 (V): C 175.275 175.275 174.484 0.791 RESID 13 (V): CA 58.762 58.762 59.907 -1.145 RESID 13 (V): CB 35.161 35.161 34.940 0.221 RESID 14 (V): N 119.334 119.334 122.626 -3.292 RESID 14 (V): HA 5.238 5.238 4.486 0.752 RESID 14 (V): C 174.716 174.716 174.931 -0.215 RESID 14 (V): CA 61.296 61.296 61.572 -0.276 RESID 14 (V): CB 34.380 34.380 32.738 1.642 RESID 15 (V): N 127.812 127.812 128.200 -0.388 RESID 15 (V): HA 5.308 5.308 5.328 -0.020 RESID 15 (V): C 176.256 176.256 175.234 1.022 RESID 15 (V): CA 60.155 60.155 60.809 -0.654 RESID 15 (V): CB 33.301 33.301 33.730 -0.429 RESID 16 (F): N 122.243 122.243 120.385 1.858 RESID 16 (F): HA 5.919 5.919 5.281 0.638 RESID 16 (F): C 174.623 174.623 175.105 -0.482 RESID 16 (F): CA 56.135 56.135 55.091 1.044 RESID 16 (F): CB 42.093 42.093 42.176 -0.083 RESID 17 (G): N 106.894 106.894 106.743 0.151 RESID 17 (G): C 174.023 174.023 172.911 1.112 RESID 17 (G): CA 44.961 44.961 45.415 -0.454 RESID 18 (Y): N 115.205 115.205 116.282 -1.077 RESID 18 (Y): HA 4.866 4.866 5.056 -0.190 RESID 18 (Y): C 173.847 173.847 172.969 0.878 RESID 18 (Y): CA 53.165 53.165 55.662 -2.497 RESID 18 (Y): CB 39.831 39.831 39.907 -0.076 RESID 19 (R): N 116.814 116.814 118.304 -1.490 RESID 19 (R): HA 4.455 4.455 4.714 -0.259 RESID 19 (R): C 177.198 177.198 175.558 1.640 RESID 19 (R): CA 54.928 54.928 54.116 0.812 RESID 19 (R): CB 30.721 30.721 33.477 -2.756 RESID 20 (E): N 125.261 125.261 122.445 2.816 RESID 20 (E): HA 4.057 4.057 4.180 -0.123 RESID 20 (E): C 180.643 180.643 175.349 5.294 RESID 20 (E): CA 59.529 59.529 57.386 2.143 RESID 20 (E): CB 29.863 29.863 28.417 1.446 RESID 21 (A): N 119.760 119.760 126.509 -6.749 RESID 21 (A): HA 4.354 4.354 4.280 0.074 RESID 21 (A): C 179.291 179.291 176.989 2.302 RESID 21 (A): CA 54.680 54.680 52.987 1.692 RESID 21 (A): CB 19.410 19.410 20.304 -0.894 RESID 22 (I): N 109.751 109.751 117.461 -7.710 RESID 22 (I): HA 5.175 5.175 4.450 0.725 RESID 22 (I): C 175.636 175.636 176.106 -0.470 RESID 22 (I): CA 60.231 60.231 61.215 -0.985 RESID 22 (I): CB 38.445 38.445 37.389 1.056 RESID 23 (T): N 118.763 118.763 119.132 -0.369 RESID 23 (T): HA 3.375 3.375 3.887 -0.512 RESID 23 (T): C 175.159 175.159 176.299 -1.140 RESID 23 (T): CA 68.267 68.267 67.565 0.702 RESID 23 (T): CB 69.564 69.564 68.284 1.280 RESID 24 (K): N 118.723 118.723 119.984 -1.261 RESID 24 (K): HA 3.663 3.663 4.089 -0.426 RESID 24 (K): C 178.421 178.421 179.451 -1.030 RESID 24 (K): CA 61.054 61.054 59.639 1.415 RESID 24 (K): CB 31.781 31.781 31.736 0.045 RESID 25 (Q): N 118.276 118.276 118.670 -0.394 RESID 25 (Q): HA 4.043 4.043 4.154 -0.111 RESID 25 (Q): C 179.248 179.248 179.013 0.235 RESID 25 (Q): CA 59.680 59.680 58.843 0.837 RESID 25 (Q): CB 28.245 28.245 28.797 -0.552 RESID 26 (I): N 122.000 122.000 121.245 0.755 RESID 26 (I): HA 3.769 3.769 3.567 0.202 RESID 26 (I): C 177.797 177.797 177.467 0.330 RESID 26 (I): CA 62.178 62.178 63.807 -1.629 RESID 26 (I): CB 35.591 35.591 38.047 -2.456 RESID 27 (L): N 119.685 119.685 122.008 -2.323 RESID 27 (L): HA 3.918 3.918 4.079 -0.161 RESID 27 (L): C 178.173 178.173 178.333 -0.160 RESID 27 (L): CA 58.307 58.307 58.063 0.244 RESID 27 (L): CB 41.087 41.087 41.208 -0.121 RESID 28 (A): N 118.927 118.927 119.578 -0.651 RESID 28 (A): HA 3.862 3.862 4.010 -0.148 RESID 28 (A): C 179.693 179.693 178.276 1.417 RESID 28 (A): CA 54.902 54.902 54.785 0.117 RESID 28 (A): CB 18.116 18.116 18.393 -0.277 RESID 29 (Y): N 119.687 119.687 117.643 2.044 RESID 29 (Y): HA 3.922 3.922 4.293 -0.371 RESID 29 (Y): C 178.234 178.234 177.330 0.904 RESID 29 (Y): CA 61.136 61.136 60.787 0.349 RESID 29 (Y): CB 38.376 38.376 39.658 -1.282 RESID 30 (F): N 115.353 115.353 118.051 -2.698 RESID 30 (F): HA 3.929 3.929 4.544 -0.615 RESID 30 (F): C 180.031 180.031 176.975 3.056 RESID 30 (F): CA 61.815 61.815 59.950 1.865 RESID 30 (F): CB 37.951 37.951 38.763 -0.812 RESID 31 (A): N 125.929 125.929 123.528 2.401 RESID 31 (A): HA 4.462 4.462 4.441 0.021 RESID 31 (A): C 178.235 178.235 178.809 -0.574 RESID 31 (A): CA 53.794 53.794 54.677 -0.883 RESID 31 (A): CB 17.482 17.482 18.149 -0.667 RESID 32 (Q): N 113.541 113.541 115.902 -2.361 RESID 32 (Q): HA 3.956 3.956 3.853 0.103 RESID 32 (Q): C 177.465 177.465 176.912 0.553 RESID 32 (Q): CA 56.959 56.959 57.792 -0.833 RESID 32 (Q): CB 29.085 29.085 28.122 0.963 RESID 33 (F): N 114.638 114.638 114.482 0.156 RESID 33 (F): HA 4.650 4.650 4.464 0.186 RESID 33 (F): C 175.848 175.848 175.821 0.027 RESID 33 (F): CA 57.066 57.066 59.201 -2.135 RESID 33 (F): CB 37.930 37.930 41.209 -3.279 RESID 34 (G): N 106.452 106.452 104.912 1.540 RESID 34 (G): C 170.428 170.428 172.139 -1.711 RESID 34 (G): CA 44.564 44.564 45.731 -1.167 RESID 35 (E): N 118.228 118.228 118.797 -0.569 RESID 35 (E): HA 4.166 4.166 4.689 -0.523 RESID 35 (E): C 175.939 175.939 176.212 -0.273 RESID 35 (E): CA 57.385 57.385 54.836 2.549 RESID 35 (E): CB 30.115 30.115 31.733 -1.618 RESID 36 (I): HA 4.564 4.564 4.228 0.336 RESID 36 (I): C 176.530 176.530 175.402 1.128 RESID 36 (I): CA 59.847 59.847 61.424 -1.577 RESID 36 (I): CB 41.594 41.594 38.181 3.413 RESID 37 (L): N 125.464 125.464 114.747 10.717 RESID 37 (L): HA 4.089 4.089 4.650 -0.561 RESID 37 (L): C 178.470 178.470 176.268 2.202 RESID 37 (L): CA 57.114 57.114 52.781 4.333 RESID 37 (L): CB 42.176 42.176 43.498 -1.322 RESID 38 (E): N 120.405 120.405 119.777 0.628 RESID 38 (E): HA 4.179 4.179 4.274 -0.095 RESID 38 (E): C 175.620 175.620 176.057 -0.437 RESID 38 (E): CA 58.630 58.630 56.286 2.344 RESID 38 (E): CB 29.551 29.551 30.685 -1.134 RESID 39 (D): N 117.746 117.746 116.805 0.941 RESID 39 (D): HA 4.502 4.502 4.391 0.111 RESID 39 (D): C 176.811 176.811 176.304 0.507 RESID 39 (D): CA 53.870 53.870 55.109 -1.239 RESID 39 (D): CB 40.381 40.381 39.779 0.602 RESID 40 (L): N 127.180 127.180 121.162 6.018 RESID 40 (L): HA 4.310 4.310 4.206 0.104 RESID 40 (L): C 177.950 177.950 177.791 0.159 RESID 40 (L): CA 55.104 55.104 56.547 -1.443 RESID 40 (L): CB 41.706 41.706 42.617 -0.911 RESID 41 (E): N 120.599 120.599 117.056 3.543 RESID 41 (E): HA 3.930 3.930 3.878 0.052 RESID 41 (E): C 178.353 178.353 177.004 1.349 RESID 41 (E): CA 59.238 59.238 58.602 0.636 RESID 41 (E): CB 29.391 29.391 28.282 1.109 RESID 42 (S): N 114.356 114.356 118.443 -4.087 RESID 42 (S): HA 4.209 4.209 4.597 -0.388 RESID 42 (S): C 175.221 175.221 174.287 0.934 RESID 42 (S): CA 60.331 60.331 58.156 2.175 RESID 42 (S): CB 62.849 62.849 62.892 -0.043 RESID 43 (E): N 119.711 119.711 125.426 -5.715 RESID 43 (E): HA 4.286 4.286 4.092 0.194 RESID 43 (E): C 176.893 176.893 177.353 -0.460 RESID 43 (E): CA 57.593 57.593 58.705 -1.112 RESID 43 (E): CB 30.441 30.441 30.117 0.324 RESID 44 (L): N 117.788 117.788 112.129 5.659 RESID 44 (L): HA 4.354 4.354 4.632 -0.278 RESID 44 (L): C 177.944 177.944 177.153 0.791 RESID 44 (L): CA 54.941 54.941 55.204 -0.263 RESID 44 (L): CB 42.375 42.375 43.457 -1.082 RESID 45 (G): N 108.349 108.349 109.098 -0.749 RESID 45 (G): C 173.791 173.791 174.249 -0.458 RESID 45 (G): CA 45.637 45.637 46.151 -0.514 RESID 46 (D): N 119.869 119.869 120.637 -0.768 RESID 46 (D): HA 4.689 4.689 4.589 0.100 RESID 46 (D): C 176.628 176.628 176.569 0.059 RESID 46 (D): CA 54.021 54.021 54.977 -0.957 RESID 46 (D): CB 41.096 41.096 41.416 -0.320 RESID 47 (T): N 113.962 113.962 113.497 0.465 RESID 47 (T): HA 4.258 4.258 4.320 -0.062 RESID 47 (T): C 175.277 175.277 175.342 -0.065 RESID 47 (T): CA 62.715 62.715 60.960 1.755 RESID 47 (T): CB 69.504 69.504 67.863 1.641 RESID 48 (E): N 121.748 121.748 121.021 0.727 RESID 48 (E): HA 4.235 4.235 4.036 0.199 RESID 48 (E): C 177.221 177.221 177.367 -0.146 RESID 48 (E): CA 57.505 57.505 58.594 -1.089 RESID 48 (E): CB 29.718 29.718 29.472 0.246 RESID 49 (T): N 113.781 113.781 109.004 4.777 RESID 49 (T): HA 4.160 4.160 4.230 -0.070 RESID 49 (T): C 174.979 174.979 175.169 -0.190 RESID 49 (T): CA 62.989 62.989 63.868 -0.879 RESID 49 (T): CB 69.198 69.198 68.994 0.204 RESID 50 (M): N 121.133 121.133 122.178 -1.045 RESID 50 (M): HA 4.295 4.295 4.659 -0.364 RESID 50 (M): C 175.846 175.846 174.303 1.543 RESID 50 (M): CA 55.981 55.981 55.261 0.720 RESID 50 (M): CB 32.549 32.549 33.458 -0.909 RESID 51 (R): N 120.641 120.641 127.600 -6.959 RESID 51 (R): HA 4.338 4.338 4.777 -0.439 RESID 51 (R): C 176.213 176.213 175.092 1.121 RESID 51 (R): CA 55.879 55.879 54.517 1.362 RESID 51 (R): CB 30.606 30.606 30.189 0.417 RESID 52 (T): N 116.663 116.663 116.389 0.274 RESID 52 (T): HA 4.564 4.564 4.358 0.206 RESID 52 (T): C 172.814 172.814 173.617 -0.803 RESID 52 (T): CA 59.828 59.828 62.404 -2.576 RESID 52 (T): CB 69.498 69.498 68.916 0.582 RESID 53 (P): HA 4.340 4.340 4.366 -0.026 RESID 53 (P): C 177.518 177.518 175.946 1.572 RESID 53 (P): CA 63.990 63.990 63.159 0.831 RESID 53 (P): CB 31.917 31.917 30.059 1.858 RESID 54 (G): N 108.804 108.804 107.640 1.164 RESID 54 (G): C 174.121 174.121 172.959 1.162 RESID 54 (G): CA 45.369 45.369 45.758 -0.389 RESID 55 (Y): N 119.872 119.872 118.507 1.365 RESID 55 (Y): HA 4.360 4.360 4.742 -0.382 RESID 55 (Y): C 175.550 175.550 174.395 1.155 RESID 55 (Y): CA 58.508 58.508 56.321 2.188 RESID 55 (Y): CB 38.907 38.907 41.392 -2.485 RESID 56 (F): N 121.248 121.248 118.128 3.120 RESID 56 (F): HA 4.429 4.429 4.857 -0.428 RESID 56 (F): C 175.354 175.354 176.711 -1.357 RESID 56 (F): CA 58.138 58.138 57.378 0.760 RESID 56 (F): CB 39.513 39.513 40.233 -0.720 RESID 57 (F): N 121.226 121.226 117.560 3.666 RESID 57 (F): HA 4.473 4.473 4.861 -0.388 RESID 57 (F): C 175.182 175.182 175.485 -0.303 RESID 57 (F): CA 57.826 57.826 56.434 1.391 RESID 57 (F): CB 39.529 39.529 38.928 0.601 RESID 58 (Q): N 121.160 121.160 122.360 -1.200 RESID 58 (Q): HA 4.232 4.232 3.858 0.374 RESID 58 (Q): C 175.287 175.287 175.620 -0.333 RESID 58 (Q): CA 55.406 55.406 55.959 -0.553 RESID 58 (Q): CB 29.477 29.477 27.978 1.499 RESID 59 (Q): N 120.923 120.923 126.697 -5.774 RESID 59 (Q): HA 4.286 4.286 4.412 -0.126 RESID 59 (Q): C 175.318 175.318 175.348 -0.030 RESID 59 (Q): CA 55.297 55.297 55.230 0.068 RESID 59 (Q): CB 29.419 29.419 28.261 1.158 RESID 60 (A): N 126.737 126.737 128.907 -2.170 RESID 60 (A): HA 4.536 4.536 4.637 -0.101 RESID 60 (A): C 175.924 175.924 176.360 -0.436 RESID 60 (A): CA 50.682 50.682 49.195 1.487 RESID 60 (A): CB 18.173 18.173 18.884 -0.711 RESID 61 (P): HA 4.404 4.404 4.267 0.137 RESID 61 (P): C 176.902 176.902 176.991 -0.089 RESID 61 (P): CA 63.549 63.549 64.728 -1.179 RESID 61 (P): CB 31.981 31.981 31.983 -0.002 RESID 62 (N): N 116.490 116.490 114.362 2.128 RESID 62 (N): HA 4.600 4.600 4.775 -0.175 RESID 62 (N): C 174.942 174.942 175.172 -0.230 RESID 62 (N): CA 53.299 53.299 53.409 -0.110 RESID 62 (N): CB 38.021 38.021 38.388 -0.367 RESID 63 (R): N 120.117 120.117 119.413 0.704 RESID 63 (R): HA 4.361 4.361 4.639 -0.278 RESID 63 (R): C 175.853 175.853 174.558 1.295 RESID 63 (R): CA 55.555 55.555 54.465 1.089 RESID 63 (R): CB 31.085 31.085 33.033 -1.948 RESID 64 (R): N 123.061 123.061 121.019 2.042 RESID 64 (R): HA 4.300 4.300 4.281 0.019 RESID 64 (R): C 175.995 175.995 177.057 -1.062 RESID 64 (R): CA 56.003 56.003 56.727 -0.724 RESID 64 (R): CB 30.480 30.480 30.499 -0.019 RESID 65 (R): N 123.698 123.698 123.549 0.149 RESID 65 (R): HA 4.576 4.576 4.219 0.357 RESID 65 (R): C 176.085 176.085 177.206 -1.121 RESID 65 (R): CA 55.448 55.448 58.311 -2.863 RESID 65 (R): CB 31.155 31.155 30.465 0.690 RESID 66 (I): N 120.928 120.928 118.127 2.801 RESID 66 (I): HA 4.435 4.435 4.243 0.192 RESID 66 (I): C 175.488 175.488 176.069 -0.581 RESID 66 (I): CA 60.214 60.214 60.227 -0.013 RESID 66 (I): CB 40.154 40.154 39.717 0.437 RESID 67 (S): N 119.534 119.534 119.500 0.034 RESID 67 (S): HA 4.431 4.431 4.201 0.230 RESID 67 (S): C 174.034 174.034 173.943 0.091 RESID 67 (S): CA 58.599 58.599 59.974 -1.375 RESID 67 (S): CB 63.499 63.499 63.437 0.062 RESID 68 (R): N 124.936 124.936 119.762 5.174 RESID 68 (R): HA 4.575 4.575 4.559 0.016 RESID 68 (R): C 175.967 175.967 175.217 0.750 RESID 68 (R): CA 55.454 55.454 54.248 1.206 RESID 68 (R): CB 32.473 32.473 32.390 0.083 RESID 69 (E): N 136.462 136.462 121.235 15.227 RESID 69 (E): HA 4.505 4.505 3.972 0.533 RESID 69 (E): C 174.852 174.852 175.611 -0.759 RESID 69 (E): CA 56.194 56.194 56.048 0.146 RESID 69 (E): CB 29.801 29.801 30.484 -0.683 RESID 70 (H): N 120.728 120.728 118.949 1.779 RESID 70 (H): HA 3.736 3.736 4.553 -0.817 RESID 70 (H): C 171.455 171.455 175.231 -3.776 RESID 70 (H): CA 54.574 54.574 55.303 -0.729 RESID 70 (H): CB 31.116 31.116 31.339 -0.223 RESID 71 (G): N 108.698 108.698 110.356 -1.658 RESID 71 (G): C 174.611 174.611 174.054 0.557 RESID 71 (G): CA 43.064 43.064 45.099 -2.035 RESID 72 (R): N 123.350 123.350 118.324 5.026 RESID 72 (R): HA 4.195 4.195 4.448 -0.253 RESID 72 (R): C 178.495 178.495 175.334 3.161 RESID 72 (R): CA 60.196 60.196 56.475 3.720 RESID 72 (R): CB 30.822 30.822 31.781 -0.959 RESID 73 (T): N 103.467 103.467 110.142 -6.675 RESID 73 (T): HA 4.196 4.196 4.576 -0.380 RESID 73 (T): C 171.300 171.300 172.528 -1.228 RESID 73 (T): CA 59.336 59.336 61.545 -2.209 RESID 73 (T): CB 69.837 69.837 69.766 0.071 RESID 74 (W): N 112.582 112.582 119.817 -7.235 RESID 74 (W): HA 5.707 5.707 5.588 0.119 RESID 74 (W): C 176.667 176.667 174.161 2.506 RESID 74 (W): CA 54.882 54.882 54.748 0.134 RESID 74 (W): CB 32.860 32.860 32.160 0.700 RESID 75 (T): N 114.629 114.629 117.291 -2.662 RESID 75 (T): HA 4.594 4.594 4.783 -0.189 RESID 75 (T): C 170.237 170.237 173.292 -3.055 RESID 75 (T): CA 61.354 61.354 62.027 -0.673 RESID 75 (T): CB 69.887 69.887 72.587 -2.700 RESID 76 (K): N 130.596 130.596 129.225 1.371 RESID 76 (K): HA 5.722 5.722 5.132 0.590 RESID 76 (K): C 177.934 177.934 175.757 2.177 RESID 76 (K): CA 56.040 56.040 55.756 0.284 RESID 76 (K): CB 35.170 35.170 33.239 1.931 RESID 77 (L): N 128.006 128.006 129.959 -1.953 RESID 77 (L): HA 4.287 4.287 4.448 -0.161 RESID 77 (L): C 174.557 174.557 175.527 -0.970 RESID 77 (L): CA 55.298 55.298 54.239 1.059 RESID 77 (L): CB 46.100 46.100 42.853 3.247 RESID 78 (T): N 123.666 123.666 120.783 2.883 RESID 78 (T): HA 4.435 4.435 4.881 -0.446 RESID 78 (T): C 174.067 174.067 174.201 -0.134 RESID 78 (T): CA 62.500 62.500 61.523 0.977 RESID 78 (T): CB 67.902 67.902 69.517 -1.615 RESID 79 (Y): N 125.290 125.290 126.071 -0.781 RESID 79 (Y): HA 4.952 4.952 4.618 0.334 RESID 79 (Y): C 176.523 176.523 176.486 0.037 RESID 79 (Y): CA 59.379 59.379 58.107 1.272 RESID 79 (Y): CB 39.819 39.819 38.934 0.885 RESID 80 (A): N 121.971 121.971 122.329 -0.358 RESID 80 (A): HA 4.060 4.060 3.916 0.144 RESID 80 (A): C 177.255 177.255 177.672 -0.417 RESID 80 (A): CA 53.930 53.930 53.877 0.053 RESID 80 (A): CB 19.186 19.186 17.200 1.986 RESID 81 (N): N 112.786 112.786 119.256 -6.470 RESID 81 (N): HA 5.097 5.097 4.924 0.173 RESID 81 (N): C 175.438 175.438 176.725 -1.287 RESID 81 (N): CA 51.488 51.488 52.314 -0.826 RESID 81 (N): CB 41.430 41.430 39.086 2.344 RESID 82 (H): N 123.560 123.560 121.989 1.571 RESID 82 (H): HA 4.287 4.287 4.454 -0.167 RESID 82 (H): C 176.494 176.494 176.623 -0.129 RESID 82 (H): CA 59.091 59.091 58.935 0.156 RESID 82 (H): CB 28.563 28.563 29.508 -0.945 RESID 83 (S): N 114.623 114.623 116.156 -1.533 RESID 83 (S): HA 4.095 4.095 4.045 0.050 RESID 83 (S): C 177.619 177.619 176.936 0.683 RESID 83 (S): CA 61.637 61.637 61.824 -0.187 RESID 83 (S): CB 61.644 61.644 62.795 -1.151 RESID 84 (S): N 120.863 120.863 118.555 2.308 RESID 84 (S): HA 3.935 3.935 4.192 -0.257 RESID 84 (S): C 173.466 173.466 176.263 -2.797 RESID 84 (S): CA 62.250 62.250 61.406 0.844 RESID 84 (S): CB 62.700 62.700 62.914 -0.214 RESID 85 (Y): N 122.263 122.263 123.970 -1.707 RESID 85 (Y): HA 3.769 3.769 4.234 -0.465 RESID 85 (Y): C 175.010 175.010 177.396 -2.386 RESID 85 (Y): CA 60.673 60.673 61.584 -0.911 RESID 85 (Y): CB 37.625 37.625 38.496 -0.871 RESID 86 (L): N 117.366 117.366 118.376 -1.010 RESID 86 (L): HA 3.537 3.537 3.954 -0.417 RESID 86 (L): C 179.942 179.942 179.389 0.553 RESID 86 (L): CA 57.269 57.269 57.401 -0.132 RESID 86 (L): CB 41.694 41.694 41.971 -0.277 RESID 87 (R): N 118.578 118.578 119.287 -0.709 RESID 87 (R): HA 3.848 3.848 3.954 -0.106 RESID 87 (R): C 178.784 178.784 178.034 0.750 RESID 87 (R): CA 57.441 57.441 58.315 -0.874 RESID 87 (R): CB 28.941 28.941 29.082 -0.141 RESID 88 (A): N 123.868 123.868 120.185 3.683 RESID 88 (A): HA 3.543 3.543 4.107 -0.564 RESID 88 (A): C 179.517 179.517 178.017 1.500 RESID 88 (A): CA 55.414 55.414 53.422 1.992 RESID 88 (A): CB 18.142 18.142 18.017 0.124 RESID 89 (L): N 114.573 114.573 118.791 -4.218 RESID 89 (L): HA 3.924 3.924 4.071 -0.147 RESID 89 (L): C 180.088 180.088 176.412 3.676 RESID 89 (L): CA 57.417 57.417 54.577 2.840 RESID 89 (L): CB 41.886 41.886 41.999 -0.113 RESID 90 (R): N 116.735 116.735 118.644 -1.909 RESID 90 (R): HA 4.132 4.132 4.305 -0.173 RESID 90 (R): C 177.429 177.429 176.419 1.010 RESID 90 (R): CA 57.799 57.799 56.791 1.008 RESID 90 (R): CB 29.834 29.834 28.326 1.508 RESID 91 (E): N 115.787 115.787 123.926 -8.139 RESID 91 (E): HA 4.147 4.147 4.344 -0.197 RESID 91 (E): C 176.303 176.303 175.858 0.445 RESID 91 (E): CA 55.336 55.336 55.771 -0.435 RESID 91 (E): CB 29.705 29.705 30.857 -1.152 RESID 92 (H): N 118.997 118.997 117.619 1.378 RESID 92 (H): HA 4.271 4.271 4.424 -0.153 RESID 92 (H): C 176.823 176.823 176.239 0.584 RESID 92 (H): CA 59.453 59.453 55.826 3.627 RESID 92 (H): CB 30.812 30.812 27.601 3.211 RESID 93 (G): N 116.944 116.944 115.019 1.925 RESID 93 (G): C 174.512 174.512 174.325 0.187 RESID 93 (G): CA 44.976 44.976 45.556 -0.580 RESID 94 (T): N 117.838 117.838 118.080 -0.242 RESID 94 (T): HA 4.059 4.059 4.267 -0.208 RESID 94 (T): C 172.656 172.656 173.264 -0.608 RESID 94 (T): CA 63.330 63.330 63.544 -0.213 RESID 94 (T): CB 69.936 69.936 67.971 1.966 RESID 95 (I): N 124.155 124.155 126.605 -2.450 RESID 95 (I): HA 4.388 4.388 4.458 -0.070 RESID 95 (I): C 175.534 175.534 175.063 0.471 RESID 95 (I): CA 59.777 59.777 60.762 -0.985 RESID 95 (I): CB 35.990 35.990 39.315 -3.325 RESID 96 (Y): N 130.370 130.370 127.732 2.638 RESID 96 (Y): HA 4.563 4.563 4.767 -0.204 RESID 96 (Y): C 174.539 174.539 176.112 -1.573 RESID 96 (Y): CA 57.456 57.456 58.243 -0.787 RESID 96 (Y): CB 41.727 41.727 41.531 0.196 RESID 97 (C): N 123.936 123.936 124.688 -0.752 RESID 97 (C): HA 3.658 3.658 3.980 -0.322 RESID 97 (C): C 175.798 175.798 174.619 1.179 RESID 97 (C): CA 60.821 60.821 60.088 0.733 RESID 97 (C): CB 25.479 25.479 27.217 -1.738 RESID 98 (G): N 103.268 103.268 107.410 -4.142 RESID 98 (G): C 173.270 173.270 173.290 -0.020 RESID 98 (G): CA 45.312 45.312 45.100 0.212 RESID 99 (A): N 123.511 123.511 124.184 -0.673 RESID 99 (A): HA 4.695 4.695 4.798 -0.103 RESID 99 (A): C 175.215 175.215 175.614 -0.399 RESID 99 (A): CA 50.778 50.778 50.722 0.056 RESID 99 (A): CB 21.755 21.755 21.045 0.710 RESID 100 (A): N 124.957 124.957 123.328 1.629 RESID 100 (A): HA 4.633 4.633 5.176 -0.543 RESID 100 (A): C 177.477 177.477 178.030 -0.553 RESID 100 (A): CA 51.523 51.523 51.120 0.403 RESID 100 (A): CB 18.169 18.169 19.624 -1.455 RESID 101 (I): N 121.598 121.598 119.065 2.533 RESID 101 (I): HA 4.455 4.455 4.766 -0.311 RESID 101 (I): C 175.956 175.956 175.823 0.133 RESID 101 (I): CA 59.964 59.964 59.890 0.074 RESID 101 (I): CB 39.835 39.835 38.459 1.376 RESID 102 (G): N 113.717 113.717 113.445 0.272 RESID 102 (G): C 172.857 172.857 172.775 0.082 RESID 102 (G): CA 42.444 42.444 43.664 -1.220 RESID 103 (C): HA 5.534 5.534 5.055 0.479 RESID 103 (C): C 172.624 172.624 173.915 -1.291 RESID 103 (C): CA 58.703 58.703 58.141 0.562 RESID 103 (C): CB 27.343 27.343 27.750 -0.407 RESID 104 (V): N 118.519 118.519 120.733 -2.214 RESID 104 (V): HA 4.905 4.905 4.751 0.154 RESID 104 (V): C 172.705 172.705 173.393 -0.688 RESID 104 (V): CA 57.413 57.413 57.741 -0.328 RESID 104 (V): CB 33.103 33.103 32.707 0.396 RESID 105 (P): HA 4.615 4.615 4.612 0.003 RESID 105 (P): C 176.557 176.557 176.007 0.550 RESID 105 (P): CA 63.554 63.554 62.753 0.801 RESID 105 (P): CB 32.666 32.666 32.291 0.375 RESID 106 (Y): N 121.923 121.923 124.970 -3.047 RESID 106 (Y): HA 3.830 3.830 4.250 -0.420 RESID 106 (Y): C 174.643 174.643 174.814 -0.171 RESID 106 (Y): CA 61.018 61.018 59.678 1.340 RESID 106 (Y): CB 39.387 39.387 37.967 1.421 RESID 107 (K): N 124.087 124.087 127.855 -3.768 RESID 107 (K): HA 4.181 4.181 4.516 -0.335 RESID 107 (K): C 176.443 176.443 176.061 0.382 RESID 107 (K): CA 54.777 54.777 54.566 0.210 RESID 107 (K): CB 35.925 35.925 34.457 1.468 RESID 108 (H): N 124.171 124.171 125.727 -1.556 RESID 108 (H): HA 3.960 3.960 4.037 -0.077 RESID 108 (H): C 176.998 176.998 177.023 -0.025 RESID 108 (H): CA 59.599 59.599 60.632 -1.033 RESID 108 (H): CB 28.548 28.548 30.407 -1.859 RESID 109 (E): N 118.941 118.941 119.247 -0.306 RESID 109 (E): HA 3.913 3.913 3.959 -0.046 RESID 109 (E): C 177.738 177.738 178.464 -0.726 RESID 109 (E): CA 59.337 59.337 59.192 0.145 RESID 109 (E): CB 28.719 28.719 29.254 -0.535 RESID 110 (L): N 118.555 118.555 120.596 -2.041 RESID 110 (L): HA 4.001 4.001 4.244 -0.243 RESID 110 (L): C 177.872 177.872 178.423 -0.551 RESID 110 (L): CA 56.373 56.373 57.477 -1.104 RESID 110 (L): CB 41.955 41.955 41.535 0.420 RESID 111 (I): N 117.129 117.129 117.988 -0.859 RESID 111 (I): HA 2.970 2.970 3.243 -0.273 RESID 111 (I): C 178.773 178.773 178.411 0.362 RESID 111 (I): CA 62.738 62.738 63.630 -0.892 RESID 111 (I): CB 35.418 35.418 35.941 -0.523 RESID 112 (S): N 116.165 116.165 117.455 -1.290 RESID 112 (S): HA 4.000 4.000 4.042 -0.042 RESID 112 (S): C 176.313 176.313 176.816 -0.503 RESID 112 (S): CA 61.433 61.433 61.606 -0.173 RESID 112 (S): CB 62.188 62.188 63.019 -0.831 RESID 113 (E): N 120.732 120.732 122.415 -1.683 RESID 113 (E): HA 3.986 3.986 3.898 0.088 RESID 113 (E): C 178.799 178.799 179.065 -0.266 RESID 113 (E): CA 58.521 58.521 59.447 -0.925 RESID 113 (E): CB 29.382 29.382 29.515 -0.133 RESID 114 (L): N 119.452 119.452 118.354 1.098 RESID 114 (L): HA 3.723 3.723 3.851 -0.128 RESID 114 (L): C 179.184 179.184 179.317 -0.133 RESID 114 (L): CA 56.684 56.684 57.439 -0.755 RESID 114 (L): CB 39.987 39.987 41.367 -1.380 RESID 115 (S): N 112.708 112.708 114.021 -1.313 RESID 115 (S): HA 4.615 4.615 4.340 0.275 RESID 115 (S): C 174.994 174.994 176.197 -1.203 RESID 115 (S): CA 59.706 59.706 60.866 -1.160 RESID 115 (S): CB 63.512 63.512 63.410 0.102 RESID 116 (R): N 121.600 121.600 120.796 0.804 RESID 116 (R): HA 4.241 4.241 4.220 0.021 RESID 116 (R): C 176.893 176.893 175.817 1.076 RESID 116 (R): CA 57.022 57.022 56.998 0.024 RESID 116 (R): CB 30.163 30.163 30.983 -0.820 RESID 117 (E): N 120.450 120.450 119.038 1.412 RESID 117 (E): HA 4.240 4.240 4.019 0.221 RESID 117 (E): C 177.260 177.260 175.946 1.314 RESID 117 (E): CA 57.042 57.042 57.084 -0.042 RESID 117 (E): CB 29.763 29.763 27.892 1.871 RESID 118 (G): N 108.905 108.905 111.851 -2.946 RESID 118 (G): C 174.225 174.225 174.164 0.061 RESID 118 (G): CA 45.383 45.383 44.789 0.594 RESID 119 (H): N 117.625 117.625 119.037 -1.412 RESID 119 (H): HA 4.659 4.659 3.821 0.838 RESID 119 (H): C 174.439 174.439 173.706 0.733 RESID 119 (H): CA 55.413 55.413 58.306 -2.893 RESID 119 (H): CB 28.904 28.904 27.857 1.047 RESID 120 (H): N 119.015 119.015 119.629 -0.614 RESID 120 (H): HA 4.672 4.672 5.092 -0.420 RESID 120 (H): C 174.259 174.259 174.235 0.024 RESID 120 (H): CA 55.321 55.321 55.161 0.160 RESID 120 (H): CB 29.098 29.098 31.595 -2.497 RESID 121 (H): N 119.872 119.872 123.976 -4.104 RESID 121 (H): HA 4.680 4.680 4.289 0.391 RESID 121 (H): C 174.245 174.245 174.345 -0.100 RESID 121 (H): CA 55.389 55.389 56.903 -1.514 RESID 121 (H): CB 29.259 29.259 30.808 -1.549 RESID 122 (H): N 120.597 120.597 116.932 3.665 RESID 122 (H): HA 4.687 4.687 4.747 -0.060 RESID 122 (H): C 174.101 174.101 175.016 -0.915 RESID 122 (H): CA 55.386 55.386 55.753 -0.367 RESID 122 (H): CB 29.349 29.349 30.798 -1.449 RESID 123 (H): N 120.680 120.680 122.118 -1.438 RESID 123 (H): HA 4.656 4.656 4.185 0.471 RESID 123 (H): C 173.591 173.591 174.567 -0.976 RESID 123 (H): CA 55.563 55.563 58.255 -2.692 RESID 123 (H): CB 29.456 29.456 29.392 0.064 N HA C CA CB H RESID 3 (L): -0.249 -0.107 1.518 1.199 -0.913 ----- RESID 4 (G): 0.895 ----- -0.482 0.591 ----- ----- RESID 5 (S): -2.781 0.265 0.589 -0.717 0.247 ----- RESID 6 (E): 1.851 0.106 1.037 0.316 1.169 ----- RESID 7 (S): 0.506 0.053 -0.751 0.194 -0.593 ----- RESID 8 (E): 4.254 0.300 0.317 -0.874 0.630 ----- RESID 9 (T): -0.703 0.015 0.075 -2.076 0.296 ----- RESID 10 (G): 1.672 ----- 0.480 0.711 ----- ----- RESID 11 (N): -2.129 -0.284 0.316 0.534 1.084 ----- RESID 12 (A): 0.213 0.514 1.241 -0.154 0.608 ----- RESID 13 (V): -2.155 0.434 0.791 -1.145 0.221 ----- RESID 14 (V): -3.292 0.752 -0.215 -0.276 1.642 ----- RESID 15 (V): -0.388 -0.020 1.022 -0.654 -0.429 ----- RESID 16 (F): 1.858 0.638 -0.482 1.044 -0.083 ----- RESID 17 (G): 0.151 ----- 1.112 -0.454 ----- ----- RESID 18 (Y): -1.077 -0.190 0.878 -2.497 -0.076 ----- RESID 19 (R): -1.490 -0.259 1.640 0.812 -2.756 ----- RESID 20 (E): 2.816 -0.123 5.294 2.143 1.446 ----- RESID 21 (A): -6.749 0.074 2.302 1.692 -0.894 ----- RESID 22 (I): -7.710 0.725 -0.470 -0.985 1.056 ----- RESID 23 (T): -0.369 -0.512 -1.140 0.702 1.280 ----- RESID 24 (K): -1.261 -0.426 -1.030 1.415 0.045 ----- RESID 25 (Q): -0.394 -0.111 0.235 0.837 -0.552 ----- RESID 26 (I): 0.755 0.202 0.330 -1.629 -2.456 ----- RESID 27 (L): -2.323 -0.161 -0.160 0.244 -0.121 ----- RESID 28 (A): -0.651 -0.148 1.417 0.117 -0.277 ----- RESID 29 (Y): 2.044 -0.371 0.904 0.349 -1.282 ----- RESID 30 (F): -2.698 -0.615 3.056 1.865 -0.812 ----- RESID 31 (A): 2.401 0.021 -0.574 -0.883 -0.667 ----- RESID 32 (Q): -2.361 0.103 0.553 -0.833 0.963 ----- RESID 33 (F): 0.156 0.186 0.027 -2.135 -3.279 ----- RESID 34 (G): 1.540 ----- -1.711 -1.167 ----- ----- RESID 35 (E): -0.569 -0.523 -0.273 2.549 -1.618 ----- RESID 36 (I): ----- 0.336 1.128 -1.577 3.413 ----- RESID 37 (L): 10.717 -0.561 2.202 4.333 -1.322 ----- RESID 38 (E): 0.628 -0.095 -0.437 2.344 -1.134 ----- RESID 39 (D): 0.941 0.111 0.507 -1.239 0.602 ----- RESID 40 (L): 6.018 0.104 0.159 -1.443 -0.911 ----- RESID 41 (E): 3.543 0.052 1.349 0.636 1.109 ----- RESID 42 (S): -4.087 -0.388 0.934 2.175 -0.043 ----- RESID 43 (E): -5.715 0.194 -0.460 -1.112 0.324 ----- RESID 44 (L): 5.659 -0.278 0.791 -0.263 -1.082 ----- RESID 45 (G): -0.749 ----- -0.458 -0.514 ----- ----- RESID 46 (D): -0.768 0.100 0.059 -0.957 -0.320 ----- RESID 47 (T): 0.465 -0.062 -0.065 1.755 1.641 ----- RESID 48 (E): 0.727 0.199 -0.146 -1.089 0.246 ----- RESID 49 (T): 4.777 -0.070 -0.190 -0.879 0.204 ----- RESID 50 (M): -1.045 -0.364 1.543 0.720 -0.909 ----- RESID 51 (R): -6.959 -0.439 1.121 1.362 0.417 ----- RESID 52 (T): 0.274 0.206 -0.803 -2.576 0.582 ----- RESID 53 (P): ----- -0.026 1.572 0.831 1.858 ----- RESID 54 (G): 1.164 ----- 1.162 -0.389 ----- ----- RESID 55 (Y): 1.365 -0.382 1.155 2.188 -2.485 ----- RESID 56 (F): 3.120 -0.428 -1.357 0.760 -0.720 ----- RESID 57 (F): 3.666 -0.388 -0.303 1.391 0.601 ----- RESID 58 (Q): -1.200 0.374 -0.333 -0.553 1.499 ----- RESID 59 (Q): -5.774 -0.126 -0.030 0.068 1.158 ----- RESID 60 (A): -2.170 -0.101 -0.436 1.487 -0.711 ----- RESID 61 (P): ----- 0.137 -0.089 -1.179 -0.002 ----- RESID 62 (N): 2.128 -0.175 -0.230 -0.110 -0.367 ----- RESID 63 (R): 0.704 -0.278 1.295 1.089 -1.948 ----- RESID 64 (R): 2.042 0.019 -1.062 -0.724 -0.019 ----- RESID 65 (R): 0.149 0.357 -1.121 -2.863 0.690 ----- RESID 66 (I): 2.801 0.192 -0.581 -0.013 0.437 ----- RESID 67 (S): 0.034 0.230 0.091 -1.375 0.062 ----- RESID 68 (R): 5.174 0.016 0.750 1.206 0.083 ----- RESID 69 (E): 15.227 0.533 -0.759 0.146 -0.683 ----- RESID 70 (H): 1.779 -0.817 -3.776 -0.729 -0.223 ----- RESID 71 (G): -1.658 ----- 0.557 -2.035 ----- ----- RESID 72 (R): 5.026 -0.253 3.161 3.720 -0.959 ----- RESID 73 (T): -6.675 -0.380 -1.228 -2.209 0.071 ----- RESID 74 (W): -7.235 0.119 2.506 0.134 0.700 ----- RESID 75 (T): -2.662 -0.189 -3.055 -0.673 -2.700 ----- RESID 76 (K): 1.371 0.590 2.177 0.284 1.931 ----- RESID 77 (L): -1.953 -0.161 -0.970 1.059 3.247 ----- RESID 78 (T): 2.883 -0.446 -0.134 0.977 -1.615 ----- RESID 79 (Y): -0.781 0.334 0.037 1.272 0.885 ----- RESID 80 (A): -0.358 0.144 -0.417 0.053 1.986 ----- RESID 81 (N): -6.470 0.173 -1.287 -0.826 2.344 ----- RESID 82 (H): 1.571 -0.167 -0.129 0.156 -0.945 ----- RESID 83 (S): -1.533 0.050 0.683 -0.187 -1.151 ----- RESID 84 (S): 2.308 -0.257 -2.797 0.844 -0.214 ----- RESID 85 (Y): -1.707 -0.465 -2.386 -0.911 -0.871 ----- RESID 86 (L): -1.010 -0.417 0.553 -0.132 -0.277 ----- RESID 87 (R): -0.709 -0.106 0.750 -0.874 -0.141 ----- RESID 88 (A): 3.683 -0.564 1.500 1.992 0.124 ----- RESID 89 (L): -4.218 -0.147 3.676 2.840 -0.113 ----- RESID 90 (R): -1.909 -0.173 1.010 1.008 1.508 ----- RESID 91 (E): -8.139 -0.197 0.445 -0.435 -1.152 ----- RESID 92 (H): 1.378 -0.153 0.584 3.627 3.211 ----- RESID 93 (G): 1.925 ----- 0.187 -0.580 ----- ----- RESID 94 (T): -0.242 -0.208 -0.608 -0.213 1.966 ----- RESID 95 (I): -2.450 -0.070 0.471 -0.985 -3.325 ----- RESID 96 (Y): 2.638 -0.204 -1.573 -0.787 0.196 ----- RESID 97 (C): -0.752 -0.322 1.179 0.733 -1.738 ----- RESID 98 (G): -4.142 ----- -0.020 0.212 ----- ----- RESID 99 (A): -0.673 -0.103 -0.399 0.056 0.710 ----- RESID 100 (A): 1.629 -0.543 -0.553 0.403 -1.455 ----- RESID 101 (I): 2.533 -0.311 0.133 0.074 1.376 ----- RESID 102 (G): 0.272 ----- 0.082 -1.220 ----- ----- RESID 103 (C): ----- 0.479 -1.291 0.562 -0.407 ----- RESID 104 (V): -2.214 0.154 -0.688 -0.328 0.396 ----- RESID 105 (P): ----- 0.003 0.550 0.801 0.375 ----- RESID 106 (Y): -3.047 -0.420 -0.171 1.340 1.421 ----- RESID 107 (K): -3.768 -0.335 0.382 0.210 1.468 ----- RESID 108 (H): -1.556 -0.077 -0.025 -1.033 -1.859 ----- RESID 109 (E): -0.306 -0.046 -0.726 0.145 -0.535 ----- RESID 110 (L): -2.041 -0.243 -0.551 -1.104 0.420 ----- RESID 111 (I): -0.859 -0.273 0.362 -0.892 -0.523 ----- RESID 112 (S): -1.290 -0.042 -0.503 -0.173 -0.831 ----- RESID 113 (E): -1.683 0.088 -0.266 -0.925 -0.133 ----- RESID 114 (L): 1.098 -0.128 -0.133 -0.755 -1.380 ----- RESID 115 (S): -1.313 0.275 -1.203 -1.160 0.102 ----- RESID 116 (R): 0.804 0.021 1.076 0.024 -0.820 ----- RESID 117 (E): 1.412 0.221 1.314 -0.042 1.871 ----- RESID 118 (G): -2.946 ----- 0.061 0.594 ----- ----- RESID 119 (H): -1.412 0.838 0.733 -2.893 1.047 ----- RESID 120 (H): -0.614 -0.420 0.024 0.160 -2.497 ----- RESID 121 (H): -4.104 0.391 -0.100 -1.514 -1.549 ----- RESID 122 (H): 3.665 -0.060 -0.915 -0.367 -1.449 ----- RESID 123 (H): -1.438 0.471 -0.976 -2.692 0.064 ----- DATA CS_STAT_INFO N RMS: 3.364 ppm Count: 116 Average Difference: 0.201 +/- 3.372 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 122 Average Difference: 0.018 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.295 ppm Count: 122 Average Difference: -0.150 +/- 1.291 ppm DATA CS_STAT_INFO CA RMS: 1.343 ppm Count: 122 Average Difference: 0.008 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 1.309 ppm Count: 111 Average Difference: 0.055 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.495 -0.328 RESID 2 (S): C 170.960 170.960 176.245 -5.285 RESID 2 (S): CA 57.139 57.139 59.123 -1.984 RESID 2 (S): CB 63.027 63.027 63.438 -0.411 RESID 3 (L): N 123.102 123.102 122.819 0.283 RESID 3 (L): HA 4.415 4.415 4.159 0.256 RESID 3 (L): C 177.886 177.886 176.950 0.936 RESID 3 (L): CA 55.625 55.625 55.556 0.069 RESID 3 (L): CB 42.334 42.334 42.343 -0.009 RESID 4 (G): N 110.546 110.546 105.697 4.849 RESID 4 (G): C 174.473 174.473 173.022 1.451 RESID 4 (G): CA 45.270 45.270 44.157 1.113 RESID 5 (S): N 115.839 115.839 115.831 0.008 RESID 5 (S): HA 4.472 4.472 4.657 -0.185 RESID 5 (S): C 175.085 175.085 175.532 -0.447 RESID 5 (S): CA 58.419 58.419 57.971 0.448 RESID 5 (S): CB 63.648 63.648 63.934 -0.287 RESID 6 (E): N 122.855 122.855 125.064 -2.209 RESID 6 (E): HA 4.340 4.340 4.184 0.156 RESID 6 (E): C 176.767 176.767 176.693 0.074 RESID 6 (E): CA 57.020 57.020 58.431 -1.411 RESID 6 (E): CB 29.785 29.785 29.109 0.676 RESID 7 (S): N 116.046 116.046 114.261 1.785 RESID 7 (S): HA 4.444 4.444 4.393 0.051 RESID 7 (S): C 174.946 174.946 173.496 1.450 RESID 7 (S): CA 58.587 58.587 57.971 0.616 RESID 7 (S): CB 63.645 63.645 62.947 0.698 RESID 8 (E): N 122.758 122.758 118.594 4.164 RESID 8 (E): HA 4.372 4.372 3.997 0.375 RESID 8 (E): C 176.929 176.929 175.420 1.509 RESID 8 (E): CA 56.902 56.902 57.487 -0.585 RESID 8 (E): CB 29.837 29.837 27.895 1.942 RESID 9 (T): N 113.221 113.221 112.798 0.423 RESID 9 (T): HA 4.295 4.295 4.351 -0.056 RESID 9 (T): C 175.371 175.371 175.691 -0.320 RESID 9 (T): CA 62.279 62.279 62.388 -0.109 RESID 9 (T): CB 69.828 69.828 67.564 2.264 RESID 10 (G): N 110.774 110.774 111.502 -0.728 RESID 10 (G): C 173.283 173.283 174.224 -0.941 RESID 10 (G): CA 45.731 45.731 45.806 -0.075 RESID 11 (N): N 116.215 116.215 117.959 -1.744 RESID 11 (N): HA 4.267 4.267 4.876 -0.609 RESID 11 (N): C 174.352 174.352 173.522 0.830 RESID 11 (N): CA 52.467 52.467 52.562 -0.095 RESID 11 (N): CB 39.483 39.483 38.930 0.553 RESID 12 (A): N 121.979 121.979 121.263 0.716 RESID 12 (A): HA 5.985 5.985 5.584 0.401 RESID 12 (A): C 177.325 177.325 175.365 1.960 RESID 12 (A): CA 50.537 50.537 50.605 -0.068 RESID 12 (A): CB 21.830 21.830 22.559 -0.729 RESID 13 (V): N 116.191 116.191 116.721 -0.530 RESID 13 (V): HA 5.326 5.326 5.228 0.098 RESID 13 (V): C 175.275 175.275 173.835 1.440 RESID 13 (V): CA 58.762 58.762 59.374 -0.612 RESID 13 (V): CB 35.161 35.161 35.627 -0.466 RESID 14 (V): N 119.334 119.334 121.906 -2.572 RESID 14 (V): HA 5.238 5.238 4.896 0.342 RESID 14 (V): C 174.716 174.716 175.407 -0.691 RESID 14 (V): CA 61.296 61.296 61.202 0.094 RESID 14 (V): CB 34.380 34.380 32.695 1.685 RESID 15 (V): N 127.812 127.812 127.865 -0.053 RESID 15 (V): HA 5.308 5.308 5.100 0.208 RESID 15 (V): C 176.256 176.256 175.490 0.766 RESID 15 (V): CA 60.155 60.155 60.433 -0.278 RESID 15 (V): CB 33.301 33.301 32.196 1.105 RESID 16 (F): N 122.243 122.243 121.289 0.954 RESID 16 (F): HA 5.919 5.919 4.983 0.936 RESID 16 (F): C 174.623 174.623 174.469 0.154 RESID 16 (F): CA 56.135 56.135 55.344 0.791 RESID 16 (F): CB 42.093 42.093 41.784 0.309 RESID 17 (G): N 106.894 106.894 105.766 1.128 RESID 17 (G): C 174.023 174.023 173.699 0.324 RESID 17 (G): CA 44.961 44.961 45.339 -0.378 RESID 18 (Y): N 115.205 115.205 117.895 -2.690 RESID 18 (Y): HA 4.866 4.866 5.146 -0.280 RESID 18 (Y): C 173.847 173.847 173.585 0.262 RESID 18 (Y): CA 53.165 53.165 55.477 -2.312 RESID 18 (Y): CB 39.831 39.831 39.690 0.141 RESID 19 (R): N 116.814 116.814 117.848 -1.034 RESID 19 (R): HA 4.455 4.455 4.768 -0.313 RESID 19 (R): C 177.198 177.198 175.860 1.338 RESID 19 (R): CA 54.928 54.928 54.297 0.631 RESID 19 (R): CB 30.721 30.721 33.510 -2.789 RESID 20 (E): N 125.261 125.261 122.314 2.947 RESID 20 (E): HA 4.057 4.057 4.264 -0.207 RESID 20 (E): C 180.643 180.643 175.278 5.365 RESID 20 (E): CA 59.529 59.529 57.182 2.347 RESID 20 (E): CB 29.863 29.863 28.555 1.308 RESID 21 (A): N 119.760 119.760 127.321 -7.561 RESID 21 (A): HA 4.354 4.354 4.392 -0.038 RESID 21 (A): C 179.291 179.291 177.772 1.519 RESID 21 (A): CA 54.680 54.680 52.906 1.774 RESID 21 (A): CB 19.410 19.410 20.277 -0.867 RESID 22 (I): N 109.751 109.751 117.073 -7.322 RESID 22 (I): HA 5.175 5.175 4.441 0.734 RESID 22 (I): C 175.636 175.636 176.019 -0.383 RESID 22 (I): CA 60.231 60.231 61.489 -1.258 RESID 22 (I): CB 38.445 38.445 36.774 1.671 RESID 23 (T): N 118.763 118.763 119.154 -0.391 RESID 23 (T): HA 3.375 3.375 3.840 -0.465 RESID 23 (T): C 175.159 175.159 176.353 -1.194 RESID 23 (T): CA 68.267 68.267 67.162 1.105 RESID 23 (T): CB 69.564 69.564 68.374 1.190 RESID 24 (K): N 118.723 118.723 119.365 -0.642 RESID 24 (K): HA 3.663 3.663 4.032 -0.369 RESID 24 (K): C 178.421 178.421 179.168 -0.747 RESID 24 (K): CA 61.054 61.054 59.081 1.973 RESID 24 (K): CB 31.781 31.781 31.897 -0.116 RESID 25 (Q): N 118.276 118.276 118.850 -0.574 RESID 25 (Q): HA 4.043 4.043 4.214 -0.171 RESID 25 (Q): C 179.248 179.248 179.180 0.068 RESID 25 (Q): CA 59.680 59.680 58.560 1.120 RESID 25 (Q): CB 28.245 28.245 28.988 -0.744 RESID 26 (I): N 122.000 122.000 121.572 0.428 RESID 26 (I): HA 3.769 3.769 3.447 0.322 RESID 26 (I): C 177.797 177.797 177.371 0.426 RESID 26 (I): CA 62.178 62.178 63.882 -1.704 RESID 26 (I): CB 35.591 35.591 38.068 -2.477 RESID 27 (L): N 119.685 119.685 121.855 -2.170 RESID 27 (L): HA 3.918 3.918 4.059 -0.141 RESID 27 (L): C 178.173 178.173 178.326 -0.153 RESID 27 (L): CA 58.307 58.307 58.309 -0.002 RESID 27 (L): CB 41.087 41.087 41.123 -0.036 RESID 28 (A): N 118.927 118.927 119.415 -0.488 RESID 28 (A): HA 3.862 3.862 4.246 -0.384 RESID 28 (A): C 179.693 179.693 178.543 1.150 RESID 28 (A): CA 54.902 54.902 54.566 0.335 RESID 28 (A): CB 18.116 18.116 18.188 -0.072 RESID 29 (Y): N 119.687 119.687 117.584 2.103 RESID 29 (Y): HA 3.922 3.922 4.309 -0.387 RESID 29 (Y): C 178.234 178.234 177.276 0.958 RESID 29 (Y): CA 61.136 61.136 60.721 0.415 RESID 29 (Y): CB 38.376 38.376 39.479 -1.103 RESID 30 (F): N 115.353 115.353 118.007 -2.654 RESID 30 (F): HA 3.929 3.929 4.509 -0.580 RESID 30 (F): C 180.031 180.031 177.214 2.817 RESID 30 (F): CA 61.815 61.815 59.794 2.021 RESID 30 (F): CB 37.951 37.951 38.709 -0.758 RESID 31 (A): N 125.929 125.929 122.867 3.062 RESID 31 (A): HA 4.462 4.462 4.381 0.081 RESID 31 (A): C 178.235 178.235 178.272 -0.037 RESID 31 (A): CA 53.794 53.794 54.228 -0.434 RESID 31 (A): CB 17.482 17.482 18.034 -0.552 RESID 32 (Q): N 113.541 113.541 116.402 -2.861 RESID 32 (Q): HA 3.956 3.956 3.927 0.029 RESID 32 (Q): C 177.465 177.465 177.427 0.038 RESID 32 (Q): CA 56.959 56.959 58.111 -1.152 RESID 32 (Q): CB 29.085 29.085 28.478 0.607 RESID 33 (F): N 114.638 114.638 116.815 -2.177 RESID 33 (F): HA 4.650 4.650 4.413 0.237 RESID 33 (F): C 175.848 175.848 176.129 -0.281 RESID 33 (F): CA 57.066 57.066 60.231 -3.165 RESID 33 (F): CB 37.930 37.930 40.521 -2.591 RESID 34 (G): N 106.452 106.452 103.541 2.911 RESID 34 (G): C 170.428 170.428 172.388 -1.960 RESID 34 (G): CA 44.564 44.564 45.118 -0.554 RESID 35 (E): N 118.228 118.228 120.089 -1.861 RESID 35 (E): HA 4.166 4.166 4.244 -0.078 RESID 35 (E): C 175.939 175.939 175.985 -0.046 RESID 35 (E): CA 57.385 57.385 57.394 -0.009 RESID 35 (E): CB 30.115 30.115 29.506 0.609 RESID 36 (I): HA 4.564 4.564 4.113 0.451 RESID 36 (I): C 176.530 176.530 175.988 0.542 RESID 36 (I): CA 59.847 59.847 62.026 -2.179 RESID 36 (I): CB 41.594 41.594 38.442 3.152 RESID 37 (L): N 125.464 125.464 117.703 7.761 RESID 37 (L): HA 4.089 4.089 4.305 -0.216 RESID 37 (L): C 178.470 178.470 177.671 0.799 RESID 37 (L): CA 57.114 57.114 52.934 4.180 RESID 37 (L): CB 42.176 42.176 43.492 -1.315 RESID 38 (E): N 120.405 120.405 119.755 0.650 RESID 38 (E): HA 4.179 4.179 3.983 0.196 RESID 38 (E): C 175.620 175.620 176.577 -0.957 RESID 38 (E): CA 58.630 58.630 59.145 -0.515 RESID 38 (E): CB 29.551 29.551 30.053 -0.502 RESID 39 (D): N 117.746 117.746 119.431 -1.685 RESID 39 (D): HA 4.502 4.502 4.577 -0.075 RESID 39 (D): C 176.811 176.811 174.384 2.427 RESID 39 (D): CA 53.870 53.870 55.766 -1.896 RESID 39 (D): CB 40.381 40.381 41.694 -1.313 RESID 40 (L): N 127.180 127.180 122.919 4.261 RESID 40 (L): HA 4.310 4.310 4.448 -0.138 RESID 40 (L): C 177.950 177.950 174.729 3.221 RESID 40 (L): CA 55.104 55.104 54.984 0.120 RESID 40 (L): CB 41.706 41.706 43.919 -2.213 RESID 41 (E): N 120.599 120.599 124.037 -3.438 RESID 41 (E): HA 3.930 3.930 4.392 -0.462 RESID 41 (E): C 178.353 178.353 175.869 2.484 RESID 41 (E): CA 59.238 59.238 57.083 2.155 RESID 41 (E): CB 29.391 29.391 30.743 -1.352 RESID 42 (S): N 114.356 114.356 114.048 0.308 RESID 42 (S): HA 4.209 4.209 4.739 -0.530 RESID 42 (S): C 175.221 175.221 174.094 1.127 RESID 42 (S): CA 60.331 60.331 57.244 3.087 RESID 42 (S): CB 62.849 62.849 63.788 -0.940 RESID 43 (E): N 119.711 119.711 127.273 -7.562 RESID 43 (E): HA 4.286 4.286 4.323 -0.037 RESID 43 (E): C 176.893 176.893 177.351 -0.458 RESID 43 (E): CA 57.593 57.593 57.479 0.114 RESID 43 (E): CB 30.441 30.441 29.246 1.195 RESID 44 (L): N 117.788 117.788 119.648 -1.860 RESID 44 (L): HA 4.354 4.354 4.488 -0.134 RESID 44 (L): C 177.944 177.944 177.187 0.757 RESID 44 (L): CA 54.941 54.941 54.738 0.203 RESID 44 (L): CB 42.375 42.375 43.660 -1.285 RESID 45 (G): N 108.349 108.349 108.525 -0.176 RESID 45 (G): C 173.791 173.791 174.094 -0.303 RESID 45 (G): CA 45.637 45.637 44.733 0.904 RESID 46 (D): N 119.869 119.869 119.824 0.045 RESID 46 (D): HA 4.689 4.689 4.298 0.391 RESID 46 (D): C 176.628 176.628 176.169 0.459 RESID 46 (D): CA 54.021 54.021 55.725 -1.704 RESID 46 (D): CB 41.096 41.096 40.638 0.458 RESID 47 (T): N 113.962 113.962 111.773 2.189 RESID 47 (T): HA 4.258 4.258 4.380 -0.122 RESID 47 (T): C 175.277 175.277 175.247 0.030 RESID 47 (T): CA 62.715 62.715 62.387 0.328 RESID 47 (T): CB 69.504 69.504 69.097 0.408 RESID 48 (E): N 121.748 121.748 122.109 -0.361 RESID 48 (E): HA 4.235 4.235 4.183 0.052 RESID 48 (E): C 177.221 177.221 177.503 -0.282 RESID 48 (E): CA 57.505 57.505 59.421 -1.916 RESID 48 (E): CB 29.718 29.718 29.762 -0.044 RESID 49 (T): N 113.781 113.781 112.015 1.766 RESID 49 (T): HA 4.160 4.160 4.500 -0.340 RESID 49 (T): C 174.979 174.979 175.217 -0.238 RESID 49 (T): CA 62.989 62.989 63.898 -0.909 RESID 49 (T): CB 69.198 69.198 68.847 0.351 RESID 50 (M): N 121.133 121.133 118.785 2.348 RESID 50 (M): HA 4.295 4.295 4.281 0.014 RESID 50 (M): C 175.846 175.846 175.754 0.092 RESID 50 (M): CA 55.981 55.981 57.468 -1.487 RESID 50 (M): CB 32.549 32.549 33.221 -0.672 RESID 51 (R): N 120.641 120.641 116.642 3.999 RESID 51 (R): HA 4.338 4.338 4.650 -0.312 RESID 51 (R): C 176.213 176.213 175.986 0.227 RESID 51 (R): CA 55.879 55.879 54.872 1.007 RESID 51 (R): CB 30.606 30.606 31.390 -0.784 RESID 52 (T): N 116.663 116.663 111.977 4.686 RESID 52 (T): HA 4.564 4.564 4.125 0.439 RESID 52 (T): C 172.814 172.814 173.080 -0.266 RESID 52 (T): CA 59.828 59.828 61.974 -2.146 RESID 52 (T): CB 69.498 69.498 68.022 1.476 RESID 53 (P): HA 4.340 4.340 4.419 -0.079 RESID 53 (P): C 177.518 177.518 178.147 -0.629 RESID 53 (P): CA 63.990 63.990 62.898 1.092 RESID 53 (P): CB 31.917 31.917 32.231 -0.314 RESID 54 (G): N 108.804 108.804 106.142 2.662 RESID 54 (G): C 174.121 174.121 172.786 1.335 RESID 54 (G): CA 45.369 45.369 44.844 0.525 RESID 55 (Y): N 119.872 119.872 119.834 0.038 RESID 55 (Y): HA 4.360 4.360 4.476 -0.116 RESID 55 (Y): C 175.550 175.550 174.286 1.264 RESID 55 (Y): CA 58.508 58.508 56.587 1.921 RESID 55 (Y): CB 38.907 38.907 39.715 -0.808 RESID 56 (F): N 121.248 121.248 122.085 -0.837 RESID 56 (F): HA 4.429 4.429 4.869 -0.440 RESID 56 (F): C 175.354 175.354 176.785 -1.431 RESID 56 (F): CA 58.138 58.138 56.760 1.378 RESID 56 (F): CB 39.513 39.513 39.700 -0.187 RESID 57 (F): N 121.226 121.226 123.124 -1.898 RESID 57 (F): HA 4.473 4.473 4.457 0.016 RESID 57 (F): C 175.182 175.182 175.722 -0.540 RESID 57 (F): CA 57.826 57.826 58.494 -0.668 RESID 57 (F): CB 39.529 39.529 39.465 0.064 RESID 58 (Q): N 121.160 121.160 117.827 3.333 RESID 58 (Q): HA 4.232 4.232 3.585 0.647 RESID 58 (Q): C 175.287 175.287 174.302 0.985 RESID 58 (Q): CA 55.406 55.406 55.334 0.072 RESID 58 (Q): CB 29.477 29.477 28.727 0.750 RESID 59 (Q): N 120.923 120.923 124.997 -4.074 RESID 59 (Q): HA 4.286 4.286 4.420 -0.134 RESID 59 (Q): C 175.318 175.318 174.792 0.526 RESID 59 (Q): CA 55.297 55.297 56.495 -1.198 RESID 59 (Q): CB 29.419 29.419 28.954 0.465 RESID 60 (A): N 126.737 126.737 130.632 -3.895 RESID 60 (A): HA 4.536 4.536 4.804 -0.268 RESID 60 (A): C 175.924 175.924 175.959 -0.035 RESID 60 (A): CA 50.682 50.682 48.683 1.999 RESID 60 (A): CB 18.173 18.173 19.490 -1.317 RESID 61 (P): HA 4.404 4.404 4.470 -0.066 RESID 61 (P): C 176.902 176.902 176.381 0.521 RESID 61 (P): CA 63.549 63.549 63.736 -0.187 RESID 61 (P): CB 31.981 31.981 32.056 -0.075 RESID 62 (N): N 116.490 116.490 114.958 1.532 RESID 62 (N): HA 4.600 4.600 4.628 -0.028 RESID 62 (N): C 174.942 174.942 175.170 -0.228 RESID 62 (N): CA 53.299 53.299 53.520 -0.222 RESID 62 (N): CB 38.021 38.021 38.171 -0.150 RESID 63 (R): N 120.117 120.117 119.594 0.523 RESID 63 (R): HA 4.361 4.361 4.600 -0.239 RESID 63 (R): C 175.853 175.853 174.655 1.198 RESID 63 (R): CA 55.555 55.555 54.566 0.989 RESID 63 (R): CB 31.085 31.085 32.807 -1.722 RESID 64 (R): N 123.061 123.061 120.948 2.113 RESID 64 (R): HA 4.300 4.300 4.472 -0.172 RESID 64 (R): C 175.995 175.995 176.479 -0.484 RESID 64 (R): CA 56.003 56.003 56.445 -0.442 RESID 64 (R): CB 30.480 30.480 30.517 -0.037 RESID 65 (R): N 123.698 123.698 122.688 1.010 RESID 65 (R): HA 4.576 4.576 4.291 0.285 RESID 65 (R): C 176.085 176.085 176.983 -0.898 RESID 65 (R): CA 55.448 55.448 57.886 -2.438 RESID 65 (R): CB 31.155 31.155 30.840 0.315 RESID 66 (I): N 120.928 120.928 119.633 1.295 RESID 66 (I): HA 4.435 4.435 4.219 0.216 RESID 66 (I): C 175.488 175.488 175.993 -0.505 RESID 66 (I): CA 60.214 60.214 61.094 -0.881 RESID 66 (I): CB 40.154 40.154 38.874 1.280 RESID 67 (S): N 119.534 119.534 123.074 -3.540 RESID 67 (S): HA 4.431 4.431 4.556 -0.125 RESID 67 (S): C 174.034 174.034 174.182 -0.148 RESID 67 (S): CA 58.599 58.599 58.144 0.455 RESID 67 (S): CB 63.499 63.499 63.224 0.275 RESID 68 (R): N 124.936 124.936 121.465 3.471 RESID 68 (R): HA 4.575 4.575 4.490 0.085 RESID 68 (R): C 175.967 175.967 174.209 1.758 RESID 68 (R): CA 55.454 55.454 55.556 -0.102 RESID 68 (R): CB 32.473 32.473 32.017 0.455 RESID 69 (E): N 136.462 136.462 124.867 11.595 RESID 69 (E): HA 4.505 4.505 4.285 0.220 RESID 69 (E): C 174.852 174.852 174.645 0.207 RESID 69 (E): CA 56.194 56.194 56.010 0.184 RESID 69 (E): CB 29.801 29.801 31.027 -1.226 RESID 70 (H): N 120.728 120.728 115.480 5.248 RESID 70 (H): HA 3.736 3.736 4.866 -1.130 RESID 70 (H): C 171.455 171.455 173.190 -1.735 RESID 70 (H): CA 54.574 54.574 54.171 0.403 RESID 70 (H): CB 31.116 31.116 32.310 -1.194 RESID 71 (G): N 108.698 108.698 107.308 1.390 RESID 71 (G): C 174.611 174.611 173.441 1.170 RESID 71 (G): CA 43.064 43.064 43.022 0.042 RESID 72 (R): N 123.350 123.350 116.960 6.390 RESID 72 (R): HA 4.195 4.195 4.302 -0.107 RESID 72 (R): C 178.495 178.495 176.107 2.388 RESID 72 (R): CA 60.196 60.196 57.545 2.651 RESID 72 (R): CB 30.822 30.822 31.270 -0.448 RESID 73 (T): N 103.467 103.467 107.704 -4.237 RESID 73 (T): HA 4.196 4.196 4.641 -0.445 RESID 73 (T): C 171.300 171.300 172.551 -1.251 RESID 73 (T): CA 59.336 59.336 61.934 -2.598 RESID 73 (T): CB 69.837 69.837 70.353 -0.516 RESID 74 (W): N 112.582 112.582 119.394 -6.812 RESID 74 (W): HA 5.707 5.707 5.488 0.219 RESID 74 (W): C 176.667 176.667 173.834 2.833 RESID 74 (W): CA 54.882 54.882 54.901 -0.019 RESID 74 (W): CB 32.860 32.860 31.863 0.997 RESID 75 (T): N 114.629 114.629 117.777 -3.148 RESID 75 (T): HA 4.594 4.594 4.666 -0.072 RESID 75 (T): C 170.237 170.237 172.971 -2.734 RESID 75 (T): CA 61.354 61.354 61.746 -0.392 RESID 75 (T): CB 69.887 69.887 71.820 -1.933 RESID 76 (K): N 130.596 130.596 128.987 1.609 RESID 76 (K): HA 5.722 5.722 5.113 0.609 RESID 76 (K): C 177.934 177.934 175.642 2.292 RESID 76 (K): CA 56.040 56.040 55.762 0.278 RESID 76 (K): CB 35.170 35.170 33.477 1.693 RESID 77 (L): N 128.006 128.006 129.966 -1.960 RESID 77 (L): HA 4.287 4.287 4.549 -0.262 RESID 77 (L): C 174.557 174.557 175.094 -0.537 RESID 77 (L): CA 55.298 55.298 53.694 1.605 RESID 77 (L): CB 46.100 46.100 44.164 1.936 RESID 78 (T): N 123.666 123.666 120.262 3.404 RESID 78 (T): HA 4.435 4.435 4.825 -0.390 RESID 78 (T): C 174.067 174.067 174.134 -0.067 RESID 78 (T): CA 62.500 62.500 61.517 0.983 RESID 78 (T): CB 67.902 67.902 69.842 -1.940 RESID 79 (Y): N 125.290 125.290 124.882 0.408 RESID 79 (Y): HA 4.952 4.952 4.617 0.335 RESID 79 (Y): C 176.523 176.523 177.269 -0.746 RESID 79 (Y): CA 59.379 59.379 58.194 1.185 RESID 79 (Y): CB 39.819 39.819 38.935 0.884 RESID 80 (A): N 121.971 121.971 122.443 -0.472 RESID 80 (A): HA 4.060 4.060 3.863 0.197 RESID 80 (A): C 177.255 177.255 176.876 0.379 RESID 80 (A): CA 53.930 53.930 53.870 0.060 RESID 80 (A): CB 19.186 19.186 17.142 2.045 RESID 81 (N): N 112.786 112.786 118.473 -5.687 RESID 81 (N): HA 5.097 5.097 4.980 0.117 RESID 81 (N): C 175.438 175.438 175.549 -0.111 RESID 81 (N): CA 51.488 51.488 52.234 -0.746 RESID 81 (N): CB 41.430 41.430 39.723 1.707 RESID 82 (H): N 123.560 123.560 121.275 2.285 RESID 82 (H): HA 4.287 4.287 4.576 -0.289 RESID 82 (H): C 176.494 176.494 176.166 0.328 RESID 82 (H): CA 59.091 59.091 58.380 0.711 RESID 82 (H): CB 28.563 28.563 29.859 -1.296 RESID 83 (S): N 114.623 114.623 115.924 -1.301 RESID 83 (S): HA 4.095 4.095 4.074 0.021 RESID 83 (S): C 177.619 177.619 176.765 0.854 RESID 83 (S): CA 61.637 61.637 61.602 0.035 RESID 83 (S): CB 61.644 61.644 62.583 -0.939 RESID 84 (S): N 120.863 120.863 117.044 3.819 RESID 84 (S): HA 3.935 3.935 4.361 -0.426 RESID 84 (S): C 173.466 173.466 175.747 -2.281 RESID 84 (S): CA 62.250 62.250 60.792 1.458 RESID 84 (S): CB 62.700 62.700 63.167 -0.467 RESID 85 (Y): N 122.263 122.263 123.763 -1.500 RESID 85 (Y): HA 3.769 3.769 4.152 -0.383 RESID 85 (Y): C 175.010 175.010 177.124 -2.114 RESID 85 (Y): CA 60.673 60.673 62.089 -1.416 RESID 85 (Y): CB 37.625 37.625 38.474 -0.849 RESID 86 (L): N 117.366 117.366 117.731 -0.365 RESID 86 (L): HA 3.537 3.537 3.966 -0.429 RESID 86 (L): C 179.942 179.942 178.337 1.605 RESID 86 (L): CA 57.269 57.269 57.108 0.161 RESID 86 (L): CB 41.694 41.694 40.968 0.726 RESID 87 (R): N 118.578 118.578 117.781 0.797 RESID 87 (R): HA 3.848 3.848 4.127 -0.279 RESID 87 (R): C 178.784 178.784 179.109 -0.325 RESID 87 (R): CA 57.441 57.441 58.820 -1.379 RESID 87 (R): CB 28.941 28.941 30.653 -1.712 RESID 88 (A): N 123.868 123.868 121.417 2.451 RESID 88 (A): HA 3.543 3.543 4.108 -0.565 RESID 88 (A): C 179.517 179.517 178.521 0.996 RESID 88 (A): CA 55.414 55.414 53.873 1.540 RESID 88 (A): CB 18.142 18.142 18.178 -0.036 RESID 89 (L): N 114.573 114.573 119.672 -5.099 RESID 89 (L): HA 3.924 3.924 4.197 -0.273 RESID 89 (L): C 180.088 180.088 175.898 4.190 RESID 89 (L): CA 57.417 57.417 53.739 3.678 RESID 89 (L): CB 41.886 41.886 41.989 -0.103 RESID 90 (R): N 116.735 116.735 119.510 -2.775 RESID 90 (R): HA 4.132 4.132 4.231 -0.099 RESID 90 (R): C 177.429 177.429 176.692 0.737 RESID 90 (R): CA 57.799 57.799 56.836 0.963 RESID 90 (R): CB 29.834 29.834 29.886 -0.052 RESID 91 (E): N 115.787 115.787 122.155 -6.368 RESID 91 (E): HA 4.147 4.147 4.382 -0.235 RESID 91 (E): C 176.303 176.303 175.879 0.424 RESID 91 (E): CA 55.336 55.336 55.561 -0.225 RESID 91 (E): CB 29.705 29.705 30.163 -0.458 RESID 92 (H): N 118.997 118.997 120.176 -1.179 RESID 92 (H): HA 4.271 4.271 4.498 -0.227 RESID 92 (H): C 176.823 176.823 175.612 1.211 RESID 92 (H): CA 59.453 59.453 56.435 3.018 RESID 92 (H): CB 30.812 30.812 28.003 2.809 RESID 93 (G): N 116.944 116.944 113.492 3.452 RESID 93 (G): C 174.512 174.512 174.811 -0.299 RESID 93 (G): CA 44.976 44.976 45.474 -0.498 RESID 94 (T): N 117.838 117.838 118.177 -0.339 RESID 94 (T): HA 4.059 4.059 4.289 -0.230 RESID 94 (T): C 172.656 172.656 173.201 -0.545 RESID 94 (T): CA 63.330 63.330 63.120 0.210 RESID 94 (T): CB 69.936 69.936 68.143 1.793 RESID 95 (I): N 124.155 124.155 126.569 -2.414 RESID 95 (I): HA 4.388 4.388 4.395 -0.007 RESID 95 (I): C 175.534 175.534 174.778 0.756 RESID 95 (I): CA 59.777 59.777 60.554 -0.777 RESID 95 (I): CB 35.990 35.990 39.632 -3.642 RESID 96 (Y): N 130.370 130.370 128.100 2.270 RESID 96 (Y): HA 4.563 4.563 4.774 -0.211 RESID 96 (Y): C 174.539 174.539 175.820 -1.281 RESID 96 (Y): CA 57.456 57.456 57.987 -0.531 RESID 96 (Y): CB 41.727 41.727 42.000 -0.273 RESID 97 (C): N 123.936 123.936 126.394 -2.458 RESID 97 (C): HA 3.658 3.658 4.066 -0.408 RESID 97 (C): C 175.798 175.798 174.984 0.814 RESID 97 (C): CA 60.821 60.821 60.385 0.436 RESID 97 (C): CB 25.479 25.479 26.438 -0.959 RESID 98 (G): N 103.268 103.268 106.259 -2.991 RESID 98 (G): C 173.270 173.270 173.034 0.236 RESID 98 (G): CA 45.312 45.312 44.800 0.512 RESID 99 (A): N 123.511 123.511 123.494 0.017 RESID 99 (A): HA 4.695 4.695 4.712 -0.017 RESID 99 (A): C 175.215 175.215 175.675 -0.460 RESID 99 (A): CA 50.778 50.778 50.808 -0.030 RESID 99 (A): CB 21.755 21.755 21.526 0.229 RESID 100 (A): N 124.957 124.957 125.131 -0.174 RESID 100 (A): HA 4.633 4.633 5.338 -0.705 RESID 100 (A): C 177.477 177.477 177.779 -0.302 RESID 100 (A): CA 51.523 51.523 51.564 -0.041 RESID 100 (A): CB 18.169 18.169 19.443 -1.274 RESID 101 (I): N 121.598 121.598 118.615 2.983 RESID 101 (I): HA 4.455 4.455 4.389 0.066 RESID 101 (I): C 175.956 175.956 175.257 0.699 RESID 101 (I): CA 59.964 59.964 59.904 0.060 RESID 101 (I): CB 39.835 39.835 39.054 0.781 RESID 102 (G): N 113.717 113.717 110.761 2.956 RESID 102 (G): C 172.857 172.857 172.231 0.626 RESID 102 (G): CA 42.444 42.444 43.507 -1.063 RESID 103 (C): HA 5.534 5.534 5.723 -0.189 RESID 103 (C): C 172.624 172.624 173.806 -1.182 RESID 103 (C): CA 58.703 58.703 55.692 3.011 RESID 103 (C): CB 27.343 27.343 31.031 -3.688 RESID 104 (V): N 118.519 118.519 118.636 -0.117 RESID 104 (V): HA 4.905 4.905 4.725 0.180 RESID 104 (V): C 172.705 172.705 173.774 -1.069 RESID 104 (V): CA 57.413 57.413 58.271 -0.858 RESID 104 (V): CB 33.103 33.103 33.724 -0.621 RESID 105 (P): HA 4.615 4.615 4.753 -0.138 RESID 105 (P): C 176.557 176.557 176.367 0.190 RESID 105 (P): CA 63.554 63.554 62.526 1.028 RESID 105 (P): CB 32.666 32.666 32.748 -0.082 RESID 106 (Y): N 121.923 121.923 122.227 -0.304 RESID 106 (Y): HA 3.830 3.830 4.243 -0.413 RESID 106 (Y): C 174.643 174.643 174.783 -0.140 RESID 106 (Y): CA 61.018 61.018 59.381 1.637 RESID 106 (Y): CB 39.387 39.387 38.004 1.383 RESID 107 (K): N 124.087 124.087 128.709 -4.622 RESID 107 (K): HA 4.181 4.181 4.451 -0.270 RESID 107 (K): C 176.443 176.443 176.406 0.037 RESID 107 (K): CA 54.777 54.777 54.543 0.234 RESID 107 (K): CB 35.925 35.925 33.335 2.590 RESID 108 (H): N 124.171 124.171 127.720 -3.549 RESID 108 (H): HA 3.960 3.960 3.996 -0.036 RESID 108 (H): C 176.998 176.998 176.382 0.616 RESID 108 (H): CA 59.599 59.599 60.738 -1.139 RESID 108 (H): CB 28.548 28.548 30.378 -1.830 RESID 109 (E): N 118.941 118.941 118.908 0.033 RESID 109 (E): HA 3.913 3.913 4.038 -0.125 RESID 109 (E): C 177.738 177.738 178.650 -0.912 RESID 109 (E): CA 59.337 59.337 58.692 0.645 RESID 109 (E): CB 28.719 28.719 28.633 0.086 RESID 110 (L): N 118.555 118.555 120.143 -1.588 RESID 110 (L): HA 4.001 4.001 4.087 -0.086 RESID 110 (L): C 177.872 177.872 178.248 -0.376 RESID 110 (L): CA 56.373 56.373 57.313 -0.940 RESID 110 (L): CB 41.955 41.955 41.622 0.333 RESID 111 (I): N 117.129 117.129 118.150 -1.021 RESID 111 (I): HA 2.970 2.970 3.177 -0.207 RESID 111 (I): C 178.773 178.773 178.390 0.383 RESID 111 (I): CA 62.738 62.738 63.620 -0.882 RESID 111 (I): CB 35.418 35.418 35.907 -0.490 RESID 112 (S): N 116.165 116.165 116.722 -0.557 RESID 112 (S): HA 4.000 4.000 4.099 -0.099 RESID 112 (S): C 176.313 176.313 175.835 0.478 RESID 112 (S): CA 61.433 61.433 61.167 0.266 RESID 112 (S): CB 62.188 62.188 63.123 -0.935 RESID 113 (E): N 120.732 120.732 120.730 0.002 RESID 113 (E): HA 3.986 3.986 3.918 0.068 RESID 113 (E): C 178.799 178.799 179.229 -0.430 RESID 113 (E): CA 58.521 58.521 58.868 -0.347 RESID 113 (E): CB 29.382 29.382 29.691 -0.309 RESID 114 (L): N 119.452 119.452 119.778 -0.326 RESID 114 (L): HA 3.723 3.723 3.920 -0.197 RESID 114 (L): C 179.184 179.184 178.848 0.336 RESID 114 (L): CA 56.684 56.684 57.394 -0.710 RESID 114 (L): CB 39.987 39.987 41.693 -1.706 RESID 115 (S): N 112.708 112.708 112.187 0.521 RESID 115 (S): HA 4.615 4.615 4.316 0.299 RESID 115 (S): C 174.994 174.994 175.126 -0.132 RESID 115 (S): CA 59.706 59.706 59.891 -0.184 RESID 115 (S): CB 63.512 63.512 62.906 0.606 RESID 116 (R): N 121.600 121.600 119.496 2.104 RESID 116 (R): HA 4.241 4.241 3.729 0.512 RESID 116 (R): C 176.893 176.893 176.438 0.455 RESID 116 (R): CA 57.022 57.022 57.336 -0.314 RESID 116 (R): CB 30.163 30.163 29.637 0.525 RESID 117 (E): N 120.450 120.450 121.340 -0.890 RESID 117 (E): HA 4.240 4.240 4.000 0.240 RESID 117 (E): C 177.260 177.260 176.521 0.739 RESID 117 (E): CA 57.042 57.042 56.535 0.507 RESID 117 (E): CB 29.763 29.763 27.924 1.839 RESID 118 (G): N 108.905 108.905 112.843 -3.938 RESID 118 (G): C 174.225 174.225 174.340 -0.115 RESID 118 (G): CA 45.383 45.383 44.694 0.689 RESID 119 (H): N 117.625 117.625 115.571 2.054 RESID 119 (H): HA 4.659 4.659 4.081 0.578 RESID 119 (H): C 174.439 174.439 174.600 -0.161 RESID 119 (H): CA 55.413 55.413 56.843 -1.431 RESID 119 (H): CB 28.904 28.904 27.513 1.391 RESID 120 (H): N 119.015 119.015 120.580 -1.565 RESID 120 (H): HA 4.672 4.672 4.455 0.217 RESID 120 (H): C 174.259 174.259 175.607 -1.348 RESID 120 (H): CA 55.321 55.321 57.610 -2.289 RESID 120 (H): CB 29.098 29.098 29.699 -0.601 RESID 121 (H): N 119.872 119.872 123.380 -3.508 RESID 121 (H): HA 4.680 4.680 4.245 0.435 RESID 121 (H): C 174.245 174.245 174.038 0.207 RESID 121 (H): CA 55.389 55.389 57.048 -1.659 RESID 121 (H): CB 29.259 29.259 28.772 0.487 RESID 122 (H): N 120.597 120.597 117.975 2.622 RESID 122 (H): HA 4.687 4.687 4.406 0.281 RESID 122 (H): C 174.101 174.101 174.478 -0.377 RESID 122 (H): CA 55.386 55.386 56.558 -1.172 RESID 122 (H): CB 29.349 29.349 30.418 -1.069 RESID 123 (H): N 120.680 120.680 118.996 1.684 RESID 123 (H): HA 4.656 4.656 4.524 0.132 RESID 123 (H): C 173.591 173.591 174.170 -0.579 RESID 123 (H): CA 55.563 55.563 55.381 0.182 RESID 123 (H): CB 29.456 29.456 29.834 -0.378 N HA C CA CB H RESID 3 (L): 0.283 0.256 0.936 0.069 -0.009 ----- RESID 4 (G): 4.849 ----- 1.451 1.113 ----- ----- RESID 5 (S): 0.008 -0.185 -0.447 0.448 -0.287 ----- RESID 6 (E): -2.209 0.156 0.074 -1.411 0.676 ----- RESID 7 (S): 1.785 0.051 1.450 0.616 0.698 ----- RESID 8 (E): 