For BMRB entry 25923: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 117.433 3.865 RESID 32 (Q): HA 4.377 4.377 4.061 0.316 RESID 32 (Q): C 172.890 172.890 174.789 -1.899 RESID 32 (Q): CA 55.993 55.993 56.584 -0.591 RESID 32 (Q): CB 29.849 29.849 27.945 1.905 RESID 32 (Q): H 8.505 8.505 8.422 0.083 RESID 33 (I): N 122.786 122.786 117.546 5.240 RESID 33 (I): HA 4.788 4.788 4.571 0.217 RESID 33 (I): C 173.194 173.194 175.685 -2.491 RESID 33 (I): CA 60.032 60.032 58.981 1.051 RESID 33 (I): CB 38.885 38.885 38.408 0.477 RESID 33 (I): H 8.161 8.161 7.863 0.298 RESID 34 (L): N 112.004 112.004 128.499 -16.495 RESID 34 (L): HA 4.680 4.680 4.887 -0.207 RESID 34 (L): C 173.224 173.224 175.030 -1.806 RESID 34 (L): CA 53.839 53.839 53.591 0.248 RESID 34 (L): CB 44.080 44.080 46.878 -2.798 RESID 34 (L): H 9.039 9.039 8.885 0.154 RESID 35 (T): N 117.414 117.414 120.957 -3.543 RESID 35 (T): HA 5.004 5.004 4.659 0.345 RESID 35 (T): C 180.434 180.434 173.539 6.895 RESID 35 (T): CA 62.229 62.229 62.335 -0.106 RESID 35 (T): CB 70.479 70.479 69.236 1.243 RESID 35 (T): H 8.286 8.286 8.378 -0.092 RESID 36 (H): N 125.760 125.760 125.120 0.640 RESID 36 (H): HA 5.006 5.006 5.002 0.004 RESID 36 (H): C 171.018 171.018 173.298 -2.280 RESID 36 (H): CA 54.205 54.205 55.459 -1.254 RESID 36 (H): CB 34.594 34.594 34.361 0.233 RESID 36 (H): H 9.181 9.181 9.198 -0.017 RESID 37 (V): N 121.504 121.504 122.524 -1.020 RESID 37 (V): HA 5.039 5.039 4.142 0.897 RESID 37 (V): C 173.336 173.336 175.606 -2.270 RESID 37 (V): CA 61.320 61.320 62.150 -0.830 RESID 37 (V): CB 33.434 33.434 32.221 1.213 RESID 37 (V): H 8.694 8.694 8.579 0.115 RESID 38 (I): N 111.643 111.643 122.511 -10.868 RESID 38 (I): HA 4.558 4.558 4.707 -0.149 RESID 38 (I): C 171.603 171.603 174.590 -2.987 RESID 38 (I): CA 58.193 58.193 58.849 -0.656 RESID 38 (I): CB 34.552 34.552 41.527 -6.975 RESID 38 (I): H 9.079 9.079 8.118 0.961 RESID 39 (E): N 125.036 125.036 126.310 -1.274 RESID 39 (E): C 172.668 172.668 177.082 -4.414 RESID 39 (E): CA 57.321 57.321 58.082 -0.761 RESID 39 (E): CB 27.648 27.648 30.182 -2.534 RESID 39 (E): H 9.249 9.249 8.942 0.307 RESID 40 (G): N 119.870 119.870 112.352 7.518 RESID 40 (G): C 171.221 171.221 173.635 -2.414 RESID 40 (G): CA 45.098 45.098 45.099 -0.001 RESID 40 (G): H 7.758 7.758 8.858 -1.100 RESID 41 (F): N 120.695 120.695 117.964 2.731 RESID 41 (F): HA 4.637 4.637 4.648 -0.011 RESID 41 (F): C 171.407 171.407 173.579 -2.172 RESID 41 (F): CA 57.729 57.729 57.343 0.386 RESID 41 (F): CB 39.975 39.975 41.954 -1.979 RESID 41 (F): H 8.261 8.261 7.903 0.358 RESID 42 (V): N 123.787 123.787 122.365 1.422 RESID 42 (V): HA 4.573 4.573 4.281 0.292 RESID 42 (V): C 172.696 172.696 175.040 -2.344 RESID 42 (V): CA 62.089 62.089 61.960 0.129 RESID 42 (V): CB 31.790 31.790 32.417 -0.627 RESID 42 (V): H 8.413 8.413 7.746 0.667 RESID 43 (I): N 125.407 125.407 123.919 1.488 RESID 43 (I): HA 4.694 4.694 4.710 -0.016 RESID 43 (I): C 172.628 172.628 174.221 -1.593 RESID 43 (I): CA 59.100 59.100 59.546 -0.446 RESID 43 (I): CB 41.084 41.084 40.665 0.419 RESID 43 (I): H 9.105 9.105 8.730 0.375 RESID 44 (Q): C 171.672 171.672 174.617 -2.945 RESID 44 (Q): CA 54.045 54.045 54.484 -0.439 RESID 45 (E): N 122.954 122.954 123.152 -0.198 RESID 45 (E): HA 4.720 4.720 5.239 -0.519 RESID 45 (E): C 172.051 172.051 175.394 -3.343 RESID 45 (E): CA 54.192 54.192 54.070 0.122 RESID 45 (E): CB 33.970 33.970 33.907 0.063 RESID 45 (E): H 9.416 9.416 8.875 0.541 RESID 46 (G): N 112.293 112.293 111.582 0.711 RESID 46 (G): C 179.548 179.548 172.434 7.114 RESID 46 (G): CA 44.639 44.639 45.772 -1.133 RESID 46 (G): H 9.171 9.171 8.854 0.317 RESID 47 (A): N 121.103 121.103 125.164 -4.061 RESID 47 (A): HA 4.686 4.686 4.508 0.178 RESID 47 (A): C 173.899 173.899 176.494 -2.595 RESID 47 (A): CA 52.453 52.453 51.495 0.958 RESID 47 (A): CB 20.089 20.089 17.871 2.218 RESID 47 (A): H 8.674 8.674 8.009 0.665 RESID 48 (E): N 116.354 116.354 125.377 -9.023 RESID 48 (E): HA 4.325 4.325 4.212 0.113 RESID 48 (E): C 179.222 179.222 174.131 5.091 RESID 48 (E): CA 52.544 52.544 54.016 -1.472 RESID 48 (E): CB 30.588 30.588 30.134 0.454 RESID 48 (E): H 7.334 7.334 7.663 -0.329 RESID 51 (P): C 173.468 173.468 177.261 -3.793 RESID 51 (P): CA 63.282 63.282 65.181 -1.899 RESID 51 (P): CB 32.479 32.479 31.776 0.703 RESID 52 (V): N 120.185 120.185 113.947 6.238 RESID 52 (V): HA 4.198 4.198 3.811 0.387 RESID 52 (V): C 174.185 174.185 177.331 -3.146 RESID 52 (V): CA 62.465 62.465 64.513 -2.048 RESID 52 (V): CB 32.332 32.332 31.770 0.562 RESID 52 (V): H 8.382 8.382 7.808 0.574 RESID 53 (G): N 111.987 111.987 104.875 7.112 RESID 53 (G): C 171.018 171.018 174.841 -3.823 RESID 53 (G): CA 45.096 45.096 44.848 0.248 RESID 53 (G): H 8.482 8.482 7.869 0.613 RESID 54 (R): N 120.598 120.598 120.049 0.549 RESID 54 (R): HA 4.374 4.374 4.341 0.033 RESID 54 (R): C 173.702 173.702 175.538 -1.836 RESID 54 (R): CA 56.237 56.237 55.903 0.334 RESID 54 (R): CB 31.165 31.165 30.949 0.216 RESID 54 (R): H 8.354 8.354 7.569 0.785 RESID 55 (S): N 116.951 116.951 115.563 1.388 RESID 55 (S): HA 4.487 4.487 4.362 0.125 RESID 55 (S): C 172.151 172.151 176.136 -3.985 RESID 55 (S): CA 58.603 58.603 58.155 0.448 RESID 55 (S): CB 64.023 64.023 63.808 0.215 RESID 55 (S): H 8.433 8.433 8.355 0.078 RESID 56 (S): N 118.366 118.366 124.255 -5.889 RESID 56 (S): HA 4.426 4.426 4.283 0.143 RESID 56 (S): C 171.790 171.790 175.825 -4.035 RESID 56 (S): CA 58.843 58.843 60.359 -1.516 RESID 56 (S): CB 63.886 63.886 62.994 0.892 RESID 56 (S): H 8.479 8.479 8.793 -0.314 RESID 57 (L): N 123.132 123.132 122.460 0.672 RESID 57 (L): HA 4.332 4.332 4.162 0.170 RESID 57 (L): C 174.360 174.360 178.350 -3.990 RESID 57 (L): CA 55.644 55.644 56.709 -1.065 RESID 57 (L): CB 42.248 42.248 41.679 0.569 RESID 57 (L): H 8.188 8.188 7.587 0.601 RESID 58 (L): N 121.694 121.694 117.779 3.915 RESID 58 (L): HA 4.269 4.269 4.191 0.078 RESID 58 (L): C 174.447 174.447 177.827 -3.380 RESID 58 (L): CA 55.206 55.206 55.690 -0.484 RESID 58 (L): CB 42.166 42.166 41.480 0.687 RESID 58 (L): H 8.048 8.048 7.435 0.613 RESID 59 (V): N 119.344 119.344 117.193 2.151 RESID 59 (V): HA 4.104 4.104 3.863 0.241 RESID 59 (V): C 173.731 173.731 177.025 -3.294 RESID 59 (V): CA 62.265 62.265 63.608 -1.343 RESID 59 (V): CB 32.578 32.578 32.018 0.560 RESID 59 (V): H 7.869 7.869 7.319 0.550 RESID 60 (G): N 111.310 111.310 107.467 3.843 RESID 60 (G): C 171.100 171.100 173.419 -2.319 RESID 60 (G): CA 45.423 45.423 44.198 1.225 RESID 60 (G): H 8.366 8.366 7.408 0.958 RESID 61 (N): N 118.457 118.457 119.135 -0.678 RESID 61 (N): HA 4.731 4.731 4.600 0.131 RESID 61 (N): C 172.567 172.567 175.193 -2.626 RESID 61 (N): CA 53.239 53.239 53.108 0.131 RESID 61 (N): CB 38.941 38.941 37.032 1.909 RESID 61 (N): H 8.271 8.271 8.443 -0.172 RESID 62 (L): N 122.057 122.057 124.633 -2.576 RESID 62 (L): HA 4.338 4.338 4.360 -0.022 RESID 62 (L): C 174.594 174.594 177.109 -2.515 RESID 62 (L): CA 54.709 54.709 54.539 0.170 RESID 62 (L): CB 42.355 42.355 42.811 -0.456 RESID 62 (L): H 8.214 8.214 7.762 0.452 RESID 63 (K): N 120.704 120.704 122.265 -1.561 RESID 63 (K): HA 4.320 4.320 4.161 0.159 RESID 63 (K): C 174.311 174.311 176.604 -2.293 RESID 63 (K): CA 56.465 56.465 56.866 -0.401 RESID 63 (K): CB 32.880 32.880 32.814 0.066 RESID 63 (K): H 8.235 8.235 8.345 -0.110 RESID 122 (K): N 121.246 121.246 123.609 -2.363 RESID 122 (K): HA 4.329 4.329 4.179 0.150 RESID 122 (K): C 173.482 173.482 177.411 -3.929 RESID 122 (K): CA 56.356 56.356 57.716 -1.360 RESID 122 (K): CB 32.790 32.790 32.493 0.297 RESID 122 (K): H 8.210 8.210 8.701 -0.491 RESID 123 (R): N 121.492 121.492 118.221 3.271 RESID 123 (R): HA 4.328 4.328 4.203 0.125 RESID 123 (R): C 173.274 173.274 176.748 -3.474 RESID 123 (R): CA 56.241 56.241 57.208 -0.967 RESID 123 (R): CB 30.727 30.727 30.817 -0.090 RESID 123 (R): H 8.268 8.268 8.477 -0.209 RESID 124 (I): N 121.510 121.510 121.676 -0.166 RESID 124 (I): HA 4.177 4.177 4.036 0.141 RESID 124 (I): C 173.010 173.010 175.836 -2.826 RESID 124 (I): CA 60.899 60.899 62.132 -1.233 RESID 124 (I): CB 38.785 38.785 37.765 1.020 RESID 124 (I): H 8.091 8.091 7.574 0.517 RESID 125 (I): N 124.636 124.636 122.711 1.925 RESID 125 (I): HA 4.351 4.351 4.464 -0.113 RESID 125 (I): C 173.127 173.127 176.072 -2.945 RESID 125 (I): CA 60.493 60.493 60.596 -0.103 RESID 125 (I): CB 38.996 38.996 38.242 0.754 RESID 125 (I): H 8.164 8.164 8.295 -0.131 RESID 126 (T): N 117.235 117.235 114.526 2.709 RESID 126 (T): HA 4.549 4.549 4.280 0.269 RESID 126 (T): C 172.203 172.203 174.750 -2.547 RESID 126 (T): CA 61.451 61.451 61.259 0.192 RESID 126 (T): CB 70.441 70.441 69.694 0.747 RESID 126 (T): H 8.284 8.284 7.735 0.549 RESID 127 (D): N 120.162 120.162 119.032 1.130 RESID 127 (D): C 173.340 173.340 175.615 -2.275 RESID 127 (D): CA 55.894 55.894 53.752 2.142 RESID 127 (D): CB 41.182 41.182 40.779 0.403 RESID 127 (D): H 8.372 8.372 8.398 -0.026 RESID 128 (D): N 117.409 117.409 118.976 -1.567 RESID 128 (D): HA 4.655 4.655 4.562 0.093 RESID 128 (D): C 173.399 173.399 175.641 -2.242 RESID 128 (D): CA 54.063 54.063 54.194 -0.131 RESID 128 (D): CB 41.032 41.032 39.955 1.077 RESID 128 (D): H 8.304 8.304 8.127 0.177 RESID 129 (E): N 120.471 120.471 119.827 0.644 RESID 129 (E): HA 4.275 4.275 4.497 -0.222 RESID 129 (E): C 172.748 172.748 174.945 -2.197 RESID 129 (E): CA 57.283 57.283 55.128 2.155 RESID 129 (E): CB 30.685 30.685 32.142 -1.457 RESID 129 (E): H 7.921 7.921 7.813 0.108 RESID 130 (I): N 123.434 123.434 123.341 0.093 RESID 130 (I): HA 4.483 4.483 4.831 -0.348 RESID 130 (I): C 172.738 172.738 175.073 -2.335 RESID 130 (I): CA 59.035 59.035 59.392 -0.358 RESID 130 (I): CB 38.860 38.860 38.601 0.259 RESID 130 (I): H 8.258 8.258 8.602 -0.344 RESID 131 (I): N 126.817 126.817 128.028 -1.211 RESID 131 (I): HA 4.505 4.505 4.486 0.019 RESID 131 (I): C 171.018 171.018 173.816 -2.798 RESID 131 (I): CA 59.216 59.216 59.951 -0.735 RESID 131 (I): CB 40.351 40.351 42.259 -1.908 RESID 131 (I): H 9.205 9.205 9.241 -0.036 RESID 132 (S): N 120.399 120.399 123.493 -3.094 RESID 132 (S): HA 5.168 5.168 5.288 -0.120 RESID 132 (S): C 180.340 180.340 173.786 6.554 RESID 132 (S): CA 55.977 55.977 56.592 -0.615 RESID 132 (S): CB 64.537 64.537 64.150 0.387 RESID 132 (S): H 7.556 7.556 8.668 -1.112 RESID 133 (L): N 126.365 126.365 120.583 5.782 RESID 133 (L): HA 5.478 5.478 5.362 0.116 RESID 133 (L): C 174.150 174.150 174.536 -0.386 RESID 133 (L): CA 54.284 54.284 54.142 0.142 RESID 133 (L): CB 47.364 47.364 46.023 1.341 RESID 133 (L): H 9.606 9.606 8.975 0.631 RESID 134 (S): N 119.299 119.299 113.625 5.674 RESID 134 (S): HA 5.402 5.402 5.314 0.088 RESID 134 (S): C 179.263 179.263 173.017 6.246 RESID 134 (S): CA 56.521 56.521 55.742 0.779 RESID 134 (S): CB 67.798 67.798 66.351 1.447 RESID 134 (S): H 9.215 9.215 8.658 0.557 RESID 135 (I): N 118.153 118.153 121.793 -3.640 RESID 135 (I): HA 5.059 5.059 5.119 -0.060 RESID 135 (I): C 171.321 171.321 173.567 -2.246 RESID 135 (I): CA 58.382 58.382 60.278 -1.896 RESID 135 (I): CB 41.079 41.079 41.276 -0.197 RESID 135 (I): H 8.849 8.849 8.569 0.280 RESID 136 (E): N 126.001 126.001 127.626 -1.625 RESID 136 (E): HA 4.736 4.736 4.890 -0.154 RESID 136 (E): C 171.027 171.027 174.098 -3.071 RESID 136 (E): CA 54.117 54.117 53.562 0.555 RESID 136 (E): CB 34.044 34.044 33.790 0.254 RESID 136 (E): H 8.108 8.108 8.648 -0.540 RESID 137 (F): N 125.556 125.556 122.041 3.515 RESID 137 (F): HA 3.933 3.933 3.995 -0.062 RESID 137 (F): C 172.214 172.214 175.170 -2.956 RESID 137 (F): CA 56.963 56.963 58.412 -1.449 RESID 137 (F): CB 39.855 39.855 39.219 0.636 RESID 137 (F): H 8.800 8.800 8.745 0.055 RESID 138 (F): N 112.517 112.517 128.226 -15.709 RESID 138 (F): HA 4.262 4.262 4.042 0.220 RESID 138 (F): C 179.401 179.401 175.399 4.002 RESID 138 (F): CA 57.176 57.176 58.943 -1.767 RESID 138 (F): CB 40.511 40.511 39.978 0.533 RESID 138 (F): H 8.375 8.375 8.252 0.123 RESID 139 (D): N 123.775 123.775 124.826 -1.051 RESID 139 (D): HA 4.174 4.174 4.421 -0.247 RESID 139 (D): C 172.982 172.982 176.373 -3.391 RESID 139 (D): CA 52.794 52.794 52.734 0.060 RESID 139 (D): CB 41.805 41.805 38.695 3.110 RESID 139 (D): H 7.474 7.474 7.653 -0.179 RESID 140 (Q): N 122.811 122.811 121.801 1.010 RESID 140 (Q): HA 3.906 3.906 4.198 -0.292 RESID 140 (Q): C 173.219 173.219 177.364 -4.145 RESID 140 (Q): CA 57.008 57.008 58.802 -1.794 RESID 140 (Q): CB 29.069 29.069 28.924 0.145 RESID 140 (Q): H 8.166 8.166 8.054 0.112 RESID 141 (N): N 117.783 117.783 117.672 0.111 RESID 141 (N): HA 4.675 4.675 4.748 -0.073 RESID 141 (N): C 172.731 172.731 176.103 -3.372 RESID 141 (N): CA 53.989 53.989 54.339 -0.350 RESID 141 (N): CB 38.742 38.742 38.413 0.329 RESID 141 (N): H 8.400 8.400 8.447 -0.047 RESID 142 (R): N 119.984 119.984 118.628 1.356 RESID 142 (R): HA 4.209 4.209 4.470 -0.261 RESID 142 (R): C 173.887 173.887 176.234 -2.347 RESID 142 (R): CA 56.765 56.765 54.661 2.104 RESID 142 (R): CB 30.337 30.337 30.418 -0.081 RESID 142 (R): H 7.752 7.752 7.405 0.347 RESID 143 (L): N 121.665 121.665 118.077 3.588 RESID 143 (L): HA 4.236 4.236 4.020 0.216 RESID 143 (L): C 174.544 174.544 175.805 -1.261 RESID 143 (L): CA 55.734 55.734 55.679 0.055 RESID 143 (L): CB 42.130 42.130 39.357 2.773 RESID 143 (L): H 8.044 8.044 7.744 0.300 RESID 144 (D): N 119.957 119.957 113.606 6.351 RESID 144 (D): HA 4.546 4.546 4.232 0.314 RESID 144 (D): C 173.546 173.546 175.497 -1.951 RESID 144 (D): CA 54.542 54.542 55.871 -1.329 RESID 144 (D): CB 41.024 41.024 39.780 1.244 RESID 144 (D): H 8.183 8.183 8.589 -0.406 RESID 145 (R): N 120.612 120.612 118.779 1.833 RESID 145 (R): HA 4.298 4.298 4.513 -0.215 RESID 145 (R): C 173.562 173.562 175.413 -1.851 RESID 145 (R): CA 56.344 56.344 54.930 1.414 RESID 145 (R): CB 30.505 30.505 32.287 -1.782 RESID 145 (R): H 8.000 8.000 7.797 0.203 RESID 146 (K): N 121.531 121.531 123.017 -1.486 RESID 146 (K): HA 4.314 4.314 4.418 -0.104 RESID 146 (K): C 173.980 173.980 177.091 -3.111 RESID 146 (K): CA 56.645 56.645 55.296 1.349 RESID 146 (K): CB 32.685 32.685 33.469 -0.784 RESID 146 (K): H 8.265 8.265 8.615 -0.350 RESID 147 (V): N 119.729 119.729 127.873 -8.144 RESID 147 (V): HA 4.107 4.107 3.630 0.477 RESID 147 (V): C 173.039 173.039 177.272 -4.233 RESID 147 (V): CA 62.398 62.398 66.526 -4.128 RESID 147 (V): CB 32.767 32.767 31.822 0.945 RESID 147 (V): H 7.992 7.992 8.882 -0.890 RESID 148 (N): N 121.997 121.997 117.761 4.236 RESID 148 (N): HA 4.718 4.718 4.634 0.084 RESID 148 (N): C 172.554 172.554 176.976 -4.422 RESID 148 (N): CA 53.229 53.229 55.377 -2.148 RESID 148 (N): CB 39.067 39.067 38.052 1.015 RESID 148 (N): H 8.424 8.424 8.397 0.027 RESID 149 (K): N 122.015 122.015 118.218 3.797 RESID 149 (K): HA 4.347 4.347 4.091 0.256 RESID 149 (K): C 173.647 173.647 178.741 -5.094 RESID 149 (K): CA 56.874 56.874 58.931 -2.057 RESID 149 (K): CB 32.805 32.805 32.448 0.357 RESID 149 (K): H 8.325 8.325 7.805 0.520 RESID 150 (D): N 120.233 120.233 118.761 1.472 RESID 150 (D): HA 4.577 4.577 4.567 0.010 RESID 150 (D): C 173.697 173.697 177.546 -3.849 RESID 150 (D): CA 54.829 54.829 56.189 -1.360 RESID 150 (D): CB 41.141 41.141 41.460 -0.319 RESID 150 (D): H 8.304 8.304 7.984 0.320 RESID 151 (K): N 120.659 120.659 119.456 1.203 RESID 151 (K): HA 4.252 4.252 4.596 -0.344 RESID 151 (K): C 174.079 174.079 175.000 -0.921 RESID 151 (K): CA 56.884 56.884 54.990 1.894 RESID 151 (K): CB 32.810 32.810 33.048 -0.238 RESID 151 (K): H 8.112 8.112 8.061 0.051 RESID 152 (E): N 120.662 120.662 124.266 -3.604 RESID 152 (E): HA 4.274 4.274 4.391 -0.117 RESID 152 (E): C 173.964 173.964 176.567 -2.603 RESID 152 (E): CA 56.925 56.925 57.019 -0.094 RESID 152 (E): CB 29.986 29.986 29.932 0.054 RESID 152 (E): H 8.307 8.307 8.437 -0.130 RESID 153 (K): N 121.449 121.449 127.085 -5.636 RESID 153 (K): HA 4.318 4.318 4.478 -0.160 RESID 153 (K): C 174.037 174.037 177.050 -3.013 RESID 153 (K): CA 56.577 56.577 55.706 0.871 RESID 153 (K): CB 32.881 32.881 33.495 -0.614 RESID 153 (K): H 8.218 8.218 8.003 0.215 RESID 154 (S): N 116.641 116.641 118.534 -1.893 RESID 154 (S): HA 4.441 4.441 4.357 0.084 RESID 154 (S): C 171.925 171.925 175.392 -3.467 RESID 154 (S): CA 58.614 58.614 60.251 -1.637 RESID 154 (S): CB 64.023 64.023 63.051 0.972 RESID 154 (S): H 8.281 8.281 8.701 -0.420 RESID 155 (K): N 122.684 122.684 119.990 2.694 RESID 155 (K): HA 4.316 4.316 4.284 0.032 RESID 155 (K): C 173.751 173.751 175.485 -1.734 RESID 155 (K): CA 56.743 56.743 56.045 0.698 RESID 155 (K): CB 32.893 32.893 32.754 0.139 RESID 155 (K): H 8.301 8.301 7.770 0.531 RESID 156 (E): N 121.031 121.031 115.642 5.389 RESID 156 (E): HA 4.287 4.287 4.052 0.235 RESID 156 (E): C 173.666 173.666 175.711 -2.045 RESID 156 (E): CA 56.772 56.772 57.262 -0.490 RESID 156 (E): CB 30.159 30.159 27.646 2.513 RESID 156 (E): H 8.336 8.336 8.247 0.089 RESID 157 (E): N 122.034 122.034 119.060 2.974 RESID 157 (E): HA 4.340 4.340 4.466 -0.126 RESID 157 (E): C 173.624 173.624 175.045 -1.421 RESID 157 (E): CA 56.491 56.491 55.973 0.518 RESID 157 (E): CB 30.342 30.342 29.314 1.028 RESID 157 (E): H 8.322 8.322 8.431 -0.109 RESID 158 (V): N 120.884 120.884 121.162 -0.278 RESID 158 (V): HA 4.161 4.161 4.273 -0.112 RESID 158 (V): C 172.971 172.971 175.192 -2.221 RESID 158 (V): CA 62.453 62.453 61.871 0.582 RESID 158 (V): CB 32.772 32.772 31.812 0.960 RESID 158 (V): H 8.145 8.145 7.446 0.699 RESID 159 (N): N 122.369 122.369 124.662 -2.293 RESID 159 (N): HA 4.837 4.837 4.885 -0.048 RESID 159 (N): C 171.947 171.947 174.134 -2.187 RESID 159 (N): CA 53.154 53.154 53.553 -0.399 RESID 159 (N): CB 39.298 39.298 40.329 -1.031 RESID 159 (N): H 8.484 8.484 8.662 -0.178 RESID 160 (D): N 121.605 121.605 126.274 -4.669 RESID 160 (D): HA 4.659 4.659 4.767 -0.108 RESID 160 (D): C 172.660 172.660 175.129 -2.469 RESID 160 (D): CA 54.725 54.725 53.211 1.514 RESID 160 (D): CB 41.617 41.617 39.854 1.763 RESID 160 (D): H 8.429 8.429 8.653 -0.224 RESID 161 (K): N 121.916 121.916 120.122 1.794 RESID 161 (K): HA 4.793 4.793 4.564 0.229 RESID 161 (K): C 172.337 172.337 175.596 -3.259 RESID 161 (K): CA 56.332 56.332 54.819 1.513 RESID 161 (K): CB 34.504 34.504 36.466 -1.962 RESID 161 (K): H 8.014 8.014 7.899 0.115 RESID 162 (R): C 171.159 171.159 174.291 -3.132 RESID 162 (R): CA 53.416 53.416 54.981 -1.565 RESID 163 (Y): N 120.053 120.053 119.098 0.955 RESID 163 (Y): HA 4.132 4.132 5.456 -1.324 RESID 163 (Y): C 172.009 172.009 174.698 -2.689 RESID 163 (Y): CA 57.862 57.862 57.077 0.785 RESID 163 (Y): CB 39.659 39.659 41.649 -1.990 RESID 163 (Y): H 8.122 8.122 8.978 -0.856 RESID 164 (L): N 120.437 120.437 120.480 -0.043 RESID 164 (L): HA 6.000 6.000 4.843 1.157 RESID 164 (L): C 172.597 172.597 174.689 -2.092 RESID 164 (L): CA 52.695 52.695 54.325 -1.630 RESID 164 (L): CB 46.992 46.992 46.386 0.606 RESID 164 (L): H 8.813 8.813 9.373 -0.560 RESID 165 (R): N 122.353 122.353 125.822 -3.469 RESID 165 (R): HA 5.054 5.054 4.993 0.061 RESID 165 (R): C 173.555 173.555 174.464 -0.909 RESID 165 (R): CA 55.242 55.242 55.254 -0.012 RESID 165 (R): CB 31.586 31.586 32.057 -0.471 RESID 165 (R): H 8.686 8.686 8.420 0.266 RESID 167 (P): C 174.132 174.132 176.908 -2.776 RESID 167 (P): CA 63.273 63.273 63.138 0.135 RESID 167 (P): CB 32.252 32.252 31.594 0.658 RESID 168 (A): N 125.486 125.486 129.425 -3.939 RESID 168 (A): HA 3.884 3.884 3.966 -0.082 RESID 168 (A): C 173.681 173.681 178.592 -4.911 RESID 168 (A): CA 54.670 54.670 54.864 -0.194 RESID 168 (A): CB 19.061 19.061 18.564 0.497 RESID 168 (A): H 8.532 8.532 8.983 -0.451 RESID 169 (A): N 114.049 114.049 118.788 -4.739 RESID 169 (A): HA 3.921 3.921 4.317 -0.396 RESID 169 (A): C 173.817 173.817 177.830 -4.013 RESID 169 (A): CA 52.201 52.201 52.700 -0.499 RESID 169 (A): CB 19.175 19.175 18.795 0.380 RESID 169 (A): H 7.850 7.850 8.135 -0.285 RESID 170 (M): N 117.453 117.453 118.149 -0.696 RESID 170 (M): HA 3.132 3.132 4.587 -1.455 RESID 170 (M): C 171.931 171.931 176.083 -4.152 RESID 170 (M): CA 57.039 57.039 53.688 3.351 RESID 170 (M): CB 33.494 33.494 32.484 1.010 RESID 170 (M): H 7.336 7.336 7.466 -0.130 RESID 171 (T): N 112.924 112.924 111.578 1.346 RESID 171 (T): C 174.458 174.458 176.528 -2.070 RESID 171 (T): CA 60.449 60.449 59.394 1.055 RESID 171 (T): CB 73.914 73.914 71.949 1.965 RESID 171 (T): H 8.158 8.158 9.170 -1.012 RESID 172 (V): N 121.351 121.351 121.767 -0.416 RESID 172 (V): HA 3.367 3.367 3.506 -0.139 RESID 172 (V): C 174.646 174.646 177.425 -2.779 RESID 172 (V): CA 66.934 66.934 67.395 -0.461 RESID 172 (V): CB 31.002 31.002 31.619 -0.617 RESID 172 (V): H 8.427 8.427 8.654 -0.227 RESID 173 (M): N 119.770 119.770 119.432 0.338 RESID 173 (M): HA 4.716 4.716 3.869 0.847 RESID 173 (M): C 175.761 175.761 177.778 -2.017 RESID 173 (M): CA 59.579 59.579 59.394 0.185 RESID 173 (M): H 8.274 8.274 7.810 0.464 RESID 174 (H): N 118.083 118.083 117.715 0.368 RESID 174 (H): C 175.143 175.143 178.060 -2.917 RESID 174 (H): CA 62.053 62.053 59.162 2.891 RESID 174 (H): CB 31.273 31.273 29.742 1.531 RESID 174 (H): H 7.546 7.546 7.330 0.216 RESID 175 (L): N 120.035 120.035 119.995 0.040 RESID 175 (L): HA 3.972 3.972 4.019 -0.047 RESID 175 (L): C 175.707 175.707 178.504 -2.797 RESID 175 (L): CA 57.665 57.665 58.169 -0.504 RESID 175 (L): CB 41.947 41.947 41.696 0.251 RESID 175 (L): H 8.087 8.087 8.101 -0.014 RESID 176 (R): N 119.522 119.522 119.854 -0.332 RESID 176 (R): HA 3.995 3.995 3.892 0.103 RESID 176 (R): C 175.173 175.173 178.211 -3.038 RESID 176 (R): CA 61.000 61.000 60.038 0.962 RESID 176 (R): CB 29.818 29.818 29.985 -0.167 RESID 176 (R): H 8.862 8.862 8.776 0.086 RESID 177 (K): N 118.824 118.824 117.748 1.076 RESID 177 (K): C 176.972 176.972 178.312 -1.340 RESID 177 (K): CA 60.238 60.238 59.745 0.493 RESID 177 (K): H 7.871 7.871 7.886 -0.015 RESID 178 (F): N 120.229 120.229 120.914 -0.685 RESID 178 (F): HA 4.563 4.563 4.287 0.276 RESID 178 (F): C 173.298 173.298 176.420 -3.122 RESID 178 (F): CA 60.877 60.877 61.131 -0.254 RESID 178 (F): CB 38.358 38.358 39.103 -0.745 RESID 178 (F): H 8.225 8.225 7.414 0.811 RESID 179 (L): N 116.477 116.477 121.489 -5.012 RESID 179 (L): HA 3.187 3.187 3.362 -0.175 RESID 179 (L): C 175.555 175.555 178.429 -2.874 RESID 179 (L): CA 57.350 57.350 58.603 -1.253 RESID 179 (L): CB 40.749 40.749 41.052 -0.303 RESID 179 (L): H 8.278 8.278 8.804 -0.526 RESID 180 (R): N 117.566 117.566 118.903 -1.337 RESID 180 (R): C 175.397 175.397 178.605 -3.208 RESID 180 (R): CA 60.099 60.099 59.794 0.305 RESID 180 (R): CB 29.593 29.593 29.991 -0.398 RESID 180 (R): H 8.313 8.313 8.640 -0.327 RESID 181 (S): N 111.700 111.700 114.098 -2.398 RESID 181 (S): HA 4.308 4.308 4.118 0.190 RESID 181 (S): C 173.386 173.386 176.650 -3.264 RESID 181 (S): CA 60.568 60.568 61.051 -0.483 RESID 181 (S): CB 63.358 63.358 62.613 0.745 RESID 181 (S): H 7.459 7.459 7.928 -0.469 RESID 182 (K): N 120.559 120.559 122.835 -2.276 RESID 182 (K): HA 4.023 4.023 3.636 0.387 RESID 182 (K): C 174.415 174.415 178.553 -4.138 RESID 182 (K): CA 56.469 56.469 58.465 -1.996 RESID 182 (K): CB 31.555 31.555 31.866 -0.311 RESID 182 (K): H 7.874 7.874 7.892 -0.018 RESID 183 (M): N 114.521 114.521 113.734 0.787 RESID 183 (M): HA 4.367 4.367 4.516 -0.149 RESID 183 (M): C 171.827 171.827 175.382 -3.555 RESID 183 (M): CA 54.994 54.994 53.393 1.601 RESID 183 (M): CB 33.545 33.545 31.708 1.837 RESID 183 (M): H 7.544 7.544 7.864 -0.320 RESID 184 (D): N 120.895 120.895 119.503 1.392 RESID 184 (D): HA 4.457 4.457 4.265 0.192 RESID 184 (D): C 172.168 172.168 175.255 -3.087 RESID 184 (D): CA 54.302 54.302 55.154 -0.852 RESID 184 (D): CB 39.505 39.505 39.675 -0.170 RESID 184 (D): H 7.818 7.818 7.686 0.132 RESID 185 (I): N 118.841 118.841 120.433 -1.592 RESID 185 (I): HA 4.376 4.376 4.502 -0.126 RESID 185 (I): C 172.091 172.091 174.495 -2.404 RESID 185 (I): CA 57.666 57.666 58.928 -1.262 RESID 185 (I): CB 38.908 38.908 39.127 -0.219 RESID 185 (I): H 7.613 7.613 8.325 -0.712 RESID 187 (N): C 172.673 172.673 176.860 -4.187 RESID 187 (N): CA 55.536 55.536 54.718 0.818 RESID 187 (N): CB 37.925 37.925 37.954 -0.029 RESID 188 (T): N 123.644 123.644 115.037 8.607 RESID 188 (T): HA 4.508 4.508 3.982 0.526 RESID 188 (T): C 171.522 171.522 173.580 -2.058 RESID 188 (T): CA 62.363 62.363 64.862 -2.499 RESID 188 (T): CB 68.582 68.582 68.991 -0.409 RESID 188 (T): H 7.279 7.279 8.074 -0.795 RESID 189 (F): N 121.144 121.144 118.337 2.807 RESID 189 (F): HA 5.080 5.080 5.267 -0.187 RESID 189 (F): C 172.260 172.260 174.299 -2.039 RESID 189 (F): CA 56.610 56.610 56.815 -0.205 RESID 189 (F): CB 40.834 40.834 42.945 -2.111 RESID 189 (F): H 8.097 8.097 8.257 -0.160 RESID 190 (Q): N 120.566 120.566 120.050 0.516 RESID 190 (Q): HA 4.622 4.622 4.796 -0.174 RESID 190 (Q): C 171.540 171.540 174.714 -3.174 RESID 190 (Q): CA 54.152 54.152 54.804 -0.652 RESID 190 (Q): CB 31.691 31.691 31.404 0.287 RESID 190 (Q): H 9.314 9.314 9.431 -0.117 RESID 191 (I): N 122.333 122.333 122.445 -0.112 RESID 191 (I): HA 4.997 4.997 5.111 -0.114 RESID 191 (I): C 172.906 172.906 175.393 -2.487 RESID 191 (I): CA 59.643 59.643 58.075 1.568 RESID 191 (I): H 8.624 8.624 8.465 0.159 RESID 192 (D): N 126.308 126.308 129.359 -3.051 RESID 192 (D): HA 5.032 5.032 4.964 0.068 RESID 192 (D): C 172.063 172.063 175.195 -3.132 RESID 192 (D): CA 52.993 52.993 53.066 -0.073 RESID 192 (D): CB 43.177 43.177 42.126 1.052 RESID 192 (D): H 8.843 8.843 8.684 0.159 RESID 193 (V): N 123.579 123.579 124.902 -1.323 RESID 193 (V): HA 4.705 4.705 4.576 0.129 RESID 193 (V): C 171.710 171.710 175.150 -3.440 RESID 193 (V): CA 61.806 61.806 62.316 -0.509 RESID 193 (V): CB 32.648 32.648 32.274 0.374 RESID 193 (V): H 8.972 8.972 8.478 0.494 RESID 194 (M): N 124.621 124.621 123.532 1.089 RESID 194 (M): HA 5.051 5.051 5.157 -0.106 RESID 194 (M): C 171.699 171.699 175.610 -3.911 RESID 194 (M): CA 54.275 54.275 54.362 -0.087 RESID 194 (M): H 9.351 9.351 8.723 0.628 RESID 199 (P): C 174.141 174.141 176.496 -2.355 RESID 199 (P): CA 62.910 62.910 62.583 0.327 RESID 199 (P): CB 31.984 31.984 32.456 -0.472 RESID 200 (L): N 124.333 124.333 119.431 4.902 RESID 200 (L): C 173.978 173.978 176.028 -2.050 RESID 200 (L): CA 55.005 55.005 53.350 1.655 RESID 200 (L): H 8.946 8.946 7.891 1.055 RESID 201 (K): N 119.490 119.490 120.186 -0.696 RESID 201 (K): C 173.812 173.812 177.138 -3.326 RESID 201 (K): CA 55.172 55.172 54.967 0.205 RESID 201 (K): H 6.156 6.156 7.538 -1.382 RESID 202 (D): N 118.769 118.769 122.807 -4.038 RESID 202 (D): C 173.325 173.325 177.245 -3.920 RESID 202 (D): CA 57.083 57.083 56.685 0.398 RESID 202 (D): CB 42.097 42.097 39.848 2.249 RESID 202 (D): H 8.323 8.323 8.782 -0.459 RESID 203 (Y): N 123.912 123.912 114.475 9.437 RESID 203 (Y): HA 4.677 4.677 4.348 0.329 RESID 203 (Y): C 173.865 173.865 175.377 -1.512 RESID 203 (Y): CA 55.428 55.428 57.781 -2.353 RESID 203 (Y): CB 37.311 37.311 37.945 -0.634 RESID 203 (Y): H 6.415 6.415 7.394 -0.979 RESID 204 (Y): N 121.987 121.987 120.692 1.295 RESID 204 (Y): HA 4.325 4.325 4.473 -0.148 RESID 204 (Y): C 174.129 174.129 176.547 -2.418 RESID 204 (Y): CA 55.694 55.694 57.475 -1.781 RESID 204 (Y): CB 37.095 37.095 36.735 0.360 RESID 204 (Y): H 7.017 7.017 6.992 0.025 RESID 205 (T): N 112.182 112.182 116.561 -4.379 RESID 205 (T): C 173.922 173.922 176.249 -2.327 RESID 205 (T): CA 60.143 60.143 61.164 -1.021 RESID 205 (T): CB 71.736 71.736 70.449 1.287 RESID 205 (T): H 9.295 9.295 9.247 0.048 RESID 206 (L): C 176.059 176.059 178.794 -2.735 RESID 206 (L): CA 58.235 58.235 58.840 -0.605 RESID 206 (L): CB 41.167 41.167 41.887 -0.720 RESID 207 (M): N 116.945 116.945 118.254 -1.309 RESID 207 (M): HA 4.014 4.014 3.929 0.085 RESID 207 (M): C 174.892 174.892 178.177 -3.285 RESID 207 (M): CA 58.351 58.351 59.691 -1.340 RESID 207 (M): CB 32.856 32.856 31.901 0.955 RESID 207 (M): H 7.906 7.906 8.010 -0.104 RESID 208 (D): N 119.614 119.614 120.156 -0.542 RESID 208 (D): HA 4.124 4.124 4.297 -0.173 RESID 208 (D): C 175.552 175.552 178.758 -3.206 RESID 208 (D): CA 58.021 58.021 57.417 0.604 RESID 208 (D): CB 40.463 40.463 39.906 0.557 RESID 208 (D): H 8.028 8.028 8.184 -0.156 RESID 209 (I): N 118.640 118.640 119.941 -1.301 RESID 209 (I): HA 3.404 3.404 3.588 -0.184 RESID 209 (I): C 174.173 174.173 177.717 -3.544 RESID 209 (I): CA 64.926 64.926 65.359 -0.433 RESID 209 (I): CB 37.446 37.446 37.617 -0.172 RESID 209 (I): H 7.881 7.881 8.037 -0.156 RESID 210 (A): N 119.732 119.732 122.730 -2.998 RESID 210 (A): HA 4.100 4.100 4.055 0.045 RESID 210 (A): C 176.500 176.500 179.619 -3.119 RESID 210 (A): CA 55.106 55.106 55.195 -0.089 RESID 210 (A): CB 18.765 18.765 18.117 0.648 RESID 210 (A): H 8.095 8.095 8.044 0.051 RESID 211 (Y): N 116.591 116.591 119.989 -3.398 RESID 211 (Y): HA 4.451 4.451 4.200 0.251 RESID 211 (Y): C 176.207 176.207 178.254 -2.047 RESID 211 (Y): CA 60.611 60.611 61.837 -1.226 RESID 211 (Y): CB 38.703 38.703 38.717 -0.014 RESID 211 (Y): H 7.975 7.975 8.423 -0.448 RESID 212 (I): N 121.945 121.945 120.066 1.879 RESID 212 (I): HA 3.301 3.301 3.433 -0.132 RESID 212 (I): C 174.863 174.863 176.966 -2.103 RESID 212 (I): CA 65.063 65.063 64.797 0.266 RESID 212 (I): CB 38.612 38.612 37.880 0.732 RESID 212 (I): H 8.939 8.939 8.647 0.292 RESID 213 (Y): N 114.636 114.636 115.726 -1.090 RESID 213 (Y): HA 4.402 4.402 4.416 -0.014 RESID 213 (Y): C 172.046 172.046 175.456 -3.410 RESID 213 (Y): CA 58.603 58.603 57.623 0.980 RESID 213 (Y): CB 36.358 36.358 37.681 -1.323 RESID 213 (Y): H 7.689 7.689 8.151 -0.462 RESID 214 (T): N 114.063 114.063 114.536 -0.473 RESID 214 (T): HA 3.746 3.746 3.880 -0.134 RESID 214 (T): C 171.109 171.109 174.073 -2.964 RESID 214 (T): CA 62.092 62.092 63.118 -1.026 RESID 214 (T): CB 68.076 68.076 67.543 0.532 RESID 214 (T): H 7.401 7.401 7.524 -0.123 RESID 215 (W): N 122.261 122.261 121.944 0.317 RESID 215 (W): HA 4.943 4.943 4.543 0.400 RESID 215 (W): C 174.798 174.798 176.292 -1.494 RESID 215 (W): CA 57.240 57.240 58.422 -1.182 RESID 215 (W): CB 29.181 29.181 30.226 -1.045 RESID 215 (W): H 8.708 8.708 7.682 1.026 RESID 217 (R): C 171.332 171.332 174.375 -3.043 RESID 217 (R): CA 58.183 58.183 55.426 2.757 RESID 218 (N): N 115.764 115.764 118.297 -2.533 RESID 218 (N): C 171.914 171.914 175.268 -3.354 RESID 218 (N): CA 53.236 53.236 52.251 0.985 RESID 218 (N): CB 37.782 37.782 38.519 -0.737 RESID 218 (N): H 8.391 8.391 7.578 0.813 RESID 219 (G): N 124.764 124.764 113.561 11.203 RESID 219 (G): C 176.892 176.892 172.312 4.580 RESID 219 (G): CA 44.227 44.227 44.379 -0.152 RESID 219 (G): H 7.861 7.861 7.976 -0.115 RESID 220 (P): CA 63.087 63.087 62.486 0.601 RESID 221 (L): N 114.840 114.840 122.974 -8.134 RESID 221 (L): HA 3.850 3.850 4.122 -0.272 RESID 221 (L): CA 53.397 53.397 52.292 1.105 RESID 221 (L): H 8.807 8.807 8.074 0.733 RESID 222 (P): C 173.008 173.008 175.871 -2.863 RESID 222 (P): CA 62.281 62.281 61.819 0.462 RESID 223 (L): N 122.247 122.247 125.575 -3.328 RESID 223 (L): HA 5.058 5.058 5.061 -0.003 RESID 223 (L): C 174.404 174.404 176.419 -2.015 RESID 223 (L): CA 52.670 52.670 53.511 -0.841 RESID 223 (L): CB 44.985 44.985 44.557 0.428 RESID 223 (L): H 8.647 8.647 8.859 -0.212 RESID 224 (K): N 119.916 119.916 119.146 0.770 RESID 224 (K): HA 5.788 5.788 5.751 0.037 RESID 224 (K): C 172.481 172.481 175.501 -3.020 RESID 224 (K): CA 54.000 54.000 54.072 -0.072 RESID 224 (K): H 8.914 8.914 8.919 -0.005 RESID 225 (Y): N 116.282 116.282 116.989 -0.707 RESID 225 (Y): HA 5.924 5.924 5.827 0.097 RESID 225 (Y): C 178.853 178.853 172.854 5.999 RESID 225 (Y): CA 55.752 55.752 56.130 -0.378 RESID 225 (Y): CB 41.837 41.837 42.782 -0.945 RESID 225 (Y): H 8.548 8.548 8.473 0.075 RESID 226 (R): N 117.323 117.323 120.502 -3.179 RESID 226 (R): HA 4.808 4.808 4.305 0.503 RESID 226 (R): C 171.322 171.322 173.450 -2.128 RESID 226 (R): CA 53.931 53.931 55.615 -1.684 RESID 226 (R): H 8.700 8.700 8.517 0.183 RESID 227 (V): N 121.121 121.121 117.749 3.372 RESID 227 (V): HA 5.232 5.232 5.664 -0.432 RESID 227 (V): C 177.885 177.885 175.131 2.754 RESID 227 (V): CA 60.325 60.325 59.473 0.852 RESID 227 (V): CB 33.767 33.767 35.181 -1.414 RESID 227 (V): H 8.481 8.481 8.470 0.011 RESID 228 (R): N 123.851 123.851 124.550 -0.699 RESID 228 (R): CA 52.965 52.965 52.507 0.458 RESID 228 (R): H 9.015 9.015 9.097 -0.082 RESID 229 (P): C 174.052 174.052 176.452 -2.400 RESID 229 (P): CA 63.012 63.012 62.666 0.346 RESID 229 (P): CB 32.009 32.009 31.967 0.042 RESID 230 (T): N 115.722 115.722 117.137 -1.415 RESID 230 (T): HA 4.236 4.236 4.478 -0.242 RESID 230 (T): C 171.693 171.693 174.020 -2.327 RESID 230 (T): CA 62.551 62.551 61.358 1.193 RESID 230 (T): CB 69.865 69.865 70.488 -0.623 RESID 230 (T): H 8.073 8.073 8.076 -0.003 N HA C CA CB H RESID 33 (I): 5.240 0.217 -2.491 1.051 0.477 0.298 RESID 34 (L): -16.495 -0.207 -1.806 0.248 -2.798 0.154 RESID 35 (T): -3.543 0.345 6.895 -0.106 1.243 -0.092 RESID 36 (H): 0.640 0.004 -2.280 -1.254 0.233 -0.017 RESID 37 (V): -1.020 0.897 -2.270 -0.830 1.213 0.115 RESID 38 (I): -10.868 -0.149 -2.987 -0.656 -6.975 0.961 RESID 39 (E): -1.274 ----- -4.414 -0.761 -2.534 0.307 RESID 40 (G): 7.518 ----- -2.414 -0.001 ----- -1.100 RESID 41 (F): 2.731 -0.011 -2.172 0.386 -1.979 0.358 RESID 42 (V): 1.422 0.292 -2.344 0.129 -0.627 0.667 RESID 43 (I): 1.488 -0.016 -1.593 -0.446 0.419 0.375 RESID 44 (Q): ----- ----- -2.945 -0.439 ----- ----- RESID 45 (E): -0.198 -0.519 -3.343 0.122 0.063 0.541 RESID 46 (G): 0.711 ----- 7.114 -1.133 ----- 0.317 RESID 47 (A): -4.061 0.178 -2.595 0.958 2.218 0.665 RESID 48 (E): -9.023 0.113 5.091 -1.472 0.454 -0.329 RESID 51 (P): ----- ----- -3.793 -1.899 0.703 ----- RESID 52 (V): 6.238 0.387 -3.146 -2.048 0.562 0.574 RESID 53 (G): 7.112 ----- -3.823 0.248 ----- 0.613 RESID 54 (R): 0.549 0.033 -1.836 0.334 0.216 0.785 RESID 55 (S): 1.388 0.125 -3.985 0.448 0.215 0.078 RESID 56 (S): -5.889 0.143 -4.035 -1.516 0.892 -0.314 RESID 57 (L): 0.672 0.170 -3.990 -1.065 0.569 0.601 RESID 58 (L): 3.915 0.078 -3.380 -0.484 0.687 0.613 RESID 59 (V): 2.151 0.241 -3.294 -1.343 0.560 0.550 RESID 60 (G): 3.843 ----- -2.319 1.225 ----- 0.958 RESID 61 (N): -0.678 0.131 -2.626 0.131 1.909 -0.172 RESID 62 (L): -2.576 -0.022 -2.515 0.170 -0.456 0.452 RESID 63 (K): -1.561 0.159 -2.293 -0.401 0.066 -0.110 RESID 122 (K): -2.363 0.150 -3.929 -1.360 0.297 -0.491 RESID 123 (R): 3.271 0.125 -3.474 -0.967 -0.090 -0.209 RESID 124 (I): -0.166 0.141 -2.826 -1.233 1.020 0.517 RESID 125 (I): 1.925 -0.113 -2.945 -0.103 0.754 -0.131 RESID 126 (T): 2.709 0.269 -2.547 0.192 0.747 0.549 RESID 127 (D): 1.130 ----- -2.275 2.142 0.403 -0.026 RESID 128 (D): -1.567 0.093 -2.242 -0.131 1.077 0.177 RESID 129 (E): 0.644 -0.222 -2.197 2.155 -1.457 0.108 RESID 130 (I): 0.093 -0.348 -2.335 -0.358 0.259 -0.344 RESID 131 (I): -1.211 0.019 -2.798 -0.735 -1.908 -0.036 RESID 132 (S): -3.094 -0.120 6.554 -0.615 0.387 -1.112 RESID 133 (L): 5.782 0.116 -0.386 0.142 1.341 0.631 RESID 134 (S): 5.674 0.088 6.246 0.779 1.447 0.557 RESID 135 (I): -3.640 -0.060 -2.246 -1.896 -0.197 0.280 RESID 136 (E): -1.625 -0.154 -3.071 0.555 0.254 -0.540 RESID 137 (F): 3.515 -0.062 -2.956 -1.449 0.636 0.055 RESID 138 (F): -15.709 0.220 4.002 -1.767 0.533 0.123 RESID 139 (D): -1.051 -0.247 -3.391 0.060 3.110 -0.179 RESID 140 (Q): 1.010 -0.292 -4.145 -1.794 0.145 0.112 RESID 141 (N): 0.111 -0.073 -3.372 -0.350 0.329 -0.047 RESID 142 (R): 1.356 -0.261 -2.347 2.104 -0.081 0.347 RESID 143 (L): 3.588 0.216 -1.261 0.055 2.773 0.300 RESID 144 (D): 6.351 0.314 -1.951 -1.329 1.244 -0.406 RESID 145 (R): 1.833 -0.215 -1.851 1.414 -1.782 0.203 RESID 146 (K): -1.486 -0.104 -3.111 1.349 -0.784 -0.350 RESID 147 (V): -8.144 0.477 -4.233 -4.128 0.945 -0.890 RESID 148 (N): 4.236 0.084 -4.422 -2.148 1.015 0.027 RESID 149 (K): 3.797 0.256 -5.094 -2.057 0.357 0.520 RESID 150 (D): 1.472 0.010 -3.849 -1.360 -0.319 0.320 RESID 151 (K): 1.203 -0.344 -0.921 1.894 -0.238 0.051 RESID 152 (E): -3.604 -0.117 -2.603 -0.094 0.054 -0.130 RESID 153 (K): -5.636 -0.160 -3.013 0.871 -0.614 0.215 RESID 154 (S): -1.893 0.084 -3.467 -1.637 0.972 -0.420 RESID 155 (K): 2.694 0.032 -1.734 0.698 0.139 0.531 RESID 156 (E): 5.389 0.235 -2.045 -0.490 2.513 0.089 RESID 157 (E): 2.974 -0.126 -1.421 0.518 1.028 -0.109 RESID 158 (V): -0.278 -0.112 -2.221 0.582 0.960 0.699 RESID 159 (N): -2.293 -0.048 -2.187 -0.399 -1.031 -0.178 RESID 160 (D): -4.669 -0.108 -2.469 1.514 1.763 -0.224 RESID 161 (K): 1.794 0.229 -3.259 1.513 -1.962 0.115 RESID 162 (R): ----- ----- -3.132 -1.565 ----- ----- RESID 163 (Y): 0.955 -1.324 -2.689 0.785 -1.990 -0.856 RESID 164 (L): -0.043 1.157 -2.092 -1.630 0.606 -0.560 RESID 165 (R): -3.469 0.061 -0.909 -0.012 -0.471 0.266 RESID 167 (P): ----- ----- -2.776 0.135 0.658 ----- RESID 168 (A): -3.939 -0.082 -4.911 -0.194 0.497 -0.451 RESID 169 (A): -4.739 -0.396 -4.013 -0.499 0.380 -0.285 RESID 170 (M): -0.696 -1.455 -4.152 3.351 1.010 -0.130 RESID 171 (T): 1.346 ----- -2.070 1.055 1.965 -1.012 RESID 172 (V): -0.416 -0.139 -2.779 -0.461 -0.617 -0.227 RESID 173 (M): 0.338 0.847 -2.017 0.185 ----- 0.464 RESID 174 (H): 0.368 ----- -2.917 2.891 1.531 0.216 RESID 175 (L): 0.040 -0.047 -2.797 -0.504 0.251 -0.014 RESID 176 (R): -0.332 0.103 -3.038 0.962 -0.167 0.086 RESID 177 (K): 1.076 ----- -1.340 0.493 ----- -0.015 RESID 178 (F): -0.685 0.276 -3.122 -0.254 -0.745 0.811 RESID 179 (L): -5.012 -0.175 -2.874 -1.253 -0.303 -0.526 RESID 180 (R): -1.337 ----- -3.208 0.305 -0.398 -0.327 RESID 181 (S): -2.398 0.190 -3.264 -0.483 0.745 -0.469 RESID 182 (K): -2.276 0.387 -4.138 -1.996 -0.311 -0.018 RESID 183 (M): 0.787 -0.149 -3.555 1.601 1.837 -0.320 RESID 184 (D): 1.392 0.192 -3.087 -0.852 -0.170 0.132 RESID 185 (I): -1.592 -0.126 -2.404 -1.262 -0.219 -0.712 RESID 187 (N): ----- ----- -4.187 0.818 -0.029 ----- RESID 188 (T): 8.607 0.526 -2.058 -2.499 -0.409 -0.795 RESID 189 (F): 2.807 -0.187 -2.039 -0.205 -2.111 -0.160 RESID 190 (Q): 0.516 -0.174 -3.174 -0.652 0.287 -0.117 RESID 191 (I): -0.112 -0.114 -2.487 1.568 ----- 0.159 RESID 192 (D): -3.051 0.068 -3.132 -0.073 1.052 0.159 RESID 193 (V): -1.323 0.129 -3.440 -0.509 0.374 0.494 RESID 194 (M): 1.089 -0.106 -3.911 -0.087 ----- 0.628 RESID 199 (P): ----- ----- -2.355 0.327 -0.472 ----- RESID 200 (L): 4.902 ----- -2.050 1.655 ----- 1.055 RESID 201 (K): -0.696 ----- -3.326 0.205 ----- -1.382 RESID 202 (D): -4.038 ----- -3.920 0.398 2.249 -0.459 RESID 203 (Y): 9.437 0.329 -1.512 -2.353 -0.634 -0.979 RESID 204 (Y): 1.295 -0.148 -2.418 -1.781 0.360 0.025 RESID 205 (T): -4.379 ----- -2.327 -1.021 1.287 0.048 RESID 206 (L): ----- ----- -2.735 -0.605 -0.720 ----- RESID 207 (M): -1.309 0.085 -3.285 -1.340 0.955 -0.104 RESID 208 (D): -0.542 -0.173 -3.206 0.604 0.557 -0.156 RESID 209 (I): -1.301 -0.184 -3.544 -0.433 -0.172 -0.156 RESID 210 (A): -2.998 0.045 -3.119 -0.089 0.648 0.051 RESID 211 (Y): -3.398 0.251 -2.047 -1.226 -0.014 -0.448 RESID 212 (I): 1.879 -0.132 -2.103 0.266 0.732 0.292 RESID 213 (Y): -1.090 -0.014 -3.410 0.980 -1.323 -0.462 RESID 214 (T): -0.473 -0.134 -2.964 -1.026 0.532 -0.123 RESID 215 (W): 0.317 0.400 -1.494 -1.182 -1.045 1.026 RESID 217 (R): ----- ----- -3.043 2.757 ----- ----- RESID 218 (N): -2.533 ----- -3.354 0.985 -0.737 0.813 RESID 219 (G): 11.203 ----- 4.580 -0.152 ----- -0.115 RESID 220 (P): ----- ----- ----- 0.601 ----- ----- RESID 221 (L): -8.134 -0.272 ----- 1.105 ----- 0.733 RESID 222 (P): ----- ----- -2.863 0.462 ----- ----- RESID 223 (L): -3.328 -0.003 -2.015 -0.841 0.428 -0.212 RESID 224 (K): 0.770 0.037 -3.020 -0.072 ----- -0.005 RESID 225 (Y): -0.707 0.097 5.999 -0.378 -0.945 0.075 RESID 226 (R): -3.179 0.503 -2.128 -1.684 ----- 0.183 RESID 227 (V): 3.372 -0.432 2.754 0.852 -1.414 0.011 RESID 228 (R): -0.699 ----- ----- 0.458 ----- -0.082 RESID 229 (P): ----- ----- -2.400 0.346 0.042 ----- RESID 230 (T): -1.415 -0.242 -2.327 1.193 -0.623 -0.003 DATA CS_STAT_INFO N RMS: 4.131 ppm Count: 121 Average Difference: 0.188 +/- 4.144 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 104 Average Difference: -0.022 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.190 ppm Count: 129 Average Difference: 2.222 +/- 2.297 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 132 Average Difference: 0.157 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 112 Average Difference: -0.163 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 121 Average Difference: -0.039 +/- 0.473 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 120.063 1.235 RESID 32 (Q): HA 4.377 4.377 4.489 -0.112 RESID 32 (Q): C 172.890 172.890 175.061 -2.171 RESID 32 (Q): CA 55.993 55.993 55.672 0.321 RESID 32 (Q): CB 29.849 29.849 27.565 2.284 RESID 32 (Q): H 8.505 8.505 8.378 0.127 RESID 33 (I): N 122.786 122.786 122.886 -0.100 RESID 33 (I): HA 4.788 4.788 4.559 0.229 RESID 33 (I): C 173.194 173.194 175.411 -2.217 RESID 33 (I): CA 60.032 60.032 58.685 1.347 RESID 33 (I): CB 38.885 38.885 38.710 0.175 RESID 33 (I): H 8.161 8.161 8.049 0.112 RESID 34 (L): N 112.004 112.004 128.650 -16.646 RESID 34 (L): HA 4.680 4.680 4.960 -0.280 RESID 34 (L): C 173.224 173.224 175.022 -1.798 RESID 34 (L): CA 53.839 53.839 53.724 0.116 RESID 34 (L): CB 44.080 44.080 46.901 -2.821 RESID 34 (L): H 9.039 9.039 9.080 -0.041 RESID 35 (T): N 117.414 117.414 121.659 -4.245 RESID 35 (T): HA 5.004 5.004 4.878 0.126 RESID 35 (T): C 180.434 180.434 173.581 6.853 RESID 35 (T): CA 62.229 62.229 62.648 -0.419 RESID 35 (T): CB 70.479 70.479 69.312 1.167 RESID 35 (T): H 8.286 8.286 8.518 -0.232 RESID 36 (H): N 125.760 125.760 126.625 -0.865 RESID 36 (H): HA 5.006 5.006 5.011 -0.005 RESID 36 (H): C 171.018 171.018 172.768 -1.750 RESID 36 (H): CA 54.205 54.205 55.419 -1.214 RESID 36 (H): CB 34.594 34.594 33.849 0.745 RESID 36 (H): H 9.181 9.181 9.427 -0.246 RESID 37 (V): N 121.504 121.504 125.548 -4.044 RESID 37 (V): HA 5.039 5.039 4.549 0.490 RESID 37 (V): C 173.336 173.336 175.544 -2.208 RESID 37 (V): CA 61.320 61.320 61.777 -0.457 RESID 37 (V): CB 33.434 33.434 32.736 0.698 RESID 37 (V): H 8.694 8.694 8.121 0.573 RESID 38 (I): N 111.643 111.643 122.694 -11.051 RESID 38 (I): HA 4.558 4.558 4.842 -0.284 RESID 38 (I): C 171.603 171.603 174.853 -3.250 RESID 38 (I): CA 58.193 58.193 58.812 -0.619 RESID 38 (I): CB 34.552 34.552 41.562 -7.010 RESID 38 (I): H 9.079 9.079 8.726 0.353 RESID 39 (E): N 125.036 125.036 125.099 -0.063 RESID 39 (E): C 172.668 172.668 177.141 -4.473 RESID 39 (E): CA 57.321 57.321 58.130 -0.809 RESID 39 (E): CB 27.648 27.648 30.183 -2.535 RESID 39 (E): H 9.249 9.249 9.130 0.119 RESID 40 (G): N 119.870 119.870 112.679 7.191 RESID 40 (G): C 171.221 171.221 173.103 -1.882 RESID 40 (G): CA 45.098 45.098 45.132 -0.034 RESID 40 (G): H 7.758 7.758 8.687 -0.929 RESID 41 (F): N 120.695 120.695 119.437 1.258 RESID 41 (F): HA 4.637 4.637 4.685 -0.048 RESID 41 (F): C 171.407 171.407 173.867 -2.460 RESID 41 (F): CA 57.729 57.729 56.650 1.079 RESID 41 (F): CB 39.975 39.975 42.516 -2.541 RESID 41 (F): H 8.261 8.261 7.838 0.423 RESID 42 (V): N 123.787 123.787 123.072 0.715 RESID 42 (V): HA 4.573 4.573 4.559 0.014 RESID 42 (V): C 172.696 172.696 175.647 -2.951 RESID 42 (V): CA 62.089 62.089 62.048 0.041 RESID 42 (V): CB 31.790 31.790 32.569 -0.779 RESID 42 (V): H 8.413 8.413 8.515 -0.102 RESID 43 (I): N 125.407 125.407 123.973 1.434 RESID 43 (I): HA 4.694 4.694 4.672 0.022 RESID 43 (I): C 172.628 172.628 174.093 -1.465 RESID 43 (I): CA 59.100 59.100 59.590 -0.490 RESID 43 (I): CB 41.084 41.084 41.056 0.028 RESID 43 (I): H 9.105 9.105 8.965 0.140 RESID 44 (Q): C 171.672 171.672 174.584 -2.912 RESID 44 (Q): CA 54.045 54.045 54.529 -0.484 RESID 45 (E): N 122.954 122.954 123.951 -0.997 RESID 45 (E): HA 4.720 4.720 5.394 -0.674 RESID 45 (E): C 172.051 172.051 175.062 -3.011 RESID 45 (E): CA 54.192 54.192 54.124 0.068 RESID 45 (E): CB 33.970 33.970 34.197 -0.227 RESID 45 (E): H 9.416 9.416 9.112 0.304 RESID 46 (G): N 112.293 112.293 110.055 2.238 RESID 46 (G): C 179.548 179.548 172.700 6.848 RESID 46 (G): CA 44.639 44.639 45.409 -0.770 RESID 46 (G): H 9.171 9.171 8.845 0.326 RESID 47 (A): N 121.103 121.103 121.693 -0.590 RESID 47 (A): HA 4.686 4.686 4.652 0.034 RESID 47 (A): C 173.899 173.899 177.321 -3.422 RESID 47 (A): CA 52.453 52.453 51.995 0.458 RESID 47 (A): CB 20.089 20.089 19.856 0.233 RESID 47 (A): H 8.674 8.674 8.229 0.445 RESID 48 (E): N 116.354 116.354 120.387 -4.033 RESID 48 (E): HA 4.325 4.325 4.165 0.160 RESID 48 (E): C 179.222 179.222 173.844 5.378 RESID 48 (E): CA 52.544 52.544 53.075 -0.531 RESID 48 (E): CB 30.588 30.588 29.968 0.620 RESID 48 (E): H 7.334 7.334 8.087 -0.753 RESID 51 (P): C 173.468 173.468 175.315 -1.847 RESID 51 (P): CA 63.282 63.282 62.474 0.808 RESID 51 (P): CB 32.479 32.479 32.565 -0.086 RESID 52 (V): N 120.185 120.185 121.000 -0.815 RESID 52 (V): HA 4.198 4.198 4.408 -0.210 RESID 52 (V): C 174.185 174.185 175.795 -1.610 RESID 52 (V): CA 62.465 62.465 61.418 1.047 RESID 52 (V): CB 32.332 32.332 34.443 -2.111 RESID 52 (V): H 8.382 8.382 8.481 -0.099 RESID 53 (G): N 111.987 111.987 113.528 -1.541 RESID 53 (G): C 171.018 171.018 172.622 -1.604 RESID 53 (G): CA 45.096 45.096 44.104 0.992 RESID 53 (G): H 8.482 8.482 8.427 0.055 RESID 54 (R): N 120.598 120.598 119.960 0.638 RESID 54 (R): HA 4.374 4.374 4.408 -0.034 RESID 54 (R): C 173.702 173.702 175.863 -2.161 RESID 54 (R): CA 56.237 56.237 56.758 -0.521 RESID 54 (R): CB 31.165 31.165 30.523 0.642 RESID 54 (R): H 8.354 8.354 8.360 -0.006 RESID 55 (S): N 116.951 116.951 119.262 -2.311 RESID 55 (S): HA 4.487 4.487 4.597 -0.110 RESID 55 (S): C 172.151 172.151 173.565 -1.414 RESID 55 (S): CA 58.603 58.603 57.334 1.269 RESID 55 (S): CB 64.023 64.023 65.215 -1.192 RESID 55 (S): H 8.433 8.433 8.299 0.134 RESID 56 (S): N 118.366 118.366 115.872 2.494 RESID 56 (S): HA 4.426 4.426 4.437 -0.011 RESID 56 (S): C 171.790 171.790 174.393 -2.603 RESID 56 (S): CA 58.843 58.843 58.188 0.655 RESID 56 (S): CB 63.886 63.886 63.851 0.035 RESID 56 (S): H 8.479 8.479 8.262 0.217 RESID 57 (L): N 123.132 123.132 127.001 -3.869 RESID 57 (L): HA 4.332 4.332 4.217 0.115 RESID 57 (L): C 174.360 174.360 176.299 -1.939 RESID 57 (L): CA 55.644 55.644 55.584 0.060 RESID 57 (L): CB 42.248 42.248 42.292 -0.044 RESID 57 (L): H 8.188 8.188 8.364 -0.176 RESID 58 (L): N 121.694 121.694 129.325 -7.631 RESID 58 (L): HA 4.269 4.269 4.295 -0.026 RESID 58 (L): C 174.447 174.447 176.514 -2.067 RESID 58 (L): CA 55.206 55.206 54.475 0.731 RESID 58 (L): CB 42.166 42.166 40.487 1.679 RESID 58 (L): H 8.048 8.048 8.270 -0.222 RESID 59 (V): N 119.344 119.344 123.698 -4.354 RESID 59 (V): HA 4.104 4.104 4.102 0.002 RESID 59 (V): C 173.731 173.731 176.771 -3.040 RESID 59 (V): CA 62.265 62.265 62.065 0.200 RESID 59 (V): CB 32.578 32.578 32.489 0.089 RESID 59 (V): H 7.869 7.869 7.758 0.111 RESID 60 (G): N 111.310 111.310 114.175 -2.865 RESID 60 (G): C 171.100 171.100 173.757 -2.657 RESID 60 (G): CA 45.423 45.423 44.280 1.143 RESID 60 (G): H 8.366 8.366 7.889 0.477 RESID 61 (N): N 118.457 118.457 119.906 -1.449 RESID 61 (N): HA 4.731 4.731 4.625 0.106 RESID 61 (N): C 172.567 172.567 176.233 -3.666 RESID 61 (N): CA 53.239 53.239 52.892 0.347 RESID 61 (N): CB 38.941 38.941 38.898 0.043 RESID 61 (N): H 8.271 8.271 8.486 -0.215 RESID 62 (L): N 122.057 122.057 125.602 -3.545 RESID 62 (L): HA 4.338 4.338 4.400 -0.062 RESID 62 (L): C 174.594 174.594 178.214 -3.620 RESID 62 (L): CA 54.709 54.709 56.801 -2.092 RESID 62 (L): CB 42.355 42.355 41.888 0.467 RESID 62 (L): H 8.214 8.214 8.787 -0.573 RESID 63 (K): N 120.704 120.704 116.953 3.751 RESID 63 (K): HA 4.320 4.320 4.226 0.094 RESID 63 (K): C 174.311 174.311 176.817 -2.506 RESID 63 (K): CA 56.465 56.465 56.867 -0.402 RESID 63 (K): CB 32.880 32.880 33.018 -0.138 RESID 63 (K): H 8.235 8.235 8.571 -0.336 RESID 122 (K): N 121.246 121.246 120.329 0.917 RESID 122 (K): HA 4.329 4.329 4.425 -0.096 RESID 122 (K): C 173.482 173.482 177.395 -3.913 RESID 122 (K): CA 56.356 56.356 56.546 -0.190 RESID 122 (K): CB 32.790 32.790 33.447 -0.657 RESID 122 (K): H 8.210 8.210 8.583 -0.373 RESID 123 (R): N 121.492 121.492 117.816 3.676 RESID 123 (R): HA 4.328 4.328 4.222 0.106 RESID 123 (R): C 173.274 173.274 177.165 -3.891 RESID 123 (R): CA 56.241 56.241 58.440 -2.199 RESID 123 (R): CB 30.727 30.727 29.578 1.149 RESID 123 (R): H 8.268 8.268 8.663 -0.395 RESID 124 (I): N 121.510 121.510 113.412 8.098 RESID 124 (I): HA 4.177 4.177 4.486 -0.309 RESID 124 (I): C 173.010 173.010 175.491 -2.481 RESID 124 (I): CA 60.899 60.899 58.902 1.997 RESID 124 (I): CB 38.785 38.785 40.332 -1.547 RESID 124 (I): H 8.091 8.091 7.221 0.870 RESID 125 (I): N 124.636 124.636 115.335 9.301 RESID 125 (I): HA 4.351 4.351 3.943 0.408 RESID 125 (I): C 173.127 173.127 175.463 -2.336 RESID 125 (I): CA 60.493 60.493 62.536 -2.043 RESID 125 (I): CB 38.996 38.996 38.122 0.874 RESID 125 (I): H 8.164 8.164 8.085 0.079 RESID 126 (T): N 117.235 117.235 115.803 1.432 RESID 126 (T): HA 4.549 4.549 4.819 -0.270 RESID 126 (T): C 172.203 172.203 173.914 -1.711 RESID 126 (T): CA 61.451 61.451 60.448 1.003 RESID 126 (T): CB 70.441 70.441 71.590 -1.149 RESID 126 (T): H 8.284 8.284 7.905 0.379 RESID 127 (D): N 120.162 120.162 124.293 -4.131 RESID 127 (D): C 173.340 173.340 175.807 -2.467 RESID 127 (D): CA 55.894 55.894 54.788 1.106 RESID 127 (D): CB 41.182 41.182 40.434 0.748 RESID 127 (D): H 8.372 8.372 8.835 -0.463 RESID 128 (D): N 117.409 117.409 119.027 -1.618 RESID 128 (D): HA 4.655 4.655 4.638 0.017 RESID 128 (D): C 173.399 173.399 175.707 -2.308 RESID 128 (D): CA 54.063 54.063 54.292 -0.229 RESID 128 (D): CB 41.032 41.032 40.294 0.738 RESID 128 (D): H 8.304 8.304 7.618 0.686 RESID 129 (E): N 120.471 120.471 119.961 0.510 RESID 129 (E): HA 4.275 4.275 4.544 -0.269 RESID 129 (E): C 172.748 172.748 174.948 -2.200 RESID 129 (E): CA 57.283 57.283 54.889 2.394 RESID 129 (E): CB 30.685 30.685 32.554 -1.869 RESID 129 (E): H 7.921 7.921 7.688 0.233 RESID 130 (I): N 123.434 123.434 123.395 0.039 RESID 130 (I): HA 4.483 4.483 4.836 -0.353 RESID 130 (I): C 172.738 172.738 175.049 -2.311 RESID 130 (I): CA 59.035 59.035 59.389 -0.354 RESID 130 (I): CB 38.860 38.860 38.577 0.283 RESID 130 (I): H 8.258 8.258 8.613 -0.355 RESID 131 (I): N 126.817 126.817 127.998 -1.181 RESID 131 (I): HA 4.505 4.505 4.468 0.037 RESID 131 (I): C 171.018 171.018 173.775 -2.757 RESID 131 (I): CA 59.216 59.216 59.910 -0.694 RESID 131 (I): CB 40.351 40.351 42.241 -1.890 RESID 131 (I): H 9.205 9.205 9.220 -0.015 RESID 132 (S): N 120.399 120.399 123.468 -3.069 RESID 132 (S): HA 5.168 5.168 5.238 -0.070 