For BMRB entry 17811: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 123.844 1.339 RESID 2 (A): HA 4.177 4.177 4.197 -0.020 RESID 2 (A): C 174.029 174.029 176.329 -2.300 RESID 2 (A): CA 51.859 51.859 52.320 -0.461 RESID 2 (A): CB 19.596 19.596 18.468 1.128 RESID 2 (A): H 8.096 8.096 8.258 -0.162 RESID 3 (E): N 113.075 113.075 121.454 -8.379 RESID 3 (E): HA 4.199 4.199 4.532 -0.333 RESID 3 (E): C 175.812 175.812 174.267 1.545 RESID 3 (E): CA 53.503 53.503 53.334 0.169 RESID 3 (E): CB 31.584 31.584 30.010 1.574 RESID 3 (E): H 7.483 7.483 8.408 -0.925 RESID 4 (P): HA 4.775 4.775 4.670 0.105 RESID 4 (P): C 174.213 174.213 176.391 -2.178 RESID 4 (P): CA 62.271 62.271 62.624 -0.353 RESID 4 (P): CB 34.529 34.529 31.958 2.571 RESID 5 (L): N 120.181 120.181 123.391 -3.210 RESID 5 (L): HA 4.300 4.300 4.376 -0.076 RESID 5 (L): C 174.926 174.926 176.745 -1.819 RESID 5 (L): CA 54.188 54.188 53.832 0.356 RESID 5 (L): CB 45.694 45.694 42.446 3.248 RESID 5 (L): H 7.953 7.953 8.169 -0.216 RESID 6 (L): N 124.663 124.663 124.339 0.324 RESID 6 (L): HA 5.287 5.287 4.872 0.415 RESID 6 (L): C 173.293 173.293 175.470 -2.177 RESID 6 (L): CA 52.887 52.887 54.092 -1.205 RESID 6 (L): CB 45.694 45.694 43.029 2.665 RESID 6 (L): H 8.456 8.456 8.656 -0.200 RESID 7 (V): N 128.364 128.364 128.245 0.119 RESID 7 (V): HA 4.999 4.999 4.536 0.463 RESID 7 (V): C 174.006 174.006 174.681 -0.675 RESID 7 (V): CA 60.353 60.353 61.399 -1.046 RESID 7 (V): CB 32.698 32.698 32.992 -0.294 RESID 7 (V): H 9.456 9.456 9.125 0.331 RESID 8 (V): N 126.000 126.000 128.717 -2.717 RESID 8 (V): HA 5.054 5.054 4.907 0.147 RESID 8 (V): C 175.433 175.433 175.399 0.034 RESID 8 (V): CA 59.737 59.737 61.036 -1.299 RESID 8 (V): CB 35.556 35.556 32.680 2.876 RESID 8 (V): H 9.571 9.571 9.075 0.496 RESID 9 (G): N 112.757 112.757 115.463 -2.706 RESID 9 (G): C 171.378 171.378 172.869 -1.491 RESID 9 (G): CA 44.804 44.804 43.492 1.312 RESID 9 (G): H 8.692 8.692 9.065 -0.373 RESID 10 (L): N 119.466 119.466 126.361 -6.895 RESID 10 (L): HA 4.733 4.733 4.498 0.235 RESID 10 (L): C 175.715 175.715 175.842 -0.127 RESID 10 (L): CA 54.188 54.188 54.485 -0.297 RESID 10 (L): CB 42.543 42.543 42.297 0.246 RESID 10 (L): H 7.147 7.147 8.045 -0.898 RESID 11 (G): N 109.192 109.192 112.402 -3.210 RESID 11 (G): C 170.233 170.233 172.595 -2.362 RESID 11 (G): CA 44.393 44.393 44.694 -0.301 RESID 11 (G): H 7.281 7.281 8.187 -0.906 RESID 12 (N): N 115.701 115.701 119.947 -4.246 RESID 12 (N): HA 4.762 4.762 5.117 -0.355 RESID 12 (N): C 173.746 173.746 172.972 0.774 RESID 12 (N): CA 49.941 49.941 50.698 -0.757 RESID 12 (N): CB 41.516 41.516 40.627 0.889 RESID 12 (N): H 8.946 8.946 8.131 0.815 RESID 13 (P): HA 4.415 4.415 4.345 0.070 RESID 13 (P): C 177.498 177.498 175.549 1.949 RESID 13 (P): CA 62.254 62.254 62.788 -0.534 RESID 13 (P): CB 31.926 31.926 31.396 0.530 RESID 14 (G): N 108.978 108.978 111.425 -2.447 RESID 14 (G): C 174.878 174.878 173.247 1.631 RESID 14 (G): CA 47.133 47.133 43.888 3.245 RESID 14 (G): H 8.464 8.464 7.574 0.890 RESID 16 (T): HA 4.265 4.265 4.478 -0.213 RESID 16 (T): C 175.848 175.848 175.826 0.022 RESID 16 (T): CA 65.148 65.148 63.361 1.787 RESID 16 (T): CB 68.505 68.505 69.124 -0.619 RESID 17 (Y): N 117.133 117.133 121.882 -4.749 RESID 17 (Y): HA 4.656 4.656 4.617 0.039 RESID 17 (Y): C 177.649 177.649 176.911 0.738 RESID 17 (Y): CA 58.367 58.367 59.728 -1.361 RESID 17 (Y): CB 39.324 39.324 37.396 1.928 RESID 17 (Y): H 7.025 7.025 8.260 -1.235 RESID 18 (A): N 122.126 122.126 120.335 1.791 RESID 18 (A): HA 4.354 4.354 4.476 -0.122 RESID 18 (A): C 178.212 178.212 177.495 0.717 RESID 18 (A): CA 55.627 55.627 53.382 2.245 RESID 18 (A): CB 19.939 19.939 18.354 1.585 RESID 18 (A): H 7.100 7.100 7.937 -0.837 RESID 19 (K): N 115.311 115.311 117.630 -2.319 RESID 19 (K): HA 4.683 4.683 4.639 0.044 RESID 19 (K): C 175.640 175.640 176.670 -1.030 RESID 19 (K): CA 54.942 54.942 55.335 -0.393 RESID 19 (K): CB 32.063 32.063 32.734 -0.671 RESID 19 (K): H 8.648 8.648 7.600 1.048 RESID 20 (T): N 108.478 108.478 109.981 -1.503 RESID 20 (T): HA 4.392 4.392 4.683 -0.291 RESID 20 (T): C 175.752 175.752 175.309 0.443 RESID 20 (T): CA 60.970 60.970 59.572 1.399 RESID 20 (T): CB 72.932 72.932 71.120 1.812 RESID 20 (T): H 7.349 7.349 7.825 -0.476 RESID 21 (R): N 117.638 117.638 118.948 -1.310 RESID 21 (R): HA 3.706 3.706 4.387 -0.681 RESID 21 (R): C 177.480 177.480 177.313 0.167 RESID 21 (R): CA 60.083 60.083 56.080 4.003 RESID 21 (R): CB 29.957 29.957 29.769 0.188 RESID 21 (R): H 7.011 7.011 8.910 -1.899 RESID 22 (H): N 115.074 115.074 117.624 -2.550 RESID 22 (H): HA 3.861 3.861 4.895 -1.034 RESID 22 (H): C 173.274 173.274 174.889 -1.615 RESID 22 (H): CA 53.434 53.434 56.441 -3.007 RESID 22 (H): CB 29.460 29.460 29.561 -0.101 RESID 22 (H): H 8.162 8.162 7.805 0.357 RESID 23 (N): N 116.439 116.439 118.197 -1.758 RESID 23 (N): HA 4.785 4.785 4.808 -0.023 RESID 23 (N): C 177.104 177.104 174.943 2.161 RESID 23 (N): CA 53.024 53.024 53.166 -0.142 RESID 23 (N): CB 38.776 38.776 38.202 0.574 RESID 23 (N): H 7.730 7.730 7.835 -0.105 RESID 24 (L): N 123.226 123.226 121.545 1.681 RESID 24 (L): HA 4.346 4.346 3.753 0.593 RESID 24 (L): C 178.681 178.681 178.420 0.261 RESID 24 (L): CA 59.531 59.531 59.083 0.448 RESID 24 (L): CB 43.982 43.982 40.909 3.073 RESID 24 (L): H 7.939 7.939 7.584 0.355 RESID 25 (G): N 104.146 104.146 106.957 -2.811 RESID 25 (G): C 176.635 176.635 175.891 0.744 RESID 25 (G): CA 48.640 48.640 47.599 1.041 RESID 25 (G): H 9.209 9.209 8.430 0.779 RESID 26 (F): N 123.654 123.654 118.407 5.247 RESID 26 (F): HA 4.120 4.120 4.497 -0.377 RESID 26 (F): C 177.498 177.498 177.000 0.498 RESID 26 (F): CA 58.778 58.778 59.074 -0.296 RESID 26 (F): CB 37.269 37.269 38.380 -1.111 RESID 26 (F): H 7.089 7.089 7.261 -0.172 RESID 27 (M): N 117.508 117.508 119.640 -2.132 RESID 27 (M): HA 4.257 4.257 4.090 0.167 RESID 27 (M): C 179.977 179.977 178.465 1.512 RESID 27 (M): CA 59.839 59.839 57.588 2.251 RESID 27 (M): CB 33.377 33.377 31.428 1.949 RESID 27 (M): H 8.061 8.061 7.324 0.737 RESID 28 (V): N 119.068 119.068 118.698 0.370 RESID 28 (V): HA 3.622 3.622 3.776 -0.154 RESID 28 (V): C 177.818 177.818 177.474 0.344 RESID 28 (V): CA 65.970 65.970 65.766 0.204 RESID 28 (V): CB 32.063 32.063 31.240 0.823 RESID 28 (V): H 8.325 8.325 8.258 0.067 RESID 29 (A): N 123.327 123.327 121.538 1.789 RESID 29 (A): HA 4.028 4.028 4.048 -0.020 RESID 29 (A): C 178.831 178.831 179.232 -0.401 RESID 29 (A): CA 56.038 56.038 55.233 0.805 RESID 29 (A): CB 17.473 17.473 18.057 -0.584 RESID 29 (A): H 8.647 8.647 7.710 0.937 RESID 30 (D): N 118.148 118.148 118.852 -0.704 RESID 30 (D): HA 4.679 4.679 4.701 -0.022 RESID 30 (D): C 180.089 180.089 178.295 1.794 RESID 30 (D): CA 58.161 58.161 57.955 0.206 RESID 30 (D): CB 39.666 39.666 41.112 -1.446 RESID 30 (D): H 8.574 8.574 7.870 0.704 RESID 31 (V): N 123.410 123.410 116.583 6.827 RESID 31 (V): HA 3.795 3.795 4.000 -0.205 RESID 31 (V): C 180.070 180.070 177.980 2.090 RESID 31 (V): CA 66.724 66.724 65.499 1.225 RESID 31 (V): CB 31.584 31.584 31.362 0.222 RESID 31 (V): H 7.482 7.482 7.565 -0.083 RESID 32 (L): N 121.772 121.772 118.627 3.145 RESID 32 (L): HA 3.866 3.866 4.379 -0.513 RESID 32 (L): C 178.249 178.249 178.677 -0.428 RESID 32 (L): CA 58.367 58.367 57.677 0.690 RESID 32 (L): CB 42.269 42.269 40.260 2.009 RESID 32 (L): H 8.785 8.785 7.423 1.362 RESID 33 (A): N 122.901 122.901 122.094 0.807 RESID 33 (A): HA 3.610 3.610 4.093 -0.483 RESID 33 (A): C 179.808 179.808 179.676 0.132 RESID 33 (A): CA 55.832 55.832 55.021 0.811 RESID 33 (A): CB 18.569 18.569 17.957 0.612 RESID 33 (A): H 8.711 8.711 8.514 0.197 RESID 34 (G): N 105.309 105.309 105.774 -0.465 RESID 34 (G): C 176.184 176.184 175.947 0.237 RESID 34 (G): CA 46.790 46.790 46.654 0.136 RESID 34 (G): H 7.665 7.665 8.008 -0.343 RESID 35 (R): N 121.117 121.117 118.883 2.234 RESID 35 (R): HA 4.115 4.115 4.212 -0.097 RESID 35 (R): C 178.812 178.812 177.733 1.079 RESID 35 (R): CA 59.394 59.394 57.724 1.670 RESID 35 (R): CB 29.666 29.666 30.241 -0.575 RESID 35 (R): H 7.623 7.623 7.298 0.325 RESID 36 (I): N 120.413 120.413 118.450 1.963 RESID 36 (I): HA 3.722 3.722 3.984 -0.262 RESID 36 (I): C 177.142 177.142 176.288 0.854 RESID 36 (I): CA 64.600 64.600 60.779 3.821 RESID 36 (I): CB 38.776 38.776 38.476 0.300 RESID 36 (I): H 7.950 7.950 7.560 0.390 RESID 37 (G): N 107.419 107.419 109.248 -1.829 RESID 37 (G): C 174.307 174.307 173.990 0.317 RESID 37 (G): CA 45.420 45.420 44.917 0.503 RESID 37 (G): H 8.305 8.305 7.607 0.698 RESID 38 (S): N 113.320 113.320 116.618 -3.298 RESID 38 (S): HA 4.683 4.683 4.730 -0.047 RESID 38 (S): C 171.472 171.472 172.746 -1.274 RESID 38 (S): CA 56.654 56.654 57.632 -0.978 RESID 38 (S): CB 66.244 66.244 65.857 0.387 RESID 38 (S): H 7.101 7.101 7.809 -0.708 RESID 39 (A): N 123.838 123.838 126.596 -2.758 RESID 39 (A): HA 4.402 4.402 4.600 -0.198 RESID 39 (A): C 177.708 177.708 176.171 1.537 RESID 39 (A): CA 50.695 50.695 50.722 -0.027 RESID 39 (A): CB 20.624 20.624 21.286 -0.662 RESID 39 (A): H 8.032 8.032 8.359 -0.327 RESID 40 (F): N 118.117 118.117 120.115 -1.998 RESID 40 (F): HA 4.039 4.039 4.836 -0.797 RESID 40 (F): C 176.672 176.672 176.331 0.341 RESID 40 (F): CA 59.942 59.942 58.246 1.696 RESID 40 (F): CB 40.694 40.694 40.579 0.115 RESID 40 (F): H 8.066 8.066 8.662 -0.596 RESID 41 (K): N 120.915 120.915 124.244 -3.329 RESID 41 (K): HA 4.762 4.762 4.781 -0.019 RESID 41 (K): C 176.034 176.034 175.228 0.806 RESID 41 (K): CA 54.736 54.736 55.145 -0.409 RESID 41 (K): CB 36.310 36.310 34.357 1.953 RESID 41 (K): H 8.593 8.593 9.087 -0.494 RESID 42 (V): N 123.504 123.504 124.516 -1.012 RESID 42 (V): HA 3.832 3.832 4.935 -1.103 RESID 42 (V): C 175.377 175.377 176.047 -0.670 RESID 42 (V): CA 64.874 64.874 62.025 2.849 RESID 42 (V): CB 31.926 31.926 32.045 -0.120 RESID 42 (V): H 8.707 8.707 8.696 0.011 RESID 43 (H): N 132.195 132.195 129.656 2.539 RESID 43 (H): HA 4.525 4.525 4.792 -0.267 RESID 43 (H): C 175.104 175.104 173.863 1.241 RESID 43 (H): CA 56.106 56.106 53.756 2.350 RESID 43 (H): CB 31.721 31.721 29.632 2.089 RESID 43 (H): H 9.354 9.354 8.617 0.737 RESID 45 (K): HA 3.940 3.940 4.295 -0.355 RESID 45 (K): C 177.001 177.001 176.078 0.923 RESID 45 (K): CA 58.367 58.367 57.116 1.251 RESID 45 (K): CB 32.200 32.200 32.427 -0.227 RESID 46 (S): N 111.577 111.577 114.194 -2.617 RESID 46 (S): HA 4.414 4.414 4.813 -0.399 RESID 46 (S): C 174.926 174.926 175.271 -0.345 RESID 46 (S): CA 60.011 60.011 59.304 0.707 RESID 46 (S): CB 65.354 65.354 64.794 0.560 RESID 46 (S): H 7.746 7.746 8.688 -0.942 RESID 47 (G): N 112.402 112.402 109.347 3.055 RESID 47 (G): C 173.180 173.180 174.169 -0.989 RESID 47 (G): CA 45.215 45.215 44.341 0.874 RESID 47 (G): H 8.692 8.692 7.798 0.894 RESID 48 (A): N 120.322 120.322 124.127 -3.805 RESID 48 (A): HA 4.416 4.416 4.095 0.321 RESID 48 (A): C 175.621 175.621 177.287 -1.666 RESID 48 (A): CA 51.585 51.585 54.350 -2.765 RESID 48 (A): CB 19.802 19.802 19.064 0.738 RESID 48 (A): H 7.740 7.740 8.402 -0.662 RESID 49 (E): N 116.907 116.907 117.045 -0.138 RESID 49 (E): HA 4.926 4.926 5.312 -0.386 RESID 49 (E): C 176.184 176.184 174.986 1.198 RESID 49 (E): CA 55.558 55.558 54.947 0.611 RESID 49 (E): CB 31.858 31.858 32.460 -0.602 RESID 49 (E): H 8.262 8.262 7.653 0.609 RESID 50 (V): N 117.403 117.403 120.085 -2.682 RESID 50 (V): HA 5.840 5.840 5.430 0.410 RESID 50 (V): C 176.053 176.053 173.370 2.683 RESID 50 (V): CA 60.011 60.011 59.668 0.343 RESID 50 (V): CB 38.091 38.091 35.328 2.763 RESID 50 (V): H 9.223 9.223 9.206 0.017 RESID 51 (V): N 125.278 125.278 125.440 -0.162 RESID 51 (V): HA 4.151 4.151 4.511 -0.360 RESID 51 (V): C 173.706 173.706 174.001 -0.295 RESID 51 (V): CA 61.449 61.449 60.061 1.388 RESID 51 (V): CB 35.899 35.899 36.069 -0.170 RESID 51 (V): H 9.266 9.266 9.076 0.190 RESID 52 (T): N 115.674 115.674 121.801 -6.127 RESID 52 (T): HA 5.168 5.168 5.251 -0.083 RESID 52 (T): C 173.669 173.669 174.066 -0.397 RESID 52 (T): CA 58.709 58.709 59.991 -1.282 RESID 52 (T): CB 70.628 70.628 69.019 1.609 RESID 52 (T): H 8.243 8.243 8.496 -0.253 RESID 53 (G): N 108.122 108.122 111.031 -2.909 RESID 53 (G): C 170.721 170.721 172.213 -1.492 RESID 53 (G): CA 45.489 45.489 43.709 1.780 RESID 53 (G): H 7.908 7.908 8.259 -0.351 RESID 54 (R): N 120.750 120.750 121.388 -0.638 RESID 54 (R): HA 5.105 5.105 5.122 -0.017 RESID 54 (R): C 175.095 175.095 174.952 0.143 RESID 54 (R): CA 55.010 55.010 55.111 -0.102 RESID 54 (R): CB 32.474 32.474 30.596 1.877 RESID 54 (R): H 8.379 8.379 8.493 -0.114 RESID 55 (L): N 123.787 123.787 120.916 2.871 RESID 55 (L): HA 4.427 4.427 4.740 -0.313 RESID 55 (L): C 175.058 175.058 177.550 -2.492 RESID 55 (L): CA 53.572 53.572 53.529 0.043 RESID 55 (L): CB 45.968 45.968 42.449 3.519 RESID 55 (L): H 8.777 8.777 7.906 0.871 RESID 56 (A): N 127.548 127.548 125.333 2.215 RESID 56 (A): HA 3.930 3.930 3.934 -0.004 RESID 56 (A): C 177.855 177.855 177.640 0.215 RESID 56 (A): CA 53.092 53.092 53.807 -0.715 RESID 56 (A): CB 17.610 17.610 17.971 -0.361 RESID 56 (A): H 9.275 9.275 9.018 0.257 RESID 57 (G): N 103.215 103.215 105.925 -2.710 RESID 57 (G): C 174.157 174.157 174.577 -0.420 RESID 57 (G): CA 45.694 45.694 45.008 0.686 RESID 57 (G): H 8.507 8.507 8.393 0.114 RESID 58 (T): N 119.802 119.802 119.184 0.618 RESID 58 (T): HA 4.411 4.411 4.513 -0.102 RESID 58 (T): C 172.711 172.711 174.017 -1.306 RESID 58 (T): CA 62.134 62.134 62.077 0.057 RESID 58 (T): CB 71.313 71.313 69.738 1.575 RESID 58 (T): H 8.017 8.017 7.803 0.214 RESID 59 (S): N 122.901 122.901 121.398 1.503 RESID 59 (S): HA 4.492 4.492 4.759 -0.267 RESID 59 (S): C 173.537 173.537 174.065 -0.528 RESID 59 (S): CA 59.600 59.600 57.893 1.707 RESID 59 (S): CB 63.367 63.367 63.474 -0.107 RESID 59 (S): H 9.013 9.013 8.696 0.317 RESID 60 (V): N 119.354 119.354 123.292 -3.938 RESID 60 (V): HA 5.060 5.060 4.552 0.508 RESID 60 (V): C 174.926 174.926 173.710 1.216 RESID 60 (V): CA 59.326 59.326 59.684 -0.358 RESID 60 (V): CB 36.378 36.378 34.504 1.874 RESID 60 (V): H 8.836 8.836 9.106 -0.270 RESID 61 (V): N 124.480 124.480 120.312 4.168 RESID 61 (V): HA 4.165 4.165 4.385 -0.220 RESID 61 (V): C 173.218 173.218 174.961 -1.743 RESID 61 (V): CA 61.929 61.929 61.151 0.778 RESID 61 (V): CB 32.474 32.474 32.263 0.211 RESID 61 (V): H 8.507 8.507 8.752 -0.245 RESID 62 (L): N 129.499 129.499 129.791 -0.292 RESID 62 (L): HA 5.472 5.472 5.103 0.369 RESID 62 (L): C 175.095 175.095 175.475 -0.380 RESID 62 (L): CA 52.750 52.750 53.898 -1.148 RESID 62 (L): CB 44.872 44.872 41.920 2.952 RESID 62 (L): H 9.202 9.202 9.143 0.059 RESID 63 (A): N 126.661 126.661 128.336 -1.675 RESID 63 (A): HA 5.872 5.872 5.452 0.420 RESID 63 (A): C 175.583 175.583 176.059 -0.476 RESID 63 (A): CA 50.284 50.284 49.894 0.390 RESID 63 (A): CB 25.556 25.556 21.997 3.559 RESID 63 (A): H 9.567 9.567 9.241 0.326 RESID 64 (K): N 117.967 117.967 123.091 -5.124 RESID 64 (K): HA 5.000 5.000 5.363 -0.363 RESID 64 (K): C 174.057 174.057 174.317 -0.260 RESID 64 (K): CA 53.298 53.298 52.494 0.804 RESID 64 (K): CB 34.734 34.734 34.073 0.661 RESID 64 (K): H 8.422 8.422 8.847 -0.425 RESID 65 (P): HA 4.534 4.534 4.390 0.144 RESID 65 (P): C 174.946 174.946 176.487 -1.541 RESID 65 (P): CA 62.682 62.682 63.132 -0.450 RESID 65 (P): CB 32.748 32.748 32.861 -0.113 RESID 66 (R): N 121.057 121.057 121.875 -0.818 RESID 66 (R): HA 4.517 4.517 4.223 0.294 RESID 66 (R): C 175.264 175.264 175.587 -0.323 RESID 66 (R): CA 54.942 54.942 56.377 -1.435 RESID 66 (R): CB 31.241 31.241 30.390 0.851 RESID 66 (R): H 9.377 9.377 8.574 0.803 RESID 67 (C): N 115.093 115.093 116.513 -1.420 RESID 67 (C): HA 4.706 4.706 4.486 0.220 RESID 67 (C): C 172.092 172.092 174.148 -2.056 RESID 67 (C): CA 54.325 54.325 57.591 -3.266 RESID 67 (C): CB 30.899 30.899 30.605 0.294 RESID 67 (C): H 7.303 7.303 7.396 -0.093 RESID 68 (Y): N 115.888 115.888 118.955 -3.067 RESID 68 (Y): HA 4.420 4.420 4.501 -0.081 RESID 68 (Y): C 178.080 178.080 178.306 -0.226 RESID 68 (Y): CA 59.874 59.874 59.312 0.562 RESID 68 (Y): CB 38.365 38.365 39.039 -0.674 RESID 68 (Y): H 8.201 8.201 8.304 -0.103 RESID 69 (M): N 119.802 119.802 119.308 0.494 RESID 69 (M): HA 4.137 4.137 4.101 0.036 RESID 69 (M): C 175.076 175.076 177.401 -2.325 RESID 69 (M): CA 58.641 58.641 59.173 -0.532 RESID 69 (M): CB 33.090 33.090 32.214 0.876 RESID 69 (M): H 8.367 8.367 8.880 -0.513 RESID 70 (N): HA 4.295 4.295 4.627 -0.332 RESID 70 (N): C 175.274 175.274 177.372 -2.098 RESID 70 (N): CA 55.284 55.284 56.749 -1.465 RESID 70 (N): CB 37.474 37.474 38.008 -0.534 RESID 71 (E): N 117.111 117.111 117.745 -0.634 RESID 71 (E): HA 4.754 4.754 4.439 0.315 RESID 71 (E): C 176.823 176.823 177.803 -0.980 RESID 71 (E): CA 55.421 55.421 56.670 -1.249 RESID 71 (E): CB 31.036 31.036 29.462 1.574 RESID 71 (E): H 8.007 8.007 8.399 -0.392 RESID 72 (S): N 115.827 115.827 117.610 -1.783 RESID 72 (S): HA 4.726 4.726 4.215 0.511 RESID 72 (S): C 177.029 177.029 176.738 0.291 RESID 72 (S): CA 63.778 63.778 61.692 2.086 RESID 72 (S): CB 63.890 63.890 63.011 0.879 RESID 72 (S): H 7.703 7.703 7.755 -0.052 RESID 73 (G): N 109.887 109.887 108.575 1.312 RESID 73 (G): C 173.988 173.988 175.691 -1.703 RESID 73 (G): CA 48.434 48.434 46.626 1.808 RESID 73 (G): H 9.527 9.527 7.938 1.589 RESID 74 (R): N 119.068 119.068 117.982 1.086 RESID 74 (R): HA 4.179 4.179 4.351 -0.172 RESID 74 (R): C 176.973 176.973 177.232 -0.259 RESID 74 (R): CA 58.024 58.024 56.997 1.027 RESID 74 (R): CB 29.666 29.666 29.646 0.020 RESID 74 (R): H 8.207 8.207 7.538 0.669 RESID 75 (Q): N 113.474 113.474 117.969 -4.495 RESID 75 (Q): HA 4.623 4.623 4.298 0.325 RESID 75 (Q): C 175.840 175.840 177.864 -2.024 RESID 75 (Q): CA 57.613 57.613 57.720 -0.107 RESID 75 (Q): CB 29.597 29.597 29.461 0.136 RESID 75 (Q): H 7.260 7.260 7.646 -0.386 RESID 76 (V): HA 3.430 3.430 3.623 -0.193 RESID 76 (V): C 176.463 176.463 177.979 -1.516 RESID 76 (V): CA 66.998 66.998 66.337 0.661 RESID 76 (V): CB 32.474 32.474 31.358 1.116 RESID 77 (G): N 104.918 104.918 107.919 -3.001 RESID 77 (G): C 175.472 175.472 173.105 2.367 RESID 77 (G): CA 48.229 48.229 48.297 -0.069 RESID 77 (G): H 8.541 8.541 7.869 0.672 RESID 78 (P): HA 4.217 4.217 4.038 0.179 RESID 78 (P): C 179.208 179.208 177.751 1.457 RESID 78 (P): CA 65.148 65.148 65.022 0.126 RESID 78 (P): CB 32.268 32.268 31.288 0.980 RESID 79 (L): N 119.649 119.649 118.788 0.861 RESID 79 (L): HA 3.954 3.954 4.386 -0.432 RESID 79 (L): C 177.367 177.367 178.551 -1.184 RESID 79 (L): CA 58.504 58.504 57.617 0.887 RESID 79 (L): CB 42.886 42.886 41.262 1.624 RESID 79 (L): H 7.466 7.466 7.450 0.016 RESID 80 (A): N 120.470 120.470 120.490 -0.020 RESID 80 (A): HA 3.888 3.888 3.900 -0.012 RESID 80 (A): C 179.939 179.939 179.070 0.869 RESID 80 (A): CA 55.490 55.490 55.512 -0.022 RESID 80 (A): CB 17.610 17.610 18.316 -0.706 RESID 80 (A): H 8.279 8.279 8.297 -0.018 RESID 81 (K): N 116.408 116.408 118.012 -1.604 RESID 81 (K): HA 4.094 4.094 4.032 0.062 RESID 81 (K): C 179.920 179.920 179.201 0.719 RESID 81 (K): CA 58.915 58.915 58.902 0.013 RESID 81 (K): CB 32.337 32.337 31.878 0.459 RESID 81 (K): H 7.798 7.798 7.464 0.334 RESID 82 (F): N 121.199 121.199 118.418 2.781 RESID 82 (F): HA 4.035 4.035 4.260 -0.225 RESID 82 (F): C 177.254 177.254 177.345 -0.091 RESID 82 (F): CA 61.449 61.449 60.655 0.794 RESID 82 (F): CB 38.913 38.913 38.548 0.365 RESID 82 (F): H 8.489 8.489 7.230 1.259 RESID 83 (Y): N 114.176 114.176 113.620 0.556 RESID 83 (Y): HA 4.404 4.404 4.622 -0.218 RESID 83 (Y): C 173.368 173.368 175.099 -1.731 RESID 83 (Y): CA 59.600 59.600 58.084 1.516 RESID 83 (Y): CB 39.050 39.050 38.578 0.472 RESID 83 (Y): H 7.634 7.634 7.796 -0.162 RESID 84 (S): N 114.910 114.910 115.345 -0.435 RESID 84 (S): HA 4.020 4.020 4.222 -0.202 RESID 84 (S): C 173.518 173.518 174.189 -0.671 RESID 84 (S): CA 58.367 58.367 59.328 -0.961 RESID 84 (S): CB 61.244 61.244 61.973 -0.729 RESID 84 (S): H 7.674 7.674 7.597 0.077 RESID 85 (V): N 120.291 120.291 117.866 2.425 RESID 85 (V): HA 3.957 3.957 4.565 -0.608 RESID 85 (V): C 174.171 174.171 173.519 0.652 RESID 85 (V): CA 59.326 59.326 58.162 1.164 RESID 85 (V): CB 33.296 33.296 32.717 0.579 RESID 85 (V): H 8.456 8.456 8.012 0.444 RESID 89 (Q): HA 4.356 4.356 4.361 -0.005 RESID 89 (Q): C 179.299 179.299 175.088 4.211 RESID 89 (Q): CA 55.832 55.832 54.862 0.970 RESID 89 (Q): CB 29.255 29.255 27.005 2.250 RESID 90 (I): N 119.343 119.343 118.113 1.230 RESID 90 (I): HA 4.062 4.062 4.598 -0.536 RESID 90 (I): C 175.020 175.020 174.494 0.526 RESID 90 (I): CA 60.627 60.627 59.139 1.488 RESID 90 (I): CB 38.365 38.365 41.035 -2.670 RESID 90 (I): H 7.728 7.728 7.739 -0.011 RESID 91 (V): N 127.979 127.979 117.602 10.377 RESID 91 (V): HA 4.454 4.454 5.003 -0.549 RESID 91 (V): C 174.119 174.119 174.969 -0.850 RESID 91 (V): CA 60.490 60.490 59.779 0.711 RESID 91 (V): CB 34.597 34.597 33.330 1.267 RESID 91 (V): H 9.358 9.358 7.845 1.513 RESID 92 (V): N 127.153 127.153 126.028 1.125 RESID 92 (V): HA 4.155 4.155 5.165 -1.010 RESID 92 (V): C 174.326 174.326 175.491 -1.165 RESID 92 (V): CA 61.107 61.107 60.169 0.938 RESID 92 (V): CB 33.570 33.570 34.305 -0.735 RESID 92 (V): H 9.268 9.268 8.326 0.942 RESID 93 (I): N 128.894 128.894 128.523 0.371 RESID 93 (I): HA 5.000 5.000 4.595 0.405 RESID 93 (I): C 174.945 174.945 173.727 1.218 RESID 93 (I): CA 60.970 60.970 60.361 0.609 RESID 93 (I): CB 39.461 39.461 38.733 0.727 RESID 93 (I): H 9.198 9.198 8.462 0.736 RESID 94 (H): N 121.624 121.624 127.292 -5.668 RESID 94 (H): HA 5.424 5.424 4.911 0.513 RESID 94 (H): C 171.510 171.510 172.427 -0.917 RESID 94 (H): CA 54.188 54.188 54.908 -0.721 RESID 94 (H): CB 32.748 32.748 33.478 -0.730 RESID 94 (H): H 8.762 8.762 9.102 -0.340 RESID 95 (D): N 115.353 115.353 123.742 -8.389 RESID 95 (D): HA 5.104 5.104 4.805 0.299 RESID 95 (D): C 177.555 177.555 174.616 2.939 RESID 95 (D): CA 52.818 52.818 53.273 -0.455 RESID 95 (D): CB 42.064 42.064 41.571 0.493 RESID 95 (D): H 10.045 10.045 8.044 2.001 RESID 96 (E): N 125.562 125.562 118.461 7.101 RESID 96 (E): HA 5.234 5.234 4.596 0.638 RESID 96 (E): C 175.245 175.245 176.397 -1.152 RESID 96 (E): CA 54.599 54.599 54.737 -0.138 RESID 96 (E): CB 34.255 34.255 34.392 -0.137 RESID 96 (E): H 9.100 9.100 8.700 0.400 RESID 97 (L): N 130.882 130.882 117.974 12.908 RESID 97 (L): HA 4.508 4.508 4.805 -0.297 RESID 97 (L): C 177.911 177.911 177.288 0.623 RESID 97 (L): CA 56.928 56.928 55.421 1.507 RESID 97 (L): CB 43.639 43.639 41.695 1.944 RESID 97 (L): H 8.774 8.774 8.639 0.135 RESID 98 (D): N 114.282 114.282 118.503 -4.221 RESID 98 (D): HA 4.465 4.465 4.372 0.093 RESID 98 (D): C 175.339 175.339 176.107 -0.768 RESID 98 (D): CA 55.969 55.969 56.378 -0.409 RESID 98 (D): CB 40.625 40.625 41.241 -0.616 RESID 98 (D): H 8.729 8.729 8.183 0.546 RESID 99 (I): N 116.163 116.163 111.123 5.040 RESID 99 (I): HA 3.886 3.886 4.501 -0.615 RESID 99 (I): C 174.044 174.044 173.659 0.385 RESID 99 (I): CA 59.394 59.394 59.504 -0.110 RESID 99 (I): CB 40.968 40.968 40.823 0.145 RESID 99 (I): H 7.149 7.149 7.278 -0.129 RESID 100 (D): N 122.370 122.370 120.160 2.210 RESID 100 (D): HA 4.301 4.301 4.730 -0.429 RESID 100 (D): C 175.321 175.321 175.700 -0.379 RESID 100 (D): CA 55.216 55.216 54.301 0.915 RESID 100 (D): CB 41.584 41.584 41.648 -0.063 RESID 100 (D): H 8.109 8.109 8.312 -0.203 RESID 101 (F): N 119.674 119.674 120.208 -0.534 RESID 101 (F): HA 4.033 4.033 4.842 -0.809 RESID 101 (F): C 176.654 176.654 176.572 0.082 RESID 101 (F): CA 59.463 59.463 59.211 0.252 RESID 101 (F): CB 39.324 39.324 39.674 -0.350 RESID 101 (F): H 8.598 8.598 8.573 0.025 RESID 102 (G): N 116.800 116.800 114.488 2.312 RESID 102 (G): C 172.749 172.749 173.134 -0.385 RESID 102 (G): CA 45.215 45.215 45.081 0.134 RESID 102 (G): H 8.550 8.550 8.116 0.434 RESID 103 (R): N 118.304 118.304 120.930 -2.626 RESID 103 (R): HA 4.538 4.538 4.774 -0.236 RESID 103 (R): C 175.114 175.114 174.143 0.971 RESID 103 (R): CA 54.736 54.736 53.903 0.833 RESID 103 (R): CB 31.310 31.310 32.802 -1.492 RESID 103 (R): H 7.730 7.730 7.452 0.278 RESID 104 (I): N 122.440 122.440 115.455 6.985 RESID 104 (I): HA 4.971 4.971 4.785 0.186 RESID 104 (I): C 175.884 175.884 174.805 1.079 RESID 104 (I): CA 59.805 59.805 59.375 0.430 RESID 104 (I): CB 40.968 40.968 41.760 -0.792 RESID 104 (I): H 8.687 8.687 8.160 0.527 RESID 105 (R): N 124.391 124.391 121.442 2.949 RESID 105 (R): HA 4.902 4.902 4.749 0.153 RESID 105 (R): C 174.157 174.157 174.629 -0.472 RESID 105 (R): CA 51.914 51.914 54.671 -2.757 RESID 105 (R): CB 34.597 34.597 33.925 0.673 RESID 105 (R): H 9.025 9.025 8.779 0.246 RESID 106 (L): N 123.612 123.612 123.370 0.242 RESID 106 (L): HA 5.531 5.531 5.236 0.295 RESID 106 (L): C 178.303 178.303 175.852 2.451 RESID 106 (L): CA 53.161 53.161 53.849 -0.688 RESID 106 (L): CB 45.420 45.420 41.852 3.568 RESID 106 (L): H 11.263 11.263 8.685 2.578 RESID 107 (K): HA 4.076 4.076 4.628 -0.552 RESID 107 (K): C 175.241 175.241 174.457 0.784 RESID 107 (K): CA 56.419 56.419 54.355 2.064 RESID 107 (K): CB 38.913 38.913 36.085 2.828 RESID 108 (L): N 125.733 125.733 120.016 5.717 RESID 108 (L): HA 4.663 4.663 5.406 -0.743 RESID 108 (L): C 176.152 176.152 177.050 -0.898 RESID 108 (L): CA 54.325 54.325 53.926 0.399 RESID 108 (L): CB 42.374 42.374 41.835 0.539 RESID 108 (L): H 8.488 8.488 8.533 -0.045 RESID 109 (G): N 113.088 113.088 111.271 1.817 RESID 109 (G): C 171.829 171.829 172.910 -1.081 RESID 109 (G): CA 44.461 44.461 45.643 -1.182 RESID 109 (G): H 7.427 7.427 7.920 -0.493 RESID 110 (G): N 102.747 102.747 106.333 -3.586 RESID 110 (G): C 174.538 174.538 173.701 0.837 RESID 110 (G): CA 44.050 44.050 45.636 -1.587 RESID 110 (G): H 7.685 7.685 8.462 -0.777 RESID 111 (G): N 117.376 117.376 111.002 6.374 RESID 111 (G): C 172.020 172.020 173.440 -1.420 RESID 111 (G): CA 43.845 43.845 45.349 -1.504 RESID 111 (G): H 8.252 8.252 8.238 0.014 RESID 112 (E): HA 4.194 4.194 4.402 -0.208 RESID 112 (E): C 177.997 177.997 175.657 2.340 RESID 112 (E): CA 57.202 57.202 56.493 0.709 RESID 112 (E): CB 29.489 29.489 31.120 -1.631 RESID 113 (G): N 110.029 110.029 106.430 3.599 RESID 113 (G): C 175.583 175.583 175.289 0.294 RESID 113 (G): CA 46.996 46.996 45.024 1.972 RESID 113 (G): H 8.638 8.638 8.877 -0.239 RESID 114 (G): N 107.830 107.830 110.373 -2.543 RESID 114 (G): C 173.838 173.838 174.825 -0.987 RESID 114 (G): CA 45.352 45.352 44.773 0.579 RESID 114 (G): H 8.579 8.579 8.961 -0.382 RESID 115 (H): N 122.890 122.890 123.763 -0.873 RESID 115 (H): HA 4.703 4.703 4.186 0.517 RESID 115 (H): C 176.520 176.520 176.988 -0.468 RESID 115 (H): CA 57.956 57.956 61.163 -3.207 RESID 115 (H): CB 32.405 32.405 30.105 2.300 RESID 115 (H): H 7.830 7.830 8.248 -0.418 RESID 116 (N): HA 4.296 4.296 4.524 -0.228 RESID 116 (N): C 178.246 178.246 177.515 0.731 RESID 116 (N): CA 56.380 56.380 56.267 0.113 RESID 116 (N): CB 36.721 36.721 38.063 -1.342 RESID 117 (G): N 113.570 113.570 108.019 5.551 RESID 117 (G): C 175.114 175.114 176.453 -1.339 RESID 117 (G): CA 47.407 47.407 46.757 0.650 RESID 117 (G): H 9.245 9.245 8.557 0.688 RESID 118 (L): N 123.746 123.746 122.520 1.226 RESID 118 (L): HA 3.836 3.836 3.951 -0.115 RESID 118 (L): C 179.150 179.150 178.520 0.630 RESID 118 (L): CA 58.093 58.093 57.402 0.691 RESID 118 (L): CB 42.338 42.338 41.801 0.537 RESID 118 (L): H 8.133 8.133 7.669 0.464 RESID 119 (R): N 117.495 117.495 120.022 -2.527 RESID 119 (R): HA 4.061 4.061 4.015 0.046 RESID 119 (R): C 178.400 178.400 178.337 0.063 RESID 119 (R): CA 59.737 59.737 58.541 1.196 RESID 119 (R): CB 30.488 30.488 29.636 0.852 RESID 119 (R): H 8.234 8.234 8.728 -0.494 RESID 120 (S): N 112.769 112.769 114.525 -1.756 RESID 120 (S): HA 4.218 4.218 4.127 0.091 RESID 120 (S): C 178.568 178.568 176.466 2.102 RESID 120 (S): CA 60.901 60.901 62.259 -1.358 RESID 120 (S): CB 63.367 63.367 62.871 0.496 RESID 120 (S): H 7.283 7.283 8.430 -1.147 RESID 121 (V): N 120.291 120.291 120.289 0.002 RESID 121 (V): HA 3.259 3.259 3.764 -0.505 RESID 121 (V): C 176.485 176.485 177.348 -0.863 RESID 121 (V): CA 68.094 68.094 65.293 2.801 RESID 121 (V): CB 31.584 31.584 31.586 -0.002 RESID 121 (V): H 8.263 8.263 7.433 0.830 RESID 122 (A): N 120.702 120.702 123.449 -2.747 RESID 122 (A): HA 4.485 4.485 4.569 -0.084 RESID 122 (A): C 181.178 181.178 179.515 1.663 RESID 122 (A): CA 55.284 55.284 55.146 0.138 RESID 122 (A): CB 18.569 18.569 18.681 -0.112 RESID 122 (A): H 8.708 8.708 8.340 0.368 RESID 123 (S): N 113.198 113.198 113.235 -0.037 RESID 123 (S): HA 4.049 4.049 4.271 -0.222 RESID 123 (S): C 176.672 176.672 176.617 0.055 RESID 123 (S): CA 61.312 61.312 60.753 0.559 RESID 123 (S): CB 62.888 62.888 63.081 -0.193 RESID 123 (S): H 8.137 8.137 8.447 -0.310 RESID 124 (A): N 122.798 122.798 124.185 -1.387 RESID 124 (A): HA 4.136 4.136 4.185 -0.049 RESID 124 (A): C 180.052 180.052 179.230 0.822 RESID 124 (A): CA 54.668 54.668 54.493 0.175 RESID 124 (A): CB 19.870 19.870 18.616 1.254 RESID 124 (A): H 7.692 7.692 7.397 0.295 RESID 125 (L): N 114.359 114.359 117.066 -2.707 RESID 125 (L): HA 4.191 4.191 4.296 -0.105 RESID 125 (L): C 178.024 178.024 177.991 0.033 RESID 125 (L): CA 55.490 55.490 55.691 -0.200 RESID 125 (L): CB 42.954 42.954 42.399 0.555 RESID 125 (L): H 8.219 8.219 8.440 -0.221 RESID 126 (G): N 106.746 106.746 106.326 0.420 RESID 126 (G): C 173.124 173.124 174.129 -1.005 RESID 126 (G): CA 45.557 45.557 45.376 0.181 RESID 126 (G): H 7.910 7.910 7.995 -0.085 RESID 127 (T): N 112.372 112.372 111.455 0.917 RESID 127 (T): HA 4.586 4.586 4.491 0.095 RESID 127 (T): C 170.252 170.252 173.102 -2.850 RESID 127 (T): CA 59.463 59.463 60.144 -0.681 RESID 127 (T): CB 67.751 67.751 69.701 -1.950 RESID 127 (T): H 7.611 7.611 7.659 -0.048 RESID 128 (K): N 120.933 120.933 122.376 -1.443 RESID 128 (K): HA 4.314 4.314 3.807 0.507 RESID 128 (K): C 178.400 178.400 176.342 2.058 RESID 128 (K): CA 56.038 56.038 55.964 0.074 RESID 128 (K): CB 32.748 32.748 32.810 -0.062 RESID 128 (K): H 8.075 8.075 8.228 -0.153 RESID 129 (N): N 124.675 124.675 115.426 9.249 RESID 129 (N): HA 4.304 4.304 4.407 -0.103 RESID 129 (N): C 171.284 171.284 173.715 -2.431 RESID 129 (N): CA 54.120 54.120 53.644 0.476 RESID 129 (N): CB 37.063 37.063 38.258 -1.196 RESID 129 (N): H 8.736 8.736 7.903 0.833 RESID 131 (H): HA 5.091 5.091 4.803 0.288 RESID 131 (H): C 175.397 175.397 174.407 0.990 RESID 131 (H): CA 60.148 60.148 54.968 5.181 RESID 131 (H): CB 30.967 30.967 30.074 0.893 RESID 132 (R): N 119.440 119.440 125.046 -5.606 RESID 132 (R): HA 5.949 5.949 4.599 1.350 RESID 132 (R): C 174.945 174.945 174.731 0.214 RESID 132 (R): CA 55.558 55.558 55.302 0.256 RESID 132 (R): CB 32.679 32.679 32.679 0.000 RESID 132 (R): H 9.525 9.525 8.019 1.506 RESID 133 (V): N 124.107 124.107 121.739 2.368 RESID 133 (V): HA 4.107 4.107 4.118 -0.011 RESID 133 (V): C 172.805 172.805 174.707 -1.902 RESID 133 (V): CA 62.477 62.477 61.790 0.687 RESID 133 (V): CB 32.405 32.405 32.072 0.333 RESID 133 (V): H 8.669 8.669 8.721 -0.052 RESID 134 (R): N 123.782 123.782 128.136 -4.354 RESID 134 (R): HA 3.624 3.624 5.104 -1.480 RESID 134 (R): C 174.964 174.964 175.643 -0.679 RESID 134 (R): CA 53.914 53.914 54.764 -0.850 RESID 134 (R): CB 32.063 32.063 31.292 0.771 RESID 134 (R): H 8.822 8.822 9.018 -0.196 RESID 135 (I): N 122.618 122.618 126.481 -3.863 RESID 135 (I): HA 4.300 4.300 4.022 0.278 RESID 135 (I): C 175.809 175.809 175.275 0.534 RESID 135 (I): CA 60.627 60.627 60.354 0.273 RESID 135 (I): CB 38.433 38.433 38.121 0.312 RESID 135 (I): H 8.532 8.532 8.783 -0.251 RESID 136 (G): N 116.268 116.268 115.969 0.299 RESID 136 (G): C 175.302 175.302 174.610 0.692 RESID 136 (G): CA 48.434 48.434 45.476 2.958 RESID 136 (G): H 9.240 9.240 8.136 1.104 RESID 137 (V): N 111.669 111.669 121.520 -9.851 RESID 137 (V): HA 5.195 5.195 4.870 0.325 RESID 137 (V): C 176.691 176.691 175.769 0.922 RESID 137 (V): CA 60.216 60.216 59.901 0.314 RESID 137 (V): CB 33.844 33.844 32.224 1.620 RESID 137 (V): H 8.370 8.370 8.306 0.064 RESID 138 (G): N 111.577 111.577 109.169 2.408 RESID 138 (G): C 169.895 169.895 172.415 -2.520 RESID 138 (G): CA 45.489 45.489 44.521 0.968 RESID 138 (G): H 8.524 8.524 7.984 0.540 RESID 139 (R): N 112.983 112.983 119.395 -6.412 RESID 139 (R): HA 4.385 4.385 4.663 -0.278 RESID 139 (R): C 175.133 175.133 173.844 1.289 RESID 139 (R): CA 53.161 53.161 53.072 0.089 RESID 139 (R): CB 29.666 29.666 30.012 -0.346 RESID 139 (R): H 7.603 7.603 8.438 -0.835 RESID 141 (P): HA 4.633 4.633 4.337 0.296 RESID 141 (P): C 176.503 176.503 176.308 0.195 RESID 141 (P): CA 62.956 62.956 62.936 0.020 RESID 141 (P): CB 32.953 32.953 32.134 0.819 RESID 142 (G): N 107.144 107.144 110.719 -3.575 RESID 142 (G): C 175.076 175.076 173.275 1.801 RESID 142 (G): CA 44.530 44.530 45.411 -0.881 RESID 142 (G): H 8.228 8.228 7.791 0.437 RESID 143 (R): HA 4.265 4.265 4.533 -0.268 RESID 143 (R): C 175.848 175.848 176.237 -0.389 RESID 143 (R): CA 55.421 55.421 56.310 -0.889 RESID 143 (R): CB 29.118 29.118 30.706 -1.588 RESID 144 (K): N 121.850 121.850 120.627 1.223 RESID 144 (K): HA 4.059 4.059 4.444 -0.385 RESID 144 (K): C 175.152 175.152 175.284 -0.132 RESID 144 (K): CA 56.312 56.312 55.182 1.130 RESID 144 (K): CB 32.611 32.611 33.326 -0.715 RESID 144 (K): H 7.542 7.542 7.824 -0.282 RESID 145 (D): N 126.413 126.413 122.009 4.404 RESID 145 (D): HA 4.703 4.703 4.748 -0.045 RESID 145 (D): C 176.208 176.208 176.345 -0.137 RESID 145 (D): CA 52.339 52.339 52.759 -0.420 RESID 145 (D): CB 42.406 42.406 42.080 0.326 RESID 145 (D): H 8.507 8.507 8.531 -0.024 RESID 146 (P): HA 4.673 4.673 4.609 0.064 RESID 146 (P): C 177.555 177.555 177.748 -0.193 RESID 146 (P): CA 65.628 65.628 65.125 0.503 RESID 146 (P): CB 32.542 32.542 31.836 0.706 RESID 147 (A): N 119.068 119.068 120.640 -1.572 RESID 147 (A): HA 3.996 3.996 4.048 -0.052 RESID 147 (A): C 179.236 179.236 178.787 0.449 RESID 147 (A): CA 54.599 54.599 55.028 -0.429 RESID 147 (A): CB 18.363 18.363 18.359 0.004 RESID 147 (A): H 8.161 8.161 8.587 -0.426 RESID 148 (A): N 118.488 118.488 118.654 -0.166 RESID 148 (A): HA 4.167 4.167 4.187 -0.020 RESID 148 (A): C 180.397 180.397 179.394 1.003 RESID 148 (A): CA 54.188 54.188 53.863 0.325 RESID 148 (A): CB 18.774 18.774 18.835 -0.061 RESID 148 (A): H 7.210 7.210 7.694 -0.484 RESID 149 (F): N 118.247 118.247 117.643 0.604 RESID 149 (F): HA 4.138 4.138 4.464 -0.326 RESID 149 (F): C 178.080 178.080 177.753 0.327 RESID 149 (F): CA 60.353 60.353 60.028 0.325 RESID 149 (F): CB 40.831 40.831 39.474 1.357 RESID 149 (F): H 8.099 8.099 7.288 0.811 RESID 150 (V): N 107.786 107.786 119.726 -11.940 RESID 150 (V): HA 3.837 3.837 3.917 -0.080 RESID 150 (V): C 174.757 174.757 175.856 -1.099 RESID 150 (V): CA 63.847 63.847 64.016 -0.169 RESID 150 (V): CB 30.762 30.762 31.671 -0.909 RESID 150 (V): H 7.587 7.587 8.378 -0.791 RESID 151 (L): N 118.783 118.783 115.731 3.052 RESID 151 (L): HA 4.475 4.475 4.248 0.227 RESID 151 (L): C 174.926 174.926 175.359 -0.433 RESID 151 (L): CA 53.709 53.709 54.977 -1.268 RESID 151 (L): CB 41.036 41.036 41.949 -0.913 RESID 151 (L): H 6.914 6.914 7.460 -0.546 RESID 152 (E): N 118.356 118.356 115.407 2.949 RESID 152 (E): HA 4.325 4.325 4.436 -0.111 RESID 152 (E): C 175.752 175.752 174.573 1.179 RESID 152 (E): CA 54.599 54.599 55.942 -1.343 RESID 152 (E): CB 31.995 31.995 31.096 0.899 RESID 152 (E): H 6.823 6.823 7.495 -0.672 RESID 153 (N): N 116.805 116.805 122.129 -5.324 RESID 153 (N): HA 4.603 4.603 4.814 -0.211 RESID 153 (N): C 175.734 175.734 174.305 1.429 RESID 153 (N): CA 52.750 52.750 52.539 0.211 RESID 153 (N): CB 38.844 38.844 40.460 -1.616 RESID 153 (N): H 8.064 8.064 8.355 -0.291 RESID 154 (F): N 116.744 116.744 117.933 -1.189 RESID 154 (F): HA 4.325 4.325 4.765 -0.440 RESID 154 (F): C 177.142 177.142 174.397 2.745 RESID 154 (F): CA 60.148 60.148 56.388 3.760 RESID 154 (F): CB 38.776 38.776 38.342 0.434 RESID 154 (F): H 7.410 7.410 7.915 -0.505 RESID 155 (T): N 113.714 113.714 120.394 -6.680 RESID 155 (T): HA 4.691 4.691 4.333 0.358 RESID 155 (T): C 174.870 174.870 175.143 -0.273 RESID 155 (T): CA 61.648 61.648 61.905 -0.257 RESID 155 (T): CB 70.697 70.697 69.367 1.330 RESID 155 (T): H 9.356 9.356 7.740 1.616 RESID 156 (A): N 122.937 122.937 131.581 -8.644 RESID 156 (A): HA 4.339 4.339 4.050 0.289 RESID 156 (A): C 180.132 180.132 179.159 0.973 RESID 156 (A): CA 56.106 56.106 54.723 1.383 RESID 156 (A): CB 17.952 17.952 18.390 -0.438 RESID 156 (A): H 8.931 8.931 9.157 -0.226 RESID 157 (A): N 118.892 118.892 121.388 -2.496 RESID 157 (A): HA 4.167 4.167 4.092 0.075 RESID 157 (A): C 181.009 181.009 179.499 1.510 RESID 157 (A): CA 54.668 54.668 54.342 0.326 RESID 157 (A): CB 18.500 18.500 18.151 0.348 RESID 157 (A): H 8.248 8.248 8.285 -0.037 RESID 158 (E): N 118.304 118.304 116.220 2.084 RESID 158 (E): HA 3.778 3.778 3.398 0.380 RESID 158 (E): C 179.920 179.920 177.598 2.322 RESID 158 (E): CA 58.298 58.298 57.795 0.503 RESID 158 (E): CB 30.762 30.762 28.945 1.817 RESID 158 (E): H 7.486 7.486 7.765 -0.279 RESID 159 (R): N 118.363 118.363 117.896 0.467 RESID 159 (R): HA 3.703 3.703 4.168 -0.465 RESID 159 (R): C 177.793 177.793 178.152 -0.359 RESID 159 (R): CA 59.763 59.763 56.980 2.783 RESID 159 (R): CB 30.419 30.419 29.659 0.760 RESID 159 (R): H 9.117 9.117 7.508 1.609 RESID 160 (A): N 118.334 118.334 122.650 -4.316 RESID 160 (A): HA 4.182 4.182 4.162 0.020 RESID 160 (A): C 178.512 178.512 178.228 0.284 RESID 160 (A): CA 54.325 54.325 54.737 -0.412 RESID 160 (A): CB 18.774 18.774 18.480 0.294 RESID 160 (A): H 7.227 7.227 7.267 -0.040 RESID 161 (E): N 114.910 114.910 115.754 -0.844 RESID 161 (E): HA 4.543 4.543 4.666 -0.123 RESID 161 (E): C 177.085 177.085 177.294 -0.209 RESID 161 (E): CA 56.243 56.243 55.559 0.683 RESID 161 (E): CB 31.926 31.926 29.653 2.273 RESID 161 (E): H 7.705 7.705 8.001 -0.296 RESID 162 (V): N 120.126 120.126 122.040 -1.914 RESID 162 (V): HA 4.153 4.153 4.050 0.103 RESID 162 (V): C 173.208 173.208 175.759 -2.551 RESID 162 (V): CA 68.779 68.779 68.712 0.067 RESID 162 (V): CB 30.214 30.214 29.029 1.185 RESID 162 (V): H 7.509 7.509 7.374 0.135 RESID 163 (P): HA 4.158 4.158 4.295 -0.137 RESID 163 (P): C 179.146 179.146 178.934 0.212 RESID 163 (P): CA 66.724 66.724 66.335 0.389 RESID 163 (P): CB 30.762 30.762 31.003 -0.241 RESID 164 (T): N 113.503 113.503 115.850 -2.347 RESID 164 (T): HA 4.295 4.295 4.047 0.248 RESID 164 (T): C 175.696 175.696 176.985 -1.289 RESID 164 (T): CA 66.244 66.244 66.766 -0.522 RESID 164 (T): CB 68.710 68.710 68.522 0.188 RESID 164 (T): H 7.260 7.260 7.889 -0.629 RESID 165 (I): N 124.266 124.266 121.944 2.322 RESID 165 (I): HA 3.725 3.725 3.763 -0.038 RESID 165 (I): C 177.949 177.949 177.561 0.388 RESID 165 (I): CA 65.148 65.148 64.494 0.654 RESID 165 (I): CB 38.433 38.433 37.229 1.204 RESID 165 (I): H 7.781 7.781 8.038 -0.257 RESID 166 (V): N 117.723 117.723 120.700 -2.977 RESID 166 (V): HA 3.511 3.511 3.550 -0.039 RESID 166 (V): C 178.062 178.062 178.479 -0.417 RESID 166 (V): CA 66.792 66.792 67.089 -0.297 RESID 166 (V): CB 31.378 31.378 30.587 0.791 RESID 166 (V): H 8.605 8.605 7.961 0.644 RESID 167 (E): N 119.572 119.572 118.649 0.923 RESID 167 (E): HA 3.843 3.843 3.964 -0.121 RESID 167 (E): C 179.000 179.000 179.568 -0.568 RESID 167 (E): CA 59.805 59.805 59.490 0.315 RESID 167 (E): CB 29.186 29.186 29.006 0.180 RESID 167 (E): H 7.408 7.408 7.812 -0.404 RESID 168 (Q): N 118.334 118.334 118.738 -0.404 RESID 168 (Q): HA 3.967 3.967 4.090 -0.123 RESID 168 (Q): C 179.038 179.038 178.443 0.595 RESID 168 (Q): CA 59.463 59.463 58.360 1.103 RESID 168 (Q): CB 28.912 28.912 28.428 0.484 RESID 168 (Q): H 8.298 8.298 7.731 0.567 RESID 169 (A): N 123.008 123.008 122.134 0.874 RESID 169 (A): HA 4.062 4.062 4.014 0.048 RESID 169 (A): C 180.408 180.408 179.665 0.743 RESID 169 (A): CA 55.216 55.216 55.045 0.171 RESID 169 (A): CB 19.185 19.185 18.152 1.032 RESID 169 (A): H 9.106 9.106 8.629 0.477 RESID 170 (A): N 125.275 125.275 120.710 4.565 RESID 170 (A): HA 3.930 3.930 4.098 -0.168 RESID 170 (A): C 178.831 178.831 179.242 -0.411 RESID 170 (A): CA 55.969 55.969 54.724 1.245 RESID 170 (A): CB 17.130 17.130 18.687 -1.557 RESID 170 (A): H 8.364 8.364 8.194 0.170 RESID 171 (D): N 120.702 120.702 119.112 1.590 RESID 171 (D): HA 4.253 4.253 4.426 -0.173 RESID 171 (D): C 179.507 179.507 177.902 1.605 RESID 171 (D): CA 57.887 57.887 56.884 1.003 RESID 171 (D): CB 39.735 39.735 41.085 -1.350 RESID 171 (D): H 8.656 8.656 7.698 0.958 RESID 172 (A): N 122.759 122.759 121.830 0.929 RESID 172 (A): HA 3.940 3.940 4.001 -0.061 RESID 172 (A): C 178.137 178.137 179.576 -1.439 RESID 172 (A): CA 55.010 55.010 55.589 -0.579 RESID 172 (A): CB 19.870 19.870 18.622 1.248 RESID 172 (A): H 9.380 9.380 8.477 0.903 RESID 173 (T): N 115.154 115.154 112.022 3.132 RESID 173 (T): HA 4.430 4.430 3.926 0.504 RESID 173 (T): C 175.940 175.940 176.619 -0.679 RESID 173 (T): CA 68.162 68.162 66.535 1.627 RESID 173 (T): CB 68.162 68.162 68.457 -0.295 RESID 173 (T): H 7.811 7.811 7.982 -0.171 RESID 174 (E): N 118.915 118.915 122.534 -3.619 RESID 174 (E): HA 3.644 3.644 4.068 -0.424 RESID 174 (E): C 178.475 178.475 178.316 0.159 RESID 174 (E): CA 61.381 61.381 58.941 2.440 RESID 174 (E): CB 30.214 30.214 29.609 0.605 RESID 174 (E): H 7.832 7.832 7.521 0.311 RESID 175 (L): N 119.457 119.457 121.542 -2.085 RESID 175 (L): HA 3.949 3.949 4.105 -0.156 RESID 175 (L): C 178.268 178.268 178.533 -0.265 RESID 175 (L): CA 58.230 58.230 57.511 0.719 RESID 175 (L): CB 42.475 42.475 41.767 0.708 RESID 175 (L): H 8.144 8.144 8.181 -0.037 RESID 176 (L): N 120.413 120.413 120.492 -0.079 RESID 176 (L): HA 3.591 3.591 4.421 -0.830 RESID 176 (L): C 177.799 177.799 178.349 -0.550 RESID 176 (L): CA 58.093 58.093 57.991 0.102 RESID 176 (L): CB 41.721 41.721 41.786 -0.065 RESID 176 (L): H 7.970 7.970 8.046 -0.076 RESID 177 (I): N 115.277 115.277 116.013 -0.736 RESID 177 (I): HA 3.927 3.927 3.814 0.113 RESID 177 (I): C 177.123 177.123 177.515 -0.392 RESID 177 (I): CA 65.148 65.148 61.789 3.359 RESID 177 (I): CB 38.433 38.433 36.963 1.470 RESID 177 (I): H 7.576 7.576 7.383 0.193 RESID 178 (A): N 118.887 118.887 121.855 -2.968 RESID 178 (A): HA 5.021 5.021 4.010 1.012 RESID 178 (A): C 179.901 179.901 178.872 1.029 RESID 178 (A): CA 54.668 54.668 54.309 0.359 RESID 178 (A): CB 20.624 20.624 19.267 1.357 RESID 178 (A): H 8.237 8.237 7.837 0.400 RESID 179 (Q): N 112.225 112.225 114.339 -2.114 RESID 179 (Q): HA 4.440 4.440 4.504 -0.064 RESID 179 (Q): C 177.254 177.254 176.466 0.788 RESID 179 (Q): CA 55.627 55.627 55.659 -0.032 RESID 179 (Q): CB 30.762 30.762 32.210 -1.448 RESID 179 (Q): H 8.646 8.646 8.498 0.148 RESID 180 (G): N 109.528 109.528 106.003 3.525 RESID 180 (G): C 173.095 173.095 173.804 -0.709 RESID 180 (G): CA 43.845 43.845 45.368 -1.523 RESID 180 (G): H 7.811 7.811 7.498 0.313 RESID 181 (L): HA 3.712 3.712 4.461 -0.749 RESID 181 (L): C 177.257 177.257 177.524 -0.267 RESID 181 (L): CA 59.463 59.463 57.098 2.365 RESID 181 (L): CB 42.612 42.612 42.084 0.528 RESID 182 (E): N 116.836 116.836 120.803 -3.967 RESID 182 (E): HA 4.227 4.227 4.141 0.086 RESID 182 (E): C 176.406 176.406 176.457 -0.051 RESID 182 (E): CA 61.723 61.723 60.952 0.771 RESID 182 (E): CB 26.720 26.720 26.785 -0.065 RESID 182 (E): H 8.909 8.909 8.912 -0.003 RESID 183 (P): HA 4.237 4.237 4.235 0.002 RESID 183 (P): C 179.992 179.992 178.041 1.951 RESID 183 (P): CA 65.217 65.217 65.897 -0.680 RESID 183 (P): CB 31.173 31.173 31.139 0.035 RESID 184 (A): N 118.151 118.151 120.781 -2.630 RESID 184 (A): HA 3.835 3.835 4.082 -0.247 RESID 184 (A): C 179.526 179.526 179.309 0.217 RESID 184 (A): CA 55.490 55.490 54.997 0.493 RESID 184 (A): CB 18.158 18.158 18.535 -0.377 RESID 184 (A): H 7.350 7.350 7.600 -0.250 RESID 185 (Q): N 118.148 118.148 116.298 1.850 RESID 185 (Q): HA 3.006 3.006 4.044 -1.038 RESID 185 (Q): C 177.555 177.555 178.568 -1.013 RESID 185 (Q): CA 58.983 58.983 58.324 0.659 RESID 185 (Q): CB 28.775 28.775 28.514 0.261 RESID 185 (Q): H 8.848 8.848 8.627 0.221 RESID 186 (N): N 115.032 115.032 118.911 -3.879 RESID 186 (N): HA 4.161 4.161 4.636 -0.475 RESID 186 (N): C 177.160 177.160 177.460 -0.300 RESID 186 (N): CA 56.038 56.038 56.038 0.000 RESID 186 (N): CB 38.228 38.228 38.422 -0.195 RESID 186 (N): H 7.537 7.537 8.507 -0.970 RESID 187 (T): N 114.421 114.421 117.495 -3.074 RESID 187 (T): HA 3.864 3.864 4.199 -0.335 RESID 187 (T): C 174.739 174.739 176.509 -1.770 RESID 187 (T): CA 65.422 65.422 66.902 -1.480 RESID 187 (T): CB 69.532 69.532 69.138 0.394 RESID 187 (T): H 7.120 7.120 7.642 -0.522 RESID 188 (V): N 119.580 119.580 116.741 2.839 RESID 188 (V): HA 4.385 4.385 4.011 0.374 RESID 188 (V): C 178.043 178.043 176.633 1.410 RESID 188 (V): CA 64.326 64.326 64.905 -0.579 RESID 188 (V): CB 31.858 31.858 31.300 0.558 RESID 188 (V): H 8.333 8.333 7.703 0.630 RESID 189 (H): N 115.949 115.949 118.610 -2.661 RESID 189 (H): HA 4.670 4.670 4.556 0.114 RESID 189 (H): C 175.114 175.114 175.344 -0.230 RESID 189 (H): CA 56.312 56.312 56.836 -0.524 RESID 189 (H): CB 27.474 27.474 30.166 -2.692 RESID 189 (H): H 8.674 8.674 7.659 1.015 RESID 190 (A): N 120.346 120.346 120.984 -0.638 RESID 190 (A): HA 4.584 4.584 4.119 0.465 RESID 190 (A): C 177.906 177.906 176.612 1.294 RESID 190 (A): CA 51.791 51.791 53.051 -1.260 RESID 190 (A): CB 19.665 19.665 19.888 -0.223 RESID 190 (A): H 6.983 6.983 7.606 -0.623 N HA C CA CB H RESID 3 (E): -8.379 -0.333 1.545 0.169 1.574 -0.925 RESID 4 (P): ----- 0.105 -2.178 -0.353 2.571 ----- RESID 5 (L): -3.210 -0.076 -1.819 0.356 3.248 -0.216 RESID 6 (L): 0.324 0.415 -2.177 -1.205 2.665 -0.200 RESID 7 (V): 0.119 0.463 -0.675 -1.046 -0.294 0.331 RESID 8 (V): -2.717 0.147 0.034 -1.299 2.876 0.496 RESID 9 (G): -2.706 ----- -1.491 1.312 ----- -0.373 RESID 10 (L): -6.895 0.235 -0.127 -0.297 0.246 -0.898 RESID 11 (G): -3.210 ----- -2.362 -0.301 ----- -0.906 RESID 12 (N): -4.246 -0.355 0.774 -0.757 0.889 0.815 RESID 13 (P): ----- 0.070 1.949 -0.534 0.530 ----- RESID 14 (G): -2.447 ----- 1.631 3.245 ----- 0.890 RESID 16 (T): ----- -0.213 0.022 1.787 -0.619 ----- RESID 17 (Y): -4.749 0.039 0.738 -1.361 1.928 -1.235 RESID 18 (A): 1.791 -0.122 0.717 2.245 1.585 -0.837 RESID 19 (K): -2.319 0.044 -1.030 -0.393 -0.671 1.048 RESID 20 (T): -1.503 -0.291 0.443 1.399 1.812 -0.476 RESID 21 (R): -1.310 -0.681 0.167 4.003 0.188 -1.899 RESID 22 (H): -2.550 -1.034 -1.615 -3.007 -0.101 0.357 RESID 23 (N): -1.758 -0.023 2.161 -0.142 0.574 -0.105 RESID 24 (L): 1.681 0.593 0.261 0.448 3.073 0.355 RESID 25 (G): -2.811 ----- 0.744 1.041 ----- 0.779 RESID 26 (F): 5.247 -0.377 0.498 -0.296 -1.111 -0.172 RESID 27 (M): -2.132 0.167 1.512 2.251 1.949 0.737 RESID 28 (V): 0.370 -0.154 0.344 0.204 0.823 0.067 RESID 29 (A): 1.789 -0.020 -0.401 0.805 -0.584 0.937 RESID 30 (D): -0.704 -0.022 1.794 0.206 -1.446 0.704 RESID 31 (V): 6.827 -0.205 2.090 1.225 0.222 -0.083 RESID 32 (L): 3.145 -0.513 -0.428 0.690 2.009 1.362 RESID 33 (A): 0.807 -0.483 0.132 0.811 0.612 0.197 RESID 34 (G): -0.465 ----- 0.237 0.136 ----- -0.343 RESID 35 (R): 2.234 -0.097 1.079 1.670 -0.575 0.325 RESID 36 (I): 1.963 -0.262 0.854 3.821 0.300 0.390 RESID 37 (G): -1.829 ----- 0.317 0.503 ----- 0.698 RESID 38 (S): -3.298 -0.047 -1.274 -0.978 0.387 -0.708 RESID 39 (A): -2.758 -0.198 1.537 -0.027 -0.662 -0.327 RESID 40 (F): -1.998 -0.797 0.341 1.696 0.115 -0.596 RESID 41 (K): -3.329 -0.019 0.806 -0.409 1.953 -0.494 RESID 42 (V): -1.012 -1.103 -0.670 2.849 -0.120 0.011 RESID 43 (H): 2.539 -0.267 1.241 2.350 2.089 0.737 RESID 45 (K): ----- -0.355 0.923 1.251 -0.227 ----- RESID 46 (S): -2.617 -0.399 -0.345 0.707 0.560 -0.942 RESID 47 (G): 3.055 ----- -0.989 0.874 ----- 0.894 RESID 48 (A): -3.805 0.321 -1.666 -2.765 0.738 -0.662 RESID 49 (E): -0.138 -0.386 1.198 0.611 -0.602 0.609 RESID 50 (V): -2.682 0.410 2.683 0.343 2.763 0.017 RESID 51 (V): -0.162 -0.360 -0.295 1.388 -0.170 0.190 RESID 52 (T): -6.127 -0.083 -0.397 -1.282 1.609 -0.253 RESID 53 (G): -2.909 ----- -1.492 1.780 ----- -0.351 RESID 54 (R): -0.638 -0.017 0.143 -0.102 1.877 -0.114 RESID 55 (L): 2.871 -0.313 -2.492 0.043 3.519 0.871 RESID 56 (A): 2.215 -0.004 0.215 -0.715 -0.361 0.257 RESID 57 (G): -2.710 ----- -0.420 0.686 ----- 0.114 RESID 58 (T): 0.618 -0.102 -1.306 0.057 1.575 0.214 RESID 59 (S): 1.503 -0.267 -0.528 1.707 -0.107 0.317 RESID 60 (V): -3.938 0.508 1.216 -0.358 1.874 -0.270 RESID 61 (V): 4.168 -0.220 -1.743 0.778 0.211 -0.245 RESID 62 (L): -0.292 0.369 -0.380 -1.148 2.952 0.059 RESID 63 (A): -1.675 0.420 -0.476 0.390 3.559 0.326 RESID 64 (K): -5.124 -0.363 -0.260 0.804 0.661 -0.425 RESID 65 (P): ----- 0.144 -1.541 -0.450 -0.113 ----- RESID 66 (R): -0.818 0.294 -0.323 -1.435 0.851 0.803 RESID 67 (C): -1.420 0.220 -2.056 -3.266 0.294 -0.093 RESID 68 (Y): -3.067 -0.081 -0.226 0.562 -0.674 -0.103 RESID 69 (M): 0.494 0.036 -2.325 -0.532 0.876 -0.513 RESID 70 (N): ----- -0.332 -2.098 -1.465 -0.534 ----- RESID 71 (E): -0.634 0.315 -0.980 -1.249 1.574 -0.392 RESID 72 (S): -1.783 0.511 0.291 2.086 0.879 -0.052 RESID 73 (G): 1.312 ----- -1.703 1.808 ----- 1.589 RESID 74 (R): 1.086 -0.172 -0.259 1.027 0.020 0.669 RESID 75 (Q): -4.495 0.325 -2.024 -0.107 0.136 -0.386 RESID 76 (V): ----- -0.193 -1.516 0.661 1.116 ----- RESID 77 (G): -3.001 ----- 2.367 -0.069 ----- 0.672 RESID 78 (P): ----- 0.179 1.457 0.126 0.980 ----- RESID 79 (L): 0.861 -0.432 -1.184 0.887 1.624 0.016 RESID 80 (A): -0.020 -0.012 0.869 -0.022 -0.706 -0.018 RESID 81 (K): -1.604 0.062 0.719 0.013 0.459 0.334 RESID 82 (F): 2.781 -0.225 -0.091 0.794 0.365 1.259 RESID 83 (Y): 0.556 -0.218 -1.731 1.516 0.472 -0.162 RESID 84 (S): -0.435 -0.202 -0.671 -0.961 -0.729 0.077 RESID 85 (V): 2.425 -0.608 0.652 1.164 0.579 0.444 RESID 89 (Q): ----- -0.005 4.211 0.970 2.250 ----- RESID 90 (I): 1.230 -0.536 0.526 1.488 -2.670 -0.011 RESID 91 (V): 10.377 -0.549 -0.850 0.711 1.267 1.513 RESID 92 (V): 1.125 -1.010 -1.165 0.938 -0.735 0.942 RESID 93 (I): 0.371 0.405 1.218 0.609 0.727 0.736 RESID 94 (H): -5.668 0.513 -0.917 -0.721 -0.730 -0.340 RESID 95 (D): -8.389 0.299 2.939 -0.455 0.493 2.001 RESID 96 (E): 7.101 0.638 -1.152 -0.138 -0.137 0.400 RESID 97 (L): 12.908 -0.297 0.623 1.507 1.944 0.135 RESID 98 (D): -4.221 0.093 -0.768 -0.409 -0.616 0.546 RESID 99 (I): 5.040 -0.615 0.385 -0.110 0.145 -0.129 RESID 100 (D): 2.210 -0.429 -0.379 0.915 -0.063 -0.203 RESID 101 (F): -0.534 -0.809 0.082 0.252 -0.350 0.025 RESID 102 (G): 2.312 ----- -0.385 0.134 ----- 0.434 RESID 103 (R): -2.626 -0.236 0.971 0.833 -1.492 0.278 RESID 104 (I): 6.985 0.186 1.079 0.430 -0.792 0.527 RESID 105 (R): 2.949 0.153 -0.472 -2.757 0.673 0.246 RESID 106 (L): 0.242 0.295 2.451 -0.688 3.568 2.578 RESID 107 (K): ----- -0.552 0.784 2.064 2.828 ----- RESID 108 (L): 5.717 -0.743 -0.898 0.399 0.539 -0.045 RESID 109 (G): 1.817 ----- -1.081 -1.182 ----- -0.493 RESID 110 (G): -3.586 ----- 0.837 -1.587 ----- -0.777 RESID 111 (G): 6.374 ----- -1.420 -1.504 ----- 0.014 RESID 112 (E): ----- -0.208 2.340 0.709 -1.631 ----- RESID 113 (G): 3.599 ----- 0.294 1.972 ----- -0.239 RESID 114 (G): -2.543 ----- -0.987 0.579 ----- -0.382 RESID 115 (H): -0.873 0.517 -0.468 -3.207 2.300 -0.418 RESID 116 (N): ----- -0.228 0.731 0.113 -1.342 ----- RESID 117 (G): 5.551 ----- -1.339 0.650 ----- 0.688 RESID 118 (L): 1.226 -0.115 0.630 0.691 0.537 0.464 RESID 119 (R): -2.527 0.046 0.063 1.196 0.852 -0.494 RESID 120 (S): -1.756 0.091 2.102 -1.358 0.496 -1.147 RESID 121 (V): 0.002 -0.505 -0.863 2.801 -0.002 0.830 RESID 122 (A): -2.747 -0.084 1.663 0.138 -0.112 0.368 RESID 123 (S): -0.037 -0.222 0.055 0.559 -0.193 -0.310 RESID 124 (A): -1.387 -0.049 0.822 0.175 1.254 0.295 RESID 125 (L): -2.707 -0.105 0.033 -0.200 0.555 -0.221 RESID 126 (G): 0.420 ----- -1.005 0.181 ----- -0.085 RESID 127 (T): 0.917 0.095 -2.850 -0.681 -1.950 -0.048 RESID 128 (K): -1.443 0.507 2.058 0.074 -0.062 -0.153 RESID 129 (N): 9.249 -0.103 -2.431 0.476 -1.196 0.833 RESID 131 (H): ----- 0.288 0.990 5.181 0.893 ----- RESID 132 (R): -5.606 1.350 0.214 0.256 0.000 1.506 RESID 133 (V): 2.368 -0.011 -1.902 0.687 0.333 -0.052 RESID 134 (R): -4.354 -1.480 -0.679 -0.850 0.771 -0.196 RESID 135 (I): -3.863 0.278 0.534 0.273 0.312 -0.251 RESID 136 (G): 0.299 ----- 0.692 2.958 ----- 1.104 RESID 137 (V): -9.851 0.325 0.922 0.314 1.620 0.064 RESID 138 (G): 2.408 ----- -2.520 0.968 ----- 0.540 RESID 139 (R): -6.412 -0.278 1.289 0.089 -0.346 -0.835 RESID 141 (P): ----- 0.296 0.195 0.020 0.819 ----- RESID 142 (G): -3.575 ----- 1.801 -0.881 ----- 0.437 RESID 143 (R): ----- -0.268 -0.389 -0.889 -1.588 ----- RESID 144 (K): 1.223 -0.385 -0.132 1.130 -0.715 -0.282 RESID 145 (D): 4.404 -0.045 -0.137 -0.420 0.326 -0.024 RESID 146 (P): ----- 0.064 -0.193 0.503 0.706 ----- RESID 147 (A): -1.572 -0.052 0.449 -0.429 0.004 -0.426 RESID 148 (A): -0.166 -0.020 1.003 0.325 -0.061 -0.484 RESID 149 (F): 0.604 -0.326 0.327 0.325 1.357 0.811 RESID 150 (V): -11.940 -0.080 -1.099 -0.169 -0.909 -0.791 RESID 151 (L): 3.052 0.227 -0.433 -1.268 -0.913 -0.546 RESID 152 (E): 2.949 -0.111 1.179 -1.343 0.899 -0.672 RESID 153 (N): -5.324 -0.211 1.429 0.211 -1.616 -0.291 RESID 154 (F): -1.189 -0.440 2.745 3.760 0.434 -0.505 RESID 155 (T): -6.680 0.358 -0.273 -0.257 1.330 1.616 RESID 156 (A): -8.644 0.289 0.973 1.383 -0.438 -0.226 RESID 157 (A): -2.496 0.075 1.510 0.326 0.348 -0.037 RESID 158 (E): 2.084 0.380 2.322 0.503 1.817 -0.279 RESID 159 (R): 0.467 -0.465 -0.359 2.783 0.760 1.609 RESID 160 (A): -4.316 0.020 0.284 -0.412 0.294 -0.040 RESID 161 (E): -0.844 -0.123 -0.209 0.683 2.273 -0.296 RESID 162 (V): -1.914 0.103 -2.551 0.067 1.185 0.135 RESID 163 (P): ----- -0.137 0.212 0.389 -0.241 ----- RESID 164 (T): -2.347 0.248 -1.289 -0.522 0.188 -0.629 RESID 165 (I): 2.322 -0.038 0.388 0.654 1.204 -0.257 RESID 166 (V): -2.977 -0.039 -0.417 -0.297 0.791 0.644 RESID 167 (E): 0.923 -0.121 -0.568 0.315 0.180 -0.404 RESID 168 (Q): -0.404 -0.123 0.595 1.103 0.484 0.567 RESID 169 (A): 0.874 0.048 0.743 0.171 1.032 0.477 RESID 170 (A): 4.565 -0.168 -0.411 1.245 -1.557 0.170 RESID 171 (D): 1.590 -0.173 1.605 1.003 -1.350 0.958 RESID 172 (A): 0.929 -0.061 -1.439 -0.579 1.248 0.903 RESID 173 (T): 3.132 0.504 -0.679 1.627 -0.295 -0.171 RESID 174 (E): -3.619 -0.424 0.159 2.440 0.605 0.311 RESID 175 (L): -2.085 -0.156 -0.265 0.719 0.708 -0.037 RESID 176 (L): -0.079 -0.830 -0.550 0.102 -0.065 -0.076 RESID 177 (I): -0.736 0.113 -0.392 3.359 1.470 0.193 RESID 178 (A): -2.968 1.012 1.029 0.359 1.357 0.400 RESID 179 (Q): -2.114 -0.064 0.788 -0.032 -1.448 0.148 RESID 180 (G): 3.525 ----- -0.709 -1.523 ----- 0.313 RESID 181 (L): ----- -0.749 -0.267 2.365 0.528 ----- RESID 182 (E): -3.967 0.086 -0.051 0.771 -0.065 -0.003 RESID 183 (P): ----- 0.002 1.951 -0.680 0.035 ----- RESID 184 (A): -2.630 -0.247 0.217 0.493 -0.377 -0.250 RESID 185 (Q): 1.850 -1.038 -1.013 0.659 0.261 0.221 RESID 186 (N): -3.879 -0.475 -0.300 0.000 -0.195 -0.970 RESID 187 (T): -3.074 -0.335 -1.770 -1.480 0.394 -0.522 RESID 188 (V): 2.839 0.374 1.410 -0.579 0.558 0.630 RESID 189 (H): -2.661 0.114 -0.230 -0.524 -2.692 1.015 RESID 190 (A): -0.638 0.465 1.294 -1.260 -0.223 -0.623 DATA CS_STAT_INFO N RMS: 3.658 ppm Count: 163 Average Difference: 0.541 +/- 3.629 ppm DATA CS_STAT_INFO HA RMS: 0.473 ppm Count: 205 Average Difference: 0.106 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 1.265 ppm Count: 182 Average Difference: -0.012 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 182 Average Difference: -0.336 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 159 Average Difference: -0.477 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 163 Average Difference: -0.110 +/- 0.651 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 122.583 2.600 RESID 2 (A): HA 4.177 4.177 4.131 0.046 RESID 2 (A): C 174.029 174.029 176.090 -2.061 RESID 2 (A): CA 51.859 51.859 52.339 -0.480 RESID 2 (A): CB 19.596 19.596 18.305 1.291 RESID 2 (A): H 8.096 8.096 8.273 -0.177 RESID 3 (E): N 113.075 113.075 123.917 -10.842 RESID 3 (E): HA 4.199 4.199 4.504 -0.305 RESID 3 (E): C 175.812 175.812 174.858 0.954 RESID 3 (E): CA 53.503 53.503 54.299 -0.796 RESID 3 (E): CB 31.584 31.584 30.339 1.245 RESID 3 (E): H 7.483 7.483 8.343 -0.860 RESID 4 (P): HA 4.775 4.775 4.566 0.209 RESID 4 (P): C 174.213 174.213 176.009 -1.796 RESID 4 (P): CA 62.271 62.271 62.940 -0.669 RESID 4 (P): CB 34.529 34.529 31.838 2.691 RESID 5 (L): N 120.181 120.181 123.795 -3.614 RESID 5 (L): HA 4.300 4.300 4.441 -0.141 RESID 5 (L): C 174.926 174.926 176.518 -1.592 RESID 5 (L): CA 54.188 54.188 53.281 0.908 RESID 5 (L): CB 45.694 45.694 41.997 3.697 RESID 5 (L): H 7.953 7.953 8.254 -0.301 RESID 6 (L): N 124.663 124.663 126.843 -2.180 RESID 6 (L): HA 5.287 5.287 4.799 0.488 RESID 6 (L): C 173.293 173.293 175.323 -2.030 RESID 6 (L): CA 52.887 52.887 54.050 -1.163 RESID 6 (L): CB 45.694 45.694 42.848 2.846 RESID 6 (L): H 8.456 8.456 8.634 -0.178 RESID 7 (V): N 128.364 128.364 128.751 -0.387 RESID 7 (V): HA 4.999 4.999 4.657 0.342 RESID 7 (V): C 174.006 174.006 174.592 -0.586 RESID 7 (V): CA 60.353 60.353 61.205 -0.852 RESID 7 (V): CB 32.698 32.698 33.135 -0.437 RESID 7 (V): H 9.456 9.456 8.976 0.480 RESID 8 (V): N 126.000 126.000 121.757 4.243 RESID 8 (V): HA 5.054 5.054 5.010 0.044 RESID 8 (V): C 175.433 175.433 174.720 0.713 RESID 8 (V): CA 59.737 59.737 58.642 1.095 RESID 8 (V): CB 35.556 35.556 34.914 0.642 RESID 8 (V): H 9.571 9.571 8.613 0.958 RESID 9 (G): N 112.757 112.757 108.331 4.426 RESID 9 (G): C 171.378 171.378 172.753 -1.375 RESID 9 (G): CA 44.804 44.804 44.177 0.627 RESID 9 (G): H 8.692 8.692 7.880 0.812 RESID 10 (L): N 119.466 119.466 122.256 -2.790 RESID 10 (L): HA 4.733 4.733 4.433 0.300 RESID 10 (L): C 175.715 175.715 176.995 -1.280 RESID 10 (L): CA 54.188 54.188 55.107 -0.919 RESID 10 (L): CB 42.543 42.543 42.112 0.431 RESID 10 (L): H 7.147 7.147 8.054 -0.907 RESID 11 (G): N 109.192 109.192 112.367 -3.175 RESID 11 (G): C 170.233 170.233 173.150 -2.917 RESID 11 (G): CA 44.393 44.393 44.659 -0.266 RESID 11 (G): H 7.281 7.281 8.254 -0.973 RESID 12 (N): N 115.701 115.701 116.754 -1.053 RESID 12 (N): HA 4.762 4.762 4.894 -0.132 RESID 12 (N): C 173.746 173.746 173.956 -0.210 RESID 12 (N): CA 49.941 49.941 49.920 0.021 RESID 12 (N): CB 41.516 41.516 37.685 3.831 RESID 12 (N): H 8.946 8.946 7.943 1.003 RESID 13 (P): HA 4.415 4.415 4.261 0.154 RESID 13 (P): C 177.498 177.498 175.554 1.944 RESID 13 (P): CA 62.254 62.254 62.763 -0.509 RESID 13 (P): CB 31.926 31.926 32.074 -0.148 RESID 14 (G): N 108.978 108.978 103.117 5.861 RESID 14 (G): C 174.878 174.878 172.302 2.576 RESID 14 (G): CA 47.133 47.133 44.673 2.460 RESID 14 (G): H 8.464 8.464 7.142 1.322 RESID 16 (T): HA 4.265 4.265 4.039 0.226 RESID 16 (T): C 175.848 175.848 176.293 -0.445 RESID 16 (T): CA 65.148 65.148 65.686 -0.537 RESID 16 (T): CB 68.505 68.505 67.798 0.707 RESID 17 (Y): N 117.133 117.133 120.410 -3.277 RESID 17 (Y): HA 4.656 4.656 4.603 0.053 RESID 17 (Y): C 177.649 177.649 177.833 -0.184 RESID 17 (Y): CA 58.367 58.367 59.909 -1.542 RESID 17 (Y): CB 39.324 39.324 37.285 2.039 RESID 17 (Y): H 7.025 7.025 8.194 -1.169 RESID 18 (A): N 122.126 122.126 120.992 1.134 RESID 18 (A): HA 4.354 4.354 4.259 0.095 RESID 18 (A): C 178.212 178.212 177.873 0.339 RESID 18 (A): CA 55.627 55.627 53.828 1.799 RESID 18 (A): CB 19.939 19.939 18.068 1.871 RESID 18 (A): H 7.100 7.100 7.663 -0.563 RESID 19 (K): N 115.311 115.311 115.614 -0.303 RESID 19 (K): HA 4.683 4.683 4.473 0.210 RESID 19 (K): C 175.640 175.640 176.626 -0.986 RESID 19 (K): CA 54.942 54.942 56.389 -1.447 RESID 19 (K): CB 32.063 32.063 32.523 -0.460 RESID 19 (K): H 8.648 8.648 7.658 0.990 RESID 20 (T): N 108.478 108.478 112.212 -3.734 RESID 20 (T): HA 4.392 4.392 5.046 -0.654 RESID 20 (T): C 175.752 175.752 175.808 -0.056 RESID 20 (T): CA 60.970 60.970 59.455 1.515 RESID 20 (T): CB 72.932 72.932 70.789 2.143 RESID 20 (T): H 7.349 7.349 7.673 -0.324 RESID 21 (R): N 117.638 117.638 118.962 -1.324 RESID 21 (R): HA 3.706 3.706 4.400 -0.694 RESID 21 (R): C 177.480 177.480 176.919 0.561 RESID 21 (R): CA 60.083 60.083 55.494 4.589 RESID 21 (R): CB 29.957 29.957 29.372 0.585 RESID 21 (R): H 7.011 7.011 8.694 -1.683 RESID 22 (H): N 115.074 115.074 117.639 -2.565 RESID 22 (H): HA 3.861 3.861 4.460 -0.599 RESID 22 (H): C 173.274 173.274 174.473 -1.199 RESID 22 (H): CA 53.434 53.434 57.503 -4.069 RESID 22 (H): CB 29.460 29.460 29.391 0.069 RESID 22 (H): H 8.162 8.162 7.808 0.354 RESID 23 (N): N 116.439 116.439 116.029 0.410 RESID 23 (N): HA 4.785 4.785 5.211 -0.426 RESID 23 (N): C 177.104 177.104 176.067 1.037 RESID 23 (N): CA 53.024 53.024 51.816 1.208 RESID 23 (N): CB 38.776 38.776 38.816 -0.040 RESID 23 (N): H 7.730 7.730 7.951 -0.221 RESID 24 (L): N 123.226 123.226 119.704 3.522 RESID 24 (L): HA 4.346 4.346 4.402 -0.056 RESID 24 (L): C 178.681 178.681 178.530 0.151 RESID 24 (L): CA 59.531 59.531 57.429 2.102 RESID 24 (L): CB 43.982 43.982 40.170 3.812 RESID 24 (L): H 7.939 7.939 7.792 0.147 RESID 25 (G): N 104.146 104.146 108.316 -4.170 RESID 25 (G): C 176.635 176.635 175.422 1.213 RESID 25 (G): CA 48.640 48.640 47.033 1.607 RESID 25 (G): H 9.209 9.209 8.052 1.157 RESID 26 (F): N 123.654 123.654 123.472 0.182 RESID 26 (F): HA 4.120 4.120 4.118 0.002 RESID 26 (F): C 177.498 177.498 177.325 0.173 RESID 26 (F): CA 58.778 58.778 61.151 -2.373 RESID 26 (F): CB 37.269 37.269 39.103 -1.834 RESID 26 (F): H 7.089 7.089 8.135 -1.046 RESID 27 (M): N 117.508 117.508 118.094 -0.586 RESID 27 (M): HA 4.257 4.257 3.900 0.357 RESID 27 (M): C 179.977 179.977 178.305 1.672 RESID 27 (M): CA 59.839 59.839 59.493 0.346 RESID 27 (M): CB 33.377 33.377 32.661 0.716 RESID 27 (M): H 8.061 8.061 7.811 0.250 RESID 28 (V): N 119.068 119.068 118.045 1.023 RESID 28 (V): HA 3.622 3.622 3.599 0.023 RESID 28 (V): C 177.818 177.818 177.645 0.173 RESID 28 (V): CA 65.970 65.970 65.393 0.577 RESID 28 (V): CB 32.063 32.063 31.810 0.253 RESID 28 (V): H 8.325 8.325 7.676 0.649 RESID 29 (A): N 123.327 123.327 121.348 1.979 RESID 29 (A): HA 4.028 4.028 3.878 0.150 RESID 29 (A): C 178.831 178.831 178.904 -0.073 RESID 29 (A): CA 56.038 56.038 55.448 0.590 RESID 29 (A): CB 17.473 17.473 17.975 -0.502 RESID 29 (A): H 8.647 8.647 8.454 0.193 RESID 30 (D): N 118.148 118.148 118.035 0.113 RESID 30 (D): HA 4.679 4.679 4.150 0.529 RESID 30 (D): C 180.089 180.089 177.905 2.184 RESID 30 (D): CA 58.161 58.161 57.271 0.890 RESID 30 (D): CB 39.666 39.666 40.716 -1.050 RESID 30 (D): H 8.574 8.574 7.487 1.087 RESID 31 (V): N 123.410 123.410 116.010 7.400 RESID 31 (V): HA 3.795 3.795 3.852 -0.057 RESID 31 (V): C 180.070 180.070 177.876 2.194 RESID 31 (V): CA 66.724 66.724 65.007 1.717 RESID 31 (V): CB 31.584 31.584 31.201 0.383 RESID 31 (V): H 7.482 7.482 7.145 0.337 RESID 32 (L): N 121.772 121.772 118.647 3.125 RESID 32 (L): HA 3.866 3.866 4.171 -0.305 RESID 32 (L): C 178.249 178.249 178.042 0.207 RESID 32 (L): CA 58.367 58.367 57.686 0.681 RESID 32 (L): CB 42.269 42.269 39.856 2.413 RESID 32 (L): H 8.785 8.785 7.714 1.071 RESID 33 (A): N 122.901 122.901 121.625 1.276 RESID 33 (A): HA 3.610 3.610 4.103 -0.493 RESID 33 (A): C 179.808 179.808 179.567 0.241 RESID 33 (A): CA 55.832 55.832 54.767 1.065 RESID 33 (A): CB 18.569 18.569 18.158 0.411 RESID 33 (A): H 8.711 8.711 7.423 1.288 RESID 34 (G): N 105.309 105.309 104.752 0.557 RESID 34 (G): C 176.184 176.184 175.833 0.351 RESID 34 (G): CA 46.790 46.790 46.200 0.591 RESID 34 (G): H 7.665 7.665 7.962 -0.297 RESID 35 (R): N 121.117 121.117 119.864 1.253 RESID 35 (R): HA 4.115 4.115 4.068 0.047 RESID 35 (R): C 178.812 178.812 177.879 0.933 RESID 35 (R): CA 59.394 59.394 57.752 1.642 RESID 35 (R): CB 29.666 29.666 29.490 0.176 RESID 35 (R): H 7.623 7.623 7.348 0.275 RESID 36 (I): N 120.413 120.413 116.440 3.973 RESID 36 (I): HA 3.722 3.722 4.056 -0.334 RESID 36 (I): C 177.142 177.142 176.824 0.318 RESID 36 (I): CA 64.600 64.600 61.776 2.824 RESID 36 (I): CB 38.776 38.776 38.282 0.494 RESID 36 (I): H 7.950 7.950 7.623 0.327 RESID 37 (G): N 107.419 107.419 107.033 0.386 RESID 37 (G): C 174.307 174.307 174.654 -0.347 RESID 37 (G): CA 45.420 45.420 44.666 0.754 RESID 37 (G): H 8.305 8.305 7.564 0.741 RESID 38 (S): N 113.320 113.320 117.825 -4.505 RESID 38 (S): HA 4.683 4.683 4.632 0.051 RESID 38 (S): C 171.472 171.472 173.427 -1.955 RESID 38 (S): CA 56.654 56.654 58.003 -1.349 RESID 38 (S): CB 66.244 66.244 64.455 1.789 RESID 38 (S): H 7.101 7.101 7.741 -0.640 RESID 39 (A): N 123.838 123.838 125.994 -2.156 RESID 39 (A): HA 4.402 4.402 4.803 -0.401 RESID 39 (A): C 177.708 177.708 176.302 1.406 RESID 39 (A): CA 50.695 50.695 51.321 -0.625 RESID 39 (A): CB 20.624 20.624 20.312 0.312 RESID 39 (A): H 8.032 8.032 8.192 -0.160 RESID 40 (F): N 118.117 118.117 120.301 -2.184 RESID 40 (F): HA 4.039 4.039 4.724 -0.685 RESID 40 (F): C 176.672 176.672 174.533 2.139 RESID 40 (F): CA 59.942 59.942 56.573 3.369 RESID 40 (F): CB 40.694 40.694 39.948 0.746 RESID 40 (F): H 8.066 8.066 8.499 -0.433 RESID 41 (K): N 120.915 120.915 121.233 -0.318 RESID 41 (K): HA 4.762 4.762 4.281 0.481 RESID 41 (K): C 176.034 176.034 174.344 1.690 RESID 41 (K): CA 54.736 54.736 54.691 0.045 RESID 41 (K): CB 36.310 36.310 34.876 1.435 RESID 41 (K): H 8.593 8.593 8.020 0.573 RESID 42 (V): N 123.504 123.504 120.382 3.122 RESID 42 (V): HA 3.832 3.832 4.152 -0.320 RESID 42 (V): C 175.377 175.377 174.681 0.696 RESID 42 (V): CA 64.874 64.874 61.627 3.247 RESID 42 (V): CB 31.926 31.926 32.334 -0.407 RESID 42 (V): H 8.707 8.707 8.257 0.450 RESID 43 (H): N 132.195 132.195 128.954 3.241 RESID 43 (H): HA 4.525 4.525 4.692 -0.167 RESID 43 (H): C 175.104 175.104 174.310 0.794 RESID 43 (H): CA 56.106 56.106 54.739 1.367 RESID 43 (H): CB 31.721 31.721 30.932 0.789 RESID 43 (H): H 9.354 9.354 8.639 0.715 RESID 45 (K): HA 3.940 3.940 3.944 -0.004 RESID 45 (K): C 177.001 177.001 176.677 0.324 RESID 45 (K): CA 58.367 58.367 56.955 1.412 RESID 45 (K): CB 32.200 32.200 33.002 -0.802 RESID 46 (S): N 111.577 111.577 113.478 -1.901 RESID 46 (S): HA 4.414 4.414 4.324 0.090 RESID 46 (S): C 174.926 174.926 175.627 -0.701 RESID 46 (S): CA 60.011 60.011 58.957 1.054 RESID 46 (S): CB 65.354 65.354 63.864 1.490 RESID 46 (S): H 7.746 7.746 8.471 -0.725 RESID 47 (G): N 112.402 112.402 108.742 3.660 RESID 47 (G): C 173.180 173.180 173.575 -0.395 RESID 47 (G): CA 45.215 45.215 44.957 0.258 RESID 47 (G): H 8.692 8.692 8.386 0.306 RESID 48 (A): N 120.322 120.322 122.113 -1.791 RESID 48 (A): HA 4.416 4.416 4.552 -0.136 RESID 48 (A): C 175.621 175.621 175.618 0.003 RESID 48 (A): CA 51.585 51.585 51.017 0.568 RESID 48 (A): CB 19.802 19.802 20.852 -1.050 RESID 48 (A): H 7.740 7.740 7.673 0.067 RESID 49 (E): N 116.907 116.907 118.020 -1.113 RESID 49 (E): HA 4.926 4.926 4.831 0.095 RESID 49 (E): C 176.184 176.184 175.478 0.706 RESID 49 (E): CA 55.558 55.558 56.958 -1.400 RESID 49 (E): CB 31.858 31.858 30.852 1.006 RESID 49 (E): H 8.262 8.262 8.311 -0.049 RESID 50 (V): N 117.403 117.403 122.680 -5.277 RESID 50 (V): HA 5.840 5.840 5.135 0.705 RESID 50 (V): C 176.053 176.053 174.887 1.166 RESID 50 (V): CA 60.011 60.011 61.088 -1.077 RESID 50 (V): CB 38.091 38.091 35.294 2.797 RESID 50 (V): H 9.223 9.223 8.209 1.014 RESID 51 (V): N 125.278 125.278 126.710 -1.432 RESID 51 (V): HA 4.151 4.151 4.489 -0.338 RESID 51 (V): C 173.706 173.706 174.106 -0.400 RESID 51 (V): CA 61.449 61.449 60.258 1.192 RESID 51 (V): CB 35.899 35.899 36.027 -0.128 RESID 51 (V): H 9.266 9.266 9.166 0.100 RESID 52 (T): N 115.674 115.674 124.140 -8.466 RESID 52 (T): HA 5.168 5.168 5.035 0.133 RESID 52 (T): C 173.669 173.669 174.175 -0.506 RESID 52 (T): CA 58.709 58.709 60.671 -1.962 RESID 52 (T): CB 70.628 70.628 69.049 1.579 RESID 52 (T): H 8.243 8.243 8.387 -0.144 RESID 53 (G): N 108.122 108.122 112.735 -4.613 RESID 53 (G): C 170.721 170.721 172.163 -1.442 RESID 53 (G): CA 45.489 45.489 44.248 1.241 RESID 53 (G): H 7.908 7.908 8.041 -0.133 RESID 54 (R): N 120.750 120.750 121.775 -1.025 RESID 54 (R): HA 5.105 5.105 4.947 0.158 RESID 54 (R): C 175.095 175.095 175.283 -0.188 RESID 54 (R): CA 55.010 55.010 55.371 -0.361 RESID 54 (R): CB 32.474 32.474 30.069 2.405 RESID 54 (R): H 8.379 8.379 8.537 -0.158 RESID 55 (L): N 123.787 123.787 121.246 2.541 RESID 55 (L): HA 4.427 4.427 4.805 -0.378 RESID 55 (L): C 175.058 175.058 176.995 -1.937 RESID 55 (L): CA 53.572 53.572 53.364 0.208 RESID 55 (L): CB 45.968 45.968 43.331 2.636 RESID 55 (L): H 8.777 8.777 7.800 0.977 RESID 56 (A): N 127.548 127.548 124.479 3.069 RESID 56 (A): HA 3.930 3.930 3.897 0.033 RESID 56 (A): C 177.855 177.855 177.392 0.463 RESID 56 (A): CA 53.092 53.092 54.254 -1.162 RESID 56 (A): CB 17.610 17.610 17.913 -0.303 RESID 56 (A): H 9.275 9.275 9.602 -0.327 RESID 57 (G): N 103.215 103.215 104.913 -1.698 RESID 57 (G): C 174.157 174.157 174.424 -0.267 RESID 57 (G): CA 45.694 45.694 45.432 0.262 RESID 57 (G): H 8.507 8.507 8.574 -0.067 RESID 58 (T): N 119.802 119.802 119.215 0.587 RESID 58 (T): HA 4.411 4.411 4.554 -0.143 RESID 58 (T): C 172.711 172.711 174.139 -1.428 RESID 58 (T): CA 62.134 62.134 61.136 0.998 RESID 58 (T): CB 71.313 71.313 70.136 1.177 RESID 58 (T): H 8.017 8.017 7.730 0.287 RESID 59 (S): N 122.901 122.901 122.268 0.633 RESID 59 (S): HA 4.492 4.492 4.689 -0.197 RESID 59 (S): C 173.537 173.537 174.459 -0.922 RESID 59 (S): CA 59.600 59.600 58.948 0.652 RESID 59 (S): CB 63.367 63.367 63.134 0.233 RESID 59 (S): H 9.013 9.013 8.779 0.234 RESID 60 (V): N 119.354 119.354 120.563 -1.209 RESID 60 (V): HA 5.060 5.060 4.412 0.648 RESID 60 (V): C 