4.164 0.375 1.509 -0.585 1.942 ----- RESID 9 (T): 0.423 -0.056 -0.320 -0.109 2.264 ----- RESID 10 (G): -0.728 ----- -0.941 -0.075 ----- ----- RESID 11 (N): -1.744 -0.609 0.830 -0.095 0.553 ----- RESID 12 (A): 0.716 0.401 1.960 -0.068 -0.729 ----- RESID 13 (V): -0.530 0.098 1.440 -0.612 -0.466 ----- RESID 14 (V): -2.572 0.342 -0.691 0.094 1.685 ----- RESID 15 (V): -0.053 0.208 0.766 -0.278 1.105 ----- RESID 16 (F): 0.954 0.936 0.154 0.791 0.309 ----- RESID 17 (G): 1.128 ----- 0.324 -0.378 ----- ----- RESID 18 (Y): -2.690 -0.280 0.262 -2.312 0.141 ----- RESID 19 (R): -1.034 -0.313 1.338 0.631 -2.789 ----- RESID 20 (E): 2.947 -0.207 5.365 2.347 1.308 ----- RESID 21 (A): -7.561 -0.038 1.519 1.774 -0.867 ----- RESID 22 (I): -7.322 0.734 -0.383 -1.258 1.671 ----- RESID 23 (T): -0.391 -0.465 -1.194 1.105 1.190 ----- RESID 24 (K): -0.642 -0.369 -0.747 1.973 -0.116 ----- RESID 25 (Q): -0.574 -0.171 0.068 1.120 -0.744 ----- RESID 26 (I): 0.428 0.322 0.426 -1.704 -2.477 ----- RESID 27 (L): -2.170 -0.141 -0.153 -0.002 -0.036 ----- RESID 28 (A): -0.488 -0.384 1.150 0.335 -0.072 ----- RESID 29 (Y): 2.103 -0.387 0.958 0.415 -1.103 ----- RESID 30 (F): -2.654 -0.580 2.817 2.021 -0.758 ----- RESID 31 (A): 3.062 0.081 -0.037 -0.434 -0.552 ----- RESID 32 (Q): -2.861 0.029 0.038 -1.152 0.607 ----- RESID 33 (F): -2.177 0.237 -0.281 -3.165 -2.591 ----- RESID 34 (G): 2.911 ----- -1.960 -0.554 ----- ----- RESID 35 (E): -1.861 -0.078 -0.046 -0.009 0.609 ----- RESID 36 (I): ----- 0.451 0.542 -2.179 3.152 ----- RESID 37 (L): 7.761 -0.216 0.799 4.180 -1.315 ----- RESID 38 (E): 0.650 0.196 -0.957 -0.515 -0.502 ----- RESID 39 (D): -1.685 -0.075 2.427 -1.896 -1.313 ----- RESID 40 (L): 4.261 -0.138 3.221 0.120 -2.213 ----- RESID 41 (E): -3.438 -0.462 2.484 2.155 -1.352 ----- RESID 42 (S): 0.308 -0.530 1.127 3.087 -0.940 ----- RESID 43 (E): -7.562 -0.037 -0.458 0.114 1.195 ----- RESID 44 (L): -1.860 -0.134 0.757 0.203 -1.285 ----- RESID 45 (G): -0.176 ----- -0.303 0.904 ----- ----- RESID 46 (D): 0.045 0.391 0.459 -1.704 0.458 ----- RESID 47 (T): 2.189 -0.122 0.030 0.328 0.408 ----- RESID 48 (E): -0.361 0.052 -0.282 -1.916 -0.044 ----- RESID 49 (T): 1.766 -0.340 -0.238 -0.909 0.351 ----- RESID 50 (M): 2.348 0.014 0.092 -1.487 -0.672 ----- RESID 51 (R): 3.999 -0.312 0.227 1.007 -0.784 ----- RESID 52 (T): 4.686 0.439 -0.266 -2.146 1.476 ----- RESID 53 (P): ----- -0.079 -0.629 1.092 -0.314 ----- RESID 54 (G): 2.662 ----- 1.335 0.525 ----- ----- RESID 55 (Y): 0.038 -0.116 1.264 1.921 -0.808 ----- RESID 56 (F): -0.837 -0.440 -1.431 1.378 -0.187 ----- RESID 57 (F): -1.898 0.016 -0.540 -0.668 0.064 ----- RESID 58 (Q): 3.333 0.647 0.985 0.072 0.750 ----- RESID 59 (Q): -4.074 -0.134 0.526 -1.198 0.465 ----- RESID 60 (A): -3.895 -0.268 -0.035 1.999 -1.317 ----- RESID 61 (P): ----- -0.066 0.521 -0.187 -0.075 ----- RESID 62 (N): 1.532 -0.028 -0.228 -0.222 -0.150 ----- RESID 63 (R): 0.523 -0.239 1.198 0.989 -1.722 ----- RESID 64 (R): 2.113 -0.172 -0.484 -0.442 -0.037 ----- RESID 65 (R): 1.010 0.285 -0.898 -2.438 0.315 ----- RESID 66 (I): 1.295 0.216 -0.505 -0.881 1.280 ----- RESID 67 (S): -3.540 -0.125 -0.148 0.455 0.275 ----- RESID 68 (R): 3.471 0.085 1.758 -0.102 0.455 ----- RESID 69 (E): 11.595 0.220 0.207 0.184 -1.226 ----- RESID 70 (H): 5.248 -1.130 -1.735 0.403 -1.194 ----- RESID 71 (G): 1.390 ----- 1.170 0.042 ----- ----- RESID 72 (R): 6.390 -0.107 2.388 2.651 -0.448 ----- RESID 73 (T): -4.237 -0.445 -1.251 -2.598 -0.516 ----- RESID 74 (W): -6.812 0.219 2.833 -0.019 0.997 ----- RESID 75 (T): -3.148 -0.072 -2.734 -0.392 -1.933 ----- RESID 76 (K): 1.609 0.609 2.292 0.278 1.693 ----- RESID 77 (L): -1.960 -0.262 -0.537 1.605 1.936 ----- RESID 78 (T): 3.404 -0.390 -0.067 0.983 -1.940 ----- RESID 79 (Y): 0.408 0.335 -0.746 1.185 0.884 ----- RESID 80 (A): -0.472 0.197 0.379 0.060 2.045 ----- RESID 81 (N): -5.687 0.117 -0.111 -0.746 1.707 ----- RESID 82 (H): 2.285 -0.289 0.328 0.711 -1.296 ----- RESID 83 (S): -1.301 0.021 0.854 0.035 -0.939 ----- RESID 84 (S): 3.819 -0.426 -2.281 1.458 -0.467 ----- RESID 85 (Y): -1.500 -0.383 -2.114 -1.416 -0.849 ----- RESID 86 (L): -0.365 -0.429 1.605 0.161 0.726 ----- RESID 87 (R): 0.797 -0.279 -0.325 -1.379 -1.712 ----- RESID 88 (A): 2.451 -0.565 0.996 1.540 -0.036 ----- RESID 89 (L): -5.099 -0.273 4.190 3.678 -0.103 ----- RESID 90 (R): -2.775 -0.099 0.737 0.963 -0.052 ----- RESID 91 (E): -6.368 -0.235 0.424 -0.225 -0.458 ----- RESID 92 (H): -1.179 -0.227 1.211 3.018 2.809 ----- RESID 93 (G): 3.452 ----- -0.299 -0.498 ----- ----- RESID 94 (T): -0.339 -0.230 -0.545 0.210 1.793 ----- RESID 95 (I): -2.414 -0.007 0.756 -0.777 -3.642 ----- RESID 96 (Y): 2.270 -0.211 -1.281 -0.531 -0.273 ----- RESID 97 (C): -2.458 -0.408 0.814 0.436 -0.959 ----- RESID 98 (G): -2.991 ----- 0.236 0.512 ----- ----- RESID 99 (A): 0.017 -0.017 -0.460 -0.030 0.229 ----- RESID 100 (A): -0.174 -0.705 -0.302 -0.041 -1.274 ----- RESID 101 (I): 2.983 0.066 0.699 0.060 0.781 ----- RESID 102 (G): 2.956 ----- 0.626 -1.063 ----- ----- RESID 103 (C): ----- -0.189 -1.182 3.011 -3.688 ----- RESID 104 (V): -0.117 0.180 -1.069 -0.858 -0.621 ----- RESID 105 (P): ----- -0.138 0.190 1.028 -0.082 ----- RESID 106 (Y): -0.304 -0.413 -0.140 1.637 1.383 ----- RESID 107 (K): -4.622 -0.270 0.037 0.234 2.590 ----- RESID 108 (H): -3.549 -0.036 0.616 -1.139 -1.830 ----- RESID 109 (E): 0.033 -0.125 -0.912 0.645 0.086 ----- RESID 110 (L): -1.588 -0.086 -0.376 -0.940 0.333 ----- RESID 111 (I): -1.021 -0.207 0.383 -0.882 -0.490 ----- RESID 112 (S): -0.557 -0.099 0.478 0.266 -0.935 ----- RESID 113 (E): 0.002 0.068 -0.430 -0.347 -0.309 ----- RESID 114 (L): -0.326 -0.197 0.336 -0.710 -1.706 ----- RESID 115 (S): 0.521 0.299 -0.132 -0.184 0.606 ----- RESID 116 (R): 2.104 0.512 0.455 -0.314 0.525 ----- RESID 117 (E): -0.890 0.240 0.739 0.507 1.839 ----- RESID 118 (G): -3.938 ----- -0.115 0.689 ----- ----- RESID 119 (H): 2.054 0.578 -0.161 -1.431 1.391 ----- RESID 120 (H): -1.565 0.217 -1.348 -2.289 -0.601 ----- RESID 121 (H): -3.508 0.435 0.207 -1.659 0.487 ----- RESID 122 (H): 2.622 0.281 -0.377 -1.172 -1.069 ----- RESID 123 (H): 1.684 0.132 -0.579 0.182 -0.378 ----- DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 116 Average Difference: 0.095 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 122 Average Difference: 0.015 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 122 Average Difference: -0.240 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 122 Average Difference: -0.058 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 111 Average Difference: 0.088 +/- 1.282 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.734 -0.567 RESID 2 (S): C 170.960 170.960 173.536 -2.576 RESID 2 (S): CA 57.139 57.139 58.204 -1.065 RESID 2 (S): CB 63.027 63.027 62.968 0.059 RESID 3 (L): N 123.102 123.102 127.060 -3.958 RESID 3 (L): HA 4.415 4.415 4.627 -0.212 RESID 3 (L): C 177.886 177.886 177.617 0.269 RESID 3 (L): CA 55.625 55.625 55.056 0.569 RESID 3 (L): CB 42.334 42.334 43.304 -0.971 RESID 4 (G): N 110.546 110.546 113.156 -2.610 RESID 4 (G): C 174.473 174.473 173.577 0.896 RESID 4 (G): CA 45.270 45.270 45.088 0.182 RESID 5 (S): N 115.839 115.839 112.401 3.438 RESID 5 (S): HA 4.472 4.472 4.187 0.285 RESID 5 (S): C 175.085 175.085 174.403 0.682 RESID 5 (S): CA 58.419 58.419 58.727 -0.308 RESID 5 (S): CB 63.648 63.648 63.626 0.022 RESID 6 (E): N 122.855 122.855 121.806 1.049 RESID 6 (E): HA 4.340 4.340 4.437 -0.097 RESID 6 (E): C 176.767 176.767 176.058 0.709 RESID 6 (E): CA 57.020 57.020 56.103 0.917 RESID 6 (E): CB 29.785 29.785 27.906 1.879 RESID 7 (S): N 116.046 116.046 114.699 1.347 RESID 7 (S): HA 4.444 4.444 4.683 -0.239 RESID 7 (S): C 174.946 174.946 174.769 0.177 RESID 7 (S): CA 58.587 58.587 57.623 0.964 RESID 7 (S): CB 63.645 63.645 65.075 -1.430 RESID 8 (E): N 122.758 122.758 119.831 2.927 RESID 8 (E): HA 4.372 4.372 4.096 0.276 RESID 8 (E): C 176.929 176.929 175.158 1.771 RESID 8 (E): CA 56.902 56.902 57.263 -0.361 RESID 8 (E): CB 29.837 29.837 28.416 1.421 RESID 9 (T): N 113.221 113.221 106.836 6.385 RESID 9 (T): HA 4.295 4.295 4.057 0.238 RESID 9 (T): C 175.371 175.371 175.241 0.130 RESID 9 (T): CA 62.279 62.279 62.688 -0.409 RESID 9 (T): CB 69.828 69.828 68.032 1.796 RESID 10 (G): N 110.774 110.774 109.181 1.593 RESID 10 (G): C 173.283 173.283 175.055 -1.772 RESID 10 (G): CA 45.731 45.731 45.921 -0.190 RESID 11 (N): N 116.215 116.215 119.683 -3.468 RESID 11 (N): HA 4.267 4.267 4.377 -0.110 RESID 11 (N): C 174.352 174.352 175.276 -0.924 RESID 11 (N): CA 52.467 52.467 54.980 -2.513 RESID 11 (N): CB 39.483 39.483 38.534 0.949 RESID 12 (A): N 121.979 121.979 121.171 0.808 RESID 12 (A): HA 5.985 5.985 5.053 0.932 RESID 12 (A): C 177.325 177.325 176.446 0.879 RESID 12 (A): CA 50.537 50.537 51.020 -0.484 RESID 12 (A): CB 21.830 21.830 20.115 1.715 RESID 13 (V): N 116.191 116.191 119.589 -3.398 RESID 13 (V): HA 5.326 5.326 4.980 0.346 RESID 13 (V): C 175.275 175.275 174.580 0.695 RESID 13 (V): CA 58.762 58.762 59.962 -1.200 RESID 13 (V): CB 35.161 35.161 35.090 0.071 RESID 14 (V): N 119.334 119.334 122.882 -3.548 RESID 14 (V): HA 5.238 5.238 4.683 0.555 RESID 14 (V): C 174.716 174.716 175.385 -0.669 RESID 14 (V): CA 61.296 61.296 61.321 -0.025 RESID 14 (V): CB 34.380 34.380 31.823 2.557 RESID 15 (V): N 127.812 127.812 128.824 -1.012 RESID 15 (V): HA 5.308 5.308 4.854 0.454 RESID 15 (V): C 176.256 176.256 175.583 0.673 RESID 15 (V): CA 60.155 60.155 61.058 -0.903 RESID 15 (V): CB 33.301 33.301 31.617 1.684 RESID 16 (F): N 122.243 122.243 121.574 0.669 RESID 16 (F): HA 5.919 5.919 5.873 0.046 RESID 16 (F): C 174.623 174.623 175.139 -0.516 RESID 16 (F): CA 56.135 56.135 55.101 1.034 RESID 16 (F): CB 42.093 42.093 42.288 -0.196 RESID 17 (G): N 106.894 106.894 107.208 -0.314 RESID 17 (G): C 174.023 174.023 173.716 0.307 RESID 17 (G): CA 44.961 44.961 45.295 -0.334 RESID 18 (Y): N 115.205 115.205 118.734 -3.529 RESID 18 (Y): HA 4.866 4.866 4.934 -0.068 RESID 18 (Y): C 173.847 173.847 173.429 0.418 RESID 18 (Y): CA 53.165 53.165 55.818 -2.653 RESID 18 (Y): CB 39.831 39.831 40.141 -0.310 RESID 19 (R): N 116.814 116.814 117.843 -1.029 RESID 19 (R): HA 4.455 4.455 4.532 -0.077 RESID 19 (R): C 177.198 177.198 175.988 1.210 RESID 19 (R): CA 54.928 54.928 54.476 0.452 RESID 19 (R): CB 30.721 30.721 33.106 -2.385 RESID 20 (E): N 125.261 125.261 123.026 2.235 RESID 20 (E): HA 4.057 4.057 4.316 -0.259 RESID 20 (E): C 180.643 180.643 175.466 5.177 RESID 20 (E): CA 59.529 59.529 57.181 2.348 RESID 20 (E): CB 29.863 29.863 28.018 1.845 RESID 21 (A): N 119.760 119.760 123.540 -3.780 RESID 21 (A): HA 4.354 4.354 4.514 -0.160 RESID 21 (A): C 179.291 179.291 177.187 2.104 RESID 21 (A): CA 54.680 54.680 52.585 2.095 RESID 21 (A): CB 19.410 19.410 20.733 -1.323 RESID 22 (I): N 109.751 109.751 113.268 -3.517 RESID 22 (I): HA 5.175 5.175 4.649 0.526 RESID 22 (I): C 175.636 175.636 175.712 -0.076 RESID 22 (I): CA 60.231 60.231 60.630 -0.400 RESID 22 (I): CB 38.445 38.445 38.885 -0.440 RESID 23 (T): N 118.763 118.763 118.168 0.595 RESID 23 (T): HA 3.375 3.375 3.968 -0.593 RESID 23 (T): C 175.159 175.159 176.373 -1.214 RESID 23 (T): CA 68.267 68.267 67.066 1.201 RESID 23 (T): CB 69.564 69.564 68.482 1.082 RESID 24 (K): N 118.723 118.723 116.940 1.783 RESID 24 (K): HA 3.663 3.663 4.096 -0.433 RESID 24 (K): C 178.421 178.421 177.368 1.053 RESID 24 (K): CA 61.054 61.054 58.263 2.791 RESID 24 (K): CB 31.781 31.781 31.006 0.775 RESID 25 (Q): N 118.276 118.276 117.230 1.046 RESID 25 (Q): HA 4.043 4.043 4.395 -0.352 RESID 25 (Q): C 179.248 179.248 178.133 1.115 RESID 25 (Q): CA 59.680 59.680 56.805 2.875 RESID 25 (Q): CB 28.245 28.245 29.731 -1.486 RESID 26 (I): N 122.000 122.000 121.433 0.567 RESID 26 (I): HA 3.769 3.769 3.430 0.339 RESID 26 (I): C 177.797 177.797 177.526 0.271 RESID 26 (I): CA 62.178 62.178 63.999 -1.821 RESID 26 (I): CB 35.591 35.591 38.050 -2.459 RESID 27 (L): N 119.685 119.685 121.442 -1.757 RESID 27 (L): HA 3.918 3.918 4.094 -0.176 RESID 27 (L): C 178.173 178.173 178.113 0.060 RESID 27 (L): CA 58.307 58.307 57.858 0.449 RESID 27 (L): CB 41.087 41.087 41.648 -0.561 RESID 28 (A): N 118.927 118.927 120.230 -1.303 RESID 28 (A): HA 3.862 3.862 4.040 -0.178 RESID 28 (A): C 179.693 179.693 178.567 1.126 RESID 28 (A): CA 54.902 54.902 54.766 0.136 RESID 28 (A): CB 18.116 18.116 18.082 0.034 RESID 29 (Y): N 119.687 119.687 117.173 2.514 RESID 29 (Y): HA 3.922 3.922 4.312 -0.390 RESID 29 (Y): C 178.234 178.234 177.418 0.816 RESID 29 (Y): CA 61.136 61.136 60.678 0.458 RESID 29 (Y): CB 38.376 38.376 39.981 -1.605 RESID 30 (F): N 115.353 115.353 118.536 -3.183 RESID 30 (F): HA 3.929 3.929 4.586 -0.657 RESID 30 (F): C 180.031 180.031 176.790 3.241 RESID 30 (F): CA 61.815 61.815 59.852 1.963 RESID 30 (F): CB 37.951 37.951 38.758 -0.807 RESID 31 (A): N 125.929 125.929 122.623 3.306 RESID 31 (A): HA 4.462 4.462 3.998 0.464 RESID 31 (A): C 178.235 178.235 178.716 -0.481 RESID 31 (A): CA 53.794 53.794 54.987 -1.193 RESID 31 (A): CB 17.482 17.482 18.054 -0.572 RESID 32 (Q): N 113.541 113.541 118.609 -5.068 RESID 32 (Q): HA 3.956 3.956 4.079 -0.123 RESID 32 (Q): C 177.465 177.465 177.941 -0.476 RESID 32 (Q): CA 56.959 56.959 58.358 -1.399 RESID 32 (Q): CB 29.085 29.085 28.241 0.845 RESID 33 (F): N 114.638 114.638 117.057 -2.419 RESID 33 (F): HA 4.650 4.650 4.570 0.080 RESID 33 (F): C 175.848 175.848 176.395 -0.547 RESID 33 (F): CA 57.066 57.066 59.617 -2.551 RESID 33 (F): CB 37.930 37.930 40.950 -3.020 RESID 34 (G): N 106.452 106.452 106.048 0.404 RESID 34 (G): C 170.428 170.428 172.382 -1.954 RESID 34 (G): CA 44.564 44.564 45.209 -0.645 RESID 35 (E): N 118.228 118.228 120.161 -1.933 RESID 35 (E): HA 4.166 4.166 4.334 -0.168 RESID 35 (E): C 175.939 175.939 176.424 -0.485 RESID 35 (E): CA 57.385 57.385 56.603 0.782 RESID 35 (E): CB 30.115 30.115 30.175 -0.060 RESID 36 (I): HA 4.564 4.564 3.872 0.692 RESID 36 (I): C 176.530 176.530 175.503 1.027 RESID 36 (I): CA 59.847 59.847 62.200 -2.353 RESID 36 (I): CB 41.594 41.594 38.385 3.209 RESID 37 (L): N 125.464 125.464 116.260 9.204 RESID 37 (L): HA 4.089 4.089 4.318 -0.229 RESID 37 (L): C 178.470 178.470 176.894 1.576 RESID 37 (L): CA 57.114 57.114 53.453 3.661 RESID 37 (L): CB 42.176 42.176 44.247 -2.071 RESID 38 (E): N 120.405 120.405 119.051 1.354 RESID 38 (E): HA 4.179 4.179 4.092 0.087 RESID 38 (E): C 175.620 175.620 176.569 -0.949 RESID 38 (E): CA 58.630 58.630 57.845 0.785 RESID 38 (E): CB 29.551 29.551 30.269 -0.718 RESID 39 (D): N 117.746 117.746 118.687 -0.941 RESID 39 (D): HA 4.502 4.502 4.519 -0.017 RESID 39 (D): C 176.811 176.811 175.149 1.662 RESID 39 (D): CA 53.870 53.870 55.096 -1.226 RESID 39 (D): CB 40.381 40.381 41.649 -1.268 RESID 40 (L): N 127.180 127.180 124.872 2.308 RESID 40 (L): HA 4.310 4.310 4.554 -0.244 RESID 40 (L): C 177.950 177.950 175.249 2.701 RESID 40 (L): CA 55.104 55.104 54.959 0.145 RESID 40 (L): CB 41.706 41.706 43.872 -2.166 RESID 41 (E): N 120.599 120.599 126.769 -6.170 RESID 41 (E): HA 3.930 3.930 4.202 -0.272 RESID 41 (E): C 178.353 178.353 176.299 2.054 RESID 41 (E): CA 59.238 59.238 57.573 1.665 RESID 41 (E): CB 29.391 29.391 30.364 -0.973 RESID 42 (S): N 114.356 114.356 115.114 -0.758 RESID 42 (S): HA 4.209 4.209 4.408 -0.199 RESID 42 (S): C 175.221 175.221 173.664 1.557 RESID 42 (S): CA 60.331 60.331 58.539 1.792 RESID 42 (S): CB 62.849 62.849 63.895 -1.046 RESID 43 (E): N 119.711 119.711 119.437 0.274 RESID 43 (E): HA 4.286 4.286 4.046 0.240 RESID 43 (E): C 176.893 176.893 175.609 1.284 RESID 43 (E): CA 57.593 57.593 56.543 1.050 RESID 43 (E): CB 30.441 30.441 29.076 1.365 RESID 44 (L): N 117.788 117.788 119.041 -1.253 RESID 44 (L): HA 4.354 4.354 3.836 0.518 RESID 44 (L): C 177.944 177.944 177.247 0.697 RESID 44 (L): CA 54.941 54.941 56.231 -1.290 RESID 44 (L): CB 42.375 42.375 40.403 1.972 RESID 45 (G): N 108.349 108.349 106.183 2.166 RESID 45 (G): C 173.791 173.791 174.962 -1.171 RESID 45 (G): CA 45.637 45.637 46.243 -0.606 RESID 46 (D): N 119.869 119.869 120.589 -0.720 RESID 46 (D): HA 4.689 4.689 4.448 0.241 RESID 46 (D): C 176.628 176.628 176.812 -0.184 RESID 46 (D): CA 54.021 54.021 54.730 -0.709 RESID 46 (D): CB 41.096 41.096 40.369 0.727 RESID 47 (T): N 113.962 113.962 115.022 -1.060 RESID 47 (T): HA 4.258 4.258 3.964 0.294 RESID 47 (T): C 175.277 175.277 173.920 1.357 RESID 47 (T): CA 62.715 62.715 62.950 -0.235 RESID 47 (T): CB 69.504 69.504 68.274 1.230 RESID 48 (E): N 121.748 121.748 118.231 3.517 RESID 48 (E): HA 4.235 4.235 4.420 -0.185 RESID 48 (E): C 177.221 177.221 176.260 0.961 RESID 48 (E): CA 57.505 57.505 57.196 0.309 RESID 48 (E): CB 29.718 29.718 31.208 -1.490 RESID 49 (T): N 113.781 113.781 111.639 2.142 RESID 49 (T): HA 4.160 4.160 4.435 -0.275 RESID 49 (T): C 174.979 174.979 174.171 0.808 RESID 49 (T): CA 62.989 62.989 61.980 1.009 RESID 49 (T): CB 69.198 69.198 70.422 -1.224 RESID 50 (M): N 121.133 121.133 122.255 -1.122 RESID 50 (M): HA 4.295 4.295 4.379 -0.084 RESID 50 (M): C 175.846 175.846 174.106 1.740 RESID 50 (M): CA 55.981 55.981 54.946 1.035 RESID 50 (M): CB 32.549 32.549 32.990 -0.441 RESID 51 (R): N 120.641 120.641 115.167 5.474 RESID 51 (R): HA 4.338 4.338 4.575 -0.237 RESID 51 (R): C 176.213 176.213 174.906 1.307 RESID 51 (R): CA 55.879 55.879 54.453 1.426 RESID 51 (R): CB 30.606 30.606 32.440 -1.834 RESID 52 (T): N 116.663 116.663 112.893 3.770 RESID 52 (T): HA 4.564 4.564 4.310 0.254 RESID 52 (T): C 172.814 172.814 173.658 -0.844 RESID 52 (T): CA 59.828 59.828 62.825 -2.997 RESID 52 (T): CB 69.498 69.498 67.689 1.809 RESID 53 (P): HA 4.340 4.340 4.418 -0.078 RESID 53 (P): C 177.518 177.518 176.396 1.122 RESID 53 (P): CA 63.990 63.990 63.571 0.419 RESID 53 (P): CB 31.917 31.917 32.207 -0.290 RESID 54 (G): N 108.804 108.804 105.799 3.005 RESID 54 (G): C 174.121 174.121 173.087 1.034 RESID 54 (G): CA 45.369 45.369 44.766 0.603 RESID 55 (Y): N 119.872 119.872 119.494 0.378 RESID 55 (Y): HA 4.360 4.360 4.807 -0.447 RESID 55 (Y): C 175.550 175.550 174.877 0.673 RESID 55 (Y): CA 58.508 58.508 56.344 2.164 RESID 55 (Y): CB 38.907 38.907 41.269 -2.362 RESID 56 (F): N 121.248 121.248 121.879 -0.631 RESID 56 (F): HA 4.429 4.429 4.618 -0.189 RESID 56 (F): C 175.354 175.354 177.202 -1.848 RESID 56 (F): CA 58.138 58.138 58.337 -0.199 RESID 56 (F): CB 39.513 39.513 39.495 0.018 RESID 57 (F): N 121.226 121.226 120.645 0.581 RESID 57 (F): HA 4.473 4.473 4.648 -0.175 RESID 57 (F): C 175.182 175.182 176.233 -1.051 RESID 57 (F): CA 57.826 57.826 58.548 -0.722 RESID 57 (F): CB 39.529 39.529 39.248 0.281 RESID 58 (Q): N 121.160 121.160 117.773 3.387 RESID 58 (Q): HA 4.232 4.232 3.651 0.581 RESID 58 (Q): C 175.287 175.287 174.170 1.117 RESID 58 (Q): CA 55.406 55.406 56.155 -0.749 RESID 58 (Q): CB 29.477 29.477 29.343 0.133 RESID 59 (Q): N 120.923 120.923 119.701 1.222 RESID 59 (Q): HA 4.286 4.286 4.455 -0.169 RESID 59 (Q): C 175.318 175.318 174.656 0.662 RESID 59 (Q): CA 55.297 55.297 56.122 -0.825 RESID 59 (Q): CB 29.419 29.419 29.961 -0.542 RESID 60 (A): N 126.737 126.737 122.933 3.804 RESID 60 (A): HA 4.536 4.536 4.183 0.353 RESID 60 (A): C 175.924 175.924 176.302 -0.378 RESID 60 (A): CA 50.682 50.682 52.141 -1.459 RESID 60 (A): CB 18.173 18.173 17.876 0.297 RESID 61 (P): HA 4.404 4.404 4.179 0.225 RESID 61 (P): C 176.902 176.902 177.435 -0.533 RESID 61 (P): CA 63.549 63.549 64.669 -1.120 RESID 61 (P): CB 31.981 31.981 31.811 0.170 RESID 62 (N): N 116.490 116.490 113.566 2.924 RESID 62 (N): HA 4.600 4.600 4.629 -0.029 RESID 62 (N): C 174.942 174.942 175.404 -0.462 RESID 62 (N): CA 53.299 53.299 53.598 -0.299 RESID 62 (N): CB 38.021 38.021 38.196 -0.175 RESID 63 (R): N 120.117 120.117 119.598 0.519 RESID 63 (R): HA 4.361 4.361 4.629 -0.268 RESID 63 (R): C 175.853 175.853 175.019 0.834 RESID 63 (R): CA 55.555 55.555 54.196 1.359 RESID 63 (R): CB 31.085 31.085 32.628 -1.543 RESID 64 (R): N 123.061 123.061 121.441 1.620 RESID 64 (R): HA 4.300 4.300 4.702 -0.402 RESID 64 (R): C 175.995 175.995 177.119 -1.124 RESID 64 (R): CA 56.003 56.003 55.096 0.906 RESID 64 (R): CB 30.480 30.480 30.080 0.400 RESID 65 (R): N 123.698 123.698 124.210 -0.512 RESID 65 (R): HA 4.576 4.576 4.125 0.451 RESID 65 (R): C 176.085 176.085 177.294 -1.209 RESID 65 (R): CA 55.448 55.448 57.788 -2.340 RESID 65 (R): CB 31.155 31.155 29.502 1.653 RESID 66 (I): N 120.928 120.928 118.787 2.141 RESID 66 (I): HA 4.435 4.435 3.950 0.485 RESID 66 (I): C 175.488 175.488 175.581 -0.093 RESID 66 (I): CA 60.214 60.214 62.756 -2.542 RESID 66 (I): CB 40.154 40.154 38.425 1.729 RESID 67 (S): N 119.534 119.534 112.093 7.441 RESID 67 (S): HA 4.431 4.431 4.182 0.249 RESID 67 (S): C 174.034 174.034 173.375 0.659 RESID 67 (S): CA 58.599 58.599 59.525 -0.926 RESID 67 (S): CB 63.499 63.499 62.466 1.033 RESID 68 (R): N 124.936 124.936 119.590 5.346 RESID 68 (R): HA 4.575 4.575 4.525 0.050 RESID 68 (R): C 175.967 175.967 174.796 1.171 RESID 68 (R): CA 55.454 55.454 54.800 0.654 RESID 68 (R): CB 32.473 32.473 33.029 -0.555 RESID 69 (E): N 136.462 136.462 124.017 12.445 RESID 69 (E): HA 4.505 4.505 4.216 0.289 RESID 69 (E): C 174.852 174.852 175.531 -0.679 RESID 69 (E): CA 56.194 56.194 56.413 -0.218 RESID 69 (E): CB 29.801 29.801 30.552 -0.751 RESID 70 (H): N 120.728 120.728 118.346 2.382 RESID 70 (H): HA 3.736 3.736 4.882 -1.146 RESID 70 (H): C 171.455 171.455 173.394 -1.939 RESID 70 (H): CA 54.574 54.574 53.639 0.935 RESID 70 (H): CB 31.116 31.116 32.485 -1.369 RESID 71 (G): N 108.698 108.698 107.364 1.334 RESID 71 (G): C 174.611 174.611 172.830 1.781 RESID 71 (G): CA 43.064 43.064 42.429 0.635 RESID 72 (R): N 123.350 123.350 118.911 4.439 RESID 72 (R): HA 4.195 4.195 4.239 -0.044 RESID 72 (R): C 178.495 178.495 176.674 1.821 RESID 72 (R): CA 60.196 60.196 58.617 1.579 RESID 72 (R): CB 30.822 30.822 30.613 0.209 RESID 73 (T): N 103.467 103.467 106.135 -2.668 RESID 73 (T): HA 4.196 4.196 4.166 0.030 RESID 73 (T): C 171.300 171.300 172.532 -1.232 RESID 73 (T): CA 59.336 59.336 60.810 -1.474 RESID 73 (T): CB 69.837 69.837 69.622 0.215 RESID 74 (W): N 112.582 112.582 119.337 -6.755 RESID 74 (W): HA 5.707 5.707 6.093 -0.386 RESID 74 (W): C 176.667 176.667 173.857 2.810 RESID 74 (W): CA 54.882 54.882 54.640 0.242 RESID 74 (W): CB 32.860 32.860 31.633 1.227 RESID 75 (T): N 114.629 114.629 116.683 -2.054 RESID 75 (T): HA 4.594 4.594 4.820 -0.226 RESID 75 (T): C 170.237 170.237 172.839 -2.602 RESID 75 (T): CA 61.354 61.354 60.755 0.599 RESID 75 (T): CB 69.887 69.887 71.593 -1.706 RESID 76 (K): N 130.596 130.596 129.256 1.340 RESID 76 (K): HA 5.722 5.722 5.313 0.409 RESID 76 (K): C 177.934 177.934 175.616 2.318 RESID 76 (K): CA 56.040 56.040 55.432 0.608 RESID 76 (K): CB 35.170 35.170 33.873 1.297 RESID 77 (L): N 128.006 128.006 128.776 -0.770 RESID 77 (L): HA 4.287 4.287 4.494 -0.207 RESID 77 (L): C 174.557 174.557 175.233 -0.676 RESID 77 (L): CA 55.298 55.298 53.860 1.438 RESID 77 (L): CB 46.100 46.100 43.662 2.438 RESID 78 (T): N 123.666 123.666 119.799 3.867 RESID 78 (T): HA 4.435 4.435 4.476 -0.041 RESID 78 (T): C 174.067 174.067 174.209 -0.142 RESID 78 (T): CA 62.500 62.500 61.773 0.727 RESID 78 (T): CB 67.902 67.902 69.169 -1.267 RESID 79 (Y): N 125.290 125.290 125.372 -0.082 RESID 79 (Y): HA 4.952 4.952 4.667 0.285 RESID 79 (Y): C 176.523 176.523 177.559 -1.036 RESID 79 (Y): CA 59.379 59.379 59.636 -0.257 RESID 79 (Y): CB 39.819 39.819 38.966 0.853 RESID 80 (A): N 121.971 121.971 122.219 -0.248 RESID 80 (A): HA 4.060 4.060 3.870 0.190 RESID 80 (A): C 177.255 177.255 177.507 -0.252 RESID 80 (A): CA 53.930 53.930 53.856 0.074 RESID 80 (A): CB 19.186 19.186 17.091 2.095 RESID 81 (N): N 112.786 112.786 118.949 -6.163 RESID 81 (N): HA 5.097 5.097 4.896 0.201 RESID 81 (N): C 175.438 175.438 175.652 -0.214 RESID 81 (N): CA 51.488 51.488 53.146 -1.658 RESID 81 (N): CB 41.430 41.430 39.226 2.204 RESID 82 (H): N 123.560 123.560 122.665 0.895 RESID 82 (H): HA 4.287 4.287 4.463 -0.176 RESID 82 (H): C 176.494 176.494 177.107 -0.613 RESID 82 (H): CA 59.091 59.091 59.164 -0.073 RESID 82 (H): CB 28.563 28.563 30.285 -1.722 RESID 83 (S): N 114.623 114.623 114.424 0.199 RESID 83 (S): HA 4.095 4.095 4.289 -0.194 RESID 83 (S): C 177.619 177.619 176.160 1.459 RESID 83 (S): CA 61.637 61.637 61.197 0.440 RESID 83 (S): CB 61.644 61.644 62.862 -1.218 RESID 84 (S): N 120.863 120.863 115.977 4.886 RESID 84 (S): HA 3.935 3.935 4.435 -0.500 RESID 84 (S): C 173.466 173.466 176.163 -2.697 RESID 84 (S): CA 62.250 62.250 60.380 1.870 RESID 84 (S): CB 62.700 62.700 63.403 -0.703 RESID 85 (Y): N 122.263 122.263 124.116 -1.853 RESID 85 (Y): HA 3.769 3.769 3.804 -0.035 RESID 85 (Y): C 175.010 175.010 176.708 -1.698 RESID 85 (Y): CA 60.673 60.673 61.492 -0.819 RESID 85 (Y): CB 37.625 37.625 38.280 -0.655 RESID 86 (L): N 117.366 117.366 117.137 0.229 RESID 86 (L): HA 3.537 3.537 3.814 -0.277 RESID 86 (L): C 179.942 179.942 179.230 0.712 RESID 86 (L): CA 57.269 57.269 57.581 -0.312 RESID 86 (L): CB 41.694 41.694 40.582 1.112 RESID 87 (R): N 118.578 118.578 118.224 0.354 RESID 87 (R): HA 3.848 3.848 4.058 -0.210 RESID 87 (R): C 178.784 178.784 178.251 0.533 RESID 87 (R): CA 57.441 57.441 58.950 -1.509 RESID 87 (R): CB 28.941 28.941 30.252 -1.311 RESID 88 (A): N 123.868 123.868 121.218 2.650 RESID 88 (A): HA 3.543 3.543 3.860 -0.317 RESID 88 (A): C 179.517 179.517 177.992 1.525 RESID 88 (A): CA 55.414 55.414 53.257 2.157 RESID 88 (A): CB 18.142 18.142 17.826 0.316 RESID 89 (L): N 114.573 114.573 119.160 -4.587 RESID 89 (L): HA 3.924 3.924 4.063 -0.139 RESID 89 (L): C 180.088 180.088 175.501 4.587 RESID 89 (L): CA 57.417 57.417 53.506 3.911 RESID 89 (L): CB 41.886 41.886 41.986 -0.100 RESID 90 (R): N 116.735 116.735 119.047 -2.312 RESID 90 (R): HA 4.132 4.132 4.168 -0.036 RESID 90 (R): C 177.429 177.429 176.159 1.270 RESID 90 (R): CA 57.799 57.799 56.837 0.962 RESID 90 (R): CB 29.834 29.834 29.310 0.524 RESID 91 (E): N 115.787 115.787 123.608 -7.821 RESID 91 (E): HA 4.147 4.147 4.432 -0.285 RESID 91 (E): C 176.303 176.303 176.655 -0.352 RESID 91 (E): CA 55.336 55.336 55.889 -0.553 RESID 91 (E): CB 29.705 29.705 30.080 -0.375 RESID 92 (H): N 118.997 118.997 119.787 -0.790 RESID 92 (H): HA 4.271 4.271 4.417 -0.146 RESID 92 (H): C 176.823 176.823 175.501 1.322 RESID 92 (H): CA 59.453 59.453 58.051 1.402 RESID 92 (H): CB 30.812 30.812 29.876 0.936 RESID 93 (G): N 116.944 116.944 107.339 9.605 RESID 93 (G): C 174.512 174.512 173.737 0.775 RESID 93 (G): CA 44.976 44.976 45.089 -0.113 RESID 94 (T): N 117.838 117.838 120.166 -2.328 RESID 94 (T): HA 4.059 4.059 4.590 -0.531 RESID 94 (T): C 172.656 172.656 173.317 -0.661 RESID 94 (T): CA 63.330 63.330 61.909 1.421 RESID 94 (T): CB 69.936 69.936 69.058 0.877 RESID 95 (I): N 124.155 124.155 126.611 -2.456 RESID 95 (I): HA 4.388 4.388 4.499 -0.111 RESID 95 (I): C 175.534 175.534 174.892 0.642 RESID 95 (I): CA 59.777 59.777 60.759 -0.982 RESID 95 (I): CB 35.990 35.990 39.181 -3.191 RESID 96 (Y): N 130.370 130.370 128.288 2.082 RESID 96 (Y): HA 4.563 4.563 4.818 -0.255 RESID 96 (Y): C 174.539 174.539 175.962 -1.423 RESID 96 (Y): CA 57.456 57.456 57.914 -0.458 RESID 96 (Y): CB 41.727 41.727 42.013 -0.286 RESID 97 (C): N 123.936 123.936 126.692 -2.756 RESID 97 (C): HA 3.658 3.658 3.991 -0.333 RESID 97 (C): C 175.798 175.798 175.043 0.755 RESID 97 (C): CA 60.821 60.821 60.123 0.698 RESID 97 (C): CB 25.479 25.479 26.778 -1.299 RESID 98 (G): N 103.268 103.268 105.789 -2.521 RESID 98 (G): C 173.270 173.270 172.831 0.439 RESID 98 (G): CA 45.312 45.312 44.959 0.353 RESID 99 (A): N 123.511 123.511 122.507 1.004 RESID 99 (A): HA 4.695 4.695 4.674 0.021 RESID 99 (A): C 175.215 175.215 175.441 -0.226 RESID 99 (A): CA 50.778 50.778 51.297 -0.519 RESID 99 (A): CB 21.755 21.755 21.699 0.056 RESID 100 (A): N 124.957 124.957 125.802 -0.845 RESID 100 (A): HA 4.633 4.633 5.338 -0.705 RESID 100 (A): C 177.477 177.477 177.782 -0.305 RESID 100 (A): CA 51.523 51.523 51.068 0.455 RESID 100 (A): CB 18.169 18.169 19.360 -1.190 RESID 101 (I): N 121.598 121.598 118.974 2.624 RESID 101 (I): HA 4.455 4.455 4.586 -0.131 RESID 101 (I): C 175.956 175.956 175.559 0.397 RESID 101 (I): CA 59.964 59.964 59.496 0.468 RESID 101 (I): CB 39.835 39.835 38.741 1.094 RESID 102 (G): N 113.717 113.717 112.969 0.748 RESID 102 (G): C 172.857 172.857 172.418 0.439 RESID 102 (G): CA 42.444 42.444 43.566 -1.122 RESID 103 (C): HA 5.534 5.534 5.522 0.012 RESID 103 (C): C 172.624 172.624 174.226 -1.602 RESID 103 (C): CA 58.703 58.703 56.214 2.489 RESID 103 (C): CB 27.343 27.343 28.812 -1.469 RESID 104 (V): N 118.519 118.519 119.594 -1.075 RESID 104 (V): HA 4.905 4.905 4.759 0.146 RESID 104 (V): C 172.705 172.705 174.169 -1.464 RESID 104 (V): CA 57.413 57.413 58.004 -0.591 RESID 104 (V): CB 33.103 33.103 33.352 -0.249 RESID 105 (P): HA 4.615 4.615 4.521 0.094 RESID 105 (P): C 176.557 176.557 175.992 