RESID 132 (S): C 180.340 180.340 173.803 6.537 RESID 132 (S): CA 55.977 55.977 56.599 -0.622 RESID 132 (S): CB 64.537 64.537 64.173 0.364 RESID 132 (S): H 7.556 7.556 8.659 -1.103 RESID 133 (L): N 126.365 126.365 120.619 5.746 RESID 133 (L): HA 5.478 5.478 5.405 0.073 RESID 133 (L): C 174.150 174.150 174.629 -0.479 RESID 133 (L): CA 54.284 54.284 54.186 0.098 RESID 133 (L): CB 47.364 47.364 46.050 1.314 RESID 133 (L): H 9.606 9.606 9.017 0.589 RESID 134 (S): N 119.299 119.299 113.717 5.582 RESID 134 (S): HA 5.402 5.402 5.408 -0.006 RESID 134 (S): C 179.263 179.263 173.050 6.213 RESID 134 (S): CA 56.521 56.521 55.847 0.674 RESID 134 (S): CB 67.798 67.798 66.476 1.322 RESID 134 (S): H 9.215 9.215 8.713 0.502 RESID 135 (I): N 118.153 118.153 121.839 -3.686 RESID 135 (I): HA 5.059 5.059 5.121 -0.062 RESID 135 (I): C 171.321 171.321 173.545 -2.224 RESID 135 (I): CA 58.382 58.382 60.268 -1.886 RESID 135 (I): CB 41.079 41.079 41.281 -0.202 RESID 135 (I): H 8.849 8.849 8.646 0.203 RESID 136 (E): N 126.001 126.001 127.989 -1.988 RESID 136 (E): HA 4.736 4.736 4.942 -0.206 RESID 136 (E): C 171.027 171.027 174.238 -3.211 RESID 136 (E): CA 54.117 54.117 53.699 0.418 RESID 136 (E): CB 34.044 34.044 33.825 0.219 RESID 136 (E): H 8.108 8.108 8.662 -0.554 RESID 137 (F): N 125.556 125.556 122.108 3.448 RESID 137 (F): HA 3.933 3.933 4.004 -0.071 RESID 137 (F): C 172.214 172.214 174.977 -2.763 RESID 137 (F): CA 56.963 56.963 58.386 -1.423 RESID 137 (F): CB 39.855 39.855 39.318 0.537 RESID 137 (F): H 8.800 8.800 8.977 -0.177 RESID 138 (F): N 112.517 112.517 128.212 -15.695 RESID 138 (F): HA 4.262 4.262 4.037 0.225 RESID 138 (F): C 179.401 179.401 175.381 4.020 RESID 138 (F): CA 57.176 57.176 58.897 -1.721 RESID 138 (F): CB 40.511 40.511 40.000 0.511 RESID 138 (F): H 8.375 8.375 8.217 0.158 RESID 139 (D): N 123.775 123.775 124.993 -1.218 RESID 139 (D): HA 4.174 4.174 4.378 -0.204 RESID 139 (D): C 172.982 172.982 176.365 -3.383 RESID 139 (D): CA 52.794 52.794 52.934 -0.141 RESID 139 (D): CB 41.805 41.805 38.540 3.265 RESID 139 (D): H 7.474 7.474 7.675 -0.201 RESID 140 (Q): N 122.811 122.811 118.464 4.347 RESID 140 (Q): HA 3.906 3.906 4.267 -0.361 RESID 140 (Q): C 173.219 173.219 177.057 -3.838 RESID 140 (Q): CA 57.008 57.008 58.157 -1.149 RESID 140 (Q): CB 29.069 29.069 28.533 0.536 RESID 140 (Q): H 8.166 8.166 8.223 -0.057 RESID 141 (N): N 117.783 117.783 116.223 1.560 RESID 141 (N): HA 4.675 4.675 4.879 -0.204 RESID 141 (N): C 172.731 172.731 174.617 -1.886 RESID 141 (N): CA 53.989 53.989 53.413 0.576 RESID 141 (N): CB 38.742 38.742 39.121 -0.379 RESID 141 (N): H 8.400 8.400 8.308 0.092 RESID 142 (R): N 119.984 119.984 119.108 0.876 RESID 142 (R): HA 4.209 4.209 4.527 -0.318 RESID 142 (R): C 173.887 173.887 176.232 -2.345 RESID 142 (R): CA 56.765 56.765 55.462 1.303 RESID 142 (R): CB 30.337 30.337 32.059 -1.722 RESID 142 (R): H 7.752 7.752 7.589 0.163 RESID 143 (L): N 121.665 121.665 119.084 2.581 RESID 143 (L): HA 4.236 4.236 4.019 0.217 RESID 143 (L): C 174.544 174.544 175.276 -0.732 RESID 143 (L): CA 55.734 55.734 55.074 0.660 RESID 143 (L): CB 42.130 42.130 39.603 2.527 RESID 143 (L): H 8.044 8.044 8.323 -0.279 RESID 144 (D): N 119.957 119.957 115.601 4.356 RESID 144 (D): HA 4.546 4.546 4.235 0.311 RESID 144 (D): C 173.546 173.546 174.891 -1.345 RESID 144 (D): CA 54.542 54.542 55.359 -0.817 RESID 144 (D): CB 41.024 41.024 40.786 0.238 RESID 144 (D): H 8.183 8.183 8.731 -0.548 RESID 145 (R): N 120.612 120.612 117.786 2.826 RESID 145 (R): HA 4.298 4.298 4.607 -0.309 RESID 145 (R): C 173.562 173.562 174.727 -1.165 RESID 145 (R): CA 56.344 56.344 55.123 1.221 RESID 145 (R): CB 30.505 30.505 33.567 -3.062 RESID 145 (R): H 8.000 8.000 8.135 -0.135 RESID 146 (K): N 121.531 121.531 121.347 0.184 RESID 146 (K): HA 4.314 4.314 4.646 -0.332 RESID 146 (K): C 173.980 173.980 176.940 -2.960 RESID 146 (K): CA 56.645 56.645 54.656 1.989 RESID 146 (K): CB 32.685 32.685 35.379 -2.694 RESID 146 (K): H 8.265 8.265 8.478 -0.213 RESID 147 (V): N 119.729 119.729 122.426 -2.697 RESID 147 (V): HA 4.107 4.107 3.619 0.488 RESID 147 (V): C 173.039 173.039 177.297 -4.258 RESID 147 (V): CA 62.398 62.398 67.257 -4.859 RESID 147 (V): CB 32.767 32.767 31.797 0.970 RESID 147 (V): H 7.992 7.992 8.602 -0.610 RESID 148 (N): N 121.997 121.997 117.589 4.408 RESID 148 (N): HA 4.718 4.718 4.748 -0.030 RESID 148 (N): C 172.554 172.554 177.398 -4.844 RESID 148 (N): CA 53.229 53.229 55.499 -2.270 RESID 148 (N): CB 39.067 39.067 38.042 1.025 RESID 148 (N): H 8.424 8.424 8.450 -0.026 RESID 149 (K): N 122.015 122.015 118.214 3.801 RESID 149 (K): HA 4.347 4.347 4.070 0.277 RESID 149 (K): C 173.647 173.647 178.285 -4.638 RESID 149 (K): CA 56.874 56.874 58.805 -1.931 RESID 149 (K): CB 32.805 32.805 32.352 0.453 RESID 149 (K): H 8.325 8.325 7.911 0.414 RESID 150 (D): N 120.233 120.233 118.070 2.163 RESID 150 (D): HA 4.577 4.577 4.548 0.029 RESID 150 (D): C 173.697 173.697 176.596 -2.899 RESID 150 (D): CA 54.829 54.829 56.068 -1.239 RESID 150 (D): CB 41.141 41.141 41.617 -0.476 RESID 150 (D): H 8.304 8.304 8.232 0.072 RESID 151 (K): N 120.659 120.659 119.426 1.233 RESID 151 (K): HA 4.252 4.252 4.532 -0.280 RESID 151 (K): C 174.079 174.079 174.797 -0.718 RESID 151 (K): CA 56.884 56.884 55.559 1.325 RESID 151 (K): CB 32.810 32.810 34.211 -1.401 RESID 151 (K): H 8.112 8.112 7.946 0.166 RESID 152 (E): N 120.662 120.662 128.264 -7.602 RESID 152 (E): HA 4.274 4.274 4.447 -0.173 RESID 152 (E): C 173.964 173.964 176.206 -2.242 RESID 152 (E): CA 56.925 56.925 57.447 -0.522 RESID 152 (E): CB 29.986 29.986 29.692 0.294 RESID 152 (E): H 8.307 8.307 8.775 -0.468 RESID 153 (K): N 121.449 121.449 126.273 -4.824 RESID 153 (K): HA 4.318 4.318 4.525 -0.207 RESID 153 (K): C 174.037 174.037 175.807 -1.770 RESID 153 (K): CA 56.577 56.577 55.471 1.105 RESID 153 (K): CB 32.881 32.881 34.267 -1.385 RESID 153 (K): H 8.218 8.218 9.059 -0.841 RESID 154 (S): N 116.641 116.641 114.718 1.923 RESID 154 (S): HA 4.441 4.441 4.329 0.112 RESID 154 (S): C 171.925 171.925 175.442 -3.517 RESID 154 (S): CA 58.614 58.614 60.080 -1.466 RESID 154 (S): CB 64.023 64.023 63.295 0.728 RESID 154 (S): H 8.281 8.281 8.612 -0.331 RESID 155 (K): N 122.684 122.684 122.719 -0.035 RESID 155 (K): HA 4.316 4.316 4.114 0.202 RESID 155 (K): C 173.751 173.751 176.248 -2.497 RESID 155 (K): CA 56.743 56.743 57.815 -1.072 RESID 155 (K): CB 32.893 32.893 32.302 0.591 RESID 155 (K): H 8.301 8.301 7.925 0.376 RESID 156 (E): N 121.031 121.031 116.409 4.622 RESID 156 (E): HA 4.287 4.287 4.091 0.196 RESID 156 (E): C 173.666 173.666 174.787 -1.121 RESID 156 (E): CA 56.772 56.772 57.277 -0.505 RESID 156 (E): CB 30.159 30.159 28.855 1.304 RESID 156 (E): H 8.336 8.336 8.768 -0.432 RESID 157 (E): N 122.034 122.034 119.220 2.814 RESID 157 (E): HA 4.340 4.340 4.555 -0.215 RESID 157 (E): C 173.624 173.624 175.354 -1.730 RESID 157 (E): CA 56.491 56.491 55.863 0.628 RESID 157 (E): CB 30.342 30.342 30.236 0.106 RESID 157 (E): H 8.322 8.322 8.356 -0.034 RESID 158 (V): N 120.884 120.884 122.709 -1.825 RESID 158 (V): HA 4.161 4.161 4.228 -0.067 RESID 158 (V): C 172.971 172.971 174.936 -1.965 RESID 158 (V): CA 62.453 62.453 62.033 0.419 RESID 158 (V): CB 32.772 32.772 32.288 0.484 RESID 158 (V): H 8.145 8.145 8.110 0.035 RESID 159 (N): N 122.369 122.369 124.719 -2.350 RESID 159 (N): HA 4.837 4.837 4.907 -0.070 RESID 159 (N): C 171.947 171.947 174.233 -2.286 RESID 159 (N): CA 53.154 53.154 53.675 -0.521 RESID 159 (N): CB 39.298 39.298 40.297 -0.999 RESID 159 (N): H 8.484 8.484 8.655 -0.171 RESID 160 (D): N 121.605 121.605 124.845 -3.240 RESID 160 (D): HA 4.659 4.659 4.742 -0.083 RESID 160 (D): C 172.660 172.660 175.913 -3.253 RESID 160 (D): CA 54.725 54.725 53.900 0.825 RESID 160 (D): CB 41.617 41.617 41.057 0.560 RESID 160 (D): H 8.429 8.429 8.685 -0.256 RESID 161 (K): N 121.916 121.916 120.719 1.197 RESID 161 (K): HA 4.793 4.793 4.290 0.503 RESID 161 (K): C 172.337 172.337 176.040 -3.703 RESID 161 (K): CA 56.332 56.332 56.657 -0.325 RESID 161 (K): CB 34.504 34.504 33.258 1.246 RESID 161 (K): H 8.014 8.014 8.352 -0.338 RESID 162 (R): C 171.159 171.159 174.889 -3.730 RESID 162 (R): CA 53.416 53.416 53.700 -0.284 RESID 163 (Y): N 120.053 120.053 119.127 0.926 RESID 163 (Y): HA 4.132 4.132 5.487 -1.355 RESID 163 (Y): C 172.009 172.009 174.936 -2.927 RESID 163 (Y): CA 57.862 57.862 57.077 0.785 RESID 163 (Y): CB 39.659 39.659 41.573 -1.914 RESID 163 (Y): H 8.122 8.122 9.341 -1.219 RESID 164 (L): N 120.437 120.437 120.719 -0.282 RESID 164 (L): HA 6.000 6.000 4.968 1.032 RESID 164 (L): C 172.597 172.597 174.745 -2.148 RESID 164 (L): CA 52.695 52.695 54.339 -1.644 RESID 164 (L): CB 46.992 46.992 46.445 0.547 RESID 164 (L): H 8.813 8.813 9.568 -0.755 RESID 165 (R): N 122.353 122.353 125.686 -3.333 RESID 165 (R): HA 5.054 5.054 4.886 0.168 RESID 165 (R): C 173.555 173.555 174.368 -0.813 RESID 165 (R): CA 55.242 55.242 55.040 0.202 RESID 165 (R): CB 31.586 31.586 31.843 -0.257 RESID 165 (R): H 8.686 8.686 8.109 0.577 RESID 167 (P): C 174.132 174.132 177.035 -2.903 RESID 167 (P): CA 63.273 63.273 63.139 0.134 RESID 167 (P): CB 32.252 32.252 31.956 0.296 RESID 168 (A): N 125.486 125.486 128.636 -3.150 RESID 168 (A): HA 3.884 3.884 3.888 -0.004 RESID 168 (A): C 173.681 173.681 178.546 -4.865 RESID 168 (A): CA 54.670 54.670 54.810 -0.141 RESID 168 (A): CB 19.061 19.061 18.496 0.565 RESID 168 (A): H 8.532 8.532 8.997 -0.465 RESID 169 (A): N 114.049 114.049 119.631 -5.582 RESID 169 (A): HA 3.921 3.921 4.219 -0.298 RESID 169 (A): C 173.817 173.817 177.500 -3.683 RESID 169 (A): CA 52.201 52.201 52.572 -0.371 RESID 169 (A): CB 19.175 19.175 18.740 0.435 RESID 169 (A): H 7.850 7.850 8.048 -0.198 RESID 170 (M): N 117.453 117.453 119.103 -1.650 RESID 170 (M): HA 3.132 3.132 3.805 -0.673 RESID 170 (M): C 171.931 171.931 175.251 -3.320 RESID 170 (M): CA 57.039 57.039 55.678 1.361 RESID 170 (M): CB 33.494 33.494 33.802 -0.308 RESID 170 (M): H 7.336 7.336 7.033 0.303 RESID 171 (T): N 112.924 112.924 112.983 -0.059 RESID 171 (T): C 174.458 174.458 176.315 -1.857 RESID 171 (T): CA 60.449 60.449 59.504 0.945 RESID 171 (T): CB 73.914 73.914 71.920 1.994 RESID 171 (T): H 8.158 8.158 8.927 -0.769 RESID 172 (V): N 121.351 121.351 121.802 -0.451 RESID 172 (V): HA 3.367 3.367 3.513 -0.146 RESID 172 (V): C 174.646 174.646 177.450 -2.804 RESID 172 (V): CA 66.934 66.934 67.414 -0.480 RESID 172 (V): CB 31.002 31.002 31.632 -0.630 RESID 172 (V): H 8.427 8.427 8.682 -0.255 RESID 173 (M): N 119.770 119.770 119.505 0.265 RESID 173 (M): HA 4.716 4.716 3.885 0.831 RESID 173 (M): C 175.761 175.761 177.819 -2.058 RESID 173 (M): CA 59.579 59.579 59.409 0.170 RESID 173 (M): H 8.274 8.274 7.857 0.417 RESID 174 (H): N 118.083 118.083 117.759 0.324 RESID 174 (H): C 175.143 175.143 178.073 -2.930 RESID 174 (H): CA 62.053 62.053 59.677 2.376 RESID 174 (H): CB 31.273 31.273 29.764 1.509 RESID 174 (H): H 7.546 7.546 7.463 0.083 RESID 175 (L): N 120.035 120.035 119.934 0.101 RESID 175 (L): HA 3.972 3.972 4.085 -0.113 RESID 175 (L): C 175.707 175.707 178.514 -2.807 RESID 175 (L): CA 57.665 57.665 58.239 -0.573 RESID 175 (L): CB 41.947 41.947 41.704 0.243 RESID 175 (L): H 8.087 8.087 8.138 -0.051 RESID 176 (R): N 119.522 119.522 119.825 -0.303 RESID 176 (R): HA 3.995 3.995 3.890 0.105 RESID 176 (R): C 175.173 175.173 178.210 -3.037 RESID 176 (R): CA 61.000 61.000 60.040 0.960 RESID 176 (R): CB 29.818 29.818 29.987 -0.169 RESID 176 (R): H 8.862 8.862 8.773 0.089 RESID 177 (K): N 118.824 118.824 117.754 1.070 RESID 177 (K): C 176.972 176.972 178.317 -1.345 RESID 177 (K): CA 60.238 60.238 59.758 0.480 RESID 177 (K): H 7.871 7.871 7.891 -0.020 RESID 178 (F): N 120.229 120.229 120.869 -0.640 RESID 178 (F): HA 4.563 4.563 4.114 0.449 RESID 178 (F): C 173.298 173.298 176.322 -3.024 RESID 178 (F): CA 60.877 60.877 61.070 -0.193 RESID 178 (F): CB 38.358 38.358 39.024 -0.666 RESID 178 (F): H 8.225 8.225 7.409 0.816 RESID 179 (L): N 116.477 116.477 121.472 -4.995 RESID 179 (L): HA 3.187 3.187 3.362 -0.175 RESID 179 (L): C 175.555 175.555 178.434 -2.879 RESID 179 (L): CA 57.350 57.350 58.601 -1.251 RESID 179 (L): CB 40.749 40.749 41.050 -0.301 RESID 179 (L): H 8.278 8.278 8.790 -0.512 RESID 180 (R): N 117.566 117.566 118.913 -1.347 RESID 180 (R): C 175.397 175.397 178.629 -3.232 RESID 180 (R): CA 60.099 60.099 59.809 0.289 RESID 180 (R): CB 29.593 29.593 30.004 -0.411 RESID 180 (R): H 8.313 8.313 8.643 -0.330 RESID 181 (S): N 111.700 111.700 114.125 -2.425 RESID 181 (S): HA 4.308 4.308 4.177 0.131 RESID 181 (S): C 173.386 173.386 176.730 -3.344 RESID 181 (S): CA 60.568 60.568 61.115 -0.547 RESID 181 (S): CB 63.358 63.358 62.750 0.608 RESID 181 (S): H 7.459 7.459 7.952 -0.493 RESID 182 (K): N 120.559 120.559 123.353 -2.794 RESID 182 (K): HA 4.023 4.023 3.808 0.215 RESID 182 (K): C 174.415 174.415 178.651 -4.236 RESID 182 (K): CA 56.469 56.469 58.417 -1.948 RESID 182 (K): CB 31.555 31.555 31.782 -0.227 RESID 182 (K): H 7.874 7.874 8.048 -0.174 RESID 183 (M): N 114.521 114.521 113.777 0.744 RESID 183 (M): HA 4.367 4.367 4.522 -0.155 RESID 183 (M): C 171.827 171.827 175.389 -3.562 RESID 183 (M): CA 54.994 54.994 53.400 1.595 RESID 183 (M): CB 33.545 33.545 31.711 1.834 RESID 183 (M): H 7.544 7.544 7.890 -0.346 RESID 184 (D): N 120.895 120.895 119.521 1.374 RESID 184 (D): HA 4.457 4.457 4.281 0.176 RESID 184 (D): C 172.168 172.168 175.265 -3.097 RESID 184 (D): CA 54.302 54.302 55.166 -0.864 RESID 184 (D): CB 39.505 39.505 39.683 -0.178 RESID 184 (D): H 7.818 7.818 7.708 0.110 RESID 185 (I): N 118.841 118.841 120.453 -1.612 RESID 185 (I): HA 4.376 4.376 4.508 -0.132 RESID 185 (I): C 172.091 172.091 174.502 -2.411 RESID 185 (I): CA 57.666 57.666 58.937 -1.271 RESID 185 (I): CB 38.908 38.908 39.133 -0.225 RESID 185 (I): H 7.613 7.613 8.340 -0.727 RESID 187 (N): C 172.673 172.673 176.865 -4.192 RESID 187 (N): CA 55.536 55.536 54.727 0.809 RESID 187 (N): CB 37.925 37.925 37.958 -0.033 RESID 188 (T): N 123.644 123.644 115.039 8.605 RESID 188 (T): HA 4.508 4.508 3.983 0.525 RESID 188 (T): C 171.522 171.522 173.583 -2.061 RESID 188 (T): CA 62.363 62.363 64.867 -2.504 RESID 188 (T): CB 68.582 68.582 68.993 -0.410 RESID 188 (T): H 7.279 7.279 8.077 -0.798 RESID 189 (F): N 121.144 121.144 118.332 2.812 RESID 189 (F): HA 5.080 5.080 5.268 -0.188 RESID 189 (F): C 172.260 172.260 174.300 -2.040 RESID 189 (F): CA 56.610 56.610 56.816 -0.206 RESID 189 (F): CB 40.834 40.834 42.949 -2.115 RESID 189 (F): H 8.097 8.097 8.262 -0.165 RESID 190 (Q): N 120.566 120.566 120.047 0.519 RESID 190 (Q): HA 4.622 4.622 4.798 -0.176 RESID 190 (Q): C 171.540 171.540 174.714 -3.174 RESID 190 (Q): CA 54.152 54.152 54.805 -0.653 RESID 190 (Q): CB 31.691 31.691 31.405 0.285 RESID 190 (Q): H 9.314 9.314 9.430 -0.116 RESID 191 (I): N 122.333 122.333 122.444 -0.111 RESID 191 (I): HA 4.997 4.997 5.110 -0.113 RESID 191 (I): C 172.906 172.906 175.393 -2.487 RESID 191 (I): CA 59.643 59.643 58.076 1.567 RESID 191 (I): H 8.624 8.624 8.467 0.157 RESID 192 (D): N 126.308 126.308 129.360 -3.052 RESID 192 (D): HA 5.032 5.032 4.965 0.067 RESID 192 (D): C 172.063 172.063 175.197 -3.134 RESID 192 (D): CA 52.993 52.993 53.064 -0.071 RESID 192 (D): CB 43.177 43.177 42.120 1.056 RESID 192 (D): H 8.843 8.843 8.683 0.160 RESID 193 (V): N 123.579 123.579 124.904 -1.325 RESID 193 (V): HA 4.705 4.705 4.574 0.131 RESID 193 (V): C 171.710 171.710 175.151 -3.441 RESID 193 (V): CA 61.806 61.806 62.320 -0.514 RESID 193 (V): CB 32.648 32.648 32.273 0.375 RESID 193 (V): H 8.972 8.972 8.479 0.493 RESID 194 (M): N 124.621 124.621 123.529 1.092 RESID 194 (M): HA 5.051 5.051 5.158 -0.107 RESID 194 (M): C 171.699 171.699 175.609 -3.910 RESID 194 (M): CA 54.275 54.275 54.363 -0.088 RESID 194 (M): H 9.351 9.351 8.720 0.631 RESID 199 (P): C 174.141 174.141 176.497 -2.356 RESID 199 (P): CA 62.910 62.910 62.584 0.326 RESID 199 (P): CB 31.984 31.984 32.459 -0.475 RESID 200 (L): N 124.333 124.333 119.425 4.908 RESID 200 (L): C 173.978 173.978 176.031 -2.053 RESID 200 (L): CA 55.005 55.005 53.354 1.651 RESID 200 (L): H 8.946 8.946 7.893 1.053 RESID 201 (K): N 119.490 119.490 120.188 -0.698 RESID 201 (K): C 173.812 173.812 177.148 -3.336 RESID 201 (K): CA 55.172 55.172 54.971 0.201 RESID 201 (K): H 6.156 6.156 7.544 -1.388 RESID 202 (D): N 118.769 118.769 122.819 -4.050 RESID 202 (D): C 173.325 173.325 177.270 -3.945 RESID 202 (D): CA 57.083 57.083 56.702 0.381 RESID 202 (D): CB 42.097 42.097 39.862 2.235 RESID 202 (D): H 8.323 8.323 8.792 -0.469 RESID 203 (Y): N 123.912 123.912 114.493 9.419 RESID 203 (Y): HA 4.677 4.677 4.384 0.293 RESID 203 (Y): C 173.865 173.865 175.400 -1.535 RESID 203 (Y): CA 55.428 55.428 57.804 -2.376 RESID 203 (Y): CB 37.311 37.311 37.965 -0.654 RESID 203 (Y): H 6.415 6.415 7.410 -0.995 RESID 204 (Y): N 121.987 121.987 120.707 1.280 RESID 204 (Y): HA 4.325 4.325 4.484 -0.159 RESID 204 (Y): C 174.129 174.129 176.557 -2.428 RESID 204 (Y): CA 55.694 55.694 57.484 -1.790 RESID 204 (Y): CB 37.095 37.095 36.743 0.352 RESID 204 (Y): H 7.017 7.017 7.008 0.009 RESID 205 (T): N 112.182 112.182 116.566 -4.384 RESID 205 (T): C 173.922 173.922 176.231 -2.309 RESID 205 (T): CA 60.143 60.143 61.153 -1.010 RESID 205 (T): CB 71.736 71.736 70.442 1.294 RESID 205 (T): H 9.295 9.295 9.255 0.040 RESID 206 (L): C 176.059 176.059 178.773 -2.714 RESID 206 (L): CA 58.235 58.235 58.809 -0.574 RESID 206 (L): CB 41.167 41.167 41.837 -0.670 RESID 207 (M): N 116.945 116.945 118.230 -1.285 RESID 207 (M): HA 4.014 4.014 3.922 0.092 RESID 207 (M): C 174.892 174.892 178.172 -3.280 RESID 207 (M): CA 58.351 58.351 59.681 -1.331 RESID 207 (M): CB 32.856 32.856 31.896 0.960 RESID 207 (M): H 7.906 7.906 7.984 -0.078 RESID 208 (D): N 119.614 119.614 120.156 -0.542 RESID 208 (D): HA 4.124 4.124 4.298 -0.174 RESID 208 (D): C 175.552 175.552 178.758 -3.206 RESID 208 (D): CA 58.021 58.021 57.418 0.603 RESID 208 (D): CB 40.463 40.463 39.909 0.554 RESID 208 (D): H 8.028 8.028 8.179 -0.151 RESID 209 (I): N 118.640 118.640 119.932 -1.292 RESID 209 (I): HA 3.404 3.404 3.588 -0.184 RESID 209 (I): C 174.173 174.173 177.714 -3.541 RESID 209 (I): CA 64.926 64.926 65.355 -0.429 RESID 209 (I): CB 37.446 37.446 37.614 -0.168 RESID 209 (I): H 7.881 7.881 8.033 -0.152 RESID 210 (A): N 119.732 119.732 122.731 -2.999 RESID 210 (A): HA 4.100 4.100 4.053 0.047 RESID 210 (A): C 176.500 176.500 179.618 -3.118 RESID 210 (A): CA 55.106 55.106 55.193 -0.087 RESID 210 (A): CB 18.765 18.765 18.114 0.651 RESID 210 (A): H 8.095 8.095 8.038 0.057 RESID 211 (Y): N 116.591 116.591 119.993 -3.402 RESID 211 (Y): HA 4.451 4.451 4.200 0.251 RESID 211 (Y): C 176.207 176.207 178.257 -2.050 RESID 211 (Y): CA 60.611 60.611 61.841 -1.230 RESID 211 (Y): CB 38.703 38.703 38.719 -0.016 RESID 211 (Y): H 7.975 7.975 8.422 -0.447 RESID 212 (I): N 121.945 121.945 120.064 1.881 RESID 212 (I): HA 3.301 3.301 3.434 -0.133 RESID 212 (I): C 174.863 174.863 176.967 -2.104 RESID 212 (I): CA 65.063 65.063 64.797 0.266 RESID 212 (I): CB 38.612 38.612 37.882 0.730 RESID 212 (I): H 8.939 8.939 8.646 0.293 RESID 213 (Y): N 114.636 114.636 115.727 -1.091 RESID 213 (Y): HA 4.402 4.402 4.416 -0.014 RESID 213 (Y): C 172.046 172.046 175.456 -3.410 RESID 213 (Y): CA 58.603 58.603 57.622 0.981 RESID 213 (Y): CB 36.358 36.358 37.681 -1.323 RESID 213 (Y): H 7.689 7.689 8.151 -0.462 RESID 214 (T): N 114.063 114.063 114.534 -0.471 RESID 214 (T): HA 3.746 3.746 3.880 -0.134 RESID 214 (T): C 171.109 171.109 174.074 -2.965 RESID 214 (T): CA 62.092 62.092 63.117 -1.025 RESID 214 (T): CB 68.076 68.076 67.545 0.531 RESID 214 (T): H 7.401 7.401 7.523 -0.122 RESID 215 (W): N 122.261 122.261 121.943 0.318 RESID 215 (W): HA 4.943 4.943 4.542 0.401 RESID 215 (W): C 174.798 174.798 176.293 -1.495 RESID 215 (W): CA 57.240 57.240 58.423 -1.183 RESID 215 (W): CB 29.181 29.181 30.224 -1.043 RESID 215 (W): H 8.708 8.708 7.682 1.026 RESID 217 (R): C 171.332 171.332 174.209 -2.877 RESID 217 (R): CA 58.183 58.183 55.458 2.725 RESID 218 (N): N 115.764 115.764 117.793 -2.029 RESID 218 (N): C 171.914 171.914 175.475 -3.561 RESID 218 (N): CA 53.236 53.236 51.961 1.275 RESID 218 (N): CB 37.782 37.782 38.499 -0.717 RESID 218 (N): H 8.391 8.391 7.355 1.036 RESID 219 (G): N 124.764 124.764 115.018 9.746 RESID 219 (G): C 176.892 176.892 172.244 4.648 RESID 219 (G): CA 44.227 44.227 44.562 -0.335 RESID 219 (G): H 7.861 7.861 8.320 -0.459 RESID 220 (P): CA 63.087 63.087 62.517 0.571 RESID 221 (L): N 114.840 114.840 122.943 -8.103 RESID 221 (L): HA 3.850 3.850 4.126 -0.276 RESID 221 (L): CA 53.397 53.397 52.284 1.113 RESID 221 (L): H 8.807 8.807 8.084 0.723 RESID 222 (P): C 173.008 173.008 175.876 -2.868 RESID 222 (P): CA 62.281 62.281 61.832 0.449 RESID 223 (L): N 122.247 122.247 125.605 -3.358 RESID 223 (L): HA 5.058 5.058 5.063 -0.005 RESID 223 (L): C 174.404 174.404 176.403 -1.999 RESID 223 (L): CA 52.670 52.670 53.517 -0.847 RESID 223 (L): CB 44.985 44.985 44.558 0.427 RESID 223 (L): H 8.647 8.647 8.851 -0.204 RESID 224 (K): N 119.916 119.916 119.120 0.796 RESID 224 (K): HA 5.788 5.788 5.733 0.055 RESID 224 (K): C 172.481 172.481 175.493 -3.012 RESID 224 (K): CA 54.000 54.000 54.070 -0.070 RESID 224 (K): H 8.914 8.914 8.913 0.001 RESID 225 (Y): N 116.282 116.282 117.001 -0.719 RESID 225 (Y): HA 5.924 5.924 5.824 0.100 RESID 225 (Y): C 178.853 178.853 172.842 6.011 RESID 225 (Y): CA 55.752 55.752 56.132 -0.380 RESID 225 (Y): CB 41.837 41.837 42.767 -0.930 RESID 225 (Y): H 8.548 8.548 8.387 0.161 RESID 226 (R): N 117.323 117.323 120.456 -3.133 RESID 226 (R): HA 4.808 4.808 4.314 0.494 RESID 226 (R): C 171.322 171.322 173.438 -2.116 RESID 226 (R): CA 53.931 53.931 55.615 -1.685 RESID 226 (R): H 8.700 8.700 8.506 0.194 RESID 227 (V): N 121.121 121.121 117.720 3.401 RESID 227 (V): HA 5.232 5.232 5.659 -0.427 RESID 227 (V): C 177.885 177.885 175.119 2.766 RESID 227 (V): CA 60.325 60.325 59.461 0.864 RESID 227 (V): CB 33.767 33.767 35.180 -1.413 RESID 227 (V): H 8.481 8.481 8.450 0.031 RESID 228 (R): N 123.851 123.851 124.546 -0.695 RESID 228 (R): CA 52.965 52.965 52.504 0.461 RESID 228 (R): H 9.015 9.015 9.097 -0.082 RESID 229 (P): C 174.052 174.052 176.452 -2.400 RESID 229 (P): CA 63.012 63.012 62.670 0.342 RESID 229 (P): CB 32.009 32.009 31.966 0.043 RESID 230 (T): N 115.722 115.722 117.146 -1.424 RESID 230 (T): HA 4.236 4.236 4.478 -0.242 RESID 230 (T): C 171.693 171.693 174.021 -2.328 RESID 230 (T): CA 62.551 62.551 61.361 1.190 RESID 230 (T): CB 69.865 69.865 70.489 -0.624 RESID 230 (T): H 8.073 8.073 8.077 -0.004 N HA C CA CB H RESID 33 (I): -0.100 0.229 -2.217 1.347 0.175 0.112 RESID 34 (L): -16.646 -0.280 -1.798 0.116 -2.821 -0.041 RESID 35 (T): -4.245 0.126 6.853 -0.419 1.167 -0.232 RESID 36 (H): -0.865 -0.005 -1.750 -1.214 0.745 -0.246 RESID 37 (V): -4.044 0.490 -2.208 -0.457 0.698 0.573 RESID 38 (I): -11.051 -0.284 -3.250 -0.619 -7.010 0.353 RESID 39 (E): -0.063 ----- -4.473 -0.809 -2.535 0.119 RESID 40 (G): 7.191 ----- -1.882 -0.034 ----- -0.929 RESID 41 (F): 1.258 -0.048 -2.460 1.079 -2.541 0.423 RESID 42 (V): 0.715 0.014 -2.951 0.041 -0.779 -0.102 RESID 43 (I): 1.434 0.022 -1.465 -0.490 0.028 0.140 RESID 44 (Q): ----- ----- -2.912 -0.484 ----- ----- RESID 45 (E): -0.997 -0.674 -3.011 0.068 -0.227 0.304 RESID 46 (G): 2.238 ----- 6.848 -0.770 ----- 0.326 RESID 47 (A): -0.590 0.034 -3.422 0.458 0.233 0.445 RESID 48 (E): -4.033 0.160 5.378 -0.531 0.620 -0.753 RESID 51 (P): ----- ----- -1.847 0.808 -0.086 ----- RESID 52 (V): -0.815 -0.210 -1.610 1.047 -2.111 -0.099 RESID 53 (G): -1.541 ----- -1.604 0.992 ----- 0.055 RESID 54 (R): 0.638 -0.034 -2.161 -0.521 0.642 -0.006 RESID 55 (S): -2.311 -0.110 -1.414 1.269 -1.192 0.134 RESID 56 (S): 2.494 -0.011 -2.603 0.655 0.035 0.217 RESID 57 (L): -3.869 0.115 -1.939 0.060 -0.044 -0.176 RESID 58 (L): -7.631 -0.026 -2.067 0.731 1.679 -0.222 RESID 59 (V): -4.354 0.002 -3.040 0.200 0.089 0.111 RESID 60 (G): -2.865 ----- -2.657 1.143 ----- 0.477 RESID 61 (N): -1.449 0.106 -3.666 0.347 0.043 -0.215 RESID 62 (L): -3.545 -0.062 -3.620 -2.092 0.467 -0.573 RESID 63 (K): 3.751 0.094 -2.506 -0.402 -0.138 -0.336 RESID 122 (K): 0.917 -0.096 -3.913 -0.190 -0.657 -0.373 RESID 123 (R): 3.676 0.106 -3.891 -2.199 1.149 -0.395 RESID 124 (I): 8.098 -0.309 -2.481 1.997 -1.547 0.870 RESID 125 (I): 9.301 0.408 -2.336 -2.043 0.874 0.079 RESID 126 (T): 1.432 -0.270 -1.711 1.003 -1.149 0.379 RESID 127 (D): -4.131 ----- -2.467 1.106 0.748 -0.463 RESID 128 (D): -1.618 0.017 -2.308 -0.229 0.738 0.686 RESID 129 (E): 0.510 -0.269 -2.200 2.394 -1.869 0.233 RESID 130 (I): 0.039 -0.353 -2.311 -0.354 0.283 -0.355 RESID 131 (I): -1.181 0.037 -2.757 -0.694 -1.890 -0.015 RESID 132 (S): -3.069 -0.070 6.537 -0.622 0.364 -1.103 RESID 133 (L): 5.746 0.073 -0.479 0.098 1.314 0.589 RESID 134 (S): 5.582 -0.006 6.213 0.674 1.322 0.502 RESID 135 (I): -3.686 -0.062 -2.224 -1.886 -0.202 0.203 RESID 136 (E): -1.988 -0.206 -3.211 0.418 0.219 -0.554 RESID 137 (F): 3.448 -0.071 -2.763 -1.423 0.537 -0.177 RESID 138 (F): -15.695 0.225 4.020 -1.721 0.511 0.158 RESID 139 (D): -1.218 -0.204 -3.383 -0.141 3.265 -0.201 RESID 140 (Q): 4.347 -0.361 -3.838 -1.149 0.536 -0.057 RESID 141 (N): 1.560 -0.204 -1.886 0.576 -0.379 0.092 RESID 142 (R): 0.876 -0.318 -2.345 1.303 -1.722 0.163 RESID 143 (L): 2.581 0.217 -0.732 0.660 2.527 -0.279 RESID 144 (D): 4.356 0.311 -1.345 -0.817 0.238 -0.548 RESID 145 (R): 2.826 -0.309 -1.165 1.221 -3.062 -0.135 RESID 146 (K): 0.184 -0.332 -2.960 1.989 -2.694 -0.213 RESID 147 (V): -2.697 0.488 -4.258 -4.859 0.970 -0.610 RESID 148 (N): 4.408 -0.030 -4.844 -2.270 1.025 -0.026 RESID 149 (K): 3.801 0.277 -4.638 -1.931 0.453 0.414 RESID 150 (D): 2.163 0.029 -2.899 -1.239 -0.476 0.072 RESID 151 (K): 1.233 -0.280 -0.718 1.325 -1.401 0.166 RESID 152 (E): -7.602 -0.173 -2.242 -0.522 0.294 -0.468 RESID 153 (K): -4.824 -0.207 -1.770 1.105 -1.385 -0.841 RESID 154 (S): 1.923 0.112 -3.517 -1.466 0.728 -0.331 RESID 155 (K): -0.035 0.202 -2.497 -1.072 0.591 0.376 RESID 156 (E): 4.622 0.196 -1.121 -0.505 1.304 -0.432 RESID 157 (E): 2.814 -0.215 -1.730 0.628 0.106 -0.034 RESID 158 (V): -1.825 -0.067 -1.965 0.419 0.484 0.035 RESID 159 (N): -2.350 -0.070 -2.286 -0.521 -0.999 -0.171 RESID 160 (D): -3.240 -0.083 -3.253 0.825 0.560 -0.256 RESID 161 (K): 1.197 0.503 -3.703 -0.325 1.246 -0.338 RESID 162 (R): ----- ----- -3.730 -0.284 ----- ----- RESID 163 (Y): 0.926 -1.355 -2.927 0.785 -1.914 -1.219 RESID 164 (L): -0.282 1.032 -2.148 -1.644 0.547 -0.755 RESID 165 (R): -3.333 0.168 -0.813 0.202 -0.257 0.577 RESID 167 (P): ----- ----- -2.903 0.134 0.296 ----- RESID 168 (A): -3.150 -0.004 -4.865 -0.141 0.565 -0.465 RESID 169 (A): -5.582 -0.298 -3.683 -0.371 0.435 -0.198 RESID 170 (M): -1.650 -0.673 -3.320 1.361 -0.308 0.303 RESID 171 (T): -0.059 ----- -1.857 0.945 1.994 -0.769 RESID 172 (V): -0.451 -0.146 -2.804 -0.480 -0.630 -0.255 RESID 173 (M): 0.265 0.831 -2.058 0.170 ----- 0.417 RESID 174 (H): 0.324 ----- -2.930 2.376 1.509 0.083 RESID 175 (L): 0.101 -0.113 -2.807 -0.573 0.243 -0.051 RESID 176 (R): -0.303 0.105 -3.037 0.960 -0.169 0.089 RESID 177 (K): 1.070 ----- -1.345 0.480 ----- -0.020 RESID 178 (F): -0.640 0.449 -3.024 -0.193 -0.666 0.816 RESID 179 (L): -4.995 -0.175 -2.879 -1.251 -0.301 -0.512 RESID 180 (R): -1.347 ----- -3.232 0.289 -0.411 -0.330 RESID 181 (S): -2.425 0.131 -3.344 -0.547 0.608 -0.493 RESID 182 (K): -2.794 0.215 -4.236 -1.948 -0.227 -0.174 RESID 183 (M): 0.744 -0.155 -3.562 1.595 1.834 -0.346 RESID 184 (D): 1.374 0.176 -3.097 -0.864 -0.178 0.110 RESID 185 (I): -1.612 -0.132 -2.411 -1.271 -0.225 -0.727 RESID 187 (N): ----- ----- -4.192 0.809 -0.033 ----- RESID 188 (T): 8.605 0.525 -2.061 -2.504 -0.410 -0.798 RESID 189 (F): 2.812 -0.188 -2.040 -0.206 -2.115 -0.165 RESID 190 (Q): 0.519 -0.176 -3.174 -0.653 0.285 -0.116 RESID 191 (I): -0.111 -0.113 -2.487 1.567 ----- 0.157 RESID 192 (D): -3.052 0.067 -3.134 -0.071 1.056 0.160 RESID 193 (V): -1.325 0.131 -3.441 -0.514 0.375 0.493 RESID 194 (M): 1.092 -0.107 -3.910 -0.088 ----- 0.631 RESID 199 (P): ----- ----- -2.356 0.326 -0.475 ----- RESID 200 (L): 4.908 ----- -2.053 1.651 ----- 1.053 RESID 201 (K): -0.698 ----- -3.336 0.201 ----- -1.388 RESID 202 (D): -4.050 ----- -3.945 0.381 2.235 -0.469 RESID 203 (Y): 9.419 0.293 -1.535 -2.376 -0.654 -0.995 RESID 204 (Y): 1.280 -0.159 -2.428 -1.790 0.352 0.009 RESID 205 (T): -4.384 ----- -2.309 -1.010 1.294 0.040 RESID 206 (L): ----- ----- -2.714 -0.574 -0.670 ----- RESID 207 (M): -1.285 0.092 -3.280 -1.331 0.960 -0.078 RESID 208 (D): -0.542 -0.174 -3.206 0.603 0.554 -0.151 RESID 209 (I): -1.292 -0.184 -3.541 -0.429 -0.168 -0.152 RESID 210 (A): -2.999 0.047 -3.118 -0.087 0.651 0.057 RESID 211 (Y): -3.402 0.251 -2.050 -1.230 -0.016 -0.447 RESID 212 (I): 1.881 -0.133 -2.104 0.266 0.730 0.293 RESID 213 (Y): -1.091 -0.014 -3.410 0.981 -1.323 -0.462 RESID 214 (T): -0.471 -0.134 -2.965 -1.025 0.531 -0.122 RESID 215 (W): 0.318 0.401 -1.495 -1.183 -1.043 1.026 RESID 217 (R): ----- ----- -2.877 2.725 ----- ----- RESID 218 (N): -2.029 ----- -3.561 1.275 -0.717 1.036 RESID 219 (G): 9.746 ----- 4.648 -0.335 ----- -0.459 RESID 220 (P): ----- ----- ----- 0.571 ----- ----- RESID 221 (L): -8.103 -0.276 ----- 1.113 ----- 0.723 RESID 222 (P): ----- ----- -2.868 0.449 ----- ----- RESID 223 (L): -3.358 -0.005 -1.999 -0.847 0.427 -0.204 RESID 224 (K): 0.796 0.055 -3.012 -0.070 ----- 0.001 RESID 225 (Y): -0.719 0.100 6.011 -0.380 -0.930 0.161 RESID 226 (R): -3.133 0.494 -2.116 -1.685 ----- 0.194 RESID 227 (V): 3.401 -0.427 2.766 0.864 -1.413 0.031 RESID 228 (R): -0.695 ----- ----- 0.461 ----- -0.082 RESID 229 (P): ----- ----- -2.400 0.342 0.043 ----- RESID 230 (T): -1.424 -0.242 -2.328 1.190 -0.624 -0.004 DATA CS_STAT_INFO N RMS: 4.082 ppm Count: 121 Average Difference: 0.420 +/- 4.077 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 104 Average Difference: 0.016 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 3.087 ppm Count: 129 Average Difference: 2.093 +/- 2.277 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 132 Average Difference: 0.087 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.320 ppm Count: 112 Average Difference: 0.053 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 121 Average Difference: 0.060 +/- 0.454 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 120.277 1.021 RESID 32 (Q): HA 4.377 4.377 4.644 -0.267 RESID 32 (Q): C 172.890 172.890 174.345 -1.455 RESID 32 (Q): CA 55.993 55.993 55.825 0.168 RESID 32 (Q): CB 29.849 29.849 30.358 -0.509 RESID 32 (Q): H 8.505 8.505 8.389 0.116 RESID 33 (I): N 122.786 122.786 124.936 -2.150 RESID 33 (I): HA 4.788 4.788 4.608 0.180 RESID 33 (I): C 173.194 173.194 175.196 -2.002 RESID 33 (I): CA 60.032 60.032 59.219 0.813 RESID 33 (I): CB 38.885 38.885 38.939 -0.054 RESID 33 (I): H 8.161 8.161 8.409 -0.248 RESID 34 (L): N 112.004 112.004 128.607 -16.603 RESID 34 (L): HA 4.680 4.680 4.941 -0.261 RESID 34 (L): C 173.224 173.224 175.107 -1.883 RESID 34 (L): CA 53.839 53.839 53.712 0.127 RESID 34 (L): CB 44.080 44.080 47.023 -2.943 RESID 34 (L): H 9.039 9.039 8.921 0.118 RESID 35 (T): N 117.414 117.414 121.600 -4.186 RESID 35 (T): HA 5.004 5.004 4.858 0.146 RESID 35 (T): C 180.434 180.434 173.658 6.776 RESID 35 (T): CA 62.229 62.229 62.931 -0.702 RESID 35 (T): CB 70.479 70.479 69.188 1.291 RESID 35 (T): H 8.286 8.286 8.503 -0.217 RESID 36 (H): N 125.760 125.760 127.223 -1.463 RESID 36 (H): HA 5.006 5.006 4.916 0.090 RESID 36 (H): C 171.018 171.018 173.497 -2.479 RESID 36 (H): CA 54.205 54.205 55.433 -1.228 RESID 36 (H): CB 34.594 34.594 33.480 1.114 RESID 36 (H): H 9.181 9.181 9.340 -0.159 RESID 37 (V): N 121.504 121.504 125.708 -4.204 RESID 37 (V): HA 5.039 5.039 4.549 0.490 RESID 37 (V): C 173.336 173.336 175.532 -2.196 RESID 37 (V): CA 61.320 61.320 61.783 -0.463 RESID 37 (V): CB 33.434 33.434 32.700 0.733 RESID 37 (V): H 8.694 8.694 8.112 0.582 RESID 38 (I): N 111.643 111.643 122.716 -11.073 RESID 38 (I): HA 4.558 4.558 4.842 -0.284 RESID 38 (I): C 171.603 171.603 174.842 -3.239 RESID 38 (I): CA 58.193 58.193 58.828 -0.635 RESID 38 (I): CB 34.552 34.552 41.555 -7.003 RESID 38 (I): H 9.079 9.079 8.676 0.403 RESID 39 (E): N 125.036 125.036 125.120 -0.084 RESID 39 (E): C 172.668 172.668 177.143 -4.475 RESID 39 (E): CA 57.321 57.321 58.130 -0.809 RESID 39 (E): CB 27.648 27.648 30.186 -2.538 RESID 39 (E): H 9.249 9.249 9.128 0.121 RESID 40 (G): N 119.870 119.870 112.705 7.165 RESID 40 (G): C 171.221 171.221 173.121 -1.900 RESID 40 (G): CA 45.098 45.098 45.137 -0.039 RESID 40 (G): H 7.758 7.758 8.686 -0.928 RESID 41 (F): N 120.695 120.695 119.463 1.232 RESID 41 (F): HA 4.637 4.637 4.710 -0.073 RESID 41 (F): C 171.407 171.407 173.910 -2.503 RESID 41 (F): CA 57.729 57.729 56.595 1.134 RESID 41 (F): CB 39.975 39.975 42.591 -2.616 RESID 41 (F): H 8.261 8.261 7.806 0.455 RESID 42 (V): N 123.787 123.787 123.254 0.533 RESID 42 (V): HA 4.573 4.573 4.577 -0.004 RESID 42 (V): C 172.696 172.696 175.528 -2.832 RESID 42 (V): CA 62.089 62.089 61.788 0.301 RESID 42 (V): CB 31.790 31.790 32.772 -0.982 RESID 42 (V): H 8.413 8.413 8.503 -0.090 RESID 43 (I): N 125.407 125.407 124.160 1.247 RESID 43 (I): HA 4.694 4.694 4.676 0.018 RESID 43 (I): C 172.628 172.628 174.103 -1.475 RESID 43 (I): CA 59.100 59.100 59.416 -0.316 RESID 43 (I): CB 41.084 41.084 41.169 -0.085 RESID 43 (I): H 9.105 9.105 8.911 0.194 RESID 44 (Q): C 171.672 171.672 174.586 -2.914 RESID 44 (Q): CA 54.045 54.045 54.545 -0.500 RESID 45 (E): N 122.954 122.954 123.550 -0.596 RESID 45 (E): HA 4.720 4.720 5.221 -0.501 RESID 45 (E): C 172.051 172.051 175.375 -3.324 RESID 45 (E): CA 54.192 54.192 54.110 0.082 RESID 45 (E): CB 33.970 33.970 34.096 -0.126 RESID 45 (E): H 9.416 9.416 8.947 0.469 RESID 46 (G): N 112.293 112.293 112.167 0.126 RESID 46 (G): C 179.548 179.548 172.644 6.904 RESID 46 (G): CA 44.639 44.639 45.535 -0.896 RESID 46 (G): H 9.171 9.171 8.937 0.234 RESID 47 (A): N 121.103 121.103 125.872 -4.769 RESID 47 (A): HA 4.686 4.686 4.631 0.055 RESID 47 (A): C 173.899 173.899 176.767 -2.868 RESID 47 (A): CA 52.453 52.453 51.309 1.144 RESID 47 (A): CB 20.089 20.089 17.951 2.138 RESID 47 (A): H 8.674 8.674 8.094 0.580 RESID 48 (E): N 116.354 116.354 125.304 -8.950 RESID 48 (E): HA 4.325 4.325 4.484 -0.159 RESID 48 (E): C 179.222 179.222 175.629 3.593 RESID 48 (E): CA 52.544 52.544 54.058 -1.514 RESID 48 (E): CB 30.588 30.588 30.519 0.069 RESID 48 (E): H 7.334 7.334 8.111 -0.777 RESID 51 (P): C 173.468 173.468 177.161 -3.693 RESID 51 (P): CA 63.282 63.282 65.812 -2.530 RESID 51 (P): CB 32.479 32.479 31.021 1.458 RESID 52 (V): N 120.185 120.185 113.979 6.206 RESID 52 (V): HA 4.198 4.198 4.057 0.141 RESID 52 (V): C 174.185 174.185 176.855 -2.670 RESID 52 (V): CA 62.465 62.465 63.287 -0.822 RESID 52 (V): CB 32.332 32.332 32.526 -0.194 RESID 52 (V): H 8.382 8.382 7.643 0.739 RESID 53 (G): N 111.987 111.987 108.067 3.920 RESID 53 (G): C 171.018 171.018 174.812 -3.794 RESID 53 (G): CA 45.096 45.096 45.581 -0.485 RESID 53 (G): H 8.482 8.482 7.773 0.709 RESID 54 (R): N 120.598 120.598 124.056 -3.458 RESID 54 (R): HA 4.374 4.374 4.334 0.040 RESID 54 (R): C 173.702 173.702 177.453 -3.751 RESID 54 (R): CA 56.237 56.237 55.609 0.627 RESID 54 (R): CB 31.165 31.165 28.653 2.512 RESID 54 (R): H 8.354 8.354 7.942 0.412 RESID 55 (S): N 116.951 116.951 116.786 0.165 RESID 55 (S): HA 4.487 4.487 4.506 -0.019 RESID 55 (S): C 172.151 172.151 175.644 -3.493 RESID 55 (S): CA 58.603 58.603 60.938 -2.335 RESID 55 (S): CB 64.023 64.023 63.425 0.598 RESID 55 (S): H 8.433 8.433 8.354 0.079 RESID 56 (S): N 118.366 118.366 118.757 -0.391 RESID 56 (S): HA 4.426 4.426 4.232 0.194 RESID 56 (S): C 171.790 171.790 176.480 -4.690 RESID 56 (S): CA 58.843 58.843 61.002 -2.159 RESID 56 (S): CB 63.886 63.886 62.643 1.243 RESID 56 (S): H 8.479 8.479 8.100 0.379 RESID 57 (L): N 123.132 123.132 122.454 0.678 RESID 57 (L): HA 4.332 4.332 4.174 0.158 RESID 57 (L): C 174.360 174.360 177.500 -3.140 RESID 57 (L): CA 55.644 55.644 57.478 -1.834 RESID 57 (L): CB 42.248 42.248 42.091 0.157 RESID 57 (L): H 8.188 8.188 7.583 0.605 RESID 58 (L): N 121.694 121.694 115.601 6.093 RESID 58 (L): HA 4.269 4.269 4.156 0.113 RESID 58 (L): C 174.447 174.447 178.358 -3.911 RESID 58 (L): CA 55.206 55.206 56.344 -1.139 RESID 58 (L): CB 42.166 42.166 42.050 0.116 RESID 58 (L): H 8.048 8.048 7.632 0.416 RESID 59 (V): N 119.344 119.344 117.647 1.697 RESID 59 (V): HA 4.104 4.104 3.865 0.239 RESID 59 (V): C 173.731 173.731 177.338 -3.607 RESID 59 (V): CA 62.265 62.265 64.904 -2.639 RESID 59 (V): CB 32.578 32.578 32.309 0.268 RESID 59 (V): H 7.869 7.869 7.606 0.263 RESID 60 (G): N 111.310 111.310 108.065 3.245 RESID 60 (G): C 171.100 171.100 173.863 -2.763 RESID 60 (G): CA 45.423 45.423 44.986 0.437 RESID 60 (G): H 8.366 8.366 8.166 0.200 RESID 61 (N): N 118.457 118.457 123.146 -4.689 RESID 61 (N): HA 4.731 4.731 4.607 0.124 RESID 61 (N): C 172.567 172.567 174.847 -2.280 RESID 61 (N): CA 53.239 53.239 53.098 0.141 RESID 61 (N): CB 38.941 38.941 37.392 1.549 RESID 61 (N): H 8.271 8.271 8.250 0.021 RESID 62 (L): N 122.057 122.057 123.542 -1.485 RESID 62 (L): HA 4.338 4.338 4.445 -0.107 RESID 62 (L): C 174.594 174.594 175.651 -1.057 RESID 62 (L): CA 54.709 54.709 54.592 0.117 RESID 62 (L): CB 42.355 42.355 42.748 -0.393 RESID 62 (L): H 8.214 8.214 7.844 0.370 RESID 63 (K): N 120.704 120.704 123.650 -2.946 RESID 63 (K): HA 4.320 4.320 4.824 -0.504 RESID 63 (K): C 174.311 174.311 176.004 -1.693 RESID 63 (K): CA 56.465 56.465 55.847 0.618 RESID 63 (K): CB 32.880 32.880 35.275 -2.395 RESID 63 (K): H 8.235 8.235 8.142 0.093 RESID 122 (K): N 121.246 121.246 121.675 -0.429 RESID 122 (K): HA 4.329 4.329 4.284 0.045 RESID 122 (K): C 173.482 173.482 175.967 -2.485 RESID 122 (K): CA 56.356 56.356 57.053 -0.697 RESID 122 (K): CB 32.790 32.790 31.993 0.797 RESID 122 (K): H 8.210 8.210 8.374 -0.164 RESID 123 (R): N 121.492 121.492 122.892 -1.400 RESID 123 (R): HA 4.328 4.328 4.491 -0.163 RESID 123 (R): C 173.274 173.274 176.209 -2.935 RESID 123 (R): CA 56.241 56.241 54.994 1.247 RESID 123 (R): CB 30.727 30.727 30.918 -0.191 RESID 123 (R): H 8.268 8.268 7.674 0.594 RESID 124 (I): N 121.510 121.510 120.678 0.832 RESID 124 (I): HA 4.177 4.177 3.729 0.448 RESID 124 (I): C 173.010 173.010 177.755 -4.745 RESID 124 (I): CA 60.899 60.899 64.583 -3.684 RESID 124 (I): CB 38.785 38.785 37.856 0.929 RESID 124 (I): H 8.091 8.091 8.558 -0.467 RESID 125 (I): N 124.636 124.636 118.442 6.194 RESID 125 (I): HA 4.351 4.351 3.850 0.501 RESID 125 (I): C 173.127 173.127 177.828 -4.701 RESID 125 (I): CA 60.493 60.493 63.818 -3.325 RESID 125 (I): CB 38.996 38.996 37.454 1.542 RESID 125 (I): H 8.164 8.164 7.969 0.195 RESID 126 (T): N 117.235 117.235 114.888 2.347 RESID 126 (T): HA 4.549 4.549 4.061 0.488 RESID 126 (T): C 172.203 172.203 174.851 -2.648 RESID 126 (T): CA 61.451 61.451 65.771 -4.320 RESID 126 (T): CB 70.441 70.441 68.358 2.083 RESID 126 (T): H 8.284 8.284 7.589 0.695 RESID 127 (D): N 120.162 120.162 117.937 2.225 RESID 127 (D): C 173.340 173.340 176.133 -2.793 RESID 127 (D): CA 55.894 55.894 55.261 0.633 RESID 127 (D): CB 41.182 41.182 40.021 1.161 RESID 127 (D): H 8.372 8.372 7.700 0.672 RESID 128 (D): N 117.409 117.409 118.448 -1.039 RESID 128 (D): HA 4.655 4.655 4.695 -0.040 RESID 128 (D): C 173.399 173.399 175.290 -1.891 RESID 128 (D): CA 54.063 54.063 54.046 0.017 RESID 128 (D): CB 41.032 41.032 40.047 0.985 RESID 128 (D): H 8.304 8.304 7.633 0.671 RESID 129 (E): N 120.471 120.471 120.487 -0.016 RESID 129 (E): HA 4.275 4.275 4.508 -0.233 RESID 129 (E): C 172.748 172.748 175.017 -2.269 RESID 129 (E): CA 57.283 57.283 55.222 2.061 RESID 129 (E): CB 30.685 30.685 32.210 -1.525 RESID 129 (E): H 7.921 7.921 7.290 0.631 RESID 130 (I): N 123.434 123.434 123.393 0.041 RESID 130 (I): HA 4.483 4.483 4.830 -0.347 RESID 130 (I): C 172.738 172.738 175.028 -2.290 RESID 130 (I): CA 59.035 59.035 59.407 -0.372 RESID 130 (I): CB 38.860 38.860 38.590 0.270 RESID 130 (I): H 8.258 8.258 8.615 -0.357 RESID 131 (I): N 126.817 126.817 128.005 -1.188 RESID 131 (I): HA 4.505 4.505 4.464 0.041 RESID 131 (I): C 171.018 171.018 173.778 -2.760 RESID 131 (I): CA 59.216 59.216 59.917 -0.701 RESID 131 (I): CB 40.351 40.351 42.237 -1.886 RESID 131 (I): H 9.205 9.205 9.222 -0.017 RESID 132 (S): N 120.399 120.399 123.443 -3.044 RESID 132 (S): HA 5.168 5.168 5.221 -0.053 RESID 132 (S): C 180.340 180.340 173.778 6.562 RESID 132 (S): CA 55.977 55.977 56.608 -0.631 RESID 132 (S): CB 64.537 64.537 64.127 0.410 RESID 132 (S): H 7.556 7.556 8.646 -1.091 RESID 133 (L): N 126.365 126.365 120.625 5.740 RESID 133 (L): HA 5.478 5.478 5.379 0.099 RESID 133 (L): C 174.150 174.150 174.598 -0.448 RESID 133 (L): CA 54.284 54.284 54.163 0.121 RESID 133 (L): CB 47.364 47.364 46.027 1.337 RESID 133 (L): H 9.606 9.606 8.943 0.663 RESID 134 (S): N 119.299 119.299 113.724 5.575 RESID 134 (S): HA 5.402 5.402 5.413 -0.011 RESID 134 (S): C 179.263 179.263 173.057 6.206 RESID 134 (S): CA 56.521 56.521 55.901 0.620 RESID 134 (S): CB 67.798 67.798 66.571 1.227 RESID 134 (S): H 9.215 9.215 8.662 0.553 RESID 135 (I): N 118.153 118.153 121.865 -3.712 RESID 135 (I): HA 5.059 5.059 5.112 -0.053 RESID 135 (I): C 171.321 171.321 173.521 -2.200 RESID 135 (I): CA 58.382 58.382 60.274 -1.892 RESID 135 (I): CB 41.079 41.079 41.271 -0.192 RESID 135 (I): H 8.849 8.849 8.667 0.182 RESID 136 (E): N 126.001 126.001 128.082 -2.081 RESID 136 (E): HA 4.736 4.736 4.959 -0.223 RESID 136 (E): C 171.027 171.027 174.295 -3.268 RESID 136 (E): CA 54.117 54.117 53.704 0.413 RESID 136 (E): CB 34.044 34.044 33.866 0.178 RESID 136 (E): H 8.108 8.108 8.683 -0.575 RESID 137 (F): N 125.556 125.556 122.120 3.436 RESID 137 (F): HA 3.933 3.933 4.001 -0.068 RESID 137 (F): C 172.214 172.214 174.949 -2.735 RESID 137 (F): CA 56.963 56.963 58.371 -1.408 RESID 137 (F): CB 39.855 39.855 39.348 0.507 RESID 137 (F): H 8.800 8.800 8.907 -0.107 RESID 138 (F): N 112.517 112.517 128.221 -15.704 RESID 138 (F): HA 4.262 4.262 4.032 0.230 RESID 138 (F): C 179.401 179.401 175.423 3.978 RESID 138 (F): CA 57.176 57.176 58.910 -1.734 RESID 138 (F): CB 40.511 40.511 39.975 0.536 RESID 138 (F): H 8.375 8.375 8.249 0.126 RESID 139 (D): N 123.775 123.775 124.373 -0.598 RESID 139 (D): HA 4.174 4.174 4.398 -0.224 RESID 139 (D): C 172.982 172.982 175.973 -2.991 RESID 139 (D): CA 52.794 52.794 52.643 0.151 RESID 139 (D): CB 41.805 41.805 38.419 3.386 RESID 139 (D): H 7.474 7.474 7.632 -0.158 RESID 140 (Q): N 122.811 122.811 119.938 2.873 RESID 140 (Q): HA 3.906 3.906 4.240 -0.334 RESID 140 (Q): C 173.219 173.219 177.160 -3.941 RESID 140 (Q): CA 57.008 57.008 57.977 -0.969 RESID 140 (Q): CB 29.069 29.069 28.988 0.081 RESID 140 (Q): H 8.166 8.166 8.214 -0.048 RESID 141 (N): N 117.783 117.783 116.085 1.698 RESID 141 (N): HA 4.675 4.675 4.845 -0.170 RESID 141 (N): C 172.731 172.731 175.045 -2.314 RESID 141 (N): CA 53.989 53.989 53.619 0.370 RESID 141 (N): CB 38.742 38.742 39.043 -0.301 RESID 141 (N): H 8.400 8.400 8.418 -0.018 RESID 142 (R): N 119.984 119.984 118.575 1.409 RESID 142 (R): HA 4.209 4.209 4.558 -0.349 RESID 142 (R): C 173.887 173.887 176.172 -2.285 RESID 142 (R): CA 56.765 56.765 55.203 1.562 RESID 142 (R): CB 30.337 30.337 31.834 -1.497 RESID 142 (R): H 7.752 7.752 7.480 0.272 RESID 143 (L): N 121.665 121.665 118.625 3.040 RESID 143 (L): HA 4.236 4.236 4.035 0.201 RESID 143 (L): C 174.544 174.544 175.917 -1.373 RESID 143 (L): CA 55.734 55.734 55.500 0.234 RESID 143 (L): CB 42.130 42.130 39.447 2.683 RESID 143 (L): H 8.044 8.044 8.232 -0.188 RESID 144 (D): N 119.957 119.957 117.253 2.704 RESID 144 (D): HA 4.546 4.546 4.205 0.341 RESID 144 (D): C 173.546 173.546 174.646 -1.100 RESID 144 (D): CA 54.542 54.542 55.806 -1.264 RESID 144 (D): CB 41.024 41.024 40.437 0.587 RESID 144 (D): H 8.183 8.183 7.907 0.276 RESID 145 (R): N 120.612 120.612 117.197 3.415 RESID 145 (R): HA 4.298 4.298 4.580 -0.282 RESID 145 (R): C 173.562 173.562 174.651 -1.089 RESID 145 (R): CA 56.344 56.344 54.916 1.428 RESID 145 (R): CB 30.505 30.505 33.418 -2.913 RESID 145 (R): H 8.000 8.000 7.973 0.027 RESID 146 (K): N 121.531 121.531 121.838 -0.307 RESID 146 (K): HA 4.314 4.314 4.570 -0.256 RESID 146 (K): C 173.980 173.980 176.790 -2.810 RESID 146 (K): CA 56.645 56.645 54.639 2.006 RESID 146 (K): CB 32.685 32.685 34.951 -2.266 RESID 146 (K): H 8.265 8.265 8.562 -0.297 RESID 147 (V): N 119.729 119.729 127.058 -7.329 RESID 147 (V): HA 4.107 4.107 3.635 0.472 RESID 147 (V): C 173.039 173.039 177.117 -4.078 RESID 147 (V): CA 62.398 62.398 66.761 -4.363 RESID 147 (V): CB 32.767 32.767 31.823 0.944 RESID 147 (V): H 7.992 7.992 8.845 -0.853 RESID 148 (N): N 121.997 121.997 117.433 4.564 RESID 148 (N): HA 4.718 4.718 4.785 -0.067 RESID 148 (N): C 172.554 172.554 177.326 -4.772 RESID 148 (N): CA 53.229 53.229 55.192 -1.963 RESID 148 (N): CB 39.067 39.067 37.666 1.401 RESID 148 (N): H 8.424 8.424 8.498 -0.074 RESID 149 (K): N 122.015 122.015 119.319 2.696 RESID 149 (K): HA 4.347 4.347 4.110 0.237 RESID 149 (K): C 173.647 173.647 178.160 -4.513 RESID 149 (K): CA 56.874 56.874 58.575 -1.701 RESID 149 (K): CB 32.805 32.805 32.519 0.286 RESID 149 (K): H 8.325 8.325 7.838 0.487 RESID 150 (D): N 120.233 120.233 118.212 2.021 RESID 150 (D): HA 4.577 4.577 4.541 0.036 RESID 150 (D): C 173.697 173.697 176.715 -3.018 RESID 150 (D): CA 54.829 54.829 56.146 -1.317 RESID 150 (D): CB 41.141 41.141 41.635 -0.494 RESID 150 (D): H 8.304 8.304 8.175 0.129 RESID 151 (K): N 120.659 120.659 119.211 1.448 RESID 151 (K): HA 4.252 4.252 4.522 -0.270 RESID 151 (K): C 174.079 174.079 174.882 -0.803 RESID 151 (K): CA 56.884 56.884 55.769 1.115 RESID 151 (K): CB 32.810 32.810 33.974 -1.164 RESID 151 (K): H 8.112 8.112 8.126 -0.014 RESID 152 (E): N 120.662 120.662 127.932 -7.270 RESID 152 (E): HA 4.274 4.274 4.250 0.024 RESID 152 (E): C 173.964 173.964 175.838 -1.874 RESID 152 (E): CA 56.925 56.925 57.363 -0.438 RESID 152 (E): CB 29.986 29.986 29.833 0.153 RESID 152 (E): H 8.307 8.307 8.605 -0.298 RESID 153 (K): N 121.449 121.449 126.474 -5.025 RESID 153 (K): HA 4.318 4.318 4.583 -0.265 RESID 153 (K): C 174.037 174.037 176.047 -2.010 RESID 153 (K): CA 56.577 56.577 55.005 1.572 RESID 153 (K): CB 32.881 32.881 34.683 -1.802 RESID 153 (K): H 8.218 8.218 8.052 0.166 RESID 154 (S): N 116.641 116.641 115.059 1.582 RESID 154 (S): HA 4.441 4.441 4.352 0.089 RESID 154 (S): C 171.925 171.925 175.706 -3.781 RESID 154 (S): CA 58.614 58.614 59.948 -1.334 RESID 154 (S): CB 64.023 64.023 63.332 0.691 RESID 154 (S): H 8.281 8.281 8.530 -0.249 RESID 155 (K): N 122.684 122.684 122.405 0.279 RESID 155 (K): HA 4.316 4.316 4.110 0.206 RESID 155 (K): C 173.751 173.751 176.343 -2.592 RESID 155 (K): CA 56.743 56.743 57.831 -1.088 RESID 155 (K): CB 32.893 32.893 32.379 0.514 RESID 155 (K): H 8.301 8.301 7.937 0.364 RESID 156 (E): N 121.031 121.031 115.512 5.519 RESID 156 (E): HA 4.287 4.287 4.098 0.189 RESID 156 (E): C 173.666 173.666 174.963 -1.297 RESID 156 (E): CA 56.772 56.772 57.323 -0.551 RESID 156 (E): CB 30.159 30.159 27.654 2.505 RESID 156 (E): H 8.336 8.336 8.741 -0.405 RESID 157 (E): N 122.034 122.034 118.725 3.309 RESID 157 (E): HA 4.340 4.340 4.470 -0.130 RESID 157 (E): C 173.624 173.624 175.157 -1.533 RESID 157 (E): CA 56.491 56.491 56.192 0.299 RESID 157 (E): CB 30.342 30.342 30.429 -0.087 RESID 157 (E): H 8.322 8.322 8.416 -0.094 RESID 158 (V): N 120.884 120.884 121.079 -0.195 RESID 158 (V): HA 4.161 4.161 4.263 -0.102 RESID 158 (V): C 172.971 172.971 174.133 -1.162 RESID 158 (V): CA 62.453 62.453 61.776 0.677 RESID 158 (V): CB 32.772 32.772 32.082 0.690 RESID 158 (V): H 8.145 8.145 7.947 0.198 RESID 159 (N): N 122.369 122.369 123.812 -1.443 RESID 159 (N): HA 4.837 4.837 4.935 -0.098 RESID 159 (N): C 171.947 171.947 174.699 -2.752 RESID 159 (N): CA 53.154 53.154 53.267 -0.113 RESID 159 (N): CB 39.298 39.298 40.383 -1.085 RESID 159 (N): H 8.484 8.484 8.566 -0.082 RESID 160 (D): N 121.605 121.605 123.599 -1.994 RESID 160 (D): HA 4.659 4.659 4.733 -0.074 RESID 160 (D): C 172.660 172.660 175.932 -3.272 RESID 160 (D): CA 54.725 54.725 54.839 -0.114 RESID 160 (D): CB 41.617 41.617 41.322 0.295 RESID 160 (D): H 8.429 8.429 8.666 -0.237 RESID 161 (K): N 121.916 121.916 120.323 1.593 RESID 161 (K): HA 4.793 4.793 4.331 0.462 RESID 161 (K): C 172.337 172.337 176.107 -3.770 RESID 161 (K): CA 56.332 56.332 56.333 -0.001 RESID 161 (K): CB 34.504 34.504 33.503 1.001 RESID 161 (K): H 8.014 8.014 8.374 -0.360 RESID 162 (R): C 171.159 171.159 174.975 -3.816 RESID 162 (R): CA 53.416 53.416 53.642 -0.225 RESID 163 (Y): N 120.053 120.053 118.773 1.280 RESID 163 (Y): HA 4.132 4.132 5.373 -1.241 RESID 163 (Y): C 172.009 172.009 174.770 -2.761 RESID 163 (Y): CA 57.862 57.862 56.991 0.871 RESID 163 (Y): CB 39.659 39.659 41.511 -1.852 RESID 163 (Y): H 8.122 8.122 8.991 -0.869 RESID 164 (L): N 120.437 120.437 121.523 -1.086 RESID 164 (L): HA 6.000 6.000 4.888 1.112 RESID 164 (L): C 172.597 172.597 174.509 -1.912 RESID 164 (L): CA 52.695 52.695 54.069 -1.374 RESID 164 (L): CB 46.992 46.992 46.574 0.418 RESID 164 (L): H 8.813 8.813 9.388 -0.575 RESID 165 (R): N 122.353 122.353 125.124 -2.771 RESID 165 (R): HA 5.054 5.054 5.059 -0.005 RESID 165 (R): C 173.555 173.555 174.301 -0.746 RESID 165 (R): CA 55.242 55.242 54.556 0.686 RESID 165 (R): CB 31.586 31.586 31.806 -0.220 RESID 165 (R): H 8.686 8.686 8.228 0.458 RESID 167 (P): C 174.132 174.132 177.019 -2.887 RESID 167 (P): CA 63.273 63.273 63.157 0.116 RESID 167 (P): CB 32.252 32.252 31.968 0.284 RESID 168 (A): N 125.486 125.486 128.587 -3.101 RESID 168 (A): HA 3.884 3.884 3.889 -0.005 RESID 168 (A): C 173.681 173.681 178.564 -4.883 RESID 168 (A): CA 54.670 54.670 54.789 -0.119 RESID 168 (A): CB 19.061 19.061 18.496 0.565 RESID 168 (A): H 8.532 8.532 9.044 -0.512 RESID 169 (A): N 114.049 114.049 119.662 -5.613 RESID 169 (A): HA 3.921 3.921 4.215 -0.294 RESID 169 (A): C 173.817 173.817 177.452 -3.635 RESID 169 (A): CA 52.201 52.201 52.565 -0.364 RESID 169 (A): CB 19.175 19.175 18.754 0.421 RESID 169 (A): H 7.850 7.850 8.029 -0.179 RESID 170 (M): N 117.453 117.453 119.079 -1.626 RESID 170 (M): HA 3.132 3.132 3.749 -0.617 RESID 170 (M): C 171.931 171.931 175.237 -3.306 RESID 170 (M): CA 57.039 57.039 55.650 1.389 RESID 170 (M): CB 33.494 33.494 33.795 -0.301 RESID 170 (M): H 7.336 7.336 7.022 0.314 RESID 171 (T): N 112.924 112.924 112.972 -0.048 RESID 171 (T): C 174.458 174.458 176.311 -1.853 RESID 171 (T): CA 60.449 60.449 59.505 0.944 RESID 171 (T): CB 73.914 73.914 71.925 1.989 RESID 171 (T): H 8.158 8.158 8.889 -0.731 RESID 172 (V): N 121.351 121.351 121.797 -0.446 RESID 172 (V): HA 3.367 3.367 3.512 -0.145 RESID 172 (V): C 174.646 174.646 177.449 -2.803 RESID 172 (V): CA 66.934 66.934 67.412 -0.478 RESID 172 (V): CB 31.002 31.002 31.631 -0.629 RESID 172 (V): H 8.427 8.427 8.682 -0.255 RESID 173 (M): N 119.770 119.770 119.510 0.260 RESID 173 (M): HA 4.716 4.716 3.885 0.831 RESID 173 (M): C 175.761 175.761 177.818 -2.057 RESID 173 (M): CA 59.579 59.579 59.408 0.171 RESID 173 (M): H 8.274 8.274 7.860 0.414 RESID 174 (H): N 118.083 118.083 117.764 0.319 RESID 174 (H): C 175.143 175.143 178.069 -2.926 RESID 174 (H): CA 62.053 62.053 59.707 2.346 RESID 174 (H): CB 31.273 31.273 29.761 1.512 RESID 174 (H): H 7.546 7.546 7.469 0.077 RESID 175 (L): N 120.035 120.035 119.937 0.098 RESID 175 (L): HA 3.972 3.972 4.079 -0.107 RESID 175 (L): C 175.707 175.707 178.511 -2.804 RESID 175 (L): CA 57.665 57.665 58.237 -0.572 RESID 175 (L): CB 41.947 41.947 41.696 0.251 RESID 175 (L): H 8.087 8.087 8.137 -0.050 RESID 176 (R): N 119.522 119.522 119.822 -0.300 RESID 176 (R): HA 3.995 3.995 3.887 0.108 RESID 176 (R): C 175.173 175.173 178.209 -3.036 RESID 176 (R): CA 61.000 61.000 60.039 0.961 RESID 176 (R): CB 29.818 29.818 29.985 -0.168 RESID 176 (R): H 8.862 8.862 8.769 0.093 RESID 177 (K): N 118.824 118.824 117.747 1.077 RESID 177 (K): C 176.972 176.972 178.320 -1.348 RESID 177 (K): CA 60.238 60.238 59.757 0.481 RESID 177 (K): H 7.871 7.871 7.889 -0.018 RESID 178 (F): N 120.229 120.229 120.870 -0.641 RESID 178 (F): HA 4.563 4.563 4.134 0.429 RESID 178 (F): C 173.298 173.298 176.331 -3.033 RESID 178 (F): CA 60.877 60.877 61.067 -0.190 RESID 178 (F): CB 38.358 38.358 39.022 -0.664 RESID 178 (F): H 8.225 8.225 7.408 0.817 RESID 179 (L): N 116.477 116.477 121.478 -5.001 RESID 179 (L): HA 3.187 3.187 3.359 -0.172 RESID 179 (L): C 175.555 175.555 178.432 -2.877 RESID 179 (L): CA 57.350 57.350 58.597 -1.247 RESID 179 (L): CB 40.749 40.749 41.049 -0.300 RESID 179 (L): H 8.278 8.278 8.789 -0.511 RESID 180 (R): N 117.566 117.566 118.919 -1.353 RESID 180 (R): C 175.397 175.397 178.630 -3.233 RESID 180 (R): CA 60.099 60.099 59.811 0.288 RESID 180 (R): CB 29.593 29.593 30.004 -0.411 RESID 180 (R): H 8.313 8.313 8.642 -0.329 RESID 181 (S): N 111.700 111.700 114.132 -2.432 RESID 181 (S): HA 4.308 4.308 4.178 0.130 RESID 181 (S): C 173.386 173.386 176.734 -3.348 RESID 181 (S): CA 60.568 60.568 61.119 -0.551 RESID 181 (S): CB 63.358 63.358 62.758 0.600 RESID 181 (S): H 7.459 7.459 7.956 -0.497 RESID 182 (K): N 120.559 120.559 123.370 -2.811 RESID 182 (K): HA 4.023 4.023 3.807 0.216 RESID 182 (K): C 174.415 174.415 178.651 -4.236 RESID 182 (K): CA 56.469 56.469 58.414 -1.946 RESID 182 (K): CB 31.555 31.555 31.776 -0.221 RESID 182 (K): H 7.874 7.874 8.058 -0.184 RESID 183 (M): N 114.521 114.521 113.775 0.746 RESID 183 (M): HA 4.367 4.367 4.520 -0.153 RESID 183 (M): C 171.827 171.827 175.391 -3.564 RESID 183 (M): CA 54.994 54.994 53.401 1.593 RESID 183 (M): CB 33.545 33.545 31.708 1.837 RESID 183 (M): H 7.544 7.544 7.888 -0.344 RESID 184 (D): N 120.895 120.895 119.515 1.380 RESID 184 (D): HA 4.457 4.457 4.281 0.176 RESID 184 (D): C 172.168 172.168 175.265 -3.097 RESID 184 (D): CA 54.302 54.302 55.165 -0.863 RESID 184 (D): CB 39.505 39.505 39.683 -0.178 RESID 184 (D): H 7.818 7.818 7.708 0.110 RESID 185 (I): N 118.841 118.841 120.444 -1.603 RESID 185 (I): HA 4.376 4.376 4.508 -0.132 RESID 185 (I): C 172.091 172.091 174.501 -2.410 RESID 185 (I): CA 57.666 57.666 58.938 -1.272 RESID 185 (I): CB 38.908 38.908 39.130 -0.222 RESID 185 (I): H 7.613 7.613 8.336 -0.723 RESID 187 (N): C 172.673 172.673 176.865 -4.192 RESID 187 (N): CA 55.536 55.536 54.728 0.808 RESID 187 (N): CB 37.925 37.925 37.957 -0.032 RESID 188 (T): N 123.644 123.644 115.038 8.606 RESID 188 (T): HA 4.508 4.508 3.983 0.525 RESID 188 (T): C 171.522 171.522 173.582 -2.060 RESID 188 (T): CA 62.363 62.363 64.866 -2.503 RESID 188 (T): CB 68.582 68.582 68.992 -0.410 RESID 188 (T): H 7.279 7.279 8.076 -0.797 RESID 189 (F): N 121.144 121.144 118.335 2.809 RESID 189 (F): HA 5.080 5.080 5.268 -0.188 RESID 189 (F): C 172.260 172.260 174.301 -2.041 RESID 189 (F): CA 56.610 56.610 56.813 -0.203 RESID 189 (F): CB 40.834 40.834 42.948 -2.114 RESID 189 (F): H 8.097 8.097 8.259 -0.162 RESID 190 (Q): N 120.566 120.566 120.048 0.518 RESID 190 (Q): HA 4.622 4.622 4.796 -0.174 RESID 190 (Q): C 171.540 171.540 174.714 -3.174 RESID 190 (Q): CA 54.152 54.152 54.809 -0.657 RESID 190 (Q): CB 31.691 31.691 31.396 0.295 RESID 190 (Q): H 9.314 9.314 9.430 -0.116 RESID 191 (I): N 122.333 122.333 122.450 -0.117 RESID 191 (I): HA 4.997 4.997 5.108 -0.111 RESID 191 (I): C 172.906 172.906 175.391 -2.485 RESID 191 (I): CA 59.643 59.643 58.076 1.567 RESID 191 (I): H 8.624 8.624 8.466 0.158 RESID 192 (D): N 126.308 126.308 129.359 -3.051 RESID 192 (D): HA 5.032 5.032 4.964 0.068 RESID 192 (D): C 172.063 172.063 175.195 -3.132 RESID 192 (D): CA 52.993 52.993 53.065 -0.072 RESID 192 (D): CB 43.177 43.177 42.121 1.056 RESID 192 (D): H 8.843 8.843 8.681 0.162 RESID 193 (V): N 123.579 123.579 124.902 -1.323 RESID 193 (V): HA 4.705 4.705 4.573 0.132 RESID 193 (V): C 171.710 171.710 175.149 -3.439 RESID 193 (V): CA 61.806 61.806 62.317 -0.511 RESID 193 (V): CB 32.648 32.648 32.274 0.374 RESID 193 (V): H 8.972 8.972 8.478 0.494 RESID 194 (M): N 124.621 124.621 123.528 1.093 RESID 194 (M): HA 5.051 5.051 5.157 -0.106 RESID 194 (M): C 171.699 171.699 175.609 -3.910 RESID 194 (M): CA 54.275 54.275 54.363 -0.088 RESID 194 (M): H 9.351 9.351 8.722 0.629 RESID 199 (P): C 174.141 174.141 176.496 -2.355 RESID 199 (P): CA 62.910 62.910 62.586 0.324 RESID 199 (P): CB 31.984 31.984 32.458 -0.474 RESID 200 (L): N 124.333 124.333 119.427 4.906 RESID 200 (L): C 173.978 173.978 176.033 -2.055 RESID 200 (L): CA 55.005 55.005 53.352 1.653 RESID 200 (L): H 8.946 8.946 7.893 1.053 RESID 201 (K): N 119.490 119.490 120.191 -0.701 RESID 201 (K): C 173.812 173.812 177.147 -3.335 RESID 201 (K): CA 55.172 55.172 54.969 0.203 RESID 201 (K): H 6.156 6.156 7.544 -1.388 RESID 202 (D): N 118.769 118.769 122.819 -4.050 RESID 202 (D): C 173.325 173.325 177.269 -3.944 RESID 202 (D): CA 57.083 57.083 56.703 0.380 RESID 202 (D): CB 42.097 42.097 39.862 2.235 RESID 202 (D): H 8.323 8.323 8.791 -0.468 RESID 203 (Y): N 123.912 123.912 114.482 9.430 RESID 203 (Y): HA 4.677 4.677 4.385 0.292 RESID 203 (Y): C 173.865 173.865 175.398 -1.533 RESID 203 (Y): CA 55.428 55.428 57.797 -2.369 RESID 203 (Y): CB 37.311 37.311 37.965 -0.653 RESID 203 (Y): H 6.415 6.415 7.409 -0.994 RESID 204 (Y): N 121.987 121.987 120.708 1.279 RESID 204 (Y): HA 4.325 4.325 4.484 -0.159 RESID 204 (Y): C 174.129 174.129 176.553 -2.424 RESID 204 (Y): CA 55.694 55.694 57.482 -1.788 RESID 204 (Y): CB 37.095 37.095 36.747 0.348 RESID 204 (Y): H 7.017 7.017 7.007 0.010 RESID 205 (T): N 112.182 112.182 116.557 -4.375 RESID 205 (T): C 173.922 173.922 176.228 -2.306 RESID 205 (T): CA 60.143 60.143 61.139 -0.995 RESID 205 (T): CB 71.736 71.736 70.442 1.294 RESID 205 (T): H 9.295 9.295 9.251 0.044 RESID 206 (L): C 176.059 176.059 178.770 -2.711 RESID 206 (L): CA 58.235 58.235 58.803 -0.568 RESID 206 (L): CB 41.167 41.167 41.834 -0.667 RESID 207 (M): N 116.945 116.945 118.234 -1.289 RESID 207 (M): HA 4.014 4.014 3.918 0.096 RESID 207 (M): C 174.892 174.892 178.170 -3.278 RESID 207 (M): CA 58.351 58.351 59.680 -1.329 RESID 207 (M): CB 32.856 32.856 31.893 0.963 RESID 207 (M): H 7.906 7.906 7.981 -0.075 RESID 208 (D): N 119.614 119.614 120.147 -0.533 RESID 208 (D): HA 4.124 4.124 4.296 -0.172 RESID 208 (D): C 175.552 175.552 178.756 -3.204 RESID 208 (D): CA 58.021 58.021 57.415 0.606 RESID 208 (D): CB 40.463 40.463 39.908 0.555 RESID 208 (D): H 8.028 8.028 8.177 -0.149 RESID 209 (I): N 118.640 118.640 119.929 -1.289 RESID 209 (I): HA 3.404 3.404 3.586 -0.182 RESID 209 (I): C 174.173 174.173 177.710 -3.537 RESID 209 (I): CA 64.926 64.926 65.351 -0.425 RESID 209 (I): CB 37.446 37.446 37.612 -0.166 RESID 209 (I): H 7.881 7.881 8.032 -0.151 RESID 210 (A): N 119.732 119.732 122.730 -2.998 RESID 210 (A): HA 4.100 4.100 4.049 0.051 RESID 210 (A): C 176.500 176.500 179.615 -3.115 RESID 210 (A): CA 55.106 55.106 55.190 -0.084 RESID 210 (A): CB 18.765 18.765 18.110 0.655 RESID 210 (A): H 8.095 8.095 8.036 0.059 RESID 211 (Y): N 116.591 116.591 119.990 -3.399 RESID 211 (Y): HA 4.451 4.451 4.198 0.253 RESID 211 (Y): C 176.207 176.207 178.255 -2.048 RESID 211 (Y): CA 60.611 60.611 61.841 -1.230 RESID 211 (Y): CB 38.703 38.703 38.716 -0.013 RESID 211 (Y): H 7.975 7.975 8.418 -0.443 RESID 212 (I): N 121.945 121.945 120.060 1.885 RESID 212 (I): HA 3.301 3.301 3.433 -0.132 RESID 212 (I): C 174.863 174.863 176.966 -2.103 RESID 212 (I): CA 65.063 65.063 64.797 0.266 RESID 212 (I): CB 38.612 38.612 37.881 0.731 RESID 212 (I): H 8.939 8.939 8.705 0.234 RESID 213 (Y): N 114.636 114.636 115.729 -1.093 RESID 213 (Y): HA 4.402 4.402 4.414 -0.012 RESID 213 (Y): C 172.046 172.046 175.455 -3.409 RESID 213 (Y): CA 58.603 58.603 57.625 0.978 RESID 213 (Y): CB 36.358 36.358 37.674 -1.316 RESID 213 (Y): H 7.689 7.689 8.149 -0.460 RESID 214 (T): N 114.063 114.063 114.533 -0.470 RESID 214 (T): HA 3.746 3.746 3.878 -0.132 RESID 214 (T): C 171.109 171.109 174.072 -2.963 RESID 214 (T): CA 62.092 62.092 63.117 -1.025 RESID 214 (T): CB 68.076 68.076 67.544 0.532 RESID 214 (T): H 7.401 7.401 7.522 -0.121 RESID 215 (W): N 122.261 122.261 121.939 0.322 RESID 215 (W): HA 4.943 4.943 4.539 0.404 RESID 215 (W): C 174.798 174.798 176.278 -1.480 RESID 215 (W): CA 57.240 57.240 58.418 -1.178 RESID 215 (W): CB 29.181 29.181 30.222 -1.041 RESID 215 (W): H 8.708 8.708 7.679 1.029 RESID 217 (R): C 171.332 171.332 174.252 -2.920 RESID 217 (R): CA 58.183 58.183 55.445 2.738 RESID 218 (N): N 115.764 115.764 117.896 -2.132 RESID 218 (N): C 171.914 171.914 175.282 -3.368 RESID 218 (N): CA 53.236 53.236 52.042 1.194 RESID 218 (N): CB 37.782 37.782 38.398 -0.615 RESID 218 (N): H 8.391 8.391 7.501 0.890 RESID 219 (G): N 124.764 124.764 113.513 11.251 RESID 219 (G): C 176.892 176.892 172.256 4.636 RESID 219 (G): CA 44.227 44.227 44.397 -0.170 RESID 219 (G): H 7.861 7.861 7.883 -0.022 RESID 220 (P): CA 63.087 63.087 62.481 0.606 RESID 221 (L): N 114.840 114.840 122.948 -8.108 RESID 221 (L): HA 3.850 3.850 4.119 -0.269 RESID 221 (L): CA 53.397 53.397 52.287 1.110 RESID 221 (L): H 8.807 8.807 8.077 0.730 RESID 222 (P): C 173.008 173.008 175.883 -2.875 RESID 222 (P): CA 62.281 62.281 61.827 0.454 RESID 223 (L): N 122.247 122.247 125.601 -3.354 RESID 223 (L): HA 5.058 5.058 5.065 -0.007 RESID 223 (L): C 174.404 174.404 176.401 -1.997 RESID 223 (L): CA 52.670 52.670 53.518 -0.848 RESID 223 (L): CB 44.985 44.985 44.566 0.419 RESID 223 (L): H 8.647 8.647 8.860 -0.213 RESID 224 (K): N 119.916 119.916 119.107 0.809 RESID 224 (K): HA 5.788 5.788 5.736 0.052 RESID 224 (K): C 172.481 172.481 175.493 -3.012 RESID 224 (K): CA 54.000 54.000 54.064 -0.064 RESID 224 (K): H 8.914 8.914 8.913 0.001 RESID 225 (Y): N 116.282 116.282 117.014 -0.732 RESID 225 (Y): HA 5.924 5.924 5.823 0.101 RESID 225 (Y): C 178.853 178.853 172.836 6.017 RESID 225 (Y): CA 55.752 55.752 56.133 -0.381 RESID 225 (Y): CB 41.837 41.837 42.757 -0.920 RESID 225 (Y): H 8.548 8.548 8.347 0.201 RESID 226 (R): N 117.323 117.323 120.447 -3.124 RESID 226 (R): HA 4.808 4.808 4.317 0.491 RESID 226 (R): C 171.322 171.322 173.442 -2.120 RESID 226 (R): CA 53.931 53.931 55.617 -1.687 RESID 226 (R): H 8.700 8.700 8.499 0.201 RESID 227 (V): N 121.121 121.121 117.736 3.385 RESID 227 (V): HA 5.232 5.232 5.656 -0.424 RESID 227 (V): C 177.885 177.885 175.122 2.763 RESID 227 (V): CA 60.325 60.325 59.468 0.857 RESID 227 (V): CB 33.767 33.767 35.165 -1.398 RESID 227 (V): H 8.481 8.481 8.438 0.043 RESID 228 (R): N 123.851 123.851 124.556 -0.705 RESID 228 (R): CA 52.965 52.965 52.505 0.460 RESID 228 (R): H 9.015 9.015 9.092 -0.077 RESID 229 (P): C 174.052 174.052 176.451 -2.399 RESID 229 (P): CA 63.012 63.012 62.669 0.344 RESID 229 (P): CB 32.009 32.009 31.965 0.044 RESID 230 (T): N 115.722 115.722 117.148 -1.426 RESID 230 (T): HA 4.236 4.236 4.477 -0.241 RESID 230 (T): C 171.693 171.693 174.021 -2.328 RESID 230 (T): CA 62.551 62.551 61.365 1.186 RESID 230 (T): CB 69.865 69.865 70.486 -0.621 RESID 230 (T): H 8.073 8.073 8.075 -0.002 N HA C CA CB H RESID 33 (I): -2.150 0.180 -2.002 0.813 -0.054 -0.248 RESID 34 (L): -16.603 -0.261 -1.883 0.127 -2.943 0.118 RESID 35 (T): -4.186 0.146 6.776 -0.702 1.291 -0.217 RESID 36 (H): -1.463 0.090 -2.479 -1.228 1.114 -0.159 RESID 37 (V): -4.204 0.490 -2.196 -0.463 0.733 0.582 RESID 38 (I): -11.073 -0.284 -3.239 -0.635 -7.003 0.403 RESID 39 (E): -0.084 ----- -4.475 -0.809 -2.538 0.121 RESID 40 (G): 7.165 ----- -1.900 -0.039 ----- -0.928 RESID 41 (F): 1.232 -0.073 -2.503 1.134 -2.616 0.455 RESID 42 (V): 0.533 -0.004 -2.832 0.301 -0.982 -0.090 RESID 43 (I): 1.247 0.018 -1.475 -0.316 -0.085 0.194 RESID 44 (Q): ----- ----- -2.914 -0.500 ----- ----- RESID 45 (E): -0.596 -0.501 -3.324 0.082 -0.126 0.469 RESID 46 (G): 0.126 ----- 6.904 -0.896 ----- 0.234 RESID 47 (A): -4.769 0.055 -2.868 1.144 2.138 0.580 RESID 48 (E): -8.950 -0.159 3.593 -1.514 0.069 -0.777 RESID 51 (P): ----- ----- -3.693 -2.530 1.458 ----- RESID 52 (V): 6.206 0.141 -2.670 -0.822 -0.194 0.739 RESID 53 (G): 3.920 ----- -3.794 -0.485 ----- 0.709 RESID 54 (R): -3.458 0.040 -3.751 0.627 2.512 0.412 RESID 55 (S): 0.165 -0.019 -3.493 -2.335 0.598 0.079 RESID 56 (S): -0.391 0.194 -4.690 -2.159 1.243 0.379 RESID 57 (L): 0.678 0.158 -3.140 -1.834 0.157 0.605 RESID 58 (L): 6.093 0.113 -3.911 -1.139 0.116 0.416 RESID 59 (V): 1.697 0.239 -3.607 -2.639 0.268 0.263 RESID 60 (G): 3.245 ----- -2.763 0.437 ----- 0.200 RESID 61 (N): -4.689 0.124 -2.280 0.141 1.549 0.021 RESID 62 (L): -1.485 -0.107 -1.057 0.117 -0.393 0.370 RESID 63 (K): -2.946 -0.504 -1.693 0.618 -2.395 0.093 RESID 122 (K): -0.429 0.045 -2.485 -0.697 0.797 -0.164 RESID 123 (R): -1.400 -0.163 -2.935 1.247 -0.191 0.594 RESID 124 (I): 0.832 0.448 -4.745 -3.684 0.929 -0.467 RESID 125 (I): 6.194 0.501 -4.701 -3.325 1.542 0.195 RESID 126 (T): 2.347 0.488 -2.648 -4.320 2.083 0.695 RESID 127 (D): 2.225 ----- -2.793 0.633 1.161 0.672 RESID 128 (D): -1.039 -0.040 -1.891 0.017 0.985 0.671 RESID 129 (E): -0.016 -0.233 -2.269 2.061 -1.525 0.631 RESID 130 (I): 0.041 -0.347 -2.290 -0.372 0.270 -0.357 RESID 131 (I): -1.188 0.041 -2.760 -0.701 -1.886 -0.017 RESID 132 (S): -3.044 -0.053 6.562 -0.631 0.410 -1.091 RESID 133 (L): 5.740 0.099 -0.448 0.121 1.337 0.663 RESID 134 (S): 5.575 -0.011 6.206 0.620 1.227 0.553 RESID 135 (I): -3.712 -0.053 -2.200 -1.892 -0.192 0.182 RESID 136 (E): -2.081 -0.223 -3.268 0.413 0.178 -0.575 RESID 137 (F): 3.436 -0.068 -2.735 -1.408 0.507 -0.107 RESID 138 (F): -15.704 0.230 3.978 -1.734 0.536 0.126 RESID 139 (D): -0.598 -0.224 -2.991 0.151 3.386 -0.158 RESID 140 (Q): 2.873 -0.334 -3.941 -0.969 0.081 -0.048 RESID 141 (N): 1.698 -0.170 -2.314 0.370 -0.301 -0.018 RESID 142 (R): 1.409 -0.349 -2.285 1.562 -1.497 0.272 RESID 143 (L): 3.040 0.201 -1.373 0.234 2.683 -0.188 RESID 144 (D): 2.704 0.341 -1.100 -1.264 0.587 0.276 RESID 145 (R): 3.415 -0.282 -1.089 1.428 -2.913 0.027 RESID 146 (K): -0.307 -0.256 -2.810 2.006 -2.266 -0.297 RESID 147 (V): -7.329 0.472 -4.078 -4.363 0.944 -0.853 RESID 148 (N): 4.564 -0.067 -4.772 -1.963 1.401 -0.074 RESID 149 (K): 2.696 0.237 -4.513 -1.701 0.286 0.487 RESID 150 (D): 2.021 0.036 -3.018 -1.317 -0.494 0.129 RESID 151 (K): 1.448 -0.270 -0.803 1.115 -1.164 -0.014 RESID 152 (E): -7.270 0.024 -1.874 -0.438 0.153 -0.298 RESID 153 (K): -5.025 -0.265 -2.010 1.572 -1.802 0.166 RESID 154 (S): 1.582 0.089 -3.781 -1.334 0.691 -0.249 RESID 155 (K): 0.279 0.206 -2.592 -1.088 0.514 0.364 RESID 156 (E): 5.519 0.189 -1.297 -0.551 2.505 -0.405 RESID 157 (E): 3.309 -0.130 -1.533 0.299 -0.087 -0.094 RESID 158 (V): -0.195 -0.102 -1.162 0.677 0.690 0.198 RESID 159 (N): -1.443 -0.098 -2.752 -0.113 -1.085 -0.082 RESID 160 (D): -1.994 -0.074 -3.272 -0.114 0.295 -0.237 RESID 161 (K): 1.593 0.462 -3.770 -0.001 1.001 -0.360 RESID 162 (R): ----- ----- -3.816 -0.225 ----- ----- RESID 163 (Y): 1.280 -1.241 -2.761 0.871 -1.852 -0.869 RESID 164 (L): -1.086 1.112 -1.912 -1.374 0.418 -0.575 RESID 165 (R): -2.771 -0.005 -0.746 0.686 -0.220 0.458 RESID 167 (P): ----- ----- -2.887 0.116 0.284 ----- RESID 168 (A): -3.101 -0.005 -4.883 -0.119 0.565 -0.512 RESID 169 (A): -5.613 -0.294 -3.635 -0.364 0.421 -0.179 RESID 170 (M): -1.626 -0.617 -3.306 1.389 -0.301 0.314 RESID 171 (T): -0.048 ----- -1.853 0.944 1.989 -0.731 RESID 172 (V): -0.446 -0.145 -2.803 -0.478 -0.629 -0.255 RESID 173 (M): 0.260 0.831 -2.057 0.171 ----- 0.414 RESID 174 (H): 0.319 ----- -2.926 2.346 1.512 0.077 RESID 175 (L): 0.098 -0.107 -2.804 -0.572 0.251 -0.050 RESID 176 (R): -0.300 0.108 -3.036 0.961 -0.168 0.093 RESID 177 (K): 1.077 ----- -1.348 0.481 ----- -0.018 RESID 178 (F): -0.641 0.429 -3.033 -0.190 -0.664 0.817 RESID 179 (L): -5.001 -0.172 -2.877 -1.247 -0.300 -0.511 RESID 180 (R): -1.353 ----- -3.233 0.288 -0.411 -0.329 RESID 181 (S): -2.432 0.130 -3.348 -0.551 0.600 -0.497 RESID 182 (K): -2.811 0.216 -4.236 -1.946 -0.221 -0.184 RESID 183 (M): 0.746 -0.153 -3.564 1.593 1.837 -0.344 RESID 184 (D): 1.380 0.176 -3.097 -0.863 -0.178 0.110 RESID 185 (I): -1.603 -0.132 -2.410 -1.272 -0.222 -0.723 RESID 187 (N): ----- ----- -4.192 0.808 -0.032 ----- RESID 188 (T): 8.606 0.525 -2.060 -2.503 -0.410 -0.797 RESID 189 (F): 2.809 -0.188 -2.041 -0.203 -2.114 -0.162 RESID 190 (Q): 0.518 -0.174 -3.174 -0.657 0.295 -0.116 RESID 191 (I): -0.117 -0.111 -2.485 1.567 ----- 0.158 RESID 192 (D): -3.051 0.068 -3.132 -0.072 1.056 0.162 RESID 193 (V): -1.323 0.132 -3.439 -0.511 0.374 0.494 RESID 194 (M): 1.093 -0.106 -3.910 -0.088 ----- 0.629 RESID 199 (P): ----- ----- -2.355 0.324 -0.474 ----- RESID 200 (L): 4.906 ----- -2.055 1.653 ----- 1.053 RESID 201 (K): -0.701 ----- -3.335 0.203 ----- -1.388 RESID 202 (D): -4.050 ----- -3.944 0.380 2.235 -0.468 RESID 203 (Y): 9.430 0.292 -1.533 -2.369 -0.653 -0.994 RESID 204 (Y): 1.279 -0.159 -2.424 -1.788 0.348 0.010 RESID 205 (T): -4.375 ----- -2.306 -0.995 1.294 0.044 RESID 206 (L): ----- ----- -2.711 -0.568 -0.667 ----- RESID 207 (M): -1.289 0.096 -3.278 -1.329 0.963 -0.075 RESID 208 (D): -0.533 -0.172 -3.204 0.606 0.555 -0.149 RESID 209 (I): -1.289 -0.182 -3.537 -0.425 -0.166 -0.151 RESID 210 (A): -2.998 0.051 -3.115 -0.084 0.655 0.059 RESID 211 (Y): -3.399 0.253 -2.048 -1.230 -0.013 -0.443 RESID 212 (I): 1.885 -0.132 -2.103 0.266 0.731 0.234 RESID 213 (Y): -1.093 -0.012 -3.409 0.978 -1.316 -0.460 RESID 214 (T): -0.470 -0.132 -2.963 -1.025 0.532 -0.121 RESID 215 (W): 0.322 0.404 -1.480 -1.178 -1.041 1.029 RESID 217 (R): ----- ----- -2.920 2.738 ----- ----- RESID 218 (N): -2.132 ----- -3.368 1.194 -0.615 0.890 RESID 219 (G): 11.251 ----- 4.636 -0.170 ----- -0.022 RESID 220 (P): ----- ----- ----- 0.606 ----- ----- RESID 221 (L): -8.108 -0.269 ----- 1.110 ----- 0.730 RESID 222 (P): ----- ----- -2.875 0.454 ----- ----- RESID 223 (L): -3.354 -0.007 -1.997 -0.848 0.419 -0.213 RESID 224 (K): 0.809 0.052 -3.012 -0.064 ----- 0.001 RESID 225 (Y): -0.732 0.101 6.017 -0.381 -0.920 0.201 RESID 226 (R): -3.124 0.491 -2.120 -1.687 ----- 0.201 RESID 227 (V): 3.385 -0.424 2.763 0.857 -1.398 0.043 RESID 228 (R): -0.705 ----- ----- 0.460 ----- -0.077 RESID 229 (P): ----- ----- -2.399 0.344 0.044 ----- RESID 230 (T): -1.426 -0.241 -2.328 1.186 -0.621 -0.002 DATA CS_STAT_INFO N RMS: 4.089 ppm Count: 121 Average Difference: 0.360 +/- 4.090 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 104 Average Difference: -0.004 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 3.159 ppm Count: 129 Average Difference: 2.200 +/- 2.276 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 132 Average Difference: 0.277 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 112 Average Difference: -0.062 +/- 1.376 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 121 Average Difference: -0.022 +/- 0.457 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 119.391 1.907 RESID 32 (Q): HA 4.377 4.377 4.513 -0.136 RESID 32 (Q): C 172.890 172.890 175.315 -2.425 RESID 32 (Q): CA 55.993 55.993 55.709 0.284 RESID 32 (Q): CB 29.849 29.849 30.599 -0.750 RESID 32 (Q): H 8.505 8.505 8.281 0.224 RESID 33 (I): N 122.786 122.786 121.053 1.733 RESID 33 (I): HA 4.788 4.788 4.709 0.079 RESID 33 (I): C 173.194 173.194 175.434 -2.240 RESID 33 (I): CA 60.032 60.032 60.327 -0.295 RESID 33 (I): CB 38.885 38.885 39.407 -0.522 RESID 33 (I): H 8.161 8.161 7.644 0.517 RESID 34 (L): N 112.004 112.004 126.241 -14.237 RESID 34 (L): HA 4.680 4.680 5.039 -0.359 RESID 34 (L): C 173.224 173.224 175.739 -2.515 RESID 34 (L): CA 53.839 53.839 53.138 0.701 RESID 34 (L): CB 44.080 44.080 44.849 -0.769 RESID 34 (L): H 9.039 9.039 8.908 0.131 RESID 35 (T): N 117.414 117.414 117.833 -0.419 RESID 35 (T): HA 5.004 5.004 4.807 0.197 RESID 35 (T): C 180.434 180.434 173.880 6.554 RESID 35 (T): CA 62.229 62.229 62.909 -0.680 RESID 35 (T): CB 70.479 70.479 69.394 1.085 RESID 35 (T): H 8.286 8.286 8.414 -0.128 RESID 36 (H): N 125.760 125.760 126.797 -1.037 RESID 36 (H): HA 5.006 5.006 4.987 0.019 RESID 36 (H): C 171.018 171.018 172.707 -1.689 RESID 36 (H): CA 54.205 54.205 55.336 -1.131 RESID 36 (H): CB 34.594 34.594 33.633 0.961 RESID 36 (H): H 9.181 9.181 9.371 -0.190 RESID 37 (V): N 121.504 121.504 125.496 -3.992 RESID 37 (V): HA 5.039 5.039 4.495 0.544 RESID 37 (V): C 173.336 173.336 175.721 -2.385 RESID 37 (V): CA 61.320 61.320 62.058 -0.738 RESID 37 (V): CB 33.434 33.434 32.463 0.971 RESID 37 (V): H 8.694 8.694 8.013 0.681 RESID 38 (I): N 111.643 111.643 122.385 -10.742 RESID 38 (I): HA 4.558 4.558 4.795 -0.237 RESID 38 (I): C 171.603 171.603 174.762 -3.159 RESID 38 (I): CA 58.193 58.193 58.976 -0.783 RESID 38 (I): CB 34.552 34.552 41.332 -6.780 RESID 38 (I): H 9.079 9.079 8.874 0.205 RESID 39 (E): N 125.036 125.036 126.279 -1.243 RESID 39 (E): C 172.668 172.668 177.061 -4.393 RESID 39 (E): CA 57.321 57.321 58.254 -0.933 RESID 39 (E): CB 27.648 27.648 30.139 -2.491 RESID 39 (E): H 9.249 9.249 9.068 0.181 RESID 40 (G): N 119.870 119.870 112.550 7.320 RESID 40 (G): C 171.221 171.221 173.043 -1.822 RESID 40 (G): CA 45.098 45.098 44.974 0.124 RESID 40 (G): H 7.758 7.758 8.632 -0.874 RESID 41 (F): N 120.695 120.695 119.385 1.310 RESID 41 (F): HA 4.637 4.637 4.790 -0.153 RESID 41 (F): C 171.407 171.407 173.756 -2.349 RESID 41 (F): CA 57.729 57.729 56.475 1.254 RESID 41 (F): CB 39.975 39.975 42.389 -2.414 RESID 41 (F): H 8.261 8.261 7.807 0.454 RESID 42 (V): N 123.787 123.787 123.168 0.619 RESID 42 (V): HA 4.573 4.573 4.591 -0.018 RESID 42 (V): C 172.696 172.696 175.513 -2.817 RESID 42 (V): CA 62.089 62.089 61.766 0.323 RESID 42 (V): CB 31.790 31.790 32.788 -0.998 RESID 42 (V): H 8.413 8.413 8.503 -0.090 RESID 43 (I): N 125.407 125.407 124.222 1.185 RESID 43 (I): HA 4.694 4.694 4.688 0.006 RESID 43 (I): C 172.628 172.628 174.054 -1.426 RESID 43 (I): CA 59.100 59.100 59.462 -0.362 RESID 43 (I): CB 41.084 41.084 41.206 -0.122 RESID 43 (I): H 9.105 9.105 8.908 0.197 RESID 44 (Q): C 171.672 171.672 174.542 -2.870 RESID 44 (Q): CA 54.045 54.045 54.457 -0.412 RESID 45 (E): N 122.954 122.954 123.252 -0.298 RESID 45 (E): HA 4.720 4.720 5.305 -0.585 RESID 45 (E): C 172.051 172.051 175.246 -3.195 RESID 45 (E): CA 54.192 54.192 53.993 0.199 RESID 45 (E): CB 33.970 33.970 33.919 0.051 RESID 45 (E): H 9.416 9.416 8.515 0.901 RESID 46 (G): N 112.293 112.293 111.320 0.973 RESID 46 (G): C 179.548 179.548 172.304 7.244 RESID 46 (G): CA 44.639 44.639 45.704 -1.065 RESID 46 (G): H 9.171 9.171 8.875 0.296 RESID 47 (A): N 121.103 121.103 124.019 -2.916 RESID 47 (A): HA 4.686 4.686 4.549 0.137 RESID 47 (A): C 173.899 173.899 177.290 -3.391 RESID 47 (A): CA 52.453 52.453 51.472 0.981 RESID 47 (A): CB 20.089 20.089 17.844 2.245 RESID 47 (A): H 8.674 8.674 8.161 0.513 RESID 48 (E): N 116.354 116.354 123.311 -6.957 RESID 48 (E): HA 4.325 4.325 4.351 -0.026 RESID 48 (E): C 179.222 179.222 175.056 4.166 RESID 48 (E): CA 52.544 52.544 54.885 -2.341 RESID 48 (E): CB 30.588 30.588 29.673 0.915 RESID 48 (E): H 7.334 7.334 7.868 -0.534 RESID 51 (P): C 173.468 173.468 175.862 -2.394 RESID 51 (P): CA 63.282 63.282 63.165 0.117 RESID 51 (P): CB 32.479 32.479 29.583 2.896 RESID 52 (V): N 120.185 120.185 114.198 5.987 RESID 52 (V): HA 4.198 4.198 4.515 -0.317 RESID 52 (V): C 174.185 174.185 177.079 -2.894 RESID 52 (V): CA 62.465 62.465 61.524 0.941 RESID 52 (V): CB 32.332 32.332 33.059 -0.727 RESID 52 (V): H 8.382 8.382 8.060 0.322 RESID 53 (G): N 111.987 111.987 110.306 1.681 RESID 53 (G): C 171.018 171.018 174.329 -3.311 RESID 53 (G): CA 45.096 45.096 45.339 -0.243 RESID 53 (G): H 8.482 8.482 7.718 0.764 RESID 54 (R): N 120.598 120.598 122.767 -2.169 RESID 54 (R): HA 4.374 4.374 4.207 0.167 RESID 54 (R): C 173.702 173.702 176.710 -3.008 RESID 54 (R): CA 56.237 56.237 57.283 -1.046 RESID 54 (R): CB 31.165 31.165 30.588 0.577 RESID 54 (R): H 8.354 8.354 7.877 0.477 RESID 55 (S): N 116.951 116.951 115.012 1.939 RESID 55 (S): HA 4.487 4.487 4.425 0.062 RESID 55 (S): C 172.151 172.151 173.609 -1.458 RESID 55 (S): CA 58.603 58.603 58.865 -0.262 RESID 55 (S): CB 64.023 64.023 63.753 0.270 RESID 55 (S): H 8.433 8.433 8.133 0.300 RESID 56 (S): N 118.366 118.366 118.719 -0.353 RESID 56 (S): HA 4.426 4.426 4.648 -0.222 RESID 56 (S): C 171.790 171.790 174.381 -2.591 RESID 56 (S): CA 58.843 58.843 58.020 0.823 RESID 56 (S): CB 63.886 63.886 64.606 -0.720 RESID 56 (S): H 8.479 8.479 8.218 0.261 RESID 57 (L): N 123.132 123.132 124.727 -1.595 RESID 57 (L): HA 4.332 4.332 4.557 -0.225 RESID 57 (L): C 174.360 174.360 177.002 -2.642 RESID 57 (L): CA 55.644 55.644 54.567 1.077 RESID 57 (L): CB 42.248 42.248 42.315 -0.067 RESID 57 (L): H 8.188 8.188 8.627 -0.439 RESID 58 (L): N 121.694 121.694 122.557 -0.863 RESID 58 (L): HA 4.269 4.269 4.316 -0.047 RESID 58 (L): C 174.447 174.447 177.663 -3.216 RESID 58 (L): CA 55.206 55.206 54.734 0.472 RESID 58 (L): CB 42.166 42.166 39.899 2.267 RESID 58 (L): H 8.048 8.048 7.770 0.278 RESID 59 (V): N 119.344 119.344 123.824 -4.480 RESID 59 (V): HA 4.104 4.104 3.681 0.423 RESID 59 (V): C 173.731 173.731 177.951 -4.220 RESID 59 (V): CA 62.265 62.265 65.982 -3.717 RESID 59 (V): CB 32.578 32.578 31.654 0.924 RESID 59 (V): H 7.869 7.869 8.075 -0.206 RESID 60 (G): N 111.310 111.310 107.282 4.028 RESID 60 (G): C 171.100 171.100 175.771 -4.671 RESID 60 (G): CA 45.423 45.423 46.976 -1.553 RESID 60 (G): H 8.366 8.366 8.782 -0.416 RESID 61 (N): N 118.457 118.457 118.290 0.167 RESID 61 (N): HA 4.731 4.731 4.743 -0.012 RESID 61 (N): C 172.567 172.567 175.921 -3.354 RESID 61 (N): CA 53.239 53.239 53.028 0.211 RESID 61 (N): CB 38.941 38.941 38.460 0.481 RESID 61 (N): H 8.271 8.271 7.780 0.491 RESID 62 (L): N 122.057 122.057 118.898 3.159 RESID 62 (L): HA 4.338 4.338 4.317 0.021 RESID 62 (L): C 174.594 174.594 176.708 -2.114 RESID 62 (L): CA 54.709 54.709 54.873 -0.164 RESID 62 (L): CB 42.355 42.355 42.004 0.351 RESID 62 (L): H 8.214 8.214 7.599 0.615 RESID 63 (K): N 120.704 120.704 121.693 -0.989 RESID 63 (K): HA 4.320 4.320 4.192 0.128 RESID 63 (K): C 174.311 174.311 177.250 -2.939 RESID 63 (K): CA 56.465 56.465 56.538 -0.073 RESID 63 (K): CB 32.880 32.880 33.157 -0.277 RESID 63 (K): H 8.235 8.235 7.320 0.915 RESID 122 (K): N 121.246 121.246 123.157 -1.911 RESID 122 (K): HA 4.329 4.329 4.291 0.038 RESID 122 (K): C 173.482 173.482 177.399 -3.917 RESID 122 (K): CA 56.356 56.356 57.268 -0.912 RESID 122 (K): CB 32.790 32.790 32.573 0.217 RESID 122 (K): H 8.210 8.210 8.698 -0.488 RESID 123 (R): N 121.492 121.492 118.613 2.879 RESID 123 (R): HA 4.328 4.328 4.233 0.095 RESID 123 (R): C 173.274 173.274 176.522 -3.248 RESID 123 (R): CA 56.241 56.241 56.977 -0.736 RESID 123 (R): CB 30.727 30.727 30.852 -0.125 RESID 123 (R): H 8.268 8.268 8.261 0.007 RESID 124 (I): N 121.510 121.510 121.567 -0.057 RESID 124 (I): HA 4.177 4.177 4.050 0.127 RESID 124 (I): C 173.010 173.010 176.069 -3.059 RESID 124 (I): CA 60.899 60.899 61.737 -0.838 RESID 124 (I): CB 38.785 38.785 37.564 1.221 RESID 124 (I): H 8.091 8.091 7.336 0.755 RESID 125 (I): N 124.636 124.636 121.882 2.754 RESID 125 (I): HA 4.351 4.351 4.436 -0.085 RESID 125 (I): C 173.127 173.127 176.349 -3.222 RESID 125 (I): CA 60.493 60.493 60.787 -0.294 RESID 125 (I): CB 38.996 38.996 38.384 0.612 RESID 125 (I): H 8.164 8.164 7.832 0.332 RESID 126 (T): N 117.235 117.235 113.278 3.957 RESID 126 (T): HA 4.549 4.549 4.219 0.330 RESID 126 (T): C 172.203 172.203 174.322 -2.119 RESID 126 (T): CA 61.451 61.451 62.246 -0.795 RESID 126 (T): CB 70.441 70.441 69.964 0.477 RESID 126 (T): H 8.284 8.284 7.525 0.759 RESID 127 (D): N 120.162 120.162 122.417 -2.255 RESID 127 (D): C 173.340 173.340 176.447 -3.107 RESID 127 (D): CA 55.894 55.894 55.739 0.155 RESID 127 (D): CB 41.182 41.182 41.623 -0.441 RESID 127 (D): H 8.372 8.372 8.622 -0.250 RESID 128 (D): N 117.409 117.409 125.673 -8.264 RESID 128 (D): HA 4.655 4.655 4.738 -0.083 RESID 128 (D): C 173.399 173.399 175.250 -1.851 RESID 128 (D): CA 54.063 54.063 53.716 0.347 RESID 128 (D): CB 41.032 41.032 39.569 1.463 RESID 128 (D): H 8.304 8.304 8.616 -0.312 RESID 129 (E): N 120.471 120.471 120.583 -0.112 RESID 129 (E): HA 4.275 4.275 4.534 -0.259 RESID 129 (E): C 172.748 172.748 174.963 -2.215 RESID 129 (E): CA 57.283 57.283 55.249 2.034 RESID 129 (E): CB 30.685 30.685 32.206 -1.521 RESID 129 (E): H 7.921 7.921 7.790 0.131 RESID 130 (I): N 123.434 123.434 123.403 0.031 RESID 130 (I): HA 4.483 4.483 4.766 -0.283 RESID 130 (I): C 172.738 172.738 175.023 -2.285 RESID 130 (I): CA 59.035 59.035 59.444 -0.409 RESID 130 (I): CB 38.860 38.860 38.586 0.274 RESID 130 (I): H 8.258 8.258 8.625 -0.367 RESID 131 (I): N 126.817 126.817 127.961 -1.144 RESID 131 (I): HA 4.505 4.505 4.476 0.029 RESID 131 (I): C 171.018 171.018 173.812 -2.794 RESID 131 (I): CA 59.216 59.216 59.914 -0.698 RESID 131 (I): CB 40.351 40.351 42.292 -1.941 RESID 131 (I): H 9.205 9.205 9.324 -0.119 RESID 132 (S): N 120.399 120.399 123.523 -3.124 RESID 132 (S): HA 5.168 5.168 5.206 -0.038 RESID 132 (S): C 180.340 180.340 173.790 6.550 RESID 132 (S): CA 55.977 55.977 56.677 -0.700 RESID 132 (S): CB 64.537 64.537 64.146 0.391 RESID 132 (S): H 7.556 7.556 8.671 -1.115 RESID 133 (L): N 126.365 126.365 120.663 5.702 RESID 133 (L): HA 5.478 5.478 5.366 0.112 RESID 133 (L): C 174.150 174.150 174.613 -0.463 RESID 133 (L): CA 54.284 54.284 54.142 0.141 RESID 133 (L): CB 47.364 47.364 46.023 1.341 RESID 133 (L): H 9.606 9.606 8.840 0.766 RESID 134 (S): N 119.299 119.299 113.694 5.605 RESID 134 (S): HA 5.402 5.402 5.243 0.159 RESID 134 (S): C 179.263 179.263 173.062 6.201 RESID 134 (S): CA 56.521 56.521 55.819 0.702 RESID 134 (S): CB 67.798 67.798 66.444 1.354 RESID 134 (S): H 9.215 9.215 8.739 0.476 RESID 135 (I): N 118.153 118.153 121.910 -3.757 RESID 135 (I): HA 5.059 5.059 5.106 -0.047 RESID 135 (I): C 171.321 171.321 173.409 -2.088 RESID 135 (I): CA 58.382 58.382 60.260 -1.878 RESID 135 (I): CB 41.079 41.079 41.265 -0.186 RESID 135 (I): H 8.849 8.849 8.433 0.416 RESID 136 (E): N 126.001 126.001 127.825 -1.824 RESID 136 (E): HA 4.736 4.736 4.870 -0.134 RESID 136 (E): C 171.027 171.027 174.258 -3.231 RESID 136 (E): CA 54.117 54.117 53.890 0.227 RESID 136 (E): CB 34.044 34.044 33.781 0.263 RESID 136 (E): H 8.108 8.108 8.924 -0.816 RESID 137 (F): N 125.556 125.556 122.173 3.383 RESID 137 (F): HA 3.933 3.933 4.095 -0.162 RESID 137 (F): C 172.214 172.214 174.862 -2.648 RESID 137 (F): CA 56.963 56.963 58.389 -1.426 RESID 137 (F): CB 39.855 39.855 39.396 0.459 RESID 137 (F): H 8.800 8.800 8.967 -0.167 RESID 138 (F): N 112.517 112.517 128.414 -15.897 RESID 138 (F): HA 4.262 4.262 3.999 0.263 RESID 138 (F): C 179.401 179.401 175.648 3.753 RESID 138 (F): CA 57.176 57.176 58.815 -1.639 RESID 138 (F): CB 40.511 40.511 40.209 0.302 RESID 138 (F): H 8.375 8.375 8.151 0.224 RESID 139 (D): N 123.775 123.775 124.152 -0.377 RESID 139 (D): HA 4.174 4.174 4.309 -0.135 RESID 139 (D): C 172.982 172.982 177.241 -4.259 RESID 139 (D): CA 52.794 52.794 54.626 -1.832 RESID 139 (D): CB 41.805 41.805 39.526 2.279 RESID 139 (D): H 7.474 7.474 7.738 -0.264 RESID 140 (Q): N 122.811 122.811 121.469 1.342 RESID 140 (Q): HA 3.906 3.906 4.064 -0.158 RESID 140 (Q): C 173.219 173.219 178.013 -4.794 RESID 140 (Q): CA 57.008 57.008 59.327 -2.319 RESID 140 (Q): CB 29.069 29.069 28.554 0.515 RESID 140 (Q): H 8.166 8.166 8.382 -0.216 RESID 141 (N): N 117.783 117.783 118.391 -0.608 RESID 141 (N): HA 4.675 4.675 4.656 0.019 RESID 141 (N): C 172.731 172.731 176.489 -3.758 RESID 141 (N): CA 53.989 53.989 55.251 -1.262 RESID 141 (N): CB 38.742 38.742 38.837 -0.095 RESID 141 (N): H 8.400 8.400 7.905 0.495 RESID 142 (R): N 119.984 119.984 117.224 2.760 RESID 142 (R): HA 4.209 4.209 4.501 -0.292 RESID 142 (R): C 173.887 173.887 175.698 -1.811 RESID 142 (R): CA 56.765 56.765 54.123 2.642 RESID 142 (R): CB 30.337 30.337 30.013 0.324 RESID 142 (R): H 7.752 7.752 7.682 0.070 RESID 143 (L): N 121.665 121.665 118.099 3.566 RESID 143 (L): HA 4.236 4.236 3.987 0.249 RESID 143 (L): C 174.544 174.544 175.714 -1.170 RESID 143 (L): CA 55.734 55.734 55.763 -0.029 RESID 143 (L): CB 42.130 42.130 39.004 3.127 RESID 143 (L): H 8.044 8.044 7.984 0.060 RESID 144 (D): N 119.957 119.957 112.207 7.750 RESID 144 (D): HA 4.546 4.546 4.182 0.364 RESID 144 (D): C 173.546 173.546 175.690 -2.144 RESID 144 (D): CA 54.542 54.542 55.893 -1.351 RESID 144 (D): CB 41.024 41.024 40.118 0.906 RESID 144 (D): H 8.183 8.183 8.194 -0.011 RESID 145 (R): N 120.612 120.612 118.626 1.986 RESID 145 (R): HA 4.298 4.298 4.608 -0.310 RESID 145 (R): C 173.562 173.562 175.343 -1.781 RESID 145 (R): CA 56.344 56.344 53.869 2.475 RESID 145 (R): CB 30.505 30.505 32.107 -1.602 RESID 145 (R): H 8.000 8.000 7.758 0.242 RESID 146 (K): N 121.531 121.531 122.316 -0.785 RESID 146 (K): HA 4.314 4.314 4.463 -0.149 RESID 146 (K): C 173.980 173.980 177.210 -3.230 RESID 146 (K): CA 56.645 56.645 55.097 1.548 RESID 146 (K): CB 32.685 32.685 33.239 -0.553 RESID 146 (K): H 8.265 8.265 8.568 -0.303 RESID 147 (V): N 119.729 119.729 126.607 -6.878 RESID 147 (V): HA 4.107 4.107 3.630 0.477 RESID 147 (V): C 173.039 173.039 177.080 -4.041 RESID 147 (V): CA 62.398 62.398 65.739 -3.341 RESID 147 (V): CB 32.767 32.767 31.885 0.882 RESID 147 (V): H 7.992 7.992 8.781 -0.789 RESID 148 (N): N 121.997 121.997 114.016 7.981 RESID 148 (N): HA 4.718 4.718 4.439 0.279 RESID 148 (N): C 172.554 172.554 176.067 -3.513 RESID 148 (N): CA 53.229 53.229 55.473 -2.244 RESID 148 (N): CB 39.067 39.067 38.245 0.822 RESID 148 (N): H 8.424 8.424 8.706 -0.282 RESID 149 (K): N 122.015 122.015 117.750 4.265 RESID 149 (K): HA 4.347 4.347 4.298 0.049 RESID 149 (K): C 173.647 173.647 177.663 -4.016 RESID 149 (K): CA 56.874 56.874 58.137 -1.263 RESID 149 (K): CB 32.805 32.805 33.017 -0.212 RESID 149 (K): H 8.325 8.325 7.605 0.720 RESID 150 (D): N 120.233 120.233 117.663 2.570 RESID 150 (D): HA 4.577 4.577 4.593 -0.016 RESID 150 (D): C 173.697 173.697 177.017 -3.320 RESID 150 (D): CA 54.829 54.829 55.764 -0.935 RESID 150 (D): CB 41.141 41.141 41.425 -0.284 RESID 150 (D): H 8.304 8.304 8.017 0.287 RESID 151 (K): N 120.659 120.659 119.377 1.282 RESID 151 (K): HA 4.252 4.252 4.557 -0.305 RESID 151 (K): C 174.079 174.079 175.744 -1.665 RESID 151 (K): CA 56.884 56.884 54.254 2.630 RESID 151 (K): CB 32.810 32.810 33.590 -0.780 RESID 151 (K): H 8.112 8.112 8.002 0.110 RESID 152 (E): N 120.662 120.662 122.062 -1.400 RESID 152 (E): HA 4.274 4.274 4.273 0.001 RESID 152 (E): C 173.964 173.964 175.950 -1.986 RESID 152 (E): CA 56.925 56.925 56.359 0.566 RESID 152 (E): CB 29.986 29.986 29.965 0.021 RESID 152 (E): H 8.307 8.307 8.462 -0.155 RESID 153 (K): N 121.449 121.449 125.524 -4.075 RESID 153 (K): HA 4.318 4.318 4.586 -0.268 RESID 153 (K): C 174.037 174.037 176.400 -2.363 RESID 153 (K): CA 56.577 56.577 55.104 1.473 RESID 153 (K): CB 32.881 32.881 34.226 -1.345 RESID 153 (K): H 8.218 8.218 8.625 -0.407 RESID 154 (S): N 116.641 116.641 116.676 -0.035 RESID 154 (S): HA 4.441 4.441 4.382 0.059 RESID 154 (S): C 171.925 171.925 174.918 -2.993 RESID 154 (S): CA 58.614 58.614 59.548 -0.934 RESID 154 (S): CB 64.023 64.023 63.429 0.594 RESID 154 (S): H 8.281 8.281 8.586 -0.305 RESID 155 (K): N 122.684 122.684 120.427 2.257 RESID 155 (K): HA 4.316 4.316 4.446 -0.130 RESID 155 (K): C 173.751 173.751 175.869 -2.118 RESID 155 (K): CA 56.743 56.743 56.327 0.416 RESID 155 (K): CB 32.893 32.893 33.210 -0.317 RESID 155 (K): H 8.301 8.301 8.015 0.286 RESID 156 (E): N 121.031 121.031 118.382 2.649 RESID 156 (E): HA 4.287 4.287 4.215 0.072 RESID 156 (E): C 173.666 173.666 175.143 -1.477 RESID 156 (E): CA 56.772 56.772 57.331 -0.559 RESID 156 (E): CB 30.159 30.159 27.799 2.360 RESID 156 (E): H 8.336 8.336 8.320 0.016 RESID 157 (E): N 122.034 122.034 118.648 3.386 RESID 157 (E): HA 4.340 4.340 4.487 -0.147 RESID 157 (E): C 173.624 173.624 175.361 -1.737 RESID 157 (E): CA 56.491 56.491 55.656 0.835 RESID 157 (E): CB 30.342 30.342 30.109 0.233 RESID 157 (E): H 8.322 8.322 8.195 0.127 RESID 158 (V): N 120.884 120.884 122.195 -1.311 RESID 158 (V): HA 4.161 4.161 4.013 0.148 RESID 158 (V): C 172.971 172.971 175.612 -2.641 RESID 158 (V): CA 62.453 62.453 62.699 -0.246 RESID 158 (V): CB 32.772 32.772 31.691 1.081 RESID 158 (V): H 8.145 8.145 8.092 0.053 RESID 159 (N): N 122.369 122.369 127.036 -4.667 RESID 159 (N): HA 4.837 4.837 4.893 -0.056 RESID 159 (N): C 171.947 171.947 174.601 -2.654 RESID 159 (N): CA 53.154 53.154 53.112 0.042 RESID 159 (N): CB 39.298 39.298 40.072 -0.774 RESID 159 (N): H 8.484 8.484 8.530 -0.046 RESID 160 (D): N 121.605 121.605 125.963 -4.358 RESID 160 (D): HA 4.659 4.659 4.699 -0.040 RESID 160 (D): C 172.660 172.660 174.992 -2.332 RESID 160 (D): CA 54.725 54.725 52.506 2.219 RESID 160 (D): CB 41.617 41.617 40.041 1.577 RESID 160 (D): H 8.429 8.429 8.637 -0.208 RESID 161 (K): N 121.916 121.916 118.953 2.963 RESID 161 (K): HA 4.793 4.793 4.705 0.088 RESID 161 (K): C 172.337 172.337 176.160 -3.823 RESID 161 (K): CA 56.332 56.332 54.740 1.592 RESID 161 (K): CB 34.504 34.504 35.224 -0.720 RESID 161 (K): H 8.014 8.014 7.585 0.429 RESID 162 (R): C 171.159 171.159 174.064 -2.905 RESID 162 (R): CA 53.416 53.416 55.035 -1.619 RESID 163 (Y): N 120.053 120.053 118.898 1.155 RESID 163 (Y): HA 4.132 4.132 5.284 -1.152 RESID 163 (Y): C 172.009 172.009 174.682 -2.673 RESID 163 (Y): CA 57.862 57.862 57.123 0.739 RESID 163 (Y): CB 39.659 39.659 41.726 -2.067 RESID 163 (Y): H 8.122 8.122 8.758 -0.636 RESID 164 (L): N 120.437 120.437 120.584 -0.147 RESID 164 (L): HA 6.000 6.000 4.988 1.012 RESID 164 (L): C 172.597 172.597 174.734 -2.137 RESID 164 (L): CA 52.695 52.695 54.349 -1.654 RESID 164 (L): CB 46.992 46.992 46.305 0.687 RESID 164 (L): H 8.813 8.813 9.205 -0.392 RESID 165 (R): N 122.353 122.353 125.860 -3.507 RESID 165 (R): HA 5.054 5.054 5.104 -0.050 RESID 165 (R): C 173.555 173.555 174.539 -0.984 RESID 165 (R): CA 55.242 55.242 55.185 0.057 RESID 165 (R): CB 31.586 31.586 32.144 -0.558 RESID 165 (R): H 8.686 8.686 8.489 0.197 RESID 167 (P): C 174.132 174.132 177.183 -3.051 RESID 167 (P): CA 63.273 63.273 63.107 0.166 RESID 167 (P): CB 32.252 32.252 31.966 0.286 RESID 168 (A): N 125.486 125.486 128.634 -3.148 RESID 168 (A): HA 3.884 3.884 3.895 -0.011 RESID 168 (A): C 173.681 173.681 178.572 -4.891 RESID 168 (A): CA 54.670 54.670 54.795 -0.125 RESID 168 (A): CB 19.061 19.061 18.491 0.570 RESID 168 (A): H 8.532 8.532 8.840 -0.308 RESID 169 (A): N 114.049 114.049 119.593 -5.544 RESID 169 (A): HA 3.921 3.921 4.223 -0.302 RESID 169 (A): C 173.817 173.817 177.469 -3.652 RESID 169 (A): CA 52.201 52.201 52.592 -0.391 RESID 169 (A): CB 19.175 19.175 18.775 0.400 RESID 169 (A): H 7.850 7.850 7.987 -0.137 RESID 170 (M): N 117.453 117.453 119.119 -1.666 RESID 170 (M): HA 3.132 3.132 3.863 -0.731 RESID 170 (M): C 171.931 171.931 175.266 -3.335 RESID 170 (M): CA 57.039 57.039 55.724 1.315 RESID 170 (M): CB 33.494 33.494 33.828 -0.334 RESID 170 (M): H 7.336 7.336 7.039 0.297 RESID 171 (T): N 112.924 112.924 113.002 -0.078 RESID 171 (T): C 174.458 174.458 176.313 -1.855 RESID 171 (T): CA 60.449 60.449 59.500 0.949 RESID 171 (T): CB 73.914 73.914 71.905 2.009 RESID 171 (T): H 8.158 8.158 8.960 -0.802 RESID 172 (V): N 121.351 121.351 121.805 -0.454 RESID 172 (V): HA 3.367 3.367 3.510 -0.143 RESID 172 (V): C 174.646 174.646 177.446 -2.800 RESID 172 (V): CA 66.934 66.934 67.412 -0.478 RESID 172 (V): CB 31.002 31.002 31.628 -0.626 RESID 172 (V): H 8.427 8.427 8.680 -0.253 RESID 173 (M): N 119.770 119.770 119.497 0.273 RESID 173 (M): HA 4.716 4.716 3.884 0.832 RESID 173 (M): C 175.761 175.761 177.817 -2.056 RESID 173 (M): CA 59.579 59.579 59.408 0.170 RESID 173 (M): H 8.274 8.274 7.853 0.421 RESID 174 (H): N 118.083 118.083 117.762 0.321 RESID 174 (H): C 175.143 175.143 178.076 -2.933 RESID 174 (H): CA 62.053 62.053 59.630 2.422 RESID 174 (H): CB 31.273 31.273 29.772 1.501 RESID 174 (H): H 7.546 7.546 7.452 0.094 RESID 175 (L): N 120.035 120.035 119.928 0.107 RESID 175 (L): HA 3.972 3.972 4.086 -0.114 RESID 175 (L): C 175.707 175.707 178.509 -2.802 RESID 175 (L): CA 57.665 57.665 58.238 -0.573 RESID 175 (L): CB 41.947 41.947 41.700 0.247 RESID 175 (L): H 8.087 8.087 8.140 -0.053 RESID 176 (R): N 119.522 119.522 119.823 -0.301 RESID 176 (R): HA 3.995 3.995 3.886 0.109 RESID 176 (R): C 175.173 175.173 178.208 -3.035 RESID 176 (R): CA 61.000 61.000 60.038 0.962 RESID 176 (R): CB 29.818 29.818 29.985 -0.167 RESID 176 (R): H 8.862 8.862 8.771 0.091 RESID 177 (K): N 118.824 118.824 117.757 1.067 RESID 177 (K): C 176.972 176.972 178.322 -1.350 RESID 177 (K): CA 60.238 60.238 59.762 0.476 RESID 177 (K): H 7.871 7.871 7.893 -0.022 RESID 178 (F): N 120.229 120.229 120.882 -0.653 RESID 178 (F): HA 4.563 4.563 4.087 0.476 RESID 178 (F): C 173.298 173.298 176.309 -3.011 RESID 178 (F): CA 60.877 60.877 61.074 -0.197 RESID 178 (F): CB 38.358 38.358 39.032 -0.674 RESID 178 (F): H 8.225 8.225 7.416 0.809 RESID 179 (L): N 116.477 116.477 121.459 -4.982 RESID 179 (L): HA 3.187 3.187 3.353 -0.166 RESID 179 (L): C 175.555 175.555 178.425 -2.870 RESID 179 (L): CA 57.350 57.350 58.594 -1.244 RESID 179 (L): CB 40.749 40.749 41.041 -0.292 RESID 179 (L): H 8.278 8.278 8.783 -0.505 RESID 180 (R): N 117.566 117.566 118.902 -1.336 RESID 180 (R): C 175.397 175.397 178.618 -3.221 RESID 180 (R): CA 60.099 60.099 59.802 0.297 RESID 180 (R): CB 29.593 29.593 30.000 -0.407 RESID 180 (R): H 8.313 8.313 8.638 -0.325 RESID 181 (S): N 111.700 111.700 114.111 -2.411 RESID 181 (S): HA 4.308 4.308 4.161 0.147 RESID 181 (S): C 173.386 173.386 176.701 -3.315 RESID 181 (S): CA 60.568 60.568 61.090 -0.521 RESID 181 (S): CB 63.358 63.358 62.715 0.643 RESID 181 (S): H 7.459 7.459 7.939 -0.480 RESID 182 (K): N 120.559 120.559 123.289 -2.730 RESID 182 (K): HA 4.023 4.023 3.783 0.240 RESID 182 (K): C 174.415 174.415 178.626 -4.211 RESID 182 (K): CA 56.469 56.469 58.422 -1.953 RESID 182 (K): CB 31.555 31.555 31.773 -0.218 RESID 182 (K): H 7.874 7.874 8.036 -0.162 RESID 183 (M): N 114.521 114.521 113.761 0.760 RESID 183 (M): HA 4.367 4.367 4.515 -0.148 RESID 183 (M): C 171.827 171.827 175.387 -3.560 RESID 183 (M): CA 54.994 54.994 53.395 1.599 RESID 183 (M): CB 33.545 33.545 31.705 1.840 RESID 183 (M): H 7.544 7.544 7.879 -0.335 RESID 184 (D): N 120.895 120.895 119.511 1.384 RESID 184 (D): HA 4.457 4.457 4.274 0.183 RESID 184 (D): C 172.168 172.168 175.260 -3.092 RESID 184 (D): CA 54.302 54.302 55.160 -0.858 RESID 184 (D): CB 39.505 39.505 39.679 -0.174 RESID 184 (D): H 7.818 7.818 7.698 0.120 RESID 185 (I): N 118.841 118.841 120.441 -1.600 RESID 185 (I): HA 4.376 4.376 4.506 -0.130 RESID 185 (I): C 172.091 172.091 174.497 -2.406 RESID 185 (I): CA 57.666 57.666 58.933 -1.267 RESID 185 (I): CB 38.908 38.908 39.135 -0.227 RESID 185 (I): H 7.613 7.613 8.332 -0.719 RESID 187 (N): C 172.673 172.673 176.864 -4.191 RESID 187 (N): CA 55.536 55.536 54.727 0.809 RESID 187 (N): CB 37.925 37.925 37.956 -0.031 RESID 188 (T): N 123.644 123.644 115.044 8.600 RESID 188 (T): HA 4.508 4.508 3.981 0.527 RESID 188 (T): C 171.522 171.522 173.583 -2.061 RESID 188 (T): CA 62.363 62.363 64.869 -2.506 RESID 188 (T): CB 68.582 68.582 68.991 -0.409 RESID 188 (T): H 7.279 7.279 8.075 -0.796 RESID 189 (F): N 121.144 121.144 118.329 2.815 RESID 189 (F): HA 5.080 5.080 5.264 -0.184 RESID 189 (F): C 172.260 172.260 174.298 -2.038 RESID 189 (F): CA 56.610 56.610 56.813 -0.203 RESID 189 (F): CB 40.834 40.834 42.941 -2.107 RESID 189 (F): H 8.097 8.097 8.258 -0.161 RESID 190 (Q): N 120.566 120.566 120.046 0.520 RESID 190 (Q): HA 4.622 4.622 4.793 -0.171 RESID 190 (Q): C 171.540 171.540 174.709 -3.169 RESID 190 (Q): CA 54.152 54.152 54.806 -0.654 RESID 190 (Q): CB 31.691 31.691 31.395 0.296 RESID 190 (Q): H 9.314 9.314 9.427 -0.113 RESID 191 (I): N 122.333 122.333 122.444 -0.111 RESID 191 (I): HA 4.997 4.997 5.102 -0.105 RESID 191 (I): C 172.906 172.906 175.388 -2.482 RESID 191 (I): CA 59.643 59.643 58.067 1.576 RESID 191 (I): H 8.624 8.624 8.462 0.162 RESID 192 (D): N 126.308 126.308 129.353 -3.045 RESID 192 (D): HA 5.032 5.032 4.958 0.074 RESID 192 (D): C 172.063 172.063 175.191 -3.128 RESID 192 (D): CA 52.993 52.993 53.059 -0.066 RESID 192 (D): CB 43.177 43.177 42.105 1.072 RESID 192 (D): H 8.843 8.843 8.674 0.169 RESID 193 (V): N 123.579 123.579 124.899 -1.320 RESID 193 (V): HA 4.705 4.705 4.567 0.138 RESID 193 (V): C 171.710 171.710 175.147 -3.437 RESID 193 (V): CA 61.806 61.806 62.315 -0.509 RESID 193 (V): CB 32.648 32.648 32.264 0.384 RESID 193 (V): H 8.972 8.972 8.475 0.497 RESID 194 (M): N 124.621 124.621 123.536 1.085 RESID 194 (M): HA 5.051 5.051 5.157 -0.106 RESID 194 (M): C 171.699 171.699 175.608 -3.909 RESID 194 (M): CA 54.275 54.275 54.363 -0.088 RESID 194 (M): H 9.351 9.351 8.718 0.633 RESID 199 (P): C 174.141 174.141 176.495 -2.354 RESID 199 (P): CA 62.910 62.910 62.582 0.328 RESID 199 (P): CB 31.984 31.984 32.456 -0.472 RESID 200 (L): N 124.333 124.333 119.425 4.908 RESID 200 (L): C 173.978 173.978 176.030 -2.052 RESID 200 (L): CA 55.005 55.005 53.351 1.654 RESID 200 (L): H 8.946 8.946 7.891 1.055 RESID 201 (K): N 119.490 119.490 120.188 -0.698 RESID 201 (K): C 173.812 173.812 177.145 -3.333 RESID 201 (K): CA 55.172 55.172 54.972 0.200 RESID 201 (K): H 6.156 6.156 7.542 -1.386 RESID 202 (D): N 118.769 118.769 122.816 -4.047 RESID 202 (D): C 173.325 173.325 177.268 -3.943 RESID 202 (D): CA 57.083 57.083 56.698 0.385 RESID 202 (D): CB 42.097 42.097 39.860 2.237 RESID 202 (D): H 8.323 8.323 8.790 -0.467 RESID 203 (Y): N 123.912 123.912 114.500 9.412 RESID 203 (Y): HA 4.677 4.677 4.381 0.296 RESID 203 (Y): C 173.865 173.865 175.400 -1.535 RESID 203 (Y): CA 55.428 55.428 57.808 -2.380 RESID 203 (Y): CB 37.311 37.311 37.964 -0.653 RESID 203 (Y): H 6.415 6.415 7.409 -0.994 RESID 204 (Y): N 121.987 121.987 120.705 1.282 RESID 204 (Y): HA 4.325 4.325 4.483 -0.158 RESID 204 (Y): C 174.129 174.129 176.554 -2.425 RESID 204 (Y): CA 55.694 55.694 57.486 -1.792 RESID 204 (Y): CB 37.095 37.095 36.740 0.354 RESID 204 (Y): H 7.017 7.017 7.006 0.011 RESID 205 (T): N 112.182 112.182 116.563 -4.381 RESID 205 (T): C 173.922 173.922 176.232 -2.310 RESID 205 (T): CA 60.143 60.143 61.149 -1.006 RESID 205 (T): CB 71.736 71.736 70.445 1.291 RESID 205 (T): H 9.295 9.295 9.254 0.041 RESID 206 (L): C 176.059 176.059 178.775 -2.716 RESID 206 (L): CA 58.235 58.235 58.809 -0.574 RESID 206 (L): CB 41.167 41.167 41.839 -0.672 RESID 207 (M): N 116.945 116.945 118.234 -1.289 RESID 207 (M): HA 4.014 4.014 3.924 0.090 RESID 207 (M): C 174.892 174.892 178.173 -3.281 RESID 207 (M): CA 58.351 58.351 59.683 -1.332 RESID 207 (M): CB 32.856 32.856 31.898 0.958 RESID 207 (M): H 7.906 7.906 7.987 -0.081 RESID 208 (D): N 119.614 119.614 120.157 -0.543 RESID 208 (D): HA 4.124 4.124 4.298 -0.174 RESID 208 (D): C 175.552 175.552 178.758 -3.206 RESID 208 (D): CA 58.021 58.021 57.417 0.604 RESID 208 (D): CB 40.463 40.463 39.909 0.554 RESID 208 (D): H 8.028 8.028 8.180 -0.152 RESID 209 (I): N 118.640 118.640 119.933 -1.293 RESID 209 (I): HA 3.404 3.404 3.586 -0.182 RESID 209 (I): C 174.173 174.173 177.714 -3.541 RESID 209 (I): CA 64.926 64.926 65.354 -0.428 RESID 209 (I): CB 37.446 37.446 37.611 -0.165 RESID 209 (I): H 7.881 7.881 8.032 -0.151 RESID 210 (A): N 119.732 119.732 122.730 -2.998 RESID 210 (A): HA 4.100 4.100 4.052 0.048 RESID 210 (A): C 176.500 176.500 179.618 -3.118 RESID 210 (A): CA 55.106 55.106 55.193 -0.087 RESID 210 (A): CB 18.765 18.765 18.114 0.651 RESID 210 (A): H 8.095 8.095 8.038 0.057 RESID 211 (Y): N 116.591 116.591 119.986 -3.395 RESID 211 (Y): HA 4.451 4.451 4.201 0.250 RESID 211 (Y): C 176.207 176.207 178.253 -2.046 RESID 211 (Y): CA 60.611 60.611 61.838 -1.227 RESID 211 (Y): CB 38.703 38.703 38.720 -0.017 RESID 211 (Y): H 7.975 7.975 8.423 -0.448 RESID 212 (I): N 121.945 121.945 120.062 1.883 RESID 212 (I): HA 3.301 3.301 3.434 -0.133 RESID 212 (I): C 174.863 174.863 176.968 -2.105 RESID 212 (I): CA 65.063 65.063 64.796 0.268 RESID 212 (I): CB 38.612 38.612 37.882 0.730 RESID 212 (I): H 8.939 8.939 8.646 0.293 RESID 213 (Y): N 114.636 114.636 115.725 -1.089 RESID 213 (Y): HA 4.402 4.402 4.415 -0.013 RESID 213 (Y): C 172.046 172.046 175.456 -3.410 RESID 213 (Y): CA 58.603 58.603 57.626 0.977 RESID 213 (Y): CB 36.358 36.358 37.676 -1.318 RESID 213 (Y): H 7.689 7.689 8.151 -0.462 RESID 214 (T): N 114.063 114.063 114.535 -0.472 RESID 214 (T): HA 3.746 3.746 3.880 -0.134 RESID 214 (T): C 171.109 171.109 174.074 -2.965 RESID 214 (T): CA 62.092 62.092 63.117 -1.025 RESID 214 (T): CB 68.076 68.076 67.545 0.531 RESID 214 (T): H 7.401 7.401 7.522 -0.121 RESID 215 (W): N 122.261 122.261 121.950 0.311 RESID 215 (W): HA 4.943 4.943 4.542 0.401 RESID 215 (W): C 174.798 174.798 176.297 -1.499 RESID 215 (W): CA 57.240 57.240 58.419 -1.179 RESID 215 (W): CB 29.181 29.181 30.223 -1.042 RESID 215 (W): H 8.708 8.708 7.681 1.027 RESID 217 (R): C 171.332 171.332 174.384 -3.052 RESID 217 (R): CA 58.183 58.183 55.427 2.756 RESID 218 (N): N 115.764 115.764 118.018 -2.254 RESID 218 (N): C 171.914 171.914 174.987 -3.073 RESID 218 (N): CA 53.236 53.236 52.127 1.109 RESID 218 (N): CB 37.782 37.782 38.010 -0.228 RESID 218 (N): H 8.391 8.391 7.497 0.894 RESID 219 (G): N 124.764 124.764 113.566 11.198 RESID 219 (G): C 176.892 176.892 172.310 4.582 RESID 219 (G): CA 44.227 44.227 44.377 -0.149 RESID 219 (G): H 7.861 7.861 7.989 -0.128 RESID 220 (P): CA 63.087 63.087 62.486 0.601 RESID 221 (L): N 114.840 114.840 122.912 -8.072 RESID 221 (L): HA 3.850 3.850 4.119 -0.269 RESID 221 (L): CA 53.397 53.397 52.294 1.103 RESID 221 (L): H 8.807 8.807 7.990 0.817 RESID 222 (P): C 173.008 173.008 175.882 -2.874 RESID 222 (P): CA 62.281 62.281 61.775 0.506 RESID 223 (L): N 122.247 122.247 125.558 -3.311 RESID 223 (L): HA 5.058 5.058 5.058 0.000 RESID 223 (L): C 174.404 174.404 176.380 -1.976 RESID 223 (L): CA 52.670 52.670 53.502 -0.832 RESID 223 (L): CB 44.985 44.985 44.590 0.395 RESID 223 (L): H 8.647 8.647 8.872 -0.225 RESID 224 (K): N 119.916 119.916 119.149 0.767 RESID 224 (K): HA 5.788 5.788 5.791 -0.003 RESID 224 (K): C 172.481 172.481 175.532 -3.051 RESID 224 (K): CA 54.000 54.000 53.989 0.012 RESID 224 (K): H 8.914 8.914 8.915 -0.001 RESID 225 (Y): N 116.282 116.282 116.979 -0.697 RESID 225 (Y): HA 5.924 5.924 5.818 0.106 RESID 225 (Y): C 178.853 178.853 172.868 5.985 RESID 225 (Y): CA 55.752 55.752 56.124 -0.372 RESID 225 (Y): CB 41.837 41.837 42.755 -0.918 RESID 225 (Y): H 8.548 8.548 8.351 0.197 RESID 226 (R): N 117.323 117.323 120.459 -3.136 RESID 226 (R): HA 4.808 4.808 4.331 0.477 RESID 226 (R): C 171.322 171.322 173.437 -2.115 RESID 226 (R): CA 53.931 53.931 55.609 -1.678 RESID 226 (R): H 8.700 8.700 8.501 0.199 RESID 227 (V): N 121.121 121.121 117.742 3.379 RESID 227 (V): HA 5.232 5.232 5.648 -0.416 RESID 227 (V): C 177.885 177.885 175.117 2.768 RESID 227 (V): CA 60.325 60.325 59.462 0.863 RESID 227 (V): CB 33.767 33.767 35.149 -1.382 RESID 227 (V): H 8.481 8.481 8.430 0.051 RESID 228 (R): N 123.851 123.851 124.559 -0.708 RESID 228 (R): CA 52.965 52.965 52.502 0.463 RESID 228 (R): H 9.015 9.015 9.089 -0.074 RESID 229 (P): C 174.052 174.052 176.449 -2.397 RESID 229 (P): CA 63.012 63.012 62.665 0.347 RESID 229 (P): CB 32.009 32.009 31.964 0.045 RESID 230 (T): N 115.722 115.722 117.142 -1.420 RESID 230 (T): HA 4.236 4.236 4.476 -0.240 RESID 230 (T): C 171.693 171.693 174.019 -2.326 RESID 230 (T): CA 62.551 62.551 61.358 1.192 RESID 230 (T): CB 69.865 69.865 70.487 -0.622 RESID 230 (T): H 8.073 8.073 8.074 -0.001 N HA C CA CB H RESID 33 (I): 1.733 0.079 -2.240 -0.295 -0.522 0.517 RESID 34 (L): -14.237 -0.359 -2.515 0.701 -0.769 0.131 RESID 35 (T): -0.419 0.197 6.554 -0.680 1.085 -0.128 RESID 36 (H): -1.037 0.019 -1.689 -1.131 0.961 -0.190 RESID 37 (V): -3.992 0.544 -2.385 -0.738 0.971 0.681 RESID 38 (I): -10.742 -0.237 -3.159 -0.783 -6.780 0.205 RESID 39 (E): -1.243 ----- -4.393 -0.933 -2.491 0.181 RESID 40 (G): 7.320 ----- -1.822 0.124 ----- -0.874 RESID 41 (F): 1.310 -0.153 -2.349 1.254 -2.414 0.454 RESID 42 (V): 0.619 -0.018 -2.817 0.323 -0.998 -0.090 RESID 43 (I): 1.185 0.006 -1.426 -0.362 -0.122 0.197 RESID 44 (Q): ----- ----- -2.870 -0.412 ----- ----- RESID 45 (E): -0.298 -0.585 -3.195 0.199 0.051 0.901 RESID 46 (G): 0.973 ----- 7.244 -1.065 ----- 0.296 RESID 47 (A): -2.916 0.137 -3.391 0.981 2.245 0.513 RESID 48 (E): -6.957 -0.026 4.166 -2.341 0.915 -0.534 RESID 51 (P): ----- ----- -2.394 0.117 2.896 ----- RESID 52 (V): 5.987 -0.317 -2.894 0.941 -0.727 0.322 RESID 53 (G): 1.681 ----- -3.311 -0.243 ----- 0.764 RESID 54 (R): -2.169 0.167 -3.008 -1.046 0.577 0.477 RESID 55 (S): 1.939 0.062 -1.458 -0.262 0.270 0.300 RESID 56 (S): -0.353 -0.222 -2.591 0.823 -0.720 0.261 RESID 57 (L): -1.595 -0.225 -2.642 1.077 -0.067 -0.439 RESID 58 (L): -0.863 -0.047 -3.216 0.472 2.267 0.278 RESID 59 (V): -4.480 0.423 -4.220 -3.717 0.924 -0.206 RESID 60 (G): 4.028 ----- -4.671 -1.553 ----- -0.416 RESID 61 (N): 0.167 -0.012 -3.354 0.211 0.481 0.491 RESID 62 (L): 3.159 0.021 -2.114 -0.164 0.351 0.615 RESID 63 (K): -0.989 0.128 -2.939 -0.073 -0.277 0.915 RESID 122 (K): -1.911 0.038 -3.917 -0.912 0.217 -0.488 RESID 123 (R): 2.879 0.095 -3.248 -0.736 -0.125 0.007 RESID 124 (I): -0.057 0.127 -3.059 -0.838 1.221 0.755 RESID 125 (I): 2.754 -0.085 -3.222 -0.294 0.612 0.332 RESID 126 (T): 3.957 0.330 -2.119 -0.795 0.477 0.759 RESID 127 (D): -2.255 ----- -3.107 0.155 -0.441 -0.250 RESID 128 (D): -8.264 -0.083 -1.851 0.347 1.463 -0.312 RESID 129 (E): -0.112 -0.259 -2.215 2.034 -1.521 0.131 RESID 130 (I): 0.031 -0.283 -2.285 -0.409 0.274 -0.367 RESID 131 (I): -1.144 0.029 -2.794 -0.698 -1.941 -0.119 RESID 132 (S): -3.124 -0.038 6.550 -0.700 0.391 -1.115 RESID 133 (L): 5.702 0.112 -0.463 0.141 1.341 0.766 RESID 134 (S): 5.605 0.159 6.201 0.702 1.354 0.476 RESID 135 (I): -3.757 -0.047 -2.088 -1.878 -0.186 0.416 RESID 136 (E): -1.824 -0.134 -3.231 0.227 0.263 -0.816 RESID 137 (F): 3.383 -0.162 -2.648 -1.426 0.459 -0.167 RESID 138 (F): -15.897 0.263 3.753 -1.639 0.302 0.224 RESID 139 (D): -0.377 -0.135 -4.259 -1.832 2.279 -0.264 RESID 140 (Q): 1.342 -0.158 -4.794 -2.319 0.515 -0.216 RESID 141 (N): -0.608 0.019 -3.758 -1.262 -0.095 0.495 RESID 142 (R): 2.760 -0.292 -1.811 2.642 0.324 0.070 RESID 143 (L): 3.566 0.249 -1.170 -0.029 3.127 0.060 RESID 144 (D): 7.750 0.364 -2.144 -1.351 0.906 -0.011 RESID 145 (R): 1.986 -0.310 -1.781 2.475 -1.602 0.242 RESID 146 (K): -0.785 -0.149 -3.230 1.548 -0.553 -0.303 RESID 147 (V): -6.878 0.477 -4.041 -3.341 0.882 -0.789 RESID 148 (N): 7.981 0.279 -3.513 -2.244 0.822 -0.282 RESID 149 (K): 4.265 0.049 -4.016 -1.263 -0.212 0.720 RESID 150 (D): 2.570 -0.016 -3.320 -0.935 -0.284 0.287 RESID 151 (K): 1.282 -0.305 -1.665 2.630 -0.780 0.110 RESID 152 (E): -1.400 0.001 -1.986 0.566 0.021 -0.155 RESID 153 (K): -4.075 -0.268 -2.363 1.473 -1.345 -0.407 RESID 154 (S): -0.035 0.059 -2.993 -0.934 0.594 -0.305 RESID 155 (K): 2.257 -0.130 -2.118 0.416 -0.317 0.286 RESID 156 (E): 2.649 0.072 -1.477 -0.559 2.360 0.016 RESID 157 (E): 3.386 -0.147 -1.737 0.835 0.233 0.127 RESID 158 (V): -1.311 0.148 -2.641 -0.246 1.081 0.053 RESID 159 (N): -4.667 -0.056 -2.654 0.042 -0.774 -0.046 RESID 160 (D): -4.358 -0.040 -2.332 2.219 1.577 -0.208 RESID 161 (K): 2.963 0.088 -3.823 1.592 -0.720 0.429 RESID 162 (R): ----- ----- -2.905 -1.619 ----- ----- RESID 163 (Y): 1.155 -1.152 -2.673 0.739 -2.067 -0.636 RESID 164 (L): -0.147 1.012 -2.137 -1.654 0.687 -0.392 RESID 165 (R): -3.507 -0.050 -0.984 0.057 -0.558 0.197 RESID 167 (P): ----- ----- -3.051 0.166 0.286 ----- RESID 168 (A): -3.148 -0.011 -4.891 -0.125 0.570 -0.308 RESID 169 (A): -5.544 -0.302 -3.652 -0.391 0.400 -0.137 RESID 170 (M): -1.666 -0.731 -3.335 1.315 -0.334 0.297 RESID 171 (T): -0.078 ----- -1.855 0.949 2.009 -0.802 RESID 172 (V): -0.454 -0.143 -2.800 -0.478 -0.626 -0.253 RESID 173 (M): 0.273 0.832 -2.056 0.170 ----- 0.421 RESID 174 (H): 0.321 ----- -2.933 2.422 1.501 0.094 RESID 175 (L): 0.107 -0.114 -2.802 -0.573 0.247 -0.053 RESID 176 (R): -0.301 0.109 -3.035 0.962 -0.167 0.091 RESID 177 (K): 1.067 ----- -1.350 0.476 ----- -0.022 RESID 178 (F): -0.653 0.476 -3.011 -0.197 -0.674 0.809 RESID 179 (L): -4.982 -0.166 -2.870 -1.244 -0.292 -0.505 RESID 180 (R): -1.336 ----- -3.221 0.297 -0.407 -0.325 RESID 181 (S): -2.411 0.147 -3.315 -0.521 0.643 -0.480 RESID 182 (K): -2.730 0.240 -4.211 -1.953 -0.218 -0.162 RESID 183 (M): 0.760 -0.148 -3.560 1.599 1.840 -0.335 RESID 184 (D): 1.384 0.183 -3.092 -0.858 -0.174 0.120 RESID 185 (I): -1.600 -0.130 -2.406 -1.267 -0.227 -0.719 RESID 187 (N): ----- ----- -4.191 0.809 -0.031 ----- RESID 188 (T): 8.600 0.527 -2.061 -2.506 -0.409 -0.796 RESID 189 (F): 2.815 -0.184 -2.038 -0.203 -2.107 -0.161 RESID 190 (Q): 0.520 -0.171 -3.169 -0.654 0.296 -0.113 RESID 191 (I): -0.111 -0.105 -2.482 1.576 ----- 0.162 RESID 192 (D): -3.045 0.074 -3.128 -0.066 1.072 0.169 RESID 193 (V): -1.320 0.138 -3.437 -0.509 0.384 0.497 RESID 194 (M): 1.085 -0.106 -3.909 -0.088 ----- 0.633 RESID 199 (P): ----- ----- -2.354 0.328 -0.472 ----- RESID 200 (L): 4.908 ----- -2.052 1.654 ----- 1.055 RESID 201 (K): -0.698 ----- -3.333 0.200 ----- -1.386 RESID 202 (D): -4.047 ----- -3.943 0.385 2.237 -0.467 RESID 203 (Y): 9.412 0.296 -1.535 -2.380 -0.653 -0.994 RESID 204 (Y): 1.282 -0.158 -2.425 -1.792 0.354 0.011 RESID 205 (T): -4.381 ----- -2.310 -1.006 1.291 0.041 RESID 206 (L): ----- ----- -2.716 -0.574 -0.672 ----- RESID 207 (M): -1.289 0.090 -3.281 -1.332 0.958 -0.081 RESID 208 (D): -0.543 -0.174 -3.206 0.604 0.554 -0.152 RESID 209 (I): -1.293 -0.182 -3.541 -0.428 -0.165 -0.151 RESID 210 (A): -2.998 0.048 -3.118 -0.087 0.651 0.057 RESID 211 (Y): -3.395 0.250 -2.046 -1.227 -0.017 -0.448 RESID 212 (I): 1.883 -0.133 -2.105 0.268 0.730 0.293 RESID 213 (Y): -1.089 -0.013 -3.410 0.977 -1.318 -0.462 RESID 214 (T): -0.472 -0.134 -2.965 -1.025 0.531 -0.121 RESID 215 (W): 0.311 0.401 -1.499 -1.179 -1.042 1.027 RESID 217 (R): ----- ----- -3.052 2.756 ----- ----- RESID 218 (N): -2.254 ----- -3.073 1.109 -0.228 0.894 RESID 219 (G): 11.198 ----- 4.582 -0.149 ----- -0.128 RESID 220 (P): ----- ----- ----- 0.601 ----- ----- RESID 221 (L): -8.072 -0.269 ----- 1.103 ----- 0.817 RESID 222 (P): ----- ----- -2.874 0.506 ----- ----- RESID 223 (L): -3.311 0.000 -1.976 -0.832 0.395 -0.225 RESID 224 (K): 0.767 -0.003 -3.051 0.012 ----- -0.001 RESID 225 (Y): -0.697 0.106 5.985 -0.372 -0.918 0.197 RESID 226 (R): -3.136 0.477 -2.115 -1.678 ----- 0.199 RESID 227 (V): 3.379 -0.416 2.768 0.863 -1.382 0.051 RESID 228 (R): -0.708 ----- ----- 0.463 ----- -0.074 RESID 229 (P): ----- ----- -2.397 0.347 0.045 ----- RESID 230 (T): -1.420 -0.240 -2.326 1.192 -0.622 -0.001 DATA CS_STAT_INFO N RMS: 4.013 ppm Count: 121 Average Difference: 0.295 +/- 4.019 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 104 Average Difference: 0.005 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 3.145 ppm Count: 129 Average Difference: 2.208 +/- 2.248 ppm DATA CS_STAT_INFO CA RMS: 1.204 ppm Count: 132 Average Difference: 0.144 +/- 1.200 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 112 Average Difference: -0.102 +/- 1.248 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 121 Average Difference: -0.027 +/- 0.466 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 119.427 1.871 RESID 32 (Q): HA 4.377 4.377 4.306 0.071 RESID 32 (Q): C 172.890 172.890 174.348 -1.458 RESID 32 (Q): CA 55.993 55.993 55.886 0.107 RESID 32 (Q): CB 29.849 29.849 28.497 1.352 RESID 32 (Q): H 8.505 8.505 8.376 0.129 RESID 33 (I): N 122.786 122.786 119.083 3.703 RESID 33 (I): HA 4.788 4.788 4.939 -0.151 RESID 33 (I): C 173.194 173.194 174.739 -1.545 RESID 33 (I): CA 60.032 60.032 60.202 -0.170 RESID 33 (I): CB 38.885 38.885 39.062 -0.177 RESID 33 (I): H 8.161 8.161 7.600 0.561 RESID 34 (L): N 112.004 112.004 122.775 -10.771 RESID 34 (L): HA 4.680 4.680 5.034 -0.354 RESID 34 (L): C 173.224 173.224 175.919 -2.695 RESID 34 (L): CA 53.839 53.839 53.467 0.372 RESID 34 (L): CB 44.080 44.080 44.845 -0.765 RESID 34 (L): H 9.039 9.039 8.610 0.429 RESID 35 (T): N 117.414 117.414 118.294 -0.880 RESID 35 (T): HA 5.004 5.004 4.874 0.130 RESID 35 (T): C 180.434 180.434 174.009 6.425 RESID 35 (T): CA 62.229 62.229 63.058 -0.829 RESID 35 (T): CB 70.479 70.479 69.393 1.086 RESID 35 (T): H 8.286 8.286 8.498 -0.212 RESID 36 (H): N 125.760 125.760 126.897 -1.137 RESID 36 (H): HA 5.006 5.006 4.982 0.024 RESID 36 (H): C 171.018 171.018 173.057 -2.039 RESID 36 (H): CA 54.205 54.205 55.287 -1.082 RESID 36 (H): CB 34.594 34.594 34.273 0.321 RESID 36 (H): H 9.181 9.181 9.523 -0.342 RESID 37 (V): N 121.504 121.504 125.143 -3.639 RESID 37 (V): HA 5.039 5.039 4.459 0.580 RESID 37 (V): C 173.336 173.336 175.439 -2.103 RESID 37 (V): CA 61.320 61.320 61.679 -0.359 RESID 37 (V): CB 33.434 33.434 32.487 0.947 RESID 37 (V): H 8.694 8.694 8.049 0.645 RESID 38 (I): N 111.643 111.643 122.633 -10.990 RESID 38 (I): HA 4.558 4.558 4.773 -0.215 RESID 38 (I): C 171.603 171.603 175.122 -3.519 RESID 38 (I): CA 58.193 58.193 58.915 -0.722 RESID 38 (I): CB 34.552 34.552 41.167 -6.615 RESID 38 (I): H 9.079 9.079 8.853 0.226 RESID 39 (E): N 125.036 125.036 125.563 -0.527 RESID 39 (E): C 172.668 172.668 176.908 -4.240 RESID 39 (E): CA 57.321 57.321 58.567 -1.246 RESID 39 (E): CB 27.648 27.648 29.777 -2.129 RESID 39 (E): H 9.249 9.249 9.088 0.161 RESID 40 (G): N 119.870 119.870 110.538 9.332 RESID 40 (G): C 171.221 171.221 173.073 -1.852 RESID 40 (G): CA 45.098 45.098 44.880 0.218 RESID 40 (G): H 7.758 7.758 8.567 -0.809 RESID 41 (F): N 120.695 120.695 119.344 1.351 RESID 41 (F): HA 4.637 4.637 4.709 -0.072 RESID 41 (F): C 171.407 171.407 173.883 -2.476 RESID 41 (F): CA 57.729 57.729 56.562 1.167 RESID 41 (F): CB 39.975 39.975 42.638 -2.663 RESID 41 (F): H 8.261 8.261 7.773 0.488 RESID 42 (V): N 123.787 123.787 122.954 0.833 RESID 42 (V): HA 4.573 4.573 4.404 0.169 RESID 42 (V): C 172.696 172.696 175.484 -2.788 RESID 42 (V): CA 62.089 62.089 61.810 0.279 RESID 42 (V): CB 31.790 31.790 32.728 -0.938 RESID 42 (V): H 8.413 8.413 8.500 -0.087 RESID 43 (I): N 125.407 125.407 123.795 1.612 RESID 43 (I): HA 4.694 4.694 4.657 0.037 RESID 43 (I): C 172.628 172.628 173.621 -0.993 RESID 43 (I): CA 59.100 59.100 59.404 -0.304 RESID 43 (I): CB 41.084 41.084 41.419 -0.335 RESID 43 (I): H 9.105 9.105 8.873 0.232 RESID 44 (Q): C 171.672 171.672 174.063 -2.391 RESID 44 (Q): CA 54.045 54.045 54.547 -0.502 RESID 45 (E): N 122.954 122.954 127.137 -4.183 RESID 45 (E): HA 4.720 4.720 5.264 -0.544 RESID 45 (E): C 172.051 172.051 174.797 -2.746 RESID 45 (E): CA 54.192 54.192 54.300 -0.108 RESID 45 (E): CB 33.970 33.970 34.162 -0.192 RESID 45 (E): H 9.416 9.416 8.963 0.453 RESID 46 (G): N 112.293 112.293 109.555 2.738 RESID 46 (G): C 179.548 179.548 172.311 7.237 RESID 46 (G): CA 44.639 44.639 44.768 -0.129 RESID 46 (G): H 9.171 9.171 8.807 0.364 RESID 47 (A): N 121.103 121.103 121.245 -0.142 RESID 47 (A): HA 4.686 4.686 4.826 -0.140 RESID 47 (A): C 173.899 173.899 177.068 -3.169 RESID 47 (A): CA 52.453 52.453 52.092 0.361 RESID 47 (A): CB 20.089 20.089 19.816 0.273 RESID 47 (A): H 8.674 8.674 8.352 0.322 RESID 48 (E): N 116.354 116.354 121.132 -4.778 RESID 48 (E): HA 4.325 4.325 4.522 -0.197 RESID 48 (E): C 179.222 179.222 175.351 3.871 RESID 48 (E): CA 52.544 52.544 54.545 -2.001 RESID 48 (E): CB 30.588 30.588 30.174 0.413 RESID 48 (E): H 7.334 7.334 7.994 -0.660 RESID 51 (P): C 173.468 173.468 174.998 -1.530 RESID 51 (P): CA 63.282 63.282 62.701 0.581 RESID 51 (P): CB 32.479 32.479 31.711 0.768 RESID 52 (V): N 120.185 120.185 118.147 2.038 RESID 52 (V): HA 4.198 4.198 4.273 -0.075 RESID 52 (V): C 174.185 174.185 175.432 -1.247 RESID 52 (V): CA 62.465 62.465 60.117 2.349 RESID 52 (V): CB 32.332 32.332 34.472 -2.140 RESID 52 (V): H 8.382 8.382 7.998 0.384 RESID 53 (G): N 111.987 111.987 109.307 2.680 RESID 53 (G): C 171.018 171.018 174.759 -3.741 RESID 53 (G): CA 45.096 45.096 44.544 0.552 RESID 53 (G): H 8.482 8.482 8.608 -0.126 RESID 54 (R): N 120.598 120.598 116.347 4.251 RESID 54 (R): HA 4.374 4.374 3.991 0.383 RESID 54 (R): C 173.702 173.702 175.214 -1.512 RESID 54 (R): CA 56.237 56.237 56.502 -0.265 RESID 54 (R): CB 31.165 31.165 28.166 2.999 RESID 54 (R): H 8.354 8.354 8.276 0.078 RESID 55 (S): N 116.951 116.951 112.035 4.916 RESID 55 (S): HA 4.487 4.487 4.403 0.084 RESID 55 (S): C 172.151 172.151 176.079 -3.928 RESID 55 (S): CA 58.603 58.603 59.652 -1.049 RESID 55 (S): CB 64.023 64.023 63.867 0.156 RESID 55 (S): H 8.433 8.433 8.097 0.336 RESID 56 (S): N 118.366 118.366 116.492 1.874 RESID 56 (S): HA 4.426 4.426 4.381 0.045 RESID 56 (S): C 171.790 171.790 176.003 -4.213 RESID 56 (S): CA 58.843 58.843 59.585 -0.742 RESID 56 (S): CB 63.886 63.886 62.657 1.230 RESID 56 (S): H 8.479 8.479 8.447 0.032 RESID 57 (L): N 123.132 123.132 121.209 1.923 RESID 57 (L): HA 4.332 4.332 4.276 0.056 RESID 57 (L): C 174.360 174.360 176.933 -2.573 RESID 57 (L): CA 55.644 55.644 55.241 0.403 RESID 57 (L): CB 42.248 42.248 41.616 0.632 RESID 57 (L): H 8.188 8.188 8.063 0.125 RESID 58 (L): N 121.694 121.694 120.804 0.890 RESID 58 (L): HA 4.269 4.269 4.292 -0.023 RESID 58 (L): C 174.447 174.447 175.695 -1.248 RESID 58 (L): CA 55.206 55.206 54.663 0.543 RESID 58 (L): CB 42.166 42.166 40.045 2.121 RESID 58 (L): H 8.048 8.048 7.295 0.753 RESID 59 (V): N 119.344 119.344 122.412 -3.068 RESID 59 (V): HA 4.104 4.104 4.240 -0.136 RESID 59 (V): C 173.731 173.731 175.602 -1.871 RESID 59 (V): CA 62.265 62.265 61.077 1.188 RESID 59 (V): CB 32.578 32.578 34.777 -2.199 RESID 59 (V): H 7.869 7.869 7.618 0.251 RESID 60 (G): N 111.310 111.310 113.566 -2.256 RESID 60 (G): C 171.100 171.100 174.639 -3.539 RESID 60 (G): CA 45.423 45.423 44.892 0.531 RESID 60 (G): H 8.366 8.366 8.551 -0.185 RESID 61 (N): N 118.457 118.457 119.796 -1.339 RESID 61 (N): HA 4.731 4.731 4.683 0.048 RESID 61 (N): C 172.567 172.567 175.331 -2.764 RESID 61 (N): CA 53.239 53.239 53.633 -0.394 RESID 61 (N): CB 38.941 38.941 38.867 0.074 RESID 61 (N): H 8.271 8.271 8.588 -0.317 RESID 62 (L): N 122.057 122.057 122.024 0.033 RESID 62 (L): HA 4.338 4.338 4.528 -0.190 RESID 62 (L): C 174.594 174.594 175.483 -0.889 RESID 62 (L): CA 54.709 54.709 54.268 0.441 RESID 62 (L): CB 42.355 42.355 41.711 0.644 RESID 62 (L): H 8.214 8.214 7.756 0.458 RESID 63 (K): N 120.704 120.704 123.036 -2.332 RESID 63 (K): HA 4.320 4.320 4.290 0.030 RESID 63 (K): C 174.311 174.311 177.526 -3.215 RESID 63 (K): CA 56.465 56.465 55.978 0.487 RESID 63 (K): CB 32.880 32.880 32.812 0.068 RESID 63 (K): H 8.235 8.235 8.293 -0.058 RESID 122 (K): N 121.246 121.246 121.028 0.218 RESID 122 (K): HA 4.329 4.329 4.574 -0.245 RESID 122 (K): C 173.482 173.482 176.902 -3.420 RESID 122 (K): CA 56.356 56.356 55.885 0.471 RESID 122 (K): CB 32.790 32.790 33.131 -0.341 RESID 122 (K): H 8.210 8.210 7.745 0.465 RESID 123 (R): N 121.492 121.492 122.947 -1.455 RESID 123 (R): HA 4.328 4.328 4.186 0.142 RESID 123 (R): C 173.274 173.274 176.368 -3.094 RESID 123 (R): CA 56.241 56.241 57.435 -1.194 RESID 123 (R): CB 30.727 30.727 30.788 -0.061 RESID 123 (R): H 8.268 8.268 8.637 -0.369 RESID 124 (I): N 121.510 121.510 119.112 2.398 RESID 124 (I): HA 4.177 4.177 4.175 0.002 RESID 124 (I): C 173.010 173.010 175.370 -2.360 RESID 124 (I): CA 60.899 60.899 60.182 0.717 RESID 124 (I): CB 38.785 38.785 39.759 -0.974 RESID 124 (I): H 8.091 8.091 7.726 0.365 RESID 125 (I): N 124.636 124.636 126.135 -1.499 RESID 125 (I): HA 4.351 4.351 4.207 0.144 RESID 125 (I): C 173.127 173.127 176.545 -3.418 RESID 125 (I): CA 60.493 60.493 60.852 -0.359 RESID 125 (I): CB 38.996 38.996 37.972 1.024 RESID 125 (I): H 8.164 8.164 8.354 -0.190 RESID 126 (T): N 117.235 117.235 115.050 2.185 RESID 126 (T): HA 4.549 4.549 4.350 0.199 RESID 126 (T): C 172.203 172.203 174.257 -2.054 RESID 126 (T): CA 61.451 61.451 62.033 -0.582 RESID 126 (T): CB 70.441 70.441 69.555 0.886 RESID 126 (T): H 8.284 8.284 8.195 0.089 RESID 127 (D): N 120.162 120.162 120.160 0.002 RESID 127 (D): C 173.340 173.340 175.293 -1.953 RESID 127 (D): CA 55.894 55.894 53.336 2.558 RESID 127 (D): CB 41.182 41.182 41.304 -0.122 RESID 127 (D): H 8.372 8.372 8.402 -0.030 RESID 128 (D): N 117.409 117.409 118.912 -1.503 RESID 128 (D): HA 4.655 4.655 4.649 0.006 RESID 128 (D): C 173.399 173.399 176.159 -2.760 RESID 128 (D): CA 54.063 54.063 53.844 0.219 RESID 128 (D): CB 41.032 41.032 40.490 0.542 RESID 128 (D): H 8.304 8.304 8.125 0.179 RESID 129 (E): N 120.471 120.471 120.717 -0.246 RESID 129 (E): HA 4.275 4.275 4.575 -0.300 RESID 129 (E): C 172.748 172.748 175.121 -2.373 RESID 129 (E): CA 57.283 57.283 55.130 2.153 RESID 129 (E): CB 30.685 30.685 32.257 -1.571 RESID 129 (E): H 7.921 7.921 7.823 0.098 RESID 130 (I): N 123.434 123.434 123.349 0.085 RESID 130 (I): HA 4.483 4.483 4.874 -0.391 RESID 130 (I): C 172.738 172.738 175.097 -2.359 RESID 130 (I): CA 59.035 59.035 59.421 -0.386 RESID 130 (I): CB 38.860 38.860 38.629 0.231 RESID 130 (I): H 8.258 8.258 8.634 -0.376 RESID 131 (I): N 126.817 126.817 128.033 -1.216 RESID 131 (I): HA 4.505 4.505 4.491 0.014 RESID 131 (I): C 171.018 171.018 173.818 -2.800 RESID 131 (I): CA 59.216 59.216 59.953 -0.737 RESID 131 (I): CB 40.351 40.351 42.247 -1.896 RESID 131 (I): H 9.205 9.205 9.229 -0.024 RESID 132 (S): N 120.399 120.399 123.506 -3.107 RESID 132 (S): HA 5.168 5.168 5.311 -0.143 RESID 132 (S): C 180.340 180.340 173.793 6.547 RESID 132 (S): CA 55.977 55.977 56.595 -0.618 RESID 132 (S): CB 64.537 64.537 64.159 0.378 RESID 132 (S): H 7.556 7.556 8.673 -1.117 RESID 133 (L): N 126.365 126.365 120.596 5.769 RESID 133 (L): HA 5.478 5.478 5.375 0.103 RESID 133 (L): C 174.150 174.150 174.573 -0.423 RESID 133 (L): CA 54.284 54.284 54.163 0.122 RESID 133 (L): CB 47.364 47.364 46.022 1.342 RESID 133 (L): H 9.606 9.606 9.011 0.595 RESID 134 (S): N 119.299 119.299 113.681 5.618 RESID 134 (S): HA 5.402 5.402 5.389 0.013 RESID 134 (S): C 179.263 179.263 173.031 6.232 RESID 134 (S): CA 56.521 56.521 55.798 0.723 RESID 134 (S): CB 67.798 67.798 66.443 1.355 RESID 134 (S): H 9.215 9.215 8.655 0.560 RESID 135 (I): N 118.153 118.153 121.785 -3.632 RESID 135 (I): HA 5.059 5.059 5.127 -0.068 RESID 135 (I): C 171.321 171.321 173.577 -2.256 RESID 135 (I): CA 58.382 58.382 60.268 -1.886 RESID 135 (I): CB 41.079 41.079 41.268 -0.189 RESID 135 (I): H 8.849 8.849 8.568 0.281 RESID 136 (E): N 126.001 126.001 127.804 -1.803 RESID 136 (E): HA 4.736 4.736 4.880 -0.144 RESID 136 (E): C 171.027 171.027 174.074 -3.047 RESID 136 (E): CA 54.117 54.117 53.712 0.405 RESID 136 (E): CB 34.044 34.044 33.525 0.519 RESID 136 (E): H 8.108 8.108 8.678 -0.570 RESID 137 (F): N 125.556 125.556 122.033 3.523 RESID 137 (F): HA 3.933 3.933 4.042 -0.109 RESID 137 (F): C 172.214 172.214 175.023 -2.809 RESID 137 (F): CA 56.963 56.963 58.308 -1.345 RESID 137 (F): CB 39.855 39.855 39.287 0.568 RESID 137 (F): H 8.800 8.800 8.749 0.051 RESID 138 (F): N 112.517 112.517 128.277 -15.760 RESID 138 (F): HA 4.262 4.262 4.041 0.221 RESID 138 (F): C 179.401 179.401 175.305 4.096 RESID 138 (F): CA 57.176 57.176 58.839 -1.663 RESID 138 (F): CB 40.511 40.511 40.017 0.494 RESID 138 (F): H 8.375 8.375 8.261 0.114 RESID 139 (D): N 123.775 123.775 124.466 -0.691 RESID 139 (D): HA 4.174 4.174 4.404 -0.230 RESID 139 (D): C 172.982 172.982 175.912 -2.930 RESID 139 (D): CA 52.794 52.794 52.641 0.153 RESID 139 (D): CB 41.805 41.805 38.546 3.259 RESID 139 (D): H 7.474 7.474 7.647 -0.173 RESID 140 (Q): N 122.811 122.811 120.342 2.469 RESID 140 (Q): HA 3.906 3.906 4.242 -0.336 RESID 140 (Q): C 173.219 173.219 177.339 -4.120 RESID 140 (Q): CA 57.008 57.008 58.254 -1.246 RESID 140 (Q): CB 29.069 29.069 28.980 0.089 RESID 140 (Q): H 8.166 8.166 8.246 -0.080 RESID 141 (N): N 117.783 117.783 116.827 0.956 RESID 141 (N): HA 4.675 4.675 4.686 -0.011 RESID 141 (N): C 172.731 172.731 176.292 -3.561 RESID 141 (N): CA 53.989 53.989 54.913 -0.925 RESID 141 (N): CB 38.742 38.742 38.568 0.174 RESID 141 (N): H 8.400 8.400 8.457 -0.057 RESID 142 (R): N 119.984 119.984 117.602 2.382 RESID 142 (R): HA 4.209 4.209 4.411 -0.202 RESID 142 (R): C 173.887 173.887 176.356 -2.469 RESID 142 (R): CA 56.765 56.765 55.407 1.358 RESID 142 (R): CB 30.337 30.337 30.393 -0.056 RESID 142 (R): H 7.752 7.752 7.888 -0.136 RESID 143 (L): N 121.665 121.665 117.415 4.250 RESID 143 (L): HA 4.236 4.236 3.987 0.249 RESID 143 (L): C 174.544 174.544 175.499 -0.955 RESID 143 (L): CA 55.734 55.734 55.494 0.240 RESID 143 (L): CB 42.130 42.130 39.465 2.665 RESID 143 (L): H 8.044 8.044 8.093 -0.049 RESID 144 (D): N 119.957 119.957 115.665 4.292 RESID 144 (D): HA 4.546 4.546 4.229 0.317 RESID 144 (D): C 173.546 173.546 175.413 -1.867 RESID 144 (D): CA 54.542 54.542 55.649 -1.107 RESID 144 (D): CB 41.024 41.024 40.208 0.816 RESID 144 (D): H 8.183 8.183 7.925 0.258 RESID 145 (R): N 120.612 120.612 118.129 2.483 RESID 145 (R): HA 4.298 4.298 4.553 -0.255 RESID 145 (R): C 173.562 173.562 175.227 -1.665 RESID 145 (R): CA 56.344 56.344 54.451 1.893 RESID 145 (R): CB 30.505 30.505 31.803 -1.298 RESID 145 (R): H 8.000 8.000 7.784 0.216 RESID 146 (K): N 121.531 121.531 122.085 -0.554 RESID 146 (K): HA 4.314 4.314 4.551 -0.237 RESID 146 (K): C 173.980 173.980 176.859 -2.879 RESID 146 (K): CA 56.645 56.645 54.940 1.705 RESID 146 (K): CB 32.685 32.685 35.253 -2.568 RESID 146 (K): H 8.265 8.265 8.551 -0.286 RESID 147 (V): N 119.729 119.729 127.099 -7.370 RESID 147 (V): HA 4.107 4.107 3.633 0.474 RESID 147 (V): C 173.039 173.039 177.248 -4.209 RESID 147 (V): CA 62.398 62.398 66.392 -3.994 RESID 147 (V): CB 32.767 32.767 31.834 0.933 RESID 147 (V): H 7.992 7.992 8.838 -0.846 RESID 148 (N): N 121.997 121.997 117.141 4.856 RESID 148 (N): HA 4.718 4.718 4.645 0.073 RESID 148 (N): C 172.554 172.554 177.678 -5.124 RESID 148 (N): CA 53.229 53.229 56.018 -2.789 RESID 148 (N): CB 39.067 39.067 37.709 1.357 RESID 148 (N): H 8.424 8.424 8.638 -0.214 RESID 149 (K): N 122.015 122.015 118.872 3.143 RESID 149 (K): HA 4.347 4.347 4.143 0.204 RESID 149 (K): C 173.647 173.647 178.227 -4.580 RESID 149 (K): CA 56.874 56.874 58.484 -1.610 RESID 149 (K): CB 32.805 32.805 32.379 0.426 RESID 149 (K): H 8.325 8.325 7.344 0.981 RESID 150 (D): N 120.233 120.233 118.585 1.648 RESID 150 (D): HA 4.577 4.577 4.542 0.035 RESID 150 (D): C 173.697 173.697 176.593 -2.896 RESID 150 (D): CA 54.829 54.829 56.036 -1.207 RESID 150 (D): CB 41.141 41.141 41.630 -0.490 RESID 150 (D): H 8.304 8.304 8.212 0.092 RESID 151 (K): N 120.659 120.659 119.273 1.386 RESID 151 (K): HA 4.252 4.252 4.516 -0.264 RESID 151 (K): C 174.079 174.079 174.678 -0.599 RESID 151 (K): CA 56.884 56.884 55.733 1.151 RESID 151 (K): CB 32.810 32.810 34.260 -1.450 RESID 151 (K): H 8.112 8.112 8.141 -0.029 RESID 152 (E): N 120.662 120.662 126.306 -5.644 RESID 152 (E): HA 4.274 4.274 4.155 0.119 RESID 152 (E): C 173.964 173.964 175.747 -1.783 RESID 152 (E): CA 56.925 56.925 57.522 -0.597 RESID 152 (E): CB 29.986 29.986 29.886 0.100 RESID 152 (E): H 8.307 8.307 8.600 -0.293 RESID 153 (K): N 121.449 121.449 124.658 -3.209 RESID 153 (K): HA 4.318 4.318 4.506 -0.188 RESID 153 (K): C 174.037 174.037 176.009 -1.972 RESID 153 (K): CA 56.577 56.577 55.689 0.888 RESID 153 (K): CB 32.881 32.881 33.854 -0.973 RESID 153 (K): H 8.218 8.218 8.357 -0.139 RESID 154 (S): N 116.641 116.641 114.923 1.718 RESID 154 (S): HA 4.441 4.441 4.311 0.130 RESID 154 (S): C 171.925 171.925 175.527 -3.602 RESID 154 (S): CA 58.614 58.614 59.907 -1.293 RESID 154 (S): CB 64.023 64.023 63.331 0.692 RESID 154 (S): H 8.281 8.281 8.615 -0.334 RESID 155 (K): N 122.684 122.684 121.960 0.724 RESID 155 (K): HA 4.316 4.316 4.092 0.224 RESID 155 (K): C 173.751 173.751 176.510 -2.759 RESID 155 (K): CA 56.743 56.743 57.441 -0.698 RESID 155 (K): CB 32.893 32.893 32.649 0.244 RESID 155 (K): H 8.301 8.301 7.764 0.537 RESID 156 (E): N 121.031 121.031 116.146 4.885 RESID 156 (E): HA 4.287 4.287 4.078 0.209 RESID 156 (E): C 173.666 173.666 175.025 -1.359 RESID 156 (E): CA 56.772 56.772 57.345 -0.573 RESID 156 (E): CB 30.159 30.159 27.939 2.220 RESID 156 (E): H 8.336 8.336 8.769 -0.433 RESID 157 (E): N 122.034 122.034 118.329 3.705 RESID 157 (E): HA 4.340 4.340 4.490 -0.150 RESID 157 (E): C 173.624 173.624 174.992 -1.368 RESID 157 (E): CA 56.491 56.491 55.993 0.498 RESID 157 (E): CB 30.342 30.342 30.876 -0.534 RESID 157 (E): H 8.322 8.322 8.374 -0.052 RESID 158 (V): N 120.884 120.884 122.082 -1.198 RESID 158 (V): HA 4.161 4.161 4.253 -0.092 RESID 158 (V): C 172.971 172.971 174.700 -1.729 RESID 158 (V): CA 62.453 62.453 61.854 0.599 RESID 158 (V): CB 32.772 32.772 32.137 0.635 RESID 158 (V): H 8.145 8.145 8.121 0.024 RESID 159 (N): N 122.369 122.369 125.533 -3.164 RESID 159 (N): HA 4.837 4.837 4.976 -0.139 RESID 159 (N): C 171.947 171.947 174.365 -2.418 RESID 159 (N): CA 53.154 53.154 52.931 0.223 RESID 159 (N): CB 39.298 39.298 40.297 -0.999 RESID 159 (N): H 8.484 8.484 8.633 -0.149 RESID 160 (D): N 121.605 121.605 124.522 -2.917 RESID 160 (D): HA 4.659 4.659 4.550 0.109 RESID 160 (D): C 172.660 172.660 174.900 -2.240 RESID 160 (D): CA 54.725 54.725 53.904 0.821 RESID 160 (D): CB 41.617 41.617 39.789 1.828 RESID 160 (D): H 8.429 8.429 8.615 -0.186 RESID 161 (K): N 121.916 121.916 117.982 3.934 RESID 161 (K): HA 4.793 4.793 4.539 0.254 RESID 161 (K): C 172.337 172.337 174.447 -2.110 RESID 161 (K): CA 56.332 56.332 55.087 1.245 RESID 161 (K): CB 34.504 34.504 34.812 -0.308 RESID 161 (K): H 8.014 8.014 7.902 0.112 RESID 162 (R): C 171.159 171.159 174.603 -3.444 RESID 162 (R): CA 53.416 53.416 54.727 -1.311 RESID 163 (Y): N 120.053 120.053 119.026 1.027 RESID 163 (Y): HA 4.132 4.132 5.507 -1.375 RESID 163 (Y): C 172.009 172.009 174.737 -2.728 RESID 163 (Y): CA 57.862 57.862 56.975 0.887 RESID 163 (Y): CB 39.659 39.659 41.712 -2.053 RESID 163 (Y): H 8.122 8.122 9.209 -1.087 RESID 164 (L): N 120.437 120.437 120.531 -0.094 RESID 164 (L): HA 6.000 6.000 4.860 1.140 RESID 164 (L): C 172.597 172.597 174.750 -2.153 RESID 164 (L): CA 52.695 52.695 54.370 -1.675 RESID 164 (L): CB 46.992 46.992 46.376 0.616 RESID 164 (L): H 8.813 8.813 9.432 -0.619 RESID 165 (R): N 122.353 122.353 125.884 -3.531 RESID 165 (R): HA 5.054 5.054 5.007 0.047 RESID 165 (R): C 173.555 173.555 174.442 -0.887 RESID 165 (R): CA 55.242 55.242 55.251 -0.009 RESID 165 (R): CB 31.586 31.586 32.092 -0.506 RESID 165 (R): H 8.686 8.686 8.333 0.353 RESID 167 (P): C 174.132 174.132 177.031 -2.899 RESID 167 (P): CA 63.273 63.273 63.151 0.122 RESID 167 (P): CB 32.252 32.252 31.968 0.283 RESID 168 (A): N 125.486 125.486 128.581 -3.095 RESID 168 (A): HA 3.884 3.884 3.902 -0.018 RESID 168 (A): C 173.681 173.681 178.568 -4.887 RESID 168 (A): CA 54.670 54.670 54.798 -0.128 RESID 168 (A): CB 19.061 19.061 18.503 0.558 RESID 168 (A): H 8.532 8.532 9.002 -0.470 RESID 169 (A): N 114.049 114.049 119.653 -5.604 RESID 169 (A): HA 3.921 3.921 4.228 -0.307 RESID 169 (A): C 173.817 173.817 177.489 -3.672 RESID 169 (A): CA 52.201 52.201 52.575 -0.374 RESID 169 (A): CB 19.175 19.175 18.751 0.424 RESID 169 (A): H 7.850 7.850 8.055 -0.205 RESID 170 (M): N 117.453 117.453 118.719 -1.266 RESID 170 (M): HA 3.132 3.132 3.914 -0.782 RESID 170 (M): C 171.931 171.931 175.074 -3.143 RESID 170 (M): CA 57.039 57.039 55.685 1.354 RESID 170 (M): CB 33.494 33.494 33.980 -0.486 RESID 170 (M): H 7.336 7.336 7.057 0.279 RESID 171 (T): N 112.924 112.924 113.013 -0.089 RESID 171 (T): C 174.458 174.458 176.310 -1.852 RESID 171 (T): CA 60.449 60.449 59.491 0.958 RESID 171 (T): CB 73.914 73.914 71.871 2.043 RESID 171 (T): H 8.158 8.158 9.070 -0.912 RESID 172 (V): N 121.351 121.351 121.788 -0.437 RESID 172 (V): HA 3.367 3.367 3.512 -0.145 RESID 172 (V): C 174.646 174.646 177.446 -2.800 RESID 172 (V): CA 66.934 66.934 67.412 -0.478 RESID 172 (V): CB 31.002 31.002 31.628 -0.626 RESID 172 (V): H 8.427 8.427 8.675 -0.248 RESID 173 (M): N 119.770 119.770 119.469 0.301 RESID 173 (M): HA 4.716 4.716 3.887 0.829 RESID 173 (M): C 175.761 175.761 177.810 -2.049 RESID 173 (M): CA 59.579 59.579 59.410 0.169 RESID 173 (M): H 8.274 8.274 7.848 0.426 RESID 174 (H): N 118.083 118.083 117.766 0.317 RESID 174 (H): C 175.143 175.143 178.084 -2.941 RESID 174 (H): CA 62.053 62.053 59.494 2.559 RESID 174 (H): CB 31.273 31.273 29.789 1.484 RESID 174 (H): H 7.546 7.546 7.418 0.128 RESID 175 (L): N 120.035 120.035 119.942 0.093 RESID 175 (L): HA 3.972 3.972 4.099 -0.127 RESID 175 (L): C 175.707 175.707 178.521 -2.814 RESID 175 (L): CA 57.665 57.665 58.252 -0.587 RESID 175 (L): CB 41.947 41.947 41.720 0.227 RESID 175 (L): H 8.087 8.087 8.145 -0.058 RESID 176 (R): N 119.522 119.522 119.822 -0.300 RESID 176 (R): HA 3.995 3.995 3.894 0.101 RESID 176 (R): C 175.173 175.173 178.216 -3.043 RESID 176 (R): CA 61.000 61.000 60.043 0.957 RESID 176 (R): CB 29.818 29.818 29.991 -0.173 RESID 176 (R): H 8.862 8.862 8.777 0.085 RESID 177 (K): N 118.824 118.824 117.767 1.057 RESID 177 (K): C 176.972 176.972 178.327 -1.355 RESID 177 (K): CA 60.238 60.238 59.771 0.467 RESID 177 (K): H 7.871 7.871 7.903 -0.032 RESID 178 (F): N 120.229 120.229 120.883 -0.654 RESID 178 (F): HA 4.563 4.563 4.135 0.428 RESID 178 (F): C 173.298 173.298 176.318 -3.020 RESID 178 (F): CA 60.877 60.877 61.107 -0.230 RESID 178 (F): CB 38.358 38.358 39.068 -0.710 RESID 178 (F): H 8.225 8.225 7.428 0.797 RESID 179 (L): N 116.477 116.477 121.475 -4.998 RESID 179 (L): HA 3.187 3.187 3.360 -0.173 RESID 179 (L): C 175.555 175.555 178.427 -2.872 RESID 179 (L): CA 57.350 57.350 58.601 -1.251 RESID 179 (L): CB 40.749 40.749 41.050 -0.301 RESID 179 (L): H 8.278 8.278 8.798 -0.520 RESID 180 (R): N 117.566 117.566 118.904 -1.338 RESID 180 (R): C 175.397 175.397 178.612 -3.215 RESID 180 (R): CA 60.099 60.099 59.801 0.298 RESID 180 (R): CB 29.593 29.593 30.000 -0.407 RESID 180 (R): H 8.313 8.313 8.642 -0.329 RESID 181 (S): N 111.700 111.700 114.104 -2.404 RESID 181 (S): HA 4.308 4.308 4.141 0.167 RESID 181 (S): C 173.386 173.386 176.675 -3.289 RESID 181 (S): CA 60.568 60.568 61.063 -0.495 RESID 181 (S): CB 63.358 63.358 62.644 0.714 RESID 181 (S): H 7.459 7.459 7.927 -0.468 RESID 182 (K): N 120.559 120.559 123.235 -2.676 RESID 182 (K): HA 4.023 4.023 3.766 0.257 RESID 182 (K): C 174.415 174.415 178.597 -4.182 RESID 182 (K): CA 56.469 56.469 58.408 -1.939 RESID 182 (K): CB 31.555 31.555 31.775 -0.220 RESID 182 (K): H 7.874 7.874 8.031 -0.157 RESID 183 (M): N 114.521 114.521 113.749 0.772 RESID 183 (M): HA 4.367 4.367 4.510 -0.143 RESID 183 (M): C 171.827 171.827 175.382 -3.555 RESID 183 (M): CA 54.994 54.994 53.392 1.603 RESID 183 (M): CB 33.545 33.545 31.700 1.845 RESID 183 (M): H 7.544 7.544 7.874 -0.330 RESID 184 (D): N 120.895 120.895 119.502 1.393 RESID 184 (D): HA 4.457 4.457 4.269 0.188 RESID 184 (D): C 172.168 172.168 175.257 -3.089 RESID 184 (D): CA 54.302 54.302 55.155 -0.853 RESID 184 (D): CB 39.505 39.505 39.673 -0.168 RESID 184 (D): H 7.818 7.818 7.690 0.128 RESID 185 (I): N 118.841 118.841 120.434 -1.593 RESID 185 (I): HA 4.376 4.376 4.502 -0.126 RESID 185 (I): C 172.091 172.091 174.498 -2.407 RESID 185 (I): CA 57.666 57.666 58.932 -1.266 RESID 185 (I): CB 38.908 38.908 39.126 -0.218 RESID 185 (I): H 7.613 7.613 8.327 -0.714 RESID 187 (N): C 172.673 172.673 176.863 -4.190 RESID 187 (N): CA 55.536 55.536 54.724 0.812 RESID 187 (N): CB 37.925 37.925 37.958 -0.033 RESID 188 (T): N 123.644 123.644 115.037 8.607 RESID 188 (T): HA 4.508 4.508 3.983 0.525 RESID 188 (T): C 171.522 171.522 173.580 -2.058 RESID 188 (T): CA 62.363 62.363 64.862 -2.499 RESID 188 (T): CB 68.582 68.582 68.991 -0.409 RESID 188 (T): H 7.279 7.279 8.075 -0.796 RESID 189 (F): N 121.144 121.144 118.339 2.805 RESID 189 (F): HA 5.080 5.080 5.269 -0.189 RESID 189 (F): C 172.260 172.260 174.299 -2.039 RESID 189 (F): CA 56.610 56.610 56.814 -0.204 RESID 189 (F): CB 40.834 40.834 42.951 -2.117 RESID 189 (F): H 8.097 8.097 8.261 -0.164 RESID 190 (Q): N 120.566 120.566 120.048 0.518 RESID 190 (Q): HA 4.622 4.622 4.799 -0.177 RESID 190 (Q): C 171.540 171.540 174.718 -3.178 RESID 190 (Q): CA 54.152 54.152 54.809 -0.657 RESID 190 (Q): CB 31.691 31.691 31.402 0.289 RESID 190 (Q): H 9.314 9.314 9.433 -0.119 RESID 191 (I): N 122.333 122.333 122.443 -0.110 RESID 191 (I): HA 4.997 4.997 5.114 -0.117 RESID 191 (I): C 172.906 172.906 175.395 -2.489 RESID 191 (I): CA 59.643 59.643 58.080 1.563 RESID 191 (I): H 8.624 8.624 8.469 0.155 RESID 192 (D): N 126.308 126.308 129.360 -3.052 RESID 192 (D): HA 5.032 5.032 4.967 0.065 RESID 192 (D): C 172.063 172.063 175.197 -3.134 RESID 192 (D): CA 52.993 52.993 53.066 -0.073 RESID 192 (D): CB 43.177 43.177 42.130 1.047 RESID 192 (D): H 8.843 8.843 8.688 0.155 RESID 193 (V): N 123.579 123.579 124.902 -1.323 RESID 193 (V): HA 4.705 4.705 4.575 0.130 RESID 193 (V): C 171.710 171.710 175.149 -3.439 RESID 193 (V): CA 61.806 61.806 62.315 -0.509 RESID 193 (V): CB 32.648 32.648 32.278 0.370 RESID 193 (V): H 8.972 8.972 8.479 0.493 RESID 194 (M): N 124.621 124.621 123.528 1.093 RESID 194 (M): HA 5.051 5.051 5.156 -0.105 RESID 194 (M): C 171.699 171.699 175.607 -3.908 RESID 194 (M): CA 54.275 54.275 54.362 -0.087 RESID 194 (M): H 9.351 9.351 8.718 0.633 RESID 199 (P): C 174.141 174.141 176.495 -2.354 RESID 199 (P): CA 62.910 62.910 62.583 0.327 RESID 199 (P): CB 31.984 31.984 32.458 -0.474 RESID 200 (L): N 124.333 124.333 119.421 4.912 RESID 200 (L): C 173.978 173.978 176.029 -2.051 RESID 200 (L): CA 55.005 55.005 53.353 1.652 RESID 200 (L): H 8.946 8.946 7.893 1.053 RESID 201 (K): N 119.490 119.490 120.188 -0.698 RESID 201 (K): C 173.812 173.812 177.145 -3.333 RESID 201 (K): CA 55.172 55.172 54.968 0.204 RESID 201 (K): H 6.156 6.156 7.543 -1.387 RESID 202 (D): N 118.769 118.769 122.816 -4.047 RESID 202 (D): C 173.325 173.325 177.264 -3.939 RESID 202 (D): CA 57.083 57.083 56.697 0.386 RESID 202 (D): CB 42.097 42.097 39.860 2.237 RESID 202 (D): H 8.323 8.323 8.791 -0.468 RESID 203 (Y): N 123.912 123.912 114.490 9.422 RESID 203 (Y): HA 4.677 4.677 4.377 0.300 RESID 203 (Y): C 173.865 173.865 175.397 -1.532 RESID 203 (Y): CA 55.428 55.428 57.803 -2.375 RESID 203 (Y): CB 37.311 37.311 37.965 -0.653 RESID 203 (Y): H 6.415 6.415 7.407 -0.992 RESID 204 (Y): N 121.987 121.987 120.707 1.280 RESID 204 (Y): HA 4.325 4.325 4.483 -0.158 RESID 204 (Y): C 174.129 174.129 176.555 -2.426 RESID 204 (Y): CA 55.694 55.694 57.484 -1.790 RESID 204 (Y): CB 37.095 37.095 36.742 0.353 RESID 204 (Y): H 7.017 7.017 7.005 0.012 RESID 205 (T): N 112.182 112.182 116.563 -4.381 RESID 205 (T): C 173.922 173.922 176.233 -2.311 RESID 205 (T): CA 60.143 60.143 61.149 -1.006 RESID 205 (T): CB 71.736 71.736 70.449 1.287 RESID 205 (T): H 9.295 9.295 9.256 0.039 RESID 206 (L): C 176.059 176.059 178.779 -2.720 RESID 206 (L): CA 58.235 58.235 58.811 -0.576 RESID 206 (L): CB 41.167 41.167 41.847 -0.680 RESID 207 (M): N 116.945 116.945 118.242 -1.297 RESID 207 (M): HA 4.014 4.014 3.926 0.088 RESID 207 (M): C 174.892 174.892 178.174 -3.282 RESID 207 (M): CA 58.351 58.351 59.687 -1.336 RESID 207 (M): CB 32.856 32.856 31.901 0.955 RESID 207 (M): H 7.906 7.906 7.993 -0.087 RESID 208 (D): N 119.614 119.614 120.160 -0.546 RESID 208 (D): HA 4.124 4.124 4.299 -0.175 RESID 208 (D): C 175.552 175.552 178.759 -3.207 RESID 208 (D): CA 58.021 58.021 57.420 0.601 RESID 208 (D): CB 40.463 40.463 39.911 0.552 RESID 208 (D): H 8.028 8.028 8.182 -0.154 RESID 209 (I): N 118.640 118.640 119.931 -1.291 RESID 209 (I): HA 3.404 3.404 3.588 -0.184 RESID 209 (I): C 174.173 174.173 177.715 -3.542 RESID 209 (I): CA 64.926 64.926 65.354 -0.428 RESID 209 (I): CB 37.446 37.446 37.614 -0.168 RESID 209 (I): H 7.881 7.881 8.035 -0.154 RESID 210 (A): N 119.732 119.732 122.732 -3.000 RESID 210 (A): HA 4.100 4.100 4.053 0.047 RESID 210 (A): C 176.500 176.500 179.619 -3.119 RESID 210 (A): CA 55.106 55.106 55.194 -0.088 RESID 210 (A): CB 18.765 18.765 18.114 0.650 RESID 210 (A): H 8.095 8.095 8.039 0.056 RESID 211 (Y): N 116.591 116.591 119.992 -3.401 RESID 211 (Y): HA 4.451 4.451 4.200 0.251 RESID 211 (Y): C 176.207 176.207 178.258 -2.051 RESID 211 (Y): CA 60.611 60.611 61.843 -1.232 RESID 211 (Y): CB 38.703 38.703 38.719 -0.016 RESID 211 (Y): H 7.975 7.975 8.421 -0.446 RESID 212 (I): N 121.945 121.945 120.064 1.881 RESID 212 (I): HA 3.301 3.301 3.434 -0.133 RESID 212 (I): C 174.863 174.863 176.967 -2.104 RESID 212 (I): CA 65.063 65.063 64.797 0.266 RESID 212 (I): CB 38.612 38.612 37.881 0.731 RESID 212 (I): H 8.939 8.939 8.648 0.291 RESID 213 (Y): N 114.636 114.636 115.721 -1.085 RESID 213 (Y): HA 4.402 4.402 4.415 -0.013 RESID 213 (Y): C 172.046 172.046 175.457 -3.411 RESID 213 (Y): CA 58.603 58.603 57.625 0.978 RESID 213 (Y): CB 36.358 36.358 37.679 -1.321 RESID 213 (Y): H 7.689 7.689 8.149 -0.460 RESID 214 (T): N 114.063 114.063 114.531 -0.468 RESID 214 (T): HA 3.746 3.746 3.880 -0.134 RESID 214 (T): C 171.109 171.109 174.073 -2.964 RESID 214 (T): CA 62.092 62.092 63.115 -1.023 RESID 214 (T): CB 68.076 68.076 67.545 0.531 RESID 214 (T): H 7.401 7.401 7.523 -0.122 RESID 215 (W): N 122.261 122.261 121.937 0.324 RESID 215 (W): HA 4.943 4.943 4.540 0.403 RESID 215 (W): C 174.798 174.798 176.262 -1.464 RESID 215 (W): CA 57.240 57.240 58.419 -1.179 RESID 215 (W): CB 29.181 29.181 30.228 -1.047 RESID 215 (W): H 8.708 8.708 7.682 1.026 RESID 217 (R): C 171.332 171.332 174.230 -2.898 RESID 217 (R): CA 58.183 58.183 55.458 2.725 RESID 218 (N): N 115.764 115.764 117.960 -2.196 RESID 218 (N): C 171.914 171.914 175.140 -3.226 RESID 218 (N): CA 53.236 53.236 52.101 1.135 RESID 218 (N): CB 37.782 37.782 38.515 -0.733 RESID 218 (N): H 8.391 8.391 7.526 0.865 RESID 219 (G): N 124.764 124.764 113.516 11.248 RESID 219 (G): C 176.892 176.892 172.268 4.624 RESID 219 (G): CA 44.227 44.227 44.407 -0.180 RESID 219 (G): H 7.861 7.861 7.870 -0.009 RESID 220 (P): CA 63.087 63.087 62.483 0.604 RESID 221 (L): N 114.840 114.840 122.972 -8.132 RESID 221 (L): HA 3.850 3.850 4.120 -0.270 RESID 221 (L): CA 53.397 53.397 52.297 1.100 RESID 221 (L): H 8.807 8.807 8.068 0.739 RESID 222 (P): C 173.008 173.008 175.871 -2.863 RESID 222 (P): CA 62.281 62.281 61.835 0.446 RESID 223 (L): N 122.247 122.247 125.588 -3.341 RESID 223 (L): HA 5.058 5.058 5.060 -0.002 RESID 223 (L): C 174.404 174.404 176.421 -2.017 RESID 223 (L): CA 52.670 52.670 53.510 -0.840 RESID 223 (L): CB 44.985 44.985 44.547 0.438 RESID 223 (L): H 8.647 8.647 8.875 -0.228 RESID 224 (K): N 119.916 119.916 119.154 0.762 RESID 224 (K): HA 5.788 5.788 5.749 0.039 RESID 224 (K): C 172.481 172.481 175.501 -3.020 RESID 224 (K): CA 54.000 54.000 54.068 -0.068 RESID 224 (K): H 8.914 8.914 8.918 -0.004 RESID 225 (Y): N 116.282 116.282 116.972 -0.690 RESID 225 (Y): HA 5.924 5.924 5.825 0.099 RESID 225 (Y): C 178.853 178.853 172.859 5.994 RESID 225 (Y): CA 55.752 55.752 56.131 -0.379 RESID 225 (Y): CB 41.837 41.837 42.782 -0.945 RESID 225 (Y): H 8.548 8.548 8.492 0.056 RESID 226 (R): N 117.323 117.323 120.498 -3.175 RESID 226 (R): HA 4.808 4.808 4.308 0.500 RESID 226 (R): C 171.322 171.322 173.456 -2.134 RESID 226 (R): CA 53.931 53.931 55.615 -1.684 RESID 226 (R): H 8.700 8.700 8.519 0.181 RESID 227 (V): N 121.121 121.121 117.757 3.364 RESID 227 (V): HA 5.232 5.232 5.667 -0.435 RESID 227 (V): C 177.885 177.885 175.134 2.751 RESID 227 (V): CA 60.325 60.325 59.480 0.846 RESID 227 (V): CB 33.767 33.767 35.180 -1.413 RESID 227 (V): H 8.481 8.481 8.484 -0.003 RESID 228 (R): N 123.851 123.851 124.567 -0.716 RESID 228 (R): CA 52.965 52.965 52.508 0.457 RESID 228 (R): H 9.015 9.015 9.099 -0.084 RESID 229 (P): C 174.052 174.052 176.453 -2.401 RESID 229 (P): CA 63.012 63.012 62.669 0.343 RESID 229 (P): CB 32.009 32.009 31.967 0.042 RESID 230 (T): N 115.722 115.722 117.147 -1.425 RESID 230 (T): HA 4.236 4.236 4.479 -0.243 RESID 230 (T): C 171.693 171.693 174.022 -2.329 RESID 230 (T): CA 62.551 62.551 61.363 1.188 RESID 230 (T): CB 69.865 69.865 70.489 -0.624 RESID 230 (T): H 8.073 8.073 8.076 -0.003 N HA C CA CB H RESID 33 (I): 3.703 -0.151 -1.545 -0.170 -0.177 0.561 RESID 34 (L): -10.771 -0.354 -2.695 0.372 -0.765 0.429 RESID 35 (T): -0.880 0.130 6.425 -0.829 1.086 -0.212 RESID 36 (H): -1.137 0.024 -2.039 -1.082 0.321 -0.342 RESID 37 (V): -3.639 0.580 -2.103 -0.359 0.947 0.645 RESID 38 (I): -10.990 -0.215 -3.519 -0.722 -6.615 0.226 RESID 39 (E): -0.527 ----- -4.240 -1.246 -2.129 0.161 RESID 40 (G): 9.332 ----- -1.852 0.218 ----- -0.809 RESID 41 (F): 1.351 -0.072 -2.476 1.167 -2.663 0.488 RESID 42 (V): 0.833 0.169 -2.788 0.279 -0.938 -0.087 RESID 43 (I): 1.612 0.037 -0.993 -0.304 -0.335 0.232 RESID 44 (Q): ----- ----- -2.391 -0.502 ----- ----- RESID 45 (E): -4.183 -0.544 -2.746 -0.108 -0.192 0.453 RESID 46 (G): 2.738 ----- 7.237 -0.129 ----- 0.364 RESID 47 (A): -0.142 -0.140 -3.169 0.361 0.273 0.322 RESID 48 (E): -4.778 -0.197 3.871 -2.001 0.413 -0.660 RESID 51 (P): ----- ----- -1.530 0.581 0.768 ----- RESID 52 (V): 2.038 -0.075 -1.247 2.349 -2.140 0.384 RESID 53 (G): 2.680 ----- -3.741 0.552 ----- -0.126 RESID 54 (R): 4.251 0.383 -1.512 -0.265 2.999 0.078 RESID 55 (S): 4.916 0.084 -3.928 -1.049 0.156 0.336 RESID 56 (S): 1.874 0.045 -4.213 -0.742 1.230 0.032 RESID 57 (L): 1.923 0.056 -2.573 0.403 0.632 0.125 RESID 58 (L): 0.890 -0.023 -1.248 0.543 2.121 0.753 RESID 59 (V): -3.068 -0.136 -1.871 1.188 -2.199 0.251 RESID 60 (G): -2.256 ----- -3.539 0.531 ----- -0.185 RESID 61 (N): -1.339 0.048 -2.764 -0.394 0.074 -0.317 RESID 62 (L): 0.033 -0.190 -0.889 0.441 0.644 0.458 RESID 63 (K): -2.332 0.030 -3.215 0.487 0.068 -0.058 RESID 122 (K): 0.218 -0.245 -3.420 0.471 -0.341 0.465 RESID 123 (R): -1.455 0.142 -3.094 -1.194 -0.061 -0.369 RESID 124 (I): 2.398 0.002 -2.360 0.717 -0.974 0.365 RESID 125 (I): -1.499 0.144 -3.418 -0.359 1.024 -0.190 RESID 126 (T): 2.185 0.199 -2.054 -0.582 0.886 0.089 RESID 127 (D): 0.002 ----- -1.953 2.558 -0.122 -0.030 RESID 128 (D): -1.503 0.006 -2.760 0.219 0.542 0.179 RESID 129 (E): -0.246 -0.300 -2.373 2.153 -1.571 0.098 RESID 130 (I): 0.085 -0.391 -2.359 -0.386 0.231 -0.376 RESID 131 (I): -1.216 0.014 -2.800 -0.737 -1.896 -0.024 RESID 132 (S): -3.107 -0.143 6.547 -0.618 0.378 -1.117 RESID 133 (L): 5.769 0.103 -0.423 0.122 1.342 0.595 RESID 134 (S): 5.618 0.013 6.232 0.723 1.355 0.560 RESID 135 (I): -3.632 -0.068 -2.256 -1.886 -0.189 0.281 RESID 136 (E): -1.803 -0.144 -3.047 0.405 0.519 -0.570 RESID 137 (F): 3.523 -0.109 -2.809 -1.345 0.568 0.051 RESID 138 (F): -15.760 0.221 4.096 -1.663 0.494 0.114 RESID 139 (D): -0.691 -0.230 -2.930 0.153 3.259 -0.173 RESID 140 (Q): 2.469 -0.336 -4.120 -1.246 0.089 -0.080 RESID 141 (N): 0.956 -0.011 -3.561 -0.925 0.174 -0.057 RESID 142 (R): 2.382 -0.202 -2.469 1.358 -0.056 -0.136 RESID 143 (L): 4.250 0.249 -0.955 0.240 2.665 -0.049 RESID 144 (D): 4.292 0.317 -1.867 -1.107 0.816 0.258 RESID 145 (R): 2.483 -0.255 -1.665 1.893 -1.298 0.216 RESID 146 (K): -0.554 -0.237 -2.879 1.705 -2.568 -0.286 RESID 147 (V): -7.370 0.474 -4.209 -3.994 0.933 -0.846 RESID 148 (N): 4.856 0.073 -5.124 -2.789 1.357 -0.214 RESID 149 (K): 3.143 0.204 -4.580 -1.610 0.426 0.981 RESID 150 (D): 1.648 0.035 -2.896 -1.207 -0.490 0.092 RESID 151 (K): 1.386 -0.264 -0.599 1.151 -1.450 -0.029 RESID 152 (E): -5.644 0.119 -1.783 -0.597 0.100 -0.293 RESID 153 (K): -3.209 -0.188 -1.972 0.888 -0.973 -0.139 RESID 154 (S): 1.718 0.130 -3.602 -1.293 0.692 -0.334 RESID 155 (K): 0.724 0.224 -2.759 -0.698 0.244 0.537 RESID 156 (E): 4.885 0.209 -1.359 -0.573 2.220 -0.433 RESID 157 (E): 3.705 -0.150 -1.368 0.498 -0.534 -0.052 RESID 158 (V): -1.198 -0.092 -1.729 0.599 0.635 0.024 RESID 159 (N): -3.164 -0.139 -2.418 0.223 -0.999 -0.149 RESID 160 (D): -2.917 0.109 -2.240 0.821 1.828 -0.186 RESID 161 (K): 3.934 0.254 -2.110 1.245 -0.308 0.112 RESID 162 (R): ----- ----- -3.444 -1.311 ----- ----- RESID 163 (Y): 1.027 -1.375 -2.728 0.887 -2.053 -1.087 RESID 164 (L): -0.094 1.140 -2.153 -1.675 0.616 -0.619 RESID 165 (R): -3.531 0.047 -0.887 -0.009 -0.506 0.353 RESID 167 (P): ----- ----- -2.899 0.122 0.283 ----- RESID 168 (A): -3.095 -0.018 -4.887 -0.128 0.558 -0.470 RESID 169 (A): -5.604 -0.307 -3.672 -0.374 0.424 -0.205 RESID 170 (M): -1.266 -0.782 -3.143 1.354 -0.486 0.279 RESID 171 (T): -0.089 ----- -1.852 0.958 2.043 -0.912 RESID 172 (V): -0.437 -0.145 -2.800 -0.478 -0.626 -0.248 RESID 173 (M): 0.301 0.829 -2.049 0.169 ----- 0.426 RESID 174 (H): 0.317 ----- -2.941 2.559 1.484 0.128 RESID 175 (L): 0.093 -0.127 -2.814 -0.587 0.227 -0.058 RESID 176 (R): -0.300 0.101 -3.043 0.957 -0.173 0.085 RESID 177 (K): 1.057 ----- -1.355 0.467 ----- -0.032 RESID 178 (F): -0.654 0.428 -3.020 -0.230 -0.710 0.797 RESID 179 (L): -4.998 -0.173 -2.872 -1.251 -0.301 -0.520 RESID 180 (R): -1.338 ----- -3.215 0.298 -0.407 -0.329 RESID 181 (S): -2.404 0.167 -3.289 -0.495 0.714 -0.468 RESID 182 (K): -2.676 0.257 -4.182 -1.939 -0.220 -0.157 RESID 183 (M): 0.772 -0.143 -3.555 1.603 1.845 -0.330 RESID 184 (D): 1.393 0.188 -3.089 -0.853 -0.168 0.128 RESID 185 (I): -1.593 -0.126 -2.407 -1.266 -0.218 -0.714 RESID 187 (N): ----- ----- -4.190 0.812 -0.033 ----- RESID 188 (T): 8.607 0.525 -2.058 -2.499 -0.409 -0.796 RESID 189 (F): 2.805 -0.189 -2.039 -0.204 -2.117 -0.164 RESID 190 (Q): 0.518 -0.177 -3.178 -0.657 0.289 -0.119 RESID 191 (I): -0.110 -0.117 -2.489 1.563 ----- 0.155 RESID 192 (D): -3.052 0.065 -3.134 -0.073 1.047 0.155 RESID 193 (V): -1.323 0.130 -3.439 -0.509 0.370 0.493 RESID 194 (M): 1.093 -0.105 -3.908 -0.087 ----- 0.633 RESID 199 (P): ----- ----- -2.354 0.327 -0.474 ----- RESID 200 (L): 4.912 ----- -2.051 1.652 ----- 1.053 RESID 201 (K): -0.698 ----- -3.333 0.204 ----- -1.387 RESID 202 (D): -4.047 ----- -3.939 0.386 2.237 -0.468 RESID 203 (Y): 9.422 0.300 -1.532 -2.375 -0.653 -0.992 RESID 204 (Y): 1.280 -0.158 -2.426 -1.790 0.353 0.012 RESID 205 (T): -4.381 ----- -2.311 -1.006 1.287 0.039 RESID 206 (L): ----- ----- -2.720 -0.576 -0.680 ----- RESID 207 (M): -1.297 0.088 -3.282 -1.336 0.955 -0.087 RESID 208 (D): -0.546 -0.175 -3.207 0.601 0.552 -0.154 RESID 209 (I): -1.291 -0.184 -3.542 -0.428 -0.168 -0.154 RESID 210 (A): -3.000 0.047 -3.119 -0.088 0.650 0.056 RESID 211 (Y): -3.401 0.251 -2.051 -1.232 -0.016 -0.446 RESID 212 (I): 1.881 -0.133 -2.104 0.266 0.731 0.291 RESID 213 (Y): -1.085 -0.013 -3.411 0.978 -1.321 -0.460 RESID 214 (T): -0.468 -0.134 -2.964 -1.023 0.531 -0.122 RESID 215 (W): 0.324 0.403 -1.464 -1.179 -1.047 1.026 RESID 217 (R): ----- ----- -2.898 2.725 ----- ----- RESID 218 (N): -2.196 ----- -3.226 1.135 -0.733 0.865 RESID 219 (G): 11.248 ----- 4.624 -0.180 ----- -0.009 RESID 220 (P): ----- ----- ----- 0.604 ----- ----- RESID 221 (L): -8.132 -0.270 ----- 1.100 ----- 0.739 RESID 222 (P): ----- ----- -2.863 0.446 ----- ----- RESID 223 (L): -3.341 -0.002 -2.017 -0.840 0.438 -0.228 RESID 224 (K): 0.762 0.039 -3.020 -0.068 ----- -0.004 RESID 225 (Y): -0.690 0.099 5.994 -0.379 -0.945 0.056 RESID 226 (R): -3.175 0.500 -2.134 -1.684 ----- 0.181 RESID 227 (V): 3.364 -0.435 2.751 0.846 -1.413 -0.003 RESID 228 (R): -0.716 ----- ----- 0.457 ----- -0.084 RESID 229 (P): ----- ----- -2.401 0.343 0.042 ----- RESID 230 (T): -1.425 -0.243 -2.329 1.188 -0.624 -0.003 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 121 Average Difference: 0.162 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 104 Average Difference: 0.006 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 3.068 ppm Count: 129 Average Difference: 2.095 +/- 2.250 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 132 Average Difference: 0.082 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 1.286 ppm Count: 112 Average Difference: -0.045 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 121 Average Difference: 0.011 +/- 0.444 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 119.031 2.267 RESID 32 (Q): HA 4.377 4.377 4.665 -0.288 RESID 32 (Q): C 172.890 172.890 174.962 -2.072 RESID 32 (Q): CA 55.993 55.993 55.755 0.237 RESID 32 (Q): CB 29.849 29.849 29.677 0.172 RESID 32 (Q): H 8.505 8.505 8.597 -0.092 RESID 33 (I): N 122.786 122.786 120.122 2.664 RESID 33 (I): HA 4.788 4.788 4.324 0.464 RESID 33 (I): C 173.194 173.194 175.009 -1.815 RESID 33 (I): CA 60.032 60.032 59.014 1.018 RESID 33 (I): CB 38.885 38.885 38.533 0.352 RESID 33 (I): H 8.161 8.161 7.711 0.450 RESID 34 (L): N 112.004 112.004 128.165 -16.161 RESID 34 (L): HA 4.680 4.680 4.836 -0.156 RESID 34 (L): C 173.224 173.224 175.048 -1.824 RESID 34 (L): CA 53.839 53.839 53.203 0.636 RESID 34 (L): CB 44.080 44.080 46.911 -2.831 RESID 34 (L): H 9.039 9.039 8.876 0.163 RESID 35 (T): N 117.414 117.414 121.103 -3.689 RESID 35 (T): HA 5.004 5.004 4.447 0.557 RESID 35 (T): C 180.434 180.434 173.452 6.982 RESID 35 (T): CA 62.229 62.229 62.720 -0.491 RESID 35 (T): CB 70.479 70.479 69.184 1.295 RESID 35 (T): H 8.286 8.286 8.318 -0.032 RESID 36 (H): N 125.760 125.760 125.999 -0.239 RESID 36 (H): HA 5.006 5.006 4.973 0.033 RESID 36 (H): C 171.018 171.018 173.742 -2.724 RESID 36 (H): CA 54.205 54.205 55.071 -0.866 RESID 36 (H): CB 34.594 34.594 34.176 0.418 RESID 36 (H): H 9.181 9.181 9.050 0.131 RESID 37 (V): N 121.504 121.504 123.212 -1.708 RESID 37 (V): HA 5.039 5.039 4.226 0.813 RESID 37 (V): C 173.336 173.336 174.707 -1.371 RESID 37 (V): CA 61.320 61.320 62.295 -0.975 RESID 37 (V): CB 33.434 33.434 32.607 0.827 RESID 37 (V): H 8.694 8.694 8.795 -0.101 RESID 38 (I): N 111.643 111.643 127.329 -15.686 RESID 38 (I): HA 4.558 4.558 4.633 -0.075 RESID 38 (I): C 171.603 171.603 173.963 -2.360 RESID 38 (I): CA 58.193 58.193 58.937 -0.744 RESID 38 (I): CB 34.552 34.552 42.202 -7.650 RESID 38 (I): H 9.079 9.079 8.651 0.428 RESID 39 (E): N 125.036 125.036 130.627 -5.591 RESID 39 (E): C 172.668 172.668 176.743 -4.075 RESID 39 (E): CA 57.321 57.321 58.344 -1.023 RESID 39 (E): CB 27.648 27.648 30.088 -2.440 RESID 39 (E): H 9.249 9.249 8.940 0.309 RESID 40 (G): N 119.870 119.870 112.303 7.567 RESID 40 (G): C 171.221 171.221 173.174 -1.953 RESID 40 (G): CA 45.098 45.098 44.951 0.147 RESID 40 (G): H 7.758 7.758 8.719 -0.961 RESID 41 (F): N 120.695 120.695 117.564 3.131 RESID 41 (F): HA 4.637 4.637 4.742 -0.104 RESID 41 (F): C 171.407 171.407 174.084 -2.677 RESID 41 (F): CA 57.729 57.729 56.404 1.325 RESID 41 (F): CB 39.975 39.975 43.096 -3.121 RESID 41 (F): H 8.261 8.261 7.845 0.416 RESID 42 (V): N 123.787 123.787 121.490 2.297 RESID 42 (V): HA 4.573 4.573 4.652 -0.079 RESID 42 (V): C 172.696 172.696 175.181 -2.485 RESID 42 (V): CA 62.089 62.089 61.679 0.410 RESID 42 (V): CB 31.790 31.790 33.009 -1.219 RESID 42 (V): H 8.413 8.413 8.405 0.008 RESID 43 (I): N 125.407 125.407 123.844 1.563 RESID 43 (I): HA 4.694 4.694 4.655 0.039 RESID 43 (I): C 172.628 172.628 174.201 -1.573 RESID 43 (I): CA 59.100 59.100 59.313 -0.213 RESID 43 (I): CB 41.084 41.084 41.062 0.022 RESID 43 (I): H 9.105 9.105 8.736 0.369 RESID 44 (Q): C 171.672 171.672 174.563 -2.891 RESID 44 (Q): CA 54.045 54.045 54.650 -0.605 RESID 45 (E): N 122.954 122.954 123.640 -0.686 RESID 45 (E): HA 4.720 4.720 5.326 -0.606 RESID 45 (E): C 172.051 172.051 175.462 -3.411 RESID 45 (E): CA 54.192 54.192 54.111 0.081 RESID 45 (E): CB 33.970 33.970 34.102 -0.132 RESID 45 (E): H 9.416 9.416 9.203 0.213 RESID 46 (G): N 112.293 112.293 111.617 0.676 RESID 46 (G): C 179.548 179.548 172.190 7.358 RESID 46 (G): CA 44.639 44.639 46.157 -1.518 RESID 46 (G): H 9.171 9.171 9.095 0.076 RESID 47 (A): N 121.103 121.103 125.107 -4.004 RESID 47 (A): HA 4.686 4.686 4.870 -0.184 RESID 47 (A): C 173.899 173.899 176.549 -2.650 RESID 47 (A): CA 52.453 52.453 50.712 1.741 RESID 47 (A): CB 20.089 20.089 18.233 1.856 RESID 47 (A): H 8.674 8.674 7.936 0.738 RESID 48 (E): N 116.354 116.354 123.305 -6.951 RESID 48 (E): HA 4.325 4.325 4.378 -0.053 RESID 48 (E): C 179.222 179.222 175.010 4.212 RESID 48 (E): CA 52.544 52.544 53.499 -0.955 RESID 48 (E): CB 30.588 30.588 30.323 0.265 RESID 48 (E): H 7.334 7.334 7.760 -0.426 RESID 51 (P): C 173.468 173.468 177.207 -3.739 RESID 51 (P): CA 63.282 63.282 65.516 -2.234 RESID 51 (P): CB 32.479 32.479 31.542 0.937 RESID 52 (V): N 120.185 120.185 109.188 10.997 RESID 52 (V): HA 4.198 4.198 4.322 -0.124 RESID 52 (V): C 174.185 174.185 175.869 -1.684 RESID 52 (V): CA 62.465 62.465 61.887 0.578 RESID 52 (V): CB 32.332 32.332 33.097 -0.765 RESID 52 (V): H 8.382 8.382 7.445 0.937 RESID 53 (G): N 111.987 111.987 109.368 2.619 RESID 53 (G): C 171.018 171.018 172.469 -1.451 RESID 53 (G): CA 45.096 45.096 44.577 0.519 RESID 53 (G): H 8.482 8.482 7.897 0.585 RESID 54 (R): N 120.598 120.598 118.258 2.340 RESID 54 (R): HA 4.374 4.374 4.035 0.339 RESID 54 (R): C 173.702 173.702 174.703 -1.001 RESID 54 (R): CA 56.237 56.237 54.386 1.851 RESID 54 (R): CB 31.165 31.165 33.409 -2.244 RESID 54 (R): H 8.354 8.354 8.151 0.203 RESID 55 (S): N 116.951 116.951 114.969 1.982 RESID 55 (S): HA 4.487 4.487 4.660 -0.173 RESID 55 (S): C 172.151 172.151 174.815 -2.664 RESID 55 (S): CA 58.603 58.603 58.630 -0.027 RESID 55 (S): CB 64.023 64.023 64.049 -0.025 RESID 55 (S): H 8.433 8.433 8.617 -0.184 RESID 56 (S): N 118.366 118.366 116.365 2.001 RESID 56 (S): HA 4.426 4.426 4.629 -0.203 RESID 56 (S): C 171.790 171.790 174.010 -2.220 RESID 56 (S): CA 58.843 58.843 58.217 0.626 RESID 56 (S): CB 63.886 63.886 63.573 0.313 RESID 56 (S): H 8.479 8.479 8.676 -0.197 RESID 57 (L): N 123.132 123.132 121.593 1.539 RESID 57 (L): HA 4.332 4.332 4.577 -0.245 RESID 57 (L): C 174.360 174.360 176.194 -1.834 RESID 57 (L): CA 55.644 55.644 53.919 1.725 RESID 57 (L): CB 42.248 42.248 42.782 -0.534 RESID 57 (L): H 8.188 8.188 7.741 0.447 RESID 58 (L): N 121.694 121.694 121.577 0.117 RESID 58 (L): HA 4.269 4.269 4.514 -0.245 RESID 58 (L): C 174.447 174.447 175.550 -1.103 RESID 58 (L): CA 55.206 55.206 54.270 0.936 RESID 58 (L): CB 42.166 42.166 40.834 1.332 RESID 58 (L): H 8.048 8.048 8.309 -0.261 RESID 59 (V): N 119.344 119.344 124.760 -5.416 RESID 59 (V): HA 4.104 4.104 4.017 0.087 RESID 59 (V): C 173.731 173.731 176.191 -2.460 RESID 59 (V): CA 62.265 62.265 62.789 -0.524 RESID 59 (V): CB 32.578 32.578 31.997 0.581 RESID 59 (V): H 7.869 7.869 7.779 0.090 RESID 60 (G): N 111.310 111.310 114.200 -2.890 RESID 60 (G): C 171.100 171.100 174.121 -3.021 RESID 60 (G): CA 45.423 45.423 44.741 0.682 RESID 60 (G): H 8.366 8.366 8.506 -0.140 RESID 61 (N): N 118.457 118.457 119.208 -0.751 RESID 61 (N): HA 4.731 4.731 4.533 0.198 RESID 61 (N): C 172.567 172.567 174.272 -1.705 RESID 61 (N): CA 53.239 53.239 54.105 -0.866 RESID 61 (N): CB 38.941 38.941 38.349 0.592 RESID 61 (N): H 8.271 8.271 7.907 0.364 RESID 62 (L): N 122.057 122.057 128.111 -6.054 RESID 62 (L): HA 4.338 4.338 4.758 -0.420 RESID 62 (L): C 174.594 174.594 178.018 -3.424 RESID 62 (L): CA 54.709 54.709 53.097 1.612 RESID 62 (L): CB 42.355 42.355 43.989 -1.633 RESID 62 (L): H 8.214 8.214 7.818 0.396 RESID 63 (K): N 120.704 120.704 120.979 -0.275 RESID 63 (K): HA 4.320 4.320 4.032 0.288 RESID 63 (K): C 174.311 174.311 176.858 -2.547 RESID 63 (K): CA 56.465 56.465 58.321 -1.856 RESID 63 (K): CB 32.880 32.880 32.523 0.357 RESID 63 (K): H 8.235 8.235 8.631 -0.396 RESID 122 (K): N 121.246 121.246 123.858 -2.612 RESID 122 (K): HA 4.329 4.329 4.307 0.022 RESID 122 (K): C 173.482 173.482 177.452 -3.970 RESID 122 (K): CA 56.356 56.356 56.600 -0.244 RESID 122 (K): CB 32.790 32.790 33.574 -0.784 RESID 122 (K): H 8.210 8.210 8.744 -0.534 RESID 123 (R): N 121.492 121.492 120.579 0.913 RESID 123 (R): HA 4.328 4.328 4.129 0.199 RESID 123 (R): C 173.274 173.274 176.955 -3.681 RESID 123 (R): CA 56.241 56.241 58.483 -2.242 RESID 123 (R): CB 30.727 30.727 29.817 0.910 RESID 123 (R): H 8.268 8.268 8.941 -0.673 RESID 124 (I): N 121.510 121.510 118.295 3.215 RESID 124 (I): HA 4.177 4.177 3.860 0.317 RESID 124 (I): C 173.010 173.010 177.622 -4.612 RESID 124 (I): CA 60.899 60.899 63.356 -2.457 RESID 124 (I): CB 38.785 38.785 38.048 0.737 RESID 124 (I): H 8.091 8.091 7.818 0.273 RESID 125 (I): N 124.636 124.636 118.790 5.846 RESID 125 (I): HA 4.351 4.351 3.862 0.489 RESID 125 (I): C 173.127 173.127 176.694 -3.567 RESID 125 (I): CA 60.493 60.493 63.281 -2.788 RESID 125 (I): CB 38.996 38.996 38.400 0.596 RESID 125 (I): H 8.164 8.164 7.525 0.639 RESID 126 (T): N 117.235 117.235 115.971 1.264 RESID 126 (T): HA 4.549 4.549 4.296 0.253 RESID 126 (T): C 172.203 172.203 173.362 -1.159 RESID 126 (T): CA 61.451 61.451 63.536 -2.085 RESID 126 (T): CB 70.441 70.441 69.848 0.593 RESID 126 (T): H 8.284 8.284 7.628 0.656 RESID 127 (D): N 120.162 120.162 122.745 -2.583 RESID 127 (D): C 173.340 173.340 175.438 -2.098 RESID 127 (D): CA 55.894 55.894 54.221 1.673 RESID 127 (D): CB 41.182 41.182 41.904 -0.722 RESID 127 (D): H 8.372 8.372 8.547 -0.175 RESID 128 (D): N 117.409 117.409 118.057 -0.648 RESID 128 (D): HA 4.655 4.655 4.698 -0.043 RESID 128 (D): C 173.399 173.399 175.402 -2.003 RESID 128 (D): CA 54.063 54.063 53.456 0.607 RESID 128 (D): CB 41.032 41.032 39.788 1.244 RESID 128 (D): H 8.304 8.304 8.255 0.049 RESID 129 (E): N 120.471 120.471 119.849 0.622 RESID 129 (E): HA 4.275 4.275 4.905 -0.630 RESID 129 (E): C 172.748 172.748 175.106 -2.358 RESID 129 (E): CA 57.283 57.283 54.461 2.822 RESID 129 (E): CB 30.685 30.685 32.815 -2.130 RESID 129 (E): H 7.921 7.921 7.521 0.400 RESID 130 (I): N 123.434 123.434 123.145 0.289 RESID 130 (I): HA 4.483 4.483 4.827 -0.344 RESID 130 (I): C 172.738 172.738 174.862 -2.124 RESID 130 (I): CA 59.035 59.035 59.002 0.033 RESID 130 (I): CB 38.860 38.860 38.603 0.257 RESID 130 (I): H 8.258 8.258 8.150 0.108 RESID 131 (I): N 126.817 126.817 127.974 -1.157 RESID 131 (I): HA 4.505 4.505 4.421 0.084 RESID 131 (I): C 171.018 171.018 173.693 -2.675 RESID 131 (I): CA 59.216 59.216 59.788 -0.572 RESID 131 (I): CB 40.351 40.351 42.233 -1.882 RESID 131 (I): H 9.205 9.205 9.205 0.000 RESID 132 (S): N 120.399 120.399 123.247 -2.848 RESID 132 (S): HA 5.168 5.168 5.106 0.062 RESID 132 (S): C 180.340 180.340 173.570 6.770 RESID 132 (S): CA 55.977 55.977 56.323 -0.346 RESID 132 (S): CB 64.537 64.537 63.545 0.992 RESID 132 (S): H 7.556 7.556 8.452 -0.896 RESID 133 (L): N 126.365 126.365 120.447 5.918 RESID 133 (L): HA 5.478 5.478 5.279 0.199 RESID 133 (L): C 174.150 174.150 174.496 -0.346 RESID 133 (L): CA 54.284 54.284 54.058 0.226 RESID 133 (L): CB 47.364 47.364 45.968 1.396 RESID 133 (L): H 9.606 9.606 8.853 0.753 RESID 134 (S): N 119.299 119.299 113.594 5.705 RESID 134 (S): HA 5.402 5.402 5.301 0.101 RESID 134 (S): C 179.263 179.263 173.001 6.262 RESID 134 (S): CA 56.521 56.521 55.751 0.770 RESID 134 (S): CB 67.798 67.798 66.386 1.412 RESID 134 (S): H 9.215 9.215 8.595 0.620 RESID 135 (I): N 118.153 118.153 121.793 -3.640 RESID 135 (I): HA 5.059 5.059 5.090 -0.031 RESID 135 (I): C 171.321 171.321 173.531 -2.210 RESID 135 (I): CA 58.382 58.382 60.263 -1.881 RESID 135 (I): CB 41.079 41.079 41.248 -0.169 RESID 135 (I): H 8.849 8.849 8.543 0.306 RESID 136 (E): N 126.001 126.001 127.614 -1.613 RESID 136 (E): HA 4.736 4.736 4.893 -0.157 RESID 136 (E): C 171.027 171.027 174.057 -3.030 RESID 136 (E): CA 54.117 54.117 53.850 0.267 RESID 136 (E): CB 34.044 34.044 33.434 0.610 RESID 136 (E): H 8.108 8.108 8.674 -0.566 RESID 137 (F): N 125.556 125.556 122.099 3.457 RESID 137 (F): HA 3.933 3.933 4.000 -0.067 RESID 137 (F): C 172.214 172.214 174.903 -2.689 RESID 137 (F): CA 56.963 56.963 58.387 -1.424 RESID 137 (F): CB 39.855 39.855 39.338 0.517 RESID 137 (F): H 8.800 8.800 8.937 -0.137 RESID 138 (F): N 112.517 112.517 128.322 -15.805 RESID 138 (F): HA 4.262 4.262 4.013 0.249 RESID 138 (F): C 179.401 179.401 175.044 4.357 RESID 138 (F): CA 57.176 57.176 58.825 -1.649 RESID 138 (F): CB 40.511 40.511 40.228 0.283 RESID 138 (F): H 8.375 8.375 8.287 0.088 RESID 139 (D): N 123.775 123.775 123.506 0.269 RESID 139 (D): HA 4.174 4.174 4.372 -0.198 RESID 139 (D): C 172.982 172.982 176.564 -3.582 RESID 139 (D): CA 52.794 52.794 52.931 -0.137 RESID 139 (D): CB 41.805 41.805 38.993 2.812 RESID 139 (D): H 7.474 7.474 7.701 -0.227 RESID 140 (Q): N 122.811 122.811 120.200 2.611 RESID 140 (Q): HA 3.906 3.906 4.165 -0.259 RESID 140 (Q): C 173.219 173.219 177.593 -4.374 RESID 140 (Q): CA 57.008 57.008 58.442 -1.434 RESID 140 (Q): CB 29.069 29.069 28.719 0.350 RESID 140 (Q): H 8.166 8.166 7.723 0.443 RESID 141 (N): N 117.783 117.783 116.628 1.155 RESID 141 (N): HA 4.675 4.675 4.675 -0.000 RESID 141 (N): C 172.731 172.731 176.638 -3.907 RESID 141 (N): CA 53.989 53.989 55.051 -1.062 RESID 141 (N): CB 38.742 38.742 38.923 -0.181 RESID 141 (N): H 8.400 8.400 7.814 0.586 RESID 142 (R): N 119.984 119.984 116.925 3.059 RESID 142 (R): HA 4.209 4.209 4.362 -0.153 RESID 142 (R): C 173.887 173.887 176.164 -2.277 RESID 142 (R): CA 56.765 56.765 55.195 1.570 RESID 142 (R): CB 30.337 30.337 30.282 0.055 RESID 142 (R): H 7.752 7.752 8.075 -0.323 RESID 143 (L): N 121.665 121.665 117.371 4.294 RESID 143 (L): HA 4.236 4.236 4.003 0.233 RESID 143 (L): C 174.544 174.544 175.789 -1.245 RESID 143 (L): CA 55.734 55.734 55.636 0.098 RESID 143 (L): CB 42.130 42.130 39.398 2.732 RESID 143 (L): H 8.044 8.044 8.225 -0.181 RESID 144 (D): N 119.957 119.957 117.122 2.835 RESID 144 (D): HA 4.546 4.546 4.239 0.307 RESID 144 (D): C 173.546 173.546 175.286 -1.740 RESID 144 (D): CA 54.542 54.542 55.747 -1.205 RESID 144 (D): CB 41.024 41.024 40.191 0.833 RESID 144 (D): H 8.183 8.183 8.156 0.027 RESID 145 (R): N 120.612 120.612 117.507 3.105 RESID 145 (R): HA 4.298 4.298 4.513 -0.215 RESID 145 (R): C 173.562 173.562 175.068 -1.506 RESID 145 (R): CA 56.344 56.344 55.098 1.246 RESID 145 (R): CB 30.505 30.505 32.409 -1.904 RESID 145 (R): H 8.000 8.000 7.725 0.275 RESID 146 (K): N 121.531 121.531 122.366 -0.835 RESID 146 (K): HA 4.314 4.314 4.538 -0.224 RESID 146 (K): C 173.980 173.980 176.817 -2.837 RESID 146 (K): CA 56.645 56.645 54.934 1.712 RESID 146 (K): CB 32.685 32.685 34.226 -1.541 RESID 146 (K): H 8.265 8.265 8.584 -0.319 RESID 147 (V): N 119.729 119.729 127.599 -7.870 RESID 147 (V): HA 4.107 4.107 3.545 0.562 RESID 147 (V): C 173.039 173.039 177.478 -4.439 RESID 147 (V): CA 62.398 62.398 65.683 -3.284 RESID 147 (V): CB 32.767 32.767 31.861 0.906 RESID 147 (V): H 7.992 7.992 8.920 -0.928 RESID 148 (N): N 121.997 121.997 115.806 6.191 RESID 148 (N): HA 4.718 4.718 4.513 0.205 RESID 148 (N): C 172.554 172.554 176.191 -3.637 RESID 148 (N): CA 53.229 53.229 55.456 -2.227 RESID 148 (N): CB 39.067 39.067 38.044 1.023 RESID 148 (N): H 8.424 8.424 8.649 -0.225 RESID 149 (K): N 122.015 122.015 118.072 3.943 RESID 149 (K): HA 4.347 4.347 4.422 -0.075 RESID 149 (K): C 173.647 173.647 177.639 -3.992 RESID 149 (K): CA 56.874 56.874 57.008 -0.133 RESID 149 (K): CB 32.805 32.805 32.756 0.049 RESID 149 (K): H 8.325 8.325 7.652 0.673 RESID 150 (D): N 120.233 120.233 118.862 1.371 RESID 150 (D): HA 4.577 4.577 4.574 0.003 RESID 150 (D): C 173.697 173.697 176.753 -3.056 RESID 150 (D): CA 54.829 54.829 55.957 -1.128 RESID 150 (D): CB 41.141 41.141 41.431 -0.290 RESID 150 (D): H 8.304 8.304 8.235 0.069 RESID 151 (K): N 120.659 120.659 119.122 1.537 RESID 151 (K): HA 4.252 4.252 4.593 -0.341 RESID 151 (K): C 174.079 174.079 175.567 -1.488 RESID 151 (K): CA 56.884 56.884 53.988 2.896 RESID 151 (K): CB 32.810 32.810 33.979 -1.169 RESID 151 (K): H 8.112 8.112 8.038 0.074 RESID 152 (E): N 120.662 120.662 121.675 -1.013 RESID 152 (E): HA 4.274 4.274 4.290 -0.016 RESID 152 (E): C 173.964 173.964 175.899 -1.935 RESID 152 (E): CA 56.925 56.925 56.304 0.621 RESID 152 (E): CB 29.986 29.986 29.913 0.073 RESID 152 (E): H 8.307 8.307 8.460 -0.153 RESID 153 (K): N 121.449 121.449 125.667 -4.218 RESID 153 (K): HA 4.318 4.318 4.627 -0.309 RESID 153 (K): C 174.037 174.037 176.246 -2.209 RESID 153 (K): CA 56.577 56.577 55.197 1.380 RESID 153 (K): CB 32.881 32.881 34.396 -1.515 RESID 153 (K): H 8.218 8.218 8.633 -0.415 RESID 154 (S): N 116.641 116.641 117.458 -0.817 RESID 154 (S): HA 4.441 4.441 4.414 0.027 RESID 154 (S): C 171.925 171.925 175.419 -3.494 RESID 154 (S): CA 58.614 58.614 59.629 -1.015 RESID 154 (S): CB 64.023 64.023 63.446 0.577 RESID 154 (S): H 8.281 8.281 8.473 -0.192 RESID 155 (K): N 122.684 122.684 120.915 1.769 RESID 155 (K): HA 4.316 4.316 4.311 0.005 RESID 155 (K): C 173.751 173.751 176.317 -2.566 RESID 155 (K): CA 56.743 56.743 56.867 -0.124 RESID 155 (K): CB 32.893 32.893 32.621 0.272 RESID 155 (K): H 8.301 8.301 7.841 0.460 RESID 156 (E): N 121.031 121.031 117.107 3.924 RESID 156 (E): HA 4.287 4.287 4.170 0.117 RESID 156 (E): C 173.666 173.666 175.162 -1.496 RESID 156 (E): CA 56.772 56.772 57.086 -0.314 RESID 156 (E): CB 30.159 30.159 27.943 2.216 RESID 156 (E): H 8.336 8.336 8.437 -0.101 RESID 157 (E): N 122.034 122.034 118.641 3.393 RESID 157 (E): HA 4.340 4.340 4.556 -0.216 RESID 157 (E): C 173.624 173.624 175.161 -1.537 RESID 157 (E): CA 56.491 56.491 55.747 0.744 RESID 157 (E): CB 30.342 30.342 30.207 0.135 RESID 157 (E): H 8.322 8.322 8.419 -0.097 RESID 158 (V): N 120.884 120.884 122.913 -2.029 RESID 158 (V): HA 4.161 4.161 4.216 -0.055 RESID 158 (V): C 172.971 172.971 174.931 -1.960 RESID 158 (V): CA 62.453 62.453 61.783 0.670 RESID 158 (V): CB 32.772 32.772 32.496 0.276 RESID 158 (V): H 8.145 8.145 8.106 0.039 RESID 159 (N): N 122.369 122.369 123.744 -1.375 RESID 159 (N): HA 4.837 4.837 4.894 -0.057 RESID 159 (N): C 171.947 171.947 174.312 -2.365 RESID 159 (N): CA 53.154 53.154 53.689 -0.535 RESID 159 (N): CB 39.298 39.298 40.244 -0.946 RESID 159 (N): H 8.484 8.484 8.625 -0.141 RESID 160 (D): N 121.605 121.605 126.705 -5.100 RESID 160 (D): HA 4.659 4.659 4.742 -0.083 RESID 160 (D): C 172.660 172.660 174.895 -2.235 RESID 160 (D): CA 54.725 54.725 52.611 2.114 RESID 160 (D): CB 41.617 41.617 40.035 1.582 RESID 160 (D): H 8.429 8.429 8.700 -0.271 RESID 161 (K): N 121.916 121.916 118.715 3.201 RESID 161 (K): HA 4.793 4.793 4.490 0.303 RESID 161 (K): C 172.337 172.337 175.994 -3.657 RESID 161 (K): CA 56.332 56.332 54.736 1.596 RESID 161 (K): CB 34.504 34.504 35.038 -0.534 RESID 161 (K): H 8.014 8.014 7.694 0.320 RESID 162 (R): C 171.159 171.159 174.466 -3.307 RESID 162 (R): CA 53.416 53.416 54.258 -0.842 RESID 163 (Y): N 120.053 120.053 119.245 0.808 RESID 163 (Y): HA 4.132 4.132 5.365 -1.233 RESID 163 (Y): C 172.009 172.009 174.780 -2.771 RESID 163 (Y): CA 57.862 57.862 57.132 0.730 RESID 163 (Y): CB 39.659 39.659 41.749 -2.090 RESID 163 (Y): H 8.122 8.122 9.043 -0.921 RESID 164 (L): N 120.437 120.437 120.709 -0.272 RESID 164 (L): HA 6.000 6.000 5.012 0.988 RESID 164 (L): C 172.597 172.597 174.713 -2.116 RESID 164 (L): CA 52.695 52.695 54.232 -1.537 RESID 164 (L): CB 46.992 46.992 46.396 0.596 RESID 164 (L): H 8.813 8.813 9.354 -0.541 RESID 165 (R): N 122.353 122.353 125.718 -3.365 RESID 165 (R): HA 5.054 5.054 4.981 0.073 RESID 165 (R): C 173.555 173.555 174.385 -0.830 RESID 165 (R): CA 55.242 55.242 55.122 0.120 RESID 165 (R): CB 31.586 31.586 32.306 -0.720 RESID 165 (R): H 8.686 8.686 8.233 0.453 RESID 167 (P): C 174.132 174.132 176.997 -2.865 RESID 167 (P): CA 63.273 63.273 63.109 0.163 RESID 167 (P): CB 32.252 32.252 31.846 0.406 RESID 168 (A): N 125.486 125.486 128.556 -3.070 RESID 168 (A): HA 3.884 3.884 3.887 -0.003 RESID 168 (A): C 173.681 173.681 178.605 -4.924 RESID 168 (A): CA 54.670 54.670 54.789 -0.119 RESID 168 (A): CB 19.061 19.061 18.487 0.574 RESID 168 (A): H 8.532 8.532 9.049 -0.517 RESID 169 (A): N 114.049 114.049 119.654 -5.605 RESID 169 (A): HA 3.921 3.921 4.241 -0.320 RESID 169 (A): C 173.817 173.817 177.600 -3.783 RESID 169 (A): CA 52.201 52.201 52.622 -0.421 RESID 169 (A): CB 19.175 19.175 18.756 0.419 RESID 169 (A): H 7.850 7.850 8.010 -0.160 RESID 170 (M): N 117.453 117.453 118.858 -1.405 RESID 170 (M): HA 3.132 3.132 4.410 -1.278 RESID 170 (M): C 171.931 171.931 175.177 -3.246 RESID 170 (M): CA 57.039 57.039 55.984 1.055 RESID 170 (M): CB 33.494 33.494 34.163 -0.669 RESID 170 (M): H 7.336 7.336 7.151 0.185 RESID 171 (T): N 112.924 112.924 112.986 -0.062 RESID 171 (T): C 174.458 174.458 176.248 -1.790 RESID 171 (T): CA 60.449 60.449 59.375 1.074 RESID 171 (T): CB 73.914 73.914 71.744 2.170 RESID 171 (T): H 8.158 8.158 8.864 -0.706 RESID 172 (V): N 121.351 121.351 121.761 -0.410 RESID 172 (V): HA 3.367 3.367 3.490 -0.123 RESID 172 (V): C 174.646 174.646 177.421 -2.775 RESID 172 (V): CA 66.934 66.934 67.380 -0.446 RESID 172 (V): CB 31.002 31.002 31.609 -0.607 RESID 172 (V): H 8.427 8.427 8.633 -0.206 RESID 173 (M): N 119.770 119.770 119.433 0.337 RESID 173 (M): HA 4.716 4.716 3.882 0.834 RESID 173 (M): C 175.761 175.761 177.808 -2.047 RESID 173 (M): CA 59.579 59.579 59.422 0.157 RESID 173 (M): H 8.274 8.274 7.799 0.475 RESID 174 (H): N 118.083 118.083 117.323 0.760 RESID 174 (H): C 175.143 175.143 177.858 -2.715 RESID 174 (H): CA 62.053 62.053 58.774 3.279 RESID 174 (H): CB 31.273 31.273 29.879 1.394 RESID 174 (H): H 7.546 7.546 7.357 0.189 RESID 175 (L): N 120.035 120.035 120.809 -0.774 RESID 175 (L): HA 3.972 3.972 4.185 -0.213 RESID 175 (L): C 175.707 175.707 177.929 -2.222 RESID 175 (L): CA 57.665 57.665 57.485 0.180 RESID 175 (L): CB 41.947 41.947 41.538 0.409 RESID 175 (L): H 8.087 8.087 8.094 -0.007 RESID 176 (R): N 119.522 119.522 119.428 0.094 RESID 176 (R): HA 3.995 3.995 3.852 0.143 RESID 176 (R): C 175.173 175.173 178.300 -3.127 RESID 176 (R): CA 61.000 61.000 60.133 0.867 RESID 176 (R): CB 29.818 29.818 30.009 -0.191 RESID 176 (R): H 8.862 8.862 8.785 0.077 RESID 177 (K): N 118.824 118.824 117.764 1.060 RESID 177 (K): C 176.972 176.972 178.336 -1.364 RESID 177 (K): CA 60.238 60.238 59.766 0.472 RESID 177 (K): H 7.871 7.871 7.901 -0.030 RESID 178 (F): N 120.229 120.229 120.997 -0.768 RESID 178 (F): HA 4.563 4.563 4.340 0.223 RESID 178 (F): C 173.298 173.298 176.601 -3.303 RESID 178 (F): CA 60.877 60.877 61.154 -0.277 RESID 178 (F): CB 38.358 38.358 39.148 -0.790 RESID 178 (F): H 8.225 8.225 7.423 0.802 RESID 179 (L): N 116.477 116.477 121.523 -5.046 RESID 179 (L): HA 3.187 3.187 3.385 -0.198 RESID 179 (L): C 175.555 175.555 178.458 -2.903 RESID 179 (L): CA 57.350 57.350 58.623 -1.274 RESID 179 (L): CB 40.749 40.749 41.060 -0.311 RESID 179 (L): H 8.278 8.278 8.818 -0.540 RESID 180 (R): N 117.566 117.566 118.932 -1.366 RESID 180 (R): C 175.397 175.397 178.634 -3.237 RESID 180 (R): CA 60.099 60.099 59.815 0.284 RESID 180 (R): CB 29.593 29.593 30.007 -0.414 RESID 180 (R): H 8.313 8.313 8.661 -0.348 RESID 181 (S): N 111.700 111.700 114.136 -2.436 RESID 181 (S): HA 4.308 4.308 4.147 0.161 RESID 181 (S): C 173.386 173.386 176.740 -3.354 RESID 181 (S): CA 60.568 60.568 61.102 -0.534 RESID 181 (S): CB 63.358 63.358 62.666 0.692 RESID 181 (S): H 7.459 7.459 7.969 -0.510 RESID 182 (K): N 120.559 120.559 123.011 -2.452 RESID 182 (K): HA 4.023 4.023 3.798 0.225 RESID 182 (K): C 174.415 174.415 178.593 -4.178 RESID 182 (K): CA 56.469 56.469 58.588 -2.119 RESID 182 (K): CB 31.555 31.555 31.962 -0.407 RESID 182 (K): H 7.874 7.874 8.074 -0.200 RESID 183 (M): N 114.521 114.521 113.794 0.727 RESID 183 (M): HA 4.367 4.367 4.518 -0.151 RESID 183 (M): C 171.827 171.827 175.388 -3.561 RESID 183 (M): CA 54.994 54.994 53.401 1.593 RESID 183 (M): CB 33.545 33.545 31.711 1.834 RESID 183 (M): H 7.544 7.544 7.898 -0.354 RESID 184 (D): N 120.895 120.895 119.512 1.383 RESID 184 (D): HA 4.457 4.457 4.271 0.186 RESID 184 (D): C 172.168 172.168 175.261 -3.093 RESID 184 (D): CA 54.302 54.302 55.158 -0.856 RESID 184 (D): CB 39.505 39.505 39.677 -0.172 RESID 184 (D): H 7.818 7.818 7.704 0.114 RESID 185 (I): N 118.841 118.841 120.442 -1.601 RESID 185 (I): HA 4.376 4.376 4.505 -0.129 RESID 185 (I): C 172.091 172.091 174.497 -2.406 RESID 185 (I): CA 57.666 57.666 58.935 -1.269 RESID 185 (I): CB 38.908 38.908 39.133 -0.225 RESID 185 (I): H 7.613 7.613 8.334 -0.721 RESID 187 (N): C 172.673 172.673 176.862 -4.189 RESID 187 (N): CA 55.536 55.536 54.723 0.813 RESID 187 (N): CB 37.925 37.925 37.955 -0.030 RESID 188 (T): N 123.644 123.644 115.034 8.610 RESID 188 (T): HA 4.508 4.508 3.982 0.526 RESID 188 (T): C 171.522 171.522 173.582 -2.060 RESID 188 (T): CA 62.363 62.363 64.864 -2.501 RESID 188 (T): CB 68.582 68.582 68.991 -0.409 RESID 188 (T): H 7.279 7.279 8.075 -0.796 RESID 189 (F): N 121.144 121.144 118.336 2.808 RESID 189 (F): HA 5.080 5.080 5.266 -0.186 RESID 189 (F): C 172.260 172.260 174.298 -2.038 RESID 189 (F): CA 56.610 56.610 56.815 -0.205 RESID 189 (F): CB 40.834 40.834 42.948 -2.114 RESID 189 (F): H 8.097 8.097 8.260 -0.163 RESID 190 (Q): N 120.566 120.566 120.048 0.518 RESID 190 (Q): HA 4.622 4.622 4.797 -0.175 RESID 190 (Q): C 171.540 171.540 174.714 -3.174 RESID 190 (Q): CA 54.152 54.152 54.805 -0.653 RESID 190 (Q): CB 31.691 31.691 31.401 0.290 RESID 190 (Q): H 9.314 9.314 9.429 -0.115 RESID 191 (I): N 122.333 122.333 122.446 -0.113 RESID 191 (I): HA 4.997 4.997 5.109 -0.112 RESID 191 (I): C 172.906 172.906 175.391 -2.485 RESID 191 (I): CA 59.643 59.643 58.077 1.566 RESID 191 (I): H 8.624 8.624 8.467 0.157 RESID 192 (D): N 126.308 126.308 129.354 -3.046 RESID 192 (D): HA 5.032 5.032 4.962 0.070 RESID 192 (D): C 172.063 172.063 175.192 -3.129 RESID 192 (D): CA 52.993 52.993 53.058 -0.065 RESID 192 (D): CB 43.177 43.177 42.126 1.051 RESID 192 (D): H 8.843 8.843 8.680 0.163 RESID 193 (V): N 123.579 123.579 124.896 -1.317 RESID 193 (V): HA 4.705 4.705 4.568 0.137 RESID 193 (V): C 171.710 171.710 175.143 -3.433 RESID 193 (V): CA 61.806 61.806 62.311 -0.505 RESID 193 (V): CB 32.648 32.648 32.265 0.383 RESID 193 (V): H 8.972 8.972 8.474 0.498 RESID 194 (M): N 124.621 124.621 123.521 1.100 RESID 194 (M): HA 5.051 5.051 5.150 -0.099 RESID 194 (M): C 171.699 171.699 175.600 -3.901 RESID 194 (M): CA 54.275 54.275 54.356 -0.081 RESID 194 (M): H 9.351 9.351 8.712 0.639 RESID 199 (P): C 174.141 174.141 176.492 -2.351 RESID 199 (P): CA 62.910 62.910 62.578 0.332 RESID 199 (P): CB 31.984 31.984 32.455 -0.471 RESID 200 (L): N 124.333 124.333 119.422 4.911 RESID 200 (L): C 173.978 173.978 176.025 -2.047 RESID 200 (L): CA 55.005 55.005 53.346 1.659 RESID 200 (L): H 8.946 8.946 7.887 1.059 RESID 201 (K): N 119.490 119.490 120.177 -0.687 RESID 201 (K): C 173.812 173.812 177.136 -3.324 RESID 201 (K): CA 55.172 55.172 54.962 0.211 RESID 201 (K): H 6.156 6.156 7.535 -1.379 RESID 202 (D): N 118.769 118.769 122.795 -4.026 RESID 202 (D): C 173.325 173.325 177.243 -3.918 RESID 202 (D): CA 57.083 57.083 56.684 0.399 RESID 202 (D): CB 42.097 42.097 39.852 2.245 RESID 202 (D): H 8.323 8.323 8.783 -0.460 RESID 203 (Y): N 123.912 123.912 114.465 9.447 RESID 203 (Y): HA 4.677 4.677 4.350 0.327 RESID 203 (Y): C 173.865 173.865 175.373 -1.508 RESID 203 (Y): CA 55.428 55.428 57.771 -2.343 RESID 203 (Y): CB 37.311 37.311 37.947 -0.636 RESID 203 (Y): H 6.415 6.415 7.394 -0.979 RESID 204 (Y): N 121.987 121.987 120.689 1.298 RESID 204 (Y): HA 4.325 4.325 4.467 -0.142 RESID 204 (Y): C 174.129 174.129 176.532 -2.403 RESID 204 (Y): CA 55.694 55.694 57.467 -1.773 RESID 204 (Y): CB 37.095 37.095 36.725 0.370 RESID 204 (Y): H 7.017 7.017 6.988 0.029 RESID 205 (T): N 112.182 112.182 116.547 -4.365 RESID 205 (T): C 173.922 173.922 176.224 -2.302 RESID 205 (T): CA 60.143 60.143 61.134 -0.991 RESID 205 (T): CB 71.736 71.736 70.440 1.296 RESID 205 (T): H 9.295 9.295 9.239 0.056 RESID 206 (L): C 176.059 176.059 178.764 -2.705 RESID 206 (L): CA 58.235 58.235 58.802 -0.567 RESID 206 (L): CB 41.167 41.167 41.832 -0.665 RESID 207 (M): N 116.945 116.945 118.225 -1.280 RESID 207 (M): HA 4.014 4.014 3.915 0.099 RESID 207 (M): C 174.892 174.892 178.166 -3.274 RESID 207 (M): CA 58.351 58.351 59.678 -1.327 RESID 207 (M): CB 32.856 32.856 31.893 0.963 RESID 207 (M): H 7.906 7.906 7.984 -0.078 RESID 208 (D): N 119.614 119.614 120.146 -0.532 RESID 208 (D): HA 4.124 4.124 4.292 -0.168 RESID 208 (D): C 175.552 175.552 178.750 -3.198 RESID 208 (D): CA 58.021 58.021 57.411 0.610 RESID 208 (D): CB 40.463 40.463 39.900 0.563 RESID 208 (D): H 8.028 8.028 8.173 -0.145 RESID 209 (I): N 118.640 118.640 119.924 -1.284 RESID 209 (I): HA 3.404 3.404 3.579 -0.175 RESID 209 (I): C 174.173 174.173 177.704 -3.531 RESID 209 (I): CA 64.926 64.926 65.347 -0.421 RESID 209 (I): CB 37.446 37.446 37.601 -0.155 RESID 209 (I): H 7.881 7.881 8.025 -0.144 RESID 210 (A): N 119.732 119.732 122.721 -2.989 RESID 210 (A): HA 4.100 4.100 4.043 0.057 RESID 210 (A): C 176.500 176.500 179.612 -3.112 RESID 210 (A): CA 55.106 55.106 55.185 -0.079 RESID 210 (A): CB 18.765 18.765 18.105 0.660 RESID 210 (A): H 8.095 8.095 8.027 0.068 RESID 211 (Y): N 116.591 116.591 119.980 -3.389 RESID 211 (Y): HA 4.451 4.451 4.199 0.252 RESID 211 (Y): C 176.207 176.207 178.249 -2.042 RESID 211 (Y): CA 60.611 60.611 61.836 -1.225 RESID 211 (Y): CB 38.703 38.703 38.718 -0.015 RESID 211 (Y): H 7.975 7.975 8.416 -0.441 RESID 212 (I): N 121.945 121.945 120.057 1.888 RESID 212 (I): HA 3.301 3.301 3.431 -0.130 RESID 212 (I): C 174.863 174.863 176.965 -2.102 RESID 212 (I): CA 65.063 65.063 64.795 0.268 RESID 212 (I): CB 38.612 38.612 37.877 0.735 RESID 212 (I): H 8.939 8.939 8.702 0.237 RESID 213 (Y): N 114.636 114.636 115.726 -1.090 RESID 213 (Y): HA 4.402 4.402 4.413 -0.011 RESID 213 (Y): C 172.046 172.046 175.454 -3.408 RESID 213 (Y): CA 58.603 58.603 57.622 0.981 RESID 213 (Y): CB 36.358 36.358 37.672 -1.313 RESID 213 (Y): H 7.689 7.689 8.146 -0.457 RESID 214 (T): N 114.063 114.063 114.530 -0.467 RESID 214 (T): HA 3.746 3.746 3.880 -0.134 RESID 214 (T): C 171.109 171.109 174.073 -2.964 RESID 214 (T): CA 62.092 62.092 63.118 -1.026 RESID 214 (T): CB 68.076 68.076 67.546 0.530 RESID 214 (T): H 7.401 7.401 7.522 -0.121 RESID 215 (W): N 122.261 122.261 121.893 0.368 RESID 215 (W): HA 4.943 4.943 4.560 0.383 RESID 215 (W): C 174.798 174.798 176.555 -1.757 RESID 215 (W): CA 57.240 57.240 58.130 -0.890 RESID 215 (W): CB 29.181 29.181 30.373 -1.192 RESID 215 (W): H 8.708 8.708 7.650 1.058 RESID 217 (R): C 171.332 171.332 174.430 -3.098 RESID 217 (R): CA 58.183 58.183 55.501 2.682 RESID 218 (N): N 115.764 115.764 117.997 -2.233 RESID 218 (N): C 171.914 171.914 174.939 -3.025 RESID 218 (N): CA 53.236 53.236 52.087 1.149 RESID 218 (N): CB 37.782 37.782 38.060 -0.278 RESID 218 (N): H 8.391 8.391 7.519 0.872 RESID 219 (G): N 124.764 124.764 113.597 11.167 RESID 219 (G): C 176.892 176.892 172.391 4.501 RESID 219 (G): CA 44.227 44.227 44.596 -0.369 RESID 219 (G): H 7.861 7.861 8.068 -0.207 RESID 220 (P): CA 63.087 63.087 62.376 0.711 RESID 221 (L): N 114.840 114.840 122.859 -8.019 RESID 221 (L): HA 3.850 3.850 4.092 -0.242 RESID 221 (L): CA 53.397 53.397 52.224 1.173 RESID 221 (L): H 8.807 8.807 7.986 0.821 RESID 222 (P): C 173.008 173.008 175.862 -2.854 RESID 222 (P): CA 62.281 62.281 61.794 0.487 RESID 223 (L): N 122.247 122.247 125.551 -3.304 RESID 223 (L): HA 5.058 5.058 5.046 0.012 RESID 223 (L): C 174.404 174.404 176.403 -1.999 RESID 223 (L): CA 52.670 52.670 53.494 -0.824 RESID 223 (L): CB 44.985 44.985 44.539 0.446 RESID 223 (L): H 8.647 8.647 8.845 -0.198 RESID 224 (K): N 119.916 119.916 119.123 0.793 RESID 224 (K): HA 5.788 5.788 5.729 0.059 RESID 224 (K): C 172.481 172.481 175.488 -3.007 RESID 224 (K): CA 54.000 54.000 54.066 -0.066 RESID 224 (K): H 8.914 8.914 8.903 0.011 RESID 225 (Y): N 116.282 116.282 116.983 -0.701 RESID 225 (Y): HA 5.924 5.924 5.820 0.104 RESID 225 (Y): C 178.853 178.853 172.837 6.016 RESID 225 (Y): CA 55.752 55.752 56.120 -0.368 RESID 225 (Y): CB 41.837 41.837 42.766 -0.929 RESID 225 (Y): H 8.548 8.548 8.424 0.124 RESID 226 (R): N 117.323 117.323 120.476 -3.153 RESID 226 (R): HA 4.808 4.808 4.298 0.510 RESID 226 (R): C 171.322 171.322 173.439 -2.117 RESID 226 (R): CA 53.931 53.931 55.615 -1.684 RESID 226 (R): H 8.700 8.700 8.507 0.193 RESID 227 (V): N 121.121 121.121 117.748 3.373 RESID 227 (V): HA 5.232 5.232 5.659 -0.427 RESID 227 (V): C 177.885 177.885 175.126 2.759 RESID 227 (V): CA 60.325 60.325 59.472 0.853 RESID 227 (V): CB 33.767 33.767 35.168 -1.401 RESID 227 (V): H 8.481 8.481 8.450 0.031 RESID 228 (R): N 123.851 123.851 124.567 -0.716 RESID 228 (R): CA 52.965 52.965 52.505 0.460 RESID 228 (R): H 9.015 9.015 9.096 -0.081 RESID 229 (P): C 174.052 174.052 176.451 -2.399 RESID 229 (P): CA 63.012 63.012 62.667 0.345 RESID 229 (P): CB 32.009 32.009 31.966 0.043 RESID 230 (T): N 115.722 115.722 117.143 -1.421 RESID 230 (T): HA 4.236 4.236 4.477 -0.241 RESID 230 (T): C 171.693 171.693 174.020 -2.327 RESID 230 (T): CA 62.551 62.551 61.363 1.188 RESID 230 (T): CB 69.865 69.865 70.485 -0.620 RESID 230 (T): H 8.073 8.073 8.074 -0.001 N HA C CA CB H RESID 33 (I): 2.664 0.464 -1.815 1.018 0.352 0.450 RESID 34 (L): -16.161 -0.156 -1.824 0.636 -2.831 0.163 RESID 35 (T): -3.689 0.557 6.982 -0.491 1.295 -0.032 RESID 36 (H): -0.239 0.033 -2.724 -0.866 0.418 0.131 RESID 37 (V): -1.708 0.813 -1.371 -0.975 0.827 -0.101 RESID 38 (I): -15.686 -0.075 -2.360 -0.744 -7.650 0.428 RESID 39 (E): -5.591 ----- -4.075 -1.023 -2.440 0.309 RESID 40 (G): 7.567 ----- -1.953 0.147 ----- -0.961 RESID 41 (F): 3.131 -0.104 -2.677 1.325 -3.121 0.416 RESID 42 (V): 2.297 -0.079 -2.485 0.410 -1.219 0.008 RESID 43 (I): 1.563 0.039 -1.573 -0.213 0.022 0.369 RESID 44 (Q): ----- ----- -2.891 -0.605 ----- ----- RESID 45 (E): -0.686 -0.606 -3.411 0.081 -0.132 0.213 RESID 46 (G): 0.676 ----- 7.358 -1.518 ----- 0.076 RESID 47 (A): -4.004 -0.184 -2.650 1.741 1.856 0.738 RESID 48 (E): -6.951 -0.053 4.212 -0.955 0.265 -0.426 RESID 51 (P): ----- ----- -3.739 -2.234 0.937 ----- RESID 52 (V): 10.997 -0.124 -1.684 0.578 -0.765 0.937 RESID 53 (G): 2.619 ----- -1.451 0.519 ----- 0.585 RESID 54 (R): 2.340 0.339 -1.001 1.851 -2.244 0.203 RESID 55 (S): 1.982 -0.173 -2.664 -0.027 -0.025 -0.184 RESID 56 (S): 2.001 -0.203 -2.220 0.626 0.313 -0.197 RESID 57 (L): 1.539 -0.245 -1.834 1.725 -0.534 0.447 RESID 58 (L): 0.117 -0.245 -1.103 0.936 1.332 -0.261 RESID 59 (V): -5.416 0.087 -2.460 -0.524 0.581 0.090 RESID 60 (G): -2.890 ----- -3.021 0.682 ----- -0.140 RESID 61 (N): -0.751 0.198 -1.705 -0.866 0.592 0.364 RESID 62 (L): -6.054 -0.420 -3.424 1.612 -1.633 0.396 RESID 63 (K): -0.275 0.288 -2.547 -1.856 0.357 -0.396 RESID 122 (K): -2.612 0.022 -3.970 -0.244 -0.784 -0.534 RESID 123 (R): 0.913 0.199 -3.681 -2.242 0.910 -0.673 RESID 124 (I): 3.215 0.317 -4.612 -2.457 0.737 0.273 RESID 125 (I): 5.846 0.489 -3.567 -2.788 0.596 0.639 RESID 126 (T): 1.264 0.253 -1.159 -2.085 0.593 0.656 RESID 127 (D): -2.583 ----- -2.098 1.673 -0.722 -0.175 RESID 128 (D): -0.648 -0.043 -2.003 0.607 1.244 0.049 RESID 129 (E): 0.622 -0.630 -2.358 2.822 -2.130 0.400 RESID 130 (I): 0.289 -0.344 -2.124 0.033 0.257 0.108 RESID 131 (I): -1.157 0.084 -2.675 -0.572 -1.882 0.000 RESID 132 (S): -2.848 0.062 6.770 -0.346 0.992 -0.896 RESID 133 (L): 5.918 0.199 -0.346 0.226 1.396 0.753 RESID 134 (S): 5.705 0.101 6.262 0.770 1.412 0.620 RESID 135 (I): -3.640 -0.031 -2.210 -1.881 -0.169 0.306 RESID 136 (E): -1.613 -0.157 -3.030 0.267 0.610 -0.566 RESID 137 (F): 3.457 -0.067 -2.689 -1.424 0.517 -0.137 RESID 138 (F): -15.805 0.249 4.357 -1.649 0.283 0.088 RESID 139 (D): 0.269 -0.198 -3.582 -0.137 2.812 -0.227 RESID 140 (Q): 2.611 -0.259 -4.374 -1.434 0.350 0.443 RESID 141 (N): 1.155 -0.000 -3.907 -1.062 -0.181 0.586 RESID 142 (R): 3.059 -0.153 -2.277 1.570 0.055 -0.323 RESID 143 (L): 4.294 0.233 -1.245 0.098 2.732 -0.181 RESID 144 (D): 2.835 0.307 -1.740 -1.205 0.833 0.027 RESID 145 (R): 3.105 -0.215 -1.506 1.246 -1.904 0.275 RESID 146 (K): -0.835 -0.224 -2.837 1.712 -1.541 -0.319 RESID 147 (V): -7.870 0.562 -4.439 -3.284 0.906 -0.928 RESID 148 (N): 6.191 0.205 -3.637 -2.227 1.023 -0.225 RESID 149 (K): 3.943 -0.075 -3.992 -0.133 0.049 0.673 RESID 150 (D): 1.371 0.003 -3.056 -1.128 -0.290 0.069 RESID 151 (K): 1.537 -0.341 -1.488 2.896 -1.169 0.074 RESID 152 (E): -1.013 -0.016 -1.935 0.621 0.073 -0.153 RESID 153 (K): -4.218 -0.309 -2.209 1.380 -1.515 -0.415 RESID 154 (S): -0.817 0.027 -3.494 -1.015 0.577 -0.192 RESID 155 (K): 1.769 0.005 -2.566 -0.124 0.272 0.460 RESID 156 (E): 3.924 0.117 -1.496 -0.314 2.216 -0.101 RESID 157 (E): 3.393 -0.216 -1.537 0.744 0.135 -0.097 RESID 158 (V): -2.029 -0.055 -1.960 0.670 0.276 0.039 RESID 159 (N): -1.375 -0.057 -2.365 -0.535 -0.946 -0.141 RESID 160 (D): -5.100 -0.083 -2.235 2.114 1.582 -0.271 RESID 161 (K): 3.201 0.303 -3.657 1.596 -0.534 0.320 RESID 162 (R): ----- ----- -3.307 -0.842 ----- ----- RESID 163 (Y): 0.808 -1.233 -2.771 0.730 -2.090 -0.921 RESID 164 (L): -0.272 0.988 -2.116 -1.537 0.596 -0.541 RESID 165 (R): -3.365 0.073 -0.830 0.120 -0.720 0.453 RESID 167 (P): ----- ----- -2.865 0.163 0.406 ----- RESID 168 (A): -3.070 -0.003 -4.924 -0.119 0.574 -0.517 RESID 169 (A): -5.605 -0.320 -3.783 -0.421 0.419 -0.160 RESID 170 (M): -1.405 -1.278 -3.246 1.055 -0.669 0.185 RESID 171 (T): -0.062 ----- -1.790 1.074 2.170 -0.706 RESID 172 (V): -0.410 -0.123 -2.775 -0.446 -0.607 -0.206 RESID 173 (M): 0.337 0.834 -2.047 0.157 ----- 0.475 RESID 174 (H): 0.760 ----- -2.715 3.279 1.394 0.189 RESID 175 (L): -0.774 -0.213 -2.222 0.180 0.409 -0.007 RESID 176 (R): 0.094 0.143 -3.127 0.867 -0.191 0.077 RESID 177 (K): 1.060 ----- -1.364 0.472 ----- -0.030 RESID 178 (F): -0.768 0.223 -3.303 -0.277 -0.790 0.802 RESID 179 (L): -5.046 -0.198 -2.903 -1.274 -0.311 -0.540 RESID 180 (R): -1.366 ----- -3.237 0.284 -0.414 -0.348 RESID 181 (S): -2.436 0.161 -3.354 -0.534 0.692 -0.510 RESID 182 (K): -2.452 0.225 -4.178 -2.119 -0.407 -0.200 RESID 183 (M): 0.727 -0.151 -3.561 1.593 1.834 -0.354 RESID 184 (D): 1.383 0.186 -3.093 -0.856 -0.172 0.114 RESID 185 (I): -1.601 -0.129 -2.406 -1.269 -0.225 -0.721 RESID 187 (N): ----- ----- -4.189 0.813 -0.030 ----- RESID 188 (T): 8.610 0.526 -2.060 -2.501 -0.409 -0.796 RESID 189 (F): 2.808 -0.186 -2.038 -0.205 -2.114 -0.163 RESID 190 (Q): 0.518 -0.175 -3.174 -0.653 0.290 -0.115 RESID 191 (I): -0.113 -0.112 -2.485 1.566 ----- 0.157 RESID 192 (D): -3.046 0.070 -3.129 -0.065 1.051 0.163 RESID 193 (V): -1.317 0.137 -3.433 -0.505 0.383 0.498 RESID 194 (M): 1.100 -0.099 -3.901 -0.081 ----- 0.639 RESID 199 (P): ----- ----- -2.351 0.332 -0.471 ----- RESID 200 (L): 4.911 ----- -2.047 1.659 ----- 1.059 RESID 201 (K): -0.687 ----- -3.324 0.211 ----- -1.379 RESID 202 (D): -4.026 ----- -3.918 0.399 2.245 -0.460 RESID 203 (Y): 9.447 0.327 -1.508 -2.343 -0.636 -0.979 RESID 204 (Y): 1.298 -0.142 -2.403 -1.773 0.370 0.029 RESID 205 (T): -4.365 ----- -2.302 -0.991 1.296 0.056 RESID 206 (L): ----- ----- -2.705 -0.567 -0.665 ----- RESID 207 (M): -1.280 0.099 -3.274 -1.327 0.963 -0.078 RESID 208 (D): -0.532 -0.168 -3.198 0.610 0.563 -0.145 RESID 209 (I): -1.284 -0.175 -3.531 -0.421 -0.155 -0.144 RESID 210 (A): -2.989 0.057 -3.112 -0.079 0.660 0.068 RESID 211 (Y): -3.389 0.252 -2.042 -1.225 -0.015 -0.441 RESID 212 (I): 1.888 -0.130 -2.102 0.268 0.735 0.237 RESID 213 (Y): -1.090 -0.011 -3.408 0.981 -1.313 -0.457 RESID 214 (T): -0.467 -0.134 -2.964 -1.026 0.530 -0.121 RESID 215 (W): 0.368 0.383 -1.757 -0.890 -1.192 1.058 RESID 217 (R): ----- ----- -3.098 2.682 ----- ----- RESID 218 (N): -2.233 ----- -3.025 1.149 -0.278 0.872 RESID 219 (G): 11.167 ----- 4.501 -0.369 ----- -0.207 RESID 220 (P): ----- ----- ----- 0.711 ----- ----- RESID 221 (L): -8.019 -0.242 ----- 1.173 ----- 0.821 RESID 222 (P): ----- ----- -2.854 0.487 ----- ----- RESID 223 (L): -3.304 0.012 -1.999 -0.824 0.446 -0.198 RESID 224 (K): 0.793 0.059 -3.007 -0.066 ----- 0.011 RESID 225 (Y): -0.701 0.104 6.016 -0.368 -0.929 0.124 RESID 226 (R): -3.153 0.510 -2.117 -1.684 ----- 0.193 RESID 227 (V): 3.373 -0.427 2.759 0.853 -1.401 0.031 RESID 228 (R): -0.716 ----- ----- 0.460 ----- -0.081 RESID 229 (P): ----- ----- -2.399 0.345 0.043 ----- RESID 230 (T): -1.421 -0.241 -2.327 1.188 -0.620 -0.001 DATA CS_STAT_INFO N RMS: 4.278 ppm Count: 121 Average Difference: 0.280 +/- 4.287 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 104 Average Difference: 0.004 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 3.079 ppm Count: 129 Average Difference: 2.083 +/- 2.277 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 132 Average Difference: 0.059 +/- 1.244 ppm DATA CS_STAT_INFO CB RMS: 1.334 ppm Count: 112 Average Difference: 0.021 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 121 Average Difference: -0.005 +/- 0.456 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 121.014 0.284 RESID 32 (Q): HA 4.377 4.377 4.443 -0.066 RESID 32 (Q): C 172.890 172.890 174.900 -2.010 RESID 32 (Q): CA 55.993 55.993 55.413 0.581 RESID 32 (Q): CB 29.849 29.849 27.301 2.548 RESID 32 (Q): H 8.505 8.505 8.459 0.046 RESID 33 (I): N 122.786 122.786 121.502 1.284 RESID 33 (I): HA 4.788 4.788 4.472 0.316 RESID 33 (I): C 173.194 173.194 175.539 -2.345 RESID 33 (I): CA 60.032 60.032 59.058 0.974 RESID 33 (I): CB 38.885 38.885 38.574 0.311 RESID 33 (I): H 8.161 8.161 8.042 0.119 RESID 34 (L): N 112.004 112.004 127.825 -15.821 RESID 34 (L): HA 4.680 4.680 4.799 -0.119 RESID 34 (L): C 173.224 173.224 176.094 -2.870 RESID 34 (L): CA 53.839 53.839 53.559 0.280 RESID 34 (L): CB 44.080 44.080 45.584 -1.504 RESID 34 (L): H 9.039 9.039 8.817 0.222 RESID 35 (T): N 117.414 117.414 116.777 0.637 RESID 35 (T): HA 5.004 5.004 4.630 0.374 RESID 35 (T): C 180.434 180.434 173.902 6.532 RESID 35 (T): CA 62.229 62.229 62.408 -0.179 RESID 35 (T): CB 70.479 70.479 69.516 0.963 RESID 35 (T): H 8.286 8.286 8.422 -0.136 RESID 36 (H): N 125.760 125.760 124.977 0.783 RESID 36 (H): HA 5.006 5.006 5.001 0.005 RESID 36 (H): C 171.018 171.018 173.584 -2.566 RESID 36 (H): CA 54.205 54.205 55.532 -1.327 RESID 36 (H): CB 34.594 34.594 34.394 0.200 RESID 36 (H): H 9.181 9.181 9.155 0.026 RESID 37 (V): N 121.504 121.504 122.337 -0.833 RESID 37 (V): HA 5.039 5.039 4.169 0.870 RESID 37 (V): C 173.336 173.336 175.306 -1.970 RESID 37 (V): CA 61.320 61.320 62.188 -0.868 RESID 37 (V): CB 33.434 33.434 32.276 1.158 RESID 37 (V): H 8.694 8.694 8.466 0.228 RESID 38 (I): N 111.643 111.643 122.270 -10.627 RESID 38 (I): HA 4.558 4.558 4.753 -0.195 RESID 38 (I): C 171.603 171.603 174.643 -3.040 RESID 38 (I): CA 58.193 58.193 58.809 -0.616 RESID 38 (I): CB 34.552 34.552 41.540 -6.988 RESID 38 (I): H 9.079 9.079 8.046 1.033 RESID 39 (E): N 125.036 125.036 125.848 -0.812 RESID 39 (E): C 172.668 172.668 177.171 -4.503 RESID 39 (E): CA 57.321 57.321 58.146 -0.825 RESID 39 (E): CB 27.648 27.648 30.207 -2.559 RESID 39 (E): H 9.249 9.249 9.035 0.214 RESID 40 (G): N 119.870 119.870 112.617 7.253 RESID 40 (G): C 171.221 171.221 173.674 -2.453 RESID 40 (G): CA 45.098 45.098 45.148 -0.050 RESID 40 (G): H 7.758 7.758 8.905 -1.147 RESID 41 (F): N 120.695 120.695 118.291 2.404 RESID 41 (F): HA 4.637 4.637 4.644 -0.007 RESID 41 (F): C 171.407 171.407 173.602 -2.195 RESID 41 (F): CA 57.729 57.729 57.111 0.618 RESID 41 (F): CB 39.975 39.975 41.960 -1.985 RESID 41 (F): H 8.261 8.261 7.926 0.335 RESID 42 (V): N 123.787 123.787 123.405 0.382 RESID 42 (V): HA 4.573 4.573 4.219 0.354 RESID 42 (V): C 172.696 172.696 174.988 -2.292 RESID 42 (V): CA 62.089 62.089 62.006 0.083 RESID 42 (V): CB 31.790 31.790 32.368 -0.578 RESID 42 (V): H 8.413 8.413 7.759 0.654 RESID 43 (I): N 125.407 125.407 123.953 1.454 RESID 43 (I): HA 4.694 4.694 4.671 0.023 RESID 43 (I): C 172.628 172.628 174.272 -1.644 RESID 43 (I): CA 59.100 59.100 59.542 -0.442 RESID 43 (I): CB 41.084 41.084 40.517 0.567 RESID 43 (I): H 9.105 9.105 8.780 0.325 RESID 44 (Q): C 171.672 171.672 174.760 -3.088 RESID 44 (Q): CA 54.045 54.045 54.528 -0.483 RESID 45 (E): N 122.954 122.954 123.462 -0.508 RESID 45 (E): HA 4.720 4.720 5.253 -0.533 RESID 45 (E): C 172.051 172.051 175.282 -3.231 RESID 45 (E): CA 54.192 54.192 54.226 -0.034 RESID 45 (E): CB 33.970 33.970 33.771 0.199 RESID 45 (E): H 9.416 9.416 8.982 0.434 RESID 46 (G): N 112.293 112.293 112.353 -0.060 RESID 46 (G): C 179.548 179.548 173.256 6.292 RESID 46 (G): CA 44.639 44.639 46.607 -1.968 RESID 46 (G): H 9.171 9.171 9.058 0.113 RESID 47 (A): N 121.103 121.103 121.047 0.056 RESID 47 (A): HA 4.686 4.686 4.676 0.010 RESID 47 (A): C 173.899 173.899 176.163 -2.264 RESID 47 (A): CA 52.453 52.453 52.352 0.101 RESID 47 (A): CB 20.089 20.089 19.488 0.601 RESID 47 (A): H 8.674 8.674 7.918 0.756 RESID 48 (E): N 116.354 116.354 121.509 -5.155 RESID 48 (E): HA 4.325 4.325 4.422 -0.097 RESID 48 (E): C 179.222 179.222 174.975 4.247 RESID 48 (E): CA 52.544 52.544 54.856 -2.312 RESID 48 (E): CB 30.588 30.588 29.634 0.954 RESID 48 (E): H 7.334 7.334 8.298 -0.964 RESID 51 (P): C 173.468 173.468 176.259 -2.791 RESID 51 (P): CA 63.282 63.282 63.663 -0.381 RESID 51 (P): CB 32.479 32.479 32.066 0.413 RESID 52 (V): N 120.185 120.185 120.153 0.032 RESID 52 (V): HA 4.198 4.198 4.322 -0.124 RESID 52 (V): C 174.185 174.185 176.054 -1.869 RESID 52 (V): CA 62.465 62.465 61.623 0.842 RESID 52 (V): CB 32.332 32.332 33.368 -1.036 RESID 52 (V): H 8.382 8.382 7.774 0.608 RESID 53 (G): N 111.987 111.987 114.900 -2.913 RESID 53 (G): C 171.018 171.018 173.453 -2.435 RESID 53 (G): CA 45.096 45.096 44.605 0.492 RESID 53 (G): H 8.482 8.482 8.583 -0.101 RESID 54 (R): N 120.598 120.598 122.462 -1.864 RESID 54 (R): HA 4.374 4.374 4.498 -0.124 RESID 54 (R): C 173.702 173.702 176.073 -2.371 RESID 54 (R): CA 56.237 56.237 56.027 0.210 RESID 54 (R): CB 31.165 31.165 31.076 0.089 RESID 54 (R): H 8.354 8.354 8.390 -0.036 RESID 55 (S): N 116.951 116.951 121.204 -4.253 RESID 55 (S): HA 4.487 4.487 4.561 -0.074 RESID 55 (S): C 172.151 172.151 174.997 -2.846 RESID 55 (S): CA 58.603 58.603 57.611 0.992 RESID 55 (S): CB 64.023 64.023 64.429 -0.406 RESID 55 (S): H 8.433 8.433 8.498 -0.065 RESID 56 (S): N 118.366 118.366 117.308 1.058 RESID 56 (S): HA 4.426 4.426 4.355 0.071 RESID 56 (S): C 171.790 171.790 173.583 -1.793 RESID 56 (S): CA 58.843 58.843 59.166 -0.323 RESID 56 (S): CB 63.886 63.886 62.040 1.846 RESID 56 (S): H 8.479 8.479 8.624 -0.145 RESID 57 (L): N 123.132 123.132 127.370 -4.238 RESID 57 (L): HA 4.332 4.332 4.547 -0.215 RESID 57 (L): C 174.360 174.360 175.302 -0.942 RESID 57 (L): CA 55.644 55.644 54.288 1.356 RESID 57 (L): CB 42.248 42.248 41.772 0.476 RESID 57 (L): H 8.188 8.188 8.210 -0.022 RESID 58 (L): N 121.694 121.694 118.648 3.046 RESID 58 (L): HA 4.269 4.269 4.889 -0.620 RESID 58 (L): C 174.447 174.447 175.507 -1.060 RESID 58 (L): CA 55.206 55.206 54.112 1.094 RESID 58 (L): CB 42.166 42.166 44.434 -2.268 RESID 58 (L): H 8.048 8.048 7.782 0.266 RESID 59 (V): N 119.344 119.344 117.522 1.822 RESID 59 (V): HA 4.104 4.104 4.628 -0.524 RESID 59 (V): C 173.731 173.731 176.660 -2.929 RESID 59 (V): CA 62.265 62.265 59.998 2.267 RESID 59 (V): CB 32.578 32.578 34.947 -2.369 RESID 59 (V): H 7.869 7.869 8.067 -0.198 RESID 60 (G): N 111.310 111.310 109.686 1.624 RESID 60 (G): C 171.100 171.100 174.831 -3.731 RESID 60 (G): CA 45.423 45.423 46.687 -1.264 RESID 60 (G): H 8.366 8.366 8.803 -0.437 RESID 61 (N): N 118.457 118.457 117.220 1.237 RESID 61 (N): HA 4.731 4.731 4.758 -0.027 RESID 61 (N): C 172.567 172.567 174.341 -1.774 RESID 61 (N): CA 53.239 53.239 52.655 0.584 RESID 61 (N): CB 38.941 38.941 38.328 0.613 RESID 61 (N): H 8.271 8.271 8.090 0.181 RESID 62 (L): N 122.057 122.057 122.734 -0.677 RESID 62 (L): HA 4.338 4.338 4.491 -0.153 RESID 62 (L): C 174.594 174.594 176.271 -1.677 RESID 62 (L): CA 54.709 54.709 54.525 0.184 RESID 62 (L): CB 42.355 42.355 42.968 -0.612 RESID 62 (L): H 8.214 8.214 7.491 0.723 RESID 63 (K): N 120.704 120.704 126.111 -5.407 RESID 63 (K): HA 4.320 4.320 4.263 0.057 RESID 63 (K): C 174.311 174.311 176.587 -2.276 RESID 63 (K): CA 56.465 56.465 56.189 0.276 RESID 63 (K): CB 32.880 32.880 33.031 -0.151 RESID 63 (K): H 8.235 8.235 8.381 -0.146 RESID 122 (K): N 121.246 121.246 120.340 0.906 RESID 122 (K): HA 4.329 4.329 4.121 0.208 RESID 122 (K): C 173.482 173.482 177.367 -3.885 RESID 122 (K): CA 56.356 56.356 57.899 -1.543 RESID 122 (K): CB 32.790 32.790 32.677 0.113 RESID 122 (K): H 8.210 8.210 8.117 0.093 RESID 123 (R): N 121.492 121.492 116.994 4.498 RESID 123 (R): HA 4.328 4.328 4.219 0.109 RESID 123 (R): C 173.274 173.274 176.493 -3.219 RESID 123 (R): CA 56.241 56.241 56.489 -0.248 RESID 123 (R): CB 30.727 30.727 30.825 -0.098 RESID 123 (R): H 8.268 8.268 7.428 0.840 RESID 124 (I): N 121.510 121.510 115.511 5.999 RESID 124 (I): HA 4.177 4.177 4.364 -0.187 RESID 124 (I): C 173.010 173.010 175.941 -2.931 RESID 124 (I): CA 60.899 60.899 60.251 0.648 RESID 124 (I): CB 38.785 38.785 38.961 -0.176 RESID 124 (I): H 8.091 8.091 7.296 0.795 RESID 125 (I): N 124.636 124.636 122.650 1.986 RESID 125 (I): HA 4.351 4.351 4.158 0.193 RESID 125 (I): C 173.127 173.127 177.777 -4.650 RESID 125 (I): CA 60.493 60.493 61.363 -0.870 RESID 125 (I): CB 38.996 38.996 38.543 0.453 RESID 125 (I): H 8.164 8.164 8.030 0.134 RESID 126 (T): N 117.235 117.235 119.057 -1.822 RESID 126 (T): HA 4.549 4.549 4.025 0.524 RESID 126 (T): C 172.203 172.203 175.283 -3.080 RESID 126 (T): CA 61.451 61.451 64.931 -3.480 RESID 126 (T): CB 70.441 70.441 68.764 1.677 RESID 126 (T): H 8.284 8.284 8.532 -0.248 RESID 127 (D): N 120.162 120.162 118.858 1.304 RESID 127 (D): C 173.340 173.340 175.972 -2.632 RESID 127 (D): CA 55.894 55.894 54.481 1.413 RESID 127 (D): CB 41.182 41.182 40.042 1.140 RESID 127 (D): H 8.372 8.372 8.187 0.185 RESID 128 (D): N 117.409 117.409 118.726 -1.317 RESID 128 (D): HA 4.655 4.655 4.637 0.018 RESID 128 (D): C 173.399 173.399 175.211 -1.812 RESID 128 (D): CA 54.063 54.063 54.182 -0.119 RESID 128 (D): CB 41.032 41.032 40.428 0.604 RESID 128 (D): H 8.304 8.304 8.004 0.300 RESID 129 (E): N 120.471 120.471 120.124 0.347 RESID 129 (E): HA 4.275 4.275 4.504 -0.229 RESID 129 (E): C 172.748 172.748 174.794 -2.046 RESID 129 (E): CA 57.283 57.283 55.211 2.072 RESID 129 (E): CB 30.685 30.685 32.224 -1.539 RESID 129 (E): H 7.921 7.921 7.998 -0.077 RESID 130 (I): N 123.434 123.434 123.234 0.200 RESID 130 (I): HA 4.483 4.483 4.603 -0.120 RESID 130 (I): C 172.738 172.738 175.030 -2.292 RESID 130 (I): CA 59.035 59.035 59.432 -0.397 RESID 130 (I): CB 38.860 38.860 38.508 0.352 RESID 130 (I): H 8.258 8.258 8.580 -0.322 RESID 131 (I): N 126.817 126.817 128.197 -1.380 RESID 131 (I): HA 4.505 4.505 4.509 -0.004 RESID 131 (I): C 171.018 171.018 173.794 -2.776 RESID 131 (I): CA 59.216 59.216 60.054 -0.838 RESID 131 (I): CB 40.351 40.351 42.216 -1.865 RESID 131 (I): H 9.205 9.205 9.084 0.121 RESID 132 (S): N 120.399 120.399 123.347 -2.948 RESID 132 (S): HA 5.168 5.168 5.103 0.065 RESID 132 (S): C 180.340 180.340 173.806 6.534 RESID 132 (S): CA 55.977 55.977 56.865 -0.888 RESID 132 (S): CB 64.537 64.537 64.122 0.415 RESID 132 (S): H 7.556 7.556 8.688 -1.131 RESID 133 (L): N 126.365 126.365 120.802 5.563 RESID 133 (L): HA 5.478 5.478 5.285 0.193 RESID 133 (L): C 174.150 174.150 174.509 -0.359 RESID 133 (L): CA 54.284 54.284 54.195 0.089 RESID 133 (L): CB 47.364 47.364 46.017 1.347 RESID 133 (L): H 9.606 9.606 9.064 0.542 RESID 134 (S): N 119.299 119.299 113.667 5.632 RESID 134 (S): HA 5.402 5.402 5.111 0.291 RESID 134 (S): C 179.263 179.263 172.924 6.339 RESID 134 (S): CA 56.521 56.521 55.863 0.658 RESID 134 (S): CB 67.798 67.798 66.177 1.621 RESID 134 (S): H 9.215 9.215 8.573 0.642 RESID 135 (I): N 118.153 118.153 121.764 -3.611 RESID 135 (I): HA 5.059 5.059 4.999 0.060 RESID 135 (I): C 171.321 171.321 173.491 -2.170 RESID 135 (I): CA 58.382 58.382 60.351 -1.969 RESID 135 (I): CB 41.079 41.079 41.232 -0.153 RESID 135 (I): H 8.849 8.849 8.693 0.156 RESID 136 (E): N 126.001 126.001 127.729 -1.728 RESID 136 (E): HA 4.736 4.736 4.911 -0.175 RESID 136 (E): C 171.027 171.027 174.331 -3.304 RESID 136 (E): CA 54.117 54.117 53.938 0.180 RESID 136 (E): CB 34.044 34.044 33.709 0.335 RESID 136 (E): H 8.108 8.108 9.053 -0.945 RESID 137 (F): N 125.556 125.556 122.143 3.413 RESID 137 (F): HA 3.933 3.933 3.948 -0.015 RESID 137 (F): C 172.214 172.214 174.817 -2.603 RESID 137 (F): CA 56.963 56.963 58.380 -1.417 RESID 137 (F): CB 39.855 39.855 39.313 0.541 RESID 137 (F): H 8.800 8.800 9.026 -0.226 RESID 138 (F): N 112.517 112.517 128.361 -15.844 RESID 138 (F): HA 4.262 4.262 4.026 0.236 RESID 138 (F): C 179.401 179.401 175.334 4.067 RESID 138 (F): CA 57.176 57.176 58.800 -1.624 RESID 138 (F): CB 40.511 40.511 40.290 0.221 RESID 138 (F): H 8.375 8.375 8.295 0.080 RESID 139 (D): N 123.775 123.775 123.373 0.402 RESID 139 (D): HA 4.174 4.174 4.411 -0.237 RESID 139 (D): C 172.982 172.982 176.921 -3.939 RESID 139 (D): CA 52.794 52.794 53.957 -1.163 RESID 139 (D): CB 41.805 41.805 39.093 2.712 RESID 139 (D): H 7.474 7.474 7.746 -0.272 RESID 140 (Q): N 122.811 122.811 117.909 4.902 RESID 140 (Q): HA 3.906 3.906 4.314 -0.408 RESID 140 (Q): C 173.219 173.219 177.570 -4.351 RESID 140 (Q): CA 57.008 57.008 58.196 -1.188 RESID 140 (Q): CB 29.069 29.069 28.547 0.522 RESID 140 (Q): H 8.166 8.166 7.609 0.557 RESID 141 (N): N 117.783 117.783 119.413 -1.630 RESID 141 (N): HA 4.675 4.675 4.690 -0.015 RESID 141 (N): C 172.731 172.731 175.788 -3.057 RESID 141 (N): CA 53.989 53.989 54.858 -0.870 RESID 141 (N): CB 38.742 38.742 38.383 0.359 RESID 141 (N): H 8.400 8.400 8.014 0.386 RESID 142 (R): N 119.984 119.984 118.339 1.645 RESID 142 (R): HA 4.209 4.209 4.627 -0.418 RESID 142 (R): C 173.887 173.887 175.266 -1.379 RESID 142 (R): CA 56.765 56.765 54.546 2.219 RESID 142 (R): CB 30.337 30.337 29.999 0.338 RESID 142 (R): H 7.752 7.752 7.640 0.112 RESID 143 (L): N 121.665 121.665 118.264 3.401 RESID 143 (L): HA 4.236 4.236 3.991 0.245 RESID 143 (L): C 174.544 174.544 175.661 -1.117 RESID 143 (L): CA 55.734 55.734 55.981 -0.247 RESID 143 (L): CB 42.130 42.130 39.278 2.852 RESID 143 (L): H 8.044 8.044 8.199 -0.155 RESID 144 (D): N 119.957 119.957 112.612 7.345 RESID 144 (D): HA 4.546 4.546 4.410 0.136 RESID 144 (D): C 173.546 173.546 175.522 -1.976 RESID 144 (D): CA 54.542 54.542 55.870 -1.328 RESID 144 (D): CB 41.024 41.024 39.430 1.594 RESID 144 (D): H 8.183 8.183 8.270 -0.087 RESID 145 (R): N 120.612 120.612 118.578 2.034 RESID 145 (R): HA 4.298 4.298 4.511 -0.213 RESID 145 (R): C 173.562 173.562 175.569 -2.007 RESID 145 (R): CA 56.344 56.344 54.804 1.540 RESID 145 (R): CB 30.505 30.505 31.912 -1.407 RESID 145 (R): H 8.000 8.000 7.673 0.328 RESID 146 (K): N 121.531 121.531 122.782 -1.251 RESID 146 (K): HA 4.314 4.314 4.212 0.102 RESID 146 (K): C 173.980 173.980 177.253 -3.273 RESID 146 (K): CA 56.645 56.645 56.092 0.554 RESID 146 (K): CB 32.685 32.685 32.593 0.092 RESID 146 (K): H 8.265 8.265 8.642 -0.377 RESID 147 (V): N 119.729 119.729 126.744 -7.015 RESID 147 (V): HA 4.107 4.107 3.692 0.415 RESID 147 (V): C 173.039 173.039 176.883 -3.844 RESID 147 (V): CA 62.398 62.398 66.084 -3.686 RESID 147 (V): CB 32.767 32.767 31.867 0.900 RESID 147 (V): H 7.992 7.992 8.742 -0.750 RESID 148 (N): N 121.997 121.997 115.905 6.092 RESID 148 (N): HA 4.718 4.718 4.603 0.115 RESID 148 (N): C 172.554 172.554 177.005 -4.451 RESID 148 (N): CA 53.229 53.229 55.729 -2.500 RESID 148 (N): CB 39.067 39.067 38.262 0.805 RESID 148 (N): H 8.424 8.424 8.583 -0.159 RESID 149 (K): N 122.015 122.015 118.640 3.375 RESID 149 (K): HA 4.347 4.347 4.093 0.254 RESID 149 (K): C 173.647 173.647 178.358 -4.711 RESID 149 (K): CA 56.874 56.874 58.933 -2.059 RESID 149 (K): CB 32.805 32.805 32.312 0.493 RESID 149 (K): H 8.325 8.325 7.345 0.980 RESID 150 (D): N 120.233 120.233 118.407 1.826 RESID 150 (D): HA 4.577 4.577 4.554 0.023 RESID 150 (D): C 173.697 173.697 176.919 -3.222 RESID 150 (D): CA 54.829 54.829 56.244 -1.415 RESID 150 (D): CB 41.141 41.141 41.608 -0.467 RESID 150 (D): H 8.304 8.304 7.852 0.452 RESID 151 (K): N 120.659 120.659 119.754 0.905 RESID 151 (K): HA 4.252 4.252 4.542 -0.290 RESID 151 (K): C 174.079 174.079 174.740 -0.661 RESID 151 (K): CA 56.884 56.884 55.400 1.484 RESID 151 (K): CB 32.810 32.810 33.559 -0.748 RESID 151 (K): H 8.112 8.112 8.105 0.007 RESID 152 (E): N 120.662 120.662 128.073 -7.411 RESID 152 (E): HA 4.274 4.274 4.513 -0.239 RESID 152 (E): C 173.964 173.964 176.045 -2.081 RESID 152 (E): CA 56.925 56.925 57.346 -0.422 RESID 152 (E): CB 29.986 29.986 29.963 0.023 RESID 152 (E): H 8.307 8.307 8.623 -0.316 RESID 153 (K): N 121.449 121.449 126.829 -5.380 RESID 153 (K): HA 4.318 4.318 4.677 -0.359 RESID 153 (K): C 174.037 174.037 177.658 -3.621 RESID 153 (K): CA 56.577 56.577 55.014 1.563 RESID 153 (K): CB 32.881 32.881 34.215 -1.334 RESID 153 (K): H 8.218 8.218 8.911 -0.693 RESID 154 (S): N 116.641 116.641 120.252 -3.611 RESID 154 (S): HA 4.441 4.441 4.312 0.129 RESID 154 (S): C 171.925 171.925 175.315 -3.390 RESID 154 (S): CA 58.614 58.614 60.350 -1.736 RESID 154 (S): CB 64.023 64.023 62.843 1.180 RESID 154 (S): H 8.281 8.281 8.928 -0.646 RESID 155 (K): N 122.684 122.684 120.477 2.207 RESID 155 (K): HA 4.316 4.316 4.164 0.152 RESID 155 (K): C 173.751 173.751 176.278 -2.527 RESID 155 (K): CA 56.743 56.743 57.240 -0.497 RESID 155 (K): CB 32.893 32.893 32.519 0.374 RESID 155 (K): H 8.301 8.301 7.947 0.354 RESID 156 (E): N 121.031 121.031 116.010 5.021 RESID 156 (E): HA 4.287 4.287 3.986 0.301 RESID 156 (E): C 173.666 173.666 175.376 -1.710 RESID 156 (E): CA 56.772 56.772 57.656 -0.884 RESID 156 (E): CB 30.159 30.159 27.653 2.506 RESID 156 (E): H 8.336 8.336 7.859 0.477 RESID 157 (E): N 122.034 122.034 116.857 5.177 RESID 157 (E): HA 4.340 4.340 4.458 -0.118 RESID 157 (E): C 173.624 173.624 175.323 -1.699 RESID 157 (E): CA 56.491 56.491 55.729 0.762 RESID 157 (E): CB 30.342 30.342 30.445 -0.103 RESID 157 (E): H 8.322 8.322 8.278 0.044 RESID 158 (V): N 120.884 120.884 121.970 -1.086 RESID 158 (V): HA 4.161 4.161 4.046 0.115 RESID 158 (V): C 172.971 172.971 175.172 -2.201 RESID 158 (V): CA 62.453 62.453 62.684 -0.232 RESID 158 (V): CB 32.772 32.772 30.204 2.568 RESID 158 (V): H 8.145 8.145 8.187 -0.042 RESID 159 (N): N 122.369 122.369 124.721 -2.352 RESID 159 (N): HA 4.837 4.837 4.960 -0.123 RESID 159 (N): C 171.947 171.947 174.195 -2.248 RESID 159 (N): CA 53.154 53.154 52.776 0.377 RESID 159 (N): CB 39.298 39.298 40.032 -0.734 RESID 159 (N): H 8.484 8.484 8.026 0.458 RESID 160 (D): N 121.605 121.605 124.716 -3.111 RESID 160 (D): HA 4.659 4.659 4.591 0.068 RESID 160 (D): C 172.660 172.660 175.191 -2.531 RESID 160 (D): CA 54.725 54.725 54.198 0.527 RESID 160 (D): CB 41.617 41.617 39.916 1.702 RESID 160 (D): H 8.429 8.429 8.708 -0.279 RESID 161 (K): N 121.916 121.916 120.709 1.207 RESID 161 (K): HA 4.793 4.793 4.531 0.262 RESID 161 (K): C 172.337 172.337 176.335 -3.998 RESID 161 (K): CA 56.332 56.332 54.863 1.469 RESID 161 (K): CB 34.504 34.504 34.913 -0.409 RESID 161 (K): H 8.014 8.014 8.266 -0.252 RESID 162 (R): C 171.159 171.159 174.792 -3.633 RESID 162 (R): CA 53.416 53.416 53.978 -0.562 RESID 163 (Y): N 120.053 120.053 119.064 0.989 RESID 163 (Y): HA 4.132 4.132 5.166 -1.034 RESID 163 (Y): C 172.009 172.009 174.705 -2.696 RESID 163 (Y): CA 57.862 57.862 57.469 0.393 RESID 163 (Y): CB 39.659 39.659 41.461 -1.802 RESID 163 (Y): H 8.122 8.122 8.654 -0.532 RESID 164 (L): N 120.437 120.437 120.754 -0.317 RESID 164 (L): HA 6.000 6.000 4.971 1.029 RESID 164 (L): C 172.597 172.597 174.560 -1.963 RESID 164 (L): CA 52.695 52.695 54.494 -1.799 RESID 164 (L): CB 46.992 46.992 46.604 0.388 RESID 164 (L): H 8.813 8.813 9.520 -0.707 RESID 165 (R): N 122.353 122.353 126.674 -4.321 RESID 165 (R): HA 5.054 5.054 4.931 0.123 RESID 165 (R): C 173.555 173.555 174.089 -0.534 RESID 165 (R): CA 55.242 55.242 55.274 -0.032 RESID 165 (R): CB 31.586 31.586 32.182 -0.596 RESID 165 (R): H 8.686 8.686 8.452 0.234 RESID 167 (P): C 174.132 174.132 177.056 -2.924 RESID 167 (P): CA 63.273 63.273 63.158 0.115 RESID 167 (P): CB 32.252 32.252 31.811 0.440 RESID 168 (A): N 125.486 125.486 128.624 -3.138 RESID 168 (A): HA 3.884 3.884 3.932 -0.048 RESID 168 (A): C 173.681 173.681 178.618 -4.937 RESID 168 (A): CA 54.670 54.670 54.835 -0.165 RESID 168 (A): CB 19.061 19.061 18.476 0.585 RESID 168 (A): H 8.532 8.532 8.544 -0.012 RESID 169 (A): N 114.049 114.049 119.145 -5.096 RESID 169 (A): HA 3.921 3.921 4.251 -0.330 RESID 169 (A): C 173.817 173.817 177.654 -3.837 RESID 169 (A): CA 52.201 52.201 52.599 -0.398 RESID 169 (A): CB 19.175 19.175 18.691 0.484 RESID 169 (A): H 7.850 7.850 8.164 -0.314 RESID 170 (M): N 117.453 117.453 119.626 -2.173 RESID 170 (M): HA 3.132 3.132 4.406 -1.274 RESID 170 (M): C 171.931 171.931 175.467 -3.536 RESID 170 (M): CA 57.039 57.039 54.883 2.156 RESID 170 (M): CB 33.494 33.494 34.160 -0.666 RESID 170 (M): H 7.336 7.336 7.423 -0.087 RESID 171 (T): N 112.924 112.924 113.836 -0.912 RESID 171 (T): C 174.458 174.458 176.403 -1.945 RESID 171 (T): CA 60.449 60.449 59.484 0.965 RESID 171 (T): CB 73.914 73.914 71.887 2.027 RESID 171 (T): H 8.158 8.158 9.029 -0.871 RESID 172 (V): N 121.351 121.351 121.817 -0.466 RESID 172 (V): HA 3.367 3.367 3.521 -0.154 RESID 172 (V): C 174.646 174.646 177.446 -2.800 RESID 172 (V): CA 66.934 66.934 67.416 -0.482 RESID 172 (V): CB 31.002 31.002 31.633 -0.631 RESID 172 (V): H 8.427 8.427 8.690 -0.263 RESID 173 (M): N 119.770 119.770 119.497 0.273 RESID 173 (M): HA 4.716 4.716 3.875 0.841 RESID 173 (M): C 175.761 175.761 177.799 -2.038 RESID 173 (M): CA 59.579 59.579 59.389 0.190 RESID 173 (M): H 8.274 8.274 7.849 0.425 RESID 174 (H): N 118.083 118.083 117.725 0.358 RESID 174 (H): C 175.143 175.143 178.058 -2.915 RESID 174 (H): CA 62.053 62.053 59.673 2.380 RESID 174 (H): CB 31.273 31.273 29.695 1.578 RESID 174 (H): H 7.546 7.546 7.430 0.116 RESID 175 (L): N 120.035 120.035 120.053 -0.018 RESID 175 (L): HA 3.972 3.972 4.013 -0.041 RESID 175 (L): C 175.707 175.707 178.518 -2.811 RESID 175 (L): CA 57.665 57.665 58.193 -0.528 RESID 175 (L): CB 41.947 41.947 41.671 0.276 RESID 175 (L): H 8.087 8.087 8.118 -0.031 RESID 176 (R): N 119.522 119.522 119.864 -0.342 RESID 176 (R): HA 3.995 3.995 3.899 0.096 RESID 176 (R): C 175.173 175.173 178.218 -3.045 RESID 176 (R): CA 61.000 61.000 60.042 0.958 RESID 176 (R): CB 29.818 29.818 29.988 -0.171 RESID 176 (R): H 8.862 8.862 8.779 0.083 RESID 177 (K): N 118.824 118.824 117.749 1.075 RESID 177 (K): C 176.972 176.972 178.332 -1.360 RESID 177 (K): CA 60.238 60.238 59.747 0.491 RESID 177 (K): H 7.871 7.871 7.885 -0.014 RESID 178 (F): N 120.229 120.229 120.978 -0.749 RESID 178 (F): HA 4.563 4.563 4.340 0.223 RESID 178 (F): C 173.298 173.298 176.518 -3.220 RESID 178 (F): CA 60.877 60.877 61.153 -0.276 RESID 178 (F): CB 38.358 38.358 39.138 -0.780 RESID 178 (F): H 8.225 8.225 7.427 0.798 RESID 179 (L): N 116.477 116.477 121.518 -5.041 RESID 179 (L): HA 3.187 3.187 3.376 -0.189 RESID 179 (L): C 175.555 175.555 178.452 -2.897 RESID 179 (L): CA 57.350 57.350 58.617 -1.267 RESID 179 (L): CB 40.749 40.749 41.065 -0.316 RESID 179 (L): H 8.278 8.278 8.820 -0.542 RESID 180 (R): N 117.566 117.566 118.930 -1.364 RESID 180 (R): C 175.397 175.397 178.633 -3.236 RESID 180 (R): CA 60.099 60.099 59.814 0.285 RESID 180 (R): CB 29.593 29.593 30.005 -0.412 RESID 180 (R): H 8.313 8.313 8.659 -0.346 RESID 181 (S): N 111.700 111.700 114.139 -2.439 RESID 181 (S): HA 4.308 4.308 4.158 0.150 RESID 181 (S): C 173.386 173.386 176.741 -3.355 RESID 181 (S): CA 60.568 60.568 61.110 -0.542 RESID 181 (S): CB 63.358 63.358 62.689 0.669 RESID 181 (S): H 7.459 7.459 7.968 -0.509 RESID 182 (K): N 120.559 120.559 123.811 -3.252 RESID 182 (K): HA 4.023 4.023 3.772 0.251 RESID 182 (K): C 174.415 174.415 178.527 -4.112 RESID 182 (K): CA 56.469 56.469 58.151 -1.682 RESID 182 (K): CB 31.555 31.555 31.619 -0.064 RESID 182 (K): H 7.874 7.874 8.078 -0.204 RESID 183 (M): N 114.521 114.521 114.241 0.280 RESID 183 (M): HA 4.367 4.367 4.513 -0.146 RESID 183 (M): C 171.827 171.827 175.548 -3.721 RESID 183 (M): CA 54.994 54.994 53.560 1.434 RESID 183 (M): CB 33.545 33.545 31.959 1.586 RESID 183 (M): H 7.544 7.544 7.950 -0.406 RESID 184 (D): N 120.895 120.895 119.517 1.378 RESID 184 (D): HA 4.457 4.457 4.277 0.180 RESID 184 (D): C 172.168 172.168 175.263 -3.095 RESID 184 (D): CA 54.302 54.302 55.164 -0.862 RESID 184 (D): CB 39.505 39.505 39.681 -0.176 RESID 184 (D): H 7.818 7.818 7.707 0.111 RESID 185 (I): N 118.841 118.841 120.451 -1.610 RESID 185 (I): HA 4.376 4.376 4.506 -0.130 RESID 185 (I): C 172.091 172.091 174.498 -2.407 RESID 185 (I): CA 57.666 57.666 58.935 -1.269 RESID 185 (I): CB 38.908 38.908 39.135 -0.227 RESID 185 (I): H 7.613 7.613 8.336 -0.723 RESID 187 (N): C 172.673 172.673 176.867 -4.194 RESID 187 (N): CA 55.536 55.536 54.732 0.804 RESID 187 (N): CB 37.925 37.925 37.955 -0.030 RESID 188 (T): N 123.644 123.644 115.040 8.604 RESID 188 (T): HA 4.508 4.508 3.982 0.526 RESID 188 (T): C 171.522 171.522 173.584 -2.062 RESID 188 (T): CA 62.363 62.363 64.870 -2.507 RESID 188 (T): CB 68.582 68.582 68.992 -0.410 RESID 188 (T): H 7.279 7.279 8.076 -0.797 RESID 189 (F): N 121.144 121.144 118.323 2.821 RESID 189 (F): HA 5.080 5.080 5.268 -0.188 RESID 189 (F): C 172.260 172.260 174.300 -2.040 RESID 189 (F): CA 56.610 56.610 56.816 -0.206 RESID 189 (F): CB 40.834 40.834 42.953 -2.119 RESID 189 (F): H 8.097 8.097 8.257 -0.160 RESID 190 (Q): N 120.566 120.566 120.043 0.523 RESID 190 (Q): HA 4.622 4.622 4.799 -0.177 RESID 190 (Q): C 171.540 171.540 174.717 -3.177 RESID 190 (Q): CA 54.152 54.152 54.806 -0.654 RESID 190 (Q): CB 31.691 31.691 31.404 0.287 RESID 190 (Q): H 9.314 9.314 9.431 -0.117 RESID 191 (I): N 122.333 122.333 122.448 -0.115 RESID 191 (I): HA 4.997 4.997 5.116 -0.119 RESID 191 (I): C 172.906 172.906 175.394 -2.488 RESID 191 (I): CA 59.643 59.643 58.080 1.563 RESID 191 (I): H 8.624 8.624 8.469 0.155 RESID 192 (D): N 126.308 126.308 129.361 -3.053 RESID 192 (D): HA 5.032 5.032 4.965 0.067 RESID 192 (D): C 172.063 172.063 175.197 -3.134 RESID 192 (D): CA 52.993 52.993 53.064 -0.071 RESID 192 (D): CB 43.177 43.177 42.124 1.052 RESID 192 (D): H 8.843 8.843 8.687 0.156 RESID 193 (V): N 123.579 123.579 124.903 -1.324 RESID 193 (V): HA 4.705 4.705 4.574 0.131 RESID 193 (V): C 171.710 171.710 175.150 -3.440 RESID 193 (V): CA 61.806 61.806 62.324 -0.518 RESID 193 (V): CB 32.648 32.648 32.270 0.378 RESID 193 (V): H 8.972 8.972 8.479 0.493 RESID 194 (M): N 124.621 124.621 123.537 1.084 RESID 194 (M): HA 5.051 5.051 5.156 -0.105 RESID 194 (M): C 171.699 171.699 175.610 -3.911 RESID 194 (M): CA 54.275 54.275 54.362 -0.087 RESID 194 (M): H 9.351 9.351 8.721 0.630 RESID 199 (P): C 174.141 174.141 176.495 -2.354 RESID 199 (P): CA 62.910 62.910 62.585 0.325 RESID 199 (P): CB 31.984 31.984 32.454 -0.470 RESID 200 (L): N 124.333 124.333 119.427 4.906 RESID 200 (L): C 173.978 173.978 176.030 -2.052 RESID 200 (L): CA 55.005 55.005 53.352 1.653 RESID 200 (L): H 8.946 8.946 7.891 1.055 RESID 201 (K): N 119.490 119.490 120.184 -0.694 RESID 201 (K): C 173.812 173.812 177.143 -3.331 RESID 201 (K): CA 55.172 55.172 54.966 0.206 RESID 201 (K): H 6.156 6.156 7.542 -1.386 RESID 202 (D): N 118.769 118.769 122.799 -4.030 RESID 202 (D): C 173.325 173.325 177.259 -3.934 RESID 202 (D): CA 57.083 57.083 56.693 0.390 RESID 202 (D): CB 42.097 42.097 39.854 2.243 RESID 202 (D): H 8.323 8.323 8.787 -0.464 RESID 203 (Y): N 123.912 123.912 114.489 9.423 RESID 203 (Y): HA 4.677 4.677 4.369 0.308 RESID 203 (Y): C 173.865 173.865 175.390 -1.525 RESID 203 (Y): CA 55.428 55.428 57.791 -2.363 RESID 203 (Y): CB 37.311 37.311 37.955 -0.644 RESID 203 (Y): H 6.415 6.415 7.403 -0.988 RESID 204 (Y): N 121.987 121.987 120.705 1.282 RESID 204 (Y): HA 4.325 4.325 4.480 -0.155 RESID 204 (Y): C 174.129 174.129 176.560 -2.431 RESID 204 (Y): CA 55.694 55.694 57.485 -1.791 RESID 204 (Y): CB 37.095 37.095 36.739 0.356 RESID 204 (Y): H 7.017 7.017 7.004 0.013 RESID 205 (T): N 112.182 112.182 116.572 -4.390 RESID 205 (T): C 173.922 173.922 176.250 -2.328 RESID 205 (T): CA 60.143 60.143 61.170 -1.028 RESID 205 (T): CB 71.736 71.736 70.448 1.288 RESID 205 (T): H 9.295 9.295 9.252 0.043 RESID 206 (L): C 176.059 176.059 178.791 -2.732 RESID 206 (L): CA 58.235 58.235 58.836 -0.601 RESID 206 (L): CB 41.167 41.167 41.884 -0.717 RESID 207 (M): N 116.945 116.945 118.251 -1.306 RESID 207 (M): HA 4.014 4.014 3.927 0.087 RESID 207 (M): C 174.892 174.892 178.175 -3.283 RESID 207 (M): CA 58.351 58.351 59.690 -1.339 RESID 207 (M): CB 32.856 32.856 31.897 0.959 RESID 207 (M): H 7.906 7.906 8.004 -0.098 RESID 208 (D): N 119.614 119.614 120.159 -0.545 RESID 208 (D): HA 4.124 4.124 4.297 -0.173 RESID 208 (D): C 175.552 175.552 178.758 -3.206 RESID 208 (D): CA 58.021 58.021 57.418 0.603 RESID 208 (D): CB 40.463 40.463 39.908 0.555 RESID 208 (D): H 8.028 8.028 8.183 -0.155 RESID 209 (I): N 118.640 118.640 119.940 -1.300 RESID 209 (I): HA 3.404 3.404 3.589 -0.185 RESID 209 (I): C 174.173 174.173 177.715 -3.542 RESID 209 (I): CA 64.926 64.926 65.359 -0.433 RESID 209 (I): CB 37.446 37.446 37.618 -0.173 RESID 209 (I): H 7.881 7.881 8.039 -0.158 RESID 210 (A): N 119.732 119.732 122.736 -3.004 RESID 210 (A): HA 4.100 4.100 4.053 0.047 RESID 210 (A): C 176.500 176.500 179.617 -3.117 RESID 210 (A): CA 55.106 55.106 55.195 -0.089 RESID 210 (A): CB 18.765 18.765 18.115 0.650 RESID 210 (A): H 8.095 8.095 8.042 0.053 RESID 211 (Y): N 116.591 116.591 119.987 -3.396 RESID 211 (Y): HA 4.451 4.451 4.198 0.253 RESID 211 (Y): C 176.207 176.207 178.253 -2.046 RESID 211 (Y): CA 60.611 60.611 61.837 -1.226 RESID 211 (Y): CB 38.703 38.703 38.716 -0.013 RESID 211 (Y): H 7.975 7.975 8.422 -0.447 RESID 212 (I): N 121.945 121.945 120.062 1.883 RESID 212 (I): HA 3.301 3.301 3.433 -0.132 RESID 212 (I): C 174.863 174.863 176.966 -2.103 RESID 212 (I): CA 65.063 65.063 64.796 0.267 RESID 212 (I): CB 38.612 38.612 37.881 0.731 RESID 212 (I): H 8.939 8.939 8.708 0.231 RESID 213 (Y): N 114.636 114.636 115.730 -1.094 RESID 213 (Y): HA 4.402 4.402 4.414 -0.012 RESID 213 (Y): C 172.046 172.046 175.456 -3.410 RESID 213 (Y): CA 58.603 58.603 57.627 0.976 RESID 213 (Y): CB 36.358 36.358 37.677 -1.319 RESID 213 (Y): H 7.689 7.689 8.151 -0.462 RESID 214 (T): N 114.063 114.063 114.530 -0.467 RESID 214 (T): HA 3.746 3.746 3.879 -0.133 RESID 214 (T): C 171.109 171.109 174.071 -2.962 RESID 214 (T): CA 62.092 62.092 63.117 -1.024 RESID 214 (T): CB 68.076 68.076 67.543 0.533 RESID 214 (T): H 7.401 7.401 7.522 -0.121 RESID 215 (W): N 122.261 122.261 121.942 0.319 RESID 215 (W): HA 4.943 4.943 4.541 0.402 RESID 215 (W): C 174.798 174.798 176.292 -1.494 RESID 215 (W): CA 57.240 57.240 58.417 -1.177 RESID 215 (W): CB 29.181 29.181 30.224 -1.043 RESID 215 (W): H 8.708 8.708 7.680 1.028 RESID 217 (R): C 171.332 171.332 174.384 -3.052 RESID 217 (R): CA 58.183 58.183 55.426 2.757 RESID 218 (N): N 115.764 115.764 118.016 -2.252 RESID 218 (N): C 171.914 171.914 174.986 -3.072 RESID 218 (N): CA 53.236 53.236 52.124 1.112 RESID 218 (N): CB 37.782 37.782 38.009 -0.227 RESID 218 (N): H 8.391 8.391 7.496 0.895 RESID 219 (G): N 124.764 124.764 113.568 11.196 RESID 219 (G): C 176.892 176.892 172.319 4.573 RESID 219 (G): CA 44.227 44.227 44.380 -0.153 RESID 219 (G): H 7.861 7.861 7.986 -0.125 RESID 220 (P): CA 63.087 63.087 62.451 0.636 RESID 221 (L): N 114.840 114.840 122.866 -8.026 RESID 221 (L): HA 3.850 3.850 4.111 -0.261 RESID 221 (L): CA 53.397 53.397 52.295 1.102 RESID 221 (L): H 8.807 8.807 7.897 0.910 RESID 222 (P): C 173.008 173.008 175.845 -2.837 RESID 222 (P): CA 62.281 62.281 61.786 0.494 RESID 223 (L): N 122.247 122.247 125.564 -3.317 RESID 223 (L): HA 5.058 5.058 5.069 -0.011 RESID 223 (L): C 174.404 174.404 176.414 -2.010 RESID 223 (L): CA 52.670 52.670 53.511 -0.841 RESID 223 (L): CB 44.985 44.985 44.583 0.402 RESID 223 (L): H 8.647 8.647 8.805 -0.158 RESID 224 (K): N 119.916 119.916 119.261 0.655 RESID 224 (K): HA 5.788 5.788 5.913 -0.125 RESID 224 (K): C 172.481 172.481 175.602 -3.121 RESID 224 (K): CA 54.000 54.000 53.873 0.127 RESID 224 (K): H 8.914 8.914 8.933 -0.019 RESID 225 (Y): N 116.282 116.282 116.929 -0.647 RESID 225 (Y): HA 5.924 5.924 5.817 0.107 RESID 225 (Y): C 178.853 178.853 172.882 5.971 RESID 225 (Y): CA 55.752 55.752 56.108 -0.356 RESID 225 (Y): CB 41.837 41.837 42.752 -0.915 RESID 225 (Y): H 8.548 8.548 8.313 0.235 RESID 226 (R): N 117.323 117.323 120.484 -3.161 RESID 226 (R): HA 4.808 4.808 4.289 0.519 RESID 226 (R): C 171.322 171.322 173.473 -2.151 RESID 226 (R): CA 53.931 53.931 55.571 -1.640 RESID 226 (R): H 8.700 8.700 8.525 0.175 RESID 227 (V): N 121.121 121.121 117.714 3.407 RESID 227 (V): HA 5.232 5.232 5.668 -0.436 RESID 227 (V): C 177.885 177.885 175.122 2.763 RESID 227 (V): CA 60.325 60.325 59.459 0.866 RESID 227 (V): CB 33.767 33.767 35.199 -1.432 RESID 227 (V): H 8.481 8.481 8.484 -0.003 RESID 228 (R): N 123.851 123.851 124.556 -0.705 RESID 228 (R): CA 52.965 52.965 52.504 0.461 RESID 228 (R): H 9.015 9.015 9.104 -0.089 RESID 229 (P): C 174.052 174.052 176.453 -2.401 RESID 229 (P): CA 63.012 63.012 62.671 0.341 RESID 229 (P): CB 32.009 32.009 31.965 0.044 RESID 230 (T): N 115.722 115.722 117.146 -1.424 RESID 230 (T): HA 4.236 4.236 4.478 -0.242 RESID 230 (T): C 171.693 171.693 174.021 -2.328 RESID 230 (T): CA 62.551 62.551 61.360 1.191 RESID 230 (T): CB 69.865 69.865 70.488 -0.623 RESID 230 (T): H 8.073 8.073 8.076 -0.003 N HA C CA CB H RESID 33 (I): 1.284 0.316 -2.345 0.974 0.311 0.119 RESID 34 (L): -15.821 -0.119 -2.870 0.280 -1.504 0.222 RESID 35 (T): 0.637 0.374 6.532 -0.179 0.963 -0.136 RESID 36 (H): 0.783 0.005 -2.566 -1.327 0.200 0.026 RESID 37 (V): -0.833 0.870 -1.970 -0.868 1.158 0.228 RESID 38 (I): -10.627 -0.195 -3.040 -0.616 -6.988 1.033 RESID 39 (E): -0.812 ----- -4.503 -0.825 -2.559 0.214 RESID 40 (G): 7.253 ----- -2.453 -0.050 ----- -1.147 RESID 41 (F): 2.404 -0.007 -2.195 0.618 -1.985 0.335 RESID 42 (V): 0.382 0.354 -2.292 0.083 -0.578 0.654 RESID 43 (I): 1.454 0.023 -1.644 -0.442 0.567 0.325 RESID 44 (Q): ----- ----- -3.088 -0.483 ----- ----- RESID 45 (E): -0.508 -0.533 -3.231 -0.034 0.199 0.434 RESID 46 (G): -0.060 ----- 6.292 -1.968 ----- 0.113 RESID 47 (A): 0.056 0.010 -2.264 0.101 0.601 0.756 RESID 48 (E): -5.155 -0.097 4.247 -2.312 0.954 -0.964 RESID 51 (P): ----- ----- -2.791 -0.381 0.413 ----- RESID 52 (V): 0.032 -0.124 -1.869 0.842 -1.036 0.608 RESID 53 (G): -2.913 ----- -2.435 0.492 ----- -0.101 RESID 54 (R): -1.864 -0.124 -2.371 0.210 0.089 -0.036 RESID 55 (S): -4.253 -0.074 -2.846 0.992 -0.406 -0.065 RESID 56 (S): 1.058 0.071 -1.793 -0.323 1.846 -0.145 RESID 57 (L): -4.238 -0.215 -0.942 1.356 0.476 -0.022 RESID 58 (L): 3.046 -0.620 -1.060 1.094 -2.268 0.266 RESID 59 (V): 1.822 -0.524 -2.929 2.267 -2.369 -0.198 RESID 60 (G): 1.624 ----- -3.731 -1.264 ----- -0.437 RESID 61 (N): 1.237 -0.027 -1.774 0.584 0.613 0.181 RESID 62 (L): -0.677 -0.153 -1.677 0.184 -0.612 0.723 RESID 63 (K): -5.407 0.057 -2.276 0.276 -0.151 -0.146 RESID 122 (K): 0.906 0.208 -3.885 -1.543 0.113 0.093 RESID 123 (R): 4.498 0.109 -3.219 -0.248 -0.098 0.840 RESID 124 (I): 5.999 -0.187 -2.931 0.648 -0.176 0.795 RESID 125 (I): 1.986 0.193 -4.650 -0.870 0.453 0.134 RESID 126 (T): -1.822 0.524 -3.080 -3.480 1.677 -0.248 RESID 127 (D): 1.304 ----- -2.632 1.413 1.140 0.185 RESID 128 (D): -1.317 0.018 -1.812 -0.119 0.604 0.300 RESID 129 (E): 0.347 -0.229 -2.046 2.072 -1.539 -0.077 RESID 130 (I): 0.200 -0.120 -2.292 -0.397 0.352 -0.322 RESID 131 (I): -1.380 -0.004 -2.776 -0.838 -1.865 0.121 RESID 132 (S): -2.948 0.065 6.534 -0.888 0.415 -1.131 RESID 133 (L): 5.563 0.193 -0.359 0.089 1.347 0.542 RESID 134 (S): 5.632 0.291 6.339 0.658 1.621 0.642 RESID 135 (I): -3.611 0.060 -2.170 -1.969 -0.153 0.156 RESID 136 (E): -1.728 -0.175 -3.304 0.180 0.335 -0.945 RESID 137 (F): 3.413 -0.015 -2.603 -1.417 0.541 -0.226 RESID 138 (F): -15.844 0.236 4.067 -1.624 0.221 0.080 RESID 139 (D): 0.402 -0.237 -3.939 -1.163 2.712 -0.272 RESID 140 (Q): 4.902 -0.408 -4.351 -1.188 0.522 0.557 RESID 141 (N): -1.630 -0.015 -3.057 -0.870 0.359 0.386 RESID 142 (R): 1.645 -0.418 -1.379 2.219 0.338 0.112 RESID 143 (L): 3.401 0.245 -1.117 -0.247 2.852 -0.155 RESID 144 (D): 7.345 0.136 -1.976 -1.328 1.594 -0.087 RESID 145 (R): 2.034 -0.213 -2.007 1.540 -1.407 0.328 RESID 146 (K): -1.251 0.102 -3.273 0.554 0.092 -0.377 RESID 147 (V): -7.015 0.415 -3.844 -3.686 0.900 -0.750 RESID 148 (N): 6.092 0.115 -4.451 -2.500 0.805 -0.159 RESID 149 (K): 3.375 0.254 -4.711 -2.059 0.493 0.980 RESID 150 (D): 1.826 0.023 -3.222 -1.415 -0.467 0.452 RESID 151 (K): 0.905 -0.290 -0.661 1.484 -0.748 0.007 RESID 152 (E): -7.411 -0.239 -2.081 -0.422 0.023 -0.316 RESID 153 (K): -5.380 -0.359 -3.621 1.563 -1.334 -0.693 RESID 154 (S): -3.611 0.129 -3.390 -1.736 1.180 -0.646 RESID 155 (K): 2.207 0.152 -2.527 -0.497 0.374 0.354 RESID 156 (E): 5.021 0.301 -1.710 -0.884 2.506 0.477 RESID 157 (E): 5.177 -0.118 -1.699 0.762 -0.103 0.044 RESID 158 (V): -1.086 0.115 -2.201 -0.232 2.568 -0.042 RESID 159 (N): -2.352 -0.123 -2.248 0.377 -0.734 0.458 RESID 160 (D): -3.111 0.068 -2.531 0.527 1.702 -0.279 RESID 161 (K): 1.207 0.262 -3.998 1.469 -0.409 -0.252 RESID 162 (R): ----- ----- -3.633 -0.562 ----- ----- RESID 163 (Y): 0.989 -1.034 -2.696 0.393 -1.802 -0.532 RESID 164 (L): -0.317 1.029 -1.963 -1.799 0.388 -0.707 RESID 165 (R): -4.321 0.123 -0.534 -0.032 -0.596 0.234 RESID 167 (P): ----- ----- -2.924 0.115 0.440 ----- RESID 168 (A): -3.138 -0.048 -4.937 -0.165 0.585 -0.012 RESID 169 (A): -5.096 -0.330 -3.837 -0.398 0.484 -0.314 RESID 170 (M): -2.173 -1.274 -3.536 2.156 -0.666 -0.087 RESID 171 (T): -0.912 ----- -1.945 0.965 2.027 -0.871 RESID 172 (V): -0.466 -0.154 -2.800 -0.482 -0.631 -0.263 RESID 173 (M): 0.273 0.841 -2.038 0.190 ----- 0.425 RESID 174 (H): 0.358 ----- -2.915 2.380 1.578 0.116 RESID 175 (L): -0.018 -0.041 -2.811 -0.528 0.276 -0.031 RESID 176 (R): -0.342 0.096 -3.045 0.958 -0.171 0.083 RESID 177 (K): 1.075 ----- -1.360 0.491 ----- -0.014 RESID 178 (F): -0.749 0.223 -3.220 -0.276 -0.780 0.798 RESID 179 (L): -5.041 -0.189 -2.897 -1.267 -0.316 -0.542 RESID 180 (R): -1.364 ----- -3.236 0.285 -0.412 -0.346 RESID 181 (S): -2.439 0.150 -3.355 -0.542 0.669 -0.509 RESID 182 (K): -3.252 0.251 -4.112 -1.682 -0.064 -0.204 RESID 183 (M): 0.280 -0.146 -3.721 1.434 1.586 -0.406 RESID 184 (D): 1.378 0.180 -3.095 -0.862 -0.176 0.111 RESID 185 (I): -1.610 -0.130 -2.407 -1.269 -0.227 -0.723 RESID 187 (N): ----- ----- -4.194 0.804 -0.030 ----- RESID 188 (T): 8.604 0.526 -2.062 -2.507 -0.410 -0.797 RESID 189 (F): 2.821 -0.188 -2.040 -0.206 -2.119 -0.160 RESID 190 (Q): 0.523 -0.177 -3.177 -0.654 0.287 -0.117 RESID 191 (I): -0.115 -0.119 -2.488 1.563 ----- 0.155 RESID 192 (D): -3.053 0.067 -3.134 -0.071 1.052 0.156 RESID 193 (V): -1.324 0.131 -3.440 -0.518 0.378 0.493 RESID 194 (M): 1.084 -0.105 -3.911 -0.087 ----- 0.630 RESID 199 (P): ----- ----- -2.354 0.325 -0.470 ----- RESID 200 (L): 4.906 ----- -2.052 1.653 ----- 1.055 RESID 201 (K): -0.694 ----- -3.331 0.206 ----- -1.386 RESID 202 (D): -4.030 ----- -3.934 0.390 2.243 -0.464 RESID 203 (Y): 9.423 0.308 -1.525 -2.363 -0.644 -0.988 RESID 204 (Y): 1.282 -0.155 -2.431 -1.791 0.356 0.013 RESID 205 (T): -4.390 ----- -2.328 -1.028 1.288 0.043 RESID 206 (L): ----- ----- -2.732 -0.601 -0.717 ----- RESID 207 (M): -1.306 0.087 -3.283 -1.339 0.959 -0.098 RESID 208 (D): -0.545 -0.173 -3.206 0.603 0.555 -0.155 RESID 209 (I): -1.300 -0.185 -3.542 -0.433 -0.173 -0.158 RESID 210 (A): -3.004 0.047 -3.117 -0.089 0.650 0.053 RESID 211 (Y): -3.396 0.253 -2.046 -1.226 -0.013 -0.447 RESID 212 (I): 1.883 -0.132 -2.103 0.267 0.731 0.231 RESID 213 (Y): -1.094 -0.012 -3.410 0.976 -1.319 -0.462 RESID 214 (T): -0.467 -0.133 -2.962 -1.024 0.533 -0.121 RESID 215 (W): 0.319 0.402 -1.494 -1.177 -1.043 1.028 RESID 217 (R): ----- ----- -3.052 2.757 ----- ----- RESID 218 (N): -2.252 ----- -3.072 1.112 -0.227 0.895 RESID 219 (G): 11.196 ----- 4.573 -0.153 ----- -0.125 RESID 220 (P): ----- ----- ----- 0.636 ----- ----- RESID 221 (L): -8.026 -0.261 ----- 1.102 ----- 0.910 RESID 222 (P): ----- ----- -2.837 0.494 ----- ----- RESID 223 (L): -3.317 -0.011 -2.010 -0.841 0.402 -0.158 RESID 224 (K): 0.655 -0.125 -3.121 0.127 ----- -0.019 RESID 225 (Y): -0.647 0.107 5.971 -0.356 -0.915 0.235 RESID 226 (R): -3.161 0.519 -2.151 -1.640 ----- 0.175 RESID 227 (V): 3.407 -0.436 2.763 0.866 -1.432 -0.003 RESID 228 (R): -0.705 ----- ----- 0.461 ----- -0.089 RESID 229 (P): ----- ----- -2.401 0.341 0.044 ----- RESID 230 (T): -1.424 -0.242 -2.328 1.191 -0.623 -0.003 DATA CS_STAT_INFO N RMS: 4.026 ppm Count: 121 Average Difference: 0.338 +/- 4.029 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 104 Average Difference: 0.002 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 3.100 ppm Count: 129 Average Difference: 2.153 +/- 2.239 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 132 Average Difference: 0.143 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 112 Average Difference: -0.097 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 121 Average Difference: -0.004 +/- 0.484 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 121.077 0.221 RESID 32 (Q): HA 4.377 4.377 4.496 -0.119 RESID 32 (Q): C 172.890 172.890 175.389 -2.499 RESID 32 (Q): CA 55.993 55.993 55.589 0.404 RESID 32 (Q): CB 29.849 29.849 27.142 2.707 RESID 32 (Q): H 8.505 8.505 8.629 -0.124 RESID 33 (I): N 122.786 122.786 122.385 0.401 RESID 33 (I): HA 4.788 4.788 4.492 0.296 RESID 33 (I): C 173.194 173.194 175.122 -1.928 RESID 33 (I): CA 60.032 60.032 60.610 -0.578 RESID 33 (I): CB 38.885 38.885 39.777 -0.892 RESID 33 (I): H 8.161 8.161 8.173 -0.012 RESID 34 (L): N 112.004 112.004 129.124 -17.120 RESID 34 (L): HA 4.680 4.680 4.916 -0.236 RESID 34 (L): C 173.224 173.224 175.053 -1.829 RESID 34 (L): CA 53.839 53.839 53.310 0.529 RESID 34 (L): CB 44.080 44.080 46.869 -2.789 RESID 34 (L): H 9.039 9.039 9.005 0.034 RESID 35 (T): N 117.414 117.414 121.032 -3.618 RESID 35 (T): HA 5.004 5.004 4.767 0.237 RESID 35 (T): C 180.434 180.434 173.547 6.887 RESID 35 (T): CA 62.229 62.229 62.402 -0.173 RESID 35 (T): CB 70.479 70.479 69.191 1.288 RESID 35 (T): H 8.286 8.286 8.369 -0.083 RESID 36 (H): N 125.760 125.760 126.011 -0.251 RESID 36 (H): HA 5.006 5.006 5.000 0.005 RESID 36 (H): C 171.018 171.018 173.102 -2.084 RESID 36 (H): CA 54.205 54.205 55.031 -0.826 RESID 36 (H): CB 34.594 34.594 35.028 -0.434 RESID 36 (H): H 9.181 9.181 9.016 0.165 RESID 37 (V): N 121.504 121.504 122.847 -1.343 RESID 37 (V): HA 5.039 5.039 4.145 0.894 RESID 37 (V): C 173.336 173.336 175.367 -2.031 RESID 37 (V): CA 61.320 61.320 62.533 -1.213 RESID 37 (V): CB 33.434 33.434 32.051 1.383 RESID 37 (V): H 8.694 8.694 8.592 0.102 RESID 38 (I): N 111.643 111.643 122.289 -10.646 RESID 38 (I): HA 4.558 4.558 4.706 -0.148 RESID 38 (I): C 171.603 171.603 174.558 -2.955 RESID 38 (I): CA 58.193 58.193 58.722 -0.529 RESID 38 (I): CB 34.552 34.552 41.556 -7.004 RESID 38 (I): H 9.079 9.079 8.063 1.016 RESID 39 (E): N 125.036 125.036 125.331 -0.295 RESID 39 (E): C 172.668 172.668 176.975 -4.307 RESID 39 (E): CA 57.321 57.321 57.965 -0.644 RESID 39 (E): CB 27.648 27.648 30.001 -2.353 RESID 39 (E): H 9.249 9.249 8.793 0.456 RESID 40 (G): N 119.870 119.870 112.338 7.532 RESID 40 (G): C 171.221 171.221 173.656 -2.435 RESID 40 (G): CA 45.098 45.098 45.135 -0.037 RESID 40 (G): H 7.758 7.758 8.834 -1.076 RESID 41 (F): N 120.695 120.695 117.878 2.817 RESID 41 (F): HA 4.637 4.637 4.640 -0.003 RESID 41 (F): C 171.407 171.407 173.592 -2.185 RESID 41 (F): CA 57.729 57.729 57.340 0.389 RESID 41 (F): CB 39.975 39.975 41.890 -1.915 RESID 41 (F): H 8.261 8.261 7.883 0.378 RESID 42 (V): N 123.787 123.787 122.404 1.383 RESID 42 (V): HA 4.573 4.573 4.265 0.308 RESID 42 (V): C 172.696 172.696 175.044 -2.348 RESID 42 (V): CA 62.089 62.089 62.021 0.068 RESID 42 (V): CB 31.790 31.790 32.404 -0.614 RESID 42 (V): H 8.413 8.413 7.733 0.680 RESID 43 (I): N 125.407 125.407 123.949 1.458 RESID 43 (I): HA 4.694 4.694 4.717 -0.023 RESID 43 (I): C 172.628 172.628 174.219 -1.591 RESID 43 (I): CA 59.100 59.100 59.549 -0.449 RESID 43 (I): CB 41.084 41.084 40.643 0.441 RESID 43 (I): H 9.105 9.105 8.730 0.375 RESID 44 (Q): C 171.672 171.672 174.639 -2.967 RESID 44 (Q): CA 54.045 54.045 54.454 -0.409 RESID 45 (E): N 122.954 122.954 123.028 -0.074 RESID 45 (E): HA 4.720 4.720 5.196 -0.476 RESID 45 (E): C 172.051 172.051 175.562 -3.511 RESID 45 (E): CA 54.192 54.192 54.087 0.106 RESID 45 (E): CB 33.970 33.970 33.828 0.142 RESID 45 (E): H 9.416 9.416 8.881 0.535 RESID 46 (G): N 112.293 112.293 112.885 -0.592 RESID 46 (G): C 179.548 179.548 172.530 7.018 RESID 46 (G): CA 44.639 44.639 45.845 -1.206 RESID 46 (G): H 9.171 9.171 9.042 0.129 RESID 47 (A): N 121.103 121.103 126.707 -5.604 RESID 47 (A): HA 4.686 4.686 4.529 0.157 RESID 47 (A): C 173.899 173.899 176.570 -2.671 RESID 47 (A): CA 52.453 52.453 51.623 0.829 RESID 47 (A): CB 20.089 20.089 18.125 1.964 RESID 47 (A): H 8.674 8.674 7.940 0.734 RESID 48 (E): N 116.354 116.354 126.072 -9.718 RESID 48 (E): HA 4.325 4.325 4.426 -0.101 RESID 48 (E): C 179.222 179.222 175.446 3.776 RESID 48 (E): CA 52.544 52.544 54.443 -1.899 RESID 48 (E): CB 30.588 30.588 30.452 0.136 RESID 48 (E): H 7.334 7.334 8.254 -0.920 RESID 51 (P): C 173.468 173.468 175.427 -1.959 RESID 51 (P): CA 63.282 63.282 62.416 0.866 RESID 51 (P): CB 32.479 32.479 30.278 2.201 RESID 52 (V): N 120.185 120.185 123.560 -3.375 RESID 52 (V): HA 4.198 4.198 4.164 0.034 RESID 52 (V): C 174.185 174.185 177.556 -3.371 RESID 52 (V): CA 62.465 62.465 62.679 -0.214 RESID 52 (V): CB 32.332 32.332 32.680 -0.348 RESID 52 (V): H 8.382 8.382 7.793 0.589 RESID 53 (G): N 111.987 111.987 117.146 -5.159 RESID 53 (G): C 171.018 171.018 174.254 -3.236 RESID 53 (G): CA 45.096 45.096 45.314 -0.218 RESID 53 (G): H 8.482 8.482 8.826 -0.344 RESID 54 (R): N 120.598 120.598 122.847 -2.249 RESID 54 (R): HA 4.374 4.374 4.479 -0.105 RESID 54 (R): C 173.702 173.702 176.478 -2.776 RESID 54 (R): CA 56.237 56.237 54.700 1.537 RESID 54 (R): CB 31.165 31.165 31.053 0.112 RESID 54 (R): H 8.354 8.354 8.173 0.181 RESID 55 (S): N 116.951 116.951 117.555 -0.604 RESID 55 (S): HA 4.487 4.487 4.415 0.072 RESID 55 (S): C 172.151 172.151 174.675 -2.524 RESID 55 (S): CA 58.603 58.603 58.406 0.197 RESID 55 (S): CB 64.023 64.023 62.497 1.526 RESID 55 (S): H 8.433 8.433 8.003 0.430 RESID 56 (S): N 118.366 118.366 121.005 -2.639 RESID 56 (S): HA 4.426 4.426 4.418 0.008 RESID 56 (S): C 171.790 171.790 175.595 -3.805 RESID 56 (S): CA 58.843 58.843 58.498 0.344 RESID 56 (S): CB 63.886 63.886 63.957 -0.071 RESID 56 (S): H 8.479 8.479 8.143 0.336 RESID 57 (L): N 123.132 123.132 128.747 -5.615 RESID 57 (L): HA 4.332 4.332 4.369 -0.037 RESID 57 (L): C 174.360 174.360 176.207 -1.847 RESID 57 (L): CA 55.644 55.644 54.221 1.423 RESID 57 (L): CB 42.248 42.248 40.198 2.050 RESID 57 (L): H 8.188 8.188 8.841 -0.653 RESID 58 (L): N 121.694 121.694 123.787 -2.093 RESID 58 (L): HA 4.269 4.269 4.390 -0.121 RESID 58 (L): C 174.447 174.447 177.786 -3.339 RESID 58 (L): CA 55.206 55.206 54.424 0.782 RESID 58 (L): CB 42.166 42.166 39.902 2.264 RESID 58 (L): H 8.048 8.048 8.342 -0.294 RESID 59 (V): N 119.344 119.344 119.576 -0.232 RESID 59 (V): HA 4.104 4.104 3.802 0.302 RESID 59 (V): C 173.731 173.731 176.661 -2.930 RESID 59 (V): CA 62.265 62.265 64.843 -2.578 RESID 59 (V): CB 32.578 32.578 31.474 1.104 RESID 59 (V): H 7.869 7.869 7.765 0.104 RESID 60 (G): N 111.310 111.310 106.760 4.550 RESID 60 (G): C 171.100 171.100 175.215 -4.115 RESID 60 (G): CA 45.423 45.423 46.241 -0.818 RESID 60 (G): H 8.366 8.366 8.521 -0.155 RESID 61 (N): N 118.457 118.457 117.032 1.425 RESID 61 (N): HA 4.731 4.731 4.824 -0.093 RESID 61 (N): C 172.567 172.567 175.363 -2.796 RESID 61 (N): CA 53.239 53.239 52.844 0.394 RESID 61 (N): CB 38.941 38.941 40.476 -1.535 RESID 61 (N): H 8.271 8.271 8.157 0.114 RESID 62 (L): N 122.057 122.057 121.952 0.105 RESID 62 (L): HA 4.338 4.338 4.325 0.013 RESID 62 (L): C 174.594 174.594 176.321 -1.727 RESID 62 (L): CA 54.709 54.709 54.487 0.222 RESID 62 (L): CB 42.355 42.355 42.880 -0.526 RESID 62 (L): H 8.214 8.214 7.499 0.715 RESID 63 (K): N 120.704 120.704 122.688 -1.984 RESID 63 (K): HA 4.320 4.320 4.145 0.175 RESID 63 (K): C 174.311 174.311 176.080 -1.769 RESID 63 (K): CA 56.465 56.465 57.339 -0.874 RESID 63 (K): CB 32.880 32.880 32.878 0.002 RESID 63 (K): H 8.235 8.235 8.541 -0.306 RESID 122 (K): N 121.246 121.246 117.206 4.040 RESID 122 (K): HA 4.329 4.329 3.902 0.427 RESID 122 (K): C 173.482 173.482 176.030 -2.548 RESID 122 (K): CA 56.356 56.356 56.912 -0.556 RESID 122 (K): CB 32.790 32.790 31.558 1.232 RESID 122 (K): H 8.210 8.210 8.595 -0.385 RESID 123 (R): N 121.492 121.492 122.004 -0.512 RESID 123 (R): HA 4.328 4.328 4.238 0.090 RESID 123 (R): C 173.274 173.274 176.451 -3.177 RESID 123 (R): CA 56.241 56.241 56.198 0.043 RESID 123 (R): CB 30.727 30.727 30.155 0.572 RESID 123 (R): H 8.268 8.268 7.863 0.405 RESID 124 (I): N 121.510 121.510 125.923 -4.413 RESID 124 (I): HA 4.177 4.177 4.089 0.088 RESID 124 (I): C 173.010 173.010 176.669 -3.659 RESID 124 (I): CA 60.899 60.899 60.950 -0.051 RESID 124 (I): CB 38.785 38.785 38.941 -0.156 RESID 124 (I): H 8.091 8.091 8.452 -0.361 RESID 125 (I): N 124.636 124.636 124.937 -0.301 RESID 125 (I): HA 4.351 4.351 4.140 0.211 RESID 125 (I): C 173.127 173.127 176.228 -3.101 RESID 125 (I): CA 60.493 60.493 61.347 -0.854 RESID 125 (I): CB 38.996 38.996 38.344 0.652 RESID 125 (I): H 8.164 8.164 8.190 -0.026 RESID 126 (T): N 117.235 117.235 118.361 -1.126 RESID 126 (T): HA 4.549 4.549 4.434 0.115 RESID 126 (T): C 172.203 172.203 174.543 -2.340 RESID 126 (T): CA 61.451 61.451 61.703 -0.252 RESID 126 (T): CB 70.441 70.441 69.457 0.984 RESID 126 (T): H 8.284 8.284 8.426 -0.142 RESID 127 (D): N 120.162 120.162 124.454 -4.292 RESID 127 (D): C 173.340 173.340 175.810 -2.470 RESID 127 (D): CA 55.894 55.894 53.242 2.652 RESID 127 (D): CB 41.182 41.182 40.892 0.290 RESID 127 (D): H 8.372 8.372 8.806 -0.434 RESID 128 (D): N 117.409 117.409 118.463 -1.054 RESID 128 (D): HA 4.655 4.655 4.521 0.134 RESID 128 (D): C 173.399 173.399 176.029 -2.630 RESID 128 (D): CA 54.063 54.063 53.794 0.269 RESID 128 (D): CB 41.032 41.032 40.404 0.628 RESID 128 (D): H 8.304 8.304 8.044 0.260 RESID 129 (E): N 120.471 120.471 120.584 -0.113 RESID 129 (E): HA 4.275 4.275 4.530 -0.255 RESID 129 (E): C 172.748 172.748 175.090 -2.342 RESID 129 (E): CA 57.283 57.283 55.047 2.236 RESID 129 (E): CB 30.685 30.685 32.261 -1.576 RESID 129 (E): H 7.921 7.921 7.752 0.169 RESID 130 (I): N 123.434 123.434 123.374 0.060 RESID 130 (I): HA 4.483 4.483 4.842 -0.359 RESID 130 (I): C 172.738 172.738 175.056 -2.318 RESID 130 (I): CA 59.035 59.035 59.414 -0.379 RESID 130 (I): CB 38.860 38.860 38.617 0.243 RESID 130 (I): H 8.258 8.258 8.613 -0.354 RESID 131 (I): N 126.817 126.817 128.013 -1.196 RESID 131 (I): HA 4.505 4.505 4.487 0.018 RESID 131 (I): C 171.018 171.018 173.811 -2.793 RESID 131 (I): CA 59.216 59.216 59.943 -0.727 RESID 131 (I): CB 40.351 40.351 42.273 -1.921 RESID 131 (I): H 9.205 9.205 9.264 -0.059 RESID 132 (S): N 120.399 120.399 123.477 -3.078 RESID 132 (S): HA 5.168 5.168 5.281 -0.113 RESID 132 (S): C 180.340 180.340 173.799 6.541 RESID 132 (S): CA 55.977 55.977 56.610 -0.633 RESID 132 (S): CB 64.537 64.537 64.156 0.382 RESID 132 (S): H 7.556 7.556 8.669 -1.113 RESID 133 (L): N 126.365 126.365 120.624 5.741 RESID 133 (L): HA 5.478 5.478 5.383 0.095 RESID 133 (L): C 174.150 174.150 174.580 -0.430 RESID 133 (L): CA 54.284 54.284 54.168 0.116 RESID 133 (L): CB 47.364 47.364 46.043 1.321 RESID 133 (L): H 9.606 9.606 8.958 0.648 RESID 134 (S): N 119.299 119.299 113.669 5.630 RESID 134 (S): HA 5.402 5.402 5.358 0.044 RESID 134 (S): C 179.263 179.263 173.051 6.212 RESID 134 (S): CA 56.521 56.521 55.807 0.714 RESID 134 (S): CB 67.798 67.798 66.468 1.330 RESID 134 (S): H 9.215 9.215 8.667 0.548 RESID 135 (I): N 118.153 118.153 121.834 -3.681 RESID 135 (I): HA 5.059 5.059 5.121 -0.062 RESID 135 (I): C 171.321 171.321 173.531 -2.210 RESID 135 (I): CA 58.382 58.382 60.280 -1.898 RESID 135 (I): CB 41.079 41.079 41.281 -0.202 RESID 135 (I): H 8.849 8.849 8.542 0.307 RESID 136 (E): N 126.001 126.001 127.850 -1.849 RESID 136 (E): HA 4.736 4.736 4.877 -0.141 RESID 136 (E): C 171.027 171.027 174.126 -3.099 RESID 136 (E): CA 54.117 54.117 53.740 0.377 RESID 136 (E): CB 34.044 34.044 33.546 0.498 RESID 136 (E): H 8.108 8.108 8.693 -0.585 RESID 137 (F): N 125.556 125.556 122.051 3.505 RESID 137 (F): HA 3.933 3.933 4.031 -0.098 RESID 137 (F): C 172.214 172.214 174.976 -2.762 RESID 137 (F): CA 56.963 56.963 58.374 -1.411 RESID 137 (F): CB 39.855 39.855 39.317 0.538 RESID 137 (F): H 8.800 8.800 8.794 0.006 RESID 138 (F): N 112.517 112.517 128.304 -15.787 RESID 138 (F): HA 4.262 4.262 4.018 0.244 RESID 138 (F): C 179.401 179.401 175.139 4.262 RESID 138 (F): CA 57.176 57.176 58.852 -1.676 RESID 138 (F): CB 40.511 40.511 40.233 0.279 RESID 138 (F): H 8.375 8.375 8.285 0.090 RESID 139 (D): N 123.775 123.775 123.373 0.402 RESID 139 (D): HA 4.174 4.174 4.524 -0.350 RESID 139 (D): C 172.982 172.982 176.836 -3.854 RESID 139 (D): CA 52.794 52.794 53.267 -0.473 RESID 139 (D): CB 41.805 41.805 39.072 2.733 RESID 139 (D): H 7.474 7.474 7.728 -0.254 RESID 140 (Q): N 122.811 122.811 118.676 4.135 RESID 140 (Q): HA 3.906 3.906 4.166 -0.260 RESID 140 (Q): C 173.219 173.219 177.451 -4.232 RESID 140 (Q): CA 57.008 57.008 58.453 -1.445 RESID 140 (Q): CB 29.069 29.069 28.602 0.467 RESID 140 (Q): H 8.166 8.166 7.628 0.538 RESID 141 (N): N 117.783 117.783 119.017 -1.234 RESID 141 (N): HA 4.675 4.675 4.688 -0.013 RESID 141 (N): C 172.731 172.731 175.926 -3.195 RESID 141 (N): CA 53.989 53.989 55.103 -1.114 RESID 141 (N): CB 38.742 38.742 38.374 0.368 RESID 141 (N): H 8.400 8.400 8.034 0.366 RESID 142 (R): N 119.984 119.984 118.333 1.651 RESID 142 (R): HA 4.209 4.209 4.552 -0.343 RESID 142 (R): C 173.887 173.887 175.569 -1.682 RESID 142 (R): CA 56.765 56.765 54.712 2.053 RESID 142 (R): CB 30.337 30.337 30.436 -0.099 RESID 142 (R): H 7.752 7.752 7.396 0.356 RESID 143 (L): N 121.665 121.665 118.117 3.548 RESID 143 (L): HA 4.236 4.236 4.044 0.192 RESID 143 (L): C 174.544 174.544 176.016 -1.472 RESID 143 (L): CA 55.734 55.734 55.607 0.127 RESID 143 (L): CB 42.130 42.130 39.417 2.712 RESID 143 (L): H 8.044 8.044 7.592 0.452 RESID 144 (D): N 119.957 119.957 113.324 6.633 RESID 144 (D): HA 4.546 4.546 4.181 0.365 RESID 144 (D): C 173.546 173.546 175.829 -2.283 RESID 144 (D): CA 54.542 54.542 55.771 -1.229 RESID 144 (D): CB 41.024 41.024 39.869 1.155 RESID 144 (D): H 8.183 8.183 8.170 0.013 RESID 145 (R): N 120.612 120.612 117.411 3.201 RESID 145 (R): HA 4.298 4.298 4.578 -0.280 RESID 145 (R): C 173.562 173.562 174.426 -0.864 RESID 145 (R): CA 56.344 56.344 54.020 2.324 RESID 145 (R): CB 30.505 30.505 33.910 -3.405 RESID 145 (R): H 8.000 8.000 7.845 0.155 RESID 146 (K): N 121.531 121.531 121.543 -0.012 RESID 146 (K): HA 4.314 4.314 4.519 -0.205 RESID 146 (K): C 173.980 173.980 176.789 -2.809 RESID 146 (K): CA 56.645 56.645 54.983 1.662 RESID 146 (K): CB 32.685 32.685 34.583 -1.898 RESID 146 (K): H 8.265 8.265 8.550 -0.285 RESID 147 (V): N 119.729 119.729 127.323 -7.594 RESID 147 (V): HA 4.107 4.107 3.529 0.578 RESID 147 (V): C 173.039 173.039 177.485 -4.446 RESID 147 (V): CA 62.398 62.398 66.024 -3.626 RESID 147 (V): CB 32.767 32.767 31.860 0.907 RESID 147 (V): H 7.992 7.992 8.880 -0.888 RESID 148 (N): N 121.997 121.997 115.500 6.497 RESID 148 (N): HA 4.718 4.718 4.496 0.222 RESID 148 (N): C 172.554 172.554 176.102 -3.548 RESID 148 (N): CA 53.229 53.229 55.436 -2.207 RESID 148 (N): CB 39.067 39.067 38.193 0.874 RESID 148 (N): H 8.424 8.424 8.713 -0.289 RESID 149 (K): N 122.015 122.015 118.058 3.957 RESID 149 (K): HA 4.347 4.347 4.331 0.016 RESID 149 (K): C 173.647 173.647 177.758 -4.111 RESID 149 (K): CA 56.874 56.874 57.951 -1.077 RESID 149 (K): CB 32.805 32.805 32.973 -0.168 RESID 149 (K): H 8.325 8.325 7.606 0.719 RESID 150 (D): N 120.233 120.233 118.633 1.600 RESID 150 (D): HA 4.577 4.577 4.616 -0.039 RESID 150 (D): C 173.697 173.697 176.659 -2.962 RESID 150 (D): CA 54.829 54.829 55.984 -1.155 RESID 150 (D): CB 41.141 41.141 41.401 -0.260 RESID 150 (D): H 8.304 8.304 8.194 0.110 RESID 151 (K): N 120.659 120.659 119.340 1.319 RESID 151 (K): HA 4.252 4.252 4.577 -0.325 RESID 151 (K): C 174.079 174.079 175.612 -1.533 RESID 151 (K): CA 56.884 56.884 54.103 2.781 RESID 151 (K): CB 32.810 32.810 33.568 -0.758 RESID 151 (K): H 8.112 8.112 8.055 0.057 RESID 152 (E): N 120.662 120.662 123.325 -2.663 RESID 152 (E): HA 4.274 4.274 4.191 0.083 RESID 152 (E): C 173.964 173.964 176.049 -2.085 RESID 152 (E): CA 56.925 56.925 56.855 0.070 RESID 152 (E): CB 29.986 29.986 29.867 0.119 RESID 152 (E): H 8.307 8.307 8.492 -0.185 RESID 153 (K): N 121.449 121.449 125.667 -4.218 RESID 153 (K): HA 4.318 4.318 4.572 -0.254 RESID 153 (K): C 174.037 174.037 176.347 -2.310 RESID 153 (K): CA 56.577 56.577 55.048 1.529 RESID 153 (K): CB 32.881 32.881 34.265 -1.384 RESID 153 (K): H 8.218 8.218 8.585 -0.367 RESID 154 (S): N 116.641 116.641 117.263 -0.622 RESID 154 (S): HA 4.441 4.441 4.395 0.046 RESID 154 (S): C 171.925 171.925 174.946 -3.021 RESID 154 (S): CA 58.614 58.614 59.597 -0.983 RESID 154 (S): CB 64.023 64.023 63.413 0.610 RESID 154 (S): H 8.281 8.281 8.579 -0.298 RESID 155 (K): N 122.684 122.684 120.526 2.158 RESID 155 (K): HA 4.316 4.316 4.443 -0.127 RESID 155 (K): C 173.751 173.751 175.908 -2.157 RESID 155 (K): CA 56.743 56.743 56.361 0.382 RESID 155 (K): CB 32.893 32.893 33.094 -0.202 RESID 155 (K): H 8.301 8.301 8.047 0.254 RESID 156 (E): N 121.031 121.031 117.923 3.108 RESID 156 (E): HA 4.287 4.287 4.182 0.105 RESID 156 (E): C 173.666 173.666 175.084 -1.418 RESID 156 (E): CA 56.772 56.772 57.215 -0.443 RESID 156 (E): CB 30.159 30.159 27.927 2.232 RESID 156 (E): H 8.336 8.336 8.455 -0.119 RESID 157 (E): N 122.034 122.034 118.452 3.582 RESID 157 (E): HA 4.340 4.340 4.565 -0.225 RESID 157 (E): C 173.624 173.624 175.195 -1.571 RESID 157 (E): CA 56.491 56.491 55.623 0.868 RESID 157 (E): CB 30.342 30.342 30.445 -0.103 RESID 157 (E): H 8.322 8.322 8.419 -0.097 RESID 158 (V): N 120.884 120.884 121.831 -0.947 RESID 158 (V): HA 4.161 4.161 4.228 -0.067 RESID 158 (V): C 172.971 172.971 175.387 -2.416 RESID 158 (V): CA 62.453 62.453 61.988 0.465 RESID 158 (V): CB 32.772 32.772 32.242 0.530 RESID 158 (V): H 8.145 8.145 8.219 -0.074 RESID 159 (N): N 122.369 122.369 126.228 -3.859 RESID 159 (N): HA 4.837 4.837 4.981 -0.144 RESID 159 (N): C 171.947 171.947 174.371 -2.424 RESID 159 (N): CA 53.154 53.154 52.849 0.305 RESID 159 (N): CB 39.298 39.298 39.884 -0.586 RESID 159 (N): H 8.484 8.484 8.694 -0.210 RESID 160 (D): N 121.605 121.605 123.800 -2.195 RESID 160 (D): HA 4.659 4.659 4.556 0.103 RESID 160 (D): C 172.660 172.660 174.935 -2.275 RESID 160 (D): CA 54.725 54.725 53.986 0.739 RESID 160 (D): CB 41.617 41.617 39.800 1.817 RESID 160 (D): H 8.429 8.429 8.588 -0.159 RESID 161 (K): N 121.916 121.916 118.218 3.698 RESID 161 (K): HA 4.793 4.793 4.545 0.248 RESID 161 (K): C 172.337 172.337 174.714 -2.377 RESID 161 (K): CA 56.332 56.332 55.101 1.231 RESID 161 (K): CB 34.504 34.504 34.869 -0.365 RESID 161 (K): H 8.014 8.014 7.823 0.191 RESID 162 (R): C 171.159 171.159 174.405 -3.246 RESID 162 (R): CA 53.416 53.416 54.829 -1.413 RESID 163 (Y): N 120.053 120.053 118.977 1.076 RESID 163 (Y): HA 4.132 4.132 5.442 -1.310 RESID 163 (Y): C 172.009 172.009 174.735 -2.726 RESID 163 (Y): CA 57.862 57.862 57.044 0.818 RESID 163 (Y): CB 39.659 39.659 41.705 -2.046 RESID 163 (Y): H 8.122 8.122 8.855 -0.733 RESID 164 (L): N 120.437 120.437 120.544 -0.107 RESID 164 (L): HA 6.000 6.000 4.815 1.185 RESID 164 (L): C 172.597 172.597 174.726 -2.129 RESID 164 (L): CA 52.695 52.695 54.369 -1.674 RESID 164 (L): CB 46.992 46.992 46.387 0.605 RESID 164 (L): H 8.813 8.813 9.335 -0.522 RESID 165 (R): N 122.353 122.353 126.367 -4.014 RESID 165 (R): HA 5.054 5.054 4.972 0.082 RESID 165 (R): C 173.555 173.555 174.762 -1.207 RESID 165 (R): CA 55.242 55.242 54.111 1.131 RESID 165 (R): CB 31.586 31.586 31.190 0.396 RESID 165 (R): H 8.686 8.686 8.485 0.201 RESID 167 (P): C 174.132 174.132 176.824 -2.692 RESID 167 (P): CA 63.273 63.273 63.238 0.035 RESID 167 (P): CB 32.252 32.252 31.516 0.736 RESID 168 (A): N 125.486 125.486 129.446 -3.960 RESID 168 (A): HA 3.884 3.884 3.976 -0.092 RESID 168 (A): C 173.681 173.681 178.601 -4.920 RESID 168 (A): CA 54.670 54.670 54.867 -0.197 RESID 168 (A): CB 19.061 19.061 18.577 0.484 RESID 168 (A): H 8.532 8.532 9.042 -0.510 RESID 169 (A): N 114.049 114.049 118.853 -4.804 RESID 169 (A): HA 3.921 3.921 4.321 -0.400 RESID 169 (A): C 173.817 173.817 177.839 -4.022 RESID 169 (A): CA 52.201 52.201 52.708 -0.507 RESID 169 (A): CB 19.175 19.175 18.818 0.357 RESID 169 (A): H 7.850 7.850 8.136 -0.286 RESID 170 (M): N 117.453 117.453 118.098 -0.645 RESID 170 (M): HA 3.132 3.132 4.711 -1.579 RESID 170 (M): C 171.931 171.931 176.025 -4.094 RESID 170 (M): CA 57.039 57.039 53.616 3.423 RESID 170 (M): CB 33.494 33.494 32.545 0.949 RESID 170 (M): H 7.336 7.336 7.498 -0.162 RESID 171 (T): N 112.924 112.924 111.272 1.652 RESID 171 (T): C 174.458 174.458 176.455 -1.997 RESID 171 (T): CA 60.449 60.449 59.234 1.214 RESID 171 (T): CB 73.914 73.914 71.824 2.090 RESID 171 (T): H 8.158 8.158 8.764 -0.606 RESID 172 (V): N 121.351 121.351 121.725 -0.374 RESID 172 (V): HA 3.367 3.367 3.488 -0.121 RESID 172 (V): C 174.646 174.646 177.412 -2.766 RESID 172 (V): CA 66.934 66.934 67.374 -0.440 RESID 172 (V): CB 31.002 31.002 31.606 -0.604 RESID 172 (V): H 8.427 8.427 8.615 -0.188 RESID 173 (M): N 119.770 119.770 119.413 0.357 RESID 173 (M): HA 4.716 4.716 3.880 0.836 RESID 173 (M): C 175.761 175.761 177.806 -2.045 RESID 173 (M): CA 59.579 59.579 59.429 0.150 RESID 173 (M): H 8.274 8.274 7.774 0.500 RESID 174 (H): N 118.083 118.083 117.637 0.446 RESID 174 (H): C 175.143 175.143 178.076 -2.933 RESID 174 (H): CA 62.053 62.053 58.649 3.404 RESID 174 (H): CB 31.273 31.273 29.776 1.496 RESID 174 (H): H 7.546 7.546 7.304 0.242 RESID 175 (L): N 120.035 120.035 119.938 0.097 RESID 175 (L): HA 3.972 3.972 4.032 -0.060 RESID 175 (L): C 175.707 175.707 178.514 -2.807 RESID 175 (L): CA 57.665 57.665 58.149 -0.484 RESID 175 (L): CB 41.947 41.947 41.725 0.222 RESID 175 (L): H 8.087 8.087 8.087 -0.000 RESID 176 (R): N 119.522 119.522 119.858 -0.336 RESID 176 (R): HA 3.995 3.995 3.894 0.101 RESID 176 (R): C 175.173 175.173 178.216 -3.043 RESID 176 (R): CA 61.000 61.000 60.041 0.959 RESID 176 (R): CB 29.818 29.818 29.989 -0.171 RESID 176 (R): H 8.862 8.862 8.778 0.084 RESID 177 (K): N 118.824 118.824 117.755 1.069 RESID 177 (K): C 176.972 176.972 178.307 -1.335 RESID 177 (K): CA 60.238 60.238 59.744 0.494 RESID 177 (K): H 7.871 7.871 7.896 -0.025 RESID 178 (F): N 120.229 120.229 120.914 -0.685 RESID 178 (F): HA 4.563 4.563 4.287 0.276 RESID 178 (F): C 173.298 173.298 176.416 -3.118 RESID 178 (F): CA 60.877 60.877 61.129 -0.252 RESID 178 (F): CB 38.358 38.358 39.110 -0.752 RESID 178 (F): H 8.225 8.225 7.417 0.808 RESID 179 (L): N 116.477 116.477 121.728 -5.251 RESID 179 (L): HA 3.187 3.187 3.351 -0.164 RESID 179 (L): C 175.555 175.555 178.579 -3.024 RESID 179 (L): CA 57.350 57.350 58.391 -1.041 RESID 179 (L): CB 40.749 40.749 41.087 -0.337 RESID 179 (L): H 8.278 8.278 8.834 -0.556 RESID 180 (R): N 117.566 117.566 118.910 -1.344 RESID 180 (R): C 175.397 175.397 178.603 -3.206 RESID 180 (R): CA 60.099 60.099 59.794 0.305 RESID 180 (R): CB 29.593 29.593 29.990 -0.397 RESID 180 (R): H 8.313 8.313 8.640 -0.327 RESID 181 (S): N 111.700 111.700 114.092 -2.392 RESID 181 (S): HA 4.308 4.308 4.110 0.198 RESID 181 (S): C 173.386 173.386 176.635 -3.249 RESID 181 (S): CA 60.568 60.568 61.037 -0.469 RESID 181 (S): CB 63.358 63.358 62.597 0.761 RESID 181 (S): H 7.459 7.459 7.923 -0.464 RESID 182 (K): N 120.559 120.559 122.830 -2.271 RESID 182 (K): HA 4.023 4.023 3.619 0.404 RESID 182 (K): C 174.415 174.415 178.546 -4.131 RESID 182 (K): CA 56.469 56.469 58.459 -1.990 RESID 182 (K): CB 31.555 31.555 31.871 -0.316 RESID 182 (K): H 7.874 7.874 7.886 -0.012 RESID 183 (M): N 114.521 114.521 113.738 0.783 RESID 183 (M): HA 4.367 4.367 4.513 -0.146 RESID 183 (M): C 171.827 171.827 175.378 -3.551 RESID 183 (M): CA 54.994 54.994 53.385 1.609 RESID 183 (M): CB 33.545 33.545 31.699 1.846 RESID 183 (M): H 7.544 7.544 7.862 -0.318 RESID 184 (D): N 120.895 120.895 119.502 1.393 RESID 184 (D): HA 4.457 4.457 4.261 0.196 RESID 184 (D): C 172.168 172.168 175.253 -3.085 RESID 184 (D): CA 54.302 54.302 55.151 -0.850 RESID 184 (D): CB 39.505 39.505 39.672 -0.167 RESID 184 (D): H 7.818 7.818 7.682 0.136 RESID 185 (I): N 118.841 118.841 120.438 -1.597 RESID 185 (I): HA 4.376 4.376 4.501 -0.125 RESID 185 (I): C 172.091 172.091 174.492 -2.401 RESID 185 (I): CA 57.666 57.666 58.927 -1.261 RESID 185 (I): CB 38.908 38.908 39.128 -0.220 RESID 185 (I): H 7.613 7.613 8.321 -0.708 RESID 187 (N): C 172.673 172.673 176.862 -4.189 RESID 187 (N): CA 55.536 55.536 54.727 0.809 RESID 187 (N): CB 37.925 37.925 37.955 -0.030 RESID 188 (T): N 123.644 123.644 115.030 8.614 RESID 188 (T): HA 4.508 4.508 3.982 0.526 RESID 188 (T): C 171.522 171.522 173.577 -2.055 RESID 188 (T): CA 62.363 62.363 64.859 -2.496 RESID 188 (T): CB 68.582 68.582 68.989 -0.407 RESID 188 (T): H 7.279 7.279 8.074 -0.795 RESID 189 (F): N 121.144 121.144 118.338 2.806 RESID 189 (F): HA 5.080 5.080 5.267 -0.187 RESID 189 (F): C 172.260 172.260 174.296 -2.036 RESID 189 (F): CA 56.610 56.610 56.812 -0.202 RESID 189 (F): CB 40.834 40.834 42.953 -2.119 RESID 189 (F): H 8.097 8.097 8.258 -0.161 RESID 190 (Q): N 120.566 120.566 120.047 0.519 RESID 190 (Q): HA 4.622 4.622 4.796 -0.174 RESID 190 (Q): C 171.540 171.540 174.713 -3.173 RESID 190 (Q): CA 54.152 54.152 54.806 -0.654 RESID 190 (Q): CB 31.691 31.691 31.399 0.292 RESID 190 (Q): H 9.314 9.314 9.429 -0.115 RESID 191 (I): N 122.333 122.333 122.453 -0.120 RESID 191 (I): HA 4.997 4.997 5.109 -0.112 RESID 191 (I): C 172.906 172.906 175.393 -2.487 RESID 191 (I): CA 59.643 59.643 58.073 1.570 RESID 191 (I): H 8.624 8.624 8.466 0.158 RESID 192 (D): N 126.308 126.308 129.356 -3.048 RESID 192 (D): HA 5.032 5.032 4.963 0.069 RESID 192 (D): C 172.063 172.063 175.195 -3.132 RESID 192 (D): CA 52.993 52.993 53.061 -0.068 RESID 192 (D): CB 43.177 43.177 42.120 1.057 RESID 192 (D): H 8.843 8.843 8.680 0.163 RESID 193 (V): N 123.579 123.579 124.899 -1.320 RESID 193 (V): HA 4.705 4.705 4.574 0.131 RESID 193 (V): C 171.710 171.710 175.149 -3.439 RESID 193 (V): CA 61.806 61.806 62.317 -0.511 RESID 193 (V): CB 32.648 32.648 32.268 0.380 RESID 193 (V): H 8.972 8.972 8.478 0.494 RESID 194 (M): N 124.621 124.621 123.528 1.093 RESID 194 (M): HA 5.051 5.051 5.155 -0.104 RESID 194 (M): C 171.699 171.699 175.608 -3.909 RESID 194 (M): CA 54.275 54.275 54.362 -0.087 RESID 194 (M): H 9.351 9.351 8.720 0.631 RESID 199 (P): C 174.141 174.141 176.494 -2.353 RESID 199 (P): CA 62.910 62.910 62.581 0.329 RESID 199 (P): CB 31.984 31.984 32.456 -0.472 RESID 200 (L): N 124.333 124.333 119.425 4.908 RESID 200 (L): C 173.978 173.978 176.024 -2.046 RESID 200 (L): CA 55.005 55.005 53.347 1.658 RESID 200 (L): H 8.946 8.946 7.888 1.058 RESID 201 (K): N 119.490 119.490 120.182 -0.692 RESID 201 (K): C 173.812 173.812 177.131 -3.319 RESID 201 (K): CA 55.172 55.172 54.961 0.211 RESID 201 (K): H 6.156 6.156 7.534 -1.378 RESID 202 (D): N 118.769 118.769 122.805 -4.036 RESID 202 (D): C 173.325 173.325 177.234 -3.909 RESID 202 (D): CA 57.083 57.083 56.679 0.404 RESID 202 (D): CB 42.097 42.097 39.850 2.247 RESID 202 (D): H 8.323 8.323 8.780 -0.457 RESID 203 (Y): N 123.912 123.912 114.464 9.448 RESID 203 (Y): HA 4.677 4.677 4.333 0.344 RESID 203 (Y): C 173.865 173.865 175.360 -1.495 RESID 203 (Y): CA 55.428 55.428 57.768 -2.340 RESID 203 (Y): CB 37.311 37.311 37.937 -0.625 RESID 203 (Y): H 6.415 6.415 7.388 -0.973 RESID 204 (Y): N 121.987 121.987 120.674 1.313 RESID 204 (Y): HA 4.325 4.325 4.460 -0.135 RESID 204 (Y): C 174.129 174.129 176.524 -2.395 RESID 204 (Y): CA 55.694 55.694 57.458 -1.764 RESID 204 (Y): CB 37.095 37.095 36.722 0.373 RESID 204 (Y): H 7.017 7.017 6.979 0.038 RESID 205 (T): N 112.182 112.182 116.542 -4.360 RESID 205 (T): C 173.922 173.922 176.237 -2.315 RESID 205 (T): CA 60.143 60.143 61.145 -1.002 RESID 205 (T): CB 71.736 71.736 70.436 1.300 RESID 205 (T): H 9.295 9.295 9.234 0.061 RESID 206 (L): C 176.059 176.059 178.791 -2.732 RESID 206 (L): CA 58.235 58.235 58.837 -0.602 RESID 206 (L): CB 41.167 41.167 41.887 -0.720 RESID 207 (M): N 116.945 116.945 118.249 -1.304 RESID 207 (M): HA 4.014 4.014 3.927 0.087 RESID 207 (M): C 174.892 174.892 178.173 -3.281 RESID 207 (M): CA 58.351 58.351 59.689 -1.338 RESID 207 (M): CB 32.856 32.856 31.898 0.958 RESID 207 (M): H 7.906 7.906 8.010 -0.104 RESID 208 (D): N 119.614 119.614 120.151 -0.537 RESID 208 (D): HA 4.124 4.124 4.292 -0.168 RESID 208 (D): C 175.552 175.552 178.753 -3.201 RESID 208 (D): CA 58.021 58.021 57.412 0.609 RESID 208 (D): CB 40.463 40.463 39.899 0.564 RESID 208 (D): H 8.028 8.028 8.178 -0.150 RESID 209 (I): N 118.640 118.640 119.935 -1.295 RESID 209 (I): HA 3.404 3.404 3.583 -0.179 RESID 209 (I): C 174.173 174.173 177.714 -3.541 RESID 209 (I): CA 64.926 64.926 65.355 -0.428 RESID 209 (I): CB 37.446 37.446 37.612 -0.166 RESID 209 (I): H 7.881 7.881 8.032 -0.151 RESID 210 (A): N 119.732 119.732 122.728 -2.996 RESID 210 (A): HA 4.100 4.100 4.051 0.049 RESID 210 (A): C 176.500 176.500 179.616 -3.116 RESID 210 (A): CA 55.106 55.106 55.192 -0.086 RESID 210 (A): CB 18.765 18.765 18.113 0.652 RESID 210 (A): H 8.095 8.095 8.043 0.052 RESID 211 (Y): N 116.591 116.591 119.988 -3.397 RESID 211 (Y): HA 4.451 4.451 4.196 0.255 RESID 211 (Y): C 176.207 176.207 178.254 -2.047 RESID 211 (Y): CA 60.611 60.611 61.838 -1.227 RESID 211 (Y): CB 38.703 38.703 38.714 -0.011 RESID 211 (Y): H 7.975 7.975 8.419 -0.444 RESID 212 (I): N 121.945 121.945 120.061 1.884 RESID 212 (I): HA 3.301 3.301 3.430 -0.129 RESID 212 (I): C 174.863 174.863 176.963 -2.100 RESID 212 (I): CA 65.063 65.063 64.795 0.268 RESID 212 (I): CB 38.612 38.612 37.877 0.735 RESID 212 (I): H 8.939 8.939 8.643 0.296 RESID 213 (Y): N 114.636 114.636 115.727 -1.091 RESID 213 (Y): HA 4.402 4.402 4.412 -0.010 RESID 213 (Y): C 172.046 172.046 175.454 -3.408 RESID 213 (Y): CA 58.603 58.603 57.626 0.978 RESID 213 (Y): CB 36.358 36.358 37.677 -1.319 RESID 213 (Y): H 7.689 7.689 8.148 -0.459 RESID 214 (T): N 114.063 114.063 114.525 -0.462 RESID 214 (T): HA 3.746 3.746 3.876 -0.130 RESID 214 (T): C 171.109 171.109 174.068 -2.959 RESID 214 (T): CA 62.092 62.092 63.112 -1.020 RESID 214 (T): CB 68.076 68.076 67.539 0.537 RESID 214 (T): H 7.401 7.401 7.519 -0.118 RESID 215 (W): N 122.261 122.261 121.942 0.319 RESID 215 (W): HA 4.943 4.943 4.537 0.406 RESID 215 (W): C 174.798 174.798 176.288 -1.490 RESID 215 (W): CA 57.240 57.240 58.417 -1.177 RESID 215 (W): CB 29.181 29.181 30.220 -1.038 RESID 215 (W): H 8.708 8.708 7.678 1.030 RESID 217 (R): C 171.332 171.332 174.362 -3.030 RESID 217 (R): CA 58.183 58.183 55.413 2.770 RESID 218 (N): N 115.764 115.764 117.996 -2.232 RESID 218 (N): C 171.914 171.914 174.960 -3.046 RESID 218 (N): CA 53.236 53.236 52.100 1.136 RESID 218 (N): CB 37.782 37.782 37.995 -0.213 RESID 218 (N): H 8.391 8.391 7.481 0.910 RESID 219 (G): N 124.764 124.764 113.527 11.237 RESID 219 (G): C 176.892 176.892 172.285 4.607 RESID 219 (G): CA 44.227 44.227 44.341 -0.114 RESID 219 (G): H 7.861 7.861 7.945 -0.084 RESID 220 (P): CA 63.087 63.087 62.480 0.608 RESID 221 (L): N 114.840 114.840 122.968 -8.128 RESID 221 (L): HA 3.850 3.850 4.121 -0.271 RESID 221 (L): CA 53.397 53.397 52.285 1.111 RESID 221 (L): H 8.807 8.807 8.098 0.709 RESID 222 (P): C 173.008 173.008 175.883 -2.875 RESID 222 (P): CA 62.281 62.281 61.814 0.467 RESID 223 (L): N 122.247 122.247 125.573 -3.326 RESID 223 (L): HA 5.058 5.058 5.063 -0.005 RESID 223 (L): C 174.404 174.404 176.416 -2.012 RESID 223 (L): CA 52.670 52.670 53.509 -0.839 RESID 223 (L): CB 44.985 44.985 44.574 0.411 RESID 223 (L): H 8.647 8.647 8.883 -0.236 RESID 224 (K): N 119.916 119.916 119.134 0.782 RESID 224 (K): HA 5.788 5.788 5.743 0.045 RESID 224 (K): C 172.481 172.481 175.499 -3.018 RESID 224 (K): CA 54.000 54.000 54.074 -0.074 RESID 224 (K): H 8.914 8.914 8.914 -0.000 RESID 225 (Y): N 116.282 116.282 116.994 -0.712 RESID 225 (Y): HA 5.924 5.924 5.825 0.099 RESID 225 (Y): C 178.853 178.853 172.845 6.008 RESID 225 (Y): CA 55.752 55.752 56.128 -0.376 RESID 225 (Y): CB 41.837 41.837 42.776 -0.938 RESID 225 (Y): H 8.548 8.548 8.437 0.111 RESID 226 (R): N 117.323 117.323 120.478 -3.155 RESID 226 (R): HA 4.808 4.808 4.306 0.502 RESID 226 (R): C 171.322 171.322 173.433 -2.111 RESID 226 (R): CA 53.931 53.931 55.608 -1.677 RESID 226 (R): H 8.700 8.700 8.509 0.191 RESID 227 (V): N 121.121 121.121 117.704 3.417 RESID 227 (V): HA 5.232 5.232 5.658 -0.426 RESID 227 (V): C 177.885 177.885 175.115 2.770 RESID 227 (V): CA 60.325 60.325 59.456 0.869 RESID 227 (V): CB 33.767 33.767 35.184 -1.417 RESID 227 (V): H 8.481 8.481 8.450 0.031 RESID 228 (R): N 123.851 123.851 124.554 -0.703 RESID 228 (R): CA 52.965 52.965 52.501 0.464 RESID 228 (R): H 9.015 9.015 9.098 -0.083 RESID 229 (P): C 174.052 174.052 176.451 -2.399 RESID 229 (P): CA 63.012 63.012 62.669 0.343 RESID 229 (P): CB 32.009 32.009 31.964 0.045 RESID 230 (T): N 115.722 115.722 117.150 -1.428 RESID 230 (T): HA 4.236 4.236 4.476 -0.240 RESID 230 (T): C 171.693 171.693 174.020 -2.327 RESID 230 (T): CA 62.551 62.551 61.366 1.185 RESID 230 (T): CB 69.865 69.865 70.483 -0.618 RESID 230 (T): H 8.073 8.073 8.077 -0.004 N HA C CA CB H RESID 33 (I): 0.401 0.296 -1.928 -0.578 -0.892 -0.012 RESID 34 (L): -17.120 -0.236 -1.829 0.529 -2.789 0.034 RESID 35 (T): -3.618 0.237 6.887 -0.173 1.288 -0.083 RESID 36 (H): -0.251 0.005 -2.084 -0.826 -0.434 0.165 RESID 37 (V): -1.343 0.894 -2.031 -1.213 1.383 0.102 RESID 38 (I): -10.646 -0.148 -2.955 -0.529 -7.004 1.016 RESID 39 (E): -0.295 ----- -4.307 -0.644 -2.353 0.456 RESID 40 (G): 7.532 ----- -2.435 -0.037 ----- -1.076 RESID 41 (F): 2.817 -0.003 -2.185 0.389 -1.915 0.378 RESID 42 (V): 1.383 0.308 -2.348 0.068 -0.614 0.680 RESID 43 (I): 1.458 -0.023 -1.591 -0.449 0.441 0.375 RESID 44 (Q): ----- ----- -2.967 -0.409 ----- ----- RESID 45 (E): -0.074 -0.476 -3.511 0.106 0.142 0.535 RESID 46 (G): -0.592 ----- 7.018 -1.206 ----- 0.129 RESID 47 (A): -5.604 0.157 -2.671 0.829 1.964 0.734 RESID 48 (E): -9.718 -0.101 3.776 -1.899 0.136 -0.920 RESID 51 (P): ----- ----- -1.959 0.866 2.201 ----- RESID 52 (V): -3.375 0.034 -3.371 -0.214 -0.348 0.589 RESID 53 (G): -5.159 ----- -3.236 -0.218 ----- -0.344 RESID 54 (R): -2.249 -0.105 -2.776 1.537 0.112 0.181 RESID 55 (S): -0.604 0.072 -2.524 0.197 1.526 0.430 RESID 56 (S): -2.639 0.008 -3.805 0.344 -0.071 0.336 RESID 57 (L): -5.615 -0.037 -1.847 1.423 2.050 -0.653 RESID 58 (L): -2.093 -0.121 -3.339 0.782 2.264 -0.294 RESID 59 (V): -0.232 0.302 -2.930 -2.578 1.104 0.104 RESID 60 (G): 4.550 ----- -4.115 -0.818 ----- -0.155 RESID 61 (N): 1.425 -0.093 -2.796 0.394 -1.535 0.114 RESID 62 (L): 0.105 0.013 -1.727 0.222 -0.526 0.715 RESID 63 (K): -1.984 0.175 -1.769 -0.874 0.002 -0.306 RESID 122 (K): 4.040 0.427 -2.548 -0.556 1.232 -0.385 RESID 123 (R): -0.512 0.090 -3.177 0.043 0.572 0.405 RESID 124 (I): -4.413 0.088 -3.659 -0.051 -0.156 -0.361 RESID 125 (I): -0.301 0.211 -3.101 -0.854 0.652 -0.026 RESID 126 (T): -1.126 0.115 -2.340 -0.252 0.984 -0.142 RESID 127 (D): -4.292 ----- -2.470 2.652 0.290 -0.434 RESID 128 (D): -1.054 0.134 -2.630 0.269 0.628 0.260 RESID 129 (E): -0.113 -0.255 -2.342 2.236 -1.576 0.169 RESID 130 (I): 0.060 -0.359 -2.318 -0.379 0.243 -0.354 RESID 131 (I): -1.196 0.018 -2.793 -0.727 -1.921 -0.059 RESID 132 (S): -3.078 -0.113 6.541 -0.633 0.382 -1.113 RESID 133 (L): 5.741 0.095 -0.430 0.116 1.321 0.648 RESID 134 (S): 5.630 0.044 6.212 0.714 1.330 0.548 RESID 135 (I): -3.681 -0.062 -2.210 -1.898 -0.202 0.307 RESID 136 (E): -1.849 -0.141 -3.099 0.377 0.498 -0.585 RESID 137 (F): 3.505 -0.098 -2.762 -1.411 0.538 0.006 RESID 138 (F): -15.787 0.244 4.262 -1.676 0.279 0.090 RESID 139 (D): 0.402 -0.350 -3.854 -0.473 2.733 -0.254 RESID 140 (Q): 4.135 -0.260 -4.232 -1.445 0.467 0.538 RESID 141 (N): -1.234 -0.013 -3.195 -1.114 0.368 0.366 RESID 142 (R): 1.651 -0.343 -1.682 2.053 -0.099 0.356 RESID 143 (L): 3.548 0.192 -1.472 0.127 2.712 0.452 RESID 144 (D): 6.633 0.365 -2.283 -1.229 1.155 0.013 RESID 145 (R): 3.201 -0.280 -0.864 2.324 -3.405 0.155 RESID 146 (K): -0.012 -0.205 -2.809 1.662 -1.898 -0.285 RESID 147 (V): -7.594 0.578 -4.446 -3.626 0.907 -0.888 RESID 148 (N): 6.497 0.222 -3.548 -2.207 0.874 -0.289 RESID 149 (K): 3.957 0.016 -4.111 -1.077 -0.168 0.719 RESID 150 (D): 1.600 -0.039 -2.962 -1.155 -0.260 0.110 RESID 151 (K): 1.319 -0.325 -1.533 2.781 -0.758 0.057 RESID 152 (E): -2.663 0.083 -2.085 0.070 0.119 -0.185 RESID 153 (K): -4.218 -0.254 -2.310 1.529 -1.384 -0.367 RESID 154 (S): -0.622 0.046 -3.021 -0.983 0.610 -0.298 RESID 155 (K): 2.158 -0.127 -2.157 0.382 -0.202 0.254 RESID 156 (E): 3.108 0.105 -1.418 -0.443 2.232 -0.119 RESID 157 (E): 3.582 -0.225 -1.571 0.868 -0.103 -0.097 RESID 158 (V): -0.947 -0.067 -2.416 0.465 0.530 -0.074 RESID 159 (N): -3.859 -0.144 -2.424 0.305 -0.586 -0.210 RESID 160 (D): -2.195 0.103 -2.275 0.739 1.817 -0.159 RESID 161 (K): 3.698 0.248 -2.377 1.231 -0.365 0.191 RESID 162 (R): ----- ----- -3.246 -1.413 ----- ----- RESID 163 (Y): 1.076 -1.310 -2.726 0.818 -2.046 -0.733 RESID 164 (L): -0.107 1.185 -2.129 -1.674 0.605 -0.522 RESID 165 (R): -4.014 0.082 -1.207 1.131 0.396 0.201 RESID 167 (P): ----- ----- -2.692 0.035 0.736 ----- RESID 168 (A): -3.960 -0.092 -4.920 -0.197 0.484 -0.510 RESID 169 (A): -4.804 -0.400 -4.022 -0.507 0.357 -0.286 RESID 170 (M): -0.645 -1.579 -4.094 3.423 0.949 -0.162 RESID 171 (T): 1.652 ----- -1.997 1.214 2.090 -0.606 RESID 172 (V): -0.374 -0.121 -2.766 -0.440 -0.604 -0.188 RESID 173 (M): 0.357 0.836 -2.045 0.150 ----- 0.500 RESID 174 (H): 0.446 ----- -2.933 3.404 1.496 0.242 RESID 175 (L): 0.097 -0.060 -2.807 -0.484 0.222 -0.000 RESID 176 (R): -0.336 0.101 -3.043 0.959 -0.171 0.084 RESID 177 (K): 1.069 ----- -1.335 0.494 ----- -0.025 RESID 178 (F): -0.685 0.276 -3.118 -0.252 -0.752 0.808 RESID 179 (L): -5.251 -0.164 -3.024 -1.041 -0.337 -0.556 RESID 180 (R): -1.344 ----- -3.206 0.305 -0.397 -0.327 RESID 181 (S): -2.392 0.198 -3.249 -0.469 0.761 -0.464 RESID 182 (K): -2.271 0.404 -4.131 -1.990 -0.316 -0.012 RESID 183 (M): 0.783 -0.146 -3.551 1.609 1.846 -0.318 RESID 184 (D): 1.393 0.196 -3.085 -0.850 -0.167 0.136 RESID 185 (I): -1.597 -0.125 -2.401 -1.261 -0.220 -0.708 RESID 187 (N): ----- ----- -4.189 0.809 -0.030 ----- RESID 188 (T): 8.614 0.526 -2.055 -2.496 -0.407 -0.795 RESID 189 (F): 2.806 -0.187 -2.036 -0.202 -2.119 -0.161 RESID 190 (Q): 0.519 -0.174 -3.173 -0.654 0.292 -0.115 RESID 191 (I): -0.120 -0.112 -2.487 1.570 ----- 0.158 RESID 192 (D): -3.048 0.069 -3.132 -0.068 1.057 0.163 RESID 193 (V): -1.320 0.131 -3.439 -0.511 0.380 0.494 RESID 194 (M): 1.093 -0.104 -3.909 -0.087 ----- 0.631 RESID 199 (P): ----- ----- -2.353 0.329 -0.472 ----- RESID 200 (L): 4.908 ----- -2.046 1.658 ----- 1.058 RESID 201 (K): -0.692 ----- -3.319 0.211 ----- -1.378 RESID 202 (D): -4.036 ----- -3.909 0.404 2.247 -0.457 RESID 203 (Y): 9.448 0.344 -1.495 -2.340 -0.625 -0.973 RESID 204 (Y): 1.313 -0.135 -2.395 -1.764 0.373 0.038 RESID 205 (T): -4.360 ----- -2.315 -1.002 1.300 0.061 RESID 206 (L): ----- ----- -2.732 -0.602 -0.720 ----- RESID 207 (M): -1.304 0.087 -3.281 -1.338 0.958 -0.104 RESID 208 (D): -0.537 -0.168 -3.201 0.609 0.564 -0.150 RESID 209 (I): -1.295 -0.179 -3.541 -0.428 -0.166 -0.151 RESID 210 (A): -2.996 0.049 -3.116 -0.086 0.652 0.052 RESID 211 (Y): -3.397 0.255 -2.047 -1.227 -0.011 -0.444 RESID 212 (I): 1.884 -0.129 -2.100 0.268 0.735 0.296 RESID 213 (Y): -1.091 -0.010 -3.408 0.978 -1.319 -0.459 RESID 214 (T): -0.462 -0.130 -2.959 -1.020 0.537 -0.118 RESID 215 (W): 0.319 0.406 -1.490 -1.177 -1.038 1.030 RESID 217 (R): ----- ----- -3.030 2.770 ----- ----- RESID 218 (N): -2.232 ----- -3.046 1.136 -0.213 0.910 RESID 219 (G): 11.237 ----- 4.607 -0.114 ----- -0.084 RESID 220 (P): ----- ----- ----- 0.608 ----- ----- RESID 221 (L): -8.128 -0.271 ----- 1.111 ----- 0.709 RESID 222 (P): ----- ----- -2.875 0.467 ----- ----- RESID 223 (L): -3.326 -0.005 -2.012 -0.839 0.411 -0.236 RESID 224 (K): 0.782 0.045 -3.018 -0.074 ----- -0.000 RESID 225 (Y): -0.712 0.099 6.008 -0.376 -0.938 0.111 RESID 226 (R): -3.155 0.502 -2.111 -1.677 ----- 0.191 RESID 227 (V): 3.417 -0.426 2.770 0.869 -1.417 0.031 RESID 228 (R): -0.703 ----- ----- 0.464 ----- -0.083 RESID 229 (P): ----- ----- -2.399 0.343 0.045 ----- RESID 230 (T): -1.428 -0.240 -2.327 1.185 -0.618 -0.004 DATA CS_STAT_INFO N RMS: 4.117 ppm Count: 121 Average Difference: 0.566 +/- 4.095 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 104 Average Difference: -0.003 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 3.093 ppm Count: 129 Average Difference: 2.148 +/- 2.234 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 132 Average Difference: 0.039 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.349 ppm Count: 112 Average Difference: -0.122 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 121 Average Difference: 0.010 +/- 0.460 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 119.288 2.010 RESID 32 (Q): HA 4.377 4.377 4.650 -0.273 RESID 32 (Q): C 172.890 172.890 174.760 -1.870 RESID 32 (Q): CA 55.993 55.993 55.462 0.531 RESID 32 (Q): CB 29.849 29.849 29.986 -0.137 RESID 32 (Q): H 8.505 8.505 8.310 0.195 RESID 33 (I): N 122.786 122.786 119.830 2.956 RESID 33 (I): HA 4.788 4.788 4.309 0.479 RESID 33 (I): C 173.194 173.194 174.816 -1.622 RESID 33 (I): CA 60.032 60.032 59.085 0.947 RESID 33 (I): CB 38.885 38.885 38.605 0.280 RESID 33 (I): H 8.161 8.161 7.693 0.468 RESID 34 (L): N 112.004 112.004 128.130 -16.126 RESID 34 (L): HA 4.680 4.680 4.837 -0.157 RESID 34 (L): C 173.224 173.224 175.011 -1.787 RESID 34 (L): CA 53.839 53.839 53.248 0.591 RESID 34 (L): CB 44.080 44.080 46.949 -2.869 RESID 34 (L): H 9.039 9.039 8.839 0.200 RESID 35 (T): N 117.414 117.414 120.955 -3.541 RESID 35 (T): HA 5.004 5.004 4.454 0.550 RESID 35 (T): C 180.434 180.434 173.446 6.988 RESID 35 (T): CA 62.229 62.229 62.708 -0.479 RESID 35 (T): CB 70.479 70.479 69.209 1.270 RESID 35 (T): H 8.286 8.286 8.321 -0.035 RESID 36 (H): N 125.760 125.760 125.970 -0.210 RESID 36 (H): HA 5.006 5.006 4.975 0.031 RESID 36 (H): C 171.018 171.018 173.743 -2.725 RESID 36 (H): CA 54.205 54.205 55.076 -0.871 RESID 36 (H): CB 34.594 34.594 34.169 0.425 RESID 36 (H): H 9.181 9.181 9.055 0.126 RESID 37 (V): N 121.504 121.504 123.170 -1.666 RESID 37 (V): HA 5.039 5.039 4.224 0.815 RESID 37 (V): C 173.336 173.336 174.706 -1.370 RESID 37 (V): CA 61.320 61.320 62.272 -0.952 RESID 37 (V): CB 33.434 33.434 32.628 0.806 RESID 37 (V): H 8.694 8.694 8.790 -0.096 RESID 38 (I): N 111.643 111.643 127.351 -15.708 RESID 38 (I): HA 4.558 4.558 4.636 -0.078 RESID 38 (I): C 171.603 171.603 173.976 -2.373 RESID 38 (I): CA 58.193 58.193 58.944 -0.751 RESID 38 (I): CB 34.552 34.552 42.195 -7.643 RESID 38 (I): H 9.079 9.079 8.671 0.408 RESID 39 (E): N 125.036 125.036 130.645 -5.609 RESID 39 (E): C 172.668 172.668 176.739 -4.071 RESID 39 (E): CA 57.321 57.321 58.333 -1.012 RESID 39 (E): CB 27.648 27.648 30.088 -2.440 RESID 39 (E): H 9.249 9.249 8.938 0.311 RESID 40 (G): N 119.870 119.870 112.294 7.576 RESID 40 (G): C 171.221 171.221 173.181 -1.960 RESID 40 (G): CA 45.098 45.098 44.958 0.140 RESID 40 (G): H 7.758 7.758 8.721 -0.963 RESID 41 (F): N 120.695 120.695 117.548 3.147 RESID 41 (F): HA 4.637 4.637 4.746 -0.109 RESID 41 (F): C 171.407 171.407 174.091 -2.684 RESID 41 (F): CA 57.729 57.729 56.410 1.319 RESID 41 (F): CB 39.975 39.975 43.104 -3.129 RESID 41 (F): H 8.261 8.261 7.845 0.416 RESID 42 (V): N 123.787 123.787 121.463 2.324 RESID 42 (V): HA 4.573 4.573 4.643 -0.070 RESID 42 (V): C 172.696 172.696 175.178 -2.482 RESID 42 (V): CA 62.089 62.089 61.701 0.388 RESID 42 (V): CB 31.790 31.790 33.002 -1.212 RESID 42 (V): H 8.413 8.413 8.413 -0.000 RESID 43 (I): N 125.407 125.407 123.805 1.602 RESID 43 (I): HA 4.694 4.694 4.667 0.027 RESID 43 (I): C 172.628 172.628 174.227 -1.599 RESID 43 (I): CA 59.100 59.100 59.306 -0.206 RESID 43 (I): CB 41.084 41.084 41.082 0.002 RESID 43 (I): H 9.105 9.105 8.698 0.407 RESID 44 (Q): C 171.672 171.672 174.563 -2.891 RESID 44 (Q): CA 54.045 54.045 54.736 -0.691 RESID 45 (E): N 122.954 122.954 123.933 -0.979 RESID 45 (E): HA 4.720 4.720 5.333 -0.613 RESID 45 (E): C 172.051 172.051 175.334 -3.283 RESID 45 (E): CA 54.192 54.192 54.153 0.039 RESID 45 (E): CB 33.970 33.970 34.167 -0.197 RESID 45 (E): H 9.416 9.416 9.249 0.167 RESID 46 (G): N 112.293 112.293 110.870 1.423 RESID 46 (G): C 179.548 179.548 171.748 7.800 RESID 46 (G): CA 44.639 44.639 45.950 -1.311 RESID 46 (G): H 9.171 9.171 9.002 0.169 RESID 47 (A): N 121.103 121.103 122.053 -0.950 RESID 47 (A): HA 4.686 4.686 5.104 -0.418 RESID 47 (A): C 173.899 173.899 176.438 -2.539 RESID 47 (A): CA 52.453 52.453 51.890 0.563 RESID 47 (A): CB 20.089 20.089 19.669 0.420 RESID 47 (A): H 8.674 8.674 7.933 0.741 RESID 48 (E): N 116.354 116.354 123.255 -6.901 RESID 48 (E): HA 4.325 4.325 4.232 0.093 RESID 48 (E): C 179.222 179.222 174.541 4.681 RESID 48 (E): CA 52.544 52.544 53.773 -1.229 RESID 48 (E): CB 30.588 30.588 29.388 1.200 RESID 48 (E): H 7.334 7.334 8.354 -1.020 RESID 51 (P): C 173.468 173.468 176.853 -3.385 RESID 51 (P): CA 63.282 63.282 64.738 -1.456 RESID 51 (P): CB 32.479 32.479 31.396 1.083 RESID 52 (V): N 120.185 120.185 117.971 2.214 RESID 52 (V): HA 4.198 4.198 4.011 0.187 RESID 52 (V): C 174.185 174.185 177.605 -3.420 RESID 52 (V): CA 62.465 62.465 64.777 -2.312 RESID 52 (V): CB 32.332 32.332 31.865 0.467 RESID 52 (V): H 8.382 8.382 7.686 0.696 RESID 53 (G): N 111.987 111.987 105.158 6.829 RESID 53 (G): C 171.018 171.018 174.821 -3.803 RESID 53 (G): CA 45.096 45.096 45.222 -0.126 RESID 53 (G): H 8.482 8.482 7.573 0.909 RESID 54 (R): N 120.598 120.598 117.915 2.683 RESID 54 (R): HA 4.374 4.374 3.856 0.518 RESID 54 (R): C 173.702 173.702 175.283 -1.581 RESID 54 (R): CA 56.237 56.237 56.339 -0.102 RESID 54 (R): CB 31.165 31.165 27.309 3.856 RESID 54 (R): H 8.354 8.354 8.128 0.226 RESID 55 (S): N 116.951 116.951 114.868 2.083 RESID 55 (S): HA 4.487 4.487 4.412 0.075 RESID 55 (S): C 172.151 172.151 175.674 -3.523 RESID 55 (S): CA 58.603 58.603 58.611 -0.008 RESID 55 (S): CB 64.023 64.023 64.015 0.008 RESID 55 (S): H 8.433 8.433 8.258 0.175 RESID 56 (S): N 118.366 118.366 124.768 -6.402 RESID 56 (S): HA 4.426 4.426 4.440 -0.014 RESID 56 (S): C 171.790 171.790 173.914 -2.124 RESID 56 (S): CA 58.843 58.843 58.273 0.570 RESID 56 (S): CB 63.886 63.886 61.849 2.037 RESID 56 (S): H 8.479 8.479 8.861 -0.382 RESID 57 (L): N 123.132 123.132 118.600 4.532 RESID 57 (L): HA 4.332 4.332 4.014 0.318 RESID 57 (L): C 174.360 174.360 176.232 -1.872 RESID 57 (L): CA 55.644 55.644 55.612 0.032 RESID 57 (L): CB 42.248 42.248 39.233 3.015 RESID 57 (L): H 8.188 8.188 8.254 -0.066 RESID 58 (L): N 121.694 121.694 117.063 4.631 RESID 58 (L): HA 4.269 4.269 4.317 -0.048 RESID 58 (L): C 174.447 174.447 177.486 -3.039 RESID 58 (L): CA 55.206 55.206 55.035 0.171 RESID 58 (L): CB 42.166 42.166 42.536 -0.370 RESID 58 (L): H 8.048 8.048 7.647 0.401 RESID 59 (V): N 119.344 119.344 120.668 -1.324 RESID 59 (V): HA 4.104 4.104 4.147 -0.043 RESID 59 (V): C 173.731 173.731 176.161 -2.430 RESID 59 (V): CA 62.265 62.265 61.987 0.278 RESID 59 (V): CB 32.578 32.578 32.093 0.485 RESID 59 (V): H 7.869 7.869 7.630 0.239 RESID 60 (G): N 111.310 111.310 115.123 -3.813 RESID 60 (G): C 171.100 171.100 173.427 -2.327 RESID 60 (G): CA 45.423 45.423 44.081 1.342 RESID 60 (G): H 8.366 8.366 8.428 -0.062 RESID 61 (N): N 118.457 118.457 119.320 -0.863 RESID 61 (N): HA 4.731 4.731 4.822 -0.091 RESID 61 (N): C 172.567 172.567 175.445 -2.878 RESID 61 (N): CA 53.239 53.239 52.872 0.367 RESID 61 (N): CB 38.941 38.941 39.134 -0.193 RESID 61 (N): H 8.271 8.271 8.462 -0.191 RESID 62 (L): N 122.057 122.057 122.338 -0.281 RESID 62 (L): HA 4.338 4.338 4.395 -0.057 RESID 62 (L): C 174.594 174.594 177.153 -2.559 RESID 62 (L): CA 54.709 54.709 55.216 -0.507 RESID 62 (L): CB 42.355 42.355 42.684 -0.329 RESID 62 (L): H 8.214 8.214 8.437 -0.223 RESID 63 (K): N 120.704 120.704 119.895 0.809 RESID 63 (K): HA 4.320 4.320 4.581 -0.261 RESID 63 (K): C 174.311 174.311 176.598 -2.287 RESID 63 (K): CA 56.465 56.465 55.153 1.312 RESID 63 (K): CB 32.880 32.880 33.770 -0.890 RESID 63 (K): H 8.235 8.235 7.542 0.693 RESID 122 (K): N 121.246 121.246 118.563 2.683 RESID 122 (K): HA 4.329 4.329 4.537 -0.208 RESID 122 (K): C 173.482 173.482 174.975 -1.493 RESID 122 (K): CA 56.356 56.356 55.869 0.487 RESID 122 (K): CB 32.790 32.790 34.765 -1.975 RESID 122 (K): H 8.210 8.210 7.592 0.618 RESID 123 (R): N 121.492 121.492 121.618 -0.126 RESID 123 (R): HA 4.328 4.328 4.591 -0.263 RESID 123 (R): C 173.274 173.274 176.757 -3.483 RESID 123 (R): CA 56.241 56.241 55.834 0.407 RESID 123 (R): CB 30.727 30.727 32.989 -2.263 RESID 123 (R): H 8.268 8.268 8.360 -0.092 RESID 124 (I): N 121.510 121.510 125.808 -4.298 RESID 124 (I): HA 4.177 4.177 3.938 0.239 RESID 124 (I): C 173.010 173.010 176.795 -3.785 RESID 124 (I): CA 60.899 60.899 63.555 -2.656 RESID 124 (I): CB 38.785 38.785 37.849 0.936 RESID 124 (I): H 8.091 8.091 8.470 -0.379 RESID 125 (I): N 124.636 124.636 113.998 10.638 RESID 125 (I): HA 4.351 4.351 4.269 0.082 RESID 125 (I): C 173.127 173.127 175.659 -2.532 RESID 125 (I): CA 60.493 60.493 60.974 -0.481 RESID 125 (I): CB 38.996 38.996 36.601 2.395 RESID 125 (I): H 8.164 8.164 7.669 0.495 RESID 126 (T): N 117.235 117.235 119.665 -2.430 RESID 126 (T): HA 4.549 4.549 4.103 0.446 RESID 126 (T): C 172.203 172.203 174.791 -2.588 RESID 126 (T): CA 61.451 61.451 65.455 -4.004 RESID 126 (T): CB 70.441 70.441 69.162 1.279 RESID 126 (T): H 8.284 8.284 7.622 0.662 RESID 127 (D): N 120.162 120.162 123.328 -3.166 RESID 127 (D): C 173.340 173.340 175.271 -1.931 RESID 127 (D): CA 55.894 55.894 56.385 -0.491 RESID 127 (D): CB 41.182 41.182 40.297 0.885 RESID 127 (D): H 8.372 8.372 8.993 -0.621 RESID 128 (D): N 117.409 117.409 120.143 -2.734 RESID 128 (D): HA 4.655 4.655 4.775 -0.120 RESID 128 (D): C 173.399 173.399 175.393 -1.994 RESID 128 (D): CA 54.063 54.063 54.781 -0.718 RESID 128 (D): CB 41.032 41.032 40.678 0.354 RESID 128 (D): H 8.304 8.304 8.165 0.139 RESID 129 (E): N 120.471 120.471 120.003 0.468 RESID 129 (E): HA 4.275 4.275 4.551 -0.276 RESID 129 (E): C 172.748 172.748 174.903 -2.155 RESID 129 (E): CA 57.283 57.283 55.268 2.015 RESID 129 (E): CB 30.685 30.685 32.121 -1.436 RESID 129 (E): H 7.921 7.921 7.976 -0.055 RESID 130 (I): N 123.434 123.434 123.386 0.048 RESID 130 (I): HA 4.483 4.483 4.848 -0.365 RESID 130 (I): C 172.738 172.738 175.071 -2.333 RESID 130 (I): CA 59.035 59.035 59.427 -0.392 RESID 130 (I): CB 38.860 38.860 38.627 0.233 RESID 130 (I): H 8.258 8.258 8.634 -0.376 RESID 131 (I): N 126.817 126.817 128.027 -1.210 RESID 131 (I): HA 4.505 4.505 4.492 0.013 RESID 131 (I): C 171.018 171.018 173.820 -2.802 RESID 131 (I): CA 59.216 59.216 59.943 -0.727 RESID 131 (I): CB 40.351 40.351 42.262 -1.911 RESID 131 (I): H 9.205 9.205 9.257 -0.052 RESID 132 (S): N 120.399 120.399 123.514 -3.115 RESID 132 (S): HA 5.168 5.168 5.302 -0.134 RESID 132 (S): C 180.340 180.340 173.803 6.537 RESID 132 (S): CA 55.977 55.977 56.641 -0.664 RESID 132 (S): CB 64.537 64.537 64.179 0.358 RESID 132 (S): H 7.556 7.556 8.681 -1.125 RESID 133 (L): N 126.365 126.365 120.636 5.729 RESID 133 (L): HA 5.478 5.478 5.358 0.120 RESID 133 (L): C 174.150 174.150 174.561 -0.411 RESID 133 (L): CA 54.284 54.284 54.152 0.132 RESID 133 (L): CB 47.364 47.364 46.017 1.347 RESID 133 (L): H 9.606 9.606 9.014 0.592 RESID 134 (S): N 119.299 119.299 113.657 5.642 RESID 134 (S): HA 5.402 5.402 5.343 0.059 RESID 134 (S): C 179.263 179.263 173.017 6.246 RESID 134 (S): CA 56.521 56.521 55.785 0.736 RESID 134 (S): CB 67.798 67.798 66.388 1.410 RESID 134 (S): H 9.215 9.215 8.675 0.540 RESID 135 (I): N 118.153 118.153 121.792 -3.639 RESID 135 (I): HA 5.059 5.059 5.088 -0.029 RESID 135 (I): C 171.321 171.321 173.532 -2.211 RESID 135 (I): CA 58.382 58.382 60.271 -1.889 RESID 135 (I): CB 41.079 41.079 41.251 -0.172 RESID 135 (I): H 8.849 8.849 8.575 0.274 RESID 136 (E): N 126.001 126.001 127.841 -1.840 RESID 136 (E): HA 4.736 4.736 4.868 -0.132 RESID 136 (E): C 171.027 171.027 174.103 -3.076 RESID 136 (E): CA 54.117 54.117 53.721 0.396 RESID 136 (E): CB 34.044 34.044 33.517 0.527 RESID 136 (E): H 8.108 8.108 8.671 -0.563 RESID 137 (F): N 125.556 125.556 122.036 3.520 RESID 137 (F): HA 3.933 3.933 4.017 -0.084 RESID 137 (F): C 172.214 172.214 174.979 -2.765 RESID 137 (F): CA 56.963 56.963 58.344 -1.381 RESID 137 (F): CB 39.855 39.855 39.300 0.555 RESID 137 (F): H 8.800 8.800 8.765 0.035 RESID 138 (F): N 112.517 112.517 128.267 -15.750 RESID 138 (F): HA 4.262 4.262 4.009 0.253 RESID 138 (F): C 179.401 179.401 175.141 4.260 RESID 138 (F): CA 57.176 57.176 58.853 -1.677 RESID 138 (F): CB 40.511 40.511 40.223 0.288 RESID 138 (F): H 8.375 8.375 8.275 0.100 RESID 139 (D): N 123.775 123.775 123.253 0.522 RESID 139 (D): HA 4.174 4.174 4.467 -0.293 RESID 139 (D): C 172.982 172.982 176.986 -4.004 RESID 139 (D): CA 52.794 52.794 53.376 -0.582 RESID 139 (D): CB 41.805 41.805 39.073 2.732 RESID 139 (D): H 7.474 7.474 7.709 -0.235 RESID 140 (Q): N 122.811 122.811 118.983 3.828 RESID 140 (Q): HA 3.906 3.906 4.179 -0.273 RESID 140 (Q): C 173.219 173.219 177.437 -4.218 RESID 140 (Q): CA 57.008 57.008 58.468 -1.460 RESID 140 (Q): CB 29.069 29.069 28.392 0.677 RESID 140 (Q): H 8.166 8.166 7.764 0.402 RESID 141 (N): N 117.783 117.783 118.691 -0.908 RESID 141 (N): HA 4.675 4.675 4.719 -0.044 RESID 141 (N): C 172.731 172.731 175.851 -3.120 RESID 141 (N): CA 53.989 53.989 54.603 -0.614 RESID 141 (N): CB 38.742 38.742 38.201 0.541 RESID 141 (N): H 8.400 8.400 7.981 0.419 RESID 142 (R): N 119.984 119.984 118.687 1.297 RESID 142 (R): HA 4.209 4.209 4.525 -0.316 RESID 142 (R): C 173.887 173.887 175.742 -1.855 RESID 142 (R): CA 56.765 56.765 54.721 2.045 RESID 142 (R): CB 30.337 30.337 30.291 0.046 RESID 142 (R): H 7.752 7.752 7.429 0.323 RESID 143 (L): N 121.665 121.665 118.230 3.435 RESID 143 (L): HA 4.236 4.236 4.044 0.192 RESID 143 (L): C 174.544 174.544 176.153 -1.609 RESID 143 (L): CA 55.734 55.734 55.357 0.377 RESID 143 (L): CB 42.130 42.130 38.974 3.155 RESID 143 (L): H 8.044 8.044 7.582 0.462 RESID 144 (D): N 119.957 119.957 116.192 3.765 RESID 144 (D): HA 4.546 4.546 4.248 0.298 RESID 144 (D): C 173.546 173.546 174.656 -1.110 RESID 144 (D): CA 54.542 54.542 55.722 -1.180 RESID 144 (D): CB 41.024 41.024 40.706 0.318 RESID 144 (D): H 8.183 8.183 8.210 -0.027 RESID 145 (R): N 120.612 120.612 118.101 2.511 RESID 145 (R): HA 4.298 4.298 4.583 -0.285 RESID 145 (R): C 173.562 173.562 174.650 -1.088 RESID 145 (R): CA 56.344 56.344 55.193 1.151 RESID 145 (R): CB 30.505 30.505 33.353 -2.848 RESID 145 (R): H 8.000 8.000 8.118 -0.118 RESID 146 (K): N 121.531 121.531 122.201 -0.670 RESID 146 (K): HA 4.314 4.314 4.579 -0.265 RESID 146 (K): C 173.980 173.980 176.921 -2.941 RESID 146 (K): CA 56.645 56.645 54.950 1.695 RESID 146 (K): CB 32.685 32.685 35.055 -2.370 RESID 146 (K): H 8.265 8.265 8.550 -0.285 RESID 147 (V): N 119.729 119.729 122.641 -2.912 RESID 147 (V): HA 4.107 4.107 3.630 0.477 RESID 147 (V): C 173.039 173.039 176.995 -3.956 RESID 147 (V): CA 62.398 62.398 67.265 -4.867 RESID 147 (V): CB 32.767 32.767 31.749 1.018 RESID 147 (V): H 7.992 7.992 8.582 -0.590 RESID 148 (N): N 121.997 121.997 117.064 4.933 RESID 148 (N): HA 4.718 4.718 4.649 0.069 RESID 148 (N): C 172.554 172.554 176.983 -4.429 RESID 148 (N): CA 53.229 53.229 54.809 -1.580 RESID 148 (N): CB 39.067 39.067 37.691 1.376 RESID 148 (N): H 8.424 8.424 8.392 0.032 RESID 149 (K): N 122.015 122.015 118.643 3.372 RESID 149 (K): HA 4.347 4.347 4.054 0.293 RESID 149 (K): C 173.647 173.647 178.164 -4.517 RESID 149 (K): CA 56.874 56.874 58.541 -1.667 RESID 149 (K): CB 32.805 32.805 32.422 0.383 RESID 149 (K): H 8.325 8.325 7.866 0.459 RESID 150 (D): N 120.233 120.233 118.579 1.654 RESID 150 (D): HA 4.577 4.577 4.582 -0.005 RESID 150 (D): C 173.697 173.697 176.647 -2.950 RESID 150 (D): CA 54.829 54.829 56.290 -1.461 RESID 150 (D): CB 41.141 41.141 41.959 -0.818 RESID 150 (D): H 8.304 8.304 7.931 0.373 RESID 151 (K): N 120.659 120.659 119.089 1.570 RESID 151 (K): HA 4.252 4.252 4.544 -0.292 RESID 151 (K): C 174.079 174.079 174.862 -0.783 RESID 151 (K): CA 56.884 56.884 55.975 0.909 RESID 151 (K): CB 32.810 32.810 34.404 -1.594 RESID 151 (K): H 8.112 8.112 8.111 0.001 RESID 152 (E): N 120.662 120.662 128.859 -8.197 RESID 152 (E): HA 4.274 4.274 4.315 -0.041 RESID 152 (E): C 173.964 173.964 175.816 -1.852 RESID 152 (E): CA 56.925 56.925 57.558 -0.633 RESID 152 (E): CB 29.986 29.986 29.957 0.029 RESID 152 (E): H 8.307 8.307 8.714 -0.407 RESID 153 (K): N 121.449 121.449 126.648 -5.199 RESID 153 (K): HA 4.318 4.318 4.606 -0.288 RESID 153 (K): C 174.037 174.037 175.950 -1.913 RESID 153 (K): CA 56.577 56.577 55.287 1.290 RESID 153 (K): CB 32.881 32.881 34.801 -1.920 RESID 153 (K): H 8.218 8.218 9.115 -0.897 RESID 154 (S): N 116.641 116.641 116.913 -0.272 RESID 154 (S): HA 4.441 4.441 4.279 0.162 RESID 154 (S): C 171.925 171.925 175.846 -3.921 RESID 154 (S): CA 58.614 58.614 60.169 -1.555 RESID 154 (S): CB 64.023 64.023 63.458 0.565 RESID 154 (S): H 8.281 8.281 8.749 -0.468 RESID 155 (K): N 122.684 122.684 123.442 -0.758 RESID 155 (K): HA 4.316 4.316 4.080 0.236 RESID 155 (K): C 173.751 173.751 175.934 -2.183 RESID 155 (K): CA 56.743 56.743 58.123 -1.381 RESID 155 (K): CB 32.893 32.893 32.353 0.540 RESID 155 (K): H 8.301 8.301 8.171 0.130 RESID 156 (E): N 121.031 121.031 114.060 6.971 RESID 156 (E): HA 4.287 4.287 4.152 0.135 RESID 156 (E): C 173.666 173.666 175.016 -1.350 RESID 156 (E): CA 56.772 56.772 57.359 -0.587 RESID 156 (E): CB 30.159 30.159 28.718 1.441 RESID 156 (E): H 8.336 8.336 8.674 -0.338 RESID 157 (E): N 122.034 122.034 118.977 3.057 RESID 157 (E): HA 4.340 4.340 4.586 -0.246 RESID 157 (E): C 173.624 173.624 175.430 -1.806 RESID 157 (E): CA 56.491 56.491 55.620 0.871 RESID 157 (E): CB 30.342 30.342 29.417 0.925 RESID 157 (E): H 8.322 8.322 8.468 -0.146 RESID 158 (V): N 120.884 120.884 121.247 -0.363 RESID 158 (V): HA 4.161 4.161 4.280 -0.119 RESID 158 (V): C 172.971 172.971 175.128 -2.157 RESID 158 (V): CA 62.453 62.453 61.924 0.529 RESID 158 (V): CB 32.772 32.772 32.508 0.264 RESID 158 (V): H 8.145 8.145 7.906 0.239 RESID 159 (N): N 122.369 122.369 124.955 -2.586 RESID 159 (N): HA 4.837 4.837 5.001 -0.164 RESID 159 (N): C 171.947 171.947 174.329 -2.382 RESID 159 (N): CA 53.154 53.154 52.806 0.348 RESID 159 (N): CB 39.298 39.298 40.105 -0.807 RESID 159 (N): H 8.484 8.484 8.594 -0.110 RESID 160 (D): N 121.605 121.605 123.714 -2.109 RESID 160 (D): HA 4.659 4.659 4.556 0.103 RESID 160 (D): C 172.660 172.660 174.918 -2.258 RESID 160 (D): CA 54.725 54.725 53.954 0.771 RESID 160 (D): CB 41.617 41.617 39.793 1.824 RESID 160 (D): H 8.429 8.429 8.571 -0.142 RESID 161 (K): N 121.916 121.916 117.086 4.830 RESID 161 (K): HA 4.793 4.793 4.544 0.249 RESID 161 (K): C 172.337 172.337 174.771 -2.434 RESID 161 (K): CA 56.332 56.332 55.060 1.272 RESID 161 (K): CB 34.504 34.504 34.647 -0.143 RESID 161 (K): H 8.014 8.014 7.868 0.146 RESID 162 (R): C 171.159 171.159 174.258 -3.099 RESID 162 (R): CA 53.416 53.416 54.922 -1.506 RESID 163 (Y): N 120.053 120.053 119.170 0.883 RESID 163 (Y): HA 4.132 4.132 5.485 -1.353 RESID 163 (Y): C 172.009 172.009 174.730 -2.721 RESID 163 (Y): CA 57.862 57.862 57.051 0.811 RESID 163 (Y): CB 39.659 39.659 41.867 -2.208 RESID 163 (Y): H 8.122 8.122 9.382 -1.260 RESID 164 (L): N 120.437 120.437 120.787 -0.350 RESID 164 (L): HA 6.000 6.000 4.916 1.084 RESID 164 (L): C 172.597 172.597 174.791 -2.194 RESID 164 (L): CA 52.695 52.695 54.276 -1.581 RESID 164 (L): CB 46.992 46.992 46.423 0.569 RESID 164 (L): H 8.813 8.813 9.451 -0.638 RESID 165 (R): N 122.353 122.353 125.882 -3.529 RESID 165 (R): HA 5.054 5.054 5.075 -0.021 RESID 165 (R): C 173.555 173.555 174.475 -0.920 RESID 165 (R): CA 55.242 55.242 55.196 0.046 RESID 165 (R): CB 31.586 31.586 32.238 -0.652 RESID 165 (R): H 8.686 8.686 8.236 0.450 RESID 167 (P): C 174.132 174.132 177.044 -2.912 RESID 167 (P): CA 63.273 63.273 63.110 0.163 RESID 167 (P): CB 32.252 32.252 31.859 0.393 RESID 168 (A): N 125.486 125.486 128.684 -3.198 RESID 168 (A): HA 3.884 3.884 3.902 -0.018 RESID 168 (A): C 173.681 173.681 178.596 -4.915 RESID 168 (A): CA 54.670 54.670 54.813 -0.143 RESID 168 (A): CB 19.061 19.061 18.502 0.559 RESID 168 (A): H 8.532 8.532 8.995 -0.463 RESID 169 (A): N 114.049 114.049 119.365 -5.316 RESID 169 (A): HA 3.921 3.921 4.242 -0.321 RESID 169 (A): C 173.817 173.817 177.588 -3.771 RESID 169 (A): CA 52.201 52.201 52.645 -0.444 RESID 169 (A): CB 19.175 19.175 18.743 0.432 RESID 169 (A): H 7.850 7.850 8.096 -0.246 RESID 170 (M): N 117.453 117.453 118.866 -1.413 RESID 170 (M): HA 3.132 3.132 4.438 -1.306 RESID 170 (M): C 171.931 171.931 175.189 -3.258 RESID 170 (M): CA 57.039 57.039 56.002 1.037 RESID 170 (M): CB 33.494 33.494 34.185 -0.691 RESID 170 (M): H 7.336 7.336 7.163 0.173 RESID 171 (T): N 112.924 112.924 112.991 -0.067 RESID 171 (T): C 174.458 174.458 176.251 -1.793 RESID 171 (T): CA 60.449 60.449 59.371 1.078 RESID 171 (T): CB 73.914 73.914 71.737 2.176 RESID 171 (T): H 8.158 8.158 8.853 -0.695 RESID 172 (V): N 121.351 121.351 121.763 -0.412 RESID 172 (V): HA 3.367 3.367 3.495 -0.128 RESID 172 (V): C 174.646 174.646 177.428 -2.782 RESID 172 (V): CA 66.934 66.934 67.387 -0.453 RESID 172 (V): CB 31.002 31.002 31.613 -0.611 RESID 172 (V): H 8.427 8.427 8.639 -0.212 RESID 173 (M): N 119.770 119.770 119.433 0.337 RESID 173 (M): HA 4.716 4.716 3.886 0.830 RESID 173 (M): C 175.761 175.761 177.815 -2.054 RESID 173 (M): CA 59.579 59.579 59.429 0.150 RESID 173 (M): H 8.274 8.274 7.803 0.471 RESID 174 (H): N 118.083 118.083 117.307 0.776 RESID 174 (H): C 175.143 175.143 177.861 -2.718 RESID 174 (H): CA 62.053 62.053 58.745 3.308 RESID 174 (H): CB 31.273 31.273 29.889 1.385 RESID 174 (H): H 7.546 7.546 7.361 0.185 RESID 175 (L): N 120.035 120.035 120.819 -0.784 RESID 175 (L): HA 3.972 3.972 4.194 -0.222 RESID 175 (L): C 175.707 175.707 177.935 -2.228 RESID 175 (L): CA 57.665 57.665 57.488 0.177 RESID 175 (L): CB 41.947 41.947 41.546 0.401 RESID 175 (L): H 8.087 8.087 8.103 -0.016 RESID 176 (R): N 119.522 119.522 119.431 0.091 RESID 176 (R): HA 3.995 3.995 3.858 0.137 RESID 176 (R): C 175.173 175.173 178.305 -3.132 RESID 176 (R): CA 61.000 61.000 60.138 0.862 RESID 176 (R): CB 29.818 29.818 30.013 -0.195 RESID 176 (R): H 8.862 8.862 8.793 0.069 RESID 177 (K): N 118.824 118.824 117.771 1.053 RESID 177 (K): C 176.972 176.972 178.339 -1.367 RESID 177 (K): CA 60.238 60.238 59.766 0.472 RESID 177 (K): H 7.871 7.871 7.908 -0.037 RESID 178 (F): N 120.229 120.229 121.011 -0.782 RESID 178 (F): HA 4.563 4.563 4.344 0.219 RESID 178 (F): C 173.298 173.298 176.597 -3.299 RESID 178 (F): CA 60.877 60.877 61.164 -0.287 RESID 178 (F): CB 38.358 38.358 39.153 -0.795 RESID 178 (F): H 8.225 8.225 7.433 0.792 RESID 179 (L): N 116.477 116.477 121.530 -5.053 RESID 179 (L): HA 3.187 3.187 3.389 -0.202 RESID 179 (L): C 175.555 175.555 178.462 -2.907 RESID 179 (L): CA 57.350 57.350 58.630 -1.280 RESID 179 (L): CB 40.749 40.749 41.065 -0.316 RESID 179 (L): H 8.278 8.278 8.824 -0.546 RESID 180 (R): N 117.566 117.566 118.934 -1.368 RESID 180 (R): C 175.397 175.397 178.638 -3.241 RESID 180 (R): CA 60.099 60.099 59.818 0.281 RESID 180 (R): CB 29.593 29.593 30.010 -0.417 RESID 180 (R): H 8.313 8.313 8.665 -0.352 RESID 181 (S): N 111.700 111.700 114.147 -2.447 RESID 181 (S): HA 4.308 4.308 4.150 0.158 RESID 181 (S): C 173.386 173.386 176.743 -3.357 RESID 181 (S): CA 60.568 60.568 61.106 -0.538 RESID 181 (S): CB 63.358 63.358 62.671 0.687 RESID 181 (S): H 7.459 7.459 7.973 -0.514 RESID 182 (K): N 120.559 120.559 123.014 -2.455 RESID 182 (K): HA 4.023 4.023 3.805 0.218 RESID 182 (K): C 174.415 174.415 178.597 -4.182 RESID 182 (K): CA 56.469 56.469 58.595 -2.126 RESID 182 (K): CB 31.555 31.555 31.968 -0.413 RESID 182 (K): H 7.874 7.874 8.080 -0.206 RESID 183 (M): N 114.521 114.521 113.800 0.721 RESID 183 (M): HA 4.367 4.367 4.521 -0.154 RESID 183 (M): C 171.827 171.827 175.390 -3.563 RESID 183 (M): CA 54.994 54.994 53.401 1.593 RESID 183 (M): CB 33.545 33.545 31.709 1.836 RESID 183 (M): H 7.544 7.544 7.900 -0.356 RESID 184 (D): N 120.895 120.895 119.521 1.374 RESID 184 (D): HA 4.457 4.457 4.274 0.183 RESID 184 (D): C 172.168 172.168 175.263 -3.095 RESID 184 (D): CA 54.302 54.302 55.161 -0.859 RESID 184 (D): CB 39.505 39.505 39.679 -0.174 RESID 184 (D): H 7.818 7.818 7.708 0.110 RESID 185 (I): N 118.841 118.841 120.445 -1.604 RESID 185 (I): HA 4.376 4.376 4.507 -0.131 RESID 185 (I): C 172.091 172.091 174.500 -2.409 RESID 185 (I): CA 57.666 57.666 58.938 -1.272 RESID 185 (I): CB 38.908 38.908 39.129 -0.221 RESID 185 (I): H 7.613 7.613 8.335 -0.722 RESID 187 (N): C 172.673 172.673 176.867 -4.194 RESID 187 (N): CA 55.536 55.536 54.728 0.808 RESID 187 (N): CB 37.925 37.925 37.957 -0.032 RESID 188 (T): N 123.644 123.644 115.042 8.602 RESID 188 (T): HA 4.508 4.508 3.983 0.525 RESID 188 (T): C 171.522 171.522 173.585 -2.063 RESID 188 (T): CA 62.363 62.363 64.870 -2.507 RESID 188 (T): CB 68.582 68.582 68.993 -0.411 RESID 188 (T): H 7.279 7.279 8.076 -0.797 RESID 189 (F): N 121.144 121.144 118.327 2.817 RESID 189 (F): HA 5.080 5.080 5.267 -0.187 RESID 189 (F): C 172.260 172.260 174.301 -2.041 RESID 189 (F): CA 56.610 56.610 56.817 -0.207 RESID 189 (F): CB 40.834 40.834 42.950 -2.115 RESID 189 (F): H 8.097 8.097 8.262 -0.165 RESID 190 (Q): N 120.566 120.566 120.050 0.516 RESID 190 (Q): HA 4.622 4.622 4.799 -0.177 RESID 190 (Q): C 171.540 171.540 174.716 -3.176 RESID 190 (Q): CA 54.152 54.152 54.808 -0.656 RESID 190 (Q): CB 31.691 31.691 31.402 0.289 RESID 190 (Q): H 9.314 9.314 9.432 -0.118 RESID 191 (I): N 122.333 122.333 122.448 -0.115 RESID 191 (I): HA 4.997 4.997 5.112 -0.115 RESID 191 (I): C 172.906 172.906 175.393 -2.487 RESID 191 (I): CA 59.643 59.643 58.079 1.564 RESID 191 (I): H 8.624 8.624 8.468 0.156 RESID 192 (D): N 126.308 126.308 129.355 -3.047 RESID 192 (D): HA 5.032 5.032 4.964 0.068 RESID 192 (D): C 172.063 172.063 175.190 -3.127 RESID 192 (D): CA 52.993 52.993 53.060 -0.067 RESID 192 (D): CB 43.177 43.177 42.130 1.047 RESID 192 (D): H 8.843 8.843 8.682 0.161 RESID 193 (V): N 123.579 123.579 124.899 -1.320 RESID 193 (V): HA 4.705 4.705 4.569 0.136 RESID 193 (V): C 171.710 171.710 175.144 -3.434 RESID 193 (V): CA 61.806 61.806 62.312 -0.506 RESID 193 (V): CB 32.648 32.648 32.269 0.379 RESID 193 (V): H 8.972 8.972 8.478 0.494 RESID 194 (M): N 124.621 124.621 123.528 1.093 RESID 194 (M): HA 5.051 5.051 5.151 -0.100 RESID 194 (M): C 171.699 171.699 175.601 -3.902 RESID 194 (M): CA 54.275 54.275 54.356 -0.081 RESID 194 (M): H 9.351 9.351 8.714 0.637 RESID 199 (P): C 174.141 174.141 176.492 -2.351 RESID 199 (P): CA 62.910 62.910 62.581 0.329 RESID 199 (P): CB 31.984 31.984 32.454 -0.470 RESID 200 (L): N 124.333 124.333 119.424 4.909 RESID 200 (L): C 173.978 173.978 176.024 -2.046 RESID 200 (L): CA 55.005 55.005 53.346 1.659 RESID 200 (L): H 8.946 8.946 7.888 1.058 RESID 201 (K): N 119.490 119.490 120.180 -0.690 RESID 201 (K): C 173.812 173.812 177.137 -3.325 RESID 201 (K): CA 55.172 55.172 54.961 0.211 RESID 201 (K): H 6.156 6.156 7.536 -1.380 RESID 202 (D): N 118.769 118.769 122.810 -4.041 RESID 202 (D): C 173.325 173.325 177.244 -3.919 RESID 202 (D): CA 57.083 57.083 56.688 0.395 RESID 202 (D): CB 42.097 42.097 39.856 2.241 RESID 202 (D): H 8.323 8.323 8.785 -0.462 RESID 203 (Y): N 123.912 123.912 114.469 9.443 RESID 203 (Y): HA 4.677 4.677 4.352 0.325 RESID 203 (Y): C 173.865 173.865 175.376 -1.511 RESID 203 (Y): CA 55.428 55.428 57.777 -2.349 RESID 203 (Y): CB 37.311 37.311 37.950 -0.638 RESID 203 (Y): H 6.415 6.415 7.396 -0.981 RESID 204 (Y): N 121.987 121.987 120.694 1.293 RESID 204 (Y): HA 4.325 4.325 4.471 -0.146 RESID 204 (Y): C 174.129 174.129 176.537 -2.408 RESID 204 (Y): CA 55.694 55.694 57.467 -1.773 RESID 204 (Y): CB 37.095 37.095 36.727 0.368 RESID 204 (Y): H 7.017 7.017 6.991 0.026 RESID 205 (T): N 112.182 112.182 116.560 -4.378 RESID 205 (T): C 173.922 173.922 176.231 -2.309 RESID 205 (T): CA 60.143 60.143 61.148 -1.005 RESID 205 (T): CB 71.736 71.736 70.445 1.291 RESID 205 (T): H 9.295 9.295 9.246 0.049 RESID 206 (L): C 176.059 176.059 178.778 -2.719 RESID 206 (L): CA 58.235 58.235 58.814 -0.579 RESID 206 (L): CB 41.167 41.167 41.852 -0.685 RESID 207 (M): N 116.945 116.945 118.241 -1.296 RESID 207 (M): HA 4.014 4.014 3.924 0.090 RESID 207 (M): C 174.892 174.892 178.172 -3.280 RESID 207 (M): CA 58.351 58.351 59.685 -1.334 RESID 207 (M): CB 32.856 32.856 31.899 0.957 RESID 207 (M): H 7.906 7.906 7.996 -0.090 RESID 208 (D): N 119.614 119.614 120.151 -0.537 RESID 208 (D): HA 4.124 4.124 4.295 -0.171 RESID 208 (D): C 175.552 175.552 178.754 -3.202 RESID 208 (D): CA 58.021 58.021 57.414 0.607 RESID 208 (D): CB 40.463 40.463 39.904 0.559 RESID 208 (D): H 8.028 8.028 8.179 -0.151 RESID 209 (I): N 118.640 118.640 119.929 -1.289 RESID 209 (I): HA 3.404 3.404 3.582 -0.178 RESID 209 (I): C 174.173 174.173 177.711 -3.538 RESID 209 (I): CA 64.926 64.926 65.351 -0.425 RESID 209 (I): CB 37.446 37.446 37.608 -0.162 RESID 209 (I): H 7.881 7.881 8.030 -0.149 RESID 210 (A): N 119.732 119.732 122.722 -2.990 RESID 210 (A): HA 4.100 4.100 4.047 0.053 RESID 210 (A): C 176.500 176.500 179.615 -3.115 RESID 210 (A): CA 55.106 55.106 55.189 -0.083 RESID 210 (A): CB 18.765 18.765 18.111 0.653 RESID 210 (A): H 8.095 8.095 8.036 0.059 RESID 211 (Y): N 116.591 116.591 119.984 -3.393 RESID 211 (Y): HA 4.451 4.451 4.199 0.252 RESID 211 (Y): C 176.207 176.207 178.249 -2.042 RESID 211 (Y): CA 60.611 60.611 61.837 -1.226 RESID 211 (Y): CB 38.703 38.703 38.718 -0.015 RESID 211 (Y): H 7.975 7.975 8.417 -0.442 RESID 212 (I): N 121.945 121.945 120.049 1.896 RESID 212 (I): HA 3.301 3.301 3.431 -0.130 RESID 212 (I): C 174.863 174.863 176.965 -2.102 RESID 212 (I): CA 65.063 65.063 64.790 0.274 RESID 212 (I): CB 38.612 38.612 37.878 0.734 RESID 212 (I): H 8.939 8.939 8.641 0.298 RESID 213 (Y): N 114.636 114.636 115.726 -1.090 RESID 213 (Y): HA 4.402 4.402 4.410 -0.008 RESID 213 (Y): C 172.046 172.046 175.451 -3.405 RESID 213 (Y): CA 58.603 58.603 57.621 0.982 RESID 213 (Y): CB 36.358 36.358 37.671 -1.313 RESID 213 (Y): H 7.689 7.689 8.148 -0.459 RESID 214 (T): N 114.063 114.063 114.533 -0.470 RESID 214 (T): HA 3.746 3.746 3.876 -0.130 RESID 214 (T): C 171.109 171.109 174.067 -2.958 RESID 214 (T): CA 62.092 62.092 63.113 -1.021 RESID 214 (T): CB 68.076 68.076 67.540 0.536 RESID 214 (T): H 7.401 7.401 7.519 -0.118 RESID 215 (W): N 122.261 122.261 121.947 0.314 RESID 215 (W): HA 4.943 4.943 4.535 0.408 RESID 215 (W): C 174.798 174.798 176.284 -1.486 RESID 215 (W): CA 57.240 57.240 58.407 -1.167 RESID 215 (W): CB 29.181 29.181 30.218 -1.037 RESID 215 (W): H 8.708 8.708 7.676 1.032 RESID 217 (R): C 171.332 171.332 174.304 -2.972 RESID 217 (R): CA 58.183 58.183 55.438 2.745 RESID 218 (N): N 115.764 115.764 118.123 -2.359 RESID 218 (N): C 171.914 171.914 175.343 -3.429 RESID 218 (N): CA 53.236 53.236 52.137 1.099 RESID 218 (N): CB 37.782 37.782 38.450 -0.668 RESID 218 (N): H 8.391 8.391 7.530 0.861 RESID 219 (G): N 124.764 124.764 113.576 11.188 RESID 219 (G): C 176.892 176.892 172.258 4.634 RESID 219 (G): CA 44.227 44.227 44.343 -0.116 RESID 219 (G): H 7.861 7.861 7.939 -0.078 RESID 220 (P): CA 63.087 63.087 62.440 0.647 RESID 221 (L): N 114.840 114.840 122.946 -8.106 RESID 221 (L): HA 3.850 3.850 4.101 -0.251 RESID 221 (L): CA 53.397 53.397 52.277 1.120 RESID 221 (L): H 8.807 8.807 8.040 0.767 RESID 222 (P): C 173.008 173.008 175.853 -2.845 RESID 222 (P): CA 62.281 62.281 61.788 0.493 RESID 223 (L): N 122.247 122.247 125.559 -3.312 RESID 223 (L): HA 5.058 5.058 5.048 0.010 RESID 223 (L): C 174.404 174.404 176.401 -1.997 RESID 223 (L): CA 52.670 52.670 53.494 -0.824 RESID 223 (L): CB 44.985 44.985 44.553 0.432 RESID 223 (L): H 8.647 8.647 8.831 -0.184 RESID 224 (K): N 119.916 119.916 119.133 0.783 RESID 224 (K): HA 5.788 5.788 5.742 0.046 RESID 224 (K): C 172.481 172.481 175.493 -3.012 RESID 224 (K): CA 54.000 54.000 54.049 -0.049 RESID 224 (K): H 8.914 8.914 8.907 0.007 RESID 225 (Y): N 116.282 116.282 116.975 -0.693 RESID 225 (Y): HA 5.924 5.924 5.821 0.103 RESID 225 (Y): C 178.853 178.853 172.846 6.007 RESID 225 (Y): CA 55.752 55.752 56.118 -0.366 RESID 225 (Y): CB 41.837 41.837 42.773 -0.935 RESID 225 (Y): H 8.548 8.548 8.436 0.112 RESID 226 (R): N 117.323 117.323 120.479 -3.156 RESID 226 (R): HA 4.808 4.808 4.299 0.509 RESID 226 (R): C 171.322 171.322 173.436 -2.114 RESID 226 (R): CA 53.931 53.931 55.605 -1.675 RESID 226 (R): H 8.700 8.700 8.511 0.189 RESID 227 (V): N 121.121 121.121 117.706 3.415 RESID 227 (V): HA 5.232 5.232 5.662 -0.430 RESID 227 (V): C 177.885 177.885 175.116 2.769 RESID 227 (V): CA 60.325 60.325 59.455 0.870 RESID 227 (V): CB 33.767 33.767 35.194 -1.427 RESID 227 (V): H 8.481 8.481 8.460 0.021 RESID 228 (R): N 123.851 123.851 124.543 -0.692 RESID 228 (R): CA 52.965 52.965 52.502 0.463 RESID 228 (R): H 9.015 9.015 9.100 -0.085 RESID 229 (P): C 174.052 174.052 176.450 -2.398 RESID 229 (P): CA 63.012 63.012 62.672 0.340 RESID 229 (P): CB 32.009 32.009 31.965 0.043 RESID 230 (T): N 115.722 115.722 117.143 -1.421 RESID 230 (T): HA 4.236 4.236 4.478 -0.242 RESID 230 (T): C 171.693 171.693 174.021 -2.328 RESID 230 (T): CA 62.551 62.551 61.358 1.193 RESID 230 (T): CB 69.865 69.865 70.490 -0.625 RESID 230 (T): H 8.073 8.073 8.076 -0.003 N HA C CA CB H RESID 33 (I): 2.956 0.479 -1.622 0.947 0.280 0.468 RESID 34 (L): -16.126 -0.157 -1.787 0.591 -2.869 0.200 RESID 35 (T): -3.541 0.550 6.988 -0.479 1.270 -0.035 RESID 36 (H): -0.210 0.031 -2.725 -0.871 0.425 0.126 RESID 37 (V): -1.666 0.815 -1.370 -0.952 0.806 -0.096 RESID 38 (I): -15.708 -0.078 -2.373 -0.751 -7.643 0.408 RESID 39 (E): -5.609 ----- -4.071 -1.012 -2.440 0.311 RESID 40 (G): 7.576 ----- -1.960 0.140 ----- -0.963 RESID 41 (F): 3.147 -0.109 -2.684 1.319 -3.129 0.416 RESID 42 (V): 2.324 -0.070 -2.482 0.388 -1.212 -0.000 RESID 43 (I): 1.602 0.027 -1.599 -0.206 0.002 0.407 RESID 44 (Q): ----- ----- -2.891 -0.691 ----- ----- RESID 45 (E): -0.979 -0.613 -3.283 0.039 -0.197 0.167 RESID 46 (G): 1.423 ----- 7.800 -1.311 ----- 0.169 RESID 47 (A): -0.950 -0.418 -2.539 0.563 0.420 0.741 RESID 48 (E): -6.901 0.093 4.681 -1.229 1.200 -1.020 RESID 51 (P): ----- ----- -3.385 -1.456 1.083 ----- RESID 52 (V): 2.214 0.187 -3.420 -2.312 0.467 0.696 RESID 53 (G): 6.829 ----- -3.803 -0.126 ----- 0.909 RESID 54 (R): 2.683 0.518 -1.581 -0.102 3.856 0.226 RESID 55 (S): 2.083 0.075 -3.523 -0.008 0.008 0.175 RESID 56 (S): -6.402 -0.014 -2.124 0.570 2.037 -0.382 RESID 57 (L): 4.532 0.318 -1.872 0.032 3.015 -0.066 RESID 58 (L): 4.631 -0.048 -3.039 0.171 -0.370 0.401 RESID 59 (V): -1.324 -0.043 -2.430 0.278 0.485 0.239 RESID 60 (G): -3.813 ----- -2.327 1.342 ----- -0.062 RESID 61 (N): -0.863 -0.091 -2.878 0.367 -0.193 -0.191 RESID 62 (L): -0.281 -0.057 -2.559 -0.507 -0.329 -0.223 RESID 63 (K): 0.809 -0.261 -2.287 1.312 -0.890 0.693 RESID 122 (K): 2.683 -0.208 -1.493 0.487 -1.975 0.618 RESID 123 (R): -0.126 -0.263 -3.483 0.407 -2.263 -0.092 RESID 124 (I): -4.298 0.239 -3.785 -2.656 0.936 -0.379 RESID 125 (I): 10.638 0.082 -2.532 -0.481 2.395 0.495 RESID 126 (T): -2.430 0.446 -2.588 -4.004 1.279 0.662 RESID 127 (D): -3.166 ----- -1.931 -0.491 0.885 -0.621 RESID 128 (D): -2.734 -0.120 -1.994 -0.718 0.354 0.139 RESID 129 (E): 0.468 -0.276 -2.155 2.015 -1.436 -0.055 RESID 130 (I): 0.048 -0.365 -2.333 -0.392 0.233 -0.376 RESID 131 (I): -1.210 0.013 -2.802 -0.727 -1.911 -0.052 RESID 132 (S): -3.115 -0.134 6.537 -0.664 0.358 -1.125 RESID 133 (L): 5.729 0.120 -0.411 0.132 1.347 0.592 RESID 134 (S): 5.642 0.059 6.246 0.736 1.410 0.540 RESID 135 (I): -3.639 -0.029 -2.211 -1.889 -0.172 0.274 RESID 136 (E): -1.840 -0.132 -3.076 0.396 0.527 -0.563 RESID 137 (F): 3.520 -0.084 -2.765 -1.381 0.555 0.035 RESID 138 (F): -15.750 0.253 4.260 -1.677 0.288 0.100 RESID 139 (D): 0.522 -0.293 -4.004 -0.582 2.732 -0.235 RESID 140 (Q): 3.828 -0.273 -4.218 -1.460 0.677 0.402 RESID 141 (N): -0.908 -0.044 -3.120 -0.614 0.541 0.419 RESID 142 (R): 1.297 -0.316 -1.855 2.045 0.046 0.323 RESID 143 (L): 3.435 0.192 -1.609 0.377 3.155 0.462 RESID 144 (D): 3.765 0.298 -1.110 -1.180 0.318 -0.027 RESID 145 (R): 2.511 -0.285 -1.088 1.151 -2.848 -0.118 RESID 146 (K): -0.670 -0.265 -2.941 1.695 -2.370 -0.285 RESID 147 (V): -2.912 0.477 -3.956 -4.867 1.018 -0.590 RESID 148 (N): 4.933 0.069 -4.429 -1.580 1.376 0.032 RESID 149 (K): 3.372 0.293 -4.517 -1.667 0.383 0.459 RESID 150 (D): 1.654 -0.005 -2.950 -1.461 -0.818 0.373 RESID 151 (K): 1.570 -0.292 -0.783 0.909 -1.594 0.001 RESID 152 (E): -8.197 -0.041 -1.852 -0.633 0.029 -0.407 RESID 153 (K): -5.199 -0.288 -1.913 1.290 -1.920 -0.897 RESID 154 (S): -0.272 0.162 -3.921 -1.555 0.565 -0.468 RESID 155 (K): -0.758 0.236 -2.183 -1.381 0.540 0.130 RESID 156 (E): 6.971 0.135 -1.350 -0.587 1.441 -0.338 RESID 157 (E): 3.057 -0.246 -1.806 0.871 0.925 -0.146 RESID 158 (V): -0.363 -0.119 -2.157 0.529 0.264 0.239 RESID 159 (N): -2.586 -0.164 -2.382 0.348 -0.807 -0.110 RESID 160 (D): -2.109 0.103 -2.258 0.771 1.824 -0.142 RESID 161 (K): 4.830 0.249 -2.434 1.272 -0.143 0.146 RESID 162 (R): ----- ----- -3.099 -1.506 ----- ----- RESID 163 (Y): 0.883 -1.353 -2.721 0.811 -2.208 -1.260 RESID 164 (L): -0.350 1.084 -2.194 -1.581 0.569 -0.638 RESID 165 (R): -3.529 -0.021 -0.920 0.046 -0.652 0.450 RESID 167 (P): ----- ----- -2.912 0.163 0.393 ----- RESID 168 (A): -3.198 -0.018 -4.915 -0.143 0.559 -0.463 RESID 169 (A): -5.316 -0.321 -3.771 -0.444 0.432 -0.246 RESID 170 (M): -1.413 -1.306 -3.258 1.037 -0.691 0.173 RESID 171 (T): -0.067 ----- -1.793 1.078 2.176 -0.695 RESID 172 (V): -0.412 -0.128 -2.782 -0.453 -0.611 -0.212 RESID 173 (M): 0.337 0.830 -2.054 0.150 ----- 0.471 RESID 174 (H): 0.776 ----- -2.718 3.308 1.385 0.185 RESID 175 (L): -0.784 -0.222 -2.228 0.177 0.401 -0.016 RESID 176 (R): 0.091 0.137 -3.132 0.862 -0.195 0.069 RESID 177 (K): 1.053 ----- -1.367 0.472 ----- -0.037 RESID 178 (F): -0.782 0.219 -3.299 -0.287 -0.795 0.792 RESID 179 (L): -5.053 -0.202 -2.907 -1.280 -0.316 -0.546 RESID 180 (R): -1.368 ----- -3.241 0.281 -0.417 -0.352 RESID 181 (S): -2.447 0.158 -3.357 -0.538 0.687 -0.514 RESID 182 (K): -2.455 0.218 -4.182 -2.126 -0.413 -0.206 RESID 183 (M): 0.721 -0.154 -3.563 1.593 1.836 -0.356 RESID 184 (D): 1.374 0.183 -3.095 -0.859 -0.174 0.110 RESID 185 (I): -1.604 -0.131 -2.409 -1.272 -0.221 -0.722 RESID 187 (N): ----- ----- -4.194 0.808 -0.032 ----- RESID 188 (T): 8.602 0.525 -2.063 -2.507 -0.411 -0.797 RESID 189 (F): 2.817 -0.187 -2.041 -0.207 -2.115 -0.165 RESID 190 (Q): 0.516 -0.177 -3.176 -0.656 0.289 -0.118 RESID 191 (I): -0.115 -0.115 -2.487 1.564 ----- 0.156 RESID 192 (D): -3.047 0.068 -3.127 -0.067 1.047 0.161 RESID 193 (V): -1.320 0.136 -3.434 -0.506 0.379 0.494 RESID 194 (M): 1.093 -0.100 -3.902 -0.081 ----- 0.637 RESID 199 (P): ----- ----- -2.351 0.329 -0.470 ----- RESID 200 (L): 4.909 ----- -2.046 1.659 ----- 1.058 RESID 201 (K): -0.690 ----- -3.325 0.211 ----- -1.380 RESID 202 (D): -4.041 ----- -3.919 0.395 2.241 -0.462 RESID 203 (Y): 9.443 0.325 -1.511 -2.349 -0.638 -0.981 RESID 204 (Y): 1.293 -0.146 -2.408 -1.773 0.368 0.026 RESID 205 (T): -4.378 ----- -2.309 -1.005 1.291 0.049 RESID 206 (L): ----- ----- -2.719 -0.579 -0.685 ----- RESID 207 (M): -1.296 0.090 -3.280 -1.334 0.957 -0.090 RESID 208 (D): -0.537 -0.171 -3.202 0.607 0.559 -0.151 RESID 209 (I): -1.289 -0.178 -3.538 -0.425 -0.162 -0.149 RESID 210 (A): -2.990 0.053 -3.115 -0.083 0.653 0.059 RESID 211 (Y): -3.393 0.252 -2.042 -1.226 -0.015 -0.442 RESID 212 (I): 1.896 -0.130 -2.102 0.274 0.734 0.298 RESID 213 (Y): -1.090 -0.008 -3.405 0.982 -1.313 -0.459 RESID 214 (T): -0.470 -0.130 -2.958 -1.021 0.536 -0.118 RESID 215 (W): 0.314 0.408 -1.486 -1.167 -1.037 1.032 RESID 217 (R): ----- ----- -2.972 2.745 ----- ----- RESID 218 (N): -2.359 ----- -3.429 1.099 -0.668 0.861 RESID 219 (G): 11.188 ----- 4.634 -0.116 ----- -0.078 RESID 220 (P): ----- ----- ----- 0.647 ----- ----- RESID 221 (L): -8.106 -0.251 ----- 1.120 ----- 0.767 RESID 222 (P): ----- ----- -2.845 0.493 ----- ----- RESID 223 (L): -3.312 0.010 -1.997 -0.824 0.432 -0.184 RESID 224 (K): 0.783 0.046 -3.012 -0.049 ----- 0.007 RESID 225 (Y): -0.693 0.103 6.007 -0.366 -0.935 0.112 RESID 226 (R): -3.156 0.509 -2.114 -1.675 ----- 0.189 RESID 227 (V): 3.415 -0.430 2.769 0.870 -1.427 0.021 RESID 228 (R): -0.692 ----- ----- 0.463 ----- -0.085 RESID 229 (P): ----- ----- -2.398 0.340 0.043 ----- RESID 230 (T): -1.421 -0.242 -2.328 1.193 -0.625 -0.003 DATA CS_STAT_INFO N RMS: 4.329 ppm Count: 121 Average Difference: 0.273 +/- 4.339 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 104 Average Difference: 0.007 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 3.084 ppm Count: 129 Average Difference: 2.078 +/- 2.287 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 132 Average Difference: 0.177 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.461 ppm Count: 112 Average Difference: -0.043 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 121 Average Difference: 0.003 +/- 0.473 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 32 (Q): N 121.298 121.298 118.878 2.420 RESID 32 (Q): HA 4.377 4.377 4.072 0.305 RESID 32 (Q): C 172.890 172.890 174.426 -1.536 RESID 32 (Q): CA 55.993 55.993 56.782 -0.789 RESID 32 (Q): CB 29.849 29.849 27.550 2.299 RESID 32 (Q): H 8.505 8.505 8.706 -0.201 RESID 33 (I): N 122.786 122.786 117.677 5.109 RESID 33 (I): HA 4.788 4.788 4.504 0.284 RESID 33 (I): C 173.194 173.194 175.884 -2.690 RESID 33 (I): CA 60.032 60.032 59.017 1.015 RESID 33 (I): CB 38.885 38.885 38.290 0.595 RESID 33 (I): H 8.161 8.161 7.949 0.212 RESID 34 (L): N 112.004 112.004 128.558 -16.554 RESID 34 (L): HA 4.680 4.680 4.938 -0.258 RESID 34 (L): C 173.224 173.224 175.158 -1.934 RESID 34 (L): CA 53.839 53.839 53.670 0.169 RESID 34 (L): CB 44.080 44.080 47.035 -2.954 RESID 34 (L): H 9.039 9.039 9.048 -0.009 RESID 35 (T): N 117.414 117.414 121.523 -4.109 RESID 35 (T): HA 5.004 5.004 4.763 0.241 RESID 35 (T): C 180.434 180.434 173.620 6.814 RESID 35 (T): CA 62.229 62.229 63.184 -0.955 RESID 35 (T): CB 70.479 70.479 69.094 1.385 RESID 35 (T): H 8.286 8.286 8.507 -0.221 RESID 36 (H): N 125.760 125.760 127.272 -1.512 RESID 36 (H): HA 5.006 5.006 4.901 0.105 RESID 36 (H): C 171.018 171.018 173.454 -2.436 RESID 36 (H): CA 54.205 54.205 55.362 -1.157 RESID 36 (H): CB 34.594 34.594 33.545 1.048 RESID 36 (H): H 9.181 9.181 9.383 -0.202 RESID 37 (V): N 121.504 121.504 125.298 -3.794 RESID 37 (V): HA 5.039 5.039 4.292 0.747 RESID 37 (V): C 173.336 173.336 175.402 -2.066 RESID 37 (V): CA 61.320 61.320 61.868 -0.548 RESID 37 (V): CB 33.434 33.434 32.520 0.914 RESID 37 (V): H 8.694 8.694 8.037 0.657 RESID 38 (I): N 111.643 111.643 122.260 -10.617 RESID 38 (I): HA 4.558 4.558 4.863 -0.305 RESID 38 (I): C 171.603 171.603 174.771 -3.168 RESID 38 (I): CA 58.193 58.193 58.623 -0.430 RESID 38 (I): CB 34.552 34.552 41.802 -7.250 RESID 38 (I): H 9.079 9.079 8.119 0.960 RESID 39 (E): N 125.036 125.036 126.853 -1.817 RESID 39 (E): C 172.668 172.668 177.112 -4.444 RESID 39 (E): CA 57.321 57.321 58.195 -0.874 RESID 39 (E): CB 27.648 27.648 30.064 -2.416 RESID 39 (E): H 9.249 9.249 9.149 0.100 RESID 40 (G): N 119.870 119.870 112.519 7.351 RESID 40 (G): C 171.221 171.221 173.223 -2.002 RESID 40 (G): CA 45.098 45.098 44.941 0.157 RESID 40 (G): H 7.758 7.758 8.762 -1.004 RESID 41 (F): N 120.695 120.695 117.596 3.099 RESID 41 (F): HA 4.637 4.637 4.751 -0.114 RESID 41 (F): C 171.407 171.407 174.050 -2.643 RESID 41 (F): CA 57.729 57.729 56.503 1.226 RESID 41 (F): CB 39.975 39.975 42.885 -2.910 RESID 41 (F): H 8.261 8.261 7.774 0.487 RESID 42 (V): N 123.787 123.787 120.904 2.883 RESID 42 (V): HA 4.573 4.573 4.336 0.237 RESID 42 (V): C 172.696 172.696 175.358 -2.662 RESID 42 (V): CA 62.089 62.089 61.886 0.203 RESID 42 (V): CB 31.790 31.790 32.759 -0.969 RESID 42 (V): H 8.413 8.413 8.343 0.070 RESID 43 (I): N 125.407 125.407 124.193 1.214 RESID 43 (I): HA 4.694 4.694 4.670 0.024 RESID 43 (I): C 172.628 172.628 174.247 -1.619 RESID 43 (I): CA 59.100 59.100 59.516 -0.416 RESID 43 (I): CB 41.084 41.084 40.721 0.362 RESID 43 (I): H 9.105 9.105 8.963 0.142 RESID 44 (Q): C 171.672 171.672 174.569 -2.897 RESID 44 (Q): CA 54.045 54.045 54.656 -0.611 RESID 45 (E): N 122.954 122.954 123.720 -0.766 RESID 45 (E): HA 4.720 4.720 5.201 -0.481 RESID 45 (E): C 172.051 172.051 175.013 -2.962 RESID 45 (E): CA 54.192 54.192 54.029 0.163 RESID 45 (E): CB 33.970 33.970 34.097 -0.127 RESID 45 (E): H 9.416 9.416 8.960 0.456 RESID 46 (G): N 112.293 112.293 112.257 0.036 RESID 46 (G): C 179.548 179.548 172.307 7.241 RESID 46 (G): CA 44.639 44.639 46.384 -1.745 RESID 46 (G): H 9.171 9.171 8.783 0.388 RESID 47 (A): N 121.103 121.103 123.703 -2.600 RESID 47 (A): HA 4.686 4.686 4.978 -0.292 RESID 47 (A): C 173.899 173.899 175.523 -1.624 RESID 47 (A): CA 52.453 52.453 52.528 -0.075 RESID 47 (A): CB 20.089 20.089 19.459 0.630 RESID 47 (A): H 8.674 8.674 7.809 0.865 RESID 48 (E): N 116.354 116.354 122.572 -6.218 RESID 48 (E): HA 4.325 4.325 4.325 0.000 RESID 48 (E): C 179.222 179.222 174.279 4.943 RESID 48 (E): CA 52.544 52.544 53.351 -0.807 RESID 48 (E): CB 30.588 30.588 30.597 -0.009 RESID 48 (E): H 7.334 7.334 8.313 -0.979 RESID 51 (P): C 173.468 173.468 178.734 -5.266 RESID 51 (P): CA 63.282 63.282 66.478 -3.196 RESID 51 (P): CB 32.479 32.479 31.205 1.274 RESID 52 (V): N 120.185 120.185 116.753 3.432 RESID 52 (V): HA 4.198 4.198 3.707 0.491 RESID 52 (V): C 174.185 174.185 178.696 -4.511 RESID 52 (V): CA 62.465 62.465 65.120 -2.655 RESID 52 (V): CB 32.332 32.332 31.497 0.835 RESID 52 (V): H 8.382 8.382 7.762 0.620 RESID 53 (G): N 111.987 111.987 108.075 3.912 RESID 53 (G): C 171.018 171.018 175.178 -4.160 RESID 53 (G): CA 45.096 45.096 47.135 -2.039 RESID 53 (G): H 8.482 8.482 8.118 0.364 RESID 54 (R): N 120.598 120.598 121.732 -1.134 RESID 54 (R): HA 4.374 4.374 3.884 0.490 RESID 54 (R): C 173.702 173.702 178.536 -4.834 RESID 54 (R): CA 56.237 56.237 58.847 -2.610 RESID 54 (R): CB 31.165 31.165 30.029 1.136 RESID 54 (R): H 8.354 8.354 8.425 -0.071 RESID 55 (S): N 116.951 116.951 114.195 2.756 RESID 55 (S): HA 4.487 4.487 4.286 0.201 RESID 55 (S): C 172.151 172.151 176.326 -4.175 RESID 55 (S): CA 58.603 58.603 60.645 -2.042 RESID 55 (S): CB 64.023 64.023 62.114 1.909 RESID 55 (S): H 8.433 8.433 7.946 0.487 RESID 56 (S): N 118.366 118.366 118.811 -0.445 RESID 56 (S): HA 4.426 4.426 4.260 0.166 RESID 56 (S): C 171.790 171.790 176.223 -4.433 RESID 56 (S): CA 58.843 58.843 61.034 -2.191 RESID 56 (S): CB 63.886 63.886 62.725 1.161 RESID 56 (S): H 8.479 8.479 7.685 0.794 RESID 57 (L): N 123.132 123.132 122.124 1.008 RESID 57 (L): HA 4.332 4.332 4.169 0.163 RESID 57 (L): C 174.360 174.360 177.483 -3.123 RESID 57 (L): CA 55.644 55.644 56.042 -0.398 RESID 57 (L): CB 42.248 42.248 41.643 0.605 RESID 57 (L): H 8.188 8.188 7.390 0.798 RESID 58 (L): N 121.694 121.694 117.065 4.629 RESID 58 (L): HA 4.269 4.269 4.271 -0.002 RESID 58 (L): C 174.447 174.447 177.065 -2.618 RESID 58 (L): CA 55.206 55.206 54.845 0.361 RESID 58 (L): CB 42.166 42.166 42.213 -0.047 RESID 58 (L): H 8.048 8.048 7.431 0.617 RESID 59 (V): N 119.344 119.344 120.262 -0.918 RESID 59 (V): HA 4.104 4.104 4.032 0.072 RESID 59 (V): C 173.731 173.731 176.621 -2.890 RESID 59 (V): CA 62.265 62.265 62.375 -0.110 RESID 59 (V): CB 32.578 32.578 32.382 0.196 RESID 59 (V): H 7.869 7.869 7.280 0.589 RESID 60 (G): N 111.310 111.310 116.321 -5.011 RESID 60 (G): C 171.100 171.100 175.112 -4.012 RESID 60 (G): CA 45.423 45.423 45.149 0.274 RESID 60 (G): H 8.366 8.366 8.916 -0.550 RESID 61 (N): N 118.457 118.457 123.166 -4.709 RESID 61 (N): HA 4.731 4.731 4.699 0.032 RESID 61 (N): C 172.567 172.567 176.464 -3.897 RESID 61 (N): CA 53.239 53.239 53.506 -0.267 RESID 61 (N): CB 38.941 38.941 38.479 0.462 RESID 61 (N): H 8.271 8.271 8.600 -0.329 RESID 62 (L): N 122.057 122.057 120.129 1.928 RESID 62 (L): HA 4.338 4.338 4.350 -0.012 RESID 62 (L): C 174.594 174.594 177.962 -3.368 RESID 62 (L): CA 54.709 54.709 54.878 -0.169 RESID 62 (L): CB 42.355 42.355 41.412 0.943 RESID 62 (L): H 8.214 8.214 7.726 0.488 RESID 63 (K): N 120.704 120.704 120.191 0.513 RESID 63 (K): HA 4.320 4.320 3.987 0.333 RESID 63 (K): C 174.311 174.311 177.673 -3.362 RESID 63 (K): CA 56.465 56.465 57.806 -1.341 RESID 63 (K): CB 32.880 32.880 32.764 0.116 RESID 63 (K): H 8.235 8.235 7.515 0.720 RESID 122 (K): N 121.246 121.246 122.897 -1.651 RESID 122 (K): HA 4.329 4.329 4.107 0.222 RESID 122 (K): C 173.482 173.482 177.262 -3.780 RESID 122 (K): CA 56.356 56.356 58.065 -1.709 RESID 122 (K): CB 32.790 32.790 32.593 0.197 RESID 122 (K): H 8.210 8.210 8.651 -0.441 RESID 123 (R): N 121.492 121.492 116.863 4.629 RESID 123 (R): HA 4.328 4.328 4.144 0.184 RESID 123 (R): C 173.274 173.274 176.995 -3.721 RESID 123 (R): CA 56.241 56.241 56.655 -0.414 RESID 123 (R): CB 30.727 30.727 30.399 0.328 RESID 123 (R): H 8.268 8.268 7.684 0.584 RESID 124 (I): N 121.510 121.510 121.148 0.362 RESID 124 (I): HA 4.177 4.177 3.962 0.215 RESID 124 (I): C 173.010 173.010 174.917 -1.907 RESID 124 (I): CA 60.899 60.899 61.953 -1.054 RESID 124 (I): CB 38.785 38.785 38.342 0.443 RESID 124 (I): H 8.091 8.091 7.604 0.487 RESID 125 (I): N 124.636 124.636 126.350 -1.714 RESID 125 (I): HA 4.351 4.351 4.502 -0.151 RESID 125 (I): C 173.127 173.127 175.485 -2.358 RESID 125 (I): CA 60.493 60.493 59.087 1.406 RESID 125 (I): CB 38.996 38.996 42.122 -3.126 RESID 125 (I): H 8.164 8.164 7.819 0.345 RESID 126 (T): N 117.235 117.235 119.651 -2.416 RESID 126 (T): HA 4.549 4.549 4.226 0.323 RESID 126 (T): C 172.203 172.203 174.931 -2.728 RESID 126 (T): CA 61.451 61.451 64.574 -3.123 RESID 126 (T): CB 70.441 70.441 68.985 1.456 RESID 126 (T): H 8.284 8.284 8.561 -0.277 RESID 127 (D): N 120.162 120.162 122.453 -2.291 RESID 127 (D): C 173.340 173.340 175.225 -1.885 RESID 127 (D): CA 55.894 55.894 56.570 -0.676 RESID 127 (D): CB 41.182 41.182 40.389 0.793 RESID 127 (D): H 8.372 8.372 9.117 -0.745 RESID 128 (D): N 117.409 117.409 118.968 -1.559 RESID 128 (D): HA 4.655 4.655 4.724 -0.069 RESID 128 (D): C 173.399 173.399 175.353 -1.954 RESID 128 (D): CA 54.063 54.063 54.613 -0.550 RESID 128 (D): CB 41.032 41.032 40.663 0.369 RESID 128 (D): H 8.304 8.304 7.909 0.395 RESID 129 (E): N 120.471 120.471 120.006 0.465 RESID 129 (E): HA 4.275 4.275 4.518 -0.243 RESID 129 (E): C 172.748 172.748 174.895 -2.147 RESID 129 (E): CA 57.283 57.283 55.305 1.978 RESID 129 (E): CB 30.685 30.685 32.022 -1.337 RESID 129 (E): H 7.921 7.921 7.897 0.024 RESID 130 (I): N 123.434 123.434 123.345 0.089 RESID 130 (I): HA 4.483 4.483 4.773 -0.290 RESID 130 (I): C 172.738 172.738 175.049 -2.311 RESID 130 (I): CA 59.035 59.035 59.398 -0.363 RESID 130 (I): CB 38.860 38.860 38.577 0.284 RESID 130 (I): H 8.258 8.258 8.601 -0.343 RESID 131 (I): N 126.817 126.817 128.027 -1.210 RESID 131 (I): HA 4.505 4.505 4.478 0.027 RESID 131 (I): C 171.018 171.018 173.796 -2.778 RESID 131 (I): CA 59.216 59.216 59.948 -0.732 RESID 131 (I): CB 40.351 40.351 42.247 -1.896 RESID 131 (I): H 9.205 9.205 9.211 -0.006 RESID 132 (S): N 120.399 120.399 123.475 -3.076 RESID 132 (S): HA 5.168 5.168 5.255 -0.087 RESID 132 (S): C 180.340 180.340 173.790 6.550 RESID 132 (S): CA 55.977 55.977 56.644 -0.666 RESID 132 (S): CB 64.537 64.537 64.132 0.405 RESID 132 (S): H 7.556 7.556 8.663 -1.107 RESID 133 (L): N 126.365 126.365 120.625 5.740 RESID 133 (L): HA 5.478 5.478 5.304 0.174 RESID 133 (L): C 174.150 174.150 174.529 -0.379 RESID 133 (L): CA 54.284 54.284 54.155 0.129 RESID 133 (L): CB 47.364 47.364 46.016 1.348 RESID 133 (L): H 9.606 9.606 9.020 0.586 RESID 134 (S): N 119.299 119.299 113.648 5.651 RESID 134 (S): HA 5.402 5.402 5.286 0.116 RESID 134 (S): C 179.263 179.263 172.996 6.267 RESID 134 (S): CA 56.521 56.521 55.769 0.752 RESID 134 (S): CB 67.798 67.798 66.304 1.494 RESID 134 (S): H 9.215 9.215 8.648 0.567 RESID 135 (I): N 118.153 118.153 121.792 -3.639 RESID 135 (I): HA 5.059 5.059 5.088 -0.029 RESID 135 (I): C 171.321 171.321 173.552 -2.231 RESID 135 (I): CA 58.382 58.382 60.283 -1.901 RESID 135 (I): CB 41.079 41.079 41.260 -0.181 RESID 135 (I): H 8.849 8.849 8.635 0.214 RESID 136 (E): N 126.001 126.001 127.716 -1.715 RESID 136 (E): HA 4.736 4.736 4.906 -0.170 RESID 136 (E): C 171.027 171.027 174.059 -3.032 RESID 136 (E): CA 54.117 54.117 53.767 0.350 RESID 136 (E): CB 34.044 34.044 33.486 0.558 RESID 136 (E): H 8.108 8.108 8.713 -0.605 RESID 137 (F): N 125.556 125.556 122.063 3.493 RESID 137 (F): HA 3.933 3.933 4.010 -0.077 RESID 137 (F): C 172.214 172.214 174.943 -2.729 RESID 137 (F): CA 56.963 56.963 58.356 -1.393 RESID 137 (F): CB 39.855 39.855 39.315 0.540 RESID 137 (F): H 8.800 8.800 8.849 -0.049 RESID 138 (F): N 112.517 112.517 128.331 -15.814 RESID 138 (F): HA 4.262 4.262 4.014 0.248 RESID 138 (F): C 179.401 179.401 175.060 4.341 RESID 138 (F): CA 57.176 57.176 58.812 -1.635 RESID 138 (F): CB 40.511 40.511 40.236 0.275 RESID 138 (F): H 8.375 8.375 8.276 0.099 RESID 139 (D): N 123.775 123.775 123.368 0.407 RESID 139 (D): HA 4.174 4.174 4.357 -0.183 RESID 139 (D): C 172.982 172.982 176.536 -3.554 RESID 139 (D): CA 52.794 52.794 52.910 -0.116 RESID 139 (D): CB 41.805 41.805 38.926 2.879 RESID 139 (D): H 7.474 7.474 7.704 -0.230 RESID 140 (Q): N 122.811 122.811 120.189 2.622 RESID 140 (Q): HA 3.906 3.906 4.166 -0.260 RESID 140 (Q): C 173.219 173.219 177.515 -4.296 RESID 140 (Q): CA 57.008 57.008 58.389 -1.381 RESID 140 (Q): CB 29.069 29.069 28.748 0.321 RESID 140 (Q): H 8.166 8.166 7.771 0.395 RESID 141 (N): N 117.783 117.783 116.449 1.334 RESID 141 (N): HA 4.675 4.675 4.695 -0.020 RESID 141 (N): C 172.731 172.731 176.691 -3.960 RESID 141 (N): CA 53.989 53.989 55.027 -1.038 RESID 141 (N): CB 38.742 38.742 38.993 -0.251 RESID 141 (N): H 8.400 8.400 7.812 0.588 RESID 142 (R): N 119.984 119.984 117.132 2.852 RESID 142 (R): HA 4.209 4.209 4.357 -0.148 RESID 142 (R): C 173.887 173.887 176.202 -2.315 RESID 142 (R): CA 56.765 56.765 55.193 1.572 RESID 142 (R): CB 30.337 30.337 30.310 0.027 RESID 142 (R): H 7.752 7.752 8.096 -0.344 RESID 143 (L): N 121.665 121.665 118.293 3.372 RESID 143 (L): HA 4.236 4.236 3.968 0.268 RESID 143 (L): C 174.544 174.544 175.767 -1.223 RESID 143 (L): CA 55.734 55.734 55.473 0.261 RESID 143 (L): CB 42.130 42.130 39.136 2.994 RESID 143 (L): H 8.044 8.044 8.154 -0.110 RESID 144 (D): N 119.957 119.957 116.381 3.576 RESID 144 (D): HA 4.546 4.546 4.115 0.431 RESID 144 (D): C 173.546 173.546 174.765 -1.219 RESID 144 (D): CA 54.542 54.542 55.741 -1.199 RESID 144 (D): CB 41.024 41.024 40.171 0.853 RESID 144 (D): H 8.183 8.183 8.065 0.118 RESID 145 (R): N 120.612 120.612 116.842 3.770 RESID 145 (R): HA 4.298 4.298 4.546 -0.248 RESID 145 (R): C 173.562 173.562 174.883 -1.321 RESID 145 (R): CA 56.344 56.344 55.142 1.202 RESID 145 (R): CB 30.505 30.505 32.703 -2.199 RESID 145 (R): H 8.000 8.000 7.665 0.335 RESID 146 (K): N 121.531 121.531 121.869 -0.338 RESID 146 (K): HA 4.314 4.314 4.519 -0.205 RESID 146 (K): C 173.980 173.980 176.705 -2.725 RESID 146 (K): CA 56.645 56.645 54.742 1.903 RESID 146 (K): CB 32.685 32.685 34.904 -2.219 RESID 146 (K): H 8.265 8.265 8.491 -0.226 RESID 147 (V): N 119.729 119.729 126.947 -7.218 RESID 147 (V): HA 4.107 4.107 3.605 0.502 RESID 147 (V): C 173.039 173.039 177.179 -4.140 RESID 147 (V): CA 62.398 62.398 66.657 -4.259 RESID 147 (V): CB 32.767 32.767 31.831 0.936 RESID 147 (V): H 7.992 7.992 8.829 -0.837 RESID 148 (N): N 121.997 121.997 118.033 3.964 RESID 148 (N): HA 4.718 4.718 4.647 0.071 RESID 148 (N): C 172.554 172.554 177.302 -4.748 RESID 148 (N): CA 53.229 53.229 55.937 -2.708 RESID 148 (N): CB 39.067 39.067 37.908 1.159 RESID 148 (N): H 8.424 8.424 8.463 -0.039 RESID 149 (K): N 122.015 122.015 118.075 3.940 RESID 149 (K): HA 4.347 4.347 4.043 0.304 RESID 149 (K): C 173.647 173.647 178.289 -4.642 RESID 149 (K): CA 56.874 56.874 59.008 -2.134 RESID 149 (K): CB 32.805 32.805 32.307 0.498 RESID 149 (K): H 8.325 8.325 7.938 0.387 RESID 150 (D): N 120.233 120.233 117.703 2.530 RESID 150 (D): HA 4.577 4.577 4.593 -0.016 RESID 150 (D): C 173.697 173.697 177.220 -3.523 RESID 150 (D): CA 54.829 54.829 56.083 -1.254 RESID 150 (D): CB 41.141 41.141 41.586 -0.445 RESID 150 (D): H 8.304 8.304 8.124 0.180 RESID 151 (K): N 120.659 120.659 119.788 0.871 RESID 151 (K): HA 4.252 4.252 4.563 -0.311 RESID 151 (K): C 174.079 174.079 174.960 -0.881 RESID 151 (K): CA 56.884 56.884 54.670 2.214 RESID 151 (K): CB 32.810 32.810 33.085 -0.275 RESID 151 (K): H 8.112 8.112 8.213 -0.101 RESID 152 (E): N 120.662 120.662 126.183 -5.521 RESID 152 (E): HA 4.274 4.274 4.210 0.064 RESID 152 (E): C 173.964 173.964 176.435 -2.471 RESID 152 (E): CA 56.925 56.925 57.500 -0.575 RESID 152 (E): CB 29.986 29.986 29.810 0.176 RESID 152 (E): H 8.307 8.307 8.656 -0.349 RESID 153 (K): N 121.449 121.449 126.821 -5.372 RESID 153 (K): HA 4.318 4.318 4.527 -0.209 RESID 153 (K): C 174.037 174.037 176.340 -2.303 RESID 153 (K): CA 56.577 56.577 54.690 1.887 RESID 153 (K): CB 32.881 32.881 33.925 -1.044 RESID 153 (K): H 8.218 8.218 9.207 -0.989 RESID 154 (S): N 116.641 116.641 117.272 -0.631 RESID 154 (S): HA 4.441 4.441 4.338 0.103 RESID 154 (S): C 171.925 171.925 175.245 -3.320 RESID 154 (S): CA 58.614 58.614 60.110 -1.496 RESID 154 (S): CB 64.023 64.023 63.271 0.752 RESID 154 (S): H 8.281 8.281 8.424 -0.143 RESID 155 (K): N 122.684 122.684 120.769 1.915 RESID 155 (K): HA 4.316 4.316 4.234 0.082 RESID 155 (K): C 173.751 173.751 176.239 -2.488 RESID 155 (K): CA 56.743 56.743 57.102 -0.359 RESID 155 (K): CB 32.893 32.893 32.516 0.377 RESID 155 (K): H 8.301 8.301 7.867 0.434 RESID 156 (E): N 121.031 121.031 116.227 4.804 RESID 156 (E): HA 4.287 4.287 4.165 0.122 RESID 156 (E): C 173.666 173.666 175.161 -1.495 RESID 156 (E): CA 56.772 56.772 57.127 -0.354 RESID 156 (E): CB 30.159 30.159 27.450 2.709 RESID 156 (E): H 8.336 8.336 8.630 -0.294 RESID 157 (E): N 122.034 122.034 118.943 3.091 RESID 157 (E): HA 4.340 4.340 4.460 -0.120 RESID 157 (E): C 173.624 173.624 175.209 -1.585 RESID 157 (E): CA 56.491 56.491 56.134 0.357 RESID 157 (E): CB 30.342 30.342 30.321 0.021 RESID 157 (E): H 8.322 8.322 8.387 -0.065 RESID 158 (V): N 120.884 120.884 122.355 -1.471 RESID 158 (V): HA 4.161 4.161 4.229 -0.068 RESID 158 (V): C 172.971 172.971 174.426 -1.455 RESID 158 (V): CA 62.453 62.453 61.657 0.796 RESID 158 (V): CB 32.772 32.772 32.362 0.410 RESID 158 (V): H 8.145 8.145 7.952 0.193 RESID 159 (N): N 122.369 122.369 123.761 -1.392 RESID 159 (N): HA 4.837 4.837 4.855 -0.018 RESID 159 (N): C 171.947 171.947 173.851 -1.904 RESID 159 (N): CA 53.154 53.154 53.600 -0.446 RESID 159 (N): CB 39.298 39.298 40.420 -1.122 RESID 159 (N): H 8.484 8.484 8.729 -0.245 RESID 160 (D): N 121.605 121.605 127.438 -5.833 RESID 160 (D): HA 4.659 4.659 4.743 -0.084 RESID 160 (D): C 172.660 172.660 175.084 -2.424 RESID 160 (D): CA 54.725 54.725 53.077 1.648 RESID 160 (D): CB 41.617 41.617 40.009 1.608 RESID 160 (D): H 8.429 8.429 8.648 -0.219 RESID 161 (K): N 121.916 121.916 119.663 2.253 RESID 161 (K): HA 4.793 4.793 4.545 0.248 RESID 161 (K): C 172.337 172.337 175.854 -3.517 RESID 161 (K): CA 56.332 56.332 54.657 1.675 RESID 161 (K): CB 34.504 34.504 35.722 -1.218 RESID 161 (K): H 8.014 8.014 8.025 -0.011 RESID 162 (R): C 171.159 171.159 174.660 -3.501 RESID 162 (R): CA 53.416 53.416 54.166 -0.750 RESID 163 (Y): N 120.053 120.053 119.031 1.022 RESID 163 (Y): HA 4.132 4.132 5.400 -1.268 RESID 163 (Y): C 172.009 172.009 174.775 -2.766 RESID 163 (Y): CA 57.862 57.862 57.228 0.634 RESID 163 (Y): CB 39.659 39.659 41.546 -1.887 RESID 163 (Y): H 8.122 8.122 9.161 -1.039 RESID 164 (L): N 120.437 120.437 120.500 -0.063 RESID 164 (L): HA 6.000 6.000 4.851 1.149 RESID 164 (L): C 172.597 172.597 174.721 -2.124 RESID 164 (L): CA 52.695 52.695 54.230 -1.535 RESID 164 (L): CB 46.992 46.992 46.384 0.608 RESID 164 (L): H 8.813 8.813 9.432 -0.619 RESID 165 (R): N 122.353 122.353 125.733 -3.380 RESID 165 (R): HA 5.054 5.054 4.999 0.055 RESID 165 (R): C 173.555 173.555 174.455 -0.900 RESID 165 (R): CA 55.242 55.242 55.200 0.042 RESID 165 (R): CB 31.586 31.586 32.106 -0.520 RESID 165 (R): H 8.686 8.686 8.293 0.393 RESID 167 (P): C 174.132 174.132 176.791 -2.659 RESID 167 (P): CA 63.273 63.273 63.005 0.268 RESID 167 (P): CB 32.252 32.252 31.312 0.940 RESID 168 (A): N 125.486 125.486 129.327 -3.841 RESID 168 (A): HA 3.884 3.884 3.926 -0.042 RESID 168 (A): C 173.681 173.681 178.543 -4.862 RESID 168 (A): CA 54.670 54.670 54.817 -0.147 RESID 168 (A): CB 19.061 19.061 18.539 0.522 RESID 168 (A): H 8.532 8.532 8.860 -0.328 RESID 169 (A): N 114.049 114.049 119.169 -5.120 RESID 169 (A): HA 3.921 3.921 4.272 -0.351 RESID 169 (A): C 173.817 173.817 177.650 -3.833 RESID 169 (A): CA 52.201 52.201 52.581 -0.380 RESID 169 (A): CB 19.175 19.175 18.743 0.432 RESID 169 (A): H 7.850 7.850 8.076 -0.226 RESID 170 (M): N 117.453 117.453 119.645 -2.192 RESID 170 (M): HA 3.132 3.132 4.453 -1.321 RESID 170 (M): C 171.931 171.931 175.424 -3.493 RESID 170 (M): CA 57.039 57.039 54.988 2.051 RESID 170 (M): CB 33.494 33.494 34.167 -0.673 RESID 170 (M): H 7.336 7.336 7.358 -0.022 RESID 171 (T): N 112.924 112.924 114.006 -1.082 RESID 171 (T): C 174.458 174.458 176.409 -1.951 RESID 171 (T): CA 60.449 60.449 59.501 0.948 RESID 171 (T): CB 73.914 73.914 71.912 2.002 RESID 171 (T): H 8.158 8.158 8.975 -0.817 RESID 172 (V): N 121.351 121.351 121.828 -0.477 RESID 172 (V): HA 3.367 3.367 3.525 -0.158 RESID 172 (V): C 174.646 174.646 177.455 -2.809 RESID 172 (V): CA 66.934 66.934 67.422 -0.488 RESID 172 (V): CB 31.002 31.002 31.639 -0.636 RESID 172 (V): H 8.427 8.427 8.699 -0.272 RESID 173 (M): N 119.770 119.770 119.505 0.265 RESID 173 (M): HA 4.716 4.716 3.883 0.833 RESID 173 (M): C 175.761 175.761 177.811 -2.050 RESID 173 (M): CA 59.579 59.579 59.401 0.178 RESID 173 (M): H 8.274 8.274 7.861 0.413 RESID 174 (H): N 118.083 118.083 117.746 0.337 RESID 174 (H): C 175.143 175.143 178.068 -2.925 RESID 174 (H): CA 62.053 62.053 59.719 2.333 RESID 174 (H): CB 31.273 31.273 29.725 1.548 RESID 174 (H): H 7.546 7.546 7.458 0.088 RESID 175 (L): N 120.035 120.035 119.760 0.275 RESID 175 (L): HA 3.972 3.972 4.019 -0.047 RESID 175 (L): C 175.707 175.707 178.581 -2.874 RESID 175 (L): CA 57.665 57.665 57.915 -0.250 RESID 175 (L): CB 41.947 41.947 41.697 0.250 RESID 175 (L): H 8.087 8.087 8.122 -0.035 RESID 176 (R): N 119.522 119.522 119.859 -0.337 RESID 176 (R): HA 3.995 3.995 3.893 0.102 RESID 176 (R): C 175.173 175.173 178.214 -3.041 RESID 176 (R): CA 61.000 61.000 60.037 0.963 RESID 176 (R): CB 29.818 29.818 29.988 -0.170 RESID 176 (R): H 8.862 8.862 8.780 0.082 RESID 177 (K): N 118.824 118.824 117.749 1.075 RESID 177 (K): C 176.972 176.972 178.321 -1.349 RESID 177 (K): CA 60.238 60.238 59.756 0.482 RESID 177 (K): H 7.871 7.871 7.886 -0.015 RESID 178 (F): N 120.229 120.229 120.889 -0.660 RESID 178 (F): HA 4.563 4.563 4.106 0.457 RESID 178 (F): C 173.298 173.298 176.368 -3.070 RESID 178 (F): CA 60.877 60.877 61.087 -0.210 RESID 178 (F): CB 38.358 38.358 39.000 -0.642 RESID 178 (F): H 8.225 8.225 7.403 0.822 RESID 179 (L): N 116.477 116.477 121.476 -4.999 RESID 179 (L): HA 3.187 3.187 3.365 -0.178 RESID 179 (L): C 175.555 175.555 178.438 -2.883 RESID 179 (L): CA 57.350 57.350 58.602 -1.252 RESID 179 (L): CB 40.749 40.749 41.053 -0.304 RESID 179 (L): H 8.278 8.278 8.790 -0.512 RESID 180 (R): N 117.566 117.566 118.917 -1.351 RESID 180 (R): C 175.397 175.397 178.633 -3.236 RESID 180 (R): CA 60.099 60.099 59.810 0.289 RESID 180 (R): CB 29.593 29.593 30.005 -0.412 RESID 180 (R): H 8.313 8.313 8.646 -0.333 RESID 181 (S): N 111.700 111.700 114.135 -2.435 RESID 181 (S): HA 4.308 4.308 4.174 0.134 RESID 181 (S): C 173.386 173.386 176.737 -3.351 RESID 181 (S): CA 60.568 60.568 61.119 -0.551 RESID 181 (S): CB 63.358 63.358 62.749 0.609 RESID 181 (S): H 7.459 7.459 7.961 -0.502 RESID 182 (K): N 120.559 120.559 123.364 -2.805 RESID 182 (K): HA 4.023 4.023 3.811 0.212 RESID 182 (K): C 174.415 174.415 178.658 -4.243 RESID 182 (K): CA 56.469 56.469 58.448 -1.979 RESID 182 (K): CB 31.555 31.555 31.789 -0.234 RESID 182 (K): H 7.874 7.874 8.089 -0.215 RESID 183 (M): N 114.521 114.521 113.783 0.738 RESID 183 (M): HA 4.367 4.367 4.522 -0.155 RESID 183 (M): C 171.827 171.827 175.390 -3.563 RESID 183 (M): CA 54.994 54.994 53.403 1.591 RESID 183 (M): CB 33.545 33.545 31.709 1.836 RESID 183 (M): H 7.544 7.544 7.891 -0.347 RESID 184 (D): N 120.895 120.895 119.520 1.375 RESID 184 (D): HA 4.457 4.457 4.279 0.178 RESID 184 (D): C 172.168 172.168 175.264 -3.096 RESID 184 (D): CA 54.302 54.302 55.164 -0.862 RESID 184 (D): CB 39.505 39.505 39.681 -0.176 RESID 184 (D): H 7.818 7.818 7.708 0.110 RESID 185 (I): N 118.841 118.841 120.458 -1.617 RESID 185 (I): HA 4.376 4.376 4.507 -0.131 RESID 185 (I): C 172.091 172.091 174.502 -2.411 RESID 185 (I): CA 57.666 57.666 58.936 -1.270 RESID 185 (I): CB 38.908 38.908 39.132 -0.224 RESID 185 (I): H 7.613 7.613 8.337 -0.724 RESID 187 (N): C 172.673 172.673 176.865 -4.192 RESID 187 (N): CA 55.536 55.536 54.727 0.809 RESID 187 (N): CB 37.925 37.925 37.957 -0.032 RESID 188 (T): N 123.644 123.644 115.041 8.603 RESID 188 (T): HA 4.508 4.508 3.983 0.525 RESID 188 (T): C 171.522 171.522 173.582 -2.060 RESID 188 (T): CA 62.363 62.363 64.864 -2.501 RESID 188 (T): CB 68.582 68.582 68.992 -0.410 RESID 188 (T): H 7.279 7.279 8.076 -0.797 RESID 189 (F): N 121.144 121.144 118.341 2.803 RESID 189 (F): HA 5.080 5.080 5.268 -0.188 RESID 189 (F): C 172.260 172.260 174.301 -2.041 RESID 189 (F): CA 56.610 56.610 56.816 -0.206 RESID 189 (F): CB 40.834 40.834 42.947 -2.113 RESID 189 (F): H 8.097 8.097 8.262 -0.165 RESID 190 (Q): N 120.566 120.566 120.054 0.512 RESID 190 (Q): HA 4.622 4.622 4.798 -0.176 RESID 190 (Q): C 171.540 171.540 174.717 -3.177 RESID 190 (Q): CA 54.152 54.152 54.810 -0.658 RESID 190 (Q): CB 31.691 31.691 31.398 0.293 RESID 190 (Q): H 9.314 9.314 9.432 -0.118 RESID 191 (I): N 122.333 122.333 122.453 -0.120 RESID 191 (I): HA 4.997 4.997 5.113 -0.116 RESID 191 (I): C 172.906 172.906 175.395 -2.489 RESID 191 (I): CA 59.643 59.643 58.077 1.566 RESID 191 (I): H 8.624 8.624 8.468 0.156 RESID 192 (D): N 126.308 126.308 129.362 -3.054 RESID 192 (D): HA 5.032 5.032 4.965 0.067 RESID 192 (D): C 172.063 172.063 175.196 -3.133 RESID 192 (D): CA 52.993 52.993 53.068 -0.075 RESID 192 (D): CB 43.177 43.177 42.120 1.057 RESID 192 (D): H 8.843 8.843 8.684 0.159 RESID 193 (V): N 123.579 123.579 124.902 -1.323 RESID 193 (V): HA 4.705 4.705 4.575 0.130 RESID 193 (V): C 171.710 171.710 175.150 -3.440 RESID 193 (V): CA 61.806 61.806 62.316 -0.510 RESID 193 (V): CB 32.648 32.648 32.277 0.371 RESID 193 (V): H 8.972 8.972 8.481 0.491 RESID 194 (M): N 124.621 124.621 123.528 1.093 RESID 194 (M): HA 5.051 5.051 5.158 -0.107 RESID 194 (M): C 171.699 171.699 175.608 -3.909 RESID 194 (M): CA 54.275 54.275 54.361 -0.086 RESID 194 (M): H 9.351 9.351 8.719 0.632 RESID 199 (P): C 174.141 174.141 176.498 -2.357 RESID 199 (P): CA 62.910 62.910 62.585 0.325 RESID 199 (P): CB 31.984 31.984 32.457 -0.473 RESID 200 (L): N 124.333 124.333 119.434 4.899 RESID 200 (L): C 173.978 173.978 176.034 -2.056 RESID 200 (L): CA 55.005 55.005 53.355 1.650 RESID 200 (L): H 8.946 8.946 7.894 1.052 RESID 201 (K): N 119.490 119.490 120.186 -0.696 RESID 201 (K): C 173.812 173.812 177.147 -3.335 RESID 201 (K): CA 55.172 55.172 54.968 0.204 RESID 201 (K): H 6.156 6.156 7.545 -1.389 RESID 202 (D): N 118.769 118.769 122.809 -4.040 RESID 202 (D): C 173.325 173.325 177.269 -3.944 RESID 202 (D): CA 57.083 57.083 56.698 0.385 RESID 202 (D): CB 42.097 42.097 39.861 2.236 RESID 202 (D): H 8.323 8.323 8.792 -0.469 RESID 203 (Y): N 123.912 123.912 114.505 9.407 RESID 203 (Y): HA 4.677 4.677 4.382 0.295 RESID 203 (Y): C 173.865 173.865 175.403 -1.538 RESID 203 (Y): CA 55.428 55.428 57.806 -2.378 RESID 203 (Y): CB 37.311 37.311 37.965 -0.654 RESID 203 (Y): H 6.415 6.415 7.410 -0.995 RESID 204 (Y): N 121.987 121.987 120.714 1.273 RESID 204 (Y): HA 4.325 4.325 4.489 -0.164 RESID 204 (Y): C 174.129 174.129 176.569 -2.440 RESID 204 (Y): CA 55.694 55.694 57.496 -1.802 RESID 204 (Y): CB 37.095 37.095 36.741 0.354 RESID 204 (Y): H 7.017 7.017 7.012 0.005 RESID 205 (T): N 112.182 112.182 116.583 -4.401 RESID 205 (T): C 173.922 173.922 176.256 -2.334 RESID 205 (T): CA 60.143 60.143 61.179 -1.036 RESID 205 (T): CB 71.736 71.736 70.463 1.273 RESID 205 (T): H 9.295 9.295 9.265 0.030 RESID 206 (L): C 176.059 176.059 178.791 -2.732 RESID 206 (L): CA 58.235 58.235 58.834 -0.599 RESID 206 (L): CB 41.167 41.167 41.872 -0.705 RESID 207 (M): N 116.945 116.945 118.252 -1.307 RESID 207 (M): HA 4.014 4.014 3.927 0.087 RESID 207 (M): C 174.892 174.892 178.180 -3.288 RESID 207 (M): CA 58.351 58.351 59.691 -1.340 RESID 207 (M): CB 32.856 32.856 31.901 0.954 RESID 207 (M): H 7.906 7.906 8.004 -0.098 RESID 208 (D): N 119.614 119.614 120.158 -0.544 RESID 208 (D): HA 4.124 4.124 4.302 -0.178 RESID 208 (D): C 175.552 175.552 178.764 -3.212 RESID 208 (D): CA 58.021 58.021 57.423 0.598 RESID 208 (D): CB 40.463 40.463 39.914 0.549 RESID 208 (D): H 8.028 8.028 8.190 -0.162 RESID 209 (I): N 118.640 118.640 119.938 -1.298 RESID 209 (I): HA 3.404 3.404 3.593 -0.189 RESID 209 (I): C 174.173 174.173 177.717 -3.544 RESID 209 (I): CA 64.926 64.926 65.358 -0.432 RESID 209 (I): CB 37.446 37.446 37.621 -0.175 RESID 209 (I): H 7.881 7.881 8.041 -0.160 RESID 210 (A): N 119.732 119.732 122.745 -3.013 RESID 210 (A): HA 4.100 4.100 4.056 0.044 RESID 210 (A): C 176.500 176.500 179.622 -3.122 RESID 210 (A): CA 55.106 55.106 55.199 -0.093 RESID 210 (A): CB 18.765 18.765 18.116 0.648 RESID 210 (A): H 8.095 8.095 8.044 0.051 RESID 211 (Y): N 116.591 116.591 119.991 -3.400 RESID 211 (Y): HA 4.451 4.451 4.202 0.249 RESID 211 (Y): C 176.207 176.207 178.258 -2.051 RESID 211 (Y): CA 60.611 60.611 61.841 -1.230 RESID 211 (Y): CB 38.703 38.703 38.721 -0.018 RESID 211 (Y): H 7.975 7.975 8.426 -0.451 RESID 212 (I): N 121.945 121.945 120.066 1.879 RESID 212 (I): HA 3.301 3.301 3.436 -0.135 RESID 212 (I): C 174.863 174.863 176.969 -2.106 RESID 212 (I): CA 65.063 65.063 64.799 0.264 RESID 212 (I): CB 38.612 38.612 37.883 0.729 RESID 212 (I): H 8.939 8.939 8.711 0.228 RESID 213 (Y): N 114.636 114.636 115.731 -1.095 RESID 213 (Y): HA 4.402 4.402 4.418 -0.016 RESID 213 (Y): C 172.046 172.046 175.460 -3.414 RESID 213 (Y): CA 58.603 58.603 57.626 0.977 RESID 213 (Y): CB 36.358 36.358 37.682 -1.324 RESID 213 (Y): H 7.689 7.689 8.154 -0.465 RESID 214 (T): N 114.063 114.063 114.537 -0.474 RESID 214 (T): HA 3.746 3.746 3.882 -0.136 RESID 214 (T): C 171.109 171.109 174.078 -2.969 RESID 214 (T): CA 62.092 62.092 63.120 -1.028 RESID 214 (T): CB 68.076 68.076 67.547 0.529 RESID 214 (T): H 7.401 7.401 7.526 -0.125 RESID 215 (W): N 122.261 122.261 121.945 0.316 RESID 215 (W): HA 4.943 4.943 4.549 0.394 RESID 215 (W): C 174.798 174.798 176.300 -1.502 RESID 215 (W): CA 57.240 57.240 58.425 -1.185 RESID 215 (W): CB 29.181 29.181 30.229 -1.048 RESID 215 (W): H 8.708 8.708 7.685 1.023 RESID 217 (R): C 171.332 171.332 174.262 -2.930 RESID 217 (R): CA 58.183 58.183 55.439 2.744 RESID 218 (N): N 115.764 115.764 117.796 -2.032 RESID 218 (N): C 171.914 171.914 175.204 -3.290 RESID 218 (N): CA 53.236 53.236 52.026 1.210 RESID 218 (N): CB 37.782 37.782 38.463 -0.681 RESID 218 (N): H 8.391 8.391 7.507 0.884 RESID 219 (G): N 124.764 124.764 113.430 11.334 RESID 219 (G): C 176.892 176.892 172.302 4.590 RESID 219 (G): CA 44.227 44.227 44.439 -0.212 RESID 219 (G): H 7.861 7.861 7.824 0.037 RESID 220 (P): CA 63.087 63.087 62.511 0.576 RESID 221 (L): N 114.840 114.840 122.949 -8.109 RESID 221 (L): HA 3.850 3.850 4.134 -0.284 RESID 221 (L): CA 53.397 53.397 52.301 1.096 RESID 221 (L): H 8.807 8.807 8.027 0.780 RESID 222 (P): C 173.008 173.008 175.863 -2.855 RESID 222 (P): CA 62.281 62.281 61.813 0.468 RESID 223 (L): N 122.247 122.247 125.575 -3.328 RESID 223 (L): HA 5.058 5.058 5.060 -0.002 RESID 223 (L): C 174.404 174.404 176.408 -2.004 RESID 223 (L): CA 52.670 52.670 53.507 -0.837 RESID 223 (L): CB 44.985 44.985 44.560 0.425 RESID 223 (L): H 8.647 8.647 8.831 -0.184 RESID 224 (K): N 119.916 119.916 119.163 0.753 RESID 224 (K): HA 5.788 5.788 5.771 0.017 RESID 224 (K): C 172.481 172.481 175.515 -3.034 RESID 224 (K): CA 54.000 54.000 54.028 -0.028 RESID 224 (K): H 8.914 8.914 8.914 -0.000 RESID 225 (Y): N 116.282 116.282 116.978 -0.696 RESID 225 (Y): HA 5.924 5.924 5.822 0.102 RESID 225 (Y): C 178.853 178.853 172.852 6.001 RESID 225 (Y): CA 55.752 55.752 56.127 -0.375 RESID 225 (Y): CB 41.837 41.837 42.771 -0.934 RESID 225 (Y): H 8.548 8.548 8.419 0.129 RESID 226 (R): N 117.323 117.323 120.501 -3.178 RESID 226 (R): HA 4.808 4.808 4.301 0.507 RESID 226 (R): C 171.322 171.322 173.453 -2.131 RESID 226 (R): CA 53.931 53.931 55.608 -1.677 RESID 226 (R): H 8.700 8.700 8.516 0.184 RESID 227 (V): N 121.121 121.121 117.749 3.372 RESID 227 (V): HA 5.232 5.232 5.664 -0.432 RESID 227 (V): C 177.885 177.885 175.130 2.755 RESID 227 (V): CA 60.325 60.325 59.477 0.848 RESID 227 (V): CB 33.767 33.767 35.178 -1.411 RESID 227 (V): H 8.481 8.481 8.469 0.012 RESID 228 (R): N 123.851 123.851 124.564 -0.713 RESID 228 (R): CA 52.965 52.965 52.508 0.457 RESID 228 (R): H 9.015 9.015 9.099 -0.084 RESID 229 (P): C 174.052 174.052 176.453 -2.401 RESID 229 (P): CA 63.012 63.012 62.667 0.345 RESID 229 (P): CB 32.009 32.009 31.967 0.042 RESID 230 (T): N 115.722 115.722 117.144 -1.422 RESID 230 (T): HA 4.236 4.236 4.478 -0.242 RESID 230 (T): C 171.693 171.693 174.021 -2.328 RESID 230 (T): CA 62.551 62.551 61.360 1.191 RESID 230 (T): CB 69.865 69.865 70.488 -0.623 RESID 230 (T): H 8.073 8.073 8.076 -0.003 N HA C CA CB H RESID 33 (I): 5.109 0.284 -2.690 1.015 0.595 0.212 RESID 34 (L): -16.554 -0.258 -1.934 0.169 -2.954 -0.009 RESID 35 (T): -4.109 0.241 6.814 -0.955 1.385 -0.221 RESID 36 (H): -1.512 0.105 -2.436 -1.157 1.048 -0.202 RESID 37 (V): -3.794 0.747 -2.066 -0.548 0.914 0.657 RESID 38 (I): -10.617 -0.305 -3.168 -0.430 -7.250 0.960 RESID 39 (E): -1.817 ----- -4.444 -0.874 -2.416 0.100 RESID 40 (G): 7.351 ----- -2.002 0.157 ----- -1.004 RESID 41 (F): 3.099 -0.114 -2.643 1.226 -2.910 0.487 RESID 42 (V): 2.883 0.237 -2.662 0.203 -0.969 0.070 RESID 43 (I): 1.214 0.024 -1.619 -0.416 0.362 0.142 RESID 44 (Q): ----- ----- -2.897 -0.611 ----- ----- RESID 45 (E): -0.766 -0.481 -2.962 0.163 -0.127 0.456 RESID 46 (G): 0.036 ----- 7.241 -1.745 ----- 0.388 RESID 47 (A): -2.600 -0.292 -1.624 -0.075 0.630 0.865 RESID 48 (E): -6.218 0.000 4.943 -0.807 -0.009 -0.979 RESID 51 (P): ----- ----- -5.266 -3.196 1.274 ----- RESID 52 (V): 3.432 0.491 -4.511 -2.655 0.835 0.620 RESID 53 (G): 3.912 ----- -4.160 -2.039 ----- 0.364 RESID 54 (R): -1.134 0.490 -4.834 -2.610 1.136 -0.071 RESID 55 (S): 2.756 0.201 -4.175 -2.042 1.909 0.487 RESID 56 (S): -0.445 0.166 -4.433 -2.191 1.161 0.794 RESID 57 (L): 1.008 0.163 -3.123 -0.398 0.605 0.798 RESID 58 (L): 4.629 -0.002 -2.618 0.361 -0.047 0.617 RESID 59 (V): -0.918 0.072 -2.890 -0.110 0.196 0.589 RESID 60 (G): -5.011 ----- -4.012 0.274 ----- -0.550 RESID 61 (N): -4.709 0.032 -3.897 -0.267 0.462 -0.329 RESID 62 (L): 1.928 -0.012 -3.368 -0.169 0.943 0.488 RESID 63 (K): 0.513 0.333 -3.362 -1.341 0.116 0.720 RESID 122 (K): -1.651 0.222 -3.780 -1.709 0.197 -0.441 RESID 123 (R): 4.629 0.184 -3.721 -0.414 0.328 0.584 RESID 124 (I): 0.362 0.215 -1.907 -1.054 0.443 0.487 RESID 125 (I): -1.714 -0.151 -2.358 1.406 -3.126 0.345 RESID 126 (T): -2.416 0.323 -2.728 -3.123 1.456 -0.277 RESID 127 (D): -2.291 ----- -1.885 -0.676 0.793 -0.745 RESID 128 (D): -1.559 -0.069 -1.954 -0.550 0.369 0.395 RESID 129 (E): 0.465 -0.243 -2.147 1.978 -1.337 0.024 RESID 130 (I): 0.089 -0.290 -2.311 -0.363 0.284 -0.343 RESID 131 (I): -1.210 0.027 -2.778 -0.732 -1.896 -0.006 RESID 132 (S): -3.076 -0.087 6.550 -0.666 0.405 -1.107 RESID 133 (L): 5.740 0.174 -0.379 0.129 1.348 0.586 RESID 134 (S): 5.651 0.116 6.267 0.752 1.494 0.567 RESID 135 (I): -3.639 -0.029 -2.231 -1.901 -0.181 0.214 RESID 136 (E): -1.715 -0.170 -3.032 0.350 0.558 -0.605 RESID 137 (F): 3.493 -0.077 -2.729 -1.393 0.540 -0.049 RESID 138 (F): -15.814 0.248 4.341 -1.635 0.275 0.099 RESID 139 (D): 0.407 -0.183 -3.554 -0.116 2.879 -0.230 RESID 140 (Q): 2.622 -0.260 -4.296 -1.381 0.321 0.395 RESID 141 (N): 1.334 -0.020 -3.960 -1.038 -0.251 0.588 RESID 142 (R): 2.852 -0.148 -2.315 1.572 0.027 -0.344 RESID 143 (L): 3.372 0.268 -1.223 0.261 2.994 -0.110 RESID 144 (D): 3.576 0.431 -1.219 -1.199 0.853 0.118 RESID 145 (R): 3.770 -0.248 -1.321 1.202 -2.199 0.335 RESID 146 (K): -0.338 -0.205 -2.725 1.903 -2.219 -0.226 RESID 147 (V): -7.218 0.502 -4.140 -4.259 0.936 -0.837 RESID 148 (N): 3.964 0.071 -4.748 -2.708 1.159 -0.039 RESID 149 (K): 3.940 0.304 -4.642 -2.134 0.498 0.387 RESID 150 (D): 2.530 -0.016 -3.523 -1.254 -0.445 0.180 RESID 151 (K): 0.871 -0.311 -0.881 2.214 -0.275 -0.101 RESID 152 (E): -5.521 0.064 -2.471 -0.575 0.176 -0.349 RESID 153 (K): -5.372 -0.209 -2.303 1.887 -1.044 -0.989 RESID 154 (S): -0.631 0.103 -3.320 -1.496 0.752 -0.143 RESID 155 (K): 1.915 0.082 -2.488 -0.359 0.377 0.434 RESID 156 (E): 4.804 0.122 -1.495 -0.354 2.709 -0.294 RESID 157 (E): 3.091 -0.120 -1.585 0.357 0.021 -0.065 RESID 158 (V): -1.471 -0.068 -1.455 0.796 0.410 0.193 RESID 159 (N): -1.392 -0.018 -1.904 -0.446 -1.122 -0.245 RESID 160 (D): -5.833 -0.084 -2.424 1.648 1.608 -0.219 RESID 161 (K): 2.253 0.248 -3.517 1.675 -1.218 -0.011 RESID 162 (R): ----- ----- -3.501 -0.750 ----- ----- RESID 163 (Y): 1.022 -1.268 -2.766 0.634 -1.887 -1.039 RESID 164 (L): -0.063 1.149 -2.124 -1.535 0.608 -0.619 RESID 165 (R): -3.380 0.055 -0.900 0.042 -0.520 0.393 RESID 167 (P): ----- ----- -2.659 0.268 0.940 ----- RESID 168 (A): -3.841 -0.042 -4.862 -0.147 0.522 -0.328 RESID 169 (A): -5.120 -0.351 -3.833 -0.380 0.432 -0.226 RESID 170 (M): -2.192 -1.321 -3.493 2.051 -0.673 -0.022 RESID 171 (T): -1.082 ----- -1.951 0.948 2.002 -0.817 RESID 172 (V): -0.477 -0.158 -2.809 -0.488 -0.636 -0.272 RESID 173 (M): 0.265 0.833 -2.050 0.178 ----- 0.413 RESID 174 (H): 0.337 ----- -2.925 2.333 1.548 0.088 RESID 175 (L): 0.275 -0.047 -2.874 -0.250 0.250 -0.035 RESID 176 (R): -0.337 0.102 -3.041 0.963 -0.170 0.082 RESID 177 (K): 1.075 ----- -1.349 0.482 ----- -0.015 RESID 178 (F): -0.660 0.457 -3.070 -0.210 -0.642 0.822 RESID 179 (L): -4.999 -0.178 -2.883 -1.252 -0.304 -0.512 RESID 180 (R): -1.351 ----- -3.236 0.289 -0.412 -0.333 RESID 181 (S): -2.435 0.134 -3.351 -0.551 0.609 -0.502 RESID 182 (K): -2.805 0.212 -4.243 -1.979 -0.234 -0.215 RESID 183 (M): 0.738 -0.155 -3.563 1.591 1.836 -0.347 RESID 184 (D): 1.375 0.178 -3.096 -0.862 -0.176 0.110 RESID 185 (I): -1.617 -0.131 -2.411 -1.270 -0.224 -0.724 RESID 187 (N): ----- ----- -4.192 0.809 -0.032 ----- RESID 188 (T): 8.603 0.525 -2.060 -2.501 -0.410 -0.797 RESID 189 (F): 2.803 -0.188 -2.041 -0.206 -2.113 -0.165 RESID 190 (Q): 0.512 -0.176 -3.177 -0.658 0.293 -0.118 RESID 191 (I): -0.120 -0.116 -2.489 1.566 ----- 0.156 RESID 192 (D): -3.054 0.067 -3.133 -0.075 1.057 0.159 RESID 193 (V): -1.323 0.130 -3.440 -0.510 0.371 0.491 RESID 194 (M): 1.093 -0.107 -3.909 -0.086 ----- 0.632 RESID 199 (P): ----- ----- -2.357 0.325 -0.473 ----- RESID 200 (L): 4.899 ----- -2.056 1.650 ----- 1.052 RESID 201 (K): -0.696 ----- -3.335 0.204 ----- -1.389 RESID 202 (D): -4.040 ----- -3.944 0.385 2.236 -0.469 RESID 203 (Y): 9.407 0.295 -1.538 -2.378 -0.654 -0.995 RESID 204 (Y): 1.273 -0.164 -2.440 -1.802 0.354 0.005 RESID 205 (T): -4.401 ----- -2.334 -1.036 1.273 0.030 RESID 206 (L): ----- ----- -2.732 -0.599 -0.705 ----- RESID 207 (M): -1.307 0.087 -3.288 -1.340 0.954 -0.098 RESID 208 (D): -0.544 -0.178 -3.212 0.598 0.549 -0.162 RESID 209 (I): -1.298 -0.189 -3.544 -0.432 -0.175 -0.160 RESID 210 (A): -3.013 0.044 -3.122 -0.093 0.648 0.051 RESID 211 (Y): -3.400 0.249 -2.051 -1.230 -0.018 -0.451 RESID 212 (I): 1.879 -0.135 -2.106 0.264 0.729 0.228 RESID 213 (Y): -1.095 -0.016 -3.414 0.977 -1.324 -0.465 RESID 214 (T): -0.474 -0.136 -2.969 -1.028 0.529 -0.125 RESID 215 (W): 0.316 0.394 -1.502 -1.185 -1.048 1.023 RESID 217 (R): ----- ----- -2.930 2.744 ----- ----- RESID 218 (N): -2.032 ----- -3.290 1.210 -0.681 0.884 RESID 219 (G): 11.334 ----- 4.590 -0.212 ----- 0.037 RESID 220 (P): ----- ----- ----- 0.576 ----- ----- RESID 221 (L): -8.109 -0.284 ----- 1.096 ----- 0.780 RESID 222 (P): ----- ----- -2.855 0.468 ----- ----- RESID 223 (L): -3.328 -0.002 -2.004 -0.837 0.425 -0.184 RESID 224 (K): 0.753 0.017 -3.034 -0.028 ----- -0.000 RESID 225 (Y): -0.696 0.102 6.001 -0.375 -0.934 0.129 RESID 226 (R): -3.178 0.507 -2.131 -1.677 ----- 0.184 RESID 227 (V): 3.372 -0.432 2.755 0.848 -1.411 0.012 RESID 228 (R): -0.713 ----- ----- 0.457 ----- -0.084 RESID 229 (P): ----- ----- -2.401 0.345 0.042 ----- RESID 230 (T): -1.422 -0.242 -2.328 1.191 -0.623 -0.003 DATA CS_STAT_INFO N RMS: 4.047 ppm Count: 121 Average Difference: 0.366 +/- 4.047 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 104 Average Difference: -0.025 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 3.242 ppm Count: 129 Average Difference: 2.245 +/- 2.347 ppm DATA CS_STAT_INFO CA RMS: 1.281 ppm Count: 132 Average Difference: 0.286 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 112 Average Difference: -0.088 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 121 Average Difference: -0.004 +/- 0.497 ppm