174.926 174.926 173.944 0.982 RESID 60 (V): CA 59.326 59.326 60.006 -0.680 RESID 60 (V): CB 36.378 36.378 33.577 2.801 RESID 60 (V): H 8.836 8.836 9.040 -0.204 RESID 61 (V): N 124.480 124.480 120.546 3.934 RESID 61 (V): HA 4.165 4.165 4.228 -0.063 RESID 61 (V): C 173.218 173.218 173.817 -0.599 RESID 61 (V): CA 61.929 61.929 60.843 1.086 RESID 61 (V): CB 32.474 32.474 32.468 0.006 RESID 61 (V): H 8.507 8.507 8.863 -0.356 RESID 62 (L): N 129.499 129.499 130.124 -0.625 RESID 62 (L): HA 5.472 5.472 5.134 0.338 RESID 62 (L): C 175.095 175.095 174.544 0.551 RESID 62 (L): CA 52.750 52.750 52.488 0.262 RESID 62 (L): CB 44.872 44.872 43.903 0.970 RESID 62 (L): H 9.202 9.202 8.764 0.438 RESID 63 (A): N 126.661 126.661 130.408 -3.747 RESID 63 (A): HA 5.872 5.872 5.120 0.752 RESID 63 (A): C 175.583 175.583 176.022 -0.439 RESID 63 (A): CA 50.284 50.284 50.245 0.039 RESID 63 (A): CB 25.556 25.556 21.744 3.812 RESID 63 (A): H 9.567 9.567 8.805 0.762 RESID 64 (K): N 117.967 117.967 123.508 -5.541 RESID 64 (K): HA 5.000 5.000 4.971 0.029 RESID 64 (K): C 174.057 174.057 174.196 -0.139 RESID 64 (K): CA 53.298 53.298 53.325 -0.027 RESID 64 (K): CB 34.734 34.734 33.130 1.603 RESID 64 (K): H 8.422 8.422 8.641 -0.219 RESID 65 (P): HA 4.534 4.534 4.414 0.120 RESID 65 (P): C 174.946 174.946 176.406 -1.460 RESID 65 (P): CA 62.682 62.682 62.882 -0.200 RESID 65 (P): CB 32.748 32.748 32.525 0.223 RESID 66 (R): N 121.057 121.057 121.168 -0.111 RESID 66 (R): HA 4.517 4.517 4.661 -0.144 RESID 66 (R): C 175.264 175.264 174.923 0.341 RESID 66 (R): CA 54.942 54.942 56.185 -1.244 RESID 66 (R): CB 31.241 31.241 30.682 0.559 RESID 66 (R): H 9.377 9.377 8.749 0.628 RESID 67 (C): N 115.093 115.093 116.224 -1.131 RESID 67 (C): HA 4.706 4.706 4.461 0.245 RESID 67 (C): C 172.092 172.092 174.303 -2.211 RESID 67 (C): CA 54.325 54.325 56.133 -1.808 RESID 67 (C): CB 30.899 30.899 29.776 1.123 RESID 67 (C): H 7.303 7.303 7.698 -0.395 RESID 68 (Y): N 115.888 115.888 119.030 -3.142 RESID 68 (Y): HA 4.420 4.420 4.189 0.231 RESID 68 (Y): C 178.080 178.080 177.804 0.276 RESID 68 (Y): CA 59.874 59.874 58.557 1.317 RESID 68 (Y): CB 38.365 38.365 38.761 -0.396 RESID 68 (Y): H 8.201 8.201 8.153 0.048 RESID 69 (M): N 119.802 119.802 117.045 2.757 RESID 69 (M): HA 4.137 4.137 4.149 -0.012 RESID 69 (M): C 175.076 175.076 177.765 -2.689 RESID 69 (M): CA 58.641 58.641 59.347 -0.706 RESID 69 (M): CB 33.090 33.090 32.292 0.798 RESID 69 (M): H 8.367 8.367 8.498 -0.131 RESID 70 (N): HA 4.295 4.295 4.523 -0.228 RESID 70 (N): C 175.274 175.274 176.799 -1.525 RESID 70 (N): CA 55.284 55.284 56.161 -0.877 RESID 70 (N): CB 37.474 37.474 38.259 -0.785 RESID 71 (E): N 117.111 117.111 118.826 -1.715 RESID 71 (E): HA 4.754 4.754 4.199 0.555 RESID 71 (E): C 176.823 176.823 178.168 -1.345 RESID 71 (E): CA 55.421 55.421 57.769 -2.348 RESID 71 (E): CB 31.036 31.036 29.061 1.975 RESID 71 (E): H 8.007 8.007 7.619 0.388 RESID 72 (S): N 115.827 115.827 115.005 0.822 RESID 72 (S): HA 4.726 4.726 4.188 0.538 RESID 72 (S): C 177.029 177.029 176.480 0.549 RESID 72 (S): CA 63.778 63.778 61.828 1.950 RESID 72 (S): CB 63.890 63.890 62.619 1.271 RESID 72 (S): H 7.703 7.703 7.786 -0.083 RESID 73 (G): N 109.887 109.887 108.403 1.484 RESID 73 (G): C 173.988 173.988 175.874 -1.886 RESID 73 (G): CA 48.434 48.434 45.980 2.454 RESID 73 (G): H 9.527 9.527 8.276 1.251 RESID 74 (R): N 119.068 119.068 121.117 -2.049 RESID 74 (R): HA 4.179 4.179 4.184 -0.005 RESID 74 (R): C 176.973 176.973 178.506 -1.533 RESID 74 (R): CA 58.024 58.024 57.863 0.161 RESID 74 (R): CB 29.666 29.666 29.967 -0.301 RESID 74 (R): H 8.207 8.207 7.689 0.518 RESID 75 (Q): N 113.474 113.474 119.220 -5.746 RESID 75 (Q): HA 4.623 4.623 4.170 0.453 RESID 75 (Q): C 175.840 175.840 177.359 -1.519 RESID 75 (Q): CA 57.613 57.613 58.053 -0.440 RESID 75 (Q): CB 29.597 29.597 28.164 1.433 RESID 75 (Q): H 7.260 7.260 7.883 -0.623 RESID 76 (V): HA 3.430 3.430 3.788 -0.358 RESID 76 (V): C 176.463 176.463 177.715 -1.252 RESID 76 (V): CA 66.998 66.998 64.857 2.141 RESID 76 (V): CB 32.474 32.474 30.553 1.921 RESID 77 (G): N 104.918 104.918 109.220 -4.302 RESID 77 (G): C 175.472 175.472 173.808 1.664 RESID 77 (G): CA 48.229 48.229 48.154 0.075 RESID 77 (G): H 8.541 8.541 7.800 0.741 RESID 78 (P): HA 4.217 4.217 4.399 -0.182 RESID 78 (P): C 179.208 179.208 178.390 0.818 RESID 78 (P): CA 65.148 65.148 64.995 0.153 RESID 78 (P): CB 32.268 32.268 31.438 0.830 RESID 79 (L): N 119.649 119.649 120.297 -0.648 RESID 79 (L): HA 3.954 3.954 4.401 -0.447 RESID 79 (L): C 177.367 177.367 178.971 -1.604 RESID 79 (L): CA 58.504 58.504 57.504 1.000 RESID 79 (L): CB 42.886 42.886 41.095 1.791 RESID 79 (L): H 7.466 7.466 7.686 -0.220 RESID 80 (A): N 120.470 120.470 120.297 0.173 RESID 80 (A): HA 3.888 3.888 4.024 -0.136 RESID 80 (A): C 179.939 179.939 179.190 0.749 RESID 80 (A): CA 55.490 55.490 55.520 -0.030 RESID 80 (A): CB 17.610 17.610 18.326 -0.716 RESID 80 (A): H 8.279 8.279 8.435 -0.156 RESID 81 (K): N 116.408 116.408 118.704 -2.296 RESID 81 (K): HA 4.094 4.094 4.060 0.034 RESID 81 (K): C 179.920 179.920 178.537 1.383 RESID 81 (K): CA 58.915 58.915 58.509 0.406 RESID 81 (K): CB 32.337 32.337 32.142 0.195 RESID 81 (K): H 7.798 7.798 7.528 0.270 RESID 82 (F): N 121.199 121.199 117.497 3.702 RESID 82 (F): HA 4.035 4.035 4.250 -0.215 RESID 82 (F): C 177.254 177.254 177.769 -0.515 RESID 82 (F): CA 61.449 61.449 61.680 -0.231 RESID 82 (F): CB 38.913 38.913 39.373 -0.460 RESID 82 (F): H 8.489 8.489 7.631 0.858 RESID 83 (Y): N 114.176 114.176 114.307 -0.131 RESID 83 (Y): HA 4.404 4.404 4.538 -0.134 RESID 83 (Y): C 173.368 173.368 175.753 -2.385 RESID 83 (Y): CA 59.600 59.600 58.896 0.704 RESID 83 (Y): CB 39.050 39.050 39.488 -0.438 RESID 83 (Y): H 7.634 7.634 8.032 -0.398 RESID 84 (S): N 114.910 114.910 114.099 0.811 RESID 84 (S): HA 4.020 4.020 4.347 -0.327 RESID 84 (S): C 173.518 173.518 174.071 -0.553 RESID 84 (S): CA 58.367 58.367 58.922 -0.555 RESID 84 (S): CB 61.244 61.244 62.086 -0.842 RESID 84 (S): H 7.674 7.674 7.883 -0.209 RESID 85 (V): N 120.291 120.291 115.233 5.058 RESID 85 (V): HA 3.957 3.957 4.422 -0.465 RESID 85 (V): C 174.171 174.171 174.833 -0.662 RESID 85 (V): CA 59.326 59.326 60.059 -0.733 RESID 85 (V): CB 33.296 33.296 31.296 2.000 RESID 85 (V): H 8.456 8.456 7.660 0.796 RESID 89 (Q): HA 4.356 4.356 4.108 0.248 RESID 89 (Q): C 179.299 179.299 176.552 2.747 RESID 89 (Q): CA 55.832 55.832 55.321 0.511 RESID 89 (Q): CB 29.255 29.255 29.087 0.168 RESID 90 (I): N 119.343 119.343 123.154 -3.811 RESID 90 (I): HA 4.062 4.062 4.047 0.015 RESID 90 (I): C 175.020 175.020 174.625 0.395 RESID 90 (I): CA 60.627 60.627 61.877 -1.250 RESID 90 (I): CB 38.365 38.365 37.868 0.497 RESID 90 (I): H 7.728 7.728 7.560 0.168 RESID 91 (V): N 127.979 127.979 129.316 -1.337 RESID 91 (V): HA 4.454 4.454 5.318 -0.864 RESID 91 (V): C 174.119 174.119 173.655 0.464 RESID 91 (V): CA 60.490 60.490 59.015 1.475 RESID 91 (V): CB 34.597 34.597 34.830 -0.233 RESID 91 (V): H 9.358 9.358 7.833 1.525 RESID 92 (V): N 127.153 127.153 127.849 -0.696 RESID 92 (V): HA 4.155 4.155 5.372 -1.217 RESID 92 (V): C 174.326 174.326 173.833 0.493 RESID 92 (V): CA 61.107 61.107 58.743 2.364 RESID 92 (V): CB 33.570 33.570 35.577 -2.007 RESID 92 (V): H 9.268 9.268 7.910 1.358 RESID 93 (I): N 128.894 128.894 128.491 0.403 RESID 93 (I): HA 5.000 5.000 4.604 0.396 RESID 93 (I): C 174.945 174.945 173.632 1.313 RESID 93 (I): CA 60.970 60.970 60.427 0.543 RESID 93 (I): CB 39.461 39.461 38.552 0.909 RESID 93 (I): H 9.198 9.198 8.214 0.984 RESID 94 (H): N 121.624 121.624 127.884 -6.260 RESID 94 (H): HA 5.424 5.424 4.983 0.441 RESID 94 (H): C 171.510 171.510 173.023 -1.513 RESID 94 (H): CA 54.188 54.188 54.662 -0.474 RESID 94 (H): CB 32.748 32.748 34.184 -1.436 RESID 94 (H): H 8.762 8.762 9.195 -0.433 RESID 95 (D): N 115.353 115.353 121.164 -5.811 RESID 95 (D): HA 5.104 5.104 5.061 0.043 RESID 95 (D): C 177.555 177.555 175.417 2.138 RESID 95 (D): CA 52.818 52.818 53.278 -0.459 RESID 95 (D): CB 42.064 42.064 41.576 0.488 RESID 95 (D): H 10.045 10.045 7.889 2.156 RESID 96 (E): N 125.562 125.562 119.499 6.063 RESID 96 (E): HA 5.234 5.234 4.799 0.435 RESID 96 (E): C 175.245 175.245 176.417 -1.172 RESID 96 (E): CA 54.599 54.599 55.139 -0.540 RESID 96 (E): CB 34.255 34.255 33.328 0.927 RESID 96 (E): H 9.100 9.100 8.599 0.501 RESID 97 (L): N 130.882 130.882 124.027 6.855 RESID 97 (L): HA 4.508 4.508 4.939 -0.431 RESID 97 (L): C 177.911 177.911 177.864 0.047 RESID 97 (L): CA 56.928 56.928 56.003 0.925 RESID 97 (L): CB 43.639 43.639 42.235 1.404 RESID 97 (L): H 8.774 8.774 8.761 0.013 RESID 98 (D): N 114.282 114.282 120.889 -6.607 RESID 98 (D): HA 4.465 4.465 4.303 0.162 RESID 98 (D): C 175.339 175.339 176.062 -0.723 RESID 98 (D): CA 55.969 55.969 57.506 -1.537 RESID 98 (D): CB 40.625 40.625 41.369 -0.744 RESID 98 (D): H 8.729 8.729 8.678 0.051 RESID 99 (I): N 116.163 116.163 111.649 4.514 RESID 99 (I): HA 3.886 3.886 4.453 -0.567 RESID 99 (I): C 174.044 174.044 174.783 -0.739 RESID 99 (I): CA 59.394 59.394 58.785 0.609 RESID 99 (I): CB 40.968 40.968 41.143 -0.175 RESID 99 (I): H 7.149 7.149 7.407 -0.258 RESID 100 (D): N 122.370 122.370 120.650 1.720 RESID 100 (D): HA 4.301 4.301 4.415 -0.114 RESID 100 (D): C 175.321 175.321 175.899 -0.578 RESID 100 (D): CA 55.216 55.216 52.501 2.715 RESID 100 (D): CB 41.584 41.584 42.203 -0.619 RESID 100 (D): H 8.109 8.109 8.293 -0.184 RESID 101 (F): N 119.674 119.674 116.943 2.731 RESID 101 (F): HA 4.033 4.033 4.197 -0.164 RESID 101 (F): C 176.654 176.654 177.101 -0.447 RESID 101 (F): CA 59.463 59.463 59.952 -0.489 RESID 101 (F): CB 39.324 39.324 38.039 1.285 RESID 101 (F): H 8.598 8.598 8.516 0.082 RESID 102 (G): N 116.800 116.800 112.495 4.305 RESID 102 (G): C 172.749 172.749 174.770 -2.021 RESID 102 (G): CA 45.215 45.215 44.998 0.217 RESID 102 (G): H 8.550 8.550 8.853 -0.303 RESID 103 (R): N 118.304 118.304 121.925 -3.621 RESID 103 (R): HA 4.538 4.538 4.665 -0.127 RESID 103 (R): C 175.114 175.114 175.030 0.084 RESID 103 (R): CA 54.736 54.736 54.352 0.384 RESID 103 (R): CB 31.310 31.310 28.690 2.620 RESID 103 (R): H 7.730 7.730 7.750 -0.020 RESID 104 (I): N 122.440 122.440 120.890 1.550 RESID 104 (I): HA 4.971 4.971 5.169 -0.198 RESID 104 (I): C 175.884 175.884 175.436 0.448 RESID 104 (I): CA 59.805 59.805 58.867 0.938 RESID 104 (I): CB 40.968 40.968 39.623 1.345 RESID 104 (I): H 8.687 8.687 7.893 0.794 RESID 105 (R): N 124.391 124.391 125.430 -1.039 RESID 105 (R): HA 4.902 4.902 4.701 0.201 RESID 105 (R): C 174.157 174.157 174.328 -0.171 RESID 105 (R): CA 51.914 51.914 54.778 -2.864 RESID 105 (R): CB 34.597 34.597 34.084 0.513 RESID 105 (R): H 9.025 9.025 9.002 0.023 RESID 106 (L): N 123.612 123.612 122.375 1.237 RESID 106 (L): HA 5.531 5.531 4.928 0.603 RESID 106 (L): C 178.303 178.303 176.236 2.067 RESID 106 (L): CA 53.161 53.161 54.168 -1.007 RESID 106 (L): CB 45.420 45.420 43.059 2.361 RESID 106 (L): H 11.263 11.263 8.534 2.729 RESID 107 (K): HA 4.076 4.076 4.623 -0.547 RESID 107 (K): C 175.241 175.241 174.693 0.548 RESID 107 (K): CA 56.419 56.419 53.655 2.764 RESID 107 (K): CB 38.913 38.913 37.373 1.540 RESID 108 (L): N 125.733 125.733 120.578 5.155 RESID 108 (L): HA 4.663 4.663 4.503 0.160 RESID 108 (L): C 176.152 176.152 176.330 -0.178 RESID 108 (L): CA 54.325 54.325 54.607 -0.282 RESID 108 (L): CB 42.374 42.374 40.311 2.063 RESID 108 (L): H 8.488 8.488 8.680 -0.192 RESID 109 (G): N 113.088 113.088 110.905 2.183 RESID 109 (G): C 171.829 171.829 172.778 -0.949 RESID 109 (G): CA 44.461 44.461 45.199 -0.738 RESID 109 (G): H 7.427 7.427 7.545 -0.118 RESID 110 (G): N 102.747 102.747 106.065 -3.318 RESID 110 (G): C 174.538 174.538 174.349 0.189 RESID 110 (G): CA 44.050 44.050 44.693 -0.643 RESID 110 (G): H 7.685 7.685 8.344 -0.659 RESID 111 (G): N 117.376 117.376 106.993 10.383 RESID 111 (G): C 172.020 172.020 173.369 -1.349 RESID 111 (G): CA 43.845 43.845 44.567 -0.722 RESID 111 (G): H 8.252 8.252 7.924 0.328 RESID 112 (E): HA 4.194 4.194 4.638 -0.444 RESID 112 (E): C 177.997 177.997 175.889 2.108 RESID 112 (E): CA 57.202 57.202 55.844 1.358 RESID 112 (E): CB 29.489 29.489 32.920 -3.431 RESID 113 (G): N 110.029 110.029 107.888 2.141 RESID 113 (G): C 175.583 175.583 174.302 1.281 RESID 113 (G): CA 46.996 46.996 44.077 2.919 RESID 113 (G): H 8.638 8.638 8.156 0.482 RESID 114 (G): N 107.830 107.830 113.332 -5.502 RESID 114 (G): C 173.838 173.838 175.315 -1.477 RESID 114 (G): CA 45.352 45.352 45.463 -0.111 RESID 114 (G): H 8.579 8.579 8.437 0.142 RESID 115 (H): N 122.890 122.890 119.269 3.621 RESID 115 (H): HA 4.703 4.703 4.046 0.657 RESID 115 (H): C 176.520 176.520 176.543 -0.023 RESID 115 (H): CA 57.956 57.956 60.297 -2.341 RESID 115 (H): CB 32.405 32.405 29.778 2.627 RESID 115 (H): H 7.830 7.830 8.486 -0.656 RESID 116 (N): HA 4.296 4.296 4.518 -0.222 RESID 116 (N): C 178.246 178.246 178.082 0.164 RESID 116 (N): CA 56.380 56.380 56.392 -0.012 RESID 116 (N): CB 36.721 36.721 37.460 -0.739 RESID 117 (G): N 113.570 113.570 107.852 5.718 RESID 117 (G): C 175.114 175.114 176.213 -1.099 RESID 117 (G): CA 47.407 47.407 46.574 0.833 RESID 117 (G): H 9.245 9.245 7.770 1.475 RESID 118 (L): N 123.746 123.746 121.780 1.966 RESID 118 (L): HA 3.836 3.836 4.002 -0.166 RESID 118 (L): C 179.150 179.150 178.610 0.540 RESID 118 (L): CA 58.093 58.093 56.958 1.135 RESID 118 (L): CB 42.338 42.338 42.038 0.299 RESID 118 (L): H 8.133 8.133 7.365 0.768 RESID 119 (R): N 117.495 117.495 118.379 -0.884 RESID 119 (R): HA 4.061 4.061 4.155 -0.094 RESID 119 (R): C 178.400 178.400 178.025 0.375 RESID 119 (R): CA 59.737 59.737 58.042 1.695 RESID 119 (R): CB 30.488 30.488 29.142 1.346 RESID 119 (R): H 8.234 8.234 8.652 -0.418 RESID 120 (S): N 112.769 112.769 115.453 -2.684 RESID 120 (S): HA 4.218 4.218 4.236 -0.018 RESID 120 (S): C 178.568 178.568 176.317 2.251 RESID 120 (S): CA 60.901 60.901 61.443 -0.542 RESID 120 (S): CB 63.367 63.367 62.935 0.432 RESID 120 (S): H 7.283 7.283 8.202 -0.919 RESID 121 (V): N 120.291 120.291 119.641 0.650 RESID 121 (V): HA 3.259 3.259 3.780 -0.521 RESID 121 (V): C 176.485 176.485 177.558 -1.073 RESID 121 (V): CA 68.094 68.094 65.109 2.985 RESID 121 (V): CB 31.584 31.584 30.952 0.632 RESID 121 (V): H 8.263 8.263 7.448 0.815 RESID 122 (A): N 120.702 120.702 123.281 -2.579 RESID 122 (A): HA 4.485 4.485 4.023 0.462 RESID 122 (A): C 181.178 181.178 179.515 1.663 RESID 122 (A): CA 55.284 55.284 54.958 0.326 RESID 122 (A): CB 18.569 18.569 18.495 0.074 RESID 122 (A): H 8.708 8.708 7.342 1.366 RESID 123 (S): N 113.198 113.198 113.501 -0.303 RESID 123 (S): HA 4.049 4.049 4.184 -0.135 RESID 123 (S): C 176.672 176.672 175.819 0.853 RESID 123 (S): CA 61.312 61.312 61.209 0.103 RESID 123 (S): CB 62.888 62.888 63.184 -0.296 RESID 123 (S): H 8.137 8.137 8.492 -0.355 RESID 124 (A): N 122.798 122.798 123.628 -0.830 RESID 124 (A): HA 4.136 4.136 4.115 0.021 RESID 124 (A): C 180.052 180.052 178.778 1.274 RESID 124 (A): CA 54.668 54.668 54.516 0.152 RESID 124 (A): CB 19.870 19.870 19.016 0.854 RESID 124 (A): H 7.692 7.692 7.805 -0.113 RESID 125 (L): N 114.359 114.359 114.634 -0.275 RESID 125 (L): HA 4.191 4.191 4.579 -0.388 RESID 125 (L): C 178.024 178.024 177.871 0.153 RESID 125 (L): CA 55.490 55.490 54.696 0.794 RESID 125 (L): CB 42.954 42.954 43.275 -0.321 RESID 125 (L): H 8.219 8.219 7.491 0.728 RESID 126 (G): N 106.746 106.746 108.076 -1.330 RESID 126 (G): C 173.124 173.124 173.928 -0.804 RESID 126 (G): CA 45.557 45.557 44.795 0.762 RESID 126 (G): H 7.910 7.910 8.139 -0.229 RESID 127 (T): N 112.372 112.372 114.804 -2.432 RESID 127 (T): HA 4.586 4.586 4.639 -0.053 RESID 127 (T): C 170.252 170.252 173.168 -2.916 RESID 127 (T): CA 59.463 59.463 60.240 -0.777 RESID 127 (T): CB 67.751 67.751 70.876 -3.125 RESID 127 (T): H 7.611 7.611 8.109 -0.498 RESID 128 (K): N 120.933 120.933 122.823 -1.890 RESID 128 (K): HA 4.314 4.314 4.610 -0.296 RESID 128 (K): C 178.400 178.400 175.594 2.806 RESID 128 (K): CA 56.038 56.038 55.238 0.800 RESID 128 (K): CB 32.748 32.748 32.434 0.314 RESID 128 (K): H 8.075 8.075 8.646 -0.571 RESID 129 (N): N 124.675 124.675 114.515 10.160 RESID 129 (N): HA 4.304 4.304 4.464 -0.160 RESID 129 (N): C 171.284 171.284 174.703 -3.419 RESID 129 (N): CA 54.120 54.120 53.997 0.123 RESID 129 (N): CB 37.063 37.063 36.746 0.317 RESID 129 (N): H 8.736 8.736 8.372 0.364 RESID 131 (H): HA 5.091 5.091 4.690 0.401 RESID 131 (H): C 175.397 175.397 173.321 2.076 RESID 131 (H): CA 60.148 60.148 55.798 4.350 RESID 131 (H): CB 30.967 30.967 31.062 -0.096 RESID 132 (R): N 119.440 119.440 124.191 -4.751 RESID 132 (R): HA 5.949 5.949 4.916 1.033 RESID 132 (R): C 174.945 174.945 173.808 1.137 RESID 132 (R): CA 55.558 55.558 54.894 0.664 RESID 132 (R): CB 32.679 32.679 34.747 -2.068 RESID 132 (R): H 9.525 9.525 8.827 0.698 RESID 133 (V): N 124.107 124.107 123.166 0.941 RESID 133 (V): HA 4.107 4.107 4.461 -0.354 RESID 133 (V): C 172.805 172.805 174.791 -1.986 RESID 133 (V): CA 62.477 62.477 61.716 0.761 RESID 133 (V): CB 32.405 32.405 33.207 -0.802 RESID 133 (V): H 8.669 8.669 8.936 -0.267 RESID 134 (R): N 123.782 123.782 127.632 -3.850 RESID 134 (R): HA 3.624 3.624 5.031 -1.407 RESID 134 (R): C 174.964 174.964 174.895 0.069 RESID 134 (R): CA 53.914 53.914 54.761 -0.847 RESID 134 (R): CB 32.063 32.063 31.870 0.193 RESID 134 (R): H 8.822 8.822 9.070 -0.248 RESID 135 (I): N 122.618 122.618 125.974 -3.356 RESID 135 (I): HA 4.300 4.300 4.291 0.009 RESID 135 (I): C 175.809 175.809 175.234 0.575 RESID 135 (I): CA 60.627 60.627 59.469 1.158 RESID 135 (I): CB 38.433 38.433 38.846 -0.413 RESID 135 (I): H 8.532 8.532 9.023 -0.491 RESID 136 (G): N 116.268 116.268 116.890 -0.622 RESID 136 (G): C 175.302 175.302 174.338 0.964 RESID 136 (G): CA 48.434 48.434 45.883 2.551 RESID 136 (G): H 9.240 9.240 8.736 0.504 RESID 137 (V): N 111.669 111.669 126.206 -14.537 RESID 137 (V): HA 5.195 5.195 4.262 0.933 RESID 137 (V): C 176.691 176.691 175.529 1.162 RESID 137 (V): CA 60.216 60.216 60.930 -0.714 RESID 137 (V): CB 33.844 33.844 32.576 1.268 RESID 137 (V): H 8.370 8.370 8.124 0.246 RESID 138 (G): N 111.577 111.577 109.079 2.498 RESID 138 (G): C 169.895 169.895 171.948 -2.053 RESID 138 (G): CA 45.489 45.489 44.135 1.355 RESID 138 (G): H 8.524 8.524 7.346 1.178 RESID 139 (R): N 112.983 112.983 117.940 -4.957 RESID 139 (R): HA 4.385 4.385 4.668 -0.283 RESID 139 (R): C 175.133 175.133 173.646 1.487 RESID 139 (R): CA 53.161 53.161 53.192 -0.031 RESID 139 (R): CB 29.666 29.666 31.432 -1.766 RESID 139 (R): H 7.603 7.603 8.052 -0.449 RESID 141 (P): HA 4.633 4.633 4.566 0.067 RESID 141 (P): C 176.503 176.503 176.651 -0.148 RESID 141 (P): CA 62.956 62.956 62.397 0.560 RESID 141 (P): CB 32.953 32.953 32.889 0.064 RESID 142 (G): N 107.144 107.144 111.274 -4.130 RESID 142 (G): C 175.076 175.076 174.114 0.962 RESID 142 (G): CA 44.530 44.530 45.523 -0.993 RESID 142 (G): H 8.228 8.228 8.045 0.183 RESID 143 (R): HA 4.265 4.265 4.548 -0.283 RESID 143 (R): C 175.848 175.848 176.044 -0.196 RESID 143 (R): CA 55.421 55.421 56.157 -0.736 RESID 143 (R): CB 29.118 29.118 30.899 -1.781 RESID 144 (K): N 121.850 121.850 120.119 1.731 RESID 144 (K): HA 4.059 4.059 4.475 -0.416 RESID 144 (K): C 175.152 175.152 175.005 0.147 RESID 144 (K): CA 56.312 56.312 54.722 1.590 RESID 144 (K): CB 32.611 32.611 34.334 -1.723 RESID 144 (K): H 7.542 7.542 7.759 -0.217 RESID 145 (D): N 126.413 126.413 121.032 5.381 RESID 145 (D): HA 4.703 4.703 4.696 0.007 RESID 145 (D): C 176.208 176.208 176.494 -0.286 RESID 145 (D): CA 52.339 52.339 52.706 -0.367 RESID 145 (D): CB 42.406 42.406 42.072 0.334 RESID 145 (D): H 8.507 8.507 8.505 0.002 RESID 146 (P): HA 4.673 4.673 4.492 0.181 RESID 146 (P): C 177.555 177.555 177.561 -0.006 RESID 146 (P): CA 65.628 65.628 65.326 0.302 RESID 146 (P): CB 32.542 32.542 31.838 0.704 RESID 147 (A): N 119.068 119.068 120.199 -1.131 RESID 147 (A): HA 3.996 3.996 3.973 0.023 RESID 147 (A): C 179.236 179.236 178.892 0.344 RESID 147 (A): CA 54.599 54.599 54.657 -0.058 RESID 147 (A): CB 18.363 18.363 18.418 -0.055 RESID 147 (A): H 8.161 8.161 8.272 -0.111 RESID 148 (A): N 118.488 118.488 119.925 -1.437 RESID 148 (A): HA 4.167 4.167 4.180 -0.013 RESID 148 (A): C 180.397 180.397 179.485 0.912 RESID 148 (A): CA 54.188 54.188 53.797 0.391 RESID 148 (A): CB 18.774 18.774 19.159 -0.385 RESID 148 (A): H 7.210 7.210 7.954 -0.744 RESID 149 (F): N 118.247 118.247 118.227 0.020 RESID 149 (F): HA 4.138 4.138 4.326 -0.188 RESID 149 (F): C 178.080 178.080 177.998 0.082 RESID 149 (F): CA 60.353 60.353 60.883 -0.530 RESID 149 (F): CB 40.831 40.831 38.693 2.138 RESID 149 (F): H 8.099 8.099 7.498 0.601 RESID 150 (V): N 107.786 107.786 120.109 -12.323 RESID 150 (V): HA 3.837 3.837 3.900 -0.063 RESID 150 (V): C 174.757 174.757 176.613 -1.856 RESID 150 (V): CA 63.847 63.847 64.701 -0.854 RESID 150 (V): CB 30.762 30.762 31.182 -0.420 RESID 150 (V): H 7.587 7.587 8.249 -0.662 RESID 151 (L): N 118.783 118.783 116.062 2.721 RESID 151 (L): HA 4.475 4.475 4.322 0.153 RESID 151 (L): C 174.926 174.926 175.826 -0.900 RESID 151 (L): CA 53.709 53.709 55.951 -2.242 RESID 151 (L): CB 41.036 41.036 42.175 -1.139 RESID 151 (L): H 6.914 6.914 7.509 -0.595 RESID 152 (E): N 118.356 118.356 114.899 3.457 RESID 152 (E): HA 4.325 4.325 4.592 -0.267 RESID 152 (E): C 175.752 175.752 174.788 0.964 RESID 152 (E): CA 54.599 54.599 55.189 -0.590 RESID 152 (E): CB 31.995 31.995 30.369 1.626 RESID 152 (E): H 6.823 6.823 7.546 -0.724 RESID 153 (N): N 116.805 116.805 122.275 -5.470 RESID 153 (N): HA 4.603 4.603 4.958 -0.355 RESID 153 (N): C 175.734 175.734 173.451 2.283 RESID 153 (N): CA 52.750 52.750 52.823 -0.073 RESID 153 (N): CB 38.844 38.844 40.869 -2.025 RESID 153 (N): H 8.064 8.064 8.689 -0.625 RESID 154 (F): N 116.744 116.744 121.914 -5.170 RESID 154 (F): HA 4.325 4.325 5.585 -1.260 RESID 154 (F): C 177.142 177.142 174.261 2.881 RESID 154 (F): CA 60.148 60.148 55.828 4.320 RESID 154 (F): CB 38.776 38.776 41.359 -2.583 RESID 154 (F): H 7.410 7.410 8.215 -0.805 RESID 155 (T): N 113.714 113.714 118.669 -4.955 RESID 155 (T): HA 4.691 4.691 4.604 0.087 RESID 155 (T): C 174.870 174.870 174.353 0.517 RESID 155 (T): CA 61.648 61.648 61.208 0.440 RESID 155 (T): CB 70.697 70.697 72.171 -1.474 RESID 155 (T): H 9.356 9.356 9.475 -0.119 RESID 156 (A): N 122.937 122.937 129.454 -6.517 RESID 156 (A): HA 4.339 4.339 4.082 0.257 RESID 156 (A): C 180.132 180.132 179.005 1.127 RESID 156 (A): CA 56.106 56.106 54.999 1.107 RESID 156 (A): CB 17.952 17.952 18.500 -0.548 RESID 156 (A): H 8.931 8.931 8.844 0.087 RESID 157 (A): N 118.892 118.892 120.303 -1.411 RESID 157 (A): HA 4.167 4.167 4.034 0.133 RESID 157 (A): C 181.009 181.009 179.200 1.809 RESID 157 (A): CA 54.668 54.668 54.289 0.379 RESID 157 (A): CB 18.500 18.500 18.344 0.156 RESID 157 (A): H 8.248 8.248 8.258 -0.010 RESID 158 (E): N 118.304 118.304 116.597 1.707 RESID 158 (E): HA 3.778 3.778 4.379 -0.601 RESID 158 (E): C 179.920 179.920 179.132 0.788 RESID 158 (E): CA 58.298 58.298 58.199 0.099 RESID 158 (E): CB 30.762 30.762 29.542 1.220 RESID 158 (E): H 7.486 7.486 7.754 -0.268 RESID 159 (R): N 118.363 118.363 119.916 -1.553 RESID 159 (R): HA 3.703 3.703 4.183 -0.480 RESID 159 (R): C 177.793 177.793 178.319 -0.526 RESID 159 (R): CA 59.763 59.763 57.273 2.490 RESID 159 (R): CB 30.419 30.419 29.351 1.068 RESID 159 (R): H 9.117 9.117 7.615 1.502 RESID 160 (A): N 118.334 118.334 121.855 -3.521 RESID 160 (A): HA 4.182 4.182 4.248 -0.066 RESID 160 (A): C 178.512 178.512 177.929 0.583 RESID 160 (A): CA 54.325 54.325 54.400 -0.075 RESID 160 (A): CB 18.774 18.774 18.326 0.448 RESID 160 (A): H 7.227 7.227 7.597 -0.370 RESID 161 (E): N 114.910 114.910 115.487 -0.577 RESID 161 (E): HA 4.543 4.543 4.380 0.163 RESID 161 (E): C 177.085 177.085 177.837 -0.752 RESID 161 (E): CA 56.243 56.243 56.595 -0.352 RESID 161 (E): CB 31.926 31.926 29.703 2.223 RESID 161 (E): H 7.705 7.705 7.566 0.139 RESID 162 (V): N 120.126 120.126 121.362 -1.236 RESID 162 (V): HA 4.153 4.153 3.790 0.363 RESID 162 (V): C 173.208 173.208 175.398 -2.190 RESID 162 (V): CA 68.779 68.779 69.050 -0.271 RESID 162 (V): CB 30.214 30.214 29.144 1.070 RESID 162 (V): H 7.509 7.509 7.331 0.178 RESID 163 (P): HA 4.158 4.158 4.232 -0.074 RESID 163 (P): C 179.146 179.146 178.630 0.516 RESID 163 (P): CA 66.724 66.724 66.411 0.313 RESID 163 (P): CB 30.762 30.762 31.013 -0.251 RESID 164 (T): N 113.503 113.503 114.251 -0.748 RESID 164 (T): HA 4.295 4.295 4.010 0.285 RESID 164 (T): C 175.696 175.696 176.395 -0.699 RESID 164 (T): CA 66.244 66.244 66.497 -0.253 RESID 164 (T): CB 68.710 68.710 68.363 0.347 RESID 164 (T): H 7.260 7.260 7.971 -0.711 RESID 165 (I): N 124.266 124.266 121.859 2.407 RESID 165 (I): HA 3.725 3.725 3.620 0.105 RESID 165 (I): C 177.949 177.949 177.800 0.149 RESID 165 (I): CA 65.148 65.148 65.423 -0.275 RESID 165 (I): CB 38.433 38.433 37.656 0.777 RESID 165 (I): H 7.781 7.781 7.941 -0.160 RESID 166 (V): N 117.723 117.723 118.956 -1.233 RESID 166 (V): HA 3.511 3.511 3.522 -0.011 RESID 166 (V): C 178.062 178.062 178.348 -0.286 RESID 166 (V): CA 66.792 66.792 66.308 0.484 RESID 166 (V): CB 31.378 31.378 30.784 0.594 RESID 166 (V): H 8.605 8.605 8.400 0.205 RESID 167 (E): N 119.572 119.572 117.833 1.739 RESID 167 (E): HA 3.843 3.843 3.974 -0.131 RESID 167 (E): C 179.000 179.000 179.500 -0.500 RESID 167 (E): CA 59.805 59.805 58.952 0.853 RESID 167 (E): CB 29.186 29.186 28.939 0.247 RESID 167 (E): H 7.408 7.408 7.643 -0.235 RESID 168 (Q): N 118.334 118.334 119.424 -1.090 RESID 168 (Q): HA 3.967 3.967 3.973 -0.006 RESID 168 (Q): C 179.038 179.038 177.713 1.325 RESID 168 (Q): CA 59.463 59.463 57.642 1.821 RESID 168 (Q): CB 28.912 28.912 28.087 0.825 RESID 168 (Q): H 8.298 8.298 7.515 0.783 RESID 169 (A): N 123.008 123.008 121.166 1.842 RESID 169 (A): HA 4.062 4.062 3.935 0.127 RESID 169 (A): C 180.408 180.408 178.651 1.757 RESID 169 (A): CA 55.216 55.216 54.550 0.666 RESID 169 (A): CB 19.185 19.185 18.204 0.981 RESID 169 (A): H 9.106 9.106 7.890 1.216 RESID 170 (A): N 125.275 125.275 121.678 3.597 RESID 170 (A): HA 3.930 3.930 3.909 0.021 RESID 170 (A): C 178.831 178.831 178.837 -0.006 RESID 170 (A): CA 55.969 55.969 54.944 1.025 RESID 170 (A): CB 17.130 17.130 18.108 -0.979 RESID 170 (A): H 8.364 8.364 7.611 0.753 RESID 171 (D): N 120.702 120.702 118.877 1.825 RESID 171 (D): HA 4.253 4.253 4.344 -0.091 RESID 171 (D): C 179.507 179.507 177.838 1.669 RESID 171 (D): CA 57.887 57.887 57.016 0.871 RESID 171 (D): CB 39.735 39.735 40.954 -1.219 RESID 171 (D): H 8.656 8.656 7.653 1.003 RESID 172 (A): N 122.759 122.759 121.699 1.060 RESID 172 (A): HA 3.940 3.940 4.158 -0.218 RESID 172 (A): C 178.137 178.137 179.719 -1.582 RESID 172 (A): CA 55.010 55.010 54.685 0.325 RESID 172 (A): CB 19.870 19.870 18.415 1.455 RESID 172 (A): H 9.380 9.380 7.366 2.014 RESID 173 (T): N 115.154 115.154 114.073 1.081 RESID 173 (T): HA 4.430 4.430 3.911 0.519 RESID 173 (T): C 175.940 175.940 176.852 -0.912 RESID 173 (T): CA 68.162 68.162 66.990 1.172 RESID 173 (T): CB 68.162 68.162 68.503 -0.341 RESID 173 (T): H 7.811 7.811 8.296 -0.485 RESID 174 (E): N 118.915 118.915 119.978 -1.063 RESID 174 (E): HA 3.644 3.644 4.059 -0.415 RESID 174 (E): C 178.475 178.475 178.268 0.207 RESID 174 (E): CA 61.381 61.381 58.851 2.530 RESID 174 (E): CB 30.214 30.214 29.179 1.035 RESID 174 (E): H 7.832 7.832 7.962 -0.130 RESID 175 (L): N 119.457 119.457 120.562 -1.105 RESID 175 (L): HA 3.949 3.949 4.143 -0.194 RESID 175 (L): C 178.268 178.268 178.069 0.199 RESID 175 (L): CA 58.230 58.230 57.471 0.759 RESID 175 (L): CB 42.475 42.475 41.843 0.632 RESID 175 (L): H 8.144 8.144 7.658 0.486 RESID 176 (L): N 120.413 120.413 118.917 1.496 RESID 176 (L): HA 3.591 3.591 4.172 -0.581 RESID 176 (L): C 177.799 177.799 178.987 -1.188 RESID 176 (L): CA 58.093 58.093 58.486 -0.393 RESID 176 (L): CB 41.721 41.721 41.517 0.204 RESID 176 (L): H 7.970 7.970 7.568 0.402 RESID 177 (I): N 115.277 115.277 118.237 -2.960 RESID 177 (I): HA 3.927 3.927 3.854 0.073 RESID 177 (I): C 177.123 177.123 177.415 -0.292 RESID 177 (I): CA 65.148 65.148 61.956 3.192 RESID 177 (I): CB 38.433 38.433 36.882 1.551 RESID 177 (I): H 7.576 7.576 7.450 0.126 RESID 178 (A): N 118.887 118.887 122.077 -3.190 RESID 178 (A): HA 5.021 5.021 4.032 0.989 RESID 178 (A): C 179.901 179.901 178.922 0.979 RESID 178 (A): CA 54.668 54.668 54.318 0.350 RESID 178 (A): CB 20.624 20.624 19.332 1.292 RESID 178 (A): H 8.237 8.237 8.170 0.067 RESID 179 (Q): N 112.225 112.225 115.392 -3.167 RESID 179 (Q): HA 4.440 4.440 4.728 -0.288 RESID 179 (Q): C 177.254 177.254 176.627 0.627 RESID 179 (Q): CA 55.627 55.627 55.789 -0.162 RESID 179 (Q): CB 30.762 30.762 31.191 -0.429 RESID 179 (Q): H 8.646 8.646 8.450 0.196 RESID 180 (G): N 109.528 109.528 106.296 3.232 RESID 180 (G): C 173.095 173.095 173.196 -0.101 RESID 180 (G): CA 43.845 43.845 45.516 -1.671 RESID 180 (G): H 7.811 7.811 7.849 -0.038 RESID 181 (L): HA 3.712 3.712 4.594 -0.882 RESID 181 (L): C 177.257 177.257 177.968 -0.711 RESID 181 (L): CA 59.463 59.463 56.620 2.842 RESID 181 (L): CB 42.612 42.612 41.633 0.979 RESID 182 (E): N 116.836 116.836 120.532 -3.696 RESID 182 (E): HA 4.227 4.227 4.147 0.080 RESID 182 (E): C 176.406 176.406 177.109 -0.703 RESID 182 (E): CA 61.723 61.723 60.650 1.073 RESID 182 (E): CB 26.720 26.720 27.014 -0.294 RESID 182 (E): H 8.909 8.909 8.928 -0.019 RESID 183 (P): HA 4.237 4.237 4.388 -0.151 RESID 183 (P): C 179.992 179.992 177.595 2.397 RESID 183 (P): CA 65.217 65.217 64.957 0.260 RESID 183 (P): CB 31.173 31.173 31.207 -0.034 RESID 184 (A): N 118.151 118.151 121.801 -3.650 RESID 184 (A): HA 3.835 3.835 4.024 -0.189 RESID 184 (A): C 179.526 179.526 179.329 0.197 RESID 184 (A): CA 55.490 55.490 54.867 0.623 RESID 184 (A): CB 18.158 18.158 18.623 -0.465 RESID 184 (A): H 7.350 7.350 7.692 -0.342 RESID 185 (Q): N 118.148 118.148 116.772 1.376 RESID 185 (Q): HA 3.006 3.006 3.972 -0.966 RESID 185 (Q): C 177.555 177.555 178.210 -0.655 RESID 185 (Q): CA 58.983 58.983 59.062 -0.079 RESID 185 (Q): CB 28.775 28.775 28.163 0.612 RESID 185 (Q): H 8.848 8.848 8.684 0.164 RESID 186 (N): N 115.032 115.032 119.238 -4.206 RESID 186 (N): HA 4.161 4.161 4.745 -0.584 RESID 186 (N): C 177.160 177.160 177.974 -0.814 RESID 186 (N): CA 56.038 56.038 56.292 -0.254 RESID 186 (N): CB 38.228 38.228 38.381 -0.153 RESID 186 (N): H 7.537 7.537 7.588 -0.051 RESID 187 (T): N 114.421 114.421 116.748 -2.327 RESID 187 (T): HA 3.864 3.864 4.063 -0.199 RESID 187 (T): C 174.739 174.739 177.291 -2.552 RESID 187 (T): CA 65.422 65.422 65.415 0.007 RESID 187 (T): CB 69.532 69.532 69.050 0.482 RESID 187 (T): H 7.120 7.120 7.578 -0.458 RESID 188 (V): N 119.580 119.580 120.641 -1.061 RESID 188 (V): HA 4.385 4.385 4.002 0.383 RESID 188 (V): C 178.043 178.043 176.743 1.300 RESID 188 (V): CA 64.326 64.326 64.997 -0.671 RESID 188 (V): CB 31.858 31.858 31.765 0.094 RESID 188 (V): H 8.333 8.333 7.942 0.391 RESID 189 (H): N 115.949 115.949 115.108 0.841 RESID 189 (H): HA 4.670 4.670 4.626 0.044 RESID 189 (H): C 175.114 175.114 175.030 0.084 RESID 189 (H): CA 56.312 56.312 56.046 0.266 RESID 189 (H): CB 27.474 27.474 29.494 -2.020 RESID 189 (H): H 8.674 8.674 7.553 1.121 RESID 190 (A): N 120.346 120.346 120.884 -0.538 RESID 190 (A): HA 4.584 4.584 4.135 0.449 RESID 190 (A): C 177.906 177.906 176.908 0.998 RESID 190 (A): CA 51.791 51.791 52.147 -0.356 RESID 190 (A): CB 19.665 19.665 18.724 0.941 RESID 190 (A): H 6.983 6.983 7.350 -0.367 N HA C CA CB H RESID 3 (E): -10.842 -0.305 0.954 -0.796 1.245 -0.860 RESID 4 (P): ----- 0.209 -1.796 -0.669 2.691 ----- RESID 5 (L): -3.614 -0.141 -1.592 0.908 3.697 -0.301 RESID 6 (L): -2.180 0.488 -2.030 -1.163 2.846 -0.178 RESID 7 (V): -0.387 0.342 -0.586 -0.852 -0.437 0.480 RESID 8 (V): 4.243 0.044 0.713 1.095 0.642 0.958 RESID 9 (G): 4.426 ----- -1.375 0.627 ----- 0.812 RESID 10 (L): -2.790 0.300 -1.280 -0.919 0.431 -0.907 RESID 11 (G): -3.175 ----- -2.917 -0.266 ----- -0.973 RESID 12 (N): -1.053 -0.132 -0.210 0.021 3.831 1.003 RESID 13 (P): ----- 0.154 1.944 -0.509 -0.148 ----- RESID 14 (G): 5.861 ----- 2.576 2.460 ----- 1.322 RESID 16 (T): ----- 0.226 -0.445 -0.537 0.707 ----- RESID 17 (Y): -3.277 0.053 -0.184 -1.542 2.039 -1.169 RESID 18 (A): 1.134 0.095 0.339 1.799 1.871 -0.563 RESID 19 (K): -0.303 0.210 -0.986 -1.447 -0.460 0.990 RESID 20 (T): -3.734 -0.654 -0.056 1.515 2.143 -0.324 RESID 21 (R): -1.324 -0.694 0.561 4.589 0.585 -1.683 RESID 22 (H): -2.565 -0.599 -1.199 -4.069 0.069 0.354 RESID 23 (N): 0.410 -0.426 1.037 1.208 -0.040 -0.221 RESID 24 (L): 3.522 -0.056 0.151 2.102 3.812 0.147 RESID 25 (G): -4.170 ----- 1.213 1.607 ----- 1.157 RESID 26 (F): 0.182 0.002 0.173 -2.373 -1.834 -1.046 RESID 27 (M): -0.586 0.357 1.672 0.346 0.716 0.250 RESID 28 (V): 1.023 0.023 0.173 0.577 0.253 0.649 RESID 29 (A): 1.979 0.150 -0.073 0.590 -0.502 0.193 RESID 30 (D): 0.113 0.529 2.184 0.890 -1.050 1.087 RESID 31 (V): 7.400 -0.057 2.194 1.717 0.383 0.337 RESID 32 (L): 3.125 -0.305 0.207 0.681 2.413 1.071 RESID 33 (A): 1.276 -0.493 0.241 1.065 0.411 1.288 RESID 34 (G): 0.557 ----- 0.351 0.591 ----- -0.297 RESID 35 (R): 1.253 0.047 0.933 1.642 0.176 0.275 RESID 36 (I): 3.973 -0.334 0.318 2.824 0.494 0.327 RESID 37 (G): 0.386 ----- -0.347 0.754 ----- 0.741 RESID 38 (S): -4.505 0.051 -1.955 -1.349 1.789 -0.640 RESID 39 (A): -2.156 -0.401 1.406 -0.625 0.312 -0.160 RESID 40 (F): -2.184 -0.685 2.139 3.369 0.746 -0.433 RESID 41 (K): -0.318 0.481 1.690 0.045 1.435 0.573 RESID 42 (V): 3.122 -0.320 0.696 3.247 -0.407 0.450 RESID 43 (H): 3.241 -0.167 0.794 1.367 0.789 0.715 RESID 45 (K): ----- -0.004 0.324 1.412 -0.802 ----- RESID 46 (S): -1.901 0.090 -0.701 1.054 1.490 -0.725 RESID 47 (G): 3.660 ----- -0.395 0.258 ----- 0.306 RESID 48 (A): -1.791 -0.136 0.003 0.568 -1.050 0.067 RESID 49 (E): -1.113 0.095 0.706 -1.400 1.006 -0.049 RESID 50 (V): -5.277 0.705 1.166 -1.077 2.797 1.014 RESID 51 (V): -1.432 -0.338 -0.400 1.192 -0.128 0.100 RESID 52 (T): -8.466 0.133 -0.506 -1.962 1.579 -0.144 RESID 53 (G): -4.613 ----- -1.442 1.241 ----- -0.133 RESID 54 (R): -1.025 0.158 -0.188 -0.361 2.405 -0.158 RESID 55 (L): 2.541 -0.378 -1.937 0.208 2.636 0.977 RESID 56 (A): 3.069 0.033 0.463 -1.162 -0.303 -0.327 RESID 57 (G): -1.698 ----- -0.267 0.262 ----- -0.067 RESID 58 (T): 0.587 -0.143 -1.428 0.998 1.177 0.287 RESID 59 (S): 0.633 -0.197 -0.922 0.652 0.233 0.234 RESID 60 (V): -1.209 0.648 0.982 -0.680 2.801 -0.204 RESID 61 (V): 3.934 -0.063 -0.599 1.086 0.006 -0.356 RESID 62 (L): -0.625 0.338 0.551 0.262 0.970 0.438 RESID 63 (A): -3.747 0.752 -0.439 0.039 3.812 0.762 RESID 64 (K): -5.541 0.029 -0.139 -0.027 1.603 -0.219 RESID 65 (P): ----- 0.120 -1.460 -0.200 0.223 ----- RESID 66 (R): -0.111 -0.144 0.341 -1.244 0.559 0.628 RESID 67 (C): -1.131 0.245 -2.211 -1.808 1.123 -0.395 RESID 68 (Y): -3.142 0.231 0.276 1.317 -0.396 0.048 RESID 69 (M): 2.757 -0.012 -2.689 -0.706 0.798 -0.131 RESID 70 (N): ----- -0.228 -1.525 -0.877 -0.785 ----- RESID 71 (E): -1.715 0.555 -1.345 -2.348 1.975 0.388 RESID 72 (S): 0.822 0.538 0.549 1.950 1.271 -0.083 RESID 73 (G): 1.484 ----- -1.886 2.454 ----- 1.251 RESID 74 (R): -2.049 -0.005 -1.533 0.161 -0.301 0.518 RESID 75 (Q): -5.746 0.453 -1.519 -0.440 1.433 -0.623 RESID 76 (V): ----- -0.358 -1.252 2.141 1.921 ----- RESID 77 (G): -4.302 ----- 1.664 0.075 ----- 0.741 RESID 78 (P): ----- -0.182 0.818 0.153 0.830 ----- RESID 79 (L): -0.648 -0.447 -1.604 1.000 1.791 -0.220 RESID 80 (A): 0.173 -0.136 0.749 -0.030 -0.716 -0.156 RESID 81 (K): -2.296 0.034 1.383 0.406 0.195 0.270 RESID 82 (F): 3.702 -0.215 -0.515 -0.231 -0.460 0.858 RESID 83 (Y): -0.131 -0.134 -2.385 0.704 -0.438 -0.398 RESID 84 (S): 0.811 -0.327 -0.553 -0.555 -0.842 -0.209 RESID 85 (V): 5.058 -0.465 -0.662 -0.733 2.000 0.796 RESID 89 (Q): ----- 0.248 2.747 0.511 0.168 ----- RESID 90 (I): -3.811 0.015 0.395 -1.250 0.497 0.168 RESID 91 (V): -1.337 -0.864 0.464 1.475 -0.233 1.525 RESID 92 (V): -0.696 -1.217 0.493 2.364 -2.007 1.358 RESID 93 (I): 0.403 0.396 1.313 0.543 0.909 0.984 RESID 94 (H): -6.260 0.441 -1.513 -0.474 -1.436 -0.433 RESID 95 (D): -5.811 0.043 2.138 -0.459 0.488 2.156 RESID 96 (E): 6.063 0.435 -1.172 -0.540 0.927 0.501 RESID 97 (L): 6.855 -0.431 0.047 0.925 1.404 0.013 RESID 98 (D): -6.607 0.162 -0.723 -1.537 -0.744 0.051 RESID 99 (I): 4.514 -0.567 -0.739 0.609 -0.175 -0.258 RESID 100 (D): 1.720 -0.114 -0.578 2.715 -0.619 -0.184 RESID 101 (F): 2.731 -0.164 -0.447 -0.489 1.285 0.082 RESID 102 (G): 4.305 ----- -2.021 0.217 ----- -0.303 RESID 103 (R): -3.621 -0.127 0.084 0.384 2.620 -0.020 RESID 104 (I): 1.550 -0.198 0.448 0.938 1.345 0.794 RESID 105 (R): -1.039 0.201 -0.171 -2.864 0.513 0.023 RESID 106 (L): 1.237 0.603 2.067 -1.007 2.361 2.729 RESID 107 (K): ----- -0.547 0.548 2.764 1.540 ----- RESID 108 (L): 5.155 0.160 -0.178 -0.282 2.063 -0.192 RESID 109 (G): 2.183 ----- -0.949 -0.738 ----- -0.118 RESID 110 (G): -3.318 ----- 0.189 -0.643 ----- -0.659 RESID 111 (G): 10.383 ----- -1.349 -0.722 ----- 0.328 RESID 112 (E): ----- -0.444 2.108 1.358 -3.431 ----- RESID 113 (G): 2.141 ----- 1.281 2.919 ----- 0.482 RESID 114 (G): -5.502 ----- -1.477 -0.111 ----- 0.142 RESID 115 (H): 3.621 0.657 -0.023 -2.341 2.627 -0.656 RESID 116 (N): ----- -0.222 0.164 -0.012 -0.739 ----- RESID 117 (G): 5.718 ----- -1.099 0.833 ----- 1.475 RESID 118 (L): 1.966 -0.166 0.540 1.135 0.299 0.768 RESID 119 (R): -0.884 -0.094 0.375 1.695 1.346 -0.418 RESID 120 (S): -2.684 -0.018 2.251 -0.542 0.432 -0.919 RESID 121 (V): 0.650 -0.521 -1.073 2.985 0.632 0.815 RESID 122 (A): -2.579 0.462 1.663 0.326 0.074 1.366 RESID 123 (S): -0.303 -0.135 0.853 0.103 -0.296 -0.355 RESID 124 (A): -0.830 0.021 1.274 0.152 0.854 -0.113 RESID 125 (L): -0.275 -0.388 0.153 0.794 -0.321 0.728 RESID 126 (G): -1.330 ----- -0.804 0.762 ----- -0.229 RESID 127 (T): -2.432 -0.053 -2.916 -0.777 -3.125 -0.498 RESID 128 (K): -1.890 -0.296 2.806 0.800 0.314 -0.571 RESID 129 (N): 10.160 -0.160 -3.419 0.123 0.317 0.364 RESID 131 (H): ----- 0.401 2.076 4.350 -0.096 ----- RESID 132 (R): -4.751 1.033 1.137 0.664 -2.068 0.698 RESID 133 (V): 0.941 -0.354 -1.986 0.761 -0.802 -0.267 RESID 134 (R): -3.850 -1.407 0.069 -0.847 0.193 -0.248 RESID 135 (I): -3.356 0.009 0.575 1.158 -0.413 -0.491 RESID 136 (G): -0.622 ----- 0.964 2.551 ----- 0.504 RESID 137 (V): -14.537 0.933 1.162 -0.714 1.268 0.246 RESID 138 (G): 2.498 ----- -2.053 1.355 ----- 1.178 RESID 139 (R): -4.957 -0.283 1.487 -0.031 -1.766 -0.449 RESID 141 (P): ----- 0.067 -0.148 0.560 0.064 ----- RESID 142 (G): -4.130 ----- 0.962 -0.993 ----- 0.183 RESID 143 (R): ----- -0.283 -0.196 -0.736 -1.781 ----- RESID 144 (K): 1.731 -0.416 0.147 1.590 -1.723 -0.217 RESID 145 (D): 5.381 0.007 -0.286 -0.367 0.334 0.002 RESID 146 (P): ----- 0.181 -0.006 0.302 0.704 ----- RESID 147 (A): -1.131 0.023 0.344 -0.058 -0.055 -0.111 RESID 148 (A): -1.437 -0.013 0.912 0.391 -0.385 -0.744 RESID 149 (F): 0.020 -0.188 0.082 -0.530 2.138 0.601 RESID 150 (V): -12.323 -0.063 -1.856 -0.854 -0.420 -0.662 RESID 151 (L): 2.721 0.153 -0.900 -2.242 -1.139 -0.595 RESID 152 (E): 3.457 -0.267 0.964 -0.590 1.626 -0.724 RESID 153 (N): -5.470 -0.355 2.283 -0.073 -2.025 -0.625 RESID 154 (F): -5.170 -1.260 2.881 4.320 -2.583 -0.805 RESID 155 (T): -4.955 0.087 0.517 0.440 -1.474 -0.119 RESID 156 (A): -6.517 0.257 1.127 1.107 -0.548 0.087 RESID 157 (A): -1.411 0.133 1.809 0.379 0.156 -0.010 RESID 158 (E): 1.707 -0.601 0.788 0.099 1.220 -0.268 RESID 159 (R): -1.553 -0.480 -0.526 2.490 1.068 1.502 RESID 160 (A): -3.521 -0.066 0.583 -0.075 0.448 -0.370 RESID 161 (E): -0.577 0.163 -0.752 -0.352 2.223 0.139 RESID 162 (V): -1.236 0.363 -2.190 -0.271 1.070 0.178 RESID 163 (P): ----- -0.074 0.516 0.313 -0.251 ----- RESID 164 (T): -0.748 0.285 -0.699 -0.253 0.347 -0.711 RESID 165 (I): 2.407 0.105 0.149 -0.275 0.777 -0.160 RESID 166 (V): -1.233 -0.011 -0.286 0.484 0.594 0.205 RESID 167 (E): 1.739 -0.131 -0.500 0.853 0.247 -0.235 RESID 168 (Q): -1.090 -0.006 1.325 1.821 0.825 0.783 RESID 169 (A): 1.842 0.127 1.757 0.666 0.981 1.216 RESID 170 (A): 3.597 0.021 -0.006 1.025 -0.979 0.753 RESID 171 (D): 1.825 -0.091 1.669 0.871 -1.219 1.003 RESID 172 (A): 1.060 -0.218 -1.582 0.325 1.455 2.014 RESID 173 (T): 1.081 0.519 -0.912 1.172 -0.341 -0.485 RESID 174 (E): -1.063 -0.415 0.207 2.530 1.035 -0.130 RESID 175 (L): -1.105 -0.194 0.199 0.759 0.632 0.486 RESID 176 (L): 1.496 -0.581 -1.188 -0.393 0.204 0.402 RESID 177 (I): -2.960 0.073 -0.292 3.192 1.551 0.126 RESID 178 (A): -3.190 0.989 0.979 0.350 1.292 0.067 RESID 179 (Q): -3.167 -0.288 0.627 -0.162 -0.429 0.196 RESID 180 (G): 3.232 ----- -0.101 -1.671 ----- -0.038 RESID 181 (L): ----- -0.882 -0.711 2.842 0.979 ----- RESID 182 (E): -3.696 0.080 -0.703 1.073 -0.294 -0.019 RESID 183 (P): ----- -0.151 2.397 0.260 -0.034 ----- RESID 184 (A): -3.650 -0.189 0.197 0.623 -0.465 -0.342 RESID 185 (Q): 1.376 -0.966 -0.655 -0.079 0.612 0.164 RESID 186 (N): -4.206 -0.584 -0.814 -0.254 -0.153 -0.051 RESID 187 (T): -2.327 -0.199 -2.552 0.007 0.482 -0.458 RESID 188 (V): -1.061 0.383 1.300 -0.671 0.094 0.391 RESID 189 (H): 0.841 0.044 0.084 0.266 -2.020 1.121 RESID 190 (A): -0.538 0.449 0.998 -0.356 0.941 -0.367 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 163 Average Difference: 0.505 +/- 3.678 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 205 Average Difference: 0.056 +/- 0.465 ppm DATA CS_STAT_INFO C RMS: 1.271 ppm Count: 182 Average Difference: -0.001 +/- 1.275 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 182 Average Difference: -0.360 +/- 1.340 ppm DATA CS_STAT_INFO CB RMS: 1.391 ppm Count: 159 Average Difference: -0.474 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 163 Average Difference: -0.158 +/- 0.679 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 124.290 0.893 RESID 2 (A): HA 4.177 4.177 4.805 -0.628 RESID 2 (A): C 174.029 174.029 176.524 -2.495 RESID 2 (A): CA 51.859 51.859 51.622 0.237 RESID 2 (A): CB 19.596 19.596 20.147 -0.551 RESID 2 (A): H 8.096 8.096 8.340 -0.244 RESID 3 (E): N 113.075 113.075 119.792 -6.717 RESID 3 (E): HA 4.199 4.199 4.551 -0.352 RESID 3 (E): C 175.812 175.812 174.215 1.597 RESID 3 (E): CA 53.503 53.503 53.843 -0.340 RESID 3 (E): CB 31.584 31.584 29.970 1.614 RESID 3 (E): H 7.483 7.483 8.377 -0.894 RESID 4 (P): HA 4.775 4.775 4.815 -0.040 RESID 4 (P): C 174.213 174.213 176.556 -2.343 RESID 4 (P): CA 62.271 62.271 62.942 -0.671 RESID 4 (P): CB 34.529 34.529 31.796 2.733 RESID 5 (L): N 120.181 120.181 122.065 -1.884 RESID 5 (L): HA 4.300 4.300 4.733 -0.433 RESID 5 (L): C 174.926 174.926 175.977 -1.051 RESID 5 (L): CA 54.188 54.188 53.601 0.587 RESID 5 (L): CB 45.694 45.694 42.896 2.798 RESID 5 (L): H 7.953 7.953 7.830 0.123 RESID 6 (L): N 124.663 124.663 123.156 1.507 RESID 6 (L): HA 5.287 5.287 4.905 0.382 RESID 6 (L): C 173.293 173.293 175.610 -2.317 RESID 6 (L): CA 52.887 52.887 54.038 -1.151 RESID 6 (L): CB 45.694 45.694 43.654 2.040 RESID 6 (L): H 8.456 8.456 8.206 0.250 RESID 7 (V): N 128.364 128.364 128.461 -0.097 RESID 7 (V): HA 4.999 4.999 4.968 0.031 RESID 7 (V): C 174.006 174.006 174.912 -0.906 RESID 7 (V): CA 60.353 60.353 60.333 0.020 RESID 7 (V): CB 32.698 32.698 32.413 0.284 RESID 7 (V): H 9.456 9.456 9.278 0.178 RESID 8 (V): N 126.000 126.000 128.473 -2.473 RESID 8 (V): HA 5.054 5.054 4.487 0.567 RESID 8 (V): C 175.433 175.433 174.914 0.519 RESID 8 (V): CA 59.737 59.737 61.683 -1.946 RESID 8 (V): CB 35.556 35.556 32.287 3.269 RESID 8 (V): H 9.571 9.571 9.132 0.439 RESID 9 (G): N 112.757 112.757 115.054 -2.297 RESID 9 (G): C 171.378 171.378 172.221 -0.843 RESID 9 (G): CA 44.804 44.804 43.452 1.352 RESID 9 (G): H 8.692 8.692 8.799 -0.107 RESID 10 (L): N 119.466 119.466 125.638 -6.172 RESID 10 (L): HA 4.733 4.733 4.590 0.143 RESID 10 (L): C 175.715 175.715 176.098 -0.383 RESID 10 (L): CA 54.188 54.188 54.957 -0.769 RESID 10 (L): CB 42.543 42.543 42.620 -0.077 RESID 10 (L): H 7.147 7.147 8.622 -1.475 RESID 11 (G): N 109.192 109.192 112.002 -2.810 RESID 11 (G): C 170.233 170.233 173.024 -2.791 RESID 11 (G): CA 44.393 44.393 44.105 0.288 RESID 11 (G): H 7.281 7.281 8.237 -0.956 RESID 12 (N): N 115.701 115.701 116.717 -1.016 RESID 12 (N): HA 4.762 4.762 4.739 0.023 RESID 12 (N): C 173.746 173.746 173.495 0.251 RESID 12 (N): CA 49.941 49.941 50.873 -0.932 RESID 12 (N): CB 41.516 41.516 38.435 3.080 RESID 12 (N): H 8.946 8.946 8.025 0.921 RESID 13 (P): HA 4.415 4.415 4.591 -0.176 RESID 13 (P): C 177.498 177.498 176.596 0.902 RESID 13 (P): CA 62.254 62.254 62.867 -0.613 RESID 13 (P): CB 31.926 31.926 32.516 -0.590 RESID 14 (G): N 108.978 108.978 107.532 1.446 RESID 14 (G): C 174.878 174.878 172.833 2.045 RESID 14 (G): CA 47.133 47.133 44.193 2.940 RESID 14 (G): H 8.464 8.464 7.644 0.820 RESID 16 (T): HA 4.265 4.265 4.107 0.158 RESID 16 (T): C 175.848 175.848 176.295 -0.447 RESID 16 (T): CA 65.148 65.148 64.390 0.758 RESID 16 (T): CB 68.505 68.505 68.305 0.200 RESID 17 (Y): N 117.133 117.133 122.796 -5.663 RESID 17 (Y): HA 4.656 4.656 4.303 0.353 RESID 17 (Y): C 177.649 177.649 178.177 -0.528 RESID 17 (Y): CA 58.367 58.367 60.405 -2.038 RESID 17 (Y): CB 39.324 39.324 37.245 2.079 RESID 17 (Y): H 7.025 7.025 7.834 -0.809 RESID 18 (A): N 122.126 122.126 118.068 4.058 RESID 18 (A): HA 4.354 4.354 4.194 0.160 RESID 18 (A): C 178.212 178.212 177.692 0.520 RESID 18 (A): CA 55.627 55.627 53.644 1.983 RESID 18 (A): CB 19.939 19.939 18.149 1.790 RESID 18 (A): H 7.100 7.100 7.561 -0.461 RESID 19 (K): N 115.311 115.311 115.888 -0.577 RESID 19 (K): HA 4.683 4.683 4.675 0.008 RESID 19 (K): C 175.640 175.640 175.794 -0.154 RESID 19 (K): CA 54.942 54.942 54.824 0.118 RESID 19 (K): CB 32.063 32.063 32.662 -0.599 RESID 19 (K): H 8.648 8.648 7.740 0.908 RESID 20 (T): N 108.478 108.478 110.531 -2.053 RESID 20 (T): HA 4.392 4.392 5.069 -0.677 RESID 20 (T): C 175.752 175.752 175.629 0.123 RESID 20 (T): CA 60.970 60.970 59.438 1.532 RESID 20 (T): CB 72.932 72.932 71.970 0.962 RESID 20 (T): H 7.349 7.349 7.582 -0.233 RESID 21 (R): N 117.638 117.638 121.613 -3.975 RESID 21 (R): HA 3.706 3.706 4.236 -0.530 RESID 21 (R): C 177.480 177.480 177.607 -0.127 RESID 21 (R): CA 60.083 60.083 57.418 2.665 RESID 21 (R): CB 29.957 29.957 30.311 -0.354 RESID 21 (R): H 7.011 7.011 9.113 -2.102 RESID 22 (H): N 115.074 115.074 114.096 0.978 RESID 22 (H): HA 3.861 3.861 4.487 -0.626 RESID 22 (H): C 173.274 173.274 175.216 -1.942 RESID 22 (H): CA 53.434 53.434 57.856 -4.422 RESID 22 (H): CB 29.460 29.460 29.339 0.121 RESID 22 (H): H 8.162 8.162 8.601 -0.439 RESID 23 (N): N 116.439 116.439 119.104 -2.665 RESID 23 (N): HA 4.785 4.785 4.673 0.112 RESID 23 (N): C 177.104 177.104 175.459 1.645 RESID 23 (N): CA 53.024 53.024 53.243 -0.219 RESID 23 (N): CB 38.776 38.776 37.801 0.975 RESID 23 (N): H 7.730 7.730 7.704 0.026 RESID 24 (L): N 123.226 123.226 117.999 5.227 RESID 24 (L): HA 4.346 4.346 4.313 0.033 RESID 24 (L): C 178.681 178.681 178.194 0.487 RESID 24 (L): CA 59.531 59.531 57.007 2.525 RESID 24 (L): CB 43.982 43.982 40.418 3.564 RESID 24 (L): H 7.939 7.939 7.376 0.563 RESID 25 (G): N 104.146 104.146 107.961 -3.815 RESID 25 (G): C 176.635 176.635 175.339 1.296 RESID 25 (G): CA 48.640 48.640 47.066 1.573 RESID 25 (G): H 9.209 9.209 8.175 1.034 RESID 26 (F): N 123.654 123.654 122.440 1.214 RESID 26 (F): HA 4.120 4.120 4.291 -0.171 RESID 26 (F): C 177.498 177.498 176.176 1.322 RESID 26 (F): CA 58.778 58.778 60.876 -2.098 RESID 26 (F): CB 37.269 37.269 40.017 -2.748 RESID 26 (F): H 7.089 7.089 7.637 -0.548 RESID 27 (M): N 117.508 117.508 117.500 0.008 RESID 27 (M): HA 4.257 4.257 4.196 0.061 RESID 27 (M): C 179.977 179.977 178.682 1.295 RESID 27 (M): CA 59.839 59.839 57.615 2.224 RESID 27 (M): CB 33.377 33.377 31.627 1.750 RESID 27 (M): H 8.061 8.061 7.961 0.100 RESID 28 (V): N 119.068 119.068 117.574 1.494 RESID 28 (V): HA 3.622 3.622 3.830 -0.208 RESID 28 (V): C 177.818 177.818 177.205 0.613 RESID 28 (V): CA 65.970 65.970 65.212 0.758 RESID 28 (V): CB 32.063 32.063 31.836 0.227 RESID 28 (V): H 8.325 8.325 8.064 0.261 RESID 29 (A): N 123.327 123.327 121.400 1.927 RESID 29 (A): HA 4.028 4.028 3.976 0.052 RESID 29 (A): C 178.831 178.831 178.400 0.431 RESID 29 (A): CA 56.038 56.038 54.203 1.835 RESID 29 (A): CB 17.473 17.473 18.349 -0.875 RESID 29 (A): H 8.647 8.647 7.856 0.791 RESID 30 (D): N 118.148 118.148 118.802 -0.654 RESID 30 (D): HA 4.679 4.679 4.018 0.661 RESID 30 (D): C 180.089 180.089 178.094 1.995 RESID 30 (D): CA 58.161 58.161 57.328 0.833 RESID 30 (D): CB 39.666 39.666 40.441 -0.774 RESID 30 (D): H 8.574 8.574 8.014 0.560 RESID 31 (V): N 123.410 123.410 115.475 7.935 RESID 31 (V): HA 3.795 3.795 3.812 -0.017 RESID 31 (V): C 180.070 180.070 177.391 2.679 RESID 31 (V): CA 66.724 66.724 65.442 1.282 RESID 31 (V): CB 31.584 31.584 31.781 -0.197 RESID 31 (V): H 7.482 7.482 7.359 0.123 RESID 32 (L): N 121.772 121.772 117.431 4.341 RESID 32 (L): HA 3.866 3.866 4.238 -0.372 RESID 32 (L): C 178.249 178.249 178.487 -0.238 RESID 32 (L): CA 58.367 58.367 57.386 0.981 RESID 32 (L): CB 42.269 42.269 40.315 1.954 RESID 32 (L): H 8.785 8.785 7.406 1.379 RESID 33 (A): N 122.901 122.901 121.852 1.049 RESID 33 (A): HA 3.610 3.610 4.125 -0.515 RESID 33 (A): C 179.808 179.808 179.582 0.226 RESID 33 (A): CA 55.832 55.832 54.879 0.953 RESID 33 (A): CB 18.569 18.569 18.084 0.485 RESID 33 (A): H 8.711 8.711 7.496 1.215 RESID 34 (G): N 105.309 105.309 105.552 -0.243 RESID 34 (G): C 176.184 176.184 176.175 0.009 RESID 34 (G): CA 46.790 46.790 46.191 0.599 RESID 34 (G): H 7.665 7.665 7.588 0.077 RESID 35 (R): N 121.117 121.117 119.304 1.813 RESID 35 (R): HA 4.115 4.115 4.320 -0.205 RESID 35 (R): C 178.812 178.812 177.356 1.456 RESID 35 (R): CA 59.394 59.394 56.471 2.923 RESID 35 (R): CB 29.666 29.666 30.056 -0.390 RESID 35 (R): H 7.623 7.623 7.709 -0.086 RESID 36 (I): N 120.413 120.413 118.569 1.844 RESID 36 (I): HA 3.722 3.722 4.077 -0.355 RESID 36 (I): C 177.142 177.142 175.853 1.289 RESID 36 (I): CA 64.600 64.600 60.668 3.932 RESID 36 (I): CB 38.776 38.776 38.557 0.219 RESID 36 (I): H 7.950 7.950 7.549 0.401 RESID 37 (G): N 107.419 107.419 108.278 -0.859 RESID 37 (G): C 174.307 174.307 174.005 0.302 RESID 37 (G): CA 45.420 45.420 44.748 0.672 RESID 37 (G): H 8.305 8.305 7.516 0.789 RESID 38 (S): N 113.320 113.320 116.344 -3.024 RESID 38 (S): HA 4.683 4.683 4.836 -0.153 RESID 38 (S): C 171.472 171.472 172.779 -1.307 RESID 38 (S): CA 56.654 56.654 57.608 -0.954 RESID 38 (S): CB 66.244 66.244 66.411 -0.167 RESID 38 (S): H 7.101 7.101 7.731 -0.630 RESID 39 (A): N 123.838 123.838 125.754 -1.916 RESID 39 (A): HA 4.402 4.402 4.771 -0.369 RESID 39 (A): C 177.708 177.708 176.228 1.480 RESID 39 (A): CA 50.695 50.695 51.009 -0.314 RESID 39 (A): CB 20.624 20.624 21.479 -0.855 RESID 39 (A): H 8.032 8.032 8.447 -0.415 RESID 40 (F): N 118.117 118.117 119.636 -1.519 RESID 40 (F): HA 4.039 4.039 4.993 -0.954 RESID 40 (F): C 176.672 176.672 174.736 1.936 RESID 40 (F): CA 59.942 59.942 55.610 4.332 RESID 40 (F): CB 40.694 40.694 40.468 0.226 RESID 40 (F): H 8.066 8.066 8.484 -0.418 RESID 41 (K): N 120.915 120.915 120.116 0.799 RESID 41 (K): HA 4.762 4.762 4.613 0.149 RESID 41 (K): C 176.034 176.034 174.414 1.620 RESID 41 (K): CA 54.736 54.736 54.641 0.095 RESID 41 (K): CB 36.310 36.310 35.885 0.425 RESID 41 (K): H 8.593 8.593 8.552 0.041 RESID 42 (V): N 123.504 123.504 121.013 2.491 RESID 42 (V): HA 3.832 3.832 4.124 -0.292 RESID 42 (V): C 175.377 175.377 174.804 0.573 RESID 42 (V): CA 64.874 64.874 61.005 3.869 RESID 42 (V): CB 31.926 31.926 32.557 -0.631 RESID 42 (V): H 8.707 8.707 8.646 0.061 RESID 43 (H): N 132.195 132.195 129.234 2.961 RESID 43 (H): HA 4.525 4.525 4.758 -0.233 RESID 43 (H): C 175.104 175.104 173.988 1.116 RESID 43 (H): CA 56.106 56.106 54.632 1.474 RESID 43 (H): CB 31.721 31.721 30.828 0.892 RESID 43 (H): H 9.354 9.354 8.393 0.961 RESID 45 (K): HA 3.940 3.940 3.843 0.097 RESID 45 (K): C 177.001 177.001 175.918 1.083 RESID 45 (K): CA 58.367 58.367 58.671 -0.304 RESID 45 (K): CB 32.200 32.200 31.135 1.065 RESID 46 (S): N 111.577 111.577 114.530 -2.953 RESID 46 (S): HA 4.414 4.414 4.199 0.215 RESID 46 (S): C 174.926 174.926 175.996 -1.070 RESID 46 (S): CA 60.011 60.011 57.707 2.304 RESID 46 (S): CB 65.354 65.354 63.279 2.075 RESID 46 (S): H 7.746 7.746 7.629 0.117 RESID 47 (G): N 112.402 112.402 109.875 2.527 RESID 47 (G): C 173.180 173.180 173.730 -0.550 RESID 47 (G): CA 45.215 45.215 44.816 0.399 RESID 47 (G): H 8.692 8.692 8.202 0.490 RESID 48 (A): N 120.322 120.322 123.126 -2.804 RESID 48 (A): HA 4.416 4.416 4.470 -0.054 RESID 48 (A): C 175.621 175.621 176.860 -1.239 RESID 48 (A): CA 51.585 51.585 50.929 0.656 RESID 48 (A): CB 19.802 19.802 20.991 -1.189 RESID 48 (A): H 7.740 7.740 8.168 -0.428 RESID 49 (E): N 116.907 116.907 123.569 -6.662 RESID 49 (E): HA 4.926 4.926 4.687 0.239 RESID 49 (E): C 176.184 176.184 176.076 0.108 RESID 49 (E): CA 55.558 55.558 56.796 -1.238 RESID 49 (E): CB 31.858 31.858 30.361 1.497 RESID 49 (E): H 8.262 8.262 8.242 0.020 RESID 50 (V): N 117.403 117.403 121.197 -3.794 RESID 50 (V): HA 5.840 5.840 5.483 0.357 RESID 50 (V): C 176.053 176.053 174.411 1.642 RESID 50 (V): CA 60.011 60.011 59.431 0.580 RESID 50 (V): CB 38.091 38.091 35.287 2.804 RESID 50 (V): H 9.223 9.223 9.032 0.191 RESID 51 (V): N 125.278 125.278 125.045 0.233 RESID 51 (V): HA 4.151 4.151 4.581 -0.430 RESID 51 (V): C 173.706 173.706 174.557 -0.851 RESID 51 (V): CA 61.449 61.449 60.207 1.242 RESID 51 (V): CB 35.899 35.899 35.421 0.478 RESID 51 (V): H 9.266 9.266 8.808 0.458 RESID 52 (T): N 115.674 115.674 122.067 -6.393 RESID 52 (T): HA 5.168 5.168 4.994 0.174 RESID 52 (T): C 173.669 173.669 174.549 -0.880 RESID 52 (T): CA 58.709 58.709 60.595 -1.886 RESID 52 (T): CB 70.628 70.628 68.935 1.693 RESID 52 (T): H 8.243 8.243 8.382 -0.139 RESID 53 (G): N 108.122 108.122 111.872 -3.750 RESID 53 (G): C 170.721 170.721 171.670 -0.949 RESID 53 (G): CA 45.489 45.489 44.571 0.918 RESID 53 (G): H 7.908 7.908 8.562 -0.654 RESID 54 (R): N 120.750 120.750 120.197 0.553 RESID 54 (R): HA 5.105 5.105 4.994 0.111 RESID 54 (R): C 175.095 175.095 175.115 -0.020 RESID 54 (R): CA 55.010 55.010 54.985 0.025 RESID 54 (R): CB 32.474 32.474 31.498 0.976 RESID 54 (R): H 8.379 8.379 8.463 -0.084 RESID 55 (L): N 123.787 123.787 126.083 -2.296 RESID 55 (L): HA 4.427 4.427 4.633 -0.206 RESID 55 (L): C 175.058 175.058 177.314 -2.256 RESID 55 (L): CA 53.572 53.572 53.964 -0.392 RESID 55 (L): CB 45.968 45.968 42.700 3.268 RESID 55 (L): H 8.777 8.777 8.058 0.719 RESID 56 (A): N 127.548 127.548 128.692 -1.144 RESID 56 (A): HA 3.930 3.930 3.980 -0.050 RESID 56 (A): C 177.855 177.855 176.785 1.070 RESID 56 (A): CA 53.092 53.092 53.717 -0.625 RESID 56 (A): CB 17.610 17.610 17.610 -0.000 RESID 56 (A): H 9.275 9.275 9.165 0.110 RESID 57 (G): N 103.215 103.215 107.289 -4.074 RESID 57 (G): C 174.157 174.157 174.140 0.017 RESID 57 (G): CA 45.694 45.694 45.137 0.557 RESID 57 (G): H 8.507 8.507 8.459 0.048 RESID 58 (T): N 119.802 119.802 119.148 0.654 RESID 58 (T): HA 4.411 4.411 4.315 0.096 RESID 58 (T): C 172.711 172.711 173.679 -0.968 RESID 58 (T): CA 62.134 62.134 62.630 -0.496 RESID 58 (T): CB 71.313 71.313 69.484 1.830 RESID 58 (T): H 8.017 8.017 7.896 0.121 RESID 59 (S): N 122.901 122.901 119.234 3.667 RESID 59 (S): HA 4.492 4.492 4.956 -0.464 RESID 59 (S): C 173.537 173.537 173.963 -0.426 RESID 59 (S): CA 59.600 59.600 57.742 1.858 RESID 59 (S): CB 63.367 63.367 63.869 -0.502 RESID 59 (S): H 9.013 9.013 8.439 0.574 RESID 60 (V): N 119.354 119.354 120.357 -1.003 RESID 60 (V): HA 5.060 5.060 5.074 -0.014 RESID 60 (V): C 174.926 174.926 173.994 0.932 RESID 60 (V): CA 59.326 59.326 59.306 0.020 RESID 60 (V): CB 36.378 36.378 35.474 0.904 RESID 60 (V): H 8.836 8.836 9.171 -0.335 RESID 61 (V): N 124.480 124.480 121.736 2.744 RESID 61 (V): HA 4.165 4.165 4.464 -0.299 RESID 61 (V): C 173.218 173.218 174.493 -1.275 RESID 61 (V): CA 61.929 61.929 60.822 1.107 RESID 61 (V): CB 32.474 32.474 32.818 -0.344 RESID 61 (V): H 8.507 8.507 8.855 -0.348 RESID 62 (L): N 129.499 129.499 130.368 -0.869 RESID 62 (L): HA 5.472 5.472 4.914 0.558 RESID 62 (L): C 175.095 175.095 174.515 0.580 RESID 62 (L): CA 52.750 52.750 53.102 -0.352 RESID 62 (L): CB 44.872 44.872 42.721 2.151 RESID 62 (L): H 9.202 9.202 8.343 0.859 RESID 63 (A): N 126.661 126.661 130.325 -3.664 RESID 63 (A): HA 5.872 5.872 5.555 0.317 RESID 63 (A): C 175.583 175.583 175.332 0.251 RESID 63 (A): CA 50.284 50.284 50.140 0.144 RESID 63 (A): CB 25.556 25.556 22.844 2.712 RESID 63 (A): H 9.567 9.567 9.306 0.261 RESID 64 (K): N 117.967 117.967 120.731 -2.764 RESID 64 (K): HA 5.000 5.000 5.591 -0.591 RESID 64 (K): C 174.057 174.057 173.592 0.465 RESID 64 (K): CA 53.298 53.298 52.833 0.465 RESID 64 (K): CB 34.734 34.734 34.176 0.558 RESID 64 (K): H 8.422 8.422 8.977 -0.555 RESID 65 (P): HA 4.534 4.534 4.820 -0.286 RESID 65 (P): C 174.946 174.946 176.904 -1.958 RESID 65 (P): CA 62.682 62.682 62.517 0.165 RESID 65 (P): CB 32.748 32.748 32.865 -0.117 RESID 66 (R): N 121.057 121.057 117.984 3.073 RESID 66 (R): HA 4.517 4.517 4.523 -0.006 RESID 66 (R): C 175.264 175.264 175.914 -0.650 RESID 66 (R): CA 54.942 54.942 55.134 -0.192 RESID 66 (R): CB 31.241 31.241 31.012 0.229 RESID 66 (R): H 9.377 9.377 8.273 1.104 RESID 67 (C): N 115.093 115.093 117.964 -2.871 RESID 67 (C): HA 4.706 4.706 4.425 0.281 RESID 67 (C): C 172.092 172.092 174.178 -2.086 RESID 67 (C): CA 54.325 54.325 58.272 -3.947 RESID 67 (C): CB 30.899 30.899 29.828 1.071 RESID 67 (C): H 7.303 7.303 7.559 -0.256 RESID 68 (Y): N 115.888 115.888 119.314 -3.426 RESID 68 (Y): HA 4.420 4.420 4.415 0.005 RESID 68 (Y): C 178.080 178.080 177.254 0.826 RESID 68 (Y): CA 59.874 59.874 57.095 2.779 RESID 68 (Y): CB 38.365 38.365 37.974 0.391 RESID 68 (Y): H 8.201 8.201 7.831 0.370 RESID 69 (M): N 119.802 119.802 116.216 3.586 RESID 69 (M): HA 4.137 4.137 4.051 0.086 RESID 69 (M): C 175.076 175.076 177.486 -2.410 RESID 69 (M): CA 58.641 58.641 58.488 0.153 RESID 69 (M): CB 33.090 33.090 32.149 0.941 RESID 69 (M): H 8.367 8.367 8.661 -0.294 RESID 70 (N): HA 4.295 4.295 4.491 -0.196 RESID 70 (N): C 175.274 175.274 177.319 -2.045 RESID 70 (N): CA 55.284 55.284 56.139 -0.855 RESID 70 (N): CB 37.474 37.474 38.652 -1.178 RESID 71 (E): N 117.111 117.111 117.683 -0.572 RESID 71 (E): HA 4.754 4.754 4.452 0.302 RESID 71 (E): C 176.823 176.823 177.491 -0.668 RESID 71 (E): CA 55.421 55.421 56.394 -0.973 RESID 71 (E): CB 31.036 31.036 30.042 0.994 RESID 71 (E): H 8.007 8.007 8.020 -0.013 RESID 72 (S): N 115.827 115.827 116.199 -0.372 RESID 72 (S): HA 4.726 4.726 4.169 0.557 RESID 72 (S): C 177.029 177.029 176.440 0.589 RESID 72 (S): CA 63.778 63.778 61.798 1.980 RESID 72 (S): CB 63.890 63.890 62.763 1.127 RESID 72 (S): H 7.703 7.703 7.794 -0.091 RESID 73 (G): N 109.887 109.887 107.583 2.304 RESID 73 (G): C 173.988 173.988 175.348 -1.360 RESID 73 (G): CA 48.434 48.434 45.931 2.503 RESID 73 (G): H 9.527 9.527 8.314 1.213 RESID 74 (R): N 119.068 119.068 119.312 -0.244 RESID 74 (R): HA 4.179 4.179 4.246 -0.067 RESID 74 (R): C 176.973 176.973 178.922 -1.949 RESID 74 (R): CA 58.024 58.024 57.338 0.686 RESID 74 (R): CB 29.666 29.666 30.017 -0.351 RESID 74 (R): H 8.207 8.207 7.471 0.736 RESID 75 (Q): N 113.474 113.474 119.008 -5.534 RESID 75 (Q): HA 4.623 4.623 4.119 0.504 RESID 75 (Q): C 175.840 175.840 177.606 -1.766 RESID 75 (Q): CA 57.613 57.613 58.540 -0.927 RESID 75 (Q): CB 29.597 29.597 28.467 1.130 RESID 75 (Q): H 7.260 7.260 7.757 -0.497 RESID 76 (V): HA 3.430 3.430 3.691 -0.261 RESID 76 (V): C 176.463 176.463 177.468 -1.005 RESID 76 (V): CA 66.998 66.998 65.443 1.555 RESID 76 (V): CB 32.474 32.474 31.042 1.432 RESID 77 (G): N 104.918 104.918 108.519 -3.601 RESID 77 (G): C 175.472 175.472 173.411 2.061 RESID 77 (G): CA 48.229 48.229 48.175 0.054 RESID 77 (G): H 8.541 8.541 7.750 0.791 RESID 78 (P): HA 4.217 4.217 4.443 -0.226 RESID 78 (P): C 179.208 179.208 178.491 0.717 RESID 78 (P): CA 65.148 65.148 65.500 -0.352 RESID 78 (P): CB 32.268 32.268 31.250 1.018 RESID 79 (L): N 119.649 119.649 119.702 -0.053 RESID 79 (L): HA 3.954 3.954 4.045 -0.091 RESID 79 (L): C 177.367 177.367 178.865 -1.498 RESID 79 (L): CA 58.504 58.504 57.928 0.576 RESID 79 (L): CB 42.886 42.886 41.000 1.886 RESID 79 (L): H 7.466 7.466 7.521 -0.055 RESID 80 (A): N 120.470 120.470 120.099 0.371 RESID 80 (A): HA 3.888 3.888 4.069 -0.181 RESID 80 (A): C 179.939 179.939 179.426 0.513 RESID 80 (A): CA 55.490 55.490 55.461 0.029 RESID 80 (A): CB 17.610 17.610 18.616 -1.006 RESID 80 (A): H 8.279 8.279 7.942 0.337 RESID 81 (K): N 116.408 116.408 118.174 -1.766 RESID 81 (K): HA 4.094 4.094 4.133 -0.039 RESID 81 (K): C 179.920 179.920 178.784 1.136 RESID 81 (K): CA 58.915 58.915 59.218 -0.303 RESID 81 (K): CB 32.337 32.337 32.257 0.080 RESID 81 (K): H 7.798 7.798 7.646 0.152 RESID 82 (F): N 121.199 121.199 120.586 0.613 RESID 82 (F): HA 4.035 4.035 4.155 -0.120 RESID 82 (F): C 177.254 177.254 177.898 -0.644 RESID 82 (F): CA 61.449 61.449 61.736 -0.287 RESID 82 (F): CB 38.913 38.913 38.777 0.136 RESID 82 (F): H 8.489 8.489 8.597 -0.108 RESID 83 (Y): N 114.176 114.176 114.567 -0.391 RESID 83 (Y): HA 4.404 4.404 4.481 -0.077 RESID 83 (Y): C 173.368 173.368 175.287 -1.919 RESID 83 (Y): CA 59.600 59.600 59.234 0.366 RESID 83 (Y): CB 39.050 39.050 38.529 0.521 RESID 83 (Y): H 7.634 7.634 7.586 0.048 RESID 84 (S): N 114.910 114.910 112.776 2.134 RESID 84 (S): HA 4.020 4.020 4.256 -0.236 RESID 84 (S): C 173.518 173.518 174.033 -0.515 RESID 84 (S): CA 58.367 58.367 59.462 -1.095 RESID 84 (S): CB 61.244 61.244 61.041 0.203 RESID 84 (S): H 7.674 7.674 7.844 -0.170 RESID 85 (V): N 120.291 120.291 116.229 4.062 RESID 85 (V): HA 3.957 3.957 4.559 -0.602 RESID 85 (V): C 174.171 174.171 173.871 0.300 RESID 85 (V): CA 59.326 59.326 59.011 0.315 RESID 85 (V): CB 33.296 33.296 32.566 0.730 RESID 85 (V): H 8.456 8.456 7.523 0.933 RESID 89 (Q): HA 4.356 4.356 4.679 -0.323 RESID 89 (Q): C 179.299 179.299 176.462 2.837 RESID 89 (Q): CA 55.832 55.832 54.608 1.224 RESID 89 (Q): CB 29.255 29.255 29.485 -0.230 RESID 90 (I): N 119.343 119.343 122.864 -3.521 RESID 90 (I): HA 4.062 4.062 4.206 -0.144 RESID 90 (I): C 175.020 175.020 174.888 0.132 RESID 90 (I): CA 60.627 60.627 62.436 -1.809 RESID 90 (I): CB 38.365 38.365 38.383 -0.018 RESID 90 (I): H 7.728 7.728 7.765 -0.037 RESID 91 (V): N 127.979 127.979 127.911 0.068 RESID 91 (V): HA 4.454 4.454 5.453 -0.999 RESID 91 (V): C 174.119 174.119 173.610 0.509 RESID 91 (V): CA 60.490 60.490 59.348 1.142 RESID 91 (V): CB 34.597 34.597 35.419 -0.822 RESID 91 (V): H 9.358 9.358 9.096 0.262 RESID 92 (V): N 127.153 127.153 128.821 -1.668 RESID 92 (V): HA 4.155 4.155 4.874 -0.719 RESID 92 (V): C 174.326 174.326 173.809 0.517 RESID 92 (V): CA 61.107 61.107 59.386 1.721 RESID 92 (V): CB 33.570 33.570 35.042 -1.472 RESID 92 (V): H 9.268 9.268 9.112 0.156 RESID 93 (I): N 128.894 128.894 129.193 -0.299 RESID 93 (I): HA 5.000 5.000 4.435 0.565 RESID 93 (I): C 174.945 174.945 174.374 0.571 RESID 93 (I): CA 60.970 60.970 59.922 1.048 RESID 93 (I): CB 39.461 39.461 36.129 3.332 RESID 93 (I): H 9.198 9.198 8.498 0.700 RESID 94 (H): N 121.624 121.624 127.605 -5.981 RESID 94 (H): HA 5.424 5.424 4.976 0.448 RESID 94 (H): C 171.510 171.510 173.134 -1.624 RESID 94 (H): CA 54.188 54.188 54.511 -0.324 RESID 94 (H): CB 32.748 32.748 34.298 -1.550 RESID 94 (H): H 8.762 8.762 7.934 0.828 RESID 95 (D): N 115.353 115.353 122.605 -7.252 RESID 95 (D): HA 5.104 5.104 4.622 0.482 RESID 95 (D): C 177.555 177.555 174.713 2.842 RESID 95 (D): CA 52.818 52.818 53.464 -0.646 RESID 95 (D): CB 42.064 42.064 41.426 0.638 RESID 95 (D): H 10.045 10.045 7.890 2.155 RESID 96 (E): N 125.562 125.562 121.161 4.401 RESID 96 (E): HA 5.234 5.234 4.812 0.422 RESID 96 (E): C 175.245 175.245 176.437 -1.192 RESID 96 (E): CA 54.599 54.599 54.850 -0.251 RESID 96 (E): CB 34.255 34.255 33.834 0.421 RESID 96 (E): H 9.100 9.100 8.964 0.136 RESID 97 (L): N 130.882 130.882 120.783 10.099 RESID 97 (L): HA 4.508 4.508 4.585 -0.077 RESID 97 (L): C 177.911 177.911 177.681 0.230 RESID 97 (L): CA 56.928 56.928 56.238 0.690 RESID 97 (L): CB 43.639 43.639 41.659 1.980 RESID 97 (L): H 8.774 8.774 8.646 0.128 RESID 98 (D): N 114.282 114.282 120.341 -6.059 RESID 98 (D): HA 4.465 4.465 4.365 0.100 RESID 98 (D): C 175.339 175.339 176.661 -1.322 RESID 98 (D): CA 55.969 55.969 56.956 -0.987 RESID 98 (D): CB 40.625 40.625 41.099 -0.474 RESID 98 (D): H 8.729 8.729 8.604 0.125 RESID 99 (I): N 116.163 116.163 112.790 3.373 RESID 99 (I): HA 3.886 3.886 4.381 -0.495 RESID 99 (I): C 174.044 174.044 173.893 0.151 RESID 99 (I): CA 59.394 59.394 59.365 0.029 RESID 99 (I): CB 40.968 40.968 40.761 0.207 RESID 99 (I): H 7.149 7.149 7.232 -0.083 RESID 100 (D): N 122.370 122.370 119.549 2.821 RESID 100 (D): HA 4.301 4.301 4.366 -0.065 RESID 100 (D): C 175.321 175.321 176.037 -0.716 RESID 100 (D): CA 55.216 55.216 54.083 1.133 RESID 100 (D): CB 41.584 41.584 41.725 -0.141 RESID 100 (D): H 8.109 8.109 8.141 -0.032 RESID 101 (F): N 119.674 119.674 118.444 1.230 RESID 101 (F): HA 4.033 4.033 4.590 -0.557 RESID 101 (F): C 176.654 176.654 177.931 -1.277 RESID 101 (F): CA 59.463 59.463 59.459 0.004 RESID 101 (F): CB 39.324 39.324 38.986 0.338 RESID 101 (F): H 8.598 8.598 8.270 0.328 RESID 102 (G): N 116.800 116.800 111.690 5.110 RESID 102 (G): C 172.749 172.749 173.348 -0.599 RESID 102 (G): CA 45.215 45.215 45.256 -0.041 RESID 102 (G): H 8.550 8.550 8.744 -0.194 RESID 103 (R): N 118.304 118.304 119.095 -0.791 RESID 103 (R): HA 4.538 4.538 5.005 -0.467 RESID 103 (R): C 175.114 175.114 174.450 0.664 RESID 103 (R): CA 54.736 54.736 53.205 1.531 RESID 103 (R): CB 31.310 31.310 32.982 -1.672 RESID 103 (R): H 7.730 7.730 7.530 0.200 RESID 104 (I): N 122.440 122.440 116.908 5.532 RESID 104 (I): HA 4.971 4.971 5.357 -0.386 RESID 104 (I): C 175.884 175.884 174.624 1.260 RESID 104 (I): CA 59.805 59.805 59.351 0.454 RESID 104 (I): CB 40.968 40.968 42.313 -1.345 RESID 104 (I): H 8.687 8.687 8.544 0.143 RESID 105 (R): N 124.391 124.391 121.753 2.638 RESID 105 (R): HA 4.902 4.902 4.768 0.134 RESID 105 (R): C 174.157 174.157 174.289 -0.132 RESID 105 (R): CA 51.914 51.914 54.779 -2.865 RESID 105 (R): CB 34.597 34.597 33.904 0.693 RESID 105 (R): H 9.025 9.025 8.806 0.219 RESID 106 (L): N 123.612 123.612 125.168 -1.556 RESID 106 (L): HA 5.531 5.531 4.756 0.775 RESID 106 (L): C 178.303 178.303 176.598 1.705 RESID 106 (L): CA 53.161 53.161 54.294 -1.133 RESID 106 (L): CB 45.420 45.420 42.583 2.837 RESID 106 (L): H 11.263 11.263 8.750 2.513 RESID 107 (K): HA 4.076 4.076 4.572 -0.496 RESID 107 (K): C 175.241 175.241 174.372 0.869 RESID 107 (K): CA 56.419 56.419 55.055 1.364 RESID 107 (K): CB 38.913 38.913 36.692 2.221 RESID 108 (L): N 125.733 125.733 122.012 3.721 RESID 108 (L): HA 4.663 4.663 4.562 0.101 RESID 108 (L): C 176.152 176.152 176.218 -0.066 RESID 108 (L): CA 54.325 54.325 54.962 -0.637 RESID 108 (L): CB 42.374 42.374 42.175 0.199 RESID 108 (L): H 8.488 8.488 8.396 0.092 RESID 109 (G): N 113.088 113.088 111.852 1.236 RESID 109 (G): C 171.829 171.829 173.575 -1.746 RESID 109 (G): CA 44.461 44.461 44.441 0.019 RESID 109 (G): H 7.427 7.427 7.935 -0.508 RESID 110 (G): N 102.747 102.747 106.657 -3.910 RESID 110 (G): C 174.538 174.538 173.561 0.977 RESID 110 (G): CA 44.050 44.050 44.176 -0.126 RESID 110 (G): H 7.685 7.685 8.473 -0.788 RESID 111 (G): N 117.376 117.376 104.334 13.042 RESID 111 (G): C 172.020 172.020 173.944 -1.924 RESID 111 (G): CA 43.845 43.845 45.534 -1.689 RESID 111 (G): H 8.252 8.252 7.891 0.361 RESID 112 (E): HA 4.194 4.194 4.380 -0.186 RESID 112 (E): C 177.997 177.997 177.289 0.708 RESID 112 (E): CA 57.202 57.202 55.196 2.006 RESID 112 (E): CB 29.489 29.489 30.315 -0.826 RESID 113 (G): N 110.029 110.029 109.983 0.046 RESID 113 (G): C 175.583 175.583 175.292 0.291 RESID 113 (G): CA 46.996 46.996 46.164 0.831 RESID 113 (G): H 8.638 8.638 8.209 0.429 RESID 114 (G): N 107.830 107.830 110.162 -2.332 RESID 114 (G): C 173.838 173.838 174.535 -0.697 RESID 114 (G): CA 45.352 45.352 44.908 0.444 RESID 114 (G): H 8.579 8.579 8.124 0.455 RESID 115 (H): N 122.890 122.890 123.955 -1.065 RESID 115 (H): HA 4.703 4.703 4.145 0.558 RESID 115 (H): C 176.520 176.520 177.107 -0.587 RESID 115 (H): CA 57.956 57.956 61.957 -4.001 RESID 115 (H): CB 32.405 32.405 30.058 2.347 RESID 115 (H): H 7.830 7.830 8.426 -0.596 RESID 116 (N): HA 4.296 4.296 4.474 -0.178 RESID 116 (N): C 178.246 178.246 177.742 0.504 RESID 116 (N): CA 56.380 56.380 56.577 -0.197 RESID 116 (N): CB 36.721 36.721 37.613 -0.892 RESID 117 (G): N 113.570 113.570 108.555 5.015 RESID 117 (G): C 175.114 175.114 175.798 -0.684 RESID 117 (G): CA 47.407 47.407 46.753 0.654 RESID 117 (G): H 9.245 9.245 8.260 0.985 RESID 118 (L): N 123.746 123.746 121.833 1.913 RESID 118 (L): HA 3.836 3.836 3.915 -0.079 RESID 118 (L): C 179.150 179.150 178.999 0.151 RESID 118 (L): CA 58.093 58.093 57.356 0.737 RESID 118 (L): CB 42.338 42.338 41.362 0.976 RESID 118 (L): H 8.133 8.133 8.046 0.087 RESID 119 (R): N 117.495 117.495 119.163 -1.668 RESID 119 (R): HA 4.061 4.061 4.019 0.042 RESID 119 (R): C 178.400 178.400 178.851 -0.451 RESID 119 (R): CA 59.737 59.737 58.228 1.509 RESID 119 (R): CB 30.488 30.488 29.118 1.370 RESID 119 (R): H 8.234 8.234 7.994 0.240 RESID 120 (S): N 112.769 112.769 115.302 -2.533 RESID 120 (S): HA 4.218 4.218 4.243 -0.025 RESID 120 (S): C 178.568 178.568 176.691 1.877 RESID 120 (S): CA 60.901 60.901 61.584 -0.683 RESID 