0.565 RESID 105 (P): CA 63.554 63.554 63.050 0.505 RESID 105 (P): CB 32.666 32.666 32.296 0.370 RESID 106 (Y): N 121.923 121.923 123.914 -1.991 RESID 106 (Y): HA 3.830 3.830 4.284 -0.454 RESID 106 (Y): C 174.643 174.643 174.841 -0.198 RESID 106 (Y): CA 61.018 61.018 60.066 0.952 RESID 106 (Y): CB 39.387 39.387 38.751 0.636 RESID 107 (K): N 124.087 124.087 126.896 -2.809 RESID 107 (K): HA 4.181 4.181 4.454 -0.273 RESID 107 (K): C 176.443 176.443 176.019 0.424 RESID 107 (K): CA 54.777 54.777 54.108 0.669 RESID 107 (K): CB 35.925 35.925 35.343 0.582 RESID 108 (H): N 124.171 124.171 123.668 0.503 RESID 108 (H): HA 3.960 3.960 3.968 -0.008 RESID 108 (H): C 176.998 176.998 177.004 -0.006 RESID 108 (H): CA 59.599 59.599 58.926 0.673 RESID 108 (H): CB 28.548 28.548 29.213 -0.665 RESID 109 (E): N 118.941 118.941 120.352 -1.411 RESID 109 (E): HA 3.913 3.913 4.113 -0.200 RESID 109 (E): C 177.738 177.738 178.777 -1.039 RESID 109 (E): CA 59.337 59.337 58.557 0.780 RESID 109 (E): CB 28.719 28.719 29.076 -0.357 RESID 110 (L): N 118.555 118.555 121.116 -2.561 RESID 110 (L): HA 4.001 4.001 3.874 0.127 RESID 110 (L): C 177.872 177.872 178.081 -0.209 RESID 110 (L): CA 56.373 56.373 57.605 -1.232 RESID 110 (L): CB 41.955 41.955 41.493 0.462 RESID 111 (I): N 117.129 117.129 118.147 -1.018 RESID 111 (I): HA 2.970 2.970 3.217 -0.247 RESID 111 (I): C 178.773 178.773 178.211 0.562 RESID 111 (I): CA 62.738 62.738 63.777 -1.039 RESID 111 (I): CB 35.418 35.418 35.996 -0.578 RESID 112 (S): N 116.165 116.165 115.462 0.703 RESID 112 (S): HA 4.000 4.000 4.032 -0.032 RESID 112 (S): C 176.313 176.313 176.579 -0.266 RESID 112 (S): CA 61.433 61.433 62.283 -0.850 RESID 112 (S): CB 62.188 62.188 63.011 -0.823 RESID 113 (E): N 120.732 120.732 121.895 -1.163 RESID 113 (E): HA 3.986 3.986 3.967 0.019 RESID 113 (E): C 178.799 178.799 178.544 0.255 RESID 113 (E): CA 58.521 58.521 58.820 -0.299 RESID 113 (E): CB 29.382 29.382 29.125 0.257 RESID 114 (L): N 119.452 119.452 118.652 0.800 RESID 114 (L): HA 3.723 3.723 3.824 -0.101 RESID 114 (L): C 179.184 179.184 179.462 -0.278 RESID 114 (L): CA 56.684 56.684 57.563 -0.879 RESID 114 (L): CB 39.987 39.987 41.106 -1.119 RESID 115 (S): N 112.708 112.708 113.414 -0.706 RESID 115 (S): HA 4.615 4.615 4.403 0.212 RESID 115 (S): C 174.994 174.994 175.493 -0.499 RESID 115 (S): CA 59.706 59.706 60.668 -0.962 RESID 115 (S): CB 63.512 63.512 63.096 0.416 RESID 116 (R): N 121.600 121.600 120.414 1.186 RESID 116 (R): HA 4.241 4.241 4.322 -0.081 RESID 116 (R): C 176.893 176.893 175.982 0.911 RESID 116 (R): CA 57.022 57.022 56.744 0.278 RESID 116 (R): CB 30.163 30.163 31.157 -0.994 RESID 117 (E): N 120.450 120.450 116.116 4.334 RESID 117 (E): HA 4.240 4.240 4.028 0.212 RESID 117 (E): C 177.260 177.260 176.683 0.577 RESID 117 (E): CA 57.042 57.042 56.938 0.104 RESID 117 (E): CB 29.763 29.763 27.548 2.215 RESID 118 (G): N 108.905 108.905 107.037 1.868 RESID 118 (G): C 174.225 174.225 175.131 -0.906 RESID 118 (G): CA 45.383 45.383 45.453 -0.070 RESID 119 (H): N 117.625 117.625 120.847 -3.222 RESID 119 (H): HA 4.659 4.659 4.598 0.061 RESID 119 (H): C 174.439 174.439 174.525 -0.086 RESID 119 (H): CA 55.413 55.413 54.738 0.675 RESID 119 (H): CB 28.904 28.904 28.119 0.785 RESID 120 (H): N 119.015 119.015 124.152 -5.137 RESID 120 (H): HA 4.672 4.672 4.755 -0.083 RESID 120 (H): C 174.259 174.259 174.707 -0.448 RESID 120 (H): CA 55.321 55.321 55.895 -0.574 RESID 120 (H): CB 29.098 29.098 29.844 -0.746 RESID 121 (H): N 119.872 119.872 122.452 -2.580 RESID 121 (H): HA 4.680 4.680 4.703 -0.023 RESID 121 (H): C 174.245 174.245 173.162 1.083 RESID 121 (H): CA 55.389 55.389 55.911 -0.522 RESID 121 (H): CB 29.259 29.259 31.352 -2.094 RESID 122 (H): N 120.597 120.597 119.232 1.365 RESID 122 (H): HA 4.687 4.687 4.469 0.218 RESID 122 (H): C 174.101 174.101 174.465 -0.364 RESID 122 (H): CA 55.386 55.386 56.539 -1.153 RESID 122 (H): CB 29.349 29.349 31.845 -2.496 RESID 123 (H): N 120.680 120.680 119.820 0.860 RESID 123 (H): HA 4.656 4.656 4.851 -0.195 RESID 123 (H): C 173.591 173.591 175.264 -1.673 RESID 123 (H): CA 55.563 55.563 56.351 -0.788 RESID 123 (H): CB 29.456 29.456 30.625 -1.169 N HA C CA CB H RESID 3 (L): -3.958 -0.212 0.269 0.569 -0.971 ----- RESID 4 (G): -2.610 ----- 0.896 0.182 ----- ----- RESID 5 (S): 3.438 0.285 0.682 -0.308 0.022 ----- RESID 6 (E): 1.049 -0.097 0.709 0.917 1.879 ----- RESID 7 (S): 1.347 -0.239 0.177 0.964 -1.430 ----- RESID 8 (E): 2.927 0.276 1.771 -0.361 1.421 ----- RESID 9 (T): 6.385 0.238 0.130 -0.409 1.796 ----- RESID 10 (G): 1.593 ----- -1.772 -0.190 ----- ----- RESID 11 (N): -3.468 -0.110 -0.924 -2.513 0.949 ----- RESID 12 (A): 0.808 0.932 0.879 -0.484 1.715 ----- RESID 13 (V): -3.398 0.346 0.695 -1.200 0.071 ----- RESID 14 (V): -3.548 0.555 -0.669 -0.025 2.557 ----- RESID 15 (V): -1.012 0.454 0.673 -0.903 1.684 ----- RESID 16 (F): 0.669 0.046 -0.516 1.034 -0.196 ----- RESID 17 (G): -0.314 ----- 0.307 -0.334 ----- ----- RESID 18 (Y): -3.529 -0.068 0.418 -2.653 -0.310 ----- RESID 19 (R): -1.029 -0.077 1.210 0.452 -2.385 ----- RESID 20 (E): 2.235 -0.259 5.177 2.348 1.845 ----- RESID 21 (A): -3.780 -0.160 2.104 2.095 -1.323 ----- RESID 22 (I): -3.517 0.526 -0.076 -0.400 -0.440 ----- RESID 23 (T): 0.595 -0.593 -1.214 1.201 1.082 ----- RESID 24 (K): 1.783 -0.433 1.053 2.791 0.775 ----- RESID 25 (Q): 1.046 -0.352 1.115 2.875 -1.486 ----- RESID 26 (I): 0.567 0.339 0.271 -1.821 -2.459 ----- RESID 27 (L): -1.757 -0.176 0.060 0.449 -0.561 ----- RESID 28 (A): -1.303 -0.178 1.126 0.136 0.034 ----- RESID 29 (Y): 2.514 -0.390 0.816 0.458 -1.605 ----- RESID 30 (F): -3.183 -0.657 3.241 1.963 -0.807 ----- RESID 31 (A): 3.306 0.464 -0.481 -1.193 -0.572 ----- RESID 32 (Q): -5.068 -0.123 -0.476 -1.399 0.845 ----- RESID 33 (F): -2.419 0.080 -0.547 -2.551 -3.020 ----- RESID 34 (G): 0.404 ----- -1.954 -0.645 ----- ----- RESID 35 (E): -1.933 -0.168 -0.485 0.782 -0.060 ----- RESID 36 (I): ----- 0.692 1.027 -2.353 3.209 ----- RESID 37 (L): 9.204 -0.229 1.576 3.661 -2.071 ----- RESID 38 (E): 1.354 0.087 -0.949 0.785 -0.718 ----- RESID 39 (D): -0.941 -0.017 1.662 -1.226 -1.268 ----- RESID 40 (L): 2.308 -0.244 2.701 0.145 -2.166 ----- RESID 41 (E): -6.170 -0.272 2.054 1.665 -0.973 ----- RESID 42 (S): -0.758 -0.199 1.557 1.792 -1.046 ----- RESID 43 (E): 0.274 0.240 1.284 1.050 1.365 ----- RESID 44 (L): -1.253 0.518 0.697 -1.290 1.972 ----- RESID 45 (G): 2.166 ----- -1.171 -0.606 ----- ----- RESID 46 (D): -0.720 0.241 -0.184 -0.709 0.727 ----- RESID 47 (T): -1.060 0.294 1.357 -0.235 1.230 ----- RESID 48 (E): 3.517 -0.185 0.961 0.309 -1.490 ----- RESID 49 (T): 2.142 -0.275 0.808 1.009 -1.224 ----- RESID 50 (M): -1.122 -0.084 1.740 1.035 -0.441 ----- RESID 51 (R): 5.474 -0.237 1.307 1.426 -1.834 ----- RESID 52 (T): 3.770 0.254 -0.844 -2.997 1.809 ----- RESID 53 (P): ----- -0.078 1.122 0.419 -0.290 ----- RESID 54 (G): 3.005 ----- 1.034 0.603 ----- ----- RESID 55 (Y): 0.378 -0.447 0.673 2.164 -2.362 ----- RESID 56 (F): -0.631 -0.189 -1.848 -0.199 0.018 ----- RESID 57 (F): 0.581 -0.175 -1.051 -0.722 0.281 ----- RESID 58 (Q): 3.387 0.581 1.117 -0.749 0.133 ----- RESID 59 (Q): 1.222 -0.169 0.662 -0.825 -0.542 ----- RESID 60 (A): 3.804 0.353 -0.378 -1.459 0.297 ----- RESID 61 (P): ----- 0.225 -0.533 -1.120 0.170 ----- RESID 62 (N): 2.924 -0.029 -0.462 -0.299 -0.175 ----- RESID 63 (R): 0.519 -0.268 0.834 1.359 -1.543 ----- RESID 64 (R): 1.620 -0.402 -1.124 0.906 0.400 ----- RESID 65 (R): -0.512 0.451 -1.209 -2.340 1.653 ----- RESID 66 (I): 2.141 0.485 -0.093 -2.542 1.729 ----- RESID 67 (S): 7.441 0.249 0.659 -0.926 1.033 ----- RESID 68 (R): 5.346 0.050 1.171 0.654 -0.555 ----- RESID 69 (E): 12.445 0.289 -0.679 -0.218 -0.751 ----- RESID 70 (H): 2.382 -1.146 -1.939 0.935 -1.369 ----- RESID 71 (G): 1.334 ----- 1.781 0.635 ----- ----- RESID 72 (R): 4.439 -0.044 1.821 1.579 0.209 ----- RESID 73 (T): -2.668 0.030 -1.232 -1.474 0.215 ----- RESID 74 (W): -6.755 -0.386 2.810 0.242 1.227 ----- RESID 75 (T): -2.054 -0.226 -2.602 0.599 -1.706 ----- RESID 76 (K): 1.340 0.409 2.318 0.608 1.297 ----- RESID 77 (L): -0.770 -0.207 -0.676 1.438 2.438 ----- RESID 78 (T): 3.867 -0.041 -0.142 0.727 -1.267 ----- RESID 79 (Y): -0.082 0.285 -1.036 -0.257 0.853 ----- RESID 80 (A): -0.248 0.190 -0.252 0.074 2.095 ----- RESID 81 (N): -6.163 0.201 -0.214 -1.658 2.204 ----- RESID 82 (H): 0.895 -0.176 -0.613 -0.073 -1.722 ----- RESID 83 (S): 0.199 -0.194 1.459 0.440 -1.218 ----- RESID 84 (S): 4.886 -0.500 -2.697 1.870 -0.703 ----- RESID 85 (Y): -1.853 -0.035 -1.698 -0.819 -0.655 ----- RESID 86 (L): 0.229 -0.277 0.712 -0.312 1.112 ----- RESID 87 (R): 0.354 -0.210 0.533 -1.509 -1.311 ----- RESID 88 (A): 2.650 -0.317 1.525 2.157 0.316 ----- RESID 89 (L): -4.587 -0.139 4.587 3.911 -0.100 ----- RESID 90 (R): -2.312 -0.036 1.270 0.962 0.524 ----- RESID 91 (E): -7.821 -0.285 -0.352 -0.553 -0.375 ----- RESID 92 (H): -0.790 -0.146 1.322 1.402 0.936 ----- RESID 93 (G): 9.605 ----- 0.775 -0.113 ----- ----- RESID 94 (T): -2.328 -0.531 -0.661 1.421 0.877 ----- RESID 95 (I): -2.456 -0.111 0.642 -0.982 -3.191 ----- RESID 96 (Y): 2.082 -0.255 -1.423 -0.458 -0.286 ----- RESID 97 (C): -2.756 -0.333 0.755 0.698 -1.299 ----- RESID 98 (G): -2.521 ----- 0.439 0.353 ----- ----- RESID 99 (A): 1.004 0.021 -0.226 -0.519 0.056 ----- RESID 100 (A): -0.845 -0.705 -0.305 0.455 -1.190 ----- RESID 101 (I): 2.624 -0.131 0.397 0.468 1.094 ----- RESID 102 (G): 0.748 ----- 0.439 -1.122 ----- ----- RESID 103 (C): ----- 0.012 -1.602 2.489 -1.469 ----- RESID 104 (V): -1.075 0.146 -1.464 -0.591 -0.249 ----- RESID 105 (P): ----- 0.094 0.565 0.505 0.370 ----- RESID 106 (Y): -1.991 -0.454 -0.198 0.952 0.636 ----- RESID 107 (K): -2.809 -0.273 0.424 0.669 0.582 ----- RESID 108 (H): 0.503 -0.008 -0.006 0.673 -0.665 ----- RESID 109 (E): -1.411 -0.200 -1.039 0.780 -0.357 ----- RESID 110 (L): -2.561 0.127 -0.209 -1.232 0.462 ----- RESID 111 (I): -1.018 -0.247 0.562 -1.039 -0.578 ----- RESID 112 (S): 0.703 -0.032 -0.266 -0.850 -0.823 ----- RESID 113 (E): -1.163 0.019 0.255 -0.299 0.257 ----- RESID 114 (L): 0.800 -0.101 -0.278 -0.879 -1.119 ----- RESID 115 (S): -0.706 0.212 -0.499 -0.962 0.416 ----- RESID 116 (R): 1.186 -0.081 0.911 0.278 -0.994 ----- RESID 117 (E): 4.334 0.212 0.577 0.104 2.215 ----- RESID 118 (G): 1.868 ----- -0.906 -0.070 ----- ----- RESID 119 (H): -3.222 0.061 -0.086 0.675 0.785 ----- RESID 120 (H): -5.137 -0.083 -0.448 -0.574 -0.746 ----- RESID 121 (H): -2.580 -0.023 1.083 -0.522 -2.094 ----- RESID 122 (H): 1.365 0.218 -0.364 -1.153 -2.496 ----- RESID 123 (H): 0.860 -0.195 -1.673 -0.788 -1.169 ----- DATA CS_STAT_INFO N RMS: 3.255 ppm Count: 116 Average Difference: -0.226 +/- 3.261 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 122 Average Difference: 0.015 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 122 Average Difference: -0.249 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 122 Average Difference: -0.067 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 111 Average Difference: 0.111 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.432 -0.265 RESID 2 (S): C 170.960 170.960 175.446 -4.486 RESID 2 (S): CA 57.139 57.139 58.703 -1.564 RESID 2 (S): CB 63.027 63.027 63.990 -0.963 RESID 3 (L): N 123.102 123.102 121.980 1.122 RESID 3 (L): HA 4.415 4.415 4.067 0.348 RESID 3 (L): C 177.886 177.886 175.317 2.569 RESID 3 (L): CA 55.625 55.625 54.825 0.800 RESID 3 (L): CB 42.334 42.334 41.684 0.650 RESID 4 (G): N 110.546 110.546 106.113 4.433 RESID 4 (G): C 174.473 174.473 172.367 2.106 RESID 4 (G): CA 45.270 45.270 45.050 0.220 RESID 5 (S): N 115.839 115.839 113.574 2.265 RESID 5 (S): HA 4.472 4.472 4.633 -0.161 RESID 5 (S): C 175.085 175.085 174.637 0.448 RESID 5 (S): CA 58.419 58.419 57.229 1.190 RESID 5 (S): CB 63.648 63.648 65.776 -2.128 RESID 6 (E): N 122.855 122.855 121.402 1.453 RESID 6 (E): HA 4.340 4.340 4.542 -0.202 RESID 6 (E): C 176.767 176.767 177.009 -0.242 RESID 6 (E): CA 57.020 57.020 56.316 0.704 RESID 6 (E): CB 29.785 29.785 29.603 0.182 RESID 7 (S): N 116.046 116.046 116.436 -0.390 RESID 7 (S): HA 4.444 4.444 4.240 0.204 RESID 7 (S): C 174.946 174.946 176.148 -1.202 RESID 7 (S): CA 58.587 58.587 60.859 -2.272 RESID 7 (S): CB 63.645 63.645 62.551 1.094 RESID 8 (E): N 122.758 122.758 121.637 1.121 RESID 8 (E): HA 4.372 4.372 4.111 0.261 RESID 8 (E): C 176.929 176.929 177.315 -0.386 RESID 8 (E): CA 56.902 56.902 57.881 -0.979 RESID 8 (E): CB 29.837 29.837 29.012 0.825 RESID 9 (T): N 113.221 113.221 114.956 -1.735 RESID 9 (T): HA 4.295 4.295 4.122 0.173 RESID 9 (T): C 175.371 175.371 176.211 -0.840 RESID 9 (T): CA 62.279 62.279 65.222 -2.943 RESID 9 (T): CB 69.828 69.828 68.997 0.831 RESID 10 (G): N 110.774 110.774 109.718 1.056 RESID 10 (G): C 173.283 173.283 172.628 0.655 RESID 10 (G): CA 45.731 45.731 44.940 0.791 RESID 11 (N): N 116.215 116.215 117.851 -1.636 RESID 11 (N): HA 4.267 4.267 4.773 -0.506 RESID 11 (N): C 174.352 174.352 173.203 1.149 RESID 11 (N): CA 52.467 52.467 52.114 0.353 RESID 11 (N): CB 39.483 39.483 40.442 -0.959 RESID 12 (A): N 121.979 121.979 121.225 0.754 RESID 12 (A): HA 5.985 5.985 5.374 0.611 RESID 12 (A): C 177.325 177.325 175.226 2.099 RESID 12 (A): CA 50.537 50.537 50.997 -0.460 RESID 12 (A): CB 21.830 21.830 22.262 -0.432 RESID 13 (V): N 116.191 116.191 116.528 -0.337 RESID 13 (V): HA 5.326 5.326 5.244 0.082 RESID 13 (V): C 175.275 175.275 174.189 1.086 RESID 13 (V): CA 58.762 58.762 59.059 -0.297 RESID 13 (V): CB 35.161 35.161 35.044 0.117 RESID 14 (V): N 119.334 119.334 121.698 -2.364 RESID 14 (V): HA 5.238 5.238 4.626 0.612 RESID 14 (V): C 174.716 174.716 175.088 -0.372 RESID 14 (V): CA 61.296 61.296 61.653 -0.357 RESID 14 (V): CB 34.380 34.380 32.626 1.754 RESID 15 (V): N 127.812 127.812 127.646 0.166 RESID 15 (V): HA 5.308 5.308 5.245 0.063 RESID 15 (V): C 176.256 176.256 175.263 0.993 RESID 15 (V): CA 60.155 60.155 60.547 -0.392 RESID 15 (V): CB 33.301 33.301 33.324 -0.023 RESID 16 (F): N 122.243 122.243 121.012 1.231 RESID 16 (F): HA 5.919 5.919 5.317 0.602 RESID 16 (F): C 174.623 174.623 174.435 0.188 RESID 16 (F): CA 56.135 56.135 55.196 0.939 RESID 16 (F): CB 42.093 42.093 41.994 0.099 RESID 17 (G): N 106.894 106.894 106.087 0.807 RESID 17 (G): C 174.023 174.023 173.768 0.255 RESID 17 (G): CA 44.961 44.961 45.263 -0.302 RESID 18 (Y): N 115.205 115.205 118.093 -2.888 RESID 18 (Y): HA 4.866 4.866 4.885 -0.019 RESID 18 (Y): C 173.847 173.847 174.325 -0.478 RESID 18 (Y): CA 53.165 53.165 55.865 -2.700 RESID 18 (Y): CB 39.831 39.831 39.683 0.148 RESID 19 (R): N 116.814 116.814 120.952 -4.138 RESID 19 (R): HA 4.455 4.455 4.669 -0.214 RESID 19 (R): C 177.198 177.198 177.929 -0.731 RESID 19 (R): CA 54.928 54.928 54.605 0.323 RESID 19 (R): CB 30.721 30.721 32.747 -2.026 RESID 20 (E): N 125.261 125.261 126.061 -0.800 RESID 20 (E): HA 4.057 4.057 4.120 -0.063 RESID 20 (E): C 180.643 180.643 177.529 3.114 RESID 20 (E): CA 59.529 59.529 59.385 0.144 RESID 20 (E): CB 29.863 29.863 28.834 1.028 RESID 21 (A): N 119.760 119.760 121.486 -1.726 RESID 21 (A): HA 4.354 4.354 4.177 0.177 RESID 21 (A): C 179.291 179.291 179.056 0.235 RESID 21 (A): CA 54.680 54.680 54.478 0.202 RESID 21 (A): CB 19.410 19.410 18.052 1.357 RESID 22 (I): N 109.751 109.751 112.801 -3.050 RESID 22 (I): HA 5.175 5.175 4.303 0.872 RESID 22 (I): C 175.636 175.636 176.295 -0.659 RESID 22 (I): CA 60.231 60.231 60.249 -0.018 RESID 22 (I): CB 38.445 38.445 36.298 2.147 RESID 23 (T): N 118.763 118.763 119.336 -0.573 RESID 23 (T): HA 3.375 3.375 3.819 -0.444 RESID 23 (T): C 175.159 175.159 176.317 -1.158 RESID 23 (T): CA 68.267 68.267 67.290 0.977 RESID 23 (T): CB 69.564 69.564 68.252 1.312 RESID 24 (K): N 118.723 118.723 119.440 -0.717 RESID 24 (K): HA 3.663 3.663 4.084 -0.421 RESID 24 (K): C 178.421 178.421 179.470 -1.049 RESID 24 (K): CA 61.054 61.054 58.926 2.128 RESID 24 (K): CB 31.781 31.781 31.592 0.189 RESID 25 (Q): N 118.276 118.276 118.875 -0.599 RESID 25 (Q): HA 4.043 4.043 4.233 -0.190 RESID 25 (Q): C 179.248 179.248 179.034 0.214 RESID 25 (Q): CA 59.680 59.680 58.496 1.184 RESID 25 (Q): CB 28.245 28.245 28.919 -0.674 RESID 26 (I): N 122.000 122.000 121.258 0.742 RESID 26 (I): HA 3.769 3.769 3.525 0.244 RESID 26 (I): C 177.797 177.797 177.279 0.518 RESID 26 (I): CA 62.178 62.178 63.738 -1.560 RESID 26 (I): CB 35.591 35.591 37.701 -2.110 RESID 27 (L): N 119.685 119.685 121.674 -1.989 RESID 27 (L): HA 3.918 3.918 4.033 -0.115 RESID 27 (L): C 178.173 178.173 177.753 0.420 RESID 27 (L): CA 58.307 58.307 57.725 0.582 RESID 27 (L): CB 41.087 41.087 41.383 -0.296 RESID 28 (A): N 118.927 118.927 119.943 -1.016 RESID 28 (A): HA 3.862 3.862 4.067 -0.205 RESID 28 (A): C 179.693 179.693 178.373 1.320 RESID 28 (A): CA 54.902 54.902 54.813 0.089 RESID 28 (A): CB 18.116 18.116 18.442 -0.326 RESID 29 (Y): N 119.687 119.687 117.427 2.260 RESID 29 (Y): HA 3.922 3.922 4.438 -0.516 RESID 29 (Y): C 178.234 178.234 177.360 0.874 RESID 29 (Y): CA 61.136 61.136 60.332 0.804 RESID 29 (Y): CB 38.376 38.376 40.002 -1.626 RESID 30 (F): N 115.353 115.353 118.708 -3.355 RESID 30 (F): HA 3.929 3.929 4.448 -0.519 RESID 30 (F): C 180.031 180.031 176.843 3.188 RESID 30 (F): CA 61.815 61.815 60.190 1.625 RESID 30 (F): CB 37.951 37.951 38.562 -0.611 RESID 31 (A): N 125.929 125.929 122.853 3.076 RESID 31 (A): HA 4.462 4.462 4.169 0.293 RESID 31 (A): C 178.235 178.235 178.948 -0.713 RESID 31 (A): CA 53.794 53.794 54.505 -0.711 RESID 31 (A): CB 17.482 17.482 18.352 -0.870 RESID 32 (Q): N 113.541 113.541 116.588 -3.047 RESID 32 (Q): HA 3.956 3.956 3.995 -0.039 RESID 32 (Q): C 177.465 177.465 177.372 0.093 RESID 32 (Q): CA 56.959 56.959 57.475 -0.516 RESID 32 (Q): CB 29.085 29.085 28.336 0.749 RESID 33 (F): N 114.638 114.638 116.713 -2.075 RESID 33 (F): HA 4.650 4.650 4.343 0.307 RESID 33 (F): C 175.848 175.848 175.996 -0.148 RESID 33 (F): CA 57.066 57.066 59.835 -2.769 RESID 33 (F): CB 37.930 37.930 40.636 -2.706 RESID 34 (G): N 106.452 106.452 104.976 1.476 RESID 34 (G): C 170.428 170.428 172.507 -2.079 RESID 34 (G): CA 44.564 44.564 44.937 -0.373 RESID 35 (E): N 118.228 118.228 122.676 -4.448 RESID 35 (E): HA 4.166 4.166 4.324 -0.158 RESID 35 (E): C 175.939 175.939 174.855 1.084 RESID 35 (E): CA 57.385 57.385 56.917 0.468 RESID 35 (E): CB 30.115 30.115 30.133 -0.018 RESID 36 (I): HA 4.564 4.564 4.283 0.281 RESID 36 (I): C 176.530 176.530 175.501 1.029 RESID 36 (I): CA 59.847 59.847 59.056 0.791 RESID 36 (I): CB 41.594 41.594 40.065 1.529 RESID 37 (L): N 125.464 125.464 122.856 2.608 RESID 37 (L): HA 4.089 4.089 3.714 0.375 RESID 37 (L): C 178.470 178.470 176.579 1.891 RESID 37 (L): CA 57.114 57.114 57.355 -0.241 RESID 37 (L): CB 42.176 42.176 41.128 1.048 RESID 38 (E): N 120.405 120.405 117.149 3.256 RESID 38 (E): HA 4.179 4.179 4.133 0.046 RESID 38 (E): C 175.620 175.620 175.977 -0.357 RESID 38 (E): CA 58.630 58.630 56.381 2.249 RESID 38 (E): CB 29.551 29.551 31.753 -2.202 RESID 39 (D): N 117.746 117.746 123.667 -5.921 RESID 39 (D): HA 4.502 4.502 4.742 -0.240 RESID 39 (D): C 176.811 176.811 177.213 -0.402 RESID 39 (D): CA 53.870 53.870 54.653 -0.783 RESID 39 (D): CB 40.381 40.381 39.881 0.500 RESID 40 (L): N 127.180 127.180 122.869 4.311 RESID 40 (L): HA 4.310 4.310 3.961 0.349 RESID 40 (L): C 177.950 177.950 178.223 -0.273 RESID 40 (L): CA 55.104 55.104 57.858 -2.754 RESID 40 (L): CB 41.706 41.706 42.197 -0.491 RESID 41 (E): N 120.599 120.599 115.043 5.556 RESID 41 (E): HA 3.930 3.930 3.932 -0.002 RESID 41 (E): C 178.353 178.353 176.677 1.676 RESID 41 (E): CA 59.238 59.238 58.394 0.844 RESID 41 (E): CB 29.391 29.391 28.826 0.565 RESID 42 (S): N 114.356 114.356 116.417 -2.061 RESID 42 (S): HA 4.209 4.209 4.751 -0.542 RESID 42 (S): C 175.221 175.221 173.751 1.470 RESID 42 (S): CA 60.331 60.331 56.955 3.377 RESID 42 (S): CB 62.849 62.849 63.437 -0.588 RESID 43 (E): N 119.711 119.711 129.493 -9.782 RESID 43 (E): HA 4.286 4.286 4.501 -0.215 RESID 43 (E): C 176.893 176.893 177.214 -0.321 RESID 43 (E): CA 57.593 57.593 56.776 0.817 RESID 43 (E): CB 30.441 30.441 28.970 1.471 RESID 44 (L): N 117.788 117.788 119.370 -1.582 RESID 44 (L): HA 4.354 4.354 4.615 -0.261 RESID 44 (L): C 177.944 177.944 177.477 0.467 RESID 44 (L): CA 54.941 54.941 54.755 0.186 RESID 44 (L): CB 42.375 42.375 43.618 -1.243 RESID 45 (G): N 108.349 108.349 109.810 -1.461 RESID 45 (G): C 173.791 173.791 173.770 0.021 RESID 45 (G): CA 45.637 45.637 44.596 1.042 RESID 46 (D): N 119.869 119.869 123.248 -3.379 RESID 46 (D): HA 4.689 4.689 4.312 0.377 RESID 46 (D): C 176.628 176.628 176.185 0.443 RESID 46 (D): CA 54.021 54.021 55.058 -1.037 RESID 46 (D): CB 41.096 41.096 40.761 0.335 RESID 47 (T): N 113.962 113.962 111.561 2.401 RESID 47 (T): HA 4.258 4.258 3.930 0.328 RESID 47 (T): C 175.277 175.277 175.227 0.050 RESID 47 (T): CA 62.715 62.715 63.377 -0.662 RESID 47 (T): CB 69.504 69.504 68.238 1.266 RESID 48 (E): N 121.748 121.748 120.848 0.900 RESID 48 (E): HA 4.235 4.235 4.033 0.202 RESID 48 (E): C 177.221 177.221 177.791 -0.570 RESID 48 (E): CA 57.505 57.505 59.113 -1.608 RESID 48 (E): CB 29.718 29.718 29.747 -0.029 RESID 49 (T): N 113.781 113.781 109.297 4.484 RESID 49 (T): HA 4.160 4.160 4.126 0.034 RESID 49 (T): C 174.979 174.979 174.588 0.391 RESID 49 (T): CA 62.989 62.989 63.120 -0.131 RESID 49 (T): CB 69.198 69.198 68.202 0.996 RESID 50 (M): N 121.133 121.133 118.590 2.543 RESID 50 (M): HA 4.295 4.295 4.694 -0.399 RESID 50 (M): C 175.846 175.846 175.865 -0.019 RESID 50 (M): CA 55.981 55.981 53.761 2.220 RESID 50 (M): CB 32.549 32.549 31.761 0.788 RESID 51 (R): N 120.641 120.641 117.627 3.014 RESID 51 (R): HA 4.338 4.338 4.515 -0.177 RESID 51 (R): C 176.213 176.213 174.758 1.455 RESID 51 (R): CA 55.879 55.879 54.844 1.035 RESID 51 (R): CB 30.606 30.606 31.636 -1.030 RESID 52 (T): N 116.663 116.663 108.989 7.674 RESID 52 (T): HA 4.564 4.564 4.677 -0.113 RESID 52 (T): C 172.814 172.814 172.721 0.093 RESID 52 (T): CA 59.828 59.828 58.296 1.532 RESID 52 (T): CB 69.498 69.498 70.326 -0.828 RESID 53 (P): HA 4.340 4.340 4.370 -0.030 RESID 53 (P): C 177.518 177.518 176.685 0.833 RESID 53 (P): CA 63.990 63.990 63.520 0.470 RESID 53 (P): CB 31.917 31.917 32.059 -0.142 RESID 54 (G): N 108.804 108.804 105.347 3.457 RESID 54 (G): C 174.121 174.121 172.761 1.360 RESID 54 (G): CA 45.369 45.369 44.792 0.577 RESID 55 (Y): N 119.872 119.872 118.215 1.657 RESID 55 (Y): HA 4.360 4.360 4.780 -0.420 RESID 55 (Y): C 175.550 175.550 172.748 2.802 RESID 55 (Y): CA 58.508 58.508 55.432 3.076 RESID 55 (Y): CB 38.907 38.907 39.272 -0.365 RESID 56 (F): N 121.248 121.248 119.160 2.088 RESID 56 (F): HA 4.429 4.429 4.954 -0.525 RESID 56 (F): C 175.354 175.354 175.719 -0.365 RESID 56 (F): CA 58.138 58.138 56.840 1.298 RESID 56 (F): CB 39.513 39.513 41.357 -1.844 RESID 57 (F): N 121.226 121.226 118.607 2.619 RESID 57 (F): HA 4.473 4.473 4.786 -0.313 RESID 57 (F): C 175.182 175.182 175.672 -0.490 RESID 57 (F): CA 57.826 57.826 56.991 0.835 RESID 57 (F): CB 39.529 39.529 40.479 -0.950 RESID 58 (Q): N 121.160 121.160 116.166 4.994 RESID 58 (Q): HA 4.232 4.232 3.818 0.414 RESID 58 (Q): C 175.287 175.287 174.802 0.485 RESID 58 (Q): CA 55.406 55.406 55.464 -0.058 RESID 58 (Q): CB 29.477 29.477 27.479 1.998 RESID 59 (Q): N 120.923 120.923 123.312 -2.389 RESID 59 (Q): HA 4.286 4.286 4.308 -0.022 RESID 59 (Q): C 175.318 175.318 174.610 0.708 RESID 59 (Q): CA 55.297 55.297 56.223 -0.926 RESID 59 (Q): CB 29.419 29.419 28.460 0.959 RESID 60 (A): N 126.737 126.737 128.921 -2.184 RESID 60 (A): HA 4.536 4.536 4.717 -0.181 RESID 60 (A): C 175.924 175.924 175.226 0.698 RESID 60 (A): CA 50.682 50.682 50.285 0.397 RESID 60 (A): CB 18.173 18.173 20.076 -1.903 RESID 61 (P): HA 4.404 4.404 4.313 0.091 RESID 61 (P): C 176.902 176.902 176.546 0.356 RESID 61 (P): CA 63.549 63.549 64.414 -0.865 RESID 61 (P): CB 31.981 31.981 32.069 -0.088 RESID 62 (N): N 116.490 116.490 111.313 5.177 RESID 62 (N): HA 4.600 4.600 4.638 -0.038 RESID 62 (N): C 174.942 174.942 175.557 -0.615 RESID 62 (N): CA 53.299 53.299 53.390 -0.091 RESID 62 (N): CB 38.021 38.021 38.341 -0.320 RESID 63 (R): N 120.117 120.117 119.395 0.722 RESID 63 (R): HA 4.361 4.361 4.591 -0.230 RESID 63 (R): C 175.853 175.853 175.073 0.780 RESID 63 (R): CA 55.555 55.555 53.483 2.072 RESID 63 (R): CB 31.085 31.085 32.801 -1.716 RESID 64 (R): N 123.061 123.061 121.734 1.327 RESID 64 (R): HA 4.300 4.300 4.224 0.076 RESID 64 (R): C 175.995 175.995 177.009 -1.014 RESID 64 (R): CA 56.003 56.003 57.279 -1.276 RESID 64 (R): CB 30.480 30.480 29.833 0.647 RESID 65 (R): N 123.698 123.698 122.404 1.294 RESID 65 (R): HA 4.576 4.576 4.379 0.197 RESID 65 (R): C 176.085 176.085 176.404 -0.319 RESID 65 (R): CA 55.448 55.448 57.517 -2.069 RESID 65 (R): CB 31.155 31.155 31.074 0.081 RESID 66 (I): N 120.928 120.928 115.893 5.035 RESID 66 (I): HA 4.435 4.435 4.439 -0.004 RESID 66 (I): C 175.488 175.488 174.859 0.629 RESID 66 (I): CA 60.214 60.214 58.843 1.371 RESID 66 (I): CB 40.154 40.154 41.047 -0.893 RESID 67 (S): N 119.534 119.534 121.823 -2.289 RESID 67 (S): HA 4.431 4.431 4.247 0.184 RESID 67 (S): C 174.034 174.034 174.763 -0.729 RESID 67 (S): CA 58.599 58.599 61.762 -3.163 RESID 67 (S): CB 63.499 63.499 63.389 0.110 RESID 68 (R): N 124.936 124.936 119.680 5.256 RESID 68 (R): HA 4.575 4.575 4.370 0.205 RESID 68 (R): C 175.967 175.967 175.109 0.858 RESID 68 (R): CA 55.454 55.454 54.592 0.862 RESID 68 (R): CB 32.473 32.473 31.572 0.901 RESID 69 (E): N 136.462 136.462 121.020 15.442 RESID 69 (E): HA 4.505 4.505 4.179 0.326 RESID 69 (E): C 174.852 174.852 175.414 -0.562 RESID 69 (E): CA 56.194 56.194 56.642 -0.448 RESID 69 (E): CB 29.801 29.801 30.183 -0.382 RESID 70 (H): N 120.728 120.728 124.348 -3.620 RESID 70 (H): HA 3.736 3.736 4.345 -0.609 RESID 70 (H): C 171.455 171.455 174.327 -2.872 RESID 70 (H): CA 54.574 54.574 55.254 -0.680 RESID 70 (H): CB 31.116 31.116 31.143 -0.027 RESID 71 (G): N 108.698 108.698 113.697 -4.999 RESID 71 (G): C 174.611 174.611 173.533 1.078 RESID 71 (G): CA 43.064 43.064 44.348 -1.284 RESID 72 (R): N 123.350 123.350 119.123 4.227 RESID 72 (R): HA 4.195 4.195 4.218 -0.023 RESID 72 (R): C 178.495 178.495 177.299 1.196 RESID 72 (R): CA 60.196 60.196 57.693 2.503 RESID 72 (R): CB 30.822 30.822 29.920 0.902 RESID 73 (T): N 103.467 103.467 107.739 -4.272 RESID 73 (T): HA 4.196 4.196 4.523 -0.327 RESID 73 (T): C 171.300 171.300 172.994 -1.694 RESID 73 (T): CA 59.336 59.336 62.375 -3.039 RESID 73 (T): CB 69.837 69.837 69.519 0.318 RESID 74 (W): N 112.582 112.582 120.439 -7.857 RESID 74 (W): HA 5.707 5.707 5.523 0.184 RESID 74 (W): C 176.667 176.667 174.401 2.266 RESID 74 (W): CA 54.882 54.882 54.664 0.218 RESID 74 (W): CB 32.860 32.860 31.308 1.552 RESID 75 (T): N 114.629 114.629 119.599 -4.970 RESID 75 (T): HA 4.594 4.594 4.688 -0.094 RESID 75 (T): C 170.237 170.237 173.000 -2.763 RESID 75 (T): CA 61.354 61.354 61.769 -0.415 RESID 75 (T): CB 69.887 69.887 72.087 -2.200 RESID 76 (K): N 130.596 130.596 129.402 1.194 RESID 76 (K): HA 5.722 5.722 5.091 0.631 RESID 76 (K): C 177.934 177.934 175.616 2.318 RESID 76 (K): CA 56.040 56.040 55.621 0.419 RESID 76 (K): CB 35.170 35.170 33.659 1.511 RESID 77 (L): N 128.006 128.006 129.447 -1.441 RESID 77 (L): HA 4.287 4.287 4.562 -0.275 RESID 77 (L): C 174.557 174.557 175.515 -0.958 RESID 77 (L): CA 55.298 55.298 54.068 1.230 RESID 77 (L): CB 46.100 46.100 43.193 2.907 RESID 78 (T): N 123.666 123.666 120.302 3.364 RESID 78 (T): HA 4.435 4.435 4.628 -0.193 RESID 78 (T): C 174.067 174.067 173.862 0.205 RESID 78 (T): CA 62.500 62.500 62.047 0.453 RESID 78 (T): CB 67.902 67.902 69.468 -1.565 RESID 79 (Y): N 125.290 125.290 126.671 -1.381 RESID 79 (Y): HA 4.952 4.952 4.605 0.347 RESID 79 (Y): C 176.523 176.523 175.643 0.880 RESID 79 (Y): CA 59.379 59.379 57.740 1.639 RESID 79 (Y): CB 39.819 39.819 39.401 0.418 RESID 80 (A): N 121.971 121.971 119.373 2.598 RESID 80 (A): HA 4.060 4.060 3.955 0.105 RESID 80 (A): C 177.255 177.255 175.820 1.435 RESID 80 (A): CA 53.930 53.930 53.529 0.401 RESID 80 (A): CB 19.186 19.186 18.363 0.823 RESID 81 (N): N 112.786 112.786 116.422 -3.636 RESID 81 (N): HA 5.097 5.097 5.032 0.065 RESID 81 (N): C 175.438 175.438 175.377 0.061 RESID 81 (N): CA 51.488 51.488 51.521 -0.033 RESID 81 (N): CB 41.430 41.430 40.665 0.765 RESID 82 (H): N 123.560 123.560 124.630 -1.070 RESID 82 (H): HA 4.287 4.287 4.308 -0.021 RESID 82 (H): C 176.494 176.494 176.910 -0.416 RESID 82 (H): CA 59.091 59.091 60.631 -1.540 RESID 82 (H): CB 28.563 28.563 30.406 -1.843 RESID 83 (S): N 114.623 114.623 114.263 0.360 RESID 83 (S): HA 4.095 4.095 4.212 -0.117 RESID 83 (S): C 177.619 177.619 176.980 0.639 RESID 83 (S): CA 61.637 61.637 61.102 0.535 RESID 83 (S): CB 61.644 61.644 62.886 -1.242 RESID 84 (S): N 120.863 120.863 116.750 4.113 RESID 84 (S): HA 3.935 3.935 4.184 -0.249 RESID 84 (S): C 173.466 173.466 