120 (S): CB 63.367 63.367 62.882 0.485 RESID 120 (S): H 7.283 7.283 7.683 -0.400 RESID 121 (V): N 120.291 120.291 121.760 -1.469 RESID 121 (V): HA 3.259 3.259 3.623 -0.364 RESID 121 (V): C 176.485 176.485 177.468 -0.983 RESID 121 (V): CA 68.094 68.094 66.420 1.674 RESID 121 (V): CB 31.584 31.584 31.405 0.179 RESID 121 (V): H 8.263 8.263 7.606 0.657 RESID 122 (A): N 120.702 120.702 121.155 -0.453 RESID 122 (A): HA 4.485 4.485 4.201 0.284 RESID 122 (A): C 181.178 181.178 179.870 1.308 RESID 122 (A): CA 55.284 55.284 54.764 0.520 RESID 122 (A): CB 18.569 18.569 18.303 0.266 RESID 122 (A): H 8.708 8.708 8.339 0.369 RESID 123 (S): N 113.198 113.198 114.176 -0.978 RESID 123 (S): HA 4.049 4.049 4.320 -0.271 RESID 123 (S): C 176.672 176.672 175.779 0.893 RESID 123 (S): CA 61.312 61.312 60.210 1.102 RESID 123 (S): CB 62.888 62.888 63.199 -0.311 RESID 123 (S): H 8.137 8.137 7.868 0.269 RESID 124 (A): N 122.798 122.798 123.477 -0.679 RESID 124 (A): HA 4.136 4.136 4.241 -0.105 RESID 124 (A): C 180.052 180.052 179.587 0.465 RESID 124 (A): CA 54.668 54.668 54.231 0.437 RESID 124 (A): CB 19.870 19.870 18.965 0.905 RESID 124 (A): H 7.692 7.692 7.796 -0.104 RESID 125 (L): N 114.359 114.359 116.502 -2.143 RESID 125 (L): HA 4.191 4.191 4.178 0.013 RESID 125 (L): C 178.024 178.024 178.316 -0.292 RESID 125 (L): CA 55.490 55.490 56.235 -0.745 RESID 125 (L): CB 42.954 42.954 42.571 0.383 RESID 125 (L): H 8.219 8.219 8.022 0.197 RESID 126 (G): N 106.746 106.746 105.641 1.105 RESID 126 (G): C 173.124 173.124 173.873 -0.749 RESID 126 (G): CA 45.557 45.557 45.761 -0.204 RESID 126 (G): H 7.910 7.910 8.060 -0.150 RESID 127 (T): N 112.372 112.372 112.047 0.325 RESID 127 (T): HA 4.586 4.586 4.550 0.036 RESID 127 (T): C 170.252 170.252 173.087 -2.835 RESID 127 (T): CA 59.463 59.463 60.123 -0.660 RESID 127 (T): CB 67.751 67.751 70.975 -3.224 RESID 127 (T): H 7.611 7.611 7.563 0.048 RESID 128 (K): N 120.933 120.933 120.883 0.050 RESID 128 (K): HA 4.314 4.314 4.290 0.024 RESID 128 (K): C 178.400 178.400 175.107 3.293 RESID 128 (K): CA 56.038 56.038 55.507 0.531 RESID 128 (K): CB 32.748 32.748 33.192 -0.444 RESID 128 (K): H 8.075 8.075 8.227 -0.152 RESID 129 (N): N 124.675 124.675 114.343 10.332 RESID 129 (N): HA 4.304 4.304 4.316 -0.012 RESID 129 (N): C 171.284 171.284 173.669 -2.385 RESID 129 (N): CA 54.120 54.120 53.565 0.555 RESID 129 (N): CB 37.063 37.063 37.382 -0.319 RESID 129 (N): H 8.736 8.736 8.316 0.420 RESID 131 (H): HA 5.091 5.091 4.752 0.339 RESID 131 (H): C 175.397 175.397 174.214 1.183 RESID 131 (H): CA 60.148 60.148 55.755 4.393 RESID 131 (H): CB 30.967 30.967 29.025 1.942 RESID 132 (R): N 119.440 119.440 123.738 -4.298 RESID 132 (R): HA 5.949 5.949 5.171 0.778 RESID 132 (R): C 174.945 174.945 174.716 0.229 RESID 132 (R): CA 55.558 55.558 54.478 1.080 RESID 132 (R): CB 32.679 32.679 31.895 0.784 RESID 132 (R): H 9.525 9.525 8.125 1.400 RESID 133 (V): N 124.107 124.107 122.817 1.290 RESID 133 (V): HA 4.107 4.107 4.378 -0.271 RESID 133 (V): C 172.805 172.805 175.587 -2.782 RESID 133 (V): CA 62.477 62.477 61.702 0.775 RESID 133 (V): CB 32.405 32.405 33.150 -0.745 RESID 133 (V): H 8.669 8.669 8.352 0.317 RESID 134 (R): N 123.782 123.782 127.446 -3.664 RESID 134 (R): HA 3.624 3.624 4.577 -0.953 RESID 134 (R): C 174.964 174.964 175.434 -0.470 RESID 134 (R): CA 53.914 53.914 54.907 -0.993 RESID 134 (R): CB 32.063 32.063 29.731 2.332 RESID 134 (R): H 8.822 8.822 9.144 -0.322 RESID 135 (I): N 122.618 122.618 125.711 -3.093 RESID 135 (I): HA 4.300 4.300 4.296 0.004 RESID 135 (I): C 175.809 175.809 175.785 0.024 RESID 135 (I): CA 60.627 60.627 60.831 -0.204 RESID 135 (I): CB 38.433 38.433 39.070 -0.637 RESID 135 (I): H 8.532 8.532 8.061 0.471 RESID 136 (G): N 116.268 116.268 116.031 0.237 RESID 136 (G): C 175.302 175.302 174.111 1.191 RESID 136 (G): CA 48.434 48.434 45.298 3.136 RESID 136 (G): H 9.240 9.240 9.178 0.062 RESID 137 (V): N 111.669 111.669 125.238 -13.569 RESID 137 (V): HA 5.195 5.195 4.119 1.076 RESID 137 (V): C 176.691 176.691 175.547 1.144 RESID 137 (V): CA 60.216 60.216 61.670 -1.454 RESID 137 (V): CB 33.844 33.844 32.415 1.429 RESID 137 (V): H 8.370 8.370 8.287 0.083 RESID 138 (G): N 111.577 111.577 108.990 2.587 RESID 138 (G): C 169.895 169.895 172.602 -2.707 RESID 138 (G): CA 45.489 45.489 44.199 1.290 RESID 138 (G): H 8.524 8.524 7.188 1.336 RESID 139 (R): N 112.983 112.983 119.403 -6.420 RESID 139 (R): HA 4.385 4.385 4.781 -0.396 RESID 139 (R): C 175.133 175.133 174.036 1.097 RESID 139 (R): CA 53.161 53.161 52.828 0.333 RESID 139 (R): CB 29.666 29.666 30.800 -1.134 RESID 139 (R): H 7.603 7.603 8.214 -0.611 RESID 141 (P): HA 4.633 4.633 4.549 0.084 RESID 141 (P): C 176.503 176.503 177.066 -0.563 RESID 141 (P): CA 62.956 62.956 62.523 0.433 RESID 141 (P): CB 32.953 32.953 32.418 0.535 RESID 142 (G): N 107.144 107.144 110.708 -3.564 RESID 142 (G): C 175.076 175.076 174.454 0.622 RESID 142 (G): CA 44.530 44.530 44.688 -0.158 RESID 142 (G): H 8.228 8.228 7.921 0.307 RESID 143 (R): HA 4.265 4.265 4.314 -0.049 RESID 143 (R): C 175.848 175.848 176.002 -0.154 RESID 143 (R): CA 55.421 55.421 56.146 -0.725 RESID 143 (R): CB 29.118 29.118 30.774 -1.656 RESID 144 (K): N 121.850 121.850 120.619 1.231 RESID 144 (K): HA 4.059 4.059 4.036 0.023 RESID 144 (K): C 175.152 175.152 175.900 -0.748 RESID 144 (K): CA 56.312 56.312 55.185 1.127 RESID 144 (K): CB 32.611 32.611 30.814 1.797 RESID 144 (K): H 7.542 7.542 7.829 -0.287 RESID 145 (D): N 126.413 126.413 124.200 2.213 RESID 145 (D): HA 4.703 4.703 4.681 0.022 RESID 145 (D): C 176.208 176.208 176.392 -0.184 RESID 145 (D): CA 52.339 52.339 52.643 -0.304 RESID 145 (D): CB 42.406 42.406 40.440 1.966 RESID 145 (D): H 8.507 8.507 7.827 0.680 RESID 146 (P): HA 4.673 4.673 4.152 0.521 RESID 146 (P): C 177.555 177.555 177.919 -0.364 RESID 146 (P): CA 65.628 65.628 65.700 -0.072 RESID 146 (P): CB 32.542 32.542 31.527 1.015 RESID 147 (A): N 119.068 119.068 118.355 0.713 RESID 147 (A): HA 3.996 3.996 3.999 -0.003 RESID 147 (A): C 179.236 179.236 178.909 0.327 RESID 147 (A): CA 54.599 54.599 54.407 0.192 RESID 147 (A): CB 18.363 18.363 18.346 0.017 RESID 147 (A): H 8.161 8.161 7.804 0.357 RESID 148 (A): N 118.488 118.488 120.369 -1.881 RESID 148 (A): HA 4.167 4.167 4.135 0.032 RESID 148 (A): C 180.397 180.397 179.255 1.142 RESID 148 (A): CA 54.188 54.188 54.021 0.167 RESID 148 (A): CB 18.774 18.774 19.298 -0.524 RESID 148 (A): H 7.210 7.210 7.768 -0.558 RESID 149 (F): N 118.247 118.247 117.697 0.550 RESID 149 (F): HA 4.138 4.138 4.565 -0.427 RESID 149 (F): C 178.080 178.080 178.134 -0.054 RESID 149 (F): CA 60.353 60.353 57.856 2.497 RESID 149 (F): CB 40.831 40.831 39.078 1.753 RESID 149 (F): H 8.099 8.099 7.696 0.403 RESID 150 (V): N 107.786 107.786 121.332 -13.546 RESID 150 (V): HA 3.837 3.837 3.814 0.023 RESID 150 (V): C 174.757 174.757 176.081 -1.324 RESID 150 (V): CA 63.847 63.847 65.271 -1.424 RESID 150 (V): CB 30.762 30.762 31.708 -0.946 RESID 150 (V): H 7.587 7.587 8.700 -1.113 RESID 151 (L): N 118.783 118.783 115.098 3.685 RESID 151 (L): HA 4.475 4.475 4.432 0.043 RESID 151 (L): C 174.926 174.926 176.124 -1.198 RESID 151 (L): CA 53.709 53.709 55.638 -1.929 RESID 151 (L): CB 41.036 41.036 42.153 -1.117 RESID 151 (L): H 6.914 6.914 7.767 -0.853 RESID 152 (E): N 118.356 118.356 117.687 0.669 RESID 152 (E): HA 4.325 4.325 4.539 -0.214 RESID 152 (E): C 175.752 175.752 174.592 1.160 RESID 152 (E): CA 54.599 54.599 55.316 -0.717 RESID 152 (E): CB 31.995 31.995 30.482 1.513 RESID 152 (E): H 6.823 6.823 7.722 -0.899 RESID 153 (N): N 116.805 116.805 122.684 -5.879 RESID 153 (N): HA 4.603 4.603 4.896 -0.293 RESID 153 (N): C 175.734 175.734 173.527 2.207 RESID 153 (N): CA 52.750 52.750 53.012 -0.262 RESID 153 (N): CB 38.844 38.844 40.354 -1.510 RESID 153 (N): H 8.064 8.064 8.521 -0.457 RESID 154 (F): N 116.744 116.744 119.494 -2.750 RESID 154 (F): HA 4.325 4.325 5.144 -0.819 RESID 154 (F): C 177.142 177.142 173.438 3.704 RESID 154 (F): CA 60.148 60.148 56.415 3.733 RESID 154 (F): CB 38.776 38.776 41.110 -2.334 RESID 154 (F): H 7.410 7.410 8.282 -0.872 RESID 155 (T): N 113.714 113.714 118.322 -4.608 RESID 155 (T): HA 4.691 4.691 4.377 0.314 RESID 155 (T): C 174.870 174.870 173.994 0.876 RESID 155 (T): CA 61.648 61.648 61.220 0.428 RESID 155 (T): CB 70.697 70.697 71.859 -1.162 RESID 155 (T): H 9.356 9.356 9.187 0.169 RESID 156 (A): N 122.937 122.937 127.469 -4.532 RESID 156 (A): HA 4.339 4.339 4.006 0.333 RESID 156 (A): C 180.132 180.132 179.063 1.069 RESID 156 (A): CA 56.106 56.106 55.181 0.925 RESID 156 (A): CB 17.952 17.952 18.663 -0.711 RESID 156 (A): H 8.931 8.931 8.650 0.281 RESID 157 (A): N 118.892 118.892 120.191 -1.299 RESID 157 (A): HA 4.167 4.167 4.027 0.140 RESID 157 (A): C 181.009 181.009 179.645 1.364 RESID 157 (A): CA 54.668 54.668 54.632 0.036 RESID 157 (A): CB 18.500 18.500 18.111 0.389 RESID 157 (A): H 8.248 8.248 8.184 0.064 RESID 158 (E): N 118.304 118.304 117.764 0.540 RESID 158 (E): HA 3.778 3.778 3.778 -0.000 RESID 158 (E): C 179.920 179.920 178.603 1.317 RESID 158 (E): CA 58.298 58.298 58.321 -0.022 RESID 158 (E): CB 30.762 30.762 28.367 2.395 RESID 158 (E): H 7.486 7.486 7.455 0.031 RESID 159 (R): N 118.363 118.363 118.927 -0.564 RESID 159 (R): HA 3.703 3.703 4.057 -0.354 RESID 159 (R): C 177.793 177.793 178.941 -1.148 RESID 159 (R): CA 59.763 59.763 58.266 1.497 RESID 159 (R): CB 30.419 30.419 29.111 1.308 RESID 159 (R): H 9.117 9.117 8.181 0.936 RESID 160 (A): N 118.334 118.334 121.489 -3.155 RESID 160 (A): HA 4.182 4.182 4.184 -0.002 RESID 160 (A): C 178.512 178.512 178.840 -0.328 RESID 160 (A): CA 54.325 54.325 54.931 -0.606 RESID 160 (A): CB 18.774 18.774 18.442 0.333 RESID 160 (A): H 7.227 7.227 7.563 -0.336 RESID 161 (E): N 114.910 114.910 116.250 -1.340 RESID 161 (E): HA 4.543 4.543 4.422 0.121 RESID 161 (E): C 177.085 177.085 177.788 -0.703 RESID 161 (E): CA 56.243 56.243 56.455 -0.212 RESID 161 (E): CB 31.926 31.926 28.962 2.964 RESID 161 (E): H 7.705 7.705 7.535 0.170 RESID 162 (V): N 120.126 120.126 121.737 -1.611 RESID 162 (V): HA 4.153 4.153 3.870 0.283 RESID 162 (V): C 173.208 173.208 175.775 -2.567 RESID 162 (V): CA 68.779 68.779 68.622 0.157 RESID 162 (V): CB 30.214 30.214 28.732 1.482 RESID 162 (V): H 7.509 7.509 7.329 0.180 RESID 163 (P): HA 4.158 4.158 4.313 -0.155 RESID 163 (P): C 179.146 179.146 179.098 0.048 RESID 163 (P): CA 66.724 66.724 66.444 0.281 RESID 163 (P): CB 30.762 30.762 31.085 -0.323 RESID 164 (T): N 113.503 113.503 116.322 -2.819 RESID 164 (T): HA 4.295 4.295 4.043 0.252 RESID 164 (T): C 175.696 175.696 177.119 -1.423 RESID 164 (T): CA 66.244 66.244 67.165 -0.921 RESID 164 (T): CB 68.710 68.710 68.698 0.012 RESID 164 (T): H 7.260 7.260 7.645 -0.385 RESID 165 (I): N 124.266 124.266 121.826 2.440 RESID 165 (I): HA 3.725 3.725 3.755 -0.030 RESID 165 (I): C 177.949 177.949 177.811 0.138 RESID 165 (I): CA 65.148 65.148 65.582 -0.433 RESID 165 (I): CB 38.433 38.433 37.675 0.758 RESID 165 (I): H 7.781 7.781 8.368 -0.587 RESID 166 (V): N 117.723 117.723 120.418 -2.695 RESID 166 (V): HA 3.511 3.511 3.525 -0.014 RESID 166 (V): C 178.062 178.062 178.048 0.014 RESID 166 (V): CA 66.792 66.792 67.723 -0.931 RESID 166 (V): CB 31.378 31.378 31.258 0.120 RESID 166 (V): H 8.605 8.605 7.940 0.665 RESID 167 (E): N 119.572 119.572 119.114 0.458 RESID 167 (E): HA 3.843 3.843 3.927 -0.084 RESID 167 (E): C 179.000 179.000 179.486 -0.486 RESID 167 (E): CA 59.805 59.805 59.690 0.115 RESID 167 (E): CB 29.186 29.186 29.393 -0.207 RESID 167 (E): H 7.408 7.408 8.293 -0.885 RESID 168 (Q): N 118.334 118.334 117.899 0.435 RESID 168 (Q): HA 3.967 3.967 4.050 -0.083 RESID 168 (Q): C 179.038 179.038 178.551 0.487 RESID 168 (Q): CA 59.463 59.463 58.215 1.248 RESID 168 (Q): CB 28.912 28.912 28.252 0.660 RESID 168 (Q): H 8.298 8.298 7.798 0.500 RESID 169 (A): N 123.008 123.008 122.481 0.527 RESID 169 (A): HA 4.062 4.062 4.101 -0.039 RESID 169 (A): C 180.408 180.408 179.705 0.703 RESID 169 (A): CA 55.216 55.216 54.983 0.233 RESID 169 (A): CB 19.185 19.185 18.192 0.993 RESID 169 (A): H 9.106 9.106 8.511 0.595 RESID 170 (A): N 125.275 125.275 120.522 4.753 RESID 170 (A): HA 3.930 3.930 4.178 -0.248 RESID 170 (A): C 178.831 178.831 178.968 -0.137 RESID 170 (A): CA 55.969 55.969 54.254 1.715 RESID 170 (A): CB 17.130 17.130 18.720 -1.589 RESID 170 (A): H 8.364 8.364 8.271 0.093 RESID 171 (D): N 120.702 120.702 119.018 1.684 RESID 171 (D): HA 4.253 4.253 4.453 -0.200 RESID 171 (D): C 179.507 179.507 177.968 1.539 RESID 171 (D): CA 57.887 57.887 56.664 1.222 RESID 171 (D): CB 39.735 39.735 41.149 -1.414 RESID 171 (D): H 8.656 8.656 7.782 0.874 RESID 172 (A): N 122.759 122.759 121.260 1.499 RESID 172 (A): HA 3.940 3.940 4.214 -0.274 RESID 172 (A): C 178.137 178.137 179.648 -1.511 RESID 172 (A): CA 55.010 55.010 55.096 -0.086 RESID 172 (A): CB 19.870 19.870 18.553 1.317 RESID 172 (A): H 9.380 9.380 8.276 1.104 RESID 173 (T): N 115.154 115.154 111.941 3.213 RESID 173 (T): HA 4.430 4.430 3.927 0.503 RESID 173 (T): C 175.940 175.940 176.393 -0.453 RESID 173 (T): CA 68.162 68.162 66.293 1.869 RESID 173 (T): CB 68.162 68.162 68.236 -0.074 RESID 173 (T): H 7.811 7.811 8.125 -0.314 RESID 174 (E): N 118.915 118.915 122.279 -3.364 RESID 174 (E): HA 3.644 3.644 3.996 -0.352 RESID 174 (E): C 178.475 178.475 178.395 0.080 RESID 174 (E): CA 61.381 61.381 59.422 1.959 RESID 174 (E): CB 30.214 30.214 29.279 0.935 RESID 174 (E): H 7.832 7.832 7.718 0.114 RESID 175 (L): N 119.457 119.457 121.101 -1.644 RESID 175 (L): HA 3.949 3.949 4.163 -0.214 RESID 175 (L): C 178.268 178.268 178.469 -0.201 RESID 175 (L): CA 58.230 58.230 57.240 0.990 RESID 175 (L): CB 42.475 42.475 41.731 0.744 RESID 175 (L): H 8.144 8.144 7.478 0.666 RESID 176 (L): N 120.413 120.413 121.255 -0.842 RESID 176 (L): HA 3.591 3.591 4.247 -0.656 RESID 176 (L): C 177.799 177.799 178.918 -1.119 RESID 176 (L): CA 58.093 58.093 57.938 0.155 RESID 176 (L): CB 41.721 41.721 41.452 0.269 RESID 176 (L): H 7.970 7.970 8.008 -0.038 RESID 177 (I): N 115.277 115.277 115.733 -0.456 RESID 177 (I): HA 3.927 3.927 3.647 0.280 RESID 177 (I): C 177.123 177.123 177.866 -0.743 RESID 177 (I): CA 65.148 65.148 64.128 1.020 RESID 177 (I): CB 38.433 38.433 37.423 1.010 RESID 177 (I): H 7.576 7.576 7.878 -0.302 RESID 178 (A): N 118.887 118.887 121.614 -2.727 RESID 178 (A): HA 5.021 5.021 4.075 0.946 RESID 178 (A): C 179.901 179.901 178.221 1.680 RESID 178 (A): CA 54.668 54.668 54.748 -0.080 RESID 178 (A): CB 20.624 20.624 18.888 1.736 RESID 178 (A): H 8.237 8.237 7.650 0.587 RESID 179 (Q): N 112.225 112.225 116.366 -4.141 RESID 179 (Q): HA 4.440 4.440 4.403 0.037 RESID 179 (Q): C 177.254 177.254 175.397 1.857 RESID 179 (Q): CA 55.627 55.627 56.157 -0.530 RESID 179 (Q): CB 30.762 30.762 32.898 -2.136 RESID 179 (Q): H 8.646 8.646 7.971 0.675 RESID 180 (G): N 109.528 109.528 106.830 2.698 RESID 180 (G): C 173.095 173.095 173.518 -0.423 RESID 180 (G): CA 43.845 43.845 45.178 -1.333 RESID 180 (G): H 7.811 7.811 7.585 0.226 RESID 181 (L): HA 3.712 3.712 4.374 -0.662 RESID 181 (L): C 177.257 177.257 178.011 -0.754 RESID 181 (L): CA 59.463 59.463 56.666 2.797 RESID 181 (L): CB 42.612 42.612 42.165 0.447 RESID 182 (E): N 116.836 116.836 120.544 -3.708 RESID 182 (E): HA 4.227 4.227 4.133 0.094 RESID 182 (E): C 176.406 176.406 176.239 0.167 RESID 182 (E): CA 61.723 61.723 60.624 1.099 RESID 182 (E): CB 26.720 26.720 27.385 -0.665 RESID 182 (E): H 8.909 8.909 8.691 0.218 RESID 183 (P): HA 4.237 4.237 4.226 0.011 RESID 183 (P): C 179.992 179.992 177.490 2.502 RESID 183 (P): CA 65.217 65.217 65.800 -0.583 RESID 183 (P): CB 31.173 31.173 31.014 0.159 RESID 184 (A): N 118.151 118.151 119.801 -1.650 RESID 184 (A): HA 3.835 3.835 4.089 -0.254 RESID 184 (A): C 179.526 179.526 179.460 0.066 RESID 184 (A): CA 55.490 55.490 54.755 0.735 RESID 184 (A): CB 18.158 18.158 18.485 -0.327 RESID 184 (A): H 7.350 7.350 7.661 -0.311 RESID 185 (Q): N 118.148 118.148 118.548 -0.400 RESID 185 (Q): HA 3.006 3.006 4.006 -1.000 RESID 185 (Q): C 177.555 177.555 178.261 -0.706 RESID 185 (Q): CA 58.983 58.983 58.604 0.379 RESID 185 (Q): CB 28.775 28.775 28.221 0.554 RESID 185 (Q): H 8.848 8.848 8.189 0.659 RESID 186 (N): N 115.032 115.032 117.503 -2.471 RESID 186 (N): HA 4.161 4.161 4.596 -0.435 RESID 186 (N): C 177.160 177.160 176.721 0.439 RESID 186 (N): CA 56.038 56.038 55.771 0.267 RESID 186 (N): CB 38.228 38.228 38.470 -0.242 RESID 186 (N): H 7.537 7.537 8.414 -0.877 RESID 187 (T): N 114.421 114.421 115.335 -0.914 RESID 187 (T): HA 3.864 3.864 4.221 -0.357 RESID 187 (T): C 174.739 174.739 175.765 -1.026 RESID 187 (T): CA 65.422 65.422 65.998 -0.576 RESID 187 (T): CB 69.532 69.532 69.595 -0.063 RESID 187 (T): H 7.120 7.120 7.677 -0.557 RESID 188 (V): N 119.580 119.580 117.278 2.302 RESID 188 (V): HA 4.385 4.385 4.149 0.236 RESID 188 (V): C 178.043 178.043 177.206 0.837 RESID 188 (V): CA 64.326 64.326 63.762 0.564 RESID 188 (V): CB 31.858 31.858 32.169 -0.311 RESID 188 (V): H 8.333 8.333 7.317 1.016 RESID 189 (H): N 115.949 115.949 117.162 -1.213 RESID 189 (H): HA 4.670 4.670 4.498 0.172 RESID 189 (H): C 175.114 175.114 175.098 0.016 RESID 189 (H): CA 56.312 56.312 58.259 -1.947 RESID 189 (H): CB 27.474 27.474 29.890 -2.416 RESID 189 (H): H 8.674 8.674 8.302 0.372 RESID 190 (A): N 120.346 120.346 118.916 1.430 RESID 190 (A): HA 4.584 4.584 4.270 0.314 RESID 190 (A): C 177.906 177.906 176.461 1.445 RESID 190 (A): CA 51.791 51.791 51.640 0.151 RESID 190 (A): CB 19.665 19.665 19.722 -0.057 RESID 190 (A): H 6.983 6.983 7.555 -0.572 N HA C CA CB H RESID 3 (E): -6.717 -0.352 1.597 -0.340 1.614 -0.894 RESID 4 (P): ----- -0.040 -2.343 -0.671 2.733 ----- RESID 5 (L): -1.884 -0.433 -1.051 0.587 2.798 0.123 RESID 6 (L): 1.507 0.382 -2.317 -1.151 2.040 0.250 RESID 7 (V): -0.097 0.031 -0.906 0.020 0.284 0.178 RESID 8 (V): -2.473 0.567 0.519 -1.946 3.269 0.439 RESID 9 (G): -2.297 ----- -0.843 1.352 ----- -0.107 RESID 10 (L): -6.172 0.143 -0.383 -0.769 -0.077 -1.475 RESID 11 (G): -2.810 ----- -2.791 0.288 ----- -0.956 RESID 12 (N): -1.016 0.023 0.251 -0.932 3.080 0.921 RESID 13 (P): ----- -0.176 0.902 -0.613 -0.590 ----- RESID 14 (G): 1.446 ----- 2.045 2.940 ----- 0.820 RESID 16 (T): ----- 0.158 -0.447 0.758 0.200 ----- RESID 17 (Y): -5.663 0.353 -0.528 -2.038 2.079 -0.809 RESID 18 (A): 4.058 0.160 0.520 1.983 1.790 -0.461 RESID 19 (K): -0.577 0.008 -0.154 0.118 -0.599 0.908 RESID 20 (T): -2.053 -0.677 0.123 1.532 0.962 -0.233 RESID 21 (R): -3.975 -0.530 -0.127 2.665 -0.354 -2.102 RESID 22 (H): 0.978 -0.626 -1.942 -4.422 0.121 -0.439 RESID 23 (N): -2.665 0.112 1.645 -0.219 0.975 0.026 RESID 24 (L): 5.227 0.033 0.487 2.525 3.564 0.563 RESID 25 (G): -3.815 ----- 1.296 1.573 ----- 1.034 RESID 26 (F): 1.214 -0.171 1.322 -2.098 -2.748 -0.548 RESID 27 (M): 0.008 0.061 1.295 2.224 1.750 0.100 RESID 28 (V): 1.494 -0.208 0.613 0.758 0.227 0.261 RESID 29 (A): 1.927 0.052 0.431 1.835 -0.875 0.791 RESID 30 (D): -0.654 0.661 1.995 0.833 -0.774 0.560 RESID 31 (V): 7.935 -0.017 2.679 1.282 -0.197 0.123 RESID 32 (L): 4.341 -0.372 -0.238 0.981 1.954 1.379 RESID 33 (A): 1.049 -0.515 0.226 0.953 0.485 1.215 RESID 34 (G): -0.243 ----- 0.009 0.599 ----- 0.077 RESID 35 (R): 1.813 -0.205 1.456 2.923 -0.390 -0.086 RESID 36 (I): 1.844 -0.355 1.289 3.932 0.219 0.401 RESID 37 (G): -0.859 ----- 0.302 0.672 ----- 0.789 RESID 38 (S): -3.024 -0.153 -1.307 -0.954 -0.167 -0.630 RESID 39 (A): -1.916 -0.369 1.480 -0.314 -0.855 -0.415 RESID 40 (F): -1.519 -0.954 1.936 4.332 0.226 -0.418 RESID 41 (K): 0.799 0.149 1.620 0.095 0.425 0.041 RESID 42 (V): 2.491 -0.292 0.573 3.869 -0.631 0.061 RESID 43 (H): 2.961 -0.233 1.116 1.474 0.892 0.961 RESID 45 (K): ----- 0.097 1.083 -0.304 1.065 ----- RESID 46 (S): -2.953 0.215 -1.070 2.304 2.075 0.117 RESID 47 (G): 2.527 ----- -0.550 0.399 ----- 0.490 RESID 48 (A): -2.804 -0.054 -1.239 0.656 -1.189 -0.428 RESID 49 (E): -6.662 0.239 0.108 -1.238 1.497 0.020 RESID 50 (V): -3.794 0.357 1.642 0.580 2.804 0.191 RESID 51 (V): 0.233 -0.430 -0.851 1.242 0.478 0.458 RESID 52 (T): -6.393 0.174 -0.880 -1.886 1.693 -0.139 RESID 53 (G): -3.750 ----- -0.949 0.918 ----- -0.654 RESID 54 (R): 0.553 0.111 -0.020 0.025 0.976 -0.084 RESID 55 (L): -2.296 -0.206 -2.256 -0.392 3.268 0.719 RESID 56 (A): -1.144 -0.050 1.070 -0.625 -0.000 0.110 RESID 57 (G): -4.074 ----- 0.017 0.557 ----- 0.048 RESID 58 (T): 0.654 0.096 -0.968 -0.496 1.830 0.121 RESID 59 (S): 3.667 -0.464 -0.426 1.858 -0.502 0.574 RESID 60 (V): -1.003 -0.014 0.932 0.020 0.904 -0.335 RESID 61 (V): 2.744 -0.299 -1.275 1.107 -0.344 -0.348 RESID 62 (L): -0.869 0.558 0.580 -0.352 2.151 0.859 RESID 63 (A): -3.664 0.317 0.251 0.144 2.712 0.261 RESID 64 (K): -2.764 -0.591 0.465 0.465 0.558 -0.555 RESID 65 (P): ----- -0.286 -1.958 0.165 -0.117 ----- RESID 66 (R): 3.073 -0.006 -0.650 -0.192 0.229 1.104 RESID 67 (C): -2.871 0.281 -2.086 -3.947 1.071 -0.256 RESID 68 (Y): -3.426 0.005 0.826 2.779 0.391 0.370 RESID 69 (M): 3.586 0.086 -2.410 0.153 0.941 -0.294 RESID 70 (N): ----- -0.196 -2.045 -0.855 -1.178 ----- RESID 71 (E): -0.572 0.302 -0.668 -0.973 0.994 -0.013 RESID 72 (S): -0.372 0.557 0.589 1.980 1.127 -0.091 RESID 73 (G): 2.304 ----- -1.360 2.503 ----- 1.213 RESID 74 (R): -0.244 -0.067 -1.949 0.686 -0.351 0.736 RESID 75 (Q): -5.534 0.504 -1.766 -0.927 1.130 -0.497 RESID 76 (V): ----- -0.261 -1.005 1.555 1.432 ----- RESID 77 (G): -3.601 ----- 2.061 0.054 ----- 0.791 RESID 78 (P): ----- -0.226 0.717 -0.352 1.018 ----- RESID 79 (L): -0.053 -0.091 -1.498 0.576 1.886 -0.055 RESID 80 (A): 0.371 -0.181 0.513 0.029 -1.006 0.337 RESID 81 (K): -1.766 -0.039 1.136 -0.303 0.080 0.152 RESID 82 (F): 0.613 -0.120 -0.644 -0.287 0.136 -0.108 RESID 83 (Y): -0.391 -0.077 -1.919 0.366 0.521 0.048 RESID 84 (S): 2.134 -0.236 -0.515 -1.095 0.203 -0.170 RESID 85 (V): 4.062 -0.602 0.300 0.315 0.730 0.933 RESID 89 (Q): ----- -0.323 2.837 1.224 -0.230 ----- RESID 90 (I): -3.521 -0.144 0.132 -1.809 -0.018 -0.037 RESID 91 (V): 0.068 -0.999 0.509 1.142 -0.822 0.262 RESID 92 (V): -1.668 -0.719 0.517 1.721 -1.472 0.156 RESID 93 (I): -0.299 0.565 0.571 1.048 3.332 0.700 RESID 94 (H): -5.981 0.448 -1.624 -0.324 -1.550 0.828 RESID 95 (D): -7.252 0.482 2.842 -0.646 0.638 2.155 RESID 96 (E): 4.401 0.422 -1.192 -0.251 0.421 0.136 RESID 97 (L): 10.099 -0.077 0.230 0.690 1.980 0.128 RESID 98 (D): -6.059 0.100 -1.322 -0.987 -0.474 0.125 RESID 99 (I): 3.373 -0.495 0.151 0.029 0.207 -0.083 RESID 100 (D): 2.821 -0.065 -0.716 1.133 -0.141 -0.032 RESID 101 (F): 1.230 -0.557 -1.277 0.004 0.338 0.328 RESID 102 (G): 5.110 ----- -0.599 -0.041 ----- -0.194 RESID 103 (R): -0.791 -0.467 0.664 1.531 -1.672 0.200 RESID 104 (I): 5.532 -0.386 1.260 0.454 -1.345 0.143 RESID 105 (R): 2.638 0.134 -0.132 -2.865 0.693 0.219 RESID 106 (L): -1.556 0.775 1.705 -1.133 2.837 2.513 RESID 107 (K): ----- -0.496 0.869 1.364 2.221 ----- RESID 108 (L): 3.721 0.101 -0.066 -0.637 0.199 0.092 RESID 109 (G): 1.236 ----- -1.746 0.019 ----- -0.508 RESID 110 (G): -3.910 ----- 0.977 -0.126 ----- -0.788 RESID 111 (G): 13.042 ----- -1.924 -1.689 ----- 0.361 RESID 112 (E): ----- -0.186 0.708 2.006 -0.826 ----- RESID 113 (G): 0.046 ----- 0.291 0.831 ----- 0.429 RESID 114 (G): -2.332 ----- -0.697 0.444 ----- 0.455 RESID 115 (H): -1.065 0.558 -0.587 -4.001 2.347 -0.596 RESID 116 (N): ----- -0.178 0.504 -0.197 -0.892 ----- RESID 117 (G): 5.015 ----- -0.684 0.654 ----- 0.985 RESID 118 (L): 1.913 -0.079 0.151 0.737 0.976 0.087 RESID 119 (R): -1.668 0.042 -0.451 1.509 1.370 0.240 RESID 120 (S): -2.533 -0.025 1.877 -0.683 0.485 -0.400 RESID 121 (V): -1.469 -0.364 -0.983 1.674 0.179 0.657 RESID 122 (A): -0.453 0.284 1.308 0.520 0.266 0.369 RESID 123 (S): -0.978 -0.271 0.893 1.102 -0.311 0.269 RESID 124 (A): -0.679 -0.105 0.465 0.437 0.905 -0.104 RESID 125 (L): -2.143 0.013 -0.292 -0.745 0.383 0.197 RESID 126 (G): 1.105 ----- -0.749 -0.204 ----- -0.150 RESID 127 (T): 0.325 0.036 -2.835 -0.660 -3.224 0.048 RESID 128 (K): 0.050 0.024 3.293 0.531 -0.444 -0.152 RESID 129 (N): 10.332 -0.012 -2.385 0.555 -0.319 0.420 RESID 131 (H): ----- 0.339 1.183 4.393 1.942 ----- RESID 132 (R): -4.298 0.778 0.229 1.080 0.784 1.400 RESID 133 (V): 1.290 -0.271 -2.782 0.775 -0.745 0.317 RESID 134 (R): -3.664 -0.953 -0.470 -0.993 2.332 -0.322 RESID 135 (I): -3.093 0.004 0.024 -0.204 -0.637 0.471 RESID 136 (G): 0.237 ----- 1.191 3.136 ----- 0.062 RESID 137 (V): -13.569 1.076 1.144 -1.454 1.429 0.083 RESID 138 (G): 2.587 ----- -2.707 1.290 ----- 1.336 RESID 139 (R): -6.420 -0.396 1.097 0.333 -1.134 -0.611 RESID 141 (P): ----- 0.084 -0.563 0.433 0.535 ----- RESID 142 (G): -3.564 ----- 0.622 -0.158 ----- 0.307 RESID 143 (R): ----- -0.049 -0.154 -0.725 -1.656 ----- RESID 144 (K): 1.231 0.023 -0.748 1.127 1.797 -0.287 RESID 145 (D): 2.213 0.022 -0.184 -0.304 1.966 0.680 RESID 146 (P): ----- 0.521 -0.364 -0.072 1.015 ----- RESID 147 (A): 0.713 -0.003 0.327 0.192 0.017 0.357 RESID 148 (A): -1.881 0.032 1.142 0.167 -0.524 -0.558 RESID 149 (F): 0.550 -0.427 -0.054 2.497 1.753 0.403 RESID 150 (V): -13.546 0.023 -1.324 -1.424 -0.946 -1.113 RESID 151 (L): 3.685 0.043 -1.198 -1.929 -1.117 -0.853 RESID 152 (E): 0.669 -0.214 1.160 -0.717 1.513 -0.899 RESID 153 (N): -5.879 -0.293 2.207 -0.262 -1.510 -0.457 RESID 154 (F): -2.750 -0.819 3.704 3.733 -2.334 -0.872 RESID 155 (T): -4.608 0.314 0.876 0.428 -1.162 0.169 RESID 156 (A): -4.532 0.333 1.069 0.925 -0.711 0.281 RESID 157 (A): -1.299 0.140 1.364 0.036 0.389 0.064 RESID 158 (E): 0.540 -0.000 1.317 -0.022 2.395 0.031 RESID 159 (R): -0.564 -0.354 -1.148 1.497 1.308 0.936 RESID 160 (A): -3.155 -0.002 -0.328 -0.606 0.333 -0.336 RESID 161 (E): -1.340 0.121 -0.703 -0.212 2.964 0.170 RESID 162 (V): -1.611 0.283 -2.567 0.157 1.482 0.180 RESID 163 (P): ----- -0.155 0.048 0.281 -0.323 ----- RESID 164 (T): -2.819 0.252 -1.423 -0.921 0.012 -0.385 RESID 165 (I): 2.440 -0.030 0.138 -0.433 0.758 -0.587 RESID 166 (V): -2.695 -0.014 0.014 -0.931 0.120 0.665 RESID 167 (E): 0.458 -0.084 -0.486 0.115 -0.207 -0.885 RESID 168 (Q): 0.435 -0.083 0.487 1.248 0.660 0.500 RESID 169 (A): 0.527 -0.039 0.703 0.233 0.993 0.595 RESID 170 (A): 4.753 -0.248 -0.137 1.715 -1.589 0.093 RESID 171 (D): 1.684 -0.200 1.539 1.222 -1.414 0.874 RESID 172 (A): 1.499 -0.274 -1.511 -0.086 1.317 1.104 RESID 173 (T): 3.213 0.503 -0.453 1.869 -0.074 -0.314 RESID 174 (E): -3.364 -0.352 0.080 1.959 0.935 0.114 RESID 175 (L): -1.644 -0.214 -0.201 0.990 0.744 0.666 RESID 176 (L): -0.842 -0.656 -1.119 0.155 0.269 -0.038 RESID 177 (I): -0.456 0.280 -0.743 1.020 1.010 -0.302 RESID 178 (A): -2.727 0.946 1.680 -0.080 1.736 0.587 RESID 179 (Q): -4.141 0.037 1.857 -0.530 -2.136 0.675 RESID 180 (G): 2.698 ----- -0.423 -1.333 ----- 0.226 RESID 181 (L): ----- -0.662 -0.754 2.797 0.447 ----- RESID 182 (E): -3.708 0.094 0.167 1.099 -0.665 0.218 RESID 183 (P): ----- 0.011 2.502 -0.583 0.159 ----- RESID 184 (A): -1.650 -0.254 0.066 0.735 -0.327 -0.311 RESID 185 (Q): -0.400 -1.000 -0.706 0.379 0.554 0.659 RESID 186 (N): -2.471 -0.435 0.439 0.267 -0.242 -0.877 RESID 187 (T): -0.914 -0.357 -1.026 -0.576 -0.063 -0.557 RESID 188 (V): 2.302 0.236 0.837 0.564 -0.311 1.016 RESID 189 (H): -1.213 0.172 0.016 -1.947 -2.416 0.372 RESID 190 (A): 1.430 0.314 1.445 0.151 -0.057 -0.572 DATA CS_STAT_INFO N RMS: 3.613 ppm Count: 163 Average Difference: 0.521 +/- 3.586 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 205 Average Difference: 0.070 +/- 0.435 ppm DATA CS_STAT_INFO C RMS: 1.284 ppm Count: 182 Average Difference: -0.000 +/- 1.288 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 182 Average Difference: -0.335 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 159 Average Difference: -0.437 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 163 Average Difference: -0.134 +/- 0.622 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 125.228 -0.045 RESID 2 (A): HA 4.177 4.177 4.662 -0.485 RESID 2 (A): C 174.029 174.029 177.052 -3.023 RESID 2 (A): CA 51.859 51.859 51.513 0.346 RESID 2 (A): CB 19.596 19.596 19.478 0.118 RESID 2 (A): H 8.096 8.096 8.215 -0.119 RESID 3 (E): N 113.075 113.075 123.486 -10.411 RESID 3 (E): HA 4.199 4.199 4.703 -0.504 RESID 3 (E): C 175.812 175.812 173.874 1.938 RESID 3 (E): CA 53.503 53.503 52.650 0.853 RESID 3 (E): CB 31.584 31.584 29.826 1.758 RESID 3 (E): H 7.483 7.483 8.444 -0.961 RESID 4 (P): HA 4.775 4.775 4.623 0.152 RESID 4 (P): C 174.213 174.213 176.114 -1.901 RESID 4 (P): CA 62.271 62.271 61.919 0.352 RESID 4 (P): CB 34.529 34.529 31.866 2.663 RESID 5 (L): N 120.181 120.181 126.106 -5.925 RESID 5 (L): HA 4.300 4.300 4.264 0.036 RESID 5 (L): C 174.926 174.926 176.272 -1.346 RESID 5 (L): CA 54.188 54.188 54.361 -0.173 RESID 5 (L): CB 45.694 45.694 42.864 2.830 RESID 5 (L): H 7.953 7.953 8.646 -0.693 RESID 6 (L): N 124.663 124.663 127.662 -2.999 RESID 6 (L): HA 5.287 5.287 5.035 0.253 RESID 6 (L): C 173.293 173.293 174.905 -1.612 RESID 6 (L): CA 52.887 52.887 53.218 -0.331 RESID 6 (L): CB 45.694 45.694 43.420 2.274 RESID 6 (L): H 8.456 8.456 8.788 -0.332 RESID 7 (V): N 128.364 128.364 128.731 -0.367 RESID 7 (V): HA 4.999 4.999 4.892 0.107 RESID 7 (V): C 174.006 174.006 174.694 -0.688 RESID 7 (V): CA 60.353 60.353 60.926 -0.573 RESID 7 (V): CB 32.698 32.698 32.597 0.101 RESID 7 (V): H 9.456 9.456 8.785 0.671 RESID 8 (V): N 126.000 126.000 127.688 -1.688 RESID 8 (V): HA 5.054 5.054 4.313 0.741 RESID 8 (V): C 175.433 175.433 175.647 -0.214 RESID 8 (V): CA 59.737 59.737 60.764 -1.027 RESID 8 (V): CB 35.556 35.556 31.584 3.972 RESID 8 (V): H 9.571 9.571 8.422 1.149 RESID 9 (G): N 112.757 112.757 115.610 -2.853 RESID 9 (G): C 171.378 171.378 172.131 -0.753 RESID 9 (G): CA 44.804 44.804 43.397 1.407 RESID 9 (G): H 8.692 8.692 8.094 0.598 RESID 10 (L): N 119.466 119.466 120.765 -1.299 RESID 10 (L): HA 4.733 4.733 4.794 -0.061 RESID 10 (L): C 175.715 175.715 176.032 -0.317 RESID 10 (L): CA 54.188 54.188 53.587 0.601 RESID 10 (L): CB 42.543 42.543 44.570 -2.027 RESID 10 (L): H 7.147 7.147 8.146 -0.999 RESID 11 (G): N 109.192 109.192 110.328 -1.136 RESID 11 (G): C 170.233 170.233 173.084 -2.851 RESID 11 (G): CA 44.393 44.393 44.327 0.066 RESID 11 (G): H 7.281 7.281 8.550 -1.269 RESID 12 (N): N 115.701 115.701 117.565 -1.864 RESID 12 (N): HA 4.762 4.762 5.017 -0.255 RESID 12 (N): C 173.746 173.746 174.357 -0.611 RESID 12 (N): CA 49.941 49.941 49.561 0.380 RESID 12 (N): CB 41.516 41.516 39.187 2.329 RESID 12 (N): H 8.946 8.946 7.827 1.119 RESID 13 (P): HA 4.415 4.415 4.614 -0.199 RESID 13 (P): C 177.498 177.498 176.919 0.579 RESID 13 (P): CA 62.254 62.254 63.231 -0.977 RESID 13 (P): CB 31.926 31.926 32.041 -0.115 RESID 14 (G): N 108.978 108.978 103.714 5.264 RESID 14 (G): C 174.878 174.878 172.366 2.512 RESID 14 (G): CA 47.133 47.133 44.001 3.132 RESID 14 (G): H 8.464 8.464 7.677 0.787 RESID 16 (T): HA 4.265 4.265 4.026 0.239 RESID 16 (T): C 175.848 175.848 176.429 -0.581 RESID 16 (T): CA 65.148 65.148 65.327 -0.179 RESID 16 (T): CB 68.505 68.505 68.061 0.444 RESID 17 (Y): N 117.133 117.133 119.711 -2.578 RESID 17 (Y): HA 4.656 4.656 4.735 -0.079 RESID 17 (Y): C 177.649 177.649 177.277 0.372 RESID 17 (Y): CA 58.367 58.367 58.392 -0.024 RESID 17 (Y): CB 39.324 39.324 36.926 2.398 RESID 17 (Y): H 7.025 7.025 8.007 -0.982 RESID 18 (A): N 122.126 122.126 121.064 1.062 RESID 18 (A): HA 4.354 4.354 4.238 0.116 RESID 18 (A): C 178.212 178.212 177.807 0.405 RESID 18 (A): CA 55.627 55.627 53.662 1.965 RESID 18 (A): CB 19.939 19.939 18.677 1.262 RESID 18 (A): H 7.100 7.100 7.373 -0.273 RESID 19 (K): N 115.311 115.311 116.371 -1.060 RESID 19 (K): HA 4.683 4.683 4.562 0.121 RESID 19 (K): C 175.640 175.640 175.875 -0.235 RESID 19 (K): CA 54.942 54.942 55.197 -0.255 RESID 19 (K): CB 32.063 32.063 32.623 -0.560 RESID 19 (K): H 8.648 8.648 7.730 0.918 RESID 20 (T): N 108.478 108.478 109.954 -1.476 RESID 20 (T): HA 4.392 4.392 4.730 -0.338 RESID 20 (T): C 175.752 175.752 175.803 -0.051 RESID 20 (T): CA 60.970 60.970 59.569 1.401 RESID 20 (T): CB 72.932 72.932 71.717 1.215 RESID 20 (T): H 7.349 7.349 7.303 0.046 RESID 21 (R): N 117.638 117.638 122.196 -4.558 RESID 21 (R): HA 3.706 3.706 4.126 -0.420 RESID 21 (R): C 177.480 177.480 177.799 -0.319 RESID 21 (R): CA 60.083 60.083 59.000 1.083 RESID 21 (R): CB 29.957 29.957 30.209 -0.252 RESID 21 (R): H 7.011 7.011 9.130 -2.119 RESID 22 (H): N 115.074 115.074 113.702 1.372 RESID 22 (H): HA 3.861 3.861 4.689 -0.828 RESID 22 (H): C 173.274 173.274 175.272 -1.998 RESID 22 (H): CA 53.434 53.434 56.658 -3.224 RESID 22 (H): CB 29.460 29.460 29.529 -0.069 RESID 22 (H): H 8.162 8.162 8.741 -0.579 RESID 23 (N): N 116.439 116.439 117.003 -0.564 RESID 23 (N): HA 4.785 4.785 4.849 -0.064 RESID 23 (N): C 177.104 177.104 176.271 0.833 RESID 23 (N): CA 53.024 53.024 52.338 0.686 RESID 23 (N): CB 38.776 38.776 39.251 -0.475 RESID 23 (N): H 7.730 7.730 7.669 0.061 RESID 24 (L): N 123.226 123.226 119.273 3.953 RESID 24 (L): HA 4.346 4.346 4.109 0.237 RESID 24 (L): C 178.681 178.681 178.088 0.593 RESID 24 (L): CA 59.531 59.531 58.189 1.342 RESID 24 (L): CB 43.982 43.982 40.009 3.973 RESID 24 (L): H 7.939 7.939 7.330 0.609 RESID 25 (G): N 104.146 104.146 107.548 -3.402 RESID 25 (G): C 176.635 176.635 175.654 0.981 RESID 25 (G): CA 48.640 48.640 47.085 1.555 RESID 25 (G): H 9.209 9.209 8.070 1.139 RESID 26 (F): N 123.654 123.654 122.961 0.693 RESID 26 (F): HA 4.120 4.120 4.290 -0.170 RESID 26 (F): C 177.498 177.498 176.875 0.623 RESID 26 (F): CA 58.778 58.778 61.328 -2.550 RESID 26 (F): CB 37.269 37.269 39.536 -2.267 RESID 26 (F): H 7.089 7.089 7.863 -0.774 RESID 27 (M): N 117.508 117.508 117.749 -0.241 RESID 27 (M): HA 4.257 4.257 4.173 0.084 RESID 27 (M): C 179.977 179.977 178.582 1.395 RESID 27 (M): CA 59.839 59.839 58.071 1.768 RESID 27 (M): CB 33.377 33.377 32.053 1.325 RESID 27 (M): H 8.061 8.061 7.613 0.448 RESID 28 (V): N 119.068 119.068 118.750 0.318 RESID 28 (V): HA 3.622 3.622 3.628 -0.006 RESID 28 (V): C 177.818 177.818 177.903 -0.085 RESID 28 (V): CA 65.970 65.970 65.371 0.599 RESID 28 (V): CB 32.063 32.063 30.318 1.745 RESID 28 (V): H 8.325 8.325 8.264 0.061 RESID 29 (A): N 123.327 123.327 122.940 0.387 RESID 29 (A): HA 4.028 4.028 3.818 0.210 RESID 29 (A): C 178.831 178.831 179.596 -0.765 RESID 29 (A): CA 56.038 56.038 55.542 0.496 RESID 29 (A): CB 17.473 17.473 17.943 -0.470 RESID 29 (A): H 8.647 8.647 7.693 0.954 RESID 30 (D): N 118.148 118.148 117.529 0.619 RESID 30 (D): HA 4.679 4.679 4.372 0.307 RESID 30 (D): C 180.089 180.089 178.479 1.610 RESID 30 (D): CA 58.161 58.161 57.757 0.404 RESID 30 (D): CB 39.666 39.666 41.125 -1.459 RESID 30 (D): H 8.574 8.574 7.479 1.095 RESID 31 (V): N 123.410 123.410 117.742 5.668 RESID 31 (V): HA 3.795 3.795 3.896 -0.101 RESID 31 (V): C 180.070 180.070 177.977 2.093 RESID 31 (V): CA 66.724 66.724 65.652 1.072 RESID 31 (V): CB 31.584 31.584 31.369 0.215 RESID 31 (V): H 7.482 7.482 7.319 0.163 RESID 32 (L): N 121.772 121.772 117.565 4.207 RESID 32 (L): HA 3.866 3.866 4.154 -0.288 RESID 32 (L): C 178.249 178.249 178.519 -0.270 RESID 32 (L): CA 58.367 58.367 57.658 0.709 RESID 32 (L): CB 42.269 42.269 40.551 1.718 RESID 32 (L): H 8.785 8.785 8.158 0.627 RESID 33 (A): N 122.901 122.901 120.947 1.954 RESID 33 (A): HA 3.610 3.610 4.085 -0.475 RESID 33 (A): C 179.808 179.808 179.660 0.148 RESID 33 (A): CA 55.832 55.832 54.302 1.530 RESID 33 (A): CB 18.569 18.569 18.547 0.022 RESID 33 (A): H 8.711 8.711 7.407 1.304 RESID 34 (G): N 105.309 105.309 105.743 -0.434 RESID 34 (G): C 176.184 176.184 175.974 0.210 RESID 34 (G): CA 46.790 46.790 46.532 0.258 RESID 34 (G): H 7.665 7.665 8.295 -0.630 RESID 35 (R): N 121.117 121.117 119.521 1.596 RESID 35 (R): HA 4.115 4.115 4.154 -0.039 RESID 35 (R): C 178.812 178.812 177.525 1.287 RESID 35 (R): CA 59.394 59.394 57.482 1.912 RESID 35 (R): CB 29.666 29.666 29.504 0.162 RESID 35 (R): H 7.623 7.623 7.365 0.258 RESID 36 (I): N 120.413 120.413 116.169 4.244 RESID 36 (I): HA 3.722 3.722 4.120 -0.398 RESID 36 (I): C 177.142 177.142 176.949 0.193 RESID 36 (I): CA 64.600 64.600 60.965 3.635 RESID 36 (I): CB 38.776 38.776 38.469 0.307 RESID 36 (I): H 7.950 7.950 7.671 0.279 RESID 37 (G): N 107.419 107.419 108.287 -0.868 RESID 37 (G): C 174.307 174.307 174.438 -0.131 RESID 37 (G): CA 45.420 45.420 44.854 0.566 RESID 37 (G): H 8.305 8.305 7.592 0.713 RESID 38 (S): N 113.320 113.320 118.482 -5.162 RESID 38 (S): HA 4.683 4.683 4.667 0.016 RESID 38 (S): C 171.472 171.472 172.908 -1.436 RESID 38 (S): CA 56.654 56.654 58.169 -1.516 RESID 38 (S): CB 66.244 66.244 63.664 2.580 RESID 38 (S): H 7.101 7.101 8.128 -1.027 RESID 39 (A): N 123.838 123.838 126.851 -3.013 RESID 39 (A): HA 4.402 4.402 4.574 -0.172 RESID 39 (A): C 177.708 177.708 175.278 2.430 RESID 39 (A): CA 50.695 50.695 52.387 -1.692 RESID 39 (A): CB 20.624 20.624 21.249 -0.625 RESID 39 (A): H 8.032 8.032 8.428 -0.396 RESID 40 (F): N 118.117 118.117 122.598 -4.481 RESID 40 (F): HA 4.039 4.039 4.976 -0.937 RESID 40 (F): C 176.672 176.672 174.123 2.549 RESID 40 (F): CA 59.942 59.942 56.803 3.139 RESID 40 (F): CB 40.694 40.694 43.374 -2.680 RESID 40 (F): H 8.066 8.066 8.572 -0.506 RESID 41 (K): N 120.915 120.915 119.715 1.200 RESID 41 (K): HA 4.762 4.762 4.472 0.290 RESID 41 (K): C 176.034 176.034 175.435 0.599 RESID 41 (K): CA 54.736 54.736 54.389 0.347 RESID 41 (K): CB 36.310 36.310 34.492 1.817 RESID 41 (K): H 8.593 8.593 7.124 1.469 RESID 42 (V): N 123.504 123.504 121.625 1.879 RESID 42 (V): HA 3.832 3.832 3.907 -0.075 RESID 42 (V): C 175.377 175.377 175.343 0.034 RESID 42 (V): CA 64.874 64.874 63.188 1.686 RESID 42 (V): CB 31.926 31.926 31.576 0.350 RESID 42 (V): H 8.707 8.707 8.680 0.027 RESID 43 (H): N 132.195 132.195 129.598 2.597 RESID 43 (H): HA 4.525 4.525 4.755 -0.230 RESID 43 (H): C 175.104 175.104 174.132 0.972 RESID 43 (H): CA 56.106 56.106 54.657 1.449 RESID 43 (H): CB 31.721 31.721 31.454 0.267 RESID 43 (H): H 9.354 9.354 8.507 0.847 RESID 45 (K): HA 3.940 3.940 3.993 -0.053 RESID 45 (K): C 177.001 177.001 175.654 1.347 RESID 45 (K): CA 58.367 58.367 58.508 -0.141 RESID 45 (K): CB 32.200 32.200 31.391 0.809 RESID 46 (S): N 111.577 111.577 114.322 -2.745 RESID 46 (S): HA 4.414 4.414 4.296 0.118 RESID 46 (S): C 174.926 174.926 175.609 -0.683 RESID 46 (S): CA 60.011 60.011 57.541 2.470 RESID 46 (S): CB 65.354 65.354 64.083 1.271 RESID 46 (S): H 7.746 7.746 7.894 -0.148 RESID 47 (G): N 112.402 112.402 110.049 2.353 RESID 47 (G): C 173.180 173.180 173.791 -0.611 RESID 47 (G): CA 45.215 45.215 44.929 0.286 RESID 47 (G): H 8.692 8.692 8.454 0.238 RESID 48 (A): N 120.322 120.322 123.214 -2.892 RESID 48 (A): HA 4.416 4.416 4.756 -0.340 RESID 48 (A): C 175.621 175.621 176.325 -0.704 RESID 48 (A): CA 51.585 51.585 50.540 1.045 RESID 48 (A): CB 19.802 19.802 21.541 -1.739 RESID 48 (A): H 7.740 7.740 8.412 -0.672 RESID 49 (E): N 116.907 116.907 119.331 -2.424 RESID 49 (E): HA 4.926 4.926 4.563 0.363 RESID 49 (E): C 176.184 176.184 175.189 0.995 RESID 49 (E): CA 55.558 55.558 56.567 -1.009 RESID 49 (E): CB 31.858 31.858 30.173 1.685 RESID 49 (E): H 8.262 8.262 8.454 -0.192 RESID 50 (V): N 117.403 117.403 124.091 -6.688 RESID 50 (V): HA 5.840 5.840 5.020 0.820 RESID 50 (V): C 176.053 176.053 174.957 1.096 RESID 50 (V): CA 60.011 60.011 60.386 -0.375 RESID 50 (V): CB 38.091 38.091 35.173 2.918 RESID 50 (V): H 9.223 9.223 7.913 1.310 RESID 51 (V): N 125.278 125.278 126.524 -1.246 RESID 51 (V): HA 4.151 4.151 4.654 -0.503 RESID 51 (V): C 173.706 173.706 174.187 -0.481 RESID 51 (V): CA 61.449 61.449 60.160 1.289 RESID 51 (V): CB 35.899 35.899 35.142 0.757 RESID 51 (V): H 9.266 9.266 8.778 0.488 RESID 52 (T): N 115.674 115.674 125.548 -9.874 RESID 52 (T): HA 5.168 5.168 4.958 0.210 RESID 52 (T): C 173.669 173.669 173.951 -0.282 RESID 52 (T): CA 58.709 58.709 61.812 -3.103 RESID 52 (T): CB 70.628 70.628 69.990 0.638 RESID 52 (T): H 8.243 8.243 8.333 -0.090 RESID 53 (G): N 108.122 108.122 111.646 -3.524 RESID 53 (G): C 170.721 170.721 171.663 -0.942 RESID 53 (G): CA 45.489 45.489 45.507 -0.018 RESID 53 (G): H 7.908 7.908 8.808 -0.900 RESID 54 (R): N 120.750 120.750 120.221 0.529 RESID 54 (R): HA 5.105 5.105 5.139 -0.034 RESID 54 (R): C 175.095 175.095 174.849 0.246 RESID 54 (R): CA 55.010 55.010 55.083 -0.073 RESID 54 (R): CB 32.474 32.474 33.395 -0.921 RESID 54 (R): H 8.379 8.379 8.432 -0.053 RESID 55 (L): N 123.787 123.787 123.384 0.403 RESID 55 (L): HA 4.427 4.427 4.661 -0.234 RESID 55 (L): C 175.058 175.058 176.934 -1.876 RESID 55 (L): CA 53.572 53.572 53.940 -0.368 RESID 55 (L): CB 45.968 45.968 43.669 2.299 RESID 55 (L): H 8.777 8.777 8.374 0.403 RESID 56 (A): N 127.548 127.548 127.934 -0.386 RESID 56 (A): HA 3.930 3.930 3.919 0.011 RESID 56 (A): C 177.855 177.855 177.455 0.400 RESID 56 (A): CA 53.092 53.092 53.843 -0.751 RESID 56 (A): CB 17.610 17.610 17.846 -0.236 RESID 56 (A): H 9.275 9.275 8.972 0.303 RESID 57 (G): N 103.215 103.215 104.867 -1.652 RESID 57 (G): C 174.157 174.157 174.430 -0.273 RESID 57 (G): CA 45.694 45.694 45.442 0.252 RESID 57 (G): H 8.507 8.507 8.496 0.011 RESID 58 (T): N 119.802 119.802 120.051 -0.249 RESID 58 (T): HA 4.411 4.411 4.166 0.245 RESID 58 (T): C 172.711 172.711 174.184 -1.473 RESID 58 (T): CA 62.134 62.134 63.715 -1.581 RESID 58 (T): CB 71.313 71.313 69.411 1.902 RESID 58 (T): H 8.017 8.017 7.781 0.236 RESID 59 (S): N 122.901 122.901 120.346 2.555 RESID 59 (S): HA 4.492 4.492 4.760 -0.268 RESID 59 (S): C 173.537 173.537 173.949 -0.412 RESID 59 (S): CA 59.600 59.600 59.953 -0.353 RESID 59 (S): CB 63.367 63.367 63.638 -0.271 RESID 59 (S): H 9.013 9.013 8.515 0.498 RESID 60 (V): N 119.354 119.354 117.837 1.517 RESID 60 (V): HA 5.060 5.060 5.007 0.053 RESID 60 (V): C 174.926 174.926 173.876 1.050 RESID 60 (V): CA 59.326 59.326 60.156 -0.830 RESID 60 (V): CB 36.378 36.378 35.843 0.535 RESID 60 (V): H 8.836 8.836 9.060 -0.224 RESID 61 (V): N 124.480 124.480 118.211 6.269 RESID 61 (V): HA 4.165 4.165 4.677 -0.512 RESID 61 (V): C 173.218 173.218 174.362 -1.144 RESID 61 (V): CA 61.929 61.929 60.228 1.701 RESID 61 (V): CB 32.474 32.474 33.449 -0.975 RESID 61 (V): H 8.507 8.507 8.867 -0.360 RESID 62 (L): N 129.499 129.499 128.266 1.233 RESID 62 (L): HA 5.472 5.472 4.753 0.720 RESID 62 (L): C 175.095 175.095 175.704 -0.609 RESID 62 (L): CA 52.750 52.750 53.443 -0.693 RESID 62 (L): CB 44.872 44.872 42.172 2.700 RESID 62 (L): H 9.202 9.202 8.527 0.675 RESID 63 (A): N 126.661 126.661 127.410 -0.749 RESID 63 (A): HA 5.872 5.872 4.784 1.088 RESID 63 (A): C 175.583 175.583 175.593 -0.010 RESID 63 (A): CA 50.284 50.284 50.532 -0.248 RESID 63 (A): CB 25.556 25.556 20.917 4.639 RESID 63 (A): H 9.567 9.567 8.896 0.671 RESID 64 (K): N 117.967 117.967 123.811 -5.844 RESID 64 (K): HA 5.000 5.000 4.987 0.013 RESID 64 (K): C 174.057 174.057 173.744 0.313 RESID 64 (K): CA 53.298 53.298 52.907 0.391 RESID 64 (K): CB 34.734 34.734 32.417 2.317 RESID 64 (K): H 8.422 8.422 8.731 -0.309 RESID 65 (P): HA 4.534 4.534 4.556 -0.022 RESID 65 (P): C 174.946 174.946 176.802 -1.856 RESID 65 (P): CA 62.682 62.682 61.998 0.684 RESID 65 (P): CB 32.748 32.748 32.908 -0.160 RESID 66 (R): N 121.057 121.057 117.484 3.573 RESID 66 (R): HA 4.517 4.517 4.689 -0.172 RESID 66 (R): C 175.264 175.264 176.014 -0.750 RESID 66 (R): CA 54.942 54.942 55.731 -0.789 RESID 66 (R): CB 31.241 31.241 29.672 1.569 RESID 66 (R): H 9.377 9.377 8.688 0.689 RESID 67 (C): N 115.093 115.093 117.476 -2.383 RESID 67 (C): HA 4.706 4.706 4.707 -0.001 RESID 67 (C): C 172.092 172.092 174.819 -2.727 RESID 67 (C): CA 54.325 54.325 57.407 -3.082 RESID 67 (C): CB 30.899 30.899 28.956 1.943 RESID 67 (C): H 7.303 7.303 7.834 -0.531 RESID 68 (Y): N 115.888 115.888 117.619 -1.731 RESID 68 (Y): HA 4.420 4.420 4.382 0.038 RESID 68 (Y): C 178.080 178.080 177.561 0.519 RESID 68 (Y): CA 59.874 59.874 58.632 1.242 RESID 68 (Y): CB 38.365 38.365 39.139 -0.774 RESID 68 (Y): H 8.201 8.201 8.469 -0.268 RESID 69 (M): N 119.802 119.802 115.065 4.737 RESID 69 (M): HA 4.137 4.137 4.226 -0.089 RESID 69 (M): C 175.076 175.076 177.519 -2.443 RESID 69 (M): CA 58.641 58.641 57.971 0.670 RESID 69 (M): CB 33.090 33.090 32.608 0.481 RESID 69 (M): H 8.367 8.367 8.767 -0.400 RESID 70 (N): HA 4.295 4.295 4.473 -0.178 RESID 70 (N): C 175.274 175.274 176.501 -1.227 RESID 70 (N): CA 55.284 55.284 55.787 -0.503 RESID 70 (N): CB 37.474 37.474 37.974 -0.500 RESID 71 (E): N 117.111 117.111 117.920 -0.809 RESID 71 (E): HA 4.754 4.754 4.294 0.460 RESID 71 (E): C 176.823 176.823 177.285 -0.462 RESID 71 (E): CA 55.421 55.421 57.664 -2.243 RESID 71 (E): CB 31.036 31.036 28.685 2.351 RESID 71 (E): H 8.007 8.007 8.753 -0.746 RESID 72 (S): N 115.827 115.827 115.426 0.401 RESID 72 (S): HA 4.726 4.726 4.367 0.359 RESID 72 (S): C 177.029 177.029 176.967 0.062 RESID 72 (S): CA 63.778 63.778 60.965 2.813 RESID 72 (S): CB 63.890 63.890 62.706 1.184 RESID 72 (S): H 7.703 7.703 7.827 -0.124 RESID 73 (G): N 109.887 109.887 110.019 -0.132 RESID 73 (G): C 173.988 173.988 175.901 -1.913 RESID 73 (G): CA 48.434 48.434 46.344 2.090 RESID 73 (G): H 9.527 9.527 7.895 1.632 RESID 74 (R): N 119.068 119.068 118.723 0.345 RESID 74 (R): HA 4.179 4.179 4.276 -0.097 RESID 74 (R): C 176.973 176.973 177.759 -0.786 RESID 74 (R): CA 58.024 58.024 57.284 0.740 RESID 74 (R): CB 29.666 29.666 29.419 0.247 RESID 74 (R): H 8.207 8.207 7.397 0.810 RESID 75 (Q): N 113.474 113.474 117.479 -4.005 RESID 75 (Q): HA 4.623 4.623 4.398 0.225 RESID 75 (Q): C 175.840 175.840 177.334 -1.494 RESID 75 (Q): CA 57.613 57.613 56.209 1.404 RESID 75 (Q): CB 29.597 29.597 28.367 1.230 RESID 75 (Q): H 7.260 7.260 7.609 -0.349 RESID 76 (V): HA 3.430 3.430 3.716 -0.286 RESID 76 (V): C 176.463 176.463 177.309 -0.846 RESID 76 (V): CA 66.998 66.998 66.141 0.857 RESID 76 (V): CB 32.474 32.474 31.365 1.109 RESID 77 (G): N 104.918 104.918 108.388 -3.470 RESID 77 (G): C 175.472 175.472 173.111 2.361 RESID 77 (G): CA 48.229 48.229 48.219 0.010 RESID 77 (G): H 8.541 8.541 8.038 0.503 RESID 78 (P): HA 4.217 4.217 4.326 -0.109 RESID 78 (P): C 179.208 179.208 177.066 2.142 RESID 78 (P): CA 65.148 65.148 64.889 0.258 RESID 78 (P): CB 32.268 32.268 31.195 1.073 RESID 79 (L): N 119.649 119.649 118.270 1.379 RESID 79 (L): HA 3.954 3.954 4.461 -0.507 RESID 79 (L): C 177.367 177.367 178.145 -0.778 RESID 79 (L): CA 58.504 58.504 56.379 2.125 RESID 79 (L): CB 42.886 42.886 41.545 1.341 RESID 79 (L): H 7.466 7.466 7.392 0.074 RESID 80 (A): N 120.470 120.470 122.522 -2.052 RESID 80 (A): HA 3.888 3.888 3.956 -0.068 RESID 80 (A): C 179.939 179.939 179.371 0.568 RESID 80 (A): CA 55.490 55.490 55.756 -0.266 RESID 80 (A): CB 17.610 17.610 18.572 -0.962 RESID 80 (A): H 8.279 8.279 8.693 -0.414 RESID 81 (K): N 116.408 116.408 116.688 -0.280 RESID 81 (K): HA 4.094 4.094 4.147 -0.053 RESID 81 (K): C 179.920 179.920 178.620 1.300 RESID 81 (K): CA 58.915 58.915 58.733 0.182 RESID 81 (K): CB 32.337 32.337 32.317 0.020 RESID 81 (K): H 7.798 7.798 7.747 0.051 RESID 82 (F): N 121.199 121.199 118.290 2.909 RESID 82 (F): HA 4.035 4.035 4.339 -0.304 RESID 82 (F): C 177.254 177.254 176.835 0.419 RESID 82 (F): CA 61.449 61.449 60.377 1.072 RESID 82 (F): CB 38.913 38.913 39.144 -0.231 RESID 82 (F): H 8.489 8.489 7.859 0.629 RESID 83 (Y): N 114.176 114.176 115.253 -1.077 RESID 83 (Y): HA 4.404 4.404 4.654 -0.250 RESID 83 (Y): C 173.368 173.368 175.226 -1.858 RESID 83 (Y): CA 59.600 59.600 58.092 1.508 RESID 83 (Y): CB 39.050 39.050 38.772 0.279 RESID 83 (Y): H 7.634 7.634 7.881 -0.247 RESID 84 (S): N 114.910 114.910 113.730 1.180 RESID 84 (S): HA 4.020 4.020 4.215 -0.195 RESID 84 (S): C 173.518 173.518 174.465 -0.947 RESID 84 (S): CA 58.367 58.367 59.278 -0.910 RESID 84 (S): CB 61.244 61.244 62.065 -0.821 RESID 84 (S): H 7.674 7.674 7.751 -0.077 RESID 85 (V): N 120.291 120.291 117.944 2.347 RESID 85 (V): HA 3.957 3.957 4.450 -0.493 RESID 85 (V): C 174.171 174.171 174.132 0.039 RESID 85 (V): CA 59.326 59.326 59.491 -0.165 RESID 85 (V): CB 33.296 33.296 30.919 2.377 RESID 85 (V): H 8.456 8.456 7.926 0.530 RESID 89 (Q): HA 4.356 4.356 4.230 0.126 RESID 89 (Q): C 179.299 179.299 174.402 4.897 RESID 89 (Q): CA 55.832 55.832 54.750 1.082 RESID 89 (Q): CB 29.255 29.255 30.708 -1.453 RESID 90 (I): N 119.343 119.343 122.018 -2.675 RESID 90 (I): HA 4.062 4.062 4.594 -0.532 RESID 90 (I): C 175.020 175.020 174.481 0.539 RESID 90 (I): CA 60.627 60.627 59.770 0.857 RESID 90 (I): CB 38.365 38.365 37.571 0.794 RESID 90 (I): H 7.728 7.728 7.497 0.231 RESID 91 (V): N 127.979 127.979 128.391 -0.412 RESID 91 (V): HA 4.454 4.454 4.966 -0.512 RESID 91 (V): C 174.119 174.119 173.592 0.527 RESID 91 (V): CA 60.490 60.490 59.341 1.149 RESID 91 (V): CB 34.597 34.597 34.584 0.013 RESID 91 (V): H 9.358 9.358 8.945 0.413 RESID 92 (V): N 127.153 127.153 130.026 -2.873 RESID 92 (V): HA 4.155 4.155 4.698 -0.543 RESID 92 (V): C 174.326 174.326 175.153 -0.827 RESID 92 (V): CA 61.107 61.107 60.555 0.552 RESID 92 (V): CB 33.570 33.570 33.046 0.524 RESID 92 (V): H 9.268 9.268 7.803 1.465 RESID 93 (I): N 128.894 128.894 123.280 5.614 RESID 93 (I): HA 5.000 5.000 5.067 -0.067 RESID 93 (I): C 174.945 174.945 174.674 0.271 RESID 93 (I): CA 60.970 60.970 59.342 1.628 RESID 93 (I): CB 39.461 39.461 38.650 0.811 RESID 93 (I): H 9.198 9.198 8.634 0.564 RESID 94 (H): N 121.624 121.624 126.074 -4.450 RESID 94 (H): HA 5.424 5.424 4.880 0.544 RESID 94 (H): C 171.510 171.510 173.199 -1.689 RESID 94 (H): CA 54.188 54.188 54.026 0.162 RESID 94 (H): CB 32.748 32.748 34.868 -2.120 RESID 94 (H): H 8.762 8.762 8.633 0.129 RESID 95 (D): N 115.353 115.353 121.194 -5.841 RESID 95 (D): HA 5.104 5.104 4.887 0.217 RESID 95 (D): C 177.555 177.555 175.789 1.766 RESID 95 (D): CA 52.818 52.818 54.536 -1.718 RESID 95 (D): CB 42.064 42.064 41.187 0.877 RESID 95 (D): H 10.045 10.045 8.602 1.443 RESID 96 (E): N 125.562 125.562 126.446 -0.884 RESID 96 (E): HA 5.234 5.234 4.776 0.458 RESID 96 (E): C 175.245 175.245 176.428 -1.183 RESID 96 (E): CA 54.599 54.599 54.139 0.460 RESID 96 (E): CB 34.255 34.255 33.449 0.806 RESID 96 (E): H 9.100 9.100 9.191 -0.091 RESID 97 (L): N 130.882 130.882 123.863 7.019 RESID 97 (L): HA 4.508 4.508 4.865 -0.357 RESID 97 (L): C 177.911 177.911 177.685 0.226 RESID 97 (L): CA 56.928 56.928 55.483 1.445 RESID 97 (L): CB 43.639 43.639 41.953 1.686 RESID 97 (L): H 8.774 8.774 8.928 -0.154 RESID 98 (D): N 114.282 114.282 119.928 -5.646 RESID 98 (D): HA 4.465 4.465 4.341 0.124 RESID 98 (D): C 175.339 175.339 175.745 -0.406 RESID 98 (D): CA 55.969 55.969 57.376 -1.407 RESID 98 (D): CB 40.625 40.625 41.530 -0.905 RESID 98 (D): H 8.729 8.729 8.188 0.541 RESID 99 (I): N 116.163 116.163 117.583 -1.420 RESID 99 (I): HA 3.886 3.886 4.267 -0.381 RESID 99 (I): C 174.044 174.044 174.700 -0.656 RESID 99 (I): CA 59.394 59.394 59.598 -0.204 RESID 99 (I): CB 40.968 40.968 39.993 0.975 RESID 99 (I): H 7.149 7.149 7.232 -0.083 RESID 100 (D): N 122.370 122.370 124.273 -1.903 RESID 100 (D): HA 4.301 4.301 4.613 -0.312 RESID 100 (D): C 175.321 175.321 175.903 -0.582 RESID 100 (D): CA 55.216 55.216 54.963 0.253 RESID 100 (D): CB 41.584 41.584 42.016 -0.432 RESID 100 (D): H 8.109 8.109 8.626 -0.517 RESID 101 (F): N 119.674 119.674 122.071 -2.397 RESID 101 (F): HA 4.033 4.033 4.443 -0.410 RESID 101 (F): C 176.654 176.654 176.849 -0.195 RESID 101 (F): CA 59.463 59.463 59.956 -0.493 RESID 101 (F): CB 39.324 39.324 39.636 -0.312 RESID 101 (F): H 8.598 8.598 8.858 -0.260 RESID 102 (G): N 116.800 116.800 114.521 2.279 RESID 102 (G): C 172.749 172.749 173.300 -0.551 RESID 102 (G): CA 45.215 45.215 44.921 0.294 RESID 102 (G): H 8.550 8.550 7.826 0.724 RESID 103 (R): N 118.304 118.304 119.909 -1.605 RESID 103 (R): HA 4.538 4.538 4.886 -0.348 RESID 103 (R): C 175.114 175.114 173.884 1.230 RESID 103 (R): CA 54.736 54.736 53.975 0.761 RESID 103 (R): CB 31.310 31.310 33.819 -2.510 RESID 103 (R): H 7.730 7.730 7.355 0.375 RESID 104 (I): N 122.440 122.440 116.203 6.237 RESID 104 (I): HA 4.971 4.971 4.861 0.110 RESID 104 (I): C 175.884 175.884 174.905 0.979 RESID 104 (I): CA 59.805 59.805 58.869 0.936 RESID 104 (I): CB 40.968 40.968 41.201 -0.233 RESID 104 (I): H 8.687 8.687 8.297 0.390 RESID 105 (R): N 124.391 124.391 121.276 3.115 RESID 105 (R): HA 4.902 4.902 4.730 0.172 RESID 105 (R): C 174.157 174.157 174.472 -0.315 RESID 105 (R): CA 51.914 51.914 54.831 -2.917 RESID 105 (R): CB 34.597 34.597 33.609 0.988 RESID 105 (R): H 9.025 9.025 8.822 0.203 RESID 106 (L): N 123.612 123.612 124.606 -0.994 RESID 106 (L): HA 5.531 5.531 4.868 0.663 RESID 106 (L): C 178.303 178.303 176.419 1.884 RESID 106 (L): CA 53.161 53.161 54.221 -1.060 RESID 106 (L): CB 45.420 45.420 43.549 1.871 RESID 106 (L): H 11.263 11.263 8.795 2.468 RESID 107 (K): HA 4.076 4.076 4.706 -0.630 RESID 107 (K): C 175.241 175.241 174.170 1.071 RESID 107 (K): CA 56.419 56.419 55.339 1.080 RESID 107 (K): CB 38.913 38.913 37.121 1.792 RESID 108 (L): N 125.733 125.733 121.579 4.154 RESID 108 (L): HA 4.663 4.663 4.874 -0.211 RESID 108 (L): C 176.152 176.152 175.918 0.234 RESID 108 (L): CA 54.325 54.325 55.090 -0.765 RESID 108 (L): CB 42.374 42.374 40.779 1.595 RESID 108 (L): H 8.488 8.488 8.574 -0.086 RESID 109 (G): N 113.088 113.088 111.744 1.344 RESID 109 (G): C 171.829 171.829 173.216 -1.387 RESID 109 (G): CA 44.461 44.461 45.446 -0.985 RESID 109 (G): H 7.427 7.427 7.656 -0.229 RESID 110 (G): N 102.747 102.747 107.481 -4.734 RESID 110 (G): C 174.538 174.538 173.471 1.067 RESID 110 (G): CA 44.050 44.050 43.596 0.454 RESID 110 (G): H 7.685 7.685 8.506 -0.821 RESID 111 (G): N 117.376 117.376 106.476 10.900 RESID 111 (G): C 172.020 172.020 173.420 -1.400 RESID 111 (G): CA 43.845 43.845 44.837 -0.991 RESID 111 (G): H 8.252 8.252 8.313 -0.061 RESID 112 (E): HA 4.194 4.194 4.771 -0.577 RESID 112 (E): C 177.997 177.997 176.686 1.311 RESID 112 (E): CA 57.202 57.202 55.514 1.688 RESID 112 (E): CB 29.489 29.489 30.668 -1.179 RESID 113 (G): N 110.029 110.029 107.996 2.033 RESID 113 (G): C 175.583 175.583 175.110 0.473 RESID 113 (G): CA 46.996 46.996 45.279 1.717 RESID 113 (G): H 8.638 8.638 7.666 0.972 RESID 114 (G): N 107.830 107.830 109.181 -1.351 RESID 114 (G): C 173.838 173.838 175.157 -1.319 RESID 114 (G): CA 45.352 45.352 45.382 -0.030 RESID 114 (G): H 8.579 8.579 8.893 -0.314 RESID 115 (H): N 122.890 122.890 117.343 5.547 RESID 115 (H): HA 4.703 4.703 4.205 0.498 RESID 115 (H): C 176.520 176.520 175.616 0.904 RESID 115 (H): CA 57.956 57.956 58.550 -0.594 RESID 115 (H): CB 32.405 32.405 27.866 4.538 RESID 115 (H): H 7.830 7.830 8.587 -0.757 RESID 116 (N): HA 4.296 4.296 4.426 -0.130 RESID 116 (N): C 178.246 178.246 176.770 1.476 RESID 116 (N): CA 56.380 56.380 56.789 -0.409 RESID 116 (N): CB 36.721 36.721 38.399 -1.678 RESID 117 (G): N 113.570 113.570 106.429 7.141 RESID 117 (G): C 175.114 175.114 176.286 -1.172 RESID 117 (G): CA 47.407 47.407 46.138 1.270 RESID 117 (G): H 9.245 9.245 8.627 0.618 RESID 118 (L): N 123.746 123.746 121.878 1.868 RESID 118 (L): HA 3.836 3.836 4.249 -0.413 RESID 118 (L): C 179.150 179.150 178.229 0.921 RESID 118 (L): CA 58.093 58.093 56.681 1.412 RESID 118 (L): CB 42.338 42.338 41.871 0.467 RESID 118 (L): H 8.133 8.133 7.047 1.086 RESID 119 (R): N 117.495 117.495 119.465 -1.970 RESID 119 (R): HA 4.061 4.061 3.835 0.226 RESID 119 (R): C 178.400 178.400 178.145 0.255 RESID 119 (R): CA 59.737 59.737 59.714 0.023 RESID 119 (R): CB 30.488 30.488 29.175 1.312 RESID 119 (R): H 8.234 8.234 8.385 -0.151 RESID 120 (S): N 112.769 112.769 116.426 -3.657 RESID 120 (S): HA 4.218 4.218 4.193 0.025 RESID 120 (S): C 178.568 178.568 176.722 1.846 RESID 120 (S): CA 60.901 60.901 61.437 -0.536 RESID 120 (S): CB 63.367 63.367 62.883 0.484 RESID 120 (S): H 7.283 7.283 7.664 -0.381 RESID 121 (V): N 120.291 120.291 121.673 -1.382 RESID 121 (V): HA 3.259 3.259 3.836 -0.577 RESID 121 (V): C 176.485 176.485 177.696 -1.211 RESID 121 (V): CA 68.094 68.094 65.138 2.957 RESID 121 (V): CB 31.584 31.584 30.897 0.687 RESID 121 (V): H 8.263 8.263 7.414 0.849 RESID 122 (A): N 120.702 120.702 123.808 -3.106 RESID 122 (A): HA 4.485 4.485 4.339 0.146 RESID 122 (A): C 181.178 181.178 180.210 0.968 RESID 122 (A): CA 55.284 55.284 55.069 0.215 RESID 122 (A): CB 18.569 18.569 18.513 0.056 RESID 122 (A): H 8.708 8.708 7.933 0.775 RESID 123 (S): N 113.198 113.198 114.076 -0.878 RESID 123 (S): HA 4.049 4.049 4.291 -0.242 RESID 123 (S): C 176.672 176.672 176.552 0.120 RESID 123 (S): CA 61.312 61.312 61.075 0.237 RESID 123 (S): CB 62.888 62.888 62.824 0.064 RESID 123 (S): H 8.137 8.137 8.630 -0.493 RESID 124 (A): N 122.798 122.798 124.466 -1.668 RESID 124 (A): HA 4.136 4.136 4.238 -0.102 RESID 124 (A): C 180.052 180.052 178.923 1.129 RESID 124 (A): CA 54.668 54.668 54.403 0.265 RESID 124 (A): CB 19.870 19.870 18.699 1.171 RESID 124 (A): H 7.692 7.692 7.638 0.054 RESID 125 (L): N 114.359 114.359 117.162 -2.803 RESID 125 (L): HA 4.191 4.191 4.175 0.016 RESID 125 (L): C 178.024 178.024 178.174 -0.150 RESID 125 (L): CA 55.490 55.490 55.142 0.348 RESID 125 (L): CB 42.954 42.954 42.810 0.144 RESID 125 (L): H 8.219 8.219 7.832 0.387 RESID 126 (G): N 106.746 106.746 105.739 1.007 RESID 126 (G): C 173.124 173.124 174.271 -1.147 RESID 126 (G): CA 45.557 45.557 45.142 0.416 RESID 126 (G): H 7.910 7.910 8.317 -0.407 RESID 127 (T): N 112.372 112.372 112.648 -0.276 RESID 127 (T): HA 4.586 4.586 4.544 0.042 RESID 127 (T): C 170.252 170.252 173.755 -3.503 RESID 127 (T): CA 59.463 59.463 60.345 -0.882 RESID 127 (T): CB 67.751 67.751 69.904 -2.153 RESID 127 (T): H 7.611 7.611 7.458 0.153 RESID 128 (K): N 120.933 120.933 119.690 1.243 RESID 128 (K): HA 4.314 4.314 4.093 0.221 RESID 128 (K): C 178.400 178.400 177.028 1.372 RESID 128 (K): CA 56.038 56.038 58.128 -2.090 RESID 128 (K): CB 32.748 32.748 32.181 0.567 RESID 128 (K): H 8.075 8.075 8.618 -0.543 RESID 129 (N): N 124.675 124.675 113.418 11.257 RESID 129 (N): HA 4.304 4.304 4.308 -0.004 RESID 129 (N): C 171.284 171.284 173.992 -2.708 RESID 129 (N): CA 54.120 54.120 55.299 -1.179 RESID 129 (N): CB 37.063 37.063 38.392 -1.329 RESID 129 (N): H 8.736 8.736 7.969 0.767 RESID 131 (H): HA 5.091 5.091 4.937 0.154 RESID 131 (H): C 175.397 175.397 172.846 2.551 RESID 131 (H): CA 60.148 60.148 55.234 4.914 RESID 131 (H): CB 30.967 30.967 32.127 -1.160 RESID 132 (R): N 119.440 119.440 117.466 1.974 RESID 132 (R): HA 5.949 5.949 4.877 1.072 RESID 132 (R): C 174.945 174.945 174.233 0.712 RESID 132 (R): CA 55.558 55.558 54.629 0.929 RESID 132 (R): CB 32.679 32.679 34.193 -1.514 RESID 132 (R): H 9.525 9.525 8.476 1.049 RESID 133 (V): N 124.107 124.107 119.738 4.369 RESID 133 (V): HA 4.107 4.107 4.587 -0.480 RESID 133 (V): C 172.805 172.805 174.626 -1.821 RESID 133 (V): CA 62.477 62.477 60.837 1.641 RESID 133 (V): CB 32.405 32.405 33.640 -1.235 RESID 133 (V): H 8.669 8.669 8.938 -0.269 RESID 134 (R): N 123.782 123.782 126.696 -2.914 RESID 134 (R): HA 3.624 3.624 4.866 -1.242 RESID 134 (R): C 174.964 174.964 175.383 -0.419 RESID 134 (R): CA 53.914 53.914 54.880 -0.966 RESID 134 (R): CB 32.063 32.063 31.347 0.716 RESID 134 (R): H 8.822 8.822 9.254 -0.432 RESID 135 (I): N 122.618 122.618 127.194 -4.576 RESID 135 (I): HA 4.300 4.300 4.152 0.148 RESID 135 (I): C 175.809 175.809 175.533 0.276 RESID 135 (I): CA 60.627 60.627 60.261 0.366 RESID 135 (I): CB 38.433 38.433 38.085 0.348 RESID 135 (I): H 8.532 8.532 9.076 -0.544 RESID 136 (G): N 116.268 116.268 117.031 -0.763 RESID 136 (G): C 175.302 175.302 174.890 0.412 RESID 136 (G): CA 48.434 48.434 45.308 3.126 RESID 136 (G): H 9.240 9.240 8.365 0.875 RESID 137 (V): N 111.669 111.669 126.933 -15.264 RESID 137 (V): HA 5.195 5.195 4.422 0.773 RESID 137 (V): C 176.691 176.691 176.288 0.403 RESID 137 (V): CA 60.216 60.216 61.622 -1.406 RESID 137 (V): CB 33.844 33.844 32.938 0.906 RESID 137 (V): H 8.370 8.370 8.529 -0.159 RESID 138 (G): N 111.577 111.577 109.350 2.227 RESID 138 (G): C 169.895 169.895 173.335 -3.440 RESID 138 (G): CA 45.489 45.489 44.816 0.673 RESID 138 (G): H 8.524 8.524 8.028 0.496 RESID 139 (R): N 112.983 112.983 119.714 -6.731 RESID 139 (R): HA 4.385 4.385 4.709 -0.324 RESID 139 (R): C 175.133 175.133 174.012 1.121 RESID 139 (R): CA 53.161 53.161 52.681 0.480 RESID 139 (R): CB 29.666 29.666 29.497 0.169 RESID 139 (R): H 7.603 7.603 8.467 -0.864 RESID 141 (P): HA 4.633 4.633 4.473 0.160 RESID 141 (P): C 176.503 176.503 176.001 0.502 RESID 141 (P): CA 62.956 62.956 62.834 0.123 RESID 141 (P): CB 32.953 32.953 32.612 0.341 RESID 142 (G): N 107.144 107.144 109.552 -2.408 RESID 142 (G): C 175.076 175.076 173.739 1.337 RESID 142 (G): CA 44.530 44.530 45.459 -0.929 RESID 142 (G): H 8.228 8.228 7.911 0.317 RESID 143 (R): HA 4.265 4.265 4.460 -0.195 RESID 143 (R): C 175.848 175.848 176.121 -0.273 RESID 143 (R): CA 55.421 55.421 56.114 -0.693 RESID 143 (R): CB 29.118 29.118 31.073 -1.956 RESID 144 (K): N 121.850 121.850 121.491 0.359 RESID 144 (K): HA 4.059 4.059 4.595 -0.536 RESID 144 (K): C 175.152 175.152 174.931 0.221 RESID 144 (K): CA 56.312 56.312 55.252 1.060 RESID 144 (K): CB 32.611 32.611 34.411 -1.800 RESID 144 (K): H 7.542 7.542 7.750 -0.208 RESID 145 (D): N 126.413 126.413 124.222 2.191 RESID 145 (D): HA 4.703 4.703 4.705 -0.002 RESID 145 (D): C 176.208 176.208 176.425 -0.217 RESID 145 (D): CA 52.339 52.339 53.975 -1.636 RESID 145 (D): CB 42.406 42.406 41.190 1.216 RESID 145 (D): H 8.507 8.507 8.607 -0.100 RESID 146 (P): HA 4.673 4.673 4.709 -0.036 RESID 146 (P): C 177.555 177.555 177.723 -0.168 RESID 146 (P): CA 65.628 65.628 65.159 0.469 RESID 146 (P): CB 32.542 32.542 31.824 0.718 RESID 147 (A): N 119.068 119.068 121.456 -2.388 RESID 147 (A): HA 3.996 3.996 3.967 0.029 RESID 147 (A): C 179.236 179.236 179.106 0.130 RESID 147 (A): CA 54.599 54.599 54.583 0.016 RESID 147 (A): CB 18.363 18.363 18.175 0.188 RESID 147 (A): H 8.161 8.161 8.132 0.029 RESID 148 (A): N 118.488 118.488 119.205 -0.717 RESID 148 (A): HA 4.167 4.167 4.236 -0.069 RESID 148 (A): C 180.397 180.397 178.408 1.989 RESID 148 (A): CA 54.188 54.188 53.807 0.381 RESID 148 (A): CB 18.774 18.774 18.870 -0.096 RESID 148 (A): H 7.210 7.210 7.590 -0.380 RESID 149 (F): N 118.247 118.247 115.614 2.633 RESID 149 (F): HA 4.138 4.138 4.443 -0.305 RESID 149 (F): C 178.080 178.080 177.914 0.166 RESID 149 (F): CA 60.353 60.353 59.762 0.591 RESID 149 (F): CB 40.831 40.831 39.294 1.538 RESID 149 (F): H 8.099 8.099 7.136 0.963 RESID 150 (V): N 107.786 107.786 120.723 -12.937 RESID 150 (V): HA 3.837 3.837 3.870 -0.033 RESID 150 (V): C 174.757 174.757 175.888 -1.131 RESID 150 (V): CA 63.847 63.847 64.626 -0.780 RESID 150 (V): CB 30.762 30.762 31.801 -1.039 RESID 150 (V): H 7.587 7.587 8.325 -0.738 RESID 151 (L): N 118.783 118.783 110.022 8.761 RESID 151 (L): HA 4.475 4.475 4.539 -0.064 RESID 151 (L): C 174.926 174.926 175.533 -0.607 RESID 151 (L): CA 53.709 53.709 54.970 -1.261 RESID 151 (L): CB 41.036 41.036 41.638 -0.602 RESID 151 (L): H 6.914 6.914 7.663 -0.749 RESID 152 (E): N 118.356 118.356 116.616 1.740 RESID 152 (E): HA 4.325 4.325 4.561 -0.236 RESID 152 (E): C 175.752 175.752 174.560 1.192 RESID 152 (E): CA 54.599 54.599 55.825 -1.226 RESID 152 (E): CB 31.995 31.995 31.265 0.730 RESID 152 (E): H 6.823 6.823 7.645 -0.822 RESID 153 (N): N 116.805 116.805 121.922 -5.117 RESID 153 (N): HA 4.603 4.603 5.003 -0.400 RESID 153 (N): C 175.734 175.734 174.473 1.261 RESID 153 (N): CA 52.750 52.750 52.588 0.162 RESID 153 (N): CB 38.844 38.844 41.024 -2.180 RESID 153 (N): H 8.064 8.064 8.453 -0.389 RESID 154 (F): N 116.744 116.744 119.622 -2.878 RESID 154 (F): HA 4.325 4.325 4.908 -0.583 RESID 154 (F): C 177.142 177.142 174.717 2.425 RESID 154 (F): CA 60.148 60.148 55.332 4.816 RESID 154 (F): CB 38.776 38.776 38.306 0.470 RESID 154 (F): H 7.410 7.410 8.234 -0.824 RESID 155 (T): N 113.714 113.714 119.969 -6.255 RESID 155 (T): HA 4.691 4.691 4.002 0.689 RESID 155 (T): C 174.870 174.870 175.680 -0.810 RESID 155 (T): CA 61.648 61.648 62.667 -1.019 RESID 155 (T): CB 70.697 70.697 69.410 1.287 RESID 155 (T): H 9.356 9.356 7.270 2.086 RESID 156 (A): N 122.937 122.937 131.056 -8.119 RESID 156 (A): HA 4.339 4.339 3.976 0.363 RESID 156 (A): C 180.132 180.132 179.304 0.828 RESID 156 (A): CA 56.106 56.106 54.938 1.168 RESID 156 (A): CB 17.952 17.952 18.292 -0.340 RESID 156 (A): H 8.931 8.931 8.809 0.122 RESID 157 (A): N 118.892 118.892 121.312 -2.420 RESID 157 (A): HA 4.167 4.167 4.021 0.146 RESID 157 (A): C 181.009 181.009 179.236 1.773 RESID 157 (A): CA 54.668 54.668 54.941 -0.273 RESID 157 (A): CB 18.500 18.500 18.240 0.260 RESID 157 (A): H 8.248 8.248 8.231 0.017 RESID 158 (E): N 118.304 118.304 117.239 1.065 RESID 158 (E): HA 3.778 3.778 3.515 0.263 RESID 158 (E): C 179.920 179.920 179.309 0.611 RESID 158 (E): CA 58.298 58.298 58.092 0.206 RESID 158 (E): CB 30.762 30.762 28.181 2.581 RESID 158 (E): H 7.486 7.486 7.866 -0.380 RESID 159 (R): N 118.363 118.363 119.472 -1.109 RESID 159 (R): HA 3.703 3.703 4.121 -0.418 RESID 159 (R): C 177.793 177.793 177.494 0.299 RESID 159 (R): CA 59.763 59.763 58.269 1.494 RESID 159 (R): CB 30.419 30.419 29.393 1.026 RESID 159 (R): H 9.117 9.117 8.057 1.060 RESID 160 (A): N 118.334 118.334 119.632 -1.298 RESID 160 (A): HA 4.182 4.182 4.365 -0.183 RESID 160 (A): C 178.512 178.512 178.317 0.195 RESID 160 (A): CA 54.325 54.325 53.760 0.565 RESID 160 (A): CB 18.774 18.774 19.224 -0.450 RESID 160 (A): H 7.227 7.227 7.524 -0.297 RESID 161 (E): N 114.910 114.910 117.657 -2.747 RESID 161 (E): HA 4.543 4.543 4.594 -0.051 RESID 161 (E): C 177.085 177.085 178.225 -1.140 RESID 161 (E): CA 56.243 56.243 57.131 -0.888 RESID 161 (E): CB 31.926 31.926 30.498 1.428 RESID 161 (E): H 7.705 7.705 7.728 -0.023 RESID 162 (V): N 120.126 120.126 121.369 -1.243 RESID 162 (V): HA 4.153 4.153 4.035 0.118 RESID 162 (V): C 173.208 173.208 175.550 -2.342 RESID 162 (V): CA 68.779 68.779 67.954 0.825 RESID 162 (V): CB 30.214 30.214 29.095 1.119 RESID 162 (V): H 7.509 7.509 7.680 -0.171 RESID 163 (P): HA 4.158 4.158 4.279 -0.121 RESID 163 (P): C 179.146 179.146 178.645 0.501 RESID 163 (P): CA 66.724 66.724 66.319 0.405 RESID 163 (P): CB 30.762 30.762 30.984 -0.222 RESID 164 (T): N 113.503 113.503 113.073 0.430 RESID 164 (T): HA 4.295 4.295 4.011 0.284 RESID 164 (T): C 175.696 175.696 176.739 -1.043 RESID 164 (T): CA 66.244 66.244 66.031 0.213 RESID 164 (T): CB 68.710 68.710 67.925 0.784 RESID 164 (T): H 7.260 7.260 8.303 -1.043 RESID 165 (I): N 124.266 124.266 122.526 1.740 RESID 165 (I): HA 3.725 3.725 3.586 0.139 RESID 165 (I): C 177.949 177.949 178.038 -0.089 RESID 165 (I): CA 65.148 65.148 64.734 0.414 RESID 165 (I): CB 38.433 38.433 37.484 0.949 RESID 165 (I): H 7.781 7.781 7.225 0.556 RESID 166 (V): N 117.723 117.723 119.908 -2.185 RESID 166 (V): HA 3.511 3.511 3.376 0.135 RESID 166 (V): C 178.062 178.062 178.070 -0.008 RESID 166 (V): CA 66.792 66.792 66.849 -0.057 RESID 166 (V): CB 31.378 31.378 31.365 0.013 RESID 166 (V): H 8.605 8.605 7.702 0.903 RESID 167 (E): N 119.572 119.572 118.181 1.391 RESID 167 (E): HA 3.843 3.843 3.940 -0.097 RESID 167 (E): C 179.000 179.000 179.300 -0.300 RESID 167 (E): CA 59.805 59.805 59.320 0.485 RESID 167 (E): CB 29.186 29.186 29.167 0.019 RESID 167 (E): H 7.408 7.408 8.148 -0.740 RESID 168 (Q): N 118.334 118.334 117.882 0.452 RESID 168 (Q): HA 3.967 3.967 3.853 0.114 RESID 168 (Q): C 179.038 179.038 177.957 1.081 RESID 168 (Q): CA 59.463 59.463 57.758 1.705 RESID 168 (Q): CB 28.912 28.912 28.316 0.596 RESID 168 (Q): H 8.298 8.298 7.561 0.737 RESID 169 (A): N 123.008 123.008 121.190 1.818 RESID 169 (A): HA 4.062 4.062 3.957 0.105 RESID 169 (A): C 180.408 180.408 178.964 1.444 RESID 169 (A): CA 55.216 55.216 54.393 0.823 RESID 169 (A): CB 19.185 19.185 18.044 1.141 RESID 169 (A): H 9.106 9.106 7.941 1.165 RESID 170 (A): N 125.275 125.275 121.776 3.499 RESID 170 (A): HA 3.930 3.930 3.887 0.043 RESID 170 (A): C 178.831 178.831 178.984 -0.153 RESID 170 (A): CA 55.969 55.969 55.506 0.463 RESID 170 (A): CB 17.130 17.130 18.078 -0.948 RESID 170 (A): H 8.364 8.364 7.690 0.674 RESID 171 (D): N 120.702 120.702 119.559 1.143 RESID 171 (D): HA 4.253 4.253 4.304 -0.051 RESID 171 (D): C 179.507 179.507 178.495 1.012 RESID 171 (D): CA 57.887 57.887 58.059 -0.173 RESID 171 (D): CB 39.735 39.735 40.356 -0.621 RESID 171 (D): H 8.656 8.656 7.890 0.766 RESID 172 (A): N 122.759 122.759 122.048 0.711 RESID 172 (A): HA 3.940 3.940 4.167 -0.227 RESID 172 (A): C 178.137 178.137 179.764 -1.627 RESID 172 (A): CA 55.010 55.010 55.233 -0.223 RESID 172 (A): CB 19.870 19.870 18.504 1.366 RESID 172 (A): H 9.380 9.380 7.478 1.902 RESID 173 (T): N 115.154 115.154 115.171 -0.017 RESID 173 (T): HA 4.430 4.430 3.886 0.544 RESID 173 (T): C 175.940 175.940 176.484 -0.544 RESID 173 (T): CA 68.162 68.162 67.644 0.518 RESID 173 (T): CB 68.162 68.162 68.487 -0.325 RESID 173 (T): H 7.811 7.811 8.385 -0.574 RESID 174 (E): N 118.915 118.915 122.132 -3.217 RESID 174 (E): HA 3.644 3.644 4.016 -0.372 RESID 174 (E): C 178.475 178.475 178.694 -0.219 RESID 174 (E): CA 61.381 61.381 59.423 1.958 RESID 174 (E): CB 30.214 30.214 29.716 0.498 RESID 174 (E): H 7.832 7.832 7.928 -0.096 RESID 175 (L): N 119.457 119.457 120.980 -1.523 RESID 175 (L): HA 3.949 3.949 4.128 -0.179 RESID 175 (L): C 178.268 178.268 178.398 -0.130 RESID 175 (L): CA 58.230 58.230 57.558 0.672 RESID 175 (L): CB 42.475 42.475 42.000 0.475 RESID 175 (L): H 8.144 8.144 7.777 0.367 RESID 176 (L): N 120.413 120.413 121.199 -0.786 RESID 176 (L): HA 3.591 3.591 4.461 -0.870 RESID 176 (L): C 177.799 177.799 178.699 -0.900 RESID 176 (L): CA 58.093 58.093 57.760 0.333 RESID 176 (L): CB 41.721 41.721 42.173 -0.452 RESID 176 (L): H 7.970 7.970 7.905 0.065 RESID 177 (I): N 115.277 115.277 117.461 -2.184 RESID 177 (I): HA 3.927 3.927 3.803 0.124 RESID 177 (I): C 177.123 177.123 177.045 0.078 RESID 177 (I): CA 65.148 65.148 63.894 1.254 RESID 177 (I): CB 38.433 38.433 37.881 0.552 RESID 177 (I): H 7.576 7.576 7.987 -0.411 RESID 178 (A): N 118.887 118.887 122.840 -3.953 RESID 178 (A): HA 5.021 5.021 4.176 0.845 RESID 178 (A): C 179.901 179.901 178.765 1.136 RESID 178 (A): CA 54.668 54.668 54.506 0.162 RESID 178 (A): CB 20.624 20.624 19.244 1.380 RESID 178 (A): H 8.237 8.237 7.959 0.278 RESID 179 (Q): N 112.225 112.225 112.812 -0.587 RESID 179 (Q): HA 4.440 4.440 4.488 -0.048 RESID 179 (Q): C 177.254 177.254 176.252 1.002 RESID 179 (Q): CA 55.627 55.627 56.045 -0.418 RESID 179 (Q): CB 30.762 30.762 32.327 -1.565 RESID 179 (Q): H 8.646 8.646 8.440 0.206 RESID 180 (G): N 109.528 109.528 108.732 0.796 RESID 180 (G): C 173.095 173.095 173.256 -0.161 RESID 180 (G): CA 43.845 43.845 44.583 -0.738 RESID 180 (G): H 7.811 7.811 8.312 -0.501 RESID 181 (L): HA 3.712 3.712 4.372 -0.660 RESID 181 (L): C 177.257 177.257 177.962 -0.705 RESID 181 (L): CA 59.463 59.463 57.138 2.325 RESID 181 (L): CB 42.612 42.612 42.630 -0.018 RESID 182 (E): N 116.836 116.836 119.027 -2.191 RESID 182 (E): HA 4.227 4.227 4.231 -0.004 RESID 182 (E): C 176.406 176.406 176.217 0.189 RESID 182 (E): CA 61.723 61.723 60.768 0.955 RESID 182 (E): CB 26.720 26.720 27.551 -0.831 RESID 182 (E): H 8.909 8.909 8.734 0.175 RESID 183 (P): HA 4.237 4.237 4.199 0.038 RESID 183 (P): C 179.992 179.992 178.050 1.942 RESID 183 (P): CA 65.217 65.217 66.172 -0.955 RESID 183 (P): CB 31.173 31.173 31.079 0.094 RESID 184 (A): N 118.151 118.151 118.824 -0.673 RESID 184 (A): HA 3.835 3.835 4.147 -0.312 RESID 184 (A): C 179.526 179.526 180.069 -0.543 RESID 184 (A): CA 55.490 55.490 55.072 0.418 RESID 184 (A): CB 18.158 18.158 18.291 -0.133 RESID 184 (A): H 7.350 7.350 7.811 -0.461 RESID 185 (Q): N 118.148 118.148 117.792 0.356 RESID 185 (Q): HA 3.006 3.006 3.911 -0.905 RESID 185 (Q): C 177.555 177.555 178.490 -0.935 RESID 185 (Q): CA 58.983 58.983 59.193 -0.210 RESID 185 (Q): CB 28.775 28.775 28.627 0.148 RESID 185 (Q): H 8.848 8.848 7.679 1.169 RESID 186 (N): N 115.032 115.032 117.250 -2.218 RESID 186 (N): HA 4.161 4.161 4.325 -0.164 RESID 186 (N): C 177.160 177.160 177.977 -0.817 RESID 186 (N): CA 56.038 56.038 56.181 -0.144 RESID 186 (N): CB 38.228 38.228 38.632 -0.404 RESID 186 (N): H 7.537 7.537 8.284 -0.747 RESID 187 (T): N 114.421 114.421 116.913 -2.492 RESID 187 (T): HA 3.864 3.864 4.065 -0.201 RESID 187 (T): C 174.739 174.739 177.319 -2.580 RESID 187 (T): CA 65.422 65.422 65.503 -0.081 RESID 187 (T): CB 69.532 69.532 68.896 0.636 RESID 187 (T): H 7.120 7.120 8.405 -1.285 RESID 188 (V): N 119.580 119.580 120.068 -0.488 RESID 188 (V): HA 4.385 4.385 4.223 0.162 RESID 188 (V): C 178.043 178.043 178.301 -0.258 RESID 188 (V): CA 64.326 64.326 66.304 -1.978 RESID 188 (V): CB 31.858 31.858 31.169 0.689 RESID 188 (V): H 8.333 8.333 7.927 0.406 RESID 189 (H): N 115.949 115.949 117.767 -1.818 RESID 189 (H): HA 4.670 4.670 4.519 0.151 RESID 189 (H): C 175.114 175.114 175.776 -0.662 RESID 189 (H): CA 56.312 56.312 57.619 -1.307 RESID 189 (H): CB 27.474 27.474 30.031 -2.557 RESID 189 (H): H 8.674 8.674 7.955 0.719 RESID 190 (A): N 120.346 120.346 119.763 0.583 RESID 190 (A): HA 4.584 4.584 4.442 0.142 RESID 190 (A): C 177.906 177.906 175.969 1.937 RESID 190 (A): CA 51.791 51.791 51.427 0.364 RESID 190 (A): CB 19.665 19.665 19.336 0.329 RESID 190 (A): H 6.983 6.983 7.898 -0.915 N HA C CA CB H RESID 3 (E): -10.411 -0.504 1.938 0.853 1.758 -0.961 RESID 4 (P): ----- 0.152 -1.901 0.352 2.663 ----- RESID 5 (L): -5.925 0.036 -1.346 -0.173 2.830 -0.693 RESID 6 (L): -2.999 0.253 -1.612 -0.331 2.274 -0.332 RESID 7 (V): -0.367 0.107 -0.688 -0.573 0.101 0.671 RESID 8 (V): -1.688 0.741 -0.214 -1.027 3.972 1.149 RESID 9 (G): -2.853 ----- -0.753 1.407 ----- 0.598 RESID 10 (L): -1.299 -0.061 -0.317 0.601 -2.027 -0.999 RESID 11 (G): -1.136 ----- -2.851 0.066 ----- -1.269 RESID 12 (N): -1.864 -0.255 -0.611 0.380 2.329 1.119 RESID 13 (P): ----- -0.199 0.579 -0.977 -0.115 ----- RESID 14 (G): 5.264 ----- 2.512 3.132 ----- 0.787 RESID 16 (T): ----- 0.239 -0.581 -0.179 0.444 ----- RESID 17 (Y): -2.578 -0.079 0.372 -0.024 2.398 -0.982 RESID 18 (A): 1.062 0.116 0.405 1.965 1.262 -0.273 RESID 19 (K): -1.060 0.121 -0.235 -0.255 -0.560 0.918 RESID 20 (T): -1.476 -0.338 -0.051 1.401 1.215 0.046 RESID 21 (R): -4.558 -0.420 -0.319 1.083 -0.252 -2.119 RESID 22 (H): 1.372 -0.828 -1.998 -3.224 -0.069 -0.579 RESID 23 (N): -0.564 -0.064 0.833 0.686 -0.475 0.061 RESID 24 (L): 3.953 0.237 0.593 1.342 3.973 0.609 RESID 25 (G): -3.402 ----- 0.981 1.555 ----- 1.139 RESID 26 (F): 0.693 -0.170 0.623 -2.550 -2.267 -0.774 RESID 27 (M): -0.241 0.084 1.395 1.768 1.325 0.448 RESID 28 (V): 0.318 -0.006 -0.085 0.599 1.745 0.061 RESID 29 (A): 0.387 0.210 -0.765 0.496 -0.470 0.954 RESID 30 (D): 0.619 0.307 1.610 0.404 -1.459 1.095 RESID 31 (V): 5.668 -0.101 2.093 1.072 0.215 0.163 RESID 32 (L): 4.207 -0.288 -0.270 0.709 1.718 0.627 RESID 33 (A): 1.954 -0.475 0.148 1.530 0.022 1.304 RESID 34 (G): -0.434 ----- 0.210 0.258 ----- -0.630 RESID 35 (R): 1.596 -0.039 1.287 1.912 0.162 0.258 RESID 36 (I): 4.244 -0.398 0.193 3.635 0.307 0.279 RESID 37 (G): -0.868 ----- -0.131 0.566 ----- 0.713 RESID 38 (S): -5.162 0.016 -1.436 -1.516 2.580 -1.027 RESID 39 (A): -3.013 -0.172 2.430 -1.692 -0.625 -0.396 RESID 40 (F): -4.481 -0.937 2.549 3.139 -2.680 -0.506 RESID 41 (K): 1.200 0.290 0.599 0.347 1.817 1.469 RESID 42 (V): 1.879 -0.075 0.034 1.686 0.350 0.027 RESID 43 (H): 2.597 -0.230 0.972 1.449 0.267 0.847 RESID 45 (K): ----- -0.053 1.347 -0.141 0.809 ----- RESID 46 (S): -2.745 0.118 -0.683 2.470 1.271 -0.148 RESID 47 (G): 2.353 ----- -0.611 0.286 ----- 0.238 RESID 48 (A): -2.892 -0.340 -0.704 1.045 -1.739 -0.672 RESID 49 (E): -2.424 0.363 0.995 -1.009 1.685 -0.192 RESID 50 (V): -6.688 0.820 1.096 -0.375 2.918 1.310 RESID 51 (V): -1.246 -0.503 -0.481 1.289 0.757 0.488 RESID 52 (T): -9.874 0.210 -0.282 -3.103 0.638 -0.090 RESID 53 (G): -3.524 ----- -0.942 -0.018 ----- -0.900 RESID 54 (R): 0.529 -0.034 0.246 -0.073 -0.921 -0.053 RESID 55 (L): 0.403 -0.234 -1.876 -0.368 2.299 0.403 RESID 56 (A): -0.386 0.011 0.400 -0.751 -0.236 0.303 RESID 57 (G): -1.652 ----- -0.273 0.252 ----- 0.011 RESID 58 (T): -0.249 0.245 -1.473 -1.581 1.902 0.236 RESID 59 (S): 2.555 -0.268 -0.412 -0.353 -0.271 0.498 RESID 60 (V): 1.517 0.053 1.050 -0.830 0.535 -0.224 RESID 61 (V): 6.269 -0.512 -1.144 1.701 -0.975 -0.360 RESID 62 (L): 1.233 0.720 -0.609 -0.693 2.700 0.675 RESID 63 (A): -0.749 1.088 -0.010 -0.248 4.639 0.671 RESID 64 (K): -5.844 0.013 0.313 0.391 2.317 -0.309 RESID 65 (P): ----- -0.022 -1.856 0.684 -0.160 ----- RESID 66 (R): 3.573 -0.172 -0.750 -0.789 1.569 0.689 RESID 67 (C): -2.383 -0.001 -2.727 -3.082 1.943 -0.531 RESID 68 (Y): -1.731 0.038 0.519 1.242 -0.774 -0.268 RESID 69 (M): 4.737 -0.089 -2.443 0.670 0.481 -0.400 RESID 70 (N): ----- -0.178 -1.227 -0.503 -0.500 ----- RESID 71 (E): -0.809 0.460 -0.462 -2.243 2.351 -0.746 RESID 72 (S): 0.401 0.359 0.062 2.813 1.184 -0.124 RESID 73 (G): -0.132 ----- -1.913 2.090 ----- 1.632 RESID 74 (R): 0.345 -0.097 -0.786 0.740 0.247 0.810 RESID 75 (Q): -4.005 0.225 -1.494 1.404 1.230 -0.349 RESID 76 (V): ----- -0.286 -0.846 0.857 1.109 ----- RESID 77 (G): -3.470 ----- 2.361 0.010 ----- 0.503 RESID 78 (P): ----- -0.109 2.142 0.258 1.073 ----- RESID 79 (L): 1.379 -0.507 -0.778 2.125 1.341 0.074 RESID 80 (A): -2.052 -0.068 0.568 -0.266 -0.962 -0.414 RESID 81 (K): -0.280 -0.053 1.300 0.182 0.020 0.051 RESID 82 (F): 2.909 -0.304 0.419 1.072 -0.231 0.629 RESID 83 (Y): -1.077 -0.250 -1.858 1.508 0.279 -0.247 RESID 84 (S): 1.180 -0.195 -0.947 -0.910 -0.821 -0.077 RESID 85 (V): 2.347 -0.493 0.039 -0.165 2.377 0.530 RESID 89 (Q): ----- 0.126 4.897 1.082 -1.453 ----- RESID 90 (I): -2.675 -0.532 0.539 0.857 0.794 0.231 RESID 91 (V): -0.412 -0.512 0.527 1.149 0.013 0.413 RESID 92 (V): -2.873 -0.543 -0.827 0.552 0.524 1.465 RESID 93 (I): 5.614 -0.067 0.271 1.628 0.811 0.564 RESID 94 (H): -4.450 0.544 -1.689 0.162 -2.120 0.129 RESID 95 (D): -5.841 0.217 1.766 -1.718 0.877 1.443 RESID 96 (E): -0.884 0.458 -1.183 0.460 0.806 -0.091 RESID 97 (L): 7.019 -0.357 0.226 1.445 1.686 -0.154 RESID 98 (D): -5.646 0.124 -0.406 -1.407 -0.905 0.541 RESID 99 (I): -1.420 -0.381 -0.656 -0.204 0.975 -0.083 RESID 100 (D): -1.903 -0.312 -0.582 0.253 -0.432 -0.517 RESID 101 (F): -2.397 -0.410 -0.195 -0.493 -0.312 -0.260 RESID 102 (G): 2.279 ----- -0.551 0.294 ----- 0.724 RESID 103 (R): -1.605 -0.348 1.230 0.761 -2.510 0.375 RESID 104 (I): 6.237 0.110 0.979 0.936 -0.233 0.390 RESID 105 (R): 3.115 0.172 -0.315 -2.917 0.988 0.203 RESID 106 (L): -0.994 0.663 1.884 -1.060 1.871 2.468 RESID 107 (K): ----- -0.630 1.071 1.080 1.792 ----- RESID 108 (L): 4.154 -0.211 0.234 -0.765 1.595 -0.086 RESID 109 (G): 1.344 ----- -1.387 -0.985 ----- -0.229 RESID 110 (G): -4.734 ----- 1.067 0.454 ----- -0.821 RESID 111 (G): 10.900 ----- -1.400 -0.991 ----- -0.061 RESID 112 (E): ----- -0.577 1.311 1.688 -1.179 ----- RESID 113 (G): 2.033 ----- 0.473 1.717 ----- 0.972 RESID 114 (G): -1.351 ----- -1.319 -0.030 ----- -0.314 RESID 115 (H): 5.547 0.498 0.904 -0.594 4.538 -0.757 RESID 116 (N): ----- -0.130 1.476 -0.409 -1.678 ----- RESID 117 (G): 7.141 ----- -1.172 1.270 ----- 0.618 RESID 118 (L): 1.868 -0.413 0.921 1.412 0.467 1.086 RESID 119 (R): -1.970 0.226 0.255 0.023 1.312 -0.151 RESID 120 (S): -3.657 0.025 1.846 -0.536 0.484 -0.381 RESID 121 (V): -1.382 -0.577 -1.211 2.957 0.687 0.849 RESID 122 (A): -3.106 0.146 0.968 0.215 0.056 0.775 RESID 123 (S): -0.878 -0.242 0.120 0.237 0.064 -0.493 RESID 124 (A): -1.668 -0.102 1.129 0.265 1.171 0.054 RESID 125 (L): -2.803 0.016 -0.150 0.348 0.144 0.387 RESID 126 (G): 1.007 ----- -1.147 0.416 ----- -0.407 RESID 127 (T): -0.276 0.042 -3.503 -0.882 -2.153 0.153 RESID 128 (K): 1.243 0.221 1.372 -2.090 0.567 -0.543 RESID 129 (N): 11.257 -0.004 -2.708 -1.179 -1.329 0.767 RESID 131 (H): ----- 0.154 2.551 4.914 -1.160 ----- RESID 132 (R): 1.974 1.072 0.712 0.929 -1.514 1.049 RESID 133 (V): 4.369 -0.480 -1.821 1.641 -1.235 -0.269 RESID 134 (R): -2.914 -1.242 -0.419 -0.966 0.716 -0.432 RESID 135 (I): -4.576 0.148 0.276 0.366 0.348 -0.544 RESID 136 (G): -0.763 ----- 0.412 3.126 ----- 0.875 RESID 137 (V): -15.264 0.773 0.403 -1.406 0.906 -0.159 RESID 138 (G): 2.227 ----- -3.440 0.673 ----- 0.496 RESID 139 (R): -6.731 -0.324 1.121 0.480 0.169 -0.864 RESID 141 (P): ----- 0.160 0.502 0.123 0.341 ----- RESID 142 (G): -2.408 ----- 1.337 -0.929 ----- 0.317 RESID 143 (R): ----- -0.195 -0.273 -0.693 -1.956 ----- RESID 144 (K): 0.359 -0.536 0.221 1.060 -1.800 -0.208 RESID 145 (D): 2.191 -0.002 -0.217 -1.636 1.216 -0.100 RESID 146 (P): ----- -0.036 -0.168 0.469 0.718 ----- RESID 147 (A): -2.388 0.029 0.130 0.016 0.188 0.029 RESID 148 (A): -0.717 -0.069 1.989 0.381 -0.096 -0.380 RESID 149 (F): 2.633 -0.305 0.166 0.591 1.538 0.963 RESID 150 (V): -12.937 -0.033 -1.131 -0.780 -1.039 -0.738 RESID 151 (L): 8.761 -0.064 -0.607 -1.261 -0.602 -0.749 RESID 152 (E): 1.740 -0.236 1.192 -1.226 0.730 -0.822 RESID 153 (N): -5.117 -0.400 1.261 0.162 -2.180 -0.389 RESID 154 (F): -2.878 -0.583 2.425 4.816 0.470 -0.824 RESID 155 (T): -6.255 0.689 -0.810 -1.019 1.287 2.086 RESID 156 (A): -8.119 0.363 0.828 1.168 -0.340 0.122 RESID 157 (A): -2.420 0.146 1.773 -0.273 0.260 0.017 RESID 158 (E): 1.065 0.263 0.611 0.206 2.581 -0.380 RESID 159 (R): -1.109 -0.418 0.299 1.494 1.026 1.060 RESID 160 (A): -1.298 -0.183 0.195 0.565 -0.450 -0.297 RESID 161 (E): -2.747 -0.051 -1.140 -0.888 1.428 -0.023 RESID 162 (V): -1.243 0.118 -2.342 0.825 1.119 -0.171 RESID 163 (P): ----- -0.121 0.501 0.405 -0.222 ----- RESID 164 (T): 0.430 0.284 -1.043 0.213 0.784 -1.043 RESID 165 (I): 1.740 0.139 -0.089 0.414 0.949 0.556 RESID 166 (V): -2.185 0.135 -0.008 -0.057 0.013 0.903 RESID 167 (E): 1.391 -0.097 -0.300 0.485 0.019 -0.740 RESID 168 (Q): 0.452 0.114 1.081 1.705 0.596 0.737 RESID 169 (A): 1.818 0.105 1.444 0.823 1.141 1.165 RESID 170 (A): 3.499 0.043 -0.153 0.463 -0.948 0.674 RESID 171 (D): 1.143 -0.051 1.012 -0.173 -0.621 0.766 RESID 172 (A): 0.711 -0.227 -1.627 -0.223 1.366 1.902 RESID 173 (T): -0.017 0.544 -0.544 0.518 -0.325 -0.574 RESID 174 (E): -3.217 -0.372 -0.219 1.958 0.498 -0.096 RESID 175 (L): -1.523 -0.179 -0.130 0.672 0.475 0.367 RESID 176 (L): -0.786 -0.870 -0.900 0.333 -0.452 0.065 RESID 177 (I): -2.184 0.124 0.078 1.254 0.552 -0.411 RESID 178 (A): -3.953 0.845 1.136 0.162 1.380 0.278 RESID 179 (Q): -0.587 -0.048 1.002 -0.418 -1.565 0.206 RESID 180 (G): 0.796 ----- -0.161 -0.738 ----- -0.501 RESID 181 (L): ----- -0.660 -0.705 2.325 -0.018 ----- RESID 182 (E): -2.191 -0.004 0.189 0.955 -0.831 0.175 RESID 183 (P): ----- 0.038 1.942 -0.955 0.094 ----- RESID 184 (A): -0.673 -0.312 -0.543 0.418 -0.133 -0.461 RESID 185 (Q): 0.356 -0.905 -0.935 -0.210 0.148 1.169 RESID 186 (N): -2.218 -0.164 -0.817 -0.144 -0.404 -0.747 RESID 187 (T): -2.492 -0.201 -2.580 -0.081 0.636 -1.285 RESID 188 (V): -0.488 0.162 -0.258 -1.978 0.689 0.406 RESID 189 (H): -1.818 0.151 -0.662 -1.307 -2.557 0.719 RESID 190 (A): 0.583 0.142 1.937 0.364 0.329 -0.915 DATA CS_STAT_INFO N RMS: 3.749 ppm Count: 163 Average Difference: 0.552 +/- 3.719 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 205 Average Difference: 0.077 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 1.279 ppm Count: 182 Average Difference: 0.010 +/- 1.283 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 182 Average Difference: -0.293 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 159 Average Difference: -0.422 +/- 1.365 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 163 Average Difference: -0.120 +/- 0.719 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 128.179 -2.996 RESID 2 (A): HA 4.177 4.177 4.795 -0.618 RESID 2 (A): C 174.029 174.029 176.491 -2.462 RESID 2 (A): CA 51.859 51.859 51.804 0.055 RESID 2 (A): CB 19.596 19.596 20.234 -0.638 RESID 2 (A): H 8.096 8.096 8.457 -0.361 RESID 3 (E): N 113.075 113.075 123.319 -10.244 RESID 3 (E): HA 4.199 4.199 4.679 -0.480 RESID 3 (E): C 175.812 175.812 174.588 1.224 RESID 3 (E): CA 53.503 53.503 53.191 0.312 RESID 3 (E): CB 31.584 31.584 30.741 0.843 RESID 3 (E): H 7.483 7.483 8.409 -0.926 RESID 4 (P): HA 4.775 4.775 4.760 0.015 RESID 4 (P): C 174.213 174.213 175.788 -1.575 RESID 4 (P): CA 62.271 62.271 62.089 0.182 RESID 4 (P): CB 34.529 34.529 31.478 3.051 RESID 5 (L): N 120.181 120.181 122.658 -2.477 RESID 5 (L): HA 4.300 4.300 4.667 -0.367 RESID 5 (L): C 174.926 174.926 175.140 -0.214 RESID 5 (L): CA 54.188 54.188 53.902 0.286 RESID 5 (L): CB 45.694 45.694 43.126 2.568 RESID 5 (L): H 7.953 7.953 8.843 -0.890 RESID 6 (L): N 124.663 124.663 122.198 2.465 RESID 6 (L): HA 5.287 5.287 5.078 0.209 RESID 6 (L): C 173.293 173.293 174.947 -1.654 RESID 6 (L): CA 52.887 52.887 53.406 -0.519 RESID 6 (L): CB 45.694 45.694 44.941 0.753 RESID 6 (L): H 8.456 8.456 8.474 -0.018 RESID 7 (V): N 128.364 128.364 128.001 0.363 RESID 7 (V): HA 4.999 4.999 4.653 0.346 RESID 7 (V): C 174.006 174.006 174.587 -0.581 RESID 7 (V): CA 60.353 60.353 60.766 -0.413 RESID 7 (V): CB 32.698 32.698 32.286 0.412 RESID 7 (V): H 9.456 9.456 9.150 0.306 RESID 8 (V): N 126.000 126.000 127.982 -1.982 RESID 8 (V): HA 5.054 5.054 4.808 0.246 RESID 8 (V): C 175.433 175.433 175.118 0.315 RESID 8 (V): CA 59.737 59.737 60.476 -0.739 RESID 8 (V): CB 35.556 35.556 33.612 1.944 RESID 8 (V): H 9.571 9.571 9.198 0.373 RESID 9 (G): N 112.757 112.757 114.367 -1.610 RESID 9 (G): C 171.378 171.378 172.899 -1.521 RESID 9 (G): CA 44.804 44.804 42.696 2.108 RESID 9 (G): H 8.692 8.692 8.184 0.508 RESID 10 (L): N 119.466 119.466 122.802 -3.336 RESID 10 (L): HA 4.733 4.733 4.241 0.492 RESID 10 (L): C 175.715 175.715 177.259 -1.544 RESID 10 (L): CA 54.188 54.188 55.233 -1.045 RESID 10 (L): CB 42.543 42.543 41.724 0.819 RESID 10 (L): H 7.147 7.147 8.320 -1.173 RESID 11 (G): N 109.192 109.192 112.825 -3.633 RESID 11 (G): C 170.233 170.233 172.874 -2.641 RESID 11 (G): CA 44.393 44.393 44.383 0.010 RESID 11 (G): H 7.281 7.281 8.113 -0.832 RESID 12 (N): N 115.701 115.701 116.937 -1.236 RESID 12 (N): HA 4.762 4.762 4.996 -0.234 RESID 12 (N): C 173.746 173.746 174.850 -1.104 RESID 12 (N): CA 49.941 49.941 49.848 0.093 RESID 12 (N): CB 41.516 41.516 39.409 2.107 RESID 12 (N): H 8.946 8.946 7.889 1.057 RESID 13 (P): HA 4.415 4.415 4.490 -0.075 RESID 13 (P): C 177.498 177.498 176.419 1.079 RESID 13 (P): CA 62.254 62.254 63.003 -0.749 RESID 13 (P): CB 31.926 31.926 32.300 -0.374 RESID 14 (G): N 108.978 108.978 104.730 4.248 RESID 14 (G): C 174.878 174.878 171.360 3.518 RESID 14 (G): CA 47.133 47.133 43.691 3.442 RESID 14 (G): H 8.464 8.464 7.401 1.063 RESID 16 (T): HA 4.265 4.265 3.911 0.354 RESID 16 (T): C 175.848 175.848 175.936 -0.088 RESID 16 (T): CA 65.148 65.148 65.780 -0.632 RESID 16 (T): CB 68.505 68.505 67.322 1.183 RESID 17 (Y): N 117.133 117.133 118.615 -1.482 RESID 17 (Y): HA 4.656 4.656 4.947 -0.291 RESID 17 (Y): C 177.649 177.649 176.378 1.271 RESID 17 (Y): CA 58.367 58.367 57.051 1.315 RESID 17 (Y): CB 39.324 39.324 37.220 2.104 RESID 17 (Y): H 7.025 7.025 7.799 -0.774 RESID 18 (A): N 122.126 122.126 121.942 0.184 RESID 18 (A): HA 4.354 4.354 4.324 0.030 RESID 18 (A): C 178.212 178.212 177.922 0.290 RESID 18 (A): CA 55.627 55.627 53.498 2.129 RESID 18 (A): CB 19.939 19.939 17.843 2.096 RESID 18 (A): H 7.100 7.100 7.586 -0.486 RESID 19 (K): N 115.311 115.311 118.082 -2.771 RESID 19 (K): HA 4.683 4.683 4.549 0.134 RESID 19 (K): C 175.640 175.640 176.106 -0.466 RESID 19 (K): CA 54.942 54.942 55.502 -0.560 RESID 19 (K): CB 32.063 32.063 31.859 0.204 RESID 19 (K): H 8.648 8.648 7.855 0.793 RESID 20 (T): N 108.478 108.478 109.477 -0.999 RESID 20 (T): HA 4.392 4.392 4.758 -0.366 RESID 20 (T): C 175.752 175.752 175.710 0.042 RESID 20 (T): CA 60.970 60.970 59.272 1.698 RESID 20 (T): CB 72.932 72.932 71.779 1.153 RESID 20 (T): H 7.349 7.349 7.693 -0.344 RESID 21 (R): N 117.638 117.638 119.273 -1.635 RESID 21 (R): HA 3.706 3.706 4.298 -0.593 RESID 21 (R): C 177.480 177.480 176.489 0.991 RESID 21 (R): CA 60.083 60.083 57.499 2.584 RESID 21 (R): CB 29.957 29.957 29.478 0.479 RESID 21 (R): H 7.011 7.011 8.736 -1.725 RESID 22 (H): N 115.074 115.074 118.315 -3.241 RESID 22 (H): HA 3.861 3.861 4.849 -0.988 RESID 22 (H): C 173.274 173.274 176.023 -2.749 RESID 22 (H): CA 53.434 53.434 58.676 -5.242 RESID 22 (H): CB 29.460 29.460 30.736 -1.276 RESID 22 (H): H 8.162 8.162 7.490 0.672 RESID 23 (N): N 116.439 116.439 117.020 -0.581 RESID 23 (N): HA 4.785 4.785 4.896 -0.111 RESID 23 (N): C 177.104 177.104 176.011 1.093 RESID 23 (N): CA 53.024 53.024 53.329 -0.305 RESID 23 (N): CB 38.776 38.776 37.785 0.991 RESID 23 (N): H 7.730 7.730 8.030 -0.300 RESID 24 (L): N 123.226 123.226 117.151 6.075 RESID 24 (L): HA 4.346 4.346 4.437 -0.091 RESID 24 (L): C 178.681 178.681 177.990 0.691 RESID 24 (L): CA 59.531 59.531 57.376 2.155 RESID 24 (L): CB 43.982 43.982 41.155 2.827 RESID 24 (L): H 7.939 7.939 7.198 0.741 RESID 25 (G): N 104.146 104.146 108.690 -4.544 RESID 25 (G): C 176.635 176.635 175.657 0.978 RESID 25 (G): CA 48.640 48.640 47.167 1.473 RESID 25 (G): H 9.209 9.209 8.077 1.132 RESID 26 (F): N 123.654 123.654 122.667 0.987 RESID 26 (F): HA 4.120 4.120 4.040 0.080 RESID 26 (F): C 177.498 177.498 176.504 0.994 RESID 26 (F): CA 58.778 58.778 61.603 -2.825 RESID 26 (F): CB 37.269 37.269 39.437 -2.168 RESID 26 (F): H 7.089 7.089 8.311 -1.222 RESID 27 (M): N 117.508 117.508 118.012 -0.504 RESID 27 (M): HA 4.257 4.257 4.355 -0.098 RESID 27 (M): C 179.977 179.977 178.574 1.403 RESID 27 (M): CA 59.839 59.839 57.102 2.737 RESID 27 (M): CB 33.377 33.377 31.816 1.561 RESID 27 (M): H 8.061 8.061 7.526 0.535 RESID 28 (V): N 119.068 119.068 119.945 -0.877 RESID 28 (V): HA 3.622 3.622 3.617 0.005 RESID 28 (V): C 177.818 177.818 177.529 0.289 RESID 28 (V): CA 65.970 65.970 66.841 -0.871 RESID 28 (V): CB 32.063 32.063 31.228 0.835 RESID 28 (V): H 8.325 8.325 8.823 -0.498 RESID 29 (A): N 123.327 123.327 120.689 2.638 RESID 29 (A): HA 4.028 4.028 3.952 0.076 RESID 29 (A): C 178.831 178.831 178.582 0.249 RESID 29 (A): CA 56.038 56.038 54.829 1.209 RESID 29 (A): CB 17.473 17.473 18.085 -0.612 RESID 29 (A): H 8.647 8.647 7.631 1.016 RESID 30 (D): N 118.148 118.148 118.390 -0.242 RESID 30 (D): HA 4.679 4.679 4.309 0.370 RESID 30 (D): C 180.089 180.089 178.063 2.026 RESID 30 (D): CA 58.161 58.161 57.272 0.889 RESID 30 (D): CB 39.666 39.666 40.993 -1.327 RESID 30 (D): H 8.574 8.574 7.211 1.363 RESID 31 (V): N 123.410 123.410 118.101 5.309 RESID 31 (V): HA 3.795 3.795 3.900 -0.105 RESID 31 (V): C 180.070 180.070 177.790 2.280 RESID 31 (V): CA 66.724 66.724 66.045 0.679 RESID 31 (V): CB 31.584 31.584 31.360 0.224 RESID 31 (V): H 7.482 7.482 7.864 -0.382 RESID 32 (L): N 121.772 121.772 117.437 4.335 RESID 32 (L): HA 3.866 3.866 4.282 -0.416 RESID 32 (L): C 178.249 178.249 178.344 -0.095 RESID 32 (L): CA 58.367 58.367 57.541 0.826 RESID 32 (L): CB 42.269 42.269 39.889 2.380 RESID 32 (L): H 8.785 8.785 7.617 1.168 RESID 33 (A): N 122.901 122.901 122.894 0.007 RESID 33 (A): HA 3.610 3.610 4.099 -0.489 RESID 33 (A): C 179.808 179.808 179.782 0.026 RESID 33 (A): CA 55.832 55.832 55.226 0.606 RESID 33 (A): CB 18.569 18.569 17.894 0.675 RESID 33 (A): H 8.711 8.711 7.519 1.192 RESID 34 (G): N 105.309 105.309 105.346 -0.037 RESID 34 (G): C 176.184 176.184 175.975 0.209 RESID 34 (G): CA 46.790 46.790 46.444 0.346 RESID 34 (G): H 7.665 7.665 7.900 -0.235 RESID 35 (R): N 121.117 121.117 119.536 1.581 RESID 35 (R): HA 4.115 4.115 4.231 -0.116 RESID 35 (R): C 178.812 178.812 177.861 0.951 RESID 35 (R): CA 59.394 59.394 57.432 1.962 RESID 35 (R): CB 29.666 29.666 29.731 -0.065 RESID 35 (R): H 7.623 7.623 7.376 0.247 RESID 36 (I): N 120.413 120.413 118.572 1.841 RESID 36 (I): HA 3.722 3.722 4.067 -0.345 RESID 36 (I): C 177.142 177.142 176.248 0.894 RESID 36 (I): CA 64.600 64.600 60.970 3.630 RESID 36 (I): CB 38.776 38.776 38.751 0.025 RESID 36 (I): H 7.950 7.950 7.573 0.377 RESID 37 (G): N 107.419 107.419 108.411 -0.992 RESID 37 (G): C 174.307 174.307 173.570 0.737 RESID 37 (G): CA 45.420 45.420 44.764 0.656 RESID 37 (G): H 8.305 8.305 7.628 0.677 RESID 38 (S): N 113.320 113.320 116.288 -2.968 RESID 38 (S): HA 4.683 4.683 4.714 -0.031 RESID 38 (S): C 171.472 171.472 173.364 -1.892 RESID 38 (S): CA 56.654 56.654 57.031 -0.376 RESID 38 (S): CB 66.244 66.244 64.033 2.211 RESID 38 (S): H 7.101 7.101 8.477 -1.376 RESID 39 (A): N 123.838 123.838 130.428 -6.590 RESID 39 (A): HA 4.402 4.402 4.664 -0.262 RESID 39 (A): C 177.708 177.708 175.863 1.845 RESID 39 (A): CA 50.695 50.695 51.014 -0.320 RESID 39 (A): CB 20.624 20.624 20.735 -0.111 RESID 39 (A): H 8.032 8.032 8.322 -0.290 RESID 40 (F): N 118.117 118.117 119.827 -1.710 RESID 40 (F): HA 4.039 4.039 4.957 -0.918 RESID 40 (F): C 176.672 176.672 174.677 1.995 RESID 40 (F): CA 59.942 59.942 55.969 3.973 RESID 40 (F): CB 40.694 40.694 40.374 0.320 RESID 40 (F): H 8.066 8.066 8.161 -0.095 RESID 41 (K): N 120.915 120.915 122.320 -1.405 RESID 41 (K): HA 4.762 4.762 4.726 0.036 RESID 41 (K): C 176.034 176.034 174.896 1.138 RESID 41 (K): CA 54.736 54.736 54.087 0.649 RESID 41 (K): CB 36.310 36.310 37.159 -0.849 RESID 41 (K): H 8.593 8.593 8.382 0.211 RESID 42 (V): N 123.504 123.504 121.897 1.607 RESID 42 (V): HA 3.832 3.832 4.288 -0.456 RESID 42 (V): C 175.377 175.377 175.797 -0.420 RESID 42 (V): CA 64.874 64.874 62.296 2.578 RESID 42 (V): CB 31.926 31.926 31.473 0.454 RESID 42 (V): H 8.707 8.707 8.520 0.187 RESID 43 (H): N 132.195 132.195 129.361 2.834 RESID 43 (H): HA 4.525 4.525 4.525 -0.000 RESID 43 (H): C 175.104 175.104 174.271 0.833 RESID 43 (H): CA 56.106 56.106 55.001 1.105 RESID 43 (H): CB 31.721 31.721 29.473 2.248 RESID 43 (H): H 9.354 9.354 8.305 1.049 RESID 45 (K): HA 3.940 3.940 4.100 -0.160 RESID 45 (K): C 177.001 177.001 176.153 0.848 RESID 45 (K): CA 58.367 58.367 56.981 1.385 RESID 45 (K): CB 32.200 32.200 32.487 -0.287 RESID 46 (S): N 111.577 111.577 116.012 -4.435 RESID 46 (S): HA 4.414 4.414 4.766 -0.352 RESID 46 (S): C 174.926 174.926 175.814 -0.888 RESID 46 (S): CA 60.011 60.011 57.857 2.154 RESID 46 (S): CB 65.354 65.354 63.530 1.824 RESID 46 (S): H 7.746 7.746 7.745 0.001 RESID 47 (G): N 112.402 112.402 110.631 1.771 RESID 47 (G): C 173.180 173.180 173.899 -0.719 RESID 47 (G): CA 45.215 45.215 45.179 0.036 RESID 47 (G): H 8.692 8.692 8.307 0.385 RESID 48 (A): N 120.322 120.322 122.809 -2.487 RESID 48 (A): HA 4.416 4.416 4.505 -0.089 RESID 48 (A): C 175.621 175.621 176.490 -0.869 RESID 48 (A): CA 51.585 51.585 50.977 0.608 RESID 48 (A): CB 19.802 19.802 21.051 -1.249 RESID 48 (A): H 7.740 7.740 8.115 -0.375 RESID 49 (E): N 116.907 116.907 119.904 -2.997 RESID 49 (E): HA 4.926 4.926 4.991 -0.065 RESID 49 (E): C 176.184 176.184 176.072 0.112 RESID 49 (E): CA 55.558 55.558 56.581 -1.023 RESID 49 (E): CB 31.858 31.858 30.162 1.696 RESID 49 (E): H 8.262 8.262 8.209 0.053 RESID 50 (V): N 117.403 117.403 120.309 -2.906 RESID 50 (V): HA 5.840 5.840 5.534 0.306 RESID 50 (V): C 176.053 176.053 173.758 2.295 RESID 50 (V): CA 60.011 60.011 59.208 0.803 RESID 50 (V): CB 38.091 38.091 35.785 2.306 RESID 50 (V): H 9.223 9.223 9.216 0.007 RESID 51 (V): N 125.278 125.278 122.444 2.834 RESID 51 (V): HA 4.151 4.151 4.589 -0.438 RESID 51 (V): C 173.706 173.706 174.179 -0.473 RESID 51 (V): CA 61.449 61.449 59.796 1.653 RESID 51 (V): CB 35.899 35.899 35.055 0.844 RESID 51 (V): H 9.266 9.266 8.001 1.265 RESID 52 (T): N 115.674 115.674 120.578 -4.904 RESID 52 (T): HA 5.168 5.168 5.096 0.072 RESID 52 (T): C 173.669 173.669 174.490 -0.821 RESID 52 (T): CA 58.709 58.709 60.215 -1.506 RESID 52 (T): CB 70.628 70.628 70.243 0.385 RESID 52 (T): H 8.243 8.243 8.312 -0.069 RESID 53 (G): N 108.122 108.122 112.810 -4.688 RESID 53 (G): C 170.721 170.721 171.927 -1.206 RESID 53 (G): CA 45.489 45.489 45.547 -0.058 RESID 53 (G): H 7.908 7.908 8.350 -0.442 RESID 54 (R): N 120.750 120.750 119.750 1.000 RESID 54 (R): HA 5.105 5.105 4.896 0.209 RESID 54 (R): C 175.095 175.095 175.795 -0.700 RESID 54 (R): CA 55.010 55.010 55.674 -0.664 RESID 54 (R): CB 32.474 32.474 31.867 0.607 RESID 54 (R): H 8.379 8.379 8.428 -0.049 RESID 55 (L): N 123.787 123.787 125.180 -1.393 RESID 55 (L): HA 4.427 4.427 4.481 -0.054 RESID 55 (L): C 175.058 175.058 177.081 -2.023 RESID 55 (L): CA 53.572 53.572 54.293 -0.721 RESID 55 (L): CB 45.968 45.968 42.667 3.300 RESID 55 (L): H 8.777 8.777 8.204 0.573 RESID 56 (A): N 127.548 127.548 125.054 2.494 RESID 56 (A): HA 3.930 3.930 3.968 -0.038 RESID 56 (A): C 177.855 177.855 177.388 0.467 RESID 56 (A): CA 53.092 53.092 53.067 0.025 RESID 56 (A): CB 17.610 17.610 17.999 -0.389 RESID 56 (A): H 9.275 9.275 9.151 0.124 RESID 57 (G): N 103.215 103.215 104.441 -1.226 RESID 57 (G): C 174.157 174.157 174.642 -0.485 RESID 57 (G): CA 45.694 45.694 44.965 0.729 RESID 57 (G): H 8.507 8.507 8.051 0.456 RESID 58 (T): N 119.802 119.802 120.202 -0.400 RESID 58 (T): HA 4.411 4.411 4.448 -0.037 RESID 58 (T): C 172.711 172.711 174.263 -1.552 RESID 58 (T): CA 62.134 62.134 62.066 0.068 RESID 58 (T): CB 71.313 71.313 69.619 1.694 RESID 58 (T): H 8.017 8.017 7.678 0.339 RESID 59 (S): N 122.901 122.901 121.955 0.946 RESID 59 (S): HA 4.492 4.492 4.693 -0.201 RESID 59 (S): C 173.537 173.537 173.972 -0.435 RESID 59 (S): CA 59.600 59.600 59.155 0.445 RESID 59 (S): CB 63.367 63.367 63.188 0.179 RESID 59 (S): H 9.013 9.013 8.465 0.548 RESID 60 (V): N 119.354 119.354 120.547 -1.193 RESID 60 (V): HA 5.060 5.060 4.910 0.150 RESID 60 (V): C 174.926 174.926 173.950 0.976 RESID 60 (V): CA 59.326 59.326 59.830 -0.504 RESID 60 (V): CB 36.378 36.378 34.345 2.033 RESID 60 (V): H 8.836 8.836 9.075 -0.239 RESID 61 (V): N 124.480 124.480 126.062 -1.582 RESID 61 (V): HA 4.165 4.165 4.624 -0.459 RESID 61 (V): C 173.218 173.218 174.276 -1.058 RESID 61 (V): CA 61.929 61.929 60.798 1.131 RESID 61 (V): CB 32.474 32.474 33.310 -0.836 RESID 61 (V): H 8.507 8.507 8.874 -0.367 RESID 62 (L): N 129.499 129.499 129.625 -0.126 RESID 62 (L): HA 5.472 5.472 5.046 0.426 RESID 62 (L): C 175.095 175.095 174.599 0.496 RESID 62 (L): CA 52.750 52.750 52.724 0.026 RESID 62 (L): CB 44.872 44.872 43.521 1.351 RESID 62 (L): H 9.202 9.202 8.042 1.160 RESID 63 (A): N 126.661 126.661 130.111 -3.450 RESID 63 (A): HA 5.872 5.872 4.754 1.118 RESID 63 (A): C 175.583 175.583 175.485 0.098 RESID 63 (A): CA 50.284 50.284 50.398 -0.114 RESID 63 (A): CB 25.556 25.556 21.332 4.224 RESID 63 (A): H 9.567 9.567 9.170 0.397 RESID 64 (K): N 117.967 117.967 124.688 -6.721 RESID 64 (K): HA 5.000 5.000 5.138 -0.138 RESID 64 (K): C 174.057 174.057 174.086 -0.029 RESID 64 (K): CA 53.298 53.298 52.866 0.432 RESID 64 (K): CB 34.734 34.734 34.172 0.562 RESID 64 (K): H 8.422 8.422 8.624 -0.202 RESID 65 (P): HA 4.534 4.534 4.557 -0.023 RESID 65 (P): C 174.946 174.946 176.926 -1.980 RESID 65 (P): CA 62.682 62.682 62.683 -0.001 RESID 65 (P): CB 32.748 32.748 32.834 -0.086 RESID 66 (R): N 121.057 121.057 119.421 1.636 RESID 66 (R): HA 4.517 4.517 4.477 0.040 RESID 66 (R): C 175.264 175.264 175.371 -0.107 RESID 66 (R): CA 54.942 54.942 56.446 -1.504 RESID 66 (R): CB 31.241 31.241 30.939 0.302 RESID 66 (R): H 9.377 9.377 8.555 0.822 RESID 67 (C): N 115.093 115.093 116.568 -1.475 RESID 67 (C): HA 4.706 4.706 4.542 0.164 RESID 67 (C): C 172.092 172.092 174.846 -2.754 RESID 67 (C): CA 54.325 54.325 57.135 -2.810 RESID 67 (C): CB 30.899 30.899 29.359 1.540 RESID 67 (C): H 7.303 7.303 7.626 -0.323 RESID 68 (Y): N 115.888 115.888 119.850 -3.962 RESID 68 (Y): HA 4.420 4.420 4.451 -0.031 RESID 68 (Y): C 178.080 178.080 178.191 -0.111 RESID 68 (Y): CA 59.874 59.874 58.697 1.177 RESID 68 (Y): CB 38.365 38.365 38.919 -0.554 RESID 68 (Y): H 8.201 8.201 9.152 -0.951 RESID 69 (M): N 119.802 119.802 117.977 1.825 RESID 69 (M): HA 4.137 4.137 4.383 -0.246 RESID 69 (M): C 175.076 175.076 177.232 -2.156 RESID 69 (M): CA 58.641 58.641 57.584 1.057 RESID 69 (M): CB 33.090 33.090 31.515 1.575 RESID 69 (M): H 8.367 8.367 8.752 -0.385 RESID 70 (N): HA 4.295 4.295 4.662 -0.367 RESID 70 (N): C 175.274 175.274 175.815 -0.541 RESID 70 (N): CA 55.284 55.284 54.659 0.625 RESID 70 (N): CB 37.474 37.474 38.808 -1.334 RESID 71 (E): N 117.111 117.111 118.156 -1.045 RESID 71 (E): HA 4.754 4.754 4.417 0.337 RESID 71 (E): C 176.823 176.823 178.345 -1.522 RESID 71 (E): CA 55.421 55.421 57.748 -2.327 RESID 71 (E): CB 31.036 31.036 30.648 0.387 RESID 71 (E): H 8.007 8.007 7.935 0.072 RESID 72 (S): N 115.827 115.827 115.760 0.067 RESID 72 (S): HA 4.726 4.726 4.201 0.525 RESID 72 (S): C 177.029 177.029 176.963 0.066 RESID 72 (S): CA 63.778 63.778 61.988 1.790 RESID 72 (S): CB 63.890 63.890 62.767 1.123 RESID 72 (S): H 7.703 7.703 8.834 -1.131 RESID 73 (G): N 109.887 109.887 108.875 1.012 RESID 73 (G): C 173.988 173.988 175.894 -1.906 RESID 73 (G): CA 48.434 48.434 46.653 1.782 RESID 73 (G): H 9.527 9.527 8.237 1.290 RESID 74 (R): N 119.068 119.068 119.606 -0.538 RESID 74 (R): HA 4.179 4.179 4.254 -0.075 RESID 74 (R): C 176.973 176.973 179.151 -2.178 RESID 74 (R): CA 58.024 58.024 57.450 0.574 RESID 74 (R): CB 29.666 29.666 29.475 0.191 RESID 74 (R): H 8.207 8.207 7.707 0.500 RESID 75 (Q): N 113.474 113.474 118.947 -5.473 RESID 75 (Q): HA 4.623 4.623 4.201 0.422 RESID 75 (Q): C 175.840 175.840 177.845 -2.005 RESID 75 (Q): CA 57.613 57.613 57.925 -0.312 RESID 75 (Q): CB 29.597 29.597 28.104 1.493 RESID 75 (Q): H 7.260 7.260 7.684 -0.424 RESID 76 (V): HA 3.430 3.430 3.826 -0.396 RESID 76 (V): C 176.463 176.463 177.806 -1.343 RESID 76 (V): CA 66.998 66.998 65.766 1.232 RESID 76 (V): CB 32.474 32.474 30.640 1.834 RESID 77 (G): N 104.918 104.918 108.762 -3.844 RESID 77 (G): C 175.472 175.472 173.627 1.845 RESID 77 (G): CA 48.229 48.229 48.435 -0.206 RESID 77 (G): H 8.541 8.541 7.784 0.757 RESID 78 (P): HA 4.217 4.217 3.995 0.222 RESID 78 (P): C 179.208 179.208 178.354 0.854 RESID 78 (P): CA 65.148 65.148 65.239 -0.091 RESID 78 (P): CB 32.268 32.268 31.305 0.963 RESID 79 (L): N 119.649 119.649 119.950 -0.301 RESID 79 (L): HA 3.954 3.954 4.275 -0.321 RESID 79 (L): C 177.367 177.367 178.905 -1.538 RESID 79 (L): CA 58.504 58.504 58.032 0.472 RESID 79 (L): CB 42.886 42.886 41.159 1.727 RESID 79 (L): H 7.466 7.466 7.681 -0.215 RESID 80 (A): N 120.470 120.470 120.157 0.313 RESID 80 (A): HA 3.888 3.888 4.056 -0.168 RESID 80 (A): C 179.939 179.939 179.587 0.352 RESID 80 (A): CA 55.490 55.490 55.220 0.270 RESID 80 (A): CB 17.610 17.610 18.324 -0.714 RESID 80 (A): H 8.279 8.279 8.437 -0.158 RESID 81 (K): N 116.408 116.408 118.031 -1.623 RESID 81 (K): HA 4.094 4.094 4.081 0.013 RESID 81 (K): C 179.920 179.920 178.485 1.435 RESID 81 (K): CA 58.915 58.915 58.612 0.303 RESID 81 (K): CB 32.337 32.337 32.376 -0.039 RESID 81 (K): H 7.798 7.798 7.313 0.485 RESID 82 (F): N 121.199 121.199 118.049 3.150 RESID 82 (F): HA 4.035 4.035 4.183 -0.148 RESID 82 (F): C 177.254 177.254 177.388 -0.134 RESID 82 (F): CA 61.449 61.449 61.144 0.305 RESID 82 (F): CB 38.913 38.913 38.883 0.030 RESID 82 (F): H 8.489 8.489 8.201 0.288 RESID 83 (Y): N 114.176 114.176 113.701 0.475 RESID 83 (Y): HA 4.404 4.404 4.608 -0.204 RESID 83 (Y): C 173.368 173.368 175.470 -2.102 RESID 83 (Y): CA 59.600 59.600 58.384 1.216 RESID 83 (Y): CB 39.050 39.050 38.918 0.132 RESID 83 (Y): H 7.634 7.634 7.590 0.044 RESID 84 (S): N 114.910 114.910 116.040 -1.130 RESID 84 (S): HA 4.020 4.020 4.267 -0.247 RESID 84 (S): C 173.518 173.518 173.897 -0.379 RESID 84 (S): CA 58.367 58.367 58.293 0.074 RESID 84 (S): CB 61.244 61.244 62.199 -0.955 RESID 84 (S): H 7.674 7.674 7.904 -0.230 RESID 85 (V): N 120.291 120.291 118.720 1.571 RESID 85 (V): HA 3.957 3.957 4.702 -0.745 RESID 85 (V): C 174.171 174.171 174.335 -0.164 RESID 85 (V): CA 59.326 59.326 58.639 0.687 RESID 85 (V): CB 33.296 33.296 31.384 1.912 RESID 85 (V): H 8.456 8.456 7.591 0.865 RESID 89 (Q): HA 4.356 4.356 4.627 -0.271 RESID 89 (Q): C 179.299 179.299 174.150 5.149 RESID 89 (Q): CA 55.832 55.832 54.489 1.343 RESID 89 (Q): CB 29.255 29.255 29.943 -0.688 RESID 90 (I): N 119.343 119.343 121.141 -1.798 RESID 90 (I): HA 4.062 4.062 5.277 -1.215 RESID 90 (I): C 175.020 175.020 173.625 1.395 RESID 90 (I): CA 60.627 60.627 59.064 1.563 RESID 90 (I): CB 38.365 38.365 40.448 -2.083 RESID 90 (I): H 7.728 7.728 7.820 -0.092 RESID 91 (V): N 127.979 127.979 123.965 4.014 RESID 91 (V): HA 4.454 4.454 4.783 -0.329 RESID 91 (V): C 174.119 174.119 173.729 0.390 RESID 91 (V): CA 60.490 60.490 60.169 0.321 RESID 91 (V): CB 34.597 34.597 34.960 -0.363 RESID 91 (V): H 9.358 9.358 9.098 0.260 RESID 92 (V): N 127.153 127.153 123.159 3.994 RESID 92 (V): HA 4.155 4.155 5.403 -1.248 RESID 92 (V): C 174.326 174.326 175.992 -1.666 RESID 92 (V): CA 61.107 61.107 60.378 0.729 RESID 92 (V): CB 33.570 33.570 35.070 -1.500 RESID 92 (V): H 9.268 9.268 8.523 0.745 RESID 93 (I): N 128.894 128.894 127.723 1.171 RESID 93 (I): HA 5.000 5.000 4.177 0.823 RESID 93 (I): C 174.945 174.945 175.533 -0.588 RESID 93 (I): CA 60.970 60.970 60.271 0.699 RESID 93 (I): CB 39.461 39.461 36.660 2.801 RESID 93 (I): H 9.198 9.198 8.640 0.558 RESID 94 (H): N 121.624 121.624 124.834 -3.210 RESID 94 (H): HA 5.424 5.424 4.920 0.504 RESID 94 (H): C 171.510 171.510 173.497 -1.987 RESID 94 (H): CA 54.188 54.188 55.038 -0.850 RESID 94 (H): CB 32.748 32.748 34.365 -1.617 RESID 94 (H): H 8.762 8.762 8.820 -0.058 RESID 95 (D): N 115.353 115.353 122.748 -7.395 RESID 95 (D): HA 5.104 5.104 4.865 0.239 RESID 95 (D): C 177.555 177.555 175.257 2.298 RESID 95 (D): CA 52.818 52.818 53.651 -0.834 RESID 95 (D): CB 42.064 42.064 41.377 0.687 RESID 95 (D): H 10.045 10.045 8.798 1.247 RESID 96 (E): N 125.562 125.562 124.445 1.117 RESID 96 (E): HA 5.234 5.234 4.709 0.525 RESID 96 (E): C 175.245 175.245 176.503 -1.258 RESID 96 (E): CA 54.599 54.599 54.831 -0.232 RESID 96 (E): CB 34.255 34.255 30.874 3.381 RESID 96 (E): H 9.100 9.100 8.832 0.268 RESID 97 (L): N 130.882 130.882 126.787 4.095 RESID 97 (L): HA 4.508 4.508 4.969 -0.461 RESID 97 (L): C 177.911 177.911 177.788 0.123 RESID 97 (L): CA 56.928 56.928 56.171 0.757 RESID 97 (L): CB 43.639 43.639 41.953 1.687 RESID 97 (L): H 8.774 8.774 8.775 -0.001 RESID 98 (D): N 114.282 114.282 119.838 -5.556 RESID 98 (D): HA 4.465 4.465 4.442 0.023 RESID 98 (D): C 175.339 175.339 175.896 -0.557 RESID 98 (D): CA 55.969 55.969 56.236 -0.267 RESID 98 (D): CB 40.625 40.625 41.459 -0.834 RESID 98 (D): H 8.729 8.729 8.626 0.103 RESID 99 (I): N 116.163 116.163 120.392 -4.229 RESID 99 (I): HA 3.886 3.886 4.226 -0.340 RESID 99 (I): C 174.044 174.044 174.899 -0.855 RESID 99 (I): CA 59.394 59.394 60.272 -0.878 RESID 99 (I): CB 40.968 40.968 39.775 1.193 RESID 99 (I): H 7.149 7.149 7.574 -0.425 RESID 100 (D): N 122.370 122.370 127.864 -5.494 RESID 100 (D): HA 4.301 4.301 4.543 -0.242 RESID 100 (D): C 175.321 175.321 176.081 -0.760 RESID 100 (D): CA 55.216 55.216 55.688 -0.472 RESID 100 (D): CB 41.584 41.584 42.185 -0.601 RESID 100 (D): H 8.109 8.109 8.745 -0.636 RESID 101 (F): N 119.674 119.674 120.674 -1.000 RESID 101 (F): HA 4.033 4.033 4.714 -0.681 RESID 101 (F): C 176.654 176.654 176.757 -0.103 RESID 101 (F): CA 59.463 59.463 59.363 0.100 RESID 101 (F): CB 39.324 39.324 39.725 -0.401 RESID 101 (F): H 8.598 8.598 8.513 0.085 RESID 102 (G): N 116.800 116.800 114.561 2.239 RESID 102 (G): C 172.749 172.749 172.865 -0.116 RESID 102 (G): CA 45.215 45.215 45.551 -0.336 RESID 102 (G): H 8.550 8.550 7.768 0.782 RESID 103 (R): N 118.304 118.304 120.178 -1.874 RESID 103 (R): HA 4.538 4.538 4.890 -0.352 RESID 103 (R): C 175.114 175.114 174.053 1.061 RESID 103 (R): CA 54.736 54.736 53.900 0.836 RESID 103 (R): CB 31.310 31.310 33.368 -2.058 RESID 103 (R): H 7.730 7.730 7.928 -0.198 RESID 104 (I): N 122.440 122.440 116.499 5.941 RESID 104 (I): HA 4.971 4.971 4.896 0.075 RESID 104 (I): C 175.884 175.884 174.496 1.388 RESID 104 (I): CA 59.805 59.805 58.978 0.827 RESID 104 (I): CB 40.968 40.968 40.973 -0.005 RESID 104 (I): H 8.687 8.687 7.930 0.757 RESID 105 (R): N 124.391 124.391 119.207 5.184 RESID 105 (R): HA 4.902 4.902 4.677 0.225 RESID 105 (R): C 174.157 174.157 174.116 0.041 RESID 105 (R): CA 51.914 51.914 53.969 -2.055 RESID 105 (R): CB 34.597 34.597 34.931 -0.334 RESID 105 (R): H 9.025 9.025 8.666 0.359 RESID 106 (L): N 123.612 123.612 120.766 2.846 RESID 106 (L): HA 5.531 5.531 5.239 0.292 RESID 106 (L): C 178.303 178.303 176.970 1.333 RESID 106 (L): CA 53.161 53.161 53.756 -0.595 RESID 106 (L): CB 45.420 45.420 44.192 1.228 RESID 106 (L): H 11.263 11.263 8.471 2.792 RESID 107 (K): HA 4.076 4.076 4.638 -0.562 RESID 107 (K): C 175.241 175.241 174.769 0.472 RESID 107 (K): CA 56.419 56.419 55.317 1.102 RESID 107 (K): CB 38.913 38.913 33.628 5.285 RESID 108 (L): N 125.733 125.733 127.858 -2.125 RESID 108 (L): HA 4.663 4.663 4.802 -0.139 RESID 108 (L): C 176.152 176.152 176.656 -0.504 RESID 108 (L): CA 54.325 54.325 54.826 -0.501 RESID 108 (L): CB 42.374 42.374 41.347 1.027 RESID 108 (L): H 8.488 8.488 8.872 -0.384 RESID 109 (G): N 113.088 113.088 112.571 0.517 RESID 109 (G): C 171.829 171.829 173.109 -1.280 RESID 109 (G): CA 44.461 44.461 45.447 -0.986 RESID 109 (G): H 7.427 7.427 8.228 -0.801 RESID 110 (G): N 102.747 102.747 110.175 -7.428 RESID 110 (G): C 174.538 174.538 173.599 0.939 RESID 110 (G): CA 44.050 44.050 44.575 -0.525 RESID 110 (G): H 7.685 7.685 8.309 -0.624 RESID 111 (G): N 117.376 117.376 109.449 7.927 RESID 111 (G): C 172.020 172.020 172.643 -0.623 RESID 111 (G): CA 43.845 43.845 44.884 -1.039 RESID 111 (G): H 8.252 8.252 7.957 0.295 RESID 112 (E): HA 4.194 4.194 4.513 -0.319 RESID 112 (E): C 177.997 177.997 176.522 1.475 RESID 112 (E): CA 57.202 57.202 55.416 1.786 RESID 112 (E): CB 29.489 29.489 31.697 -2.208 RESID 113 (G): N 110.029 110.029 106.497 3.532 RESID 113 (G): C 175.583 175.583 173.081 2.502 RESID 113 (G): CA 46.996 46.996 44.971 2.025 RESID 113 (G): H 8.638 8.638 8.565 0.073 RESID 114 (G): N 107.830 107.830 108.720 -0.890 RESID 114 (G): C 173.838 173.838 174.225 -0.387 RESID 114 (G): CA 45.352 45.352 44.602 0.750 RESID 114 (G): H 8.579 8.579 7.610 0.969 RESID 115 (H): N 122.890 122.890 122.218 0.672 RESID 115 (H): HA 4.703 4.703 4.156 0.547 RESID 115 (H): C 176.520 176.520 175.655 0.865 RESID 115 (H): CA 57.956 57.956 59.791 -1.835 RESID 115 (H): CB 32.405 32.405 30.107 2.298 RESID 115 (H): H 7.830 7.830 8.254 -0.424 RESID 116 (N): HA 4.296 4.296 4.547 -0.251 RESID 116 (N): C 178.246 178.246 176.526 1.720 RESID 116 (N): CA 56.380 56.380 53.914 2.466 RESID 116 (N): CB 36.721 36.721 37.609 -0.888 RESID 117 (G): N 113.570 113.570 108.735 4.835 RESID 117 (G): C 175.114 175.114 175.486 -0.372 RESID 117 (G): CA 47.407 47.407 46.188 1.219 RESID 117 (G): H 9.245 9.245 7.974 1.271 RESID 118 (L): N 123.746 123.746 122.379 1.367 RESID 118 (L): HA 3.836 3.836 4.058 -0.222 RESID 118 (L): C 179.150 179.150 178.350 0.800 RESID 118 (L): CA 58.093 58.093 57.068 1.025 RESID 118 (L): CB 42.338 42.338 41.443 0.895 RESID 118 (L): H 8.133 8.133 8.596 -0.463 RESID 119 (R): N 117.495 117.495 120.057 -2.562 RESID 119 (R): HA 4.061 4.061 3.828 0.233 RESID 119 (R): C 178.400 178.400 178.005 0.395 RESID 119 (R): CA 59.737 59.737 59.204 0.533 RESID 119 (R): CB 30.488 30.488 29.284 1.204 RESID 119 (R): H 8.234 8.234 7.894 0.340 RESID 120 (S): N 112.769 112.769 114.736 -1.967 RESID 120 (S): HA 4.218 4.218 4.341 -0.123 RESID 120 (S): C 178.568 178.568 176.535 2.033 RESID 120 (S): CA 60.901 60.901 61.017 -0.116 RESID 120 (S): CB 63.367 63.367 63.129 0.238 RESID 120 (S): H 7.283 7.283 7.799 -0.516 RESID 121 (V): N 120.291 120.291 124.114 -3.823 RESID 121 (V): HA 3.259 3.259 3.807 -0.548 RESID 121 (V): C 176.485 176.485 177.691 -1.206 RESID 121 (V): CA 68.094 68.094 66.334 1.760 RESID 121 (V): CB 31.584 31.584 31.421 0.163 RESID 121 (V): H 8.263 8.263 7.385 0.878 RESID 122 (A): N 120.702 120.702 121.523 -0.821 RESID 122 (A): HA 4.485 4.485 4.163 0.322 RESID 122 (A): C 181.178 181.178 179.895 1.283 RESID 122 (A): CA 55.284 55.284 55.036 0.248 RESID 122 (A): CB 18.569 18.569 18.568 0.001 RESID 122 (A): H 8.708 8.708 8.504 0.204 RESID 123 (S): N 113.198 113.198 114.175 -0.977 RESID 123 (S): HA 4.049 4.049 4.260 -0.211 RESID 123 (S): C 176.672 176.672 175.812 0.860 RESID 123 (S): CA 61.312 61.312 60.820 0.492 RESID 123 (S): CB 62.888 62.888 63.359 -0.471 RESID 123 (S): H 8.137 8.137 7.804 0.333 RESID 124 (A): N 122.798 122.798 124.041 -1.243 RESID 124 (A): HA 4.136 4.136 4.242 -0.106 RESID 124 (A): C 180.052 180.052 178.976 1.076 RESID 124 (A): CA 54.668 54.668 54.182 0.486 RESID 124 (A): CB 19.870 19.870 19.361 0.509 RESID 124 (A): H 7.692 7.692 7.589 0.103 RESID 125 (L): N 114.359 114.359 116.932 -2.573 RESID 125 (L): HA 4.191 4.191 4.343 -0.152 RESID 125 (L): C 178.024 178.024 178.305 -0.281 RESID 125 (L): CA 55.490 55.490 56.021 -0.531 RESID 125 (L): CB 42.954 42.954 42.629 0.325 RESID 125 (L): H 8.219 8.219 8.531 -0.312 RESID 126 (G): N 106.746 106.746 105.526 1.220 RESID 126 (G): C 173.124 173.124 174.566 -1.442 RESID 126 (G): CA 45.557 45.557 45.497 0.060 RESID 126 (G): H 7.910 7.910 7.902 0.008 RESID 127 (T): N 112.372 112.372 113.881 -1.509 RESID 127 (T): HA 4.586 4.586 4.419 0.167 RESID 127 (T): C 170.252 170.252 175.520 -5.268 RESID 127 (T): CA 59.463 59.463 60.515 -1.052 RESID 127 (T): CB 67.751 67.751 69.741 -1.990 RESID 127 (T): H 7.611 7.611 7.730 -0.119 RESID 128 (K): N 120.933 120.933 120.722 0.211 RESID 128 (K): HA 4.314 4.314 3.921 0.393 RESID 128 (K): C 178.400 178.400 175.483 2.917 RESID 128 (K): CA 56.038 56.038 56.628 -0.590 RESID 128 (K): CB 32.748 32.748 32.132 0.616 RESID 128 (K): H 8.075 8.075 8.589 -0.514 RESID 129 (N): N 124.675 124.675 115.554 9.121 RESID 129 (N): HA 4.304 4.304 4.271 0.033 RESID 129 (N): C 171.284 171.284 174.739 -3.455 RESID 129 (N): CA 54.120 54.120 53.451 0.669 RESID 129 (N): CB 37.063 37.063 36.916 0.147 RESID 129 (N): H 8.736 8.736 7.582 1.154 RESID 131 (H): HA 5.091 5.091 4.696 0.395 RESID 131 (H): C 175.397 175.397 175.016 0.381 RESID 131 (H): CA 60.148 60.148 56.116 4.032 RESID 131 (H): CB 30.967 30.967 28.026 2.942 RESID 132 (R): N 119.440 119.440 124.523 -5.083 RESID 132 (R): HA 5.949 5.949 4.641 1.308 RESID 132 (R): C 174.945 174.945 174.422 0.523 RESID 132 (R): CA 55.558 55.558 55.548 0.010 RESID 132 (R): CB 32.679 32.679 32.884 -0.205 RESID 132 (R): H 9.525 9.525 8.056 1.469 RESID 133 (V): N 124.107 124.107 125.823 -1.716 RESID 133 (V): HA 4.107 4.107 4.318 -0.211 RESID 133 (V): C 172.805 172.805 174.667 -1.862 RESID 133 (V): CA 62.477 62.477 61.799 0.678 RESID 133 (V): CB 32.405 32.405 32.596 -0.192 RESID 133 (V): H 8.669 8.669 8.976 -0.307 RESID 134 (R): N 123.782 123.782 127.831 -4.049 RESID 134 (R): HA 3.624 3.624 4.864 -1.240 RESID 134 (R): C 174.964 174.964 175.377 -0.413 RESID 134 (R): CA 53.914 53.914 54.648 -0.733 RESID 134 (R): CB 32.063 32.063 30.859 1.204 RESID 134 (R): H 8.822 8.822 8.814 0.008 RESID 135 (I): N 122.618 122.618 127.225 -4.607 RESID 135 (I): HA 4.300 4.300 4.134 0.166 RESID 135 (I): C 175.809 175.809 175.728 0.081 RESID 135 (I): CA 60.627 60.627 60.393 0.234 RESID 135 (I): CB 38.433 38.433 37.821 0.612 RESID 135 (I): H 8.532 8.532 8.884 -0.352 RESID 136 (G): N 116.268 116.268 116.533 -0.265 RESID 136 (G): C 175.302 175.302 175.084 0.218 RESID 136 (G): CA 48.434 48.434 45.664 2.770 RESID 136 (G): H 9.240 9.240 8.341 0.899 RESID 137 (V): N 111.669 111.669 122.385 -10.716 RESID 137 (V): HA 5.195 5.195 5.089 0.106 RESID 137 (V): C 176.691 176.691 175.927 0.764 RESID 137 (V): CA 60.216 60.216 60.279 -0.062 RESID 137 (V): CB 33.844 33.844 32.221 1.623 RESID 137 (V): H 8.370 8.370 8.196 0.174 RESID 138 (G): N 111.577 111.577 109.373 2.204 RESID 138 (G): C 169.895 169.895 172.392 -2.497 RESID 138 (G): CA 45.489 45.489 44.742 0.747 RESID 138 (G): H 8.524 8.524 8.196 0.328 RESID 139 (R): N 112.983 112.983 119.657 -6.674 RESID 139 (R): HA 4.385 4.385 4.678 -0.293 RESID 139 (R): C 175.133 175.133 173.422 1.711 RESID 139 (R): CA 53.161 53.161 52.790 0.371 RESID 139 (R): CB 29.666 29.666 30.559 -0.893 RESID 139 (R): H 7.603 7.603 8.458 -0.855 RESID 141 (P): HA 4.633 4.633 4.495 0.138 RESID 141 (P): C 176.503 176.503 176.508 -0.005 RESID 141 (P): CA 62.956 62.956 62.112 0.844 RESID 141 (P): CB 32.953 32.953 32.942 0.011 RESID 142 (G): N 107.144 107.144 109.924 -2.780 RESID 142 (G): C 175.076 175.076 174.472 0.604 RESID 142 (G): CA 44.530 44.530 45.927 -1.397 RESID 142 (G): H 8.228 8.228 8.074 0.154 RESID 143 (R): HA 4.265 4.265 4.407 -0.142 RESID 143 (R): C 175.848 175.848 176.299 -0.451 RESID 143 (R): CA 55.421 55.421 56.426 -1.005 RESID 143 (R): CB 29.118 29.118 30.727 -1.609 RESID 144 (K): N 121.850 121.850 120.018 1.832 RESID 144 (K): HA 4.059 4.059 4.495 -0.436 RESID 144 (K): C 175.152 175.152 175.919 -0.767 RESID 144 (K): CA 56.312 56.312 54.955 1.357 RESID 144 (K): CB 32.611 32.611 33.681 -1.070 RESID 144 (K): H 7.542 7.542 7.621 -0.079 RESID 145 (D): N 126.413 126.413 122.145 4.268 RESID 145 (D): HA 4.703 4.703 4.860 -0.157 RESID 145 (D): C 176.208 176.208 175.982 0.226 RESID 145 (D): CA 52.339 52.339 53.461 -1.121 RESID 145 (D): CB 42.406 42.406 41.199 1.208 RESID 145 (D): H 8.507 8.507 8.440 0.067 RESID 146 (P): HA 4.673 4.673 4.454 0.219 RESID 146 (P): C 177.555 177.555 177.253 0.302 RESID 146 (P): CA 65.628 65.628 65.350 0.278 RESID 146 (P): CB 32.542 32.542 31.911 0.631 RESID 147 (A): N 119.068 119.068 119.764 -0.696 RESID 147 (A): HA 3.996 3.996 4.223 -0.227 RESID 147 (A): C 179.236 179.236 178.671 0.565 RESID 147 (A): CA 54.599 54.599 53.873 0.726 RESID 147 (A): CB 18.363 18.363 18.164 0.199 RESID 147 (A): H 8.161 8.161 8.104 0.057 RESID 148 (A): N 118.488 118.488 119.994 -1.506 RESID 148 (A): HA 4.167 4.167 4.263 -0.097 RESID 148 (A): C 180.397 180.397 179.171 1.226 RESID 148 (A): CA 54.188 54.188 53.645 0.543 RESID 148 (A): CB 18.774 18.774 19.343 -0.569 RESID 148 (A): H 7.210 7.210 8.135 -0.925 RESID 149 (F): N 118.247 118.247 118.162 0.085 RESID 149 (F): HA 4.138 4.138 4.584 -0.446 RESID 149 (F): C 178.080 178.080 178.059 0.021 RESID 149 (F): CA 60.353 60.353 60.673 -0.320 RESID 149 (F): CB 40.831 40.831 38.740 2.091 RESID 149 (F): H 8.099 8.099 7.766 0.333 RESID 150 (V): N 107.786 107.786 115.841 -8.055 RESID 150 (V): HA 3.837 3.837 3.396 0.441 RESID 150 (V): C 174.757 174.757 176.356 -1.599 RESID 150 (V): CA 63.847 63.847 64.692 -0.845 RESID 150 (V): CB 30.762 30.762 30.969 -0.207 RESID 150 (V): H 7.587 7.587 7.597 -0.010 RESID 151 (L): N 118.783 118.783 114.965 3.818 RESID 151 (L): HA 4.475 4.475 4.512 -0.037 RESID 151 (L): C 174.926 174.926 176.046 -1.120 RESID 151 (L): CA 53.709 53.709 55.077 -1.367 RESID 151 (L): CB 41.036 41.036 43.247 -2.211 RESID 151 (L): H 6.914 6.914 7.329 -0.415 RESID 152 (E): N 118.356 118.356 116.381 1.975 RESID 152 (E): HA 4.325 4.325 4.695 -0.370 RESID 152 (E): C 175.752 175.752 174.582 1.170 RESID 152 (E): CA 54.599 54.599 54.880 -0.281 RESID 152 (E): CB 31.995 31.995 30.572 1.423 RESID 152 (E): H 6.823 6.823 7.470 -0.647 RESID 153 (N): N 116.805 116.805 123.315 -6.510 RESID 153 (N): HA 4.603 4.603 5.164 -0.561 RESID 153 (N): C 175.734 175.734 173.865 1.869 RESID 153 (N): CA 52.750 52.750 53.080 -0.330 RESID 153 (N): CB 38.844 38.844 40.584 -1.740 RESID 153 (N): H 8.064 8.064 8.939 -0.875 RESID 154 (F): N 116.744 116.744 122.459 -5.715 RESID 154 (F): HA 4.325 4.325 5.052 -0.727 RESID 154 (F): C 177.142 177.142 174.047 3.095 RESID 154 (F): CA 60.148 60.148 56.415 3.733 RESID 154 (F): CB 38.776 38.776 39.350 -0.574 RESID 154 (F): H 7.410 7.410 7.942 -0.532 RESID 155 (T): N 113.714 113.714 119.637 -5.923 RESID 155 (T): HA 4.691 4.691 4.575 0.116 RESID 155 (T): C 174.870 174.870 174.678 0.192 RESID 155 (T): CA 61.648 61.648 60.670 0.978 RESID 155 (T): CB 70.697 70.697 71.740 -1.042 RESID 155 (T): H 9.356 9.356 8.183 1.173 RESID 156 (A): N 122.937 122.937 129.743 -6.806 RESID 156 (A): HA 4.339 4.339 4.149 0.190 RESID 156 (A): C 180.132 180.132 179.098 1.034 RESID 156 (A): CA 56.106 56.106 54.805 1.301 RESID 156 (A): CB 17.952 17.952 18.546 -0.594 RESID 156 (A): H 8.931 8.931 8.928 0.003 RESID 157 (A): N 118.892 118.892 121.504 -2.612 RESID 157 (A): HA 4.167 4.167 4.039 0.128 RESID 157 (A): C 181.009 181.009 178.835 2.174 RESID 157 (A): CA 54.668 54.668 54.539 0.129 RESID 157 (A): CB 18.500 18.500 18.082 0.418 RESID 157 (A): H 8.248 8.248 8.424 -0.176 RESID 158 (E): N 118.304 118.304 115.616 2.688 RESID 158 (E): HA 3.778 3.778 2.517 1.261 RESID 158 (E): C 179.920 179.920 177.843 2.077 RESID 158 (E): CA 58.298 58.298 57.648 0.650 RESID 158 (E): CB 30.762 30.762 28.832 1.930 RESID 158 (E): H 7.486 7.486 8.287 -0.801 RESID 159 (R): N 118.363 118.363 118.281 0.082 RESID 159 (R): HA 3.703 3.703 4.086 -0.383 RESID 159 (R): C 177.793 177.793 178.907 -1.114 RESID 159 (R): CA 59.763 59.763 57.404 2.359 RESID 159 (R): CB 30.419 30.419 29.422 0.997 RESID 159 (R): H 9.117 9.117 7.339 1.778 RESID 160 (A): N 118.334 118.334 123.029 -4.695 RESID 160 (A): HA 4.182 4.182 4.105 0.077 RESID 160 (A): C 178.512 178.512 178.225 0.287 RESID 160 (A): CA 54.325 54.325 54.987 -0.662 RESID 160 (A): CB 18.774 18.774 18.263 0.511 RESID 160 (A): H 7.227 7.227 7.529 -0.302 RESID 161 (E): N 114.910 114.910 116.400 -1.490 RESID 161 (E): HA 4.543 4.543 4.605 -0.062 RESID 161 (E): C 177.085 177.085 177.101 -0.016 RESID 161 (E): CA 56.243 56.243 55.563 0.680 RESID 161 (E): CB 31.926 31.926 29.314 2.611 RESID 161 (E): H 7.705 7.705 8.172 -0.467 RESID 162 (V): N 120.126 120.126 122.366 -2.240 RESID 162 (V): HA 4.153 4.153 3.979 0.174 RESID 162 (V): C 173.208 173.208 175.470 -2.262 RESID 162 (V): CA 68.779 68.779 69.311 -0.532 RESID 162 (V): CB 30.214 30.214 29.752 0.462 RESID 162 (V): H 7.509 7.509 7.442 0.067 RESID 163 (P): HA 4.158 4.158 4.219 -0.061 RESID 163 (P): C 179.146 179.146 178.559 0.587 RESID 163 (P): CA 66.724 66.724 66.276 0.448 RESID 163 (P): CB 30.762 30.762 31.224 -0.463 RESID 164 (T): N 113.503 113.503 115.325 -1.822 RESID 164 (T): HA 4.295 4.295 4.115 0.180 RESID 164 (T): C 175.696 175.696 176.562 -0.866 RESID 164 (T): CA 66.244 66.244 66.460 -0.216 RESID 164 (T): CB 68.710 68.710 68.712 -0.002 RESID 164 (T): H 7.260 7.260 7.315 -0.055 RESID 165 (I): N 124.266 124.266 122.231 2.035 RESID 165 (I): HA 3.725 3.725 3.789 -0.065 RESID 165 (I): C 177.949 177.949 177.559 0.390 RESID 165 (I): CA 65.148 65.148 64.197 0.951 RESID 165 (I): CB 38.433 38.433 37.372 1.061 RESID 165 (I): H 7.781 7.781 7.883 -0.102 RESID 166 (V): N 117.723 117.723 119.949 -2.226 RESID 166 (V): HA 3.511 3.511 3.529 -0.018 RESID 166 (V): C 178.062 178.062 178.225 -0.163 RESID 166 (V): CA 66.792 66.792 66.934 -0.143 RESID 166 (V): CB 31.378 31.378 31.268 0.110 RESID 166 (V): H 8.605 8.605 8.066 0.539 RESID 167 (E): N 119.572 119.572 118.306 1.266 RESID 167 (E): HA 3.843 3.843 4.093 -0.250 RESID 167 (E): C 179.000 179.000 179.188 -0.188 RESID 167 (E): CA 59.805 59.805 59.001 0.804 RESID 167 (E): CB 29.186 29.186 29.025 0.161 RESID 167 (E): H 7.408 7.408 7.604 -0.196 RESID 168 (Q): N 118.334 118.334 118.865 -0.531 RESID 168 (Q): HA 3.967 3.967 4.046 -0.079 RESID 168 (Q): C 179.038 179.038 178.560 0.478 RESID 168 (Q): CA 59.463 59.463 58.397 1.066 RESID 168 (Q): CB 28.912 28.912 28.349 0.563 RESID 168 (Q): H 8.298 8.298 7.543 0.755 RESID 169 (A): N 123.008 123.008 120.584 2.424 RESID 169 (A): HA 4.062 4.062 4.068 -0.006 RESID 169 (A): C 180.408 180.408 178.763 1.645 RESID 169 (A): CA 55.216 55.216 54.688 0.528 RESID 169 (A): CB 19.185 19.185 18.253 0.932 RESID 169 (A): H 9.106 9.106 8.706 0.400 RESID 170 (A): N 125.275 125.275 120.901 4.374 RESID 170 (A): HA 3.930 3.930 4.173 -0.243 RESID 170 (A): C 178.831 178.831 179.261 -0.430 RESID 170 (A): CA 55.969 55.969 54.376 1.593 RESID 170 (A): CB 17.130 17.130 19.004 -1.874 RESID 170 (A): H 8.364 8.364 7.453 0.911 RESID 171 (D): N 120.702 120.702 118.777 1.925 RESID 171 (D): HA 4.253 4.253 4.486 -0.233 RESID 171 (D): C 179.507 179.507 178.223 1.284 RESID 171 (D): CA 57.887 57.887 56.909 0.978 RESID 171 (D): CB 39.735 39.735 41.168 -1.433 RESID 171 (D): H 8.656 8.656 7.726 0.930 RESID 172 (A): N 122.759 122.759 121.672 1.087 RESID 172 (A): HA 3.940 3.940 4.138 -0.198 RESID 172 (A): C 178.137 178.137 179.652 -1.515 RESID 172 (A): CA 55.010 55.010 55.162 -0.152 RESID 172 (A): CB 19.870 19.870 18.644 1.226 RESID 172 (A): H 9.380 9.380 8.313 1.067 RESID 173 (T): N 115.154 115.154 112.099 3.055 RESID 173 (T): HA 4.430 4.430 3.937 0.493 RESID 173 (T): C 175.940 175.940 176.343 -0.403 RESID 173 (T): CA 68.162 68.162 65.911 2.251 RESID 173 (T): CB 68.162 68.162 68.421 -0.259 RESID 173 (T): H 7.811 7.811 7.771 0.040 RESID 174 (E): N 118.915 118.915 121.207 -2.292 RESID 174 (E): HA 3.644 3.644 4.079 -0.435 RESID 174 (E): C 178.475 178.475 178.061 0.414 RESID 174 (E): CA 61.381 61.381 58.432 2.949 RESID 174 (E): CB 30.214 30.214 29.552 0.662 RESID 174 (E): H 7.832 7.832 7.936 -0.104 RESID 175 (L): N 119.457 119.457 120.502 -1.045 RESID 175 (L): HA 3.949 3.949 4.109 -0.160 RESID 175 (L): C 178.268 178.268 178.174 0.094 RESID 175 (L): CA 58.230 58.230 57.755 0.474 RESID 175 (L): CB 42.475 42.475 41.845 0.630 RESID 175 (L): H 8.144 8.144 7.600 0.544 RESID 176 (L): N 120.413 120.413 119.140 1.273 RESID 176 (L): HA 3.591 3.591 4.120 -0.529 RESID 176 (L): C 177.799 177.799 179.147 -1.348 RESID 176 (L): CA 58.093 58.093 58.448 -0.355 RESID 176 (L): CB 41.721 41.721 41.604 0.117 RESID 176 (L): H 7.970 7.970 7.306 0.664 RESID 177 (I): N 115.277 115.277 118.030 -2.753 RESID 177 (I): HA 3.927 3.927 3.628 0.299 RESID 177 (I): C 177.123 177.123 177.779 -0.656 RESID 177 (I): CA 65.148 65.148 64.828 0.321 RESID 177 (I): CB 38.433 38.433 37.350 1.083 RESID 177 (I): H 7.576 7.576 7.243 0.333 RESID 178 (A): N 118.887 118.887 121.937 -3.050 RESID 178 (A): HA 5.021 5.021 4.067 0.954 RESID 178 (A): C 179.901 179.901 178.595 1.306 RESID 178 (A): CA 54.668 54.668 54.796 -0.128 RESID 178 (A): CB 20.624 20.624 19.113 1.511 RESID 178 (A): H 8.237 8.237 8.176 0.061 RESID 179 (Q): N 112.225 112.225 114.947 -2.722 RESID 179 (Q): HA 4.440 4.440 4.407 0.033 RESID 179 (Q): C 177.254 177.254 176.191 1.063 RESID 179 (Q): CA 55.627 55.627 55.832 -0.205 RESID 179 (Q): CB 30.762 30.762 31.950 -1.188 RESID 179 (Q): H 8.646 8.646 8.297 0.349 RESID 180 (G): N 109.528 109.528 106.362 3.166 RESID 180 (G): C 173.095 173.095 172.947 0.148 RESID 180 (G): CA 43.845 43.845 45.438 -1.593 RESID 180 (G): H 7.811 7.811 7.687 0.124 RESID 181 (L): HA 3.712 3.712 4.452 -0.740 RESID 181 (L): C 177.257 177.257 177.829 -0.572 RESID 181 (L): CA 59.463 59.463 56.218 3.245 RESID 181 (L): CB 42.612 42.612 41.761 0.851 RESID 182 (E): N 116.836 116.836 122.280 -5.444 RESID 182 (E): HA 4.227 4.227 4.305 -0.078 RESID 182 (E): C 176.406 176.406 176.358 0.048 RESID 182 (E): CA 61.723 61.723 60.589 1.134 RESID 182 (E): CB 26.720 26.720 27.391 -0.671 RESID 182 (E): H 8.909 8.909 8.767 0.142 RESID 183 (P): HA 4.237 4.237 4.393 -0.156 RESID 183 (P): C 179.992 179.992 177.602 2.390 RESID 183 (P): CA 65.217 65.217 64.569 0.648 RESID 183 (P): CB 31.173 31.173 31.385 -0.212 RESID 184 (A): N 118.151 118.151 119.700 -1.549 RESID 184 (A): HA 3.835 3.835 4.250 -0.415 RESID 184 (A): C 179.526 179.526 179.056 0.470 RESID 184 (A): CA 55.490 55.490 53.937 1.553 RESID 184 (A): CB 18.158 18.158 18.638 -0.480 RESID 184 (A): H 7.350 7.350 7.982 -0.632 RESID 185 (Q): N 118.148 118.148 117.254 0.894 RESID 185 (Q): HA 3.006 3.006 3.988 -0.982 RESID 185 (Q): C 177.555 177.555 178.121 -0.566 RESID 185 (Q): CA 58.983 58.983 58.730 0.253 RESID 185 (Q): CB 28.775 28.775 28.237 0.538 RESID 185 (Q): H 8.848 8.848 8.363 0.485 RESID 186 (N): N 115.032 115.032 119.342 -4.310 RESID 186 (N): HA 4.161 4.161 4.766 -0.605 RESID 186 (N): C 177.160 177.160 177.456 -0.296 RESID 186 (N): CA 56.038 56.038 55.904 0.134 RESID 186 (N): CB 38.228 38.228 38.828 -0.600 RESID 186 (N): H 7.537 7.537 7.723 -0.186 RESID 187 (T): N 114.421 114.421 117.979 -3.558 RESID 187 (T): HA 3.864 3.864 4.113 -0.249 RESID 187 (T): C 174.739 174.739 176.860 -2.121 RESID 187 (T): CA 65.422 65.422 66.667 -1.245 RESID 187 (T): CB 69.532 69.532 68.705 0.827 RESID 187 (T): H 7.120 7.120 7.597 -0.477 RESID 188 (V): N 119.580 119.580 115.313 4.267 RESID 188 (V): HA 4.385 4.385 3.814 0.571 RESID 188 (V): C 178.043 178.043 175.910 2.133 RESID 188 (V): CA 64.326 64.326 65.300 -0.974 RESID 188 (V): CB 31.858 31.858 30.512 1.346 RESID 188 (V): H 8.333 8.333 7.749 0.584 RESID 189 (H): N 115.949 115.949 119.418 -3.469 RESID 189 (H): HA 4.670 4.670 4.648 0.022 RESID 189 (H): C 175.114 175.114 175.665 -0.551 RESID 189 (H): CA 56.312 56.312 57.599 -1.287 RESID 189 (H): CB 27.474 27.474 32.238 -4.764 RESID 189 (H): H 8.674 8.674 8.168 0.506 RESID 190 (A): N 120.346 120.346 122.026 -1.680 RESID 190 (A): HA 4.584 4.584 4.200 0.384 RESID 190 (A): C 177.906 177.906 177.044 0.862 RESID 190 (A): CA 51.791 51.791 53.278 -1.487 RESID 190 (A): CB 19.665 19.665 19.755 -0.090 RESID 190 (A): H 6.983 6.983 8.488 -1.505 N HA C CA CB H RESID 3 (E): -10.244 -0.480 1.224 0.312 0.843 -0.926 RESID 4 (P): ----- 0.015 -1.575 0.182 3.051 ----- RESID 5 (L): -2.477 -0.367 -0.214 0.286 2.568 -0.890 RESID 6 (L): 2.465 0.209 -1.654 -0.519 0.753 -0.018 RESID 7 (V): 0.363 0.346 -0.581 -0.413 0.412 0.306 RESID 8 (V): -1.982 0.246 0.315 -0.739 1.944 0.373 RESID 9 (G): -1.610 ----- -1.521 2.108 ----- 0.508 RESID 10 (L): -3.336 0.492 -1.544 -1.045 0.819 -1.173 RESID 11 (G): -3.633 ----- -2.641 0.010 ----- -0.832 RESID 12 (N): -1.236 -0.234 -1.104 0.093 2.107 1.057 RESID 13 (P): ----- -0.075 1.079 -0.749 -0.374 ----- RESID 14 (G): 4.248 ----- 3.518 3.442 ----- 1.063 RESID 16 (T): ----- 0.354 -0.088 -0.632 1.183 ----- RESID 17 (Y): -1.482 -0.291 1.271 1.315 2.104 -0.774 RESID 18 (A): 0.184 0.030 0.290 2.129 2.096 -0.486 RESID 19 (K): -2.771 0.134 -0.466 -0.560 0.204 0.793 RESID 20 (T): -0.999 -0.366 0.042 1.698 1.153 -0.344 RESID 21 (R): -1.635 -0.593 0.991 2.584 0.479 -1.725 RESID 22 (H): -3.241 -0.988 -2.749 -5.242 -1.276 0.672 RESID 23 (N): -0.581 -0.111 1.093 -0.305 0.991 -0.300 RESID 24 (L): 6.075 -0.091 0.691 2.155 2.827 0.741 RESID 25 (G): -4.544 ----- 0.978 1.473 ----- 1.132 RESID 26 (F): 0.987 0.080 0.994 -2.825 -2.168 -1.222 RESID 27 (M): -0.504 -0.098 1.403 2.737 1.561 0.535 RESID 28 (V): -0.877 0.005 0.289 -0.871 0.835 -0.498 RESID 29 (A): 2.638 0.076 0.249 1.209 -0.612 1.016 RESID 30 (D): -0.242 0.370 2.026 0.889 -1.327 1.363 RESID 31 (V): 5.309 -0.105 2.280 0.679 0.224 -0.382 RESID 32 (L): 4.335 -0.416 -0.095 0.826 2.380 1.168 RESID 33 (A): 0.007 -0.489 0.026 0.606 0.675 1.192 RESID 34 (G): -0.037 ----- 0.209 0.346 ----- -0.235 RESID 35 (R): 1.581 -0.116 0.951 1.962 -0.065 0.247 RESID 36 (I): 1.841 -0.345 0.894 3.630 0.025 0.377 RESID 37 (G): -0.992 ----- 0.737 0.656 ----- 0.677 RESID 38 (S): -2.968 -0.031 -1.892 -0.376 2.211 -1.376 RESID 39 (A): -6.590 -0.262 1.845 -0.320 -0.111 -0.290 RESID 40 (F): -1.710 -0.918 1.995 3.973 0.320 -0.095 RESID 41 (K): -1.405 0.036 1.138 0.649 -0.849 0.211 RESID 42 (V): 1.607 -0.456 -0.420 2.578 0.454 0.187 RESID 43 (H): 2.834 -0.000 0.833 1.105 2.248 1.049 RESID 45 (K): ----- -0.160 0.848 1.385 -0.287 ----- RESID 46 (S): -4.435 -0.352 -0.888 2.154 1.824 0.001 RESID 47 (G): 1.771 ----- -0.719 0.036 ----- 0.385 RESID 48 (A): -2.487 -0.089 -0.869 0.608 -1.249 -0.375 RESID 49 (E): -2.997 -0.065 0.112 -1.023 1.696 0.053 RESID 50 (V): -2.906 0.306 2.295 0.803 2.306 0.007 RESID 51 (V): 2.834 -0.438 -0.473 1.653 0.844 1.265 RESID 52 (T): -4.904 0.072 -0.821 -1.506 0.385 -0.069 RESID 53 (G): -4.688 ----- -1.206 -0.058 ----- -0.442 RESID 54 (R): 1.000 0.209 -0.700 -0.664 0.607 -0.049 RESID 55 (L): -1.393 -0.054 -2.023 -0.721 3.300 0.573 RESID 56 (A): 2.494 -0.038 0.467 0.025 -0.389 0.124 RESID 57 (G): -1.226 ----- -0.485 0.729 ----- 0.456 RESID 58 (T): -0.400 -0.037 -1.552 0.068 1.694 0.339 RESID 59 (S): 0.946 -0.201 -0.435 0.445 0.179 0.548 RESID 60 (V): -1.193 0.150 0.976 -0.504 2.033 -0.239 RESID 61 (V): -1.582 -0.459 -1.058 1.131 -0.836 -0.367 RESID 62 (L): -0.126 0.426 0.496 0.026 1.351 1.160 RESID 63 (A): -3.450 1.118 0.098 -0.114 4.224 0.397 RESID 64 (K): -6.721 -0.138 -0.029 0.432 0.562 -0.202 RESID 65 (P): ----- -0.023 -1.980 -0.001 -0.086 ----- RESID 66 (R): 1.636 0.040 -0.107 -1.504 0.302 0.822 RESID 67 (C): -1.475 0.164 -2.754 -2.810 1.540 -0.323 RESID 68 (Y): -3.962 -0.031 -0.111 1.177 -0.554 -0.951 RESID 69 (M): 1.825 -0.246 -2.156 1.057 1.575 -0.385 RESID 70 (N): ----- -0.367 -0.541 0.625 -1.334 ----- RESID 71 (E): -1.045 0.337 -1.522 -2.327 0.387 0.072 RESID 72 (S): 0.067 0.525 0.066 1.790 1.123 -1.131 RESID 73 (G): 1.012 ----- -1.906 1.782 ----- 1.290 RESID 74 (R): -0.538 -0.075 -2.178 0.574 0.191 0.500 RESID 75 (Q): -5.473 0.422 -2.005 -0.312 1.493 -0.424 RESID 76 (V): ----- -0.396 -1.343 1.232 1.834 ----- RESID 77 (G): -3.844 ----- 1.845 -0.206 ----- 0.757 RESID 78 (P): ----- 0.222 0.854 -0.091 0.963 ----- RESID 79 (L): -0.301 -0.321 -1.538 0.472 1.727 -0.215 RESID 80 (A): 0.313 -0.168 0.352 0.270 -0.714 -0.158 RESID 81 (K): -1.623 0.013 1.435 0.303 -0.039 0.485 RESID 82 (F): 3.150 -0.148 -0.134 0.305 0.030 0.288 RESID 83 (Y): 0.475 -0.204 -2.102 1.216 0.132 0.044 RESID 84 (S): -1.130 -0.247 -0.379 0.074 -0.955 -0.230 RESID 85 (V): 1.571 -0.745 -0.164 0.687 1.912 0.865 RESID 89 (Q): ----- -0.271 5.149 1.343 -0.688 ----- RESID 90 (I): -1.798 -1.215 1.395 1.563 -2.083 -0.092 RESID 91 (V): 4.014 -0.329 0.390 0.321 -0.363 0.260 RESID 92 (V): 3.994 -1.248 -1.666 0.729 -1.500 0.745 RESID 93 (I): 1.171 0.823 -0.588 0.699 2.801 0.558 RESID 94 (H): -3.210 0.504 -1.987 -0.850 -1.617 -0.058 RESID 95 (D): -7.395 0.239 2.298 -0.834 0.687 1.247 RESID 96 (E): 1.117 0.525 -1.258 -0.232 3.381 0.268 RESID 97 (L): 4.095 -0.461 0.123 0.757 1.687 -0.001 RESID 98 (D): -5.556 0.023 -0.557 -0.267 -0.834 0.103 RESID 99 (I): -4.229 -0.340 -0.855 -0.878 1.193 -0.425 RESID 100 (D): -5.494 -0.242 -0.760 -0.472 -0.601 -0.636 RESID 101 (F): -1.000 -0.681 -0.103 0.100 -0.401 0.085 RESID 102 (G): 2.239 ----- -0.116 -0.336 ----- 0.782 RESID 103 (R): -1.874 -0.352 1.061 0.836 -2.058 -0.198 RESID 104 (I): 5.941 0.075 1.388 0.827 -0.005 0.757 RESID 105 (R): 5.184 0.225 0.041 -2.055 -0.334 0.359 RESID 106 (L): 2.846 0.292 1.333 -0.595 1.228 2.792 RESID 107 (K): ----- -0.562 0.472 1.102 5.285 ----- RESID 108 (L): -2.125 -0.139 -0.504 -0.501 1.027 -0.384 RESID 109 (G): 0.517 ----- -1.280 -0.986 ----- -0.801 RESID 110 (G): -7.428 ----- 0.939 -0.525 ----- -0.624 RESID 111 (G): 7.927 ----- -0.623 -1.039 ----- 0.295 RESID 112 (E): ----- -0.319 1.475 1.786 -2.208 ----- RESID 113 (G): 3.532 ----- 2.502 2.025 ----- 0.073 RESID 114 (G): -0.890 ----- -0.387 0.750 ----- 0.969 RESID 115 (H): 0.672 0.547 0.865 -1.835 2.298 -0.424 RESID 116 (N): ----- -0.251 1.720 2.466 -0.888 ----- RESID 117 (G): 4.835 ----- -0.372 1.219 ----- 1.271 RESID 118 (L): 1.367 -0.222 0.800 1.025 0.895 -0.463 RESID 119 (R): -2.562 0.233 0.395 0.533 1.204 0.340 RESID 120 (S): -1.967 -0.123 2.033 -0.116 0.238 -0.516 RESID 121 (V): -3.823 -0.548 -1.206 1.760 0.163 0.878 RESID 122 (A): -0.821 0.322 1.283 0.248 0.001 0.204 RESID 123 (S): -0.977 -0.211 0.860 0.492 -0.471 0.333 RESID 124 (A): -1.243 -0.106 1.076 0.486 0.509 0.103 RESID 125 (L): -2.573 -0.152 -0.281 -0.531 0.325 -0.312 RESID 126 (G): 1.220 ----- -1.442 0.060 ----- 0.008 RESID 127 (T): -1.509 0.167 -5.268 -1.052 -1.990 -0.119 RESID 128 (K): 0.211 0.393 2.917 -0.590 0.616 -0.514 RESID 129 (N): 9.121 0.033 -3.455 0.669 0.147 1.154 RESID 131 (H): ----- 0.395 0.381 4.032 2.942 ----- RESID 132 (R): -5.083 1.308 0.523 0.010 -0.205 1.469 RESID 133 (V): -1.716 -0.211 -1.862 0.678 -0.192 -0.307 RESID 134 (R): -4.049 -1.240 -0.413 -0.733 1.204 0.008 RESID 135 (I): -4.607 0.166 0.081 0.234 0.612 -0.352 RESID 136 (G): -0.265 ----- 0.218 2.770 ----- 0.899 RESID 137 (V): -10.716 0.106 0.764 -0.062 1.623 0.174 RESID 138 (G): 2.204 ----- -2.497 0.747 ----- 0.328 RESID 139 (R): -6.674 -0.293 1.711 0.371 -0.893 -0.855 RESID 141 (P): ----- 0.138 -0.005 0.844 0.011 ----- RESID 142 (G): -2.780 ----- 0.604 -1.397 ----- 0.154 RESID 143 (R): ----- -0.142 -0.451 -1.005 -1.609 ----- RESID 144 (K): 1.832 -0.436 -0.767 1.357 -1.070 -0.079 RESID 145 (D): 4.268 -0.157 0.226 -1.121 1.208 0.067 RESID 146 (P): ----- 0.219 0.302 0.278 0.631 ----- RESID 147 (A): -0.696 -0.227 0.565 0.726 0.199 0.057 RESID 148 (A): -1.506 -0.097 1.226 0.543 -0.569 -0.925 RESID 149 (F): 0.085 -0.446 0.021 -0.320 2.091 0.333 RESID 150 (V): -8.055 0.441 -1.599 -0.845 -0.207 -0.010 RESID 151 (L): 3.818 -0.037 -1.120 -1.367 -2.211 -0.415 RESID 152 (E): 1.975 -0.370 1.170 -0.281 1.423 -0.647 RESID 153 (N): -6.510 -0.561 1.869 -0.330 -1.740 -0.875 RESID 154 (F): -5.715 -0.727 3.095 3.733 -0.574 -0.532 RESID 155 (T): -5.923 0.116 0.192 0.978 -1.042 1.173 RESID 156 (A): -6.806 0.190 1.034 1.301 -0.594 0.003 RESID 157 (A): -2.612 0.128 2.174 0.129 0.418 -0.176 RESID 158 (E): 2.688 1.261 2.077 0.650 1.930 -0.801 RESID 159 (R): 0.082 -0.383 -1.114 2.359 0.997 1.778 RESID 160 (A): -4.695 0.077 0.287 -0.662 0.511 -0.302 RESID 161 (E): -1.490 -0.062 -0.016 0.680 2.611 -0.467 RESID 162 (V): -2.240 0.174 -2.262 -0.532 0.462 0.067 RESID 163 (P): ----- -0.061 0.587 0.448 -0.463 ----- RESID 164 (T): -1.822 0.180 -0.866 -0.216 -0.002 -0.055 RESID 165 (I): 2.035 -0.065 0.390 0.951 1.061 -0.102 RESID 166 (V): -2.226 -0.018 -0.163 -0.143 0.110 0.539 RESID 167 (E): 1.266 -0.250 -0.188 0.804 0.161 -0.196 RESID 168 (Q): -0.531 -0.079 0.478 1.066 0.563 0.755 RESID 169 (A): 2.424 -0.006 1.645 0.528 0.932 0.400 RESID 170 (A): 4.374 -0.243 -0.430 1.593 -1.874 0.911 RESID 171 (D): 1.925 -0.233 1.284 0.978 -1.433 0.930 RESID 172 (A): 1.087 -0.198 -1.515 -0.152 1.226 1.067 RESID 173 (T): 3.055 0.493 -0.403 2.251 -0.259 0.040 RESID 174 (E): -2.292 -0.435 0.414 2.949 0.662 -0.104 RESID 175 (L): -1.045 -0.160 0.094 0.474 0.630 0.544 RESID 176 (L): 1.273 -0.529 -1.348 -0.355 0.117 0.664 RESID 177 (I): -2.753 0.299 -0.656 0.321 1.083 0.333 RESID 178 (A): -3.050 0.954 1.306 -0.128 1.511 0.061 RESID 179 (Q): -2.722 0.033 1.063 -0.205 -1.188 0.349 RESID 180 (G): 3.166 ----- 0.148 -1.593 ----- 0.124 RESID 181 (L): ----- -0.740 -0.572 3.245 0.851 ----- RESID 182 (E): -5.444 -0.078 0.048 1.134 -0.671 0.142 RESID 183 (P): ----- -0.156 2.390 0.648 -0.212 ----- RESID 184 (A): -1.549 -0.415 0.470 1.553 -0.480 -0.632 RESID 185 (Q): 0.894 -0.982 -0.566 0.253 0.538 0.485 RESID 186 (N): -4.310 -0.605 -0.296 0.134 -0.600 -0.186 RESID 187 (T): -3.558 -0.249 -2.121 -1.245 0.827 -0.477 RESID 188 (V): 4.267 0.571 2.133 -0.974 1.346 0.584 RESID 189 (H): -3.469 0.022 -0.551 -1.287 -4.764 0.506 RESID 190 (A): -1.680 0.384 0.862 -1.487 -0.090 -1.505 DATA CS_STAT_INFO N RMS: 3.460 ppm Count: 163 Average Difference: 0.827 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 205 Average Difference: 0.077 +/- 0.456 ppm DATA CS_STAT_INFO C RMS: 1.396 ppm Count: 182 Average Difference: -0.021 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.341 ppm Count: 182 Average Difference: -0.372 +/- 1.292 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 159 Average Difference: -0.440 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 163 Average Difference: -0.126 +/- 0.680 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 122.368 2.815 RESID 2 (A): HA 4.177 4.177 4.704 -0.527 RESID 2 (A): C 174.029 174.029 176.557 -2.528 RESID 2 (A): CA 51.859 51.859 52.356 -0.497 RESID 2 (A): CB 19.596 19.596 19.511 0.085 RESID 2 (A): H 8.096 8.096 8.066 0.030 RESID 3 (E): N 113.075 113.075 120.242 -7.167 RESID 3 (E): HA 4.199 4.199 4.620 -0.421 RESID 3 (E): C 175.812 175.812 174.802 1.010 RESID 3 (E): CA 53.503 53.503 53.276 0.227 RESID 3 (E): CB 31.584 31.584 30.002 1.582 RESID 3 (E): H 7.483 7.483 8.158 -0.675 RESID 4 (P): HA 4.775 4.775 4.844 -0.069 RESID 4 (P): C 174.213 174.213 176.114 -1.901 RESID 4 (P): CA 62.271 62.271 62.660 -0.389 RESID 4 (P): CB 34.529 34.529 31.872 2.658 RESID 5 (L): N 120.181 120.181 121.705 -1.524 RESID 5 (L): HA 4.300 4.300 4.853 -0.553 RESID 5 (L): C 174.926 174.926 175.072 -0.146 RESID 5 (L): CA 54.188 54.188 53.266 0.922 RESID 5 (L): CB 45.694 45.694 44.712 0.982 RESID 5 (L): H 7.953 7.953 8.779 -0.826 RESID 6 (L): N 124.663 124.663 123.073 1.590 RESID 6 (L): HA 5.287 5.287 4.879 0.408 RESID 6 (L): C 173.293 173.293 175.414 -2.121 RESID 6 (L): CA 52.887 52.887 53.808 -0.921 RESID 6 (L): CB 45.694 45.694 44.100 1.594 RESID 6 (L): H 8.456 8.456 8.493 -0.037 RESID 7 (V): N 128.364 128.364 126.964 1.400 RESID 7 (V): HA 4.999 4.999 5.062 -0.063 RESID 7 (V): C 174.006 174.006 174.682 -0.676 RESID 7 (V): CA 60.353 60.353 60.782 -0.429 RESID 7 (V): CB 32.698 32.698 33.136 -0.438 RESID 7 (V): H 9.456 9.456 9.135 0.321 RESID 8 (V): N 126.000 126.000 127.454 -1.454 RESID 8 (V): HA 5.054 5.054 4.574 0.480 RESID 8 (V): C 175.433 175.433 175.773 -0.340 RESID 8 (V): CA 59.737 59.737 60.354 -0.617 RESID 8 (V): CB 35.556 35.556 32.892 2.664 RESID 8 (V): H 9.571 9.571 8.328 1.243 RESID 9 (G): N 112.757 112.757 114.105 -1.348 RESID 9 (G): C 171.378 171.378 171.914 -0.536 RESID 9 (G): CA 44.804 44.804 43.598 1.206 RESID 9 (G): H 8.692 8.692 8.285 0.407 RESID 10 (L): N 119.466 119.466 114.947 4.519 RESID 10 (L): HA 4.733 4.733 4.264 0.469 RESID 10 (L): C 175.715 175.715 174.145 1.570 RESID 10 (L): CA 54.188 54.188 52.349 1.839 RESID 10 (L): CB 42.543 42.543 43.764 -1.221 RESID 10 (L): H 7.147 7.147 7.926 -0.779 RESID 11 (G): N 109.192 109.192 106.881 2.311 RESID 11 (G): C 170.233 170.233 171.797 -1.564 RESID 11 (G): CA 44.393 44.393 44.966 -0.573 RESID 11 (G): H 7.281 7.281 7.714 -0.433 RESID 12 (N): N 115.701 115.701 117.100 -1.399 RESID 12 (N): HA 4.762 4.762 5.206 -0.444 RESID 12 (N): C 173.746 173.746 172.867 0.879 RESID 12 (N): CA 49.941 49.941 50.903 -0.962 RESID 12 (N): CB 41.516 41.516 41.311 0.205 RESID 12 (N): H 8.946 8.946 8.528 0.418 RESID 13 (P): HA 4.415 4.415 4.648 -0.233 RESID 13 (P): C 177.498 177.498 176.118 1.380 RESID 13 (P): CA 62.254 62.254 62.933 -0.679 RESID 13 (P): CB 31.926 31.926 32.550 -0.624 RESID 14 (G): N 108.978 108.978 109.128 -0.150 RESID 14 (G): C 174.878 174.878 172.936 1.942 RESID 14 (G): CA 47.133 47.133 45.106 2.027 RESID 14 (G): H 8.464 8.464 7.818 0.646 RESID 16 (T): HA 4.265 4.265 4.225 0.040 RESID 16 (T): C 175.848 175.848 176.267 -0.419 RESID 16 (T): CA 65.148 65.148 64.757 0.391 RESID 16 (T): CB 68.505 68.505 68.490 0.015 RESID 17 (Y): N 117.133 117.133 120.991 -3.858 RESID 17 (Y): HA 4.656 4.656 4.395 0.261 RESID 17 (Y): C 177.649 177.649 177.755 -0.106 RESID 17 (Y): CA 58.367 58.367 60.354 -1.987 RESID 17 (Y): CB 39.324 39.324 37.056 2.268 RESID 17 (Y): H 7.025 7.025 8.019 -0.994 RESID 18 (A): N 122.126 122.126 120.586 1.540 RESID 18 (A): HA 4.354 4.354 4.268 0.086 RESID 18 (A): C 178.212 178.212 178.056 0.156 RESID 18 (A): CA 55.627 55.627 53.998 1.629 RESID 18 (A): CB 19.939 19.939 18.549 1.390 RESID 18 (A): H 7.100 7.100 7.729 -0.629 RESID 19 (K): N 115.311 115.311 118.224 -2.913 RESID 19 (K): HA 4.683 4.683 4.684 -0.001 RESID 19 (K): C 175.640 175.640 175.443 0.197 RESID 19 (K): CA 54.942 54.942 55.200 -0.258 RESID 19 (K): CB 32.063 32.063 32.057 0.006 RESID 19 (K): H 8.648 8.648 7.718 0.930 RESID 20 (T): N 108.478 108.478 109.459 -0.981 RESID 20 (T): HA 4.392 4.392 5.003 -0.611 RESID 20 (T): C 175.752 175.752 175.359 0.393 RESID 20 (T): CA 60.970 60.970 59.956 1.014 RESID 20 (T): CB 72.932 72.932 71.277 1.655 RESID 20 (T): H 7.349 7.349 7.542 -0.193 RESID 21 (R): N 117.638 117.638 120.059 -2.421 RESID 21 (R): HA 3.706 3.706 4.467 -0.761 RESID 21 (R): C 177.480 177.480 176.395 1.085 RESID 21 (R): CA 60.083 60.083 55.666 4.417 RESID 21 (R): CB 29.957 29.957 30.108 -0.150 RESID 21 (R): H 7.011 7.011 8.877 -1.866 RESID 22 (H): N 115.074 115.074 117.080 -2.006 RESID 22 (H): HA 3.861 3.861 4.710 -0.849 RESID 22 (H): C 173.274 173.274 174.327 -1.053 RESID 22 (H): CA 53.434 53.434 55.036 -1.602 RESID 22 (H): CB 29.460 29.460 30.345 -0.885 RESID 22 (H): H 8.162 8.162 8.532 -0.370 RESID 23 (N): N 116.439 116.439 117.672 -1.233 RESID 23 (N): HA 4.785 4.785 4.682 0.103 RESID 23 (N): C 177.104 177.104 176.286 0.818 RESID 23 (N): CA 53.024 53.024 52.467 0.557 RESID 23 (N): CB 38.776 38.776 37.478 1.298 RESID 23 (N): H 7.730 7.730 8.014 -0.284 RESID 24 (L): N 123.226 123.226 118.651 4.575 RESID 24 (L): HA 4.346 4.346 4.062 0.284 RESID 24 (L): C 178.681 178.681 178.356 0.325 RESID 24 (L): CA 59.531 59.531 58.105 1.426 RESID 24 (L): CB 43.982 43.982 40.895 3.087 RESID 24 (L): H 7.939 7.939 7.517 0.422 RESID 25 (G): N 104.146 104.146 108.330 -4.184 RESID 25 (G): C 176.635 176.635 176.141 0.494 RESID 25 (G): CA 48.640 48.640 47.164 1.476 RESID 25 (G): H 9.209 9.209 7.739 1.470 RESID 26 (F): N 123.654 123.654 121.772 1.882 RESID 26 (F): HA 4.120 4.120 4.270 -0.150 RESID 26 (F): C 177.498 177.498 178.134 -0.636 RESID 26 (F): CA 58.778 58.778 59.613 -0.835 RESID 26 (F): CB 37.269 37.269 38.185 -0.916 RESID 26 (F): H 7.089 7.089 7.513 -0.424 RESID 27 (M): N 117.508 117.508 118.312 -0.804 RESID 27 (M): HA 4.257 4.257 4.244 0.013 RESID 27 (M): C 179.977 179.977 178.710 1.267 RESID 27 (M): CA 59.839 59.839 57.892 1.947 RESID 27 (M): CB 33.377 33.377 31.786 1.591 RESID 27 (M): H 8.061 8.061 7.746 0.315 RESID 28 (V): N 119.068 119.068 119.668 -0.600 RESID 28 (V): HA 3.622 3.622 3.674 -0.052 RESID 28 (V): C 177.818 177.818 178.124 -0.306 RESID 28 (V): CA 65.970 65.970 66.260 -0.290 RESID 28 (V): CB 32.063 32.063 30.547 1.516 RESID 28 (V): H 8.325 8.325 8.429 -0.104 RESID 29 (A): N 123.327 123.327 121.628 1.699 RESID 29 (A): HA 4.028 4.028 4.008 0.020 RESID 29 (A): C 178.831 178.831 179.637 -0.806 RESID 29 (A): CA 56.038 56.038 55.313 0.725 RESID 29 (A): CB 17.473 17.473 18.335 -0.862 RESID 29 (A): H 8.647 8.647 8.216 0.431 RESID 30 (D): N 118.148 118.148 118.306 -0.158 RESID 30 (D): HA 4.679 4.679 4.521 0.158 RESID 30 (D): C 180.089 180.089 178.244 1.845 RESID 30 (D): CA 58.161 58.161 56.820 1.341 RESID 30 (D): CB 39.666 39.666 41.411 -1.745 RESID 30 (D): H 8.574 8.574 7.771 0.803 RESID 31 (V): N 123.410 123.410 116.918 6.492 RESID 31 (V): HA 3.795 3.795 4.000 -0.205 RESID 31 (V): C 180.070 180.070 177.436 2.634 RESID 31 (V): CA 66.724 66.724 64.836 1.888 RESID 31 (V): CB 31.584 31.584 31.668 -0.084 RESID 31 (V): H 7.482 7.482 7.779 -0.297 RESID 32 (L): N 121.772 121.772 117.462 4.310 RESID 32 (L): HA 3.866 3.866 4.318 -0.452 RESID 32 (L): C 178.249 178.249 178.866 -0.617 RESID 32 (L): CA 58.367 58.367 57.318 1.049 RESID 32 (L): CB 42.269 42.269 40.343 1.926 RESID 32 (L): H 8.785 8.785 7.756 1.029 RESID 33 (A): N 122.901 122.901 122.336 0.565 RESID 33 (A): HA 3.610 3.610 4.222 -0.612 RESID 33 (A): C 179.808 179.808 179.361 0.447 RESID 33 (A): CA 55.832 55.832 54.629 1.203 RESID 33 (A): CB 18.569 18.569 17.858 0.711 RESID 33 (A): H 8.711 8.711 7.719 0.992 RESID 34 (G): N 105.309 105.309 105.325 -0.016 RESID 34 (G): C 176.184 176.184 176.168 0.016 RESID 34 (G): CA 46.790 46.790 46.364 0.426 RESID 34 (G): H 7.665 7.665 7.619 0.046 RESID 35 (R): N 121.117 121.117 119.893 1.224 RESID 35 (R): HA 4.115 4.115 4.169 -0.054 RESID 35 (R): C 178.812 178.812 177.511 1.301 RESID 35 (R): CA 59.394 59.394 57.435 1.959 RESID 35 (R): CB 29.666 29.666 29.774 -0.108 RESID 35 (R): H 7.623 7.623 7.529 0.094 RESID 36 (I): N 120.413 120.413 117.458 2.955 RESID 36 (I): HA 3.722 3.722 4.117 -0.395 RESID 36 (I): C 177.142 177.142 176.610 0.532 RESID 36 (I): CA 64.600 64.600 61.396 3.204 RESID 36 (I): CB 38.776 38.776 38.314 0.462 RESID 36 (I): H 7.950 7.950 7.482 0.468 RESID 37 (G): N 107.419 107.419 108.496 -1.077 RESID 37 (G): C 174.307 174.307 173.761 0.546 RESID 37 (G): CA 45.420 45.420 45.137 0.283 RESID 37 (G): H 8.305 8.305 7.782 0.523 RESID 38 (S): N 113.320 113.320 116.445 -3.125 RESID 38 (S): HA 4.683 4.683 4.762 -0.079 RESID 38 (S): C 171.472 171.472 172.505 -1.033 RESID 38 (S): CA 56.654 56.654 57.220 -0.566 RESID 38 (S): CB 66.244 66.244 64.937 1.307 RESID 38 (S): H 7.101 7.101 8.030 -0.929 RESID 39 (A): N 123.838 123.838 126.946 -3.108 RESID 39 (A): HA 4.402 4.402 4.618 -0.216 RESID 39 (A): C 177.708 177.708 175.359 2.349 RESID 39 (A): CA 50.695 50.695 52.304 -1.609 RESID 39 (A): CB 20.624 20.624 20.470 0.154 RESID 39 (A): H 8.032 8.032 8.297 -0.265 RESID 40 (F): N 118.117 118.117 123.859 -5.742 RESID 40 (F): HA 4.039 4.039 5.243 -1.204 RESID 40 (F): C 176.672 176.672 174.835 1.837 RESID 40 (F): CA 59.942 59.942 56.992 2.950 RESID 40 (F): CB 40.694 40.694 41.473 -0.779 RESID 40 (F): H 8.066 8.066 8.409 -0.343 RESID 41 (K): N 120.915 120.915 119.103 1.812 RESID 41 (K): HA 4.762 4.762 4.535 0.227 RESID 41 (K): C 176.034 176.034 174.900 1.134 RESID 41 (K): CA 54.736 54.736 54.737 -0.001 RESID 41 (K): CB 36.310 36.310 34.859 1.451 RESID 41 (K): H 8.593 8.593 7.854 0.739 RESID 42 (V): N 123.504 123.504 121.343 2.161 RESID 42 (V): HA 3.832 3.832 4.081 -0.249 RESID 42 (V): C 175.377 175.377 174.996 0.381 RESID 42 (V): CA 64.874 64.874 62.877 1.998 RESID 42 (V): CB 31.926 31.926 31.549 0.377 RESID 42 (V): H 8.707 8.707 8.487 0.220 RESID 43 (H): N 132.195 132.195 129.214 2.981 RESID 43 (H): HA 4.525 4.525 4.651 -0.126 RESID 43 (H): C 175.104 175.104 173.879 1.225 RESID 43 (H): CA 56.106 56.106 54.450 1.655 RESID 43 (H): CB 31.721 31.721 28.906 2.815 RESID 43 (H): H 9.354 9.354 8.350 1.004 RESID 45 (K): HA 3.940 3.940 4.297 -0.357 RESID 45 (K): C 177.001 177.001 176.402 0.599 RESID 45 (K): CA 58.367 58.367 56.593 1.774 RESID 45 (K): CB 32.200 32.200 33.757 -1.557 RESID 46 (S): N 111.577 111.577 113.769 -2.192 RESID 46 (S): HA 4.414 4.414 4.634 -0.220 RESID 46 (S): C 174.926 174.926 175.103 -0.177 RESID 46 (S): CA 60.011 60.011 60.279 -0.267 RESID 46 (S): CB 65.354 65.354 65.189 0.164 RESID 46 (S): H 7.746 7.746 8.644 -0.898 RESID 47 (G): N 112.402 112.402 107.299 5.103 RESID 47 (G): C 173.180 173.180 172.818 0.362 RESID 47 (G): CA 45.215 45.215 44.710 0.505 RESID 47 (G): H 8.692 8.692 8.471 0.221 RESID 48 (A): N 120.322 120.322 123.908 -3.586 RESID 48 (A): HA 4.416 4.416 4.459 -0.043 RESID 48 (A): C 175.621 175.621 176.454 -0.833 RESID 48 (A): CA 51.585 51.585 51.986 -0.401 RESID 48 (A): CB 19.802 19.802 18.566 1.236 RESID 48 (A): H 7.740 7.740 7.888 -0.148 RESID 49 (E): N 116.907 116.907 125.398 -8.491 RESID 49 (E): HA 4.926 4.926 4.756 0.170 RESID 49 (E): C 176.184 176.184 175.044 1.140 RESID 49 (E): CA 55.558 55.558 55.435 0.122 RESID 49 (E): CB 31.858 31.858 31.896 -0.038 RESID 49 (E): H 8.262 8.262 8.021 0.241 RESID 50 (V): N 117.403 117.403 120.293 -2.890 RESID 50 (V): HA 5.840 5.840 5.634 0.206 RESID 50 (V): C 176.053 176.053 173.346 2.707 RESID 50 (V): CA 60.011 60.011 59.189 0.822 RESID 50 (V): CB 38.091 38.091 35.482 2.609 RESID 50 (V): H 9.223 9.223 8.215 1.008 RESID 51 (V): N 125.278 125.278 121.105 4.173 RESID 51 (V): HA 4.151 4.151 4.538 -0.387 RESID 51 (V): C 173.706 173.706 174.208 -0.502 RESID 51 (V): CA 61.449 61.449 60.044 1.405 RESID 51 (V): CB 35.899 35.899 34.701 1.198 RESID 51 (V): H 9.266 9.266 8.578 0.688 RESID 52 (T): N 115.674 115.674 125.258 -9.584 RESID 52 (T): HA 5.168 5.168 5.029 0.139 RESID 52 (T): C 173.669 173.669 174.004 -0.335 RESID 52 (T): CA 58.709 58.709 61.601 -2.892 RESID 52 (T): CB 70.628 70.628 69.469 1.159 RESID 52 (T): H 8.243 8.243 8.232 0.011 RESID 53 (G): N 108.122 108.122 112.395 -4.273 RESID 53 (G): C 170.721 170.721 171.754 -1.033 RESID 53 (G): CA 45.489 45.489 44.911 0.578 RESID 53 (G): H 7.908 7.908 8.193 -0.285 RESID 54 (R): N 120.750 120.750 119.668 1.082 RESID 54 (R): HA 5.105 5.105 5.028 0.077 RESID 54 (R): C 175.095 175.095 175.162 -0.067 RESID 54 (R): CA 55.010 55.010 55.313 -0.303 RESID 54 (R): CB 32.474 32.474 32.933 -0.459 RESID 54 (R): H 8.379 8.379 8.324 0.055 RESID 55 (L): N 123.787 123.787 125.410 -1.623 RESID 55 (L): HA 4.427 4.427 4.594 -0.167 RESID 55 (L): C 175.058 175.058 177.404 -2.346 RESID 55 (L): CA 53.572 53.572 54.234 -0.662 RESID 55 (L): CB 45.968 45.968 42.449 3.519 RESID 55 (L): H 8.777 8.777 8.356 0.421 RESID 56 (A): N 127.548 127.548 128.539 -0.991 RESID 56 (A): HA 3.930 3.930 3.958 -0.028 RESID 56 (A): C 177.855 177.855 177.190 0.665 RESID 56 (A): CA 53.092 53.092 53.801 -0.709 RESID 56 (A): CB 17.610 17.610 17.751 -0.141 RESID 56 (A): H 9.275 9.275 9.063 0.212 RESID 57 (G): N 103.215 103.215 103.656 -0.441 RESID 57 (G): C 174.157 174.157 173.504 0.653 RESID 57 (G): CA 45.694 45.694 45.417 0.277 RESID 57 (G): H 8.507 8.507 8.468 0.039 RESID 58 (T): N 119.802 119.802 117.940 1.862 RESID 58 (T): HA 4.411 4.411 4.321 0.090 RESID 58 (T): C 172.711 172.711 173.949 -1.238 RESID 58 (T): CA 62.134 62.134 61.675 0.459 RESID 58 (T): CB 71.313 71.313 69.213 2.099 RESID 58 (T): H 8.017 8.017 7.539 0.478 RESID 59 (S): N 122.901 122.901 121.557 1.344 RESID 59 (S): HA 4.492 4.492 4.796 -0.304 RESID 59 (S): C 173.537 173.537 174.526 -0.989 RESID 59 (S): CA 59.600 59.600 57.422 2.178 RESID 59 (S): CB 63.367 63.367 63.135 0.232 RESID 59 (S): H 9.013 9.013 8.536 0.477 RESID 60 (V): N 119.354 119.354 119.690 -0.336 RESID 60 (V): HA 5.060 5.060 5.016 0.044 RESID 60 (V): C 174.926 174.926 174.580 0.346 RESID 60 (V): CA 59.326 59.326 59.418 -0.092 RESID 60 (V): CB 36.378 36.378 33.851 2.527 RESID 60 (V): H 8.836 8.836 8.929 -0.093 RESID 61 (V): N 124.480 124.480 125.822 -1.342 RESID 61 (V): HA 4.165 4.165 4.149 0.016 RESID 61 (V): C 173.218 173.218 174.284 -1.066 RESID 61 (V): CA 61.929 61.929 60.734 1.195 RESID 61 (V): CB 32.474 32.474 30.998 1.476 RESID 61 (V): H 8.507 8.507 9.126 -0.619 RESID 62 (L): N 129.499 129.499 130.306 -0.807 RESID 62 (L): HA 5.472 5.472 4.646 0.826 RESID 62 (L): C 175.095 175.095 174.511 0.584 RESID 62 (L): CA 52.750 52.750 53.080 -0.330 RESID 62 (L): CB 44.872 44.872 42.507 2.365 RESID 62 (L): H 9.202 9.202 8.227 0.975 RESID 63 (A): N 126.661 126.661 130.639 -3.978 RESID 63 (A): HA 5.872 5.872 5.504 0.368 RESID 63 (A): C 175.583 175.583 175.727 -0.144 RESID 63 (A): CA 50.284 50.284 50.243 0.041 RESID 63 (A): CB 25.556 25.556 21.790 3.766 RESID 63 (A): H 9.567 9.567 9.088 0.480 RESID 64 (K): N 117.967 117.967 124.792 -6.825 RESID 64 (K): HA 5.000 5.000 4.941 0.059 RESID 64 (K): C 174.057 174.057 173.748 0.309 RESID 64 (K): CA 53.298 53.298 52.503 0.795 RESID 64 (K): CB 34.734 34.734 32.085 2.649 RESID 64 (K): H 8.422 8.422 8.625 -0.203 RESID 65 (P): HA 4.534 4.534 4.502 0.032 RESID 65 (P): C 174.946 174.946 176.941 -1.995 RESID 65 (P): CA 62.682 62.682 62.321 0.361 RESID 65 (P): CB 32.748 32.748 32.294 0.454 RESID 66 (R): N 121.057 121.057 118.832 2.225 RESID 66 (R): HA 4.517 4.517 4.357 0.160 RESID 66 (R): C 175.264 175.264 175.756 -0.492 RESID 66 (R): CA 54.942 54.942 55.910 -0.968 RESID 66 (R): CB 31.241 31.241 30.316 0.925 RESID 66 (R): H 9.377 9.377 8.599 0.778 RESID 67 (C): N 115.093 115.093 118.666 -3.573 RESID 67 (C): HA 4.706 4.706 4.605 0.101 RESID 67 (C): C 172.092 172.092 174.867 -2.775 RESID 67 (C): CA 54.325 54.325 57.616 -3.291 RESID 67 (C): CB 30.899 30.899 30.066 0.833 RESID 67 (C): H 7.303 7.303 7.648 -0.345 RESID 68 (Y): N 115.888 115.888 120.770 -4.882 RESID 68 (Y): HA 4.420 4.420 4.806 -0.386 RESID 68 (Y): C 178.080 178.080 177.425 0.655 RESID 68 (Y): CA 59.874 59.874 56.800 3.074 RESID 68 (Y): CB 38.365 38.365 38.666 -0.301 RESID 68 (Y): H 8.201 8.201 8.606 -0.405 RESID 69 (M): N 119.802 119.802 118.686 1.116 RESID 69 (M): HA 4.137 4.137 3.881 0.256 RESID 69 (M): C 175.076 175.076 177.235 -2.159 RESID 69 (M): CA 58.641 58.641 59.406 -0.765 RESID 69 (M): CB 33.090 33.090 31.616 1.474 RESID 69 (M): H 8.367 8.367 8.073 0.294 RESID 70 (N): HA 4.295 4.295 4.471 -0.176 RESID 70 (N): C 175.274 175.274 176.710 -1.436 RESID 70 (N): CA 55.284 55.284 55.488 -0.204 RESID 70 (N): CB 37.474 37.474 37.877 -0.403 RESID 71 (E): N 117.111 117.111 118.470 -1.359 RESID 71 (E): HA 4.754 4.754 4.115 0.639 RESID 71 (E): C 176.823 176.823 178.151 -1.328 RESID 71 (E): CA 55.421 55.421 57.803 -2.382 RESID 71 (E): CB 31.036 31.036 29.454 1.582 RESID 71 (E): H 8.007 8.007 7.030 0.977 RESID 72 (S): N 115.827 115.827 114.939 0.888 RESID 72 (S): HA 4.726 4.726 4.224 0.502 RESID 72 (S): C 177.029 177.029 177.174 -0.145 RESID 72 (S): CA 63.778 63.778 60.963 2.815 RESID 72 (S): CB 63.890 63.890 63.000 0.890 RESID 72 (S): H 7.703 7.703 8.370 -0.667 RESID 73 (G): N 109.887 109.887 108.414 1.473 RESID 73 (G): C 173.988 173.988 176.321 -2.333 RESID 73 (G): CA 48.434 48.434 46.502 1.932 RESID 73 (G): H 9.527 9.527 7.809 1.718 RESID 74 (R): N 119.068 119.068 119.863 -0.795 RESID 74 (R): HA 4.179 4.179 4.142 0.037 RESID 74 (R): C 176.973 176.973 178.597 -1.624 RESID 74 (R): CA 58.024 58.024 58.266 -0.242 RESID 74 (R): CB 29.666 29.666 29.879 -0.213 RESID 74 (R): H 8.207 8.207 7.511 0.697 RESID 75 (Q): N 113.474 113.474 117.911 -4.437 RESID 75 (Q): HA 4.623 4.623 4.317 0.306 RESID 75 (Q): C 175.840 175.840 177.480 -1.640 RESID 75 (Q): CA 57.613 57.613 56.547 1.066 RESID 75 (Q): CB 29.597 29.597 28.192 1.405 RESID 75 (Q): H 7.260 7.260 7.738 -0.478 RESID 76 (V): HA 3.430 3.430 3.680 -0.250 RESID 76 (V): C 176.463 176.463 177.352 -0.889 RESID 76 (V): CA 66.998 66.998 66.317 0.681 RESID 76 (V): CB 32.474 32.474 31.431 1.043 RESID 77 (G): N 104.918 104.918 107.667 -2.749 RESID 77 (G): C 175.472 175.472 173.540 1.932 RESID 77 (G): CA 48.229 48.229 48.122 0.107 RESID 77 (G): H 8.541 8.541 7.846 0.695 RESID 78 (P): HA 4.217 4.217 3.979 0.238 RESID 78 (P): C 179.208 179.208 177.707 1.501 RESID 78 (P): CA 65.148 65.148 65.072 0.076 RESID 78 (P): CB 32.268 32.268 31.146 1.122 RESID 79 (L): N 119.649 119.649 118.924 0.725 RESID 79 (L): HA 3.954 3.954 4.284 -0.330 RESID 79 (L): C 177.367 177.367 178.594 -1.227 RESID 79 (L): CA 58.504 58.504 56.986 1.518 RESID 79 (L): CB 42.886 42.886 41.212 1.674 RESID 79 (L): H 7.466 7.466 7.478 -0.012 RESID 80 (A): N 120.470 120.470 120.864 -0.394 RESID 80 (A): HA 3.888 3.888 4.010 -0.122 RESID 80 (A): C 179.939 179.939 179.208 0.731 RESID 80 (A): CA 55.490 55.490 55.455 0.035 RESID 80 (A): CB 17.610 17.610 18.477 -0.867 RESID 80 (A): H 8.279 8.279 8.538 -0.259 RESID 81 (K): N 116.408 116.408 115.636 0.772 RESID 81 (K): HA 4.094 4.094 4.094 -0.000 RESID 81 (K): C 179.920 179.920 178.380 1.540 RESID 81 (K): CA 58.915 58.915 58.402 0.513 RESID 81 (K): CB 32.337 32.337 31.867 0.470 RESID 81 (K): H 7.798 7.798 7.393 0.405 RESID 82 (F): N 121.199 121.199 118.286 2.913 RESID 82 (F): HA 4.035 4.035 4.257 -0.222 RESID 82 (F): C 177.254 177.254 176.772 0.482 RESID 82 (F): CA 61.449 61.449 59.877 1.571 RESID 82 (F): CB 38.913 38.913 38.564 0.349 RESID 82 (F): H 8.489 8.489 7.486 1.003 RESID 83 (Y): N 114.176 114.176 114.963 -0.787 RESID 83 (Y): HA 4.404 4.404 4.714 -0.310 RESID 83 (Y): C 173.368 173.368 175.521 -2.153 RESID 83 (Y): CA 59.600 59.600 57.493 2.107 RESID 83 (Y): CB 39.050 39.050 38.672 0.378 RESID 83 (Y): H 7.634 7.634 7.363 0.271 RESID 84 (S): N 114.910 114.910 113.763 1.147 RESID 84 (S): HA 4.020 4.020 4.224 -0.204 RESID 84 (S): C 173.518 173.518 174.265 -0.747 RESID 84 (S): CA 58.367 58.367 59.389 -1.022 RESID 84 (S): CB 61.244 61.244 62.116 -0.872 RESID 84 (S): H 7.674 7.674 7.790 -0.116 RESID 85 (V): N 120.291 120.291 118.742 1.549 RESID 85 (V): HA 3.957 3.957 4.463 -0.506 RESID 85 (V): C 174.171 174.171 173.693 0.478 RESID 85 (V): CA 59.326 59.326 58.841 0.485 RESID 85 (V): CB 33.296 33.296 31.769 1.527 RESID 85 (V): H 8.456 8.456 7.641 0.815 RESID 89 (Q): HA 4.356 4.356 4.452 -0.096 RESID 89 (Q): C 179.299 179.299 176.131 3.168 RESID 89 (Q): CA 55.832 55.832 54.631 1.201 RESID 89 (Q): CB 29.255 29.255 29.069 0.186 RESID 90 (I): N 119.343 119.343 121.880 -2.537 RESID 90 (I): HA 4.062 4.062 4.123 -0.061 RESID 90 (I): C 175.020 175.020 175.975 -0.955 RESID 90 (I): CA 60.627 60.627 61.146 -0.519 RESID 90 (I): CB 38.365 38.365 39.683 -1.318 RESID 90 (I): H 7.728 7.728 7.669 0.059 RESID 91 (V): N 127.979 127.979 122.116 5.863 RESID 91 (V): HA 4.454 4.454 4.636 -0.182 RESID 91 (V): C 174.119 174.119 173.997 0.122 RESID 91 (V): CA 60.490 60.490 59.800 0.690 RESID 91 (V): CB 34.597 34.597 34.063 0.534 RESID 91 (V): H 9.358 9.358 9.186 0.172 RESID 92 (V): N 127.153 127.153 126.007 1.146 RESID 92 (V): HA 4.155 4.155 4.626 -0.471 RESID 92 (V): C 174.326 174.326 174.953 -0.627 RESID 92 (V): CA 61.107 61.107 60.661 0.446 RESID 92 (V): CB 33.570 33.570 33.207 0.363 RESID 92 (V): H 9.268 9.268 8.709 0.559 RESID 93 (I): N 128.894 128.894 128.210 0.684 RESID 93 (I): HA 5.000 5.000 4.750 0.250 RESID 93 (I): C 174.945 174.945 174.124 0.821 RESID 93 (I): CA 60.970 60.970 60.270 0.700 RESID 93 (I): CB 39.461 39.461 38.858 0.603 RESID 93 (I): H 9.198 9.198 8.414 0.784 RESID 94 (H): N 121.624 121.624 127.602 -5.978 RESID 94 (H): HA 5.424 5.424 4.983 0.441 RESID 94 (H): C 171.510 171.510 173.178 -1.668 RESID 94 (H): CA 54.188 54.188 54.737 -0.549 RESID 94 (H): CB 32.748 32.748 34.365 -1.617 RESID 94 (H): H 8.762 8.762 9.377 -0.615 RESID 95 (D): N 115.353 115.353 119.191 -3.838 RESID 95 (D): HA 5.104 5.104 4.864 0.240 RESID 95 (D): C 177.555 177.555 175.217 2.338 RESID 95 (D): CA 52.818 52.818 53.574 -0.756 RESID 95 (D): CB 42.064 42.064 42.047 0.017 RESID 95 (D): H 10.045 10.045 8.778 1.267 RESID 96 (E): N 125.562 125.562 121.058 4.504 RESID 96 (E): HA 5.234 5.234 4.805 0.429 RESID 96 (E): C 175.245 175.245 176.313 -1.068 RESID 96 (E): CA 54.599 54.599 54.796 -0.197 RESID 96 (E): CB 34.255 34.255 30.870 3.385 RESID 96 (E): H 9.100 9.100 8.683 0.417 RESID 97 (L): N 130.882 130.882 122.907 7.975 RESID 97 (L): HA 4.508 4.508 4.928 -0.420 RESID 97 (L): C 177.911 177.911 177.293 0.618 RESID 97 (L): CA 56.928 56.928 56.224 0.704 RESID 97 (L): CB 43.639 43.639 42.101 1.538 RESID 97 (L): H 8.774 8.774 8.529 0.245 RESID 98 (D): N 114.282 114.282 119.416 -5.134 RESID 98 (D): HA 4.465 4.465 4.520 -0.055 RESID 98 (D): C 175.339 175.339 176.234 -0.895 RESID 98 (D): CA 55.969 55.969 56.703 -0.733 RESID 98 (D): CB 40.625 40.625 40.905 -0.280 RESID 98 (D): H 8.729 8.729 8.475 0.254 RESID 99 (I): N 116.163 116.163 118.815 -2.652 RESID 99 (I): HA 3.886 3.886 4.349 -0.463 RESID 99 (I): C 174.044 174.044 174.374 -0.330 RESID 99 (I): CA 59.394 59.394 58.455 0.939 RESID 99 (I): CB 40.968 40.968 40.952 0.016 RESID 99 (I): H 7.149 7.149 7.342 -0.193 RESID 100 (D): N 122.370 122.370 122.746 -0.376 RESID 100 (D): HA 4.301 4.301 4.593 -0.292 RESID 100 (D): C 175.321 175.321 175.396 -0.075 RESID 100 (D): CA 55.216 55.216 53.598 1.618 RESID 100 (D): CB 41.584 41.584 41.728 -0.144 RESID 100 (D): H 8.109 8.109 8.529 -0.420 RESID 101 (F): N 119.674 119.674 121.868 -2.194 RESID 101 (F): HA 4.033 4.033 4.744 -0.711 RESID 101 (F): C 176.654 176.654 176.393 0.261 RESID 101 (F): CA 59.463 59.463 58.825 0.638 RESID 101 (F): CB 39.324 39.324 39.364 -0.039 RESID 101 (F): H 8.598 8.598 8.568 0.030 RESID 102 (G): N 116.800 116.800 114.292 2.508 RESID 102 (G): C 172.749 172.749 172.824 -0.075 RESID 102 (G): CA 45.215 45.215 44.992 0.223 RESID 102 (G): H 8.550 8.550 8.407 0.143 RESID 103 (R): N 118.304 118.304 118.599 -0.295 RESID 103 (R): HA 4.538 4.538 4.764 -0.226 RESID 103 (R): C 175.114 175.114 173.757 1.357 RESID 103 (R): CA 54.736 54.736 54.963 -0.227 RESID 103 (R): CB 31.310 31.310 32.024 -0.714 RESID 103 (R): H 7.730 7.730 7.656 0.074 RESID 104 (I): N 122.440 122.440 116.787 5.653 RESID 104 (I): HA 4.971 4.971 4.663 0.308 RESID 104 (I): C 175.884 175.884 174.504 1.380 RESID 104 (I): CA 59.805 59.805 59.757 0.048 RESID 104 (I): CB 40.968 40.968 41.305 -0.337 RESID 104 (I): H 8.687 8.687 8.409 0.278 RESID 105 (R): N 124.391 124.391 119.079 5.312 RESID 105 (R): HA 4.902 4.902 4.852 0.050 RESID 105 (R): C 174.157 174.157 173.945 0.212 RESID 105 (R): CA 51.914 51.914 54.760 -2.846 RESID 105 (R): CB 34.597 34.597 33.745 0.852 RESID 105 (R): H 9.025 9.025 8.037 0.988 RESID 106 (L): N 123.612 123.612 123.146 0.466 RESID 106 (L): HA 5.531 5.531 4.686 0.845 RESID 106 (L): C 178.303 178.303 175.907 2.396 RESID 106 (L): CA 53.161 53.161 54.304 -1.143 RESID 106 (L): CB 45.420 45.420 44.149 1.271 RESID 106 (L): H 11.263 11.263 8.578 2.685 RESID 107 (K): HA 4.076 4.076 4.699 -0.623 RESID 107 (K): C 175.241 175.241 174.886 0.355 RESID 107 (K): CA 56.419 56.419 55.594 0.825 RESID 107 (K): CB 38.913 38.913 35.785 3.128 RESID 108 (L): N 125.733 125.733 127.853 -2.120 RESID 108 (L): HA 4.663 4.663 4.418 0.245 RESID 108 (L): C 176.152 176.152 176.069 0.083 RESID 108 (L): CA 54.325 54.325 55.003 -0.678 RESID 108 (L): CB 42.374 42.374 40.927 1.447 RESID 108 (L): H 8.488 8.488 8.908 -0.420 RESID 109 (G): N 113.088 113.088 110.216 2.872 RESID 109 (G): C 171.829 171.829 172.360 -0.531 RESID 109 (G): CA 44.461 44.461 45.056 -0.596 RESID 109 (G): H 7.427 7.427 8.157 -0.730 RESID 110 (G): N 102.747 102.747 107.791 -5.044 RESID 110 (G): C 174.538 174.538 173.062 1.476 RESID 110 (G): CA 44.050 44.050 45.627 -1.577 RESID 110 (G): H 7.685 7.685 8.208 -0.523 RESID 111 (G): N 117.376 117.376 111.482 5.894 RESID 111 (G): C 172.020 172.020 172.913 -0.893 RESID 111 (G): CA 43.845 43.845 45.847 -2.002 RESID 111 (G): H 8.252 8.252 8.408 -0.156 RESID 112 (E): HA 4.194 4.194 4.452 -0.258 RESID 112 (E): C 177.997 177.997 176.667 1.330 RESID 112 (E): CA 57.202 57.202 55.502 1.700 RESID 112 (E): CB 29.489 29.489 31.529 -2.039 RESID 113 (G): N 110.029 110.029 114.292 -4.263 RESID 113 (G): C 175.583 175.583 174.888 0.695 RESID 113 (G): CA 46.996 46.996 45.945 1.051 RESID 113 (G): H 8.638 8.638 8.581 0.057 RESID 114 (G): N 107.830 107.830 112.088 -4.258 RESID 114 (G): C 173.838 173.838 174.458 -0.620 RESID 114 (G): CA 45.352 45.352 44.221 1.131 RESID 114 (G): H 8.579 8.579 8.089 0.490 RESID 115 (H): N 122.890 122.890 125.125 -2.235 RESID 115 (H): HA 4.703 4.703 4.155 0.548 RESID 115 (H): C 176.520 176.520 176.493 0.027 RESID 115 (H): CA 57.956 57.956 61.019 -3.063 RESID 115 (H): CB 32.405 32.405 30.407 1.998 RESID 115 (H): H 7.830 7.830 8.058 -0.228 RESID 116 (N): HA 4.296 4.296 4.559 -0.263 RESID 116 (N): C 178.246 178.246 177.384 0.862 RESID 116 (N): CA 56.380 56.380 55.560 0.820 RESID 116 (N): CB 36.721 36.721 37.425 -0.704 RESID 117 (G): N 113.570 113.570 109.231 4.339 RESID 117 (G): C 175.114 175.114 176.123 -1.009 RESID 117 (G): CA 47.407 47.407 46.721 0.686 RESID 117 (G): H 9.245 9.245 8.468 0.777 RESID 118 (L): N 123.746 123.746 119.544 4.202 RESID 118 (L): HA 3.836 3.836 4.113 -0.277 RESID 118 (L): C 179.150 179.150 178.623 0.527 RESID 118 (L): CA 58.093 58.093 56.431 1.662 RESID 118 (L): CB 42.338 42.338 41.823 0.515 RESID 118 (L): H 8.133 8.133 8.055 0.078 RESID 119 (R): N 117.495 117.495 119.168 -1.673 RESID 119 (R): HA 4.061 4.061 4.064 -0.003 RESID 119 (R): C 178.400 178.400 178.687 -0.287 RESID 119 (R): CA 59.737 59.737 58.071 1.666 RESID 119 (R): CB 30.488 30.488 29.566 0.922 RESID 119 (R): H 8.234 8.234 7.439 0.795 RESID 120 (S): N 112.769 112.769 116.345 -3.576 RESID 120 (S): HA 4.218 4.218 4.156 0.062 RESID 120 (S): C 178.568 178.568 176.643 1.925 RESID 120 (S): CA 60.901 60.901 61.773 -0.872 RESID 120 (S): CB 63.367 63.367 62.870 0.497 RESID 120 (S): H 7.283 7.283 8.695 -1.412 RESID 121 (V): N 120.291 120.291 121.361 -1.070 RESID 121 (V): HA 3.259 3.259 3.816 -0.557 RESID 121 (V): C 176.485 176.485 177.759 -1.274 RESID 121 (V): CA 68.094 68.094 65.143 2.951 RESID 121 (V): CB 31.584 31.584 31.070 0.514 RESID 121 (V): H 8.263 8.263 7.385 0.878 RESID 122 (A): N 120.702 120.702 122.580 -1.878 RESID 122 (A): HA 4.485 4.485 4.285 0.200 RESID 122 (A): C 181.178 181.178 179.897 1.281 RESID 122 (A): CA 55.284 55.284 54.638 0.646 RESID 122 (A): CB 18.569 18.569 18.331 0.238 RESID 122 (A): H 8.708 8.708 7.454 1.254 RESID 123 (S): N 113.198 113.198 114.453 -1.255 RESID 123 (S): HA 4.049 4.049 4.102 -0.053 RESID 123 (S): C 176.672 176.672 176.494 0.178 RESID 123 (S): CA 61.312 61.312 61.377 -0.065 RESID 123 (S): CB 62.888 62.888 63.074 -0.186 RESID 123 (S): H 8.137 8.137 8.420 -0.283 RESID 124 (A): N 122.798 122.798 122.865 -0.067 RESID 124 (A): HA 4.136 4.136 4.104 0.032 RESID 124 (A): C 180.052 180.052 179.510 0.542 RESID 124 (A): CA 54.668 54.668 54.454 0.214 RESID 124 (A): CB 19.870 19.870 18.758 1.112 RESID 124 (A): H 7.692 7.692 7.575 0.117 RESID 125 (L): N 114.359 114.359 115.147 -0.788 RESID 125 (L): HA 4.191 4.191 4.266 -0.075 RESID 125 (L): C 178.024 178.024 177.698 0.326 RESID 125 (L): CA 55.490 55.490 55.386 0.104 RESID 125 (L): CB 42.954 42.954 42.359 0.595 RESID 125 (L): H 8.219 8.219 7.647 0.572 RESID 126 (G): N 106.746 106.746 107.636 -0.890 RESID 126 (G): C 173.124 173.124 174.146 -1.022 RESID 126 (G): CA 45.557 45.557 45.508 0.049 RESID 126 (G): H 7.910 7.910 8.128 -0.218 RESID 127 (T): N 112.372 112.372 112.040 0.332 RESID 127 (T): HA 4.586 4.586 4.496 0.090 RESID 127 (T): C 170.252 170.252 173.472 -3.220 RESID 127 (T): CA 59.463 59.463 60.796 -1.333 RESID 127 (T): CB 67.751 67.751 70.255 -2.504 RESID 127 (T): H 7.611 7.611 7.312 0.299 RESID 128 (K): N 120.933 120.933 121.069 -0.136 RESID 128 (K): HA 4.314 4.314 3.902 0.412 RESID 128 (K): C 178.400 178.400 177.358 1.042 RESID 128 (K): CA 56.038 56.038 59.081 -3.043 RESID 128 (K): CB 32.748 32.748 32.334 0.414 RESID 128 (K): H 8.075 8.075 8.540 -0.465 RESID 129 (N): N 124.675 124.675 115.176 9.499 RESID 129 (N): HA 4.304 4.304 4.045 0.259 RESID 129 (N): C 171.284 171.284 173.880 -2.596 RESID 129 (N): CA 54.120 54.120 53.043 1.077 RESID 129 (N): CB 37.063 37.063 37.530 -0.467 RESID 129 (N): H 8.736 8.736 8.277 0.459 RESID 131 (H): HA 5.091 5.091 4.249 0.842 RESID 131 (H): C 175.397 175.397 173.824 1.573 RESID 131 (H): CA 60.148 60.148 56.483 3.665 RESID 131 (H): CB 30.967 30.967 28.779 2.188 RESID 132 (R): N 119.440 119.440 121.189 -1.749 RESID 132 (R): HA 5.949 5.949 4.663 1.286 RESID 132 (R): C 174.945 174.945 174.787 0.158 RESID 132 (R): CA 55.558 55.558 55.371 0.187 RESID 132 (R): CB 32.679 32.679 32.482 0.197 RESID 132 (R): H 9.525 9.525 8.071 1.454 RESID 133 (V): N 124.107 124.107 125.159 -1.052 RESID 133 (V): HA 4.107 4.107 4.401 -0.294 RESID 133 (V): C 172.805 172.805 174.630 -1.825 RESID 133 (V): CA 62.477 62.477 61.817 0.660 RESID 133 (V): CB 32.405 32.405 32.264 0.141 RESID 133 (V): H 8.669 8.669 9.097 -0.428 RESID 134 (R): N 123.782 123.782 127.473 -3.691 RESID 134 (R): HA 3.624 3.624 5.348 -1.724 RESID 134 (R): C 174.964 174.964 175.025 -0.061 RESID 134 (R): CA 53.914 53.914 54.439 -0.525 RESID 134 (R): CB 32.063 32.063 32.500 -0.437 RESID 134 (R): H 8.822 8.822 7.973 0.849 RESID 135 (I): N 122.618 122.618 124.945 -2.327 RESID 135 (I): HA 4.300 4.300 4.343 -0.043 RESID 135 (I): C 175.809 175.809 175.583 0.226 RESID 135 (I): CA 60.627 60.627 60.087 0.540 RESID 135 (I): CB 38.433 38.433 38.273 0.160 RESID 135 (I): H 8.532 8.532 8.684 -0.152 RESID 136 (G): N 116.268 116.268 116.240 0.028 RESID 136 (G): C 175.302 175.302 175.061 0.241 RESID 136 (G): CA 48.434 48.434 45.872 2.562 RESID 136 (G): H 9.240 9.240 8.835 0.405 RESID 137 (V): N 111.669 111.669 120.967 -9.298 RESID 137 (V): HA 5.195 5.195 4.194 1.001 RESID 137 (V): C 176.691 176.691 175.394 1.297 RESID 137 (V): CA 60.216 60.216 60.643 -0.427 RESID 137 (V): CB 33.844 33.844 32.568 1.276 RESID 137 (V): H 8.370 8.370 8.318 0.052 RESID 138 (G): N 111.577 111.577 108.662 2.915 RESID 138 (G): C 169.895 169.895 172.123 -2.228 RESID 138 (G): CA 45.489 45.489 44.962 0.527 RESID 138 (G): H 8.524 8.524 7.651 0.873 RESID 139 (R): N 112.983 112.983 121.688 -8.705 RESID 139 (R): HA 4.385 4.385 5.345 -0.960 RESID 139 (R): C 175.133 175.133 174.239 0.894 RESID 139 (R): CA 53.161 53.161 53.483 -0.322 RESID 139 (R): CB 29.666 29.666 30.390 -0.724 RESID 139 (R): H 7.603 7.603 8.463 -0.860 RESID 141 (P): HA 4.633 4.633 4.488 0.145 RESID 141 (P): C 176.503 176.503 176.457 0.046 RESID 141 (P): CA 62.956 62.956 62.704 0.252 RESID 141 (P): CB 32.953 32.953 32.627 0.326 RESID 142 (G): N 107.144 107.144 107.828 -0.684 RESID 142 (G): C 175.076 175.076 174.286 0.790 RESID 142 (G): CA 44.530 44.530 45.324 -0.794 RESID 142 (G): H 8.228 8.228 7.678 0.550 RESID 143 (R): HA 4.265 4.265 4.382 -0.117 RESID 143 (R): C 175.848 175.848 176.471 -0.623 RESID 143 (R): CA 55.421 55.421 56.809 -1.388 RESID 143 (R): CB 29.118 29.118 30.875 -1.757 RESID 144 (K): N 121.850 121.850 121.627 0.223 RESID 144 (K): HA 4.059 4.059 4.356 -0.297 RESID 144 (K): C 175.152 175.152 175.771 -0.619 RESID 144 (K): CA 56.312 56.312 55.528 0.784 RESID 144 (K): CB 32.611 32.611 32.743 -0.132 RESID 144 (K): H 7.542 7.542 7.885 -0.343 RESID 145 (D): N 126.413 126.413 123.569 2.844 RESID 145 (D): HA 4.703 4.703 4.795 -0.092 RESID 145 (D): C 176.208 176.208 175.866 0.342 RESID 145 (D): CA 52.339 52.339 52.486 -0.147 RESID 145 (D): CB 42.406 42.406 40.513 1.893 RESID 145 (D): H 8.507 8.507 8.408 0.099 RESID 146 (P): HA 4.673 4.673 4.507 0.166 RESID 146 (P): C 177.555 177.555 176.952 0.603 RESID 146 (P): CA 65.628 65.628 65.026 0.602 RESID 146 (P): CB 32.542 32.542 31.533 1.009 RESID 147 (A): N 119.068 119.068 118.773 0.295 RESID 147 (A): HA 3.996 3.996 3.890 0.106 RESID 147 (A): C 179.236 179.236 178.660 0.576 RESID 147 (A): CA 54.599 54.599 54.124 0.475 RESID 147 (A): CB 18.363 18.363 18.309 0.054 RESID 147 (A): H 8.161 8.161 7.650 0.511 RESID 148 (A): N 118.488 118.488 120.262 -1.774 RESID 148 (A): HA 4.167 4.167 4.218 -0.051 RESID 148 (A): C 180.397 180.397 179.386 1.011 RESID 148 (A): CA 54.188 54.188 53.941 0.247 RESID 148 (A): CB 18.774 18.774 18.711 0.063 RESID 148 (A): H 7.210 7.210 7.526 -0.316 RESID 149 (F): N 118.247 118.247 117.302 0.945 RESID 149 (F): HA 4.138 4.138 4.496 -0.358 RESID 149 (F): C 178.080 178.080 177.161 0.919 RESID 149 (F): CA 60.353 60.353 59.357 0.996 RESID 149 (F): CB 40.831 40.831 39.173 1.658 RESID 149 (F): H 8.099 8.099 7.290 0.809 RESID 150 (V): N 107.786 107.786 120.429 -12.643 RESID 150 (V): HA 3.837 3.837 3.891 -0.054 RESID 150 (V): C 174.757 174.757 176.077 -1.320 RESID 150 (V): CA 63.847 63.847 62.825 1.022 RESID 150 (V): CB 30.762 30.762 31.016 -0.254 RESID 150 (V): H 7.587 7.587 7.855 -0.268 RESID 151 (L): N 118.783 118.783 118.160 0.623 RESID 151 (L): HA 4.475 4.475 4.285 0.190 RESID 151 (L): C 174.926 174.926 176.214 -1.288 RESID 151 (L): CA 53.709 53.709 55.291 -1.582 RESID 151 (L): CB 41.036 41.036 41.060 -0.024 RESID 151 (L): H 6.914 6.914 7.712 -0.798 RESID 152 (E): N 118.356 118.356 113.845 4.511 RESID 152 (E): HA 4.325 4.325 4.489 -0.164 RESID 152 (E): C 175.752 175.752 175.184 0.568 RESID 152 (E): CA 54.599 54.599 54.961 -0.362 RESID 152 (E): CB 31.995 31.995 32.325 -0.330 RESID 152 (E): H 6.823 6.823 7.416 -0.593 RESID 153 (N): N 116.805 116.805 118.428 -1.623 RESID 153 (N): HA 4.603 4.603 4.424 0.179 RESID 153 (N): C 175.734 175.734 173.337 2.397 RESID 153 (N): CA 52.750 52.750 55.213 -2.463 RESID 153 (N): CB 38.844 38.844 38.688 0.156 RESID 153 (N): H 8.064 8.064 8.294 -0.230 RESID 154 (F): N 116.744 116.744 114.123 2.621 RESID 154 (F): HA 4.325 4.325 4.771 -0.446 RESID 154 (F): C 177.142 177.142 173.811 3.331 RESID 154 (F): CA 60.148 60.148 56.891 3.257 RESID 154 (F): CB 38.776 38.776 41.058 -2.282 RESID 154 (F): H 7.410 7.410 7.755 -0.345 RESID 155 (T): N 113.714 113.714 118.049 -4.335 RESID 155 (T): HA 4.691 4.691 4.682 0.009 RESID 155 (T): C 174.870 174.870 174.781 0.089 RESID 155 (T): CA 61.648 61.648 61.046 0.602 RESID 155 (T): CB 70.697 70.697 70.418 0.279 RESID 155 (T): H 9.356 9.356 9.133 0.223 RESID 156 (A): N 122.937 122.937 131.313 -8.376 RESID 156 (A): HA 4.339 4.339 4.153 0.186 RESID 156 (A): C 180.132 180.132 179.185 0.947 RESID 156 (A): CA 56.106 56.106 55.272 0.834 RESID 156 (A): CB 17.952 17.952 18.437 -0.485 RESID 156 (A): H 8.931 8.931 9.115 -0.184 RESID 157 (A): N 118.892 118.892 120.610 -1.718 RESID 157 (A): HA 4.167 4.167 4.164 0.003 RESID 157 (A): C 181.009 181.009 180.174 0.835 RESID 157 (A): CA 54.668 54.668 54.899 -0.231 RESID 157 (A): CB 18.500 18.500 18.395 0.105 RESID 157 (A): H 8.248 8.248 8.361 -0.113 RESID 158 (E): N 118.304 118.304 117.896 0.408 RESID 158 (E): HA 3.778 3.778 4.271 -0.493 RESID 158 (E): C 179.920 179.920 178.961 0.959 RESID 158 (E): CA 58.298 58.298 58.364 -0.066 RESID 158 (E): CB 30.762 30.762 28.863 1.899 RESID 158 (E): H 7.486 7.486 8.006 -0.520 RESID 159 (R): N 118.363 118.363 120.448 -2.085 RESID 159 (R): HA 3.703 3.703 4.220 -0.517 RESID 159 (R): C 177.793 177.793 178.157 -0.364 RESID 159 (R): CA 59.763 59.763 58.694 1.069 RESID 159 (R): CB 30.419 30.419 30.177 0.242 RESID 159 (R): H 9.117 9.117 8.570 0.547 RESID 160 (A): N 118.334 118.334 122.026 -3.692 RESID 160 (A): HA 4.182 4.182 4.203 -0.021 RESID 160 (A): C 178.512 178.512 179.219 -0.707 RESID 160 (A): CA 54.325 54.325 54.909 -0.584 RESID 160 (A): CB 18.774 18.774 18.491 0.283 RESID 160 (A): H 7.227 7.227 7.610 -0.383 RESID 161 (E): N 114.910 114.910 116.079 -1.169 RESID 161 (E): HA 4.543 4.543 4.268 0.275 RESID 161 (E): C 177.085 177.085 177.911 -0.826 RESID 161 (E): CA 56.243 56.243 56.588 -0.345 RESID 161 (E): CB 31.926 31.926 28.841 3.085 RESID 161 (E): H 7.705 7.705 7.840 -0.135 RESID 162 (V): N 120.126 120.126 121.500 -1.374 RESID 162 (V): HA 4.153 4.153 4.042 0.111 RESID 162 (V): C 173.208 173.208 175.327 -2.119 RESID 162 (V): CA 68.779 68.779 68.880 -0.101 RESID 162 (V): CB 30.214 30.214 29.273 0.941 RESID 162 (V): H 7.509 7.509 7.391 0.118 RESID 163 (P): HA 4.158 4.158 4.231 -0.073 RESID 163 (P): C 179.146 179.146 178.739 0.407 RESID 163 (P): CA 66.724 66.724 66.528 0.196 RESID 163 (P): CB 30.762 30.762 31.243 -0.481 RESID 164 (T): N 113.503 113.503 115.040 -1.537 RESID 164 (T): HA 4.295 4.295 4.059 0.236 RESID 164 (T): C 175.696 175.696 176.522 -0.826 RESID 164 (T): CA 66.244 66.244 66.663 -0.419 RESID 164 (T): CB 68.710 68.710 68.495 0.215 RESID 164 (T): H 7.260 7.260 7.788 -0.528 RESID 165 (I): N 124.266 124.266 122.981 1.285 RESID 165 (I): HA 3.725 3.725 3.856 -0.131 RESID 165 (I): C 177.949 177.949 177.398 0.551 RESID 165 (I): CA 65.148 65.148 63.194 1.954 RESID 165 (I): CB 38.433 38.433 37.906 0.527 RESID 165 (I): H 7.781 7.781 8.405 -0.624 RESID 166 (V): N 117.723 117.723 120.606 -2.883 RESID 166 (V): HA 3.511 3.511 3.484 0.027 RESID 166 (V): C 178.062 178.062 177.963 0.099 RESID 166 (V): CA 66.792 66.792 67.334 -0.542 RESID 166 (V): CB 31.378 31.378 31.420 -0.042 RESID 166 (V): H 8.605 8.605 7.932 0.673 RESID 167 (E): N 119.572 119.572 118.336 1.236 RESID 167 (E): HA 3.843 3.843 3.899 -0.056 RESID 167 (E): C 179.000 179.000 178.872 0.128 RESID 167 (E): CA 59.805 59.805 59.172 0.633 RESID 167 (E): CB 29.186 29.186 28.855 0.331 RESID 167 (E): H 7.408 7.408 7.552 -0.144 RESID 168 (Q): N 118.334 118.334 119.862 -1.528 RESID 168 (Q): HA 3.967 3.967 3.676 0.291 RESID 168 (Q): C 179.038 179.038 178.076 0.962 RESID 168 (Q): CA 59.463 59.463 58.598 0.865 RESID 168 (Q): CB 28.912 28.912 28.663 0.249 RESID 168 (Q): H 8.298 8.298 7.935 0.363 RESID 169 (A): N 123.008 123.008 120.977 2.031 RESID 169 (A): HA 4.062 4.062 4.058 0.004 RESID 169 (A): C 180.408 180.408 179.598 0.810 RESID 169 (A): CA 55.216 55.216 54.421 0.795 RESID 169 (A): CB 19.185 19.185 18.082 1.103 RESID 169 (A): H 9.106 9.106 8.122 0.984 RESID 170 (A): N 125.275 125.275 123.180 2.095 RESID 170 (A): HA 3.930 3.930 3.958 -0.028 RESID 170 (A): C 178.831 178.831 179.207 -0.376 RESID 170 (A): CA 55.969 55.969 54.995 0.974 RESID 170 (A): CB 17.130 17.130 18.156 -1.026 RESID 170 (A): H 8.364 8.364 7.821 0.543 RESID 171 (D): N 120.702 120.702 118.560 2.142 RESID 171 (D): HA 4.253 4.253 4.249 0.004 RESID 171 (D): C 179.507 179.507 178.356 1.151 RESID 171 (D): CA 57.887 57.887 57.795 0.092 RESID 171 (D): CB 39.735 39.735 40.535 -0.800 RESID 171 (D): H 8.656 8.656 7.538 1.118 RESID 172 (A): N 122.759 122.759 121.820 0.939 RESID 172 (A): HA 3.940 3.940 4.169 -0.229 RESID 172 (A): C 178.137 178.137 179.822 -1.685 RESID 172 (A): CA 55.010 55.010 55.214 -0.204 RESID 172 (A): CB 19.870 19.870 18.602 1.268 RESID 172 (A): H 9.380 9.380 7.446 1.934 RESID 173 (T): N 115.154 115.154 112.715 2.439 RESID 173 (T): HA 4.430 4.430 3.965 0.465 RESID 173 (T): C 175.940 175.940 176.681 -0.741 RESID 173 (T): CA 68.162 68.162 66.458 1.704 RESID 173 (T): CB 68.162 68.162 68.394 -0.232 RESID 173 (T): H 7.811 7.811 8.444 -0.633 RESID 174 (E): N 118.915 118.915 122.520 -3.605 RESID 174 (E): HA 3.644 3.644 4.063 -0.419 RESID 174 (E): C 178.475 178.475 178.793 -0.318 RESID 174 (E): CA 61.381 61.381 59.226 2.155 RESID 174 (E): CB 30.214 30.214 29.539 0.675 RESID 174 (E): H 7.832 7.832 7.897 -0.065 RESID 175 (L): N 119.457 119.457 120.899 -1.442 RESID 175 (L): HA 3.949 3.949 4.146 -0.197 RESID 175 (L): C 178.268 178.268 178.129 0.139 RESID 175 (L): CA 58.230 58.230 57.271 0.959 RESID 175 (L): CB 42.475 42.475 42.030 0.445 RESID 175 (L): H 8.144 8.144 7.488 0.656 RESID 176 (L): N 120.413 120.413 119.765 0.648 RESID 176 (L): HA 3.591 3.591 4.279 -0.688 RESID 176 (L): C 177.799 177.799 178.193 -0.394 RESID 176 (L): CA 58.093 58.093 57.245 0.848 RESID 176 (L): CB 41.721 41.721 42.241 -0.520 RESID 176 (L): H 7.970 7.970 7.824 0.146 RESID 177 (I): N 115.277 115.277 115.944 -0.667 RESID 177 (I): HA 3.927 3.927 3.910 0.017 RESID 177 (I): C 177.123 177.123 178.182 -1.059 RESID 177 (I): CA 65.148 65.148 62.551 2.597 RESID 177 (I): CB 38.433 38.433 37.200 1.233 RESID 177 (I): H 7.576 7.576 8.091 -0.515 RESID 178 (A): N 118.887 118.887 123.688 -4.801 RESID 178 (A): HA 5.021 5.021 4.075 0.946 RESID 178 (A): C 179.901 179.901 178.234 1.667 RESID 178 (A): CA 54.668 54.668 54.930 -0.262 RESID 178 (A): CB 20.624 20.624 18.857 1.767 RESID 178 (A): H 8.237 8.237 7.626 0.611 RESID 179 (Q): N 112.225 112.225 113.270 -1.045 RESID 179 (Q): HA 4.440 4.440 4.470 -0.030 RESID 179 (Q): C 177.254 177.254 175.812 1.442 RESID 179 (Q): CA 55.627 55.627 55.846 -0.220 RESID 179 (Q): CB 30.762 30.762 32.152 -1.390 RESID 179 (Q): H 8.646 8.646 7.663 0.983 RESID 180 (G): N 109.528 109.528 109.768 -0.240 RESID 180 (G): C 173.095 173.095 174.036 -0.941 RESID 180 (G): CA 43.845 43.845 44.727 -0.882 RESID 180 (G): H 7.811 7.811 7.902 -0.091 RESID 181 (L): HA 3.712 3.712 4.495 -0.783 RESID 181 (L): C 177.257 177.257 177.741 -0.484 RESID 181 (L): CA 59.463 59.463 55.999 3.464 RESID 181 (L): CB 42.612 42.612 41.904 0.708 RESID 182 (E): N 116.836 116.836 120.867 -4.031 RESID 182 (E): HA 4.227 4.227 4.145 0.082 RESID 182 (E): C 176.406 176.406 175.781 0.625 RESID 182 (E): CA 61.723 61.723 61.041 0.682 RESID 182 (E): CB 26.720 26.720 27.235 -0.515 RESID 182 (E): H 8.909 8.909 8.681 0.228 RESID 183 (P): HA 4.237 4.237 4.274 -0.037 RESID 183 (P): C 179.992 179.992 177.819 2.173 RESID 183 (P): CA 65.217 65.217 65.522 -0.305 RESID 183 (P): CB 31.173 31.173 31.122 0.051 RESID 184 (A): N 118.151 118.151 120.810 -2.659 RESID 184 (A): HA 3.835 3.835 4.094 -0.259 RESID 184 (A): C 179.526 179.526 180.071 -0.545 RESID 184 (A): CA 55.490 55.490 55.162 0.328 RESID 184 (A): CB 18.158 18.158 18.123 0.035 RESID 184 (A): H 7.350 7.350 7.933 -0.583 RESID 185 (Q): N 118.148 118.148 117.559 0.589 RESID 185 (Q): HA 3.006 3.006 4.003 -0.997 RESID 185 (Q): C 177.555 177.555 178.291 -0.736 RESID 185 (Q): CA 58.983 58.983 58.943 0.040 RESID 185 (Q): CB 28.775 28.775 28.556 0.219 RESID 185 (Q): H 8.848 8.848 7.983 0.865 RESID 186 (N): N 115.032 115.032 116.794 -1.762 RESID 186 (N): HA 4.161 4.161 4.682 -0.521 RESID 186 (N): C 177.160 177.160 177.733 -0.573 RESID 186 (N): CA 56.038 56.038 55.448 0.590 RESID 186 (N): CB 38.228 38.228 38.493 -0.265 RESID 186 (N): H 7.537 7.537 7.573 -0.036 RESID 187 (T): N 114.421 114.421 117.463 -3.042 RESID 187 (T): HA 3.864 3.864 4.176 -0.312 RESID 187 (T): C 174.739 174.739 177.038 -2.299 RESID 187 (T): CA 65.422 65.422 65.780 -0.358 RESID 187 (T): CB 69.532 69.532 69.198 0.334 RESID 187 (T): H 7.120 7.120 8.551 -1.431 RESID 188 (V): N 119.580 119.580 119.330 0.250 RESID 188 (V): HA 4.385 4.385 4.242 0.143 RESID 188 (V): C 178.043 178.043 175.961 2.082 RESID 188 (V): CA 64.326 64.326 64.214 0.112 RESID 188 (V): CB 31.858 31.858 31.946 -0.088 RESID 188 (V): H 8.333 8.333 7.962 0.371 RESID 189 (H): N 115.949 115.949 118.008 -2.059 RESID 189 (H): HA 4.670 4.670 4.556 0.114 RESID 189 (H): C 175.114 175.114 175.570 -0.456 RESID 189 (H): CA 56.312 56.312 57.330 -1.018 RESID 189 (H): CB 27.474 27.474 30.226 -2.752 RESID 189 (H): H 8.674 8.674 7.540 1.134 RESID 190 (A): N 120.346 120.346 121.042 -0.696 RESID 190 (A): HA 4.584 4.584 4.346 0.238 RESID 190 (A): C 177.906 177.906 177.064 0.842 RESID 190 (A): CA 51.791 51.791 52.069 -0.279 RESID 190 (A): CB 19.665 19.665 19.488 0.177 RESID 190 (A): H 6.983 6.983 7.989 -1.006 N HA C CA CB H RESID 3 (E): -7.167 -0.421 1.010 0.227 1.582 -0.675 RESID 4 (P): ----- -0.069 -1.901 -0.389 2.658 ----- RESID 5 (L): -1.524 -0.553 -0.146 0.922 0.982 -0.826 RESID 6 (L): 1.590 0.408 -2.121 -0.921 1.594 -0.037 RESID 7 (V): 1.400 -0.063 -0.676 -0.429 -0.438 0.321 RESID 8 (V): -1.454 0.480 -0.340 -0.617 2.664 1.243 RESID 9 (G): -1.348 ----- -0.536 1.206 ----- 0.407 RESID 10 (L): 4.519 0.469 1.570 1.839 -1.221 -0.779 RESID 11 (G): 2.311 ----- -1.564 -0.573 ----- -0.433 RESID 12 (N): -1.399 -0.444 0.879 -0.962 0.205 0.418 RESID 13 (P): ----- -0.233 1.380 -0.679 -0.624 ----- RESID 14 (G): -0.150 ----- 1.942 2.027 ----- 0.646 RESID 16 (T): ----- 0.040 -0.419 0.391 0.015 ----- RESID 17 (Y): -3.858 0.261 -0.106 -1.987 2.268 -0.994 RESID 18 (A): 1.540 0.086 0.156 1.629 1.390 -0.629 RESID 19 (K): -2.913 -0.001 0.197 -0.258 0.006 0.930 RESID 20 (T): -0.981 -0.611 0.393 1.014 1.655 -0.193 RESID 21 (R): -2.421 -0.761 1.085 4.417 -0.150 -1.866 RESID 22 (H): -2.006 -0.849 -1.053 -1.602 -0.885 -0.370 RESID 23 (N): -1.233 0.103 0.818 0.557 1.298 -0.284 RESID 24 (L): 4.575 0.284 0.325 1.426 3.087 0.422 RESID 25 (G): -4.184 ----- 0.494 1.476 ----- 1.470 RESID 26 (F): 1.882 -0.150 -0.636 -0.835 -0.916 -0.424 RESID 27 (M): -0.804 0.013 1.267 1.947 1.591 0.315 RESID 28 (V): -0.600 -0.052 -0.306 -0.290 1.516 -0.104 RESID 29 (A): 1.699 0.020 -0.806 0.725 -0.862 0.431 RESID 30 (D): -0.158 0.158 1.845 1.341 -1.745 0.803 RESID 31 (V): 6.492 -0.205 2.634 1.888 -0.084 -0.297 RESID 32 (L): 4.310 -0.452 -0.617 1.049 1.926 1.029 RESID 33 (A): 0.565 -0.612 0.447 1.203 0.711 0.992 RESID 34 (G): -0.016 ----- 0.016 0.426 ----- 0.046 RESID 35 (R): 1.224 -0.054 1.301 1.959 -0.108 0.094 RESID 36 (I): 2.955 -0.395 0.532 3.204 0.462 0.468 RESID 37 (G): -1.077 ----- 0.546 0.283 ----- 0.523 RESID 38 (S): -3.125 -0.079 -1.033 -0.566 1.307 -0.929 RESID 39 (A): -3.108 -0.216 2.349 -1.609 0.154 -0.265 RESID 40 (F): -5.742 -1.204 1.837 2.950 -0.779 -0.343 RESID 41 (K): 1.812 0.227 1.134 -0.001 1.451 0.739 RESID 42 (V): 2.161 -0.249 0.381 1.998 0.377 0.220 RESID 43 (H): 2.981 -0.126 1.225 1.655 2.815 1.004 RESID 45 (K): ----- -0.357 0.599 1.774 -1.557 ----- RESID 46 (S): -2.192 -0.220 -0.177 -0.267 0.164 -0.898 RESID 47 (G): 5.103 ----- 0.362 0.505 ----- 0.221 RESID 48 (A): -3.586 -0.043 -0.833 -0.401 1.236 -0.148 RESID 49 (E): -8.491 0.170 1.140 0.122 -0.038 0.241 RESID 50 (V): -2.890 0.206 2.707 0.822 2.609 1.008 RESID 51 (V): 4.173 -0.387 -0.502 1.405 1.198 0.688 RESID 52 (T): -9.584 0.139 -0.335 -2.892 1.159 0.011 RESID 53 (G): -4.273 ----- -1.033 0.578 ----- -0.285 RESID 54 (R): 1.082 0.077 -0.067 -0.303 -0.459 0.055 RESID 55 (L): -1.623 -0.167 -2.346 -0.662 3.519 0.421 RESID 56 (A): -0.991 -0.028 0.665 -0.709 -0.141 0.212 RESID 57 (G): -0.441 ----- 0.653 0.277 ----- 0.039 RESID 58 (T): 1.862 0.090 -1.238 0.459 2.099 0.478 RESID 59 (S): 1.344 -0.304 -0.989 2.178 0.232 0.477 RESID 60 (V): -0.336 0.044 0.346 -0.092 2.527 -0.093 RESID 61 (V): -1.342 0.016 -1.066 1.195 1.476 -0.619 RESID 62 (L): -0.807 0.826 0.584 -0.330 2.365 0.975 RESID 63 (A): -3.978 0.368 -0.144 0.041 3.766 0.480 RESID 64 (K): -6.825 0.059 0.309 0.795 2.649 -0.203 RESID 65 (P): ----- 0.032 -1.995 0.361 0.454 ----- RESID 66 (R): 2.225 0.160 -0.492 -0.968 0.925 0.778 RESID 67 (C): -3.573 0.101 -2.775 -3.291 0.833 -0.345 RESID 68 (Y): -4.882 -0.386 0.655 3.074 -0.301 -0.405 RESID 69 (M): 1.116 0.256 -2.159 -0.765 1.474 0.294 RESID 70 (N): ----- -0.176 -1.436 -0.204 -0.403 ----- RESID 71 (E): -1.359 0.639 -1.328 -2.382 1.582 0.977 RESID 72 (S): 0.888 0.502 -0.145 2.815 0.890 -0.667 RESID 73 (G): 1.473 ----- -2.333 1.932 ----- 1.718 RESID 74 (R): -0.795 0.037 -1.624 -0.242 -0.213 0.697 RESID 75 (Q): -4.437 0.306 -1.640 1.066 1.405 -0.478 RESID 76 (V): ----- -0.250 -0.889 0.681 1.043 ----- RESID 77 (G): -2.749 ----- 1.932 0.107 ----- 0.695 RESID 78 (P): ----- 0.238 1.501 0.076 1.122 ----- RESID 79 (L): 0.725 -0.330 -1.227 1.518 1.674 -0.012 RESID 80 (A): -0.394 -0.122 0.731 0.035 -0.867 -0.259 RESID 81 (K): 0.772 -0.000 1.540 0.513 0.470 0.405 RESID 82 (F): 2.913 -0.222 0.482 1.571 0.349 1.003 RESID 83 (Y): -0.787 -0.310 -2.153 2.107 0.378 0.271 RESID 84 (S): 1.147 -0.204 -0.747 -1.022 -0.872 -0.116 RESID 85 (V): 1.549 -0.506 0.478 0.485 1.527 0.815 RESID 89 (Q): ----- -0.096 3.168 1.201 0.186 ----- RESID 90 (I): -2.537 -0.061 -0.955 -0.519 -1.318 0.059 RESID 91 (V): 5.863 -0.182 0.122 0.690 0.534 0.172 RESID 92 (V): 1.146 -0.471 -0.627 0.446 0.363 0.559 RESID 93 (I): 0.684 0.250 0.821 0.700 0.603 0.784 RESID 94 (H): -5.978 0.441 -1.668 -0.549 -1.617 -0.615 RESID 95 (D): -3.838 0.240 2.338 -0.756 0.017 1.267 RESID 96 (E): 4.504 0.429 -1.068 -0.197 3.385 0.417 RESID 97 (L): 7.975 -0.420 0.618 0.704 1.538 0.245 RESID 98 (D): -5.134 -0.055 -0.895 -0.733 -0.280 0.254 RESID 99 (I): -2.652 -0.463 -0.330 0.939 0.016 -0.193 RESID 100 (D): -0.376 -0.292 -0.075 1.618 -0.144 -0.420 RESID 101 (F): -2.194 -0.711 0.261 0.638 -0.039 0.030 RESID 102 (G): 2.508 ----- -0.075 0.223 ----- 0.143 RESID 103 (R): -0.295 -0.226 1.357 -0.227 -0.714 0.074 RESID 104 (I): 5.653 0.308 1.380 0.048 -0.337 0.278 RESID 105 (R): 5.312 0.050 0.212 -2.846 0.852 0.988 RESID 106 (L): 0.466 0.845 2.396 -1.143 1.271 2.685 RESID 107 (K): ----- -0.623 0.355 0.825 3.128 ----- RESID 108 (L): -2.120 0.245 0.083 -0.678 1.447 -0.420 RESID 109 (G): 2.872 ----- -0.531 -0.596 ----- -0.730 RESID 110 (G): -5.044 ----- 1.476 -1.577 ----- -0.523 RESID 111 (G): 5.894 ----- -0.893 -2.002 ----- -0.156 RESID 112 (E): ----- -0.258 1.330 1.700 -2.039 ----- RESID 113 (G): -4.263 ----- 0.695 1.051 ----- 0.057 RESID 114 (G): -4.258 ----- -0.620 1.131 ----- 0.490 RESID 115 (H): -2.235 0.548 0.027 -3.063 1.998 -0.228 RESID 116 (N): ----- -0.263 0.862 0.820 -0.704 ----- RESID 117 (G): 4.339 ----- -1.009 0.686 ----- 0.777 RESID 118 (L): 4.202 -0.277 0.527 1.662 0.515 0.078 RESID 119 (R): -1.673 -0.003 -0.287 1.666 0.922 0.795 RESID 120 (S): -3.576 0.062 1.925 -0.872 0.497 -1.412 RESID 121 (V): -1.070 -0.557 -1.274 2.951 0.514 0.878 RESID 122 (A): -1.878 0.200 1.281 0.646 0.238 1.254 RESID 123 (S): -1.255 -0.053 0.178 -0.065 -0.186 -0.283 RESID 124 (A): -0.067 0.032 0.542 0.214 1.112 0.117 RESID 125 (L): -0.788 -0.075 0.326 0.104 0.595 0.572 RESID 126 (G): -0.890 ----- -1.022 0.049 ----- -0.218 RESID 127 (T): 0.332 0.090 -3.220 -1.333 -2.504 0.299 RESID 128 (K): -0.136 0.412 1.042 -3.043 0.414 -0.465 RESID 129 (N): 9.499 0.259 -2.596 1.077 -0.467 0.459 RESID 131 (H): ----- 0.842 1.573 3.665 2.188 ----- RESID 132 (R): -1.749 1.286 0.158 0.187 0.197 1.454 RESID 133 (V): -1.052 -0.294 -1.825 0.660 0.141 -0.428 RESID 134 (R): -3.691 -1.724 -0.061 -0.525 -0.437 0.849 RESID 135 (I): -2.327 -0.043 0.226 0.540 0.160 -0.152 RESID 136 (G): 0.028 ----- 0.241 2.562 ----- 0.405 RESID 137 (V): -9.298 1.001 1.297 -0.427 1.276 0.052 RESID 138 (G): 2.915 ----- -2.228 0.527 ----- 0.873 RESID 139 (R): -8.705 -0.960 0.894 -0.322 -0.724 -0.860 RESID 141 (P): ----- 0.145 0.046 0.252 0.326 ----- RESID 142 (G): -0.684 ----- 0.790 -0.794 ----- 0.550 RESID 143 (R): ----- -0.117 -0.623 -1.388 -1.757 ----- RESID 144 (K): 0.223 -0.297 -0.619 0.784 -0.132 -0.343 RESID 145 (D): 2.844 -0.092 0.342 -0.147 1.893 0.099 RESID 146 (P): ----- 0.166 0.603 0.602 1.009 ----- RESID 147 (A): 0.295 0.106 0.576 0.475 0.054 0.511 RESID 148 (A): -1.774 -0.051 1.011 0.247 0.063 -0.316 RESID 149 (F): 0.945 -0.358 0.919 0.996 1.658 0.809 RESID 150 (V): -12.643 -0.054 -1.320 1.022 -0.254 -0.268 RESID 151 (L): 0.623 0.190 -1.288 -1.582 -0.024 -0.798 RESID 152 (E): 4.511 -0.164 0.568 -0.362 -0.330 -0.593 RESID 153 (N): -1.623 0.179 2.397 -2.463 0.156 -0.230 RESID 154 (F): 2.621 -0.446 3.331 3.257 -2.282 -0.345 RESID 155 (T): -4.335 0.009 0.089 0.602 0.279 0.223 RESID 156 (A): -8.376 0.186 0.947 0.834 -0.485 -0.184 RESID 157 (A): -1.718 0.003 0.835 -0.231 0.105 -0.113 RESID 158 (E): 0.408 -0.493 0.959 -0.066 1.899 -0.520 RESID 159 (R): -2.085 -0.517 -0.364 1.069 0.242 0.547 RESID 160 (A): -3.692 -0.021 -0.707 -0.584 0.283 -0.383 RESID 161 (E): -1.169 0.275 -0.826 -0.345 3.085 -0.135 RESID 162 (V): -1.374 0.111 -2.119 -0.101 0.941 0.118 RESID 163 (P): ----- -0.073 0.407 0.196 -0.481 ----- RESID 164 (T): -1.537 0.236 -0.826 -0.419 0.215 -0.528 RESID 165 (I): 1.285 -0.131 0.551 1.954 0.527 -0.624 RESID 166 (V): -2.883 0.027 0.099 -0.542 -0.042 0.673 RESID 167 (E): 1.236 -0.056 0.128 0.633 0.331 -0.144 RESID 168 (Q): -1.528 0.291 0.962 0.865 0.249 0.363 RESID 169 (A): 2.031 0.004 0.810 0.795 1.103 0.984 RESID 170 (A): 2.095 -0.028 -0.376 0.974 -1.026 0.543 RESID 171 (D): 2.142 0.004 1.151 0.092 -0.800 1.118 RESID 172 (A): 0.939 -0.229 -1.685 -0.204 1.268 1.934 RESID 173 (T): 2.439 0.465 -0.741 1.704 -0.232 -0.633 RESID 174 (E): -3.605 -0.419 -0.318 2.155 0.675 -0.065 RESID 175 (L): -1.442 -0.197 0.139 0.959 0.445 0.656 RESID 176 (L): 0.648 -0.688 -0.394 0.848 -0.520 0.146 RESID 177 (I): -0.667 0.017 -1.059 2.597 1.233 -0.515 RESID 178 (A): -4.801 0.946 1.667 -0.262 1.767 0.611 RESID 179 (Q): -1.045 -0.030 1.442 -0.220 -1.390 0.983 RESID 180 (G): -0.240 ----- -0.941 -0.882 ----- -0.091 RESID 181 (L): ----- -0.783 -0.484 3.464 0.708 ----- RESID 182 (E): -4.031 0.082 0.625 0.682 -0.515 0.228 RESID 183 (P): ----- -0.037 2.173 -0.305 0.051 ----- RESID 184 (A): -2.659 -0.259 -0.545 0.328 0.035 -0.583 RESID 185 (Q): 0.589 -0.997 -0.736 0.040 0.219 0.865 RESID 186 (N): -1.762 -0.521 -0.573 0.590 -0.265 -0.036 RESID 187 (T): -3.042 -0.312 -2.299 -0.358 0.334 -1.431 RESID 188 (V): 0.250 0.143 2.082 0.112 -0.088 0.371 RESID 189 (H): -2.059 0.114 -0.456 -1.018 -2.752 1.134 RESID 190 (A): -0.696 0.238 0.842 -0.279 0.177 -1.006 DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 163 Average Difference: 0.617 +/- 3.380 ppm DATA CS_STAT_INFO HA RMS: 0.428 ppm Count: 205 Average Difference: 0.064 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 1.231 ppm Count: 182 Average Difference: -0.053 +/- 1.234 ppm DATA CS_STAT_INFO CA RMS: 1.338 ppm Count: 182 Average Difference: -0.344 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 159 Average Difference: -0.496 +/- 1.201 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 163 Average Difference: -0.156 +/- 0.666 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 125.568 -0.385 RESID 2 (A): HA 4.177 4.177 4.725 -0.548 RESID 2 (A): C 174.029 174.029 176.874 -2.845 RESID 2 (A): CA 51.859 51.859 51.740 0.119 RESID 2 (A): CB 19.596 19.596 20.362 -0.766 RESID 2 (A): H 8.096 8.096 8.269 -0.173 RESID 3 (E): N 113.075 113.075 121.061 -7.986 RESID 3 (E): HA 4.199 4.199 4.609 -0.410 RESID 3 (E): C 175.812 175.812 174.367 1.445 RESID 3 (E): CA 53.503 53.503 53.164 0.339 RESID 3 (E): CB 31.584 31.584 29.496 2.088 RESID 3 (E): H 7.483 7.483 8.450 -0.967 RESID 4 (P): HA 4.775 4.775 4.484 0.291 RESID 4 (P): C 174.213 174.213 176.283 -2.070 RESID 4 (P): CA 62.271 62.271 62.781 -0.510 RESID 4 (P): CB 34.529 34.529 32.193 2.336 RESID 5 (L): N 120.181 120.181 123.676 -3.495 RESID 5 (L): HA 4.300 4.300 4.464 -0.164 RESID 5 (L): C 174.926 174.926 176.484 -1.558 RESID 5 (L): CA 54.188 54.188 53.479 0.709 RESID 5 (L): CB 45.694 45.694 42.680 3.014 RESID 5 (L): H 7.953 7.953 8.030 -0.077 RESID 6 (L): N 124.663 124.663 126.417 -1.754 RESID 6 (L): HA 5.287 5.287 4.761 0.526 RESID 6 (L): C 173.293 173.293 174.983 -1.690 RESID 6 (L): CA 52.887 52.887 53.539 -0.652 RESID 6 (L): CB 45.694 45.694 43.160 2.534 RESID 6 (L): H 8.456 8.456 8.981 -0.525 RESID 7 (V): N 128.364 128.364 128.688 -0.324 RESID 7 (V): HA 4.999 4.999 4.455 0.544 RESID 7 (V): C 174.006 174.006 174.743 -0.737 RESID 7 (V): CA 60.353 60.353 61.836 -1.482 RESID 7 (V): CB 32.698 32.698 32.206 0.492 RESID 7 (V): H 9.456 9.456 8.933 0.523 RESID 8 (V): N 126.000 126.000 128.191 -2.191 RESID 8 (V): HA 5.054 5.054 4.384 0.670 RESID 8 (V): C 175.433 175.433 174.992 0.441 RESID 8 (V): CA 59.737 59.737 60.760 -1.023 RESID 8 (V): CB 35.556 35.556 31.894 3.662 RESID 8 (V): H 9.571 9.571 8.961 0.610 RESID 9 (G): N 112.757 112.757 114.821 -2.064 RESID 9 (G): C 171.378 171.378 172.797 -1.419 RESID 9 (G): CA 44.804 44.804 43.767 1.037 RESID 9 (G): H 8.692 8.692 8.069 0.623 RESID 10 (L): N 119.466 119.466 124.139 -4.673 RESID 10 (L): HA 4.733 4.733 4.346 0.387 RESID 10 (L): C 175.715 175.715 177.006 -1.291 RESID 10 (L): CA 54.188 54.188 55.339 -1.151 RESID 10 (L): CB 42.543 42.543 40.565 1.978 RESID 10 (L): H 7.147 7.147 8.247 -1.100 RESID 11 (G): N 109.192 109.192 112.245 -3.053 RESID 11 (G): C 170.233 170.233 172.936 -2.703 RESID 11 (G): CA 44.393 44.393 43.783 0.610 RESID 11 (G): H 7.281 7.281 8.151 -0.870 RESID 12 (N): N 115.701 115.701 116.284 -0.583 RESID 12 (N): HA 4.762 4.762 4.894 -0.132 RESID 12 (N): C 173.746 173.746 173.568 0.178 RESID 12 (N): CA 49.941 49.941 50.675 -0.734 RESID 12 (N): CB 41.516 41.516 38.788 2.728 RESID 12 (N): H 8.946 8.946 8.235 0.711 RESID 13 (P): HA 4.415 4.415 4.958 -0.543 RESID 13 (P): C 177.498 177.498 177.568 -0.070 RESID 13 (P): CA 62.254 62.254 62.230 0.024 RESID 13 (P): CB 31.926 31.926 32.803 -0.877 RESID 14 (G): N 108.978 108.978 106.105 2.873 RESID 14 (G): C 174.878 174.878 173.473 1.405 RESID 14 (G): CA 47.133 47.133 43.900 3.233 RESID 14 (G): H 8.464 8.464 8.409 0.055 RESID 16 (T): HA 4.265 4.265 3.720 0.545 RESID 16 (T): C 175.848 175.848 176.010 -0.162 RESID 16 (T): CA 65.148 65.148 65.305 -0.157 RESID 16 (T): CB 68.505 68.505 67.127 1.378 RESID 17 (Y): N 117.133 117.133 121.472 -4.339 RESID 17 (Y): HA 4.656 4.656 4.575 0.081 RESID 17 (Y): C 177.649 177.649 177.235 0.414 RESID 17 (Y): CA 58.367 58.367 59.951 -1.584 RESID 17 (Y): CB 39.324 39.324 38.269 1.055 RESID 17 (Y): H 7.025 7.025 8.272 -1.247 RESID 18 (A): N 122.126 122.126 120.246 1.880 RESID 18 (A): HA 4.354 4.354 4.291 0.063 RESID 18 (A): C 178.212 178.212 177.477 0.735 RESID 18 (A): CA 55.627 55.627 53.275 2.352 RESID 18 (A): CB 19.939 19.939 18.234 1.705 RESID 18 (A): H 7.100 7.100 7.962 -0.862 RESID 19 (K): N 115.311 115.311 119.440 -4.129 RESID 19 (K): HA 4.683 4.683 4.446 0.237 RESID 19 (K): C 175.640 175.640 175.863 -0.223 RESID 19 (K): CA 54.942 54.942 54.335 0.607 RESID 19 (K): CB 32.063 32.063 32.203 -0.140 RESID 19 (K): H 8.648 8.648 7.539 1.109 RESID 20 (T): N 108.478 108.478 110.729 -2.251 RESID 20 (T): HA 4.392 4.392 4.836 -0.444 RESID 20 (T): C 175.752 175.752 175.583 0.169 RESID 20 (T): CA 60.970 60.970 60.248 0.722 RESID 20 (T): CB 72.932 72.932 71.105 1.827 RESID 20 (T): H 7.349 7.349 7.409 -0.060 RESID 21 (R): N 117.638 117.638 119.133 -1.495 RESID 21 (R): HA 3.706 3.706 4.330 -0.624 RESID 21 (R): C 177.480 177.480 176.652 0.828 RESID 21 (R): CA 60.083 60.083 55.926 4.157 RESID 21 (R): CB 29.957 29.957 29.567 0.391 RESID 21 (R): H 7.011 7.011 8.633 -1.621 RESID 22 (H): N 115.074 115.074 116.166 -1.092 RESID 22 (H): HA 3.861 3.861 4.704 -0.843 RESID 22 (H): C 173.274 173.274 175.143 -1.869 RESID 22 (H): CA 53.434 53.434 55.899 -2.465 RESID 22 (H): CB 29.460 29.460 30.466 -1.006 RESID 22 (H): H 8.162 8.162 7.505 0.657 RESID 23 (N): N 116.439 116.439 118.518 -2.079 RESID 23 (N): HA 4.785 4.785 4.884 -0.099 RESID 23 (N): C 177.104 177.104 176.093 1.011 RESID 23 (N): CA 53.024 53.024 52.702 0.322 RESID 23 (N): CB 38.776 38.776 38.342 0.434 RESID 23 (N): H 7.730 7.730 7.775 -0.045 RESID 24 (L): N 123.226 123.226 118.330 4.896 RESID 24 (L): HA 4.346 4.346 4.298 0.048 RESID 24 (L): C 178.681 178.681 178.334 0.347 RESID 24 (L): CA 59.531 59.531 57.970 1.561 RESID 24 (L): CB 43.982 43.982 40.895 3.087 RESID 24 (L): H 7.939 7.939 7.506 0.433 RESID 25 (G): N 104.146 104.146 108.503 -4.357 RESID 25 (G): C 176.635 176.635 175.805 0.830 RESID 25 (G): CA 48.640 48.640 47.197 1.443 RESID 25 (G): H 9.209 9.209 8.199 1.010 RESID 26 (F): N 123.654 123.654 123.594 0.060 RESID 26 (F): HA 4.120 4.120 4.087 0.033 RESID 26 (F): C 177.498 177.498 177.020 0.478 RESID 26 (F): CA 58.778 58.778 61.376 -2.598 RESID 26 (F): CB 37.269 37.269 39.328 -2.059 RESID 26 (F): H 7.089 7.089 7.955 -0.866 RESID 27 (M): N 117.508 117.508 117.789 -0.281 RESID 27 (M): HA 4.257 4.257 3.994 0.263 RESID 27 (M): C 179.977 179.977 178.628 1.349 RESID 27 (M): CA 59.839 59.839 57.928 1.911 RESID 27 (M): CB 33.377 33.377 31.398 1.980 RESID 27 (M): H 8.061 8.061 8.114 -0.053 RESID 28 (V): N 119.068 119.068 119.022 0.046 RESID 28 (V): HA 3.622 3.622 3.664 -0.042 RESID 28 (V): C 177.818 177.818 177.686 0.132 RESID 28 (V): CA 65.970 65.970 66.570 -0.600 RESID 28 (V): CB 32.063 32.063 30.916 1.147 RESID 28 (V): H 8.325 8.325 8.290 0.035 RESID 29 (A): N 123.327 123.327 121.571 1.756 RESID 29 (A): HA 4.028 4.028 3.919 0.109 RESID 29 (A): C 178.831 178.831 179.373 -0.542 RESID 29 (A): CA 56.038 56.038 55.069 0.969 RESID 29 (A): CB 17.473 17.473 18.030 -0.557 RESID 29 (A): H 8.647 8.647 7.874 0.773 RESID 30 (D): N 118.148 118.148 118.525 -0.377 RESID 30 (D): HA 4.679 4.679 4.516 0.163 RESID 30 (D): C 180.089 180.089 178.222 1.867 RESID 30 (D): CA 58.161 58.161 57.324 0.837 RESID 30 (D): CB 39.666 39.666 40.984 -1.318 RESID 30 (D): H 8.574 8.574 7.920 0.654 RESID 31 (V): N 123.410 123.410 117.595 5.815 RESID 31 (V): HA 3.795 3.795 3.834 -0.039 RESID 31 (V): C 180.070 180.070 177.629 2.441 RESID 31 (V): CA 66.724 66.724 65.969 0.755 RESID 31 (V): CB 31.584 31.584 31.245 0.339 RESID 31 (V): H 7.482 7.482 7.618 -0.136 RESID 32 (L): N 121.772 121.772 116.902 4.870 RESID 32 (L): HA 3.866 3.866 4.411 -0.545 RESID 32 (L): C 178.249 178.249 178.485 -0.236 RESID 32 (L): CA 58.367 58.367 57.331 1.036 RESID 32 (L): CB 42.269 42.269 40.137 2.132 RESID 32 (L): H 8.785 8.785 7.405 1.380 RESID 33 (A): N 122.901 122.901 122.812 0.089 RESID 33 (A): HA 3.610 3.610 4.127 -0.517 RESID 33 (A): C 179.808 179.808 179.787 0.021 RESID 33 (A): CA 55.832 55.832 55.144 0.688 RESID 33 (A): CB 18.569 18.569 18.199 0.370 RESID 33 (A): H 8.711 8.711 7.647 1.064 RESID 34 (G): N 105.309 105.309 105.277 0.032 RESID 34 (G): C 176.184 176.184 176.092 0.092 RESID 34 (G): CA 46.790 46.790 46.146 0.644 RESID 34 (G): H 7.665 7.665 8.141 -0.476 RESID 35 (R): N 121.117 121.117 119.991 1.126 RESID 35 (R): HA 4.115 4.115 4.181 -0.066 RESID 35 (R): C 178.812 178.812 177.916 0.896 RESID 35 (R): CA 59.394 59.394 57.556 1.838 RESID 35 (R): CB 29.666 29.666 29.703 -0.037 RESID 35 (R): H 7.623 7.623 7.220 0.403 RESID 36 (I): N 120.413 120.413 116.996 3.417 RESID 36 (I): HA 3.722 3.722 4.013 -0.291 RESID 36 (I): C 177.142 177.142 176.435 0.707 RESID 36 (I): CA 64.600 64.600 61.366 3.234 RESID 36 (I): CB 38.776 38.776 38.546 0.230 RESID 36 (I): H 7.950 7.950 7.560 0.390 RESID 37 (G): N 107.419 107.419 110.035 -2.616 RESID 37 (G): C 174.307 174.307 174.375 -0.068 RESID 37 (G): CA 45.420 45.420 45.035 0.385 RESID 37 (G): H 8.305 8.305 7.646 0.659 RESID 38 (S): N 113.320 113.320 115.520 -2.200 RESID 38 (S): HA 4.683 4.683 4.828 -0.145 RESID 38 (S): C 171.472 171.472 172.545 -1.073 RESID 38 (S): CA 56.654 56.654 57.667 -1.013 RESID 38 (S): CB 66.244 66.244 66.475 -0.231 RESID 38 (S): H 7.101 7.101 7.745 -0.644 RESID 39 (A): N 123.838 123.838 125.317 -1.479 RESID 39 (A): HA 4.402 4.402 4.687 -0.285 RESID 39 (A): C 177.708 177.708 175.525 2.183 RESID 39 (A): CA 50.695 50.695 51.689 -0.994 RESID 39 (A): CB 20.624 20.624 21.625 -1.002 RESID 39 (A): H 8.032 8.032 8.416 -0.384 RESID 40 (F): N 118.117 118.117 117.719 0.398 RESID 40 (F): HA 4.039 4.039 5.393 -1.354 RESID 40 (F): C 176.672 176.672 174.572 2.100 RESID 40 (F): CA 59.942 59.942 55.807 4.135 RESID 40 (F): CB 40.694 40.694 41.232 -0.538 RESID 40 (F): H 8.066 8.066 7.862 0.204 RESID 41 (K): N 120.915 120.915 118.796 2.119 RESID 41 (K): HA 4.762 4.762 4.750 0.012 RESID 41 (K): C 176.034 176.034 174.673 1.361 RESID 41 (K): CA 54.736 54.736 54.491 0.245 RESID 41 (K): CB 36.310 36.310 35.431 0.879 RESID 41 (K): H 8.593 8.593 8.535 0.058 RESID 42 (V): N 123.504 123.504 122.667 0.837 RESID 42 (V): HA 3.832 3.832 4.131 -0.299 RESID 42 (V): C 175.377 175.377 175.547 -0.170 RESID 42 (V): CA 64.874 64.874 63.492 1.381 RESID 42 (V): CB 31.926 31.926 31.947 -0.021 RESID 42 (V): H 8.707 8.707 8.632 0.075 RESID 43 (H): N 132.195 132.195 127.653 4.542 RESID 43 (H): HA 4.525 4.525 4.710 -0.185 RESID 43 (H): C 175.104 175.104 174.014 1.090 RESID 43 (H): CA 56.106 56.106 55.366 0.740 RESID 43 (H): CB 31.721 31.721 33.375 -1.654 RESID 43 (H): H 9.354 9.354 9.036 0.318 RESID 45 (K): HA 3.940 3.940 4.372 -0.432 RESID 45 (K): C 177.001 177.001 176.035 0.966 RESID 45 (K): CA 58.367 58.367 56.804 1.563 RESID 45 (K): CB 32.200 32.200 32.975 -0.775 RESID 46 (S): N 111.577 111.577 114.765 -3.188 RESID 46 (S): HA 4.414 4.414 4.637 -0.223 RESID 46 (S): C 174.926 174.926 175.878 -0.952 RESID 46 (S): CA 60.011 60.011 59.685 0.326 RESID 46 (S): CB 65.354 65.354 64.033 1.321 RESID 46 (S): H 7.746 7.746 8.446 -0.700 RESID 47 (G): N 112.402 112.402 107.702 4.700 RESID 47 (G): C 173.180 173.180 173.229 -0.049 RESID 47 (G): CA 45.215 45.215 44.943 0.272 RESID 47 (G): H 8.692 8.692 8.204 0.488 RESID 48 (A): N 120.322 120.322 124.510 -4.188 RESID 48 (A): HA 4.416 4.416 4.609 -0.193 RESID 48 (A): C 175.621 175.621 175.787 -0.166 RESID 48 (A): CA 51.585 51.585 50.980 0.605 RESID 48 (A): CB 19.802 19.802 19.737 0.065 RESID 48 (A): H 7.740 7.740 8.121 -0.381 RESID 49 (E): N 116.907 116.907 126.953 -10.046 RESID 49 (E): HA 4.926 4.926 4.913 0.013 RESID 49 (E): C 176.184 176.184 175.377 0.807 RESID 49 (E): CA 55.558 55.558 55.738 -0.180 RESID 49 (E): CB 31.858 31.858 30.871 0.987 RESID 49 (E): H 8.262 8.262 8.708 -0.446 RESID 50 (V): N 117.403 117.403 125.059 -7.656 RESID 50 (V): HA 5.840 5.840 5.014 0.826 RESID 50 (V): C 176.053 176.053 174.818 1.235 RESID 50 (V): CA 60.011 60.011 60.275 -0.264 RESID 50 (V): CB 38.091 38.091 35.634 2.457 RESID 50 (V): H 9.223 9.223 9.303 -0.080 RESID 51 (V): N 125.278 125.278 126.739 -1.461 RESID 51 (V): HA 4.151 4.151 4.690 -0.539 RESID 51 (V): C 173.706 173.706 174.529 -0.823 RESID 51 (V): CA 61.449 61.449 60.383 1.066 RESID 51 (V): CB 35.899 35.899 33.912 1.987 RESID 51 (V): H 9.266 9.266 8.209 1.057 RESID 52 (T): N 115.674 115.674 125.309 -9.635 RESID 52 (T): HA 5.168 5.168 4.743 0.425 RESID 52 (T): C 173.669 173.669 174.456 -0.787 RESID 52 (T): CA 58.709 58.709 62.223 -3.514 RESID 52 (T): CB 70.628 70.628 69.463 1.165 RESID 52 (T): H 8.243 8.243 8.556 -0.313 RESID 53 (G): N 108.122 108.122 112.797 -4.675 RESID 53 (G): C 170.721 170.721 171.488 -0.767 RESID 53 (G): CA 45.489 45.489 44.631 0.858 RESID 53 (G): H 7.908 7.908 8.037 -0.129 RESID 54 (R): N 120.750 120.750 119.638 1.112 RESID 54 (R): HA 5.105 5.105 4.996 0.109 RESID 54 (R): C 175.095 175.095 174.241 0.854 RESID 54 (R): CA 55.010 55.010 55.269 -0.259 RESID 54 (R): CB 32.474 32.474 32.906 -0.432 RESID 54 (R): H 8.379 8.379 8.325 0.054 RESID 55 (L): N 123.787 123.787 124.012 -0.225 RESID 55 (L): HA 4.427 4.427 4.694 -0.267 RESID 55 (L): C 175.058 175.058 177.001 -1.943 RESID 55 (L): CA 53.572 53.572 54.000 -0.428 RESID 55 (L): CB 45.968 45.968 44.335 1.633 RESID 55 (L): H 8.777 8.777 8.266 0.511 RESID 56 (A): N 127.548 127.548 125.238 2.310 RESID 56 (A): HA 3.930 3.930 3.983 -0.053 RESID 56 (A): C 177.855 177.855 177.790 0.065 RESID 56 (A): CA 53.092 53.092 53.556 -0.464 RESID 56 (A): CB 17.610 17.610 18.089 -0.479 RESID 56 (A): H 9.275 9.275 8.966 0.309 RESID 57 (G): N 103.215 103.215 103.654 -0.439 RESID 57 (G): C 174.157 174.157 174.303 -0.146 RESID 57 (G): CA 45.694 45.694 44.870 0.824 RESID 57 (G): H 8.507 8.507 8.216 0.291 RESID 58 (T): N 119.802 119.802 119.792 0.010 RESID 58 (T): HA 4.411 4.411 4.673 -0.262 RESID 58 (T): C 172.711 172.711 173.877 -1.166 RESID 58 (T): CA 62.134 62.134 61.918 0.216 RESID 58 (T): CB 71.313 71.313 70.400 0.913 RESID 58 (T): H 8.017 8.017 7.871 0.146 RESID 59 (S): N 122.901 122.901 121.527 1.374 RESID 59 (S): HA 4.492 4.492 4.682 -0.190 RESID 59 (S): C 173.537 173.537 174.005 -0.468 RESID 59 (S): CA 59.600 59.600 59.142 0.459 RESID 59 (S): CB 63.367 63.367 63.736 -0.369 RESID 59 (S): H 9.013 9.013 8.815 0.198 RESID 60 (V): N 119.354 119.354 117.387 1.967 RESID 60 (V): HA 5.060 5.060 4.916 0.144 RESID 60 (V): C 174.926 174.926 174.188 0.738 RESID 60 (V): CA 59.326 59.326 59.831 -0.505 RESID 60 (V): CB 36.378 36.378 35.203 1.175 RESID 60 (V): H 8.836 8.836 9.048 -0.212 RESID 61 (V): N 124.480 124.480 123.170 1.310 RESID 61 (V): HA 4.165 4.165 4.250 -0.085 RESID 61 (V): C 173.218 173.218 174.250 -1.032 RESID 61 (V): CA 61.929 61.929 60.723 1.206 RESID 61 (V): CB 32.474 32.474 31.450 1.024 RESID 61 (V): H 8.507 8.507 8.982 -0.475 RESID 62 (L): N 129.499 129.499 130.995 -1.496 RESID 62 (L): HA 5.472 5.472 4.637 0.835 RESID 62 (L): C 175.095 175.095 174.512 0.583 RESID 62 (L): CA 52.750 52.750 53.539 -0.789 RESID 62 (L): CB 44.872 44.872 42.227 2.645 RESID 62 (L): H 9.202 9.202 7.812 1.390 RESID 63 (A): N 126.661 126.661 129.318 -2.657 RESID 63 (A): HA 5.872 5.872 5.697 0.175 RESID 63 (A): C 175.583 175.583 175.651 -0.068 RESID 63 (A): CA 50.284 50.284 49.850 0.434 RESID 63 (A): CB 25.556 25.556 23.178 2.378 RESID 63 (A): H 9.567 9.567 8.377 1.190 RESID 64 (K): N 117.967 117.967 117.379 0.588 RESID 64 (K): HA 5.000 5.000 5.271 -0.271 RESID 64 (K): C 174.057 174.057 173.408 0.649 RESID 64 (K): CA 53.298 53.298 53.026 0.272 RESID 64 (K): CB 34.734 34.734 33.137 1.597 RESID 64 (K): H 8.422 8.422 8.043 0.379 RESID 65 (P): HA 4.534 4.534 4.577 -0.043 RESID 65 (P): C 174.946 174.946 176.619 -1.673 RESID 65 (P): CA 62.682 62.682 63.170 -0.488 RESID 65 (P): CB 32.748 32.748 32.089 0.659 RESID 66 (R): N 121.057 121.057 120.329 0.728 RESID 66 (R): HA 4.517 4.517 4.807 -0.290 RESID 66 (R): C 175.264 175.264 175.530 -0.266 RESID 66 (R): CA 54.942 54.942 55.993 -1.051 RESID 66 (R): CB 31.241 31.241 31.140 0.101 RESID 66 (R): H 9.377 9.377 9.270 0.107 RESID 67 (C): N 115.093 115.093 116.665 -1.572 RESID 67 (C): HA 4.706 4.706 4.583 0.123 RESID 67 (C): C 172.092 172.092 174.355 -2.263 RESID 67 (C): CA 54.325 54.325 55.819 -1.494 RESID 67 (C): CB 30.899 30.899 30.359 0.540 RESID 67 (C): H 7.303 7.303 7.606 -0.303 RESID 68 (Y): N 115.888 115.888 119.064 -3.176 RESID 68 (Y): HA 4.420 4.420 4.582 -0.162 RESID 68 (Y): C 178.080 178.080 177.319 0.761 RESID 68 (Y): CA 59.874 59.874 57.062 2.812 RESID 68 (Y): CB 38.365 38.365 38.431 -0.066 RESID 68 (Y): H 8.201 8.201 7.703 0.498 RESID 69 (M): N 119.802 119.802 117.657 2.145 RESID 69 (M): HA 4.137 4.137 3.932 0.205 RESID 69 (M): C 175.076 175.076 177.828 -2.752 RESID 69 (M): CA 58.641 58.641 58.949 -0.308 RESID 69 (M): CB 33.090 33.090 32.130 0.960 RESID 69 (M): H 8.367 8.367 8.713 -0.346 RESID 70 (N): HA 4.295 4.295 4.500 -0.205 RESID 70 (N): C 175.274 175.274 176.559 -1.285 RESID 70 (N): CA 55.284 55.284 56.085 -0.801 RESID 70 (N): CB 37.474 37.474 38.574 -1.099 RESID 71 (E): N 117.111 117.111 117.401 -0.290 RESID 71 (E): HA 4.754 4.754 4.438 0.316 RESID 71 (E): C 176.823 176.823 177.889 -1.066 RESID 71 (E): CA 55.421 55.421 56.063 -0.642 RESID 71 (E): CB 31.036 31.036 28.610 2.426 RESID 71 (E): H 8.007 8.007 8.003 0.004 RESID 72 (S): N 115.827 115.827 116.583 -0.756 RESID 72 (S): HA 4.726 4.726 4.204 0.522 RESID 72 (S): C 177.029 177.029 175.816 1.213 RESID 72 (S): CA 63.778 63.778 60.739 3.039 RESID 72 (S): CB 63.890 63.890 62.807 1.083 RESID 72 (S): H 7.703 7.703 7.655 0.048 RESID 73 (G): N 109.887 109.887 108.435 1.452 RESID 73 (G): C 173.988 173.988 175.931 -1.943 RESID 73 (G): CA 48.434 48.434 46.812 1.621 RESID 73 (G): H 9.527 9.527 8.012 1.515 RESID 74 (R): N 119.068 119.068 119.786 -0.718 RESID 74 (R): HA 4.179 4.179 4.388 -0.209 RESID 74 (R): C 176.973 176.973 178.051 -1.078 RESID 74 (R): CA 58.024 58.024 56.533 1.491 RESID 74 (R): CB 29.666 29.666 29.572 0.094 RESID 74 (R): H 8.207 8.207 7.542 0.665 RESID 75 (Q): N 113.474 113.474 118.997 -5.523 RESID 75 (Q): HA 4.623 4.623 4.214 0.409 RESID 75 (Q): C 175.840 175.840 177.982 -2.142 RESID 75 (Q): CA 57.613 57.613 58.290 -0.677 RESID 75 (Q): CB 29.597 29.597 29.068 0.529 RESID 75 (Q): H 7.260 7.260 7.583 -0.323 RESID 76 (V): HA 3.430 3.430 4.037 -0.607 RESID 76 (V): C 176.463 176.463 177.453 -0.990 RESID 76 (V): CA 66.998 66.998 64.507 2.491 RESID 76 (V): CB 32.474 32.474 31.340 1.134 RESID 77 (G): N 104.918 104.918 109.793 -4.875 RESID 77 (G): C 175.472 175.472 173.118 2.354 RESID 77 (G): CA 48.229 48.229 48.404 -0.175 RESID 77 (G): H 8.541 8.541 8.071 0.470 RESID 78 (P): HA 4.217 4.217 4.005 0.212 RESID 78 (P): C 179.208 179.208 178.052 1.156 RESID 78 (P): CA 65.148 65.148 65.091 0.057 RESID 78 (P): CB 32.268 32.268 31.345 0.923 RESID 79 (L): N 119.649 119.649 119.502 0.147 RESID 79 (L): HA 3.954 3.954 4.097 -0.143 RESID 79 (L): C 177.367 177.367 177.790 -0.423 RESID 79 (L): CA 58.504 58.504 57.857 0.647 RESID 79 (L): CB 42.886 42.886 41.498 1.388 RESID 79 (L): H 7.466 7.466 7.609 -0.143 RESID 80 (A): N 120.470 120.470 119.579 0.891 RESID 80 (A): HA 3.888 3.888 3.647 0.241 RESID 80 (A): C 179.939 179.939 179.264 0.675 RESID 80 (A): CA 55.490 55.490 55.266 0.224 RESID 80 (A): CB 17.610 17.610 18.304 -0.694 RESID 80 (A): H 8.279 8.279 8.256 0.023 RESID 81 (K): N 116.408 116.408 116.674 -0.266 RESID 81 (K): HA 4.094 4.094 3.972 0.122 RESID 81 (K): C 179.920 179.920 177.562 2.358 RESID 81 (K): CA 58.915 58.915 57.922 0.993 RESID 81 (K): CB 32.337 32.337 31.644 0.693 RESID 81 (K): H 7.798 7.798 7.544 0.254 RESID 82 (F): N 121.199 121.199 117.805 3.394 RESID 82 (F): HA 4.035 4.035 4.256 -0.221 RESID 82 (F): C 177.254 177.254 177.804 -0.550 RESID 82 (F): CA 61.449 61.449 60.651 0.798 RESID 82 (F): CB 38.913 38.913 38.896 0.017 RESID 82 (F): H 8.489 8.489 7.244 1.245 RESID 83 (Y): N 114.176 114.176 113.517 0.659 RESID 83 (Y): HA 4.404 4.404 4.611 -0.207 RESID 83 (Y): C 173.368 173.368 176.330 -2.962 RESID 83 (Y): CA 59.600 59.600 57.141 2.459 RESID 83 (Y): CB 39.050 39.050 38.118 0.931 RESID 83 (Y): H 7.634 7.634 7.151 0.483 RESID 84 (S): N 114.910 114.910 114.877 0.033 RESID 84 (S): HA 4.020 4.020 4.265 -0.245 RESID 84 (S): C 173.518 173.518 174.073 -0.555 RESID 84 (S): CA 58.367 58.367 59.408 -1.041 RESID 84 (S): CB 61.244 61.244 62.200 -0.956 RESID 84 (S): H 7.674 7.674 7.813 -0.139 RESID 85 (V): N 120.291 120.291 118.701 1.590 RESID 85 (V): HA 3.957 3.957 4.584 -0.627 RESID 85 (V): C 174.171 174.171 173.717 0.454 RESID 85 (V): CA 59.326 59.326 58.349 0.977 RESID 85 (V): CB 33.296 33.296 32.175 1.121 RESID 85 (V): H 8.456 8.456 7.754 0.702 RESID 89 (Q): HA 4.356 4.356 4.378 -0.022 RESID 89 (Q): C 179.299 179.299 174.517 4.782 RESID 89 (Q): CA 55.832 55.832 55.236 0.596 RESID 89 (Q): CB 29.255 29.255 27.276 1.979 RESID 90 (I): N 119.343 119.343 114.742 4.601 RESID 90 (I): HA 4.062 4.062 5.287 -1.225 RESID 90 (I): C 175.020 175.020 174.800 0.220 RESID 90 (I): CA 60.627 60.627 59.252 1.375 RESID 90 (I): CB 38.365 38.365 40.613 -2.248 RESID 90 (I): H 7.728 7.728 7.466 0.262 RESID 91 (V): N 127.979 127.979 124.299 3.680 RESID 91 (V): HA 4.454 4.454 4.991 -0.537 RESID 91 (V): C 174.119 174.119 174.339 -0.220 RESID 91 (V): CA 60.490 60.490 59.726 0.764 RESID 91 (V): CB 34.597 34.597 35.246 -0.649 RESID 91 (V): H 9.358 9.358 8.792 0.566 RESID 92 (V): N 127.153 127.153 130.785 -3.632 RESID 92 (V): HA 4.155 4.155 4.909 -0.754 RESID 92 (V): C 174.326 174.326 174.825 -0.499 RESID 92 (V): CA 61.107 61.107 60.845 0.262 RESID 92 (V): CB 33.570 33.570 32.357 1.213 RESID 92 (V): H 9.268 9.268 9.149 0.119 RESID 93 (I): N 128.894 128.894 128.515 0.379 RESID 93 (I): HA 5.000 5.000 4.380 0.620 RESID 93 (I): C 174.945 174.945 173.660 1.285 RESID 93 (I): CA 60.970 60.970 60.095 0.875 RESID 93 (I): CB 39.461 39.461 38.108 1.353 RESID 93 (I): H 9.198 9.198 8.815 0.383 RESID 94 (H): N 121.624 121.624 128.531 -6.907 RESID 94 (H): HA 5.424 5.424 4.898 0.526 RESID 94 (H): C 171.510 171.510 173.037 -1.527 RESID 94 (H): CA 54.188 54.188 55.566 -1.378 RESID 94 (H): CB 32.748 32.748 33.709 -0.961 RESID 94 (H): H 8.762 8.762 8.264 0.498 RESID 95 (D): N 115.353 115.353 120.160 -4.807 RESID 95 (D): HA 5.104 5.104 4.788 0.316 RESID 95 (D): C 177.555 177.555 175.906 1.649 RESID 95 (D): CA 52.818 52.818 53.839 -1.021 RESID 95 (D): CB 42.064 42.064 42.194 -0.130 RESID 95 (D): H 10.045 10.045 7.571 2.474 RESID 96 (E): N 125.562 125.562 121.483 4.079 RESID 96 (E): HA 5.234 5.234 4.755 0.479 RESID 96 (E): C 175.245 175.245 177.063 -1.818 RESID 96 (E): CA 54.599 54.599 54.193 0.406 RESID 96 (E): CB 34.255 34.255 30.731 3.524 RESID 96 (E): H 9.100 9.100 8.857 0.243 RESID 97 (L): N 130.882 130.882 124.063 6.819 RESID 97 (L): HA 4.508 4.508 4.368 0.140 RESID 97 (L): C 177.911 177.911 177.410 0.501 RESID 97 (L): CA 56.928 56.928 56.943 -0.015 RESID 97 (L): CB 43.639 43.639 41.984 1.655 RESID 97 (L): H 8.774 8.774 8.606 0.168 RESID 98 (D): N 114.282 114.282 116.574 -2.292 RESID 98 (D): HA 4.465 4.465 4.506 -0.041 RESID 98 (D): C 175.339 175.339 176.223 -0.884 RESID 98 (D): CA 55.969 55.969 55.873 0.096 RESID 98 (D): CB 40.625 40.625 41.113 -0.488 RESID 98 (D): H 8.729 8.729 8.122 0.607 RESID 99 (I): N 116.163 116.163 120.258 -4.095 RESID 99 (I): HA 3.886 3.886 4.240 -0.354 RESID 99 (I): C 174.044 174.044 174.942 -0.898 RESID 99 (I): CA 59.394 59.394 58.729 0.665 RESID 99 (I): CB 40.968 40.968 39.417 1.550 RESID 99 (I): H 7.149 7.149 7.587 -0.438 RESID 100 (D): N 122.370 122.370 126.444 -4.074 RESID 100 (D): HA 4.301 4.301 4.506 -0.205 RESID 100 (D): C 175.321 175.321 176.246 -0.925 RESID 100 (D): CA 55.216 55.216 55.453 -0.237 RESID 100 (D): CB 41.584 41.584 42.259 -0.675 RESID 100 (D): H 8.109 8.109 8.536 -0.427 RESID 101 (F): N 119.674 119.674 116.253 3.421 RESID 101 (F): HA 4.033 4.033 5.161 -1.128 RESID 101 (F): C 176.654 176.654 176.878 -0.224 RESID 101 (F): CA 59.463 59.463 58.013 1.450 RESID 101 (F): CB 39.324 39.324 39.191 0.133 RESID 101 (F): H 8.598 8.598 8.226 0.372 RESID 102 (G): N 116.800 116.800 111.920 4.880 RESID 102 (G): C 172.749 172.749 173.544 -0.795 RESID 102 (G): CA 45.215 45.215 45.288 -0.073 RESID 102 (G): H 8.550 8.550 8.440 0.110 RESID 103 (R): N 118.304 118.304 122.201 -3.897 RESID 103 (R): HA 4.538 4.538 4.852 -0.314 RESID 103 (R): C 175.114 175.114 174.587 0.527 RESID 103 (R): CA 54.736 54.736 54.205 0.531 RESID 103 (R): CB 31.310 31.310 32.330 -1.020 RESID 103 (R): H 7.730 7.730 8.068 -0.338 RESID 104 (I): N 122.440 122.440 116.387 6.053 RESID 104 (I): HA 4.971 4.971 5.070 -0.099 RESID 104 (I): C 175.884 175.884 174.358 1.526 RESID 104 (I): CA 59.805 59.805 59.337 0.468 RESID 104 (I): CB 40.968 40.968 41.486 -0.518 RESID 104 (I): H 8.687 8.687 7.993 0.694 RESID 105 (R): N 124.391 124.391 117.984 6.407 RESID 105 (R): HA 4.902 4.902 4.764 0.138 RESID 105 (R): C 174.157 174.157 173.729 0.428 RESID 105 (R): CA 51.914 51.914 54.625 -2.711 RESID 105 (R): CB 34.597 34.597 33.545 1.052 RESID 105 (R): H 9.025 9.025 8.894 0.131 RESID 106 (L): N 123.612 123.612 121.022 2.590 RESID 106 (L): HA 5.531 5.531 4.709 0.822 RESID 106 (L): C 178.303 178.303 176.053 2.250 RESID 106 (L): CA 53.161 53.161 54.648 -1.487 RESID 106 (L): CB 45.420 45.420 43.920 1.500 RESID 106 (L): H 11.263 11.263 8.546 2.717 RESID 107 (K): HA 4.076 4.076 4.679 -0.603 RESID 107 (K): C 175.241 175.241 174.767 0.474 RESID 107 (K): CA 56.419 56.419 55.132 1.287 RESID 107 (K): CB 38.913 38.913 36.097 2.816 RESID 108 (L): N 125.733 125.733 124.738 0.995 RESID 108 (L): HA 4.663 4.663 4.420 0.243 RESID 108 (L): C 176.152 176.152 175.939 0.213 RESID 108 (L): CA 54.325 54.325 55.348 -1.023 RESID 108 (L): CB 42.374 42.374 41.949 0.425 RESID 108 (L): H 8.488 8.488 8.604 -0.116 RESID 109 (G): N 113.088 113.088 111.411 1.677 RESID 109 (G): C 171.829 171.829 173.124 -1.295 RESID 109 (G): CA 44.461 44.461 44.688 -0.227 RESID 109 (G): H 7.427 7.427 7.635 -0.208 RESID 110 (G): N 102.747 102.747 106.039 -3.292 RESID 110 (G): C 174.538 174.538 174.110 0.428 RESID 110 (G): CA 44.050 44.050 44.026 0.024 RESID 110 (G): H 7.685 7.685 8.289 -0.604 RESID 111 (G): N 117.376 117.376 108.069 9.307 RESID 111 (G): C 172.020 172.020 173.479 -1.459 RESID 111 (G): CA 43.845 43.845 43.996 -0.151 RESID 111 (G): H 8.252 8.252 8.520 -0.268 RESID 112 (E): HA 4.194 4.194 3.683 0.511 RESID 112 (E): C 177.997 177.997 177.994 0.003 RESID 112 (E): CA 57.202 57.202 58.203 -1.001 RESID 112 (E): CB 29.489 29.489 29.671 -0.182 RESID 113 (G): N 110.029 110.029 114.267 -4.238 RESID 113 (G): C 175.583 175.583 175.500 0.083 RESID 113 (G): CA 46.996 46.996 45.819 1.177 RESID 113 (G): H 8.638 8.638 8.106 0.532 RESID 114 (G): N 107.830 107.830 109.924 -2.094 RESID 114 (G): C 173.838 173.838 175.019 -1.181 RESID 114 (G): CA 45.352 45.352 45.553 -0.201 RESID 114 (G): H 8.579 8.579 7.682 0.897 RESID 115 (H): N 122.890 122.890 117.424 5.466 RESID 115 (H): HA 4.703 4.703 3.928 0.775 RESID 115 (H): C 176.520 176.520 176.659 -0.139 RESID 115 (H): CA 57.956 57.956 58.867 -0.911 RESID 115 (H): CB 32.405 32.405 28.186 4.219 RESID 115 (H): H 7.830 7.830 8.533 -0.703 RESID 116 (N): HA 4.296 4.296 4.385 -0.089 RESID 116 (N): C 178.246 178.246 177.610 0.636 RESID 116 (N): CA 56.380 56.380 56.311 0.069 RESID 116 (N): CB 36.721 36.721 38.116 -1.395 RESID 117 (G): N 113.570 113.570 107.133 6.437 RESID 117 (G): C 175.114 175.114 176.145 -1.031 RESID 117 (G): CA 47.407 47.407 46.949 0.458 RESID 117 (G): H 9.245 9.245 8.570 0.675 RESID 118 (L): N 123.746 123.746 122.117 1.629 RESID 118 (L): HA 3.836 3.836 3.981 -0.145 RESID 118 (L): C 179.150 179.150 178.700 0.450 RESID 118 (L): CA 58.093 58.093 56.731 1.362 RESID 118 (L): CB 42.338 42.338 41.548 0.790 RESID 118 (L): H 8.133 8.133 7.663 0.470 RESID 119 (R): N 117.495 117.495 120.390 -2.895 RESID 119 (R): HA 4.061 4.061 3.965 0.096 RESID 119 (R): C 178.400 178.400 178.167 0.233 RESID 119 (R): CA 59.737 59.737 58.560 1.177 RESID 119 (R): CB 30.488 30.488 29.364 1.124 RESID 119 (R): H 8.234 8.234 8.815 -0.581 RESID 120 (S): N 112.769 112.769 114.925 -2.156 RESID 120 (S): HA 4.218 4.218 4.220 -0.002 RESID 120 (S): C 178.568 178.568 176.810 1.758 RESID 120 (S): CA 60.901 60.901 61.623 -0.722 RESID 120 (S): CB 63.367 63.367 62.832 0.535 RESID 120 (S): H 7.283 7.283 7.739 -0.456 RESID 121 (V): N 120.291 120.291 121.474 -1.183 RESID 121 (V): HA 3.259 3.259 3.667 -0.408 RESID 121 (V): C 176.485 176.485 177.361 -0.876 RESID 121 (V): CA 68.094 68.094 66.024 2.070 RESID 121 (V): CB 31.584 31.584 31.375 0.209 RESID 121 (V): H 8.263 8.263 7.510 0.753 RESID 122 (A): N 120.702 120.702 121.860 -1.158 RESID 122 (A): HA 4.485 4.485 3.980 0.505 RESID 122 (A): C 181.178 181.178 179.754 1.424 RESID 122 (A): CA 55.284 55.284 55.485 -0.201 RESID 122 (A): CB 18.569 18.569 17.968 0.601 RESID 122 (A): H 8.708 8.708 8.416 0.292 RESID 123 (S): N 113.198 113.198 113.701 -0.503 RESID 123 (S): HA 4.049 4.049 4.155 -0.106 RESID 123 (S): C 176.672 176.672 175.720 0.952 RESID 123 (S): CA 61.312 61.312 61.577 -0.265 RESID 123 (S): CB 62.888 62.888 63.068 -0.180 RESID 123 (S): H 8.137 8.137 8.197 -0.060 RESID 124 (A): N 122.798 122.798 123.159 -0.361 RESID 124 (A): HA 4.136 4.136 4.313 -0.177 RESID 124 (A): C 180.052 180.052 178.620 1.432 RESID 124 (A): CA 54.668 54.668 54.004 0.664 RESID 124 (A): CB 19.870 19.870 18.874 0.996 RESID 124 (A): H 7.692 7.692 7.237 0.455 RESID 125 (L): N 114.359 114.359 116.617 -2.258 RESID 125 (L): HA 4.191 4.191 4.121 0.070 RESID 125 (L): C 178.024 178.024 177.293 0.731 RESID 125 (L): CA 55.490 55.490 55.735 -0.245 RESID 125 (L): CB 42.954 42.954 42.871 0.083 RESID 125 (L): H 8.219 8.219 7.748 0.471 RESID 126 (G): N 106.746 106.746 105.086 1.660 RESID 126 (G): C 173.124 173.124 173.775 -0.651 RESID 126 (G): CA 45.557 45.557 44.783 0.773 RESID 126 (G): H 7.910 7.910 7.999 -0.089 RESID 127 (T): N 112.372 112.372 113.729 -1.357 RESID 127 (T): HA 4.586 4.586 4.808 -0.222 RESID 127 (T): C 170.252 170.252 172.301 -2.049 RESID 127 (T): CA 59.463 59.463 59.482 -0.019 RESID 127 (T): CB 67.751 67.751 70.059 -2.308 RESID 127 (T): H 7.611 7.611 7.723 -0.112 RESID 128 (K): N 120.933 120.933 119.202 1.731 RESID 128 (K): HA 4.314 4.314 4.396 -0.082 RESID 128 (K): C 178.400 178.400 175.480 2.920 RESID 128 (K): CA 56.038 56.038 55.054 0.983 RESID 128 (K): CB 32.748 32.748 32.282 0.466 RESID 128 (K): H 8.075 8.075 8.117 -0.042 RESID 129 (N): N 124.675 124.675 117.142 7.533 RESID 129 (N): HA 4.304 4.304 4.309 -0.005 RESID 129 (N): C 171.284 171.284 174.137 -2.853 RESID 129 (N): CA 54.120 54.120 53.754 0.366 RESID 129 (N): CB 37.063 37.063 37.349 -0.286 RESID 129 (N): H 8.736 8.736 7.821 0.915 RESID 131 (H): HA 5.091 5.091 4.950 0.141 RESID 131 (H): C 175.397 175.397 173.392 2.005 RESID 131 (H): CA 60.148 60.148 55.385 4.763 RESID 131 (H): CB 30.967 30.967 31.731 -0.764 RESID 132 (R): N 119.440 119.440 121.190 -1.750 RESID 132 (R): HA 5.949 5.949 5.143 0.806 RESID 132 (R): C 174.945 174.945 173.887 1.058 RESID 132 (R): CA 55.558 55.558 55.131 0.427 RESID 132 (R): CB 32.679 32.679 33.378 -0.699 RESID 132 (R): H 9.525 9.525 8.598 0.927 RESID 133 (V): N 124.107 124.107 119.938 4.169 RESID 133 (V): HA 4.107 4.107 4.255 -0.148 RESID 133 (V): C 172.805 172.805 175.907 -3.102 RESID 133 (V): CA 62.477 62.477 61.193 1.284 RESID 133 (V): CB 32.405 32.405 32.749 -0.344 RESID 133 (V): H 8.669 8.669 8.765 -0.096 RESID 134 (R): N 123.782 123.782 126.191 -2.409 RESID 134 (R): HA 3.624 3.624 4.627 -1.003 RESID 134 (R): C 174.964 174.964 175.105 -0.141 RESID 134 (R): CA 53.914 53.914 53.605 0.309 RESID 134 (R): CB 32.063 32.063 29.483 2.580 RESID 134 (R): H 8.822 8.822 9.051 -0.229 RESID 135 (I): N 122.618 122.618 126.131 -3.513 RESID 135 (I): HA 4.300 4.300 4.291 0.009 RESID 135 (I): C 175.809 175.809 175.616 0.193 RESID 135 (I): CA 60.627 60.627 60.578 0.049 RESID 135 (I): CB 38.433 38.433 38.280 0.153 RESID 135 (I): H 8.532 8.532 7.859 0.673 RESID 136 (G): N 116.268 116.268 116.804 -0.536 RESID 136 (G): C 175.302 175.302 175.209 0.093 RESID 136 (G): CA 48.434 48.434 45.300 3.134 RESID 136 (G): H 9.240 9.240 8.869 0.371 RESID 137 (V): N 111.669 111.669 121.594 -9.925 RESID 137 (V): HA 5.195 5.195 4.590 0.605 RESID 137 (V): C 176.691 176.691 175.916 0.775 RESID 137 (V): CA 60.216 60.216 59.822 0.394 RESID 137 (V): CB 33.844 33.844 32.614 1.230 RESID 137 (V): H 8.370 8.370 8.005 0.365 RESID 138 (G): N 111.577 111.577 109.538 2.039 RESID 138 (G): C 169.895 169.895 172.642 -2.747 RESID 138 (G): CA 45.489 45.489 45.039 0.449 RESID 138 (G): H 8.524 8.524 8.258 0.266 RESID 139 (R): N 112.983 112.983 118.867 -5.884 RESID 139 (R): HA 4.385 4.385 4.807 -0.422 RESID 139 (R): C 175.133 175.133 173.500 1.633 RESID 139 (R): CA 53.161 53.161 52.477 0.684 RESID 139 (R): CB 29.666 29.666 30.937 -1.271 RESID 139 (R): H 7.603 7.603 8.524 -0.921 RESID 141 (P): HA 4.633 4.633 4.491 0.142 RESID 141 (P): C 176.503 176.503 176.696 -0.193 RESID 141 (P): CA 62.956 62.956 62.492 0.465 RESID 141 (P): CB 32.953 32.953 30.633 2.320 RESID 142 (G): N 107.144 107.144 109.994 -2.850 RESID 142 (G): C 175.076 175.076 174.432 0.644 RESID 142 (G): CA 44.530 44.530 44.095 0.435 RESID 142 (G): H 8.228 8.228 7.509 0.719 RESID 143 (R): HA 4.265 4.265 4.494 -0.229 RESID 143 (R): C 175.848 175.848 176.507 -0.659 RESID 143 (R): CA 55.421 55.421 56.269 -0.848 RESID 143 (R): CB 29.118 29.118 30.480 -1.361 RESID 144 (K): N 121.850 121.850 120.715 1.135 RESID 144 (K): HA 4.059 4.059 4.496 -0.437 RESID 144 (K): C 175.152 175.152 175.768 -0.616 RESID 144 (K): CA 56.312 56.312 55.241 1.071 RESID 144 (K): CB 32.611 32.611 33.041 -0.430 RESID 144 (K): H 7.542 7.542 7.852 -0.310 RESID 145 (D): N 126.413 126.413 122.017 4.396 RESID 145 (D): HA 4.703 4.703 4.754 -0.051 RESID 145 (D): C 176.208 176.208 176.585 -0.377 RESID 145 (D): CA 52.339 52.339 52.525 -0.186 RESID 145 (D): CB 42.406 42.406 42.176 0.230 RESID 145 (D): H 8.507 8.507 8.565 -0.058 RESID 146 (P): HA 4.673 4.673 4.648 0.025 RESID 146 (P): C 177.555 177.555 177.724 -0.169 RESID 146 (P): CA 65.628 65.628 64.724 0.904 RESID 146 (P): CB 32.542 32.542 31.646 0.896 RESID 147 (A): N 119.068 119.068 121.380 -2.312 RESID 147 (A): HA 3.996 3.996 4.004 -0.008 RESID 147 (A): C 179.236 179.236 178.713 0.523 RESID 147 (A): CA 54.599 54.599 54.571 0.028 RESID 147 (A): CB 18.363 18.363 18.337 0.026 RESID 147 (A): H 8.161 8.161 8.350 -0.189 RESID 148 (A): N 118.488 118.488 118.660 -0.172 RESID 148 (A): HA 4.167 4.167 4.282 -0.115 RESID 148 (A): C 180.397 180.397 179.448 0.949 RESID 148 (A): CA 54.188 54.188 53.635 0.553 RESID 148 (A): CB 18.774 18.774 19.250 -0.476 RESID 148 (A): H 7.210 7.210 7.867 -0.657 RESID 149 (F): N 118.247 118.247 117.668 0.579 RESID 149 (F): HA 4.138 4.138 4.554 -0.416 RESID 149 (F): C 178.080 178.080 178.083 -0.003 RESID 149 (F): CA 60.353 60.353 59.925 0.428 RESID 149 (F): CB 40.831 40.831 39.174 1.657 RESID 149 (F): H 8.099 8.099 7.618 0.481 RESID 150 (V): N 107.786 107.786 121.066 -13.280 RESID 150 (V): HA 3.837 3.837 4.052 -0.215 RESID 150 (V): C 174.757 174.757 176.471 -1.714 RESID 150 (V): CA 63.847 63.847 65.669 -1.822 RESID 150 (V): CB 30.762 30.762 31.639 -0.877 RESID 150 (V): H 7.587 7.587 8.472 -0.885 RESID 151 (L): N 118.783 118.783 114.405 4.378 RESID 151 (L): HA 4.475 4.475 4.458 0.017 RESID 151 (L): C 174.926 174.926 175.273 -0.347 RESID 151 (L): CA 53.709 53.709 54.728 -1.019 RESID 151 (L): CB 41.036 41.036 42.084 -1.048 RESID 151 (L): H 6.914 6.914 7.458 -0.544 RESID 152 (E): N 118.356 118.356 115.663 2.693 RESID 152 (E): HA 4.325 4.325 4.584 -0.259 RESID 152 (E): C 175.752 175.752 174.142 1.610 RESID 152 (E): CA 54.599 54.599 55.965 -1.366 RESID 152 (E): CB 31.995 31.995 31.563 0.432 RESID 152 (E): H 6.823 6.823 7.516 -0.693 RESID 153 (N): N 116.805 116.805 122.091 -5.286 RESID 153 (N): HA 4.603 4.603 4.845 -0.242 RESID 153 (N): C 175.734 175.734 172.940 2.794 RESID 153 (N): CA 52.750 52.750 53.516 -0.766 RESID 153 (N): CB 38.844 38.844 41.553 -2.709 RESID 153 (N): H 8.064 8.064 8.523 -0.459 RESID 154 (F): N 116.744 116.744 118.837 -2.093 RESID 154 (F): HA 4.325 4.325 5.181 -0.856 RESID 154 (F): C 177.142 177.142 173.725 3.417 RESID 154 (F): CA 60.148 60.148 56.757 3.391 RESID 154 (F): CB 38.776 38.776 40.235 -1.459 RESID 154 (F): H 7.410 7.410 8.114 -0.704 RESID 155 (T): N 113.714 113.714 118.102 -4.388 RESID 155 (T): HA 4.691 4.691 4.542 0.149 RESID 155 (T): C 174.870 174.870 174.513 0.357 RESID 155 (T): CA 61.648 61.648 59.633 2.015 RESID 155 (T): CB 70.697 70.697 70.266 0.431 RESID 155 (T): H 9.356 9.356 9.236 0.120 RESID 156 (A): N 122.937 122.937 122.654 0.283 RESID 156 (A): HA 4.339 4.339 4.267 0.072 RESID 156 (A): C 180.132 180.132 179.014 1.118 RESID 156 (A): CA 56.106 56.106 54.096 2.010 RESID 156 (A): CB 17.952 17.952 18.129 -0.177 RESID 156 (A): H 8.931 8.931 8.479 0.452 RESID 157 (A): N 118.892 118.892 121.331 -2.439 RESID 157 (A): HA 4.167 4.167 4.089 0.078 RESID 157 (A): C 181.009 181.009 179.208 1.801 RESID 157 (A): CA 54.668 54.668 54.539 0.129 RESID 157 (A): CB 18.500 18.500 18.198 0.302 RESID 157 (A): H 8.248 8.248 8.060 0.188 RESID 158 (E): N 118.304 118.304 118.485 -0.181 RESID 158 (E): HA 3.778 3.778 3.477 0.301 RESID 158 (E): C 179.920 179.920 179.180 0.740 RESID 158 (E): CA 58.298 58.298 59.182 -0.884 RESID 158 (E): CB 30.762 30.762 28.537 2.225 RESID 158 (E): H 7.486 7.486 8.380 -0.894 RESID 159 (R): N 118.363 118.363 118.286 0.077 RESID 159 (R): HA 3.703 3.703 4.055 -0.352 RESID 159 (R): C 177.793 177.793 177.404 0.389 RESID 159 (R): CA 59.763 59.763 58.161 1.602 RESID 159 (R): CB 30.419 30.419 29.288 1.131 RESID 159 (R): H 9.117 9.117 7.803 1.314 RESID 160 (A): N 118.334 118.334 119.801 -1.467 RESID 160 (A): HA 4.182 4.182 4.327 -0.145 RESID 160 (A): C 178.512 178.512 178.682 -0.170 RESID 160 (A): CA 54.325 54.325 54.202 0.124 RESID 160 (A): CB 18.774 18.774 19.337 -0.562 RESID 160 (A): H 7.227 7.227 7.515 -0.288 RESID 161 (E): N 114.910 114.910 115.760 -0.850 RESID 161 (E): HA 4.543 4.543 4.608 -0.065 RESID 161 (E): C 177.085 177.085 178.539 -1.454 RESID 161 (E): CA 56.243 56.243 55.833 0.410 RESID 161 (E): CB 31.926 31.926 30.370 1.556 RESID 161 (E): H 7.705 7.705 7.858 -0.153 RESID 162 (V): N 120.126 120.126 122.115 -1.989 RESID 162 (V): HA 4.153 4.153 3.804 0.349 RESID 162 (V): C 173.208 173.208 174.991 -1.783 RESID 162 (V): CA 68.779 68.779 69.157 -0.378 RESID 162 (V): CB 30.214 30.214 29.317 0.897 RESID 162 (V): H 7.509 7.509 7.961 -0.452 RESID 163 (P): HA 4.158 4.158 4.344 -0.186 RESID 163 (P): C 179.146 179.146 178.814 0.332 RESID 163 (P): CA 66.724 66.724 66.479 0.245 RESID 163 (P): CB 30.762 30.762 31.070 -0.308 RESID 164 (T): N 113.503 113.503 115.324 -1.821 RESID 164 (T): HA 4.295 4.295 4.037 0.258 RESID 164 (T): C 175.696 175.696 176.782 -1.086 RESID 164 (T): CA 66.244 66.244 67.495 -1.251 RESID 164 (T): CB 68.710 68.710 68.417 0.293 RESID 164 (T): H 7.260 7.260 8.021 -0.761 RESID 165 (I): N 124.266 124.266 121.405 2.861 RESID 165 (I): HA 3.725 3.725 3.754 -0.029 RESID 165 (I): C 177.949 177.949 177.622 0.327 RESID 165 (I): CA 65.148 65.148 65.329 -0.181 RESID 165 (I): CB 38.433 38.433 37.866 0.567 RESID 165 (I): H 7.781 7.781 8.059 -0.278 RESID 166 (V): N 117.723 117.723 120.381 -2.658 RESID 166 (V): HA 3.511 3.511 3.510 0.001 RESID 166 (V): C 178.062 178.062 177.947 0.115 RESID 166 (V): CA 66.792 66.792 67.622 -0.830 RESID 166 (V): CB 31.378 31.378 31.164 0.214 RESID 166 (V): H 8.605 8.605 8.199 0.406 RESID 167 (E): N 119.572 119.572 118.562 1.010 RESID 167 (E): HA 3.843 3.843 3.918 -0.075 RESID 167 (E): C 179.000 179.000 179.161 -0.161 RESID 167 (E): CA 59.805 59.805 59.875 -0.070 RESID 167 (E): CB 29.186 29.186 29.361 -0.175 RESID 167 (E): H 7.408 7.408 7.882 -0.474 RESID 168 (Q): N 118.334 118.334 118.623 -0.289 RESID 168 (Q): HA 3.967 3.967 4.099 -0.132 RESID 168 (Q): C 179.038 179.038 178.398 0.640 RESID 168 (Q): CA 59.463 59.463 58.192 1.271 RESID 168 (Q): CB 28.912 28.912 28.849 0.063 RESID 168 (Q): H 8.298 8.298 7.508 0.790 RESID 169 (A): N 123.008 123.008 123.258 -0.250 RESID 169 (A): HA 4.062 4.062 3.944 0.118 RESID 169 (A): C 180.408 180.408 179.635 0.773 RESID 169 (A): CA 55.216 55.216 55.301 -0.085 RESID 169 (A): CB 19.185 19.185 18.194 0.991 RESID 169 (A): H 9.106 9.106 8.664 0.442 RESID 170 (A): N 125.275 125.275 119.796 5.479 RESID 170 (A): HA 3.930 3.930 3.982 -0.052 RESID 170 (A): C 178.831 178.831 178.912 -0.081 RESID 170 (A): CA 55.969 55.969 54.853 1.116 RESID 170 (A): CB 17.130 17.130 18.396 -1.266 RESID 170 (A): H 8.364 8.364 7.850 0.514 RESID 171 (D): N 120.702 120.702 118.352 2.350 RESID 171 (D): HA 4.253 4.253 4.498 -0.245 RESID 171 (D): C 179.507 179.507 178.551 0.956 RESID 171 (D): CA 57.887 57.887 56.389 1.498 RESID 171 (D): CB 39.735 39.735 41.214 -1.479 RESID 171 (D): H 8.656 8.656 7.577 1.079 RESID 172 (A): N 122.759 122.759 122.176 0.583 RESID 172 (A): HA 3.940 3.940 4.216 -0.276 RESID 172 (A): C 178.137 178.137 179.887 -1.750 RESID 172 (A): CA 55.010 55.010 54.870 0.140 RESID 172 (A): CB 19.870 19.870 18.506 1.365 RESID 172 (A): H 9.380 9.380 8.450 0.930 RESID 173 (T): N 115.154 115.154 115.196 -0.042 RESID 173 (T): HA 4.430 4.430 3.898 0.532 RESID 173 (T): C 175.940 175.940 176.158 -0.218 RESID 173 (T): CA 68.162 68.162 66.991 1.171 RESID 173 (T): CB 68.162 68.162 68.276 -0.114 RESID 173 (T): H 7.811 7.811 8.329 -0.518 RESID 174 (E): N 118.915 118.915 121.003 -2.088 RESID 174 (E): HA 3.644 3.644 4.095 -0.451 RESID 174 (E): C 178.475 178.475 178.639 -0.164 RESID 174 (E): CA 61.381 61.381 59.028 2.353 RESID 174 (E): CB 30.214 30.214 29.486 0.728 RESID 174 (E): H 7.832 7.832 7.588 0.244 RESID 175 (L): N 119.457 119.457 120.213 -0.756 RESID 175 (L): HA 3.949 3.949 4.161 -0.212 RESID 175 (L): C 178.268 178.268 178.354 -0.086 RESID 175 (L): CA 58.230 58.230 57.495 0.735 RESID 175 (L): CB 42.475 42.475 41.889 0.586 RESID 175 (L): H 8.144 8.144 7.920 0.224 RESID 176 (L): N 120.413 120.413 119.557 0.856 RESID 176 (L): HA 3.591 3.591 4.314 -0.723 RESID 176 (L): C 177.799 177.799 179.105 -1.306 RESID 176 (L): CA 58.093 58.093 58.362 -0.269 RESID 176 (L): CB 41.721 41.721 41.789 -0.069 RESID 176 (L): H 7.970 7.970 7.288 0.682 RESID 177 (I): N 115.277 115.277 116.861 -1.584 RESID 177 (I): HA 3.927 3.927 3.704 0.223 RESID 177 (I): C 177.123 177.123 177.231 -0.108 RESID 177 (I): CA 65.148 65.148 63.919 1.229 RESID 177 (I): CB 38.433 38.433 37.377 1.056 RESID 177 (I): H 7.576 7.576 7.330 0.246 RESID 178 (A): N 118.887 118.887 121.059 -2.172 RESID 178 (A): HA 5.021 5.021 4.075 0.946 RESID 178 (A): C 179.901 179.901 178.455 1.446 RESID 178 (A): CA 54.668 54.668 54.605 0.063 RESID 178 (A): CB 20.624 20.624 19.131 1.493 RESID 178 (A): H 8.237 8.237 7.596 0.641 RESID 179 (Q): N 112.225 112.225 115.802 -3.577 RESID 179 (Q): HA 4.440 4.440 4.599 -0.159 RESID 179 (Q): C 177.254 177.254 176.332 0.922 RESID 179 (Q): CA 55.627 55.627 55.782 -0.155 RESID 179 (Q): CB 30.762 30.762 32.425 -1.663 RESID 179 (Q): H 8.646 8.646 8.435 0.211 RESID 180 (G): N 109.528 109.528 106.792 2.736 RESID 180 (G): C 173.095 173.095 173.668 -0.573 RESID 180 (G): CA 43.845 43.845 45.464 -1.619 RESID 180 (G): H 7.811 7.811 7.558 0.253 RESID 181 (L): HA 3.712 3.712 4.800 -1.088 RESID 181 (L): C 177.257 177.257 177.619 -0.362 RESID 181 (L): CA 59.463 59.463 56.672 2.791 RESID 181 (L): CB 42.612 42.612 42.310 0.301 RESID 182 (E): N 116.836 116.836 122.095 -5.259 RESID 182 (E): HA 4.227 4.227 4.185 0.042 RESID 182 (E): C 176.406 176.406 176.044 0.362 RESID 182 (E): CA 61.723 61.723 60.368 1.355 RESID 182 (E): CB 26.720 26.720 26.815 -0.095 RESID 182 (E): H 8.909 8.909 8.651 0.258 RESID 183 (P): HA 4.237 4.237 4.471 -0.234 RESID 183 (P): C 179.992 179.992 177.530 2.462 RESID 183 (P): CA 65.217 65.217 64.665 0.552 RESID 183 (P): CB 31.173 31.173 31.156 0.017 RESID 184 (A): N 118.151 118.151 121.318 -3.167 RESID 184 (A): HA 3.835 3.835 4.084 -0.249 RESID 184 (A): C 179.526 179.526 179.495 0.031 RESID 184 (A): CA 55.490 55.490 55.111 0.379 RESID 184 (A): CB 18.158 18.158 18.373 -0.215 RESID 184 (A): H 7.350 7.350 8.051 -0.701 RESID 185 (Q): N 118.148 118.148 115.842 2.306 RESID 185 (Q): HA 3.006 3.006 4.045 -1.039 RESID 185 (Q): C 177.555 177.555 177.347 0.208 RESID 185 (Q): CA 58.983 58.983 58.306 0.677 RESID 185 (Q): CB 28.775 28.775 28.490 0.285 RESID 185 (Q): H 8.848 8.848 8.596 0.252 RESID 186 (N): N 115.032 115.032 117.546 -2.514 RESID 186 (N): HA 4.161 4.161 4.633 -0.472 RESID 186 (N): C 177.160 177.160 177.248 -0.088 RESID 186 (N): CA 56.038 56.038 56.057 -0.019 RESID 186 (N): CB 38.228 38.228 38.447 -0.219 RESID 186 (N): H 7.537 7.537 7.514 0.023 RESID 187 (T): N 114.421 114.421 115.574 -1.153 RESID 187 (T): HA 3.864 3.864 4.458 -0.594 RESID 187 (T): C 174.739 174.739 177.010 -2.271 RESID 187 (T): CA 65.422 65.422 65.658 -0.236 RESID 187 (T): CB 69.532 69.532 68.911 0.621 RESID 187 (T): H 7.120 7.120 7.812 -0.692 RESID 188 (V): N 119.580 119.580 115.647 3.933 RESID 188 (V): HA 4.385 4.385 4.131 0.254 RESID 188 (V): C 178.043 178.043 175.922 2.121 RESID 188 (V): CA 64.326 64.326 64.612 -0.286 RESID 188 (V): CB 31.858 31.858 31.406 0.452 RESID 188 (V): H 8.333 8.333 7.921 0.412 RESID 189 (H): N 115.949 115.949 119.395 -3.446 RESID 189 (H): HA 4.670 4.670 4.764 -0.094 RESID 189 (H): C 175.114 175.114 175.879 -0.765 RESID 189 (H): CA 56.312 56.312 57.757 -1.445 RESID 189 (H): CB 27.474 27.474 31.483 -4.009 RESID 189 (H): H 8.674 8.674 7.528 1.146 RESID 190 (A): N 120.346 120.346 121.930 -1.584 RESID 190 (A): HA 4.584 4.584 4.240 0.344 RESID 190 (A): C 177.906 177.906 177.005 0.901 RESID 190 (A): CA 51.791 51.791 53.319 -1.528 RESID 190 (A): CB 19.665 19.665 19.322 0.343 RESID 190 (A): H 6.983 6.983 8.304 -1.321 N HA C CA CB H RESID 3 (E): -7.986 -0.410 1.445 0.339 2.088 -0.967 RESID 4 (P): ----- 0.291 -2.070 -0.510 2.336 ----- RESID 5 (L): -3.495 -0.164 -1.558 0.709 3.014 -0.077 RESID 6 (L): -1.754 0.526 -1.690 -0.652 2.534 -0.525 RESID 7 (V): -0.324 0.544 -0.737 -1.482 0.492 0.523 RESID 8 (V): -2.191 0.670 0.441 -1.023 3.662 0.610 RESID 9 (G): -2.064 ----- -1.419 1.037 ----- 0.623 RESID 10 (L): -4.673 0.387 -1.291 -1.151 1.978 -1.100 RESID 11 (G): -3.053 ----- -2.703 0.610 ----- -0.870 RESID 12 (N): -0.583 -0.132 0.178 -0.734 2.728 0.711 RESID 13 (P): ----- -0.543 -0.070 0.024 -0.877 ----- RESID 14 (G): 2.873 ----- 1.405 3.233 ----- 0.055 RESID 16 (T): ----- 0.545 -0.162 -0.157 1.378 ----- RESID 17 (Y): -4.339 0.081 0.414 -1.584 1.055 -1.247 RESID 18 (A): 1.880 0.063 0.735 2.352 1.705 -0.862 RESID 19 (K): -4.129 0.237 -0.223 0.607 -0.140 1.109 RESID 20 (T): -2.251 -0.444 0.169 0.722 1.827 -0.060 RESID 21 (R): -1.495 -0.624 0.828 4.157 0.391 -1.621 RESID 22 (H): -1.092 -0.843 -1.869 -2.465 -1.006 0.657 RESID 23 (N): -2.079 -0.099 1.011 0.322 0.434 -0.045 RESID 24 (L): 4.896 0.048 0.347 1.561 3.087 0.433 RESID 25 (G): -4.357 ----- 0.830 1.443 ----- 1.010 RESID 26 (F): 0.060 0.033 0.478 -2.598 -2.059 -0.866 RESID 27 (M): -0.281 0.263 1.349 1.911 1.980 -0.053 RESID 28 (V): 0.046 -0.042 0.132 -0.600 1.147 0.035 RESID 29 (A): 1.756 0.109 -0.542 0.969 -0.557 0.773 RESID 30 (D): -0.377 0.163 1.867 0.837 -1.318 0.654 RESID 31 (V): 5.815 -0.039 2.441 0.755 0.339 -0.136 RESID 32 (L): 4.870 -0.545 -0.236 1.036 2.132 1.380 RESID 33 (A): 0.089 -0.517 0.021 0.688 0.370 1.064 RESID 34 (G): 0.032 ----- 0.092 0.644 ----- -0.476 RESID 35 (R): 1.126 -0.066 0.896 1.838 -0.037 0.403 RESID 36 (I): 3.417 -0.291 0.707 3.234 0.230 0.390 RESID 37 (G): -2.616 ----- -0.068 0.385 ----- 0.659 RESID 38 (S): -2.200 -0.145 -1.073 -1.013 -0.231 -0.644 RESID 39 (A): -1.479 -0.285 2.183 -0.994 -1.002 -0.384 RESID 40 (F): 0.398 -1.354 2.100 4.135 -0.538 0.204 RESID 41 (K): 2.119 0.012 1.361 0.245 0.879 0.058 RESID 42 (V): 0.837 -0.299 -0.170 1.381 -0.021 0.075 RESID 43 (H): 4.542 -0.185 1.090 0.740 -1.654 0.318 RESID 45 (K): ----- -0.432 0.966 1.563 -0.775 ----- RESID 46 (S): -3.188 -0.223 -0.952 0.326 1.321 -0.700 RESID 47 (G): 4.700 ----- -0.049 0.272 ----- 0.488 RESID 48 (A): -4.188 -0.193 -0.166 0.605 0.065 -0.381 RESID 49 (E): -10.046 0.013 0.807 -0.180 0.987 -0.446 RESID 50 (V): -7.656 0.826 1.235 -0.264 2.457 -0.080 RESID 51 (V): -1.461 -0.539 -0.823 1.066 1.987 1.057 RESID 52 (T): -9.635 0.425 -0.787 -3.514 1.165 -0.313 RESID 53 (G): -4.675 ----- -0.767 0.858 ----- -0.129 RESID 54 (R): 1.112 0.109 0.854 -0.259 -0.432 0.054 RESID 55 (L): -0.225 -0.267 -1.943 -0.428 1.633 0.511 RESID 56 (A): 2.310 -0.053 0.065 -0.464 -0.479 0.309 RESID 57 (G): -0.439 ----- -0.146 0.824 ----- 0.291 RESID 58 (T): 0.010 -0.262 -1.166 0.216 0.913 0.146 RESID 59 (S): 1.374 -0.190 -0.468 0.459 -0.369 0.198 RESID 60 (V): 1.967 0.144 0.738 -0.505 1.175 -0.212 RESID 61 (V): 1.310 -0.085 -1.032 1.206 1.024 -0.475 RESID 62 (L): -1.496 0.835 0.583 -0.789 2.645 1.390 RESID 63 (A): -2.657 0.175 -0.068 0.434 2.378 1.190 RESID 64 (K): 0.588 -0.271 0.649 0.272 1.597 0.379 RESID 65 (P): ----- -0.043 -1.673 -0.488 0.659 ----- RESID 66 (R): 0.728 -0.290 -0.266 -1.051 0.101 0.107 RESID 67 (C): -1.572 0.123 -2.263 -1.494 0.540 -0.303 RESID 68 (Y): -3.176 -0.162 0.761 2.812 -0.066 0.498 RESID 69 (M): 2.145 0.205 -2.752 -0.308 0.960 -0.346 RESID 70 (N): ----- -0.205 -1.285 -0.801 -1.099 ----- RESID 71 (E): -0.290 0.316 -1.066 -0.642 2.426 0.004 RESID 72 (S): -0.756 0.522 1.213 3.039 1.083 0.048 RESID 73 (G): 1.452 ----- -1.943 1.621 ----- 1.515 RESID 74 (R): -0.718 -0.209 -1.078 1.491 0.094 0.665 RESID 75 (Q): -5.523 0.409 -2.142 -0.677 0.529 -0.323 RESID 76 (V): ----- -0.607 -0.990 2.491 1.134 ----- RESID 77 (G): -4.875 ----- 2.354 -0.175 ----- 0.470 RESID 78 (P): ----- 0.212 1.156 0.057 0.923 ----- RESID 79 (L): 0.147 -0.143 -0.423 0.647 1.388 -0.143 RESID 80 (A): 0.891 0.241 0.675 0.224 -0.694 0.023 RESID 81 (K): -0.266 0.122 2.358 0.993 0.693 0.254 RESID 82 (F): 3.394 -0.221 -0.550 0.798 0.017 1.245 RESID 83 (Y): 0.659 -0.207 -2.962 2.459 0.931 0.483 RESID 84 (S): 0.033 -0.245 -0.555 -1.041 -0.956 -0.139 RESID 85 (V): 1.590 -0.627 0.454 0.977 1.121 0.702 RESID 89 (Q): ----- -0.022 4.782 0.596 1.979 ----- RESID 90 (I): 4.601 -1.225 0.220 1.375 -2.248 0.262 RESID 91 (V): 3.680 -0.537 -0.220 0.764 -0.649 0.566 RESID 92 (V): -3.632 -0.754 -0.499 0.262 1.213 0.119 RESID 93 (I): 0.379 0.620 1.285 0.875 1.353 0.383 RESID 94 (H): -6.907 0.526 -1.527 -1.378 -0.961 0.498 RESID 95 (D): -4.807 0.316 1.649 -1.021 -0.130 2.474 RESID 96 (E): 4.079 0.479 -1.818 0.406 3.524 0.243 RESID 97 (L): 6.819 0.140 0.501 -0.015 1.655 0.168 RESID 98 (D): -2.292 -0.041 -0.884 0.096 -0.488 0.607 RESID 99 (I): -4.095 -0.354 -0.898 0.665 1.550 -0.438 RESID 100 (D): -4.074 -0.205 -0.925 -0.237 -0.675 -0.427 RESID 101 (F): 3.421 -1.128 -0.224 1.450 0.133 0.372 RESID 102 (G): 4.880 ----- -0.795 -0.073 ----- 0.110 RESID 103 (R): -3.897 -0.314 0.527 0.531 -1.020 -0.338 RESID 104 (I): 6.053 -0.099 1.526 0.468 -0.518 0.694 RESID 105 (R): 6.407 0.138 0.428 -2.711 1.052 0.131 RESID 106 (L): 2.590 0.822 2.250 -1.487 1.500 2.717 RESID 107 (K): ----- -0.603 0.474 1.287 2.816 ----- RESID 108 (L): 0.995 0.243 0.213 -1.023 0.425 -0.116 RESID 109 (G): 1.677 ----- -1.295 -0.227 ----- -0.208 RESID 110 (G): -3.292 ----- 0.428 0.024 ----- -0.604 RESID 111 (G): 9.307 ----- -1.459 -0.151 ----- -0.268 RESID 112 (E): ----- 0.511 0.003 -1.001 -0.182 ----- RESID 113 (G): -4.238 ----- 0.083 1.177 ----- 0.532 RESID 114 (G): -2.094 ----- -1.181 -0.201 ----- 0.897 RESID 115 (H): 5.466 0.775 -0.139 -0.911 4.219 -0.703 RESID 116 (N): ----- -0.089 0.636 0.069 -1.395 ----- RESID 117 (G): 6.437 ----- -1.031 0.458 ----- 0.675 RESID 118 (L): 1.629 -0.145 0.450 1.362 0.790 0.470 RESID 119 (R): -2.895 0.096 0.233 1.177 1.124 -0.581 RESID 120 (S): -2.156 -0.002 1.758 -0.722 0.535 -0.456 RESID 121 (V): -1.183 -0.408 -0.876 2.070 0.209 0.753 RESID 122 (A): -1.158 0.505 1.424 -0.201 0.601 0.292 RESID 123 (S): -0.503 -0.106 0.952 -0.265 -0.180 -0.060 RESID 124 (A): -0.361 -0.177 1.432 0.664 0.996 0.455 RESID 125 (L): -2.258 0.070 0.731 -0.245 0.083 0.471 RESID 126 (G): 1.660 ----- -0.651 0.773 ----- -0.089 RESID 127 (T): -1.357 -0.222 -2.049 -0.019 -2.308 -0.112 RESID 128 (K): 1.731 -0.082 2.920 0.983 0.466 -0.042 RESID 129 (N): 7.533 -0.005 -2.853 0.366 -0.286 0.915 RESID 131 (H): ----- 0.141 2.005 4.763 -0.764 ----- RESID 132 (R): -1.750 0.806 1.058 0.427 -0.699 0.927 RESID 133 (V): 4.169 -0.148 -3.102 1.284 -0.344 -0.096 RESID 134 (R): -2.409 -1.003 -0.141 0.309 2.580 -0.229 RESID 135 (I): -3.513 0.009 0.193 0.049 0.153 0.673 RESID 136 (G): -0.536 ----- 0.093 3.134 ----- 0.371 RESID 137 (V): -9.925 0.605 0.775 0.394 1.230 0.365 RESID 138 (G): 2.039 ----- -2.747 0.449 ----- 0.266 RESID 139 (R): -5.884 -0.422 1.633 0.684 -1.271 -0.921 RESID 141 (P): ----- 0.142 -0.193 0.465 2.320 ----- RESID 142 (G): -2.850 ----- 0.644 0.435 ----- 0.719 RESID 143 (R): ----- -0.229 -0.659 -0.848 -1.361 ----- RESID 144 (K): 1.135 -0.437 -0.616 1.071 -0.430 -0.310 RESID 145 (D): 4.396 -0.051 -0.377 -0.186 0.230 -0.058 RESID 146 (P): ----- 0.025 -0.169 0.904 0.896 ----- RESID 147 (A): -2.312 -0.008 0.523 0.028 0.026 -0.189 RESID 148 (A): -0.172 -0.115 0.949 0.553 -0.476 -0.657 RESID 149 (F): 0.579 -0.416 -0.003 0.428 1.657 0.481 RESID 150 (V): -13.280 -0.215 -1.714 -1.822 -0.877 -0.885 RESID 151 (L): 4.378 0.017 -0.347 -1.019 -1.048 -0.544 RESID 152 (E): 2.693 -0.259 1.610 -1.366 0.432 -0.693 RESID 153 (N): -5.286 -0.242 2.794 -0.766 -2.709 -0.459 RESID 154 (F): -2.093 -0.856 3.417 3.391 -1.459 -0.704 RESID 155 (T): -4.388 0.149 0.357 2.015 0.431 0.120 RESID 156 (A): 0.283 0.072 1.118 2.010 -0.177 0.452 RESID 157 (A): -2.439 0.078 1.801 0.129 0.302 0.188 RESID 158 (E): -0.181 0.301 0.740 -0.884 2.225 -0.894 RESID 159 (R): 0.077 -0.352 0.389 1.602 1.131 1.314 RESID 160 (A): -1.467 -0.145 -0.170 0.124 -0.562 -0.288 RESID 161 (E): -0.850 -0.065 -1.454 0.410 1.556 -0.153 RESID 162 (V): -1.989 0.349 -1.783 -0.378 0.897 -0.452 RESID 163 (P): ----- -0.186 0.332 0.245 -0.308 ----- RESID 164 (T): -1.821 0.258 -1.086 -1.251 0.293 -0.761 RESID 165 (I): 2.861 -0.029 0.327 -0.181 0.567 -0.278 RESID 166 (V): -2.658 0.001 0.115 -0.830 0.214 0.406 RESID 167 (E): 1.010 -0.075 -0.161 -0.070 -0.175 -0.474 RESID 168 (Q): -0.289 -0.132 0.640 1.271 0.063 0.790 RESID 169 (A): -0.250 0.118 0.773 -0.085 0.991 0.442 RESID 170 (A): 5.479 -0.052 -0.081 1.116 -1.266 0.514 RESID 171 (D): 2.350 -0.245 0.956 1.498 -1.479 1.079 RESID 172 (A): 0.583 -0.276 -1.750 0.140 1.365 0.930 RESID 173 (T): -0.042 0.532 -0.218 1.171 -0.114 -0.518 RESID 174 (E): -2.088 -0.451 -0.164 2.353 0.728 0.244 RESID 175 (L): -0.756 -0.212 -0.086 0.735 0.586 0.224 RESID 176 (L): 0.856 -0.723 -1.306 -0.269 -0.069 0.682 RESID 177 (I): -1.584 0.223 -0.108 1.229 1.056 0.246 RESID 178 (A): -2.172 0.946 1.446 0.063 1.493 0.641 RESID 179 (Q): -3.577 -0.159 0.922 -0.155 -1.663 0.211 RESID 180 (G): 2.736 ----- -0.573 -1.619 ----- 0.253 RESID 181 (L): ----- -1.088 -0.362 2.791 0.301 ----- RESID 182 (E): -5.259 0.042 0.362 1.355 -0.095 0.258 RESID 183 (P): ----- -0.234 2.462 0.552 0.017 ----- RESID 184 (A): -3.167 -0.249 0.031 0.379 -0.215 -0.701 RESID 185 (Q): 2.306 -1.039 0.208 0.677 0.285 0.252 RESID 186 (N): -2.514 -0.472 -0.088 -0.019 -0.219 0.023 RESID 187 (T): -1.153 -0.594 -2.271 -0.236 0.621 -0.692 RESID 188 (V): 3.933 0.254 2.121 -0.286 0.452 0.412 RESID 189 (H): -3.446 -0.094 -0.765 -1.445 -4.009 1.146 RESID 190 (A): -1.584 0.344 0.901 -1.528 0.343 -1.321 DATA CS_STAT_INFO N RMS: 3.558 ppm Count: 163 Average Difference: 0.494 +/- 3.535 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 205 Average Difference: 0.079 +/- 0.455 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 182 Average Difference: -0.028 +/- 1.309 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 182 Average Difference: -0.358 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 159 Average Difference: -0.450 +/- 1.294 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 163 Average Difference: -0.137 +/- 0.652 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 127.463 -2.280 RESID 2 (A): HA 4.177 4.177 4.602 -0.425 RESID 2 (A): C 174.029 174.029 176.570 -2.541 RESID 2 (A): CA 51.859 51.859 51.709 0.150 RESID 2 (A): CB 19.596 19.596 20.162 -0.566 RESID 2 (A): H 8.096 8.096 8.456 -0.360 RESID 3 (E): N 113.075 113.075 119.392 -6.317 RESID 3 (E): HA 4.199 4.199 4.515 -0.316 RESID 3 (E): C 175.812 175.812 174.261 1.551 RESID 3 (E): CA 53.503 53.503 53.975 -0.472 RESID 3 (E): CB 31.584 31.584 29.630 1.954 RESID 3 (E): H 7.483 7.483 8.262 -0.779 RESID 4 (P): HA 4.775 4.775 4.430 0.345 RESID 4 (P): C 174.213 174.213 176.096 -1.883 RESID 4 (P): CA 62.271 62.271 63.554 -1.283 RESID 4 (P): CB 34.529 34.529 31.900 2.629 RESID 5 (L): N 120.181 120.181 125.094 -4.913 RESID 5 (L): HA 4.300 4.300 4.502 -0.202 RESID 5 (L): C 174.926 174.926 176.148 -1.222 RESID 5 (L): CA 54.188 54.188 53.562 0.626 RESID 5 (L): CB 45.694 45.694 43.909 1.785 RESID 5 (L): H 7.953 7.953 7.953 0.000 RESID 6 (L): N 124.663 124.663 123.974 0.689 RESID 6 (L): HA 5.287 5.287 4.797 0.490 RESID 6 (L): C 173.293 173.293 175.264 -1.971 RESID 6 (L): CA 52.887 52.887 54.133 -1.246 RESID 6 (L): CB 45.694 45.694 42.909 2.785 RESID 6 (L): H 8.456 8.456 8.532 -0.076 RESID 7 (V): N 128.364 128.364 128.707 -0.343 RESID 7 (V): HA 4.999 4.999 4.948 0.051 RESID 7 (V): C 174.006 174.006 174.778 -0.772 RESID 7 (V): CA 60.353 60.353 61.024 -0.671 RESID 7 (V): CB 32.698 32.698 32.616 0.082 RESID 7 (V): H 9.456 9.456 9.200 0.256 RESID 8 (V): N 126.000 126.000 127.582 -1.582 RESID 8 (V): HA 5.054 5.054 5.193 -0.139 RESID 8 (V): C 175.433 175.433 175.041 0.392 RESID 8 (V): CA 59.737 59.737 59.937 -0.200 RESID 8 (V): CB 35.556 35.556 35.017 0.538 RESID 8 (V): H 9.571 9.571 8.271 1.300 RESID 9 (G): N 112.757 112.757 113.878 -1.121 RESID 9 (G): C 171.378 171.378 173.262 -1.884 RESID 9 (G): CA 44.804 44.804 43.660 1.144 RESID 9 (G): H 8.692 8.692 8.049 0.643 RESID 10 (L): N 119.466 119.466 122.808 -3.342 RESID 10 (L): HA 4.733 4.733 4.732 0.001 RESID 10 (L): C 175.715 175.715 175.894 -0.179 RESID 10 (L): CA 54.188 54.188 54.009 0.179 RESID 10 (L): CB 42.543 42.543 41.567 0.976 RESID 10 (L): H 7.147 7.147 7.666 -0.519 RESID 11 (G): N 109.192 109.192 108.407 0.785 RESID 11 (G): C 170.233 170.233 172.755 -2.522 RESID 11 (G): CA 44.393 44.393 45.237 -0.844 RESID 11 (G): H 7.281 7.281 8.103 -0.822 RESID 12 (N): N 115.701 115.701 117.710 -2.009 RESID 12 (N): HA 4.762 4.762 5.266 -0.504 RESID 12 (N): C 173.746 173.746 173.024 0.722 RESID 12 (N): CA 49.941 49.941 50.857 -0.916 RESID 12 (N): CB 41.516 41.516 39.870 1.645 RESID 12 (N): H 8.946 8.946 9.258 -0.312 RESID 13 (P): HA 4.415 4.415 3.977 0.438 RESID 13 (P): C 177.498 177.498 176.507 0.991 RESID 13 (P): CA 62.254 62.254 62.593 -0.339 RESID 13 (P): CB 31.926 31.926 30.753 1.173 RESID 14 (G): N 108.978 108.978 112.382 -3.404 RESID 14 (G): C 174.878 174.878 172.604 2.274 RESID 14 (G): CA 47.133 47.133 44.618 2.515 RESID 14 (G): H 8.464 8.464 7.475 0.989 RESID 16 (T): HA 4.265 4.265 4.092 0.173 RESID 16 (T): C 175.848 175.848 176.240 -0.392 RESID 16 (T): CA 65.148 65.148 64.784 0.364 RESID 16 (T): CB 68.505 68.505 68.118 0.387 RESID 17 (Y): N 117.133 117.133 121.907 -4.774 RESID 17 (Y): HA 4.656 4.656 4.612 0.045 RESID 17 (Y): C 177.649 177.649 177.769 -0.120 RESID 17 (Y): CA 58.367 58.367 58.101 0.266 RESID 17 (Y): CB 39.324 39.324 36.792 2.532 RESID 17 (Y): H 7.025 7.025 7.671 -0.646 RESID 18 (A): N 122.126 122.126 119.931 2.195 RESID 18 (A): HA 4.354 4.354 4.262 0.092 RESID 18 (A): C 178.212 178.212 177.739 0.473 RESID 18 (A): CA 55.627 55.627 53.451 2.176 RESID 18 (A): CB 19.939 19.939 18.382 1.557 RESID 18 (A): H 7.100 7.100 7.499 -0.399 RESID 19 (K): N 115.311 115.311 117.798 -2.487 RESID 19 (K): HA 4.683 4.683 4.408 0.275 RESID 19 (K): C 175.640 175.640 176.030 -0.390 RESID 19 (K): CA 54.942 54.942 55.380 -0.438 RESID 19 (K): CB 32.063 32.063 31.539 0.524 RESID 19 (K): H 8.648 8.648 7.466 1.182 RESID 20 (T): N 108.478 108.478 110.041 -1.563 RESID 20 (T): HA 4.392 4.392 4.803 -0.411 RESID 20 (T): C 175.752 175.752 175.772 -0.020 RESID 20 (T): CA 60.970 60.970 59.675 1.295 RESID 20 (T): CB 72.932 72.932 71.636 1.296 RESID 20 (T): H 7.349 7.349 7.462 -0.113 RESID 21 (R): N 117.638 117.638 122.068 -4.430 RESID 21 (R): HA 3.706 3.706 4.190 -0.484 RESID 21 (R): C 177.480 177.480 176.406 1.074 RESID 21 (R): CA 60.083 60.083 58.135 1.948 RESID 21 (R): CB 29.957 29.957 29.735 0.222 RESID 21 (R): H 7.011 7.011 9.029 -2.018 RESID 22 (H): N 115.074 115.074 116.821 -1.747 RESID 22 (H): HA 3.861 3.861 4.642 -0.781 RESID 22 (H): C 173.274 173.274 174.506 -1.232 RESID 22 (H): CA 53.434 53.434 57.238 -3.804 RESID 22 (H): CB 29.460 29.460 29.945 -0.485 RESID 22 (H): H 8.162 8.162 8.282 -0.120 RESID 23 (N): N 116.439 116.439 118.982 -2.543 RESID 23 (N): HA 4.785 4.785 4.861 -0.076 RESID 23 (N): C 177.104 177.104 176.757 0.347 RESID 23 (N): CA 53.024 53.024 51.783 1.241 RESID 23 (N): CB 38.776 38.776 38.117 0.659 RESID 23 (N): H 7.730 7.730 7.712 0.018 RESID 24 (L): N 123.226 123.226 120.261 2.965 RESID 24 (L): HA 4.346 4.346 4.243 0.103 RESID 24 (L): C 178.681 178.681 178.292 0.389 RESID 24 (L): CA 59.531 59.531 57.949 1.583 RESID 24 (L): CB 43.982 43.982 39.739 4.243 RESID 24 (L): H 7.939 7.939 7.270 0.669 RESID 25 (G): N 104.146 104.146 108.280 -4.134 RESID 25 (G): C 176.635 176.635 175.767 0.868 RESID 25 (G): CA 48.640 48.640 47.298 1.342 RESID 25 (G): H 9.209 9.209 8.095 1.114 RESID 26 (F): N 123.654 123.654 122.907 0.747 RESID 26 (F): HA 4.120 4.120 4.314 -0.195 RESID 26 (F): C 177.498 177.498 177.115 0.383 RESID 26 (F): CA 58.778 58.778 60.945 -2.167 RESID 26 (F): CB 37.269 37.269 39.614 -2.345 RESID 26 (F): H 7.089 7.089 7.589 -0.500 RESID 27 (M): N 117.508 117.508 118.143 -0.635 RESID 27 (M): HA 4.257 4.257 4.255 0.002 RESID 27 (M): C 179.977 179.977 178.443 1.534 RESID 27 (M): CA 59.839 59.839 56.848 2.991 RESID 27 (M): CB 33.377 33.377 31.958 1.419 RESID 27 (M): H 8.061 8.061 7.793 0.268 RESID 28 (V): N 119.068 119.068 120.111 -1.043 RESID 28 (V): HA 3.622 3.622 3.544 0.078 RESID 28 (V): C 177.818 177.818 177.370 0.448 RESID 28 (V): CA 65.970 65.970 66.747 -0.777 RESID 28 (V): CB 32.063 32.063 31.207 0.856 RESID 28 (V): H 8.325 8.325 8.908 -0.583 RESID 29 (A): N 123.327 123.327 121.140 2.187 RESID 29 (A): HA 4.028 4.028 3.917 0.111 RESID 29 (A): C 178.831 178.831 179.042 -0.211 RESID 29 (A): CA 56.038 56.038 55.191 0.847 RESID 29 (A): CB 17.473 17.473 18.029 -0.556 RESID 29 (A): H 8.647 8.647 7.628 1.019 RESID 30 (D): N 118.148 118.148 118.960 -0.812 RESID 30 (D): HA 4.679 4.679 4.311 0.368 RESID 30 (D): C 180.089 180.089 178.254 1.835 RESID 30 (D): CA 58.161 58.161 57.226 0.935 RESID 30 (D): CB 39.666 39.666 40.963 -1.297 RESID 30 (D): H 8.574 8.574 7.376 1.198 RESID 31 (V): N 123.410 123.410 118.225 5.185 RESID 31 (V): HA 3.795 3.795 3.664 0.131 RESID 31 (V): C 180.070 180.070 177.605 2.465 RESID 31 (V): CA 66.724 66.724 66.100 0.624 RESID 31 (V): CB 31.584 31.584 31.447 0.137 RESID 31 (V): H 7.482 7.482 8.172 -0.690 RESID 32 (L): N 121.772 121.772 119.748 2.024 RESID 32 (L): HA 3.866 3.866 3.931 -0.065 RESID 32 (L): C 178.249 178.249 178.995 -0.746 RESID 32 (L): CA 58.367 58.367 57.575 0.792 RESID 32 (L): CB 42.269 42.269 41.074 1.195 RESID 32 (L): H 8.785 8.785 7.846 0.939 RESID 33 (A): N 122.901 122.901 121.562 1.339 RESID 33 (A): HA 3.610 3.610 3.988 -0.378 RESID 33 (A): C 179.808 179.808 179.943 -0.135 RESID 33 (A): CA 55.832 55.832 55.088 0.744 RESID 33 (A): CB 18.569 18.569 18.055 0.514 RESID 33 (A): H 8.711 8.711 7.582 1.129 RESID 34 (G): N 105.309 105.309 105.470 -0.161 RESID 34 (G): C 176.184 176.184 176.453 -0.269 RESID 34 (G): CA 46.790 46.790 46.516 0.274 RESID 34 (G): H 7.665 7.665 8.235 -0.570 RESID 35 (R): N 121.117 121.117 119.859 1.258 RESID 35 (R): HA 4.115 4.115 4.175 -0.060 RESID 35 (R): C 178.812 178.812 178.016 0.796 RESID 35 (R): CA 59.394 59.394 57.658 1.736 RESID 35 (R): CB 29.666 29.666 29.862 -0.196 RESID 35 (R): H 7.623 7.623 7.495 0.128 RESID 36 (I): N 120.413 120.413 117.717 2.696 RESID 36 (I): HA 3.722 3.722 4.043 -0.321 RESID 36 (I): C 177.142 177.142 176.300 0.842 RESID 36 (I): CA 64.600 64.600 60.586 4.014 RESID 36 (I): CB 38.776 38.776 38.560 0.216 RESID 36 (I): H 7.950 7.950 7.660 0.290 RESID 37 (G): N 107.419 107.419 109.546 -2.127 RESID 37 (G): C 174.307 174.307 174.043 0.264 RESID 37 (G): CA 45.420 45.420 45.040 0.380 RESID 37 (G): H 8.305 8.305 7.563 0.742 RESID 38 (S): N 113.320 113.320 117.341 -4.021 RESID 38 (S): HA 4.683 4.683 4.780 -0.097 RESID 38 (S): C 171.472 171.472 172.682 -1.210 RESID 38 (S): CA 56.654 56.654 57.832 -1.178 RESID 38 (S): CB 66.244 66.244 65.480 0.764 RESID 38 (S): H 7.101 7.101 8.191 -1.090 RESID 39 (A): N 123.838 123.838 127.461 -3.623 RESID 39 (A): HA 4.402 4.402 4.686 -0.284 RESID 39 (A): C 177.708 177.708 175.692 2.016 RESID 39 (A): CA 50.695 50.695 52.416 -1.722 RESID 39 (A): CB 20.624 20.624 20.914 -0.290 RESID 39 (A): H 8.032 8.032 8.288 -0.256 RESID 40 (F): N 118.117 118.117 121.278 -3.161 RESID 40 (F): HA 4.039 4.039 5.219 -1.180 RESID 40 (F): C 176.672 176.672 174.118 2.554 RESID 40 (F): CA 59.942 59.942 57.537 2.405 RESID 40 (F): CB 40.694 40.694 40.873 -0.179 RESID 40 (F): H 8.066 8.066 8.652 -0.586 RESID 41 (K): N 120.915 120.915 118.534 2.381 RESID 41 (K): HA 4.762 4.762 4.549 0.213 RESID 41 (K): C 176.034 176.034 174.668 1.366 RESID 41 (K): CA 54.736 54.736 55.160 -0.424 RESID 41 (K): CB 36.310 36.310 34.603 1.707 RESID 41 (K): H 8.593 8.593 8.285 0.308 RESID 42 (V): N 123.504 123.504 121.295 2.209 RESID 42 (V): HA 3.832 3.832 4.245 -0.413 RESID 42 (V): C 175.377 175.377 175.352 0.025 RESID 42 (V): CA 64.874 64.874 63.403 1.471 RESID 42 (V): CB 31.926 31.926 32.120 -0.194 RESID 42 (V): H 8.707 8.707 8.292 0.415 RESID 43 (H): N 132.195 132.195 128.645 3.550 RESID 43 (H): HA 4.525 4.525 4.821 -0.296 RESID 43 (H): C 175.104 175.104 174.357 0.747 RESID 43 (H): CA 56.106 56.106 55.599 0.507 RESID 43 (H): CB 31.721 31.721 32.549 -0.828 RESID 43 (H): H 9.354 9.354 8.497 0.857 RESID 45 (K): HA 3.940 3.940 4.139 -0.199 RESID 45 (K): C 177.001 177.001 176.637 0.364 RESID 45 (K): CA 58.367 58.367 57.910 0.457 RESID 45 (K): CB 32.200 32.200 32.143 0.057 RESID 46 (S): N 111.577 111.577 112.971 -1.394 RESID 46 (S): HA 4.414 4.414 4.567 -0.153 RESID 46 (S): C 174.926 174.926 175.310 -0.384 RESID 46 (S): CA 60.011 60.011 58.017 1.994 RESID 46 (S): CB 65.354 65.354 63.221 2.133 RESID 46 (S): H 7.746 7.746 7.680 0.066 RESID 47 (G): N 112.402 112.402 110.194 2.208 RESID 47 (G): C 173.180 173.180 173.551 -0.371 RESID 47 (G): CA 45.215 45.215 44.736 0.479 RESID 47 (G): H 8.692 8.692 8.121 0.571 RESID 48 (A): N 120.322 120.322 122.868 -2.546 RESID 48 (A): HA 4.416 4.416 4.469 -0.053 RESID 48 (A): C 175.621 175.621 177.505 -1.884 RESID 48 (A): CA 51.585 51.585 51.421 0.164 RESID 48 (A): CB 19.802 19.802 20.046 -0.244 RESID 48 (A): H 7.740 7.740 8.293 -0.553 RESID 49 (E): N 116.907 116.907 118.860 -1.953 RESID 49 (E): HA 4.926 4.926 4.312 0.614 RESID 49 (E): C 176.184 176.184 174.922 1.262 RESID 49 (E): CA 55.558 55.558 57.081 -1.523 RESID 49 (E): CB 31.858 31.858 29.905 1.953 RESID 49 (E): H 8.262 8.262 8.228 0.034 RESID 50 (V): N 117.403 117.403 126.087 -8.684 RESID 50 (V): HA 5.840 5.840 4.763 1.077 RESID 50 (V): C 176.053 176.053 174.137 1.916 RESID 50 (V): CA 60.011 60.011 61.264 -1.253 RESID 50 (V): CB 38.091 38.091 35.042 3.049 RESID 50 (V): H 9.223 9.223 8.104 1.119 RESID 51 (V): N 125.278 125.278 125.725 -0.447 RESID 51 (V): HA 4.151 4.151 4.679 -0.528 RESID 51 (V): C 173.706 173.706 174.021 -0.315 RESID 51 (V): CA 61.449 61.449 59.956 1.493 RESID 51 (V): CB 35.899 35.899 34.310 1.589 RESID 51 (V): H 9.266 9.266 9.057 0.209 RESID 52 (T): N 115.674 115.674 124.975 -9.301 RESID 52 (T): HA 5.168 5.168 4.635 0.533 RESID 52 (T): C 173.669 173.669 174.322 -0.653 RESID 52 (T): CA 58.709 58.709 62.587 -3.878 RESID 52 (T): CB 70.628 70.628 68.783 1.845 RESID 52 (T): H 8.243 8.243 8.032 0.211 RESID 53 (G): N 108.122 108.122 112.213 -4.091 RESID 53 (G): C 170.721 170.721 171.839 -1.118 RESID 53 (G): CA 45.489 45.489 44.072 1.417 RESID 53 (G): H 7.908 7.908 8.119 -0.211 RESID 54 (R): N 120.750 120.750 119.925 0.825 RESID 54 (R): HA 5.105 5.105 5.212 -0.107 RESID 54 (R): C 175.095 175.095 174.888 0.207 RESID 54 (R): CA 55.010 55.010 55.257 -0.247 RESID 54 (R): CB 32.474 32.474 31.348 1.126 RESID 54 (R): H 8.379 8.379 8.451 -0.072 RESID 55 (L): N 123.787 123.787 125.442 -1.655 RESID 55 (L): HA 4.427 4.427 4.618 -0.191 RESID 55 (L): C 175.058 175.058 176.898 -1.840 RESID 55 (L): CA 53.572 53.572 53.540 0.032 RESID 55 (L): CB 45.968 45.968 44.050 1.918 RESID 55 (L): H 8.777 8.777 7.971 0.806 RESID 56 (A): N 127.548 127.548 126.012 1.536 RESID 56 (A): HA 3.930 3.930 3.947 -0.017 RESID 56 (A): C 177.855 177.855 177.611 0.244 RESID 56 (A): CA 53.092 53.092 54.186 -1.094 RESID 56 (A): CB 17.610 17.610 17.938 -0.328 RESID 56 (A): H 9.275 9.275 9.041 0.234 RESID 57 (G): N 103.215 103.215 105.899 -2.684 RESID 57 (G): C 174.157 174.157 173.384 0.773 RESID 57 (G): CA 45.694 45.694 45.196 0.498 RESID 57 (G): H 8.507 8.507 8.494 0.013 RESID 58 (T): N 119.802 119.802 117.234 2.568 RESID 58 (T): HA 4.411 4.411 4.691 -0.280 RESID 58 (T): C 172.711 172.711 173.358 -0.647 RESID 58 (T): CA 62.134 62.134 60.718 1.416 RESID 58 (T): CB 71.313 71.313 71.440 -0.127 RESID 58 (T): H 8.017 8.017 7.930 0.087 RESID 59 (S): N 122.901 122.901 122.073 0.828 RESID 59 (S): HA 4.492 4.492 4.975 -0.483 RESID 59 (S): C 173.537 173.537 174.218 -0.681 RESID 59 (S): CA 59.600 59.600 57.874 1.726 RESID 59 (S): CB 63.367 63.367 62.837 0.530 RESID 59 (S): H 9.013 9.013 8.644 0.369 RESID 60 (V): N 119.354 119.354 118.687 0.667 RESID 60 (V): HA 5.060 5.060 4.531 0.529 RESID 60 (V): C 174.926 174.926 174.333 0.593 RESID 60 (V): CA 59.326 59.326 59.425 -0.099 RESID 60 (V): CB 36.378 36.378 34.586 1.792 RESID 60 (V): H 8.836 8.836 8.840 -0.004 RESID 61 (V): N 124.480 124.480 121.924 2.556 RESID 61 (V): HA 4.165 4.165 4.084 0.081 RESID 61 (V): C 173.218 173.218 174.211 -0.993 RESID 61 (V): CA 61.929 61.929 61.826 0.103 RESID 61 (V): CB 32.474 32.474 31.236 1.238 RESID 61 (V): H 8.507 8.507 8.934 -0.427 RESID 62 (L): N 129.499 129.499 130.607 -1.108 RESID 62 (L): HA 5.472 5.472 5.143 0.329 RESID 62 (L): C 175.095 175.095 174.501 0.594 RESID 62 (L): CA 52.750 52.750 53.290 -0.540 RESID 62 (L): CB 44.872 44.872 43.920 0.952 RESID 62 (L): H 9.202 9.202 7.896 1.306 RESID 63 (A): N 126.661 126.661 130.185 -3.524 RESID 63 (A): HA 5.872 5.872 5.529 0.343 RESID 63 (A): C 175.583 175.583 175.812 -0.229 RESID 63 (A): CA 50.284 50.284 50.000 0.284 RESID 63 (A): CB 25.556 25.556 22.802 2.754 RESID 63 (A): H 9.567 9.567 9.294 0.273 RESID 64 (K): N 117.967 117.967 121.774 -3.807 RESID 64 (K): HA 5.000 5.000 5.175 -0.175 RESID 64 (K): C 174.057 174.057 174.465 -0.408 RESID 64 (K): CA 53.298 53.298 52.759 0.539 RESID 64 (K): CB 34.734 34.734 33.043 1.691 RESID 64 (K): H 8.422 8.422 8.925 -0.503 RESID 65 (P): HA 4.534 4.534 4.464 0.070 RESID 65 (P): C 174.946 174.946 176.733 -1.787 RESID 65 (P): CA 62.682 62.682 62.861 -0.179 RESID 65 (P): CB 32.748 32.748 32.473 0.275 RESID 66 (R): N 121.057 121.057 120.838 0.219 RESID 66 (R): HA 4.517 4.517 4.400 0.117 RESID 66 (R): C 175.264 175.264 175.053 0.211 RESID 66 (R): CA 54.942 54.942 56.794 -1.852 RESID 66 (R): CB 31.241 31.241 30.497 0.744 RESID 66 (R): H 9.377 9.377 8.668 0.709 RESID 67 (C): N 115.093 115.093 116.075 -0.982 RESID 67 (C): HA 4.706 4.706 4.559 0.147 RESID 67 (C): C 172.092 172.092 173.579 -1.487 RESID 67 (C): CA 54.325 54.325 56.500 -2.175 RESID 67 (C): CB 30.899 30.899 31.232 -0.333 RESID 67 (C): H 7.303 7.303 7.417 -0.114 RESID 68 (Y): N 115.888 115.888 116.443 -0.555 RESID 68 (Y): HA 4.420 4.420 5.048 -0.628 RESID 68 (Y): C 178.080 178.080 177.295 0.785 RESID 68 (Y): CA 59.874 59.874 56.836 3.038 RESID 68 (Y): CB 38.365 38.365 38.748 -0.383 RESID 68 (Y): H 8.201 8.201 7.775 0.426 RESID 69 (M): N 119.802 119.802 119.182 0.620 RESID 69 (M): HA 4.137 4.137 4.011 0.126 RESID 69 (M): C 175.076 175.076 177.654 -2.578 RESID 69 (M): CA 58.641 58.641 58.688 -0.047 RESID 69 (M): CB 33.090 33.090 31.453 1.637 RESID 69 (M): H 8.367 8.367 8.268 0.099 RESID 70 (N): HA 4.295 4.295 4.435 -0.140 RESID 70 (N): C 175.274 175.274 176.845 -1.571 RESID 70 (N): CA 55.284 55.284 55.858 -0.575 RESID 70 (N): CB 37.474 37.474 38.325 -0.852 RESID 71 (E): N 117.111 117.111 116.505 0.606 RESID 71 (E): HA 4.754 4.754 4.208 0.546 RESID 71 (E): C 176.823 176.823 176.703 0.120 RESID 71 (E): CA 55.421 55.421 56.773 -1.351 RESID 71 (E): CB 31.036 31.036 27.957 3.079 RESID 71 (E): H 8.007 8.007 8.202 -0.195 RESID 72 (S): N 115.827 115.827 116.270 -0.443 RESID 72 (S): HA 4.726 4.726 4.209 0.517 RESID 72 (S): C 177.029 177.029 176.474 0.555 RESID 72 (S): CA 63.778 63.778 60.771 3.007 RESID 72 (S): CB 63.890 63.890 62.964 0.926 RESID 72 (S): H 7.703 7.703 7.581 0.122 RESID 73 (G): N 109.887 109.887 108.751 1.136 RESID 73 (G): C 173.988 173.988 175.846 -1.858 RESID 73 (G): CA 48.434 48.434 46.910 1.524 RESID 73 (G): H 9.527 9.527 7.874 1.653 RESID 74 (R): N 119.068 119.068 118.071 0.997 RESID 74 (R): HA 4.179 4.179 4.197 -0.018 RESID 74 (R): C 176.973 176.973 177.361 -0.388 RESID 74 (R): CA 58.024 58.024 57.438 0.586 RESID 74 (R): CB 29.666 29.666 29.058 0.608 RESID 74 (R): H 8.207 8.207 7.308 0.899 RESID 75 (Q): N 113.474 113.474 117.577 -4.103 RESID 75 (Q): HA 4.623 4.623 4.410 0.213 RESID 75 (Q): C 175.840 175.840 177.671 -1.831 RESID 75 (Q): CA 57.613 57.613 57.504 0.109 RESID 75 (Q): CB 29.597 29.597 29.870 -0.273 RESID 75 (Q): H 7.260 7.260 7.883 -0.623 RESID 76 (V): HA 3.430 3.430 3.727 -0.297 RESID 76 (V): C 176.463 176.463 178.020 -1.557 RESID 76 (V): CA 66.998 66.998 66.414 0.584 RESID 76 (V): CB 32.474 32.474 30.874 1.600 RESID 77 (G): N 104.918 104.918 108.288 -3.370 RESID 77 (G): C 175.472 175.472 173.328 2.144 RESID 77 (G): CA 48.229 48.229 48.351 -0.122 RESID 77 (G): H 8.541 8.541 7.970 0.571 RESID 78 (P): HA 4.217 4.217 4.001 0.216 RESID 78 (P): C 179.208 179.208 178.323 0.885 RESID 78 (P): CA 65.148 65.148 65.053 0.095 RESID 78 (P): CB 32.268 32.268 31.489 0.779 RESID 79 (L): N 119.649 119.649 119.536 0.113 RESID 79 (L): HA 3.954 3.954 4.173 -0.219 RESID 79 (L): C 177.367 177.367 178.588 -1.221 RESID 79 (L): CA 58.504 58.504 58.480 0.024 RESID 79 (L): CB 42.886 42.886 41.554 1.332 RESID 79 (L): H 7.466 7.466 7.948 -0.482 RESID 80 (A): N 120.470 120.470 120.142 0.328 RESID 80 (A): HA 3.888 3.888 4.007 -0.119 RESID 80 (A): C 179.939 179.939 179.369 0.570 RESID 80 (A): CA 55.490 55.490 55.258 0.232 RESID 80 (A): CB 17.610 17.610 18.177 -0.567 RESID 80 (A): H 8.279 8.279 8.211 0.068 RESID 81 (K): N 116.408 116.408 118.962 -2.554 RESID 81 (K): HA 4.094 4.094 4.078 0.016 RESID 81 (K): C 179.920 179.920 179.032 0.888 RESID 81 (K): CA 58.915 58.915 58.816 0.099 RESID 81 (K): CB 32.337 32.337 32.311 0.026 RESID 81 (K): H 7.798 7.798 7.344 0.454 RESID 82 (F): N 121.199 121.199 116.957 4.242 RESID 82 (F): HA 4.035 4.035 4.269 -0.234 RESID 82 (F): C 177.254 177.254 177.628 -0.374 RESID 82 (F): CA 61.449 61.449 60.189 1.260 RESID 82 (F): CB 38.913 38.913 38.920 -0.007 RESID 82 (F): H 8.489 8.489 8.368 0.121 RESID 83 (Y): N 114.176 114.176 116.138 -1.962 RESID 83 (Y): HA 4.404 4.404 4.497 -0.093 RESID 83 (Y): C 173.368 173.368 175.177 -1.809 RESID 83 (Y): CA 59.600 59.600 59.226 0.374 RESID 83 (Y): CB 39.050 39.050 39.036 0.014 RESID 83 (Y): H 7.634 7.634 7.630 0.004 RESID 84 (S): N 114.910 114.910 112.416 2.494 RESID 84 (S): HA 4.020 4.020 4.200 -0.180 RESID 84 (S): C 173.518 173.518 173.998 -0.480 RESID 84 (S): CA 58.367 58.367 59.340 -0.973 RESID 84 (S): CB 61.244 61.244 61.533 -0.290 RESID 84 (S): H 7.674 7.674 7.630 0.044 RESID 85 (V): N 120.291 120.291 114.845 5.446 RESID 85 (V): HA 3.957 3.957 4.606 -0.649 RESID 85 (V): C 174.171 174.171 173.619 0.552 RESID 85 (V): CA 59.326 59.326 58.903 0.423 RESID 85 (V): CB 33.296 33.296 32.827 0.469 RESID 85 (V): H 8.456 8.456 7.798 0.658 RESID 89 (Q): HA 4.356 4.356 4.436 -0.080 RESID 89 (Q): C 179.299 179.299 177.042 2.257 RESID 89 (Q): CA 55.832 55.832 55.134 0.698 RESID 89 (Q): CB 29.255 29.255 29.078 0.177 RESID 90 (I): N 119.343 119.343 114.896 4.447 RESID 90 (I): HA 4.062 4.062 4.382 -0.320 RESID 90 (I): C 175.020 175.020 175.106 -0.086 RESID 90 (I): CA 60.627 60.627 60.782 -0.156 RESID 90 (I): CB 38.365 38.365 39.230 -0.865 RESID 90 (I): H 7.728 7.728 7.567 0.161 RESID 91 (V): N 127.979 127.979 120.662 7.317 RESID 91 (V): HA 4.454 4.454 4.363 0.091 RESID 91 (V): C 174.119 174.119 173.752 0.367 RESID 91 (V): CA 60.490 60.490 59.818 0.672 RESID 91 (V): CB 34.597 34.597 34.415 0.182 RESID 91 (V): H 9.358 9.358 7.942 1.416 RESID 92 (V): N 127.153 127.153 129.204 -2.051 RESID 92 (V): HA 4.155 4.155 4.836 -0.681 RESID 92 (V): C 174.326 174.326 175.239 -0.913 RESID 92 (V): CA 61.107 61.107 60.169 0.938 RESID 92 (V): CB 33.570 33.570 34.439 -0.869 RESID 92 (V): H 9.268 9.268 8.309 0.959 RESID 93 (I): N 128.894 128.894 127.544 1.350 RESID 93 (I): HA 5.000 5.000 4.179 0.821 RESID 93 (I): C 174.945 174.945 175.031 -0.086 RESID 93 (I): CA 60.970 60.970 60.491 0.479 RESID 93 (I): CB 39.461 39.461 36.304 3.157 RESID 93 (I): H 9.198 9.198 8.843 0.355 RESID 94 (H): N 121.624 121.624 127.151 -5.527 RESID 94 (H): HA 5.424 5.424 4.853 0.571 RESID 94 (H): C 171.510 171.510 173.074 -1.564 RESID 94 (H): CA 54.188 54.188 54.526 -0.338 RESID 94 (H): CB 32.748 32.748 34.486 -1.738 RESID 94 (H): H 8.762 8.762 9.187 -0.425 RESID 95 (D): N 115.353 115.353 121.512 -6.159 RESID 95 (D): HA 5.104 5.104 4.694 0.410 RESID 95 (D): C 177.555 177.555 174.567 2.988 RESID 95 (D): CA 52.818 52.818 53.463 -0.645 RESID 95 (D): CB 42.064 42.064 41.954 0.110 RESID 95 (D): H 10.045 10.045 7.943 2.102 RESID 96 (E): N 125.562 125.562 120.573 4.989 RESID 96 (E): HA 5.234 5.234 4.806 0.428 RESID 96 (E): C 175.245 175.245 176.612 -1.367 RESID 96 (E): CA 54.599 54.599 55.024 -0.425 RESID 96 (E): CB 34.255 34.255 31.440 2.815 RESID 96 (E): H 9.100 9.100 8.562 0.538 RESID 97 (L): N 130.882 130.882 124.287 6.595 RESID 97 (L): HA 4.508 4.508 4.606 -0.098 RESID 97 (L): C 177.911 177.911 176.681 1.230 RESID 97 (L): CA 56.928 56.928 56.111 0.817 RESID 97 (L): CB 43.639 43.639 41.569 2.070 RESID 97 (L): H 8.774 8.774 8.673 0.101 RESID 98 (D): N 114.282 114.282 119.401 -5.119 RESID 98 (D): HA 4.465 4.465 4.489 -0.024 RESID 98 (D): C 175.339 175.339 175.723 -0.384 RESID 98 (D): CA 55.969 55.969 56.507 -0.538 RESID 98 (D): CB 40.625 40.625 41.294 -0.669 RESID 98 (D): H 8.729 8.729 8.659 0.070 RESID 99 (I): N 116.163 116.163 118.681 -2.518 RESID 99 (I): HA 3.886 3.886 4.160 -0.274 RESID 99 (I): C 174.044 174.044 174.966 -0.922 RESID 99 (I): CA 59.394 59.394 59.831 -0.437 RESID 99 (I): CB 40.968 40.968 38.841 2.127 RESID 99 (I): H 7.149 7.149 7.813 -0.664 RESID 100 (D): N 122.370 122.370 121.931 0.439 RESID 100 (D): HA 4.301 4.301 4.143 0.158 RESID 100 (D): C 175.321 175.321 175.409 -0.088 RESID 100 (D): CA 55.216 55.216 53.801 1.415 RESID 100 (D): CB 41.584 41.584 41.732 -0.148 RESID 100 (D): H 8.109 8.109 8.214 -0.105 RESID 101 (F): N 119.674 119.674 114.554 5.120 RESID 101 (F): HA 4.033 4.033 5.011 -0.978 RESID 101 (F): C 176.654 176.654 176.609 0.045 RESID 101 (F): CA 59.463 59.463 57.490 1.973 RESID 101 (F): CB 39.324 39.324 38.804 0.520 RESID 101 (F): H 8.598 8.598 7.192 1.406 RESID 102 (G): N 116.800 116.800 112.676 4.124 RESID 102 (G): C 172.749 172.749 173.690 -0.941 RESID 102 (G): CA 45.215 45.215 45.193 0.022 RESID 102 (G): H 8.550 8.550 8.780 -0.230 RESID 103 (R): N 118.304 118.304 122.394 -4.090 RESID 103 (R): HA 4.538 4.538 4.787 -0.249 RESID 103 (R): C 175.114 175.114 175.493 -0.379 RESID 103 (R): CA 54.736 54.736 54.899 -0.163 RESID 103 (R): CB 31.310 31.310 31.097 0.213 RESID 103 (R): H 7.730 7.730 8.278 -0.548 RESID 104 (I): N 122.440 122.440 118.198 4.242 RESID 104 (I): HA 4.971 4.971 5.117 -0.146 RESID 104 (I): C 175.884 175.884 174.814 1.070 RESID 104 (I): CA 59.805 59.805 59.320 0.485 RESID 104 (I): CB 40.968 40.968 41.640 -0.672 RESID 104 (I): H 8.687 8.687 8.445 0.242 RESID 105 (R): N 124.391 124.391 121.517 2.874 RESID 105 (R): HA 4.902 4.902 4.771 0.131 RESID 105 (R): C 174.157 174.157 174.017 0.140 RESID 105 (R): CA 51.914 51.914 54.696 -2.782 RESID 105 (R): CB 34.597 34.597 33.187 1.410 RESID 105 (R): H 9.025 9.025 9.003 0.022 RESID 106 (L): N 123.612 123.612 120.037 3.575 RESID 106 (L): HA 5.531 5.531 4.983 0.548 RESID 106 (L): C 178.303 178.303 175.978 2.325 RESID 106 (L): CA 53.161 53.161 54.130 -0.970 RESID 106 (L): CB 45.420 45.420 44.069 1.351 RESID 106 (L): H 11.263 11.263 8.337 2.926 RESID 107 (K): HA 4.076 4.076 4.587 -0.511 RESID 107 (K): C 175.241 175.241 174.708 0.533 RESID 107 (K): CA 56.419 56.419 55.187 1.232 RESID 107 (K): CB 38.913 38.913 35.336 3.577 RESID 108 (L): N 125.733 125.733 124.877 0.856 RESID 108 (L): HA 4.663 4.663 4.464 0.199 RESID 108 (L): C 176.152 176.152 175.661 0.491 RESID 108 (L): CA 54.325 54.325 54.798 -0.473 RESID 108 (L): CB 42.374 42.374 40.943 1.431 RESID 108 (L): H 8.488 8.488 8.656 -0.168 RESID 109 (G): N 113.088 113.088 111.336 1.752 RESID 109 (G): C 171.829 171.829 172.751 -0.922 RESID 109 (G): CA 44.461 44.461 44.954 -0.493 RESID 109 (G): H 7.427 7.427 7.702 -0.275 RESID 110 (G): N 102.747 102.747 107.156 -4.409 RESID 110 (G): C 174.538 174.538 173.969 0.569 RESID 110 (G): CA 44.050 44.050 44.081 -0.031 RESID 110 (G): H 7.685 7.685 8.130 -0.445 RESID 111 (G): N 117.376 117.376 108.091 9.285 RESID 111 (G): C 172.020 172.020 173.424 -1.404 RESID 111 (G): CA 43.845 43.845 44.199 -0.354 RESID 111 (G): H 8.252 8.252 8.189 0.063 RESID 112 (E): HA 4.194 4.194 4.135 0.059 RESID 112 (E): C 177.997 177.997 177.421 0.576 RESID 112 (E): CA 57.202 57.202 58.071 -0.869 RESID 112 (E): CB 29.489 29.489 29.871 -0.382 RESID 113 (G): N 110.029 110.029 113.644 -3.615 RESID 113 (G): C 175.583 175.583 175.180 0.403 RESID 113 (G): CA 46.996 46.996 45.208 1.788 RESID 113 (G): H 8.638 8.638 8.832 -0.194 RESID 114 (G): N 107.830 107.830 113.687 -5.857 RESID 114 (G): C 173.838 173.838 175.363 -1.525 RESID 114 (G): CA 45.352 45.352 44.335 1.017 RESID 114 (G): H 8.579 8.579 8.054 0.525 RESID 115 (H): N 122.890 122.890 120.780 2.110 RESID 115 (H): HA 4.703 4.703 4.326 0.377 RESID 115 (H): C 176.520 176.520 176.861 -0.341 RESID 115 (H): CA 57.956 57.956 59.131 -1.175 RESID 115 (H): CB 32.405 32.405 29.217 3.188 RESID 115 (H): H 7.830 7.830 8.219 -0.389 RESID 116 (N): HA 4.296 4.296 4.611 -0.315 RESID 116 (N): C 178.246 178.246 176.577 1.669 RESID 116 (N): CA 56.380 56.380 56.177 0.203 RESID 116 (N): CB 36.721 36.721 38.166 -1.445 RESID 117 (G): N 113.570 113.570 104.721 8.849 RESID 117 (G): C 175.114 175.114 174.016 1.098 RESID 117 (G): CA 47.407 47.407 44.629 2.778 RESID 117 (G): H 9.245 9.245 7.804 1.441 RESID 118 (L): N 123.746 123.746 120.697 3.049 RESID 118 (L): HA 3.836 3.836 4.208 -0.372 RESID 118 (L): C 179.150 179.150 178.416 0.734 RESID 118 (L): CA 58.093 58.093 57.388 0.705 RESID 118 (L): CB 42.338 42.338 42.332 0.006 RESID 118 (L): H 8.133 8.133 7.529 0.604 RESID 119 (R): N 117.495 117.495 118.189 -0.694 RESID 119 (R): HA 4.061 4.061 4.166 -0.105 RESID 119 (R): C 178.400 178.400 179.133 -0.733 RESID 119 (R): CA 59.737 59.737 58.711 1.026 RESID 119 (R): CB 30.488 30.488 29.738 0.751 RESID 119 (R): H 8.234 8.234 8.225 0.009 RESID 120 (S): N 112.769 112.769 115.798 -3.029 RESID 120 (S): HA 4.218 4.218 4.185 0.033 RESID 120 (S): C 178.568 178.568 176.007 2.561 RESID 120 (S): CA 60.901 60.901 61.414 -0.513 RESID 120 (S): CB 63.367 63.367 62.666 0.701 RESID 120 (S): H 7.283 7.283 8.486 -1.203 RESID 121 (V): N 120.291 120.291 122.801 -2.510 RESID 121 (V): HA 3.259 3.259 3.938 -0.679 RESID 121 (V): C 176.485 176.485 177.225 -0.740 RESID 121 (V): CA 68.094 68.094 65.178 2.916 RESID 121 (V): CB 31.584 31.584 31.705 -0.121 RESID 121 (V): H 8.263 8.263 7.550 0.713 RESID 122 (A): N 120.702 120.702 123.457 -2.755 RESID 122 (A): HA 4.485 4.485 4.258 0.227 RESID 122 (A): C 181.178 181.178 179.727 1.451 RESID 122 (A): CA 55.284 55.284 55.273 0.011 RESID 122 (A): CB 18.569 18.569 18.462 0.107 RESID 122 (A): H 8.708 8.708 8.484 0.224 RESID 123 (S): N 113.198 113.198 114.107 -0.909 RESID 123 (S): HA 4.049 4.049 4.223 -0.174 RESID 123 (S): C 176.672 176.672 176.574 0.098 RESID 123 (S): CA 61.312 61.312 61.470 -0.158 RESID 123 (S): CB 62.888 62.888 62.916 -0.028 RESID 123 (S): H 8.137 8.137 8.302 -0.165 RESID 124 (A): N 122.798 122.798 124.604 -1.806 RESID 124 (A): HA 4.136 4.136 4.238 -0.102 RESID 124 (A): C 180.052 180.052 178.854 1.198 RESID 124 (A): CA 54.668 54.668 54.264 0.404 RESID 124 (A): CB 19.870 19.870 18.461 1.409 RESID 124 (A): H 7.692 7.692 7.584 0.108 RESID 125 (L): N 114.359 114.359 117.546 -3.187 RESID 125 (L): HA 4.191 4.191 4.039 0.152 RESID 125 (L): C 178.024 178.024 178.420 -0.396 RESID 125 (L): CA 55.490 55.490 56.029 -0.539 RESID 125 (L): CB 42.954 42.954 42.553 0.401 RESID 125 (L): H 8.219 8.219 7.753 0.466 RESID 126 (G): N 106.746 106.746 104.888 1.858 RESID 126 (G): C 173.124 173.124 174.214 -1.090 RESID 126 (G): CA 45.557 45.557 44.969 0.587 RESID 126 (G): H 7.910 7.910 8.465 -0.555 RESID 127 (T): N 112.372 112.372 112.568 -0.196 RESID 127 (T): HA 4.586 4.586 4.615 -0.029 RESID 127 (T): C 170.252 170.252 173.224 -2.972 RESID 127 (T): CA 59.463 59.463 61.262 -1.799 RESID 127 (T): CB 67.751 67.751 70.266 -2.515 RESID 127 (T): H 7.611 7.611 7.547 0.064 RESID 128 (K): N 120.933 120.933 121.939 -1.006 RESID 128 (K): HA 4.314 4.314 4.558 -0.244 RESID 128 (K): C 178.400 178.400 176.572 1.828 RESID 128 (K): CA 56.038 56.038 56.477 -0.440 RESID 128 (K): CB 32.748 32.748 33.499 -0.751 RESID 128 (K): H 8.075 8.075 8.416 -0.341 RESID 129 (N): N 124.675 124.675 115.480 9.195 RESID 129 (N): HA 4.304 4.304 4.350 -0.046 RESID 129 (N): C 171.284 171.284 174.035 -2.751 RESID 129 (N): CA 54.120 54.120 54.933 -0.813 RESID 129 (N): CB 37.063 37.063 38.440 -1.377 RESID 129 (N): H 8.736 8.736 8.400 0.336 RESID 131 (H): HA 5.091 5.091 3.864 1.227 RESID 131 (H): C 175.397 175.397 172.715 2.682 RESID 131 (H): CA 60.148 60.148 56.921 3.227 RESID 131 (H): CB 30.967 30.967 27.634 3.333 RESID 132 (R): N 119.440 119.440 117.914 1.526 RESID 132 (R): HA 5.949 5.949 4.607 1.342 RESID 132 (R): C 174.945 174.945 174.345 0.600 RESID 132 (R): CA 55.558 55.558 55.334 0.224 RESID 132 (R): CB 32.679 32.679 32.351 0.328 RESID 132 (R): H 9.525 9.525 7.456 2.069 RESID 133 (V): N 124.107 124.107 125.224 -1.117 RESID 133 (V): HA 4.107 4.107 4.332 -0.225 RESID 133 (V): C 172.805 172.805 174.204 -1.399 RESID 133 (V): CA 62.477 62.477 61.307 1.170 RESID 133 (V): CB 32.405 32.405 33.555 -1.150 RESID 133 (V): H 8.669 8.669 8.610 0.059 RESID 134 (R): N 123.782 123.782 127.980 -4.198 RESID 134 (R): HA 3.624 3.624 4.941 -1.317 RESID 134 (R): C 174.964 174.964 175.293 -0.329 RESID 134 (R): CA 53.914 53.914 55.299 -1.385 RESID 134 (R): CB 32.063 32.063 31.571 0.492 RESID 134 (R): H 8.822 8.822 9.005 -0.183 RESID 135 (I): N 122.618 122.618 125.844 -3.226 RESID 135 (I): HA 4.300 4.300 4.280 0.020 RESID 135 (I): C 175.809 175.809 175.615 0.194 RESID 135 (I): CA 60.627 60.627 59.887 0.740 RESID 135 (I): CB 38.433 38.433 38.600 -0.167 RESID 135 (I): H 8.532 8.532 8.934 -0.402 RESID 136 (G): N 116.268 116.268 117.195 -0.927 RESID 136 (G): C 175.302 175.302 175.033 0.269 RESID 136 (G): CA 48.434 48.434 45.824 2.610 RESID 136 (G): H 9.240 9.240 8.709 0.531 RESID 137 (V): N 111.669 111.669 121.987 -10.318 RESID 137 (V): HA 5.195 5.195 4.420 0.775 RESID 137 (V): C 176.691 176.691 175.686 1.005 RESID 137 (V): CA 60.216 60.216 61.011 -0.796 RESID 137 (V): CB 33.844 33.844 32.645 1.199 RESID 137 (V): H 8.370 8.370 8.224 0.146 RESID 138 (G): N 111.577 111.577 108.798 2.779 RESID 138 (G): C 169.895 169.895 172.829 -2.934 RESID 138 (G): CA 45.489 45.489 44.414 1.075 RESID 138 (G): H 8.524 8.524 7.736 0.788 RESID 139 (R): N 112.983 112.983 121.292 -8.309 RESID 139 (R): HA 4.385 4.385 5.238 -0.853 RESID 139 (R): C 175.133 175.133 174.685 0.448 RESID 139 (R): CA 53.161 53.161 53.364 -0.203 RESID 139 (R): CB 29.666 29.666 30.069 -0.403 RESID 139 (R): H 7.603 7.603 8.348 -0.745 RESID 141 (P): HA 4.633 4.633 4.431 0.202 RESID 141 (P): C 176.503 176.503 175.829 0.674 RESID 141 (P): CA 62.956 62.956 62.438 0.518 RESID 141 (P): CB 32.953 32.953 30.339 2.614 RESID 142 (G): N 107.144 107.144 108.171 -1.027 RESID 142 (G): C 175.076 175.076 173.707 1.369 RESID 142 (G): CA 44.530 44.530 45.100 -0.570 RESID 142 (G): H 8.228 8.228 7.345 0.883 RESID 143 (R): HA 4.265 4.265 4.590 -0.325 RESID 143 (R): C 175.848 175.848 175.585 0.263 RESID 143 (R): CA 55.421 55.421 54.656 0.765 RESID 143 (R): CB 29.118 29.118 28.259 0.859 RESID 144 (K): N 121.850 121.850 120.461 1.389 RESID 144 (K): HA 4.059 4.059 4.593 -0.534 RESID 144 (K): C 175.152 175.152 175.235 -0.083 RESID 144 (K): CA 56.312 56.312 54.537 1.775 RESID 144 (K): CB 32.611 32.611 34.794 -2.183 RESID 144 (K): H 7.542 7.542 8.017 -0.475 RESID 145 (D): N 126.413 126.413 122.082 4.331 RESID 145 (D): HA 4.703 4.703 4.807 -0.104 RESID 145 (D): C 176.208 176.208 176.263 -0.055 RESID 145 (D): CA 52.339 52.339 52.696 -0.357 RESID 145 (D): CB 42.406 42.406 42.187 0.219 RESID 145 (D): H 8.507 8.507 8.573 -0.066 RESID 146 (P): HA 4.673 4.673 4.553 0.120 RESID 146 (P): C 177.555 177.555 177.418 0.137 RESID 146 (P): CA 65.628 65.628 64.844 0.784 RESID 146 (P): CB 32.542 32.542 31.667 0.875 RESID 147 (A): N 119.068 119.068 119.856 -0.788 RESID 147 (A): HA 3.996 3.996 4.004 -0.008 RESID 147 (A): C 179.236 179.236 178.510 0.726 RESID 147 (A): CA 54.599 54.599 54.636 -0.037 RESID 147 (A): CB 18.363 18.363 18.102 0.261 RESID 147 (A): H 8.161 8.161 8.403 -0.242 RESID 148 (A): N 118.488 118.488 118.765 -0.277 RESID 148 (A): HA 4.167 4.167 4.217 -0.050 RESID 148 (A): C 180.397 180.397 179.496 0.901 RESID 148 (A): CA 54.188 54.188 53.641 0.547 RESID 148 (A): CB 18.774 18.774 19.238 -0.464 RESID 148 (A): H 7.210 7.210 7.622 -0.412 RESID 149 (F): N 118.247 118.247 116.798 1.449 RESID 149 (F): HA 4.138 4.138 4.620 -0.482 RESID 149 (F): C 178.080 178.080 177.084 0.996 RESID 149 (F): CA 60.353 60.353 59.909 0.444 RESID 149 (F): CB 40.831 40.831 38.777 2.054 RESID 149 (F): H 8.099 8.099 7.283 0.816 RESID 150 (V): N 107.786 107.786 117.930 -10.144 RESID 150 (V): HA 3.837 3.837 3.685 0.152 RESID 150 (V): C 174.757 174.757 176.617 -1.860 RESID 150 (V): CA 63.847 63.847 64.316 -0.469 RESID 150 (V): CB 30.762 30.762 31.567 -0.805 RESID 150 (V): H 7.587 7.587 8.027 -0.440 RESID 151 (L): N 118.783 118.783 113.679 5.104 RESID 151 (L): HA 4.475 4.475 4.433 0.042 RESID 151 (L): C 174.926 174.926 175.848 -0.922 RESID 151 (L): CA 53.709 53.709 55.392 -1.683 RESID 151 (L): CB 41.036 41.036 43.068 -2.032 RESID 151 (L): H 6.914 6.914 7.245 -0.331 RESID 152 (E): N 118.356 118.356 116.425 1.931 RESID 152 (E): HA 4.325 4.325 4.642 -0.317 RESID 152 (E): C 175.752 175.752 174.548 1.204 RESID 152 (E): CA 54.599 54.599 56.370 -1.772 RESID 152 (E): CB 31.995 31.995 30.962 1.032 RESID 152 (E): H 6.823 6.823 7.393 -0.570 RESID 153 (N): N 116.805 116.805 121.568 -4.763 RESID 153 (N): HA 4.603 4.603 4.844 -0.241 RESID 153 (N): C 175.734 175.734 173.951 1.783 RESID 153 (N): CA 52.750 52.750 53.222 -0.472 RESID 153 (N): CB 38.844 38.844 40.469 -1.625 RESID 153 (N): H 8.064 8.064 8.944 -0.880 RESID 154 (F): N 116.744 116.744 117.807 -1.063 RESID 154 (F): HA 4.325 4.325 4.872 -0.547 RESID 154 (F): C 177.142 177.142 175.462 1.680 RESID 154 (F): CA 60.148 60.148 57.100 3.048 RESID 154 (F): CB 38.776 38.776 38.396 0.380 RESID 154 (F): H 7.410 7.410 8.083 -0.673 RESID 155 (T): N 113.714 113.714 120.858 -7.144 RESID 155 (T): HA 4.691 4.691 4.447 0.244 RESID 155 (T): C 174.870 174.870 174.383 0.487 RESID 155 (T): CA 61.648 61.648 59.981 1.667 RESID 155 (T): CB 70.697 70.697 70.171 0.526 RESID 155 (T): H 9.356 9.356 8.928 0.428 RESID 156 (A): N 122.937 122.937 122.885 0.052 RESID 156 (A): HA 4.339 4.339 4.318 0.021 RESID 156 (A): C 180.132 180.132 179.631 0.501 RESID 156 (A): CA 56.106 56.106 54.171 1.935 RESID 156 (A): CB 17.952 17.952 18.484 -0.532 RESID 156 (A): H 8.931 8.931 8.358 0.573 RESID 157 (A): N 118.892 118.892 121.664 -2.772 RESID 157 (A): HA 4.167 4.167 4.076 0.091 RESID 157 (A): C 181.009 181.009 178.684 2.325 RESID 157 (A): CA 54.668 54.668 54.126 0.542 RESID 157 (A): CB 18.500 18.500 18.067 0.433 RESID 157 (A): H 8.248 8.248 8.466 -0.218 RESID 158 (E): N 118.304 118.304 117.023 1.281 RESID 158 (E): HA 3.778 3.778 2.839 0.939 RESID 158 (E): C 179.920 179.920 178.571 1.349 RESID 158 (E): CA 58.298 58.298 58.154 0.145 RESID 158 (E): CB 30.762 30.762 28.464 2.298 RESID 158 (E): H 7.486 7.486 8.397 -0.911 RESID 159 (R): N 118.363 118.363 118.682 -0.319 RESID 159 (R): HA 3.703 3.703 4.128 -0.425 RESID 159 (R): C 177.793 177.793 178.409 -0.616 RESID 159 (R): CA 59.763 59.763 57.502 2.261 RESID 159 (R): CB 30.419 30.419 29.483 0.936 RESID 159 (R): H 9.117 9.117 7.779 1.338 RESID 160 (A): N 118.334 118.334 122.272 -3.938 RESID 160 (A): HA 4.182 4.182 4.195 -0.013 RESID 160 (A): C 178.512 178.512 178.464 0.048 RESID 160 (A): CA 54.325 54.325 54.684 -0.360 RESID 160 (A): CB 18.774 18.774 18.535 0.239 RESID 160 (A): H 7.227 7.227 7.437 -0.210 RESID 161 (E): N 114.910 114.910 115.885 -0.975 RESID 161 (E): HA 4.543 4.543 4.564 -0.021 RESID 161 (E): C 177.085 177.085 177.329 -0.244 RESID 161 (E): CA 56.243 56.243 55.667 0.576 RESID 161 (E): CB 31.926 31.926 29.652 2.274 RESID 161 (E): H 7.705 7.705 7.692 0.013 RESID 162 (V): N 120.126 120.126 121.298 -1.172 RESID 162 (V): HA 4.153 4.153 3.820 0.333 RESID 162 (V): C 173.208 173.208 175.451 -2.243 RESID 162 (V): CA 68.779 68.779 68.594 0.185 RESID 162 (V): CB 30.214 30.214 29.386 0.828 RESID 162 (V): H 7.509 7.509 7.219 0.290 RESID 163 (P): HA 4.158 4.158 4.352 -0.194 RESID 163 (P): C 179.146 179.146 178.633 0.513 RESID 163 (P): CA 66.724 66.724 66.014 0.710 RESID 163 (P): CB 30.762 30.762 31.147 -0.385 RESID 164 (T): N 113.503 113.503 116.567 -3.064 RESID 164 (T): HA 4.295 4.295 4.016 0.279 RESID 164 (T): C 175.696 175.696 176.713 -1.017 RESID 164 (T): CA 66.244 66.244 67.340 -1.096 RESID 164 (T): CB 68.710 68.710 68.469 0.241 RESID 164 (T): H 7.260 7.260 7.794 -0.534 RESID 165 (I): N 124.266 124.266 121.429 2.837 RESID 165 (I): HA 3.725 3.725 3.675 0.050 RESID 165 (I): C 177.949 177.949 177.923 0.026 RESID 165 (I): CA 65.148 65.148 65.333 -0.185 RESID 165 (I): CB 38.433 38.433 37.355 1.078 RESID 165 (I): H 7.781 7.781 7.902 -0.121 RESID 166 (V): N 117.723 117.723 119.285 -1.562 RESID 166 (V): HA 3.511 3.511 3.579 -0.068 RESID 166 (V): C 178.062 178.062 178.184 -0.122 RESID 166 (V): CA 66.792 66.792 67.199 -0.407 RESID 166 (V): CB 31.378 31.378 31.191 0.187 RESID 166 (V): H 8.605 8.605 7.601 1.004 RESID 167 (E): N 119.572 119.572 117.470 2.102 RESID 167 (E): HA 3.843 3.843 4.168 -0.325 RESID 167 (E): C 179.000 179.000 179.280 -0.280 RESID 167 (E): CA 59.805 59.805 58.718 1.087 RESID 167 (E): CB 29.186 29.186 29.104 0.082 RESID 167 (E): H 7.408 7.408 7.719 -0.311 RESID 168 (Q): N 118.334 118.334 119.175 -0.841 RESID 168 (Q): HA 3.967 3.967 4.148 -0.181 RESID 168 (Q): C 179.038 179.038 178.466 0.572 RESID 168 (Q): CA 59.463 59.463 58.297 1.166 RESID 168 (Q): CB 28.912 28.912 28.477 0.435 RESID 168 (Q): H 8.298 8.298 8.194 0.104 RESID 169 (A): N 123.008 123.008 121.561 1.447 RESID 169 (A): HA 4.062 4.062 4.060 0.002 RESID 169 (A): C 180.408 180.408 179.616 0.792 RESID 169 (A): CA 55.216 55.216 54.935 0.281 RESID 169 (A): CB 19.185 19.185 18.121 1.064 RESID 169 (A): H 9.106 9.106 8.537 0.569 RESID 170 (A): N 125.275 125.275 121.354 3.921 RESID 170 (A): HA 3.930 3.930 3.985 -0.055 RESID 170 (A): C 178.831 178.831 179.129 -0.298 RESID 170 (A): CA 55.969 55.969 55.182 0.787 RESID 170 (A): CB 17.130 17.130 18.278 -1.148 RESID 170 (A): H 8.364 8.364 7.836 0.528 RESID 171 (D): N 120.702 120.702 118.492 2.210 RESID 171 (D): HA 4.253 4.253 4.409 -0.156 RESID 171 (D): C 179.507 179.507 178.202 1.305 RESID 171 (D): CA 57.887 57.887 57.118 0.769 RESID 171 (D): CB 39.735 39.735 40.837 -1.101 RESID 171 (D): H 8.656 8.656 7.869 0.787 RESID 172 (A): N 122.759 122.759 121.633 1.126 RESID 172 (A): HA 3.940 3.940 4.174 -0.234 RESID 172 (A): C 178.137 178.137 179.513 -1.376 RESID 172 (A): CA 55.010 55.010 55.245 -0.235 RESID 172 (A): CB 19.870 19.870 18.829 1.041 RESID 172 (A): H 9.380 9.380 7.699 1.681 RESID 173 (T): N 115.154 115.154 112.295 2.859 RESID 173 (T): HA 4.430 4.430 3.895 0.535 RESID 173 (T): C 175.940 175.940 176.956 -1.016 RESID 173 (T): CA 68.162 68.162 66.667 1.495 RESID 173 (T): CB 68.162 68.162 68.698 -0.536 RESID 173 (T): H 7.811 7.811 8.420 -0.609 RESID 174 (E): N 118.915 118.915 121.393 -2.478 RESID 174 (E): HA 3.644 3.644 4.064 -0.420 RESID 174 (E): C 178.475 178.475 178.954 -0.479 RESID 174 (E): CA 61.381 61.381 58.892 2.489 RESID 174 (E): CB 30.214 30.214 29.362 0.852 RESID 174 (E): H 7.832 7.832 7.687 0.145 RESID 175 (L): N 119.457 119.457 121.307 -1.850 RESID 175 (L): HA 3.949 3.949 4.164 -0.215 RESID 175 (L): C 178.268 178.268 178.077 0.191 RESID 175 (L): CA 58.230 58.230 57.473 0.757 RESID 175 (L): CB 42.475 42.475 41.878 0.597 RESID 175 (L): H 8.144 8.144 7.404 0.740 RESID 176 (L): N 120.413 120.413 119.058 1.355 RESID 176 (L): HA 3.591 3.591 4.173 -0.582 RESID 176 (L): C 177.799 177.799 178.650 -0.851 RESID 176 (L): CA 58.093 58.093 57.892 0.201 RESID 176 (L): CB 41.721 41.721 42.113 -0.392 RESID 176 (L): H 7.970 7.970 7.599 0.371 RESID 177 (I): N 115.277 115.277 115.829 -0.552 RESID 177 (I): HA 3.927 3.927 3.655 0.272 RESID 177 (I): C 177.123 177.123 177.656 -0.533 RESID 177 (I): CA 65.148 65.148 63.888 1.260 RESID 177 (I): CB 38.433 38.433 37.913 0.520 RESID 177 (I): H 7.576 7.576 7.616 -0.040 RESID 178 (A): N 118.887 118.887 121.312 -2.425 RESID 178 (A): HA 5.021 5.021 4.053 0.968 RESID 178 (A): C 179.901 179.901 178.377 1.524 RESID 178 (A): CA 54.668 54.668 54.603 0.065 RESID 178 (A): CB 20.624 20.624 19.304 1.320 RESID 178 (A): H 8.237 8.237 7.712 0.525 RESID 179 (Q): N 112.225 112.225 113.759 -1.534 RESID 179 (Q): HA 4.440 4.440 4.300 0.140 RESID 179 (Q): C 177.254 177.254 175.594 1.660 RESID 179 (Q): CA 55.627 55.627 56.124 -0.497 RESID 179 (Q): CB 30.762 30.762 30.546 0.216 RESID 179 (Q): H 8.646 8.646 8.152 0.494 RESID 180 (G): N 109.528 109.528 109.319 0.209 RESID 180 (G): C 173.095 173.095 174.252 -1.157 RESID 180 (G): CA 43.845 43.845 44.609 -0.764 RESID 180 (G): H 7.811 7.811 8.000 -0.189 RESID 181 (L): HA 3.712 3.712 4.178 -0.466 RESID 181 (L): C 177.257 177.257 178.446 -1.189 RESID 181 (L): CA 59.463 59.463 57.680 1.783 RESID 181 (L): CB 42.612 42.612 42.282 0.329 RESID 182 (E): N 116.836 116.836 118.599 -1.763 RESID 182 (E): HA 4.227 4.227 4.188 0.039 RESID 182 (E): C 176.406 176.406 175.989 0.417 RESID 182 (E): CA 61.723 61.723 61.047 0.676 RESID 182 (E): CB 26.720 26.720 27.437 -0.717 RESID 182 (E): H 8.909 8.909 8.701 0.208 RESID 183 (P): HA 4.237 4.237 4.193 0.044 RESID 183 (P): C 179.992 179.992 177.738 2.254 RESID 183 (P): CA 65.217 65.217 65.937 -0.720 RESID 183 (P): CB 31.173 31.173 31.101 0.072 RESID 184 (A): N 118.151 118.151 119.364 -1.213 RESID 184 (A): HA 3.835 3.835 4.100 -0.265 RESID 184 (A): C 179.526 179.526 179.312 0.214 RESID 184 (A): CA 55.490 55.490 54.907 0.584 RESID 184 (A): CB 18.158 18.158 18.581 -0.423 RESID 184 (A): H 7.350 7.350 7.558 -0.208 RESID 185 (Q): N 118.148 118.148 117.000 1.148 RESID 185 (Q): HA 3.006 3.006 4.051 -1.045 RESID 185 (Q): C 177.555 177.555 178.138 -0.583 RESID 185 (Q): CA 58.983 58.983 58.337 0.646 RESID 185 (Q): CB 28.775 28.775 28.623 0.152 RESID 185 (Q): H 8.848 8.848 8.072 0.776 RESID 186 (N): N 115.032 115.032 118.654 -3.622 RESID 186 (N): HA 4.161 4.161 4.717 -0.556 RESID 186 (N): C 177.160 177.160 176.950 0.210 RESID 186 (N): CA 56.038 56.038 55.062 0.976 RESID 186 (N): CB 38.228 38.228 38.838 -0.610 RESID 186 (N): H 7.537 7.537 8.076 -0.539 RESID 187 (T): N 114.421 114.421 116.510 -2.089 RESID 187 (T): HA 3.864 3.864 3.725 0.139 RESID 187 (T): C 174.739 174.739 176.248 -1.509 RESID 187 (T): CA 65.422 65.422 66.362 -0.940 RESID 187 (T): CB 69.532 69.532 68.835 0.697 RESID 187 (T): H 7.120 7.120 8.047 -0.927 RESID 188 (V): N 119.580 119.580 118.849 0.731 RESID 188 (V): HA 4.385 4.385 3.984 0.401 RESID 188 (V): C 178.043 178.043 176.200 1.843 RESID 188 (V): CA 64.326 64.326 64.634 -0.308 RESID 188 (V): CB 31.858 31.858 31.890 -0.032 RESID 188 (V): H 8.333 8.333 7.475 0.858 RESID 189 (H): N 115.949 115.949 118.395 -2.446 RESID 189 (H): HA 4.670 4.670 4.325 0.345 RESID 189 (H): C 175.114 175.114 176.011 -0.897 RESID 189 (H): CA 56.312 56.312 59.027 -2.715 RESID 189 (H): CB 27.474 27.474 29.723 -2.248 RESID 189 (H): H 8.674 8.674 7.527 1.147 RESID 190 (A): N 120.346 120.346 121.030 -0.684 RESID 190 (A): HA 4.584 4.584 4.120 0.464 RESID 190 (A): C 177.906 177.906 177.109 0.797 RESID 190 (A): CA 51.791 51.791 51.748 0.043 RESID 190 (A): CB 19.665 19.665 18.922 0.743 RESID 190 (A): H 6.983 6.983 7.503 -0.520 N HA C CA CB H RESID 3 (E): -6.317 -0.316 1.551 -0.472 1.954 -0.779 RESID 4 (P): ----- 0.345 -1.883 -1.283 2.629 ----- RESID 5 (L): -4.913 -0.202 -1.222 0.626 1.785 0.000 RESID 6 (L): 0.689 0.490 -1.971 -1.246 2.785 -0.076 RESID 7 (V): -0.343 0.051 -0.772 -0.671 0.082 0.256 RESID 8 (V): -1.582 -0.139 0.392 -0.200 0.538 1.300 RESID 9 (G): -1.121 ----- -1.884 1.144 ----- 0.643 RESID 10 (L): -3.342 0.001 -0.179 0.179 0.976 -0.519 RESID 11 (G): 0.785 ----- -2.522 -0.844 ----- -0.822 RESID 12 (N): -2.009 -0.504 0.722 -0.916 1.645 -0.312 RESID 13 (P): ----- 0.438 0.991 -0.339 1.173 ----- RESID 14 (G): -3.404 ----- 2.274 2.515 ----- 0.989 RESID 16 (T): ----- 0.173 -0.392 0.364 0.387 ----- RESID 17 (Y): -4.774 0.045 -0.120 0.266 2.532 -0.646 RESID 18 (A): 2.195 0.092 0.473 2.176 1.557 -0.399 RESID 19 (K): -2.487 0.275 -0.390 -0.438 0.524 1.182 RESID 20 (T): -1.563 -0.411 -0.020 1.295 1.296 -0.113 RESID 21 (R): -4.430 -0.484 1.074 1.948 0.222 -2.018 RESID 22 (H): -1.747 -0.781 -1.232 -3.804 -0.485 -0.120 RESID 23 (N): -2.543 -0.076 0.347 1.241 0.659 0.018 RESID 24 (L): 2.965 0.103 0.389 1.583 4.243 0.669 RESID 25 (G): -4.134 ----- 0.868 1.342 ----- 1.114 RESID 26 (F): 0.747 -0.195 0.383 -2.167 -2.345 -0.500 RESID 27 (M): -0.635 0.002 1.534 2.991 1.419 0.268 RESID 28 (V): -1.043 0.078 0.448 -0.777 0.856 -0.583 RESID 29 (A): 2.187 0.111 -0.211 0.847 -0.556 1.019 RESID 30 (D): -0.812 0.368 1.835 0.935 -1.297 1.198 RESID 31 (V): 5.185 0.131 2.465 0.624 0.137 -0.690 RESID 32 (L): 2.024 -0.065 -0.746 0.792 1.195 0.939 RESID 33 (A): 1.339 -0.378 -0.135 0.744 0.514 1.129 RESID 34 (G): -0.161 ----- -0.269 0.274 ----- -0.570 RESID 35 (R): 1.258 -0.060 0.796 1.736 -0.196 0.128 RESID 36 (I): 2.696 -0.321 0.842 4.014 0.216 0.290 RESID 37 (G): -2.127 ----- 0.264 0.380 ----- 0.742 RESID 38 (S): -4.021 -0.097 -1.210 -1.178 0.764 -1.090 RESID 39 (A): -3.623 -0.284 2.016 -1.722 -0.290 -0.256 RESID 40 (F): -3.161 -1.180 2.554 2.405 -0.179 -0.586 RESID 41 (K): 2.381 0.213 1.366 -0.424 1.707 0.308 RESID 42 (V): 2.209 -0.413 0.025 1.471 -0.194 0.415 RESID 43 (H): 3.550 -0.296 0.747 0.507 -0.828 0.857 RESID 45 (K): ----- -0.199 0.364 0.457 0.057 ----- RESID 46 (S): -1.394 -0.153 -0.384 1.994 2.133 0.066 RESID 47 (G): 2.208 ----- -0.371 0.479 ----- 0.571 RESID 48 (A): -2.546 -0.053 -1.884 0.164 -0.244 -0.553 RESID 49 (E): -1.953 0.614 1.262 -1.523 1.953 0.034 RESID 50 (V): -8.684 1.077 1.916 -1.253 3.049 1.119 RESID 51 (V): -0.447 -0.528 -0.315 1.493 1.589 0.209 RESID 52 (T): -9.301 0.533 -0.653 -3.878 1.845 0.211 RESID 53 (G): -4.091 ----- -1.118 1.417 ----- -0.211 RESID 54 (R): 0.825 -0.107 0.207 -0.247 1.126 -0.072 RESID 55 (L): -1.655 -0.191 -1.840 0.032 1.918 0.806 RESID 56 (A): 1.536 -0.017 0.244 -1.094 -0.328 0.234 RESID 57 (G): -2.684 ----- 0.773 0.498 ----- 0.013 RESID 58 (T): 2.568 -0.280 -0.647 1.416 -0.127 0.087 RESID 59 (S): 0.828 -0.483 -0.681 1.726 0.530 0.369 RESID 60 (V): 0.667 0.529 0.593 -0.099 1.792 -0.004 RESID 61 (V): 2.556 0.081 -0.993 0.103 1.238 -0.427 RESID 62 (L): -1.108 0.329 0.594 -0.540 0.952 1.306 RESID 63 (A): -3.524 0.343 -0.229 0.284 2.754 0.273 RESID 64 (K): -3.807 -0.175 -0.408 0.539 1.691 -0.503 RESID 65 (P): ----- 0.070 -1.787 -0.179 0.275 ----- RESID 66 (R): 0.219 0.117 0.211 -1.852 0.744 0.709 RESID 67 (C): -0.982 0.147 -1.487 -2.175 -0.333 -0.114 RESID 68 (Y): -0.555 -0.628 0.785 3.038 -0.383 0.426 RESID 69 (M): 0.620 0.126 -2.578 -0.047 1.637 0.099 RESID 70 (N): ----- -0.140 -1.571 -0.575 -0.852 ----- RESID 71 (E): 0.606 0.546 0.120 -1.351 3.079 -0.195 RESID 72 (S): -0.443 0.517 0.555 3.007 0.926 0.122 RESID 73 (G): 1.136 ----- -1.858 1.524 ----- 1.653 RESID 74 (R): 0.997 -0.018 -0.388 0.586 0.608 0.899 RESID 75 (Q): -4.103 0.213 -1.831 0.109 -0.273 -0.623 RESID 76 (V): ----- -0.297 -1.557 0.584 1.600 ----- RESID 77 (G): -3.370 ----- 2.144 -0.122 ----- 0.571 RESID 78 (P): ----- 0.216 0.885 0.095 0.779 ----- RESID 79 (L): 0.113 -0.219 -1.221 0.024 1.332 -0.482 RESID 80 (A): 0.328 -0.119 0.570 0.232 -0.567 0.068 RESID 81 (K): -2.554 0.016 0.888 0.099 0.026 0.454 RESID 82 (F): 4.242 -0.234 -0.374 1.260 -0.007 0.121 RESID 83 (Y): -1.962 -0.093 -1.809 0.374 0.014 0.004 RESID 84 (S): 2.494 -0.180 -0.480 -0.973 -0.290 0.044 RESID 85 (V): 5.446 -0.649 0.552 0.423 0.469 0.658 RESID 89 (Q): ----- -0.080 2.257 0.698 0.177 ----- RESID 90 (I): 4.447 -0.320 -0.086 -0.156 -0.865 0.161 RESID 91 (V): 7.317 0.091 0.367 0.672 0.182 1.416 RESID 92 (V): -2.051 -0.681 -0.913 0.938 -0.869 0.959 RESID 93 (I): 1.350 0.821 -0.086 0.479 3.157 0.355 RESID 94 (H): -5.527 0.571 -1.564 -0.338 -1.738 -0.425 RESID 95 (D): -6.159 0.410 2.988 -0.645 0.110 2.102 RESID 96 (E): 4.989 0.428 -1.367 -0.425 2.815 0.538 RESID 97 (L): 6.595 -0.098 1.230 0.817 2.070 0.101 RESID 98 (D): -5.119 -0.024 -0.384 -0.538 -0.669 0.070 RESID 99 (I): -2.518 -0.274 -0.922 -0.437 2.127 -0.664 RESID 100 (D): 0.439 0.158 -0.088 1.415 -0.148 -0.105 RESID 101 (F): 5.120 -0.978 0.045 1.973 0.520 1.406 RESID 102 (G): 4.124 ----- -0.941 0.022 ----- -0.230 RESID 103 (R): -4.090 -0.249 -0.379 -0.163 0.213 -0.548 RESID 104 (I): 4.242 -0.146 1.070 0.485 -0.672 0.242 RESID 105 (R): 2.874 0.131 0.140 -2.782 1.410 0.022 RESID 106 (L): 3.575 0.548 2.325 -0.970 1.351 2.926 RESID 107 (K): ----- -0.511 0.533 1.232 3.577 ----- RESID 108 (L): 0.856 0.199 0.491 -0.473 1.431 -0.168 RESID 109 (G): 1.752 ----- -0.922 -0.493 ----- -0.275 RESID 110 (G): -4.409 ----- 0.569 -0.031 ----- -0.445 RESID 111 (G): 9.285 ----- -1.404 -0.354 ----- 0.063 RESID 112 (E): ----- 0.059 0.576 -0.869 -0.382 ----- RESID 113 (G): -3.615 ----- 0.403 1.788 ----- -0.194 RESID 114 (G): -5.857 ----- -1.525 1.017 ----- 0.525 RESID 115 (H): 2.110 0.377 -0.341 -1.175 3.188 -0.389 RESID 116 (N): ----- -0.315 1.669 0.203 -1.445 ----- RESID 117 (G): 8.849 ----- 1.098 2.778 ----- 1.441 RESID 118 (L): 3.049 -0.372 0.734 0.705 0.006 0.604 RESID 119 (R): -0.694 -0.105 -0.733 1.026 0.751 0.009 RESID 120 (S): -3.029 0.033 2.561 -0.513 0.701 -1.203 RESID 121 (V): -2.510 -0.679 -0.740 2.916 -0.121 0.713 RESID 122 (A): -2.755 0.227 1.451 0.011 0.107 0.224 RESID 123 (S): -0.909 -0.174 0.098 -0.158 -0.028 -0.165 RESID 124 (A): -1.806 -0.102 1.198 0.404 1.409 0.108 RESID 125 (L): -3.187 0.152 -0.396 -0.539 0.401 0.466 RESID 126 (G): 1.858 ----- -1.090 0.587 ----- -0.555 RESID 127 (T): -0.196 -0.029 -2.972 -1.799 -2.515 0.064 RESID 128 (K): -1.006 -0.244 1.828 -0.440 -0.751 -0.341 RESID 129 (N): 9.195 -0.046 -2.751 -0.813 -1.377 0.336 RESID 131 (H): ----- 1.227 2.682 3.227 3.333 ----- RESID 132 (R): 1.526 1.342 0.600 0.224 0.328 2.069 RESID 133 (V): -1.117 -0.225 -1.399 1.170 -1.150 0.059 RESID 134 (R): -4.198 -1.317 -0.329 -1.385 0.492 -0.183 RESID 135 (I): -3.226 0.020 0.194 0.740 -0.167 -0.402 RESID 136 (G): -0.927 ----- 0.269 2.610 ----- 0.531 RESID 137 (V): -10.318 0.775 1.005 -0.796 1.199 0.146 RESID 138 (G): 2.779 ----- -2.934 1.075 ----- 0.788 RESID 139 (R): -8.309 -0.853 0.448 -0.203 -0.403 -0.745 RESID 141 (P): ----- 0.202 0.674 0.518 2.614 ----- RESID 142 (G): -1.027 ----- 1.369 -0.570 ----- 0.883 RESID 143 (R): ----- -0.325 0.263 0.765 0.859 ----- RESID 144 (K): 1.389 -0.534 -0.083 1.775 -2.183 -0.475 RESID 145 (D): 4.331 -0.104 -0.055 -0.357 0.219 -0.066 RESID 146 (P): ----- 0.120 0.137 0.784 0.875 ----- RESID 147 (A): -0.788 -0.008 0.726 -0.037 0.261 -0.242 RESID 148 (A): -0.277 -0.050 0.901 0.547 -0.464 -0.412 RESID 149 (F): 1.449 -0.482 0.996 0.444 2.054 0.816 RESID 150 (V): -10.144 0.152 -1.860 -0.469 -0.805 -0.440 RESID 151 (L): 5.104 0.042 -0.922 -1.683 -2.032 -0.331 RESID 152 (E): 1.931 -0.317 1.204 -1.772 1.032 -0.570 RESID 153 (N): -4.763 -0.241 1.783 -0.472 -1.625 -0.880 RESID 154 (F): -1.063 -0.547 1.680 3.048 0.380 -0.673 RESID 155 (T): -7.144 0.244 0.487 1.667 0.526 0.428 RESID 156 (A): 0.052 0.021 0.501 1.935 -0.532 0.573 RESID 157 (A): -2.772 0.091 2.325 0.542 0.433 -0.218 RESID 158 (E): 1.281 0.939 1.349 0.145 2.298 -0.911 RESID 159 (R): -0.319 -0.425 -0.616 2.261 0.936 1.338 RESID 160 (A): -3.938 -0.013 0.048 -0.360 0.239 -0.210 RESID 161 (E): -0.975 -0.021 -0.244 0.576 2.274 0.013 RESID 162 (V): -1.172 0.333 -2.243 0.185 0.828 0.290 RESID 163 (P): ----- -0.194 0.513 0.710 -0.385 ----- RESID 164 (T): -3.064 0.279 -1.017 -1.096 0.241 -0.534 RESID 165 (I): 2.837 0.050 0.026 -0.185 1.078 -0.121 RESID 166 (V): -1.562 -0.068 -0.122 -0.407 0.187 1.004 RESID 167 (E): 2.102 -0.325 -0.280 1.087 0.082 -0.311 RESID 168 (Q): -0.841 -0.181 0.572 1.166 0.435 0.104 RESID 169 (A): 1.447 0.002 0.792 0.281 1.064 0.569 RESID 170 (A): 3.921 -0.055 -0.298 0.787 -1.148 0.528 RESID 171 (D): 2.210 -0.156 1.305 0.769 -1.101 0.787 RESID 172 (A): 1.126 -0.234 -1.376 -0.235 1.041 1.681 RESID 173 (T): 2.859 0.535 -1.016 1.495 -0.536 -0.609 RESID 174 (E): -2.478 -0.420 -0.479 2.489 0.852 0.145 RESID 175 (L): -1.850 -0.215 0.191 0.757 0.597 0.740 RESID 176 (L): 1.355 -0.582 -0.851 0.201 -0.392 0.371 RESID 177 (I): -0.552 0.272 -0.533 1.260 0.520 -0.040 RESID 178 (A): -2.425 0.968 1.524 0.065 1.320 0.525 RESID 179 (Q): -1.534 0.140 1.660 -0.497 0.216 0.494 RESID 180 (G): 0.209 ----- -1.157 -0.764 ----- -0.189 RESID 181 (L): ----- -0.466 -1.189 1.783 0.329 ----- RESID 182 (E): -1.763 0.039 0.417 0.676 -0.717 0.208 RESID 183 (P): ----- 0.044 2.254 -0.720 0.072 ----- RESID 184 (A): -1.213 -0.265 0.214 0.584 -0.423 -0.208 RESID 185 (Q): 1.148 -1.045 -0.583 0.646 0.152 0.776 RESID 186 (N): -3.622 -0.556 0.210 0.976 -0.610 -0.539 RESID 187 (T): -2.089 0.139 -1.509 -0.940 0.697 -0.927 RESID 188 (V): 0.731 0.401 1.843 -0.308 -0.032 0.858 RESID 189 (H): -2.446 0.345 -0.897 -2.715 -2.248 1.147 RESID 190 (A): -0.684 0.464 0.797 0.043 0.743 -0.520 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 163 Average Difference: 0.505 +/- 3.444 ppm DATA CS_STAT_INFO HA RMS: 0.470 ppm Count: 205 Average Difference: 0.071 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 1.227 ppm Count: 182 Average Difference: -0.038 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 182 Average Difference: -0.287 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.340 ppm Count: 159 Average Difference: -0.525 +/- 1.236 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 163 Average Difference: -0.167 +/- 0.695 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 127.229 -2.046 RESID 2 (A): HA 4.177 4.177 4.546 -0.369 RESID 2 (A): C 174.029 174.029 176.898 -2.869 RESID 2 (A): CA 51.859 51.859 51.539 0.320 RESID 2 (A): CB 19.596 19.596 18.406 1.190 RESID 2 (A): H 8.096 8.096 8.660 -0.564 RESID 3 (E): N 113.075 113.075 124.224 -11.149 RESID 3 (E): HA 4.199 4.199 4.702 -0.503 RESID 3 (E): C 175.812 175.812 174.458 1.354 RESID 3 (E): CA 53.503 53.503 53.050 0.453 RESID 3 (E): CB 31.584 31.584 30.153 1.431 RESID 3 (E): H 7.483 7.483 8.138 -0.655 RESID 4 (P): HA 4.775 4.775 4.832 -0.057 RESID 4 (P): C 174.213 174.213 176.415 -2.202 RESID 4 (P): CA 62.271 62.271 61.807 0.464 RESID 4 (P): CB 34.529 34.529 32.164 2.365 RESID 5 (L): N 120.181 120.181 125.071 -4.890 RESID 5 (L): HA 4.300 4.300 4.222 0.078 RESID 5 (L): C 174.926 174.926 176.170 -1.244 RESID 5 (L): CA 54.188 54.188 54.731 -0.543 RESID 5 (L): CB 45.694 45.694 42.616 3.078 RESID 5 (L): H 7.953 7.953 8.440 -0.487 RESID 6 (L): N 124.663 124.663 125.706 -1.043 RESID 6 (L): HA 5.287 5.287 4.591 0.696 RESID 6 (L): C 173.293 173.293 174.843 -1.550 RESID 6 (L): CA 52.887 52.887 53.810 -0.923 RESID 6 (L): CB 45.694 45.694 42.892 2.802 RESID 6 (L): H 8.456 8.456 8.484 -0.028 RESID 7 (V): N 128.364 128.364 129.091 -0.727 RESID 7 (V): HA 4.999 4.999 4.704 0.295 RESID 7 (V): C 174.006 174.006 174.728 -0.722 RESID 7 (V): CA 60.353 60.353 61.456 -1.103 RESID 7 (V): CB 32.698 32.698 32.317 0.381 RESID 7 (V): H 9.456 9.456 8.386 1.070 RESID 8 (V): N 126.000 126.000 121.473 4.527 RESID 8 (V): HA 5.054 5.054 5.280 -0.226 RESID 8 (V): C 175.433 175.433 174.895 0.538 RESID 8 (V): CA 59.737 59.737 58.422 1.315 RESID 8 (V): CB 35.556 35.556 35.225 0.331 RESID 8 (V): H 9.571 9.571 8.697 0.874 RESID 9 (G): N 112.757 112.757 107.467 5.290 RESID 9 (G): C 171.378 171.378 172.995 -1.617 RESID 9 (G): CA 44.804 44.804 45.075 -0.272 RESID 9 (G): H 8.692 8.692 8.046 0.646 RESID 10 (L): N 119.466 119.466 121.607 -2.141 RESID 10 (L): HA 4.733 4.733 4.177 0.556 RESID 10 (L): C 175.715 175.715 177.114 -1.399 RESID 10 (L): CA 54.188 54.188 54.987 -0.799 RESID 10 (L): CB 42.543 42.543 42.001 0.542 RESID 10 (L): H 7.147 7.147 7.918 -0.771 RESID 11 (G): N 109.192 109.192 110.135 -0.943 RESID 11 (G): C 170.233 170.233 172.840 -2.607 RESID 11 (G): CA 44.393 44.393 43.886 0.507 RESID 11 (G): H 7.281 7.281 8.497 -1.216 RESID 12 (N): N 115.701 115.701 117.103 -1.402 RESID 12 (N): HA 4.762 4.762 5.083 -0.321 RESID 12 (N): C 173.746 173.746 174.207 -0.461 RESID 12 (N): CA 49.941 49.941 49.661 0.280 RESID 12 (N): CB 41.516 41.516 39.601 1.915 RESID 12 (N): H 8.946 8.946 7.605 1.341 RESID 13 (P): HA 4.415 4.415 4.755 -0.340 RESID 13 (P): C 177.498 177.498 176.813 0.685 RESID 13 (P): CA 62.254 62.254 62.800 -0.546 RESID 13 (P): CB 31.926 31.926 32.248 -0.322 RESID 14 (G): N 108.978 108.978 105.782 3.196 RESID 14 (G): C 174.878 174.878 172.715 2.163 RESID 14 (G): CA 47.133 47.133 44.388 2.745 RESID 14 (G): H 8.464 8.464 7.469 0.995 RESID 16 (T): HA 4.265 4.265 4.047 0.218 RESID 16 (T): C 175.848 175.848 175.593 0.255 RESID 16 (T): CA 65.148 65.148 65.853 -0.705 RESID 16 (T): CB 68.505 68.505 68.343 0.162 RESID 17 (Y): N 117.133 117.133 118.524 -1.391 RESID 17 (Y): HA 4.656 4.656 4.882 -0.226 RESID 17 (Y): C 177.649 177.649 175.983 1.666 RESID 17 (Y): CA 58.367 58.367 57.907 0.460 RESID 17 (Y): CB 39.324 39.324 37.901 1.423 RESID 17 (Y): H 7.025 7.025 7.666 -0.641 RESID 18 (A): N 122.126 122.126 121.633 0.493 RESID 18 (A): HA 4.354 4.354 4.322 0.032 RESID 18 (A): C 178.212 178.212 177.746 0.466 RESID 18 (A): CA 55.627 55.627 53.732 1.895 RESID 18 (A): CB 19.939 19.939 18.779 1.160 RESID 18 (A): H 7.100 7.100 7.229 -0.129 RESID 19 (K): N 115.311 115.311 117.511 -2.200 RESID 19 (K): HA 4.683 4.683 4.321 0.362 RESID 19 (K): C 175.640 175.640 176.150 -0.510 RESID 19 (K): CA 54.942 54.942 55.632 -0.690 RESID 19 (K): CB 32.063 32.063 31.055 1.008 RESID 19 (K): H 8.648 8.648 8.235 0.413 RESID 20 (T): N 108.478 108.478 108.250 0.228 RESID 20 (T): HA 4.392 4.392 4.799 -0.407 RESID 20 (T): C 175.752 175.752 175.250 0.502 RESID 20 (T): CA 60.970 60.970 59.201 1.769 RESID 20 (T): CB 72.932 72.932 71.474 1.458 RESID 20 (T): H 7.349 7.349 7.251 0.098 RESID 21 (R): N 117.638 117.638 118.279 -0.641 RESID 21 (R): HA 3.706 3.706 4.669 -0.963 RESID 21 (R): C 177.480 177.480 176.707 0.773 RESID 21 (R): CA 60.083 60.083 56.861 3.222 RESID 21 (R): CB 29.957 29.957 30.354 -0.397 RESID 21 (R): H 7.011 7.011 8.901 -1.890 RESID 22 (H): N 115.074 115.074 115.526 -0.452 RESID 22 (H): HA 3.861 3.861 4.695 -0.834 RESID 22 (H): C 173.274 173.274 173.956 -0.682 RESID 22 (H): CA 53.434 53.434 55.927 -2.493 RESID 22 (H): CB 29.460 29.460 30.008 -0.548 RESID 22 (H): H 8.162 8.162 7.291 0.871 RESID 23 (N): N 116.439 116.439 116.044 0.395 RESID 23 (N): HA 4.785 4.785 5.056 -0.271 RESID 23 (N): C 177.104 177.104 175.229 1.875 RESID 23 (N): CA 53.024 53.024 52.308 0.716 RESID 23 (N): CB 38.776 38.776 39.389 -0.613 RESID 23 (N): H 7.730 7.730 7.572 0.158 RESID 24 (L): N 123.226 123.226 122.072 1.154 RESID 24 (L): HA 4.346 4.346 4.089 0.257 RESID 24 (L): C 178.681 178.681 178.415 0.266 RESID 24 (L): CA 59.531 59.531 58.325 1.206 RESID 24 (L): CB 43.982 43.982 41.424 2.558 RESID 24 (L): H 7.939 7.939 7.763 0.176 RESID 25 (G): N 104.146 104.146 107.477 -3.331 RESID 25 (G): C 176.635 176.635 176.110 0.525 RESID 25 (G): CA 48.640 48.640 46.914 1.726 RESID 25 (G): H 9.209 9.209 7.937 1.272 RESID 26 (F): N 123.654 123.654 123.307 0.347 RESID 26 (F): HA 4.120 4.120 4.207 -0.087 RESID 26 (F): C 177.498 177.498 177.575 -0.077 RESID 26 (F): CA 58.778 58.778 61.642 -2.864 RESID 26 (F): CB 37.269 37.269 39.430 -2.161 RESID 26 (F): H 7.089 7.089 8.408 -1.319 RESID 27 (M): N 117.508 117.508 118.387 -0.879 RESID 27 (M): HA 4.257 4.257 4.143 0.114 RESID 27 (M): C 179.977 179.977 178.288 1.689 RESID 27 (M): CA 59.839 59.839 59.765 0.074 RESID 27 (M): CB 33.377 33.377 32.857 0.520 RESID 27 (M): H 8.061 8.061 7.608 0.453 RESID 28 (V): N 119.068 119.068 119.683 -0.615 RESID 28 (V): HA 3.622 3.622 3.519 0.103 RESID 28 (V): C 177.818 177.818 177.992 -0.174 RESID 28 (V): CA 65.970 65.970 66.519 -0.549 RESID 28 (V): CB 32.063 32.063 31.444 0.619 RESID 28 (V): H 8.325 8.325 8.094 0.231 RESID 29 (A): N 123.327 123.327 121.745 1.582 RESID 29 (A): HA 4.028 4.028 3.848 0.180 RESID 29 (A): C 178.831 178.831 179.296 -0.465 RESID 29 (A): CA 56.038 56.038 55.506 0.532 RESID 29 (A): CB 17.473 17.473 18.082 -0.609 RESID 29 (A): H 8.647 8.647 8.011 0.636 RESID 30 (D): N 118.148 118.148 118.303 -0.155 RESID 30 (D): HA 4.679 4.679 4.281 0.398 RESID 30 (D): C 180.089 180.089 178.745 1.344 RESID 30 (D): CA 58.161 58.161 58.386 -0.225 RESID 30 (D): CB 39.666 39.666 40.703 -1.037 RESID 30 (D): H 8.574 8.574 7.444 1.130 RESID 31 (V): N 123.410 123.410 116.626 6.784 RESID 31 (V): HA 3.795 3.795 3.832 -0.037 RESID 31 (V): C 180.070 180.070 177.278 2.792 RESID 31 (V): CA 66.724 66.724 65.731 0.993 RESID 31 (V): CB 31.584 31.584 31.897 -0.313 RESID 31 (V): H 7.482 7.482 7.487 -0.005 RESID 32 (L): N 121.772 121.772 116.798 4.974 RESID 32 (L): HA 3.866 3.866 4.371 -0.505 RESID 32 (L): C 178.249 178.249 179.104 -0.855 RESID 32 (L): CA 58.367 58.367 57.248 1.119 RESID 32 (L): CB 42.269 42.269 40.794 1.475 RESID 32 (L): H 8.785 8.785 7.677 1.108 RESID 33 (A): N 122.901 122.901 122.326 0.575 RESID 33 (A): HA 3.610 3.610 4.056 -0.446 RESID 33 (A): C 179.808 179.808 179.117 0.691 RESID 33 (A): CA 55.832 55.832 54.650 1.182 RESID 33 (A): CB 18.569 18.569 18.235 0.334 RESID 33 (A): H 8.711 8.711 7.713 0.998 RESID 34 (G): N 105.309 105.309 105.093 0.216 RESID 34 (G): C 176.184 176.184 176.096 0.088 RESID 34 (G): CA 46.790 46.790 46.395 0.395 RESID 34 (G): H 7.665 7.665 7.931 -0.266 RESID 35 (R): N 121.117 121.117 120.036 1.081 RESID 35 (R): HA 4.115 4.115 4.138 -0.023 RESID 35 (R): C 178.812 178.812 177.876 0.936 RESID 35 (R): CA 59.394 59.394 57.652 1.742 RESID 35 (R): CB 29.666 29.666 29.677 -0.011 RESID 35 (R): H 7.623 7.623 7.467 0.156 RESID 36 (I): N 120.413 120.413 115.868 4.545 RESID 36 (I): HA 3.722 3.722 4.113 -0.391 RESID 36 (I): C 177.142 177.142 176.781 0.361 RESID 36 (I): CA 64.600 64.600 61.145 3.454 RESID 36 (I): CB 38.776 38.776 38.225 0.551 RESID 36 (I): H 7.950 7.950 7.580 0.370 RESID 37 (G): N 107.419 107.419 107.638 -0.219 RESID 37 (G): C 174.307 174.307 174.938 -0.631 RESID 37 (G): CA 45.420 45.420 45.004 0.416 RESID 37 (G): H 8.305 8.305 7.417 0.888 RESID 38 (S): N 113.320 113.320 119.538 -6.218 RESID 38 (S): HA 4.683 4.683 4.636 0.047 RESID 38 (S): C 171.472 171.472 172.996 -1.524 RESID 38 (S): CA 56.654 56.654 58.466 -1.812 RESID 38 (S): CB 66.244 66.244 63.249 2.995 RESID 38 (S): H 7.101 7.101 7.868 -0.767 RESID 39 (A): N 123.838 123.838 126.723 -2.885 RESID 39 (A): HA 4.402 4.402 4.653 -0.251 RESID 39 (A): C 177.708 177.708 176.003 1.705 RESID 39 (A): CA 50.695 50.695 52.581 -1.886 RESID 39 (A): CB 20.624 20.624 20.782 -0.158 RESID 39 (A): H 8.032 8.032 8.261 -0.229 RESID 40 (F): N 118.117 118.117 122.306 -4.189 RESID 40 (F): HA 4.039 4.039 5.178 -1.139 RESID 40 (F): C 176.672 176.672 175.978 0.694 RESID 40 (F): CA 59.942 59.942 56.779 3.163 RESID 40 (F): CB 40.694 40.694 41.137 -0.443 RESID 40 (F): H 8.066 8.066 8.577 -0.511 RESID 41 (K): N 120.915 120.915 119.473 1.442 RESID 41 (K): HA 4.762 4.762 4.659 0.103 RESID 41 (K): C 176.034 176.034 175.396 0.638 RESID 41 (K): CA 54.736 54.736 54.941 -0.205 RESID 41 (K): CB 36.310 36.310 34.754 1.556 RESID 41 (K): H 8.593 8.593 8.768 -0.175 RESID 42 (V): N 123.504 123.504 121.644 1.860 RESID 42 (V): HA 3.832 3.832 4.140 -0.308 RESID 42 (V): C 175.377 175.377 174.802 0.575 RESID 42 (V): CA 64.874 64.874 63.563 1.310 RESID 42 (V): CB 31.926 31.926 31.461 0.465 RESID 42 (V): H 8.707 8.707 8.479 0.228 RESID 43 (H): N 132.195 132.195 126.903 5.292 RESID 43 (H): HA 4.525 4.525 4.813 -0.288 RESID 43 (H): C 175.104 175.104 174.800 0.304 RESID 43 (H): CA 56.106 56.106 55.783 0.323 RESID 43 (H): CB 31.721 31.721 32.954 -1.233 RESID 43 (H): H 9.354 9.354 8.242 1.112 RESID 45 (K): HA 3.940 3.940 4.230 -0.290 RESID 45 (K): C 177.001 177.001 178.026 -1.025 RESID 45 (K): CA 58.367 58.367 58.577 -0.210 RESID 45 (K): CB 32.200 32.200 31.077 1.123 RESID 46 (S): N 111.577 111.577 115.096 -3.519 RESID 46 (S): HA 4.414 4.414 4.605 -0.191 RESID 46 (S): C 174.926 174.926 175.233 -0.307 RESID 46 (S): CA 60.011 60.011 59.090 0.921 RESID 46 (S): CB 65.354 65.354 63.666 1.688 RESID 46 (S): H 7.746 7.746 8.518 -0.772 RESID 47 (G): N 112.402 112.402 108.319 4.083 RESID 47 (G): C 173.180 173.180 173.189 -0.009 RESID 47 (G): CA 45.215 45.215 44.850 0.365 RESID 47 (G): H 8.692 8.692 8.406 0.286 RESID 48 (A): N 120.322 120.322 121.731 -1.409 RESID 48 (A): HA 4.416 4.416 4.613 -0.197 RESID 48 (A): C 175.621 175.621 175.746 -0.125 RESID 48 (A): CA 51.585 51.585 50.996 0.589 RESID 48 (A): CB 19.802 19.802 21.283 -1.481 RESID 48 (A): H 7.740 7.740 7.504 0.236 RESID 49 (E): N 116.907 116.907 120.275 -3.368 RESID 49 (E): HA 4.926 4.926 4.520 0.406 RESID 49 (E): C 176.184 176.184 175.809 0.375 RESID 49 (E): CA 55.558 55.558 56.872 -1.314 RESID 49 (E): CB 31.858 31.858 30.701 1.157 RESID 49 (E): H 8.262 8.262 8.640 -0.378 RESID 50 (V): N 117.403 117.403 119.214 -1.811 RESID 50 (V): HA 5.840 5.840 5.055 0.785 RESID 50 (V): C 176.053 176.053 173.748 2.305 RESID 50 (V): CA 60.011 60.011 60.050 -0.039 RESID 50 (V): CB 38.091 38.091 34.762 3.329 RESID 50 (V): H 9.223 9.223 8.210 1.013 RESID 51 (V): N 125.278 125.278 124.276 1.002 RESID 51 (V): HA 4.151 4.151 3.677 0.474 RESID 51 (V): C 173.706 173.706 173.767 -0.061 RESID 51 (V): CA 61.449 61.449 59.260 2.189 RESID 51 (V): CB 35.899 35.899 34.001 1.898 RESID 51 (V): H 9.266 9.266 8.766 0.500 RESID 52 (T): N 115.674 115.674 123.344 -7.670 RESID 52 (T): HA 5.168 5.168 4.460 0.708 RESID 52 (T): C 173.669 173.669 174.168 -0.499 RESID 52 (T): CA 58.709 58.709 61.668 -2.959 RESID 52 (T): CB 70.628 70.628 69.376 1.252 RESID 52 (T): H 8.243 8.243 6.977 1.266 RESID 53 (G): N 108.122 108.122 113.966 -5.844 RESID 53 (G): C 170.721 170.721 171.457 -0.736 RESID 53 (G): CA 45.489 45.489 45.446 0.043 RESID 53 (G): H 7.908 7.908 7.971 -0.063 RESID 54 (R): N 120.750 120.750 120.093 0.657 RESID 54 (R): HA 5.105 5.105 4.911 0.194 RESID 54 (R): C 175.095 175.095 174.806 0.289 RESID 54 (R): CA 55.010 55.010 55.107 -0.097 RESID 54 (R): CB 32.474 32.474 32.624 -0.150 RESID 54 (R): H 8.379 8.379 8.312 0.067 RESID 55 (L): N 123.787 123.787 124.289 -0.502 RESID 55 (L): HA 4.427 4.427 4.564 -0.137 RESID 55 (L): C 175.058 175.058 177.274 -2.216 RESID 55 (L): CA 53.572 53.572 54.116 -0.544 RESID 55 (L): CB 45.968 45.968 42.769 3.199 RESID 55 (L): H 8.777 8.777 8.185 0.592 RESID 56 (A): N 127.548 127.548 127.042 0.506 RESID 56 (A): HA 3.930 3.930 4.013 -0.083 RESID 56 (A): C 177.855 177.855 177.134 0.721 RESID 56 (A): CA 53.092 53.092 54.049 -0.957 RESID 56 (A): CB 17.610 17.610 17.754 -0.144 RESID 56 (A): H 9.275 9.275 8.996 0.279 RESID 57 (G): N 103.215 103.215 103.065 0.150 RESID 57 (G): C 174.157 174.157 174.137 0.020 RESID 57 (G): CA 45.694 45.694 45.537 0.157 RESID 57 (G): H 8.507 8.507 8.547 -0.040 RESID 58 (T): N 119.802 119.802 119.781 0.021 RESID 58 (T): HA 4.411 4.411 4.602 -0.191 RESID 58 (T): C 172.711 172.711 173.759 -1.048 RESID 58 (T): CA 62.134 62.134 61.901 0.233 RESID 58 (T): CB 71.313 71.313 70.352 0.961 RESID 58 (T): H 8.017 8.017 7.636 0.381 RESID 59 (S): N 122.901 122.901 119.668 3.233 RESID 59 (S): HA 4.492 4.492 4.666 -0.174 RESID 59 (S): C 173.537 173.537 174.262 -0.725 RESID 59 (S): CA 59.600 59.600 58.382 1.218 RESID 59 (S): CB 63.367 63.367 63.449 -0.082 RESID 59 (S): H 9.013 9.013 8.533 0.480 RESID 60 (V): N 119.354 119.354 114.471 4.883 RESID 60 (V): HA 5.060 5.060 4.679 0.381 RESID 60 (V): C 174.926 174.926 173.911 1.015 RESID 60 (V): CA 59.326 59.326 59.749 -0.423 RESID 60 (V): CB 36.378 36.378 35.647 0.731 RESID 60 (V): H 8.836 8.836 8.966 -0.130 RESID 61 (V): N 124.480 124.480 121.431 3.049 RESID 61 (V): HA 4.165 4.165 4.145 0.020 RESID 61 (V): C 173.218 173.218 174.144 -0.926 RESID 61 (V): CA 61.929 61.929 60.645 1.284 RESID 61 (V): CB 32.474 32.474 31.925 0.548 RESID 61 (V): H 8.507 8.507 8.834 -0.327 RESID 62 (L): N 129.499 129.499 130.413 -0.914 RESID 62 (L): HA 5.472 5.472 4.920 0.552 RESID 62 (L): C 175.095 175.095 174.374 0.721 RESID 62 (L): CA 52.750 52.750 52.815 -0.065 RESID 62 (L): CB 44.872 44.872 43.123 1.749 RESID 62 (L): H 9.202 9.202 7.910 1.292 RESID 63 (A): N 126.661 126.661 129.858 -3.197 RESID 63 (A): HA 5.872 5.872 5.425 0.447 RESID 63 (A): C 175.583 175.583 175.331 0.252 RESID 63 (A): CA 50.284 50.284 50.681 -0.397 RESID 63 (A): CB 25.556 25.556 22.660 2.896 RESID 63 (A): H 9.567 9.567 8.295 1.272 RESID 64 (K): N 117.967 117.967 122.573 -4.606 RESID 64 (K): HA 5.000 5.000 5.088 -0.088 RESID 64 (K): C 174.057 174.057 173.796 0.261 RESID 64 (K): CA 53.298 53.298 52.711 0.587 RESID 64 (K): CB 34.734 34.734 33.719 1.015 RESID 64 (K): H 8.422 8.422 7.815 0.607 RESID 65 (P): HA 4.534 4.534 4.769 -0.235 RESID 65 (P): C 174.946 174.946 176.920 -1.974 RESID 65 (P): CA 62.682 62.682 62.079 0.603 RESID 65 (P): CB 32.748 32.748 33.099 -0.351 RESID 66 (R): N 121.057 121.057 117.990 3.067 RESID 66 (R): HA 4.517 4.517 4.631 -0.114 RESID 66 (R): C 175.264 175.264 175.262 0.002 RESID 66 (R): CA 54.942 54.942 56.425 -1.483 RESID 66 (R): CB 31.241 31.241 30.811 0.430 RESID 66 (R): H 9.377 9.377 8.712 0.665 RESID 67 (C): N 115.093 115.093 117.340 -2.247 RESID 67 (C): HA 4.706 4.706 4.666 0.040 RESID 67 (C): C 172.092 172.092 174.856 -2.764 RESID 67 (C): CA 54.325 54.325 57.458 -3.133 RESID 67 (C): CB 30.899 30.899 30.160 0.739 RESID 67 (C): H 7.303 7.303 7.698 -0.395 RESID 68 (Y): N 115.888 115.888 119.047 -3.159 RESID 68 (Y): HA 4.420 4.420 4.321 0.099 RESID 68 (Y): C 178.080 178.080 178.287 -0.207 RESID 68 (Y): CA 59.874 59.874 59.116 0.758 RESID 68 (Y): CB 38.365 38.365 38.819 -0.454 RESID 68 (Y): H 8.201 8.201 8.361 -0.160 RESID 69 (M): N 119.802 119.802 118.432 1.370 RESID 69 (M): HA 4.137 4.137 4.065 0.072 RESID 69 (M): C 175.076 175.076 176.722 -1.646 RESID 69 (M): CA 58.641 58.641 58.401 0.240 RESID 69 (M): CB 33.090 33.090 32.697 0.393 RESID 69 (M): H 8.367 8.367 8.814 -0.447 RESID 70 (N): HA 4.295 4.295 4.590 -0.295 RESID 70 (N): C 175.274 175.274 175.919 -0.645 RESID 70 (N): CA 55.284 55.284 55.232 0.052 RESID 70 (N): CB 37.474 37.474 38.602 -1.128 RESID 71 (E): N 117.111 117.111 116.464 0.647 RESID 71 (E): HA 4.754 4.754 4.456 0.298 RESID 71 (E): C 176.823 176.823 178.012 -1.189 RESID 71 (E): CA 55.421 55.421 56.345 -0.924 RESID 71 (E): CB 31.036 31.036 29.739 1.297 RESID 71 (E): H 8.007 8.007 8.073 -0.066 RESID 72 (S): N 115.827 115.827 116.621 -0.794 RESID 72 (S): HA 4.726 4.726 4.266 0.460 RESID 72 (S): C 177.029 177.029 176.924 0.105 RESID 72 (S): CA 63.778 63.778 61.617 2.161 RESID 72 (S): CB 63.890 63.890 62.700 1.190 RESID 72 (S): H 7.703 7.703 7.805 -0.102 RESID 73 (G): N 109.887 109.887 108.279 1.608 RESID 73 (G): C 173.988 173.988 175.438 -1.450 RESID 73 (G): CA 48.434 48.434 46.664 1.770 RESID 73 (G): H 9.527 9.527 8.391 1.136 RESID 74 (R): N 119.068 119.068 118.838 0.230 RESID 74 (R): HA 4.179 4.179 4.113 0.066 RESID 74 (R): C 176.973 176.973 178.111 -1.138 RESID 74 (R): CA 58.024 58.024 58.063 -0.039 RESID 74 (R): CB 29.666 29.666 29.380 0.287 RESID 74 (R): H 8.207 8.207 7.467 0.740 RESID 75 (Q): N 113.474 113.474 116.126 -2.652 RESID 75 (Q): HA 4.623 4.623 4.380 0.243 RESID 75 (Q): C 175.840 175.840 177.957 -2.117 RESID 75 (Q): CA 57.613 57.613 56.607 1.006 RESID 75 (Q): CB 29.597 29.597 29.091 0.506 RESID 75 (Q): H 7.260 7.260 7.637 -0.377 RESID 76 (V): HA 3.430 3.430 3.664 -0.234 RESID 76 (V): C 176.463 176.463 177.579 -1.116 RESID 76 (V): CA 66.998 66.998 66.130 0.868 RESID 76 (V): CB 32.474 32.474 31.343 1.131 RESID 77 (G): N 104.918 104.918 108.319 -3.401 RESID 77 (G): C 175.472 175.472 173.279 2.193 RESID 77 (G): CA 48.229 48.229 48.434 -0.205 RESID 77 (G): H 8.541 8.541 8.105 0.436 RESID 78 (P): HA 4.217 4.217 4.168 0.049 RESID 78 (P): C 179.208 179.208 177.779 1.429 RESID 78 (P): CA 65.148 65.148 64.990 0.158 RESID 78 (P): CB 32.268 32.268 30.982 1.286 RESID 79 (L): N 119.649 119.649 119.922 -0.273 RESID 79 (L): HA 3.954 3.954 3.964 -0.010 RESID 79 (L): C 177.367 177.367 179.118 -1.751 RESID 79 (L): CA 58.504 58.504 57.373 1.131 RESID 79 (L): CB 42.886 42.886 41.042 1.844 RESID 79 (L): H 7.466 7.466 7.231 0.235 RESID 80 (A): N 120.470 120.470 120.469 0.001 RESID 80 (A): HA 3.888 3.888 4.043 -0.155 RESID 80 (A): C 179.939 179.939 179.695 0.244 RESID 80 (A): CA 55.490 55.490 55.272 0.218 RESID 80 (A): CB 17.610 17.610 18.475 -0.865 RESID 80 (A): H 8.279 8.279 8.132 0.147 RESID 81 (K): N 116.408 116.408 115.895 0.513 RESID 81 (K): HA 4.094 4.094 4.234 -0.140 RESID 81 (K): C 179.920 179.920 177.938 1.982 RESID 81 (K): CA 58.915 58.915 58.444 0.471 RESID 81 (K): CB 32.337 32.337 32.463 -0.126 RESID 81 (K): H 7.798 7.798 7.494 0.304 RESID 82 (F): N 121.199 121.199 115.838 5.361 RESID 82 (F): HA 4.035 4.035 4.339 -0.304 RESID 82 (F): C 177.254 177.254 176.396 0.858 RESID 82 (F): CA 61.449 61.449 58.450 2.999 RESID 82 (F): CB 38.913 38.913 38.877 0.036 RESID 82 (F): H 8.489 8.489 7.636 0.853 RESID 83 (Y): N 114.176 114.176 115.516 -1.340 RESID 83 (Y): HA 4.404 4.404 4.592 -0.188 RESID 83 (Y): C 173.368 173.368 175.732 -2.364 RESID 83 (Y): CA 59.600 59.600 57.984 1.616 RESID 83 (Y): CB 39.050 39.050 39.773 -0.723 RESID 83 (Y): H 7.634 7.634 7.507 0.127 RESID 84 (S): N 114.910 114.910 114.165 0.745 RESID 84 (S): HA 4.020 4.020 4.255 -0.235 RESID 84 (S): C 173.518 173.518 174.582 -1.064 RESID 84 (S): CA 58.367 58.367 58.495 -0.127 RESID 84 (S): CB 61.244 61.244 62.375 -1.131 RESID 84 (S): H 7.674 7.674 7.923 -0.249 RESID 85 (V): N 120.291 120.291 117.821 2.470 RESID 85 (V): HA 3.957 3.957 4.373 -0.416 RESID 85 (V): C 174.171 174.171 174.049 0.122 RESID 85 (V): CA 59.326 59.326 59.540 -0.214 RESID 85 (V): CB 33.296 33.296 31.070 2.226 RESID 85 (V): H 8.456 8.456 7.538 0.918 RESID 89 (Q): HA 4.356 4.356 4.402 -0.046 RESID 89 (Q): C 179.299 179.299 174.605 4.694 RESID 89 (Q): CA 55.832 55.832 54.782 1.050 RESID 89 (Q): CB 29.255 29.255 29.480 -0.225 RESID 90 (I): N 119.343 119.343 122.193 -2.850 RESID 90 (I): HA 4.062 4.062 4.393 -0.331 RESID 90 (I): C 175.020 175.020 175.065 -0.045 RESID 90 (I): CA 60.627 60.627 61.319 -0.692 RESID 90 (I): CB 38.365 38.365 37.777 0.588 RESID 90 (I): H 7.728 7.728 7.476 0.252 RESID 91 (V): N 127.979 127.979 123.644 4.335 RESID 91 (V): HA 4.454 4.454 5.317 -0.863 RESID 91 (V): C 174.119 174.119 174.030 0.089 RESID 91 (V): CA 60.490 60.490 59.466 1.024 RESID 91 (V): CB 34.597 34.597 34.748 -0.151 RESID 91 (V): H 9.358 9.358 9.073 0.285 RESID 92 (V): N 127.153 127.153 125.037 2.116 RESID 92 (V): HA 4.155 4.155 5.222 -1.067 RESID 92 (V): C 174.326 174.326 174.316 0.010 RESID 92 (V): CA 61.107 61.107 59.419 1.688 RESID 92 (V): CB 33.570 33.570 36.057 -2.487 RESID 92 (V): H 9.268 9.268 8.566 0.702 RESID 93 (I): N 128.894 128.894 130.062 -1.168 RESID 93 (I): HA 5.000 5.000 4.339 0.661 RESID 93 (I): C 174.945 174.945 174.862 0.083 RESID 93 (I): CA 60.970 60.970 60.339 0.631 RESID 93 (I): CB 39.461 39.461 35.834 3.627 RESID 93 (I): H 9.198 9.198 8.856 0.342 RESID 94 (H): N 121.624 121.624 127.101 -5.477 RESID 94 (H): HA 5.424 5.424 4.874 0.550 RESID 94 (H): C 171.510 171.510 173.071 -1.561 RESID 94 (H): CA 54.188 54.188 54.723 -0.535 RESID 94 (H): CB 32.748 32.748 34.489 -1.741 RESID 94 (H): H 8.762 8.762 8.695 0.067 RESID 95 (D): N 115.353 115.353 119.650 -4.297 RESID 95 (D): HA 5.104 5.104 4.735 0.369 RESID 95 (D): C 177.555 177.555 174.948 2.607 RESID 95 (D): CA 52.818 52.818 53.283 -0.465 RESID 95 (D): CB 42.064 42.064 42.025 0.039 RESID 95 (D): H 10.045 10.045 8.590 1.455 RESID 96 (E): N 125.562 125.562 119.740 5.822 RESID 96 (E): HA 5.234 5.234 4.825 0.409 RESID 96 (E): C 175.245 175.245 176.434 -1.189 RESID 96 (E): CA 54.599 54.599 55.299 -0.700 RESID 96 (E): CB 34.255 34.255 33.203 1.052 RESID 96 (E): H 9.100 9.100 8.186 0.914 RESID 97 (L): N 130.882 130.882 121.234 9.648 RESID 97 (L): HA 4.508 4.508 4.458 0.050 RESID 97 (L): C 177.911 177.911 177.654 0.257 RESID 97 (L): CA 56.928 56.928 55.573 1.355 RESID 97 (L): CB 43.639 43.639 41.685 1.954 RESID 97 (L): H 8.774 8.774 8.645 0.130 RESID 98 (D): N 114.282 114.282 118.129 -3.847 RESID 98 (D): HA 4.465 4.465 4.396 0.069 RESID 98 (D): C 175.339 175.339 176.102 -0.763 RESID 98 (D): CA 55.969 55.969 55.431 0.538 RESID 98 (D): CB 40.625 40.625 40.827 -0.202 RESID 98 (D): H 8.729 8.729 8.542 0.187 RESID 99 (I): N 116.163 116.163 119.895 -3.732 RESID 99 (I): HA 3.886 3.886 4.395 -0.509 RESID 99 (I): C 174.044 174.044 174.153 -0.109 RESID 99 (I): CA 59.394 59.394 59.292 0.102 RESID 99 (I): CB 40.968 40.968 41.935 -0.967 RESID 99 (I): H 7.149 7.149 7.209 -0.060 RESID 100 (D): N 122.370 122.370 122.230 0.140 RESID 100 (D): HA 4.301 4.301 4.666 -0.365 RESID 100 (D): C 175.321 175.321 175.886 -0.565 RESID 100 (D): CA 55.216 55.216 53.821 1.395 RESID 100 (D): CB 41.584 41.584 41.680 -0.096 RESID 100 (D): H 8.109 8.109 8.358 -0.249 RESID 101 (F): N 119.674 119.674 119.507 0.167 RESID 101 (F): HA 4.033 4.033 4.638 -0.605 RESID 101 (F): C 176.654 176.654 177.189 -0.535 RESID 101 (F): CA 59.463 59.463 60.166 -0.703 RESID 101 (F): CB 39.324 39.324 39.132 0.192 RESID 101 (F): H 8.598 8.598 8.782 -0.184 RESID 102 (G): N 116.800 116.800 112.687 4.113 RESID 102 (G): C 172.749 172.749 172.739 0.010 RESID 102 (G): CA 45.215 45.215 45.154 0.061 RESID 102 (G): H 8.550 8.550 8.254 0.296 RESID 103 (R): N 118.304 118.304 122.029 -3.725 RESID 103 (R): HA 4.538 4.538 4.399 0.139 RESID 103 (R): C 175.114 175.114 175.970 -0.856 RESID 103 (R): CA 54.736 54.736 55.591 -0.855 RESID 103 (R): CB 31.310 31.310 30.141 1.169 RESID 103 (R): H 7.730 7.730 8.236 -0.506 RESID 104 (I): N 122.440 122.440 117.605 4.835 RESID 104 (I): HA 4.971 4.971 4.329 0.642 RESID 104 (I): C 175.884 175.884 175.417 0.467 RESID 104 (I): CA 59.805 59.805 59.162 0.643 RESID 104 (I): CB 40.968 40.968 39.840 1.128 RESID 104 (I): H 8.687 8.687 8.132 0.555 RESID 105 (R): N 124.391 124.391 119.793 4.598 RESID 105 (R): HA 4.902 4.902 4.667 0.235 RESID 105 (R): C 174.157 174.157 174.299 -0.142 RESID 105 (R): CA 51.914 51.914 54.699 -2.785 RESID 105 (R): CB 34.597 34.597 32.414 2.183 RESID 105 (R): H 9.025 9.025 8.016 1.009 RESID 106 (L): N 123.612 123.612 125.308 -1.696 RESID 106 (L): HA 5.531 5.531 4.413 1.118 RESID 106 (L): C 178.303 178.303 176.518 1.785 RESID 106 (L): CA 53.161 53.161 54.158 -0.997 RESID 106 (L): CB 45.420 45.420 42.828 2.592 RESID 106 (L): H 11.263 11.263 8.489 2.774 RESID 107 (K): HA 4.076 4.076 4.556 -0.480 RESID 107 (K): C 175.241 175.241 174.561 0.680 RESID 107 (K): CA 56.419 56.419 54.205 2.214 RESID 107 (K): CB 38.913 38.913 35.796 3.117 RESID 108 (L): N 125.733 125.733 121.364 4.369 RESID 108 (L): HA 4.663 4.663 4.856 -0.193 RESID 108 (L): C 176.152 176.152 176.908 -0.756 RESID 108 (L): CA 54.325 54.325 54.383 -0.058 RESID 108 (L): CB 42.374 42.374 42.022 0.352 RESID 108 (L): H 8.488 8.488 8.479 0.009 RESID 109 (G): N 113.088 113.088 111.570 1.518 RESID 109 (G): C 171.829 171.829 173.004 -1.175 RESID 109 (G): CA 44.461 44.461 45.064 -0.603 RESID 109 (G): H 7.427 7.427 7.888 -0.461 RESID 110 (G): N 102.747 102.747 107.130 -4.383 RESID 110 (G): C 174.538 174.538 174.537 0.001 RESID 110 (G): CA 44.050 44.050 44.316 -0.267 RESID 110 (G): H 7.685 7.685 8.262 -0.577 RESID 111 (G): N 117.376 117.376 106.425 10.951 RESID 111 (G): C 172.020 172.020 173.794 -1.774 RESID 111 (G): CA 43.845 43.845 44.913 -1.068 RESID 111 (G): H 8.252 8.252 8.137 0.115 RESID 112 (E): HA 4.194 4.194 4.459 -0.265 RESID 112 (E): C 177.997 177.997 177.348 0.649 RESID 112 (E): CA 57.202 57.202 56.855 0.347 RESID 112 (E): CB 29.489 29.489 30.967 -1.478 RESID 113 (G): N 110.029 110.029 107.241 2.788 RESID 113 (G): C 175.583 175.583 174.075 1.508 RESID 113 (G): CA 46.996 46.996 44.741 2.255 RESID 113 (G): H 8.638 8.638 8.039 0.599 RESID 114 (G): N 107.830 107.830 108.844 -1.014 RESID 114 (G): C 173.838 173.838 173.015 0.823 RESID 114 (G): CA 45.352 45.352 44.870 0.482 RESID 114 (G): H 8.579 8.579 7.922 0.657 RESID 115 (H): N 122.890 122.890 122.021 0.869 RESID 115 (H): HA 4.703 4.703 4.780 -0.077 RESID 115 (H): C 176.520 176.520 174.717 1.803 RESID 115 (H): CA 57.956 57.956 54.788 3.168 RESID 115 (H): CB 32.405 32.405 33.060 -0.656 RESID 115 (H): H 7.830 7.830 7.865 -0.035 RESID 116 (N): HA 4.296 4.296 4.566 -0.270 RESID 116 (N): C 178.246 178.246 176.832 1.414 RESID 116 (N): CA 56.380 56.380 55.048 1.332 RESID 116 (N): CB 36.721 36.721 38.701 -1.980 RESID 117 (G): N 113.570 113.570 106.215 7.355 RESID 117 (G): C 175.114 175.114 175.628 -0.514 RESID 117 (G): CA 47.407 47.407 45.754 1.653 RESID 117 (G): H 9.245 9.245 7.945 1.300 RESID 118 (L): N 123.746 123.746 121.691 2.055 RESID 118 (L): HA 3.836 3.836 4.035 -0.199 RESID 118 (L): C 179.150 179.150 178.583 0.567 RESID 118 (L): CA 58.093 58.093 56.938 1.155 RESID 118 (L): CB 42.338 42.338 42.007 0.331 RESID 118 (L): H 8.133 8.133 7.388 0.745 RESID 119 (R): N 117.495 117.495 118.623 -1.128 RESID 119 (R): HA 4.061 4.061 4.175 -0.114 RESID 119 (R): C 178.400 178.400 179.022 -0.622 RESID 119 (R): CA 59.737 59.737 57.512 2.225 RESID 119 (R): CB 30.488 30.488 29.426 1.062 RESID 119 (R): H 8.234 8.234 7.675 0.559 RESID 120 (S): N 112.769 112.769 115.968 -3.199 RESID 120 (S): HA 4.218 4.218 4.250 -0.032 RESID 120 (S): C 178.568 178.568 176.516 2.052 RESID 120 (S): CA 60.901 60.901 61.707 -0.806 RESID 120 (S): CB 63.367 63.367 63.038 0.328 RESID 120 (S): H 7.283 7.283 7.662 -0.379 RESID 121 (V): N 120.291 120.291 121.034 -0.743 RESID 121 (V): HA 3.259 3.259 3.896 -0.637 RESID 121 (V): C 176.485 176.485 176.821 -0.336 RESID 121 (V): CA 68.094 68.094 65.225 2.869 RESID 121 (V): CB 31.584 31.584 31.961 -0.377 RESID 121 (V): H 8.263 8.263 7.523 0.740 RESID 122 (A): N 120.702 120.702 122.635 -1.933 RESID 122 (A): HA 4.485 4.485 3.934 0.551 RESID 122 (A): C 181.178 181.178 179.597 1.581 RESID 122 (A): CA 55.284 55.284 55.138 0.146 RESID 122 (A): CB 18.569 18.569 18.440 0.129 RESID 122 (A): H 8.708 8.708 7.938 0.770 RESID 123 (S): N 113.198 113.198 112.767 0.431 RESID 123 (S): HA 4.049 4.049 4.178 -0.129 RESID 123 (S): C 176.672 176.672 175.783 0.889 RESID 123 (S): CA 61.312 61.312 60.552 0.760 RESID 123 (S): CB 62.888 62.888 63.245 -0.357 RESID 123 (S): H 8.137 8.137 8.061 0.076 RESID 124 (A): N 122.798 122.798 123.394 -0.596 RESID 124 (A): HA 4.136 4.136 4.244 -0.108 RESID 124 (A): C 180.052 180.052 178.815 1.237 RESID 124 (A): CA 54.668 54.668 54.353 0.315 RESID 124 (A): CB 19.870 19.870 19.127 0.744 RESID 124 (A): H 7.692 7.692 7.382 0.310 RESID 125 (L): N 114.359 114.359 111.864 2.495 RESID 125 (L): HA 4.191 4.191 4.707 -0.516 RESID 125 (L): C 178.024 178.024 177.720 0.304 RESID 125 (L): CA 55.490 55.490 54.192 1.298 RESID 125 (L): CB 42.954 42.954 42.917 0.037 RESID 125 (L): H 8.219 8.219 7.403 0.816 RESID 126 (G): N 106.746 106.746 108.273 -1.527 RESID 126 (G): C 173.124 173.124 174.491 -1.367 RESID 126 (G): CA 45.557 45.557 45.522 0.035 RESID 126 (G): H 7.910 7.910 7.988 -0.078 RESID 127 (T): N 112.372 112.372 114.614 -2.242 RESID 127 (T): HA 4.586 4.586 4.503 0.083 RESID 127 (T): C 170.252 170.252 173.646 -3.394 RESID 127 (T): CA 59.463 59.463 61.116 -1.653 RESID 127 (T): CB 67.751 67.751 70.300 -2.549 RESID 127 (T): H 7.611 7.611 7.677 -0.066 RESID 128 (K): N 120.933 120.933 120.577 0.356 RESID 128 (K): HA 4.314 4.314 4.390 -0.076 RESID 128 (K): C 178.400 178.400 175.051 3.349 RESID 128 (K): CA 56.038 56.038 54.223 1.815 RESID 128 (K): CB 32.748 32.748 32.353 0.395 RESID 128 (K): H 8.075 8.075 8.167 -0.092 RESID 129 (N): N 124.675 124.675 116.819 7.856 RESID 129 (N): HA 4.304 4.304 4.342 -0.038 RESID 129 (N): C 171.284 171.284 174.905 -3.621 RESID 129 (N): CA 54.120 54.120 53.921 0.199 RESID 129 (N): CB 37.063 37.063 36.569 0.494 RESID 129 (N): H 8.736 8.736 7.489 1.247 RESID 131 (H): HA 5.091 5.091 4.711 0.380 RESID 131 (H): C 175.397 175.397 173.409 1.988 RESID 131 (H): CA 60.148 60.148 55.149 4.999 RESID 131 (H): CB 30.967 30.967 29.148 1.819 RESID 132 (R): N 119.440 119.440 127.596 -8.156 RESID 132 (R): HA 5.949 5.949 4.908 1.041 RESID 132 (R): C 174.945 174.945 175.022 -0.077 RESID 132 (R): CA 55.558 55.558 54.997 0.561 RESID 132 (R): CB 32.679 32.679 31.516 1.163 RESID 132 (R): H 9.525 9.525 7.682 1.843 RESID 133 (V): N 124.107 124.107 127.566 -3.459 RESID 133 (V): HA 4.107 4.107 4.030 0.077 RESID 133 (V): C 172.805 172.805 174.903 -2.098 RESID 133 (V): CA 62.477 62.477 62.888 -0.411 RESID 133 (V): CB 32.405 32.405 32.344 0.061 RESID 133 (V): H 8.669 8.669 8.935 -0.266 RESID 134 (R): N 123.782 123.782 128.092 -4.310 RESID 134 (R): HA 3.624 3.624 4.632 -1.008 RESID 134 (R): C 174.964 174.964 175.146 -0.182 RESID 134 (R): CA 53.914 53.914 54.778 -0.864 RESID 134 (R): CB 32.063 32.063 30.381 1.682 RESID 134 (R): H 8.822 8.822 8.003 0.819 RESID 135 (I): N 122.618 122.618 125.076 -2.458 RESID 135 (I): HA 4.300 4.300 4.270 0.030 RESID 135 (I): C 175.809 175.809 175.104 0.705 RESID 135 (I): CA 60.627 60.627 60.076 0.551 RESID 135 (I): CB 38.433 38.433 40.000 -1.567 RESID 135 (I): H 8.532 8.532 7.683 0.849 RESID 136 (G): N 116.268 116.268 114.209 2.059 RESID 136 (G): C 175.302 175.302 174.405 0.897 RESID 136 (G): CA 48.434 48.434 45.156 3.278 RESID 136 (G): H 9.240 9.240 8.647 0.593 RESID 137 (V): N 111.669 111.669 120.180 -8.511 RESID 137 (V): HA 5.195 5.195 3.314 1.881 RESID 137 (V): C 176.691 176.691 175.776 0.915 RESID 137 (V): CA 60.216 60.216 60.278 -0.062 RESID 137 (V): CB 33.844 33.844 32.251 1.593 RESID 137 (V): H 8.370 8.370 8.215 0.155 RESID 138 (G): N 111.577 111.577 110.200 1.377 RESID 138 (G): C 169.895 169.895 172.653 -2.758 RESID 138 (G): CA 45.489 45.489 45.312 0.176 RESID 138 (G): H 8.524 8.524 8.098 0.426 RESID 139 (R): N 112.983 112.983 119.474 -6.491 RESID 139 (R): HA 4.385 4.385 4.687 -0.302 RESID 139 (R): C 175.133 175.133 173.692 1.441 RESID 139 (R): CA 53.161 53.161 53.249 -0.088 RESID 139 (R): CB 29.666 29.666 31.228 -1.562 RESID 139 (R): H 7.603 7.603 8.114 -0.511 RESID 141 (P): HA 4.633 4.633 4.352 0.281 RESID 141 (P): C 176.503 176.503 176.629 -0.126 RESID 141 (P): CA 62.956 62.956 63.015 -0.059 RESID 141 (P): CB 32.953 32.953 32.295 0.658 RESID 142 (G): N 107.144 107.144 110.507 -3.363 RESID 142 (G): C 175.076 175.076 173.941 1.135 RESID 142 (G): CA 44.530 44.530 45.518 -0.988 RESID 142 (G): H 8.228 8.228 7.873 0.355 RESID 143 (R): HA 4.265 4.265 4.473 -0.208 RESID 143 (R): C 175.848 175.848 175.361 0.487 RESID 143 (R): CA 55.421 55.421 55.814 -0.393 RESID 143 (R): CB 29.118 29.118 30.450 -1.332 RESID 144 (K): N 121.850 121.850 119.894 1.956 RESID 144 (K): HA 4.059 4.059 4.504 -0.445 RESID 144 (K): C 175.152 175.152 175.647 -0.495 RESID 144 (K): CA 56.312 56.312 54.779 1.533 RESID 144 (K): CB 32.611 32.611 34.003 -1.392 RESID 144 (K): H 7.542 7.542 7.630 -0.088 RESID 145 (D): N 126.413 126.413 125.564 0.849 RESID 145 (D): HA 4.703 4.703 4.643 0.060 RESID 145 (D): C 176.208 176.208 176.133 0.075 RESID 145 (D): CA 52.339 52.339 52.925 -0.586 RESID 145 (D): CB 42.406 42.406 40.518 1.888 RESID 145 (D): H 8.507 8.507 8.625 -0.118 RESID 146 (P): HA 4.673 4.673 4.824 -0.151 RESID 146 (P): C 177.555 177.555 177.119 0.436 RESID 146 (P): CA 65.628 65.628 64.098 1.530 RESID 146 (P): CB 32.542 32.542 31.339 1.203 RESID 147 (A): N 119.068 119.068 121.856 -2.788 RESID 147 (A): HA 3.996 3.996 4.115 -0.119 RESID 147 (A): C 179.236 179.236 179.097 0.139 RESID 147 (A): CA 54.599 54.599 54.867 -0.268 RESID 147 (A): CB 18.363 18.363 18.005 0.358 RESID 147 (A): H 8.161 8.161 7.722 0.439 RESID 148 (A): N 118.488 118.488 119.358 -0.870 RESID 148 (A): HA 4.167 4.167 4.118 0.049 RESID 148 (A): C 180.397 180.397 179.214 1.183 RESID 148 (A): CA 54.188 54.188 54.464 -0.276 RESID 148 (A): CB 18.774 18.774 18.492 0.282 RESID 148 (A): H 7.210 7.210 7.498 -0.288 RESID 149 (F): N 118.247 118.247 116.973 1.274 RESID 149 (F): HA 4.138 4.138 4.397 -0.259 RESID 149 (F): C 178.080 178.080 178.009 0.071 RESID 149 (F): CA 60.353 60.353 61.199 -0.846 RESID 149 (F): CB 40.831 40.831 38.843 1.988 RESID 149 (F): H 8.099 8.099 7.932 0.167 RESID 150 (V): N 107.786 107.786 119.702 -11.916 RESID 150 (V): HA 3.837 3.837 3.970 -0.133 RESID 150 (V): C 174.757 174.757 176.577 -1.820 RESID 150 (V): CA 63.847 63.847 64.288 -0.441 RESID 150 (V): CB 30.762 30.762 31.793 -1.031 RESID 150 (V): H 7.587 7.587 8.570 -0.983 RESID 151 (L): N 118.783 118.783 118.773 0.010 RESID 151 (L): HA 4.475 4.475 4.690 -0.215 RESID 151 (L): C 174.926 174.926 176.241 -1.315 RESID 151 (L): CA 53.709 53.709 55.985 -2.276 RESID 151 (L): CB 41.036 41.036 43.374 -2.338 RESID 151 (L): H 6.914 6.914 7.410 -0.496 RESID 152 (E): N 118.356 118.356 114.617 3.739 RESID 152 (E): HA 4.325 4.325 4.591 -0.266 RESID 152 (E): C 175.752 175.752 174.402 1.350 RESID 152 (E): CA 54.599 54.599 56.052 -1.453 RESID 152 (E): CB 31.995 31.995 30.570 1.425 RESID 152 (E): H 6.823 6.823 7.560 -0.737 RESID 153 (N): N 116.805 116.805 122.740 -5.935 RESID 153 (N): HA 4.603 4.603 4.689 -0.086 RESID 153 (N): C 175.734 175.734 173.405 2.329 RESID 153 (N): CA 52.750 52.750 53.359 -0.609 RESID 153 (N): CB 38.844 38.844 40.670 -1.826 RESID 153 (N): H 8.064 8.064 8.446 -0.382 RESID 154 (F): N 116.744 116.744 120.387 -3.643 RESID 154 (F): HA 4.325 4.325 5.549 -1.224 RESID 154 (F): C 177.142 177.142 174.122 3.020 RESID 154 (F): CA 60.148 60.148 56.254 3.894 RESID 154 (F): CB 38.776 38.776 41.192 -2.416 RESID 154 (F): H 7.410 7.410 7.788 -0.378 RESID 155 (T): N 113.714 113.714 116.841 -3.127 RESID 155 (T): HA 4.691 4.691 4.548 0.143 RESID 155 (T): C 174.870 174.870 174.482 0.388 RESID 155 (T): CA 61.648 61.648 60.173 1.474 RESID 155 (T): CB 70.697 70.697 70.299 0.398 RESID 155 (T): H 9.356 9.356 8.886 0.470 RESID 156 (A): N 122.937 122.937 122.207 0.730 RESID 156 (A): HA 4.339 4.339 4.420 -0.081 RESID 156 (A): C 180.132 180.132 179.280 0.852 RESID 156 (A): CA 56.106 56.106 54.150 1.956 RESID 156 (A): CB 17.952 17.952 18.417 -0.465 RESID 156 (A): H 8.931 8.931 8.473 0.458 RESID 157 (A): N 118.892 118.892 121.966 -3.074 RESID 157 (A): HA 4.167 4.167 4.211 -0.044 RESID 157 (A): C 181.009 181.009 178.983 2.026 RESID 157 (A): CA 54.668 54.668 54.754 -0.086 RESID 157 (A): CB 18.500 18.500 18.393 0.107 RESID 157 (A): H 8.248 8.248 8.249 -0.001 RESID 158 (E): N 118.304 118.304 117.253 1.051 RESID 158 (E): HA 3.778 3.778 4.125 -0.347 RESID 158 (E): C 179.920 179.920 178.788 1.132 RESID 158 (E): CA 58.298 58.298 58.501 -0.203 RESID 158 (E): CB 30.762 30.762 28.539 2.223 RESID 158 (E): H 7.486 7.486 8.671 -1.185 RESID 159 (R): N 118.363 118.363 118.865 -0.502 RESID 159 (R): HA 3.703 3.703 4.007 -0.304 RESID 159 (R): C 177.793 177.793 178.060 -0.267 RESID 159 (R): CA 59.763 59.763 58.498 1.265 RESID 159 (R): CB 30.419 30.419 29.256 1.163 RESID 159 (R): H 9.117 9.117 8.306 0.811 RESID 160 (A): N 118.334 118.334 120.623 -2.289 RESID 160 (A): HA 4.182 4.182 4.242 -0.060 RESID 160 (A): C 178.512 178.512 178.410 0.102 RESID 160 (A): CA 54.325 54.325 54.407 -0.082 RESID 160 (A): CB 18.774 18.774 18.549 0.225 RESID 160 (A): H 7.227 7.227 7.475 -0.248 RESID 161 (E): N 114.910 114.910 117.190 -2.280 RESID 161 (E): HA 4.543 4.543 4.300 0.243 RESID 161 (E): C 177.085 177.085 178.506 -1.421 RESID 161 (E): CA 56.243 56.243 57.175 -0.932 RESID 161 (E): CB 31.926 31.926 29.675 2.251 RESID 161 (E): H 7.705 7.705 7.545 0.160 RESID 162 (V): N 120.126 120.126 121.449 -1.323 RESID 162 (V): HA 4.153 4.153 3.647 0.506 RESID 162 (V): C 173.208 173.208 174.880 -1.672 RESID 162 (V): CA 68.779 68.779 68.768 0.011 RESID 162 (V): CB 30.214 30.214 29.212 1.002 RESID 162 (V): H 7.509 7.509 7.290 0.219 RESID 163 (P): HA 4.158 4.158 4.180 -0.022 RESID 163 (P): C 179.146 179.146 178.526 0.620 RESID 163 (P): CA 66.724 66.724 66.330 0.394 RESID 163 (P): CB 30.762 30.762 31.131 -0.369 RESID 164 (T): N 113.503 113.503 115.020 -1.517 RESID 164 (T): HA 4.295 4.295 4.170 0.125 RESID 164 (T): C 175.696 175.696 176.391 -0.695 RESID 164 (T): CA 66.244 66.244 66.536 -0.292 RESID 164 (T): CB 68.710 68.710 68.655 0.055 RESID 164 (T): H 7.260 7.260 7.535 -0.275 RESID 165 (I): N 124.266 124.266 122.839 1.427 RESID 165 (I): HA 3.725 3.725 3.592 0.133 RESID 165 (I): C 177.949 177.949 177.458 0.491 RESID 165 (I): CA 65.148 65.148 64.781 0.367 RESID 165 (I): CB 38.433 38.433 37.268 1.165 RESID 165 (I): H 7.781 7.781 8.410 -0.629 RESID 166 (V): N 117.723 117.723 119.539 -1.816 RESID 166 (V): HA 3.511 3.511 3.602 -0.091 RESID 166 (V): C 178.062 178.062 178.609 -0.547 RESID 166 (V): CA 66.792 66.792 67.076 -0.284 RESID 166 (V): CB 31.378 31.378 30.574 0.804 RESID 166 (V): H 8.605 8.605 8.339 0.266 RESID 167 (E): N 119.572 119.572 118.298 1.274 RESID 167 (E): HA 3.843 3.843 4.155 -0.312 RESID 167 (E): C 179.000 179.000 178.847 0.153 RESID 167 (E): CA 59.805 59.805 58.809 0.996 RESID 167 (E): CB 29.186 29.186 29.119 0.067 RESID 167 (E): H 7.408 7.408 7.702 -0.294 RESID 168 (Q): N 118.334 118.334 120.489 -2.155 RESID 168 (Q): HA 3.967 3.967 3.923 0.044 RESID 168 (Q): C 179.038 179.038 178.228 0.810 RESID 168 (Q): CA 59.463 59.463 58.832 0.631 RESID 168 (Q): CB 28.912 28.912 28.280 0.631 RESID 168 (Q): H 8.298 8.298 8.267 0.031 RESID 169 (A): N 123.008 123.008 120.942 2.066 RESID 169 (A): HA 4.062 4.062 4.028 0.034 RESID 169 (A): C 180.408 180.408 179.253 1.155 RESID 169 (A): CA 55.216 55.216 54.854 0.362 RESID 169 (A): CB 19.185 19.185 18.081 1.104 RESID 169 (A): H 9.106 9.106 8.550 0.556 RESID 170 (A): N 125.275 125.275 122.132 3.143 RESID 170 (A): HA 3.930 3.930 4.113 -0.183 RESID 170 (A): C 178.831 178.831 179.272 -0.441 RESID 170 (A): CA 55.969 55.969 54.688 1.282 RESID 170 (A): CB 17.130 17.130 18.569 -1.439 RESID 170 (A): H 8.364 8.364 7.640 0.724 RESID 171 (D): N 120.702 120.702 118.996 1.706 RESID 171 (D): HA 4.253 4.253 4.362 -0.109 RESID 171 (D): C 179.507 179.507 178.244 1.263 RESID 171 (D): CA 57.887 57.887 57.252 0.635 RESID 171 (D): CB 39.735 39.735 40.849 -1.114 RESID 171 (D): H 8.656 8.656 8.466 0.190 RESID 172 (A): N 122.759 122.759 121.784 0.975 RESID 172 (A): HA 3.940 3.940 4.050 -0.110 RESID 172 (A): C 178.137 178.137 179.589 -1.452 RESID 172 (A): CA 55.010 55.010 55.517 -0.507 RESID 172 (A): CB 19.870 19.870 18.600 1.270 RESID 172 (A): H 9.380 9.380 7.801 1.579 RESID 173 (T): N 115.154 115.154 112.688 2.466 RESID 173 (T): HA 4.430 4.430 3.954 0.476 RESID 173 (T): C 175.940 175.940 176.798 -0.858 RESID 173 (T): CA 68.162 68.162 65.880 2.282 RESID 173 (T): CB 68.162 68.162 68.197 -0.035 RESID 173 (T): H 7.811 7.811 8.118 -0.307 RESID 174 (E): N 118.915 118.915 121.868 -2.953 RESID 174 (E): HA 3.644 3.644 4.005 -0.361 RESID 174 (E): C 178.475 178.475 178.881 -0.406 RESID 174 (E): CA 61.381 61.381 59.523 1.858 RESID 174 (E): CB 30.214 30.214 29.327 0.887 RESID 174 (E): H 7.832 7.832 8.469 -0.637 RESID 175 (L): N 119.457 119.457 120.934 -1.477 RESID 175 (L): HA 3.949 3.949 4.174 -0.225 RESID 175 (L): C 178.268 178.268 179.020 -0.752 RESID 175 (L): CA 58.230 58.230 57.395 0.835 RESID 175 (L): CB 42.475 42.475 41.937 0.538 RESID 175 (L): H 8.144 8.144 7.715 0.428 RESID 176 (L): N 120.413 120.413 121.191 -0.778 RESID 176 (L): HA 3.591 3.591 4.341 -0.750 RESID 176 (L): C 177.799 177.799 179.067 -1.268 RESID 176 (L): CA 58.093 58.093 57.925 0.168 RESID 176 (L): CB 41.721 41.721 41.458 0.263 RESID 176 (L): H 7.970 7.970 7.799 0.171 RESID 177 (I): N 115.277 115.277 116.448 -1.171 RESID 177 (I): HA 3.927 3.927 3.701 0.226 RESID 177 (I): C 177.123 177.123 177.817 -0.694 RESID 177 (I): CA 65.148 65.148 64.549 0.599 RESID 177 (I): CB 38.433 38.433 37.498 0.935 RESID 177 (I): H 7.576 7.576 7.727 -0.151 RESID 178 (A): N 118.887 118.887 122.126 -3.239 RESID 178 (A): HA 5.021 5.021 4.172 0.849 RESID 178 (A): C 179.901 179.901 178.209 1.692 RESID 178 (A): CA 54.668 54.668 54.552 0.116 RESID 178 (A): CB 20.624 20.624 18.940 1.684 RESID 178 (A): H 8.237 8.237 8.122 0.115 RESID 179 (Q): N 112.225 112.225 117.859 -5.634 RESID 179 (Q): HA 4.440 4.440 4.417 0.023 RESID 179 (Q): C 177.254 177.254 175.996 1.258 RESID 179 (Q): CA 55.627 55.627 55.880 -0.253 RESID 179 (Q): CB 30.762 30.762 32.677 -1.915 RESID 179 (Q): H 8.646 8.646 8.180 0.466 RESID 180 (G): N 109.528 109.528 106.208 3.320 RESID 180 (G): C 173.095 173.095 173.348 -0.253 RESID 180 (G): CA 43.845 43.845 45.326 -1.481 RESID 180 (G): H 7.811 7.811 7.613 0.198 RESID 181 (L): HA 3.712 3.712 4.704 -0.992 RESID 181 (L): C 177.257 177.257 177.588 -0.331 RESID 181 (L): CA 59.463 59.463 56.858 2.604 RESID 181 (L): CB 42.612 42.612 42.519 0.093 RESID 182 (E): N 116.836 116.836 120.558 -3.722 RESID 182 (E): HA 4.227 4.227 4.216 0.011 RESID 182 (E): C 176.406 176.406 176.206 0.200 RESID 182 (E): CA 61.723 61.723 60.723 1.000 RESID 182 (E): CB 26.720 26.720 27.389 -0.669 RESID 182 (E): H 8.909 8.909 8.903 0.006 RESID 183 (P): HA 4.237 4.237 4.349 -0.112 RESID 183 (P): C 179.992 179.992 177.755 2.237 RESID 183 (P): CA 65.217 65.217 65.405 -0.188 RESID 183 (P): CB 31.173 31.173 31.193 -0.020 RESID 184 (A): N 118.151 118.151 122.121 -3.970 RESID 184 (A): HA 3.835 3.835 4.106 -0.271 RESID 184 (A): C 179.526 179.526 179.442 0.084 RESID 184 (A): CA 55.490 55.490 55.211 0.279 RESID 184 (A): CB 18.158 18.158 18.387 -0.229 RESID 184 (A): H 7.350 7.350 7.877 -0.527 RESID 185 (Q): N 118.148 118.148 117.025 1.123 RESID 185 (Q): HA 3.006 3.006 3.994 -0.988 RESID 185 (Q): C 177.555 177.555 178.440 -0.885 RESID 185 (Q): CA 58.983 58.983 58.754 0.229 RESID 185 (Q): CB 28.775 28.775 28.334 0.441 RESID 185 (Q): H 8.848 8.848 8.574 0.274 RESID 186 (N): N 115.032 115.032 118.194 -3.162 RESID 186 (N): HA 4.161 4.161 4.686 -0.525 RESID 186 (N): C 177.160 177.160 176.857 0.303 RESID 186 (N): CA 56.038 56.038 55.524 0.514 RESID 186 (N): CB 38.228 38.228 38.332 -0.104 RESID 186 (N): H 7.537 7.537 8.045 -0.508 RESID 187 (T): N 114.421 114.421 115.601 -1.180 RESID 187 (T): HA 3.864 3.864 4.308 -0.444 RESID 187 (T): C 174.739 174.739 176.948 -2.209 RESID 187 (T): CA 65.422 65.422 65.667 -0.245 RESID 187 (T): CB 69.532 69.532 69.718 -0.186 RESID 187 (T): H 7.120 7.120 7.678 -0.558 RESID 188 (V): N 119.580 119.580 118.402 1.178 RESID 188 (V): HA 4.385 4.385 4.245 0.140 RESID 188 (V): C 178.043 178.043 176.880 1.163 RESID 188 (V): CA 64.326 64.326 65.491 -1.165 RESID 188 (V): CB 31.858 31.858 31.776 0.083 RESID 188 (V): H 8.333 8.333 8.429 -0.096 RESID 189 (H): N 115.949 115.949 119.683 -3.734 RESID 189 (H): HA 4.670 4.670 4.789 -0.119 RESID 189 (H): C 175.114 175.114 174.575 0.539 RESID 189 (H): CA 56.312 56.312 54.237 2.075 RESID 189 (H): CB 27.474 27.474 29.237 -1.763 RESID 189 (H): H 8.674 8.674 7.897 0.777 RESID 190 (A): N 120.346 120.346 120.560 -0.214 RESID 190 (A): HA 4.584 4.584 4.363 0.221 RESID 190 (A): C 177.906 177.906 176.160 1.746 RESID 190 (A): CA 51.791 51.791 51.594 0.197 RESID 190 (A): CB 19.665 19.665 19.022 0.643 RESID 190 (A): H 6.983 6.983 7.787 -0.804 N HA C CA CB H RESID 3 (E): -11.149 -0.503 1.354 0.453 1.431 -0.655 RESID 4 (P): ----- -0.057 -2.202 0.464 2.365 ----- RESID 5 (L): -4.890 0.078 -1.244 -0.543 3.078 -0.487 RESID 6 (L): -1.043 0.696 -1.550 -0.923 2.802 -0.028 RESID 7 (V): -0.727 0.295 -0.722 -1.103 0.381 1.070 RESID 8 (V): 4.527 -0.226 0.538 1.315 0.331 0.874 RESID 9 (G): 5.290 ----- -1.617 -0.272 ----- 0.646 RESID 10 (L): -2.141 0.556 -1.399 -0.799 0.542 -0.771 RESID 11 (G): -0.943 ----- -2.607 0.507 ----- -1.216 RESID 12 (N): -1.402 -0.321 -0.461 0.280 1.915 1.341 RESID 13 (P): ----- -0.340 0.685 -0.546 -0.322 ----- RESID 14 (G): 3.196 ----- 2.163 2.745 ----- 0.995 RESID 16 (T): ----- 0.218 0.255 -0.705 0.162 ----- RESID 17 (Y): -1.391 -0.226 1.666 0.460 1.423 -0.641 RESID 18 (A): 0.493 0.032 0.466 1.895 1.160 -0.129 RESID 19 (K): -2.200 0.362 -0.510 -0.690 1.008 0.413 RESID 20 (T): 0.228 -0.407 0.502 1.769 1.458 0.098 RESID 21 (R): -0.641 -0.963 0.773 3.222 -0.397 -1.890 RESID 22 (H): -0.452 -0.834 -0.682 -2.493 -0.548 0.871 RESID 23 (N): 0.395 -0.271 1.875 0.716 -0.613 0.158 RESID 24 (L): 1.154 0.257 0.266 1.206 2.558 0.176 RESID 25 (G): -3.331 ----- 0.525 1.726 ----- 1.272 RESID 26 (F): 0.347 -0.087 -0.077 -2.864 -2.161 -1.319 RESID 27 (M): -0.879 0.114 1.689 0.074 0.520 0.453 RESID 28 (V): -0.615 0.103 -0.174 -0.549 0.619 0.231 RESID 29 (A): 1.582 0.180 -0.465 0.532 -0.609 0.636 RESID 30 (D): -0.155 0.398 1.344 -0.225 -1.037 1.130 RESID 31 (V): 6.784 -0.037 2.792 0.993 -0.313 -0.005 RESID 32 (L): 4.974 -0.505 -0.855 1.119 1.475 1.108 RESID 33 (A): 0.575 -0.446 0.691 1.182 0.334 0.998 RESID 34 (G): 0.216 ----- 0.088 0.395 ----- -0.266 RESID 35 (R): 1.081 -0.023 0.936 1.742 -0.011 0.156 RESID 36 (I): 4.545 -0.391 0.361 3.454 0.551 0.370 RESID 37 (G): -0.219 ----- -0.631 0.416 ----- 0.888 RESID 38 (S): -6.218 0.047 -1.524 -1.812 2.995 -0.767 RESID 39 (A): -2.885 -0.251 1.705 -1.886 -0.158 -0.229 RESID 40 (F): -4.189 -1.139 0.694 3.163 -0.443 -0.511 RESID 41 (K): 1.442 0.103 0.638 -0.205 1.556 -0.175 RESID 42 (V): 1.860 -0.308 0.575 1.310 0.465 0.228 RESID 43 (H): 5.292 -0.288 0.304 0.323 -1.233 1.112 RESID 45 (K): ----- -0.290 -1.025 -0.210 1.123 ----- RESID 46 (S): -3.519 -0.191 -0.307 0.921 1.688 -0.772 RESID 47 (G): 4.083 ----- -0.009 0.365 ----- 0.286 RESID 48 (A): -1.409 -0.197 -0.125 0.589 -1.481 0.236 RESID 49 (E): -3.368 0.406 0.375 -1.314 1.157 -0.378 RESID 50 (V): -1.811 0.785 2.305 -0.039 3.329 1.013 RESID 51 (V): 1.002 0.474 -0.061 2.189 1.898 0.500 RESID 52 (T): -7.670 0.708 -0.499 -2.959 1.252 1.266 RESID 53 (G): -5.844 ----- -0.736 0.043 ----- -0.063 RESID 54 (R): 0.657 0.194 0.289 -0.097 -0.150 0.067 RESID 55 (L): -0.502 -0.137 -2.216 -0.544 3.199 0.592 RESID 56 (A): 0.506 -0.083 0.721 -0.957 -0.144 0.279 RESID 57 (G): 0.150 ----- 0.020 0.157 ----- -0.040 RESID 58 (T): 0.021 -0.191 -1.048 0.233 0.961 0.381 RESID 59 (S): 3.233 -0.174 -0.725 1.218 -0.082 0.480 RESID 60 (V): 4.883 0.381 1.015 -0.423 0.731 -0.130 RESID 61 (V): 3.049 0.020 -0.926 1.284 0.548 -0.327 RESID 62 (L): -0.914 0.552 0.721 -0.065 1.749 1.292 RESID 63 (A): -3.197 0.447 0.252 -0.397 2.896 1.272 RESID 64 (K): -4.606 -0.088 0.261 0.587 1.015 0.607 RESID 65 (P): ----- -0.235 -1.974 0.603 -0.351 ----- RESID 66 (R): 3.067 -0.114 0.002 -1.483 0.430 0.665 RESID 67 (C): -2.247 0.040 -2.764 -3.133 0.739 -0.395 RESID 68 (Y): -3.159 0.099 -0.207 0.758 -0.454 -0.160 RESID 69 (M): 1.370 0.072 -1.646 0.240 0.393 -0.447 RESID 70 (N): ----- -0.295 -0.645 0.052 -1.128 ----- RESID 71 (E): 0.647 0.298 -1.189 -0.924 1.297 -0.066 RESID 72 (S): -0.794 0.460 0.105 2.161 1.190 -0.102 RESID 73 (G): 1.608 ----- -1.450 1.770 ----- 1.136 RESID 74 (R): 0.230 0.066 -1.138 -0.039 0.287 0.740 RESID 75 (Q): -2.652 0.243 -2.117 1.006 0.506 -0.377 RESID 76 (V): ----- -0.234 -1.116 0.868 1.131 ----- RESID 77 (G): -3.401 ----- 2.193 -0.205 ----- 0.436 RESID 78 (P): ----- 0.049 1.429 0.158 1.286 ----- RESID 79 (L): -0.273 -0.010 -1.751 1.131 1.844 0.235 RESID 80 (A): 0.001 -0.155 0.244 0.218 -0.865 0.147 RESID 81 (K): 0.513 -0.140 1.982 0.471 -0.126 0.304 RESID 82 (F): 5.361 -0.304 0.858 2.999 0.036 0.853 RESID 83 (Y): -1.340 -0.188 -2.364 1.616 -0.723 0.127 RESID 84 (S): 0.745 -0.235 -1.064 -0.127 -1.131 -0.249 RESID 85 (V): 2.470 -0.416 0.122 -0.214 2.226 0.918 RESID 89 (Q): ----- -0.046 4.694 1.050 -0.225 ----- RESID 90 (I): -2.850 -0.331 -0.045 -0.692 0.588 0.252 RESID 91 (V): 4.335 -0.863 0.089 1.024 -0.151 0.285 RESID 92 (V): 2.116 -1.067 0.010 1.688 -2.487 0.702 RESID 93 (I): -1.168 0.661 0.083 0.631 3.627 0.342 RESID 94 (H): -5.477 0.550 -1.561 -0.535 -1.741 0.067 RESID 95 (D): -4.297 0.369 2.607 -0.465 0.039 1.455 RESID 96 (E): 5.822 0.409 -1.189 -0.700 1.052 0.914 RESID 97 (L): 9.648 0.050 0.257 1.355 1.954 0.130 RESID 98 (D): -3.847 0.069 -0.763 0.538 -0.202 0.187 RESID 99 (I): -3.732 -0.509 -0.109 0.102 -0.967 -0.060 RESID 100 (D): 0.140 -0.365 -0.565 1.395 -0.096 -0.249 RESID 101 (F): 0.167 -0.605 -0.535 -0.703 0.192 -0.184 RESID 102 (G): 4.113 ----- 0.010 0.061 ----- 0.296 RESID 103 (R): -3.725 0.139 -0.856 -0.855 1.169 -0.506 RESID 104 (I): 4.835 0.642 0.467 0.643 1.128 0.555 RESID 105 (R): 4.598 0.235 -0.142 -2.785 2.183 1.009 RESID 106 (L): -1.696 1.118 1.785 -0.997 2.592 2.774 RESID 107 (K): ----- -0.480 0.680 2.214 3.117 ----- RESID 108 (L): 4.369 -0.193 -0.756 -0.058 0.352 0.009 RESID 109 (G): 1.518 ----- -1.175 -0.603 ----- -0.461 RESID 110 (G): -4.383 ----- 0.001 -0.267 ----- -0.577 RESID 111 (G): 10.951 ----- -1.774 -1.068 ----- 0.115 RESID 112 (E): ----- -0.265 0.649 0.347 -1.478 ----- RESID 113 (G): 2.788 ----- 1.508 2.255 ----- 0.599 RESID 114 (G): -1.014 ----- 0.823 0.482 ----- 0.657 RESID 115 (H): 0.869 -0.077 1.803 3.168 -0.656 -0.035 RESID 116 (N): ----- -0.270 1.414 1.332 -1.980 ----- RESID 117 (G): 7.355 ----- -0.514 1.653 ----- 1.300 RESID 118 (L): 2.055 -0.199 0.567 1.155 0.331 0.745 RESID 119 (R): -1.128 -0.114 -0.622 2.225 1.062 0.559 RESID 120 (S): -3.199 -0.032 2.052 -0.806 0.328 -0.379 RESID 121 (V): -0.743 -0.637 -0.336 2.869 -0.377 0.740 RESID 122 (A): -1.933 0.551 1.581 0.146 0.129 0.770 RESID 123 (S): 0.431 -0.129 0.889 0.760 -0.357 0.076 RESID 124 (A): -0.596 -0.108 1.237 0.315 0.744 0.310 RESID 125 (L): 2.495 -0.516 0.304 1.298 0.037 0.816 RESID 126 (G): -1.527 ----- -1.367 0.035 ----- -0.078 RESID 127 (T): -2.242 0.083 -3.394 -1.653 -2.549 -0.066 RESID 128 (K): 0.356 -0.076 3.349 1.815 0.395 -0.092 RESID 129 (N): 7.856 -0.038 -3.621 0.199 0.494 1.247 RESID 131 (H): ----- 0.380 1.988 4.999 1.819 ----- RESID 132 (R): -8.156 1.041 -0.077 0.561 1.163 1.843 RESID 133 (V): -3.459 0.077 -2.098 -0.411 0.061 -0.266 RESID 134 (R): -4.310 -1.008 -0.182 -0.864 1.682 0.819 RESID 135 (I): -2.458 0.030 0.705 0.551 -1.567 0.849 RESID 136 (G): 2.059 ----- 0.897 3.278 ----- 0.593 RESID 137 (V): -8.511 1.881 0.915 -0.062 1.593 0.155 RESID 138 (G): 1.377 ----- -2.758 0.176 ----- 0.426 RESID 139 (R): -6.491 -0.302 1.441 -0.088 -1.562 -0.511 RESID 141 (P): ----- 0.281 -0.126 -0.059 0.658 ----- RESID 142 (G): -3.363 ----- 1.135 -0.988 ----- 0.355 RESID 143 (R): ----- -0.208 0.487 -0.393 -1.332 ----- RESID 144 (K): 1.956 -0.445 -0.495 1.533 -1.392 -0.088 RESID 145 (D): 0.849 0.060 0.075 -0.586 1.888 -0.118 RESID 146 (P): ----- -0.151 0.436 1.530 1.203 ----- RESID 147 (A): -2.788 -0.119 0.139 -0.268 0.358 0.439 RESID 148 (A): -0.870 0.049 1.183 -0.276 0.282 -0.288 RESID 149 (F): 1.274 -0.259 0.071 -0.846 1.988 0.167 RESID 150 (V): -11.916 -0.133 -1.820 -0.441 -1.031 -0.983 RESID 151 (L): 0.010 -0.215 -1.315 -2.276 -2.338 -0.496 RESID 152 (E): 3.739 -0.266 1.350 -1.453 1.425 -0.737 RESID 153 (N): -5.935 -0.086 2.329 -0.609 -1.826 -0.382 RESID 154 (F): -3.643 -1.224 3.020 3.894 -2.416 -0.378 RESID 155 (T): -3.127 0.143 0.388 1.474 0.398 0.470 RESID 156 (A): 0.730 -0.081 0.852 1.956 -0.465 0.458 RESID 157 (A): -3.074 -0.044 2.026 -0.086 0.107 -0.001 RESID 158 (E): 1.051 -0.347 1.132 -0.203 2.223 -1.185 RESID 159 (R): -0.502 -0.304 -0.267 1.265 1.163 0.811 RESID 160 (A): -2.289 -0.060 0.102 -0.082 0.225 -0.248 RESID 161 (E): -2.280 0.243 -1.421 -0.932 2.251 0.160 RESID 162 (V): -1.323 0.506 -1.672 0.011 1.002 0.219 RESID 163 (P): ----- -0.022 0.620 0.394 -0.369 ----- RESID 164 (T): -1.517 0.125 -0.695 -0.292 0.055 -0.275 RESID 165 (I): 1.427 0.133 0.491 0.367 1.165 -0.629 RESID 166 (V): -1.816 -0.091 -0.547 -0.284 0.804 0.266 RESID 167 (E): 1.274 -0.312 0.153 0.996 0.067 -0.294 RESID 168 (Q): -2.155 0.044 0.810 0.631 0.631 0.031 RESID 169 (A): 2.066 0.034 1.155 0.362 1.104 0.556 RESID 170 (A): 3.143 -0.183 -0.441 1.282 -1.439 0.724 RESID 171 (D): 1.706 -0.109 1.263 0.635 -1.114 0.190 RESID 172 (A): 0.975 -0.110 -1.452 -0.507 1.270 1.579 RESID 173 (T): 2.466 0.476 -0.858 2.282 -0.035 -0.307 RESID 174 (E): -2.953 -0.361 -0.406 1.858 0.887 -0.637 RESID 175 (L): -1.477 -0.225 -0.752 0.835 0.538 0.428 RESID 176 (L): -0.778 -0.750 -1.268 0.168 0.263 0.171 RESID 177 (I): -1.171 0.226 -0.694 0.599 0.935 -0.151 RESID 178 (A): -3.239 0.849 1.692 0.116 1.684 0.115 RESID 179 (Q): -5.634 0.023 1.258 -0.253 -1.915 0.466 RESID 180 (G): 3.320 ----- -0.253 -1.481 ----- 0.198 RESID 181 (L): ----- -0.992 -0.331 2.604 0.093 ----- RESID 182 (E): -3.722 0.011 0.200 1.000 -0.669 0.006 RESID 183 (P): ----- -0.112 2.237 -0.188 -0.020 ----- RESID 184 (A): -3.970 -0.271 0.084 0.279 -0.229 -0.527 RESID 185 (Q): 1.123 -0.988 -0.885 0.229 0.441 0.274 RESID 186 (N): -3.162 -0.525 0.303 0.514 -0.104 -0.508 RESID 187 (T): -1.180 -0.444 -2.209 -0.245 -0.186 -0.558 RESID 188 (V): 1.178 0.140 1.163 -1.165 0.083 -0.096 RESID 189 (H): -3.734 -0.119 0.539 2.075 -1.763 0.777 RESID 190 (A): -0.214 0.221 1.746 0.197 0.643 -0.804 DATA CS_STAT_INFO N RMS: 3.523 ppm Count: 163 Average Difference: 0.386 +/- 3.512 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 205 Average Difference: 0.064 +/- 0.463 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 182 Average Difference: -0.044 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.337 ppm Count: 182 Average Difference: -0.366 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.337 ppm Count: 159 Average Difference: -0.424 +/- 1.272 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 163 Average Difference: -0.204 +/- 0.653 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 125.183 125.183 126.685 -1.502 RESID 2 (A): HA 4.177 4.177 4.763 -0.586 RESID 2 (A): C 174.029 174.029 176.702 -2.673 RESID 2 (A): CA 51.859 51.859 51.845 0.014 RESID 2 (A): CB 19.596 19.596 19.845 -0.249 RESID 2 (A): H 8.096 8.096 8.222 -0.126 RESID 3 (E): N 113.075 113.075 121.944 -8.869 RESID 3 (E): HA 4.199 4.199 4.677 -0.478 RESID 3 (E): C 175.812 175.812 173.796 2.016 RESID 3 (E): CA 53.503 53.503 52.765 0.738 RESID 3 (E): CB 31.584 31.584 29.987 1.597 RESID 3 (E): H 7.483 7.483 8.160 -0.677 RESID 4 (P): HA 4.775 4.775 4.832 -0.057 RESID 4 (P): C 174.213 174.213 175.746 -1.533 RESID 4 (P): CA 62.271 62.271 62.821 -0.550 RESID 4 (P): CB 34.529 34.529 31.837 2.692 RESID 5 (L): N 120.181 120.181 123.123 -2.942 RESID 5 (L): HA 4.300 4.300 4.449 -0.149 RESID 5 (L): C 174.926 174.926 175.797 -0.871 RESID 5 (L): CA 54.188 54.188 53.374 0.814 RESID 5 (L): CB 45.694 45.694 44.076 1.618 RESID 5 (L): H 7.953 7.953 7.929 0.024 RESID 6 (L): N 124.663 124.663 123.408 1.255 RESID 6 (L): HA 5.287 5.287 4.996 0.291 RESID 6 (L): C 173.293 173.293 175.069 -1.776 RESID 6 (L): CA 52.887 52.887 53.714 -0.827 RESID 6 (L): CB 45.694 45.694 43.810 1.884 RESID 6 (L): H 8.456 8.456 8.513 -0.057 RESID 7 (V): N 128.364 128.364 127.754 0.610 RESID 7 (V): HA 4.999 4.999 4.855 0.144 RESID 7 (V): C 174.006 174.006 174.424 -0.418 RESID 7 (V): CA 60.353 60.353 61.014 -0.660 RESID 7 (V): CB 32.698 32.698 33.400 -0.702 RESID 7 (V): H 9.456 9.456 9.170 0.286 RESID 8 (V): N 126.000 126.000 127.134 -1.134 RESID 8 (V): HA 5.054 5.054 4.495 0.559 RESID 8 (V): C 175.433 175.433 174.985 0.448 RESID 8 (V): CA 59.737 59.737 60.503 -0.766 RESID 8 (V): CB 35.556 35.556 34.522 1.034 RESID 8 (V): H 9.571 9.571 9.090 0.481 RESID 9 (G): N 112.757 112.757 110.921 1.836 RESID 9 (G): C 171.378 171.378 173.104 -1.726 RESID 9 (G): CA 44.804 44.804 43.038 1.766 RESID 9 (G): H 8.692 8.692 7.861 0.831 RESID 10 (L): N 119.466 119.466 122.284 -2.818 RESID 10 (L): HA 4.733 4.733 4.162 0.571 RESID 10 (L): C 175.715 175.715 177.249 -1.534 RESID 10 (L): CA 54.188 54.188 55.292 -1.104 RESID 10 (L): CB 42.543 42.543 41.212 1.331 RESID 10 (L): H 7.147 7.147 8.268 -1.121 RESID 11 (G): N 109.192 109.192 111.507 -2.315 RESID 11 (G): C 170.233 170.233 172.964 -2.731 RESID 11 (G): CA 44.393 44.393 43.603 0.790 RESID 11 (G): H 7.281 7.281 8.409 -1.128 RESID 12 (N): N 115.701 115.701 115.679 0.022 RESID 12 (N): HA 4.762 4.762 4.791 -0.029 RESID 12 (N): C 173.746 173.746 174.718 -0.972 RESID 12 (N): CA 49.941 49.941 50.359 -0.418 RESID 12 (N): CB 41.516 41.516 38.684 2.832 RESID 12 (N): H 8.946 8.946 7.489 1.457 RESID 13 (P): HA 4.415 4.415 4.773 -0.358 RESID 13 (P): C 177.498 177.498 176.342 1.156 RESID 13 (P): CA 62.254 62.254 62.439 -0.185 RESID 13 (P): CB 31.926 31.926 32.458 -0.532 RESID 14 (G): N 108.978 108.978 106.781 2.197 RESID 14 (G): C 174.878 174.878 172.676 2.202 RESID 14 (G): CA 47.133 47.133 44.725 2.408 RESID 14 (G): H 8.464 8.464 7.362 1.102 RESID 16 (T): HA 4.265 4.265 4.032 0.233 RESID 16 (T): C 175.848 175.848 176.367 -0.519 RESID 16 (T): CA 65.148 65.148 65.633 -0.485 RESID 16 (T): CB 68.505 68.505 68.507 -0.002 RESID 17 (Y): N 117.133 117.133 118.576 -1.443 RESID 17 (Y): HA 4.656 4.656 4.598 0.058 RESID 17 (Y): C 177.649 177.649 176.943 0.706 RESID 17 (Y): CA 58.367 58.367 58.781 -0.414 RESID 17 (Y): CB 39.324 39.324 37.531 1.793 RESID 17 (Y): H 7.025 7.025 8.201 -1.176 RESID 18 (A): N 122.126 122.126 120.848 1.278 RESID 18 (A): HA 4.354 4.354 4.370 -0.016 RESID 18 (A): C 178.212 178.212 177.971 0.241 RESID 18 (A): CA 55.627 55.627 53.454 2.173 RESID 18 (A): CB 19.939 19.939 18.413 1.526 RESID 18 (A): H 7.100 7.100 7.411 -0.311 RESID 19 (K): N 115.311 115.311 116.938 -1.627 RESID 19 (K): HA 4.683 4.683 4.488 0.195 RESID 19 (K): C 175.640 175.640 176.371 -0.731 RESID 19 (K): CA 54.942 54.942 55.513 -0.571 RESID 19 (K): CB 32.063 32.063 32.009 0.054 RESID 19 (K): H 8.648 8.648 7.619 1.029 RESID 20 (T): N 108.478 108.478 111.996 -3.518 RESID 20 (T): HA 4.392 4.392 4.709 -0.317 RESID 20 (T): C 175.752 175.752 175.489 0.263 RESID 20 (T): CA 60.970 60.970 60.448 0.522 RESID 20 (T): CB 72.932 72.932 71.849 1.083 RESID 20 (T): H 7.349 7.349 7.707 -0.358 RESID 21 (R): N 117.638 117.638 123.303 -5.665 RESID 21 (R): HA 3.706 3.706 4.358 -0.652 RESID 21 (R): C 177.480 177.480 176.563 0.917 RESID 21 (R): CA 60.083 60.083 57.584 2.499 RESID 21 (R): CB 29.957 29.957 29.642 0.315 RESID 21 (R): H 7.011 7.011 9.288 -2.277 RESID 22 (H): N 115.074 115.074 118.238 -3.164 RESID 22 (H): HA 3.861 3.861 4.828 -0.967 RESID 22 (H): C 173.274 173.274 174.755 -1.481 RESID 22 (H): CA 53.434 53.434 58.541 -5.107 RESID 22 (H): CB 29.460 29.460 29.998 -0.539 RESID 22 (H): H 8.162 8.162 8.667 -0.505 RESID 23 (N): N 116.439 116.439 116.510 -0.071 RESID 23 (N): HA 4.785 4.785 5.105 -0.320 RESID 23 (N): C 177.104 177.104 175.863 1.241 RESID 23 (N): CA 53.024 53.024 52.362 0.662 RESID 23 (N): CB 38.776 38.776 38.401 0.375 RESID 23 (N): H 7.730 7.730 7.757 -0.027 RESID 24 (L): N 123.226 123.226 118.176 5.050 RESID 24 (L): HA 4.346 4.346 4.302 0.044 RESID 24 (L): C 178.681 178.681 178.445 0.236 RESID 24 (L): CA 59.531 59.531 57.083 2.448 RESID 24 (L): CB 43.982 43.982 40.657 3.325 RESID 24 (L): H 7.939 7.939 7.568 0.371 RESID 25 (G): N 104.146 104.146 109.202 -5.056 RESID 25 (G): C 176.635 176.635 175.695 0.940 RESID 25 (G): CA 48.640 48.640 46.960 1.680 RESID 25 (G): H 9.209 9.209 7.914 1.295 RESID 26 (F): N 123.654 123.654 123.509 0.145 RESID 26 (F): HA 4.120 4.120 4.185 -0.065 RESID 26 (F): C 177.498 177.498 177.119 0.379 RESID 26 (F): CA 58.778 58.778 61.281 -2.502 RESID 26 (F): CB 37.269 37.269 39.337 -2.068 RESID 26 (F): H 7.089 7.089 8.339 -1.250 RESID 27 (M): N 117.508 117.508 119.213 -1.705 RESID 27 (M): HA 4.257 4.257 3.966 0.291 RESID 27 (M): C 179.977 179.977 178.254 1.723 RESID 27 (M): CA 59.839 59.839 59.940 -0.101 RESID 27 (M): CB 33.377 33.377 32.507 0.870 RESID 27 (M): H 8.061 8.061 7.625 0.436 RESID 28 (V): N 119.068 119.068 118.994 0.074 RESID 28 (V): HA 3.622 3.622 3.596 0.026 RESID 28 (V): C 177.818 177.818 178.025 -0.207 RESID 28 (V): CA 65.970 65.970 66.292 -0.322 RESID 28 (V): CB 32.063 32.063 30.472 1.591 RESID 28 (V): H 8.325 8.325 8.594 -0.269 RESID 29 (A): N 123.327 123.327 122.044 1.283 RESID 29 (A): HA 4.028 4.028 3.850 0.178 RESID 29 (A): C 178.831 178.831 179.290 -0.459 RESID 29 (A): CA 56.038 56.038 55.428 0.610 RESID 29 (A): CB 17.473 17.473 18.039 -0.566 RESID 29 (A): H 8.647 8.647 7.990 0.657 RESID 30 (D): N 118.148 118.148 118.463 -0.315 RESID 30 (D): HA 4.679 4.679 4.222 0.457 RESID 30 (D): C 180.089 180.089 178.452 1.637 RESID 30 (D): CA 58.161 58.161 57.341 0.820 RESID 30 (D): CB 39.666 39.666 40.905 -1.239 RESID 30 (D): H 8.574 8.574 7.942 0.632 RESID 31 (V): N 123.410 123.410 117.974 5.436 RESID 31 (V): HA 3.795 3.795 3.811 -0.016 RESID 31 (V): C 180.070 180.070 177.678 2.392 RESID 31 (V): CA 66.724 66.724 65.947 0.777 RESID 31 (V): CB 31.584 31.584 31.164 0.420 RESID 31 (V): H 7.482 7.482 8.327 -0.845 RESID 32 (L): N 121.772 121.772 121.103 0.669 RESID 32 (L): HA 3.866 3.866 3.911 -0.045 RESID 32 (L): C 178.249 178.249 179.052 -0.803 RESID 32 (L): CA 58.367 58.367 57.696 0.671 RESID 32 (L): CB 42.269 42.269 41.208 1.061 RESID 32 (L): H 8.785 8.785 7.952 0.833 RESID 33 (A): N 122.901 122.901 120.928 1.973 RESID 33 (A): HA 3.610 3.610 4.005 -0.395 RESID 33 (A): C 179.808 179.808 179.793 0.015 RESID 33 (A): CA 55.832 55.832 55.198 0.634 RESID 33 (A): CB 18.569 18.569 18.144 0.425 RESID 33 (A): H 8.711 8.711 7.862 0.849 RESID 34 (G): N 105.309 105.309 104.662 0.647 RESID 34 (G): C 176.184 176.184 175.750 0.434 RESID 34 (G): CA 46.790 46.790 46.164 0.626 RESID 34 (G): H 7.665 7.665 8.323 -0.658 RESID 35 (R): N 121.117 121.117 120.028 1.089 RESID 35 (R): HA 4.115 4.115 4.214 -0.099 RESID 35 (R): C 178.812 178.812 177.584 1.228 RESID 35 (R): CA 59.394 59.394 57.809 1.585 RESID 35 (R): CB 29.666 29.666 30.463 -0.797 RESID 35 (R): H 7.623 7.623 7.399 0.224 RESID 36 (I): N 120.413 120.413 118.400 2.013 RESID 36 (I): HA 3.722 3.722 4.032 -0.310 RESID 36 (I): C 177.142 177.142 176.342 0.800 RESID 36 (I): CA 64.600 64.600 62.385 2.215 RESID 36 (I): CB 38.776 38.776 38.820 -0.044 RESID 36 (I): H 7.950 7.950 7.562 0.388 RESID 37 (G): N 107.419 107.419 108.462 -1.043 RESID 37 (G): C 174.307 174.307 173.728 0.579 RESID 37 (G): CA 45.420 45.420 44.796 0.624 RESID 37 (G): H 8.305 8.305 7.886 0.419 RESID 38 (S): N 113.320 113.320 117.788 -4.468 RESID 38 (S): HA 4.683 4.683 4.680 0.003 RESID 38 (S): C 171.472 171.472 172.766 -1.294 RESID 38 (S): CA 56.654 56.654 58.166 -1.512 RESID 38 (S): CB 66.244 66.244 65.995 0.249 RESID 38 (S): H 7.101 7.101 7.763 -0.662 RESID 39 (A): N 123.838 123.838 127.202 -3.364 RESID 39 (A): HA 4.402 4.402 4.661 -0.259 RESID 39 (A): C 177.708 177.708 175.655 2.053 RESID 39 (A): CA 50.695 50.695 52.192 -1.497 RESID 39 (A): CB 20.624 20.624 20.817 -0.192 RESID 39 (A): H 8.032 8.032 8.321 -0.289 RESID 40 (F): N 118.117 118.117 121.532 -3.415 RESID 40 (F): HA 4.039 4.039 4.999 -0.960 RESID 40 (F): C 176.672 176.672 174.025 2.647 RESID 40 (F): CA 59.942 59.942 57.448 2.494 RESID 40 (F): CB 40.694 40.694 43.298 -2.604 RESID 40 (F): H 8.066 8.066 8.265 -0.199 RESID 41 (K): N 120.915 120.915 118.114 2.801 RESID 41 (K): HA 4.762 4.762 5.053 -0.291 RESID 41 (K): C 176.034 176.034 176.189 -0.155 RESID 41 (K): CA 54.736 54.736 54.648 0.088 RESID 41 (K): CB 36.310 36.310 34.487 1.823 RESID 41 (K): H 8.593 8.593 8.672 -0.079 RESID 42 (V): N 123.504 123.504 120.640 2.864 RESID 42 (V): HA 3.832 3.832 4.119 -0.287 RESID 42 (V): C 175.377 175.377 176.346 -0.969 RESID 42 (V): CA 64.874 64.874 64.003 0.871 RESID 42 (V): CB 31.926 31.926 31.680 0.246 RESID 42 (V): H 8.707 8.707 8.634 0.073 RESID 43 (H): N 132.195 132.195 129.460 2.735 RESID 43 (H): HA 4.525 4.525 4.776 -0.251 RESID 43 (H): C 175.104 175.104 174.435 0.669 RESID 43 (H): CA 56.106 56.106 54.633 1.473 RESID 43 (H): CB 31.721 31.721 31.701 0.020 RESID 43 (H): H 9.354 9.354 8.426 0.928 RESID 45 (K): HA 3.940 3.940 4.068 -0.128 RESID 45 (K): C 177.001 177.001 176.042 0.959 RESID 45 (K): CA 58.367 58.367 56.737 1.630 RESID 45 (K): CB 32.200 32.200 32.596 -0.396 RESID 46 (S): N 111.577 111.577 115.000 -3.423 RESID 46 (S): HA 4.414 4.414 4.863 -0.449 RESID 46 (S): C 174.926 174.926 175.951 -1.025 RESID 46 (S): CA 60.011 60.011 57.464 2.547 RESID 46 (S): CB 65.354 65.354 64.197 1.157 RESID 46 (S): H 7.746 7.746 8.242 -0.496 RESID 47 (G): N 112.402 112.402 111.048 1.354 RESID 47 (G): C 173.180 173.180 173.800 -0.620 RESID 47 (G): CA 45.215 45.215 45.029 0.186 RESID 47 (G): H 8.692 8.692 8.592 0.100 RESID 48 (A): N 120.322 120.322 123.648 -3.326 RESID 48 (A): HA 4.416 4.416 4.776 -0.360 RESID 48 (A): C 175.621 175.621 176.434 -0.813 RESID 48 (A): CA 51.585 51.585 50.663 0.922 RESID 48 (A): CB 19.802 19.802 21.344 -1.542 RESID 48 (A): H 7.740 7.740 8.455 -0.715 RESID 49 (E): N 116.907 116.907 118.784 -1.877 RESID 49 (E): HA 4.926 4.926 4.668 0.258 RESID 49 (E): C 176.184 176.184 175.631 0.553 RESID 49 (E): CA 55.558 55.558 56.212 -0.654 RESID 49 (E): CB 31.858 31.858 29.819 2.039 RESID 49 (E): H 8.262 8.262 8.189 0.073 RESID 50 (V): N 117.403 117.403 119.954 -2.551 RESID 50 (V): HA 5.840 5.840 5.160 0.680 RESID 50 (V): C 176.053 176.053 174.673 1.380 RESID 50 (V): CA 60.011 60.011 59.307 0.704 RESID 50 (V): CB 38.091 38.091 34.332 3.759 RESID 50 (V): H 9.223 9.223 7.993 1.230 RESID 51 (V): N 125.278 125.278 125.198 0.080 RESID 51 (V): HA 4.151 4.151 4.086 0.065 RESID 51 (V): C 173.706 173.706 174.100 -0.394 RESID 51 (V): CA 61.449 61.449 59.889 1.560 RESID 51 (V): CB 35.899 35.899 33.893 2.006 RESID 51 (V): H 9.266 9.266 8.937 0.329 RESID 52 (T): N 115.674 115.674 120.065 -4.391 RESID 52 (T): HA 5.168 5.168 4.819 0.349 RESID 52 (T): C 173.669 173.669 174.327 -0.658 RESID 52 (T): CA 58.709 58.709 60.198 -1.489 RESID 52 (T): CB 70.628 70.628 68.837 1.791 RESID 52 (T): H 8.243 8.243 7.701 0.542 RESID 53 (G): N 108.122 108.122 113.421 -5.299 RESID 53 (G): C 170.721 170.721 172.030 -1.309 RESID 53 (G): CA 45.489 45.489 44.057 1.432 RESID 53 (G): H 7.908 7.908 8.150 -0.242 RESID 54 (R): N 120.750 120.750 120.992 -0.242 RESID 54 (R): HA 5.105 5.105 4.969 0.136 RESID 54 (R): C 175.095 175.095 175.503 -0.408 RESID 54 (R): CA 55.010 55.010 55.050 -0.041 RESID 54 (R): CB 32.474 32.474 30.202 2.272 RESID 54 (R): H 8.379 8.379 8.507 -0.128 RESID 55 (L): N 123.787 123.787 126.707 -2.920 RESID 55 (L): HA 4.427 4.427 4.579 -0.152 RESID 55 (L): C 175.058 175.058 177.166 -2.108 RESID 55 (L): CA 53.572 53.572 53.984 -0.412 RESID 55 (L): CB 45.968 45.968 43.107 2.861 RESID 55 (L): H 8.777 8.777 8.005 0.772 RESID 56 (A): N 127.548 127.548 123.560 3.988 RESID 56 (A): HA 3.930 3.930 3.956 -0.026 RESID 56 (A): C 177.855 177.855 177.775 0.080 RESID 56 (A): CA 53.092 53.092 53.153 -0.061 RESID 56 (A): CB 17.610 17.610 17.824 -0.214 RESID 56 (A): H 9.275 9.275 9.139 0.136 RESID 57 (G): N 103.215 103.215 103.607 -0.392 RESID 57 (G): C 174.157 174.157 174.714 -0.557 RESID 57 (G): CA 45.694 45.694 45.036 0.658 RESID 57 (G): H 8.507 8.507 8.201 0.306 RESID 58 (T): N 119.802 119.802 120.848 -1.046 RESID 58 (T): HA 4.411 4.411 4.299 0.112 RESID 58 (T): C 172.711 172.711 173.786 -1.075 RESID 58 (T): CA 62.134 62.134 62.079 0.055 RESID 58 (T): CB 71.313 71.313 69.496 1.817 RESID 58 (T): H 8.017 8.017 7.812 0.205 RESID 59 (S): N 122.901 122.901 123.930 -1.029 RESID 59 (S): HA 4.492 4.492 4.531 -0.039 RESID 59 (S): C 173.537 173.537 174.002 -0.465 RESID 59 (S): CA 59.600 59.600 59.847 -0.247 RESID 59 (S): CB 63.367 63.367 62.873 0.494 RESID 59 (S): H 9.013 9.013 8.930 0.083 RESID 60 (V): N 119.354 119.354 120.649 -1.295 RESID 60 (V): HA 5.060 5.060 4.783 0.277 RESID 60 (V): C 174.926 174.926 173.685 1.241 RESID 60 (V): CA 59.326 59.326 59.678 -0.352 RESID 60 (V): CB 36.378 36.378 35.086 1.292 RESID 60 (V): H 8.836 8.836 9.015 -0.179 RESID 61 (V): N 124.480 124.480 120.079 4.401 RESID 61 (V): HA 4.165 4.165 4.214 -0.049 RESID 61 (V): C 173.218 173.218 174.196 -0.978 RESID 61 (V): CA 61.929 61.929 61.062 0.867 RESID 61 (V): CB 32.474 32.474 32.259 0.215 RESID 61 (V): H 8.507 8.507 8.894 -0.387 RESID 62 (L): N 129.499 129.499 130.274 -0.775 RESID 62 (L): HA 5.472 5.472 5.285 0.187 RESID 62 (L): C 175.095 175.095 174.330 0.765 RESID 62 (L): CA 52.750 52.750 52.727 0.022 RESID 62 (L): CB 44.872 44.872 45.124 -0.252 RESID 62 (L): H 9.202 9.202 8.557 0.645 RESID 63 (A): N 126.661 126.661 130.020 -3.359 RESID 63 (A): HA 5.872 5.872 5.024 0.848 RESID 63 (A): C 175.583 175.583 175.873 -0.290 RESID 63 (A): CA 50.284 50.284 50.223 0.061 RESID 63 (A): CB 25.556 25.556 21.263 4.293 RESID 63 (A): H 9.567 9.567 9.192 0.375 RESID 64 (K): N 117.967 117.967 124.269 -6.302 RESID 64 (K): HA 5.000 5.000 5.062 -0.062 RESID 64 (K): C 174.057 174.057 174.244 -0.187 RESID 64 (K): CA 53.298 53.298 53.488 -0.190 RESID 64 (K): CB 34.734 34.734 33.194 1.540 RESID 64 (K): H 8.422 8.422 8.924 -0.502 RESID 65 (P): HA 4.534 4.534 4.645 -0.111 RESID 65 (P): C 174.946 174.946 177.009 -2.063 RESID 65 (P): CA 62.682 62.682 62.229 0.453 RESID 65 (P): CB 32.748 32.748 33.146 -0.398 RESID 66 (R): N 121.057 121.057 118.699 2.358 RESID 66 (R): HA 4.517 4.517 4.465 0.052 RESID 66 (R): C 175.264 175.264 174.997 0.267 RESID 66 (R): CA 54.942 54.942 56.306 -1.364 RESID 66 (R): CB 31.241 31.241 30.931 0.310 RESID 66 (R): H 9.377 9.377 8.684 0.693 RESID 67 (C): N 115.093 115.093 115.291 -0.198 RESID 67 (C): HA 4.706 4.706 4.548 0.158 RESID 67 (C): C 172.092 172.092 173.138 -1.046 RESID 67 (C): CA 54.325 54.325 57.090 -2.765 RESID 67 (C): CB 30.899 30.899 30.911 -0.012 RESID 67 (C): H 7.303 7.303 7.449 -0.146 RESID 68 (Y): N 115.888 115.888 119.081 -3.193 RESID 68 (Y): HA 4.420 4.420 4.706 -0.286 RESID 68 (Y): C 178.080 178.080 178.219 -0.139 RESID 68 (Y): CA 59.874 59.874 57.865 2.009 RESID 68 (Y): CB 38.365 38.365 40.090 -1.726 RESID 68 (Y): H 8.201 8.201 8.601 -0.400 RESID 69 (M): N 119.802 119.802 118.368 1.434 RESID 69 (M): HA 4.137 4.137 4.352 -0.215 RESID 69 (M): C 175.076 175.076 176.240 -1.164 RESID 69 (M): CA 58.641 58.641 58.676 -0.035 RESID 69 (M): CB 33.090 33.090 32.854 0.236 RESID 69 (M): H 8.367 8.367 8.920 -0.553 RESID 70 (N): HA 4.295 4.295 4.646 -0.351 RESID 70 (N): C 175.274 175.274 175.954 -0.680 RESID 70 (N): CA 55.284 55.284 55.397 -0.113 RESID 70 (N): CB 37.474 37.474 38.570 -1.096 RESID 71 (E): N 117.111 117.111 116.605 0.506 RESID 71 (E): HA 4.754 4.754 4.534 0.220 RESID 71 (E): C 176.823 176.823 177.813 -0.990 RESID 71 (E): CA 55.421 55.421 56.329 -0.908 RESID 71 (E): CB 31.036 31.036 29.214 1.822 RESID 71 (E): H 8.007 8.007 7.801 0.206 RESID 72 (S): N 115.827 115.827 117.457 -1.630 RESID 72 (S): HA 4.726 4.726 4.260 0.466 RESID 72 (S): C 177.029 177.029 176.080 0.949 RESID 72 (S): CA 63.778 63.778 61.667 2.111 RESID 72 (S): CB 63.890 63.890 62.934 0.956 RESID 72 (S): H 7.703 7.703 7.517 0.186 RESID 73 (G): N 109.887 109.887 107.738 2.149 RESID 73 (G): C 173.988 173.988 175.969 -1.981 RESID 73 (G): CA 48.434 48.434 46.671 1.763 RESID 73 (G): H 9.527 9.527 8.622 0.905 RESID 74 (R): N 119.068 119.068 118.975 0.093 RESID 74 (R): HA 4.179 4.179 4.428 -0.249 RESID 74 (R): C 176.973 176.973 177.829 -0.856 RESID 74 (R): CA 58.024 58.024 57.218 0.806 RESID 74 (R): CB 29.666 29.666 29.811 -0.145 RESID 74 (R): H 8.207 8.207 7.771 0.436 RESID 75 (Q): N 113.474 113.474 117.972 -4.498 RESID 75 (Q): HA 4.623 4.623 4.383 0.240 RESID 75 (Q): C 175.840 175.840 178.101 -2.261 RESID 75 (Q): CA 57.613 57.613 57.495 0.118 RESID 75 (Q): CB 29.597 29.597 29.351 0.246 RESID 75 (Q): H 7.260 7.260 7.467 -0.207 RESID 76 (V): HA 3.430 3.430 3.756 -0.326 RESID 76 (V): C 176.463 176.463 177.882 -1.419 RESID 76 (V): CA 66.998 66.998 66.243 0.755 RESID 76 (V): CB 32.474 32.474 30.838 1.636 RESID 77 (G): N 104.918 104.918 108.655 -3.737 RESID 77 (G): C 175.472 175.472 173.295 2.177 RESID 77 (G): CA 48.229 48.229 48.270 -0.041 RESID 77 (G): H 8.541 8.541 8.057 0.484 RESID 78 (P): HA 4.217 4.217 3.838 0.379 RESID 78 (P): C 179.208 179.208 177.944 1.264 RESID 78 (P): CA 65.148 65.148 64.586 0.562 RESID 78 (P): CB 32.268 32.268 31.390 0.878 RESID 79 (L): N 119.649 119.649 119.662 -0.013 RESID 79 (L): HA 3.954 3.954 4.103 -0.149 RESID 79 (L): C 177.367 177.367 178.378 -1.011 RESID 79 (L): CA 58.504 58.504 58.331 0.173 RESID 79 (L): CB 42.886 42.886 41.637 1.249 RESID 79 (L): H 7.466 7.466 7.636 -0.170 RESID 80 (A): N 120.470 120.470 119.306 1.164 RESID 80 (A): HA 3.888 3.888 4.079 -0.191 RESID 80 (A): C 179.939 179.939 179.560 0.379 RESID 80 (A): CA 55.490 55.490 55.002 0.489 RESID 80 (A): CB 17.610 17.610 18.221 -0.611 RESID 80 (A): H 8.279 8.279 8.123 0.156 RESID 81 (K): N 116.408 116.408 118.238 -1.830 RESID 81 (K): HA 4.094 4.094 4.031 0.063 RESID 81 (K): C 179.920 179.920 178.182 1.738 RESID 81 (K): CA 58.915 58.915 58.795 0.120 RESID 81 (K): CB 32.337 32.337 32.243 0.094 RESID 81 (K): H 7.798 7.798 7.237 0.561 RESID 82 (F): N 121.199 121.199 116.192 5.007 RESID 82 (F): HA 4.035 4.035 4.297 -0.262 RESID 82 (F): C 177.254 177.254 177.101 0.153 RESID 82 (F): CA 61.449 61.449 60.253 1.196 RESID 82 (F): CB 38.913 38.913 39.087 -0.174 RESID 82 (F): H 8.489 8.489 7.722 0.767 RESID 83 (Y): N 114.176 114.176 114.863 -0.687 RESID 83 (Y): HA 4.404 4.404 4.506 -0.102 RESID 83 (Y): C 173.368 173.368 175.932 -2.564 RESID 83 (Y): CA 59.600 59.600 58.745 0.855 RESID 83 (Y): CB 39.050 39.050 39.138 -0.088 RESID 83 (Y): H 7.634 7.634 7.598 0.036 RESID 84 (S): N 114.910 114.910 116.184 -1.274 RESID 84 (S): HA 4.020 4.020 4.292 -0.272 RESID 84 (S): C 173.518 173.518 173.715 -0.197 RESID 84 (S): CA 58.367 58.367 59.201 -0.834 RESID 84 (S): CB 61.244 61.244 61.940 -0.696 RESID 84 (S): H 7.674 7.674 7.893 -0.219 RESID 85 (V): N 120.291 120.291 119.567 0.724 RESID 85 (V): HA 3.957 3.957 4.616 -0.659 RESID 85 (V): C 174.171 174.171 173.517 0.654 RESID 85 (V): CA 59.326 59.326 58.527 0.799 RESID 85 (V): CB 33.296 33.296 32.231 1.065 RESID 85 (V): H 8.456 8.456 7.509 0.947 RESID 89 (Q): HA 4.356 4.356 4.451 -0.095 RESID 89 (Q): C 179.299 179.299 175.082 4.217 RESID 89 (Q): CA 55.832 55.832 54.622 1.210 RESID 89 (Q): CB 29.255 29.255 29.549 -0.294 RESID 90 (I): N 119.343 119.343 121.661 -2.318 RESID 90 (I): HA 4.062 4.062 4.290 -0.228 RESID 90 (I): C 175.020 175.020 175.548 -0.528 RESID 90 (I): CA 60.627 60.627 60.771 -0.144 RESID 90 (I): CB 38.365 38.365 38.975 -0.610 RESID 90 (I): H 7.728 7.728 7.449 0.279 RESID 91 (V): N 127.979 127.979 125.683 2.296 RESID 91 (V): HA 4.454 4.454 4.678 -0.224 RESID 91 (V): C 174.119 174.119 173.828 0.291 RESID 91 (V): CA 60.490 60.490 60.155 0.335 RESID 91 (V): CB 34.597 34.597 34.925 -0.327 RESID 91 (V): H 9.358 9.358 8.728 0.630 RESID 92 (V): N 127.153 127.153 123.598 3.555 RESID 92 (V): HA 4.155 4.155 5.092 -0.937 RESID 92 (V): C 174.326 174.326 175.845 -1.519 RESID 92 (V): CA 61.107 61.107 59.752 1.355 RESID 92 (V): CB 33.570 33.570 34.949 -1.379 RESID 92 (V): H 9.268 9.268 8.516 0.752 RESID 93 (I): N 128.894 128.894 127.040 1.854 RESID 93 (I): HA 5.000 5.000 4.189 0.811 RESID 93 (I): C 174.945 174.945 174.897 0.048 RESID 93 (I): CA 60.970 60.970 60.824 0.146 RESID 93 (I): CB 39.461 39.461 37.380 2.081 RESID 93 (I): H 9.198 9.198 8.619 0.579 RESID 94 (H): N 121.624 121.624 122.947 -1.323 RESID 94 (H): HA 5.424 5.424 4.870 0.554 RESID 94 (H): C 171.510 171.510 173.806 -2.296 RESID 94 (H): CA 54.188 54.188 55.194 -1.006 RESID 94 (H): CB 32.748 32.748 34.331 -1.583 RESID 94 (H): H 8.762 8.762 8.582 0.180 RESID 95 (D): N 115.353 115.353 120.534 -5.181 RESID 95 (D): HA 5.104 5.104 4.703 0.401 RESID 95 (D): C 177.555 177.555 174.969 2.586 RESID 95 (D): CA 52.818 52.818 52.845 -0.027 RESID 95 (D): CB 42.064 42.064 41.970 0.094 RESID 95 (D): H 10.045 10.045 8.518 1.527 RESID 96 (E): N 125.562 125.562 122.915 2.647 RESID 96 (E): HA 5.234 5.234 4.622 0.612 RESID 96 (E): C 175.245 175.245 176.495 -1.250 RESID 96 (E): CA 54.599 54.599 54.536 0.063 RESID 96 (E): CB 34.255 34.255 31.418 2.837 RESID 96 (E): H 9.100 9.100 8.719 0.381 RESID 97 (L): N 130.882 130.882 125.434 5.448 RESID 97 (L): HA 4.508 4.508 4.988 -0.480 RESID 97 (L): C 177.911 177.911 177.806 0.105 RESID 97 (L): CA 56.928 56.928 55.905 1.023 RESID 97 (L): CB 43.639 43.639 41.797 1.843 RESID 97 (L): H 8.774 8.774 8.759 0.015 RESID 98 (D): N 114.282 114.282 120.005 -5.723 RESID 98 (D): HA 4.465 4.465 4.366 0.099 RESID 98 (D): C 175.339 175.339 176.121 -0.782 RESID 98 (D): CA 55.969 55.969 56.826 -0.857 RESID 98 (D): CB 40.625 40.625 41.419 -0.794 RESID 98 (D): H 8.729 8.729 8.597 0.132 RESID 99 (I): N 116.163 116.163 118.781 -2.618 RESID 99 (I): HA 3.886 3.886 4.178 -0.292 RESID 99 (I): C 174.044 174.044 174.622 -0.578 RESID 99 (I): CA 59.394 59.394 60.500 -1.106 RESID 99 (I): CB 40.968 40.968 39.831 1.137 RESID 99 (I): H 7.149 7.149 7.612 -0.463 RESID 100 (D): N 122.370 122.370 125.165 -2.795 RESID 100 (D): HA 4.301 4.301 4.511 -0.210 RESID 100 (D): C 175.321 175.321 175.793 -0.472 RESID 100 (D): CA 55.216 55.216 52.840 2.376 RESID 100 (D): CB 41.584 41.584 42.035 -0.451 RESID 100 (D): H 8.109 8.109 8.265 -0.156 RESID 101 (F): N 119.674 119.674 113.708 5.966 RESID 101 (F): HA 4.033 4.033 4.977 -0.944 RESID 101 (F): C 176.654 176.654 176.900 -0.246 RESID 101 (F): CA 59.463 59.463 57.788 1.675 RESID 101 (F): CB 39.324 39.324 38.667 0.657 RESID 101 (F): H 8.598 8.598 7.993 0.605 RESID 102 (G): N 116.800 116.800 112.257 4.543 RESID 102 (G): C 172.749 172.749 173.420 -0.671 RESID 102 (G): CA 45.215 45.215 45.220 -0.005 RESID 102 (G): H 8.550 8.550 8.682 -0.132 RESID 103 (R): N 118.304 118.304 120.964 -2.660 RESID 103 (R): HA 4.538 4.538 4.891 -0.353 RESID 103 (R): C 175.114 175.114 174.077 1.037 RESID 103 (R): CA 54.736 54.736 54.383 0.353 RESID 103 (R): CB 31.310 31.310 32.400 -1.089 RESID 103 (R): H 7.730 7.730 7.511 0.219 RESID 104 (I): N 122.440 122.440 120.292 2.148 RESID 104 (I): HA 4.971 4.971 5.033 -0.062 RESID 104 (I): C 175.884 175.884 174.564 1.320 RESID 104 (I): CA 59.805 59.805 59.432 0.373 RESID 104 (I): CB 40.968 40.968 40.733 0.235 RESID 104 (I): H 8.687 8.687 8.403 0.284 RESID 105 (R): N 124.391 124.391 123.262 1.129 RESID 105 (R): HA 4.902 4.902 4.691 0.211 RESID 105 (R): C 174.157 174.157 173.810 0.347 RESID 105 (R): CA 51.914 51.914 55.568 -3.654 RESID 105 (R): CB 34.597 34.597 34.464 0.133 RESID 105 (R): H 9.025 9.025 8.958 0.067 RESID 106 (L): N 123.612 123.612 122.732 0.880 RESID 106 (L): HA 5.531 5.531 5.086 0.445 RESID 106 (L): C 178.303 178.303 175.877 2.426 RESID 106 (L): CA 53.161 53.161 54.003 -0.842 RESID 106 (L): CB 45.420 45.420 43.802 1.618 RESID 106 (L): H 11.263 11.263 8.470 2.793 RESID 107 (K): HA 4.076 4.076 4.601 -0.525 RESID 107 (K): C 175.241 175.241 174.929 0.312 RESID 107 (K): CA 56.419 56.419 55.492 0.927 RESID 107 (K): CB 38.913 38.913 34.753 4.160 RESID 108 (L): N 125.733 125.733 122.002 3.731 RESID 108 (L): HA 4.663 4.663 4.771 -0.108 RESID 108 (L): C 176.152 176.152 176.079 0.073 RESID 108 (L): CA 54.325 54.325 54.804 -0.479 RESID 108 (L): CB 42.374 42.374 41.370 1.004 RESID 108 (L): H 8.488 8.488 8.630 -0.142 RESID 109 (G): N 113.088 113.088 112.119 0.969 RESID 109 (G): C 171.829 171.829 172.562 -0.733 RESID 109 (G): CA 44.461 44.461 44.908 -0.447 RESID 109 (G): H 7.427 7.427 7.795 -0.368 RESID 110 (G): N 102.747 102.747 107.421 -4.674 RESID 110 (G): C 174.538 174.538 173.954 0.584 RESID 110 (G): CA 44.050 44.050 45.322 -1.272 RESID 110 (G): H 7.685 7.685 8.316 -0.631 RESID 111 (G): N 117.376 117.376 111.426 5.950 RESID 111 (G): C 172.020 172.020 172.355 -0.335 RESID 111 (G): CA 43.845 43.845 45.464 -1.619 RESID 111 (G): H 8.252 8.252 8.043 0.209 RESID 112 (E): HA 4.194 4.194 4.521 -0.327 RESID 112 (E): C 177.997 177.997 175.803 2.194 RESID 112 (E): CA 57.202 57.202 55.428 1.774 RESID 112 (E): CB 29.489 29.489 31.881 -2.392 RESID 113 (G): N 110.029 110.029 108.597 1.432 RESID 113 (G): C 175.583 175.583 174.782 0.801 RESID 113 (G): CA 46.996 46.996 45.237 1.759 RESID 113 (G): H 8.638 8.638 8.811 -0.173 RESID 114 (G): N 107.830 107.830 108.831 -1.001 RESID 114 (G): C 173.838 173.838 174.893 -1.055 RESID 114 (G): CA 45.352 45.352 44.926 0.426 RESID 114 (G): H 8.579 8.579 8.601 -0.022 RESID 115 (H): N 122.890 122.890 118.932 3.958 RESID 115 (H): HA 4.703 4.703 4.068 0.635 RESID 115 (H): C 176.520 176.520 176.262 0.258 RESID 115 (H): CA 57.956 57.956 59.032 -1.075 RESID 115 (H): CB 32.405 32.405 28.795 3.610 RESID 115 (H): H 7.830 7.830 7.910 -0.080 RESID 116 (N): HA 4.296 4.296 4.381 -0.085 RESID 116 (N): C 178.246 178.246 176.960 1.286 RESID 116 (N): CA 56.380 56.380 55.500 0.880 RESID 116 (N): CB 36.721 36.721 38.431 -1.710 RESID 117 (G): N 113.570 113.570 107.101 6.469 RESID 117 (G): C 175.114 175.114 176.253 -1.139 RESID 117 (G): CA 47.407 47.407 47.105 0.302 RESID 117 (G): H 9.245 9.245 7.886 1.359 RESID 118 (L): N 123.746 123.746 120.093 3.653 RESID 118 (L): HA 3.836 3.836 4.190 -0.354 RESID 118 (L): C 179.150 179.150 178.779 0.371 RESID 118 (L): CA 58.093 58.093 56.434 1.659 RESID 118 (L): CB 42.338 42.338 41.655 0.683 RESID 118 (L): H 8.133 8.133 7.152 0.981 RESID 119 (R): N 117.495 117.495 119.436 -1.941 RESID 119 (R): HA 4.061 4.061 4.085 -0.024 RESID 119 (R): C 178.400 178.400 178.454 -0.054 RESID 119 (R): CA 59.737 59.737 57.975 1.762 RESID 119 (R): CB 30.488 30.488 29.557 0.931 RESID 119 (R): H 8.234 8.234 7.676 0.558 RESID 120 (S): N 112.769 112.769 115.638 -2.869 RESID 120 (S): HA 4.218 4.218 4.116 0.102 RESID 120 (S): C 178.568 178.568 176.402 2.166 RESID 120 (S): CA 60.901 60.901 61.936 -1.035 RESID 120 (S): CB 63.367 63.367 63.005 0.362 RESID 120 (S): H 7.283 7.283 8.319 -1.036 RESID 121 (V): N 120.291 120.291 120.613 -0.322 RESID 121 (V): HA 3.259 3.259 3.733 -0.474 RESID 121 (V): C 176.485 176.485 177.774 -1.289 RESID 121 (V): CA 68.094 68.094 65.641 2.453 RESID 121 (V): CB 31.584 31.584 31.026 0.558 RESID 121 (V): H 8.263 8.263 7.542 0.721 RESID 122 (A): N 120.702 120.702 123.027 -2.325 RESID 122 (A): HA 4.485 4.485 3.896 0.589 RESID 122 (A): C 181.178 181.178 179.516 1.662 RESID 122 (A): CA 55.284 55.284 55.218 0.066 RESID 122 (A): CB 18.569 18.569 18.143 0.426 RESID 122 (A): H 8.708 8.708 7.615 1.093 RESID 123 (S): N 113.198 113.198 114.403 -1.205 RESID 123 (S): HA 4.049 4.049 4.151 -0.102 RESID 123 (S): C 176.672 176.672 176.479 0.193 RESID 123 (S): CA 61.312 61.312 61.738 -0.426 RESID 123 (S): CB 62.888 62.888 63.217 -0.329 RESID 123 (S): H 8.137 8.137 7.885 0.252 RESID 124 (A): N 122.798 122.798 123.447 -0.649 RESID 124 (A): HA 4.136 4.136 4.190 -0.054 RESID 124 (A): C 180.052 180.052 178.717 1.335 RESID 124 (A): CA 54.668 54.668 54.506 0.162 RESID 124 (A): CB 19.870 19.870 18.944 0.926 RESID 124 (A): H 7.692 7.692 8.076 -0.384 RESID 125 (L): N 114.359 114.359 117.563 -3.204 RESID 125 (L): HA 4.191 4.191 4.326 -0.135 RESID 125 (L): C 178.024 178.024 178.275 -0.251 RESID 125 (L): CA 55.490 55.490 55.462 0.028 RESID 125 (L): CB 42.954 42.954 42.913 0.042 RESID 125 (L): H 8.219 8.219 7.800 0.419 RESID 126 (G): N 106.746 106.746 106.877 -0.131 RESID 126 (G): C 173.124 173.124 173.987 -0.863 RESID 126 (G): CA 45.557 45.557 45.035 0.522 RESID 126 (G): H 7.910 7.910 8.171 -0.262 RESID 127 (T): N 112.372 112.372 112.783 -0.411 RESID 127 (T): HA 4.586 4.586 4.657 -0.071 RESID 127 (T): C 170.252 170.252 173.683 -3.431 RESID 127 (T): CA 59.463 59.463 60.050 -0.587 RESID 127 (T): CB 67.751 67.751 70.447 -2.696 RESID 127 (T): H 7.611 7.611 7.817 -0.206 RESID 128 (K): N 120.933 120.933 119.192 1.741 RESID 128 (K): HA 4.314 4.314 4.176 0.139 RESID 128 (K): C 178.400 178.400 175.144 3.256 RESID 128 (K): CA 56.038 56.038 55.950 0.088 RESID 128 (K): CB 32.748 32.748 31.964 0.784 RESID 128 (K): H 8.075 8.075 8.455 -0.380 RESID 129 (N): N 124.675 124.675 115.454 9.221 RESID 129 (N): HA 4.304 4.304 4.272 0.032 RESID 129 (N): C 171.284 171.284 173.527 -2.243 RESID 129 (N): CA 54.120 54.120 53.238 0.882 RESID 129 (N): CB 37.063 37.063 36.857 0.206 RESID 129 (N): H 8.736 8.736 7.381 1.355 RESID 131 (H): HA 5.091 5.091 4.257 0.834 RESID 131 (H): C 175.397 175.397 174.209 1.188 RESID 131 (H): CA 60.148 60.148 56.595 3.553 RESID 131 (H): CB 30.967 30.967 27.294 3.673 RESID 132 (R): N 119.440 119.440 119.929 -0.489 RESID 132 (R): HA 5.949 5.949 4.386 1.563 RESID 132 (R): C 174.945 174.945 174.453 0.492 RESID 132 (R): CA 55.558 55.558 55.609 -0.051 RESID 132 (R): CB 32.679 32.679 30.789 1.890 RESID 132 (R): H 9.525 9.525 7.943 1.582 RESID 133 (V): N 124.107 124.107 125.542 -1.435 RESID 133 (V): HA 4.107 4.107 4.282 -0.175 RESID 133 (V): C 172.805 172.805 175.238 -2.433 RESID 133 (V): CA 62.477 62.477 61.596 0.881 RESID 133 (V): CB 32.405 32.405 32.802 -0.397 RESID 133 (V): H 8.669 8.669 8.636 0.033 RESID 134 (R): N 123.782 123.782 128.641 -4.859 RESID 134 (R): HA 3.624 3.624 4.491 -0.867 RESID 134 (R): C 174.964 174.964 174.905 0.059 RESID 134 (R): CA 53.914 53.914 55.212 -1.298 RESID 134 (R): CB 32.063 32.063 30.352 1.711 RESID 134 (R): H 8.822 8.822 8.630 0.192 RESID 135 (I): N 122.618 122.618 125.493 -2.875 RESID 135 (I): HA 4.300 4.300 4.228 0.072 RESID 135 (I): C 175.809 175.809 175.214 0.595 RESID 135 (I): CA 60.627 60.627 60.660 -0.033 RESID 135 (I): CB 38.433 38.433 38.950 -0.517 RESID 135 (I): H 8.532 8.532 8.145 0.387 RESID 136 (G): N 116.268 116.268 117.223 -0.955 RESID 136 (G): C 175.302 175.302 175.180 0.122 RESID 136 (G): CA 48.434 48.434 45.361 3.073 RESID 136 (G): H 9.240 9.240 8.798 0.442 RESID 137 (V): N 111.669 111.669 120.383 -8.714 RESID 137 (V): HA 5.195 5.195 4.511 0.684 RESID 137 (V): C 176.691 176.691 175.369 1.322 RESID 137 (V): CA 60.216 60.216 60.036 0.180 RESID 137 (V): CB 33.844 33.844 31.910 1.933 RESID 137 (V): H 8.370 8.370 7.803 0.567 RESID 138 (G): N 111.577 111.577 109.102 2.475 RESID 138 (G): C 169.895 169.895 172.051 -2.156 RESID 138 (G): CA 45.489 45.489 44.593 0.896 RESID 138 (G): H 8.524 8.524 7.498 1.026 RESID 139 (R): N 112.983 112.983 121.559 -8.576 RESID 139 (R): HA 4.385 4.385 5.216 -0.831 RESID 139 (R): C 175.133 175.133 174.496 0.637 RESID 139 (R): CA 53.161 53.161 53.204 -0.043 RESID 139 (R): CB 29.666 29.666 30.669 -1.003 RESID 139 (R): H 7.603 7.603 8.382 -0.779 RESID 141 (P): HA 4.633 4.633 4.401 0.232 RESID 141 (P): C 176.503 176.503 178.128 -1.625 RESID 141 (P): CA 62.956 62.956 62.386 0.570 RESID 141 (P): CB 32.953 32.953 32.499 0.454 RESID 142 (G): N 107.144 107.144 110.736 -3.592 RESID 142 (G): C 175.076 175.076 174.583 0.493 RESID 142 (G): CA 44.530 44.530 44.883 -0.353 RESID 142 (G): H 8.228 8.228 8.590 -0.362 RESID 143 (R): HA 4.265 4.265 4.382 -0.117 RESID 143 (R): C 175.848 175.848 176.301 -0.453 RESID 143 (R): CA 55.421 55.421 57.334 -1.913 RESID 143 (R): CB 29.118 29.118 31.092 -1.974 RESID 144 (K): N 121.850 121.850 118.762 3.088 RESID 144 (K): HA 4.059 4.059 4.587 -0.528 RESID 144 (K): C 175.152 175.152 174.633 0.519 RESID 144 (K): CA 56.312 56.312 54.790 1.522 RESID 144 (K): CB 32.611 32.611 35.457 -2.846 RESID 144 (K): H 7.542 7.542 8.528 -0.986 RESID 145 (D): N 126.413 126.413 122.131 4.282 RESID 145 (D): HA 4.703 4.703 4.587 0.116 RESID 145 (D): C 176.208 176.208 176.666 -0.458 RESID 145 (D): CA 52.339 52.339 53.403 -1.064 RESID 145 (D): CB 42.406 42.406 40.793 1.613 RESID 145 (D): H 8.507 8.507 8.483 0.024 RESID 146 (P): HA 4.673 4.673 4.242 0.431 RESID 146 (P): C 177.555 177.555 177.891 -0.336 RESID 146 (P): CA 65.628 65.628 65.185 0.443 RESID 146 (P): CB 32.542 32.542 31.558 0.984 RESID 147 (A): N 119.068 119.068 120.682 -1.614 RESID 147 (A): HA 3.996 3.996 3.986 0.010 RESID 147 (A): C 179.236 179.236 179.172 0.064 RESID 147 (A): CA 54.599 54.599 54.506 0.093 RESID 147 (A): CB 18.363 18.363 18.201 0.162 RESID 147 (A): H 8.161 8.161 7.893 0.268 RESID 148 (A): N 118.488 118.488 119.753 -1.265 RESID 148 (A): HA 4.167 4.167 4.110 0.057 RESID 148 (A): C 180.397 180.397 179.394 1.003 RESID 148 (A): CA 54.188 54.188 53.727 0.461 RESID 148 (A): CB 18.774 18.774 19.095 -0.320 RESID 148 (A): H 7.210 7.210 7.808 -0.598 RESID 149 (F): N 118.247 118.247 117.759 0.488 RESID 149 (F): HA 4.138 4.138 4.557 -0.419 RESID 149 (F): C 178.080 178.080 177.604 0.476 RESID 149 (F): CA 60.353 60.353 59.584 0.769 RESID 149 (F): CB 40.831 40.831 39.385 1.446 RESID 149 (F): H 8.099 8.099 7.663 0.436 RESID 150 (V): N 107.786 107.786 118.391 -10.605 RESID 150 (V): HA 3.837 3.837 3.933 -0.096 RESID 150 (V): C 174.757 174.757 176.142 -1.385 RESID 150 (V): CA 63.847 63.847 63.911 -0.064 RESID 150 (V): CB 30.762 30.762 31.629 -0.867 RESID 150 (V): H 7.587 7.587 7.956 -0.369 RESID 151 (L): N 118.783 118.783 117.635 1.148 RESID 151 (L): HA 4.475 4.475 4.479 -0.004 RESID 151 (L): C 174.926 174.926 176.206 -1.280 RESID 151 (L): CA 53.709 53.709 54.856 -1.147 RESID 151 (L): CB 41.036 41.036 42.139 -1.103 RESID 151 (L): H 6.914 6.914 7.570 -0.656 RESID 152 (E): N 118.356 118.356 117.660 0.696 RESID 152 (E): HA 4.325 4.325 4.529 -0.204 RESID 152 (E): C 175.752 175.752 174.603 1.149 RESID 152 (E): CA 54.599 54.599 55.238 -0.639 RESID 152 (E): CB 31.995 31.995 31.050 0.945 RESID 152 (E): H 6.823 6.823 7.663 -0.840 RESID 153 (N): N 116.805 116.805 123.796 -6.991 RESID 153 (N): HA 4.603 4.603 5.021 -0.418 RESID 153 (N): C 175.734 175.734 173.921 1.813 RESID 153 (N): CA 52.750 52.750 52.901 -0.151 RESID 153 (N): CB 38.844 38.844 40.243 -1.399 RESID 153 (N): H 8.064 8.064 8.415 -0.351 RESID 154 (F): N 116.744 116.744 123.248 -6.504 RESID 154 (F): HA 4.325 4.325 4.768 -0.443 RESID 154 (F): C 177.142 177.142 172.952 4.190 RESID 154 (F): CA 60.148 60.148 57.708 2.440 RESID 154 (F): CB 38.776 38.776 39.495 -0.719 RESID 154 (F): H 7.410 7.410 8.446 -1.036 RESID 155 (T): N 113.714 113.714 118.491 -4.777 RESID 155 (T): HA 4.691 4.691 4.438 0.253 RESID 155 (T): C 174.870 174.870 174.560 0.310 RESID 155 (T): CA 61.648 61.648 60.641 1.007 RESID 155 (T): CB 70.697 70.697 71.561 -0.864 RESID 155 (T): H 9.356 9.356 7.931 1.425 RESID 156 (A): N 122.937 122.937 129.743 -6.806 RESID 156 (A): HA 4.339 4.339 4.015 0.324 RESID 156 (A): C 180.132 180.132 179.050 1.082 RESID 156 (A): CA 56.106 56.106 54.988 1.118 RESID 156 (A): CB 17.952 17.952 18.443 -0.491 RESID 156 (A): H 8.931 8.931 8.812 0.119 RESID 157 (A): N 118.892 118.892 120.340 -1.448 RESID 157 (A): HA 4.167 4.167 3.954 0.213 RESID 157 (A): C 181.009 181.009 178.562 2.447 RESID 157 (A): CA 54.668 54.668 54.425 0.242 RESID 157 (A): CB 18.500 18.500 17.967 0.533 RESID 157 (A): H 8.248 8.248 8.154 0.094 RESID 158 (E): N 118.304 118.304 116.529 1.775 RESID 158 (E): HA 3.778 3.778 3.219 0.559 RESID 158 (E): C 179.920 179.920 178.914 1.006 RESID 158 (E): CA 58.298 58.298 57.950 0.348 RESID 158 (E): CB 30.762 30.762 29.256 1.506 RESID 158 (E): H 7.486 7.486 7.458 0.028 RESID 159 (R): N 118.363 118.363 119.803 -1.440 RESID 159 (R): HA 3.703 3.703 4.143 -0.440 RESID 159 (R): C 177.793 177.793 178.739 -0.946 RESID 159 (R): CA 59.763 59.763 58.267 1.496 RESID 159 (R): CB 30.419 30.419 29.799 0.620 RESID 159 (R): H 9.117 9.117 7.977 1.140 RESID 160 (A): N 118.334 118.334 123.031 -4.697 RESID 160 (A): HA 4.182 4.182 4.109 0.073 RESID 160 (A): C 178.512 178.512 178.433 0.079 RESID 160 (A): CA 54.325 54.325 54.751 -0.426 RESID 160 (A): CB 18.774 18.774 18.247 0.527 RESID 160 (A): H 7.227 7.227 7.434 -0.207 RESID 161 (E): N 114.910 114.910 115.661 -0.751 RESID 161 (E): HA 4.543 4.543 4.642 -0.099 RESID 161 (E): C 177.085 177.085 177.117 -0.032 RESID 161 (E): CA 56.243 56.243 54.981 1.262 RESID 161 (E): CB 31.926 31.926 29.507 2.419 RESID 161 (E): H 7.705 7.705 7.715 -0.010 RESID 162 (V): N 120.126 120.126 121.962 -1.836 RESID 162 (V): HA 4.153 4.153 3.810 0.343 RESID 162 (V): C 173.208 173.208 175.226 -2.018 RESID 162 (V): CA 68.779 68.779 68.999 -0.219 RESID 162 (V): CB 30.214 30.214 29.293 0.921 RESID 162 (V): H 7.509 7.509 7.456 0.053 RESID 163 (P): HA 4.158 4.158 4.218 -0.060 RESID 163 (P): C 179.146 179.146 178.540 0.606 RESID 163 (P): CA 66.724 66.724 66.362 0.362 RESID 163 (P): CB 30.762 30.762 31.027 -0.265 RESID 164 (T): N 113.503 113.503 116.646 -3.143 RESID 164 (T): HA 4.295 4.295 4.031 0.264 RESID 164 (T): C 175.696 175.696 176.670 -0.974 RESID 164 (T): CA 66.244 66.244 67.151 -0.907 RESID 164 (T): CB 68.710 68.710 68.413 0.297 RESID 164 (T): H 7.260 7.260 7.755 -0.495 RESID 165 (I): N 124.266 124.266 122.631 1.635 RESID 165 (I): HA 3.725 3.725 3.940 -0.215 RESID 165 (I): C 177.949 177.949 178.092 -0.143 RESID 165 (I): CA 65.148 65.148 64.832 0.316 RESID 165 (I): CB 38.433 38.433 37.447 0.986 RESID 165 (I): H 7.781 7.781 8.140 -0.359 RESID 166 (V): N 117.723 117.723 119.947 -2.224 RESID 166 (V): HA 3.511 3.511 3.504 0.007 RESID 166 (V): C 178.062 178.062 178.168 -0.106 RESID 166 (V): CA 66.792 66.792 67.631 -0.839 RESID 166 (V): CB 31.378 31.378 31.223 0.155 RESID 166 (V): H 8.605 8.605 8.282 0.323 RESID 167 (E): N 119.572 119.572 118.337 1.235 RESID 167 (E): HA 3.843 3.843 3.994 -0.151 RESID 167 (E): C 179.000 179.000 179.175 -0.175 RESID 167 (E): CA 59.805 59.805 59.151 0.654 RESID 167 (E): CB 29.186 29.186 28.998 0.188 RESID 167 (E): H 7.408 7.408 7.589 -0.181 RESID 168 (Q): N 118.334 118.334 119.451 -1.117 RESID 168 (Q): HA 3.967 3.967 3.113 0.854 RESID 168 (Q): C 179.038 179.038 178.218 0.820 RESID 168 (Q): CA 59.463 59.463 58.318 1.145 RESID 168 (Q): CB 28.912 28.912 28.193 0.719 RESID 168 (Q): H 8.298 8.298 8.088 0.210 RESID 169 (A): N 123.008 123.008 121.531 1.477 RESID 169 (A): HA 4.062 4.062 3.984 0.078 RESID 169 (A): C 180.408 180.408 179.588 0.820 RESID 169 (A): CA 55.216 55.216 54.750 0.466 RESID 169 (A): CB 19.185 19.185 18.065 1.120 RESID 169 (A): H 9.106 9.106 8.235 0.871 RESID 170 (A): N 125.275 125.275 121.535 3.740 RESID 170 (A): HA 3.930 3.930 3.881 0.049 RESID 170 (A): C 178.831 178.831 178.885 -0.054 RESID 170 (A): CA 55.969 55.969 55.328 0.642 RESID 170 (A): CB 17.130 17.130 18.231 -1.101 RESID 170 (A): H 8.364 8.364 8.283 0.081 RESID 171 (D): N 120.702 120.702 118.516 2.186 RESID 171 (D): HA 4.253 4.253 4.416 -0.163 RESID 171 (D): C 179.507 179.507 178.243 1.264 RESID 171 (D): CA 57.887 57.887 56.960 0.927 RESID 171 (D): CB 39.735 39.735 40.939 -1.204 RESID 171 (D): H 8.656 8.656 7.915 0.741 RESID 172 (A): N 122.759 122.759 121.839 0.920 RESID 172 (A): HA 3.940 3.940 4.141 -0.201 RESID 172 (A): C 178.137 178.137 179.583 -1.446 RESID 172 (A): CA 55.010 55.010 55.065 -0.055 RESID 172 (A): CB 19.870 19.870 18.605 1.265 RESID 172 (A): H 9.380 9.380 7.564 1.816 RESID 173 (T): N 115.154 115.154 115.629 -0.475 RESID 173 (T): HA 4.430 4.430 3.880 0.550 RESID 173 (T): C 175.940 175.940 176.879 -0.939 RESID 173 (T): CA 68.162 68.162 67.519 0.643 RESID 173 (T): CB 68.162 68.162 68.406 -0.243 RESID 173 (T): H 7.811 7.811 8.313 -0.502 RESID 174 (E): N 118.915 118.915 120.243 -1.328 RESID 174 (E): HA 3.644 3.644 4.023 -0.379 RESID 174 (E): C 178.475 178.475 178.883 -0.408 RESID 174 (E): CA 61.381 61.381 59.435 1.946 RESID 174 (E): CB 30.214 30.214 29.369 0.845 RESID 174 (E): H 7.832 7.832 8.037 -0.206 RESID 175 (L): N 119.457 119.457 120.539 -1.082 RESID 175 (L): HA 3.949 3.949 4.237 -0.288 RESID 175 (L): C 178.268 178.268 178.461 -0.193 RESID 175 (L): CA 58.230 58.230 56.536 1.694 RESID 175 (L): CB 42.475 42.475 42.001 0.474 RESID 175 (L): H 8.144 8.144 7.428 0.716 RESID 176 (L): N 120.413 120.413 120.409 0.004 RESID 176 (L): HA 3.591 3.591 4.120 -0.529 RESID 176 (L): C 177.799 177.799 179.075 -1.276 RESID 176 (L): CA 58.093 58.093 58.373 -0.280 RESID 176 (L): CB 41.721 41.721 42.056 -0.334 RESID 176 (L): H 7.970 7.970 7.865 0.105 RESID 177 (I): N 115.277 115.277 112.279 2.998 RESID 177 (I): HA 3.927 3.927 3.944 -0.017 RESID 177 (I): C 177.123 177.123 177.929 -0.806 RESID 177 (I): CA 65.148 65.148 63.597 1.551 RESID 177 (I): CB 38.433 38.433 37.288 1.145 RESID 177 (I): H 7.576 7.576 7.432 0.144 RESID 178 (A): N 118.887 118.887 123.860 -4.973 RESID 178 (A): HA 5.021 5.021 4.114 0.907 RESID 178 (A): C 179.901 179.901 178.517 1.384 RESID 178 (A): CA 54.668 54.668 54.513 0.155 RESID 178 (A): CB 20.624 20.624 19.121 1.503 RESID 178 (A): H 8.237 8.237 7.704 0.533 RESID 179 (Q): N 112.225 112.225 116.002 -3.777 RESID 179 (Q): HA 4.440 4.440 4.388 0.052 RESID 179 (Q): C 177.254 177.254 175.771 1.483 RESID 179 (Q): CA 55.627 55.627 56.033 -0.406 RESID 179 (Q): CB 30.762 30.762 31.714 -0.952 RESID 179 (Q): H 8.646 8.646 8.154 0.492 RESID 180 (G): N 109.528 109.528 106.641 2.887 RESID 180 (G): C 173.095 173.095 173.559 -0.464 RESID 180 (G): CA 43.845 43.845 45.256 -1.411 RESID 180 (G): H 7.811 7.811 7.604 0.207 RESID 181 (L): HA 3.712 3.712 4.427 -0.715 RESID 181 (L): C 177.257 177.257 177.952 -0.695 RESID 181 (L): CA 59.463 59.463 56.731 2.732 RESID 181 (L): CB 42.612 42.612 42.065 0.547 RESID 182 (E): N 116.836 116.836 120.496 -3.660 RESID 182 (E): HA 4.227 4.227 4.240 -0.013 RESID 182 (E): C 176.406 176.406 176.197 0.209 RESID 182 (E): CA 61.723 61.723 60.547 1.175 RESID 182 (E): CB 26.720 26.720 27.082 -0.362 RESID 182 (E): H 8.909 8.909 8.637 0.272 RESID 183 (P): HA 4.237 4.237 4.309 -0.072 RESID 183 (P): C 179.992 179.992 177.923 2.069 RESID 183 (P): CA 65.217 65.217 65.324 -0.107 RESID 183 (P): CB 31.173 31.173 31.037 0.136 RESID 184 (A): N 118.151 118.151 121.357 -3.206 RESID 184 (A): HA 3.835 3.835 4.100 -0.265 RESID 184 (A): C 179.526 179.526 179.536 -0.010 RESID 184 (A): CA 55.490 55.490 54.748 0.742 RESID 184 (A): CB 18.158 18.158 18.495 -0.337 RESID 184 (A): H 7.350 7.350 7.610 -0.260 RESID 185 (Q): N 118.148 118.148 117.211 0.937 RESID 185 (Q): HA 3.006 3.006 3.999 -0.993 RESID 185 (Q): C 177.555 177.555 178.191 -0.636 RESID 185 (Q): CA 58.983 58.983 58.538 0.445 RESID 185 (Q): CB 28.775 28.775 27.992 0.783 RESID 185 (Q): H 8.848 8.848 8.481 0.367 RESID 186 (N): N 115.032 115.032 118.631 -3.599 RESID 186 (N): HA 4.161 4.161 4.152 0.009 RESID 186 (N): C 177.160 177.160 177.642 -0.482 RESID 186 (N): CA 56.038 56.038 55.637 0.401 RESID 186 (N): CB 38.228 38.228 38.522 -0.294 RESID 186 (N): H 7.537 7.537 7.818 -0.281 RESID 187 (T): N 114.421 114.421 117.498 -3.077 RESID 187 (T): HA 3.864 3.864 4.050 -0.186 RESID 187 (T): C 174.739 174.739 175.947 -1.208 RESID 187 (T): CA 65.422 65.422 65.960 -0.538 RESID 187 (T): CB 69.532 69.532 68.478 1.054 RESID 187 (T): H 7.120 7.120 7.657 -0.537 RESID 188 (V): N 119.580 119.580 119.140 0.440 RESID 188 (V): HA 4.385 4.385 3.726 0.659 RESID 188 (V): C 178.043 178.043 176.188 1.855 RESID 188 (V): CA 64.326 64.326 66.656 -2.330 RESID 188 (V): CB 31.858 31.858 31.577 0.281 RESID 188 (V): H 8.333 8.333 7.907 0.426 RESID 189 (H): N 115.949 115.949 113.463 2.486 RESID 189 (H): HA 4.670 4.670 4.652 0.018 RESID 189 (H): C 175.114 175.114 175.039 0.075 RESID 189 (H): CA 56.312 56.312 55.363 0.949 RESID 189 (H): CB 27.474 27.474 29.361 -1.887 RESID 189 (H): H 8.674 8.674 7.277 1.397 RESID 190 (A): N 120.346 120.346 122.919 -2.573 RESID 190 (A): HA 4.584 4.584 4.305 0.279 RESID 190 (A): C 177.906 177.906 177.527 0.379 RESID 190 (A): CA 51.791 51.791 52.662 -0.871 RESID 190 (A): CB 19.665 19.665 19.373 0.292 RESID 190 (A): H 6.983 6.983 7.908 -0.925 N HA C CA CB H RESID 3 (E): -8.869 -0.478 2.016 0.738 1.597 -0.677 RESID 4 (P): ----- -0.057 -1.533 -0.550 2.692 ----- RESID 5 (L): -2.942 -0.149 -0.871 0.814 1.618 0.024 RESID 6 (L): 1.255 0.291 -1.776 -0.827 1.884 -0.057 RESID 7 (V): 0.610 0.144 -0.418 -0.660 -0.702 0.286 RESID 8 (V): -1.134 0.559 0.448 -0.766 1.034 0.481 RESID 9 (G): 1.836 ----- -1.726 1.766 ----- 0.831 RESID 10 (L): -2.818 0.571 -1.534 -1.104 1.331 -1.121 RESID 11 (G): -2.315 ----- -2.731 0.790 ----- -1.128 RESID 12 (N): 0.022 -0.029 -0.972 -0.418 2.832 1.457 RESID 13 (P): ----- -0.358 1.156 -0.185 -0.532 ----- RESID 14 (G): 2.197 ----- 2.202 2.408 ----- 1.102 RESID 16 (T): ----- 0.233 -0.519 -0.485 -0.002 ----- RESID 17 (Y): -1.443 0.058 0.706 -0.414 1.793 -1.176 RESID 18 (A): 1.278 -0.016 0.241 2.173 1.526 -0.311 RESID 19 (K): -1.627 0.195 -0.731 -0.571 0.054 1.029 RESID 20 (T): -3.518 -0.317 0.263 0.522 1.083 -0.358 RESID 21 (R): -5.665 -0.652 0.917 2.499 0.315 -2.277 RESID 22 (H): -3.164 -0.967 -1.481 -5.107 -0.539 -0.505 RESID 23 (N): -0.071 -0.320 1.241 0.662 0.375 -0.027 RESID 24 (L): 5.050 0.044 0.236 2.448 3.325 0.371 RESID 25 (G): -5.056 ----- 0.940 1.680 ----- 1.295 RESID 26 (F): 0.145 -0.065 0.379 -2.502 -2.068 -1.250 RESID 27 (M): -1.705 0.291 1.723 -0.101 0.870 0.436 RESID 28 (V): 0.074 0.026 -0.207 -0.322 1.591 -0.269 RESID 29 (A): 1.283 0.178 -0.459 0.610 -0.566 0.657 RESID 30 (D): -0.315 0.457 1.637 0.820 -1.239 0.632 RESID 31 (V): 5.436 -0.016 2.392 0.777 0.420 -0.845 RESID 32 (L): 0.669 -0.045 -0.803 0.671 1.061 0.833 RESID 33 (A): 1.973 -0.395 0.015 0.634 0.425 0.849 RESID 34 (G): 0.647 ----- 0.434 0.626 ----- -0.658 RESID 35 (R): 1.089 -0.099 1.228 1.585 -0.797 0.224 RESID 36 (I): 2.013 -0.310 0.800 2.215 -0.044 0.388 RESID 37 (G): -1.043 ----- 0.579 0.624 ----- 0.419 RESID 38 (S): -4.468 0.003 -1.294 -1.512 0.249 -0.662 RESID 39 (A): -3.364 -0.259 2.053 -1.497 -0.192 -0.289 RESID 40 (F): -3.415 -0.960 2.647 2.494 -2.604 -0.199 RESID 41 (K): 2.801 -0.291 -0.155 0.088 1.823 -0.079 RESID 42 (V): 2.864 -0.287 -0.969 0.871 0.246 0.073 RESID 43 (H): 2.735 -0.251 0.669 1.473 0.020 0.928 RESID 45 (K): ----- -0.128 0.959 1.630 -0.396 ----- RESID 46 (S): -3.423 -0.449 -1.025 2.547 1.157 -0.496 RESID 47 (G): 1.354 ----- -0.620 0.186 ----- 0.100 RESID 48 (A): -3.326 -0.360 -0.813 0.922 -1.542 -0.715 RESID 49 (E): -1.877 0.258 0.553 -0.654 2.039 0.073 RESID 50 (V): -2.551 0.680 1.380 0.704 3.759 1.230 RESID 51 (V): 0.080 0.065 -0.394 1.560 2.006 0.329 RESID 52 (T): -4.391 0.349 -0.658 -1.489 1.791 0.542 RESID 53 (G): -5.299 ----- -1.309 1.432 ----- -0.242 RESID 54 (R): -0.242 0.136 -0.408 -0.041 2.272 -0.128 RESID 55 (L): -2.920 -0.152 -2.108 -0.412 2.861 0.772 RESID 56 (A): 3.988 -0.026 0.080 -0.061 -0.214 0.136 RESID 57 (G): -0.392 ----- -0.557 0.658 ----- 0.306 RESID 58 (T): -1.046 0.112 -1.075 0.055 1.817 0.205 RESID 59 (S): -1.029 -0.039 -0.465 -0.247 0.494 0.083 RESID 60 (V): -1.295 0.277 1.241 -0.352 1.292 -0.179 RESID 61 (V): 4.401 -0.049 -0.978 0.867 0.215 -0.387 RESID 62 (L): -0.775 0.187 0.765 0.022 -0.252 0.645 RESID 63 (A): -3.359 0.848 -0.290 0.061 4.293 0.375 RESID 64 (K): -6.302 -0.062 -0.187 -0.190 1.540 -0.502 RESID 65 (P): ----- -0.111 -2.063 0.453 -0.398 ----- RESID 66 (R): 2.358 0.052 0.267 -1.364 0.310 0.693 RESID 67 (C): -0.198 0.158 -1.046 -2.765 -0.012 -0.146 RESID 68 (Y): -3.193 -0.286 -0.139 2.009 -1.726 -0.400 RESID 69 (M): 1.434 -0.215 -1.164 -0.035 0.236 -0.553 RESID 70 (N): ----- -0.351 -0.680 -0.113 -1.096 ----- RESID 71 (E): 0.506 0.220 -0.990 -0.908 1.822 0.206 RESID 72 (S): -1.630 0.466 0.949 2.111 0.956 0.186 RESID 73 (G): 2.149 ----- -1.981 1.763 ----- 0.905 RESID 74 (R): 0.093 -0.249 -0.856 0.806 -0.145 0.436 RESID 75 (Q): -4.498 0.240 -2.261 0.118 0.246 -0.207 RESID 76 (V): ----- -0.326 -1.419 0.755 1.636 ----- RESID 77 (G): -3.737 ----- 2.177 -0.041 ----- 0.484 RESID 78 (P): ----- 0.379 1.264 0.562 0.878 ----- RESID 79 (L): -0.013 -0.149 -1.011 0.173 1.249 -0.170 RESID 80 (A): 1.164 -0.191 0.379 0.489 -0.611 0.156 RESID 81 (K): -1.830 0.063 1.738 0.120 0.094 0.561 RESID 82 (F): 5.007 -0.262 0.153 1.196 -0.174 0.767 RESID 83 (Y): -0.687 -0.102 -2.564 0.855 -0.088 0.036 RESID 84 (S): -1.274 -0.272 -0.197 -0.834 -0.696 -0.219 RESID 85 (V): 0.724 -0.659 0.654 0.799 1.065 0.947 RESID 89 (Q): ----- -0.095 4.217 1.210 -0.294 ----- RESID 90 (I): -2.318 -0.228 -0.528 -0.144 -0.610 0.279 RESID 91 (V): 2.296 -0.224 0.291 0.335 -0.327 0.630 RESID 92 (V): 3.555 -0.937 -1.519 1.355 -1.379 0.752 RESID 93 (I): 1.854 0.811 0.048 0.146 2.081 0.579 RESID 94 (H): -1.323 0.554 -2.296 -1.006 -1.583 0.180 RESID 95 (D): -5.181 0.401 2.586 -0.027 0.094 1.527 RESID 96 (E): 2.647 0.612 -1.250 0.063 2.837 0.381 RESID 97 (L): 5.448 -0.480 0.105 1.023 1.843 0.015 RESID 98 (D): -5.723 0.099 -0.782 -0.857 -0.794 0.132 RESID 99 (I): -2.618 -0.292 -0.578 -1.106 1.137 -0.463 RESID 100 (D): -2.795 -0.210 -0.472 2.376 -0.451 -0.156 RESID 101 (F): 5.966 -0.944 -0.246 1.675 0.657 0.605 RESID 102 (G): 4.543 ----- -0.671 -0.005 ----- -0.132 RESID 103 (R): -2.660 -0.353 1.037 0.353 -1.089 0.219 RESID 104 (I): 2.148 -0.062 1.320 0.373 0.235 0.284 RESID 105 (R): 1.129 0.211 0.347 -3.654 0.133 0.067 RESID 106 (L): 0.880 0.445 2.426 -0.842 1.618 2.793 RESID 107 (K): ----- -0.525 0.312 0.927 4.160 ----- RESID 108 (L): 3.731 -0.108 0.073 -0.479 1.004 -0.142 RESID 109 (G): 0.969 ----- -0.733 -0.447 ----- -0.368 RESID 110 (G): -4.674 ----- 0.584 -1.272 ----- -0.631 RESID 111 (G): 5.950 ----- -0.335 -1.619 ----- 0.209 RESID 112 (E): ----- -0.327 2.194 1.774 -2.392 ----- RESID 113 (G): 1.432 ----- 0.801 1.759 ----- -0.173 RESID 114 (G): -1.001 ----- -1.055 0.426 ----- -0.022 RESID 115 (H): 3.958 0.635 0.258 -1.075 3.610 -0.080 RESID 116 (N): ----- -0.085 1.286 0.880 -1.710 ----- RESID 117 (G): 6.469 ----- -1.139 0.302 ----- 1.359 RESID 118 (L): 3.653 -0.354 0.371 1.659 0.683 0.981 RESID 119 (R): -1.941 -0.024 -0.054 1.762 0.931 0.558 RESID 120 (S): -2.869 0.102 2.166 -1.035 0.362 -1.036 RESID 121 (V): -0.322 -0.474 -1.289 2.453 0.558 0.721 RESID 122 (A): -2.325 0.589 1.662 0.066 0.426 1.093 RESID 123 (S): -1.205 -0.102 0.193 -0.426 -0.329 0.252 RESID 124 (A): -0.649 -0.054 1.335 0.162 0.926 -0.384 RESID 125 (L): -3.204 -0.135 -0.251 0.028 0.042 0.419 RESID 126 (G): -0.131 ----- -0.863 0.522 ----- -0.262 RESID 127 (T): -0.411 -0.071 -3.431 -0.587 -2.696 -0.206 RESID 128 (K): 1.741 0.139 3.256 0.088 0.784 -0.380 RESID 129 (N): 9.221 0.032 -2.243 0.882 0.206 1.355 RESID 131 (H): ----- 0.834 1.188 3.553 3.673 ----- RESID 132 (R): -0.489 1.563 0.492 -0.051 1.890 1.582 RESID 133 (V): -1.435 -0.175 -2.433 0.881 -0.397 0.033 RESID 134 (R): -4.859 -0.867 0.059 -1.298 1.711 0.192 RESID 135 (I): -2.875 0.072 0.595 -0.033 -0.517 0.387 RESID 136 (G): -0.955 ----- 0.122 3.073 ----- 0.442 RESID 137 (V): -8.714 0.684 1.322 0.180 1.933 0.567 RESID 138 (G): 2.475 ----- -2.156 0.896 ----- 1.026 RESID 139 (R): -8.576 -0.831 0.637 -0.043 -1.003 -0.779 RESID 141 (P): ----- 0.232 -1.625 0.570 0.454 ----- RESID 142 (G): -3.592 ----- 0.493 -0.353 ----- -0.362 RESID 143 (R): ----- -0.117 -0.453 -1.913 -1.974 ----- RESID 144 (K): 3.088 -0.528 0.519 1.522 -2.846 -0.986 RESID 145 (D): 4.282 0.116 -0.458 -1.064 1.613 0.024 RESID 146 (P): ----- 0.431 -0.336 0.443 0.984 ----- RESID 147 (A): -1.614 0.010 0.064 0.093 0.162 0.268 RESID 148 (A): -1.265 0.057 1.003 0.461 -0.320 -0.598 RESID 149 (F): 0.488 -0.419 0.476 0.769 1.446 0.436 RESID 150 (V): -10.605 -0.096 -1.385 -0.064 -0.867 -0.369 RESID 151 (L): 1.148 -0.004 -1.280 -1.147 -1.103 -0.656 RESID 152 (E): 0.696 -0.204 1.149 -0.639 0.945 -0.840 RESID 153 (N): -6.991 -0.418 1.813 -0.151 -1.399 -0.351 RESID 154 (F): -6.504 -0.443 4.190 2.440 -0.719 -1.036 RESID 155 (T): -4.777 0.253 0.310 1.007 -0.864 1.425 RESID 156 (A): -6.806 0.324 1.082 1.118 -0.491 0.119 RESID 157 (A): -1.448 0.213 2.447 0.242 0.533 0.094 RESID 158 (E): 1.775 0.559 1.006 0.348 1.506 0.028 RESID 159 (R): -1.440 -0.440 -0.946 1.496 0.620 1.140 RESID 160 (A): -4.697 0.073 0.079 -0.426 0.527 -0.207 RESID 161 (E): -0.751 -0.099 -0.032 1.262 2.419 -0.010 RESID 162 (V): -1.836 0.343 -2.018 -0.219 0.921 0.053 RESID 163 (P): ----- -0.060 0.606 0.362 -0.265 ----- RESID 164 (T): -3.143 0.264 -0.974 -0.907 0.297 -0.495 RESID 165 (I): 1.635 -0.215 -0.143 0.316 0.986 -0.359 RESID 166 (V): -2.224 0.007 -0.106 -0.839 0.155 0.323 RESID 167 (E): 1.235 -0.151 -0.175 0.654 0.188 -0.181 RESID 168 (Q): -1.117 0.854 0.820 1.145 0.719 0.210 RESID 169 (A): 1.477 0.078 0.820 0.466 1.120 0.871 RESID 170 (A): 3.740 0.049 -0.054 0.642 -1.101 0.081 RESID 171 (D): 2.186 -0.163 1.264 0.927 -1.204 0.741 RESID 172 (A): 0.920 -0.201 -1.446 -0.055 1.265 1.816 RESID 173 (T): -0.475 0.550 -0.939 0.643 -0.243 -0.502 RESID 174 (E): -1.328 -0.379 -0.408 1.946 0.845 -0.206 RESID 175 (L): -1.082 -0.288 -0.193 1.694 0.474 0.716 RESID 176 (L): 0.004 -0.529 -1.276 -0.280 -0.334 0.105 RESID 177 (I): 2.998 -0.017 -0.806 1.551 1.145 0.144 RESID 178 (A): -4.973 0.907 1.384 0.155 1.503 0.533 RESID 179 (Q): -3.777 0.052 1.483 -0.406 -0.952 0.492 RESID 180 (G): 2.887 ----- -0.464 -1.411 ----- 0.207 RESID 181 (L): ----- -0.715 -0.695 2.732 0.547 ----- RESID 182 (E): -3.660 -0.013 0.209 1.175 -0.362 0.272 RESID 183 (P): ----- -0.072 2.069 -0.107 0.136 ----- RESID 184 (A): -3.206 -0.265 -0.010 0.742 -0.337 -0.260 RESID 185 (Q): 0.937 -0.993 -0.636 0.445 0.783 0.367 RESID 186 (N): -3.599 0.009 -0.482 0.401 -0.294 -0.281 RESID 187 (T): -3.077 -0.186 -1.208 -0.538 1.054 -0.537 RESID 188 (V): 0.440 0.659 1.855 -2.330 0.281 0.426 RESID 189 (H): 2.486 0.018 0.075 0.949 -1.887 1.397 RESID 190 (A): -2.573 0.279 0.379 -0.871 0.292 -0.925 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 163 Average Difference: 0.649 +/- 3.260 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 205 Average Difference: 0.045 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 182 Average Difference: -0.019 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 182 Average Difference: -0.310 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.394 ppm Count: 159 Average Difference: -0.438 +/- 1.327 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 163 Average Difference: -0.145 +/- 0.675 ppm