176.442 -2.976 RESID 84 (S): CA 62.250 62.250 61.208 1.042 RESID 84 (S): CB 62.700 62.700 62.819 -0.119 RESID 85 (Y): N 122.263 122.263 123.798 -1.535 RESID 85 (Y): HA 3.769 3.769 4.275 -0.506 RESID 85 (Y): C 175.010 175.010 177.370 -2.360 RESID 85 (Y): CA 60.673 60.673 61.449 -0.776 RESID 85 (Y): CB 37.625 37.625 38.535 -0.909 RESID 86 (L): N 117.366 117.366 118.596 -1.230 RESID 86 (L): HA 3.537 3.537 3.858 -0.321 RESID 86 (L): C 179.942 179.942 178.972 0.970 RESID 86 (L): CA 57.269 57.269 57.186 0.083 RESID 86 (L): CB 41.694 41.694 41.788 -0.094 RESID 87 (R): N 118.578 118.578 118.752 -0.174 RESID 87 (R): HA 3.848 3.848 4.082 -0.234 RESID 87 (R): C 178.784 178.784 178.671 0.113 RESID 87 (R): CA 57.441 57.441 59.056 -1.615 RESID 87 (R): CB 28.941 28.941 29.788 -0.847 RESID 88 (A): N 123.868 123.868 123.001 0.867 RESID 88 (A): HA 3.543 3.543 4.056 -0.513 RESID 88 (A): C 179.517 179.517 178.412 1.105 RESID 88 (A): CA 55.414 55.414 54.632 0.782 RESID 88 (A): CB 18.142 18.142 18.404 -0.261 RESID 89 (L): N 114.573 114.573 117.108 -2.535 RESID 89 (L): HA 3.924 3.924 4.194 -0.270 RESID 89 (L): C 180.088 180.088 176.630 3.458 RESID 89 (L): CA 57.417 57.417 55.113 2.304 RESID 89 (L): CB 41.886 41.886 41.323 0.563 RESID 90 (R): N 116.735 116.735 120.495 -3.760 RESID 90 (R): HA 4.132 4.132 4.216 -0.084 RESID 90 (R): C 177.429 177.429 177.085 0.344 RESID 90 (R): CA 57.799 57.799 56.773 1.026 RESID 90 (R): CB 29.834 29.834 31.062 -1.228 RESID 91 (E): N 115.787 115.787 122.962 -7.175 RESID 91 (E): HA 4.147 4.147 4.245 -0.098 RESID 91 (E): C 176.303 176.303 176.576 -0.273 RESID 91 (E): CA 55.336 55.336 57.728 -2.392 RESID 91 (E): CB 29.705 29.705 29.416 0.288 RESID 92 (H): N 118.997 118.997 115.809 3.188 RESID 92 (H): HA 4.271 4.271 4.430 -0.159 RESID 92 (H): C 176.823 176.823 176.553 0.270 RESID 92 (H): CA 59.453 59.453 57.447 2.006 RESID 92 (H): CB 30.812 30.812 29.336 1.476 RESID 93 (G): N 116.944 116.944 106.219 10.725 RESID 93 (G): C 174.512 174.512 174.697 -0.185 RESID 93 (G): CA 44.976 44.976 45.641 -0.665 RESID 94 (T): N 117.838 117.838 113.377 4.461 RESID 94 (T): HA 4.059 4.059 3.892 0.167 RESID 94 (T): C 172.656 172.656 173.920 -1.264 RESID 94 (T): CA 63.330 63.330 64.080 -0.750 RESID 94 (T): CB 69.936 69.936 68.647 1.290 RESID 95 (I): N 124.155 124.155 122.762 1.393 RESID 95 (I): HA 4.388 4.388 4.153 0.235 RESID 95 (I): C 175.534 175.534 175.196 0.338 RESID 95 (I): CA 59.777 59.777 61.946 -2.169 RESID 95 (I): CB 35.990 35.990 36.966 -0.976 RESID 96 (Y): N 130.370 130.370 129.091 1.279 RESID 96 (Y): HA 4.563 4.563 4.679 -0.116 RESID 96 (Y): C 174.539 174.539 175.823 -1.284 RESID 96 (Y): CA 57.456 57.456 58.491 -1.035 RESID 96 (Y): CB 41.727 41.727 40.596 1.131 RESID 97 (C): N 123.936 123.936 124.886 -0.950 RESID 97 (C): HA 3.658 3.658 4.098 -0.440 RESID 97 (C): C 175.798 175.798 174.677 1.121 RESID 97 (C): CA 60.821 60.821 60.486 0.334 RESID 97 (C): CB 25.479 25.479 27.101 -1.622 RESID 98 (G): N 103.268 103.268 107.104 -3.836 RESID 98 (G): C 173.270 173.270 172.842 0.428 RESID 98 (G): CA 45.312 45.312 45.330 -0.018 RESID 99 (A): N 123.511 123.511 123.565 -0.054 RESID 99 (A): HA 4.695 4.695 4.796 -0.101 RESID 99 (A): C 175.215 175.215 175.689 -0.474 RESID 99 (A): CA 50.778 50.778 50.747 0.031 RESID 99 (A): CB 21.755 21.755 21.665 0.090 RESID 100 (A): N 124.957 124.957 123.299 1.658 RESID 100 (A): HA 4.633 4.633 4.695 -0.062 RESID 100 (A): C 177.477 177.477 177.326 0.151 RESID 100 (A): CA 51.523 51.523 51.325 0.198 RESID 100 (A): CB 18.169 18.169 19.604 -1.435 RESID 101 (I): N 121.598 121.598 120.381 1.217 RESID 101 (I): HA 4.455 4.455 4.081 0.374 RESID 101 (I): C 175.956 175.956 176.425 -0.469 RESID 101 (I): CA 59.964 59.964 61.406 -1.442 RESID 101 (I): CB 39.835 39.835 37.660 2.175 RESID 102 (G): N 113.717 113.717 115.934 -2.217 RESID 102 (G): C 172.857 172.857 172.388 0.469 RESID 102 (G): CA 42.444 42.444 43.876 -1.432 RESID 103 (C): HA 5.534 5.534 5.255 0.279 RESID 103 (C): C 172.624 172.624 174.631 -2.007 RESID 103 (C): CA 58.703 58.703 57.638 1.065 RESID 103 (C): CB 27.343 27.343 28.452 -1.109 RESID 104 (V): N 118.519 118.519 121.101 -2.582 RESID 104 (V): HA 4.905 4.905 4.858 0.047 RESID 104 (V): C 172.705 172.705 173.600 -0.895 RESID 104 (V): CA 57.413 57.413 58.120 -0.707 RESID 104 (V): CB 33.103 33.103 33.010 0.093 RESID 105 (P): HA 4.615 4.615 4.561 0.054 RESID 105 (P): C 176.557 176.557 176.036 0.521 RESID 105 (P): CA 63.554 63.554 63.072 0.482 RESID 105 (P): CB 32.666 32.666 32.319 0.346 RESID 106 (Y): N 121.923 121.923 124.406 -2.483 RESID 106 (Y): HA 3.830 3.830 4.327 -0.497 RESID 106 (Y): C 174.643 174.643 175.182 -0.539 RESID 106 (Y): CA 61.018 61.018 60.099 0.919 RESID 106 (Y): CB 39.387 39.387 38.608 0.779 RESID 107 (K): N 124.087 124.087 128.830 -4.743 RESID 107 (K): HA 4.181 4.181 4.508 -0.327 RESID 107 (K): C 176.443 176.443 175.862 0.581 RESID 107 (K): CA 54.777 54.777 54.553 0.224 RESID 107 (K): CB 35.925 35.925 33.779 2.146 RESID 108 (H): N 124.171 124.171 125.853 -1.682 RESID 108 (H): HA 3.960 3.960 3.916 0.044 RESID 108 (H): C 176.998 176.998 177.042 -0.044 RESID 108 (H): CA 59.599 59.599 60.428 -0.829 RESID 108 (H): CB 28.548 28.548 30.008 -1.460 RESID 109 (E): N 118.941 118.941 119.938 -0.997 RESID 109 (E): HA 3.913 3.913 3.998 -0.085 RESID 109 (E): C 177.738 177.738 178.798 -1.060 RESID 109 (E): CA 59.337 59.337 59.226 0.111 RESID 109 (E): CB 28.719 28.719 28.731 -0.012 RESID 110 (L): N 118.555 118.555 119.983 -1.428 RESID 110 (L): HA 4.001 4.001 3.887 0.114 RESID 110 (L): C 177.872 177.872 178.151 -0.279 RESID 110 (L): CA 56.373 56.373 57.484 -1.111 RESID 110 (L): CB 41.955 41.955 41.476 0.479 RESID 111 (I): N 117.129 117.129 118.472 -1.343 RESID 111 (I): HA 2.970 2.970 3.196 -0.226 RESID 111 (I): C 178.773 178.773 178.320 0.453 RESID 111 (I): CA 62.738 62.738 63.768 -1.030 RESID 111 (I): CB 35.418 35.418 35.913 -0.495 RESID 112 (S): N 116.165 116.165 115.811 0.354 RESID 112 (S): HA 4.000 4.000 3.902 0.098 RESID 112 (S): C 176.313 176.313 176.431 -0.118 RESID 112 (S): CA 61.433 61.433 62.235 -0.802 RESID 112 (S): CB 62.188 62.188 62.875 -0.687 RESID 113 (E): N 120.732 120.732 121.559 -0.827 RESID 113 (E): HA 3.986 3.986 3.848 0.138 RESID 113 (E): C 178.799 178.799 178.852 -0.053 RESID 113 (E): CA 58.521 58.521 59.395 -0.874 RESID 113 (E): CB 29.382 29.382 29.575 -0.192 RESID 114 (L): N 119.452 119.452 119.529 -0.077 RESID 114 (L): HA 3.723 3.723 3.736 -0.013 RESID 114 (L): C 179.184 179.184 179.394 -0.210 RESID 114 (L): CA 56.684 56.684 57.213 -0.529 RESID 114 (L): CB 39.987 39.987 41.156 -1.169 RESID 115 (S): N 112.708 112.708 114.086 -1.378 RESID 115 (S): HA 4.615 4.615 4.373 0.242 RESID 115 (S): C 174.994 174.994 176.021 -1.027 RESID 115 (S): CA 59.706 59.706 61.245 -1.538 RESID 115 (S): CB 63.512 63.512 63.229 0.283 RESID 116 (R): N 121.600 121.600 120.186 1.414 RESID 116 (R): HA 4.241 4.241 4.108 0.133 RESID 116 (R): C 176.893 176.893 176.810 0.083 RESID 116 (R): CA 57.022 57.022 57.656 -0.634 RESID 116 (R): CB 30.163 30.163 30.726 -0.563 RESID 117 (E): N 120.450 120.450 118.268 2.182 RESID 117 (E): HA 4.240 4.240 3.955 0.285 RESID 117 (E): C 177.260 177.260 176.097 1.163 RESID 117 (E): CA 57.042 57.042 57.240 -0.198 RESID 117 (E): CB 29.763 29.763 28.237 1.526 RESID 118 (G): N 108.905 108.905 104.255 4.650 RESID 118 (G): C 174.225 174.225 173.621 0.604 RESID 118 (G): CA 45.383 45.383 44.720 0.663 RESID 119 (H): N 117.625 117.625 121.783 -4.158 RESID 119 (H): HA 4.659 4.659 4.351 0.308 RESID 119 (H): C 174.439 174.439 173.909 0.530 RESID 119 (H): CA 55.413 55.413 56.436 -1.023 RESID 119 (H): CB 28.904 28.904 29.528 -0.624 RESID 120 (H): N 119.015 119.015 122.715 -3.700 RESID 120 (H): HA 4.672 4.672 4.575 0.097 RESID 120 (H): C 174.259 174.259 174.792 -0.533 RESID 120 (H): CA 55.321 55.321 54.246 1.075 RESID 120 (H): CB 29.098 29.098 31.475 -2.377 RESID 121 (H): N 119.872 119.872 117.156 2.716 RESID 121 (H): HA 4.680 4.680 4.544 0.136 RESID 121 (H): C 174.245 174.245 174.677 -0.432 RESID 121 (H): CA 55.389 55.389 55.397 -0.008 RESID 121 (H): CB 29.259 29.259 31.118 -1.859 RESID 122 (H): N 120.597 120.597 121.496 -0.899 RESID 122 (H): HA 4.687 4.687 4.590 0.097 RESID 122 (H): C 174.101 174.101 175.649 -1.548 RESID 122 (H): CA 55.386 55.386 56.627 -1.241 RESID 122 (H): CB 29.349 29.349 29.721 -0.371 RESID 123 (H): N 120.680 120.680 122.498 -1.818 RESID 123 (H): HA 4.656 4.656 4.545 0.111 RESID 123 (H): C 173.591 173.591 174.841 -1.250 RESID 123 (H): CA 55.563 55.563 56.435 -0.872 RESID 123 (H): CB 29.456 29.456 30.438 -0.982 N HA C CA CB H RESID 3 (L): 1.122 0.348 2.569 0.800 0.650 ----- RESID 4 (G): 4.433 ----- 2.106 0.220 ----- ----- RESID 5 (S): 2.265 -0.161 0.448 1.190 -2.128 ----- RESID 6 (E): 1.453 -0.202 -0.242 0.704 0.182 ----- RESID 7 (S): -0.390 0.204 -1.202 -2.272 1.094 ----- RESID 8 (E): 1.121 0.261 -0.386 -0.979 0.825 ----- RESID 9 (T): -1.735 0.173 -0.840 -2.943 0.831 ----- RESID 10 (G): 1.056 ----- 0.655 0.791 ----- ----- RESID 11 (N): -1.636 -0.506 1.149 0.353 -0.959 ----- RESID 12 (A): 0.754 0.611 2.099 -0.460 -0.432 ----- RESID 13 (V): -0.337 0.082 1.086 -0.297 0.117 ----- RESID 14 (V): -2.364 0.612 -0.372 -0.357 1.754 ----- RESID 15 (V): 0.166 0.063 0.993 -0.392 -0.023 ----- RESID 16 (F): 1.231 0.602 0.188 0.939 0.099 ----- RESID 17 (G): 0.807 ----- 0.255 -0.302 ----- ----- RESID 18 (Y): -2.888 -0.019 -0.478 -2.700 0.148 ----- RESID 19 (R): -4.138 -0.214 -0.731 0.323 -2.026 ----- RESID 20 (E): -0.800 -0.063 3.114 0.144 1.028 ----- RESID 21 (A): -1.726 0.177 0.235 0.202 1.357 ----- RESID 22 (I): -3.050 0.872 -0.659 -0.018 2.147 ----- RESID 23 (T): -0.573 -0.444 -1.158 0.977 1.312 ----- RESID 24 (K): -0.717 -0.421 -1.049 2.128 0.189 ----- RESID 25 (Q): -0.599 -0.190 0.214 1.184 -0.674 ----- RESID 26 (I): 0.742 0.244 0.518 -1.560 -2.110 ----- RESID 27 (L): -1.989 -0.115 0.420 0.582 -0.296 ----- RESID 28 (A): -1.016 -0.205 1.320 0.089 -0.326 ----- RESID 29 (Y): 2.260 -0.516 0.874 0.804 -1.626 ----- RESID 30 (F): -3.355 -0.519 3.188 1.625 -0.611 ----- RESID 31 (A): 3.076 0.293 -0.713 -0.711 -0.870 ----- RESID 32 (Q): -3.047 -0.039 0.093 -0.516 0.749 ----- RESID 33 (F): -2.075 0.307 -0.148 -2.769 -2.706 ----- RESID 34 (G): 1.476 ----- -2.079 -0.373 ----- ----- RESID 35 (E): -4.448 -0.158 1.084 0.468 -0.018 ----- RESID 36 (I): ----- 0.281 1.029 0.791 1.529 ----- RESID 37 (L): 2.608 0.375 1.891 -0.241 1.048 ----- RESID 38 (E): 3.256 0.046 -0.357 2.249 -2.202 ----- RESID 39 (D): -5.921 -0.240 -0.402 -0.783 0.500 ----- RESID 40 (L): 4.311 0.349 -0.273 -2.754 -0.491 ----- RESID 41 (E): 5.556 -0.002 1.676 0.844 0.565 ----- RESID 42 (S): -2.061 -0.542 1.470 3.377 -0.588 ----- RESID 43 (E): -9.782 -0.215 -0.321 0.817 1.471 ----- RESID 44 (L): -1.582 -0.261 0.467 0.186 -1.243 ----- RESID 45 (G): -1.461 ----- 0.021 1.042 ----- ----- RESID 46 (D): -3.379 0.377 0.443 -1.037 0.335 ----- RESID 47 (T): 2.401 0.328 0.050 -0.662 1.266 ----- RESID 48 (E): 0.900 0.202 -0.570 -1.608 -0.029 ----- RESID 49 (T): 4.484 0.034 0.391 -0.131 0.996 ----- RESID 50 (M): 2.543 -0.399 -0.019 2.220 0.788 ----- RESID 51 (R): 3.014 -0.177 1.455 1.035 -1.030 ----- RESID 52 (T): 7.674 -0.113 0.093 1.532 -0.828 ----- RESID 53 (P): ----- -0.030 0.833 0.470 -0.142 ----- RESID 54 (G): 3.457 ----- 1.360 0.577 ----- ----- RESID 55 (Y): 1.657 -0.420 2.802 3.076 -0.365 ----- RESID 56 (F): 2.088 -0.525 -0.365 1.298 -1.844 ----- RESID 57 (F): 2.619 -0.313 -0.490 0.835 -0.950 ----- RESID 58 (Q): 4.994 0.414 0.485 -0.058 1.998 ----- RESID 59 (Q): -2.389 -0.022 0.708 -0.926 0.959 ----- RESID 60 (A): -2.184 -0.181 0.698 0.397 -1.903 ----- RESID 61 (P): ----- 0.091 0.356 -0.865 -0.088 ----- RESID 62 (N): 5.177 -0.038 -0.615 -0.091 -0.320 ----- RESID 63 (R): 0.722 -0.230 0.780 2.072 -1.716 ----- RESID 64 (R): 1.327 0.076 -1.014 -1.276 0.647 ----- RESID 65 (R): 1.294 0.197 -0.319 -2.069 0.081 ----- RESID 66 (I): 5.035 -0.004 0.629 1.371 -0.893 ----- RESID 67 (S): -2.289 0.184 -0.729 -3.163 0.110 ----- RESID 68 (R): 5.256 0.205 0.858 0.862 0.901 ----- RESID 69 (E): 15.442 0.326 -0.562 -0.448 -0.382 ----- RESID 70 (H): -3.620 -0.609 -2.872 -0.680 -0.027 ----- RESID 71 (G): -4.999 ----- 1.078 -1.284 ----- ----- RESID 72 (R): 4.227 -0.023 1.196 2.503 0.902 ----- RESID 73 (T): -4.272 -0.327 -1.694 -3.039 0.318 ----- RESID 74 (W): -7.857 0.184 2.266 0.218 1.552 ----- RESID 75 (T): -4.970 -0.094 -2.763 -0.415 -2.200 ----- RESID 76 (K): 1.194 0.631 2.318 0.419 1.511 ----- RESID 77 (L): -1.441 -0.275 -0.958 1.230 2.907 ----- RESID 78 (T): 3.364 -0.193 0.205 0.453 -1.565 ----- RESID 79 (Y): -1.381 0.347 0.880 1.639 0.418 ----- RESID 80 (A): 2.598 0.105 1.435 0.401 0.823 ----- RESID 81 (N): -3.636 0.065 0.061 -0.033 0.765 ----- RESID 82 (H): -1.070 -0.021 -0.416 -1.540 -1.843 ----- RESID 83 (S): 0.360 -0.117 0.639 0.535 -1.242 ----- RESID 84 (S): 4.113 -0.249 -2.976 1.042 -0.119 ----- RESID 85 (Y): -1.535 -0.506 -2.360 -0.776 -0.909 ----- RESID 86 (L): -1.230 -0.321 0.970 0.083 -0.094 ----- RESID 87 (R): -0.174 -0.234 0.113 -1.615 -0.847 ----- RESID 88 (A): 0.867 -0.513 1.105 0.782 -0.261 ----- RESID 89 (L): -2.535 -0.270 3.458 2.304 0.563 ----- RESID 90 (R): -3.760 -0.084 0.344 1.026 -1.228 ----- RESID 91 (E): -7.175 -0.098 -0.273 -2.392 0.288 ----- RESID 92 (H): 3.188 -0.159 0.270 2.006 1.476 ----- RESID 93 (G): 10.725 ----- -0.185 -0.665 ----- ----- RESID 94 (T): 4.461 0.167 -1.264 -0.750 1.290 ----- RESID 95 (I): 1.393 0.235 0.338 -2.169 -0.976 ----- RESID 96 (Y): 1.279 -0.116 -1.284 -1.035 1.131 ----- RESID 97 (C): -0.950 -0.440 1.121 0.334 -1.622 ----- RESID 98 (G): -3.836 ----- 0.428 -0.018 ----- ----- RESID 99 (A): -0.054 -0.101 -0.474 0.031 0.090 ----- RESID 100 (A): 1.658 -0.062 0.151 0.198 -1.435 ----- RESID 101 (I): 1.217 0.374 -0.469 -1.442 2.175 ----- RESID 102 (G): -2.217 ----- 0.469 -1.432 ----- ----- RESID 103 (C): ----- 0.279 -2.007 1.065 -1.109 ----- RESID 104 (V): -2.582 0.047 -0.895 -0.707 0.093 ----- RESID 105 (P): ----- 0.054 0.521 0.482 0.346 ----- RESID 106 (Y): -2.483 -0.497 -0.539 0.919 0.779 ----- RESID 107 (K): -4.743 -0.327 0.581 0.224 2.146 ----- RESID 108 (H): -1.682 0.044 -0.044 -0.829 -1.460 ----- RESID 109 (E): -0.997 -0.085 -1.060 0.111 -0.012 ----- RESID 110 (L): -1.428 0.114 -0.279 -1.111 0.479 ----- RESID 111 (I): -1.343 -0.226 0.453 -1.030 -0.495 ----- RESID 112 (S): 0.354 0.098 -0.118 -0.802 -0.687 ----- RESID 113 (E): -0.827 0.138 -0.053 -0.874 -0.192 ----- RESID 114 (L): -0.077 -0.013 -0.210 -0.529 -1.169 ----- RESID 115 (S): -1.378 0.242 -1.027 -1.538 0.283 ----- RESID 116 (R): 1.414 0.133 0.083 -0.634 -0.563 ----- RESID 117 (E): 2.182 0.285 1.163 -0.198 1.526 ----- RESID 118 (G): 4.650 ----- 0.604 0.663 ----- ----- RESID 119 (H): -4.158 0.308 0.530 -1.023 -0.624 ----- RESID 120 (H): -3.700 0.097 -0.533 1.075 -2.377 ----- RESID 121 (H): 2.716 0.136 -0.432 -0.008 -1.859 ----- RESID 122 (H): -0.899 0.097 -1.548 -1.241 -0.371 ----- RESID 123 (H): -1.818 0.111 -1.250 -0.872 -0.982 ----- DATA CS_STAT_INFO N RMS: 3.525 ppm Count: 116 Average Difference: -0.060 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 122 Average Difference: -0.020 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.246 ppm Count: 122 Average Difference: -0.126 +/- 1.245 ppm DATA CS_STAT_INFO CA RMS: 1.285 ppm Count: 122 Average Difference: 0.055 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 111 Average Difference: 0.086 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.528 -0.361 RESID 2 (S): C 170.960 170.960 174.454 -3.494 RESID 2 (S): CA 57.139 57.139 57.861 -0.722 RESID 2 (S): CB 63.027 63.027 63.076 -0.049 RESID 3 (L): N 123.102 123.102 124.972 -1.870 RESID 3 (L): HA 4.415 4.415 3.873 0.542 RESID 3 (L): C 177.886 177.886 178.114 -0.228 RESID 3 (L): CA 55.625 55.625 56.864 -1.239 RESID 3 (L): CB 42.334 42.334 41.090 1.244 RESID 4 (G): N 110.546 110.546 104.371 6.175 RESID 4 (G): C 174.473 174.473 175.080 -0.607 RESID 4 (G): CA 45.270 45.270 44.686 0.584 RESID 5 (S): N 115.839 115.839 116.403 -0.564 RESID 5 (S): HA 4.472 4.472 4.129 0.343 RESID 5 (S): C 175.085 175.085 174.453 0.632 RESID 5 (S): CA 58.419 58.419 60.078 -1.659 RESID 5 (S): CB 63.648 63.648 61.796 1.852 RESID 6 (E): N 122.855 122.855 122.079 0.776 RESID 6 (E): HA 4.340 4.340 3.952 0.388 RESID 6 (E): C 176.767 176.767 175.357 1.410 RESID 6 (E): CA 57.020 57.020 57.338 -0.318 RESID 6 (E): CB 29.785 29.785 28.949 0.836 RESID 7 (S): N 116.046 116.046 114.687 1.359 RESID 7 (S): HA 4.444 4.444 4.529 -0.085 RESID 7 (S): C 174.946 174.946 174.205 0.741 RESID 7 (S): CA 58.587 58.587 57.953 0.634 RESID 7 (S): CB 63.645 63.645 65.231 -1.586 RESID 8 (E): N 122.758 122.758 119.354 3.404 RESID 8 (E): HA 4.372 4.372 4.141 0.231 RESID 8 (E): C 176.929 176.929 176.401 0.528 RESID 8 (E): CA 56.902 56.902 57.458 -0.556 RESID 8 (E): CB 29.837 29.837 28.457 1.380 RESID 9 (T): N 113.221 113.221 109.486 3.735 RESID 9 (T): HA 4.295 4.295 4.017 0.278 RESID 9 (T): C 175.371 175.371 175.370 0.001 RESID 9 (T): CA 62.279 62.279 65.117 -2.837 RESID 9 (T): CB 69.828 69.828 68.051 1.777 RESID 10 (G): N 110.774 110.774 112.582 -1.808 RESID 10 (G): C 173.283 173.283 173.390 -0.107 RESID 10 (G): CA 45.731 45.731 46.727 -0.996 RESID 11 (N): N 116.215 116.215 119.955 -3.740 RESID 11 (N): HA 4.267 4.267 4.562 -0.295 RESID 11 (N): C 174.352 174.352 174.633 -0.281 RESID 11 (N): CA 52.467 52.467 52.377 0.090 RESID 11 (N): CB 39.483 39.483 38.734 0.749 RESID 12 (A): N 121.979 121.979 123.157 -1.178 RESID 12 (A): HA 5.985 5.985 5.160 0.825 RESID 12 (A): C 177.325 177.325 176.170 1.155 RESID 12 (A): CA 50.537 50.537 51.418 -0.881 RESID 12 (A): CB 21.830 21.830 20.517 1.313 RESID 13 (V): N 116.191 116.191 118.183 -1.992 RESID 13 (V): HA 5.326 5.326 5.110 0.216 RESID 13 (V): C 175.275 175.275 174.085 1.190 RESID 13 (V): CA 58.762 58.762 59.092 -0.329 RESID 13 (V): CB 35.161 35.161 35.596 -0.435 RESID 14 (V): N 119.334 119.334 122.128 -2.794 RESID 14 (V): HA 5.238 5.238 4.830 0.408 RESID 14 (V): C 174.716 174.716 175.592 -0.876 RESID 14 (V): CA 61.296 61.296 61.730 -0.434 RESID 14 (V): CB 34.380 34.380 32.441 1.939 RESID 15 (V): N 127.812 127.812 128.520 -0.708 RESID 15 (V): HA 5.308 5.308 4.600 0.708 RESID 15 (V): C 176.256 176.256 175.342 0.914 RESID 15 (V): CA 60.155 60.155 62.255 -2.100 RESID 15 (V): CB 33.301 33.301 32.373 0.927 RESID 16 (F): N 122.243 122.243 120.476 1.767 RESID 16 (F): HA 5.919 5.919 5.702 0.217 RESID 16 (F): C 174.623 174.623 175.438 -0.815 RESID 16 (F): CA 56.135 56.135 55.403 0.732 RESID 16 (F): CB 42.093 42.093 42.180 -0.087 RESID 17 (G): N 106.894 106.894 107.338 -0.444 RESID 17 (G): C 174.023 174.023 173.522 0.501 RESID 17 (G): CA 44.961 44.961 45.458 -0.497 RESID 18 (Y): N 115.205 115.205 116.612 -1.407 RESID 18 (Y): HA 4.866 4.866 4.975 -0.109 RESID 18 (Y): C 173.847 173.847 173.151 0.696 RESID 18 (Y): CA 53.165 53.165 55.382 -2.217 RESID 18 (Y): CB 39.831 39.831 39.944 -0.113 RESID 19 (R): N 116.814 116.814 120.574 -3.760 RESID 19 (R): HA 4.455 4.455 4.694 -0.239 RESID 19 (R): C 177.198 177.198 177.242 -0.044 RESID 19 (R): CA 54.928 54.928 53.820 1.108 RESID 19 (R): CB 30.721 30.721 33.996 -3.275 RESID 20 (E): N 125.261 125.261 125.868 -0.607 RESID 20 (E): HA 4.057 4.057 4.034 0.023 RESID 20 (E): C 180.643 180.643 177.856 2.787 RESID 20 (E): CA 59.529 59.529 59.712 -0.183 RESID 20 (E): CB 29.863 29.863 29.557 0.306 RESID 21 (A): N 119.760 119.760 119.946 -0.186 RESID 21 (A): HA 4.354 4.354 4.184 0.170 RESID 21 (A): C 179.291 179.291 178.878 0.413 RESID 21 (A): CA 54.680 54.680 54.306 0.374 RESID 21 (A): CB 19.410 19.410 18.525 0.885 RESID 22 (I): N 109.751 109.751 113.318 -3.567 RESID 22 (I): HA 5.175 5.175 4.289 0.886 RESID 22 (I): C 175.636 175.636 176.286 -0.650 RESID 22 (I): CA 60.231 60.231 60.634 -0.403 RESID 22 (I): CB 38.445 38.445 36.741 1.704 RESID 23 (T): N 118.763 118.763 119.514 -0.751 RESID 23 (T): HA 3.375 3.375 3.848 -0.473 RESID 23 (T): C 175.159 175.159 176.417 -1.258 RESID 23 (T): CA 68.267 68.267 67.070 1.197 RESID 23 (T): CB 69.564 69.564 68.115 1.449 RESID 24 (K): N 118.723 118.723 119.981 -1.258 RESID 24 (K): HA 3.663 3.663 4.032 -0.369 RESID 24 (K): C 178.421 178.421 179.228 -0.807 RESID 24 (K): CA 61.054 61.054 59.299 1.755 RESID 24 (K): CB 31.781 31.781 31.574 0.207 RESID 25 (Q): N 118.276 118.276 119.304 -1.028 RESID 25 (Q): HA 4.043 4.043 4.103 -0.060 RESID 25 (Q): C 179.248 179.248 179.001 0.247 RESID 25 (Q): CA 59.680 59.680 59.031 0.649 RESID 25 (Q): CB 28.245 28.245 28.664 -0.419 RESID 26 (I): N 122.000 122.000 119.607 2.393 RESID 26 (I): HA 3.769 3.769 3.788 -0.019 RESID 26 (I): C 177.797 177.797 177.542 0.255 RESID 26 (I): CA 62.178 62.178 63.534 -1.356 RESID 26 (I): CB 35.591 35.591 38.156 -2.565 RESID 27 (L): N 119.685 119.685 122.778 -3.093 RESID 27 (L): HA 3.918 3.918 3.974 -0.056 RESID 27 (L): C 178.173 178.173 177.885 0.288 RESID 27 (L): CA 58.307 58.307 58.251 0.056 RESID 27 (L): CB 41.087 41.087 41.570 -0.483 RESID 28 (A): N 118.927 118.927 120.930 -2.003 RESID 28 (A): HA 3.862 3.862 4.083 -0.221 RESID 28 (A): C 179.693 179.693 178.585 1.108 RESID 28 (A): CA 54.902 54.902 54.848 0.054 RESID 28 (A): CB 18.116 18.116 18.136 -0.020 RESID 29 (Y): N 119.687 119.687 117.759 1.928 RESID 29 (Y): HA 3.922 3.922 4.326 -0.404 RESID 29 (Y): C 178.234 178.234 177.120 1.114 RESID 29 (Y): CA 61.136 61.136 60.840 0.296 RESID 29 (Y): CB 38.376 38.376 39.892 -1.516 RESID 30 (F): N 115.353 115.353 117.048 -1.695 RESID 30 (F): HA 3.929 3.929 4.542 -0.613 RESID 30 (F): C 180.031 180.031 176.813 3.218 RESID 30 (F): CA 61.815 61.815 60.165 1.650 RESID 30 (F): CB 37.951 37.951 39.600 -1.649 RESID 31 (A): N 125.929 125.929 121.873 4.056 RESID 31 (A): HA 4.462 4.462 4.254 0.208 RESID 31 (A): C 178.235 178.235 178.716 -0.481 RESID 31 (A): CA 53.794 53.794 54.462 -0.668 RESID 31 (A): CB 17.482 17.482 18.033 -0.551 RESID 32 (Q): N 113.541 113.541 116.291 -2.750 RESID 32 (Q): HA 3.956 3.956 4.071 -0.115 RESID 32 (Q): C 177.465 177.465 176.639 0.826 RESID 32 (Q): CA 56.959 56.959 58.024 -1.065 RESID 32 (Q): CB 29.085 29.085 28.815 0.270 RESID 33 (F): N 114.638 114.638 113.059 1.579 RESID 33 (F): HA 4.650 4.650 4.705 -0.055 RESID 33 (F): C 175.848 175.848 174.453 1.395 RESID 33 (F): CA 57.066 57.066 58.413 -1.347 RESID 33 (F): CB 37.930 37.930 42.514 -4.584 RESID 34 (G): N 106.452 106.452 106.550 -0.098 RESID 34 (G): C 170.428 170.428 172.768 -2.340 RESID 34 (G): CA 44.564 44.564 45.534 -0.970 RESID 35 (E): N 118.228 118.228 126.726 -8.498 RESID 35 (E): HA 4.166 4.166 4.237 -0.071 RESID 35 (E): C 175.939 175.939 175.603 0.336 RESID 35 (E): CA 57.385 57.385 56.852 0.533 RESID 35 (E): CB 30.115 30.115 30.020 0.094 RESID 36 (I): HA 4.564 4.564 4.088 0.476 RESID 36 (I): C 176.530 176.530 176.033 0.497 RESID 36 (I): CA 59.847 59.847 60.041 -0.194 RESID 36 (I): CB 41.594 41.594 39.626 1.968 RESID 37 (L): N 125.464 125.464 118.690 6.774 RESID 37 (L): HA 4.089 4.089 3.588 0.501 RESID 37 (L): C 178.470 178.470 176.272 2.198 RESID 37 (L): CA 57.114 57.114 56.868 0.246 RESID 37 (L): CB 42.176 42.176 40.938 1.238 RESID 38 (E): N 120.405 120.405 117.268 3.137 RESID 38 (E): HA 4.179 4.179 4.194 -0.015 RESID 38 (E): C 175.620 175.620 175.034 0.586 RESID 38 (E): CA 58.630 58.630 55.800 2.830 RESID 38 (E): CB 29.551 29.551 31.644 -2.093 RESID 39 (D): N 117.746 117.746 117.590 0.156 RESID 39 (D): HA 4.502 4.502 4.389 0.113 RESID 39 (D): C 176.811 176.811 175.491 1.320 RESID 39 (D): CA 53.870 53.870 55.381 -1.511 RESID 39 (D): CB 40.381 40.381 41.067 -0.686 RESID 40 (L): N 127.180 127.180 113.119 14.061 RESID 40 (L): HA 4.310 4.310 4.614 -0.304 RESID 40 (L): C 177.950 177.950 175.102 2.848 RESID 40 (L): CA 55.104 55.104 55.089 0.015 RESID 40 (L): CB 41.706 41.706 43.682 -1.976 RESID 41 (E): N 120.599 120.599 121.210 -0.611 RESID 41 (E): HA 3.930 3.930 4.636 -0.706 RESID 41 (E): C 178.353 178.353 175.790 2.563 RESID 41 (E): CA 59.238 59.238 54.659 4.579 RESID 41 (E): CB 29.391 29.391 32.970 -3.579 RESID 42 (S): N 114.356 114.356 119.692 -5.336 RESID 42 (S): HA 4.209 4.209 4.600 -0.391 RESID 42 (S): C 175.221 175.221 173.987 1.234 RESID 42 (S): CA 60.331 60.331 58.373 1.958 RESID 42 (S): CB 62.849 62.849 63.191 -0.342 RESID 43 (E): N 119.711 119.711 125.016 -5.305 RESID 43 (E): HA 4.286 4.286 4.149 0.137 RESID 43 (E): C 176.893 176.893 176.260 0.633 RESID 43 (E): CA 57.593 57.593 58.054 -0.461 RESID 43 (E): CB 30.441 30.441 30.013 0.428 RESID 44 (L): N 117.788 117.788 119.933 -2.145 RESID 44 (L): HA 4.354 4.354 4.473 -0.119 RESID 44 (L): C 177.944 177.944 177.325 0.619 RESID 44 (L): CA 54.941 54.941 53.910 1.031 RESID 44 (L): CB 42.375 42.375 41.636 0.739 RESID 45 (G): N 108.349 108.349 112.059 -3.710 RESID 45 (G): C 173.791 173.791 174.613 -0.822 RESID 45 (G): CA 45.637 45.637 46.034 -0.397 RESID 46 (D): N 119.869 119.869 120.476 -0.607 RESID 46 (D): HA 4.689 4.689 4.590 0.099 RESID 46 (D): C 176.628 176.628 177.465 -0.837 RESID 46 (D): CA 54.021 54.021 56.378 -2.357 RESID 46 (D): CB 41.096 41.096 40.416 0.680 RESID 47 (T): N 113.962 113.962 110.096 3.866 RESID 47 (T): HA 4.258 4.258 4.268 -0.010 RESID 47 (T): C 175.277 175.277 176.050 -0.773 RESID 47 (T): CA 62.715 62.715 63.077 -0.362 RESID 47 (T): CB 69.504 69.504 69.503 0.001 RESID 48 (E): N 121.748 121.748 120.205 1.543 RESID 48 (E): HA 4.235 4.235 4.031 0.204 RESID 48 (E): C 177.221 177.221 176.967 0.254 RESID 48 (E): CA 57.505 57.505 58.769 -1.264 RESID 48 (E): CB 29.718 29.718 28.417 1.301 RESID 49 (T): N 113.781 113.781 112.099 1.682 RESID 49 (T): HA 4.160 4.160 4.357 -0.197 RESID 49 (T): C 174.979 174.979 175.751 -0.772 RESID 49 (T): CA 62.989 62.989 63.878 -0.889 RESID 49 (T): CB 69.198 69.198 69.191 0.007 RESID 50 (M): N 121.133 121.133 122.623 -1.490 RESID 50 (M): HA 4.295 4.295 4.447 -0.152 RESID 50 (M): C 175.846 175.846 174.233 1.613 RESID 50 (M): CA 55.981 55.981 55.429 0.551 RESID 50 (M): CB 32.549 32.549 31.299 1.250 RESID 51 (R): N 120.641 120.641 122.506 -1.865 RESID 51 (R): HA 4.338 4.338 5.346 -1.008 RESID 51 (R): C 176.213 176.213 176.134 0.079 RESID 51 (R): CA 55.879 55.879 53.960 1.919 RESID 51 (R): CB 30.606 30.606 33.378 -2.772 RESID 52 (T): N 116.663 116.663 119.026 -2.363 RESID 52 (T): HA 4.564 4.564 4.144 0.420 RESID 52 (T): C 172.814 172.814 174.452 -1.638 RESID 52 (T): CA 59.828 59.828 62.776 -2.948 RESID 52 (T): CB 69.498 69.498 68.357 1.141 RESID 53 (P): HA 4.340 4.340 4.365 -0.025 RESID 53 (P): C 177.518 177.518 176.019 1.499 RESID 53 (P): CA 63.990 63.990 63.111 0.879 RESID 53 (P): CB 31.917 31.917 30.334 1.583 RESID 54 (G): N 108.804 108.804 108.314 0.490 RESID 54 (G): C 174.121 174.121 172.717 1.404 RESID 54 (G): CA 45.369 45.369 45.509 -0.140 RESID 55 (Y): N 119.872 119.872 116.408 3.464 RESID 55 (Y): HA 4.360 4.360 4.765 -0.405 RESID 55 (Y): C 175.550 175.550 173.404 2.146 RESID 55 (Y): CA 58.508 58.508 55.054 3.454 RESID 55 (Y): CB 38.907 38.907 39.488 -0.581 RESID 56 (F): N 121.248 121.248 120.062 1.186 RESID 56 (F): HA 4.429 4.429 4.747 -0.318 RESID 56 (F): C 175.354 175.354 176.216 -0.862 RESID 56 (F): CA 58.138 58.138 57.174 0.964 RESID 56 (F): CB 39.513 39.513 40.367 -0.854 RESID 57 (F): N 121.226 121.226 121.992 -0.766 RESID 57 (F): HA 4.473 4.473 4.971 -0.498 RESID 57 (F): C 175.182 175.182 175.489 -0.307 RESID 57 (F): CA 57.826 57.826 57.273 0.553 RESID 57 (F): CB 39.529 39.529 39.662 -0.133 RESID 58 (Q): N 121.160 121.160 124.306 -3.146 RESID 58 (Q): HA 4.232 4.232 4.466 -0.234 RESID 58 (Q): C 175.287 175.287 175.127 0.160 RESID 58 (Q): CA 55.406 55.406 54.340 1.066 RESID 58 (Q): CB 29.477 29.477 30.558 -1.081 RESID 59 (Q): N 120.923 120.923 126.617 -5.694 RESID 59 (Q): HA 4.286 4.286 4.470 -0.184 RESID 59 (Q): C 175.318 175.318 176.108 -0.790 RESID 59 (Q): CA 55.297 55.297 58.115 -2.818 RESID 59 (Q): CB 29.419 29.419 29.433 -0.014 RESID 60 (A): N 126.737 126.737 120.369 6.368 RESID 60 (A): HA 4.536 4.536 4.157 0.379 RESID 60 (A): C 175.924 175.924 175.217 0.707 RESID 60 (A): CA 50.682 50.682 52.019 -1.337 RESID 60 (A): CB 18.173 18.173 17.554 0.619 RESID 61 (P): HA 4.404 4.404 4.381 0.023 RESID 61 (P): C 176.902 176.902 176.501 0.401 RESID 61 (P): CA 63.549 63.549 63.065 0.484 RESID 61 (P): CB 31.981 31.981 30.877 1.104 RESID 62 (N): N 116.490 116.490 118.232 -1.742 RESID 62 (N): HA 4.600 4.600 4.384 0.216 RESID 62 (N): C 174.942 174.942 174.579 0.363 RESID 62 (N): CA 53.299 53.299 54.444 -1.145 RESID 62 (N): CB 38.021 38.021 37.281 0.740 RESID 63 (R): N 120.117 120.117 118.806 1.311 RESID 63 (R): HA 4.361 4.361 4.517 -0.156 RESID 63 (R): C 175.853 175.853 175.206 0.647 RESID 63 (R): CA 55.555 55.555 53.951 1.604 RESID 63 (R): CB 31.085 31.085 32.270 -1.185 RESID 64 (R): N 123.061 123.061 122.521 0.540 RESID 64 (R): HA 4.300 4.300 4.208 0.092 RESID 64 (R): C 175.995 175.995 177.038 -1.043 RESID 64 (R): CA 56.003 56.003 57.354 -1.351 RESID 64 (R): CB 30.480 30.480 29.260 1.220 RESID 65 (R): N 123.698 123.698 123.177 0.521 RESID 65 (R): HA 4.576 4.576 4.395 0.181 RESID 65 (R): C 176.085 176.085 177.905 -1.820 RESID 65 (R): CA 55.448 55.448 59.310 -3.862 RESID 65 (R): CB 31.155 31.155 30.853 0.302 RESID 66 (I): N 120.928 120.928 112.907 8.021 RESID 66 (I): HA 4.435 4.435 4.497 -0.062 RESID 66 (I): C 175.488 175.488 176.082 -0.594 RESID 66 (I): CA 60.214 60.214 63.511 -3.297 RESID 66 (I): CB 40.154 40.154 39.447 0.707 RESID 67 (S): N 119.534 119.534 115.390 4.144 RESID 67 (S): HA 4.431 4.431 4.476 -0.045 RESID 67 (S): C 174.034 174.034 172.994 1.040 RESID 67 (S): CA 58.599 58.599 59.733 -1.134 RESID 67 (S): CB 63.499 63.499 63.371 0.128 RESID 68 (R): N 124.936 124.936 121.321 3.615 RESID 68 (R): HA 4.575 4.575 4.775 -0.200 RESID 68 (R): C 175.967 175.967 175.007 0.960 RESID 68 (R): CA 55.454 55.454 54.202 1.252 RESID 68 (R): CB 32.473 32.473 32.582 -0.109 RESID 69 (E): N 136.462 136.462 121.850 14.612 RESID 69 (E): HA 4.505 4.505 4.361 0.144 RESID 69 (E): C 174.852 174.852 175.182 -0.330 RESID 69 (E): CA 56.194 56.194 56.433 -0.239 RESID 69 (E): CB 29.801 29.801 30.967 -1.166 RESID 70 (H): N 120.728 120.728 119.644 1.084 RESID 70 (H): HA 3.736 3.736 5.024 -1.288 RESID 70 (H): C 171.455 171.455 173.633 -2.178 RESID 70 (H): CA 54.574 54.574 53.592 0.982 RESID 70 (H): CB 31.116 31.116 32.465 -1.349 RESID 71 (G): N 108.698 108.698 108.326 0.372 RESID 71 (G): C 174.611 174.611 172.731 1.880 RESID 71 (G): CA 43.064 43.064 43.248 -0.185 RESID 72 (R): N 123.350 123.350 121.554 1.796 RESID 72 (R): HA 4.195 4.195 3.704 0.491 RESID 72 (R): C 178.495 178.495 175.969 2.526 RESID 72 (R): CA 60.196 60.196 59.193 1.003 RESID 72 (R): CB 30.822 30.822 28.833 1.989 RESID 73 (T): N 103.467 103.467 109.500 -6.033 RESID 73 (T): HA 4.196 4.196 4.429 -0.233 RESID 73 (T): C 171.300 171.300 172.603 -1.303 RESID 73 (T): CA 59.336 59.336 61.259 -1.923 RESID 73 (T): CB 69.837 69.837 69.505 0.332 RESID 74 (W): N 112.582 112.582 119.825 -7.243 RESID 74 (W): HA 5.707 5.707 5.924 -0.217 RESID 74 (W): C 176.667 176.667 174.037 2.630 RESID 74 (W): CA 54.882 54.882 54.857 0.025 RESID 74 (W): CB 32.860 32.860 32.685 0.175 RESID 75 (T): N 114.629 114.629 116.636 -2.007 RESID 75 (T): HA 4.594 4.594 4.943 -0.349 RESID 75 (T): C 170.237 170.237 172.913 -2.676 RESID 75 (T): CA 61.354 61.354 61.319 0.035 RESID 75 (T): CB 69.887 69.887 72.091 -2.204 RESID 76 (K): N 130.596 130.596 129.683 0.913 RESID 76 (K): HA 5.722 5.722 5.314 0.408 RESID 76 (K): C 177.934 177.934 175.878 2.056 RESID 76 (K): CA 56.040 56.040 55.216 0.824 RESID 76 (K): CB 35.170 35.170 33.406 1.764 RESID 77 (L): N 128.006 128.006 124.047 3.959 RESID 77 (L): HA 4.287 4.287 4.976 -0.689 RESID 77 (L): C 174.557 174.557 175.102 -0.545 RESID 77 (L): CA 55.298 55.298 53.449 1.849 RESID 77 (L): CB 46.100 46.100 44.887 1.213 RESID 78 (T): N 123.666 123.666 115.083 8.583 RESID 78 (T): HA 4.435 4.435 4.667 -0.232 RESID 78 (T): C 174.067 174.067 174.191 -0.124 RESID 78 (T): CA 62.500 62.500 62.379 0.121 RESID 78 (T): CB 67.902 67.902 69.666 -1.764 RESID 79 (Y): N 125.290 125.290 125.694 -0.404 RESID 79 (Y): HA 4.952 4.952 4.536 0.416 RESID 79 (Y): C 176.523 176.523 177.415 -0.892 RESID 79 (Y): CA 59.379 59.379 59.197 0.182 RESID 79 (Y): CB 39.819 39.819 38.971 0.848 RESID 80 (A): N 121.971 121.971 121.858 0.113 RESID 80 (A): HA 4.060 4.060 3.876 0.184 RESID 80 (A): C 177.255 177.255 176.545 0.710 RESID 80 (A): CA 53.930 53.930 54.238 -0.308 RESID 80 (A): CB 19.186 19.186 17.105 2.081 RESID 81 (N): N 112.786 112.786 118.280 -5.494 RESID 81 (N): HA 5.097 5.097 4.952 0.145 RESID 81 (N): C 175.438 175.438 175.535 -0.097 RESID 81 (N): CA 51.488 51.488 52.732 -1.244 RESID 81 (N): CB 41.430 41.430 39.826 1.604 RESID 82 (H): N 123.560 123.560 122.753 0.807 RESID 82 (H): HA 4.287 4.287 4.424 -0.137 RESID 82 (H): C 176.494 176.494 176.893 -0.399 RESID 82 (H): CA 59.091 59.091 59.479 -0.388 RESID 82 (H): CB 28.563 28.563 30.097 -1.534 RESID 83 (S): N 114.623 114.623 114.732 -0.109 RESID 83 (S): HA 4.095 4.095 4.244 -0.149 RESID 83 (S): C 177.619 177.619 176.752 0.867 RESID 83 (S): CA 61.637 61.637 61.760 -0.123 RESID 83 (S): CB 61.644 61.644 62.567 -0.923 RESID 84 (S): N 120.863 120.863 115.980 4.883 RESID 84 (S): HA 3.935 3.935 3.878 0.057 RESID 84 (S): C 173.466 173.466 175.669 -2.203 RESID 84 (S): CA 62.250 62.250 60.866 1.384 RESID 84 (S): CB 62.700 62.700 62.922 -0.222 RESID 85 (Y): N 122.263 122.263 122.854 -0.591 RESID 85 (Y): HA 3.769 3.769 3.950 -0.181 RESID 85 (Y): C 175.010 175.010 176.896 -1.886 RESID 85 (Y): CA 60.673 60.673 61.123 -0.450 RESID 85 (Y): CB 37.625 37.625 37.968 -0.343 RESID 86 (L): N 117.366 117.366 116.915 0.451 RESID 86 (L): HA 3.537 3.537 3.868 -0.331 RESID 86 (L): C 179.942 179.942 179.002 0.940 RESID 86 (L): CA 57.269 57.269 57.140 0.129 RESID 86 (L): CB 41.694 41.694 40.574 1.120 RESID 87 (R): N 118.578 118.578 118.280 0.298 RESID 87 (R): HA 3.848 3.848 4.012 -0.164 RESID 87 (R): C 178.784 178.784 178.463 0.321 RESID 87 (R): CA 57.441 57.441 58.922 -1.481 RESID 87 (R): CB 28.941 28.941 30.196 -1.255 RESID 88 (A): N 123.868 123.868 121.394 2.474 RESID 88 (A): HA 3.543 3.543 4.288 -0.745 RESID 88 (A): C 179.517 179.517 178.627 0.890 RESID 88 (A): CA 55.414 55.414 53.463 1.951 RESID 88 (A): CB 18.142 18.142 18.123 0.019 RESID 89 (L): N 114.573 114.573 117.866 -3.293 RESID 89 (L): HA 3.924 3.924 3.940 -0.016 RESID 89 (L): C 180.088 180.088 176.419 3.669 RESID 89 (L): CA 57.417 57.417 54.898 2.519 RESID 89 (L): CB 41.886 41.886 41.413 0.473 RESID 90 (R): N 116.735 116.735 119.879 -3.144 RESID 90 (R): HA 4.132 4.132 4.005 0.127 RESID 90 (R): C 177.429 177.429 175.848 1.581 RESID 90 (R): CA 57.799 57.799 57.346 0.453 RESID 90 (R): CB 29.834 29.834 29.192 0.642 RESID 91 (E): N 115.787 115.787 123.035 -7.248 RESID 91 (E): HA 4.147 4.147 4.687 -0.540 RESID 91 (E): C 176.303 176.303 175.597 0.706 RESID 91 (E): CA 55.336 55.336 54.467 0.869 RESID 91 (E): CB 29.705 29.705 31.630 -1.925 RESID 92 (H): N 118.997 118.997 118.861 0.136 RESID 92 (H): HA 4.271 4.271 4.176 0.095 RESID 92 (H): C 176.823 176.823 175.792 1.031 RESID 92 (H): CA 59.453 59.453 58.812 0.641 RESID 92 (H): CB 30.812 30.812 29.695 1.117 RESID 93 (G): N 116.944 116.944 116.276 0.668 RESID 93 (G): C 174.512 174.512 174.541 -0.029 RESID 93 (G): CA 44.976 44.976 44.683 0.293 RESID 94 (T): N 117.838 117.838 121.089 -3.251 RESID 94 (T): HA 4.059 4.059 4.498 -0.439 RESID 94 (T): C 172.656 172.656 173.004 -0.348 RESID 94 (T): CA 63.330 63.330 62.734 0.596 RESID 94 (T): CB 69.936 69.936 67.863 2.073 RESID 95 (I): N 124.155 124.155 127.181 -3.026 RESID 95 (I): HA 4.388 4.388 4.339 0.049 RESID 95 (I): C 175.534 175.534 175.118 0.416 RESID 95 (I): CA 59.777 59.777 60.917 -1.140 RESID 95 (I): CB 35.990 35.990 38.660 -2.670 RESID 96 (Y): N 130.370 130.370 128.497 1.873 RESID 96 (Y): HA 4.563 4.563 4.759 -0.196 RESID 96 (Y): C 174.539 174.539 175.554 -1.015 RESID 96 (Y): CA 57.456 57.456 57.718 -0.262 RESID 96 (Y): CB 41.727 41.727 41.328 0.399 RESID 97 (C): N 123.936 123.936 125.496 -1.560 RESID 97 (C): HA 3.658 3.658 3.848 -0.190 RESID 97 (C): C 175.798 175.798 175.241 0.557 RESID 97 (C): CA 60.821 60.821 59.943 0.878 RESID 97 (C): CB 25.479 25.479 27.369 -1.890 RESID 98 (G): N 103.268 103.268 105.000 -1.732 RESID 98 (G): C 173.270 173.270 173.212 0.058 RESID 98 (G): CA 45.312 45.312 44.530 0.782 RESID 99 (A): N 123.511 123.511 122.421 1.090 RESID 99 (A): HA 4.695 4.695 4.724 -0.029 RESID 99 (A): C 175.215 175.215 175.082 0.133 RESID 99 (A): CA 50.778 50.778 50.479 0.299 RESID 99 (A): CB 21.755 21.755 21.656 0.099 RESID 100 (A): N 124.957 124.957 124.456 0.501 RESID 100 (A): HA 4.633 4.633 5.314 -0.681 RESID 100 (A): C 177.477 177.477 177.661 -0.184 RESID 100 (A): CA 51.523 51.523 50.825 0.698 RESID 100 (A): CB 18.169 18.169 19.493 -1.324 RESID 101 (I): N 121.598 121.598 119.443 2.155 RESID 101 (I): HA 4.455 4.455 4.463 -0.008 RESID 101 (I): C 175.956 175.956 175.003 0.953 RESID 101 (I): CA 59.964 59.964 59.901 0.063 RESID 101 (I): CB 39.835 39.835 38.741 1.094 RESID 102 (G): N 113.717 113.717 111.313 2.404 RESID 102 (G): C 172.857 172.857 171.594 1.263 RESID 102 (G): CA 42.444 42.444 43.599 -1.155 RESID 103 (C): HA 5.534 5.534 5.622 -0.088 RESID 103 (C): C 172.624 172.624 173.259 -0.635 RESID 103 (C): CA 58.703 58.703 56.416 2.287 RESID 103 (C): CB 27.343 27.343 29.780 -2.437 RESID 104 (V): N 118.519 118.519 122.788 -4.269 RESID 104 (V): HA 4.905 4.905 4.717 0.188 RESID 104 (V): C 172.705 172.705 173.484 -0.779 RESID 104 (V): CA 57.413 57.413 57.956 -0.543 RESID 104 (V): CB 33.103 33.103 33.519 -0.416 RESID 105 (P): HA 4.615 4.615 4.540 0.075 RESID 105 (P): C 176.557 176.557 176.519 0.038 RESID 105 (P): CA 63.554 63.554 62.687 0.867 RESID 105 (P): CB 32.666 32.666 32.352 0.314 RESID 106 (Y): N 121.923 121.923 123.704 -1.781 RESID 106 (Y): HA 3.830 3.830 4.295 -0.465 RESID 106 (Y): C 174.643 174.643 174.651 -0.008 RESID 106 (Y): CA 61.018 61.018 60.166 0.852 RESID 106 (Y): CB 39.387 39.387 38.892 0.495 RESID 107 (K): N 124.087 124.087 128.255 -4.168 RESID 107 (K): HA 4.181 4.181 4.386 -0.205 RESID 107 (K): C 176.443 176.443 175.512 0.931 RESID 107 (K): CA 54.777 54.777 54.284 0.493 RESID 107 (K): CB 35.925 35.925 35.689 0.236 RESID 108 (H): N 124.171 124.171 124.449 -0.278 RESID 108 (H): HA 3.960 3.960 4.021 -0.061 RESID 108 (H): C 176.998 176.998 176.726 0.272 RESID 108 (H): CA 59.599 59.599 60.064 -0.465 RESID 108 (H): CB 28.548 28.548 30.340 -1.792 RESID 109 (E): N 118.941 118.941 119.971 -1.030 RESID 109 (E): HA 3.913 3.913 4.011 -0.098 RESID 109 (E): C 177.738 177.738 178.579 -0.841 RESID 109 (E): CA 59.337 59.337 58.782 0.555 RESID 109 (E): CB 28.719 28.719 29.138 -0.419 RESID 110 (L): N 118.555 118.555 120.317 -1.762 RESID 110 (L): HA 4.001 4.001 3.865 0.136 RESID 110 (L): C 177.872 177.872 178.151 -0.279 RESID 110 (L): CA 56.373 56.373 57.575 -1.202 RESID 110 (L): CB 41.955 41.955 41.553 0.402 RESID 111 (I): N 117.129 117.129 118.302 -1.173 RESID 111 (I): HA 2.970 2.970 3.178 -0.208 RESID 111 (I): C 178.773 178.773 178.227 0.546 RESID 111 (I): CA 62.738 62.738 63.316 -0.578 RESID 111 (I): CB 35.418 35.418 36.028 -0.610 RESID 112 (S): N 116.165 116.165 116.140 0.025 RESID 112 (S): HA 4.000 4.000 3.913 0.087 RESID 112 (S): C 176.313 176.313 176.341 -0.028 RESID 112 (S): CA 61.433 61.433 62.570 -1.137 RESID 112 (S): CB 62.188 62.188 62.667 -0.479 RESID 113 (E): N 120.732 120.732 121.699 -0.967 RESID 113 (E): HA 3.986 3.986 3.936 0.050 RESID 113 (E): C 178.799 178.799 178.869 -0.070 RESID 113 (E): CA 58.521 58.521 58.906 -0.385 RESID 113 (E): CB 29.382 29.382 29.085 0.297 RESID 114 (L): N 119.452 119.452 120.483 -1.031 RESID 114 (L): HA 3.723 3.723 3.803 -0.080 RESID 114 (L): C 179.184 179.184 179.502 -0.318 RESID 114 (L): CA 56.684 56.684 57.122 -0.438 RESID 114 (L): CB 39.987 39.987 41.161 -1.174 RESID 115 (S): N 112.708 112.708 115.052 -2.344 RESID 115 (S): HA 4.615 4.615 4.427 0.188 RESID 115 (S): C 174.994 174.994 176.102 -1.108 RESID 115 (S): CA 59.706 59.706 60.959 -1.253 RESID 115 (S): CB 63.512 63.512 63.212 0.300 RESID 116 (R): N 121.600 121.600 119.505 2.095 RESID 116 (R): HA 4.241 4.241 4.261 -0.020 RESID 116 (R): C 176.893 176.893 176.343 0.550 RESID 116 (R): CA 57.022 57.022 56.047 0.975 RESID 116 (R): CB 30.163 30.163 30.691 -0.528 RESID 117 (E): N 120.450 120.450 115.899 4.551 RESID 117 (E): HA 4.240 4.240 3.964 0.276 RESID 117 (E): C 177.260 177.260 175.770 1.490 RESID 117 (E): CA 57.042 57.042 56.994 0.048 RESID 117 (E): CB 29.763 29.763 27.372 2.391 RESID 118 (G): N 108.905 108.905 108.983 -0.078 RESID 118 (G): C 174.225 174.225 172.751 1.474 RESID 118 (G): CA 45.383 45.383 45.295 0.088 RESID 119 (H): N 117.625 117.625 116.793 0.832 RESID 119 (H): HA 4.659 4.659 4.708 -0.049 RESID 119 (H): C 174.439 174.439 174.360 0.079 RESID 119 (H): CA 55.413 55.413 55.733 -0.321 RESID 119 (H): CB 28.904 28.904 31.895 -2.991 RESID 120 (H): N 119.015 119.015 119.822 -0.807 RESID 120 (H): HA 4.672 4.672 4.342 0.330 RESID 120 (H): C 174.259 174.259 174.749 -0.490 RESID 120 (H): CA 55.321 55.321 57.399 -2.078 RESID 120 (H): CB 29.098 29.098 30.130 -1.032 RESID 121 (H): N 119.872 119.872 117.485 2.387 RESID 121 (H): HA 4.680 4.680 4.799 -0.119 RESID 121 (H): C 174.245 174.245 174.664 -0.419 RESID 121 (H): CA 55.389 55.389 55.804 -0.415 RESID 121 (H): CB 29.259 29.259 31.429 -2.170 RESID 122 (H): N 120.597 120.597 122.374 -1.777 RESID 122 (H): HA 4.687 4.687 4.793 -0.106 RESID 122 (H): C 174.101 174.101 174.414 -0.313 RESID 122 (H): CA 55.386 55.386 55.716 -0.330 RESID 122 (H): CB 29.349 29.349 30.645 -1.296 RESID 123 (H): N 120.680 120.680 121.405 -0.725 RESID 123 (H): HA 4.656 4.656 4.461 0.195 RESID 123 (H): C 173.591 173.591 174.491 -0.900 RESID 123 (H): CA 55.563 55.563 56.213 -0.650 RESID 123 (H): CB 29.456 29.456 28.699 0.757 N HA C CA CB H RESID 3 (L): -1.870 0.542 -0.228 -1.239 1.244 ----- RESID 4 (G): 6.175 ----- -0.607 0.584 ----- ----- RESID 5 (S): -0.564 0.343 0.632 -1.659 1.852 ----- RESID 6 (E): 0.776 0.388 1.410 -0.318 0.836 ----- RESID 7 (S): 1.359 -0.085 0.741 0.634 -1.586 ----- RESID 8 (E): 3.404 0.231 0.528 -0.556 1.380 ----- RESID 9 (T): 3.735 0.278 0.001 -2.837 1.777 ----- RESID 10 (G): -1.808 ----- -0.107 -0.996 ----- ----- RESID 11 (N): -3.740 -0.295 -0.281 0.090 0.749 ----- RESID 12 (A): -1.178 0.825 1.155 -0.881 1.313 ----- RESID 13 (V): -1.992 0.216 1.190 -0.329 -0.435 ----- RESID 14 (V): -2.794 0.408 -0.876 -0.434 1.939 ----- RESID 15 (V): -0.708 0.708 0.914 -2.100 0.927 ----- RESID 16 (F): 1.767 0.217 -0.815 0.732 -0.087 ----- RESID 17 (G): -0.444 ----- 0.501 -0.497 ----- ----- RESID 18 (Y): -1.407 -0.109 0.696 -2.217 -0.113 ----- RESID 19 (R): -3.760 -0.239 -0.044 1.108 -3.275 ----- RESID 20 (E): -0.607 0.023 2.787 -0.183 0.306 ----- RESID 21 (A): -0.186 0.170 0.413 0.374 0.885 ----- RESID 22 (I): -3.567 0.886 -0.650 -0.403 1.704 ----- RESID 23 (T): -0.751 -0.473 -1.258 1.197 1.449 ----- RESID 24 (K): -1.258 -0.369 -0.807 1.755 0.207 ----- RESID 25 (Q): -1.028 -0.060 0.247 0.649 -0.419 ----- RESID 26 (I): 2.393 -0.019 0.255 -1.356 -2.565 ----- RESID 27 (L): -3.093 -0.056 0.288 0.056 -0.483 ----- RESID 28 (A): -2.003 -0.221 1.108 0.054 -0.020 ----- RESID 29 (Y): 1.928 -0.404 1.114 0.296 -1.516 ----- RESID 30 (F): -1.695 -0.613 3.218 1.650 -1.649 ----- RESID 31 (A): 4.056 0.208 -0.481 -0.668 -0.551 ----- RESID 32 (Q): -2.750 -0.115 0.826 -1.065 0.270 ----- RESID 33 (F): 1.579 -0.055 1.395 -1.347 -4.584 ----- RESID 34 (G): -0.098 ----- -2.340 -0.970 ----- ----- RESID 35 (E): -8.498 -0.071 0.336 0.533 0.094 ----- RESID 36 (I): ----- 0.476 0.497 -0.194 1.968 ----- RESID 37 (L): 6.774 0.501 2.198 0.246 1.238 ----- RESID 38 (E): 3.137 -0.015 0.586 2.830 -2.093 ----- RESID 39 (D): 0.156 0.113 1.320 -1.511 -0.686 ----- RESID 40 (L): 14.061 -0.304 2.848 0.015 -1.976 ----- RESID 41 (E): -0.611 -0.706 2.563 4.579 -3.579 ----- RESID 42 (S): -5.336 -0.391 1.234 1.958 -0.342 ----- RESID 43 (E): -5.305 0.137 0.633 -0.461 0.428 ----- RESID 44 (L): -2.145 -0.119 0.619 1.031 0.739 ----- RESID 45 (G): -3.710 ----- -0.822 -0.397 ----- ----- RESID 46 (D): -0.607 0.099 -0.837 -2.357 0.680 ----- RESID 47 (T): 3.866 -0.010 -0.773 -0.362 0.001 ----- RESID 48 (E): 1.543 0.204 0.254 -1.264 1.301 ----- RESID 49 (T): 1.682 -0.197 -0.772 -0.889 0.007 ----- RESID 50 (M): -1.490 -0.152 1.613 0.551 1.250 ----- RESID 51 (R): -1.865 -1.008 0.079 1.919 -2.772 ----- RESID 52 (T): -2.363 0.420 -1.638 -2.948 1.141 ----- RESID 53 (P): ----- -0.025 1.499 0.879 1.583 ----- RESID 54 (G): 0.490 ----- 1.404 -0.140 ----- ----- RESID 55 (Y): 3.464 -0.405 2.146 3.454 -0.581 ----- RESID 56 (F): 1.186 -0.318 -0.862 0.964 -0.854 ----- RESID 57 (F): -0.766 -0.498 -0.307 0.553 -0.133 ----- RESID 58 (Q): -3.146 -0.234 0.160 1.066 -1.081 ----- RESID 59 (Q): -5.694 -0.184 -0.790 -2.818 -0.014 ----- RESID 60 (A): 6.368 0.379 0.707 -1.337 0.619 ----- RESID 61 (P): ----- 0.023 0.401 0.484 1.104 ----- RESID 62 (N): -1.742 0.216 0.363 -1.145 0.740 ----- RESID 63 (R): 1.311 -0.156 0.647 1.604 -1.185 ----- RESID 64 (R): 0.540 0.092 -1.043 -1.351 1.220 ----- RESID 65 (R): 0.521 0.181 -1.820 -3.862 0.302 ----- RESID 66 (I): 8.021 -0.062 -0.594 -3.297 0.707 ----- RESID 67 (S): 4.144 -0.045 1.040 -1.134 0.128 ----- RESID 68 (R): 3.615 -0.200 0.960 1.252 -0.109 ----- RESID 69 (E): 14.612 0.144 -0.330 -0.239 -1.166 ----- RESID 70 (H): 1.084 -1.288 -2.178 0.982 -1.349 ----- RESID 71 (G): 0.372 ----- 1.880 -0.185 ----- ----- RESID 72 (R): 1.796 0.491 2.526 1.003 1.989 ----- RESID 73 (T): -6.033 -0.233 -1.303 -1.923 0.332 ----- RESID 74 (W): -7.243 -0.217 2.630 0.025 0.175 ----- RESID 75 (T): -2.007 -0.349 -2.676 0.035 -2.204 ----- RESID 76 (K): 0.913 0.408 2.056 0.824 1.764 ----- RESID 77 (L): 3.959 -0.689 -0.545 1.849 1.213 ----- RESID 78 (T): 8.583 -0.232 -0.124 0.121 -1.764 ----- RESID 79 (Y): -0.404 0.416 -0.892 0.182 0.848 ----- RESID 80 (A): 0.113 0.184 0.710 -0.308 2.081 ----- RESID 81 (N): -5.494 0.145 -0.097 -1.244 1.604 ----- RESID 82 (H): 0.807 -0.137 -0.399 -0.388 -1.534 ----- RESID 83 (S): -0.109 -0.149 0.867 -0.123 -0.923 ----- RESID 84 (S): 4.883 0.057 -2.203 1.384 -0.222 ----- RESID 85 (Y): -0.591 -0.181 -1.886 -0.450 -0.343 ----- RESID 86 (L): 0.451 -0.331 0.940 0.129 1.120 ----- RESID 87 (R): 0.298 -0.164 0.321 -1.481 -1.255 ----- RESID 88 (A): 2.474 -0.745 0.890 1.951 0.019 ----- RESID 89 (L): -3.293 -0.016 3.669 2.519 0.473 ----- RESID 90 (R): -3.144 0.127 1.581 0.453 0.642 ----- RESID 91 (E): -7.248 -0.540 0.706 0.869 -1.925 ----- RESID 92 (H): 0.136 0.095 1.031 0.641 1.117 ----- RESID 93 (G): 0.668 ----- -0.029 0.293 ----- ----- RESID 94 (T): -3.251 -0.439 -0.348 0.596 2.073 ----- RESID 95 (I): -3.026 0.049 0.416 -1.140 -2.670 ----- RESID 96 (Y): 1.873 -0.196 -1.015 -0.262 0.399 ----- RESID 97 (C): -1.560 -0.190 0.557 0.878 -1.890 ----- RESID 98 (G): -1.732 ----- 0.058 0.782 ----- ----- RESID 99 (A): 1.090 -0.029 0.133 0.299 0.099 ----- RESID 100 (A): 0.501 -0.681 -0.184 0.698 -1.324 ----- RESID 101 (I): 2.155 -0.008 0.953 0.063 1.094 ----- RESID 102 (G): 2.404 ----- 1.263 -1.155 ----- ----- RESID 103 (C): ----- -0.088 -0.635 2.287 -2.437 ----- RESID 104 (V): -4.269 0.188 -0.779 -0.543 -0.416 ----- RESID 105 (P): ----- 0.075 0.038 0.867 0.314 ----- RESID 106 (Y): -1.781 -0.465 -0.008 0.852 0.495 ----- RESID 107 (K): -4.168 -0.205 0.931 0.493 0.236 ----- RESID 108 (H): -0.278 -0.061 0.272 -0.465 -1.792 ----- RESID 109 (E): -1.030 -0.098 -0.841 0.555 -0.419 ----- RESID 110 (L): -1.762 0.136 -0.279 -1.202 0.402 ----- RESID 111 (I): -1.173 -0.208 0.546 -0.578 -0.610 ----- RESID 112 (S): 0.025 0.087 -0.028 -1.137 -0.479 ----- RESID 113 (E): -0.967 0.050 -0.070 -0.385 0.297 ----- RESID 114 (L): -1.031 -0.080 -0.318 -0.438 -1.174 ----- RESID 115 (S): -2.344 0.188 -1.108 -1.253 0.300 ----- RESID 116 (R): 2.095 -0.020 0.550 0.975 -0.528 ----- RESID 117 (E): 4.551 0.276 1.490 0.048 2.391 ----- RESID 118 (G): -0.078 ----- 1.474 0.088 ----- ----- RESID 119 (H): 0.832 -0.049 0.079 -0.321 -2.991 ----- RESID 120 (H): -0.807 0.330 -0.490 -2.078 -1.032 ----- RESID 121 (H): 2.387 -0.119 -0.419 -0.415 -2.170 ----- RESID 122 (H): -1.777 -0.106 -0.313 -0.330 -1.296 ----- RESID 123 (H): -0.725 0.195 -0.900 -0.650 0.757 ----- DATA CS_STAT_INFO N RMS: 3.576 ppm Count: 116 Average Difference: 0.007 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 122 Average Difference: 0.012 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 122 Average Difference: -0.241 +/- 1.208 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 122 Average Difference: 0.075 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.388 ppm Count: 111 Average Difference: 0.111 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.475 -0.308 RESID 2 (S): C 170.960 170.960 174.929 -3.969 RESID 2 (S): CA 57.139 57.139 58.157 -1.018 RESID 2 (S): CB 63.027 63.027 63.476 -0.449 RESID 3 (L): N 123.102 123.102 123.728 -0.626 RESID 3 (L): HA 4.415 4.415 4.131 0.284 RESID 3 (L): C 177.886 177.886 175.691 2.195 RESID 3 (L): CA 55.625 55.625 55.459 0.167 RESID 3 (L): CB 42.334 42.334 41.945 0.389 RESID 4 (G): N 110.546 110.546 109.949 0.597 RESID 4 (G): C 174.473 174.473 173.979 0.494 RESID 4 (G): CA 45.270 45.270 44.441 0.829 RESID 5 (S): N 115.839 115.839 118.544 -2.705 RESID 5 (S): HA 4.472 4.472 4.470 0.002 RESID 5 (S): C 175.085 175.085 175.317 -0.232 RESID 5 (S): CA 58.419 58.419 58.108 0.311 RESID 5 (S): CB 63.648 63.648 64.146 -0.498 RESID 6 (E): N 122.855 122.855 121.415 1.440 RESID 6 (E): HA 4.340 4.340 4.482 -0.142 RESID 6 (E): C 176.767 176.767 176.966 -0.199 RESID 6 (E): CA 57.020 57.020 56.702 0.318 RESID 6 (E): CB 29.785 29.785 29.489 0.296 RESID 7 (S): N 116.046 116.046 115.393 0.653 RESID 7 (S): HA 4.444 4.444 4.493 -0.049 RESID 7 (S): C 174.946 174.946 174.846 0.100 RESID 7 (S): CA 58.587 58.587 58.248 0.340 RESID 7 (S): CB 63.645 63.645 62.375 1.270 RESID 8 (E): N 122.758 122.758 120.761 1.997 RESID 8 (E): HA 4.372 4.372 4.482 -0.110 RESID 8 (E): C 176.929 176.929 177.330 -0.401 RESID 8 (E): CA 56.902 56.902 56.368 0.534 RESID 8 (E): CB 29.837 29.837 29.052 0.785 RESID 9 (T): N 113.221 113.221 115.825 -2.604 RESID 9 (T): HA 4.295 4.295 4.238 0.057 RESID 9 (T): C 175.371 175.371 175.544 -0.173 RESID 9 (T): CA 62.279 62.279 65.171 -2.892 RESID 9 (T): CB 69.828 69.828 69.446 0.382 RESID 10 (G): N 110.774 110.774 109.777 0.997 RESID 10 (G): C 173.283 173.283 173.373 -0.090 RESID 10 (G): CA 45.731 45.731 46.391 -0.660 RESID 11 (N): N 116.215 116.215 119.965 -3.750 RESID 11 (N): HA 4.267 4.267 4.483 -0.216 RESID 11 (N): C 174.352 174.352 174.677 -0.325 RESID 11 (N): CA 52.467 52.467 52.338 0.129 RESID 11 (N): CB 39.483 39.483 38.837 0.647 RESID 12 (A): N 121.979 121.979 122.532 -0.553 RESID 12 (A): HA 5.985 5.985 5.102 0.883 RESID 12 (A): C 177.325 177.325 176.506 0.819 RESID 12 (A): CA 50.537 50.537 51.455 -0.918 RESID 12 (A): CB 21.830 21.830 20.110 1.720 RESID 13 (V): N 116.191 116.191 119.201 -3.010 RESID 13 (V): HA 5.326 5.326 5.018 0.308 RESID 13 (V): C 175.275 175.275 174.686 0.589 RESID 13 (V): CA 58.762 58.762 60.059 -1.297 RESID 13 (V): CB 35.161 35.161 35.073 0.088 RESID 14 (V): N 119.334 119.334 123.066 -3.732 RESID 14 (V): HA 5.238 5.238 4.714 0.524 RESID 14 (V): C 174.716 174.716 175.106 -0.390 RESID 14 (V): CA 61.296 61.296 60.932 0.364 RESID 14 (V): CB 34.380 34.380 32.451 1.929 RESID 15 (V): N 127.812 127.812 128.655 -0.843 RESID 15 (V): HA 5.308 5.308 5.259 0.049 RESID 15 (V): C 176.256 176.256 175.242 1.014 RESID 15 (V): CA 60.155 60.155 61.202 -1.047 RESID 15 (V): CB 33.301 33.301 33.222 0.079 RESID 16 (F): N 122.243 122.243 120.412 1.831 RESID 16 (F): HA 5.919 5.919 5.279 0.640 RESID 16 (F): C 174.623 174.623 175.062 -0.439 RESID 16 (F): CA 56.135 56.135 54.932 1.202 RESID 16 (F): CB 42.093 42.093 42.190 -0.097 RESID 17 (G): N 106.894 106.894 107.205 -0.311 RESID 17 (G): C 174.023 174.023 173.115 0.908 RESID 17 (G): CA 44.961 44.961 45.251 -0.290 RESID 18 (Y): N 115.205 115.205 115.345 -0.140 RESID 18 (Y): HA 4.866 4.866 5.009 -0.143 RESID 18 (Y): C 173.847 173.847 173.475 0.372 RESID 18 (Y): CA 53.165 53.165 54.963 -1.798 RESID 18 (Y): CB 39.831 39.831 39.668 0.163 RESID 19 (R): N 116.814 116.814 120.682 -3.868 RESID 19 (R): HA 4.455 4.455 4.571 -0.116 RESID 19 (R): C 177.198 177.198 177.595 -0.397 RESID 19 (R): CA 54.928 54.928 54.460 0.468 RESID 19 (R): CB 30.721 30.721 32.525 -1.804 RESID 20 (E): N 125.261 125.261 122.316 2.945 RESID 20 (E): HA 4.057 4.057 4.153 -0.096 RESID 20 (E): C 180.643 180.643 176.828 3.815 RESID 20 (E): CA 59.529 59.529 58.417 1.112 RESID 20 (E): CB 29.863 29.863 29.658 0.205 RESID 21 (A): N 119.760 119.760 120.045 -0.285 RESID 21 (A): HA 4.354 4.354 4.335 0.019 RESID 21 (A): C 179.291 179.291 178.437 0.854 RESID 21 (A): CA 54.680 54.680 53.079 1.601 RESID 21 (A): CB 19.410 19.410 19.305 0.105 RESID 22 (I): N 109.751 109.751 113.488 -3.737 RESID 22 (I): HA 5.175 5.175 4.501 0.674 RESID 22 (I): C 175.636 175.636 176.168 -0.532 RESID 22 (I): CA 60.231 60.231 60.629 -0.398 RESID 22 (I): CB 38.445 38.445 37.230 1.215 RESID 23 (T): N 118.763 118.763 118.990 -0.227 RESID 23 (T): HA 3.375 3.375 3.847 -0.472 RESID 23 (T): C 175.159 175.159 176.281 -1.122 RESID 23 (T): CA 68.267 68.267 67.220 1.047 RESID 23 (T): CB 69.564 69.564 68.702 0.862 RESID 24 (K): N 118.723 118.723 119.653 -0.930 RESID 24 (K): HA 3.663 3.663 4.015 -0.352 RESID 24 (K): C 178.421 178.421 179.159 -0.738 RESID 24 (K): CA 61.054 61.054 59.244 1.810 RESID 24 (K): CB 31.781 31.781 31.656 0.125 RESID 25 (Q): N 118.276 118.276 119.352 -1.076 RESID 25 (Q): HA 4.043 4.043 4.121 -0.078 RESID 25 (Q): C 179.248 179.248 178.871 0.377 RESID 25 (Q): CA 59.680 59.680 58.920 0.759 RESID 25 (Q): CB 28.245 28.245 28.701 -0.456 RESID 26 (I): N 122.000 122.000 120.071 1.929 RESID 26 (I): HA 3.769 3.769 3.527 0.242 RESID 26 (I): C 177.797 177.797 177.458 0.339 RESID 26 (I): CA 62.178 62.178 63.788 -1.610 RESID 26 (I): CB 35.591 35.591 38.069 -2.478 RESID 27 (L): N 119.685 119.685 122.401 -2.716 RESID 27 (L): HA 3.918 3.918 3.919 -0.001 RESID 27 (L): C 178.173 178.173 177.843 0.330 RESID 27 (L): CA 58.307 58.307 57.944 0.363 RESID 27 (L): CB 41.087 41.087 41.559 -0.472 RESID 28 (A): N 118.927 118.927 119.952 -1.025 RESID 28 (A): HA 3.862 3.862 4.081 -0.219 RESID 28 (A): C 179.693 179.693 178.614 1.079 RESID 28 (A): CA 54.902 54.902 54.697 0.205 RESID 28 (A): CB 18.116 18.116 18.250 -0.134 RESID 29 (Y): N 119.687 119.687 117.631 2.056 RESID 29 (Y): HA 3.922 3.922 4.265 -0.343 RESID 29 (Y): C 178.234 178.234 176.610 1.624 RESID 29 (Y): CA 61.136 61.136 60.796 0.340 RESID 29 (Y): CB 38.376 38.376 39.641 -1.265 RESID 30 (F): N 115.353 115.353 116.372 -1.019 RESID 30 (F): HA 3.929 3.929 4.264 -0.335 RESID 30 (F): C 180.031 180.031 176.880 3.151 RESID 30 (F): CA 61.815 61.815 59.068 2.747 RESID 30 (F): CB 37.951 37.951 39.113 -1.162 RESID 31 (A): N 125.929 125.929 123.589 2.340 RESID 31 (A): HA 4.462 4.462 4.323 0.139 RESID 31 (A): C 178.235 178.235 178.901 -0.666 RESID 31 (A): CA 53.794 53.794 55.233 -1.438 RESID 31 (A): CB 17.482 17.482 18.513 -1.031 RESID 32 (Q): N 113.541 113.541 116.240 -2.699 RESID 32 (Q): HA 3.956 3.956 4.092 -0.136 RESID 32 (Q): C 177.465 177.465 176.878 0.587 RESID 32 (Q): CA 56.959 56.959 58.509 -1.550 RESID 32 (Q): CB 29.085 29.085 28.952 0.133 RESID 33 (F): N 114.638 114.638 110.896 3.742 RESID 33 (F): HA 4.650 4.650 4.928 -0.278 RESID 33 (F): C 175.848 175.848 173.746 2.102 RESID 33 (F): CA 57.066 57.066 56.179 0.887 RESID 33 (F): CB 37.930 37.930 38.960 -1.030 RESID 34 (G): N 106.452 106.452 107.473 -1.021 RESID 34 (G): C 170.428 170.428 171.705 -1.277 RESID 34 (G): CA 44.564 44.564 45.923 -1.359 RESID 35 (E): N 118.228 118.228 125.427 -7.199 RESID 35 (E): HA 4.166 4.166 3.831 0.335 RESID 35 (E): C 175.939 175.939 174.684 1.255 RESID 35 (E): CA 57.385 57.385 53.955 3.430 RESID 35 (E): CB 30.115 30.115 30.215 -0.100 RESID 36 (I): HA 4.564 4.564 3.989 0.575 RESID 36 (I): C 176.530 176.530 175.597 0.933 RESID 36 (I): CA 59.847 59.847 59.584 0.263 RESID 36 (I): CB 41.594 41.594 36.645 4.949 RESID 37 (L): N 125.464 125.464 125.270 0.194 RESID 37 (L): HA 4.089 4.089 3.833 0.256 RESID 37 (L): C 178.470 178.470 176.173 2.297 RESID 37 (L): CA 57.114 57.114 56.119 0.995 RESID 37 (L): CB 42.176 42.176 41.388 0.788 RESID 38 (E): N 120.405 120.405 118.531 1.874 RESID 38 (E): HA 4.179 4.179 4.415 -0.236 RESID 38 (E): C 175.620 175.620 175.173 0.447 RESID 38 (E): CA 58.630 58.630 55.882 2.748 RESID 38 (E): CB 29.551 29.551 30.751 -1.200 RESID 39 (D): N 117.746 117.746 120.354 -2.608 RESID 39 (D): HA 4.502 4.502 4.874 -0.372 RESID 39 (D): C 176.811 176.811 175.994 0.817 RESID 39 (D): CA 53.870 53.870 52.995 0.875 RESID 39 (D): CB 40.381 40.381 39.870 0.511 RESID 40 (L): N 127.180 127.180 124.759 2.421 RESID 40 (L): HA 4.310 4.310 4.200 0.110 RESID 40 (L): C 177.950 177.950 177.508 0.442 RESID 40 (L): CA 55.104 55.104 57.008 -1.904 RESID 40 (L): CB 41.706 41.706 42.415 -0.709 RESID 41 (E): N 120.599 120.599 115.718 4.881 RESID 41 (E): HA 3.930 3.930 3.932 -0.002 RESID 41 (E): C 178.353 178.353 176.747 1.606 RESID 41 (E): CA 59.238 59.238 58.330 0.908 RESID 41 (E): CB 29.391 29.391 27.937 1.454 RESID 42 (S): N 114.356 114.356 119.673 -5.317 RESID 42 (S): HA 4.209 4.209 4.582 -0.373 RESID 42 (S): C 175.221 175.221 173.883 1.338 RESID 42 (S): CA 60.331 60.331 58.083 2.248 RESID 42 (S): CB 62.849 62.849 63.463 -0.614 RESID 43 (E): N 119.711 119.711 126.518 -6.807 RESID 43 (E): HA 4.286 4.286 4.420 -0.134 RESID 43 (E): C 176.893 176.893 176.403 0.490 RESID 43 (E): CA 57.593 57.593 56.741 0.852 RESID 43 (E): CB 30.441 30.441 30.177 0.264 RESID 44 (L): N 117.788 117.788 119.469 -1.681 RESID 44 (L): HA 4.354 4.354 4.726 -0.372 RESID 44 (L): C 177.944 177.944 177.406 0.538 RESID 44 (L): CA 54.941 54.941 55.054 -0.113 RESID 44 (L): CB 42.375 42.375 43.292 -0.917 RESID 45 (G): N 108.349 108.349 106.332 2.017 RESID 45 (G): C 173.791 173.791 172.704 1.087 RESID 45 (G): CA 45.637 45.637 45.260 0.377 RESID 46 (D): N 119.869 119.869 116.908 2.961 RESID 46 (D): HA 4.689 4.689 4.729 -0.040 RESID 46 (D): C 176.628 176.628 176.833 -0.205 RESID 46 (D): CA 54.021 54.021 54.650 -0.629 RESID 46 (D): CB 41.096 41.096 41.675 -0.579 RESID 47 (T): N 113.962 113.962 115.540 -1.578 RESID 47 (T): HA 4.258 4.258 4.213 0.045 RESID 47 (T): C 175.277 175.277 175.003 0.274 RESID 47 (T): CA 62.715 62.715 62.656 0.059 RESID 47 (T): CB 69.504 69.504 68.617 0.887 RESID 48 (E): N 121.748 121.748 120.332 1.416 RESID 48 (E): HA 4.235 4.235 4.246 -0.011 RESID 48 (E): C 177.221 177.221 176.313 0.908 RESID 48 (E): CA 57.505 57.505 56.202 1.303 RESID 48 (E): CB 29.718 29.718 28.280 1.438 RESID 49 (T): N 113.781 113.781 114.306 -0.525 RESID 49 (T): HA 4.160 4.160 4.077 0.083 RESID 49 (T): C 174.979 174.979 174.584 0.395 RESID 49 (T): CA 62.989 62.989 64.949 -1.960 RESID 49 (T): CB 69.198 69.198 69.128 0.070 RESID 50 (M): N 121.133 121.133 121.691 -0.558 RESID 50 (M): HA 4.295 4.295 4.473 -0.178 RESID 50 (M): C 175.846 175.846 174.191 1.655 RESID 50 (M): CA 55.981 55.981 54.558 1.423 RESID 50 (M): CB 32.549 32.549 32.566 -0.017 RESID 51 (R): N 120.641 120.641 125.708 -5.067 RESID 51 (R): HA 4.338 4.338 4.732 -0.394 RESID 51 (R): C 176.213 176.213 174.933 1.280 RESID 51 (R): CA 55.879 55.879 55.630 0.249 RESID 51 (R): CB 30.606 30.606 32.500 -1.894 RESID 52 (T): N 116.663 116.663 115.988 0.675 RESID 52 (T): HA 4.564 4.564 4.604 -0.040 RESID 52 (T): C 172.814 172.814 172.189 0.625 RESID 52 (T): CA 59.828 59.828 61.318 -1.490 RESID 52 (T): CB 69.498 69.498 70.839 -1.341 RESID 53 (P): HA 4.340 4.340 4.240 0.100 RESID 53 (P): C 177.518 177.518 177.524 -0.006 RESID 53 (P): CA 63.990 63.990 64.696 -0.706 RESID 53 (P): CB 31.917 31.917 31.267 0.650 RESID 54 (G): N 108.804 108.804 111.164 -2.360 RESID 54 (G): C 174.121 174.121 173.778 0.343 RESID 54 (G): CA 45.369 45.369 44.999 0.369 RESID 55 (Y): N 119.872 119.872 119.327 0.545 RESID 55 (Y): HA 4.360 4.360 4.535 -0.175 RESID 55 (Y): C 175.550 175.550 174.539 1.011 RESID 55 (Y): CA 58.508 58.508 59.941 -1.433 RESID 55 (Y): CB 38.907 38.907 41.089 -2.182 RESID 56 (F): N 121.248 121.248 113.970 7.278 RESID 56 (F): HA 4.429 4.429 4.924 -0.495 RESID 56 (F): C 175.354 175.354 174.031 1.323 RESID 56 (F): CA 58.138 58.138 56.896 1.242 RESID 56 (F): CB 39.513 39.513 42.570 -3.057 RESID 57 (F): N 121.226 121.226 117.120 4.106 RESID 57 (F): HA 4.473 4.473 5.019 -0.546 RESID 57 (F): C 175.182 175.182 177.432 -2.250 RESID 57 (F): CA 57.826 57.826 56.429 1.397 RESID 57 (F): CB 39.529 39.529 39.699 -0.170 RESID 58 (Q): N 121.160 121.160 117.598 3.562 RESID 58 (Q): HA 4.232 4.232 4.208 0.024 RESID 58 (Q): C 175.287 175.287 175.759 -0.472 RESID 58 (Q): CA 55.406 55.406 56.059 -0.653 RESID 58 (Q): CB 29.477 29.477 26.819 2.658 RESID 59 (Q): N 120.923 120.923 120.321 0.602 RESID 59 (Q): HA 4.286 4.286 4.239 0.047 RESID 59 (Q): C 175.318 175.318 175.286 0.032 RESID 59 (Q): CA 55.297 55.297 56.164 -0.867 RESID 59 (Q): CB 29.419 29.419 29.739 -0.320 RESID 60 (A): N 126.737 126.737 130.765 -4.028 RESID 60 (A): HA 4.536 4.536 4.557 -0.021 RESID 60 (A): C 175.924 175.924 175.998 -0.074 RESID 60 (A): CA 50.682 50.682 49.612 1.070 RESID 60 (A): CB 18.173 18.173 18.662 -0.489 RESID 61 (P): HA 4.404 4.404 4.181 0.223 RESID 61 (P): C 176.902 176.902 176.953 -0.051 RESID 61 (P): CA 63.549 63.549 64.712 -1.163 RESID 61 (P): CB 31.981 31.981 32.062 -0.081 RESID 62 (N): N 116.490 116.490 116.396 0.094 RESID 62 (N): HA 4.600 4.600 4.736 -0.136 RESID 62 (N): C 174.942 174.942 174.825 0.117 RESID 62 (N): CA 53.299 53.299 53.784 -0.485 RESID 62 (N): CB 38.021 38.021 39.134 -1.113 RESID 63 (R): N 120.117 120.117 119.210 0.907 RESID 63 (R): HA 4.361 4.361 4.512 -0.151 RESID 63 (R): C 175.853 175.853 174.472 1.381 RESID 63 (R): CA 55.555 55.555 54.423 1.132 RESID 63 (R): CB 31.085 31.085 33.132 -2.047 RESID 64 (R): N 123.061 123.061 122.770 0.291 RESID 64 (R): HA 4.300 4.300 4.350 -0.050 RESID 64 (R): C 175.995 175.995 176.238 -0.243 RESID 64 (R): CA 56.003 56.003 57.031 -1.028 RESID 64 (R): CB 30.480 30.480 30.112 0.368 RESID 65 (R): N 123.698 123.698 123.488 0.210 RESID 65 (R): HA 4.576 4.576 4.625 -0.049 RESID 65 (R): C 176.085 176.085 176.846 -0.761 RESID 65 (R): CA 55.448 55.448 55.529 -0.081 RESID 65 (R): CB 31.155 31.155 30.254 0.901 RESID 66 (I): N 120.928 120.928 121.637 -0.709 RESID 66 (I): HA 4.435 4.435 3.793 0.642 RESID 66 (I): C 175.488 175.488 177.092 -1.604 RESID 66 (I): CA 60.214 60.214 65.041 -4.827 RESID 66 (I): CB 40.154 40.154 38.408 1.746 RESID 67 (S): N 119.534 119.534 112.845 6.689 RESID 67 (S): HA 4.431 4.431 4.065 0.366 RESID 67 (S): C 174.034 174.034 173.706 0.328 RESID 67 (S): CA 58.599 58.599 59.343 -0.744 RESID 67 (S): CB 63.499 63.499 62.499 1.000 RESID 68 (R): N 124.936 124.936 119.658 5.278 RESID 68 (R): HA 4.575 4.575 4.378 0.197 RESID 68 (R): C 175.967 175.967 175.672 0.295 RESID 68 (R): CA 55.454 55.454 55.268 0.186 RESID 68 (R): CB 32.473 32.473 31.248 1.225 RESID 69 (E): N 136.462 136.462 123.544 12.918 RESID 69 (E): HA 4.505 4.505 4.111 0.394 RESID 69 (E): C 174.852 174.852 175.792 -0.940 RESID 69 (E): CA 56.194 56.194 56.585 -0.391 RESID 69 (E): CB 29.801 29.801 29.645 0.157 RESID 70 (H): N 120.728 120.728 118.802 1.926 RESID 70 (H): HA 3.736 3.736 4.512 -0.776 RESID 70 (H): C 171.455 171.455 172.707 -1.252 RESID 70 (H): CA 54.574 54.574 53.996 0.578 RESID 70 (H): CB 31.116 31.116 32.003 -0.887 RESID 71 (G): N 108.698 108.698 106.195 2.503 RESID 71 (G): C 174.611 174.611 172.629 1.982 RESID 71 (G): CA 43.064 43.064 43.428 -0.364 RESID 72 (R): N 123.350 123.350 120.739 2.611 RESID 72 (R): HA 4.195 4.195 4.441 -0.246 RESID 72 (R): C 178.495 178.495 176.139 2.356 RESID 72 (R): CA 60.196 60.196 55.854 4.342 RESID 72 (R): CB 30.822 30.822 31.585 -0.763 RESID 73 (T): N 103.467 103.467 109.378 -5.911 RESID 73 (T): HA 4.196 4.196 4.105 0.091 RESID 73 (T): C 171.300 171.300 172.805 -1.505 RESID 73 (T): CA 59.336 59.336 63.593 -4.257 RESID 73 (T): CB 69.837 69.837 68.484 1.353 RESID 74 (W): N 112.582 112.582 118.483 -5.901 RESID 74 (W): HA 5.707 5.707 5.577 0.130 RESID 74 (W): C 176.667 176.667 174.386 2.281 RESID 74 (W): CA 54.882 54.882 54.756 0.126 RESID 74 (W): CB 32.860 32.860 31.704 1.156 RESID 75 (T): N 114.629 114.629 119.558 -4.929 RESID 75 (T): HA 4.594 4.594 4.547 0.047 RESID 75 (T): C 170.237 170.237 173.045 -2.808 RESID 75 (T): CA 61.354 61.354 61.502 -0.148 RESID 75 (T): CB 69.887 69.887 72.303 -2.416 RESID 76 (K): N 130.596 130.596 128.529 2.067 RESID 76 (K): HA 5.722 5.722 5.223 0.499 RESID 76 (K): C 177.934 177.934 175.642 2.292 RESID 76 (K): CA 56.040 56.040 55.517 0.523 RESID 76 (K): CB 35.170 35.170 34.049 1.121 RESID 77 (L): N 128.006 128.006 129.315 -1.309 RESID 77 (L): HA 4.287 4.287 4.578 -0.291 RESID 77 (L): C 174.557 174.557 175.172 -0.615 RESID 77 (L): CA 55.298 55.298 53.880 1.418 RESID 77 (L): CB 46.100 46.100 43.622 2.478 RESID 78 (T): N 123.666 123.666 120.120 3.546 RESID 78 (T): HA 4.435 4.435 4.546 -0.111 RESID 78 (T): C 174.067 174.067 173.585 0.482 RESID 78 (T): CA 62.500 62.500 61.645 0.855 RESID 78 (T): CB 67.902 67.902 70.270 -2.368 RESID 79 (Y): N 125.290 125.290 125.116 0.174 RESID 79 (Y): HA 4.952 4.952 4.952 -0.000 RESID 79 (Y): C 176.523 176.523 175.739 0.784 RESID 79 (Y): CA 59.379 59.379 56.769 2.610 RESID 79 (Y): CB 39.819 39.819 39.504 0.315 RESID 80 (A): N 121.971 121.971 120.962 1.009 RESID 80 (A): HA 4.060 4.060 4.031 0.029 RESID 80 (A): C 177.255 177.255 176.426 0.829 RESID 80 (A): CA 53.930 53.930 53.374 0.556 RESID 80 (A): CB 19.186 19.186 17.808 1.378 RESID 81 (N): N 112.786 112.786 117.010 -4.224 RESID 81 (N): HA 5.097 5.097 5.097 -0.000 RESID 81 (N): C 175.438 175.438 175.398 0.040 RESID 81 (N): CA 51.488 51.488 52.246 -0.758 RESID 81 (N): CB 41.430 41.430 41.327 0.103 RESID 82 (H): N 123.560 123.560 120.730 2.830 RESID 82 (H): HA 4.287 4.287 4.574 -0.287 RESID 82 (H): C 176.494 176.494 176.431 0.063 RESID 82 (H): CA 59.091 59.091 58.687 0.404 RESID 82 (H): CB 28.563 28.563 29.454 -0.891 RESID 83 (S): N 114.623 114.623 115.842 -1.219 RESID 83 (S): HA 4.095 4.095 3.924 0.171 RESID 83 (S): C 177.619 177.619 176.895 0.724 RESID 83 (S): CA 61.637 61.637 61.781 -0.144 RESID 83 (S): CB 61.644 61.644 62.410 -0.766 RESID 84 (S): N 120.863 120.863 116.448 4.415 RESID 84 (S): HA 3.935 3.935 4.109 -0.174 RESID 84 (S): C 173.466 173.466 175.743 -2.277 RESID 84 (S): CA 62.250 62.250 59.590 2.660 RESID 84 (S): CB 62.700 62.700 62.609 0.091 RESID 85 (Y): N 122.263 122.263 124.337 -2.074 RESID 85 (Y): HA 3.769 3.769 4.307 -0.538 RESID 85 (Y): C 175.010 175.010 177.457 -2.447 RESID 85 (Y): CA 60.673 60.673 61.770 -1.097 RESID 85 (Y): CB 37.625 37.625 38.248 -0.623 RESID 86 (L): N 117.366 117.366 118.717 -1.351 RESID 86 (L): HA 3.537 3.537 3.837 -0.300 RESID 86 (L): C 179.942 179.942 178.742 1.200 RESID 86 (L): CA 57.269 57.269 57.627 -0.357 RESID 86 (L): CB 41.694 41.694 41.851 -0.157 RESID 87 (R): N 118.578 118.578 117.854 0.724 RESID 87 (R): HA 3.848 3.848 3.778 0.070 RESID 87 (R): C 178.784 178.784 178.761 0.023 RESID 87 (R): CA 57.441 57.441 58.834 -1.393 RESID 87 (R): CB 28.941 28.941 29.506 -0.565 RESID 88 (A): N 123.868 123.868 120.527 3.341 RESID 88 (A): HA 3.543 3.543 4.351 -0.808 RESID 88 (A): C 179.517 179.517 178.455 1.062 RESID 88 (A): CA 55.414 55.414 53.451 1.963 RESID 88 (A): CB 18.142 18.142 18.572 -0.430 RESID 89 (L): N 114.573 114.573 118.019 -3.446 RESID 89 (L): HA 3.924 3.924 3.938 -0.014 RESID 89 (L): C 180.088 180.088 176.737 3.351 RESID 89 (L): CA 57.417 57.417 56.357 1.060 RESID 89 (L): CB 41.886 41.886 41.755 0.131 RESID 90 (R): N 116.735 116.735 115.655 1.080 RESID 90 (R): HA 4.132 4.132 4.090 0.042 RESID 90 (R): C 177.429 177.429 176.193 1.236 RESID 90 (R): CA 57.799 57.799 57.642 0.157 RESID 90 (R): CB 29.834 29.834 28.654 1.180 RESID 91 (E): N 115.787 115.787 120.167 -4.380 RESID 91 (E): HA 4.147 4.147 3.937 0.210 RESID 91 (E): C 176.303 176.303 175.370 0.933 RESID 91 (E): CA 55.336 55.336 57.526 -2.190 RESID 91 (E): CB 29.705 29.705 28.160 1.544 RESID 92 (H): N 118.997 118.997 117.459 1.538 RESID 92 (H): HA 4.271 4.271 4.746 -0.475 RESID 92 (H): C 176.823 176.823 175.960 0.863 RESID 92 (H): CA 59.453 59.453 54.913 4.540 RESID 92 (H): CB 30.812 30.812 29.279 1.533 RESID 93 (G): N 116.944 116.944 110.507 6.437 RESID 93 (G): C 174.512 174.512 174.135 0.377 RESID 93 (G): CA 44.976 44.976 45.431 -0.455 RESID 94 (T): N 117.838 117.838 116.625 1.213 RESID 94 (T): HA 4.059 4.059 4.377 -0.318 RESID 94 (T): C 172.656 172.656 173.438 -0.782 RESID 94 (T): CA 63.330 63.330 63.724 -0.394 RESID 94 (T): CB 69.936 69.936 68.343 1.593 RESID 95 (I): N 124.155 124.155 127.547 -3.392 RESID 95 (I): HA 4.388 4.388 4.441 -0.053 RESID 95 (I): C 175.534 175.534 174.772 0.762 RESID 95 (I): CA 59.777 59.777 60.683 -0.906 RESID 95 (I): CB 35.990 35.990 39.619 -3.629 RESID 96 (Y): N 130.370 130.370 128.206 2.164 RESID 96 (Y): HA 4.563 4.563 4.742 -0.179 RESID 96 (Y): C 174.539 174.539 175.549 -1.010 RESID 96 (Y): CA 57.456 57.456 58.305 -0.849 RESID 96 (Y): CB 41.727 41.727 41.557 0.170 RESID 97 (C): N 123.936 123.936 125.815 -1.879 RESID 97 (C): HA 3.658 3.658 3.942 -0.284 RESID 97 (C): C 175.798 175.798 175.503 0.295 RESID 97 (C): CA 60.821 60.821 59.594 1.227 RESID 97 (C): CB 25.479 25.479 26.115 -0.636 RESID 98 (G): N 103.268 103.268 104.930 -1.662 RESID 98 (G): C 173.270 173.270 173.313 -0.043 RESID 98 (G): CA 45.312 45.312 44.716 0.596 RESID 99 (A): N 123.511 123.511 122.967 0.544 RESID 99 (A): HA 4.695 4.695 4.706 -0.011 RESID 99 (A): C 175.215 175.215 175.356 -0.141 RESID 99 (A): CA 50.778 50.778 50.974 -0.196 RESID 99 (A): CB 21.755 21.755 21.678 0.077 RESID 100 (A): N 124.957 124.957 124.560 0.397 RESID 100 (A): HA 4.633 4.633 5.366 -0.733 RESID 100 (A): C 177.477 177.477 177.864 -0.387 RESID 100 (A): CA 51.523 51.523 50.951 0.572 RESID 100 (A): CB 18.169 18.169 19.513 -1.344 RESID 101 (I): N 121.598 121.598 119.270 2.328 RESID 101 (I): HA 4.455 4.455 4.432 0.023 RESID 101 (I): C 175.956 175.956 175.352 0.604 RESID 101 (I): CA 59.964 59.964 59.646 0.318 RESID 101 (I): CB 39.835 39.835 38.818 1.017 RESID 102 (G): N 113.717 113.717 111.575 2.142 RESID 102 (G): C 172.857 172.857 172.708 0.149 RESID 102 (G): CA 42.444 42.444 43.760 -1.316 RESID 103 (C): HA 5.534 5.534 5.409 0.125 RESID 103 (C): C 172.624 172.624 173.860 -1.236 RESID 103 (C): CA 58.703 58.703 56.610 2.093 RESID 103 (C): CB 27.343 27.343 29.098 -1.755 RESID 104 (V): N 118.519 118.519 121.390 -2.871 RESID 104 (V): HA 4.905 4.905 4.769 0.136 RESID 104 (V): C 172.705 172.705 173.403 -0.698 RESID 104 (V): CA 57.413 57.413 58.194 -0.781 RESID 104 (V): CB 33.103 33.103 34.390 -1.287 RESID 105 (P): HA 4.615 4.615 4.690 -0.075 RESID 105 (P): C 176.557 176.557 176.707 -0.150 RESID 105 (P): CA 63.554 63.554 62.706 0.848 RESID 105 (P): CB 32.666 32.666 32.445 0.221 RESID 106 (Y): N 121.923 121.923 124.543 -2.620 RESID 106 (Y): HA 3.830 3.830 4.308 -0.478 RESID 106 (Y): C 174.643 174.643 174.617 0.026 RESID 106 (Y): CA 61.018 61.018 59.891 1.127 RESID 106 (Y): CB 39.387 39.387 38.613 0.774 RESID 107 (K): N 124.087 124.087 128.134 -4.047 RESID 107 (K): HA 4.181 4.181 4.524 -0.343 RESID 107 (K): C 176.443 176.443 175.858 0.585 RESID 107 (K): CA 54.777 54.777 54.717 0.060 RESID 107 (K): CB 35.925 35.925 35.133 0.792 RESID 108 (H): N 124.171 124.171 124.888 -0.717 RESID 108 (H): HA 3.960 3.960 4.012 -0.052 RESID 108 (H): C 176.998 176.998 176.454 0.544 RESID 108 (H): CA 59.599 59.599 60.241 -0.642 RESID 108 (H): CB 28.548 28.548 30.405 -1.857 RESID 109 (E): N 118.941 118.941 119.392 -0.451 RESID 109 (E): HA 3.913 3.913 4.010 -0.097 RESID 109 (E): C 177.738 177.738 177.872 -0.134 RESID 109 (E): CA 59.337 59.337 59.024 0.313 RESID 109 (E): CB 28.719 28.719 28.950 -0.231 RESID 110 (L): N 118.555 118.555 120.153 -1.598 RESID 110 (L): HA 4.001 4.001 3.948 0.053 RESID 110 (L): C 177.872 177.872 178.290 -0.418 RESID 110 (L): CA 56.373 56.373 57.514 -1.141 RESID 110 (L): CB 41.955 41.955 41.616 0.339 RESID 111 (I): N 117.129 117.129 118.089 -0.960 RESID 111 (I): HA 2.970 2.970 3.291 -0.321 RESID 111 (I): C 178.773 178.773 177.996 0.777 RESID 111 (I): CA 62.738 62.738 63.456 -0.718 RESID 111 (I): CB 35.418 35.418 35.803 -0.386 RESID 112 (S): N 116.165 116.165 116.003 0.162 RESID 112 (S): HA 4.000 4.000 3.925 0.075 RESID 112 (S): C 176.313 176.313 176.896 -0.583 RESID 112 (S): CA 61.433 61.433 62.357 -0.924 RESID 112 (S): CB 62.188 62.188 62.777 -0.589 RESID 113 (E): N 120.732 120.732 120.969 -0.237 RESID 113 (E): HA 3.986 3.986 3.987 -0.001 RESID 113 (E): C 178.799 178.799 179.134 -0.335 RESID 113 (E): CA 58.521 58.521 58.949 -0.428 RESID 113 (E): CB 29.382 29.382 29.562 -0.180 RESID 114 (L): N 119.452 119.452 119.059 0.393 RESID 114 (L): HA 3.723 3.723 3.605 0.118 RESID 114 (L): C 179.184 179.184 179.082 0.102 RESID 114 (L): CA 56.684 56.684 57.152 -0.468 RESID 114 (L): CB 39.987 39.987 40.812 -0.825 RESID 115 (S): N 112.708 112.708 114.166 -1.458 RESID 115 (S): HA 4.615 4.615 4.420 0.195 RESID 115 (S): C 174.994 174.994 175.846 -0.852 RESID 115 (S): CA 59.706 59.706 60.865 -1.159 RESID 115 (S): CB 63.512 63.512 63.111 0.401 RESID 116 (R): N 121.600 121.600 119.044 2.556 RESID 116 (R): HA 4.241 4.241 4.237 0.004 RESID 116 (R): C 176.893 176.893 176.290 0.603 RESID 116 (R): CA 57.022 57.022 56.405 0.617 RESID 116 (R): CB 30.163 30.163 30.298 -0.135 RESID 117 (E): N 120.450 120.450 115.243 5.207 RESID 117 (E): HA 4.240 4.240 4.166 0.074 RESID 117 (E): C 177.260 177.260 176.975 0.285 RESID 117 (E): CA 57.042 57.042 57.233 -0.190 RESID 117 (E): CB 29.763 29.763 27.330 2.433 RESID 118 (G): N 108.905 108.905 107.930 0.975 RESID 118 (G): C 174.225 174.225 173.367 0.858 RESID 118 (G): CA 45.383 45.383 44.218 1.165 RESID 119 (H): N 117.625 117.625 117.853 -0.228 RESID 119 (H): HA 4.659 4.659 4.254 0.405 RESID 119 (H): C 174.439 174.439 173.261 1.178 RESID 119 (H): CA 55.413 55.413 55.914 -0.501 RESID 119 (H): CB 28.904 28.904 30.242 -1.339 RESID 120 (H): N 119.015 119.015 122.780 -3.765 RESID 120 (H): HA 4.672 4.672 4.287 0.385 RESID 120 (H): C 174.259 174.259 174.642 -0.383 RESID 120 (H): CA 55.321 55.321 56.188 -0.867 RESID 120 (H): CB 29.098 29.098 29.803 -0.705 RESID 121 (H): N 119.872 119.872 123.781 -3.909 RESID 121 (H): HA 4.680 4.680 4.459 0.221 RESID 121 (H): C 174.245 174.245 174.901 -0.656 RESID 121 (H): CA 55.389 55.389 55.924 -0.535 RESID 121 (H): CB 29.259 29.259 29.918 -0.659 RESID 122 (H): N 120.597 120.597 122.730 -2.133 RESID 122 (H): HA 4.687 4.687 4.495 0.192 RESID 122 (H): C 174.101 174.101 174.664 -0.563 RESID 122 (H): CA 55.386 55.386 56.048 -0.662 RESID 122 (H): CB 29.349 29.349 29.137 0.212 RESID 123 (H): N 120.680 120.680 125.430 -4.750 RESID 123 (H): HA 4.656 4.656 4.484 0.172 RESID 123 (H): C 173.591 173.591 174.383 -0.792 RESID 123 (H): CA 55.563 55.563 55.923 -0.360 RESID 123 (H): CB 29.456 29.456 29.388 0.068 N HA C CA CB H RESID 3 (L): -0.626 0.284 2.195 0.167 0.389 ----- RESID 4 (G): 0.597 ----- 0.494 0.829 ----- ----- RESID 5 (S): -2.705 0.002 -0.232 0.311 -0.498 ----- RESID 6 (E): 1.440 -0.142 -0.199 0.318 0.296 ----- RESID 7 (S): 0.653 -0.049 0.100 0.340 1.270 ----- RESID 8 (E): 1.997 -0.110 -0.401 0.534 0.785 ----- RESID 9 (T): -2.604 0.057 -0.173 -2.892 0.382 ----- RESID 10 (G): 0.997 ----- -0.090 -0.660 ----- ----- RESID 11 (N): -3.750 -0.216 -0.325 0.129 0.647 ----- RESID 12 (A): -0.553 0.883 0.819 -0.918 1.720 ----- RESID 13 (V): -3.010 0.308 0.589 -1.297 0.088 ----- RESID 14 (V): -3.732 0.524 -0.390 0.364 1.929 ----- RESID 15 (V): -0.843 0.049 1.014 -1.047 0.079 ----- RESID 16 (F): 1.831 0.640 -0.439 1.202 -0.097 ----- RESID 17 (G): -0.311 ----- 0.908 -0.290 ----- ----- RESID 18 (Y): -0.140 -0.143 0.372 -1.798 0.163 ----- RESID 19 (R): -3.868 -0.116 -0.397 0.468 -1.804 ----- RESID 20 (E): 2.945 -0.096 3.815 1.112 0.205 ----- RESID 21 (A): -0.285 0.019 0.854 1.601 0.105 ----- RESID 22 (I): -3.737 0.674 -0.532 -0.398 1.215 ----- RESID 23 (T): -0.227 -0.472 -1.122 1.047 0.862 ----- RESID 24 (K): -0.930 -0.352 -0.738 1.810 0.125 ----- RESID 25 (Q): -1.076 -0.078 0.377 0.759 -0.456 ----- RESID 26 (I): 1.929 0.242 0.339 -1.610 -2.478 ----- RESID 27 (L): -2.716 -0.001 0.330 0.363 -0.472 ----- RESID 28 (A): -1.025 -0.219 1.079 0.205 -0.134 ----- RESID 29 (Y): 2.056 -0.343 1.624 0.340 -1.265 ----- RESID 30 (F): -1.019 -0.335 3.151 2.747 -1.162 ----- RESID 31 (A): 2.340 0.139 -0.666 -1.438 -1.031 ----- RESID 32 (Q): -2.699 -0.136 0.587 -1.550 0.133 ----- RESID 33 (F): 3.742 -0.278 2.102 0.887 -1.030 ----- RESID 34 (G): -1.021 ----- -1.277 -1.359 ----- ----- RESID 35 (E): -7.199 0.335 1.255 3.430 -0.100 ----- RESID 36 (I): ----- 0.575 0.933 0.263 4.949 ----- RESID 37 (L): 0.194 0.256 2.297 0.995 0.788 ----- RESID 38 (E): 1.874 -0.236 0.447 2.748 -1.200 ----- RESID 39 (D): -2.608 -0.372 0.817 0.875 0.511 ----- RESID 40 (L): 2.421 0.110 0.442 -1.904 -0.709 ----- RESID 41 (E): 4.881 -0.002 1.606 0.908 1.454 ----- RESID 42 (S): -5.317 -0.373 1.338 2.248 -0.614 ----- RESID 43 (E): -6.807 -0.134 0.490 0.852 0.264 ----- RESID 44 (L): -1.681 -0.372 0.538 -0.113 -0.917 ----- RESID 45 (G): 2.017 ----- 1.087 0.377 ----- ----- RESID 46 (D): 2.961 -0.040 -0.205 -0.629 -0.579 ----- RESID 47 (T): -1.578 0.045 0.274 0.059 0.887 ----- RESID 48 (E): 1.416 -0.011 0.908 1.303 1.438 ----- RESID 49 (T): -0.525 0.083 0.395 -1.960 0.070 ----- RESID 50 (M): -0.558 -0.178 1.655 1.423 -0.017 ----- RESID 51 (R): -5.067 -0.394 1.280 0.249 -1.894 ----- RESID 52 (T): 0.675 -0.040 0.625 -1.490 -1.341 ----- RESID 53 (P): ----- 0.100 -0.006 -0.706 0.650 ----- RESID 54 (G): -2.360 ----- 0.343 0.369 ----- ----- RESID 55 (Y): 0.545 -0.175 1.011 -1.433 -2.182 ----- RESID 56 (F): 7.278 -0.495 1.323 1.242 -3.057 ----- RESID 57 (F): 4.106 -0.546 -2.250 1.397 -0.170 ----- RESID 58 (Q): 3.562 0.024 -0.472 -0.653 2.658 ----- RESID 59 (Q): 0.602 0.047 0.032 -0.867 -0.320 ----- RESID 60 (A): -4.028 -0.021 -0.074 1.070 -0.489 ----- RESID 61 (P): ----- 0.223 -0.051 -1.163 -0.081 ----- RESID 62 (N): 0.094 -0.136 0.117 -0.485 -1.113 ----- RESID 63 (R): 0.907 -0.151 1.381 1.132 -2.047 ----- RESID 64 (R): 0.291 -0.050 -0.243 -1.028 0.368 ----- RESID 65 (R): 0.210 -0.049 -0.761 -0.081 0.901 ----- RESID 66 (I): -0.709 0.642 -1.604 -4.827 1.746 ----- RESID 67 (S): 6.689 0.366 0.328 -0.744 1.000 ----- RESID 68 (R): 5.278 0.197 0.295 0.186 1.225 ----- RESID 69 (E): 12.918 0.394 -0.940 -0.391 0.157 ----- RESID 70 (H): 1.926 -0.776 -1.252 0.578 -0.887 ----- RESID 71 (G): 2.503 ----- 1.982 -0.364 ----- ----- RESID 72 (R): 2.611 -0.246 2.356 4.342 -0.763 ----- RESID 73 (T): -5.911 0.091 -1.505 -4.257 1.353 ----- RESID 74 (W): -5.901 0.130 2.281 0.126 1.156 ----- RESID 75 (T): -4.929 0.047 -2.808 -0.148 -2.416 ----- RESID 76 (K): 2.067 0.499 2.292 0.523 1.121 ----- RESID 77 (L): -1.309 -0.291 -0.615 1.418 2.478 ----- RESID 78 (T): 3.546 -0.111 0.482 0.855 -2.368 ----- RESID 79 (Y): 0.174 -0.000 0.784 2.610 0.315 ----- RESID 80 (A): 1.009 0.029 0.829 0.556 1.378 ----- RESID 81 (N): -4.224 -0.000 0.040 -0.758 0.103 ----- RESID 82 (H): 2.830 -0.287 0.063 0.404 -0.891 ----- RESID 83 (S): -1.219 0.171 0.724 -0.144 -0.766 ----- RESID 84 (S): 4.415 -0.174 -2.277 2.660 0.091 ----- RESID 85 (Y): -2.074 -0.538 -2.447 -1.097 -0.623 ----- RESID 86 (L): -1.351 -0.300 1.200 -0.357 -0.157 ----- RESID 87 (R): 0.724 0.070 0.023 -1.393 -0.565 ----- RESID 88 (A): 3.341 -0.808 1.062 1.963 -0.430 ----- RESID 89 (L): -3.446 -0.014 3.351 1.060 0.131 ----- RESID 90 (R): 1.080 0.042 1.236 0.157 1.180 ----- RESID 91 (E): -4.380 0.210 0.933 -2.190 1.544 ----- RESID 92 (H): 1.538 -0.475 0.863 4.540 1.533 ----- RESID 93 (G): 6.437 ----- 0.377 -0.455 ----- ----- RESID 94 (T): 1.213 -0.318 -0.782 -0.394 1.593 ----- RESID 95 (I): -3.392 -0.053 0.762 -0.906 -3.629 ----- RESID 96 (Y): 2.164 -0.179 -1.010 -0.849 0.170 ----- RESID 97 (C): -1.879 -0.284 0.295 1.227 -0.636 ----- RESID 98 (G): -1.662 ----- -0.043 0.596 ----- ----- RESID 99 (A): 0.544 -0.011 -0.141 -0.196 0.077 ----- RESID 100 (A): 0.397 -0.733 -0.387 0.572 -1.344 ----- RESID 101 (I): 2.328 0.023 0.604 0.318 1.017 ----- RESID 102 (G): 2.142 ----- 0.149 -1.316 ----- ----- RESID 103 (C): ----- 0.125 -1.236 2.093 -1.755 ----- RESID 104 (V): -2.871 0.136 -0.698 -0.781 -1.287 ----- RESID 105 (P): ----- -0.075 -0.150 0.848 0.221 ----- RESID 106 (Y): -2.620 -0.478 0.026 1.127 0.774 ----- RESID 107 (K): -4.047 -0.343 0.585 0.060 0.792 ----- RESID 108 (H): -0.717 -0.052 0.544 -0.642 -1.857 ----- RESID 109 (E): -0.451 -0.097 -0.134 0.313 -0.231 ----- RESID 110 (L): -1.598 0.053 -0.418 -1.141 0.339 ----- RESID 111 (I): -0.960 -0.321 0.777 -0.718 -0.386 ----- RESID 112 (S): 0.162 0.075 -0.583 -0.924 -0.589 ----- RESID 113 (E): -0.237 -0.001 -0.335 -0.428 -0.180 ----- RESID 114 (L): 0.393 0.118 0.102 -0.468 -0.825 ----- RESID 115 (S): -1.458 0.195 -0.852 -1.159 0.401 ----- RESID 116 (R): 2.556 0.004 0.603 0.617 -0.135 ----- RESID 117 (E): 5.207 0.074 0.285 -0.190 2.433 ----- RESID 118 (G): 0.975 ----- 0.858 1.165 ----- ----- RESID 119 (H): -0.228 0.405 1.178 -0.501 -1.339 ----- RESID 120 (H): -3.765 0.385 -0.383 -0.867 -0.705 ----- RESID 121 (H): -3.909 0.221 -0.656 -0.535 -0.659 ----- RESID 122 (H): -2.133 0.192 -0.563 -0.662 0.212 ----- RESID 123 (H): -4.750 0.172 -0.792 -0.360 0.068 ----- DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 116 Average Difference: 0.129 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 122 Average Difference: 0.003 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.188 ppm Count: 122 Average Difference: -0.262 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 122 Average Difference: -0.069 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 111 Average Difference: 0.029 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.167 4.167 4.491 -0.324 RESID 2 (S): C 170.960 170.960 174.803 -3.843 RESID 2 (S): CA 57.139 57.139 59.328 -2.189 RESID 2 (S): CB 63.027 63.027 63.626 -0.599 RESID 3 (L): N 123.102 123.102 119.294 3.808 RESID 3 (L): HA 4.415 4.415 4.713 -0.298 RESID 3 (L): C 177.886 177.886 176.289 1.597 RESID 3 (L): CA 55.625 55.625 54.092 1.533 RESID 3 (L): CB 42.334 42.334 42.730 -0.397 RESID 4 (G): N 110.546 110.546 109.726 0.820 RESID 4 (G): C 174.473 174.473 173.895 0.578 RESID 4 (G): CA 45.270 45.270 45.169 0.101 RESID 5 (S): N 115.839 115.839 114.043 1.796 RESID 5 (S): HA 4.472 4.472 4.454 0.018 RESID 5 (S): C 175.085 175.085 173.241 1.844 RESID 5 (S): CA 58.419 58.419 56.849 1.570 RESID 5 (S): CB 63.648 63.648 65.363 -1.715 RESID 6 (E): N 122.855 122.855 125.531 -2.676 RESID 6 (E): HA 4.340 4.340 4.578 -0.238 RESID 6 (E): C 176.767 176.767 175.609 1.158 RESID 6 (E): CA 57.020 57.020 56.004 1.016 RESID 6 (E): CB 29.785 29.785 29.072 0.713 RESID 7 (S): N 116.046 116.046 119.390 -3.344 RESID 7 (S): HA 4.444 4.444 4.708 -0.264 RESID 7 (S): C 174.946 174.946 174.310 0.636 RESID 7 (S): CA 58.587 58.587 57.327 1.260 RESID 7 (S): CB 63.645 63.645 64.939 -1.294 RESID 8 (E): N 122.758 122.758 117.539 5.219 RESID 8 (E): HA 4.372 4.372 4.573 -0.201 RESID 8 (E): C 176.929 176.929 176.854 0.075 RESID 8 (E): CA 56.902 56.902 56.134 0.768 RESID 8 (E): CB 29.837 29.837 29.360 0.477 RESID 9 (T): N 113.221 113.221 119.129 -5.908 RESID 9 (T): HA 4.295 4.295 4.309 -0.013 RESID 9 (T): C 175.371 175.371 174.523 0.848 RESID 9 (T): CA 62.279 62.279 62.812 -0.533 RESID 9 (T): CB 69.828 69.828 68.010 1.818 RESID 10 (G): N 110.774 110.774 108.991 1.783 RESID 10 (G): C 173.283 173.283 174.602 -1.319 RESID 10 (G): CA 45.731 45.731 45.309 0.422 RESID 11 (N): N 116.215 116.215 117.545 -1.330 RESID 11 (N): HA 4.267 4.267 4.519 -0.252 RESID 11 (N): C 174.352 174.352 173.449 0.903 RESID 11 (N): CA 52.467 52.467 51.167 1.300 RESID 11 (N): CB 39.483 39.483 38.559 0.924 RESID 12 (A): N 121.979 121.979 120.704 1.275 RESID 12 (A): HA 5.985 5.985 5.265 0.720 RESID 12 (A): C 177.325 177.325 175.865 1.460 RESID 12 (A): CA 50.537 50.537 50.634 -0.097 RESID 12 (A): CB 21.830 21.830 21.580 0.250 RESID 13 (V): N 116.191 116.191 115.404 0.787 RESID 13 (V): HA 5.326 5.326 5.230 0.096 RESID 13 (V): C 175.275 175.275 174.204 1.071 RESID 13 (V): CA 58.762 58.762 59.221 -0.459 RESID 13 (V): CB 35.161 35.161 35.442 -0.281 RESID 14 (V): N 119.334 119.334 121.086 -1.752 RESID 14 (V): HA 5.238 5.238 4.873 0.365 RESID 14 (V): C 174.716 174.716 175.636 -0.920 RESID 14 (V): CA 61.296 61.296 60.813 0.483 RESID 14 (V): CB 34.380 34.380 32.198 2.182 RESID 15 (V): N 127.812 127.812 128.405 -0.593 RESID 15 (V): HA 5.308 5.308 5.125 0.183 RESID 15 (V): C 176.256 176.256 176.140 0.116 RESID 15 (V): CA 60.155 60.155 60.841 -0.686 RESID 15 (V): CB 33.301 33.301 31.885 1.416 RESID 16 (F): N 122.243 122.243 120.899 1.344 RESID 16 (F): HA 5.919 5.919 5.547 0.372 RESID 16 (F): C 174.623 174.623 174.950 -0.327 RESID 16 (F): CA 56.135 56.135 55.612 0.523 RESID 16 (F): CB 42.093 42.093 42.096 -0.003 RESID 17 (G): N 106.894 106.894 106.957 -0.063 RESID 17 (G): C 174.023 174.023 172.887 1.136 RESID 17 (G): CA 44.961 44.961 45.529 -0.568 RESID 18 (Y): N 115.205 115.205 113.803 1.402 RESID 18 (Y): HA 4.866 4.866 5.138 -0.272 RESID 18 (Y): C 173.847 173.847 173.370 0.477 RESID 18 (Y): CA 53.165 53.165 55.169 -2.004 RESID 18 (Y): CB 39.831 39.831 40.072 -0.241 RESID 19 (R): N 116.814 116.814 119.109 -2.295 RESID 19 (R): HA 4.455 4.455 4.664 -0.209 RESID 19 (R): C 177.198 177.198 176.577 0.621 RESID 19 (R): CA 54.928 54.928 54.325 0.603 RESID 19 (R): CB 30.721 30.721 32.809 -2.088 RESID 20 (E): N 125.261 125.261 122.070 3.191 RESID 20 (E): HA 4.057 4.057 4.335 -0.278 RESID 20 (E): C 180.643 180.643 175.485 5.158 RESID 20 (E): CA 59.529 59.529 57.060 2.469 RESID 20 (E): CB 29.863 29.863 27.803 2.060 RESID 21 (A): N 119.760 119.760 121.790 -2.030 RESID 21 (A): HA 4.354 4.354 4.515 -0.161 RESID 21 (A): C 179.291 179.291 177.778 1.513 RESID 21 (A): CA 54.680 54.680 52.314 2.366 RESID 21 (A): CB 19.410 19.410 21.152 -1.742 RESID 22 (I): N 109.751 109.751 115.221 -5.470 RESID 22 (I): HA 5.175 5.175 4.860 0.315 RESID 22 (I): C 175.636 175.636 176.669 -1.033 RESID 22 (I): CA 60.231 60.231 60.491 -0.260 RESID 22 (I): CB 38.445 38.445 37.967 0.478 RESID 23 (T): N 118.763 118.763 119.394 -0.631 RESID 23 (T): HA 3.375 3.375 3.918 -0.543 RESID 23 (T): C 175.159 175.159 176.409 -1.250 RESID 23 (T): CA 68.267 68.267 66.463 1.804 RESID 23 (T): CB 69.564 69.564 68.758 0.806 RESID 24 (K): N 118.723 118.723 119.273 -0.550 RESID 24 (K): HA 3.663 3.663 3.991 -0.328 RESID 24 (K): C 178.421 178.421 179.241 -0.820 RESID 24 (K): CA 61.054 61.054 59.350 1.704 RESID 24 (K): CB 31.781 31.781 31.676 0.105 RESID 25 (Q): N 118.276 118.276 118.522 -0.246 RESID 25 (Q): HA 4.043 4.043 4.166 -0.123 RESID 25 (Q): C 179.248 179.248 179.027 0.221 RESID 25 (Q): CA 59.680 59.680 58.468 1.212 RESID 25 (Q): CB 28.245 28.245 28.887 -0.642 RESID 26 (I): N 122.000 122.000 120.778 1.222 RESID 26 (I): HA 3.769 3.769 3.614 0.155 RESID 26 (I): C 177.797 177.797 177.544 0.253 RESID 26 (I): CA 62.178 62.178 63.500 -1.322 RESID 26 (I): CB 35.591 35.591 38.322 -2.731 RESID 27 (L): N 119.685 119.685 121.516 -1.831 RESID 27 (L): HA 3.918 3.918 4.042 -0.124 RESID 27 (L): C 178.173 178.173 177.538 0.635 RESID 27 (L): CA 58.307 58.307 57.578 0.729 RESID 27 (L): CB 41.087 41.087 41.458 -0.371 RESID 28 (A): N 118.927 118.927 120.525 -1.598 RESID 28 (A): HA 3.862 3.862 4.007 -0.145 RESID 28 (A): C 179.693 179.693 178.793 0.900 RESID 28 (A): CA 54.902 54.902 54.686 0.216 RESID 28 (A): CB 18.116 18.116 18.207 -0.091 RESID 29 (Y): N 119.687 119.687 117.696 1.991 RESID 29 (Y): HA 3.922 3.922 4.283 -0.361 RESID 29 (Y): C 178.234 178.234 176.632 1.602 RESID 29 (Y): CA 61.136 61.136 60.738 0.398 RESID 29 (Y): CB 38.376 38.376 39.958 -1.582 RESID 30 (F): N 115.353 115.353 115.479 -0.126 RESID 30 (F): HA 3.929 3.929 4.610 -0.681 RESID 30 (F): C 180.031 180.031 177.203 2.828 RESID 30 (F): CA 61.815 61.815 59.435 2.380 RESID 30 (F): CB 37.951 37.951 39.248 -1.297 RESID 31 (A): N 125.929 125.929 123.863 2.066 RESID 31 (A): HA 4.462 4.462 4.287 0.175 RESID 31 (A): C 178.235 178.235 178.729 -0.494 RESID 31 (A): CA 53.794 53.794 55.261 -1.467 RESID 31 (A): CB 17.482 17.482 18.333 -0.851 RESID 32 (Q): N 113.541 113.541 115.595 -2.054 RESID 32 (Q): HA 3.956 3.956 4.186 -0.230 RESID 32 (Q): C 177.465 177.465 176.536 0.929 RESID 32 (Q): CA 56.959 56.959 58.038 -1.079 RESID 32 (Q): CB 29.085 29.085 28.179 0.906 RESID 33 (F): N 114.638 114.638 112.975 1.663 RESID 33 (F): HA 4.650 4.650 4.744 -0.094 RESID 33 (F): C 175.848 175.848 174.783 1.065 RESID 33 (F): CA 57.066 57.066 58.075 -1.010 RESID 33 (F): CB 37.930 37.930 41.592 -3.662 RESID 34 (G): N 106.452 106.452 104.656 1.796 RESID 34 (G): C 170.428 170.428 171.786 -1.358 RESID 34 (G): CA 44.564 44.564 45.344 -0.780 RESID 35 (E): N 118.228 118.228 120.720 -2.492 RESID 35 (E): HA 4.166 4.166 4.528 -0.362 RESID 35 (E): C 175.939 175.939 174.873 1.066 RESID 35 (E): CA 57.385 57.385 54.871 2.514 RESID 35 (E): CB 30.115 30.115 31.137 -1.022 RESID 36 (I): HA 4.564 4.564 4.240 0.324 RESID 36 (I): C 176.530 176.530 174.860 1.670 RESID 36 (I): CA 59.847 59.847 60.411 -0.564 RESID 36 (I): CB 41.594 41.594 39.929 1.665 RESID 37 (L): N 125.464 125.464 120.974 4.490 RESID 37 (L): HA 4.089 4.089 4.027 0.062 RESID 37 (L): C 178.470 178.470 176.136 2.334 RESID 37 (L): CA 57.114 57.114 55.073 2.041 RESID 37 (L): CB 42.176 42.176 41.532 0.643 RESID 38 (E): N 120.405 120.405 120.748 -0.343 RESID 38 (E): HA 4.179 4.179 4.274 -0.095 RESID 38 (E): C 175.620 175.620 176.260 -0.640 RESID 38 (E): CA 58.630 58.630 55.571 3.059 RESID 38 (E): CB 29.551 29.551 28.311 1.240 RESID 39 (D): N 117.746 117.746 121.773 -4.027 RESID 39 (D): HA 4.502 4.502 4.520 -0.018 RESID 39 (D): C 176.811 176.811 175.674 1.137 RESID 39 (D): CA 53.870 53.870 53.303 0.567 RESID 39 (D): CB 40.381 40.381 42.261 -1.881 RESID 40 (L): N 127.180 127.180 112.663 14.517 RESID 40 (L): HA 4.310 4.310 5.039 -0.729 RESID 40 (L): C 177.950 177.950 177.022 0.928 RESID 40 (L): CA 55.104 55.104 53.824 1.280 RESID 40 (L): CB 41.706 41.706 42.967 -1.261 RESID 41 (E): N 120.599 120.599 120.021 0.578 RESID 41 (E): HA 3.930 3.930 4.292 -0.362 RESID 41 (E): C 178.353 178.353 175.886 2.467 RESID 41 (E): CA 59.238 59.238 59.182 0.056 RESID 41 (E): CB 29.391 29.391 28.794 0.598 RESID 42 (S): N 114.356 114.356 116.766 -2.410 RESID 42 (S): HA 4.209 4.209 4.801 -0.592 RESID 42 (S): C 175.221 175.221 174.482 0.739 RESID 42 (S): CA 60.331 60.331 59.212 1.119 RESID 42 (S): CB 62.849 62.849 62.748 0.101 RESID 43 (E): N 119.711 119.711 124.335 -4.624 RESID 43 (E): HA 4.286 4.286 4.639 -0.353 RESID 43 (E): C 176.893 176.893 176.301 0.592 RESID 43 (E): CA 57.593 57.593 56.978 0.615 RESID 43 (E): CB 30.441 30.441 31.341 -0.900 RESID 44 (L): N 117.788 117.788 118.512 -0.724 RESID 44 (L): HA 4.354 4.354 4.547 -0.193 RESID 44 (L): C 177.944 177.944 176.881 1.063 RESID 44 (L): CA 54.941 54.941 53.538 1.403 RESID 44 (L): CB 42.375 42.375 43.316 -0.941 RESID 45 (G): N 108.349 108.349 106.973 1.376 RESID 45 (G): C 173.791 173.791 175.280 -1.489 RESID 45 (G): CA 45.637 45.637 45.736 -0.099 RESID 46 (D): N 119.869 119.869 120.065 -0.196 RESID 46 (D): HA 4.689 4.689 4.582 0.107 RESID 46 (D): C 176.628 176.628 177.560 -0.932 RESID 46 (D): CA 54.021 54.021 56.411 -2.390 RESID 46 (D): CB 41.096 41.096 41.037 0.059 RESID 47 (T): N 113.962 113.962 114.713 -0.751 RESID 47 (T): HA 4.258 4.258 4.345 -0.087 RESID 47 (T): C 175.277 175.277 174.627 0.650 RESID 47 (T): CA 62.715 62.715 62.630 0.085 RESID 47 (T): CB 69.504 69.504 67.972 1.532 RESID 48 (E): N 121.748 121.748 121.781 -0.033 RESID 48 (E): HA 4.235 4.235 4.279 -0.044 RESID 48 (E): C 177.221 177.221 177.130 0.091 RESID 48 (E): CA 57.505 57.505 57.770 -0.265 RESID 48 (E): CB 29.718 29.718 29.637 0.081 RESID 49 (T): N 113.781 113.781 111.719 2.062 RESID 49 (T): HA 4.160 4.160 4.262 -0.102 RESID 49 (T): C 174.979 174.979 174.953 0.026 RESID 49 (T): CA 62.989 62.989 64.319 -1.330 RESID 49 (T): CB 69.198 69.198 68.964 0.234 RESID 50 (M): N 121.133 121.133 122.209 -1.076 RESID 50 (M): HA 4.295 4.295 4.408 -0.113 RESID 50 (M): C 175.846 175.846 173.358 2.488 RESID 50 (M): CA 55.981 55.981 54.755 1.226 RESID 50 (M): CB 32.549 32.549 32.886 -0.337 RESID 51 (R): N 120.641 120.641 125.685 -5.044 RESID 51 (R): HA 4.338 4.338 5.157 -0.819 RESID 51 (R): C 176.213 176.213 175.216 0.997 RESID 51 (R): CA 55.879 55.879 54.401 1.478 RESID 51 (R): CB 30.606 30.606 33.586 -2.980 RESID 52 (T): N 116.663 116.663 117.759 -1.096 RESID 52 (T): HA 4.564 4.564 4.039 0.525 RESID 52 (T): C 172.814 172.814 173.368 -0.554 RESID 52 (T): CA 59.828 59.828 62.582 -2.754 RESID 52 (T): CB 69.498 69.498 68.121 1.377 RESID 53 (P): HA 4.340 4.340 4.113 0.227 RESID 53 (P): C 177.518 177.518 177.769 -0.251 RESID 53 (P): CA 63.990 63.990 64.462 -0.472 RESID 53 (P): CB 31.917 31.917 31.694 0.223 RESID 54 (G): N 108.804 108.804 103.849 4.955 RESID 54 (G): C 174.121 174.121 174.146 -0.025 RESID 54 (G): CA 45.369 45.369 44.942 0.427 RESID 55 (Y): N 119.872 119.872 118.820 1.052 RESID 55 (Y): HA 4.360 4.360 3.872 0.488 RESID 55 (Y): C 175.550 175.550 175.276 0.274 RESID 55 (Y): CA 58.508 58.508 58.812 -0.304 RESID 55 (Y): CB 38.907 38.907 35.827 3.080 RESID 56 (F): N 121.248 121.248 117.009 4.239 RESID 56 (F): HA 4.429 4.429 4.182 0.247 RESID 56 (F): C 175.354 175.354 176.560 -1.206 RESID 56 (F): CA 58.138 58.138 59.339 -1.201 RESID 56 (F): CB 39.513 39.513 37.725 1.788 RESID 57 (F): N 121.226 121.226 122.894 -1.668 RESID 57 (F): HA 4.473 4.473 4.316 0.157 RESID 57 (F): C 175.182 175.182 176.060 -0.878 RESID 57 (F): CA 57.826 57.826 59.663 -1.837 RESID 57 (F): CB 39.529 39.529 39.181 0.348 RESID 58 (Q): N 121.160 121.160 115.997 5.163 RESID 58 (Q): HA 4.232 4.232 3.490 0.742 RESID 58 (Q): C 175.287 175.287 175.994 -0.707 RESID 58 (Q): CA 55.406 55.406 55.907 -0.501 RESID 58 (Q): CB 29.477 29.477 26.425 3.052 RESID 59 (Q): N 120.923 120.923 120.833 0.090 RESID 59 (Q): HA 4.286 4.286 4.334 -0.048 RESID 59 (Q): C 175.318 175.318 176.156 -0.838 RESID 59 (Q): CA 55.297 55.297 56.312 -1.015 RESID 59 (Q): CB 29.419 29.419 29.406 0.013 RESID 60 (A): N 126.737 126.737 121.779 4.958 RESID 60 (A): HA 4.536 4.536 4.099 0.437 RESID 60 (A): C 175.924 175.924 175.424 0.500 RESID 60 (A): CA 50.682 50.682 51.408 -0.726 RESID 60 (A): CB 18.173 18.173 18.284 -0.111 RESID 61 (P): HA 4.404 4.404 4.250 0.154 RESID 61 (P): C 176.902 176.902 177.421 -0.519 RESID 61 (P): CA 63.549 63.549 63.297 0.252 RESID 61 (P): CB 31.981 31.981 31.989 -0.008 RESID 62 (N): N 116.490 116.490 118.741 -2.251 RESID 62 (N): HA 4.600 4.600 4.311 0.289 RESID 62 (N): C 174.942 174.942 174.614 0.328 RESID 62 (N): CA 53.299 53.299 54.385 -1.086 RESID 62 (N): CB 38.021 38.021 38.457 -0.436 RESID 63 (R): N 120.117 120.117 119.780 0.337 RESID 63 (R): HA 4.361 4.361 4.543 -0.182 RESID 63 (R): C 175.853 175.853 175.328 0.525 RESID 63 (R): CA 55.555 55.555 55.389 0.166 RESID 63 (R): CB 31.085 31.085 31.461 -0.376 RESID 64 (R): N 123.061 123.061 122.411 0.650 RESID 64 (R): HA 4.300 4.300 4.330 -0.030 RESID 64 (R): C 175.995 175.995 177.394 -1.399 RESID 64 (R): CA 56.003 56.003 56.404 -0.401 RESID 64 (R): CB 30.480 30.480 30.153 0.327 RESID 65 (R): N 123.698 123.698 123.712 -0.014 RESID 65 (R): HA 4.576 4.576 4.305 0.271 RESID 65 (R): C 176.085 176.085 176.474 -0.389 RESID 65 (R): CA 55.448 55.448 59.033 -3.586 RESID 65 (R): CB 31.155 31.155 30.749 0.406 RESID 66 (I): N 120.928 120.928 117.847 3.081 RESID 66 (I): HA 4.435 4.435 4.322 0.113 RESID 66 (I): C 175.488 175.488 175.232 0.256 RESID 66 (I): CA 60.214 60.214 59.806 0.408 RESID 66 (I): CB 40.154 40.154 39.217 0.937 RESID 67 (S): N 119.534 119.534 125.256 -5.722 RESID 67 (S): HA 4.431 4.431 4.499 -0.068 RESID 67 (S): C 174.034 174.034 173.775 0.259 RESID 67 (S): CA 58.599 58.599 58.071 0.528 RESID 67 (S): CB 63.499 63.499 61.848 1.651 RESID 68 (R): N 124.936 124.936 122.232 2.704 RESID 68 (R): HA 4.575 4.575 4.550 0.025 RESID 68 (R): C 175.967 175.967 174.655 1.312 RESID 68 (R): CA 55.454 55.454 54.887 0.567 RESID 68 (R): CB 32.473 32.473 33.551 -1.078 RESID 69 (E): N 136.462 136.462 123.808 12.654 RESID 69 (E): HA 4.505 4.505 4.394 0.111 RESID 69 (E): C 174.852 174.852 175.068 -0.216 RESID 69 (E): CA 56.194 56.194 56.688 -0.493 RESID 69 (E): CB 29.801 29.801 30.313 -0.512 RESID 70 (H): N 120.728 120.728 121.126 -0.398 RESID 70 (H): HA 3.736 3.736 4.677 -0.941 RESID 70 (H): C 171.455 171.455 173.001 -1.546 RESID 70 (H): CA 54.574 54.574 53.938 0.636 RESID 70 (H): CB 31.116 31.116 32.330 -1.214 RESID 71 (G): N 108.698 108.698 109.387 -0.689 RESID 71 (G): C 174.611 174.611 174.065 0.546 RESID 71 (G): CA 43.064 43.064 44.033 -0.969 RESID 72 (R): N 123.350 123.350 118.770 4.580 RESID 72 (R): HA 4.195 4.195 4.399 -0.204 RESID 72 (R): C 178.495 178.495 176.330 2.165 RESID 72 (R): CA 60.196 60.196 57.704 2.492 RESID 72 (R): CB 30.822 30.822 31.535 -0.713 RESID 73 (T): N 103.467 103.467 108.909 -5.442 RESID 73 (T): HA 4.196 4.196 4.468 -0.272 RESID 73 (T): C 171.300 171.300 172.929 -1.629 RESID 73 (T): CA 59.336 59.336 61.740 -2.404 RESID 73 (T): CB 69.837 69.837 69.945 -0.108 RESID 74 (W): N 112.582 112.582 119.414 -6.832 RESID 74 (W): HA 5.707 5.707 5.824 -0.117 RESID 74 (W): C 176.667 176.667 174.056 2.611 RESID 74 (W): CA 54.882 54.882 54.540 0.342 RESID 74 (W): CB 32.860 32.860 32.071 0.789 RESID 75 (T): N 114.629 114.629 115.954 -1.325 RESID 75 (T): HA 4.594 4.594 4.702 -0.108 RESID 75 (T): C 170.237 170.237 172.905 -2.668 RESID 75 (T): CA 61.354 61.354 61.033 0.321 RESID 75 (T): CB 69.887 69.887 72.027 -2.140 RESID 76 (K): N 130.596 130.596 129.455 1.141 RESID 76 (K): HA 5.722 5.722 4.950 0.772 RESID 76 (K): C 177.934 177.934 175.480 2.454 RESID 76 (K): CA 56.040 56.040 55.964 0.076 RESID 76 (K): CB 35.170 35.170 33.179 1.991 RESID 77 (L): N 128.006 128.006 129.617 -1.611 RESID 77 (L): HA 4.287 4.287 4.590 -0.303 RESID 77 (L): C 174.557 174.557 175.108 -0.551 RESID 77 (L): CA 55.298 55.298 54.237 1.061 RESID 77 (L): CB 46.100 46.100 44.148 1.952 RESID 78 (T): N 123.666 123.666 124.603 -0.937 RESID 78 (T): HA 4.435 4.435 4.615 -0.180 RESID 78 (T): C 174.067 174.067 174.288 -0.221 RESID 78 (T): CA 62.500 62.500 62.111 0.389 RESID 78 (T): CB 67.902 67.902 68.336 -0.434 RESID 79 (Y): N 125.290 125.290 124.922 0.368 RESID 79 (Y): HA 4.952 4.952 4.588 0.364 RESID 79 (Y): C 176.523 176.523 177.982 -1.459 RESID 79 (Y): CA 59.379 59.379 60.806 -1.427 RESID 79 (Y): CB 39.819 39.819 38.991 0.828 RESID 80 (A): N 121.971 121.971 120.074 1.897 RESID 80 (A): HA 4.060 4.060 3.967 0.093 RESID 80 (A): C 177.255 177.255 176.392 0.863 RESID 80 (A): CA 53.930 53.930 53.730 0.200 RESID 80 (A): CB 19.186 19.186 17.267 1.919 RESID 81 (N): N 112.786 112.786 118.707 -5.921 RESID 81 (N): HA 5.097 5.097 4.692 0.405 RESID 81 (N): C 175.438 175.438 175.789 -0.351 RESID 81 (N): CA 51.488 51.488 52.864 -1.376 RESID 81 (N): CB 41.430 41.430 39.365 2.065 RESID 82 (H): N 123.560 123.560 121.763 1.797 RESID 82 (H): HA 4.287 4.287 4.402 -0.115 RESID 82 (H): C 176.494 176.494 176.757 -0.263 RESID 82 (H): CA 59.091 59.091 58.572 0.519 RESID 82 (H): CB 28.563 28.563 29.868 -1.305 RESID 83 (S): N 114.623 114.623 114.563 0.060 RESID 83 (S): HA 4.095 4.095 4.227 -0.132 RESID 83 (S): C 177.619 177.619 176.745 0.874 RESID 83 (S): CA 61.637 61.637 61.001 0.636 RESID 83 (S): CB 61.644 61.644 62.837 -1.193 RESID 84 (S): N 120.863 120.863 114.973 5.890 RESID 84 (S): HA 3.935 3.935 4.077 -0.142 RESID 84 (S): C 173.466 173.466 175.316 -1.850 RESID 84 (S): CA 62.250 62.250 58.689 3.561 RESID 84 (S): CB 62.700 62.700 62.022 0.678 RESID 85 (Y): N 122.263 122.263 124.039 -1.776 RESID 85 (Y): HA 3.769 3.769 3.882 -0.113 RESID 85 (Y): C 175.010 175.010 177.270 -2.260 RESID 85 (Y): CA 60.673 60.673 61.251 -0.578 RESID 85 (Y): CB 37.625 37.625 38.185 -0.560 RESID 86 (L): N 117.366 117.366 117.543 -0.177 RESID 86 (L): HA 3.537 3.537 3.912 -0.375 RESID 86 (L): C 179.942 179.942 178.999 0.943 RESID 86 (L): CA 57.269 57.269 57.208 0.061 RESID 86 (L): CB 41.694 41.694 40.646 1.048 RESID 87 (R): N 118.578 118.578 120.118 -1.540 RESID 87 (R): HA 3.848 3.848 3.965 -0.117 RESID 87 (R): C 178.784 178.784 178.319 0.465 RESID 87 (R): CA 57.441 57.441 58.835 -1.394 RESID 87 (R): CB 28.941 28.941 29.773 -0.832 RESID 88 (A): N 123.868 123.868 121.885 1.983 RESID 88 (A): HA 3.543 3.543 4.097 -0.554 RESID 88 (A): C 179.517 179.517 178.088 1.429 RESID 88 (A): CA 55.414 55.414 54.154 1.260 RESID 88 (A): CB 18.142 18.142 18.124 0.018 RESID 89 (L): N 114.573 114.573 116.420 -1.847 RESID 89 (L): HA 3.924 3.924 4.373 -0.449 RESID 89 (L): C 180.088 180.088 177.728 2.360 RESID 89 (L): CA 57.417 57.417 54.485 2.932 RESID 89 (L): CB 41.886 41.886 40.956 0.930 RESID 90 (R): N 116.735 116.735 120.119 -3.384 RESID 90 (R): HA 4.132 4.132 4.097 0.035 RESID 90 (R): C 177.429 177.429 175.822 1.607 RESID 90 (R): CA 57.799 57.799 56.914 0.884 RESID 90 (R): CB 29.834 29.834 30.749 -0.915 RESID 91 (E): N 115.787 115.787 121.134 -5.347 RESID 91 (E): HA 4.147 4.147 4.366 -0.219 RESID 91 (E): C 176.303 176.303 176.116 0.187 RESID 91 (E): CA 55.336 55.336 55.798 -0.462 RESID 91 (E): CB 29.705 29.705 30.800 -1.095 RESID 92 (H): N 118.997 118.997 118.375 0.622 RESID 92 (H): HA 4.271 4.271 4.505 -0.234 RESID 92 (H): C 176.823 176.823 176.168 0.655 RESID 92 (H): CA 59.453 59.453 55.424 4.029 RESID 92 (H): CB 30.812 30.812 28.057 2.755 RESID 93 (G): N 116.944 116.944 116.278 0.666 RESID 93 (G): C 174.512 174.512 174.043 0.469 RESID 93 (G): CA 44.976 44.976 45.736 -0.760 RESID 94 (T): N 117.838 117.838 118.083 -0.245 RESID 94 (T): HA 4.059 4.059 4.511 -0.452 RESID 94 (T): C 172.656 172.656 172.878 -0.222 RESID 94 (T): CA 63.330 63.330 61.618 1.712 RESID 94 (T): CB 69.936 69.936 68.556 1.380 RESID 95 (I): N 124.155 124.155 126.980 -2.825 RESID 95 (I): HA 4.388 4.388 4.382 0.006 RESID 95 (I): C 175.534 175.534 174.691 0.843 RESID 95 (I): CA 59.777 59.777 60.829 -1.052 RESID 95 (I): CB 35.990 35.990 38.799 -2.809 RESID 96 (Y): N 130.370 130.370 128.580 1.790 RESID 96 (Y): HA 4.563 4.563 4.778 -0.215 RESID 96 (Y): C 174.539 174.539 175.682 -1.143 RESID 96 (Y): CA 57.456 57.456 58.162 -0.706 RESID 96 (Y): CB 41.727 41.727 42.000 -0.273 RESID 97 (C): N 123.936 123.936 125.796 -1.860 RESID 97 (C): HA 3.658 3.658 3.982 -0.324 RESID 97 (C): C 175.798 175.798 175.399 0.399 RESID 97 (C): CA 60.821 60.821 59.958 0.863 RESID 97 (C): CB 25.479 25.479 26.335 -0.856 RESID 98 (G): N 103.268 103.268 105.938 -2.670 RESID 98 (G): C 173.270 173.270 173.074 0.196 RESID 98 (G): CA 45.312 45.312 44.749 0.563 RESID 99 (A): N 123.511 123.511 123.224 0.287 RESID 99 (A): HA 4.695 4.695 4.723 -0.028 RESID 99 (A): C 175.215 175.215 175.516 -0.301 RESID 99 (A): CA 50.778 50.778 50.934 -0.156 RESID 99 (A): CB 21.755 21.755 21.641 0.114 RESID 100 (A): N 124.957 124.957 123.722 1.235 RESID 100 (A): HA 4.633 4.633 5.488 -0.855 RESID 100 (A): C 177.477 177.477 177.932 -0.455 RESID 100 (A): CA 51.523 51.523 50.945 0.578 RESID 100 (A): CB 18.169 18.169 19.440 -1.271 RESID 101 (I): N 121.598 121.598 118.586 3.012 RESID 101 (I): HA 4.455 4.455 5.086 -0.631 RESID 101 (I): C 175.956 175.956 175.527 0.429 RESID 101 (I): CA 59.964 59.964 59.478 0.486 RESID 101 (I): CB 39.835 39.835 39.099 0.736 RESID 102 (G): N 113.717 113.717 113.481 0.236 RESID 102 (G): C 172.857 172.857 172.445 0.412 RESID 102 (G): CA 42.444 42.444 43.755 -1.311 RESID 103 (C): HA 5.534 5.534 5.460 0.074 RESID 103 (C): C 172.624 172.624 173.974 -1.350 RESID 103 (C): CA 58.703 58.703 56.853 1.850 RESID 103 (C): CB 27.343 27.343 28.613 -1.270 RESID 104 (V): N 118.519 118.519 120.815 -2.296 RESID 104 (V): HA 4.905 4.905 4.799 0.106 RESID 104 (V): C 172.705 172.705 173.313 -0.608 RESID 104 (V): CA 57.413 57.413 57.785 -0.372 RESID 104 (V): CB 33.103 33.103 33.079 0.024 RESID 105 (P): HA 4.615 4.615 4.406 0.209 RESID 105 (P): C 176.557 176.557 175.983 0.574 RESID 105 (P): CA 63.554 63.554 63.269 0.285 RESID 105 (P): CB 32.666 32.666 32.205 0.461 RESID 106 (Y): N 121.923 121.923 124.897 -2.974 RESID 106 (Y): HA 3.830 3.830 4.244 -0.414 RESID 106 (Y): C 174.643 174.643 175.057 -0.414 RESID 106 (Y): CA 61.018 61.018 60.171 0.847 RESID 106 (Y): CB 39.387 39.387 38.860 0.527 RESID 107 (K): N 124.087 124.087 127.029 -2.942 RESID 107 (K): HA 4.181 4.181 4.381 -0.200 RESID 107 (K): C 176.443 176.443 175.808 0.635 RESID 107 (K): CA 54.777 54.777 54.364 0.413 RESID 107 (K): CB 35.925 35.925 34.977 0.948 RESID 108 (H): N 124.171 124.171 123.685 0.486 RESID 108 (H): HA 3.960 3.960 4.021 -0.061 RESID 108 (H): C 176.998 176.998 177.260 -0.262 RESID 108 (H): CA 59.599 59.599 60.613 -1.014 RESID 108 (H): CB 28.548 28.548 29.812 -1.264 RESID 109 (E): N 118.941 118.941 120.283 -1.342 RESID 109 (E): HA 3.913 3.913 3.994 -0.081 RESID 109 (E): C 177.738 177.738 177.977 -0.239 RESID 109 (E): CA 59.337 59.337 59.399 -0.062 RESID 109 (E): CB 28.719 28.719 28.978 -0.259 RESID 110 (L): N 118.555 118.555 120.140 -1.585 RESID 110 (L): HA 4.001 4.001 3.934 0.066 RESID 110 (L): C 177.872 177.872 178.296 -0.424 RESID 110 (L): CA 56.373 56.373 57.884 -1.511 RESID 110 (L): CB 41.955 41.955 41.627 0.328 RESID 111 (I): N 117.129 117.129 118.674 -1.545 RESID 111 (I): HA 2.970 2.970 3.208 -0.238 RESID 111 (I): C 178.773 178.773 178.289 0.484 RESID 111 (I): CA 62.738 62.738 63.704 -0.966 RESID 111 (I): CB 35.418 35.418 36.137 -0.719 RESID 112 (S): N 116.165 116.165 115.585 0.580 RESID 112 (S): HA 4.000 4.000 4.064 -0.064 RESID 112 (S): C 176.313 176.313 176.820 -0.507 RESID 112 (S): CA 61.433 61.433 62.514 -1.081 RESID 112 (S): CB 62.188 62.188 62.749 -0.561 RESID 113 (E): N 120.732 120.732 122.617 -1.885 RESID 113 (E): HA 3.986 3.986 3.983 0.003 RESID 113 (E): C 178.799 178.799 178.779 0.020 RESID 113 (E): CA 58.521 58.521 59.365 -0.844 RESID 113 (E): CB 29.382 29.382 29.494 -0.112 RESID 114 (L): N 119.452 119.452 119.232 0.220 RESID 114 (L): HA 3.723 3.723 3.894 -0.171 RESID 114 (L): C 179.184 179.184 179.471 -0.287 RESID 114 (L): CA 56.684 56.684 57.797 -1.113 RESID 114 (L): CB 39.987 39.987 41.254 -1.267 RESID 115 (S): N 112.708 112.708 114.885 -2.177 RESID 115 (S): HA 4.615 4.615 4.306 0.309 RESID 115 (S): C 174.994 174.994 176.345 -1.351 RESID 115 (S): CA 59.706 59.706 61.171 -1.465 RESID 115 (S): CB 63.512 63.512 63.347 0.165 RESID 116 (R): N 121.600 121.600 118.611 2.989 RESID 116 (R): HA 4.241 4.241 4.416 -0.175 RESID 116 (R): C 176.893 176.893 175.973 0.920 RESID 116 (R): CA 57.022 57.022 56.895 0.127 RESID 116 (R): CB 30.163 30.163 30.543 -0.380 RESID 117 (E): N 120.450 120.450 115.552 4.898 RESID 117 (E): HA 4.240 4.240 4.021 0.219 RESID 117 (E): C 177.260 177.260 176.603 0.657 RESID 117 (E): CA 57.042 57.042 57.130 -0.088 RESID 117 (E): CB 29.763 29.763 27.777 1.986 RESID 118 (G): N 108.905 108.905 104.946 3.959 RESID 118 (G): C 174.225 174.225 174.239 -0.014 RESID 118 (G): CA 45.383 45.383 45.834 -0.451 RESID 119 (H): N 117.625 117.625 122.508 -4.883 RESID 119 (H): HA 4.659 4.659 4.640 0.019 RESID 119 (H): C 174.439 174.439 174.287 0.152 RESID 119 (H): CA 55.413 55.413 55.791 -0.378 RESID 119 (H): CB 28.904 28.904 30.175 -1.271 RESID 120 (H): N 119.015 119.015 127.370 -8.355 RESID 120 (H): HA 4.672 4.672 4.632 0.040 RESID 120 (H): C 174.259 174.259 173.591 0.668 RESID 120 (H): CA 55.321 55.321 55.645 -0.324 RESID 120 (H): CB 29.098 29.098 29.903 -0.805 RESID 121 (H): N 119.872 119.872 122.017 -2.145 RESID 121 (H): HA 4.680 4.680 4.515 0.165 RESID 121 (H): C 174.245 174.245 172.834 1.411 RESID 121 (H): CA 55.389 55.389 56.263 -0.874 RESID 121 (H): CB 29.259 29.259 31.384 -2.125 RESID 122 (H): N 120.597 120.597 123.404 -2.807 RESID 122 (H): HA 4.687 4.687 4.727 -0.040 RESID 122 (H): C 174.101 174.101 173.996 0.105 RESID 122 (H): CA 55.386 55.386 55.410 -0.023 RESID 122 (H): CB 29.349 29.349 33.309 -3.961 RESID 123 (H): N 120.680 120.680 119.595 1.085 RESID 123 (H): HA 4.656 4.656 4.588 0.068 RESID 123 (H): C 173.591 173.591 175.679 -2.088 RESID 123 (H): CA 55.563 55.563 56.394 -0.831 RESID 123 (H): CB 29.456 29.456 29.523 -0.067 N HA C CA CB H RESID 3 (L): 3.808 -0.298 1.597 1.533 -0.397 ----- RESID 4 (G): 0.820 ----- 0.578 0.101 ----- ----- RESID 5 (S): 1.796 0.018 1.844 1.570 -1.715 ----- RESID 6 (E): -2.676 -0.238 1.158 1.016 0.713 ----- RESID 7 (S): -3.344 -0.264 0.636 1.260 -1.294 ----- RESID 8 (E): 5.219 -0.201 0.075 0.768 0.477 ----- RESID 9 (T): -5.908 -0.013 0.848 -0.533 1.818 ----- RESID 10 (G): 1.783 ----- -1.319 0.422 ----- ----- RESID 11 (N): -1.330 -0.252 0.903 1.300 0.924 ----- RESID 12 (A): 1.275 0.720 1.460 -0.097 0.250 ----- RESID 13 (V): 0.787 0.096 1.071 -0.459 -0.281 ----- RESID 14 (V): -1.752 0.365 -0.920 0.483 2.182 ----- RESID 15 (V): -0.593 0.183 0.116 -0.686 1.416 ----- RESID 16 (F): 1.344 0.372 -0.327 0.523 -0.003 ----- RESID 17 (G): -0.063 ----- 1.136 -0.568 ----- ----- RESID 18 (Y): 1.402 -0.272 0.477 -2.004 -0.241 ----- RESID 19 (R): -2.295 -0.209 0.621 0.603 -2.088 ----- RESID 20 (E): 3.191 -0.278 5.158 2.469 2.060 ----- RESID 21 (A): -2.030 -0.161 1.513 2.366 -1.742 ----- RESID 22 (I): -5.470 0.315 -1.033 -0.260 0.478 ----- RESID 23 (T): -0.631 -0.543 -1.250 1.804 0.806 ----- RESID 24 (K): -0.550 -0.328 -0.820 1.704 0.105 ----- RESID 25 (Q): -0.246 -0.123 0.221 1.212 -0.642 ----- RESID 26 (I): 1.222 0.155 0.253 -1.322 -2.731 ----- RESID 27 (L): -1.831 -0.124 0.635 0.729 -0.371 ----- RESID 28 (A): -1.598 -0.145 0.900 0.216 -0.091 ----- RESID 29 (Y): 1.991 -0.361 1.602 0.398 -1.582 ----- RESID 30 (F): -0.126 -0.681 2.828 2.380 -1.297 ----- RESID 31 (A): 2.066 0.175 -0.494 -1.467 -0.851 ----- RESID 32 (Q): -2.054 -0.230 0.929 -1.079 0.906 ----- RESID 33 (F): 1.663 -0.094 1.065 -1.010 -3.662 ----- RESID 34 (G): 1.796 ----- -1.358 -0.780 ----- ----- RESID 35 (E): -2.492 -0.362 1.066 2.514 -1.022 ----- RESID 36 (I): ----- 0.324 1.670 -0.564 1.665 ----- RESID 37 (L): 4.490 0.062 2.334 2.041 0.643 ----- RESID 38 (E): -0.343 -0.095 -0.640 3.059 1.240 ----- RESID 39 (D): -4.027 -0.018 1.137 0.567 -1.881 ----- RESID 40 (L): 14.517 -0.729 0.928 1.280 -1.261 ----- RESID 41 (E): 0.578 -0.362 2.467 0.056 0.598 ----- RESID 42 (S): -2.410 -0.592 0.739 1.119 0.101 ----- RESID 43 (E): -4.624 -0.353 0.592 0.615 -0.900 ----- RESID 44 (L): -0.724 -0.193 1.063 1.403 -0.941 ----- RESID 45 (G): 1.376 ----- -1.489 -0.099 ----- ----- RESID 46 (D): -0.196 0.107 -0.932 -2.390 0.059 ----- RESID 47 (T): -0.751 -0.087 0.650 0.085 1.532 ----- RESID 48 (E): -0.033 -0.044 0.091 -0.265 0.081 ----- RESID 49 (T): 2.062 -0.102 0.026 -1.330 0.234 ----- RESID 50 (M): -1.076 -0.113 2.488 1.226 -0.337 ----- RESID 51 (R): -5.044 -0.819 0.997 1.478 -2.980 ----- RESID 52 (T): -1.096 0.525 -0.554 -2.754 1.377 ----- RESID 53 (P): ----- 0.227 -0.251 -0.472 0.223 ----- RESID 54 (G): 4.955 ----- -0.025 0.427 ----- ----- RESID 55 (Y): 1.052 0.488 0.274 -0.304 3.080 ----- RESID 56 (F): 4.239 0.247 -1.206 -1.201 1.788 ----- RESID 57 (F): -1.668 0.157 -0.878 -1.837 0.348 ----- RESID 58 (Q): 5.163 0.742 -0.707 -0.501 3.052 ----- RESID 59 (Q): 0.090 -0.048 -0.838 -1.015 0.013 ----- RESID 60 (A): 4.958 0.437 0.500 -0.726 -0.111 ----- RESID 61 (P): ----- 0.154 -0.519 0.252 -0.008 ----- RESID 62 (N): -2.251 0.289 0.328 -1.086 -0.436 ----- RESID 63 (R): 0.337 -0.182 0.525 0.166 -0.376 ----- RESID 64 (R): 0.650 -0.030 -1.399 -0.401 0.327 ----- RESID 65 (R): -0.014 0.271 -0.389 -3.586 0.406 ----- RESID 66 (I): 3.081 0.113 0.256 0.408 0.937 ----- RESID 67 (S): -5.722 -0.068 0.259 0.528 1.651 ----- RESID 68 (R): 2.704 0.025 1.312 0.567 -1.078 ----- RESID 69 (E): 12.654 0.111 -0.216 -0.493 -0.512 ----- RESID 70 (H): -0.398 -0.941 -1.546 0.636 -1.214 ----- RESID 71 (G): -0.689 ----- 0.546 -0.969 ----- ----- RESID 72 (R): 4.580 -0.204 2.165 2.492 -0.713 ----- RESID 73 (T): -5.442 -0.272 -1.629 -2.404 -0.108 ----- RESID 74 (W): -6.832 -0.117 2.611 0.342 0.789 ----- RESID 75 (T): -1.325 -0.108 -2.668 0.321 -2.140 ----- RESID 76 (K): 1.141 0.772 2.454 0.076 1.991 ----- RESID 77 (L): -1.611 -0.303 -0.551 1.061 1.952 ----- RESID 78 (T): -0.937 -0.180 -0.221 0.389 -0.434 ----- RESID 79 (Y): 0.368 0.364 -1.459 -1.427 0.828 ----- RESID 80 (A): 1.897 0.093 0.863 0.200 1.919 ----- RESID 81 (N): -5.921 0.405 -0.351 -1.376 2.065 ----- RESID 82 (H): 1.797 -0.115 -0.263 0.519 -1.305 ----- RESID 83 (S): 0.060 -0.132 0.874 0.636 -1.193 ----- RESID 84 (S): 5.890 -0.142 -1.850 3.561 0.678 ----- RESID 85 (Y): -1.776 -0.113 -2.260 -0.578 -0.560 ----- RESID 86 (L): -0.177 -0.375 0.943 0.061 1.048 ----- RESID 87 (R): -1.540 -0.117 0.465 -1.394 -0.832 ----- RESID 88 (A): 1.983 -0.554 1.429 1.260 0.018 ----- RESID 89 (L): -1.847 -0.449 2.360 2.932 0.930 ----- RESID 90 (R): -3.384 0.035 1.607 0.884 -0.915 ----- RESID 91 (E): -5.347 -0.219 0.187 -0.462 -1.095 ----- RESID 92 (H): 0.622 -0.234 0.655 4.029 2.755 ----- RESID 93 (G): 0.666 ----- 0.469 -0.760 ----- ----- RESID 94 (T): -0.245 -0.452 -0.222 1.712 1.380 ----- RESID 95 (I): -2.825 0.006 0.843 -1.052 -2.809 ----- RESID 96 (Y): 1.790 -0.215 -1.143 -0.706 -0.273 ----- RESID 97 (C): -1.860 -0.324 0.399 0.863 -0.856 ----- RESID 98 (G): -2.670 ----- 0.196 0.563 ----- ----- RESID 99 (A): 0.287 -0.028 -0.301 -0.156 0.114 ----- RESID 100 (A): 1.235 -0.855 -0.455 0.578 -1.271 ----- RESID 101 (I): 3.012 -0.631 0.429 0.486 0.736 ----- RESID 102 (G): 0.236 ----- 0.412 -1.311 ----- ----- RESID 103 (C): ----- 0.074 -1.350 1.850 -1.270 ----- RESID 104 (V): -2.296 0.106 -0.608 -0.372 0.024 ----- RESID 105 (P): ----- 0.209 0.574 0.285 0.461 ----- RESID 106 (Y): -2.974 -0.414 -0.414 0.847 0.527 ----- RESID 107 (K): -2.942 -0.200 0.635 0.413 0.948 ----- RESID 108 (H): 0.486 -0.061 -0.262 -1.014 -1.264 ----- RESID 109 (E): -1.342 -0.081 -0.239 -0.062 -0.259 ----- RESID 110 (L): -1.585 0.066 -0.424 -1.511 0.328 ----- RESID 111 (I): -1.545 -0.238 0.484 -0.966 -0.719 ----- RESID 112 (S): 0.580 -0.064 -0.507 -1.081 -0.561 ----- RESID 113 (E): -1.885 0.003 0.020 -0.844 -0.112 ----- RESID 114 (L): 0.220 -0.171 -0.287 -1.113 -1.267 ----- RESID 115 (S): -2.177 0.309 -1.351 -1.465 0.165 ----- RESID 116 (R): 2.989 -0.175 0.920 0.127 -0.380 ----- RESID 117 (E): 4.898 0.219 0.657 -0.088 1.986 ----- RESID 118 (G): 3.959 ----- -0.014 -0.451 ----- ----- RESID 119 (H): -4.883 0.019 0.152 -0.378 -1.271 ----- RESID 120 (H): -8.355 0.040 0.668 -0.324 -0.805 ----- RESID 121 (H): -2.145 0.165 1.411 -0.874 -2.125 ----- RESID 122 (H): -2.807 -0.040 0.105 -0.023 -3.961 ----- RESID 123 (H): 1.085 0.068 -2.088 -0.831 -0.067 ----- DATA CS_STAT_INFO N RMS: 3.322 ppm Count: 116 Average Difference: 0.102 +/- 3.335 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 122 Average Difference: 0.043 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 122 Average Difference: -0.238 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 122 Average Difference: -0.101 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.333 ppm Count: 111 Average Difference: 0.073 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm