For BMRB entry 17927: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.284 -0.163 RESID 2 (S): CA 57.293 57.293 59.620 -2.327 RESID 2 (S): CB 63.545 63.545 63.561 -0.016 RESID 3 (L): HA 4.432 4.432 3.956 0.476 RESID 3 (L): C 177.383 177.383 176.185 1.198 RESID 3 (L): CA 55.575 55.575 57.798 -2.223 RESID 3 (L): CB 42.584 42.584 41.170 1.414 RESID 4 (R): N 122.080 122.080 115.748 6.332 RESID 4 (R): HA 4.384 4.384 4.298 0.086 RESID 4 (R): C 176.410 176.410 176.724 -0.314 RESID 4 (R): CA 56.269 56.269 55.821 0.449 RESID 4 (R): CB 30.842 30.842 30.714 0.128 RESID 4 (R): H 8.410 8.410 8.364 0.046 RESID 5 (S): N 117.023 117.023 117.735 -0.712 RESID 5 (S): HA 4.423 4.423 4.444 -0.021 RESID 5 (S): C 175.039 175.039 175.446 -0.407 RESID 5 (S): CA 58.605 58.605 59.670 -1.065 RESID 5 (S): CB 64.044 64.044 63.867 0.177 RESID 5 (S): H 8.292 8.292 8.268 0.024 RESID 6 (G): N 110.718 110.718 109.571 1.147 RESID 6 (G): C 173.654 173.654 172.839 0.815 RESID 6 (G): CA 45.273 45.273 45.340 -0.067 RESID 6 (G): H 8.446 8.446 8.276 0.170 RESID 7 (N): N 119.287 119.287 120.180 -0.893 RESID 7 (N): HA 5.024 5.024 5.195 -0.171 RESID 7 (N): C 173.672 173.672 173.171 0.501 RESID 7 (N): CA 51.357 51.357 50.439 0.918 RESID 7 (N): CB 38.927 38.927 40.007 -1.080 RESID 7 (N): H 8.273 8.273 7.850 0.423 RESID 8 (P): HA 4.447 4.447 4.620 -0.173 RESID 8 (P): C 176.899 176.899 175.807 1.092 RESID 8 (P): CA 63.429 63.429 62.994 0.435 RESID 8 (P): CB 32.216 32.216 31.899 0.317 RESID 9 (S): N 115.642 115.642 120.943 -5.301 RESID 9 (S): HA 4.415 4.415 4.550 -0.135 RESID 9 (S): C 174.714 174.714 174.571 0.143 RESID 9 (S): CA 58.488 58.488 57.586 0.902 RESID 9 (S): CB 64.048 64.048 65.595 -1.547 RESID 9 (S): H 8.336 8.336 7.992 0.344 RESID 10 (A): N 126.808 126.808 123.038 3.770 RESID 10 (A): HA 4.262 4.262 4.552 -0.290 RESID 10 (A): C 177.233 177.233 177.004 0.229 RESID 10 (A): CA 53.230 53.230 54.396 -1.166 RESID 10 (A): CB 19.187 19.187 17.991 1.196 RESID 10 (A): H 8.137 8.137 8.988 -0.851 RESID 11 (A): N 120.449 120.449 123.361 -2.912 RESID 11 (A): HA 4.261 4.261 4.356 -0.095 RESID 11 (A): C 177.469 177.469 176.811 0.658 RESID 11 (A): CA 52.475 52.475 51.620 0.855 RESID 11 (A): CB 19.485 19.485 17.937 1.548 RESID 11 (A): H 7.851 7.851 7.749 0.102 RESID 12 (S): N 114.186 114.186 115.820 -1.634 RESID 12 (S): HA 4.312 4.312 4.005 0.307 RESID 12 (S): C 173.593 173.593 173.442 0.151 RESID 12 (S): CA 58.099 58.099 59.200 -1.101 RESID 12 (S): CB 63.320 63.320 62.175 1.145 RESID 12 (S): H 7.990 7.990 8.184 -0.194 RESID 13 (F): N 118.092 118.092 121.073 -2.981 RESID 13 (F): HA 4.780 4.780 4.720 0.060 RESID 13 (F): C 174.220 174.220 173.994 0.226 RESID 13 (F): CA 56.717 56.717 55.790 0.927 RESID 13 (F): CB 41.151 41.151 41.342 -0.191 RESID 13 (F): H 7.147 7.147 7.392 -0.245 RESID 14 (S): N 116.456 116.456 114.897 1.559 RESID 14 (S): HA 5.162 5.162 5.091 0.071 RESID 14 (S): C 172.626 172.626 173.093 -0.467 RESID 14 (S): CA 57.390 57.390 57.622 -0.232 RESID 14 (S): CB 64.518 64.518 64.621 -0.103 RESID 14 (S): H 7.616 7.616 8.295 -0.679 RESID 15 (Y): N 122.384 122.384 123.890 -1.506 RESID 15 (Y): HA 5.206 5.206 5.048 0.158 RESID 15 (Y): C 172.543 172.543 173.381 -0.838 RESID 15 (Y): CA 55.946 55.946 56.119 -0.173 RESID 15 (Y): CB 43.227 43.227 42.219 1.008 RESID 15 (Y): H 8.558 8.558 9.344 -0.786 RESID 16 (P): HA 5.109 5.109 5.076 0.033 RESID 16 (P): C 176.475 176.475 176.306 0.169 RESID 16 (P): CA 61.981 61.981 62.057 -0.076 RESID 16 (P): CB 32.662 32.662 32.044 0.618 RESID 17 (D): N 119.834 119.834 125.450 -5.616 RESID 17 (D): HA 5.739 5.739 4.823 0.916 RESID 17 (D): C 180.740 180.740 178.183 2.557 RESID 17 (D): CA 51.717 51.717 53.575 -1.858 RESID 17 (D): CB 42.561 42.561 43.248 -0.687 RESID 17 (D): H 8.643 8.643 8.880 -0.237 RESID 18 (I): N 118.340 118.340 123.143 -4.803 RESID 18 (I): HA 4.451 4.451 3.701 0.750 RESID 18 (I): C 175.742 175.742 177.867 -2.125 RESID 18 (I): CA 61.894 61.894 63.949 -2.055 RESID 18 (I): CB 39.240 39.240 37.260 1.980 RESID 18 (I): H 8.450 8.450 8.937 -0.487 RESID 19 (N): N 119.377 119.377 116.901 2.476 RESID 19 (N): HA 5.015 5.015 4.539 0.476 RESID 19 (N): C 175.892 175.892 176.216 -0.324 RESID 19 (N): CA 53.307 53.307 54.599 -1.292 RESID 19 (N): CB 39.825 39.825 39.006 0.819 RESID 19 (N): H 8.376 8.376 8.658 -0.282 RESID 20 (G): N 109.535 109.535 107.333 2.202 RESID 20 (G): C 174.285 174.285 173.049 1.236 RESID 20 (G): CA 45.793 45.793 44.660 1.133 RESID 20 (G): H 8.539 8.539 8.458 0.081 RESID 21 (K): N 124.675 124.675 121.245 3.430 RESID 21 (K): HA 4.443 4.443 4.549 -0.106 RESID 21 (K): C 176.537 176.537 176.098 0.439 RESID 21 (K): CA 55.444 55.444 54.993 0.451 RESID 21 (K): CB 32.754 32.754 33.791 -1.037 RESID 21 (K): H 8.608 8.608 7.563 1.045 RESID 22 (T): N 120.666 120.666 123.636 -2.970 RESID 22 (T): HA 4.087 4.087 4.352 -0.265 RESID 22 (T): C 174.431 174.431 174.172 0.259 RESID 22 (T): CA 64.292 64.292 64.006 0.286 RESID 22 (T): CB 69.069 69.069 68.061 1.008 RESID 22 (T): H 8.595 8.595 8.871 -0.276 RESID 23 (V): N 131.207 131.207 130.081 1.126 RESID 23 (V): HA 4.192 4.192 4.374 -0.182 RESID 23 (V): C 174.244 174.244 174.985 -0.741 RESID 23 (V): CA 62.456 62.456 61.404 1.052 RESID 23 (V): CB 33.791 33.791 32.648 1.143 RESID 23 (V): H 8.937 8.937 9.246 -0.309 RESID 24 (S): N 120.787 120.787 122.757 -1.970 RESID 24 (S): HA 5.407 5.407 5.236 0.171 RESID 24 (S): C 176.169 176.169 174.316 1.853 RESID 24 (S): CA 55.135 55.135 56.301 -1.166 RESID 24 (S): CB 65.646 65.646 65.775 -0.128 RESID 24 (S): H 8.554 8.554 9.514 -0.960 RESID 25 (L): N 124.332 124.332 120.253 4.079 RESID 25 (L): HA 3.687 3.687 4.062 -0.375 RESID 25 (L): C 179.364 179.364 176.558 2.806 RESID 25 (L): CA 58.217 58.217 54.977 3.240 RESID 25 (L): CB 40.538 40.538 41.106 -0.569 RESID 25 (L): H 7.811 7.811 8.068 -0.257 RESID 26 (A): N 119.799 119.799 120.528 -0.729 RESID 26 (A): HA 3.993 3.993 4.238 -0.245 RESID 26 (A): C 179.719 179.719 178.258 1.461 RESID 26 (A): CA 54.663 54.663 52.984 1.679 RESID 26 (A): CB 18.323 18.323 19.717 -1.394 RESID 26 (A): H 8.099 8.099 7.358 0.741 RESID 27 (D): N 116.553 116.553 119.050 -2.497 RESID 27 (D): HA 4.473 4.473 4.380 0.093 RESID 27 (D): C 176.915 176.915 177.292 -0.377 RESID 27 (D): CA 56.251 56.251 56.573 -0.322 RESID 27 (D): CB 40.788 40.788 40.973 -0.185 RESID 27 (D): H 7.572 7.572 7.629 -0.057 RESID 28 (L): N 118.950 118.950 115.634 3.316 RESID 28 (L): HA 4.233 4.233 3.800 0.433 RESID 28 (L): C 175.542 175.542 176.186 -0.644 RESID 28 (L): CA 53.706 53.706 54.627 -0.921 RESID 28 (L): CB 41.049 41.049 42.143 -1.094 RESID 28 (L): H 7.363 7.363 7.400 -0.037 RESID 29 (K): N 118.429 118.429 120.364 -1.935 RESID 29 (K): HA 4.352 4.352 4.144 0.208 RESID 29 (K): C 178.063 178.063 177.393 0.670 RESID 29 (K): CA 57.777 57.777 57.792 -0.015 RESID 29 (K): CB 33.440 33.440 32.398 1.042 RESID 29 (K): H 6.780 6.780 7.213 -0.433 RESID 30 (G): N 112.426 112.426 114.557 -2.131 RESID 30 (G): C 173.801 173.801 172.860 0.941 RESID 30 (G): CA 44.611 44.611 44.961 -0.350 RESID 30 (G): H 9.398 9.398 9.083 0.315 RESID 31 (K): N 119.295 119.295 120.660 -1.365 RESID 31 (K): HA 4.152 4.152 4.855 -0.703 RESID 31 (K): C 173.862 173.862 174.941 -1.079 RESID 31 (K): CA 55.188 55.188 54.832 0.356 RESID 31 (K): CB 36.968 36.968 35.655 1.313 RESID 31 (K): H 7.496 7.496 7.315 0.181 RESID 32 (Y): N 116.984 116.984 122.245 -5.261 RESID 32 (Y): HA 4.157 4.157 4.524 -0.367 RESID 32 (Y): C 175.226 175.226 176.159 -0.933 RESID 32 (Y): CA 60.590 60.590 60.436 0.154 RESID 32 (Y): CB 39.121 39.121 38.565 0.556 RESID 32 (Y): H 7.521 7.521 8.400 -0.879 RESID 33 (I): N 118.052 118.052 122.113 -4.061 RESID 33 (I): HA 4.907 4.907 4.385 0.522 RESID 33 (I): C 174.308 174.308 174.390 -0.082 RESID 33 (I): CA 60.702 60.702 60.544 0.158 RESID 33 (I): CB 41.616 41.616 40.010 1.606 RESID 33 (I): H 8.467 8.467 8.710 -0.243 RESID 34 (Y): N 130.242 130.242 128.936 1.306 RESID 34 (Y): HA 5.526 5.526 5.302 0.224 RESID 34 (Y): C 174.245 174.245 173.662 0.583 RESID 34 (Y): CA 56.158 56.158 55.831 0.327 RESID 34 (Y): CB 40.133 40.133 41.136 -1.002 RESID 34 (Y): H 8.905 8.905 9.362 -0.457 RESID 35 (I): N 128.697 128.697 129.825 -1.128 RESID 35 (I): HA 5.342 5.342 4.850 0.492 RESID 35 (I): C 174.520 174.520 174.457 0.063 RESID 35 (I): CA 59.749 59.749 59.987 -0.238 RESID 35 (I): CB 40.899 40.899 38.412 2.487 RESID 35 (I): H 9.445 9.445 8.330 1.115 RESID 36 (D): N 123.675 123.675 126.687 -3.012 RESID 36 (D): HA 4.848 4.848 5.883 -1.035 RESID 36 (D): C 174.385 174.385 175.757 -1.372 RESID 36 (D): CA 51.294 51.294 51.460 -0.166 RESID 36 (D): CB 41.778 41.778 44.065 -2.287 RESID 36 (D): H 8.875 8.875 8.470 0.405 RESID 37 (V): N 127.159 127.159 118.791 8.368 RESID 37 (V): HA 4.959 4.959 4.856 0.103 RESID 37 (V): C 175.046 175.046 176.025 -0.979 RESID 37 (V): CA 62.245 62.245 60.961 1.284 RESID 37 (V): CB 31.807 31.807 32.728 -0.921 RESID 37 (V): H 8.603 8.603 8.046 0.557 RESID 38 (W): N 124.161 124.161 124.713 -0.552 RESID 38 (W): HA 5.237 5.237 5.113 0.124 RESID 38 (W): C 171.995 171.995 173.139 -1.144 RESID 38 (W): CA 55.207 55.207 54.085 1.122 RESID 38 (W): CB 33.187 33.187 31.580 1.607 RESID 38 (W): H 8.562 8.562 8.775 -0.213 RESID 39 (A): N 116.252 116.252 123.380 -7.128 RESID 39 (A): HA 3.678 3.678 4.205 -0.527 RESID 39 (A): C 178.664 178.664 176.305 2.359 RESID 39 (A): CA 51.466 51.466 49.895 1.571 RESID 39 (A): CB 22.341 22.341 21.270 1.071 RESID 39 (A): H 6.757 6.757 7.994 -1.237 RESID 40 (T): N 114.321 114.321 116.504 -2.183 RESID 40 (T): HA 3.907 3.907 3.882 0.025 RESID 40 (T): C 175.885 175.885 176.164 -0.279 RESID 40 (T): CA 65.447 65.447 66.307 -0.860 RESID 40 (T): CB 70.106 70.106 68.965 1.141 RESID 40 (T): H 9.639 9.639 8.696 0.943 RESID 41 (W): N 114.483 114.483 120.236 -5.753 RESID 41 (W): HA 4.563 4.563 4.634 -0.071 RESID 41 (W): C 176.189 176.189 175.435 0.754 RESID 41 (W): CA 54.698 54.698 55.766 -1.068 RESID 41 (W): CB 29.977 29.977 28.460 1.517 RESID 41 (W): H 6.401 6.401 6.934 -0.533 RESID 42 (C): N 123.536 123.536 120.979 2.557 RESID 42 (C): HA 4.568 4.568 4.531 0.037 RESID 42 (C): C 175.726 175.726 175.525 0.201 RESID 42 (C): CA 58.700 58.700 58.426 0.274 RESID 42 (C): CB 27.121 27.121 28.298 -1.177 RESID 42 (C): H 6.883 6.883 7.017 -0.134 RESID 43 (G): N 120.977 120.977 114.539 6.438 RESID 43 (G): CA 49.204 49.204 46.481 2.723 RESID 43 (G): H 9.653 9.653 8.868 0.785 RESID 44 (P): HA 4.487 4.487 4.303 0.184 RESID 44 (P): C 179.956 179.956 178.703 1.253 RESID 44 (P): CA 65.642 65.642 65.031 0.611 RESID 44 (P): CB 32.578 32.578 31.263 1.315 RESID 45 (C): N 113.925 113.925 113.931 -0.006 RESID 45 (C): HA 4.313 4.313 4.204 0.109 RESID 45 (C): C 178.325 178.325 176.351 1.974 RESID 45 (C): CA 63.392 63.392 60.940 2.452 RESID 45 (C): CB 28.505 28.505 26.811 1.694 RESID 45 (C): H 7.676 7.676 7.680 -0.004 RESID 46 (R): N 120.336 120.336 120.770 -0.434 RESID 46 (R): HA 4.069 4.069 4.175 -0.106 RESID 46 (R): C 180.446 180.446 177.975 2.471 RESID 46 (R): CA 59.785 59.785 57.853 1.932 RESID 46 (R): CB 29.868 29.868 29.752 0.116 RESID 46 (R): H 8.109 8.109 7.985 0.124 RESID 47 (G): N 105.408 105.408 107.167 -1.759 RESID 47 (G): C 175.258 175.258 174.957 0.301 RESID 47 (G): CA 46.594 46.594 45.935 0.659 RESID 47 (G): H 8.466 8.466 7.964 0.502 RESID 48 (E): N 116.343 116.343 119.063 -2.720 RESID 48 (E): HA 4.525 4.525 4.543 -0.018 RESID 48 (E): C 176.535 176.535 178.104 -1.569 RESID 48 (E): CA 55.792 55.792 55.822 -0.030 RESID 48 (E): CB 30.982 30.982 30.396 0.586 RESID 48 (E): H 7.050 7.050 7.803 -0.753 RESID 49 (L): N 118.652 118.652 122.923 -4.271 RESID 49 (L): HA 4.152 4.152 4.122 0.030 RESID 49 (L): C 176.832 176.832 176.216 0.616 RESID 49 (L): CA 59.345 59.345 60.080 -0.735 RESID 49 (L): CB 38.496 38.496 39.346 -0.850 RESID 49 (L): H 7.385 7.385 8.315 -0.930 RESID 50 (P): HA 4.253 4.253 4.083 0.170 RESID 50 (P): C 179.744 179.744 178.237 1.507 RESID 50 (P): CA 66.559 66.559 66.212 0.347 RESID 50 (P): CB 30.762 30.762 30.932 -0.170 RESID 51 (A): N 120.418 120.418 119.231 1.187 RESID 51 (A): HA 4.145 4.145 4.201 -0.056 RESID 51 (A): C 180.329 180.329 179.587 0.742 RESID 51 (A): CA 54.434 54.434 54.393 0.041 RESID 51 (A): CB 18.370 18.370 18.294 0.076 RESID 51 (A): H 7.731 7.731 7.851 -0.120 RESID 52 (L): N 121.506 121.506 120.103 1.403 RESID 52 (L): HA 3.988 3.988 3.710 0.278 RESID 52 (L): C 177.944 177.944 178.271 -0.327 RESID 52 (L): CA 58.327 58.327 57.851 0.476 RESID 52 (L): CB 42.382 42.382 41.925 0.457 RESID 52 (L): H 8.355 8.355 8.348 0.007 RESID 53 (K): N 119.732 119.732 118.901 0.831 RESID 53 (K): HA 3.903 3.903 3.884 0.019 RESID 53 (K): C 179.030 179.030 179.126 -0.096 RESID 53 (K): CA 59.846 59.846 58.697 1.149 RESID 53 (K): CB 32.211 32.211 31.352 0.858 RESID 53 (K): H 8.148 8.148 7.877 0.271 RESID 54 (E): N 117.779 117.779 119.905 -2.126 RESID 54 (E): HA 4.059 4.059 4.027 0.032 RESID 54 (E): C 179.646 179.646 179.178 0.468 RESID 54 (E): CA 59.625 59.625 59.499 0.126 RESID 54 (E): CB 29.567 29.567 29.452 0.115 RESID 54 (E): H 7.585 7.585 7.814 -0.229 RESID 55 (L): N 120.581 120.581 120.151 0.430 RESID 55 (L): HA 4.193 4.193 4.072 0.121 RESID 55 (L): C 178.557 178.557 178.907 -0.350 RESID 55 (L): CA 58.235 58.235 58.024 0.211 RESID 55 (L): CB 43.011 43.011 41.748 1.263 RESID 55 (L): H 8.096 8.096 8.130 -0.034 RESID 56 (E): N 118.023 118.023 119.764 -1.741 RESID 56 (E): HA 3.177 3.177 4.283 -1.106 RESID 56 (E): C 179.650 179.650 179.108 0.542 RESID 56 (E): CA 58.871 58.871 59.163 -0.292 RESID 56 (E): CB 26.985 26.985 29.411 -2.426 RESID 56 (E): H 8.181 8.181 7.854 0.327 RESID 57 (E): N 117.828 117.828 118.474 -0.646 RESID 57 (E): HA 4.104 4.104 4.181 -0.077 RESID 57 (E): C 179.700 179.700 178.593 1.107 RESID 57 (E): CA 59.027 59.027 58.112 0.915 RESID 57 (E): CB 29.665 29.665 29.765 -0.099 RESID 57 (E): H 7.762 7.762 8.340 -0.578 RESID 58 (K): N 120.896 120.896 118.361 2.535 RESID 58 (K): HA 3.979 3.979 4.222 -0.243 RESID 58 (K): C 178.715 178.715 177.785 0.930 RESID 58 (K): CA 59.078 59.078 58.360 0.718 RESID 58 (K): CB 32.980 32.980 33.238 -0.258 RESID 58 (K): H 8.410 8.410 8.290 0.120 RESID 59 (Y): N 113.713 113.713 117.033 -3.320 RESID 59 (Y): HA 4.312 4.312 4.565 -0.253 RESID 59 (Y): C 175.025 175.025 174.559 0.466 RESID 59 (Y): CA 58.973 58.973 57.023 1.950 RESID 59 (Y): CB 37.434 37.434 38.378 -0.944 RESID 59 (Y): H 8.102 8.102 7.832 0.270 RESID 60 (A): N 126.637 126.637 122.389 4.248 RESID 60 (A): HA 4.418 4.418 4.194 0.224 RESID 60 (A): C 179.208 179.208 178.325 0.883 RESID 60 (A): CA 54.534 54.534 53.836 0.698 RESID 60 (A): CB 18.589 18.589 17.946 0.643 RESID 60 (A): H 7.201 7.201 7.425 -0.224 RESID 61 (G): N 111.816 111.816 111.838 -0.022 RESID 61 (G): C 174.698 174.698 174.783 -0.085 RESID 61 (G): CA 45.904 45.904 44.676 1.228 RESID 61 (G): H 9.184 9.184 8.843 0.341 RESID 62 (K): N 118.497 118.497 122.027 -3.530 RESID 62 (K): HA 4.879 4.879 4.344 0.535 RESID 62 (K): C 179.019 179.019 176.214 2.805 RESID 62 (K): CA 53.988 53.988 55.532 -1.544 RESID 62 (K): CB 33.840 33.840 32.834 1.006 RESID 62 (K): H 8.019 8.019 7.899 0.120 RESID 63 (D): N 122.982 122.982 120.876 2.106 RESID 63 (D): HA 4.527 4.527 4.677 -0.150 RESID 63 (D): C 174.065 174.065 174.466 -0.401 RESID 63 (D): CA 55.055 55.055 54.071 0.984 RESID 63 (D): CB 38.582 38.582 39.970 -1.388 RESID 63 (D): H 8.709 8.709 8.718 -0.009 RESID 64 (I): N 122.219 122.219 118.824 3.395 RESID 64 (I): HA 4.607 4.607 4.464 0.143 RESID 64 (I): C 174.627 174.627 173.650 0.977 RESID 64 (I): CA 59.712 59.712 60.066 -0.353 RESID 64 (I): CB 42.133 42.133 42.039 0.094 RESID 64 (I): H 8.678 8.678 7.219 1.459 RESID 65 (H): N 125.584 125.584 123.793 1.791 RESID 65 (H): HA 5.043 5.043 4.805 0.238 RESID 65 (H): C 174.153 174.153 174.169 -0.016 RESID 65 (H): CA 54.959 54.959 54.453 0.506 RESID 65 (H): CB 34.156 34.156 31.485 2.671 RESID 65 (H): H 9.204 9.204 8.809 0.395 RESID 66 (F): N 123.244 123.244 124.983 -1.739 RESID 66 (F): HA 5.210 5.210 4.836 0.374 RESID 66 (F): C 175.463 175.463 174.829 0.634 RESID 66 (F): CA 58.088 58.088 57.918 0.170 RESID 66 (F): CB 39.637 39.637 38.580 1.057 RESID 66 (F): H 9.262 9.262 8.926 0.336 RESID 67 (V): N 126.201 126.201 125.575 0.626 RESID 67 (V): HA 4.834 4.834 4.804 0.030 RESID 67 (V): C 174.364 174.364 175.527 -1.163 RESID 67 (V): CA 60.724 60.724 60.934 -0.210 RESID 67 (V): CB 34.893 34.893 32.920 1.972 RESID 67 (V): H 8.843 8.843 9.326 -0.483 RESID 68 (S): N 124.528 124.528 124.079 0.449 RESID 68 (S): HA 5.585 5.585 5.170 0.415 RESID 68 (S): C 172.858 172.858 172.837 0.021 RESID 68 (S): CA 57.282 57.282 57.819 -0.536 RESID 68 (S): CB 65.032 65.032 63.298 1.734 RESID 68 (S): H 9.243 9.243 8.299 0.944 RESID 69 (L): N 126.695 126.695 128.447 -1.752 RESID 69 (L): HA 4.517 4.517 5.294 -0.777 RESID 69 (L): C 174.652 174.652 175.504 -0.852 RESID 69 (L): CA 52.827 52.827 53.461 -0.634 RESID 69 (L): CB 43.895 43.895 45.718 -1.823 RESID 69 (L): H 9.360 9.360 9.040 0.320 RESID 70 (S): N 116.379 116.379 121.950 -5.571 RESID 70 (S): HA 4.905 4.905 5.162 -0.257 RESID 70 (S): C 176.307 176.307 174.666 1.641 RESID 70 (S): CA 55.213 55.213 56.475 -1.262 RESID 70 (S): CB 63.519 63.519 64.619 -1.100 RESID 70 (S): H 7.981 7.981 8.678 -0.697 RESID 71 (C): N 124.670 124.670 127.605 -2.935 RESID 71 (C): HA 4.958 4.958 4.511 0.447 RESID 71 (C): C 173.996 173.996 174.286 -0.290 RESID 71 (C): CA 55.483 55.483 57.186 -1.703 RESID 71 (C): CB 28.112 28.112 27.473 0.639 RESID 71 (C): H 8.609 8.609 9.097 -0.488 RESID 72 (D): N 122.398 122.398 121.364 1.034 RESID 72 (D): HA 4.292 4.292 4.832 -0.540 RESID 72 (D): C 176.653 176.653 176.685 -0.032 RESID 72 (D): CA 56.782 56.782 55.855 0.927 RESID 72 (D): CB 41.526 41.526 41.480 0.046 RESID 72 (D): H 8.557 8.557 7.460 1.097 RESID 73 (K): HA 4.065 4.065 4.253 -0.188 RESID 73 (K): C 176.545 176.545 176.497 0.048 RESID 73 (K): CA 58.458 58.458 58.185 0.273 RESID 73 (K): CB 32.641 32.641 33.140 -0.499 RESID 74 (N): N 117.616 117.616 118.567 -0.951 RESID 74 (N): HA 4.905 4.905 4.780 0.125 RESID 74 (N): C 174.894 174.894 175.484 -0.590 RESID 74 (N): CA 51.521 51.521 52.982 -1.461 RESID 74 (N): CB 38.109 38.109 37.441 0.668 RESID 74 (N): H 8.625 8.625 8.450 0.175 RESID 75 (K): N 126.797 126.797 125.468 1.329 RESID 75 (K): HA 3.423 3.423 3.617 -0.194 RESID 75 (K): C 178.058 178.058 177.943 0.115 RESID 75 (K): CA 60.173 60.173 60.288 -0.115 RESID 75 (K): CB 33.291 33.291 32.407 0.884 RESID 75 (K): H 8.588 8.588 7.896 0.692 RESID 76 (K): N 117.875 117.875 119.621 -1.746 RESID 76 (K): HA 4.200 4.200 4.176 0.024 RESID 76 (K): C 178.791 178.791 178.579 0.212 RESID 76 (K): CA 58.608 58.608 59.381 -0.773 RESID 76 (K): CB 31.490 31.490 31.149 0.341 RESID 76 (K): H 8.041 8.041 8.753 -0.712 RESID 77 (A): N 121.567 121.567 120.869 0.698 RESID 77 (A): HA 4.123 4.123 4.210 -0.087 RESID 77 (A): C 181.191 181.191 179.490 1.701 RESID 77 (A): CA 54.957 54.957 54.392 0.565 RESID 77 (A): CB 17.759 17.759 18.228 -0.469 RESID 77 (A): H 7.366 7.366 8.147 -0.781 RESID 78 (W): N 119.497 119.497 120.672 -1.175 RESID 78 (W): HA 4.077 4.077 4.230 -0.153 RESID 78 (W): C 175.942 175.942 177.034 -1.092 RESID 78 (W): CA 61.761 61.761 59.086 2.675 RESID 78 (W): CB 27.272 27.272 30.167 -2.895 RESID 78 (W): H 7.187 7.187 7.884 -0.697 RESID 79 (E): N 118.771 118.771 119.718 -0.947 RESID 79 (E): HA 3.014 3.014 3.483 -0.469 RESID 79 (E): C 179.863 179.863 178.101 1.762 RESID 79 (E): CA 59.110 59.110 59.797 -0.687 RESID 79 (E): CB 30.220 30.220 28.963 1.257 RESID 79 (E): H 8.813 8.813 8.989 -0.176 RESID 80 (N): N 115.964 115.964 117.437 -1.473 RESID 80 (N): HA 4.339 4.339 4.493 -0.154 RESID 80 (N): C 176.749 176.749 177.466 -0.717 RESID 80 (N): CA 56.035 56.035 55.340 0.695 RESID 80 (N): CB 38.489 38.489 38.170 0.319 RESID 80 (N): H 8.491 8.491 7.946 0.545 RESID 81 (M): N 119.670 119.670 120.269 -0.599 RESID 81 (M): HA 4.149 4.149 4.228 -0.079 RESID 81 (M): C 177.933 177.933 177.806 0.127 RESID 81 (M): CA 60.276 60.276 57.892 2.384 RESID 81 (M): CB 32.518 32.518 32.309 0.209 RESID 81 (M): H 7.667 7.667 7.623 0.044 RESID 82 (V): N 117.634 117.634 118.441 -0.807 RESID 82 (V): HA 3.303 3.303 3.484 -0.181 RESID 82 (V): C 179.005 179.005 177.578 1.427 RESID 82 (V): CA 67.037 67.037 66.121 0.916 RESID 82 (V): CB 31.765 31.765 30.779 0.986 RESID 82 (V): H 8.338 8.338 8.208 0.130 RESID 83 (T): N 110.519 110.519 115.330 -4.811 RESID 83 (T): HA 3.983 3.983 3.928 0.055 RESID 83 (T): C 177.591 177.591 176.074 1.517 RESID 83 (T): CA 65.431 65.431 66.481 -1.050 RESID 83 (T): CB 69.156 69.156 68.530 0.626 RESID 83 (T): H 7.659 7.659 7.453 0.206 RESID 84 (K): N 123.927 123.927 120.474 3.453 RESID 84 (K): HA 4.069 4.069 4.141 -0.072 RESID 84 (K): C 178.582 178.582 177.868 0.714 RESID 84 (K): CA 59.877 59.877 58.476 1.401 RESID 84 (K): CB 32.323 32.323 32.691 -0.368 RESID 84 (K): H 8.665 8.665 7.490 1.175 RESID 85 (D): N 116.280 116.280 117.333 -1.053 RESID 85 (D): HA 4.750 4.750 4.558 0.192 RESID 85 (D): C 175.086 175.086 175.859 -0.773 RESID 85 (D): CA 54.693 54.693 56.169 -1.476 RESID 85 (D): CB 39.685 39.685 41.318 -1.633 RESID 85 (D): H 8.179 8.179 8.480 -0.301 RESID 86 (Q): N 116.258 116.258 114.370 1.888 RESID 86 (Q): HA 3.908 3.908 3.981 -0.073 RESID 86 (Q): C 175.659 175.659 175.456 0.203 RESID 86 (Q): CA 56.171 56.171 56.422 -0.251 RESID 86 (Q): CB 26.290 26.290 26.128 0.162 RESID 86 (Q): H 7.431 7.431 7.861 -0.430 RESID 87 (L): N 117.031 117.031 118.534 -1.503 RESID 87 (L): HA 4.090 4.090 4.276 -0.186 RESID 87 (L): C 178.225 178.225 175.782 2.443 RESID 87 (L): CA 55.932 55.932 54.239 1.693 RESID 87 (L): CB 41.202 41.202 39.574 1.628 RESID 87 (L): H 7.736 7.736 7.539 0.197 RESID 88 (K): N 122.367 122.367 118.954 3.413 RESID 88 (K): HA 4.636 4.636 4.370 0.266 RESID 88 (K): C 177.538 177.538 176.900 0.638 RESID 88 (K): CA 54.930 54.930 55.733 -0.803 RESID 88 (K): CB 33.316 33.316 32.865 0.451 RESID 88 (K): H 8.496 8.496 7.476 1.020 RESID 89 (G): N 108.452 108.452 107.384 1.068 RESID 89 (G): C 173.781 173.781 173.334 0.447 RESID 89 (G): CA 45.358 45.358 44.582 0.776 RESID 89 (G): H 8.497 8.497 7.954 0.543 RESID 90 (I): N 123.295 123.295 124.664 -1.369 RESID 90 (I): HA 4.371 4.371 4.478 -0.107 RESID 90 (I): C 175.606 175.606 173.771 1.835 RESID 90 (I): CA 62.001 62.001 59.532 2.469 RESID 90 (I): CB 38.036 38.036 36.859 1.177 RESID 90 (I): H 8.728 8.728 8.027 0.701 RESID 91 (Q): N 128.632 128.632 124.353 4.279 RESID 91 (Q): HA 4.766 4.766 4.805 -0.039 RESID 91 (Q): C 174.618 174.618 173.748 0.870 RESID 91 (Q): CA 54.850 54.850 53.998 0.852 RESID 91 (Q): CB 28.341 28.341 32.639 -4.298 RESID 91 (Q): H 8.762 8.762 8.417 0.345 RESID 92 (L): N 120.830 120.830 120.185 0.645 RESID 92 (L): HA 5.580 5.580 4.934 0.646 RESID 92 (L): C 176.828 176.828 174.799 2.029 RESID 92 (L): CA 52.801 52.801 54.008 -1.207 RESID 92 (L): CB 44.210 44.210 46.713 -2.503 RESID 92 (L): H 9.011 9.011 9.101 -0.090 RESID 93 (H): N 121.481 121.481 121.711 -0.230 RESID 93 (H): HA 3.931 3.931 5.084 -1.153 RESID 93 (H): C 173.590 173.590 173.778 -0.188 RESID 93 (H): CA 56.583 56.583 55.395 1.188 RESID 93 (H): CB 32.250 32.250 33.315 -1.065 RESID 93 (H): H 8.038 8.038 8.412 -0.374 RESID 94 (M): N 121.881 121.881 125.712 -3.831 RESID 94 (M): HA 3.866 3.866 4.508 -0.641 RESID 94 (M): C 177.035 177.035 176.039 0.996 RESID 94 (M): CA 55.189 55.189 57.821 -2.632 RESID 94 (M): CB 33.993 33.993 33.768 0.225 RESID 94 (M): H 8.039 8.039 8.781 -0.742 RESID 95 (G): N 104.041 104.041 105.225 -1.184 RESID 95 (G): C 174.251 174.251 174.361 -0.110 RESID 95 (G): CA 46.580 46.580 45.696 0.884 RESID 95 (G): H 5.666 5.666 7.979 -2.313 RESID 96 (T): N 114.114 114.114 117.856 -3.742 RESID 96 (T): HA 4.211 4.211 4.480 -0.269 RESID 96 (T): C 175.122 175.122 174.004 1.118 RESID 96 (T): CA 61.339 61.339 62.658 -1.319 RESID 96 (T): CB 68.615 68.615 70.208 -1.593 RESID 96 (T): H 8.517 8.517 8.094 0.423 RESID 97 (D): N 121.892 121.892 122.282 -0.390 RESID 97 (D): HA 4.585 4.585 4.733 -0.148 RESID 97 (D): C 178.241 178.241 175.915 2.326 RESID 97 (D): CA 55.800 55.800 53.496 2.304 RESID 97 (D): CB 43.129 43.129 38.992 4.137 RESID 97 (D): H 7.563 7.563 8.530 -0.967 RESID 98 (R): N 127.508 127.508 119.161 8.347 RESID 98 (R): HA 4.392 4.392 4.493 -0.101 RESID 98 (R): C 176.724 176.724 177.330 -0.606 RESID 98 (R): CA 55.939 55.939 56.713 -0.774 RESID 98 (R): CB 30.291 30.291 28.855 1.436 RESID 98 (R): H 9.225 9.225 7.855 1.370 RESID 99 (T): N 116.384 116.384 117.004 -0.620 RESID 99 (T): HA 3.987 3.987 4.203 -0.216 RESID 99 (T): C 176.969 176.969 175.513 1.456 RESID 99 (T): CA 67.714 67.714 66.340 1.374 RESID 99 (T): CB 68.777 68.777 68.463 0.313 RESID 99 (T): H 8.382 8.382 8.129 0.253 RESID 100 (F): N 123.232 123.232 122.340 0.892 RESID 100 (F): HA 4.173 4.173 4.403 -0.230 RESID 100 (F): C 177.010 177.010 176.784 0.226 RESID 100 (F): CA 61.923 61.923 60.346 1.577 RESID 100 (F): CB 40.762 40.762 38.959 1.803 RESID 100 (F): H 7.998 7.998 7.827 0.171 RESID 101 (M): N 115.968 115.968 119.373 -3.405 RESID 101 (M): HA 3.975 3.975 4.039 -0.064 RESID 101 (M): C 178.763 178.763 177.638 1.125 RESID 101 (M): CA 58.552 58.552 58.520 0.032 RESID 101 (M): CB 32.593 32.593 32.248 0.345 RESID 101 (M): H 7.828 7.828 8.056 -0.228 RESID 102 (D): N 117.553 117.553 118.722 -1.169 RESID 102 (D): HA 4.522 4.522 4.506 0.016 RESID 102 (D): C 179.503 179.503 178.987 0.516 RESID 102 (D): CA 56.890 56.890 56.820 0.070 RESID 102 (D): CB 39.926 39.926 40.359 -0.433 RESID 102 (D): H 8.828 8.828 7.781 1.047 RESID 103 (A): N 122.984 122.984 122.815 0.169 RESID 103 (A): HA 3.986 3.986 4.088 -0.102 RESID 103 (A): C 178.782 178.782 177.889 0.893 RESID 103 (A): CA 55.094 55.094 54.295 0.799 RESID 103 (A): CB 18.563 18.563 18.470 0.093 RESID 103 (A): H 7.567 7.567 7.689 -0.122 RESID 104 (Y): N 112.159 112.159 113.201 -1.042 RESID 104 (Y): HA 4.224 4.224 4.524 -0.300 RESID 104 (Y): C 173.821 173.821 175.009 -1.188 RESID 104 (Y): CA 58.498 58.498 57.483 1.015 RESID 104 (Y): CB 38.393 38.393 39.760 -1.367 RESID 104 (Y): H 7.203 7.203 7.398 -0.195 RESID 105 (L): N 119.433 119.433 117.974 1.459 RESID 105 (L): HA 3.985 3.985 3.890 0.095 RESID 105 (L): C 176.721 176.721 175.861 0.860 RESID 105 (L): CA 55.785 55.785 55.972 -0.188 RESID 105 (L): CB 38.443 38.443 39.885 -1.442 RESID 105 (L): H 7.582 7.582 7.535 0.047 RESID 106 (I): N 119.575 119.575 120.151 -0.576 RESID 106 (I): HA 4.002 4.002 3.785 0.217 RESID 106 (I): C 175.459 175.459 175.102 0.357 RESID 106 (I): CA 62.043 62.043 62.562 -0.519 RESID 106 (I): CB 36.335 36.335 37.611 -1.276 RESID 106 (I): H 8.774 8.774 7.776 0.998 RESID 107 (N): N 126.514 126.514 124.306 2.208 RESID 107 (N): HA 4.863 4.863 4.764 0.099 RESID 107 (N): C 174.584 174.584 176.161 -1.577 RESID 107 (N): CA 53.112 53.112 52.901 0.211 RESID 107 (N): CB 38.977 38.977 41.287 -2.310 RESID 107 (N): H 8.364 8.364 8.081 0.283 RESID 108 (G): N 108.469 108.469 111.178 -2.709 RESID 108 (G): C 171.245 171.245 173.737 -2.492 RESID 108 (G): CA 45.269 45.269 45.541 -0.272 RESID 108 (G): H 7.678 7.678 8.817 -1.139 RESID 109 (I): N 112.817 112.817 118.805 -5.988 RESID 109 (I): HA 4.406 4.406 3.866 0.540 RESID 109 (I): C 173.498 173.498 173.305 0.193 RESID 109 (I): CA 58.384 58.384 60.875 -2.491 RESID 109 (I): CB 40.322 40.322 37.606 2.716 RESID 109 (I): H 7.868 7.868 7.935 -0.067 RESID 110 (P): HA 4.742 4.742 4.743 -0.001 RESID 110 (P): C 175.715 175.715 175.384 0.331 RESID 110 (P): CA 62.277 62.277 62.096 0.180 RESID 110 (P): CB 36.368 36.368 32.545 3.823 RESID 111 (R): N 122.358 122.358 121.477 0.881 RESID 111 (R): HA 4.469 4.469 4.157 0.312 RESID 111 (R): C 171.541 171.541 174.991 -3.450 RESID 111 (R): CA 54.356 54.356 54.422 -0.066 RESID 111 (R): CB 33.430 33.430 32.204 1.226 RESID 111 (R): H 7.732 7.732 8.518 -0.786 RESID 112 (F): N 125.103 125.103 120.153 4.950 RESID 112 (F): HA 5.773 5.773 4.799 0.974 RESID 112 (F): C 175.097 175.097 174.671 0.426 RESID 112 (F): CA 55.791 55.791 55.824 -0.033 RESID 112 (F): CB 40.928 40.928 39.232 1.696 RESID 112 (F): H 8.929 8.929 7.511 1.418 RESID 113 (I): N 123.778 123.778 122.942 0.836 RESID 113 (I): HA 4.543 4.543 4.961 -0.418 RESID 113 (I): C 173.197 173.197 174.201 -1.004 RESID 113 (I): CA 60.286 60.286 59.600 0.686 RESID 113 (I): CB 44.246 44.246 42.411 1.835 RESID 113 (I): H 8.873 8.873 8.553 0.320 RESID 114 (L): N 127.146 127.146 125.854 1.292 RESID 114 (L): HA 6.014 6.014 5.492 0.522 RESID 114 (L): C 175.080 175.080 174.593 0.487 RESID 114 (L): CA 53.401 53.401 53.767 -0.367 RESID 114 (L): CB 47.370 47.370 46.927 0.443 RESID 114 (L): H 8.974 8.974 8.963 0.011 RESID 115 (L): N 128.323 128.323 123.931 4.392 RESID 115 (L): HA 5.432 5.432 5.238 0.194 RESID 115 (L): C 176.660 176.660 175.696 0.964 RESID 115 (L): CA 53.077 53.077 53.694 -0.617 RESID 115 (L): CB 44.584 44.584 46.270 -1.686 RESID 115 (L): H 9.874 9.874 9.334 0.540 RESID 116 (D): N 119.834 119.834 121.299 -1.465 RESID 116 (D): HA 4.935 4.935 5.002 -0.067 RESID 116 (D): C 176.898 176.898 177.767 -0.869 RESID 116 (D): CA 52.305 52.305 53.819 -1.514 RESID 116 (D): CB 41.028 41.028 43.006 -1.978 RESID 116 (D): H 9.357 9.357 9.016 0.341 RESID 117 (R): N 113.356 113.356 122.569 -9.213 RESID 117 (R): HA 3.717 3.717 3.876 -0.159 RESID 117 (R): C 177.105 177.105 178.389 -1.284 RESID 117 (R): CA 58.185 58.185 59.786 -1.601 RESID 117 (R): CB 30.437 30.437 29.740 0.697 RESID 117 (R): H 7.697 7.697 8.142 -0.445 RESID 118 (D): N 117.226 117.226 117.328 -0.102 RESID 118 (D): HA 4.895 4.895 4.381 0.514 RESID 118 (D): C 176.657 176.657 176.823 -0.166 RESID 118 (D): CA 53.517 53.517 56.118 -2.601 RESID 118 (D): CB 42.556 42.556 41.459 1.097 RESID 118 (D): H 8.456 8.456 8.536 -0.080 RESID 119 (G): N 109.074 109.074 105.453 3.621 RESID 119 (G): C 173.355 173.355 174.055 -0.700 RESID 119 (G): CA 46.256 46.256 44.788 1.468 RESID 119 (G): H 8.183 8.183 8.243 -0.060 RESID 120 (K): N 120.744 120.744 121.567 -0.823 RESID 120 (K): HA 4.533 4.533 4.627 -0.094 RESID 120 (K): C 177.229 177.229 176.132 1.097 RESID 120 (K): CA 55.287 55.287 54.346 0.941 RESID 120 (K): CB 32.581 32.581 32.123 0.458 RESID 120 (K): H 8.449 8.449 7.559 0.890 RESID 121 (I): N 121.221 121.221 128.069 -6.848 RESID 121 (I): HA 3.886 3.886 3.874 0.012 RESID 121 (I): C 177.819 177.819 176.278 1.541 RESID 121 (I): CA 63.915 63.915 63.443 0.472 RESID 121 (I): CB 39.390 39.390 37.165 2.225 RESID 121 (I): H 8.715 8.715 8.881 -0.166 RESID 122 (I): N 127.165 127.165 128.314 -1.149 RESID 122 (I): HA 4.341 4.341 4.274 0.067 RESID 122 (I): C 176.978 176.978 176.771 0.207 RESID 122 (I): CA 63.719 63.719 62.165 1.554 RESID 122 (I): CB 38.652 38.652 38.524 0.128 RESID 122 (I): H 8.974 8.974 8.577 0.397 RESID 123 (S): N 111.227 111.227 116.014 -4.787 RESID 123 (S): HA 4.738 4.738 4.802 -0.064 RESID 123 (S): C 174.184 174.184 173.830 0.354 RESID 123 (S): CA 57.383 57.383 56.742 0.641 RESID 123 (S): CB 65.326 65.326 65.121 0.205 RESID 123 (S): H 7.850 7.850 8.287 -0.437 RESID 124 (A): N 131.373 131.373 126.964 4.409 RESID 124 (A): HA 4.485 4.485 4.120 0.365 RESID 124 (A): C 175.147 175.147 175.776 -0.629 RESID 124 (A): CA 53.035 53.035 54.815 -1.780 RESID 124 (A): CB 18.662 18.662 19.378 -0.716 RESID 124 (A): H 9.384 9.384 8.870 0.514 RESID 125 (N): N 119.476 119.476 113.339 6.137 RESID 125 (N): HA 5.056 5.056 5.262 -0.206 RESID 125 (N): C 173.593 173.593 174.038 -0.445 RESID 125 (N): CA 52.352 52.352 51.494 0.858 RESID 125 (N): CB 38.304 38.304 39.920 -1.616 RESID 125 (N): H 8.191 8.191 7.631 0.560 RESID 126 (M): N 122.705 122.705 123.245 -0.540 RESID 126 (M): HA 4.585 4.585 4.789 -0.204 RESID 126 (M): C 175.215 175.215 175.363 -0.148 RESID 126 (M): CA 53.849 53.849 55.940 -2.091 RESID 126 (M): CB 31.312 31.312 34.461 -3.149 RESID 126 (M): H 8.376 8.376 9.147 -0.771 RESID 127 (T): N 111.016 111.016 111.488 -0.472 RESID 127 (T): HA 4.291 4.291 3.931 0.360 RESID 127 (T): C 174.574 174.574 173.269 1.305 RESID 127 (T): CA 62.085 62.085 60.760 1.325 RESID 127 (T): CB 69.733 69.733 70.499 -0.766 RESID 127 (T): H 7.714 7.714 8.272 -0.558 RESID 128 (R): N 118.722 118.722 126.519 -7.797 RESID 128 (R): HA 3.308 3.308 4.490 -1.182 RESID 128 (R): C 176.978 176.978 176.261 0.717 RESID 128 (R): CA 54.727 54.727 56.477 -1.750 RESID 128 (R): CB 29.598 29.598 30.563 -0.965 RESID 128 (R): H 8.658 8.658 7.870 0.788 RESID 129 (P): HA 3.933 3.933 4.198 -0.265 RESID 129 (P): C 175.794 175.794 177.172 -1.378 RESID 129 (P): CA 66.549 66.549 65.388 1.161 RESID 129 (P): CB 31.677 31.677 31.721 -0.044 RESID 130 (S): N 108.696 108.696 110.962 -2.266 RESID 130 (S): HA 3.988 3.988 4.334 -0.346 RESID 130 (S): C 174.445 174.445 174.044 0.401 RESID 130 (S): CA 58.911 58.911 58.584 0.327 RESID 130 (S): CB 62.680 62.680 63.287 -0.607 RESID 130 (S): H 8.375 8.375 8.131 0.244 RESID 131 (D): N 126.377 126.377 122.687 3.690 RESID 131 (D): HA 4.872 4.872 4.891 -0.019 RESID 131 (D): C 176.879 176.879 175.145 1.734 RESID 131 (D): CA 51.195 51.195 51.400 -0.205 RESID 131 (D): CB 42.816 42.816 42.279 0.537 RESID 131 (D): H 7.514 7.514 7.722 -0.208 RESID 132 (P): HA 4.392 4.392 4.140 0.252 RESID 132 (P): C 178.097 178.097 177.928 0.169 RESID 132 (P): CA 65.079 65.079 64.600 0.479 RESID 132 (P): CB 32.409 32.409 32.090 0.319 RESID 133 (K): N 116.306 116.306 116.219 0.087 RESID 133 (K): HA 3.958 3.958 3.900 0.058 RESID 133 (K): C 179.532 179.532 178.356 1.176 RESID 133 (K): CA 58.521 58.521 59.252 -0.731 RESID 133 (K): CB 32.191 32.191 31.802 0.389 RESID 133 (K): H 8.842 8.842 8.528 0.314 RESID 134 (T): N 120.833 120.833 115.040 5.793 RESID 134 (T): HA 3.147 3.147 3.732 -0.585 RESID 134 (T): C 173.356 173.356 174.667 -1.311 RESID 134 (T): CA 66.383 66.383 65.230 1.153 RESID 134 (T): CB 66.847 66.847 68.430 -1.583 RESID 134 (T): H 8.292 8.292 7.680 0.612 RESID 135 (A): N 121.720 121.720 123.012 -1.292 RESID 135 (A): HA 3.583 3.583 3.498 0.085 RESID 135 (A): C 178.902 178.902 179.058 -0.156 RESID 135 (A): CA 54.999 54.999 54.892 0.107 RESID 135 (A): CB 17.775 17.775 18.076 -0.301 RESID 135 (A): H 7.030 7.030 7.369 -0.339 RESID 136 (E): N 114.623 114.623 117.407 -2.784 RESID 136 (E): HA 3.922 3.922 3.749 0.173 RESID 136 (E): C 179.199 179.199 179.263 -0.064 RESID 136 (E): CA 59.837 59.837 59.080 0.757 RESID 136 (E): CB 29.786 29.786 28.650 1.136 RESID 136 (E): H 7.216 7.216 7.767 -0.551 RESID 137 (K): N 120.789 120.789 119.428 1.361 RESID 137 (K): HA 4.204 4.204 4.042 0.163 RESID 137 (K): C 178.834 178.834 179.068 -0.234 RESID 137 (K): CA 57.343 57.343 58.607 -1.264 RESID 137 (K): CB 30.463 30.463 31.846 -1.383 RESID 137 (K): H 7.681 7.681 7.303 0.378 RESID 138 (F): N 118.373 118.373 119.190 -0.817 RESID 138 (F): HA 4.033 4.033 4.086 -0.053 RESID 138 (F): C 178.027 178.027 178.181 -0.154 RESID 138 (F): CA 57.507 57.507 60.190 -2.683 RESID 138 (F): CB 35.889 35.889 37.538 -1.649 RESID 138 (F): H 8.059 8.059 7.626 0.433 RESID 139 (N): N 117.611 117.611 117.080 0.531 RESID 139 (N): HA 4.404 4.404 4.473 -0.069 RESID 139 (N): C 178.190 178.190 177.933 0.257 RESID 139 (N): CA 56.224 56.224 56.243 -0.019 RESID 139 (N): CB 36.734 36.734 37.860 -1.126 RESID 139 (N): H 8.683 8.683 8.343 0.340 RESID 140 (E): N 121.432 121.432 121.623 -0.191 RESID 140 (E): HA 4.005 4.005 3.955 0.050 RESID 140 (E): C 179.751 179.751 179.625 0.126 RESID 140 (E): CA 59.310 59.310 59.468 -0.158 RESID 140 (E): CB 30.055 30.055 29.831 0.224 RESID 140 (E): H 7.868 7.868 8.244 -0.376 RESID 141 (L): N 119.968 119.968 116.796 3.172 RESID 141 (L): HA 4.016 4.016 4.203 -0.187 RESID 141 (L): C 179.293 179.293 177.935 1.358 RESID 141 (L): CA 57.436 57.436 57.143 0.293 RESID 141 (L): CB 41.183 41.183 41.678 -0.495 RESID 141 (L): H 8.303 8.303 8.159 0.144 RESID 142 (L): N 115.040 115.040 117.424 -2.384 RESID 142 (L): HA 4.384 4.384 4.386 -0.002 RESID 142 (L): C 178.002 178.002 177.827 0.175 RESID 142 (L): CA 55.279 55.279 54.920 0.359 RESID 142 (L): CB 42.646 42.646 42.490 0.156 RESID 142 (L): H 8.230 8.230 7.656 0.574 RESID 143 (G): N 108.977 108.977 107.611 1.366 RESID 143 (G): C 175.216 175.216 174.980 0.236 RESID 143 (G): CA 46.741 46.741 45.799 0.942 RESID 143 (G): H 7.762 7.762 7.755 0.007 RESID 144 (L): N 119.660 119.660 119.628 0.032 RESID 144 (L): HA 4.488 4.488 4.539 -0.051 RESID 144 (L): C 177.375 177.375 176.323 1.052 RESID 144 (L): CA 54.525 54.525 54.456 0.069 RESID 144 (L): CB 42.773 42.773 42.250 0.523 RESID 144 (L): H 8.241 8.241 8.169 0.072 RESID 145 (E): N 119.959 119.959 119.509 0.450 RESID 145 (E): HA 4.241 4.241 4.247 -0.006 RESID 145 (E): C 177.075 177.075 176.656 0.419 RESID 145 (E): CA 56.799 56.799 55.935 0.864 RESID 145 (E): CB 30.168 30.168 30.265 -0.097 RESID 145 (E): H 8.410 8.410 7.775 0.635 RESID 146 (G): N 109.412 109.412 113.085 -3.673 RESID 146 (G): C 174.276 174.276 174.114 0.162 RESID 146 (G): CA 45.445 45.445 45.330 0.116 RESID 146 (G): H 8.422 8.422 9.054 -0.632 RESID 151 (H): HA 4.656 4.656 4.512 0.144 RESID 151 (H): C 173.990 173.990 174.483 -0.493 RESID 151 (H): CA 56.044 56.044 57.454 -1.410 RESID 151 (H): CB 30.076 30.076 29.744 0.332 N HA C CA CB H RESID 3 (L): ----- 0.476 1.198 -2.223 1.414 ----- RESID 4 (R): 6.332 0.086 -0.314 0.449 0.128 0.046 RESID 5 (S): -0.712 -0.021 -0.407 -1.065 0.177 0.024 RESID 6 (G): 1.147 ----- 0.815 -0.067 ----- 0.170 RESID 7 (N): -0.893 -0.171 0.501 0.918 -1.080 0.423 RESID 8 (P): ----- -0.173 1.092 0.435 0.317 ----- RESID 9 (S): -5.301 -0.135 0.143 0.902 -1.547 0.344 RESID 10 (A): 3.770 -0.290 0.229 -1.166 1.196 -0.851 RESID 11 (A): -2.912 -0.095 0.658 0.855 1.548 0.102 RESID 12 (S): -1.634 0.307 0.151 -1.101 1.145 -0.194 RESID 13 (F): -2.981 0.060 0.226 0.927 -0.191 -0.245 RESID 14 (S): 1.559 0.071 -0.467 -0.232 -0.103 -0.679 RESID 15 (Y): -1.506 0.158 -0.838 -0.173 1.008 -0.786 RESID 16 (P): ----- 0.033 0.169 -0.076 0.618 ----- RESID 17 (D): -5.616 0.916 2.557 -1.858 -0.687 -0.237 RESID 18 (I): -4.803 0.750 -2.125 -2.055 1.980 -0.487 RESID 19 (N): 2.476 0.476 -0.324 -1.292 0.819 -0.282 RESID 20 (G): 2.202 ----- 1.236 1.133 ----- 0.081 RESID 21 (K): 3.430 -0.106 0.439 0.451 -1.037 1.045 RESID 22 (T): -2.970 -0.265 0.259 0.286 1.008 -0.276 RESID 23 (V): 1.126 -0.182 -0.741 1.052 1.143 -0.309 RESID 24 (S): -1.970 0.171 1.853 -1.166 -0.128 -0.960 RESID 25 (L): 4.079 -0.375 2.806 3.240 -0.569 -0.257 RESID 26 (A): -0.729 -0.245 1.461 1.679 -1.394 0.741 RESID 27 (D): -2.497 0.093 -0.377 -0.322 -0.185 -0.057 RESID 28 (L): 3.316 0.433 -0.644 -0.921 -1.094 -0.037 RESID 29 (K): -1.935 0.208 0.670 -0.015 1.042 -0.433 RESID 30 (G): -2.131 ----- 0.941 -0.350 ----- 0.315 RESID 31 (K): -1.365 -0.703 -1.079 0.356 1.313 0.181 RESID 32 (Y): -5.261 -0.367 -0.933 0.154 0.556 -0.879 RESID 33 (I): -4.061 0.522 -0.082 0.158 1.606 -0.243 RESID 34 (Y): 1.306 0.224 0.583 0.327 -1.002 -0.457 RESID 35 (I): -1.128 0.492 0.063 -0.238 2.487 1.115 RESID 36 (D): -3.012 -1.035 -1.372 -0.166 -2.287 0.405 RESID 37 (V): 8.368 0.103 -0.979 1.284 -0.921 0.557 RESID 38 (W): -0.552 0.124 -1.144 1.122 1.607 -0.213 RESID 39 (A): -7.128 -0.527 2.359 1.571 1.071 -1.237 RESID 40 (T): -2.183 0.025 -0.279 -0.860 1.141 0.943 RESID 41 (W): -5.753 -0.071 0.754 -1.068 1.517 -0.533 RESID 42 (C): 2.557 0.037 0.201 0.274 -1.177 -0.134 RESID 43 (G): 6.438 ----- ----- 2.723 ----- 0.785 RESID 44 (P): ----- 0.184 1.253 0.611 1.315 ----- RESID 45 (C): -0.006 0.109 1.974 2.452 1.694 -0.004 RESID 46 (R): -0.434 -0.106 2.471 1.932 0.116 0.124 RESID 47 (G): -1.759 ----- 0.301 0.659 ----- 0.502 RESID 48 (E): -2.720 -0.018 -1.569 -0.030 0.586 -0.753 RESID 49 (L): -4.271 0.030 0.616 -0.735 -0.850 -0.930 RESID 50 (P): ----- 0.170 1.507 0.347 -0.170 ----- RESID 51 (A): 1.187 -0.056 0.742 0.041 0.076 -0.120 RESID 52 (L): 1.403 0.278 -0.327 0.476 0.457 0.007 RESID 53 (K): 0.831 0.019 -0.096 1.149 0.858 0.271 RESID 54 (E): -2.126 0.032 0.468 0.126 0.115 -0.229 RESID 55 (L): 0.430 0.121 -0.350 0.211 1.263 -0.034 RESID 56 (E): -1.741 -1.106 0.542 -0.292 -2.426 0.327 RESID 57 (E): -0.646 -0.077 1.107 0.915 -0.099 -0.578 RESID 58 (K): 2.535 -0.243 0.930 0.718 -0.258 0.120 RESID 59 (Y): -3.320 -0.253 0.466 1.950 -0.944 0.270 RESID 60 (A): 4.248 0.224 0.883 0.698 0.643 -0.224 RESID 61 (G): -0.022 ----- -0.085 1.228 ----- 0.341 RESID 62 (K): -3.530 0.535 2.805 -1.544 1.006 0.120 RESID 63 (D): 2.106 -0.150 -0.401 0.984 -1.388 -0.009 RESID 64 (I): 3.395 0.143 0.977 -0.353 0.094 1.459 RESID 65 (H): 1.791 0.238 -0.016 0.506 2.671 0.395 RESID 66 (F): -1.739 0.374 0.634 0.170 1.057 0.336 RESID 67 (V): 0.626 0.030 -1.163 -0.210 1.972 -0.483 RESID 68 (S): 0.449 0.415 0.021 -0.536 1.734 0.944 RESID 69 (L): -1.752 -0.777 -0.852 -0.634 -1.823 0.320 RESID 70 (S): -5.571 -0.257 1.641 -1.262 -1.100 -0.697 RESID 71 (C): -2.935 0.447 -0.290 -1.703 0.639 -0.488 RESID 72 (D): 1.034 -0.540 -0.032 0.927 0.046 1.097 RESID 73 (K): ----- -0.188 0.048 0.273 -0.499 ----- RESID 74 (N): -0.951 0.125 -0.590 -1.461 0.668 0.175 RESID 75 (K): 1.329 -0.194 0.115 -0.115 0.884 0.692 RESID 76 (K): -1.746 0.024 0.212 -0.773 0.341 -0.712 RESID 77 (A): 0.698 -0.087 1.701 0.565 -0.469 -0.781 RESID 78 (W): -1.175 -0.153 -1.092 2.675 -2.895 -0.697 RESID 79 (E): -0.947 -0.469 1.762 -0.687 1.257 -0.176 RESID 80 (N): -1.473 -0.154 -0.717 0.695 0.319 0.545 RESID 81 (M): -0.599 -0.079 0.127 2.384 0.209 0.044 RESID 82 (V): -0.807 -0.181 1.427 0.916 0.986 0.130 RESID 83 (T): -4.811 0.055 1.517 -1.050 0.626 0.206 RESID 84 (K): 3.453 -0.072 0.714 1.401 -0.368 1.175 RESID 85 (D): -1.053 0.192 -0.773 -1.476 -1.633 -0.301 RESID 86 (Q): 1.888 -0.073 0.203 -0.251 0.162 -0.430 RESID 87 (L): -1.503 -0.186 2.443 1.693 1.628 0.197 RESID 88 (K): 3.413 0.266 0.638 -0.803 0.451 1.020 RESID 89 (G): 1.068 ----- 0.447 0.776 ----- 0.543 RESID 90 (I): -1.369 -0.107 1.835 2.469 1.177 0.701 RESID 91 (Q): 4.279 -0.039 0.870 0.852 -4.298 0.345 RESID 92 (L): 0.645 0.646 2.029 -1.207 -2.503 -0.090 RESID 93 (H): -0.230 -1.153 -0.188 1.188 -1.065 -0.374 RESID 94 (M): -3.831 -0.641 0.996 -2.632 0.225 -0.742 RESID 95 (G): -1.184 ----- -0.110 0.884 ----- -2.313 RESID 96 (T): -3.742 -0.269 1.118 -1.319 -1.593 0.423 RESID 97 (D): -0.390 -0.148 2.326 2.304 4.137 -0.967 RESID 98 (R): 8.347 -0.101 -0.606 -0.774 1.436 1.370 RESID 99 (T): -0.620 -0.216 1.456 1.374 0.313 0.253 RESID 100 (F): 0.892 -0.230 0.226 1.577 1.803 0.171 RESID 101 (M): -3.405 -0.064 1.125 0.032 0.345 -0.228 RESID 102 (D): -1.169 0.016 0.516 0.070 -0.433 1.047 RESID 103 (A): 0.169 -0.102 0.893 0.799 0.093 -0.122 RESID 104 (Y): -1.042 -0.300 -1.188 1.015 -1.367 -0.195 RESID 105 (L): 1.459 0.095 0.860 -0.188 -1.442 0.047 RESID 106 (I): -0.576 0.217 0.357 -0.519 -1.276 0.998 RESID 107 (N): 2.208 0.099 -1.577 0.211 -2.310 0.283 RESID 108 (G): -2.709 ----- -2.492 -0.272 ----- -1.139 RESID 109 (I): -5.988 0.540 0.193 -2.491 2.716 -0.067 RESID 110 (P): ----- -0.001 0.331 0.180 3.823 ----- RESID 111 (R): 0.881 0.312 -3.450 -0.066 1.226 -0.786 RESID 112 (F): 4.950 0.974 0.426 -0.033 1.696 1.418 RESID 113 (I): 0.836 -0.418 -1.004 0.686 1.835 0.320 RESID 114 (L): 1.292 0.522 0.487 -0.367 0.443 0.011 RESID 115 (L): 4.392 0.194 0.964 -0.617 -1.686 0.540 RESID 116 (D): -1.465 -0.067 -0.869 -1.514 -1.978 0.341 RESID 117 (R): -9.213 -0.159 -1.284 -1.601 0.697 -0.445 RESID 118 (D): -0.102 0.514 -0.166 -2.601 1.097 -0.080 RESID 119 (G): 3.621 ----- -0.700 1.468 ----- -0.060 RESID 120 (K): -0.823 -0.094 1.097 0.941 0.458 0.890 RESID 121 (I): -6.848 0.012 1.541 0.472 2.225 -0.166 RESID 122 (I): -1.149 0.067 0.207 1.554 0.128 0.397 RESID 123 (S): -4.787 -0.064 0.354 0.641 0.205 -0.437 RESID 124 (A): 4.409 0.365 -0.629 -1.780 -0.716 0.514 RESID 125 (N): 6.137 -0.206 -0.445 0.858 -1.616 0.560 RESID 126 (M): -0.540 -0.204 -0.148 -2.091 -3.149 -0.771 RESID 127 (T): -0.472 0.360 1.305 1.325 -0.766 -0.558 RESID 128 (R): -7.797 -1.182 0.717 -1.750 -0.965 0.788 RESID 129 (P): ----- -0.265 -1.378 1.161 -0.044 ----- RESID 130 (S): -2.266 -0.346 0.401 0.327 -0.607 0.244 RESID 131 (D): 3.690 -0.019 1.734 -0.205 0.537 -0.208 RESID 132 (P): ----- 0.252 0.169 0.479 0.319 ----- RESID 133 (K): 0.087 0.058 1.176 -0.731 0.389 0.314 RESID 134 (T): 5.793 -0.585 -1.311 1.153 -1.583 0.612 RESID 135 (A): -1.292 0.085 -0.156 0.107 -0.301 -0.339 RESID 136 (E): -2.784 0.173 -0.064 0.757 1.136 -0.551 RESID 137 (K): 1.361 0.163 -0.234 -1.264 -1.383 0.378 RESID 138 (F): -0.817 -0.053 -0.154 -2.683 -1.649 0.433 RESID 139 (N): 0.531 -0.069 0.257 -0.019 -1.126 0.340 RESID 140 (E): -0.191 0.050 0.126 -0.158 0.224 -0.376 RESID 141 (L): 3.172 -0.187 1.358 0.293 -0.495 0.144 RESID 142 (L): -2.384 -0.002 0.175 0.359 0.156 0.574 RESID 143 (G): 1.366 ----- 0.236 0.942 ----- 0.007 RESID 144 (L): 0.032 -0.051 1.052 0.069 0.523 0.072 RESID 145 (E): 0.450 -0.006 0.419 0.864 -0.097 0.635 RESID 146 (G): -3.673 ----- 0.162 0.116 ----- -0.632 RESID 151 (H): ----- 0.144 -0.493 -1.410 0.332 ----- DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 135 Average Difference: 0.360 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 158 Average Difference: -0.020 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 144 Average Difference: -0.295 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 146 Average Difference: -0.098 +/- 1.183 ppm DATA CS_STAT_INFO CB RMS: 1.346 ppm Count: 134 Average Difference: -0.117 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 135 Average Difference: -0.035 +/- 0.599 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.278 -0.157 RESID 2 (S): CA 57.293 57.293 60.641 -3.348 RESID 2 (S): CB 63.545 63.545 63.018 0.527 RESID 3 (L): HA 4.432 4.432 4.704 -0.272 RESID 3 (L): C 177.383 177.383 176.810 0.573 RESID 3 (L): CA 55.575 55.575 53.941 1.634 RESID 3 (L): CB 42.584 42.584 41.136 1.448 RESID 4 (R): N 122.080 122.080 119.829 2.251 RESID 4 (R): HA 4.384 4.384 3.786 0.598 RESID 4 (R): C 176.410 176.410 176.497 -0.087 RESID 4 (R): CA 56.269 56.269 58.266 -1.997 RESID 4 (R): CB 30.842 30.842 28.749 2.093 RESID 4 (R): H 8.410 8.410 8.030 0.380 RESID 5 (S): N 117.023 117.023 116.434 0.589 RESID 5 (S): HA 4.423 4.423 4.046 0.377 RESID 5 (S): C 175.039 175.039 174.992 0.047 RESID 5 (S): CA 58.605 58.605 60.402 -1.797 RESID 5 (S): CB 64.044 64.044 62.509 1.535 RESID 5 (S): H 8.292 8.292 8.351 -0.059 RESID 6 (G): N 110.718 110.718 111.522 -0.804 RESID 6 (G): C 173.654 173.654 173.301 0.353 RESID 6 (G): CA 45.273 45.273 45.261 0.012 RESID 6 (G): H 8.446 8.446 8.342 0.104 RESID 7 (N): N 119.287 119.287 120.263 -0.976 RESID 7 (N): HA 5.024 5.024 4.865 0.159 RESID 7 (N): C 173.672 173.672 173.832 -0.160 RESID 7 (N): CA 51.357 51.357 50.983 0.374 RESID 7 (N): CB 38.927 38.927 38.356 0.571 RESID 7 (N): H 8.273 8.273 8.097 0.176 RESID 8 (P): HA 4.447 4.447 4.631 -0.184 RESID 8 (P): C 176.899 176.899 175.861 1.038 RESID 8 (P): CA 63.429 63.429 62.794 0.635 RESID 8 (P): CB 32.216 32.216 31.945 0.271 RESID 9 (S): N 115.642 115.642 121.811 -6.169 RESID 9 (S): HA 4.415 4.415 4.893 -0.478 RESID 9 (S): C 174.714 174.714 175.051 -0.337 RESID 9 (S): CA 58.488 58.488 57.462 1.026 RESID 9 (S): CB 64.048 64.048 63.303 0.745 RESID 9 (S): H 8.336 8.336 8.400 -0.064 RESID 10 (A): N 126.808 126.808 129.680 -2.872 RESID 10 (A): HA 4.262 4.262 4.612 -0.350 RESID 10 (A): C 177.233 177.233 176.962 0.271 RESID 10 (A): CA 53.230 53.230 54.734 -1.504 RESID 10 (A): CB 19.187 19.187 17.545 1.642 RESID 10 (A): H 8.137 8.137 9.469 -1.332 RESID 11 (A): N 120.449 120.449 122.904 -2.455 RESID 11 (A): HA 4.261 4.261 4.369 -0.108 RESID 11 (A): C 177.469 177.469 176.719 0.750 RESID 11 (A): CA 52.475 52.475 51.309 1.166 RESID 11 (A): CB 19.485 19.485 18.006 1.479 RESID 11 (A): H 7.851 7.851 7.854 -0.003 RESID 12 (S): N 114.186 114.186 115.430 -1.244 RESID 12 (S): HA 4.312 4.312 3.965 0.347 RESID 12 (S): C 173.593 173.593 173.388 0.205 RESID 12 (S): CA 58.099 58.099 58.947 -0.848 RESID 12 (S): CB 63.320 63.320 61.648 1.672 RESID 12 (S): H 7.990 7.990 8.173 -0.183 RESID 13 (F): N 118.092 118.092 118.776 -0.684 RESID 13 (F): HA 4.780 4.780 4.869 -0.089 RESID 13 (F): C 174.220 174.220 174.232 -0.012 RESID 13 (F): CA 56.717 56.717 55.331 1.386 RESID 13 (F): CB 41.151 41.151 40.997 0.154 RESID 13 (F): H 7.147 7.147 7.228 -0.081 RESID 14 (S): N 116.456 116.456 115.051 1.405 RESID 14 (S): HA 5.162 5.162 5.036 0.126 RESID 14 (S): C 172.626 172.626 172.924 -0.298 RESID 14 (S): CA 57.390 57.390 57.400 -0.010 RESID 14 (S): CB 64.518 64.518 64.499 0.020 RESID 14 (S): H 7.616 7.616 8.372 -0.756 RESID 15 (Y): N 122.384 122.384 124.604 -2.220 RESID 15 (Y): HA 5.206 5.206 4.987 0.219 RESID 15 (Y): C 172.543 172.543 173.387 -0.844 RESID 15 (Y): CA 55.946 55.946 56.338 -0.392 RESID 15 (Y): CB 43.227 43.227 42.707 0.520 RESID 15 (Y): H 8.558 8.558 9.303 -0.745 RESID 16 (P): HA 5.109 5.109 4.799 0.310 RESID 16 (P): C 176.475 176.475 175.848 0.627 RESID 16 (P): CA 61.981 61.981 62.197 -0.216 RESID 16 (P): CB 32.662 32.662 32.156 0.506 RESID 17 (D): N 119.834 119.834 124.891 -5.057 RESID 17 (D): HA 5.739 5.739 5.065 0.674 RESID 17 (D): C 180.740 180.740 178.120 2.620 RESID 17 (D): CA 51.717 51.717 53.031 -1.314 RESID 17 (D): CB 42.561 42.561 43.856 -1.295 RESID 17 (D): H 8.643 8.643 8.780 -0.137 RESID 18 (I): N 118.340 118.340 121.511 -3.171 RESID 18 (I): HA 4.451 4.451 3.909 0.542 RESID 18 (I): C 175.742 175.742 176.416 -0.674 RESID 18 (I): CA 61.894 61.894 64.433 -2.539 RESID 18 (I): CB 39.240 39.240 38.309 0.931 RESID 18 (I): H 8.450 8.450 8.676 -0.226 RESID 19 (N): N 119.377 119.377 115.892 3.485 RESID 19 (N): HA 5.015 5.015 4.662 0.353 RESID 19 (N): C 175.892 175.892 176.103 -0.211 RESID 19 (N): CA 53.307 53.307 53.913 -0.606 RESID 19 (N): CB 39.825 39.825 38.579 1.246 RESID 19 (N): H 8.376 8.376 8.737 -0.361 RESID 20 (G): N 109.535 109.535 108.575 0.960 RESID 20 (G): C 174.285 174.285 173.554 0.731 RESID 20 (G): CA 45.793 45.793 45.525 0.268 RESID 20 (G): H 8.539 8.539 8.339 0.200 RESID 21 (K): N 124.675 124.675 121.371 3.304 RESID 21 (K): HA 4.443 4.443 4.526 -0.083 RESID 21 (K): C 176.537 176.537 176.036 0.501 RESID 21 (K): CA 55.444 55.444 54.809 0.636 RESID 21 (K): CB 32.754 32.754 32.892 -0.138 RESID 21 (K): H 8.608 8.608 7.531 1.077 RESID 22 (T): N 120.666 120.666 124.220 -3.554 RESID 22 (T): HA 4.087 4.087 4.396 -0.309 RESID 22 (T): C 174.431 174.431 174.273 0.158 RESID 22 (T): CA 64.292 64.292 63.829 0.463 RESID 22 (T): CB 69.069 69.069 68.403 0.666 RESID 22 (T): H 8.595 8.595 8.700 -0.105 RESID 23 (V): N 131.207 131.207 129.068 2.139 RESID 23 (V): HA 4.192 4.192 4.414 -0.222 RESID 23 (V): C 174.244 174.244 174.680 -0.436 RESID 23 (V): CA 62.456 62.456 60.654 1.802 RESID 23 (V): CB 33.791 33.791 34.379 -0.588 RESID 23 (V): H 8.937 8.937 9.221 -0.284 RESID 24 (S): N 120.787 120.787 121.449 -0.662 RESID 24 (S): HA 5.407 5.407 4.986 0.421 RESID 24 (S): C 176.169 176.169 174.910 1.259 RESID 24 (S): CA 55.135 55.135 56.861 -1.726 RESID 24 (S): CB 65.646 65.646 65.490 0.156 RESID 24 (S): H 8.554 8.554 8.483 0.071 RESID 25 (L): N 124.332 124.332 121.710 2.622 RESID 25 (L): HA 3.687 3.687 4.078 -0.391 RESID 25 (L): C 179.364 179.364 176.298 3.066 RESID 25 (L): CA 58.217 58.217 54.222 3.995 RESID 25 (L): CB 40.538 40.538 41.579 -1.041 RESID 25 (L): H 7.811 7.811 8.814 -1.003 RESID 26 (A): N 119.799 119.799 118.897 0.902 RESID 26 (A): HA 3.993 3.993 4.018 -0.025 RESID 26 (A): C 179.719 179.719 178.853 0.866 RESID 26 (A): CA 54.663 54.663 54.073 0.590 RESID 26 (A): CB 18.323 18.323 18.799 -0.476 RESID 26 (A): H 8.099 8.099 7.172 0.927 RESID 27 (D): N 116.553 116.553 119.350 -2.797 RESID 27 (D): HA 4.473 4.473 4.387 0.086 RESID 27 (D): C 176.915 176.915 177.077 -0.162 RESID 27 (D): CA 56.251 56.251 55.903 0.348 RESID 27 (D): CB 40.788 40.788 41.121 -0.333 RESID 27 (D): H 7.572 7.572 7.616 -0.044 RESID 28 (L): N 118.950 118.950 116.016 2.934 RESID 28 (L): HA 4.233 4.233 3.442 0.791 RESID 28 (L): C 175.542 175.542 176.770 -1.228 RESID 28 (L): CA 53.706 53.706 54.363 -0.657 RESID 28 (L): CB 41.049 41.049 40.484 0.565 RESID 28 (L): H 7.363 7.363 7.041 0.322 RESID 29 (K): N 118.429 118.429 118.239 0.190 RESID 29 (K): HA 4.352 4.352 4.705 -0.353 RESID 29 (K): C 178.063 178.063 178.370 -0.307 RESID 29 (K): CA 57.777 57.777 56.324 1.453 RESID 29 (K): CB 33.440 33.440 33.024 0.416 RESID 29 (K): H 6.780 6.780 6.966 -0.186 RESID 30 (G): N 112.426 112.426 106.764 5.662 RESID 30 (G): C 173.801 173.801 174.087 -0.286 RESID 30 (G): CA 44.611 44.611 46.143 -1.532 RESID 30 (G): H 9.398 9.398 8.572 0.826 RESID 31 (K): N 119.295 119.295 121.439 -2.144 RESID 31 (K): HA 4.152 4.152 4.495 -0.343 RESID 31 (K): C 173.862 173.862 176.145 -2.283 RESID 31 (K): CA 55.188 55.188 54.339 0.849 RESID 31 (K): CB 36.968 36.968 34.983 1.985 RESID 31 (K): H 7.496 7.496 7.647 -0.151 RESID 32 (Y): N 116.984 116.984 119.805 -2.821 RESID 32 (Y): HA 4.157 4.157 4.413 -0.256 RESID 32 (Y): C 175.226 175.226 175.625 -0.399 RESID 32 (Y): CA 60.590 60.590 60.494 0.096 RESID 32 (Y): CB 39.121 39.121 39.245 -0.124 RESID 32 (Y): H 7.521 7.521 8.198 -0.677 RESID 33 (I): N 118.052 118.052 119.394 -1.342 RESID 33 (I): HA 4.907 4.907 4.517 0.390 RESID 33 (I): C 174.308 174.308 174.254 0.054 RESID 33 (I): CA 60.702 60.702 60.286 0.416 RESID 33 (I): CB 41.616 41.616 40.748 0.868 RESID 33 (I): H 8.467 8.467 8.737 -0.270 RESID 34 (Y): N 130.242 130.242 128.593 1.649 RESID 34 (Y): HA 5.526 5.526 5.340 0.186 RESID 34 (Y): C 174.245 174.245 173.427 0.818 RESID 34 (Y): CA 56.158 56.158 56.002 0.156 RESID 34 (Y): CB 40.133 40.133 41.795 -1.662 RESID 34 (Y): H 8.905 8.905 9.273 -0.368 RESID 35 (I): N 128.697 128.697 128.162 0.535 RESID 35 (I): HA 5.342 5.342 5.027 0.315 RESID 35 (I): C 174.520 174.520 173.748 0.772 RESID 35 (I): CA 59.749 59.749 59.706 0.043 RESID 35 (I): CB 40.899 40.899 41.051 -0.152 RESID 35 (I): H 9.445 9.445 8.734 0.711 RESID 36 (D): N 123.675 123.675 125.092 -1.417 RESID 36 (D): HA 4.848 4.848 5.856 -1.008 RESID 36 (D): C 174.385 174.385 174.851 -0.466 RESID 36 (D): CA 51.294 51.294 50.978 0.316 RESID 36 (D): CB 41.778 41.778 45.483 -3.705 RESID 36 (D): H 8.875 8.875 9.075 -0.200 RESID 37 (V): N 127.159 127.159 122.268 4.891 RESID 37 (V): HA 4.959 4.959 5.162 -0.203 RESID 37 (V): C 175.046 175.046 175.492 -0.446 RESID 37 (V): CA 62.245 62.245 60.737 1.508 RESID 37 (V): CB 31.807 31.807 32.585 -0.778 RESID 37 (V): H 8.603 8.603 7.983 0.620 RESID 38 (W): N 124.161 124.161 127.539 -3.378 RESID 38 (W): HA 5.237 5.237 5.116 0.121 RESID 38 (W): C 171.995 171.995 173.845 -1.850 RESID 38 (W): CA 55.207 55.207 53.092 2.115 RESID 38 (W): CB 33.187 33.187 29.809 3.378 RESID 38 (W): H 8.562 8.562 8.337 0.225 RESID 39 (A): N 116.252 116.252 125.176 -8.924 RESID 39 (A): HA 3.678 3.678 4.084 -0.406 RESID 39 (A): C 178.664 178.664 176.131 2.533 RESID 39 (A): CA 51.466 51.466 50.485 0.981 RESID 39 (A): CB 22.341 22.341 21.529 0.812 RESID 39 (A): H 6.757 6.757 8.079 -1.322 RESID 40 (T): N 114.321 114.321 116.366 -2.045 RESID 40 (T): HA 3.907 3.907 4.646 -0.739 RESID 40 (T): C 175.885 175.885 175.680 0.205 RESID 40 (T): CA 65.447 65.447 62.907 2.540 RESID 40 (T): CB 70.106 70.106 69.956 0.150 RESID 40 (T): H 9.639 9.639 9.019 0.620 RESID 41 (W): N 114.483 114.483 122.005 -7.522 RESID 41 (W): HA 4.563 4.563 4.844 -0.281 RESID 41 (W): C 176.189 176.189 176.125 0.064 RESID 41 (W): CA 54.698 54.698 56.647 -1.949 RESID 41 (W): CB 29.977 29.977 27.897 2.080 RESID 41 (W): H 6.401 6.401 7.546 -1.145 RESID 42 (C): N 123.536 123.536 114.712 8.824 RESID 42 (C): HA 4.568 4.568 3.919 0.649 RESID 42 (C): C 175.726 175.726 175.657 0.069 RESID 42 (C): CA 58.700 58.700 59.087 -0.387 RESID 42 (C): CB 27.121 27.121 28.192 -1.071 RESID 42 (C): H 6.883 6.883 7.325 -0.442 RESID 43 (G): N 120.977 120.977 109.765 11.212 RESID 43 (G): CA 49.204 49.204 45.500 3.704 RESID 43 (G): H 9.653 9.653 7.966 1.687 RESID 44 (P): HA 4.487 4.487 4.275 0.212 RESID 44 (P): C 179.956 179.956 178.326 1.630 RESID 44 (P): CA 65.642 65.642 65.499 0.143 RESID 44 (P): CB 32.578 32.578 31.565 1.013 RESID 45 (C): N 113.925 113.925 115.635 -1.710 RESID 45 (C): HA 4.313 4.313 4.162 0.151 RESID 45 (C): C 178.325 178.325 176.547 1.778 RESID 45 (C): CA 63.392 63.392 61.278 2.114 RESID 45 (C): CB 28.505 28.505 27.245 1.260 RESID 45 (C): H 7.676 7.676 8.438 -0.762 RESID 46 (R): N 120.336 120.336 119.894 0.442 RESID 46 (R): HA 4.069 4.069 4.226 -0.157 RESID 46 (R): C 180.446 180.446 177.832 2.614 RESID 46 (R): CA 59.785 59.785 58.176 1.609 RESID 46 (R): CB 29.868 29.868 30.019 -0.151 RESID 46 (R): H 8.109 8.109 8.076 0.033 RESID 47 (G): N 105.408 105.408 106.614 -1.206 RESID 47 (G): C 175.258 175.258 175.137 0.121 RESID 47 (G): CA 46.594 46.594 45.619 0.975 RESID 47 (G): H 8.466 8.466 8.193 0.273 RESID 48 (E): N 116.343 116.343 120.463 -4.120 RESID 48 (E): HA 4.525 4.525 4.440 0.085 RESID 48 (E): C 176.535 176.535 178.494 -1.959 RESID 48 (E): CA 55.792 55.792 56.982 -1.190 RESID 48 (E): CB 30.982 30.982 29.588 1.394 RESID 48 (E): H 7.050 7.050 7.786 -0.736 RESID 49 (L): N 118.652 118.652 121.242 -2.590 RESID 49 (L): HA 4.152 4.152 4.157 -0.005 RESID 49 (L): C 176.832 176.832 176.266 0.566 RESID 49 (L): CA 59.345 59.345 60.706 -1.361 RESID 49 (L): CB 38.496 38.496 39.064 -0.568 RESID 49 (L): H 7.385 7.385 7.607 -0.222 RESID 50 (P): HA 4.253 4.253 4.145 0.108 RESID 50 (P): C 179.744 179.744 178.251 1.493 RESID 50 (P): CA 66.559 66.559 65.944 0.615 RESID 50 (P): CB 30.762 30.762 30.874 -0.112 RESID 51 (A): N 120.418 120.418 119.761 0.657 RESID 51 (A): HA 4.145 4.145 4.285 -0.140 RESID 51 (A): C 180.329 180.329 179.833 0.496 RESID 51 (A): CA 54.434 54.434 54.432 0.002 RESID 51 (A): CB 18.370 18.370 18.368 0.002 RESID 51 (A): H 7.731 7.731 7.825 -0.094 RESID 52 (L): N 121.506 121.506 120.005 1.501 RESID 52 (L): HA 3.988 3.988 3.830 0.158 RESID 52 (L): C 177.944 177.944 179.071 -1.127 RESID 52 (L): CA 58.327 58.327 57.936 0.391 RESID 52 (L): CB 42.382 42.382 41.603 0.778 RESID 52 (L): H 8.355 8.355 8.213 0.142 RESID 53 (K): N 119.732 119.732 119.472 0.260 RESID 53 (K): HA 3.903 3.903 3.992 -0.089 RESID 53 (K): C 179.030 179.030 178.839 0.191 RESID 53 (K): CA 59.846 59.846 59.782 0.064 RESID 53 (K): CB 32.211 32.211 32.304 -0.093 RESID 53 (K): H 8.148 8.148 7.839 0.309 RESID 54 (E): N 117.779 117.779 120.157 -2.378 RESID 54 (E): HA 4.059 4.059 4.014 0.045 RESID 54 (E): C 179.646 179.646 179.161 0.485 RESID 54 (E): CA 59.625 59.625 59.564 0.061 RESID 54 (E): CB 29.567 29.567 29.347 0.220 RESID 54 (E): H 7.585 7.585 7.765 -0.180 RESID 55 (L): N 120.581 120.581 119.491 1.090 RESID 55 (L): HA 4.193 4.193 3.976 0.217 RESID 55 (L): C 178.557 178.557 178.433 0.124 RESID 55 (L): CA 58.235 58.235 57.700 0.535 RESID 55 (L): CB 43.011 43.011 41.048 1.963 RESID 55 (L): H 8.096 8.096 8.246 -0.150 RESID 56 (E): N 118.023 118.023 119.535 -1.512 RESID 56 (E): HA 3.177 3.177 3.803 -0.626 RESID 56 (E): C 179.650 179.650 179.130 0.520 RESID 56 (E): CA 58.871 58.871 59.771 -0.900 RESID 56 (E): CB 26.985 26.985 29.482 -2.497 RESID 56 (E): H 8.181 8.181 7.591 0.590 RESID 57 (E): N 117.828 117.828 116.937 0.891 RESID 57 (E): HA 4.104 4.104 4.123 -0.019 RESID 57 (E): C 179.700 179.700 178.747 0.953 RESID 57 (E): CA 59.027 59.027 58.249 0.778 RESID 57 (E): CB 29.665 29.665 29.760 -0.095 RESID 57 (E): H 7.762 7.762 8.280 -0.518 RESID 58 (K): N 120.896 120.896 118.029 2.867 RESID 58 (K): HA 3.979 3.979 4.046 -0.067 RESID 58 (K): C 178.715 178.715 178.588 0.127 RESID 58 (K): CA 59.078 59.078 58.779 0.299 RESID 58 (K): CB 32.980 32.980 33.051 -0.071 RESID 58 (K): H 8.410 8.410 7.759 0.651 RESID 59 (Y): N 113.713 113.713 116.766 -3.053 RESID 59 (Y): HA 4.312 4.312 4.577 -0.265 RESID 59 (Y): C 175.025 175.025 174.958 0.067 RESID 59 (Y): CA 58.973 58.973 56.853 2.120 RESID 59 (Y): CB 37.434 37.434 38.274 -0.840 RESID 59 (Y): H 8.102 8.102 8.611 -0.509 RESID 60 (A): N 126.637 126.637 122.705 3.932 RESID 60 (A): HA 4.418 4.418 4.365 0.053 RESID 60 (A): C 179.208 179.208 177.792 1.416 RESID 60 (A): CA 54.534 54.534 53.582 0.952 RESID 60 (A): CB 18.589 18.589 18.991 -0.402 RESID 60 (A): H 7.201 7.201 7.682 -0.481 RESID 61 (G): N 111.816 111.816 110.637 1.179 RESID 61 (G): C 174.698 174.698 174.913 -0.215 RESID 61 (G): CA 45.904 45.904 45.843 0.061 RESID 61 (G): H 9.184 9.184 9.047 0.137 RESID 62 (K): N 118.497 118.497 120.032 -1.535 RESID 62 (K): HA 4.879 4.879 4.454 0.425 RESID 62 (K): C 179.019 179.019 175.752 3.267 RESID 62 (K): CA 53.988 53.988 54.826 -0.838 RESID 62 (K): CB 33.840 33.840 32.968 0.872 RESID 62 (K): H 8.019 8.019 7.518 0.501 RESID 63 (D): N 122.982 122.982 119.290 3.692 RESID 63 (D): HA 4.527 4.527 4.728 -0.201 RESID 63 (D): C 174.065 174.065 174.323 -0.258 RESID 63 (D): CA 55.055 55.055 53.719 1.336 RESID 63 (D): CB 38.582 38.582 40.904 -2.322 RESID 63 (D): H 8.709 8.709 8.479 0.230 RESID 64 (I): N 122.219 122.219 118.392 3.827 RESID 64 (I): HA 4.607 4.607 4.720 -0.113 RESID 64 (I): C 174.627 174.627 173.086 1.541 RESID 64 (I): CA 59.712 59.712 58.763 0.949 RESID 64 (I): CB 42.133 42.133 41.829 0.304 RESID 64 (I): H 8.678 8.678 7.547 1.131 RESID 65 (H): N 125.584 125.584 123.768 1.816 RESID 65 (H): HA 5.043 5.043 4.782 0.261 RESID 65 (H): C 174.153 174.153 173.399 0.754 RESID 65 (H): CA 54.959 54.959 54.169 0.790 RESID 65 (H): CB 34.156 34.156 32.837 1.319 RESID 65 (H): H 9.204 9.204 8.660 0.544 RESID 66 (F): N 123.244 123.244 122.626 0.618 RESID 66 (F): HA 5.210 5.210 5.217 -0.007 RESID 66 (F): C 175.463 175.463 174.840 0.623 RESID 66 (F): CA 58.088 58.088 56.926 1.162 RESID 66 (F): CB 39.637 39.637 39.889 -0.252 RESID 66 (F): H 9.262 9.262 8.963 0.299 RESID 67 (V): N 126.201 126.201 125.924 0.277 RESID 67 (V): HA 4.834 4.834 4.814 0.020 RESID 67 (V): C 174.364 174.364 175.553 -1.189 RESID 67 (V): CA 60.724 60.724 61.155 -0.431 RESID 67 (V): CB 34.893 34.893 32.591 2.302 RESID 67 (V): H 8.843 8.843 9.373 -0.530 RESID 68 (S): N 124.528 124.528 124.584 -0.056 RESID 68 (S): HA 5.585 5.585 4.977 0.608 RESID 68 (S): C 172.858 172.858 172.694 0.164 RESID 68 (S): CA 57.282 57.282 58.146 -0.864 RESID 68 (S): CB 65.032 65.032 63.036 1.996 RESID 68 (S): H 9.243 9.243 9.018 0.225 RESID 69 (L): N 126.695 126.695 129.492 -2.797 RESID 69 (L): HA 4.517 4.517 5.611 -1.094 RESID 69 (L): C 174.652 174.652 175.025 -0.373 RESID 69 (L): CA 52.827 52.827 53.428 -0.601 RESID 69 (L): CB 43.895 43.895 46.021 -2.126 RESID 69 (L): H 9.360 9.360 9.307 0.053 RESID 70 (S): N 116.379 116.379 120.895 -4.516 RESID 70 (S): HA 4.905 4.905 5.183 -0.278 RESID 70 (S): C 176.307 176.307 174.910 1.397 RESID 70 (S): CA 55.213 55.213 56.150 -0.937 RESID 70 (S): CB 63.519 63.519 64.031 -0.512 RESID 70 (S): H 7.981 7.981 8.836 -0.855 RESID 71 (C): N 124.670 124.670 127.837 -3.167 RESID 71 (C): HA 4.958 4.958 4.455 0.503 RESID 71 (C): C 173.996 173.996 174.081 -0.085 RESID 71 (C): CA 55.483 55.483 58.626 -3.143 RESID 71 (C): CB 28.112 28.112 27.345 0.767 RESID 71 (C): H 8.609 8.609 9.091 -0.482 RESID 72 (D): N 122.398 122.398 123.693 -1.295 RESID 72 (D): HA 4.292 4.292 4.830 -0.538 RESID 72 (D): C 176.653 176.653 176.166 0.487 RESID 72 (D): CA 56.782 56.782 55.124 1.658 RESID 72 (D): CB 41.526 41.526 40.520 1.006 RESID 72 (D): H 8.557 8.557 7.762 0.795 RESID 73 (K): HA 4.065 4.065 4.397 -0.332 RESID 73 (K): C 176.545 176.545 175.620 0.925 RESID 73 (K): CA 58.458 58.458 58.134 0.324 RESID 73 (K): CB 32.641 32.641 32.919 -0.278 RESID 74 (N): N 117.616 117.616 117.989 -0.373 RESID 74 (N): HA 4.905 4.905 4.759 0.146 RESID 74 (N): C 174.894 174.894 175.764 -0.870 RESID 74 (N): CA 51.521 51.521 52.341 -0.820 RESID 74 (N): CB 38.109 38.109 37.508 0.601 RESID 74 (N): H 8.625 8.625 7.952 0.673 RESID 75 (K): N 126.797 126.797 125.850 0.947 RESID 75 (K): HA 3.423 3.423 3.995 -0.572 RESID 75 (K): C 178.058 178.058 177.855 0.203 RESID 75 (K): CA 60.173 60.173 60.084 0.089 RESID 75 (K): CB 33.291 33.291 32.717 0.574 RESID 75 (K): H 8.588 8.588 7.902 0.686 RESID 76 (K): N 117.875 117.875 119.991 -2.116 RESID 76 (K): HA 4.200 4.200 4.030 0.170 RESID 76 (K): C 178.791 178.791 178.586 0.205 RESID 76 (K): CA 58.608 58.608 59.400 -0.792 RESID 76 (K): CB 31.490 31.490 31.681 -0.191 RESID 76 (K): H 8.041 8.041 8.649 -0.608 RESID 77 (A): N 121.567 121.567 121.089 0.478 RESID 77 (A): HA 4.123 4.123 4.200 -0.077 RESID 77 (A): C 181.191 181.191 179.614 1.577 RESID 77 (A): CA 54.957 54.957 54.802 0.155 RESID 77 (A): CB 17.759 17.759 18.021 -0.262 RESID 77 (A): H 7.366 7.366 8.349 -0.983 RESID 78 (W): N 119.497 119.497 120.203 -0.706 RESID 78 (W): HA 4.077 4.077 4.143 -0.066 RESID 78 (W): C 175.942 175.942 177.283 -1.341 RESID 78 (W): CA 61.761 61.761 59.005 2.756 RESID 78 (W): CB 27.272 27.272 29.805 -2.533 RESID 78 (W): H 7.187 7.187 7.682 -0.495 RESID 79 (E): N 118.771 118.771 117.902 0.869 RESID 79 (E): HA 3.014 3.014 3.532 -0.518 RESID 79 (E): C 179.863 179.863 179.218 0.645 RESID 79 (E): CA 59.110 59.110 59.386 -0.276 RESID 79 (E): CB 30.220 30.220 28.356 1.864 RESID 79 (E): H 8.813 8.813 8.333 0.480 RESID 80 (N): N 115.964 115.964 118.003 -2.039 RESID 80 (N): HA 4.339 4.339 4.356 -0.017 RESID 80 (N): C 176.749 176.749 177.583 -0.834 RESID 80 (N): CA 56.035 56.035 55.868 0.167 RESID 80 (N): CB 38.489 38.489 38.151 0.338 RESID 80 (N): H 8.491 8.491 7.847 0.644 RESID 81 (M): N 119.670 119.670 121.461 -1.791 RESID 81 (M): HA 4.149 4.149 4.160 -0.011 RESID 81 (M): C 177.933 177.933 178.144 -0.211 RESID 81 (M): CA 60.276 60.276 59.039 1.237 RESID 81 (M): CB 32.518 32.518 32.903 -0.385 RESID 81 (M): H 7.667 7.667 7.640 0.027 RESID 82 (V): N 117.634 117.634 119.089 -1.455 RESID 82 (V): HA 3.303 3.303 3.540 -0.237 RESID 82 (V): C 179.005 179.005 177.560 1.445 RESID 82 (V): CA 67.037 67.037 66.404 0.633 RESID 82 (V): CB 31.765 31.765 31.018 0.747 RESID 82 (V): H 8.338 8.338 7.898 0.440 RESID 83 (T): N 110.519 110.519 115.212 -4.693 RESID 83 (T): HA 3.983 3.983 4.063 -0.080 RESID 83 (T): C 177.591 177.591 176.188 1.403 RESID 83 (T): CA 65.431 65.431 66.231 -0.800 RESID 83 (T): CB 69.156 69.156 68.419 0.737 RESID 83 (T): H 7.659 7.659 7.657 0.002 RESID 84 (K): N 123.927 123.927 121.544 2.383 RESID 84 (K): HA 4.069 4.069 4.150 -0.081 RESID 84 (K): C 178.582 178.582 177.741 0.841 RESID 84 (K): CA 59.877 59.877 58.588 1.289 RESID 84 (K): CB 32.323 32.323 32.954 -0.631 RESID 84 (K): H 8.665 8.665 7.893 0.772 RESID 85 (D): N 116.280 116.280 117.224 -0.944 RESID 85 (D): HA 4.750 4.750 4.738 0.012 RESID 85 (D): C 175.086 175.086 174.972 0.114 RESID 85 (D): CA 54.693 54.693 55.045 -0.352 RESID 85 (D): CB 39.685 39.685 40.963 -1.278 RESID 85 (D): H 8.179 8.179 8.178 0.001 RESID 86 (Q): N 116.258 116.258 113.960 2.298 RESID 86 (Q): HA 3.908 3.908 3.851 0.057 RESID 86 (Q): C 175.659 175.659 174.786 0.873 RESID 86 (Q): CA 56.171 56.171 56.327 -0.156 RESID 86 (Q): CB 26.290 26.290 25.881 0.409 RESID 86 (Q): H 7.431 7.431 7.660 -0.229 RESID 87 (L): N 117.031 117.031 119.547 -2.516 RESID 87 (L): HA 4.090 4.090 4.187 -0.097 RESID 87 (L): C 178.225 178.225 176.333 1.892 RESID 87 (L): CA 55.932 55.932 55.754 0.178 RESID 87 (L): CB 41.202 41.202 41.128 0.074 RESID 87 (L): H 7.736 7.736 7.728 0.008 RESID 88 (K): N 122.367 122.367 123.024 -0.657 RESID 88 (K): HA 4.636 4.636 4.597 0.039 RESID 88 (K): C 177.538 177.538 176.500 1.038 RESID 88 (K): CA 54.930 54.930 54.001 0.929 RESID 88 (K): CB 33.316 33.316 34.946 -1.630 RESID 88 (K): H 8.496 8.496 8.007 0.489 RESID 89 (G): N 108.452 108.452 106.891 1.561 RESID 89 (G): C 173.781 173.781 173.725 0.056 RESID 89 (G): CA 45.358 45.358 44.452 0.906 RESID 89 (G): H 8.497 8.497 8.878 -0.381 RESID 90 (I): N 123.295 123.295 123.226 0.069 RESID 90 (I): HA 4.371 4.371 4.129 0.242 RESID 90 (I): C 175.606 175.606 174.725 0.881 RESID 90 (I): CA 62.001 62.001 61.465 0.536 RESID 90 (I): CB 38.036 38.036 37.443 0.593 RESID 90 (I): H 8.728 8.728 8.004 0.724 RESID 91 (Q): N 128.632 128.632 126.520 2.112 RESID 91 (Q): HA 4.766 4.766 4.966 -0.200 RESID 91 (Q): C 174.618 174.618 174.406 0.212 RESID 91 (Q): CA 54.850 54.850 53.490 1.360 RESID 91 (Q): CB 28.341 28.341 30.800 -2.459 RESID 91 (Q): H 8.762 8.762 8.481 0.281 RESID 92 (L): N 120.830 120.830 123.663 -2.833 RESID 92 (L): HA 5.580 5.580 5.153 0.427 RESID 92 (L): C 176.828 176.828 175.638 1.190 RESID 92 (L): CA 52.801 52.801 53.676 -0.875 RESID 92 (L): CB 44.210 44.210 45.336 -1.126 RESID 92 (L): H 9.011 9.011 9.264 -0.253 RESID 93 (H): N 121.481 121.481 122.384 -0.903 RESID 93 (H): HA 3.931 3.931 5.113 -1.182 RESID 93 (H): C 173.590 173.590 173.878 -0.288 RESID 93 (H): CA 56.583 56.583 54.708 1.875 RESID 93 (H): CB 32.250 32.250 33.875 -1.625 RESID 93 (H): H 8.038 8.038 9.339 -1.301 RESID 94 (M): N 121.881 121.881 127.848 -5.967 RESID 94 (M): HA 3.866 3.866 4.751 -0.885 RESID 94 (M): C 177.035 177.035 174.970 2.065 RESID 94 (M): CA 55.189 55.189 54.006 1.183 RESID 94 (M): CB 33.993 33.993 33.009 0.984 RESID 94 (M): H 8.039 8.039 8.669 -0.630 RESID 95 (G): N 104.041 104.041 111.038 -6.997 RESID 95 (G): C 174.251 174.251 174.177 0.074 RESID 95 (G): CA 46.580 46.580 47.036 -0.456 RESID 95 (G): H 5.666 5.666 8.091 -2.425 RESID 96 (T): N 114.114 114.114 113.299 0.815 RESID 96 (T): HA 4.211 4.211 4.431 -0.220 RESID 96 (T): C 175.122 175.122 173.882 1.240 RESID 96 (T): CA 61.339 61.339 62.097 -0.758 RESID 96 (T): CB 68.615 68.615 69.222 -0.607 RESID 96 (T): H 8.517 8.517 8.062 0.455 RESID 97 (D): N 121.892 121.892 123.133 -1.241 RESID 97 (D): HA 4.585 4.585 4.710 -0.125 RESID 97 (D): C 178.241 178.241 176.442 1.799 RESID 97 (D): CA 55.800 55.800 54.629 1.171 RESID 97 (D): CB 43.129 43.129 38.903 4.226 RESID 97 (D): H 7.563 7.563 8.646 -1.083 RESID 98 (R): N 127.508 127.508 118.681 8.827 RESID 98 (R): HA 4.392 4.392 4.289 0.103 RESID 98 (R): C 176.724 176.724 177.169 -0.445 RESID 98 (R): CA 55.939 55.939 57.706 -1.767 RESID 98 (R): CB 30.291 30.291 29.198 1.093 RESID 98 (R): H 9.225 9.225 7.720 1.505 RESID 99 (T): N 116.384 116.384 117.205 -0.821 RESID 99 (T): HA 3.987 3.987 4.120 -0.134 RESID 99 (T): C 176.969 176.969 175.207 1.762 RESID 99 (T): CA 67.714 67.714 66.114 1.600 RESID 99 (T): CB 68.777 68.777 68.325 0.452 RESID 99 (T): H 8.382 8.382 8.073 0.309 RESID 100 (F): N 123.232 123.232 122.611 0.621 RESID 100 (F): HA 4.173 4.173 4.470 -0.297 RESID 100 (F): C 177.010 177.010 176.340 0.670 RESID 100 (F): CA 61.923 61.923 60.153 1.770 RESID 100 (F): CB 40.762 40.762 39.161 1.601 RESID 100 (F): H 7.998 7.998 8.255 -0.257 RESID 101 (M): N 115.968 115.968 119.116 -3.148 RESID 101 (M): HA 3.975 3.975 3.946 0.029 RESID 101 (M): C 178.763 178.763 178.103 0.660 RESID 101 (M): CA 58.552 58.552 59.592 -1.040 RESID 101 (M): CB 32.593 32.593 32.215 0.378 RESID 101 (M): H 7.828 7.828 7.487 0.341 RESID 102 (D): N 117.553 117.553 119.145 -1.592 RESID 102 (D): HA 4.522 4.522 4.369 0.153 RESID 102 (D): C 179.503 179.503 178.801 0.702 RESID 102 (D): CA 56.890 56.890 57.067 -0.177 RESID 102 (D): CB 39.926 39.926 40.106 -0.180 RESID 102 (D): H 8.828 8.828 7.817 1.011 RESID 103 (A): N 122.984 122.984 121.848 1.136 RESID 103 (A): HA 3.986 3.986 4.034 -0.048 RESID 103 (A): C 178.782 178.782 178.289 0.493 RESID 103 (A): CA 55.094 55.094 54.379 0.715 RESID 103 (A): CB 18.563 18.563 18.356 0.207 RESID 103 (A): H 7.567 7.567 7.518 0.049 RESID 104 (Y): N 112.159 112.159 114.515 -2.356 RESID 104 (Y): HA 4.224 4.224 4.522 -0.298 RESID 104 (Y): C 173.821 173.821 174.627 -0.806 RESID 104 (Y): CA 58.498 58.498 58.121 0.377 RESID 104 (Y): CB 38.393 38.393 39.995 -1.602 RESID 104 (Y): H 7.203 7.203 7.210 -0.007 RESID 105 (L): N 119.433 119.433 116.892 2.541 RESID 105 (L): HA 3.985 3.985 3.975 0.010 RESID 105 (L): C 176.721 176.721 176.341 0.380 RESID 105 (L): CA 55.785 55.785 55.911 -0.126 RESID 105 (L): CB 38.443 38.443 39.159 -0.716 RESID 105 (L): H 7.582 7.582 7.776 -0.194 RESID 106 (I): N 119.575 119.575 112.710 6.865 RESID 106 (I): HA 4.002 4.002 4.125 -0.123 RESID 106 (I): C 175.459 175.459 175.907 -0.448 RESID 106 (I): CA 62.043 62.043 60.829 1.214 RESID 106 (I): CB 36.335 36.335 35.668 0.667 RESID 106 (I): H 8.774 8.774 7.700 1.074 RESID 107 (N): N 126.514 126.514 119.692 6.822 RESID 107 (N): HA 4.863 4.863 4.546 0.317 RESID 107 (N): C 174.584 174.584 175.990 -1.406 RESID 107 (N): CA 53.112 53.112 54.634 -1.522 RESID 107 (N): CB 38.977 38.977 38.489 0.488 RESID 107 (N): H 8.364 8.364 7.475 0.889 RESID 108 (G): N 108.469 108.469 109.465 -0.996 RESID 108 (G): C 171.245 171.245 172.607 -1.362 RESID 108 (G): CA 45.269 45.269 44.403 0.866 RESID 108 (G): H 7.678 7.678 7.880 -0.202 RESID 109 (I): N 112.817 112.817 121.452 -8.635 RESID 109 (I): HA 4.406 4.406 4.605 -0.199 RESID 109 (I): C 173.498 173.498 173.995 -0.497 RESID 109 (I): CA 58.384 58.384 57.370 1.014 RESID 109 (I): CB 40.322 40.322 39.167 1.155 RESID 109 (I): H 7.868 7.868 7.471 0.397 RESID 110 (P): HA 4.742 4.742 4.498 0.244 RESID 110 (P): C 175.715 175.715 175.498 0.217 RESID 110 (P): CA 62.277 62.277 62.438 -0.161 RESID 110 (P): CB 36.368 36.368 32.545 3.823 RESID 111 (R): N 122.358 122.358 120.996 1.362 RESID 111 (R): HA 4.469 4.469 4.038 0.431 RESID 111 (R): C 171.541 171.541 174.734 -3.193 RESID 111 (R): CA 54.356 54.356 53.883 0.473 RESID 111 (R): CB 33.430 33.430 32.532 0.898 RESID 111 (R): H 7.732 7.732 8.471 -0.739 RESID 112 (F): N 125.103 125.103 121.968 3.135 RESID 112 (F): HA 5.773 5.773 5.116 0.657 RESID 112 (F): C 175.097 175.097 174.767 0.330 RESID 112 (F): CA 55.791 55.791 55.837 -0.046 RESID 112 (F): CB 40.928 40.928 39.088 1.840 RESID 112 (F): H 8.929 8.929 7.502 1.427 RESID 113 (I): N 123.778 123.778 123.156 0.622 RESID 113 (I): HA 4.543 4.543 4.949 -0.406 RESID 113 (I): C 173.197 173.197 173.978 -0.781 RESID 113 (I): CA 60.286 60.286 59.766 0.520 RESID 113 (I): CB 44.246 44.246 42.455 1.791 RESID 113 (I): H 8.873 8.873 8.930 -0.057 RESID 114 (L): N 127.146 127.146 127.098 0.048 RESID 114 (L): HA 6.014 6.014 5.422 0.592 RESID 114 (L): C 175.080 175.080 174.541 0.539 RESID 114 (L): CA 53.401 53.401 53.494 -0.093 RESID 114 (L): CB 47.370 47.370 46.064 1.306 RESID 114 (L): H 8.974 8.974 9.018 -0.044 RESID 115 (L): N 128.323 128.323 125.052 3.271 RESID 115 (L): HA 5.432 5.432 5.131 0.301 RESID 115 (L): C 176.660 176.660 175.490 1.170 RESID 115 (L): CA 53.077 53.077 53.795 -0.718 RESID 115 (L): CB 44.584 44.584 46.378 -1.794 RESID 115 (L): H 9.874 9.874 9.364 0.510 RESID 116 (D): N 119.834 119.834 121.367 -1.533 RESID 116 (D): HA 4.935 4.935 5.021 -0.086 RESID 116 (D): C 176.898 176.898 177.436 -0.538 RESID 116 (D): CA 52.305 52.305 53.186 -0.881 RESID 116 (D): CB 41.028 41.028 42.760 -1.732 RESID 116 (D): H 9.357 9.357 8.724 0.633 RESID 117 (R): N 113.356 113.356 120.860 -7.504 RESID 117 (R): HA 3.717 3.717 4.120 -0.403 RESID 117 (R): C 177.105 177.105 178.250 -1.145 RESID 117 (R): CA 58.185 58.185 59.389 -1.204 RESID 117 (R): CB 30.437 30.437 29.967 0.470 RESID 117 (R): H 7.697 7.697 8.355 -0.658 RESID 118 (D): N 117.226 117.226 116.912 0.314 RESID 118 (D): HA 4.895 4.895 4.529 0.366 RESID 118 (D): C 176.657 176.657 176.611 0.046 RESID 118 (D): CA 53.517 53.517 54.175 -0.658 RESID 118 (D): CB 42.556 42.556 41.076 1.480 RESID 118 (D): H 8.456 8.456 7.912 0.544 RESID 119 (G): N 109.074 109.074 107.524 1.550 RESID 119 (G): C 173.355 173.355 174.103 -0.748 RESID 119 (G): CA 46.256 46.256 45.334 0.922 RESID 119 (G): H 8.183 8.183 8.364 -0.181 RESID 120 (K): N 120.744 120.744 121.251 -0.507 RESID 120 (K): HA 4.533 4.533 4.590 -0.057 RESID 120 (K): C 177.229 177.229 176.312 0.917 RESID 120 (K): CA 55.287 55.287 54.441 0.846 RESID 120 (K): CB 32.581 32.581 32.237 0.344 RESID 120 (K): H 8.449 8.449 7.528 0.921 RESID 121 (I): N 121.221 121.221 127.901 -6.680 RESID 121 (I): HA 3.886 3.886 3.846 0.040 RESID 121 (I): C 177.819 177.819 176.412 1.407 RESID 121 (I): CA 63.915 63.915 63.582 0.333 RESID 121 (I): CB 39.390 39.390 37.288 2.102 RESID 121 (I): H 8.715 8.715 8.903 -0.188 RESID 122 (I): N 127.165 127.165 128.489 -1.324 RESID 122 (I): HA 4.341 4.341 4.325 0.016 RESID 122 (I): C 176.978 176.978 176.764 0.214 RESID 122 (I): CA 63.719 63.719 61.936 1.783 RESID 122 (I): CB 38.652 38.652 38.516 0.136 RESID 122 (I): H 8.974 8.974 8.717 0.257 RESID 123 (S): N 111.227 111.227 115.489 -4.262 RESID 123 (S): HA 4.738 4.738 4.786 -0.048 RESID 123 (S): C 174.184 174.184 173.691 0.493 RESID 123 (S): CA 57.383 57.383 57.199 0.184 RESID 123 (S): CB 65.326 65.326 64.764 0.562 RESID 123 (S): H 7.850 7.850 8.478 -0.628 RESID 124 (A): N 131.373 131.373 128.439 2.934 RESID 124 (A): HA 4.485 4.485 4.331 0.154 RESID 124 (A): C 175.147 175.147 176.201 -1.054 RESID 124 (A): CA 53.035 53.035 53.771 -0.736 RESID 124 (A): CB 18.662 18.662 19.349 -0.687 RESID 124 (A): H 9.384 9.384 8.816 0.568 RESID 125 (N): N 119.476 119.476 114.402 5.074 RESID 125 (N): HA 5.056 5.056 5.274 -0.218 RESID 125 (N): C 173.593 173.593 175.102 -1.509 RESID 125 (N): CA 52.352 52.352 52.763 -0.410 RESID 125 (N): CB 38.304 38.304 39.819 -1.515 RESID 125 (N): H 8.191 8.191 7.805 0.386 RESID 126 (M): N 122.705 122.705 126.812 -4.107 RESID 126 (M): HA 4.585 4.585 4.662 -0.077 RESID 126 (M): C 175.215 175.215 176.031 -0.816 RESID 126 (M): CA 53.849 53.849 57.361 -3.512 RESID 126 (M): CB 31.312 31.312 33.768 -2.456 RESID 126 (M): H 8.376 8.376 9.341 -0.965 RESID 127 (T): N 111.016 111.016 109.230 1.786 RESID 127 (T): HA 4.291 4.291 4.127 0.164 RESID 127 (T): C 174.574 174.574 172.749 1.825 RESID 127 (T): CA 62.085 62.085 62.366 -0.281 RESID 127 (T): CB 69.733 69.733 70.626 -0.893 RESID 127 (T): H 7.714 7.714 8.193 -0.478 RESID 128 (R): N 118.722 118.722 120.201 -1.479 RESID 128 (R): HA 3.308 3.308 4.308 -1.000 RESID 128 (R): C 176.978 176.978 173.729 3.249 RESID 128 (R): CA 54.727 54.727 54.849 -0.122 RESID 128 (R): CB 29.598 29.598 31.844 -2.246 RESID 128 (R): H 8.658 8.658 7.210 1.448 RESID 129 (P): HA 3.933 3.933 4.531 -0.598 RESID 129 (P): C 175.794 175.794 177.044 -1.250 RESID 129 (P): CA 66.549 66.549 65.356 1.192 RESID 129 (P): CB 31.677 31.677 32.215 -0.538 RESID 130 (S): N 108.696 108.696 109.295 -0.599 RESID 130 (S): HA 3.988 3.988 4.405 -0.417 RESID 130 (S): C 174.445 174.445 174.093 0.352 RESID 130 (S): CA 58.911 58.911 57.794 1.117 RESID 130 (S): CB 62.680 62.680 63.484 -0.804 RESID 130 (S): H 8.375 8.375 8.065 0.310 RESID 131 (D): N 126.377 126.377 124.422 1.955 RESID 131 (D): HA 4.872 4.872 4.952 -0.080 RESID 131 (D): C 176.879 176.879 175.210 1.669 RESID 131 (D): CA 51.195 51.195 51.521 -0.326 RESID 131 (D): CB 42.816 42.816 42.654 0.162 RESID 131 (D): H 7.514 7.514 7.499 0.015 RESID 132 (P): HA 4.392 4.392 4.067 0.325 RESID 132 (P): C 178.097 178.097 178.136 -0.039 RESID 132 (P): CA 65.079 65.079 65.055 0.024 RESID 132 (P): CB 32.409 32.409 32.144 0.265 RESID 133 (K): N 116.306 116.306 115.516 0.790 RESID 133 (K): HA 3.958 3.958 3.915 0.043 RESID 133 (K): C 179.532 179.532 178.943 0.589 RESID 133 (K): CA 58.521 58.521 58.686 -0.165 RESID 133 (K): CB 32.191 32.191 31.014 1.177 RESID 133 (K): H 8.842 8.842 8.568 0.274 RESID 134 (T): N 120.833 120.833 116.004 4.829 RESID 134 (T): HA 3.147 3.147 3.628 -0.481 RESID 134 (T): C 173.356 173.356 175.174 -1.818 RESID 134 (T): CA 66.383 66.383 66.276 0.107 RESID 134 (T): CB 66.847 66.847 67.993 -1.146 RESID 134 (T): H 8.292 8.292 7.461 0.831 RESID 135 (A): N 121.720 121.720 122.818 -1.098 RESID 135 (A): HA 3.583 3.583 3.158 0.425 RESID 135 (A): C 178.902 178.902 179.241 -0.339 RESID 135 (A): CA 54.999 54.999 54.683 0.316 RESID 135 (A): CB 17.775 17.775 18.150 -0.375 RESID 135 (A): H 7.030 7.030 7.322 -0.292 RESID 136 (E): N 114.623 114.623 117.589 -2.966 RESID 136 (E): HA 3.922 3.922 3.925 -0.003 RESID 136 (E): C 179.199 179.199 178.748 0.451 RESID 136 (E): CA 59.837 59.837 59.126 0.711 RESID 136 (E): CB 29.786 29.786 29.469 0.317 RESID 136 (E): H 7.216 7.216 8.574 -1.358 RESID 137 (K): N 120.789 120.789 120.397 0.392 RESID 137 (K): HA 4.204 4.204 4.050 0.154 RESID 137 (K): C 178.834 178.834 178.874 -0.040 RESID 137 (K): CA 57.343 57.343 59.109 -1.766 RESID 137 (K): CB 30.463 30.463 32.106 -1.643 RESID 137 (K): H 7.681 7.681 7.548 0.133 RESID 138 (F): N 118.373 118.373 118.234 0.139 RESID 138 (F): HA 4.033 4.033 4.151 -0.118 RESID 138 (F): C 178.027 178.027 177.911 0.116 RESID 138 (F): CA 57.507 57.507 59.591 -2.084 RESID 138 (F): CB 35.889 35.889 37.636 -1.747 RESID 138 (F): H 8.059 8.059 7.310 0.749 RESID 139 (N): N 117.611 117.611 117.709 -0.098 RESID 139 (N): HA 4.404 4.404 4.428 -0.024 RESID 139 (N): C 178.190 178.190 177.480 0.710 RESID 139 (N): CA 56.224 56.224 56.177 0.047 RESID 139 (N): CB 36.734 36.734 37.852 -1.119 RESID 139 (N): H 8.683 8.683 8.181 0.502 RESID 140 (E): N 121.432 121.432 120.856 0.576 RESID 140 (E): HA 4.005 4.005 3.940 0.065 RESID 140 (E): C 179.751 179.751 179.583 0.168 RESID 140 (E): CA 59.310 59.310 59.447 -0.137 RESID 140 (E): CB 30.055 30.055 29.596 0.459 RESID 140 (E): H 7.868 7.868 8.116 -0.248 RESID 141 (L): N 119.968 119.968 118.681 1.287 RESID 141 (L): HA 4.016 4.016 4.001 0.015 RESID 141 (L): C 179.293 179.293 178.226 1.067 RESID 141 (L): CA 57.436 57.436 57.180 0.256 RESID 141 (L): CB 41.183 41.183 42.053 -0.870 RESID 141 (L): H 8.303 8.303 8.157 0.146 RESID 142 (L): N 115.040 115.040 115.797 -0.757 RESID 142 (L): HA 4.384 4.384 4.346 0.038 RESID 142 (L): C 178.002 178.002 177.609 0.393 RESID 142 (L): CA 55.279 55.279 54.983 0.297 RESID 142 (L): CB 42.646 42.646 42.513 0.133 RESID 142 (L): H 8.230 8.230 7.660 0.570 RESID 143 (G): N 108.977 108.977 106.497 2.480 RESID 143 (G): C 175.216 175.216 174.690 0.526 RESID 143 (G): CA 46.741 46.741 45.800 0.941 RESID 143 (G): H 7.762 7.762 7.752 0.010 RESID 144 (L): N 119.660 119.660 121.097 -1.437 RESID 144 (L): HA 4.488 4.488 4.327 0.161 RESID 144 (L): C 177.375 177.375 175.831 1.544 RESID 144 (L): CA 54.525 54.525 54.909 -0.384 RESID 144 (L): CB 42.773 42.773 42.227 0.546 RESID 144 (L): H 8.241 8.241 8.026 0.215 RESID 145 (E): N 119.959 119.959 116.784 3.175 RESID 145 (E): HA 4.241 4.241 3.931 0.310 RESID 145 (E): C 177.075 177.075 175.696 1.379 RESID 145 (E): CA 56.799 56.799 56.841 -0.042 RESID 145 (E): CB 30.168 30.168 29.744 0.424 RESID 145 (E): H 8.410 8.410 7.528 0.882 RESID 146 (G): N 109.412 109.412 109.149 0.263 RESID 146 (G): C 174.276 174.276 174.586 -0.310 RESID 146 (G): CA 45.445 45.445 44.423 1.022 RESID 146 (G): H 8.422 8.422 8.402 0.020 RESID 151 (H): HA 4.656 4.656 4.440 0.216 RESID 151 (H): C 173.990 173.990 175.297 -1.307 RESID 151 (H): CA 56.044 56.044 57.099 -1.056 RESID 151 (H): CB 30.076 30.076 30.288 -0.212 N HA C CA CB H RESID 3 (L): ----- -0.272 0.573 1.634 1.448 ----- RESID 4 (R): 2.251 0.598 -0.087 -1.997 2.093 0.380 RESID 5 (S): 0.589 0.377 0.047 -1.797 1.535 -0.059 RESID 6 (G): -0.804 ----- 0.353 0.012 ----- 0.104 RESID 7 (N): -0.976 0.159 -0.160 0.374 0.571 0.176 RESID 8 (P): ----- -0.184 1.038 0.635 0.271 ----- RESID 9 (S): -6.169 -0.478 -0.337 1.026 0.745 -0.064 RESID 10 (A): -2.872 -0.350 0.271 -1.504 1.642 -1.332 RESID 11 (A): -2.455 -0.108 0.750 1.166 1.479 -0.003 RESID 12 (S): -1.244 0.347 0.205 -0.848 1.672 -0.183 RESID 13 (F): -0.684 -0.089 -0.012 1.386 0.154 -0.081 RESID 14 (S): 1.405 0.126 -0.298 -0.010 0.020 -0.756 RESID 15 (Y): -2.220 0.219 -0.844 -0.392 0.520 -0.745 RESID 16 (P): ----- 0.310 0.627 -0.216 0.506 ----- RESID 17 (D): -5.057 0.674 2.620 -1.314 -1.295 -0.137 RESID 18 (I): -3.171 0.542 -0.674 -2.539 0.931 -0.226 RESID 19 (N): 3.485 0.353 -0.211 -0.606 1.246 -0.361 RESID 20 (G): 0.960 ----- 0.731 0.268 ----- 0.200 RESID 21 (K): 3.304 -0.083 0.501 0.636 -0.138 1.077 RESID 22 (T): -3.554 -0.309 0.158 0.463 0.666 -0.105 RESID 23 (V): 2.139 -0.222 -0.436 1.802 -0.588 -0.284 RESID 24 (S): -0.662 0.421 1.259 -1.726 0.156 0.071 RESID 25 (L): 2.622 -0.391 3.066 3.995 -1.041 -1.003 RESID 26 (A): 0.902 -0.025 0.866 0.590 -0.476 0.927 RESID 27 (D): -2.797 0.086 -0.162 0.348 -0.333 -0.044 RESID 28 (L): 2.934 0.791 -1.228 -0.657 0.565 0.322 RESID 29 (K): 0.190 -0.353 -0.307 1.453 0.416 -0.186 RESID 30 (G): 5.662 ----- -0.286 -1.532 ----- 0.826 RESID 31 (K): -2.144 -0.343 -2.283 0.849 1.985 -0.151 RESID 32 (Y): -2.821 -0.256 -0.399 0.096 -0.124 -0.677 RESID 33 (I): -1.342 0.390 0.054 0.416 0.868 -0.270 RESID 34 (Y): 1.649 0.186 0.818 0.156 -1.662 -0.368 RESID 35 (I): 0.535 0.315 0.772 0.043 -0.152 0.711 RESID 36 (D): -1.417 -1.008 -0.466 0.316 -3.705 -0.200 RESID 37 (V): 4.891 -0.203 -0.446 1.508 -0.778 0.620 RESID 38 (W): -3.378 0.121 -1.850 2.115 3.378 0.225 RESID 39 (A): -8.924 -0.406 2.533 0.981 0.812 -1.322 RESID 40 (T): -2.045 -0.739 0.205 2.540 0.150 0.620 RESID 41 (W): -7.522 -0.281 0.064 -1.949 2.080 -1.145 RESID 42 (C): 8.824 0.649 0.069 -0.387 -1.071 -0.442 RESID 43 (G): 11.212 ----- ----- 3.704 ----- 1.687 RESID 44 (P): ----- 0.212 1.630 0.143 1.013 ----- RESID 45 (C): -1.710 0.151 1.778 2.114 1.260 -0.762 RESID 46 (R): 0.442 -0.157 2.614 1.609 -0.151 0.033 RESID 47 (G): -1.206 ----- 0.121 0.975 ----- 0.273 RESID 48 (E): -4.120 0.085 -1.959 -1.190 1.394 -0.736 RESID 49 (L): -2.590 -0.005 0.566 -1.361 -0.568 -0.222 RESID 50 (P): ----- 0.108 1.493 0.615 -0.112 ----- RESID 51 (A): 0.657 -0.140 0.496 0.002 0.002 -0.094 RESID 52 (L): 1.501 0.158 -1.127 0.391 0.778 0.142 RESID 53 (K): 0.260 -0.089 0.191 0.064 -0.093 0.309 RESID 54 (E): -2.378 0.045 0.485 0.061 0.220 -0.180 RESID 55 (L): 1.090 0.217 0.124 0.535 1.963 -0.150 RESID 56 (E): -1.512 -0.626 0.520 -0.900 -2.497 0.590 RESID 57 (E): 0.891 -0.019 0.953 0.778 -0.095 -0.518 RESID 58 (K): 2.867 -0.067 0.127 0.299 -0.071 0.651 RESID 59 (Y): -3.053 -0.265 0.067 2.120 -0.840 -0.509 RESID 60 (A): 3.932 0.053 1.416 0.952 -0.402 -0.481 RESID 61 (G): 1.179 ----- -0.215 0.061 ----- 0.137 RESID 62 (K): -1.535 0.425 3.267 -0.838 0.872 0.501 RESID 63 (D): 3.692 -0.201 -0.258 1.336 -2.322 0.230 RESID 64 (I): 3.827 -0.113 1.541 0.949 0.304 1.131 RESID 65 (H): 1.816 0.261 0.754 0.790 1.319 0.544 RESID 66 (F): 0.618 -0.007 0.623 1.162 -0.252 0.299 RESID 67 (V): 0.277 0.020 -1.189 -0.431 2.302 -0.530 RESID 68 (S): -0.056 0.608 0.164 -0.864 1.996 0.225 RESID 69 (L): -2.797 -1.094 -0.373 -0.601 -2.126 0.053 RESID 70 (S): -4.516 -0.278 1.397 -0.937 -0.512 -0.855 RESID 71 (C): -3.167 0.503 -0.085 -3.143 0.767 -0.482 RESID 72 (D): -1.295 -0.538 0.487 1.658 1.006 0.795 RESID 73 (K): ----- -0.332 0.925 0.324 -0.278 ----- RESID 74 (N): -0.373 0.146 -0.870 -0.820 0.601 0.673 RESID 75 (K): 0.947 -0.572 0.203 0.089 0.574 0.686 RESID 76 (K): -2.116 0.170 0.205 -0.792 -0.191 -0.608 RESID 77 (A): 0.478 -0.077 1.577 0.155 -0.262 -0.983 RESID 78 (W): -0.706 -0.066 -1.341 2.756 -2.533 -0.495 RESID 79 (E): 0.869 -0.518 0.645 -0.276 1.864 0.480 RESID 80 (N): -2.039 -0.017 -0.834 0.167 0.338 0.644 RESID 81 (M): -1.791 -0.011 -0.211 1.237 -0.385 0.027 RESID 82 (V): -1.455 -0.237 1.445 0.633 0.747 0.440 RESID 83 (T): -4.693 -0.080 1.403 -0.800 0.737 0.002 RESID 84 (K): 2.383 -0.081 0.841 1.289 -0.631 0.772 RESID 85 (D): -0.944 0.012 0.114 -0.352 -1.278 0.001 RESID 86 (Q): 2.298 0.057 0.873 -0.156 0.409 -0.229 RESID 87 (L): -2.516 -0.097 1.892 0.178 0.074 0.008 RESID 88 (K): -0.657 0.039 1.038 0.929 -1.630 0.489 RESID 89 (G): 1.561 ----- 0.056 0.906 ----- -0.381 RESID 90 (I): 0.069 0.242 0.881 0.536 0.593 0.724 RESID 91 (Q): 2.112 -0.200 0.212 1.360 -2.459 0.281 RESID 92 (L): -2.833 0.427 1.190 -0.875 -1.126 -0.253 RESID 93 (H): -0.903 -1.182 -0.288 1.875 -1.625 -1.301 RESID 94 (M): -5.967 -0.885 2.065 1.183 0.984 -0.630 RESID 95 (G): -6.997 ----- 0.074 -0.456 ----- -2.425 RESID 96 (T): 0.815 -0.220 1.240 -0.758 -0.607 0.455 RESID 97 (D): -1.241 -0.125 1.799 1.171 4.226 -1.083 RESID 98 (R): 8.827 0.103 -0.445 -1.767 1.093 1.505 RESID 99 (T): -0.821 -0.134 1.762 1.600 0.452 0.309 RESID 100 (F): 0.621 -0.297 0.670 1.770 1.601 -0.257 RESID 101 (M): -3.148 0.029 0.660 -1.040 0.378 0.341 RESID 102 (D): -1.592 0.153 0.702 -0.177 -0.180 1.011 RESID 103 (A): 1.136 -0.048 0.493 0.715 0.207 0.049 RESID 104 (Y): -2.356 -0.298 -0.806 0.377 -1.602 -0.007 RESID 105 (L): 2.541 0.010 0.380 -0.126 -0.716 -0.194 RESID 106 (I): 6.865 -0.123 -0.448 1.214 0.667 1.074 RESID 107 (N): 6.822 0.317 -1.406 -1.522 0.488 0.889 RESID 108 (G): -0.996 ----- -1.362 0.866 ----- -0.202 RESID 109 (I): -8.635 -0.199 -0.497 1.014 1.155 0.397 RESID 110 (P): ----- 0.244 0.217 -0.161 3.823 ----- RESID 111 (R): 1.362 0.431 -3.193 0.473 0.898 -0.739 RESID 112 (F): 3.135 0.657 0.330 -0.046 1.840 1.427 RESID 113 (I): 0.622 -0.406 -0.781 0.520 1.791 -0.057 RESID 114 (L): 0.048 0.592 0.539 -0.093 1.306 -0.044 RESID 115 (L): 3.271 0.301 1.170 -0.718 -1.794 0.510 RESID 116 (D): -1.533 -0.086 -0.538 -0.881 -1.732 0.633 RESID 117 (R): -7.504 -0.403 -1.145 -1.204 0.470 -0.658 RESID 118 (D): 0.314 0.366 0.046 -0.658 1.480 0.544 RESID 119 (G): 1.550 ----- -0.748 0.922 ----- -0.181 RESID 120 (K): -0.507 -0.057 0.917 0.846 0.344 0.921 RESID 121 (I): -6.680 0.040 1.407 0.333 2.102 -0.188 RESID 122 (I): -1.324 0.016 0.214 1.783 0.136 0.257 RESID 123 (S): -4.262 -0.048 0.493 0.184 0.562 -0.628 RESID 124 (A): 2.934 0.154 -1.054 -0.736 -0.687 0.568 RESID 125 (N): 5.074 -0.218 -1.509 -0.410 -1.515 0.386 RESID 126 (M): -4.107 -0.077 -0.816 -3.512 -2.456 -0.965 RESID 127 (T): 1.786 0.164 1.825 -0.281 -0.893 -0.478 RESID 128 (R): -1.479 -1.000 3.249 -0.122 -2.246 1.448 RESID 129 (P): ----- -0.598 -1.250 1.192 -0.538 ----- RESID 130 (S): -0.599 -0.417 0.352 1.117 -0.804 0.310 RESID 131 (D): 1.955 -0.080 1.669 -0.326 0.162 0.015 RESID 132 (P): ----- 0.325 -0.039 0.024 0.265 ----- RESID 133 (K): 0.790 0.043 0.589 -0.165 1.177 0.274 RESID 134 (T): 4.829 -0.481 -1.818 0.107 -1.146 0.831 RESID 135 (A): -1.098 0.425 -0.339 0.316 -0.375 -0.292 RESID 136 (E): -2.966 -0.003 0.451 0.711 0.317 -1.358 RESID 137 (K): 0.392 0.154 -0.040 -1.766 -1.643 0.133 RESID 138 (F): 0.139 -0.118 0.116 -2.084 -1.747 0.749 RESID 139 (N): -0.098 -0.024 0.710 0.047 -1.119 0.502 RESID 140 (E): 0.576 0.065 0.168 -0.137 0.459 -0.248 RESID 141 (L): 1.287 0.015 1.067 0.256 -0.870 0.146 RESID 142 (L): -0.757 0.038 0.393 0.297 0.133 0.570 RESID 143 (G): 2.480 ----- 0.526 0.941 ----- 0.010 RESID 144 (L): -1.437 0.161 1.544 -0.384 0.546 0.215 RESID 145 (E): 3.175 0.310 1.379 -0.042 0.424 0.882 RESID 146 (G): 0.263 ----- -0.310 1.022 ----- 0.020 RESID 151 (H): ----- 0.216 -1.307 -1.056 -0.212 ----- DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 135 Average Difference: 0.210 +/- 3.281 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 158 Average Difference: -0.016 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 144 Average Difference: -0.292 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 146 Average Difference: -0.156 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 134 Average Difference: -0.152 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 135 Average Difference: -0.044 +/- 0.647 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.553 -0.432 RESID 2 (S): CA 57.293 57.293 58.874 -1.581 RESID 2 (S): CB 63.545 63.545 63.194 0.351 RESID 3 (L): HA 4.432 4.432 4.634 -0.202 RESID 3 (L): C 177.383 177.383 175.821 1.562 RESID 3 (L): CA 55.575 55.575 55.387 0.188 RESID 3 (L): CB 42.584 42.584 43.705 -1.121 RESID 4 (R): N 122.080 122.080 123.590 -1.510 RESID 4 (R): HA 4.384 4.384 4.473 -0.089 RESID 4 (R): C 176.410 176.410 174.562 1.848 RESID 4 (R): CA 56.269 56.269 56.310 -0.041 RESID 4 (R): CB 30.842 30.842 31.591 -0.749 RESID 4 (R): H 8.410 8.410 9.007 -0.597 RESID 5 (S): N 117.023 117.023 113.452 3.571 RESID 5 (S): HA 4.423 4.423 4.814 -0.391 RESID 5 (S): C 175.039 175.039 175.177 -0.138 RESID 5 (S): CA 58.605 58.605 57.163 1.442 RESID 5 (S): CB 64.044 64.044 66.049 -2.005 RESID 5 (S): H 8.292 8.292 7.814 0.478 RESID 6 (G): N 110.718 110.718 107.880 2.838 RESID 6 (G): C 173.654 173.654 174.248 -0.594 RESID 6 (G): CA 45.273 45.273 45.556 -0.283 RESID 6 (G): H 8.446 8.446 8.728 -0.282 RESID 7 (N): N 119.287 119.287 117.242 2.045 RESID 7 (N): HA 5.024 5.024 5.139 -0.115 RESID 7 (N): C 173.672 173.672 173.166 0.506 RESID 7 (N): CA 51.357 51.357 50.835 0.522 RESID 7 (N): CB 38.927 38.927 40.582 -1.655 RESID 7 (N): H 8.273 8.273 7.693 0.580 RESID 8 (P): HA 4.447 4.447 4.450 -0.003 RESID 8 (P): C 176.899 176.899 176.584 0.315 RESID 8 (P): CA 63.429 63.429 64.435 -1.006 RESID 8 (P): CB 32.216 32.216 32.230 -0.014 RESID 9 (S): N 115.642 115.642 112.537 3.105 RESID 9 (S): HA 4.415 4.415 4.457 -0.042 RESID 9 (S): C 174.714 174.714 175.017 -0.303 RESID 9 (S): CA 58.488 58.488 59.053 -0.565 RESID 9 (S): CB 64.048 64.048 63.625 0.423 RESID 9 (S): H 8.336 8.336 7.850 0.486 RESID 10 (A): N 126.808 126.808 118.662 8.146 RESID 10 (A): HA 4.262 4.262 4.360 -0.098 RESID 10 (A): C 177.233 177.233 176.120 1.113 RESID 10 (A): CA 53.230 53.230 53.748 -0.518 RESID 10 (A): CB 19.187 19.187 18.055 1.132 RESID 10 (A): H 8.137 8.137 9.103 -0.966 RESID 11 (A): N 120.449 120.449 120.226 0.223 RESID 11 (A): HA 4.261 4.261 4.892 -0.631 RESID 11 (A): C 177.469 177.469 175.988 1.481 RESID 11 (A): CA 52.475 52.475 51.035 1.440 RESID 11 (A): CB 19.485 19.485 21.085 -1.600 RESID 11 (A): H 7.851 7.851 7.900 -0.049 RESID 12 (S): N 114.186 114.186 116.398 -2.212 RESID 12 (S): HA 4.312 4.312 3.971 0.341 RESID 12 (S): C 173.593 173.593 173.168 0.425 RESID 12 (S): CA 58.099 58.099 59.309 -1.210 RESID 12 (S): CB 63.320 63.320 62.762 0.558 RESID 12 (S): H 7.990 7.990 8.833 -0.843 RESID 13 (F): N 118.092 118.092 120.131 -2.039 RESID 13 (F): HA 4.780 4.780 4.738 0.042 RESID 13 (F): C 174.220 174.220 173.384 0.836 RESID 13 (F): CA 56.717 56.717 56.175 0.542 RESID 13 (F): CB 41.151 41.151 42.230 -1.079 RESID 13 (F): H 7.147 7.147 7.310 -0.163 RESID 14 (S): N 116.456 116.456 114.010 2.446 RESID 14 (S): HA 5.162 5.162 5.117 0.045 RESID 14 (S): C 172.626 172.626 172.734 -0.108 RESID 14 (S): CA 57.390 57.390 58.001 -0.611 RESID 14 (S): CB 64.518 64.518 65.622 -1.104 RESID 14 (S): H 7.616 7.616 8.013 -0.397 RESID 15 (Y): N 122.384 122.384 123.689 -1.305 RESID 15 (Y): HA 5.206 5.206 4.867 0.339 RESID 15 (Y): C 172.543 172.543 172.683 -0.140 RESID 15 (Y): CA 55.946 55.946 56.759 -0.813 RESID 15 (Y): CB 43.227 43.227 42.067 1.160 RESID 15 (Y): H 8.558 8.558 9.181 -0.623 RESID 16 (P): HA 5.109 5.109 4.913 0.196 RESID 16 (P): C 176.475 176.475 176.140 0.335 RESID 16 (P): CA 61.981 61.981 62.107 -0.126 RESID 16 (P): CB 32.662 32.662 32.215 0.447 RESID 17 (D): N 119.834 119.834 124.523 -4.689 RESID 17 (D): HA 5.739 5.739 4.845 0.894 RESID 17 (D): C 180.740 180.740 178.281 2.459 RESID 17 (D): CA 51.717 51.717 53.804 -2.087 RESID 17 (D): CB 42.561 42.561 43.158 -0.597 RESID 17 (D): H 8.643 8.643 8.826 -0.183 RESID 18 (I): N 118.340 118.340 121.311 -2.971 RESID 18 (I): HA 4.451 4.451 3.698 0.753 RESID 18 (I): C 175.742 175.742 177.386 -1.644 RESID 18 (I): CA 61.894 61.894 63.454 -1.560 RESID 18 (I): CB 39.240 39.240 37.017 2.224 RESID 18 (I): H 8.450 8.450 8.790 -0.340 RESID 19 (N): N 119.377 119.377 115.817 3.560 RESID 19 (N): HA 5.015 5.015 4.625 0.390 RESID 19 (N): C 175.892 175.892 176.030 -0.138 RESID 19 (N): CA 53.307 53.307 53.963 -0.656 RESID 19 (N): CB 39.825 39.825 39.094 0.731 RESID 19 (N): H 8.376 8.376 8.819 -0.443 RESID 20 (G): N 109.535 109.535 108.579 0.956 RESID 20 (G): C 174.285 174.285 173.282 1.003 RESID 20 (G): CA 45.793 45.793 45.039 0.754 RESID 20 (G): H 8.539 8.539 8.418 0.121 RESID 21 (K): N 124.675 124.675 121.270 3.405 RESID 21 (K): HA 4.443 4.443 4.571 -0.128 RESID 21 (K): C 176.537 176.537 175.849 0.688 RESID 21 (K): CA 55.444 55.444 54.690 0.754 RESID 21 (K): CB 32.754 32.754 33.037 -0.283 RESID 21 (K): H 8.608 8.608 7.439 1.169 RESID 22 (T): N 120.666 120.666 124.373 -3.707 RESID 22 (T): HA 4.087 4.087 4.292 -0.205 RESID 22 (T): C 174.431 174.431 174.135 0.296 RESID 22 (T): CA 64.292 64.292 63.608 0.684 RESID 22 (T): CB 69.069 69.069 68.252 0.817 RESID 22 (T): H 8.595 8.595 8.776 -0.181 RESID 23 (V): N 131.207 131.207 128.891 2.316 RESID 23 (V): HA 4.192 4.192 4.422 -0.230 RESID 23 (V): C 174.244 174.244 174.401 -0.157 RESID 23 (V): CA 62.456 62.456 60.588 1.868 RESID 23 (V): CB 33.791 33.791 34.690 -0.899 RESID 23 (V): H 8.937 8.937 8.817 0.120 RESID 24 (S): N 120.787 120.787 120.399 0.388 RESID 24 (S): HA 5.407 5.407 5.014 0.393 RESID 24 (S): C 176.169 176.169 174.514 1.655 RESID 24 (S): CA 55.135 55.135 56.440 -1.305 RESID 24 (S): CB 65.646 65.646 66.063 -0.417 RESID 24 (S): H 8.554 8.554 8.337 0.217 RESID 25 (L): N 124.332 124.332 122.281 2.051 RESID 25 (L): HA 3.687 3.687 4.022 -0.335 RESID 25 (L): C 179.364 179.364 176.517 2.847 RESID 25 (L): CA 58.217 58.217 54.967 3.250 RESID 25 (L): CB 40.538 40.538 41.580 -1.042 RESID 25 (L): H 7.811 7.811 8.835 -1.024 RESID 26 (A): N 119.799 119.799 118.786 1.013 RESID 26 (A): HA 3.993 3.993 4.091 -0.098 RESID 26 (A): C 179.719 179.719 177.369 2.350 RESID 26 (A): CA 54.663 54.663 53.628 1.035 RESID 26 (A): CB 18.323 18.323 18.997 -0.674 RESID 26 (A): H 8.099 8.099 8.042 0.057 RESID 27 (D): N 116.553 116.553 118.388 -1.835 RESID 27 (D): HA 4.473 4.473 4.480 -0.007 RESID 27 (D): C 176.915 176.915 177.978 -1.063 RESID 27 (D): CA 56.251 56.251 56.260 -0.009 RESID 27 (D): CB 40.788 40.788 41.167 -0.379 RESID 27 (D): H 7.572 7.572 7.520 0.052 RESID 28 (L): N 118.950 118.950 117.828 1.122 RESID 28 (L): HA 4.233 4.233 4.397 -0.164 RESID 28 (L): C 175.542 175.542 176.317 -0.775 RESID 28 (L): CA 53.706 53.706 54.386 -0.680 RESID 28 (L): CB 41.049 41.049 42.014 -0.965 RESID 28 (L): H 7.363 7.363 7.154 0.209 RESID 29 (K): N 118.429 118.429 119.661 -1.232 RESID 29 (K): HA 4.352 4.352 4.037 0.315 RESID 29 (K): C 178.063 178.063 177.764 0.299 RESID 29 (K): CA 57.777 57.777 57.412 0.365 RESID 29 (K): CB 33.440 33.440 32.853 0.587 RESID 29 (K): H 6.780 6.780 7.279 -0.499 RESID 30 (G): N 112.426 112.426 113.442 -1.016 RESID 30 (G): C 173.801 173.801 173.623 0.178 RESID 30 (G): CA 44.611 44.611 45.257 -0.646 RESID 30 (G): H 9.398 9.398 8.916 0.482 RESID 31 (K): N 119.295 119.295 119.204 0.091 RESID 31 (K): HA 4.152 4.152 4.412 -0.260 RESID 31 (K): C 173.862 173.862 175.971 -2.109 RESID 31 (K): CA 55.188 55.188 54.315 0.873 RESID 31 (K): CB 36.968 36.968 34.914 2.054 RESID 31 (K): H 7.496 7.496 7.433 0.063 RESID 32 (Y): N 116.984 116.984 122.661 -5.677 RESID 32 (Y): HA 4.157 4.157 4.497 -0.340 RESID 32 (Y): C 175.226 175.226 175.575 -0.349 RESID 32 (Y): CA 60.590 60.590 59.989 0.601 RESID 32 (Y): CB 39.121 39.121 39.468 -0.347 RESID 32 (Y): H 7.521 7.521 8.228 -0.707 RESID 33 (I): N 118.052 118.052 120.521 -2.469 RESID 33 (I): HA 4.907 4.907 4.564 0.343 RESID 33 (I): C 174.308 174.308 174.258 0.050 RESID 33 (I): CA 60.702 60.702 58.953 1.750 RESID 33 (I): CB 41.616 41.616 40.069 1.547 RESID 33 (I): H 8.467 8.467 8.729 -0.262 RESID 34 (Y): N 130.242 130.242 129.518 0.724 RESID 34 (Y): HA 5.526 5.526 5.097 0.429 RESID 34 (Y): C 174.245 174.245 173.713 0.532 RESID 34 (Y): CA 56.158 56.158 55.586 0.572 RESID 34 (Y): CB 40.133 40.133 39.743 0.390 RESID 34 (Y): H 8.905 8.905 9.300 -0.395 RESID 35 (I): N 128.697 128.697 130.167 -1.470 RESID 35 (I): HA 5.342 5.342 4.893 0.449 RESID 35 (I): C 174.520 174.520 174.172 0.348 RESID 35 (I): CA 59.749 59.749 60.526 -0.777 RESID 35 (I): CB 40.899 40.899 39.142 1.758 RESID 35 (I): H 9.445 9.445 8.488 0.957 RESID 36 (D): N 123.675 123.675 128.171 -4.496 RESID 36 (D): HA 4.848 4.848 5.219 -0.371 RESID 36 (D): C 174.385 174.385 175.746 -1.361 RESID 36 (D): CA 51.294 51.294 52.071 -0.777 RESID 36 (D): CB 41.778 41.778 44.413 -2.635 RESID 36 (D): H 8.875 8.875 8.915 -0.040 RESID 37 (V): N 127.159 127.159 126.486 0.673 RESID 37 (V): HA 4.959 4.959 4.939 0.020 RESID 37 (V): C 175.046 175.046 175.461 -0.415 RESID 37 (V): CA 62.245 62.245 61.849 0.396 RESID 37 (V): CB 31.807 31.807 31.130 0.677 RESID 37 (V): H 8.603 8.603 8.076 0.527 RESID 38 (W): N 124.161 124.161 127.316 -3.155 RESID 38 (W): HA 5.237 5.237 5.112 0.125 RESID 38 (W): C 171.995 171.995 173.463 -1.468 RESID 38 (W): CA 55.207 55.207 53.245 1.962 RESID 38 (W): CB 33.187 33.187 30.674 2.513 RESID 38 (W): H 8.562 8.562 8.669 -0.107 RESID 39 (A): N 116.252 116.252 124.728 -8.476 RESID 39 (A): HA 3.678 3.678 3.979 -0.301 RESID 39 (A): C 178.664 178.664 177.225 1.439 RESID 39 (A): CA 51.466 51.466 49.843 1.623 RESID 39 (A): CB 22.341 22.341 21.200 1.141 RESID 39 (A): H 6.757 6.757 7.574 -0.817 RESID 40 (T): N 114.321 114.321 116.382 -2.061 RESID 40 (T): HA 3.907 3.907 4.131 -0.224 RESID 40 (T): C 175.885 175.885 175.850 0.035 RESID 40 (T): CA 65.447 65.447 65.131 0.316 RESID 40 (T): CB 70.106 70.106 69.278 0.828 RESID 40 (T): H 9.639 9.639 8.943 0.696 RESID 41 (W): N 114.483 114.483 121.597 -7.114 RESID 41 (W): HA 4.563 4.563 4.823 -0.260 RESID 41 (W): C 176.189 176.189 176.401 -0.212 RESID 41 (W): CA 54.698 54.698 56.575 -1.877 RESID 41 (W): CB 29.977 29.977 28.190 1.787 RESID 41 (W): H 6.401 6.401 6.949 -0.548 RESID 42 (C): N 123.536 123.536 114.880 8.656 RESID 42 (C): HA 4.568 4.568 4.250 0.318 RESID 42 (C): C 175.726 175.726 176.415 -0.689 RESID 42 (C): CA 58.700 58.700 58.536 0.164 RESID 42 (C): CB 27.121 27.121 27.234 -0.113 RESID 42 (C): H 6.883 6.883 7.300 -0.417 RESID 43 (G): N 120.977 120.977 110.956 10.021 RESID 43 (G): CA 49.204 49.204 46.900 2.304 RESID 43 (G): H 9.653 9.653 7.586 2.067 RESID 44 (P): HA 4.487 4.487 4.281 0.206 RESID 44 (P): C 179.956 179.956 178.557 1.399 RESID 44 (P): CA 65.642 65.642 65.152 0.490 RESID 44 (P): CB 32.578 32.578 31.574 1.004 RESID 45 (C): N 113.925 113.925 117.102 -3.177 RESID 45 (C): HA 4.313 4.313 4.140 0.173 RESID 45 (C): C 178.325 178.325 176.764 1.561 RESID 45 (C): CA 63.392 63.392 61.187 2.205 RESID 45 (C): CB 28.505 28.505 27.610 0.895 RESID 45 (C): H 7.676 7.676 7.646 0.030 RESID 46 (R): N 120.336 120.336 118.211 2.125 RESID 46 (R): HA 4.069 4.069 4.256 -0.187 RESID 46 (R): C 180.446 180.446 177.622 2.824 RESID 46 (R): CA 59.785 59.785 58.093 1.692 RESID 46 (R): CB 29.868 29.868 29.819 0.049 RESID 46 (R): H 8.109 8.109 8.083 0.026 RESID 47 (G): N 105.408 105.408 106.284 -0.876 RESID 47 (G): C 175.258 175.258 175.222 0.036 RESID 47 (G): CA 46.594 46.594 45.958 0.637 RESID 47 (G): H 8.466 8.466 7.946 0.520 RESID 48 (E): N 116.343 116.343 120.241 -3.898 RESID 48 (E): HA 4.525 4.525 4.449 0.076 RESID 48 (E): C 176.535 176.535 178.510 -1.975 RESID 48 (E): CA 55.792 55.792 56.466 -0.674 RESID 48 (E): CB 30.982 30.982 29.749 1.233 RESID 48 (E): H 7.050 7.050 7.714 -0.664 RESID 49 (L): N 118.652 118.652 121.444 -2.792 RESID 49 (L): HA 4.152 4.152 4.179 -0.027 RESID 49 (L): C 176.832 176.832 176.571 0.261 RESID 49 (L): CA 59.345 59.345 60.428 -1.083 RESID 49 (L): CB 38.496 38.496 39.328 -0.832 RESID 49 (L): H 7.385 7.385 7.479 -0.094 RESID 50 (P): HA 4.253 4.253 4.144 0.109 RESID 50 (P): C 179.744 179.744 178.093 1.651 RESID 50 (P): CA 66.559 66.559 66.132 0.427 RESID 50 (P): CB 30.762 30.762 31.009 -0.247 RESID 51 (A): N 120.418 120.418 118.690 1.728 RESID 51 (A): HA 4.145 4.145 4.126 0.019 RESID 51 (A): C 180.329 180.329 179.528 0.801 RESID 51 (A): CA 54.434 54.434 54.585 -0.151 RESID 51 (A): CB 18.370 18.370 18.297 0.073 RESID 51 (A): H 7.731 7.731 7.947 -0.216 RESID 52 (L): N 121.506 121.506 118.979 2.527 RESID 52 (L): HA 3.988 3.988 3.976 0.012 RESID 52 (L): C 177.944 177.944 178.107 -0.163 RESID 52 (L): CA 58.327 58.327 58.241 0.086 RESID 52 (L): CB 42.382 42.382 42.019 0.363 RESID 52 (L): H 8.355 8.355 8.381 -0.026 RESID 53 (K): N 119.732 119.732 119.195 0.537 RESID 53 (K): HA 3.903 3.903 3.825 0.078 RESID 53 (K): C 179.030 179.030 178.879 0.151 RESID 53 (K): CA 59.846 59.846 60.027 -0.181 RESID 53 (K): CB 32.211 32.211 31.938 0.273 RESID 53 (K): H 8.148 8.148 7.403 0.745 RESID 54 (E): N 117.779 117.779 119.241 -1.462 RESID 54 (E): HA 4.059 4.059 4.033 0.026 RESID 54 (E): C 179.646 179.646 179.302 0.344 RESID 54 (E): CA 59.625 59.625 59.283 0.342 RESID 54 (E): CB 29.567 29.567 29.149 0.418 RESID 54 (E): H 7.585 7.585 7.811 -0.226 RESID 55 (L): N 120.581 120.581 119.770 0.811 RESID 55 (L): HA 4.193 4.193 4.185 0.008 RESID 55 (L): C 178.557 178.557 178.195 0.362 RESID 55 (L): CA 58.235 58.235 57.678 0.557 RESID 55 (L): CB 43.011 43.011 42.113 0.898 RESID 55 (L): H 8.096 8.096 7.833 0.263 RESID 56 (E): N 118.023 118.023 119.172 -1.149 RESID 56 (E): HA 3.177 3.177 3.242 -0.065 RESID 56 (E): C 179.650 179.650 179.092 0.558 RESID 56 (E): CA 58.871 58.871 58.882 -0.011 RESID 56 (E): CB 26.985 26.985 28.649 -1.664 RESID 56 (E): H 8.181 8.181 8.141 0.040 RESID 57 (E): N 117.828 117.828 118.355 -0.527 RESID 57 (E): HA 4.104 4.104 4.092 0.012 RESID 57 (E): C 179.700 179.700 177.504 2.196 RESID 57 (E): CA 59.027 59.027 57.828 1.199 RESID 57 (E): CB 29.665 29.665 29.489 0.176 RESID 57 (E): H 7.762 7.762 8.204 -0.442 RESID 58 (K): N 120.896 120.896 118.166 2.730 RESID 58 (K): HA 3.979 3.979 4.032 -0.053 RESID 58 (K): C 178.715 178.715 177.555 1.160 RESID 58 (K): CA 59.078 59.078 58.239 0.839 RESID 58 (K): CB 32.980 32.980 32.983 -0.003 RESID 58 (K): H 8.410 8.410 7.601 0.809 RESID 59 (Y): N 113.713 113.713 115.880 -2.167 RESID 59 (Y): HA 4.312 4.312 4.589 -0.277 RESID 59 (Y): C 175.025 175.025 174.624 0.401 RESID 59 (Y): CA 58.973 58.973 56.878 2.095 RESID 59 (Y): CB 37.434 37.434 39.164 -1.730 RESID 59 (Y): H 8.102 8.102 7.675 0.427 RESID 60 (A): N 126.637 126.637 122.369 4.268 RESID 60 (A): HA 4.418 4.418 4.375 0.043 RESID 60 (A): C 179.208 179.208 178.423 0.785 RESID 60 (A): CA 54.534 54.534 53.555 0.979 RESID 60 (A): CB 18.589 18.589 19.015 -0.426 RESID 60 (A): H 7.201 7.201 7.493 -0.292 RESID 61 (G): N 111.816 111.816 110.410 1.406 RESID 61 (G): C 174.698 174.698 174.614 0.084 RESID 61 (G): CA 45.904 45.904 45.118 0.786 RESID 61 (G): H 9.184 9.184 8.863 0.321 RESID 62 (K): N 118.497 118.497 120.514 -2.017 RESID 62 (K): HA 4.879 4.879 4.611 0.268 RESID 62 (K): C 179.019 179.019 176.341 2.678 RESID 62 (K): CA 53.988 53.988 54.290 -0.302 RESID 62 (K): CB 33.840 33.840 33.580 0.260 RESID 62 (K): H 8.019 8.019 7.625 0.394 RESID 63 (D): N 122.982 122.982 120.738 2.244 RESID 63 (D): HA 4.527 4.527 4.670 -0.143 RESID 63 (D): C 174.065 174.065 174.839 -0.774 RESID 63 (D): CA 55.055 55.055 54.522 0.533 RESID 63 (D): CB 38.582 38.582 39.487 -0.905 RESID 63 (D): H 8.709 8.709 8.660 0.049 RESID 64 (I): N 122.219 122.219 113.118 9.101 RESID 64 (I): HA 4.607 4.607 4.546 0.061 RESID 64 (I): C 174.627 174.627 174.074 0.553 RESID 64 (I): CA 59.712 59.712 59.023 0.689 RESID 64 (I): CB 42.133 42.133 40.913 1.220 RESID 64 (I): H 8.678 8.678 7.325 1.353 RESID 65 (H): N 125.584 125.584 123.174 2.410 RESID 65 (H): HA 5.043 5.043 5.046 -0.003 RESID 65 (H): C 174.153 174.153 173.892 0.261 RESID 65 (H): CA 54.959 54.959 54.557 0.402 RESID 65 (H): CB 34.156 34.156 33.408 0.748 RESID 65 (H): H 9.204 9.204 8.960 0.244 RESID 66 (F): N 123.244 123.244 122.535 0.709 RESID 66 (F): HA 5.210 5.210 4.839 0.371 RESID 66 (F): C 175.463 175.463 174.670 0.793 RESID 66 (F): CA 58.088 58.088 57.988 0.100 RESID 66 (F): CB 39.637 39.637 39.859 -0.222 RESID 66 (F): H 9.262 9.262 9.224 0.038 RESID 67 (V): N 126.201 126.201 125.345 0.856 RESID 67 (V): HA 4.834 4.834 5.324 -0.490 RESID 67 (V): C 174.364 174.364 175.506 -1.142 RESID 67 (V): CA 60.724 60.724 60.372 0.352 RESID 67 (V): CB 34.893 34.893 33.780 1.113 RESID 67 (V): H 8.843 8.843 9.341 -0.498 RESID 68 (S): N 124.528 124.528 123.994 0.534 RESID 68 (S): HA 5.585 5.585 5.350 0.235 RESID 68 (S): C 172.858 172.858 173.165 -0.307 RESID 68 (S): CA 57.282 57.282 57.509 -0.227 RESID 68 (S): CB 65.032 65.032 63.724 1.308 RESID 68 (S): H 9.243 9.243 8.846 0.397 RESID 69 (L): N 126.695 126.695 125.955 0.740 RESID 69 (L): HA 4.517 4.517 5.456 -0.939 RESID 69 (L): C 174.652 174.652 176.387 -1.735 RESID 69 (L): CA 52.827 52.827 53.705 -0.877 RESID 69 (L): CB 43.895 43.895 45.709 -1.814 RESID 69 (L): H 9.360 9.360 9.000 0.360 RESID 70 (S): N 116.379 116.379 116.427 -0.048 RESID 70 (S): HA 4.905 4.905 5.184 -0.279 RESID 70 (S): C 176.307 176.307 174.549 1.758 RESID 70 (S): CA 55.213 55.213 56.359 -1.146 RESID 70 (S): CB 63.519 63.519 65.041 -1.522 RESID 70 (S): H 7.981 7.981 8.493 -0.512 RESID 71 (C): N 124.670 124.670 124.925 -0.255 RESID 71 (C): HA 4.958 4.958 4.818 0.140 RESID 71 (C): C 173.996 173.996 174.388 -0.392 RESID 71 (C): CA 55.483 55.483 56.723 -1.240 RESID 71 (C): CB 28.112 28.112 27.374 0.738 RESID 71 (C): H 8.609 8.609 9.043 -0.434 RESID 72 (D): N 122.398 122.398 123.883 -1.485 RESID 72 (D): HA 4.292 4.292 4.863 -0.571 RESID 72 (D): C 176.653 176.653 176.640 0.013 RESID 72 (D): CA 56.782 56.782 55.255 1.527 RESID 72 (D): CB 41.526 41.526 40.677 0.849 RESID 72 (D): H 8.557 8.557 7.842 0.715 RESID 73 (K): HA 4.065 4.065 4.023 0.042 RESID 73 (K): C 176.545 176.545 176.165 0.380 RESID 73 (K): CA 58.458 58.458 59.010 -0.551 RESID 73 (K): CB 32.641 32.641 32.123 0.518 RESID 74 (N): N 117.616 117.616 117.641 -0.025 RESID 74 (N): HA 4.905 4.905 4.790 0.115 RESID 74 (N): C 174.894 174.894 175.502 -0.608 RESID 74 (N): CA 51.521 51.521 52.125 -0.604 RESID 74 (N): CB 38.109 38.109 37.185 0.924 RESID 74 (N): H 8.625 8.625 8.076 0.549 RESID 75 (K): N 126.797 126.797 123.708 3.089 RESID 75 (K): HA 3.423 3.423 3.833 -0.410 RESID 75 (K): C 178.058 178.058 177.880 0.178 RESID 75 (K): CA 60.173 60.173 60.335 -0.162 RESID 75 (K): CB 33.291 33.291 32.408 0.883 RESID 75 (K): H 8.588 8.588 8.088 0.500 RESID 76 (K): N 117.875 117.875 119.810 -1.935 RESID 76 (K): HA 4.200 4.200 4.534 -0.334 RESID 76 (K): C 178.791 178.791 179.035 -0.244 RESID 76 (K): CA 58.608 58.608 59.299 -0.691 RESID 76 (K): CB 31.490 31.490 31.675 -0.185 RESID 76 (K): H 8.041 8.041 8.550 -0.509 RESID 77 (A): N 121.567 121.567 121.928 -0.361 RESID 77 (A): HA 4.123 4.123 4.208 -0.085 RESID 77 (A): C 181.191 181.191 179.783 1.408 RESID 77 (A): CA 54.957 54.957 54.858 0.098 RESID 77 (A): CB 17.759 17.759 18.100 -0.341 RESID 77 (A): H 7.366 7.366 8.257 -0.891 RESID 78 (W): N 119.497 119.497 120.659 -1.162 RESID 78 (W): HA 4.077 4.077 4.167 -0.090 RESID 78 (W): C 175.942 175.942 177.481 -1.539 RESID 78 (W): CA 61.761 61.761 59.067 2.694 RESID 78 (W): CB 27.272 27.272 30.239 -2.967 RESID 78 (W): H 7.187 7.187 8.395 -1.208 RESID 79 (E): N 118.771 118.771 119.257 -0.486 RESID 79 (E): HA 3.014 3.014 3.453 -0.439 RESID 79 (E): C 179.863 179.863 178.078 1.785 RESID 79 (E): CA 59.110 59.110 59.728 -0.619 RESID 79 (E): CB 30.220 30.220 28.999 1.221 RESID 79 (E): H 8.813 8.813 8.987 -0.174 RESID 80 (N): N 115.964 115.964 117.668 -1.704 RESID 80 (N): HA 4.339 4.339 4.504 -0.165 RESID 80 (N): C 176.749 176.749 177.518 -0.769 RESID 80 (N): CA 56.035 56.035 55.554 0.481 RESID 80 (N): CB 38.489 38.489 38.176 0.313 RESID 80 (N): H 8.491 8.491 7.890 0.601 RESID 81 (M): N 119.670 119.670 121.255 -1.585 RESID 81 (M): HA 4.149 4.149 4.161 -0.012 RESID 81 (M): C 177.933 177.933 177.495 0.438 RESID 81 (M): CA 60.276 60.276 58.128 2.148 RESID 81 (M): CB 32.518 32.518 32.295 0.223 RESID 81 (M): H 7.667 7.667 7.586 0.081 RESID 82 (V): N 117.634 117.634 118.288 -0.654 RESID 82 (V): HA 3.303 3.303 3.384 -0.081 RESID 82 (V): C 179.005 179.005 177.253 1.752 RESID 82 (V): CA 67.037 67.037 66.321 0.716 RESID 82 (V): CB 31.765 31.765 31.225 0.540 RESID 82 (V): H 8.338 8.338 8.099 0.239 RESID 83 (T): N 110.519 110.519 114.741 -4.222 RESID 83 (T): HA 3.983 3.983 3.901 0.082 RESID 83 (T): C 177.591 177.591 175.895 1.696 RESID 83 (T): CA 65.431 65.431 66.260 -0.829 RESID 83 (T): CB 69.156 69.156 68.644 0.512 RESID 83 (T): H 7.659 7.659 7.511 0.148 RESID 84 (K): N 123.927 123.927 120.193 3.734 RESID 84 (K): HA 4.069 4.069 4.205 -0.136 RESID 84 (K): C 178.582 178.582 177.902 0.680 RESID 84 (K): CA 59.877 59.877 58.150 1.727 RESID 84 (K): CB 32.323 32.323 32.658 -0.335 RESID 84 (K): H 8.665 8.665 7.584 1.081 RESID 85 (D): N 116.280 116.280 116.943 -0.663 RESID 85 (D): HA 4.750 4.750 4.582 0.168 RESID 85 (D): C 175.086 175.086 175.736 -0.650 RESID 85 (D): CA 54.693 54.693 55.194 -0.501 RESID 85 (D): CB 39.685 39.685 41.504 -1.819 RESID 85 (D): H 8.179 8.179 8.357 -0.178 RESID 86 (Q): N 116.258 116.258 115.325 0.933 RESID 86 (Q): HA 3.908 3.908 3.860 0.048 RESID 86 (Q): C 175.659 175.659 174.780 0.879 RESID 86 (Q): CA 56.171 56.171 56.243 -0.072 RESID 86 (Q): CB 26.290 26.290 25.805 0.485 RESID 86 (Q): H 7.431 7.431 8.101 -0.670 RESID 87 (L): N 117.031 117.031 120.175 -3.144 RESID 87 (L): HA 4.090 4.090 4.346 -0.256 RESID 87 (L): C 178.225 178.225 176.630 1.595 RESID 87 (L): CA 55.932 55.932 54.833 1.099 RESID 87 (L): CB 41.202 41.202 42.294 -1.092 RESID 87 (L): H 7.736 7.736 7.473 0.263 RESID 88 (K): N 122.367 122.367 122.863 -0.496 RESID 88 (K): HA 4.636 4.636 4.249 0.387 RESID 88 (K): C 177.538 177.538 176.312 1.226 RESID 88 (K): CA 54.930 54.930 55.088 -0.158 RESID 88 (K): CB 33.316 33.316 33.607 -0.291 RESID 88 (K): H 8.496 8.496 8.249 0.247 RESID 89 (G): N 108.452 108.452 106.535 1.917 RESID 89 (G): C 173.781 173.781 173.569 0.212 RESID 89 (G): CA 45.358 45.358 44.584 0.774 RESID 89 (G): H 8.497 8.497 8.583 -0.086 RESID 90 (I): N 123.295 123.295 122.584 0.711 RESID 90 (I): HA 4.371 4.371 4.041 0.330 RESID 90 (I): C 175.606 175.606 174.891 0.715 RESID 90 (I): CA 62.001 62.001 61.706 0.295 RESID 90 (I): CB 38.036 38.036 37.479 0.557 RESID 90 (I): H 8.728 8.728 8.267 0.461 RESID 91 (Q): N 128.632 128.632 126.140 2.492 RESID 91 (Q): HA 4.766 4.766 4.843 -0.077 RESID 91 (Q): C 174.618 174.618 174.352 0.266 RESID 91 (Q): CA 54.850 54.850 53.790 1.060 RESID 91 (Q): CB 28.341 28.341 30.691 -2.350 RESID 91 (Q): H 8.762 8.762 8.434 0.328 RESID 92 (L): N 120.830 120.830 122.878 -2.048 RESID 92 (L): HA 5.580 5.580 4.943 0.637 RESID 92 (L): C 176.828 176.828 175.235 1.593 RESID 92 (L): CA 52.801 52.801 53.415 -0.614 RESID 92 (L): CB 44.210 44.210 46.162 -1.952 RESID 92 (L): H 9.011 9.011 9.269 -0.258 RESID 93 (H): N 121.481 121.481 119.565 1.916 RESID 93 (H): HA 3.931 3.931 4.972 -1.041 RESID 93 (H): C 173.590 173.590 173.012 0.578 RESID 93 (H): CA 56.583 56.583 55.670 0.913 RESID 93 (H): CB 32.250 32.250 33.450 -1.200 RESID 93 (H): H 8.038 8.038 8.288 -0.250 RESID 94 (M): N 121.881 121.881 124.845 -2.964 RESID 94 (M): HA 3.866 3.866 3.842 0.024 RESID 94 (M): C 177.035 177.035 176.481 0.554 RESID 94 (M): CA 55.189 55.189 57.177 -1.988 RESID 94 (M): CB 33.993 33.993 34.008 -0.015 RESID 94 (M): H 8.039 8.039 8.531 -0.492 RESID 95 (G): N 104.041 104.041 105.957 -1.916 RESID 95 (G): C 174.251 174.251 175.034 -0.783 RESID 95 (G): CA 46.580 46.580 46.664 -0.084 RESID 95 (G): H 5.666 5.666 7.968 -2.302 RESID 96 (T): N 114.114 114.114 114.616 -0.502 RESID 96 (T): HA 4.211 4.211 4.216 -0.005 RESID 96 (T): C 175.122 175.122 174.324 0.798 RESID 96 (T): CA 61.339 61.339 63.369 -2.030 RESID 96 (T): CB 68.615 68.615 69.314 -0.700 RESID 96 (T): H 8.517 8.517 7.819 0.698 RESID 97 (D): N 121.892 121.892 120.198 1.694 RESID 97 (D): HA 4.585 4.585 4.632 -0.047 RESID 97 (D): C 178.241 178.241 175.400 2.841 RESID 97 (D): CA 55.800 55.800 53.921 1.879 RESID 97 (D): CB 43.129 43.129 43.004 0.125 RESID 97 (D): H 7.563 7.563 7.855 -0.292 RESID 98 (R): N 127.508 127.508 120.847 6.661 RESID 98 (R): HA 4.392 4.392 4.553 -0.161 RESID 98 (R): C 176.724 176.724 176.375 0.349 RESID 98 (R): CA 55.939 55.939 55.962 -0.024 RESID 98 (R): CB 30.291 30.291 30.237 0.054 RESID 98 (R): H 9.225 9.225 8.425 0.800 RESID 99 (T): N 116.384 116.384 118.925 -2.541 RESID 99 (T): HA 3.987 3.987 4.152 -0.165 RESID 99 (T): C 176.969 176.969 175.068 1.901 RESID 99 (T): CA 67.714 67.714 67.279 0.435 RESID 99 (T): CB 68.777 68.777 69.131 -0.354 RESID 99 (T): H 8.382 8.382 8.673 -0.291 RESID 100 (F): N 123.232 123.232 122.874 0.358 RESID 100 (F): HA 4.173 4.173 4.214 -0.041 RESID 100 (F): C 177.010 177.010 176.434 0.576 RESID 100 (F): CA 61.923 61.923 60.953 0.970 RESID 100 (F): CB 40.762 40.762 39.370 1.392 RESID 100 (F): H 7.998 7.998 9.179 -1.181 RESID 101 (M): N 115.968 115.968 118.940 -2.972 RESID 101 (M): HA 3.975 3.975 3.924 0.051 RESID 101 (M): C 178.763 178.763 177.425 1.338 RESID 101 (M): CA 58.552 58.552 57.961 0.591 RESID 101 (M): CB 32.593 32.593 31.646 0.947 RESID 101 (M): H 7.828 7.828 7.945 -0.117 RESID 102 (D): N 117.553 117.553 119.747 -2.194 RESID 102 (D): HA 4.522 4.522 4.374 0.148 RESID 102 (D): C 179.503 179.503 178.682 0.821 RESID 102 (D): CA 56.890 56.890 57.666 -0.776 RESID 102 (D): CB 39.926 39.926 41.082 -1.156 RESID 102 (D): H 8.828 8.828 7.938 0.890 RESID 103 (A): N 122.984 122.984 122.837 0.147 RESID 103 (A): HA 3.986 3.986 4.133 -0.147 RESID 103 (A): C 178.782 178.782 178.696 0.086 RESID 103 (A): CA 55.094 55.094 54.609 0.485 RESID 103 (A): CB 18.563 18.563 18.385 0.178 RESID 103 (A): H 7.567 7.567 7.795 -0.228 RESID 104 (Y): N 112.159 112.159 114.614 -2.455 RESID 104 (Y): HA 4.224 4.224 4.641 -0.417 RESID 104 (Y): C 173.821 173.821 174.811 -0.990 RESID 104 (Y): CA 58.498 58.498 55.778 2.720 RESID 104 (Y): CB 38.393 38.393 38.081 0.312 RESID 104 (Y): H 7.203 7.203 7.165 0.038 RESID 105 (L): N 119.433 119.433 116.818 2.615 RESID 105 (L): HA 3.985 3.985 3.982 0.003 RESID 105 (L): C 176.721 176.721 176.706 0.015 RESID 105 (L): CA 55.785 55.785 55.487 0.298 RESID 105 (L): CB 38.443 38.443 39.506 -1.063 RESID 105 (L): H 7.582 7.582 7.945 -0.363 RESID 106 (I): N 119.575 119.575 114.425 5.150 RESID 106 (I): HA 4.002 4.002 4.106 -0.104 RESID 106 (I): C 175.459 175.459 174.504 0.955 RESID 106 (I): CA 62.043 62.043 60.804 1.239 RESID 106 (I): CB 36.335 36.335 35.767 0.568 RESID 106 (I): H 8.774 8.774 7.764 1.010 RESID 107 (N): N 126.514 126.514 122.727 3.787 RESID 107 (N): HA 4.863 4.863 4.666 0.197 RESID 107 (N): C 174.584 174.584 176.212 -1.628 RESID 107 (N): CA 53.112 53.112 54.732 -1.620 RESID 107 (N): CB 38.977 38.977 39.559 -0.582 RESID 107 (N): H 8.364 8.364 8.023 0.341 RESID 108 (G): N 108.469 108.469 109.562 -1.093 RESID 108 (G): C 171.245 171.245 173.709 -2.464 RESID 108 (G): CA 45.269 45.269 44.460 0.809 RESID 108 (G): H 7.678 7.678 8.285 -0.607 RESID 109 (I): N 112.817 112.817 120.405 -7.588 RESID 109 (I): HA 4.406 4.406 4.562 -0.156 RESID 109 (I): C 173.498 173.498 174.471 -0.973 RESID 109 (I): CA 58.384 58.384 57.727 0.657 RESID 109 (I): CB 40.322 40.322 38.350 1.972 RESID 109 (I): H 7.868 7.868 7.479 0.389 RESID 110 (P): HA 4.742 4.742 4.464 0.278 RESID 110 (P): C 175.715 175.715 175.523 0.192 RESID 110 (P): CA 62.277 62.277 62.578 -0.301 RESID 110 (P): CB 36.368 36.368 32.431 3.938 RESID 111 (R): N 122.358 122.358 120.375 1.983 RESID 111 (R): HA 4.469 4.469 4.081 0.388 RESID 111 (R): C 171.541 171.541 174.795 -3.254 RESID 111 (R): CA 54.356 54.356 54.059 0.296 RESID 111 (R): CB 33.430 33.430 33.669 -0.239 RESID 111 (R): H 7.732 7.732 8.377 -0.645 RESID 112 (F): N 125.103 125.103 120.851 4.252 RESID 112 (F): HA 5.773 5.773 5.066 0.707 RESID 112 (F): C 175.097 175.097 174.795 0.302 RESID 112 (F): CA 55.791 55.791 55.876 -0.085 RESID 112 (F): CB 40.928 40.928 39.258 1.669 RESID 112 (F): H 8.929 8.929 7.576 1.353 RESID 113 (I): N 123.778 123.778 122.951 0.827 RESID 113 (I): HA 4.543 4.543 4.992 -0.449 RESID 113 (I): C 173.197 173.197 174.197 -1.000 RESID 113 (I): CA 60.286 60.286 59.799 0.487 RESID 113 (I): CB 44.246 44.246 42.505 1.741 RESID 113 (I): H 8.873 8.873 8.849 0.024 RESID 114 (L): N 127.146 127.146 126.341 0.805 RESID 114 (L): HA 6.014 6.014 5.440 0.574 RESID 114 (L): C 175.080 175.080 174.655 0.425 RESID 114 (L): CA 53.401 53.401 53.301 0.100 RESID 114 (L): CB 47.370 47.370 46.465 0.905 RESID 114 (L): H 8.974 8.974 8.800 0.174 RESID 115 (L): N 128.323 128.323 124.218 4.105 RESID 115 (L): HA 5.432 5.432 5.069 0.363 RESID 115 (L): C 176.660 176.660 175.551 1.109 RESID 115 (L): CA 53.077 53.077 53.911 -0.834 RESID 115 (L): CB 44.584 44.584 46.387 -1.803 RESID 115 (L): H 9.874 9.874 9.278 0.596 RESID 116 (D): N 119.834 119.834 121.717 -1.883 RESID 116 (D): HA 4.935 4.935 4.828 0.107 RESID 116 (D): C 176.898 176.898 177.631 -0.733 RESID 116 (D): CA 52.305 52.305 53.154 -0.849 RESID 116 (D): CB 41.028 41.028 43.098 -2.070 RESID 116 (D): H 9.357 9.357 9.005 0.352 RESID 117 (R): N 113.356 113.356 121.221 -7.865 RESID 117 (R): HA 3.717 3.717 3.933 -0.216 RESID 117 (R): C 177.105 177.105 177.721 -0.616 RESID 117 (R): CA 58.185 58.185 59.369 -1.184 RESID 117 (R): CB 30.437 30.437 29.784 0.653 RESID 117 (R): H 7.697 7.697 8.060 -0.363 RESID 118 (D): N 117.226 117.226 116.829 0.397 RESID 118 (D): HA 4.895 4.895 4.451 0.444 RESID 118 (D): C 176.657 176.657 176.974 -0.317 RESID 118 (D): CA 53.517 53.517 55.224 -1.707 RESID 118 (D): CB 42.556 42.556 41.067 1.489 RESID 118 (D): H 8.456 8.456 7.810 0.646 RESID 119 (G): N 109.074 109.074 107.042 2.032 RESID 119 (G): C 173.355 173.355 173.532 -0.177 RESID 119 (G): CA 46.256 46.256 45.133 1.123 RESID 119 (G): H 8.183 8.183 8.289 -0.106 RESID 120 (K): N 120.744 120.744 119.858 0.886 RESID 120 (K): HA 4.533 4.533 4.933 -0.400 RESID 120 (K): C 177.229 177.229 176.327 0.902 RESID 120 (K): CA 55.287 55.287 53.201 2.086 RESID 120 (K): CB 32.581 32.581 33.654 -1.073 RESID 120 (K): H 8.449 8.449 7.451 0.998 RESID 121 (I): N 121.221 121.221 127.455 -6.234 RESID 121 (I): HA 3.886 3.886 3.894 -0.008 RESID 121 (I): C 177.819 177.819 176.804 1.015 RESID 121 (I): CA 63.915 63.915 63.323 0.592 RESID 121 (I): CB 39.390 39.390 36.806 2.584 RESID 121 (I): H 8.715 8.715 8.995 -0.280 RESID 122 (I): N 127.165 127.165 127.972 -0.807 RESID 122 (I): HA 4.341 4.341 4.076 0.265 RESID 122 (I): C 176.978 176.978 176.590 0.388 RESID 122 (I): CA 63.719 63.719 63.174 0.545 RESID 122 (I): CB 38.652 38.652 38.660 -0.008 RESID 122 (I): H 8.974 8.974 8.573 0.401 RESID 123 (S): N 111.227 111.227 115.584 -4.357 RESID 123 (S): HA 4.738 4.738 4.715 0.023 RESID 123 (S): C 174.184 174.184 173.702 0.482 RESID 123 (S): CA 57.383 57.383 56.803 0.579 RESID 123 (S): CB 65.326 65.326 64.778 0.548 RESID 123 (S): H 7.850 7.850 7.956 -0.106 RESID 124 (A): N 131.373 131.373 127.156 4.217 RESID 124 (A): HA 4.485 4.485 4.004 0.481 RESID 124 (A): C 175.147 175.147 176.075 -0.928 RESID 124 (A): CA 53.035 53.035 54.004 -0.969 RESID 124 (A): CB 18.662 18.662 19.150 -0.488 RESID 124 (A): H 9.384 9.384 8.803 0.581 RESID 125 (N): N 119.476 119.476 114.117 5.359 RESID 125 (N): HA 5.056 5.056 5.229 -0.173 RESID 125 (N): C 173.593 173.593 174.326 -0.733 RESID 125 (N): CA 52.352 52.352 52.720 -0.368 RESID 125 (N): CB 38.304 38.304 39.896 -1.592 RESID 125 (N): H 8.191 8.191 7.753 0.438 RESID 126 (M): N 122.705 122.705 125.526 -2.821 RESID 126 (M): HA 4.585 4.585 4.783 -0.198 RESID 126 (M): C 175.215 175.215 174.590 0.625 RESID 126 (M): CA 53.849 53.849 54.763 -0.914 RESID 126 (M): CB 31.312 31.312 34.920 -3.608 RESID 126 (M): H 8.376 8.376 9.389 -1.013 RESID 127 (T): N 111.016 111.016 111.745 -0.729 RESID 127 (T): HA 4.291 4.291 3.784 0.507 RESID 127 (T): C 174.574 174.574 172.807 1.767 RESID 127 (T): CA 62.085 62.085 60.568 1.517 RESID 127 (T): CB 69.733 69.733 71.046 -1.313 RESID 127 (T): H 7.714 7.714 7.979 -0.265 RESID 128 (R): N 118.722 118.722 124.492 -5.770 RESID 128 (R): HA 3.308 3.308 4.953 -1.645 RESID 128 (R): C 176.978 176.978 175.718 1.260 RESID 128 (R): CA 54.727 54.727 53.163 1.564 RESID 128 (R): CB 29.598 29.598 31.513 -1.915 RESID 128 (R): H 8.658 8.658 8.017 0.641 RESID 129 (P): HA 3.933 3.933 4.098 -0.165 RESID 129 (P): C 175.794 175.794 177.494 -1.700 RESID 129 (P): CA 66.549 66.549 65.837 0.712 RESID 129 (P): CB 31.677 31.677 31.781 -0.104 RESID 130 (S): N 108.696 108.696 112.463 -3.767 RESID 130 (S): HA 3.988 3.988 4.199 -0.211 RESID 130 (S): C 174.445 174.445 174.912 -0.467 RESID 130 (S): CA 58.911 58.911 60.602 -1.692 RESID 130 (S): CB 62.680 62.680 63.307 -0.627 RESID 130 (S): H 8.375 8.375 8.357 0.018 RESID 131 (D): N 126.377 126.377 120.438 5.939 RESID 131 (D): HA 4.872 4.872 4.899 -0.027 RESID 131 (D): C 176.879 176.879 175.422 1.457 RESID 131 (D): CA 51.195 51.195 50.938 0.257 RESID 131 (D): CB 42.816 42.816 42.165 0.651 RESID 131 (D): H 7.514 7.514 8.026 -0.512 RESID 132 (P): HA 4.392 4.392 4.324 0.068 RESID 132 (P): C 178.097 178.097 177.774 0.323 RESID 132 (P): CA 65.079 65.079 64.317 0.762 RESID 132 (P): CB 32.409 32.409 32.233 0.175 RESID 133 (K): N 116.306 116.306 118.445 -2.139 RESID 133 (K): HA 3.958 3.958 4.118 -0.160 RESID 133 (K): C 179.532 179.532 178.942 0.590 RESID 133 (K): CA 58.521 58.521 58.758 -0.237 RESID 133 (K): CB 32.191 32.191 31.487 0.704 RESID 133 (K): H 8.842 8.842 7.763 1.079 RESID 134 (T): N 120.833 120.833 116.012 4.821 RESID 134 (T): HA 3.147 3.147 3.602 -0.455 RESID 134 (T): C 173.356 173.356 175.250 -1.894 RESID 134 (T): CA 66.383 66.383 66.232 0.151 RESID 134 (T): CB 66.847 66.847 68.018 -1.171 RESID 134 (T): H 8.292 8.292 8.264 0.028 RESID 135 (A): N 121.720 121.720 123.444 -1.724 RESID 135 (A): HA 3.583 3.583 3.334 0.249 RESID 135 (A): C 178.902 178.902 179.271 -0.369 RESID 135 (A): CA 54.999 54.999 54.781 0.218 RESID 135 (A): CB 17.775 17.775 18.174 -0.399 RESID 135 (A): H 7.030 7.030 7.624 -0.594 RESID 136 (E): N 114.623 114.623 118.582 -3.959 RESID 136 (E): HA 3.922 3.922 3.918 0.004 RESID 136 (E): C 179.199 179.199 179.065 0.134 RESID 136 (E): CA 59.837 59.837 58.999 0.838 RESID 136 (E): CB 29.786 29.786 29.487 0.299 RESID 136 (E): H 7.216 7.216 8.286 -1.070 RESID 137 (K): N 120.789 120.789 119.696 1.093 RESID 137 (K): HA 4.204 4.204 4.016 0.188 RESID 137 (K): C 178.834 178.834 178.778 0.056 RESID 137 (K): CA 57.343 57.343 58.627 -1.284 RESID 137 (K): CB 30.463 30.463 31.705 -1.242 RESID 137 (K): H 7.681 7.681 7.891 -0.210 RESID 138 (F): N 118.373 118.373 117.894 0.479 RESID 138 (F): HA 4.033 4.033 3.995 0.038 RESID 138 (F): C 178.027 178.027 178.023 0.004 RESID 138 (F): CA 57.507 57.507 59.867 -2.360 RESID 138 (F): CB 35.889 35.889 37.194 -1.305 RESID 138 (F): H 8.059 8.059 7.708 0.351 RESID 139 (N): N 117.611 117.611 117.472 0.139 RESID 139 (N): HA 4.404 4.404 4.475 -0.071 RESID 139 (N): C 178.190 178.190 177.790 0.400 RESID 139 (N): CA 56.224 56.224 56.263 -0.039 RESID 139 (N): CB 36.734 36.734 37.645 -0.911 RESID 139 (N): H 8.683 8.683 8.014 0.669 RESID 140 (E): N 121.432 121.432 121.195 0.237 RESID 140 (E): HA 4.005 4.005 4.045 -0.040 RESID 140 (E): C 179.751 179.751 179.767 -0.016 RESID 140 (E): CA 59.310 59.310 59.510 -0.200 RESID 140 (E): CB 30.055 30.055 29.689 0.366 RESID 140 (E): H 7.868 7.868 7.749 0.119 RESID 141 (L): N 119.968 119.968 119.127 0.841 RESID 141 (L): HA 4.016 4.016 4.040 -0.024 RESID 141 (L): C 179.293 179.293 178.967 0.326 RESID 141 (L): CA 57.436 57.436 57.164 0.272 RESID 141 (L): CB 41.183 41.183 42.062 -0.879 RESID 141 (L): H 8.303 8.303 8.309 -0.006 RESID 142 (L): N 115.040 115.040 114.009 1.031 RESID 142 (L): HA 4.384 4.384 4.302 0.082 RESID 142 (L): C 178.002 178.002 177.349 0.653 RESID 142 (L): CA 55.279 55.279 55.278 0.001 RESID 142 (L): CB 42.646 42.646 42.470 0.176 RESID 142 (L): H 8.230 8.230 8.341 -0.111 RESID 143 (G): N 108.977 108.977 106.124 2.853 RESID 143 (G): C 175.216 175.216 175.145 0.071 RESID 143 (G): CA 46.741 46.741 45.965 0.776 RESID 143 (G): H 7.762 7.762 7.851 -0.089 RESID 144 (L): N 119.660 119.660 119.804 -0.144 RESID 144 (L): HA 4.488 4.488 4.260 0.228 RESID 144 (L): C 177.375 177.375 176.599 0.776 RESID 144 (L): CA 54.525 54.525 57.068 -2.543 RESID 144 (L): CB 42.773 42.773 42.921 -0.148 RESID 144 (L): H 8.241 8.241 8.671 -0.430 RESID 145 (E): N 119.959 119.959 117.025 2.934 RESID 145 (E): HA 4.241 4.241 4.353 -0.112 RESID 145 (E): C 177.075 177.075 175.831 1.244 RESID 145 (E): CA 56.799 56.799 55.237 1.562 RESID 145 (E): CB 30.168 30.168 31.786 -1.618 RESID 145 (E): H 8.410 8.410 7.471 0.939 RESID 146 (G): N 109.412 109.412 107.617 1.795 RESID 146 (G): C 174.276 174.276 175.069 -0.793 RESID 146 (G): CA 45.445 45.445 45.936 -0.491 RESID 146 (G): H 8.422 8.422 8.485 -0.063 RESID 151 (H): HA 4.656 4.656 4.987 -0.331 RESID 151 (H): C 173.990 173.990 174.155 -0.165 RESID 151 (H): CA 56.044 56.044 55.802 0.242 RESID 151 (H): CB 30.076 30.076 31.109 -1.033 N HA C CA CB H RESID 3 (L): ----- -0.202 1.562 0.188 -1.121 ----- RESID 4 (R): -1.510 -0.089 1.848 -0.041 -0.749 -0.597 RESID 5 (S): 3.571 -0.391 -0.138 1.442 -2.005 0.478 RESID 6 (G): 2.838 ----- -0.594 -0.283 ----- -0.282 RESID 7 (N): 2.045 -0.115 0.506 0.522 -1.655 0.580 RESID 8 (P): ----- -0.003 0.315 -1.006 -0.014 ----- RESID 9 (S): 3.105 -0.042 -0.303 -0.565 0.423 0.486 RESID 10 (A): 8.146 -0.098 1.113 -0.518 1.132 -0.966 RESID 11 (A): 0.223 -0.631 1.481 1.440 -1.600 -0.049 RESID 12 (S): -2.212 0.341 0.425 -1.210 0.558 -0.843 RESID 13 (F): -2.039 0.042 0.836 0.542 -1.079 -0.163 RESID 14 (S): 2.446 0.045 -0.108 -0.611 -1.104 -0.397 RESID 15 (Y): -1.305 0.339 -0.140 -0.813 1.160 -0.623 RESID 16 (P): ----- 0.196 0.335 -0.126 0.447 ----- RESID 17 (D): -4.689 0.894 2.459 -2.087 -0.597 -0.183 RESID 18 (I): -2.971 0.753 -1.644 -1.560 2.224 -0.340 RESID 19 (N): 3.560 0.390 -0.138 -0.656 0.731 -0.443 RESID 20 (G): 0.956 ----- 1.003 0.754 ----- 0.121 RESID 21 (K): 3.405 -0.128 0.688 0.754 -0.283 1.169 RESID 22 (T): -3.707 -0.205 0.296 0.684 0.817 -0.181 RESID 23 (V): 2.316 -0.230 -0.157 1.868 -0.899 0.120 RESID 24 (S): 0.388 0.393 1.655 -1.305 -0.417 0.217 RESID 25 (L): 2.051 -0.335 2.847 3.250 -1.042 -1.024 RESID 26 (A): 1.013 -0.098 2.350 1.035 -0.674 0.057 RESID 27 (D): -1.835 -0.007 -1.063 -0.009 -0.379 0.052 RESID 28 (L): 1.122 -0.164 -0.775 -0.680 -0.965 0.209 RESID 29 (K): -1.232 0.315 0.299 0.365 0.587 -0.499 RESID 30 (G): -1.016 ----- 0.178 -0.646 ----- 0.482 RESID 31 (K): 0.091 -0.260 -2.109 0.873 2.054 0.063 RESID 32 (Y): -5.677 -0.340 -0.349 0.601 -0.347 -0.707 RESID 33 (I): -2.469 0.343 0.050 1.750 1.547 -0.262 RESID 34 (Y): 0.724 0.429 0.532 0.572 0.390 -0.395 RESID 35 (I): -1.470 0.449 0.348 -0.777 1.758 0.957 RESID 36 (D): -4.496 -0.371 -1.361 -0.777 -2.635 -0.040 RESID 37 (V): 0.673 0.020 -0.415 0.396 0.677 0.527 RESID 38 (W): -3.155 0.125 -1.468 1.962 2.513 -0.107 RESID 39 (A): -8.476 -0.301 1.439 1.623 1.141 -0.817 RESID 40 (T): -2.061 -0.224 0.035 0.316 0.828 0.696 RESID 41 (W): -7.114 -0.260 -0.212 -1.877 1.787 -0.548 RESID 42 (C): 8.656 0.318 -0.689 0.164 -0.113 -0.417 RESID 43 (G): 10.021 ----- ----- 2.304 ----- 2.067 RESID 44 (P): ----- 0.206 1.399 0.490 1.004 ----- RESID 45 (C): -3.177 0.173 1.561 2.205 0.895 0.030 RESID 46 (R): 2.125 -0.187 2.824 1.692 0.049 0.026 RESID 47 (G): -0.876 ----- 0.036 0.637 ----- 0.520 RESID 48 (E): -3.898 0.076 -1.975 -0.674 1.233 -0.664 RESID 49 (L): -2.792 -0.027 0.261 -1.083 -0.832 -0.094 RESID 50 (P): ----- 0.109 1.651 0.427 -0.247 ----- RESID 51 (A): 1.728 0.019 0.801 -0.151 0.073 -0.216 RESID 52 (L): 2.527 0.012 -0.163 0.086 0.363 -0.026 RESID 53 (K): 0.537 0.078 0.151 -0.181 0.273 0.745 RESID 54 (E): -1.462 0.026 0.344 0.342 0.418 -0.226 RESID 55 (L): 0.811 0.008 0.362 0.557 0.898 0.263 RESID 56 (E): -1.149 -0.065 0.558 -0.011 -1.664 0.040 RESID 57 (E): -0.527 0.012 2.196 1.199 0.176 -0.442 RESID 58 (K): 2.730 -0.053 1.160 0.839 -0.003 0.809 RESID 59 (Y): -2.167 -0.277 0.401 2.095 -1.730 0.427 RESID 60 (A): 4.268 0.043 0.785 0.979 -0.426 -0.292 RESID 61 (G): 1.406 ----- 0.084 0.786 ----- 0.321 RESID 62 (K): -2.017 0.268 2.678 -0.302 0.260 0.394 RESID 63 (D): 2.244 -0.143 -0.774 0.533 -0.905 0.049 RESID 64 (I): 9.101 0.061 0.553 0.689 1.220 1.353 RESID 65 (H): 2.410 -0.003 0.261 0.402 0.748 0.244 RESID 66 (F): 0.709 0.371 0.793 0.100 -0.222 0.038 RESID 67 (V): 0.856 -0.490 -1.142 0.352 1.113 -0.498 RESID 68 (S): 0.534 0.235 -0.307 -0.227 1.308 0.397 RESID 69 (L): 0.740 -0.939 -1.735 -0.877 -1.814 0.360 RESID 70 (S): -0.048 -0.279 1.758 -1.146 -1.522 -0.512 RESID 71 (C): -0.255 0.140 -0.392 -1.240 0.738 -0.434 RESID 72 (D): -1.485 -0.571 0.013 1.527 0.849 0.715 RESID 73 (K): ----- 0.042 0.380 -0.551 0.518 ----- RESID 74 (N): -0.025 0.115 -0.608 -0.604 0.924 0.549 RESID 75 (K): 3.089 -0.410 0.178 -0.162 0.883 0.500 RESID 76 (K): -1.935 -0.334 -0.244 -0.691 -0.185 -0.509 RESID 77 (A): -0.361 -0.085 1.408 0.098 -0.341 -0.891 RESID 78 (W): -1.162 -0.090 -1.539 2.694 -2.967 -1.208 RESID 79 (E): -0.486 -0.439 1.785 -0.619 1.221 -0.174 RESID 80 (N): -1.704 -0.165 -0.769 0.481 0.313 0.601 RESID 81 (M): -1.585 -0.012 0.438 2.148 0.223 0.081 RESID 82 (V): -0.654 -0.081 1.752 0.716 0.540 0.239 RESID 83 (T): -4.222 0.082 1.696 -0.829 0.512 0.148 RESID 84 (K): 3.734 -0.136 0.680 1.727 -0.335 1.081 RESID 85 (D): -0.663 0.168 -0.650 -0.501 -1.819 -0.178 RESID 86 (Q): 0.933 0.048 0.879 -0.072 0.485 -0.670 RESID 87 (L): -3.144 -0.256 1.595 1.099 -1.092 0.263 RESID 88 (K): -0.496 0.387 1.226 -0.158 -0.291 0.247 RESID 89 (G): 1.917 ----- 0.212 0.774 ----- -0.086 RESID 90 (I): 0.711 0.330 0.715 0.295 0.557 0.461 RESID 91 (Q): 2.492 -0.077 0.266 1.060 -2.350 0.328 RESID 92 (L): -2.048 0.637 1.593 -0.614 -1.952 -0.258 RESID 93 (H): 1.916 -1.041 0.578 0.913 -1.200 -0.250 RESID 94 (M): -2.964 0.024 0.554 -1.988 -0.015 -0.492 RESID 95 (G): -1.916 ----- -0.783 -0.084 ----- -2.302 RESID 96 (T): -0.502 -0.005 0.798 -2.030 -0.700 0.698 RESID 97 (D): 1.694 -0.047 2.841 1.879 0.125 -0.292 RESID 98 (R): 6.661 -0.161 0.349 -0.024 0.054 0.800 RESID 99 (T): -2.541 -0.165 1.901 0.435 -0.354 -0.291 RESID 100 (F): 0.358 -0.041 0.576 0.970 1.392 -1.181 RESID 101 (M): -2.972 0.051 1.338 0.591 0.947 -0.117 RESID 102 (D): -2.194 0.148 0.821 -0.776 -1.156 0.890 RESID 103 (A): 0.147 -0.147 0.086 0.485 0.178 -0.228 RESID 104 (Y): -2.455 -0.417 -0.990 2.720 0.312 0.038 RESID 105 (L): 2.615 0.003 0.015 0.298 -1.063 -0.363 RESID 106 (I): 5.150 -0.104 0.955 1.239 0.568 1.010 RESID 107 (N): 3.787 0.197 -1.628 -1.620 -0.582 0.341 RESID 108 (G): -1.093 ----- -2.464 0.809 ----- -0.607 RESID 109 (I): -7.588 -0.156 -0.973 0.657 1.972 0.389 RESID 110 (P): ----- 0.278 0.192 -0.301 3.938 ----- RESID 111 (R): 1.983 0.388 -3.254 0.296 -0.239 -0.645 RESID 112 (F): 4.252 0.707 0.302 -0.085 1.669 1.353 RESID 113 (I): 0.827 -0.449 -1.000 0.487 1.741 0.024 RESID 114 (L): 0.805 0.574 0.425 0.100 0.905 0.174 RESID 115 (L): 4.105 0.363 1.109 -0.834 -1.803 0.596 RESID 116 (D): -1.883 0.107 -0.733 -0.849 -2.070 0.352 RESID 117 (R): -7.865 -0.216 -0.616 -1.184 0.653 -0.363 RESID 118 (D): 0.397 0.444 -0.317 -1.707 1.489 0.646 RESID 119 (G): 2.032 ----- -0.177 1.123 ----- -0.106 RESID 120 (K): 0.886 -0.400 0.902 2.086 -1.073 0.998 RESID 121 (I): -6.234 -0.008 1.015 0.592 2.584 -0.280 RESID 122 (I): -0.807 0.265 0.388 0.545 -0.008 0.401 RESID 123 (S): -4.357 0.023 0.482 0.579 0.548 -0.106 RESID 124 (A): 4.217 0.481 -0.928 -0.969 -0.488 0.581 RESID 125 (N): 5.359 -0.173 -0.733 -0.368 -1.592 0.438 RESID 126 (M): -2.821 -0.198 0.625 -0.914 -3.608 -1.013 RESID 127 (T): -0.729 0.507 1.767 1.517 -1.313 -0.265 RESID 128 (R): -5.770 -1.645 1.260 1.564 -1.915 0.641 RESID 129 (P): ----- -0.165 -1.700 0.712 -0.104 ----- RESID 130 (S): -3.767 -0.211 -0.467 -1.692 -0.627 0.018 RESID 131 (D): 5.939 -0.027 1.457 0.257 0.651 -0.512 RESID 132 (P): ----- 0.068 0.323 0.762 0.175 ----- RESID 133 (K): -2.139 -0.160 0.590 -0.237 0.704 1.079 RESID 134 (T): 4.821 -0.455 -1.894 0.151 -1.171 0.028 RESID 135 (A): -1.724 0.249 -0.369 0.218 -0.399 -0.594 RESID 136 (E): -3.959 0.004 0.134 0.838 0.299 -1.070 RESID 137 (K): 1.093 0.188 0.056 -1.284 -1.242 -0.210 RESID 138 (F): 0.479 0.038 0.004 -2.360 -1.305 0.351 RESID 139 (N): 0.139 -0.071 0.400 -0.039 -0.911 0.669 RESID 140 (E): 0.237 -0.040 -0.016 -0.200 0.366 0.119 RESID 141 (L): 0.841 -0.024 0.326 0.272 -0.879 -0.006 RESID 142 (L): 1.031 0.082 0.653 0.001 0.176 -0.111 RESID 143 (G): 2.853 ----- 0.071 0.776 ----- -0.089 RESID 144 (L): -0.144 0.228 0.776 -2.543 -0.148 -0.430 RESID 145 (E): 2.934 -0.112 1.244 1.562 -1.618 0.939 RESID 146 (G): 1.795 ----- -0.793 -0.491 ----- -0.063 RESID 151 (H): ----- -0.331 -0.165 0.242 -1.033 ----- DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 135 Average Difference: -0.075 +/- 3.254 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 158 Average Difference: -0.037 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 144 Average Difference: -0.287 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 146 Average Difference: -0.176 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 134 Average Difference: 0.049 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 135 Average Difference: -0.028 +/- 0.603 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.642 -0.521 RESID 2 (S): CA 57.293 57.293 57.934 -0.641 RESID 2 (S): CB 63.545 63.545 63.701 -0.156 RESID 3 (L): HA 4.432 4.432 4.051 0.382 RESID 3 (L): C 177.383 177.383 177.911 -0.528 RESID 3 (L): CA 55.575 55.575 57.483 -1.908 RESID 3 (L): CB 42.584 42.584 41.329 1.255 RESID 4 (R): N 122.080 122.080 114.923 7.157 RESID 4 (R): HA 4.384 4.384 4.486 -0.102 RESID 4 (R): C 176.410 176.410 175.335 1.075 RESID 4 (R): CA 56.269 56.269 55.316 0.952 RESID 4 (R): CB 30.842 30.842 31.923 -1.081 RESID 4 (R): H 8.410 8.410 8.316 0.094 RESID 5 (S): N 117.023 117.023 115.175 1.848 RESID 5 (S): HA 4.423 4.423 4.764 -0.341 RESID 5 (S): C 175.039 175.039 174.233 0.806 RESID 5 (S): CA 58.605 58.605 57.694 0.911 RESID 5 (S): CB 64.044 64.044 64.728 -0.684 RESID 5 (S): H 8.292 8.292 7.939 0.353 RESID 6 (G): N 110.718 110.718 114.138 -3.420 RESID 6 (G): C 173.654 173.654 173.518 0.136 RESID 6 (G): CA 45.273 45.273 44.889 0.384 RESID 6 (G): H 8.446 8.446 8.608 -0.162 RESID 7 (N): N 119.287 119.287 120.719 -1.432 RESID 7 (N): HA 5.024 5.024 5.279 -0.255 RESID 7 (N): C 173.672 173.672 173.481 0.191 RESID 7 (N): CA 51.357 51.357 51.115 0.242 RESID 7 (N): CB 38.927 38.927 39.984 -1.057 RESID 7 (N): H 8.273 8.273 8.308 -0.035 RESID 8 (P): HA 4.447 4.447 4.536 -0.089 RESID 8 (P): C 176.899 176.899 176.938 -0.039 RESID 8 (P): CA 63.429 63.429 64.084 -0.655 RESID 8 (P): CB 32.216 32.216 32.197 0.019 RESID 9 (S): N 115.642 115.642 113.267 2.375 RESID 9 (S): HA 4.415 4.415 4.641 -0.226 RESID 9 (S): C 174.714 174.714 175.322 -0.608 RESID 9 (S): CA 58.488 58.488 56.981 1.507 RESID 9 (S): CB 64.048 64.048 64.271 -0.223 RESID 9 (S): H 8.336 8.336 8.023 0.313 RESID 10 (A): N 126.808 126.808 124.527 2.281 RESID 10 (A): HA 4.262 4.262 4.666 -0.404 RESID 10 (A): C 177.233 177.233 178.225 -0.992 RESID 10 (A): CA 53.230 53.230 54.332 -1.102 RESID 10 (A): CB 19.187 19.187 17.597 1.590 RESID 10 (A): H 8.137 8.137 9.128 -0.991 RESID 11 (A): N 120.449 120.449 120.993 -0.544 RESID 11 (A): HA 4.261 4.261 4.244 0.017 RESID 11 (A): C 177.469 177.469 177.360 0.109 RESID 11 (A): CA 52.475 52.475 54.153 -1.678 RESID 11 (A): CB 19.485 19.485 19.333 0.152 RESID 11 (A): H 7.851 7.851 8.025 -0.174 RESID 12 (S): N 114.186 114.186 112.762 1.424 RESID 12 (S): HA 4.312 4.312 4.561 -0.249 RESID 12 (S): C 173.593 173.593 173.193 0.400 RESID 12 (S): CA 58.099 58.099 57.832 0.267 RESID 12 (S): CB 63.320 63.320 63.151 0.169 RESID 12 (S): H 7.990 7.990 8.081 -0.091 RESID 13 (F): N 118.092 118.092 121.790 -3.698 RESID 13 (F): HA 4.780 4.780 4.686 0.094 RESID 13 (F): C 174.220 174.220 173.292 0.928 RESID 13 (F): CA 56.717 56.717 55.508 1.209 RESID 13 (F): CB 41.151 41.151 40.759 0.392 RESID 13 (F): H 7.147 7.147 7.435 -0.288 RESID 14 (S): N 116.456 116.456 114.417 2.039 RESID 14 (S): HA 5.162 5.162 4.927 0.235 RESID 14 (S): C 172.626 172.626 172.810 -0.184 RESID 14 (S): CA 57.390 57.390 57.803 -0.413 RESID 14 (S): CB 64.518 64.518 65.427 -0.909 RESID 14 (S): H 7.616 7.616 7.878 -0.262 RESID 15 (Y): N 122.384 122.384 124.465 -2.081 RESID 15 (Y): HA 5.206 5.206 4.918 0.288 RESID 15 (Y): C 172.543 172.543 172.985 -0.442 RESID 15 (Y): CA 55.946 55.946 55.954 -0.008 RESID 15 (Y): CB 43.227 43.227 41.547 1.680 RESID 15 (Y): H 8.558 8.558 9.177 -0.619 RESID 16 (P): HA 5.109 5.109 4.747 0.362 RESID 16 (P): C 176.475 176.475 176.488 -0.013 RESID 16 (P): CA 61.981 61.981 62.543 -0.562 RESID 16 (P): CB 32.662 32.662 31.917 0.745 RESID 17 (D): N 119.834 119.834 125.666 -5.832 RESID 17 (D): HA 5.739 5.739 4.892 0.847 RESID 17 (D): C 180.740 180.740 178.246 2.494 RESID 17 (D): CA 51.717 51.717 53.417 -1.700 RESID 17 (D): CB 42.561 42.561 43.551 -0.990 RESID 17 (D): H 8.643 8.643 8.846 -0.203 RESID 18 (I): N 118.340 118.340 121.420 -3.080 RESID 18 (I): HA 4.451 4.451 3.771 0.680 RESID 18 (I): C 175.742 175.742 176.640 -0.898 RESID 18 (I): CA 61.894 61.894 64.806 -2.912 RESID 18 (I): CB 39.240 39.240 38.252 0.988 RESID 18 (I): H 8.450 8.450 8.339 0.111 RESID 19 (N): N 119.377 119.377 117.232 2.145 RESID 19 (N): HA 5.015 5.015 4.621 0.394 RESID 19 (N): C 175.892 175.892 175.857 0.035 RESID 19 (N): CA 53.307 53.307 54.236 -0.929 RESID 19 (N): CB 39.825 39.825 39.072 0.753 RESID 19 (N): H 8.376 8.376 8.724 -0.348 RESID 20 (G): N 109.535 109.535 108.440 1.095 RESID 20 (G): C 174.285 174.285 173.288 0.997 RESID 20 (G): CA 45.793 45.793 45.089 0.704 RESID 20 (G): H 8.539 8.539 8.523 0.016 RESID 21 (K): N 124.675 124.675 121.226 3.449 RESID 21 (K): HA 4.443 4.443 4.560 -0.117 RESID 21 (K): C 176.537 176.537 176.001 0.536 RESID 21 (K): CA 55.444 55.444 54.803 0.641 RESID 21 (K): CB 32.754 32.754 33.248 -0.494 RESID 21 (K): H 8.608 8.608 7.440 1.168 RESID 22 (T): N 120.666 120.666 124.795 -4.129 RESID 22 (T): HA 4.087 4.087 4.239 -0.152 RESID 22 (T): C 174.431 174.431 173.876 0.555 RESID 22 (T): CA 64.292 64.292 63.568 0.724 RESID 22 (T): CB 69.069 69.069 68.276 0.793 RESID 22 (T): H 8.595 8.595 8.705 -0.110 RESID 23 (V): N 131.207 131.207 129.372 1.835 RESID 23 (V): HA 4.192 4.192 4.335 -0.143 RESID 23 (V): C 174.244 174.244 174.608 -0.364 RESID 23 (V): CA 62.456 62.456 60.123 2.333 RESID 23 (V): CB 33.791 33.791 34.639 -0.848 RESID 23 (V): H 8.937 8.937 8.425 0.512 RESID 24 (S): N 120.787 120.787 120.470 0.317 RESID 24 (S): HA 5.407 5.407 5.127 0.280 RESID 24 (S): C 176.169 176.169 173.590 2.579 RESID 24 (S): CA 55.135 55.135 55.795 -0.660 RESID 24 (S): CB 65.646 65.646 65.428 0.218 RESID 24 (S): H 8.554 8.554 9.189 -0.635 RESID 25 (L): N 124.332 124.332 120.018 4.314 RESID 25 (L): HA 3.687 3.687 4.211 -0.524 RESID 25 (L): C 179.364 179.364 176.443 2.921 RESID 25 (L): CA 58.217 58.217 53.535 4.682 RESID 25 (L): CB 40.538 40.538 41.828 -1.290 RESID 25 (L): H 7.811 7.811 7.880 -0.069 RESID 26 (A): N 119.799 119.799 120.834 -1.035 RESID 26 (A): HA 3.993 3.993 4.168 -0.175 RESID 26 (A): C 179.719 179.719 178.235 1.484 RESID 26 (A): CA 54.663 54.663 53.567 1.096 RESID 26 (A): CB 18.323 18.323 19.596 -1.273 RESID 26 (A): H 8.099 8.099 7.221 0.878 RESID 27 (D): N 116.553 116.553 118.106 -1.553 RESID 27 (D): HA 4.473 4.473 4.433 0.040 RESID 27 (D): C 176.915 176.915 177.329 -0.414 RESID 27 (D): CA 56.251 56.251 56.381 -0.130 RESID 27 (D): CB 40.788 40.788 40.655 0.133 RESID 27 (D): H 7.572 7.572 7.749 -0.177 RESID 28 (L): N 118.950 118.950 117.394 1.556 RESID 28 (L): HA 4.233 4.233 4.201 0.032 RESID 28 (L): C 175.542 175.542 176.290 -0.748 RESID 28 (L): CA 53.706 53.706 53.837 -0.131 RESID 28 (L): CB 41.049 41.049 41.910 -0.861 RESID 28 (L): H 7.363 7.363 7.473 -0.110 RESID 29 (K): N 118.429 118.429 119.851 -1.422 RESID 29 (K): HA 4.352 4.352 4.044 0.308 RESID 29 (K): C 178.063 178.063 177.236 0.827 RESID 29 (K): CA 57.777 57.777 57.268 0.509 RESID 29 (K): CB 33.440 33.440 32.848 0.592 RESID 29 (K): H 6.780 6.780 6.916 -0.136 RESID 30 (G): N 112.426 112.426 114.380 -1.954 RESID 30 (G): C 173.801 173.801 173.157 0.644 RESID 30 (G): CA 44.611 44.611 44.890 -0.279 RESID 30 (G): H 9.398 9.398 8.753 0.645 RESID 31 (K): N 119.295 119.295 120.248 -0.953 RESID 31 (K): HA 4.152 4.152 4.497 -0.345 RESID 31 (K): C 173.862 173.862 176.386 -2.524 RESID 31 (K): CA 55.188 55.188 54.397 0.791 RESID 31 (K): CB 36.968 36.968 35.243 1.725 RESID 31 (K): H 7.496 7.496 7.370 0.126 RESID 32 (Y): N 116.984 116.984 122.009 -5.025 RESID 32 (Y): HA 4.157 4.157 4.464 -0.307 RESID 32 (Y): C 175.226 175.226 175.931 -0.705 RESID 32 (Y): CA 60.590 60.590 60.100 0.490 RESID 32 (Y): CB 39.121 39.121 38.643 0.478 RESID 32 (Y): H 7.521 7.521 7.861 -0.340 RESID 33 (I): N 118.052 118.052 121.442 -3.390 RESID 33 (I): HA 4.907 4.907 4.426 0.481 RESID 33 (I): C 174.308 174.308 173.969 0.339 RESID 33 (I): CA 60.702 60.702 60.581 0.121 RESID 33 (I): CB 41.616 41.616 39.977 1.639 RESID 33 (I): H 8.467 8.467 8.873 -0.406 RESID 34 (Y): N 130.242 130.242 129.409 0.833 RESID 34 (Y): HA 5.526 5.526 5.431 0.095 RESID 34 (Y): C 174.245 174.245 173.465 0.780 RESID 34 (Y): CA 56.158 56.158 55.757 0.401 RESID 34 (Y): CB 40.133 40.133 41.806 -1.673 RESID 34 (Y): H 8.905 8.905 8.907 -0.002 RESID 35 (I): N 128.697 128.697 127.665 1.032 RESID 35 (I): HA 5.342 5.342 5.173 0.169 RESID 35 (I): C 174.520 174.520 173.853 0.667 RESID 35 (I): CA 59.749 59.749 59.376 0.374 RESID 35 (I): CB 40.899 40.899 41.547 -0.648 RESID 35 (I): H 9.445 9.445 8.811 0.634 RESID 36 (D): N 123.675 123.675 124.814 -1.139 RESID 36 (D): HA 4.848 4.848 5.912 -1.064 RESID 36 (D): C 174.385 174.385 175.637 -1.252 RESID 36 (D): CA 51.294 51.294 51.563 -0.270 RESID 36 (D): CB 41.778 41.778 44.400 -2.622 RESID 36 (D): H 8.875 8.875 8.727 0.148 RESID 37 (V): N 127.159 127.159 118.766 8.393 RESID 37 (V): HA 4.959 4.959 5.212 -0.253 RESID 37 (V): C 175.046 175.046 176.133 -1.087 RESID 37 (V): CA 62.245 62.245 61.296 0.949 RESID 37 (V): CB 31.807 31.807 32.835 -1.028 RESID 37 (V): H 8.603 8.603 7.956 0.647 RESID 38 (W): N 124.161 124.161 124.920 -0.759 RESID 38 (W): HA 5.237 5.237 4.996 0.241 RESID 38 (W): C 171.995 171.995 173.125 -1.130 RESID 38 (W): CA 55.207 55.207 53.917 1.290 RESID 38 (W): CB 33.187 33.187 30.634 2.553 RESID 38 (W): H 8.562 8.562 8.545 0.017 RESID 39 (A): N 116.252 116.252 125.271 -9.019 RESID 39 (A): HA 3.678 3.678 4.047 -0.369 RESID 39 (A): C 178.664 178.664 175.538 3.126 RESID 39 (A): CA 51.466 51.466 50.632 0.834 RESID 39 (A): CB 22.341 22.341 21.296 1.045 RESID 39 (A): H 6.757 6.757 7.912 -1.155 RESID 40 (T): N 114.321 114.321 115.243 -0.922 RESID 40 (T): HA 3.907 3.907 4.412 -0.505 RESID 40 (T): C 175.885 175.885 175.739 0.146 RESID 40 (T): CA 65.447 65.447 63.522 1.925 RESID 40 (T): CB 70.106 70.106 69.296 0.810 RESID 40 (T): H 9.639 9.639 8.787 0.852 RESID 41 (W): N 114.483 114.483 120.588 -6.105 RESID 41 (W): HA 4.563 4.563 4.601 -0.038 RESID 41 (W): C 176.189 176.189 176.059 0.130 RESID 41 (W): CA 54.698 54.698 57.726 -3.028 RESID 41 (W): CB 29.977 29.977 28.237 1.740 RESID 41 (W): H 6.401 6.401 7.722 -1.321 RESID 42 (C): N 123.536 123.536 119.012 4.524 RESID 42 (C): HA 4.568 4.568 3.987 0.581 RESID 42 (C): C 175.726 175.726 175.977 -0.251 RESID 42 (C): CA 58.700 58.700 59.447 -0.747 RESID 42 (C): CB 27.121 27.121 29.043 -1.922 RESID 42 (C): H 6.883 6.883 6.998 -0.115 RESID 43 (G): N 120.977 120.977 107.395 13.582 RESID 43 (G): CA 49.204 49.204 45.184 4.021 RESID 43 (G): H 9.653 9.653 7.622 2.031 RESID 44 (P): HA 4.487 4.487 4.323 0.164 RESID 44 (P): C 179.956 179.956 178.539 1.417 RESID 44 (P): CA 65.642 65.642 65.341 0.300 RESID 44 (P): CB 32.578 32.578 31.110 1.468 RESID 45 (C): N 113.925 113.925 113.300 0.625 RESID 45 (C): HA 4.313 4.313 4.629 -0.316 RESID 45 (C): C 178.325 178.325 176.934 1.391 RESID 45 (C): CA 63.392 63.392 59.781 3.611 RESID 45 (C): CB 28.505 28.505 27.247 1.258 RESID 45 (C): H 7.676 7.676 7.807 -0.131 RESID 46 (R): N 120.336 120.336 120.917 -0.581 RESID 46 (R): HA 4.069 4.069 4.422 -0.353 RESID 46 (R): C 180.446 180.446 178.811 1.635 RESID 46 (R): CA 59.785 59.785 58.318 1.467 RESID 46 (R): CB 29.868 29.868 30.091 -0.223 RESID 46 (R): H 8.109 8.109 8.548 -0.439 RESID 47 (G): N 105.408 105.408 106.518 -1.110 RESID 47 (G): C 175.258 175.258 174.655 0.603 RESID 47 (G): CA 46.594 46.594 45.629 0.965 RESID 47 (G): H 8.466 8.466 8.022 0.444 RESID 48 (E): N 116.343 116.343 119.375 -3.032 RESID 48 (E): HA 4.525 4.525 4.477 0.048 RESID 48 (E): C 176.535 176.535 177.768 -1.233 RESID 48 (E): CA 55.792 55.792 56.437 -0.645 RESID 48 (E): CB 30.982 30.982 29.800 1.182 RESID 48 (E): H 7.050 7.050 7.577 -0.527 RESID 49 (L): N 118.652 118.652 121.182 -2.530 RESID 49 (L): HA 4.152 4.152 4.161 -0.009 RESID 49 (L): C 176.832 176.832 176.794 0.038 RESID 49 (L): CA 59.345 59.345 59.655 -0.310 RESID 49 (L): CB 38.496 38.496 38.803 -0.308 RESID 49 (L): H 7.385 7.385 7.386 -0.001 RESID 50 (P): HA 4.253 4.253 4.140 0.113 RESID 50 (P): C 179.744 179.744 178.113 1.631 RESID 50 (P): CA 66.559 66.559 65.986 0.573 RESID 50 (P): CB 30.762 30.762 30.968 -0.206 RESID 51 (A): N 120.418 120.418 117.598 2.820 RESID 51 (A): HA 4.145 4.145 4.208 -0.063 RESID 51 (A): C 180.329 180.329 179.576 0.753 RESID 51 (A): CA 54.434 54.434 54.346 0.088 RESID 51 (A): CB 18.370 18.370 18.224 0.146 RESID 51 (A): H 7.731 7.731 7.462 0.269 RESID 52 (L): N 121.506 121.506 120.055 1.451 RESID 52 (L): HA 3.988 3.988 3.789 0.199 RESID 52 (L): C 177.944 177.944 177.943 0.001 RESID 52 (L): CA 58.327 58.327 57.767 0.559 RESID 52 (L): CB 42.382 42.382 41.949 0.433 RESID 52 (L): H 8.355 8.355 7.624 0.731 RESID 53 (K): N 119.732 119.732 118.669 1.063 RESID 53 (K): HA 3.903 3.903 3.848 0.055 RESID 53 (K): C 179.030 179.030 178.546 0.484 RESID 53 (K): CA 59.846 59.846 59.424 0.422 RESID 53 (K): CB 32.211 32.211 31.665 0.546 RESID 53 (K): H 8.148 8.148 7.490 0.658 RESID 54 (E): N 117.779 117.779 120.168 -2.389 RESID 54 (E): HA 4.059 4.059 3.951 0.108 RESID 54 (E): C 179.646 179.646 179.127 0.519 RESID 54 (E): CA 59.625 59.625 59.004 0.621 RESID 54 (E): CB 29.567 29.567 29.074 0.493 RESID 54 (E): H 7.585 7.585 7.799 -0.214 RESID 55 (L): N 120.581 120.581 119.503 1.078 RESID 55 (L): HA 4.193 4.193 4.147 0.046 RESID 55 (L): C 178.557 178.557 178.879 -0.322 RESID 55 (L): CA 58.235 58.235 57.078 1.157 RESID 55 (L): CB 43.011 43.011 41.175 1.836 RESID 55 (L): H 8.096 8.096 7.716 0.380 RESID 56 (E): N 118.023 118.023 120.177 -2.154 RESID 56 (E): HA 3.177 3.177 4.203 -1.026 RESID 56 (E): C 179.650 179.650 179.069 0.581 RESID 56 (E): CA 58.871 58.871 59.211 -0.340 RESID 56 (E): CB 26.985 26.985 29.402 -2.417 RESID 56 (E): H 8.181 8.181 7.964 0.217 RESID 57 (E): N 117.828 117.828 118.089 -0.261 RESID 57 (E): HA 4.104 4.104 4.140 -0.036 RESID 57 (E): C 179.700 179.700 178.963 0.737 RESID 57 (E): CA 59.027 59.027 58.521 0.506 RESID 57 (E): CB 29.665 29.665 29.144 0.521 RESID 57 (E): H 7.762 7.762 8.361 -0.599 RESID 58 (K): N 120.896 120.896 119.830 1.066 RESID 58 (K): HA 3.979 3.979 4.001 -0.022 RESID 58 (K): C 178.715 178.715 176.976 1.739 RESID 58 (K): CA 59.078 59.078 58.515 0.563 RESID 58 (K): CB 32.980 32.980 32.824 0.156 RESID 58 (K): H 8.410 8.410 7.726 0.684 RESID 59 (Y): N 113.713 113.713 116.569 -2.856 RESID 59 (Y): HA 4.312 4.312 4.643 -0.331 RESID 59 (Y): C 175.025 175.025 174.070 0.955 RESID 59 (Y): CA 58.973 58.973 55.404 3.569 RESID 59 (Y): CB 37.434 37.434 38.454 -1.020 RESID 59 (Y): H 8.102 8.102 7.517 0.585 RESID 60 (A): N 126.637 126.637 122.674 3.963 RESID 60 (A): HA 4.418 4.418 4.322 0.096 RESID 60 (A): C 179.208 179.208 178.882 0.326 RESID 60 (A): CA 54.534 54.534 53.876 0.658 RESID 60 (A): CB 18.589 18.589 18.137 0.452 RESID 60 (A): H 7.201 7.201 7.273 -0.072 RESID 61 (G): N 111.816 111.816 112.173 -0.357 RESID 61 (G): C 174.698 174.698 174.589 0.109 RESID 61 (G): CA 45.904 45.904 44.670 1.234 RESID 61 (G): H 9.184 9.184 9.057 0.127 RESID 62 (K): N 118.497 118.497 121.356 -2.859 RESID 62 (K): HA 4.879 4.879 4.360 0.519 RESID 62 (K): C 179.019 179.019 176.158 2.861 RESID 62 (K): CA 53.988 53.988 55.507 -1.519 RESID 62 (K): CB 33.840 33.840 32.913 0.927 RESID 62 (K): H 8.019 8.019 7.781 0.238 RESID 63 (D): N 122.982 122.982 120.126 2.856 RESID 63 (D): HA 4.527 4.527 4.700 -0.173 RESID 63 (D): C 174.065 174.065 174.691 -0.626 RESID 63 (D): CA 55.055 55.055 53.302 1.753 RESID 63 (D): CB 38.582 38.582 39.595 -1.013 RESID 63 (D): H 8.709 8.709 8.621 0.088 RESID 64 (I): N 122.219 122.219 112.045 10.174 RESID 64 (I): HA 4.607 4.607 4.906 -0.299 RESID 64 (I): C 174.627 174.627 173.241 1.386 RESID 64 (I): CA 59.712 59.712 58.833 0.879 RESID 64 (I): CB 42.133 42.133 41.639 0.494 RESID 64 (I): H 8.678 8.678 7.035 1.643 RESID 65 (H): N 125.584 125.584 118.124 7.460 RESID 65 (H): HA 5.043 5.043 4.862 0.181 RESID 65 (H): C 174.153 174.153 173.857 0.296 RESID 65 (H): CA 54.959 54.959 54.332 0.627 RESID 65 (H): CB 34.156 34.156 33.959 0.197 RESID 65 (H): H 9.204 9.204 8.174 1.030 RESID 66 (F): N 123.244 123.244 122.721 0.523 RESID 66 (F): HA 5.210 5.210 4.910 0.300 RESID 66 (F): C 175.463 175.463 174.352 1.111 RESID 66 (F): CA 58.088 58.088 57.613 0.475 RESID 66 (F): CB 39.637 39.637 38.835 0.802 RESID 66 (F): H 9.262 9.262 8.886 0.376 RESID 67 (V): N 126.201 126.201 124.444 1.757 RESID 67 (V): HA 4.834 4.834 4.676 0.158 RESID 67 (V): C 174.364 174.364 175.135 -0.771 RESID 67 (V): CA 60.724 60.724 60.951 -0.227 RESID 67 (V): CB 34.893 34.893 33.862 1.030 RESID 67 (V): H 8.843 8.843 9.078 -0.235 RESID 68 (S): N 124.528 124.528 122.860 1.668 RESID 68 (S): HA 5.585 5.585 5.647 -0.062 RESID 68 (S): C 172.858 172.858 173.289 -0.431 RESID 68 (S): CA 57.282 57.282 56.836 0.446 RESID 68 (S): CB 65.032 65.032 64.220 0.812 RESID 68 (S): H 9.243 9.243 9.006 0.237 RESID 69 (L): N 126.695 126.695 127.844 -1.149 RESID 69 (L): HA 4.517 4.517 5.906 -1.389 RESID 69 (L): C 174.652 174.652 176.038 -1.386 RESID 69 (L): CA 52.827 52.827 53.588 -0.761 RESID 69 (L): CB 43.895 43.895 45.632 -1.737 RESID 69 (L): H 9.360 9.360 9.294 0.066 RESID 70 (S): N 116.379 116.379 116.412 -0.033 RESID 70 (S): HA 4.905 4.905 4.992 -0.087 RESID 70 (S): C 176.307 176.307 174.454 1.853 RESID 70 (S): CA 55.213 55.213 56.485 -1.272 RESID 70 (S): CB 63.519 63.519 64.791 -1.272 RESID 70 (S): H 7.981 7.981 8.804 -0.823 RESID 71 (C): N 124.670 124.670 127.545 -2.875 RESID 71 (C): HA 4.958 4.958 4.596 0.362 RESID 71 (C): C 173.996 173.996 173.949 0.047 RESID 71 (C): CA 55.483 55.483 56.628 -1.145 RESID 71 (C): CB 28.112 28.112 26.981 1.131 RESID 71 (C): H 8.609 8.609 9.169 -0.560 RESID 72 (D): N 122.398 122.398 122.486 -0.088 RESID 72 (D): HA 4.292 4.292 4.590 -0.298 RESID 72 (D): C 176.653 176.653 176.210 0.443 RESID 72 (D): CA 56.782 56.782 55.512 1.270 RESID 72 (D): CB 41.526 41.526 41.387 0.139 RESID 72 (D): H 8.557 8.557 7.548 1.009 RESID 73 (K): HA 4.065 4.065 4.144 -0.079 RESID 73 (K): C 176.545 176.545 176.219 0.326 RESID 73 (K): CA 58.458 58.458 57.866 0.592 RESID 73 (K): CB 32.641 32.641 32.523 0.118 RESID 74 (N): N 117.616 117.616 119.084 -1.468 RESID 74 (N): HA 4.905 4.905 4.764 0.141 RESID 74 (N): C 174.894 174.894 175.444 -0.550 RESID 74 (N): CA 51.521 51.521 52.770 -1.249 RESID 74 (N): CB 38.109 38.109 37.506 0.603 RESID 74 (N): H 8.625 8.625 8.386 0.239 RESID 75 (K): N 126.797 126.797 124.189 2.608 RESID 75 (K): HA 3.423 3.423 3.729 -0.306 RESID 75 (K): C 178.058 178.058 177.817 0.241 RESID 75 (K): CA 60.173 60.173 60.310 -0.137 RESID 75 (K): CB 33.291 33.291 32.371 0.920 RESID 75 (K): H 8.588 8.588 7.802 0.786 RESID 76 (K): N 117.875 117.875 119.306 -1.431 RESID 76 (K): HA 4.200 4.200 4.396 -0.196 RESID 76 (K): C 178.791 178.791 178.918 -0.127 RESID 76 (K): CA 58.608 58.608 59.103 -0.495 RESID 76 (K): CB 31.490 31.490 31.329 0.161 RESID 76 (K): H 8.041 8.041 8.435 -0.394 RESID 77 (A): N 121.567 121.567 121.458 0.109 RESID 77 (A): HA 4.123 4.123 4.217 -0.094 RESID 77 (A): C 181.191 181.191 179.597 1.594 RESID 77 (A): CA 54.957 54.957 54.684 0.274 RESID 77 (A): CB 17.759 17.759 18.029 -0.270 RESID 77 (A): H 7.366 7.366 8.238 -0.872 RESID 78 (W): N 119.497 119.497 120.764 -1.267 RESID 78 (W): HA 4.077 4.077 4.261 -0.184 RESID 78 (W): C 175.942 175.942 177.146 -1.204 RESID 78 (W): CA 61.761 61.761 59.085 2.676 RESID 78 (W): CB 27.272 27.272 30.186 -2.914 RESID 78 (W): H 7.187 7.187 8.147 -0.960 RESID 79 (E): N 118.771 118.771 119.432 -0.661 RESID 79 (E): HA 3.014 3.014 3.515 -0.501 RESID 79 (E): C 179.863 179.863 178.127 1.736 RESID 79 (E): CA 59.110 59.110 59.724 -0.614 RESID 79 (E): CB 30.220 30.220 29.049 1.171 RESID 79 (E): H 8.813 8.813 9.001 -0.188 RESID 80 (N): N 115.964 115.964 117.958 -1.994 RESID 80 (N): HA 4.339 4.339 4.513 -0.174 RESID 80 (N): C 176.749 176.749 177.520 -0.771 RESID 80 (N): CA 56.035 56.035 55.827 0.208 RESID 80 (N): CB 38.489 38.489 38.235 0.254 RESID 80 (N): H 8.491 8.491 7.946 0.545 RESID 81 (M): N 119.670 119.670 121.545 -1.875 RESID 81 (M): HA 4.149 4.149 4.163 -0.014 RESID 81 (M): C 177.933 177.933 177.674 0.259 RESID 81 (M): CA 60.276 60.276 59.174 1.102 RESID 81 (M): CB 32.518 32.518 33.009 -0.491 RESID 81 (M): H 7.667 7.667 7.764 -0.097 RESID 82 (V): N 117.634 117.634 118.224 -0.590 RESID 82 (V): HA 3.303 3.303 3.620 -0.317 RESID 82 (V): C 179.005 179.005 177.965 1.040 RESID 82 (V): CA 67.037 67.037 65.623 1.415 RESID 82 (V): CB 31.765 31.765 30.827 0.938 RESID 82 (V): H 8.338 8.338 8.321 0.017 RESID 83 (T): N 110.519 110.519 116.479 -5.960 RESID 83 (T): HA 3.983 3.983 3.969 0.014 RESID 83 (T): C 177.591 177.591 175.954 1.637 RESID 83 (T): CA 65.431 65.431 66.526 -1.095 RESID 83 (T): CB 69.156 69.156 68.754 0.402 RESID 83 (T): H 7.659 7.659 7.556 0.103 RESID 84 (K): N 123.927 123.927 121.606 2.321 RESID 84 (K): HA 4.069 4.069 4.099 -0.030 RESID 84 (K): C 178.582 178.582 178.130 0.452 RESID 84 (K): CA 59.877 59.877 58.629 1.248 RESID 84 (K): CB 32.323 32.323 32.513 -0.189 RESID 84 (K): H 8.665 8.665 7.795 0.870 RESID 85 (D): N 116.280 116.280 116.566 -0.286 RESID 85 (D): HA 4.750 4.750 4.687 0.063 RESID 85 (D): C 175.086 175.086 174.980 0.106 RESID 85 (D): CA 54.693 54.693 55.323 -0.630 RESID 85 (D): CB 39.685 39.685 40.761 -1.075 RESID 85 (D): H 8.179 8.179 8.271 -0.092 RESID 86 (Q): N 116.258 116.258 112.925 3.333 RESID 86 (Q): HA 3.908 3.908 3.921 -0.013 RESID 86 (Q): C 175.659 175.659 175.253 0.406 RESID 86 (Q): CA 56.171 56.171 56.522 -0.351 RESID 86 (Q): CB 26.290 26.290 26.398 -0.108 RESID 86 (Q): H 7.431 7.431 7.489 -0.058 RESID 87 (L): N 117.031 117.031 120.330 -3.299 RESID 87 (L): HA 4.090 4.090 4.145 -0.055 RESID 87 (L): C 178.225 178.225 176.032 2.193 RESID 87 (L): CA 55.932 55.932 55.366 0.566 RESID 87 (L): CB 41.202 41.202 40.286 0.916 RESID 87 (L): H 7.736 7.736 7.366 0.370 RESID 88 (K): N 122.367 122.367 123.561 -1.194 RESID 88 (K): HA 4.636 4.636 4.644 -0.008 RESID 88 (K): C 177.538 177.538 176.191 1.347 RESID 88 (K): CA 54.930 54.930 54.288 0.641 RESID 88 (K): CB 33.316 33.316 35.271 -1.955 RESID 88 (K): H 8.496 8.496 7.899 0.597 RESID 89 (G): N 108.452 108.452 106.598 1.854 RESID 89 (G): C 173.781 173.781 173.178 0.603 RESID 89 (G): CA 45.358 45.358 44.438 0.920 RESID 89 (G): H 8.497 8.497 7.997 0.500 RESID 90 (I): N 123.295 123.295 124.197 -0.902 RESID 90 (I): HA 4.371 4.371 4.202 0.169 RESID 90 (I): C 175.606 175.606 174.413 1.193 RESID 90 (I): CA 62.001 62.001 61.486 0.515 RESID 90 (I): CB 38.036 38.036 37.610 0.426 RESID 90 (I): H 8.728 8.728 8.223 0.505 RESID 91 (Q): N 128.632 128.632 125.841 2.791 RESID 91 (Q): HA 4.766 4.766 4.929 -0.164 RESID 91 (Q): C 174.618 174.618 174.334 0.284 RESID 91 (Q): CA 54.850 54.850 53.842 1.008 RESID 91 (Q): CB 28.341 28.341 30.003 -1.662 RESID 91 (Q): H 8.762 8.762 8.432 0.330 RESID 92 (L): N 120.830 120.830 123.970 -3.140 RESID 92 (L): HA 5.580 5.580 4.994 0.586 RESID 92 (L): C 176.828 176.828 175.296 1.532 RESID 92 (L): CA 52.801 52.801 53.860 -1.059 RESID 92 (L): CB 44.210 44.210 46.175 -1.965 RESID 92 (L): H 9.011 9.011 9.282 -0.271 RESID 93 (H): N 121.481 121.481 121.537 -0.056 RESID 93 (H): HA 3.931 3.931 4.930 -0.999 RESID 93 (H): C 173.590 173.590 172.867 0.723 RESID 93 (H): CA 56.583 56.583 55.574 1.010 RESID 93 (H): CB 32.250 32.250 33.217 -0.967 RESID 93 (H): H 8.038 8.038 8.664 -0.626 RESID 94 (M): N 121.881 121.881 124.816 -2.935 RESID 94 (M): HA 3.866 3.866 3.476 0.390 RESID 94 (M): C 177.035 177.035 176.434 0.601 RESID 94 (M): CA 55.189 55.189 56.879 -1.690 RESID 94 (M): CB 33.993 33.993 33.787 0.206 RESID 94 (M): H 8.039 8.039 8.456 -0.417 RESID 95 (G): N 104.041 104.041 105.917 -1.876 RESID 95 (G): C 174.251 174.251 175.217 -0.966 RESID 95 (G): CA 46.580 46.580 46.597 -0.017 RESID 95 (G): H 5.666 5.666 7.679 -2.013 RESID 96 (T): N 114.114 114.114 116.319 -2.205 RESID 96 (T): HA 4.211 4.211 4.205 0.006 RESID 96 (T): C 175.122 175.122 175.234 -0.112 RESID 96 (T): CA 61.339 61.339 63.763 -2.424 RESID 96 (T): CB 68.615 68.615 69.342 -0.727 RESID 96 (T): H 8.517 8.517 7.775 0.742 RESID 97 (D): N 121.892 121.892 124.045 -2.153 RESID 97 (D): HA 4.585 4.585 4.937 -0.352 RESID 97 (D): C 178.241 178.241 175.865 2.376 RESID 97 (D): CA 55.800 55.800 54.008 1.792 RESID 97 (D): CB 43.129 43.129 39.547 3.583 RESID 97 (D): H 7.563 7.563 8.337 -0.774 RESID 98 (R): N 127.508 127.508 119.215 8.293 RESID 98 (R): HA 4.392 4.392 4.229 0.163 RESID 98 (R): C 176.724 176.724 177.135 -0.411 RESID 98 (R): CA 55.939 55.939 56.910 -0.971 RESID 98 (R): CB 30.291 30.291 29.089 1.202 RESID 98 (R): H 9.225 9.225 7.648 1.577 RESID 99 (T): N 116.384 116.384 115.053 1.331 RESID 99 (T): HA 3.987 3.987 4.149 -0.162 RESID 99 (T): C 176.969 176.969 175.275 1.694 RESID 99 (T): CA 67.714 67.714 65.528 2.186 RESID 99 (T): CB 68.777 68.777 68.771 0.006 RESID 99 (T): H 8.382 8.382 7.888 0.494 RESID 100 (F): N 123.232 123.232 121.574 1.658 RESID 100 (F): HA 4.173 4.173 4.429 -0.256 RESID 100 (F): C 177.010 177.010 176.261 0.749 RESID 100 (F): CA 61.923 61.923 59.920 2.003 RESID 100 (F): CB 40.762 40.762 39.269 1.493 RESID 100 (F): H 7.998 7.998 8.056 -0.058 RESID 101 (M): N 115.968 115.968 118.031 -2.063 RESID 101 (M): HA 3.975 3.975 4.067 -0.092 RESID 101 (M): C 178.763 178.763 178.428 0.335 RESID 101 (M): CA 58.552 58.552 57.706 0.845 RESID 101 (M): CB 32.593 32.593 31.334 1.259 RESID 101 (M): H 7.828 7.828 7.638 0.190 RESID 102 (D): N 117.553 117.553 118.728 -1.175 RESID 102 (D): HA 4.522 4.522 4.406 0.116 RESID 102 (D): C 179.503 179.503 177.519 1.984 RESID 102 (D): CA 56.890 56.890 57.165 -0.275 RESID 102 (D): CB 39.926 39.926 40.591 -0.665 RESID 102 (D): H 8.828 8.828 7.727 1.101 RESID 103 (A): N 122.984 122.984 120.001 2.983 RESID 103 (A): HA 3.986 3.986 4.010 -0.024 RESID 103 (A): C 178.782 178.782 177.994 0.788 RESID 103 (A): CA 55.094 55.094 53.850 1.244 RESID 103 (A): CB 18.563 18.563 18.505 0.058 RESID 103 (A): H 7.567 7.567 7.470 0.097 RESID 104 (Y): N 112.159 112.159 114.234 -2.075 RESID 104 (Y): HA 4.224 4.224 4.473 -0.249 RESID 104 (Y): C 173.821 173.821 175.300 -1.479 RESID 104 (Y): CA 58.498 58.498 58.207 0.291 RESID 104 (Y): CB 38.393 38.393 39.724 -1.331 RESID 104 (Y): H 7.203 7.203 7.249 -0.046 RESID 105 (L): N 119.433 119.433 115.912 3.521 RESID 105 (L): HA 3.985 3.985 3.995 -0.010 RESID 105 (L): C 176.721 176.721 176.341 0.380 RESID 105 (L): CA 55.785 55.785 55.965 -0.180 RESID 105 (L): CB 38.443 38.443 40.293 -1.850 RESID 105 (L): H 7.582 7.582 7.624 -0.042 RESID 106 (I): N 119.575 119.575 117.349 2.226 RESID 106 (I): HA 4.002 4.002 4.251 -0.249 RESID 106 (I): C 175.459 175.459 174.618 0.841 RESID 106 (I): CA 62.043 62.043 60.580 1.463 RESID 106 (I): CB 36.335 36.335 38.524 -2.189 RESID 106 (I): H 8.774 8.774 7.382 1.392 RESID 107 (N): N 126.514 126.514 121.677 4.837 RESID 107 (N): HA 4.863 4.863 4.751 0.112 RESID 107 (N): C 174.584 174.584 175.471 -0.887 RESID 107 (N): CA 53.112 53.112 53.049 0.063 RESID 107 (N): CB 38.977 38.977 38.454 0.523 RESID 107 (N): H 8.364 8.364 8.492 -0.128 RESID 108 (G): N 108.469 108.469 110.469 -2.000 RESID 108 (G): C 171.245 171.245 173.370 -2.125 RESID 108 (G): CA 45.269 45.269 44.527 0.742 RESID 108 (G): H 7.678 7.678 7.937 -0.259 RESID 109 (I): N 112.817 112.817 119.631 -6.814 RESID 109 (I): HA 4.406 4.406 4.629 -0.223 RESID 109 (I): C 173.498 173.498 174.500 -1.002 RESID 109 (I): CA 58.384 58.384 56.897 1.487 RESID 109 (I): CB 40.322 40.322 39.139 1.183 RESID 109 (I): H 7.868 7.868 7.721 0.147 RESID 110 (P): HA 4.742 4.742 4.443 0.299 RESID 110 (P): C 175.715 175.715 175.616 0.099 RESID 110 (P): CA 62.277 62.277 62.284 -0.007 RESID 110 (P): CB 36.368 36.368 32.491 3.877 RESID 111 (R): N 122.358 122.358 122.065 0.293 RESID 111 (R): HA 4.469 4.469 3.996 0.473 RESID 111 (R): C 171.541 171.541 174.798 -3.257 RESID 111 (R): CA 54.356 54.356 54.394 -0.038 RESID 111 (R): CB 33.430 33.430 32.141 1.289 RESID 111 (R): H 7.732 7.732 8.265 -0.533 RESID 112 (F): N 125.103 125.103 120.794 4.309 RESID 112 (F): HA 5.773 5.773 5.222 0.551 RESID 112 (F): C 175.097 175.097 175.062 0.035 RESID 112 (F): CA 55.791 55.791 56.202 -0.410 RESID 112 (F): CB 40.928 40.928 40.355 0.573 RESID 112 (F): H 8.929 8.929 8.397 0.532 RESID 113 (I): N 123.778 123.778 122.215 1.563 RESID 113 (I): HA 4.543 4.543 5.127 -0.584 RESID 113 (I): C 173.197 173.197 174.073 -0.876 RESID 113 (I): CA 60.286 60.286 59.765 0.521 RESID 113 (I): CB 44.246 44.246 42.252 1.994 RESID 113 (I): H 8.873 8.873 9.291 -0.418 RESID 114 (L): N 127.146 127.146 127.806 -0.660 RESID 114 (L): HA 6.014 6.014 5.349 0.665 RESID 114 (L): C 175.080 175.080 174.471 0.609 RESID 114 (L): CA 53.401 53.401 53.544 -0.143 RESID 114 (L): CB 47.370 47.370 45.713 1.657 RESID 114 (L): H 8.974 8.974 8.642 0.332 RESID 115 (L): N 128.323 128.323 125.019 3.304 RESID 115 (L): HA 5.432 5.432 5.297 0.135 RESID 115 (L): C 176.660 176.660 175.742 0.918 RESID 115 (L): CA 53.077 53.077 53.498 -0.421 RESID 115 (L): CB 44.584 44.584 46.057 -1.473 RESID 115 (L): H 9.874 9.874 9.339 0.535 RESID 116 (D): N 119.834 119.834 121.316 -1.482 RESID 116 (D): HA 4.935 4.935 5.007 -0.072 RESID 116 (D): C 176.898 176.898 178.017 -1.119 RESID 116 (D): CA 52.305 52.305 53.419 -1.114 RESID 116 (D): CB 41.028 41.028 43.276 -2.248 RESID 116 (D): H 9.357 9.357 8.769 0.588 RESID 117 (R): N 113.356 113.356 121.309 -7.953 RESID 117 (R): HA 3.717 3.717 4.165 -0.448 RESID 117 (R): C 177.105 177.105 177.693 -0.588 RESID 117 (R): CA 58.185 58.185 59.372 -1.187 RESID 117 (R): CB 30.437 30.437 30.197 0.240 RESID 117 (R): H 7.697 7.697 8.840 -1.143 RESID 118 (D): N 117.226 117.226 116.669 0.557 RESID 118 (D): HA 4.895 4.895 4.579 0.316 RESID 118 (D): C 176.657 176.657 176.663 -0.006 RESID 118 (D): CA 53.517 53.517 53.920 -0.403 RESID 118 (D): CB 42.556 42.556 40.954 1.602 RESID 118 (D): H 8.456 8.456 8.235 0.221 RESID 119 (G): N 109.074 109.074 108.083 0.991 RESID 119 (G): C 173.355 173.355 174.417 -1.062 RESID 119 (G): CA 46.256 46.256 45.372 0.884 RESID 119 (G): H 8.183 8.183 8.190 -0.007 RESID 120 (K): N 120.744 120.744 121.109 -0.365 RESID 120 (K): HA 4.533 4.533 4.472 0.061 RESID 120 (K): C 177.229 177.229 176.302 0.927 RESID 120 (K): CA 55.287 55.287 54.608 0.679 RESID 120 (K): CB 32.581 32.581 31.638 0.943 RESID 120 (K): H 8.449 8.449 7.558 0.891 RESID 121 (I): N 121.221 121.221 128.123 -6.902 RESID 121 (I): HA 3.886 3.886 3.886 -0.000 RESID 121 (I): C 177.819 177.819 176.236 1.583 RESID 121 (I): CA 63.915 63.915 63.237 0.678 RESID 121 (I): CB 39.390 39.390 36.959 2.431 RESID 121 (I): H 8.715 8.715 8.742 -0.028 RESID 122 (I): N 127.165 127.165 129.104 -1.939 RESID 122 (I): HA 4.341 4.341 4.235 0.106 RESID 122 (I): C 176.978 176.978 176.832 0.146 RESID 122 (I): CA 63.719 63.719 62.200 1.519 RESID 122 (I): CB 38.652 38.652 38.305 0.347 RESID 122 (I): H 8.974 8.974 8.535 0.439 RESID 123 (S): N 111.227 111.227 114.670 -3.443 RESID 123 (S): HA 4.738 4.738 4.731 0.007 RESID 123 (S): C 174.184 174.184 173.740 0.444 RESID 123 (S): CA 57.383 57.383 57.411 -0.028 RESID 123 (S): CB 65.326 65.326 64.903 0.423 RESID 123 (S): H 7.850 7.850 8.348 -0.498 RESID 124 (A): N 131.373 131.373 128.583 2.790 RESID 124 (A): HA 4.485 4.485 4.169 0.316 RESID 124 (A): C 175.147 175.147 176.989 -1.842 RESID 124 (A): CA 53.035 53.035 54.362 -1.327 RESID 124 (A): CB 18.662 18.662 19.151 -0.488 RESID 124 (A): H 9.384 9.384 8.722 0.662 RESID 125 (N): N 119.476 119.476 116.312 3.164 RESID 125 (N): HA 5.056 5.056 4.842 0.214 RESID 125 (N): C 173.593 173.593 174.101 -0.508 RESID 125 (N): CA 52.352 52.352 52.402 -0.050 RESID 125 (N): CB 38.304 38.304 38.122 0.182 RESID 125 (N): H 8.191 8.191 8.038 0.153 RESID 126 (M): N 122.705 122.705 125.458 -2.753 RESID 126 (M): HA 4.585 4.585 5.141 -0.556 RESID 126 (M): C 175.215 175.215 174.320 0.895 RESID 126 (M): CA 53.849 53.849 53.515 0.334 RESID 126 (M): CB 31.312 31.312 36.665 -5.353 RESID 126 (M): H 8.376 8.376 9.031 -0.655 RESID 127 (T): N 111.016 111.016 110.536 0.480 RESID 127 (T): HA 4.291 4.291 4.674 -0.383 RESID 127 (T): C 174.574 174.574 172.990 1.584 RESID 127 (T): CA 62.085 62.085 59.450 2.635 RESID 127 (T): CB 69.733 69.733 71.366 -1.633 RESID 127 (T): H 7.714 7.714 8.026 -0.312 RESID 128 (R): N 118.722 118.722 120.534 -1.812 RESID 128 (R): HA 3.308 3.308 4.703 -1.395 RESID 128 (R): C 176.978 176.978 175.905 1.073 RESID 128 (R): CA 54.727 54.727 53.652 1.075 RESID 128 (R): CB 29.598 29.598 30.661 -1.063 RESID 128 (R): H 8.658 8.658 7.599 1.059 RESID 129 (P): HA 3.933 3.933 4.263 -0.330 RESID 129 (P): C 175.794 175.794 177.027 -1.233 RESID 129 (P): CA 66.549 66.549 65.364 1.185 RESID 129 (P): CB 31.677 31.677 31.653 0.024 RESID 130 (S): N 108.696 108.696 111.774 -3.078 RESID 130 (S): HA 3.988 3.988 4.205 -0.217 RESID 130 (S): C 174.445 174.445 174.552 -0.107 RESID 130 (S): CA 58.911 58.911 59.961 -1.050 RESID 130 (S): CB 62.680 62.680 63.028 -0.348 RESID 130 (S): H 8.375 8.375 8.118 0.257 RESID 131 (D): N 126.377 126.377 121.213 5.164 RESID 131 (D): HA 4.872 4.872 4.973 -0.102 RESID 131 (D): C 176.879 176.879 174.944 1.935 RESID 131 (D): CA 51.195 51.195 50.850 0.345 RESID 131 (D): CB 42.816 42.816 42.615 0.201 RESID 131 (D): H 7.514 7.514 7.887 -0.373 RESID 132 (P): HA 4.392 4.392 4.194 0.198 RESID 132 (P): C 178.097 178.097 178.590 -0.493 RESID 132 (P): CA 65.079 65.079 64.723 0.356 RESID 132 (P): CB 32.409 32.409 32.312 0.097 RESID 133 (K): N 116.306 116.306 117.722 -1.416 RESID 133 (K): HA 3.958 3.958 4.261 -0.303 RESID 133 (K): C 179.532 179.532 179.153 0.379 RESID 133 (K): CA 58.521 58.521 59.532 -1.011 RESID 133 (K): CB 32.191 32.191 32.056 0.135 RESID 133 (K): H 8.842 8.842 8.845 -0.003 RESID 134 (T): N 120.833 120.833 114.648 6.185 RESID 134 (T): HA 3.147 3.147 3.627 -0.480 RESID 134 (T): C 173.356 173.356 175.108 -1.752 RESID 134 (T): CA 66.383 66.383 65.393 0.990 RESID 134 (T): CB 66.847 66.847 67.885 -1.038 RESID 134 (T): H 8.292 8.292 7.309 0.983 RESID 135 (A): N 121.720 121.720 123.929 -2.209 RESID 135 (A): HA 3.583 3.583 3.904 -0.321 RESID 135 (A): C 178.902 178.902 179.884 -0.982 RESID 135 (A): CA 54.999 54.999 54.876 0.123 RESID 135 (A): CB 17.775 17.775 18.237 -0.462 RESID 135 (A): H 7.030 7.030 7.255 -0.225 RESID 136 (E): N 114.623 114.623 117.824 -3.201 RESID 136 (E): HA 3.922 3.922 4.496 -0.574 RESID 136 (E): C 179.199 179.199 178.610 0.589 RESID 136 (E): CA 59.837 59.837 58.247 1.590 RESID 136 (E): CB 29.786 29.786 29.306 0.480 RESID 136 (E): H 7.216 7.216 8.588 -1.372 RESID 137 (K): N 120.789 120.789 120.486 0.303 RESID 137 (K): HA 4.204 4.204 4.122 0.082 RESID 137 (K): C 178.834 178.834 178.661 0.173 RESID 137 (K): CA 57.343 57.343 58.645 -1.302 RESID 137 (K): CB 30.463 30.463 32.232 -1.769 RESID 137 (K): H 7.681 7.681 7.303 0.378 RESID 138 (F): N 118.373 118.373 118.382 -0.009 RESID 138 (F): HA 4.033 4.033 4.015 0.018 RESID 138 (F): C 178.027 178.027 177.406 0.621 RESID 138 (F): CA 57.507 57.507 59.680 -2.173 RESID 138 (F): CB 35.889 35.889 37.809 -1.919 RESID 138 (F): H 8.059 8.059 8.008 0.051 RESID 139 (N): N 117.611 117.611 116.617 0.994 RESID 139 (N): HA 4.404 4.404 4.370 0.034 RESID 139 (N): C 178.190 178.190 177.250 0.940 RESID 139 (N): CA 56.224 56.224 55.955 0.269 RESID 139 (N): CB 36.734 36.734 37.949 -1.215 RESID 139 (N): H 8.683 8.683 7.954 0.729 RESID 140 (E): N 121.432 121.432 122.449 -1.017 RESID 140 (E): HA 4.005 4.005 4.049 -0.044 RESID 140 (E): C 179.751 179.751 179.457 0.294 RESID 140 (E): CA 59.310 59.310 59.510 -0.200 RESID 140 (E): CB 30.055 30.055 29.593 0.462 RESID 140 (E): H 7.868 7.868 7.700 0.168 RESID 141 (L): N 119.968 119.968 119.011 0.957 RESID 141 (L): HA 4.016 4.016 4.008 0.008 RESID 141 (L): C 179.293 179.293 179.335 -0.042 RESID 141 (L): CA 57.436 57.436 57.432 0.004 RESID 141 (L): CB 41.183 41.183 41.833 -0.650 RESID 141 (L): H 8.303 8.303 8.250 0.053 RESID 142 (L): N 115.040 115.040 115.881 -0.841 RESID 142 (L): HA 4.384 4.384 4.233 0.151 RESID 142 (L): C 178.002 178.002 177.821 0.181 RESID 142 (L): CA 55.279 55.279 55.751 -0.472 RESID 142 (L): CB 42.646 42.646 42.191 0.455 RESID 142 (L): H 8.230 8.230 7.699 0.531 RESID 143 (G): N 108.977 108.977 106.854 2.123 RESID 143 (G): C 175.216 175.216 174.645 0.571 RESID 143 (G): CA 46.741 46.741 45.414 1.327 RESID 143 (G): H 7.762 7.762 7.853 -0.091 RESID 144 (L): N 119.660 119.660 120.638 -0.978 RESID 144 (L): HA 4.488 4.488 4.556 -0.068 RESID 144 (L): C 177.375 177.375 175.879 1.496 RESID 144 (L): CA 54.525 54.525 54.088 0.437 RESID 144 (L): CB 42.773 42.773 42.231 0.542 RESID 144 (L): H 8.241 8.241 8.050 0.191 RESID 145 (E): N 119.959 119.959 118.950 1.009 RESID 145 (E): HA 4.241 4.241 4.217 0.024 RESID 145 (E): C 177.075 177.075 177.095 -0.020 RESID 145 (E): CA 56.799 56.799 57.464 -0.665 RESID 145 (E): CB 30.168 30.168 30.369 -0.202 RESID 145 (E): H 8.410 8.410 7.729 0.681 RESID 146 (G): N 109.412 109.412 110.466 -1.054 RESID 146 (G): C 174.276 174.276 174.779 -0.503 RESID 146 (G): CA 45.445 45.445 44.725 0.720 RESID 146 (G): H 8.422 8.422 8.673 -0.251 RESID 151 (H): HA 4.656 4.656 4.517 0.139 RESID 151 (H): C 173.990 173.990 173.838 0.152 RESID 151 (H): CA 56.044 56.044 55.885 0.159 RESID 151 (H): CB 30.076 30.076 30.723 -0.647 N HA C CA CB H RESID 3 (L): ----- 0.382 -0.528 -1.908 1.255 ----- RESID 4 (R): 7.157 -0.102 1.075 0.952 -1.081 0.094 RESID 5 (S): 1.848 -0.341 0.806 0.911 -0.684 0.353 RESID 6 (G): -3.420 ----- 0.136 0.384 ----- -0.162 RESID 7 (N): -1.432 -0.255 0.191 0.242 -1.057 -0.035 RESID 8 (P): ----- -0.089 -0.039 -0.655 0.019 ----- RESID 9 (S): 2.375 -0.226 -0.608 1.507 -0.223 0.313 RESID 10 (A): 2.281 -0.404 -0.992 -1.102 1.590 -0.991 RESID 11 (A): -0.544 0.017 0.109 -1.678 0.152 -0.174 RESID 12 (S): 1.424 -0.249 0.400 0.267 0.169 -0.091 RESID 13 (F): -3.698 0.094 0.928 1.209 0.392 -0.288 RESID 14 (S): 2.039 0.235 -0.184 -0.413 -0.909 -0.262 RESID 15 (Y): -2.081 0.288 -0.442 -0.008 1.680 -0.619 RESID 16 (P): ----- 0.362 -0.013 -0.562 0.745 ----- RESID 17 (D): -5.832 0.847 2.494 -1.700 -0.990 -0.203 RESID 18 (I): -3.080 0.680 -0.898 -2.912 0.988 0.111 RESID 19 (N): 2.145 0.394 0.035 -0.929 0.753 -0.348 RESID 20 (G): 1.095 ----- 0.997 0.704 ----- 0.016 RESID 21 (K): 3.449 -0.117 0.536 0.641 -0.494 1.168 RESID 22 (T): -4.129 -0.152 0.555 0.724 0.793 -0.110 RESID 23 (V): 1.835 -0.143 -0.364 2.333 -0.848 0.512 RESID 24 (S): 0.317 0.280 2.579 -0.660 0.218 -0.635 RESID 25 (L): 4.314 -0.524 2.921 4.682 -1.290 -0.069 RESID 26 (A): -1.035 -0.175 1.484 1.096 -1.273 0.878 RESID 27 (D): -1.553 0.040 -0.414 -0.130 0.133 -0.177 RESID 28 (L): 1.556 0.032 -0.748 -0.131 -0.861 -0.110 RESID 29 (K): -1.422 0.308 0.827 0.509 0.592 -0.136 RESID 30 (G): -1.954 ----- 0.644 -0.279 ----- 0.645 RESID 31 (K): -0.953 -0.345 -2.524 0.791 1.725 0.126 RESID 32 (Y): -5.025 -0.307 -0.705 0.490 0.478 -0.340 RESID 33 (I): -3.390 0.481 0.339 0.121 1.639 -0.406 RESID 34 (Y): 0.833 0.095 0.780 0.401 -1.673 -0.002 RESID 35 (I): 1.032 0.169 0.667 0.374 -0.648 0.634 RESID 36 (D): -1.139 -1.064 -1.252 -0.270 -2.622 0.148 RESID 37 (V): 8.393 -0.253 -1.087 0.949 -1.028 0.647 RESID 38 (W): -0.759 0.241 -1.130 1.290 2.553 0.017 RESID 39 (A): -9.019 -0.369 3.126 0.834 1.045 -1.155 RESID 40 (T): -0.922 -0.505 0.146 1.925 0.810 0.852 RESID 41 (W): -6.105 -0.038 0.130 -3.028 1.740 -1.321 RESID 42 (C): 4.524 0.581 -0.251 -0.747 -1.922 -0.115 RESID 43 (G): 13.582 ----- ----- 4.021 ----- 2.031 RESID 44 (P): ----- 0.164 1.417 0.300 1.468 ----- RESID 45 (C): 0.625 -0.316 1.391 3.611 1.258 -0.131 RESID 46 (R): -0.581 -0.353 1.635 1.467 -0.223 -0.439 RESID 47 (G): -1.110 ----- 0.603 0.965 ----- 0.444 RESID 48 (E): -3.032 0.048 -1.233 -0.645 1.182 -0.527 RESID 49 (L): -2.530 -0.009 0.038 -0.310 -0.308 -0.001 RESID 50 (P): ----- 0.113 1.631 0.573 -0.206 ----- RESID 51 (A): 2.820 -0.063 0.753 0.088 0.146 0.269 RESID 52 (L): 1.451 0.199 0.001 0.559 0.433 0.731 RESID 53 (K): 1.063 0.055 0.484 0.422 0.546 0.658 RESID 54 (E): -2.389 0.108 0.519 0.621 0.493 -0.214 RESID 55 (L): 1.078 0.046 -0.322 1.157 1.836 0.380 RESID 56 (E): -2.154 -1.026 0.581 -0.340 -2.417 0.217 RESID 57 (E): -0.261 -0.036 0.737 0.506 0.521 -0.599 RESID 58 (K): 1.066 -0.022 1.739 0.563 0.156 0.684 RESID 59 (Y): -2.856 -0.331 0.955 3.569 -1.020 0.585 RESID 60 (A): 3.963 0.096 0.326 0.658 0.452 -0.072 RESID 61 (G): -0.357 ----- 0.109 1.234 ----- 0.127 RESID 62 (K): -2.859 0.519 2.861 -1.519 0.927 0.238 RESID 63 (D): 2.856 -0.173 -0.626 1.753 -1.013 0.088 RESID 64 (I): 10.174 -0.299 1.386 0.879 0.494 1.643 RESID 65 (H): 7.460 0.181 0.296 0.627 0.197 1.030 RESID 66 (F): 0.523 0.300 1.111 0.475 0.802 0.376 RESID 67 (V): 1.757 0.158 -0.771 -0.227 1.030 -0.235 RESID 68 (S): 1.668 -0.062 -0.431 0.446 0.812 0.237 RESID 69 (L): -1.149 -1.389 -1.386 -0.761 -1.737 0.066 RESID 70 (S): -0.033 -0.087 1.853 -1.272 -1.272 -0.823 RESID 71 (C): -2.875 0.362 0.047 -1.145 1.131 -0.560 RESID 72 (D): -0.088 -0.298 0.443 1.270 0.139 1.009 RESID 73 (K): ----- -0.079 0.326 0.592 0.118 ----- RESID 74 (N): -1.468 0.141 -0.550 -1.249 0.603 0.239 RESID 75 (K): 2.608 -0.306 0.241 -0.137 0.920 0.786 RESID 76 (K): -1.431 -0.196 -0.127 -0.495 0.161 -0.394 RESID 77 (A): 0.109 -0.094 1.594 0.274 -0.270 -0.872 RESID 78 (W): -1.267 -0.184 -1.204 2.676 -2.914 -0.960 RESID 79 (E): -0.661 -0.501 1.736 -0.614 1.171 -0.188 RESID 80 (N): -1.994 -0.174 -0.771 0.208 0.254 0.545 RESID 81 (M): -1.875 -0.014 0.259 1.102 -0.491 -0.097 RESID 82 (V): -0.590 -0.317 1.040 1.415 0.938 0.017 RESID 83 (T): -5.960 0.014 1.637 -1.095 0.402 0.103 RESID 84 (K): 2.321 -0.030 0.452 1.248 -0.189 0.870 RESID 85 (D): -0.286 0.063 0.106 -0.630 -1.075 -0.092 RESID 86 (Q): 3.333 -0.013 0.406 -0.351 -0.108 -0.058 RESID 87 (L): -3.299 -0.055 2.193 0.566 0.916 0.370 RESID 88 (K): -1.194 -0.008 1.347 0.641 -1.955 0.597 RESID 89 (G): 1.854 ----- 0.603 0.920 ----- 0.500 RESID 90 (I): -0.902 0.169 1.193 0.515 0.426 0.505 RESID 91 (Q): 2.791 -0.164 0.284 1.008 -1.662 0.330 RESID 92 (L): -3.140 0.586 1.532 -1.059 -1.965 -0.271 RESID 93 (H): -0.056 -0.999 0.723 1.010 -0.967 -0.626 RESID 94 (M): -2.935 0.390 0.601 -1.690 0.206 -0.417 RESID 95 (G): -1.876 ----- -0.966 -0.017 ----- -2.013 RESID 96 (T): -2.205 0.006 -0.112 -2.424 -0.727 0.742 RESID 97 (D): -2.153 -0.352 2.376 1.792 3.583 -0.774 RESID 98 (R): 8.293 0.163 -0.411 -0.971 1.202 1.577 RESID 99 (T): 1.331 -0.162 1.694 2.186 0.006 0.494 RESID 100 (F): 1.658 -0.256 0.749 2.003 1.493 -0.058 RESID 101 (M): -2.063 -0.092 0.335 0.845 1.259 0.190 RESID 102 (D): -1.175 0.116 1.984 -0.275 -0.665 1.101 RESID 103 (A): 2.983 -0.024 0.788 1.244 0.058 0.097 RESID 104 (Y): -2.075 -0.249 -1.479 0.291 -1.331 -0.046 RESID 105 (L): 3.521 -0.010 0.380 -0.180 -1.850 -0.042 RESID 106 (I): 2.226 -0.249 0.841 1.463 -2.189 1.392 RESID 107 (N): 4.837 0.112 -0.887 0.063 0.523 -0.128 RESID 108 (G): -2.000 ----- -2.125 0.742 ----- -0.259 RESID 109 (I): -6.814 -0.223 -1.002 1.487 1.183 0.147 RESID 110 (P): ----- 0.299 0.099 -0.007 3.877 ----- RESID 111 (R): 0.293 0.473 -3.257 -0.038 1.289 -0.533 RESID 112 (F): 4.309 0.551 0.035 -0.410 0.573 0.532 RESID 113 (I): 1.563 -0.584 -0.876 0.521 1.994 -0.418 RESID 114 (L): -0.660 0.665 0.609 -0.143 1.657 0.332 RESID 115 (L): 3.304 0.135 0.918 -0.421 -1.473 0.535 RESID 116 (D): -1.482 -0.072 -1.119 -1.114 -2.248 0.588 RESID 117 (R): -7.953 -0.448 -0.588 -1.187 0.240 -1.143 RESID 118 (D): 0.557 0.316 -0.006 -0.403 1.602 0.221 RESID 119 (G): 0.991 ----- -1.062 0.884 ----- -0.007 RESID 120 (K): -0.365 0.061 0.927 0.679 0.943 0.891 RESID 121 (I): -6.902 -0.000 1.583 0.678 2.431 -0.028 RESID 122 (I): -1.939 0.106 0.146 1.519 0.347 0.439 RESID 123 (S): -3.443 0.007 0.444 -0.028 0.423 -0.498 RESID 124 (A): 2.790 0.316 -1.842 -1.327 -0.488 0.662 RESID 125 (N): 3.164 0.214 -0.508 -0.050 0.182 0.153 RESID 126 (M): -2.753 -0.556 0.895 0.334 -5.353 -0.655 RESID 127 (T): 0.480 -0.383 1.584 2.635 -1.633 -0.312 RESID 128 (R): -1.812 -1.395 1.073 1.075 -1.063 1.059 RESID 129 (P): ----- -0.330 -1.233 1.185 0.024 ----- RESID 130 (S): -3.078 -0.217 -0.107 -1.050 -0.348 0.257 RESID 131 (D): 5.164 -0.102 1.935 0.345 0.201 -0.373 RESID 132 (P): ----- 0.198 -0.493 0.356 0.097 ----- RESID 133 (K): -1.416 -0.303 0.379 -1.011 0.135 -0.003 RESID 134 (T): 6.185 -0.480 -1.752 0.990 -1.038 0.983 RESID 135 (A): -2.209 -0.321 -0.982 0.123 -0.462 -0.225 RESID 136 (E): -3.201 -0.574 0.589 1.590 0.480 -1.372 RESID 137 (K): 0.303 0.082 0.173 -1.302 -1.769 0.378 RESID 138 (F): -0.009 0.018 0.621 -2.173 -1.919 0.051 RESID 139 (N): 0.994 0.034 0.940 0.269 -1.215 0.729 RESID 140 (E): -1.017 -0.044 0.294 -0.200 0.462 0.168 RESID 141 (L): 0.957 0.008 -0.042 0.004 -0.650 0.053 RESID 142 (L): -0.841 0.151 0.181 -0.472 0.455 0.531 RESID 143 (G): 2.123 ----- 0.571 1.327 ----- -0.091 RESID 144 (L): -0.978 -0.068 1.496 0.437 0.542 0.191 RESID 145 (E): 1.009 0.024 -0.020 -0.665 -0.202 0.681 RESID 146 (G): -1.054 ----- -0.503 0.720 ----- -0.251 RESID 151 (H): ----- 0.139 0.152 0.159 -0.647 ----- DATA CS_STAT_INFO N RMS: 3.350 ppm Count: 135 Average Difference: -0.003 +/- 3.362 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 158 Average Difference: 0.013 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 144 Average Difference: -0.298 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.237 ppm Count: 146 Average Difference: -0.288 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 134 Average Difference: -0.015 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 135 Average Difference: -0.095 +/- 0.610 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.988 -0.867 RESID 2 (S): CA 57.293 57.293 57.580 -0.286 RESID 2 (S): CB 63.545 63.545 64.542 -0.997 RESID 3 (L): HA 4.432 4.432 4.468 -0.036 RESID 3 (L): C 177.383 177.383 175.649 1.734 RESID 3 (L): CA 55.575 55.575 55.121 0.454 RESID 3 (L): CB 42.584 42.584 41.151 1.433 RESID 4 (R): N 122.080 122.080 120.724 1.356 RESID 4 (R): HA 4.384 4.384 4.527 -0.143 RESID 4 (R): C 176.410 176.410 174.988 1.422 RESID 4 (R): CA 56.269 56.269 55.519 0.750 RESID 4 (R): CB 30.842 30.842 31.013 -0.171 RESID 4 (R): H 8.410 8.410 7.664 0.746 RESID 5 (S): N 117.023 117.023 122.087 -5.064 RESID 5 (S): HA 4.423 4.423 4.503 -0.080 RESID 5 (S): C 175.039 175.039 174.804 0.235 RESID 5 (S): CA 58.605 58.605 59.399 -0.794 RESID 5 (S): CB 64.044 64.044 63.560 0.483 RESID 5 (S): H 8.292 8.292 8.848 -0.556 RESID 6 (G): N 110.718 110.718 112.015 -1.297 RESID 6 (G): C 173.654 173.654 173.036 0.618 RESID 6 (G): CA 45.273 45.273 44.638 0.635 RESID 6 (G): H 8.446 8.446 8.703 -0.257 RESID 7 (N): N 119.287 119.287 115.505 3.782 RESID 7 (N): HA 5.024 5.024 4.449 0.575 RESID 7 (N): C 173.672 173.672 174.389 -0.717 RESID 7 (N): CA 51.357 51.357 53.270 -1.913 RESID 7 (N): CB 38.927 38.927 37.445 1.482 RESID 7 (N): H 8.273 8.273 8.048 0.225 RESID 8 (P): HA 4.447 4.447 4.327 0.120 RESID 8 (P): C 176.899 176.899 176.788 0.111 RESID 8 (P): CA 63.429 63.429 63.705 -0.276 RESID 8 (P): CB 32.216 32.216 32.127 0.089 RESID 9 (S): N 115.642 115.642 111.928 3.714 RESID 9 (S): HA 4.415 4.415 4.404 0.011 RESID 9 (S): C 174.714 174.714 175.266 -0.552 RESID 9 (S): CA 58.488 58.488 59.343 -0.855 RESID 9 (S): CB 64.048 64.048 62.654 1.394 RESID 9 (S): H 8.336 8.336 8.149 0.187 RESID 10 (A): N 126.808 126.808 125.535 1.273 RESID 10 (A): HA 4.262 4.262 4.467 -0.205 RESID 10 (A): C 177.233 177.233 177.560 -0.327 RESID 10 (A): CA 53.230 53.230 54.325 -1.095 RESID 10 (A): CB 19.187 19.187 18.425 0.762 RESID 10 (A): H 8.137 8.137 9.278 -1.141 RESID 11 (A): N 120.449 120.449 123.177 -2.728 RESID 11 (A): HA 4.261 4.261 4.323 -0.062 RESID 11 (A): C 177.469 177.469 176.350 1.119 RESID 11 (A): CA 52.475 52.475 51.331 1.144 RESID 11 (A): CB 19.485 19.485 17.816 1.669 RESID 11 (A): H 7.851 7.851 7.877 -0.026 RESID 12 (S): N 114.186 114.186 114.602 -0.416 RESID 12 (S): HA 4.312 4.312 3.961 0.351 RESID 12 (S): C 173.593 173.593 173.202 0.391 RESID 12 (S): CA 58.099 58.099 59.066 -0.967 RESID 12 (S): CB 63.320 63.320 62.241 1.079 RESID 12 (S): H 7.990 7.990 8.014 -0.024 RESID 13 (F): N 118.092 118.092 119.254 -1.162 RESID 13 (F): HA 4.780 4.780 4.594 0.186 RESID 13 (F): C 174.220 174.220 173.533 0.687 RESID 13 (F): CA 56.717 56.717 55.590 1.127 RESID 13 (F): CB 41.151 41.151 41.127 0.024 RESID 13 (F): H 7.147 7.147 7.334 -0.187 RESID 14 (S): N 116.456 116.456 114.441 2.015 RESID 14 (S): HA 5.162 5.162 5.106 0.056 RESID 14 (S): C 172.626 172.626 172.722 -0.096 RESID 14 (S): CA 57.390 57.390 56.889 0.500 RESID 14 (S): CB 64.518 64.518 65.053 -0.535 RESID 14 (S): H 7.616 7.616 8.132 -0.516 RESID 15 (Y): N 122.384 122.384 121.751 0.633 RESID 15 (Y): HA 5.206 5.206 4.971 0.235 RESID 15 (Y): C 172.543 172.543 173.247 -0.704 RESID 15 (Y): CA 55.946 55.946 56.311 -0.365 RESID 15 (Y): CB 43.227 43.227 42.483 0.744 RESID 15 (Y): H 8.558 8.558 9.123 -0.565 RESID 16 (P): HA 5.109 5.109 5.388 -0.279 RESID 16 (P): C 176.475 176.475 177.042 -0.567 RESID 16 (P): CA 61.981 61.981 62.172 -0.191 RESID 16 (P): CB 32.662 32.662 32.032 0.630 RESID 17 (D): N 119.834 119.834 125.464 -5.630 RESID 17 (D): HA 5.739 5.739 4.838 0.901 RESID 17 (D): C 180.740 180.740 177.938 2.802 RESID 17 (D): CA 51.717 51.717 54.022 -2.304 RESID 17 (D): CB 42.561 42.561 42.710 -0.149 RESID 17 (D): H 8.643 8.643 8.901 -0.258 RESID 18 (I): N 118.340 118.340 122.003 -3.663 RESID 18 (I): HA 4.451 4.451 3.872 0.579 RESID 18 (I): C 175.742 175.742 176.343 -0.601 RESID 18 (I): CA 61.894 61.894 62.684 -0.790 RESID 18 (I): CB 39.240 39.240 38.327 0.913 RESID 18 (I): H 8.450 8.450 8.148 0.302 RESID 19 (N): N 119.377 119.377 116.235 3.142 RESID 19 (N): HA 5.015 5.015 4.631 0.384 RESID 19 (N): C 175.892 175.892 175.521 0.371 RESID 19 (N): CA 53.307 53.307 53.587 -0.279 RESID 19 (N): CB 39.825 39.825 38.833 0.992 RESID 19 (N): H 8.376 8.376 8.888 -0.512 RESID 20 (G): N 109.535 109.535 108.225 1.310 RESID 20 (G): C 174.285 174.285 173.341 0.944 RESID 20 (G): CA 45.793 45.793 45.383 0.410 RESID 20 (G): H 8.539 8.539 8.255 0.284 RESID 21 (K): N 124.675 124.675 120.183 4.492 RESID 21 (K): HA 4.443 4.443 4.687 -0.244 RESID 21 (K): C 176.537 176.537 175.896 0.641 RESID 21 (K): CA 55.444 55.444 53.927 1.517 RESID 21 (K): CB 32.754 32.754 35.456 -2.702 RESID 21 (K): H 8.608 8.608 7.676 0.932 RESID 22 (T): N 120.666 120.666 122.115 -1.449 RESID 22 (T): HA 4.087 4.087 4.352 -0.265 RESID 22 (T): C 174.431 174.431 173.534 0.897 RESID 22 (T): CA 64.292 64.292 62.526 1.766 RESID 22 (T): CB 69.069 69.069 68.845 0.224 RESID 22 (T): H 8.595 8.595 8.564 0.031 RESID 23 (V): N 131.207 131.207 129.161 2.046 RESID 23 (V): HA 4.192 4.192 4.451 -0.259 RESID 23 (V): C 174.244 174.244 174.569 -0.325 RESID 23 (V): CA 62.456 62.456 60.236 2.220 RESID 23 (V): CB 33.791 33.791 34.156 -0.365 RESID 23 (V): H 8.937 8.937 8.360 0.577 RESID 24 (S): N 120.787 120.787 120.276 0.511 RESID 24 (S): HA 5.407 5.407 5.104 0.303 RESID 24 (S): C 176.169 176.169 174.914 1.255 RESID 24 (S): CA 55.135 55.135 56.279 -1.144 RESID 24 (S): CB 65.646 65.646 66.392 -0.746 RESID 24 (S): H 8.554 8.554 8.249 0.305 RESID 25 (L): N 124.332 124.332 121.463 2.869 RESID 25 (L): HA 3.687 3.687 3.764 -0.077 RESID 25 (L): C 179.364 179.364 177.159 2.205 RESID 25 (L): CA 58.217 58.217 55.584 2.632 RESID 25 (L): CB 40.538 40.538 41.606 -1.068 RESID 25 (L): H 7.811 7.811 8.665 -0.854 RESID 26 (A): N 119.799 119.799 119.793 0.006 RESID 26 (A): HA 3.993 3.993 3.831 0.162 RESID 26 (A): C 179.719 179.719 179.252 0.467 RESID 26 (A): CA 54.663 54.663 54.933 -0.270 RESID 26 (A): CB 18.323 18.323 17.818 0.505 RESID 26 (A): H 8.099 8.099 8.035 0.064 RESID 27 (D): N 116.553 116.553 119.279 -2.726 RESID 27 (D): HA 4.473 4.473 4.351 0.122 RESID 27 (D): C 176.915 176.915 177.389 -0.474 RESID 27 (D): CA 56.251 56.251 56.464 -0.213 RESID 27 (D): CB 40.788 40.788 40.846 -0.058 RESID 27 (D): H 7.572 7.572 8.077 -0.505 RESID 28 (L): N 118.950 118.950 116.339 2.611 RESID 28 (L): HA 4.233 4.233 2.850 1.383 RESID 28 (L): C 175.542 175.542 176.689 -1.147 RESID 28 (L): CA 53.706 53.706 54.418 -0.712 RESID 28 (L): CB 41.049 41.049 41.232 -0.183 RESID 28 (L): H 7.363 7.363 6.840 0.523 RESID 29 (K): N 118.429 118.429 118.656 -0.227 RESID 29 (K): HA 4.352 4.352 4.571 -0.219 RESID 29 (K): C 178.063 178.063 178.060 0.003 RESID 29 (K): CA 57.777 57.777 56.926 0.851 RESID 29 (K): CB 33.440 33.440 32.873 0.567 RESID 29 (K): H 6.780 6.780 7.002 -0.222 RESID 30 (G): N 112.426 112.426 108.012 4.414 RESID 30 (G): C 173.801 173.801 173.296 0.505 RESID 30 (G): CA 44.611 44.611 46.054 -1.443 RESID 30 (G): H 9.398 9.398 8.528 0.870 RESID 31 (K): N 119.295 119.295 120.242 -0.947 RESID 31 (K): HA 4.152 4.152 5.066 -0.914 RESID 31 (K): C 173.862 173.862 176.149 -2.287 RESID 31 (K): CA 55.188 55.188 54.580 0.608 RESID 31 (K): CB 36.968 36.968 35.622 1.346 RESID 31 (K): H 7.496 7.496 7.207 0.289 RESID 32 (Y): N 116.984 116.984 123.806 -6.822 RESID 32 (Y): HA 4.157 4.157 4.435 -0.278 RESID 32 (Y): C 175.226 175.226 175.412 -0.186 RESID 32 (Y): CA 60.590 60.590 60.974 -0.384 RESID 32 (Y): CB 39.121 39.121 39.400 -0.279 RESID 32 (Y): H 7.521 7.521 9.290 -1.769 RESID 33 (I): N 118.052 118.052 118.652 -0.600 RESID 33 (I): HA 4.907 4.907 4.518 0.389 RESID 33 (I): C 174.308 174.308 174.183 0.125 RESID 33 (I): CA 60.702 60.702 60.300 0.402 RESID 33 (I): CB 41.616 41.616 41.240 0.376 RESID 33 (I): H 8.467 8.467 8.844 -0.377 RESID 34 (Y): N 130.242 130.242 128.575 1.667 RESID 34 (Y): HA 5.526 5.526 5.190 0.336 RESID 34 (Y): C 174.245 174.245 173.390 0.855 RESID 34 (Y): CA 56.158 56.158 55.943 0.215 RESID 34 (Y): CB 40.133 40.133 41.006 -0.873 RESID 34 (Y): H 8.905 8.905 9.165 -0.260 RESID 35 (I): N 128.697 128.697 128.938 -0.241 RESID 35 (I): HA 5.342 5.342 5.400 -0.058 RESID 35 (I): C 174.520 174.520 174.276 0.244 RESID 35 (I): CA 59.749 59.749 58.449 1.300 RESID 35 (I): CB 40.899 40.899 39.138 1.761 RESID 35 (I): H 9.445 9.445 8.411 1.034 RESID 36 (D): N 123.675 123.675 125.680 -2.005 RESID 36 (D): HA 4.848 4.848 5.827 -0.979 RESID 36 (D): C 174.385 174.385 174.771 -0.386 RESID 36 (D): CA 51.294 51.294 51.849 -0.555 RESID 36 (D): CB 41.778 41.778 46.001 -4.223 RESID 36 (D): H 8.875 8.875 8.514 0.361 RESID 37 (V): N 127.159 127.159 120.350 6.809 RESID 37 (V): HA 4.959 4.959 4.838 0.121 RESID 37 (V): C 175.046 175.046 174.878 0.168 RESID 37 (V): CA 62.245 62.245 61.005 1.240 RESID 37 (V): CB 31.807 31.807 33.208 -1.401 RESID 37 (V): H 8.603 8.603 8.026 0.577 RESID 38 (W): N 124.161 124.161 125.880 -1.719 RESID 38 (W): HA 5.237 5.237 5.425 -0.188 RESID 38 (W): C 171.995 171.995 173.515 -1.520 RESID 38 (W): CA 55.207 55.207 53.770 1.437 RESID 38 (W): CB 33.187 33.187 31.731 1.456 RESID 38 (W): H 8.562 8.562 8.650 -0.088 RESID 39 (A): N 116.252 116.252 125.115 -8.863 RESID 39 (A): HA 3.678 3.678 3.326 0.352 RESID 39 (A): C 178.664 178.664 175.120 3.544 RESID 39 (A): CA 51.466 51.466 50.338 1.128 RESID 39 (A): CB 22.341 22.341 20.834 1.507 RESID 39 (A): H 6.757 6.757 7.773 -1.016 RESID 40 (T): N 114.321 114.321 113.560 0.761 RESID 40 (T): HA 3.907 3.907 4.466 -0.559 RESID 40 (T): C 175.885 175.885 175.775 0.110 RESID 40 (T): CA 65.447 65.447 63.789 1.658 RESID 40 (T): CB 70.106 70.106 69.181 0.925 RESID 40 (T): H 9.639 9.639 8.217 1.422 RESID 41 (W): N 114.483 114.483 121.237 -6.754 RESID 41 (W): HA 4.563 4.563 4.787 -0.224 RESID 41 (W): C 176.189 176.189 175.679 0.510 RESID 41 (W): CA 54.698 54.698 56.410 -1.712 RESID 41 (W): CB 29.977 29.977 28.838 1.139 RESID 41 (W): H 6.401 6.401 7.319 -0.918 RESID 42 (C): N 123.536 123.536 119.785 3.751 RESID 42 (C): HA 4.568 4.568 4.673 -0.105 RESID 42 (C): C 175.726 175.726 175.965 -0.239 RESID 42 (C): CA 58.700 58.700 56.759 1.941 RESID 42 (C): CB 27.121 27.121 25.948 1.173 RESID 42 (C): H 6.883 6.883 7.200 -0.317 RESID 43 (G): N 120.977 120.977 112.995 7.982 RESID 43 (G): CA 49.204 49.204 47.327 1.877 RESID 43 (G): H 9.653 9.653 8.525 1.128 RESID 44 (P): HA 4.487 4.487 4.293 0.194 RESID 44 (P): C 179.956 179.956 178.632 1.324 RESID 44 (P): CA 65.642 65.642 65.202 0.440 RESID 44 (P): CB 32.578 32.578 31.392 1.186 RESID 45 (C): N 113.925 113.925 114.927 -1.002 RESID 45 (C): HA 4.313 4.313 4.383 -0.070 RESID 45 (C): C 178.325 178.325 176.216 2.109 RESID 45 (C): CA 63.392 63.392 60.838 2.554 RESID 45 (C): CB 28.505 28.505 27.455 1.050 RESID 45 (C): H 7.676 7.676 8.310 -0.634 RESID 46 (R): N 120.336 120.336 118.460 1.876 RESID 46 (R): HA 4.069 4.069 4.197 -0.128 RESID 46 (R): C 180.446 180.446 177.770 2.676 RESID 46 (R): CA 59.785 59.785 57.930 1.855 RESID 46 (R): CB 29.868 29.868 30.034 -0.166 RESID 46 (R): H 8.109 8.109 7.756 0.353 RESID 47 (G): N 105.408 105.408 106.826 -1.418 RESID 47 (G): C 175.258 175.258 174.782 0.476 RESID 47 (G): CA 46.594 46.594 45.866 0.728 RESID 47 (G): H 8.466 8.466 7.883 0.583 RESID 48 (E): N 116.343 116.343 119.229 -2.886 RESID 48 (E): HA 4.525 4.525 4.494 0.031 RESID 48 (E): C 176.535 176.535 178.024 -1.489 RESID 48 (E): CA 55.792 55.792 55.779 0.013 RESID 48 (E): CB 30.982 30.982 29.798 1.184 RESID 48 (E): H 7.050 7.050 7.718 -0.668 RESID 49 (L): N 118.652 118.652 122.229 -3.577 RESID 49 (L): HA 4.152 4.152 4.211 -0.059 RESID 49 (L): C 176.832 176.832 176.662 0.170 RESID 49 (L): CA 59.345 59.345 60.094 -0.749 RESID 49 (L): CB 38.496 38.496 39.497 -1.001 RESID 49 (L): H 7.385 7.385 7.654 -0.269 RESID 50 (P): HA 4.253 4.253 4.173 0.080 RESID 50 (P): C 179.744 179.744 178.055 1.689 RESID 50 (P): CA 66.559 66.559 65.726 0.833 RESID 50 (P): CB 30.762 30.762 30.905 -0.144 RESID 51 (A): N 120.418 120.418 119.398 1.020 RESID 51 (A): HA 4.145 4.145 4.147 -0.002 RESID 51 (A): C 180.329 180.329 179.636 0.693 RESID 51 (A): CA 54.434 54.434 54.524 -0.090 RESID 51 (A): CB 18.370 18.370 18.085 0.285 RESID 51 (A): H 7.731 7.731 8.288 -0.557 RESID 52 (L): N 121.506 121.506 119.082 2.424 RESID 52 (L): HA 3.988 3.988 3.927 0.061 RESID 52 (L): C 177.944 177.944 177.872 0.072 RESID 52 (L): CA 58.327 58.327 57.600 0.727 RESID 52 (L): CB 42.382 42.382 41.735 0.647 RESID 52 (L): H 8.355 8.355 7.415 0.940 RESID 53 (K): N 119.732 119.732 119.591 0.141 RESID 53 (K): HA 3.903 3.903 3.839 0.064 RESID 53 (K): C 179.030 179.030 178.316 0.714 RESID 53 (K): CA 59.846 59.846 59.520 0.327 RESID 53 (K): CB 32.211 32.211 31.909 0.302 RESID 53 (K): H 8.148 8.148 7.286 0.862 RESID 54 (E): N 117.779 117.779 119.343 -1.564 RESID 54 (E): HA 4.059 4.059 3.941 0.118 RESID 54 (E): C 179.646 179.646 179.240 0.406 RESID 54 (E): CA 59.625 59.625 58.922 0.703 RESID 54 (E): CB 29.567 29.567 28.962 0.605 RESID 54 (E): H 7.585 7.585 7.851 -0.266 RESID 55 (L): N 120.581 120.581 119.948 0.633 RESID 55 (L): HA 4.193 4.193 3.840 0.353 RESID 55 (L): C 178.557 178.557 178.787 -0.230 RESID 55 (L): CA 58.235 58.235 57.939 0.296 RESID 55 (L): CB 43.011 43.011 41.442 1.569 RESID 55 (L): H 8.096 8.096 8.195 -0.099 RESID 56 (E): N 118.023 118.023 119.042 -1.019 RESID 56 (E): HA 3.177 3.177 3.788 -0.611 RESID 56 (E): C 179.650 179.650 179.336 0.314 RESID 56 (E): CA 58.871 58.871 59.448 -0.577 RESID 56 (E): CB 26.985 26.985 29.534 -2.549 RESID 56 (E): H 8.181 8.181 7.755 0.426 RESID 57 (E): N 117.828 117.828 117.371 0.457 RESID 57 (E): HA 4.104 4.104 4.174 -0.070 RESID 57 (E): C 179.700 179.700 178.740 0.960 RESID 57 (E): CA 59.027 59.027 58.469 0.558 RESID 57 (E): CB 29.665 29.665 29.229 0.436 RESID 57 (E): H 7.762 7.762 8.120 -0.358 RESID 58 (K): N 120.896 120.896 118.959 1.937 RESID 58 (K): HA 3.979 3.979 3.932 0.047 RESID 58 (K): C 178.715 178.715 176.468 2.247 RESID 58 (K): CA 59.078 59.078 57.976 1.102 RESID 58 (K): CB 32.980 32.980 32.508 0.472 RESID 58 (K): H 8.410 8.410 7.796 0.614 RESID 59 (Y): N 113.713 113.713 115.540 -1.827 RESID 59 (Y): HA 4.312 4.312 4.740 -0.428 RESID 59 (Y): C 175.025 175.025 175.005 0.020 RESID 59 (Y): CA 58.973 58.973 56.393 2.580 RESID 59 (Y): CB 37.434 37.434 38.952 -1.518 RESID 59 (Y): H 8.102 8.102 7.407 0.695 RESID 60 (A): N 126.637 126.637 123.799 2.838 RESID 60 (A): HA 4.418 4.418 4.296 0.122 RESID 60 (A): C 179.208 179.208 177.713 1.495 RESID 60 (A): CA 54.534 54.534 53.910 0.624 RESID 60 (A): CB 18.589 18.589 17.508 1.081 RESID 60 (A): H 7.201 7.201 7.605 -0.404 RESID 61 (G): N 111.816 111.816 111.814 0.002 RESID 61 (G): C 174.698 174.698 174.823 -0.125 RESID 61 (G): CA 45.904 45.904 44.838 1.066 RESID 61 (G): H 9.184 9.184 8.313 0.871 RESID 62 (K): N 118.497 118.497 121.513 -3.016 RESID 62 (K): HA 4.879 4.879 4.564 0.315 RESID 62 (K): C 179.019 179.019 175.182 3.837 RESID 62 (K): CA 53.988 53.988 55.422 -1.435 RESID 62 (K): CB 33.840 33.840 33.748 0.092 RESID 62 (K): H 8.019 8.019 7.907 0.112 RESID 63 (D): N 122.982 122.982 119.915 3.067 RESID 63 (D): HA 4.527 4.527 4.826 -0.299 RESID 63 (D): C 174.065 174.065 174.751 -0.686 RESID 63 (D): CA 55.055 55.055 53.202 1.853 RESID 63 (D): CB 38.582 38.582 40.954 -2.372 RESID 63 (D): H 8.709 8.709 8.564 0.145 RESID 64 (I): N 122.219 122.219 120.583 1.636 RESID 64 (I): HA 4.607 4.607 4.359 0.248 RESID 64 (I): C 174.627 174.627 173.369 1.258 RESID 64 (I): CA 59.712 59.712 59.852 -0.140 RESID 64 (I): CB 42.133 42.133 40.824 1.309 RESID 64 (I): H 8.678 8.678 7.709 0.969 RESID 65 (H): N 125.584 125.584 126.402 -0.818 RESID 65 (H): HA 5.043 5.043 4.816 0.227 RESID 65 (H): C 174.153 174.153 174.092 0.061 RESID 65 (H): CA 54.959 54.959 54.410 0.549 RESID 65 (H): CB 34.156 34.156 30.393 3.763 RESID 65 (H): H 9.204 9.204 8.944 0.260 RESID 66 (F): N 123.244 123.244 125.934 -2.690 RESID 66 (F): HA 5.210 5.210 4.634 0.576 RESID 66 (F): C 175.463 175.463 174.606 0.857 RESID 66 (F): CA 58.088 58.088 58.553 -0.465 RESID 66 (F): CB 39.637 39.637 38.368 1.269 RESID 66 (F): H 9.262 9.262 9.028 0.234 RESID 67 (V): N 126.201 126.201 125.527 0.674 RESID 67 (V): HA 4.834 4.834 5.414 -0.580 RESID 67 (V): C 174.364 174.364 175.386 -1.022 RESID 67 (V): CA 60.724 60.724 60.277 0.447 RESID 67 (V): CB 34.893 34.893 33.890 1.003 RESID 67 (V): H 8.843 8.843 9.304 -0.461 RESID 68 (S): N 124.528 124.528 122.723 1.805 RESID 68 (S): HA 5.585 5.585 5.532 0.053 RESID 68 (S): C 172.858 172.858 173.036 -0.178 RESID 68 (S): CA 57.282 57.282 57.331 -0.049 RESID 68 (S): CB 65.032 65.032 65.405 -0.373 RESID 68 (S): H 9.243 9.243 8.628 0.615 RESID 69 (L): N 126.695 126.695 123.747 2.948 RESID 69 (L): HA 4.517 4.517 5.634 -1.117 RESID 69 (L): C 174.652 174.652 176.798 -2.146 RESID 69 (L): CA 52.827 52.827 53.565 -0.738 RESID 69 (L): CB 43.895 43.895 43.829 0.066 RESID 69 (L): H 9.360 9.360 9.237 0.123 RESID 70 (S): N 116.379 116.379 118.282 -1.903 RESID 70 (S): HA 4.905 4.905 4.962 -0.057 RESID 70 (S): C 176.307 176.307 174.513 1.794 RESID 70 (S): CA 55.213 55.213 56.397 -1.184 RESID 70 (S): CB 63.519 63.519 63.940 -0.421 RESID 70 (S): H 7.981 7.981 8.984 -1.003 RESID 71 (C): N 124.670 124.670 128.081 -3.411 RESID 71 (C): HA 4.958 4.958 4.513 0.445 RESID 71 (C): C 173.996 173.996 174.156 -0.160 RESID 71 (C): CA 55.483 55.483 58.504 -3.021 RESID 71 (C): CB 28.112 28.112 26.566 1.546 RESID 71 (C): H 8.609 8.609 9.076 -0.467 RESID 72 (D): N 122.398 122.398 123.201 -0.803 RESID 72 (D): HA 4.292 4.292 4.740 -0.448 RESID 72 (D): C 176.653 176.653 176.715 -0.062 RESID 72 (D): CA 56.782 56.782 54.606 2.175 RESID 72 (D): CB 41.526 41.526 41.901 -0.374 RESID 72 (D): H 8.557 8.557 7.445 1.112 RESID 73 (K): HA 4.065 4.065 4.227 -0.162 RESID 73 (K): C 176.545 176.545 176.174 0.371 RESID 73 (K): CA 58.458 58.458 57.319 1.139 RESID 73 (K): CB 32.641 32.641 31.933 0.708 RESID 74 (N): N 117.616 117.616 120.122 -2.506 RESID 74 (N): HA 4.905 4.905 4.902 0.003 RESID 74 (N): C 174.894 174.894 175.001 -0.107 RESID 74 (N): CA 51.521 51.521 52.258 -0.737 RESID 74 (N): CB 38.109 38.109 38.182 -0.073 RESID 74 (N): H 8.625 8.625 7.848 0.777 RESID 75 (K): N 126.797 126.797 123.374 3.423 RESID 75 (K): HA 3.423 3.423 3.732 -0.309 RESID 75 (K): C 178.058 178.058 177.816 0.242 RESID 75 (K): CA 60.173 60.173 60.436 -0.263 RESID 75 (K): CB 33.291 33.291 32.291 1.000 RESID 75 (K): H 8.588 8.588 7.669 0.919 RESID 76 (K): N 117.875 117.875 119.099 -1.224 RESID 76 (K): HA 4.200 4.200 4.340 -0.140 RESID 76 (K): C 178.791 178.791 178.674 0.117 RESID 76 (K): CA 58.608 58.608 59.365 -0.757 RESID 76 (K): CB 31.490 31.490 31.545 -0.055 RESID 76 (K): H 8.041 8.041 8.365 -0.324 RESID 77 (A): N 121.567 121.567 121.119 0.448 RESID 77 (A): HA 4.123 4.123 4.180 -0.057 RESID 77 (A): C 181.191 181.191 179.640 1.551 RESID 77 (A): CA 54.957 54.957 54.663 0.294 RESID 77 (A): CB 17.759 17.759 17.945 -0.186 RESID 77 (A): H 7.366 7.366 8.207 -0.841 RESID 78 (W): N 119.497 119.497 120.284 -0.787 RESID 78 (W): HA 4.077 4.077 4.164 -0.087 RESID 78 (W): C 175.942 175.942 177.455 -1.513 RESID 78 (W): CA 61.761 61.761 59.479 2.282 RESID 78 (W): CB 27.272 27.272 29.732 -2.460 RESID 78 (W): H 7.187 7.187 8.498 -1.311 RESID 79 (E): N 118.771 118.771 118.773 -0.002 RESID 79 (E): HA 3.014 3.014 3.578 -0.564 RESID 79 (E): C 179.863 179.863 179.064 0.799 RESID 79 (E): CA 59.110 59.110 60.175 -1.065 RESID 79 (E): CB 30.220 30.220 29.232 0.988 RESID 79 (E): H 8.813 8.813 8.446 0.367 RESID 80 (N): N 115.964 115.964 117.639 -1.675 RESID 80 (N): HA 4.339 4.339 4.423 -0.084 RESID 80 (N): C 176.749 176.749 177.607 -0.858 RESID 80 (N): CA 56.035 56.035 55.719 0.316 RESID 80 (N): CB 38.489 38.489 38.262 0.227 RESID 80 (N): H 8.491 8.491 7.724 0.767 RESID 81 (M): N 119.670 119.670 122.309 -2.639 RESID 81 (M): HA 4.149 4.149 4.222 -0.073 RESID 81 (M): C 177.933 177.933 177.654 0.279 RESID 81 (M): CA 60.276 60.276 58.039 2.236 RESID 81 (M): CB 32.518 32.518 32.044 0.474 RESID 81 (M): H 7.667 7.667 7.752 -0.085 RESID 82 (V): N 117.634 117.634 118.427 -0.793 RESID 82 (V): HA 3.303 3.303 3.456 -0.153 RESID 82 (V): C 179.005 179.005 177.418 1.587 RESID 82 (V): CA 67.037 67.037 66.066 0.971 RESID 82 (V): CB 31.765 31.765 31.389 0.376 RESID 82 (V): H 8.338 8.338 7.447 0.891 RESID 83 (T): N 110.519 110.519 115.100 -4.581 RESID 83 (T): HA 3.983 3.983 3.985 -0.002 RESID 83 (T): C 177.591 177.591 176.171 1.420 RESID 83 (T): CA 65.431 65.431 66.285 -0.854 RESID 83 (T): CB 69.156 69.156 68.741 0.415 RESID 83 (T): H 7.659 7.659 7.728 -0.069 RESID 84 (K): N 123.927 123.927 121.495 2.432 RESID 84 (K): HA 4.069 4.069 4.167 -0.098 RESID 84 (K): C 178.582 178.582 177.948 0.634 RESID 84 (K): CA 59.877 59.877 58.300 1.577 RESID 84 (K): CB 32.323 32.323 32.508 -0.185 RESID 84 (K): H 8.665 8.665 7.651 1.014 RESID 85 (D): N 116.280 116.280 117.494 -1.214 RESID 85 (D): HA 4.750 4.750 4.658 0.092 RESID 85 (D): C 175.086 175.086 175.237 -0.151 RESID 85 (D): CA 54.693 54.693 55.167 -0.474 RESID 85 (D): CB 39.685 39.685 40.822 -1.137 RESID 85 (D): H 8.179 8.179 8.251 -0.072 RESID 86 (Q): N 116.258 116.258 112.811 3.447 RESID 86 (Q): HA 3.908 3.908 3.852 0.056 RESID 86 (Q): C 175.659 175.659 175.304 0.355 RESID 86 (Q): CA 56.171 56.171 56.282 -0.111 RESID 86 (Q): CB 26.290 26.290 26.022 0.268 RESID 86 (Q): H 7.431 7.431 7.675 -0.244 RESID 87 (L): N 117.031 117.031 118.391 -1.360 RESID 87 (L): HA 4.090 4.090 4.171 -0.081 RESID 87 (L): C 178.225 178.225 176.584 1.641 RESID 87 (L): CA 55.932 55.932 56.109 -0.177 RESID 87 (L): CB 41.202 41.202 42.152 -0.950 RESID 87 (L): H 7.736 7.736 7.333 0.403 RESID 88 (K): N 122.367 122.367 120.128 2.239 RESID 88 (K): HA 4.636 4.636 4.878 -0.242 RESID 88 (K): C 177.538 177.538 176.435 1.103 RESID 88 (K): CA 54.930 54.930 54.489 0.441 RESID 88 (K): CB 33.316 33.316 35.388 -2.072 RESID 88 (K): H 8.496 8.496 8.369 0.127 RESID 89 (G): N 108.452 108.452 106.766 1.686 RESID 89 (G): C 173.781 173.781 174.003 -0.222 RESID 89 (G): CA 45.358 45.358 44.617 0.741 RESID 89 (G): H 8.497 8.497 8.611 -0.114 RESID 90 (I): N 123.295 123.295 122.699 0.596 RESID 90 (I): HA 4.371 4.371 4.025 0.346 RESID 90 (I): C 175.606 175.606 175.220 0.386 RESID 90 (I): CA 62.001 62.001 61.733 0.268 RESID 90 (I): CB 38.036 38.036 37.945 0.091 RESID 90 (I): H 8.728 8.728 8.394 0.334 RESID 91 (Q): N 128.632 128.632 127.189 1.443 RESID 91 (Q): HA 4.766 4.766 4.423 0.343 RESID 91 (Q): C 174.618 174.618 174.484 0.134 RESID 91 (Q): CA 54.850 54.850 53.742 1.108 RESID 91 (Q): CB 28.341 28.341 28.655 -0.314 RESID 91 (Q): H 8.762 8.762 8.621 0.141 RESID 92 (L): N 120.830 120.830 123.954 -3.124 RESID 92 (L): HA 5.580 5.580 4.855 0.725 RESID 92 (L): C 176.828 176.828 175.213 1.615 RESID 92 (L): CA 52.801 52.801 54.202 -1.401 RESID 92 (L): CB 44.210 44.210 44.798 -0.588 RESID 92 (L): H 9.011 9.011 9.249 -0.238 RESID 93 (H): N 121.481 121.481 123.575 -2.094 RESID 93 (H): HA 3.931 3.931 5.167 -1.236 RESID 93 (H): C 173.590 173.590 173.562 0.028 RESID 93 (H): CA 56.583 56.583 55.415 1.168 RESID 93 (H): CB 32.250 32.250 32.622 -0.372 RESID 93 (H): H 8.038 8.038 8.887 -0.849 RESID 94 (M): N 121.881 121.881 124.245 -2.364 RESID 94 (M): HA 3.866 3.866 3.515 0.351 RESID 94 (M): C 177.035 177.035 175.842 1.193 RESID 94 (M): CA 55.189 55.189 57.312 -2.123 RESID 94 (M): CB 33.993 33.993 33.297 0.696 RESID 94 (M): H 8.039 8.039 8.247 -0.208 RESID 95 (G): N 104.041 104.041 104.378 -0.337 RESID 95 (G): C 174.251 174.251 174.076 0.175 RESID 95 (G): CA 46.580 46.580 44.881 1.699 RESID 95 (G): H 5.666 5.666 7.545 -1.879 RESID 96 (T): N 114.114 114.114 117.262 -3.148 RESID 96 (T): HA 4.211 4.211 4.459 -0.248 RESID 96 (T): C 175.122 175.122 173.424 1.698 RESID 96 (T): CA 61.339 61.339 62.055 -0.716 RESID 96 (T): CB 68.615 68.615 69.723 -1.108 RESID 96 (T): H 8.517 8.517 8.251 0.266 RESID 97 (D): N 121.892 121.892 121.297 0.595 RESID 97 (D): HA 4.585 4.585 4.602 -0.017 RESID 97 (D): C 178.241 178.241 175.995 2.246 RESID 97 (D): CA 55.800 55.800 54.417 1.383 RESID 97 (D): CB 43.129 43.129 42.429 0.700 RESID 97 (D): H 7.563 7.563 7.830 -0.267 RESID 98 (R): N 127.508 127.508 125.529 1.979 RESID 98 (R): HA 4.392 4.392 4.569 -0.177 RESID 98 (R): C 176.724 176.724 176.749 -0.025 RESID 98 (R): CA 55.939 55.939 56.647 -0.708 RESID 98 (R): CB 30.291 30.291 31.108 -0.817 RESID 98 (R): H 9.225 9.225 8.785 0.440 RESID 99 (T): N 116.384 116.384 118.628 -2.244 RESID 99 (T): HA 3.987 3.987 4.127 -0.140 RESID 99 (T): C 176.969 176.969 175.778 1.191 RESID 99 (T): CA 67.714 67.714 67.195 0.519 RESID 99 (T): CB 68.777 68.777 68.813 -0.036 RESID 99 (T): H 8.382 8.382 8.310 0.072 RESID 100 (F): N 123.232 123.232 122.577 0.655 RESID 100 (F): HA 4.173 4.173 4.471 -0.298 RESID 100 (F): C 177.010 177.010 176.635 0.375 RESID 100 (F): CA 61.923 61.923 60.158 1.765 RESID 100 (F): CB 40.762 40.762 39.320 1.442 RESID 100 (F): H 7.998 7.998 9.326 -1.328 RESID 101 (M): N 115.968 115.968 120.475 -4.507 RESID 101 (M): HA 3.975 3.975 4.007 -0.032 RESID 101 (M): C 178.763 178.763 177.771 0.992 RESID 101 (M): CA 58.552 58.552 58.433 0.119 RESID 101 (M): CB 32.593 32.593 32.070 0.523 RESID 101 (M): H 7.828 7.828 7.750 0.078 RESID 102 (D): N 117.553 117.553 118.205 -0.652 RESID 102 (D): HA 4.522 4.522 4.439 0.083 RESID 102 (D): C 179.503 179.503 178.808 0.695 RESID 102 (D): CA 56.890 56.890 57.373 -0.483 RESID 102 (D): CB 39.926 39.926 40.658 -0.732 RESID 102 (D): H 8.828 8.828 8.495 0.333 RESID 103 (A): N 122.984 122.984 122.734 0.250 RESID 103 (A): HA 3.986 3.986 4.008 -0.022 RESID 103 (A): C 178.782 178.782 178.323 0.459 RESID 103 (A): CA 55.094 55.094 54.484 0.610 RESID 103 (A): CB 18.563 18.563 18.254 0.309 RESID 103 (A): H 7.567 7.567 7.526 0.041 RESID 104 (Y): N 112.159 112.159 114.527 -2.368 RESID 104 (Y): HA 4.224 4.224 4.584 -0.360 RESID 104 (Y): C 173.821 173.821 174.726 -0.905 RESID 104 (Y): CA 58.498 58.498 57.301 1.197 RESID 104 (Y): CB 38.393 38.393 38.876 -0.483 RESID 104 (Y): H 7.203 7.203 7.370 -0.167 RESID 105 (L): N 119.433 119.433 116.554 2.879 RESID 105 (L): HA 3.985 3.985 4.019 -0.034 RESID 105 (L): C 176.721 176.721 176.300 0.421 RESID 105 (L): CA 55.785 55.785 55.845 -0.060 RESID 105 (L): CB 38.443 38.443 38.999 -0.556 RESID 105 (L): H 7.582 7.582 7.735 -0.153 RESID 106 (I): N 119.575 119.575 113.148 6.427 RESID 106 (I): HA 4.002 4.002 4.128 -0.126 RESID 106 (I): C 175.459 175.459 174.716 0.743 RESID 106 (I): CA 62.043 62.043 62.021 0.022 RESID 106 (I): CB 36.335 36.335 39.250 -2.915 RESID 106 (I): H 8.774 8.774 7.253 1.521 RESID 107 (N): N 126.514 126.514 122.369 4.145 RESID 107 (N): HA 4.863 4.863 4.749 0.114 RESID 107 (N): C 174.584 174.584 175.883 -1.299 RESID 107 (N): CA 53.112 53.112 53.560 -0.448 RESID 107 (N): CB 38.977 38.977 39.657 -0.680 RESID 107 (N): H 8.364 8.364 8.580 -0.216 RESID 108 (G): N 108.469 108.469 111.794 -3.325 RESID 108 (G): C 171.245 171.245 174.730 -3.485 RESID 108 (G): CA 45.269 45.269 44.750 0.519 RESID 108 (G): H 7.678 7.678 8.329 -0.651 RESID 109 (I): N 112.817 112.817 121.004 -8.187 RESID 109 (I): HA 4.406 4.406 4.308 0.098 RESID 109 (I): C 173.498 173.498 174.850 -1.352 RESID 109 (I): CA 58.384 58.384 57.604 0.780 RESID 109 (I): CB 40.322 40.322 37.331 2.991 RESID 109 (I): H 7.868 7.868 7.574 0.294 RESID 110 (P): HA 4.742 4.742 4.416 0.326 RESID 110 (P): C 175.715 175.715 176.160 -0.445 RESID 110 (P): CA 62.277 62.277 62.589 -0.312 RESID 110 (P): CB 36.368 36.368 32.697 3.671 RESID 111 (R): N 122.358 122.358 119.181 3.177 RESID 111 (R): HA 4.469 4.469 4.120 0.349 RESID 111 (R): C 171.541 171.541 174.392 -2.851 RESID 111 (R): CA 54.356 54.356 53.930 0.426 RESID 111 (R): CB 33.430 33.430 33.731 -0.301 RESID 111 (R): H 7.732 7.732 8.460 -0.728 RESID 112 (F): N 125.103 125.103 120.769 4.334 RESID 112 (F): HA 5.773 5.773 5.210 0.563 RESID 112 (F): C 175.097 175.097 174.721 0.376 RESID 112 (F): CA 55.791 55.791 55.821 -0.029 RESID 112 (F): CB 40.928 40.928 39.176 1.752 RESID 112 (F): H 8.929 8.929 7.392 1.537 RESID 113 (I): N 123.778 123.778 122.884 0.894 RESID 113 (I): HA 4.543 4.543 5.042 -0.499 RESID 113 (I): C 173.197 173.197 174.077 -0.880 RESID 113 (I): CA 60.286 60.286 59.672 0.614 RESID 113 (I): CB 44.246 44.246 42.462 1.784 RESID 113 (I): H 8.873 8.873 8.994 -0.121 RESID 114 (L): N 127.146 127.146 126.502 0.644 RESID 114 (L): HA 6.014 6.014 5.346 0.668 RESID 114 (L): C 175.080 175.080 174.445 0.635 RESID 114 (L): CA 53.401 53.401 53.647 -0.246 RESID 114 (L): CB 47.370 47.370 46.398 0.972 RESID 114 (L): H 8.974 8.974 9.100 -0.126 RESID 115 (L): N 128.323 128.323 124.732 3.591 RESID 115 (L): HA 5.432 5.432 5.170 0.262 RESID 115 (L): C 176.660 176.660 175.454 1.206 RESID 115 (L): CA 53.077 53.077 53.650 -0.573 RESID 115 (L): CB 44.584 44.584 46.371 -1.787 RESID 115 (L): H 9.874 9.874 9.324 0.550 RESID 116 (D): N 119.834 119.834 121.231 -1.397 RESID 116 (D): HA 4.935 4.935 4.904 0.031 RESID 116 (D): C 176.898 176.898 177.283 -0.385 RESID 116 (D): CA 52.305 52.305 53.413 -1.108 RESID 116 (D): CB 41.028 41.028 42.751 -1.722 RESID 116 (D): H 9.357 9.357 8.726 0.631 RESID 117 (R): N 113.356 113.356 120.861 -7.505 RESID 117 (R): HA 3.717 3.717 4.010 -0.293 RESID 117 (R): C 177.105 177.105 178.074 -0.969 RESID 117 (R): CA 58.185 58.185 59.194 -1.009 RESID 117 (R): CB 30.437 30.437 29.934 0.503 RESID 117 (R): H 7.697 7.697 8.143 -0.446 RESID 118 (D): N 117.226 117.226 116.750 0.476 RESID 118 (D): HA 4.895 4.895 4.585 0.310 RESID 118 (D): C 176.657 176.657 176.436 0.221 RESID 118 (D): CA 53.517 53.517 53.794 -0.277 RESID 118 (D): CB 42.556 42.556 40.858 1.698 RESID 118 (D): H 8.456 8.456 8.247 0.209 RESID 119 (G): N 109.074 109.074 108.331 0.743 RESID 119 (G): C 173.355 173.355 174.269 -0.914 RESID 119 (G): CA 46.256 46.256 45.626 0.630 RESID 119 (G): H 8.183 8.183 8.136 0.047 RESID 120 (K): N 120.744 120.744 121.197 -0.453 RESID 120 (K): HA 4.533 4.533 4.502 0.031 RESID 120 (K): C 177.229 177.229 176.214 1.015 RESID 120 (K): CA 55.287 55.287 54.675 0.612 RESID 120 (K): CB 32.581 32.581 31.944 0.637 RESID 120 (K): H 8.449 8.449 7.523 0.926 RESID 121 (I): N 121.221 121.221 128.021 -6.800 RESID 121 (I): HA 3.886 3.886 3.845 0.041 RESID 121 (I): C 177.819 177.819 176.307 1.512 RESID 121 (I): CA 63.915 63.915 63.441 0.474 RESID 121 (I): CB 39.390 39.390 37.194 2.196 RESID 121 (I): H 8.715 8.715 8.768 -0.053 RESID 122 (I): N 127.165 127.165 128.799 -1.634 RESID 122 (I): HA 4.341 4.341 4.296 0.045 RESID 122 (I): C 176.978 176.978 176.775 0.203 RESID 122 (I): CA 63.719 63.719 61.968 1.751 RESID 122 (I): CB 38.652 38.652 38.449 0.203 RESID 122 (I): H 8.974 8.974 8.566 0.408 RESID 123 (S): N 111.227 111.227 115.198 -3.971 RESID 123 (S): HA 4.738 4.738 4.775 -0.037 RESID 123 (S): C 174.184 174.184 173.679 0.505 RESID 123 (S): CA 57.383 57.383 57.424 -0.041 RESID 123 (S): CB 65.326 65.326 64.987 0.339 RESID 123 (S): H 7.850 7.850 8.468 -0.618 RESID 124 (A): N 131.373 131.373 126.144 5.229 RESID 124 (A): HA 4.485 4.485 4.273 0.212 RESID 124 (A): C 175.147 175.147 176.338 -1.191 RESID 124 (A): CA 53.035 53.035 53.366 -0.331 RESID 124 (A): CB 18.662 18.662 19.293 -0.631 RESID 124 (A): H 9.384 9.384 8.635 0.749 RESID 125 (N): N 119.476 119.476 115.016 4.460 RESID 125 (N): HA 5.056 5.056 5.053 0.003 RESID 125 (N): C 173.593 173.593 174.420 -0.827 RESID 125 (N): CA 52.352 52.352 52.970 -0.618 RESID 125 (N): CB 38.304 38.304 40.033 -1.729 RESID 125 (N): H 8.191 8.191 7.564 0.627 RESID 126 (M): N 122.705 122.705 126.116 -3.411 RESID 126 (M): HA 4.585 4.585 4.716 -0.131 RESID 126 (M): C 175.215 175.215 175.677 -0.462 RESID 126 (M): CA 53.849 53.849 56.376 -2.527 RESID 126 (M): CB 31.312 31.312 34.083 -2.771 RESID 126 (M): H 8.376 8.376 9.197 -0.821 RESID 127 (T): N 111.016 111.016 109.245 1.771 RESID 127 (T): HA 4.291 4.291 4.019 0.272 RESID 127 (T): C 174.574 174.574 173.351 1.223 RESID 127 (T): CA 62.085 62.085 61.692 0.393 RESID 127 (T): CB 69.733 69.733 70.708 -0.975 RESID 127 (T): H 7.714 7.714 8.140 -0.426 RESID 128 (R): N 118.722 118.722 118.718 0.004 RESID 128 (R): HA 3.308 3.308 4.577 -1.269 RESID 128 (R): C 176.978 176.978 173.750 3.228 RESID 128 (R): CA 54.727 54.727 54.752 -0.024 RESID 128 (R): CB 29.598 29.598 31.059 -1.461 RESID 128 (R): H 8.658 8.658 7.359 1.298 RESID 129 (P): HA 3.933 3.933 4.421 -0.488 RESID 129 (P): C 175.794 175.794 177.294 -1.500 RESID 129 (P): CA 66.549 66.549 65.540 1.009 RESID 129 (P): CB 31.677 31.677 32.240 -0.563 RESID 130 (S): N 108.696 108.696 112.368 -3.672 RESID 130 (S): HA 3.988 3.988 4.294 -0.306 RESID 130 (S): C 174.445 174.445 174.741 -0.296 RESID 130 (S): CA 58.911 58.911 59.795 -0.884 RESID 130 (S): CB 62.680 62.680 63.452 -0.772 RESID 130 (S): H 8.375 8.375 8.445 -0.070 RESID 131 (D): N 126.377 126.377 123.667 2.710 RESID 131 (D): HA 4.872 4.872 4.904 -0.032 RESID 131 (D): C 176.879 176.879 175.065 1.814 RESID 131 (D): CA 51.195 51.195 51.784 -0.589 RESID 131 (D): CB 42.816 42.816 42.111 0.705 RESID 131 (D): H 7.514 7.514 7.815 -0.301 RESID 132 (P): HA 4.392 4.392 4.137 0.255 RESID 132 (P): C 178.097 178.097 177.968 0.129 RESID 132 (P): CA 65.079 65.079 64.640 0.439 RESID 132 (P): CB 32.409 32.409 31.977 0.432 RESID 133 (K): N 116.306 116.306 117.105 -0.799 RESID 133 (K): HA 3.958 3.958 3.928 0.030 RESID 133 (K): C 179.532 179.532 178.955 0.577 RESID 133 (K): CA 58.521 58.521 59.425 -0.904 RESID 133 (K): CB 32.191 32.191 31.424 0.768 RESID 133 (K): H 8.842 8.842 7.862 0.980 RESID 134 (T): N 120.833 120.833 115.865 4.968 RESID 134 (T): HA 3.147 3.147 3.708 -0.561 RESID 134 (T): C 173.356 173.356 175.394 -2.038 RESID 134 (T): CA 66.383 66.383 66.314 0.069 RESID 134 (T): CB 66.847 66.847 68.617 -1.770 RESID 134 (T): H 8.292 8.292 7.684 0.608 RESID 135 (A): N 121.720 121.720 123.465 -1.745 RESID 135 (A): HA 3.583 3.583 3.391 0.192 RESID 135 (A): C 178.902 178.902 179.582 -0.680 RESID 135 (A): CA 54.999 54.999 54.588 0.411 RESID 135 (A): CB 17.775 17.775 18.183 -0.408 RESID 135 (A): H 7.030 7.030 7.211 -0.181 RESID 136 (E): N 114.623 114.623 116.546 -1.923 RESID 136 (E): HA 3.922 3.922 4.167 -0.245 RESID 136 (E): C 179.199 179.199 178.986 0.213 RESID 136 (E): CA 59.837 59.837 57.729 2.108 RESID 136 (E): CB 29.786 29.786 28.590 1.196 RESID 136 (E): H 7.216 7.216 7.945 -0.729 RESID 137 (K): N 120.789 120.789 120.303 0.486 RESID 137 (K): HA 4.204 4.204 4.048 0.156 RESID 137 (K): C 178.834 178.834 178.632 0.202 RESID 137 (K): CA 57.343 57.343 58.727 -1.384 RESID 137 (K): CB 30.463 30.463 31.758 -1.295 RESID 137 (K): H 7.681 7.681 7.661 0.020 RESID 138 (F): N 118.373 118.373 116.953 1.420 RESID 138 (F): HA 4.033 4.033 3.985 0.048 RESID 138 (F): C 178.027 178.027 177.830 0.197 RESID 138 (F): CA 57.507 57.507 59.196 -1.689 RESID 138 (F): CB 35.889 35.889 37.145 -1.256 RESID 138 (F): H 8.059 8.059 7.163 0.896 RESID 139 (N): N 117.611 117.611 117.524 0.087 RESID 139 (N): HA 4.404 4.404 4.396 0.008 RESID 139 (N): C 178.190 178.190 177.613 0.577 RESID 139 (N): CA 56.224 56.224 56.041 0.183 RESID 139 (N): CB 36.734 36.734 37.749 -1.015 RESID 139 (N): H 8.683 8.683 7.705 0.978 RESID 140 (E): N 121.432 121.432 121.778 -0.346 RESID 140 (E): HA 4.005 4.005 4.131 -0.126 RESID 140 (E): C 179.751 179.751 179.484 0.267 RESID 140 (E): CA 59.310 59.310 59.438 -0.128 RESID 140 (E): CB 30.055 30.055 29.602 0.453 RESID 140 (E): H 7.868 7.868 7.733 0.135 RESID 141 (L): N 119.968 119.968 118.847 1.121 RESID 141 (L): HA 4.016 4.016 4.101 -0.086 RESID 141 (L): C 179.293 179.293 178.674 0.619 RESID 141 (L): CA 57.436 57.436 58.031 -0.595 RESID 141 (L): CB 41.183 41.183 41.351 -0.168 RESID 141 (L): H 8.303 8.303 7.751 0.552 RESID 142 (L): N 115.040 115.040 116.657 -1.617 RESID 142 (L): HA 4.384 4.384 4.249 0.135 RESID 142 (L): C 178.002 178.002 178.064 -0.062 RESID 142 (L): CA 55.279 55.279 55.727 -0.448 RESID 142 (L): CB 42.646 42.646 42.528 0.118 RESID 142 (L): H 8.230 8.230 7.552 0.678 RESID 143 (G): N 108.977 108.977 105.503 3.474 RESID 143 (G): C 175.216 175.216 174.492 0.724 RESID 143 (G): CA 46.741 46.741 45.168 1.573 RESID 143 (G): H 7.762 7.762 8.394 -0.632 RESID 144 (L): N 119.660 119.660 120.005 -0.345 RESID 144 (L): HA 4.488 4.488 4.220 0.268 RESID 144 (L): C 177.375 177.375 178.103 -0.728 RESID 144 (L): CA 54.525 54.525 57.128 -2.603 RESID 144 (L): CB 42.773 42.773 42.107 0.666 RESID 144 (L): H 8.241 8.241 7.798 0.443 RESID 145 (E): N 119.959 119.959 118.697 1.262 RESID 145 (E): HA 4.241 4.241 4.217 0.024 RESID 145 (E): C 177.075 177.075 177.931 -0.856 RESID 145 (E): CA 56.799 56.799 57.971 -1.172 RESID 145 (E): CB 30.168 30.168 29.056 1.111 RESID 145 (E): H 8.410 8.410 8.559 -0.149 RESID 146 (G): N 109.412 109.412 105.732 3.680 RESID 146 (G): C 174.276 174.276 174.154 0.122 RESID 146 (G): CA 45.445 45.445 46.450 -1.005 RESID 146 (G): H 8.422 8.422 8.165 0.257 RESID 151 (H): HA 4.656 4.656 4.728 -0.072 RESID 151 (H): C 173.990 173.990 173.342 0.648 RESID 151 (H): CA 56.044 56.044 56.404 -0.360 RESID 151 (H): CB 30.076 30.076 31.096 -1.020 N HA C CA CB H RESID 3 (L): ----- -0.036 1.734 0.454 1.433 ----- RESID 4 (R): 1.356 -0.143 1.422 0.750 -0.171 0.746 RESID 5 (S): -5.064 -0.080 0.235 -0.794 0.483 -0.556 RESID 6 (G): -1.297 ----- 0.618 0.635 ----- -0.257 RESID 7 (N): 3.782 0.575 -0.717 -1.913 1.482 0.225 RESID 8 (P): ----- 0.120 0.111 -0.276 0.089 ----- RESID 9 (S): 3.714 0.011 -0.552 -0.855 1.394 0.187 RESID 10 (A): 1.273 -0.205 -0.327 -1.095 0.762 -1.141 RESID 11 (A): -2.728 -0.062 1.119 1.144 1.669 -0.026 RESID 12 (S): -0.416 0.351 0.391 -0.967 1.079 -0.024 RESID 13 (F): -1.162 0.186 0.687 1.127 0.024 -0.187 RESID 14 (S): 2.015 0.056 -0.096 0.500 -0.535 -0.516 RESID 15 (Y): 0.633 0.235 -0.704 -0.365 0.744 -0.565 RESID 16 (P): ----- -0.279 -0.567 -0.191 0.630 ----- RESID 17 (D): -5.630 0.901 2.802 -2.304 -0.149 -0.258 RESID 18 (I): -3.663 0.579 -0.601 -0.790 0.913 0.302 RESID 19 (N): 3.142 0.384 0.371 -0.279 0.992 -0.512 RESID 20 (G): 1.310 ----- 0.944 0.410 ----- 0.284 RESID 21 (K): 4.492 -0.244 0.641 1.517 -2.702 0.932 RESID 22 (T): -1.449 -0.265 0.897 1.766 0.224 0.031 RESID 23 (V): 2.046 -0.259 -0.325 2.220 -0.365 0.577 RESID 24 (S): 0.511 0.303 1.255 -1.144 -0.746 0.305 RESID 25 (L): 2.869 -0.077 2.205 2.632 -1.068 -0.854 RESID 26 (A): 0.006 0.162 0.467 -0.270 0.505 0.064 RESID 27 (D): -2.726 0.122 -0.474 -0.213 -0.058 -0.505 RESID 28 (L): 2.611 1.383 -1.147 -0.712 -0.183 0.523 RESID 29 (K): -0.227 -0.219 0.003 0.851 0.567 -0.222 RESID 30 (G): 4.414 ----- 0.505 -1.443 ----- 0.870 RESID 31 (K): -0.947 -0.914 -2.287 0.608 1.346 0.289 RESID 32 (Y): -6.822 -0.278 -0.186 -0.384 -0.279 -1.769 RESID 33 (I): -0.600 0.389 0.125 0.402 0.376 -0.377 RESID 34 (Y): 1.667 0.336 0.855 0.215 -0.873 -0.260 RESID 35 (I): -0.241 -0.058 0.244 1.300 1.761 1.034 RESID 36 (D): -2.005 -0.979 -0.386 -0.555 -4.223 0.361 RESID 37 (V): 6.809 0.121 0.168 1.240 -1.401 0.577 RESID 38 (W): -1.719 -0.188 -1.520 1.437 1.456 -0.088 RESID 39 (A): -8.863 0.352 3.544 1.128 1.507 -1.016 RESID 40 (T): 0.761 -0.559 0.110 1.658 0.925 1.422 RESID 41 (W): -6.754 -0.224 0.510 -1.712 1.139 -0.918 RESID 42 (C): 3.751 -0.105 -0.239 1.941 1.173 -0.317 RESID 43 (G): 7.982 ----- ----- 1.877 ----- 1.128 RESID 44 (P): ----- 0.194 1.324 0.440 1.186 ----- RESID 45 (C): -1.002 -0.070 2.109 2.554 1.050 -0.634 RESID 46 (R): 1.876 -0.128 2.676 1.855 -0.166 0.353 RESID 47 (G): -1.418 ----- 0.476 0.728 ----- 0.583 RESID 48 (E): -2.886 0.031 -1.489 0.013 1.184 -0.668 RESID 49 (L): -3.577 -0.059 0.170 -0.749 -1.001 -0.269 RESID 50 (P): ----- 0.080 1.689 0.833 -0.144 ----- RESID 51 (A): 1.020 -0.002 0.693 -0.090 0.285 -0.557 RESID 52 (L): 2.424 0.061 0.072 0.727 0.647 0.940 RESID 53 (K): 0.141 0.064 0.714 0.327 0.302 0.862 RESID 54 (E): -1.564 0.118 0.406 0.703 0.605 -0.266 RESID 55 (L): 0.633 0.353 -0.230 0.296 1.569 -0.099 RESID 56 (E): -1.019 -0.611 0.314 -0.577 -2.549 0.426 RESID 57 (E): 0.457 -0.070 0.960 0.558 0.436 -0.358 RESID 58 (K): 1.937 0.047 2.247 1.102 0.472 0.614 RESID 59 (Y): -1.827 -0.428 0.020 2.580 -1.518 0.695 RESID 60 (A): 2.838 0.122 1.495 0.624 1.081 -0.404 RESID 61 (G): 0.002 ----- -0.125 1.066 ----- 0.871 RESID 62 (K): -3.016 0.315 3.837 -1.435 0.092 0.112 RESID 63 (D): 3.067 -0.299 -0.686 1.853 -2.372 0.145 RESID 64 (I): 1.636 0.248 1.258 -0.140 1.309 0.969 RESID 65 (H): -0.818 0.227 0.061 0.549 3.763 0.260 RESID 66 (F): -2.690 0.576 0.857 -0.465 1.269 0.234 RESID 67 (V): 0.674 -0.580 -1.022 0.447 1.003 -0.461 RESID 68 (S): 1.805 0.053 -0.178 -0.049 -0.373 0.615 RESID 69 (L): 2.948 -1.117 -2.146 -0.738 0.066 0.123 RESID 70 (S): -1.903 -0.057 1.794 -1.184 -0.421 -1.003 RESID 71 (C): -3.411 0.445 -0.160 -3.021 1.546 -0.467 RESID 72 (D): -0.803 -0.448 -0.062 2.175 -0.374 1.112 RESID 73 (K): ----- -0.162 0.371 1.139 0.708 ----- RESID 74 (N): -2.506 0.003 -0.107 -0.737 -0.073 0.777 RESID 75 (K): 3.423 -0.309 0.242 -0.263 1.000 0.919 RESID 76 (K): -1.224 -0.140 0.117 -0.757 -0.055 -0.324 RESID 77 (A): 0.448 -0.057 1.551 0.294 -0.186 -0.841 RESID 78 (W): -0.787 -0.087 -1.513 2.282 -2.460 -1.311 RESID 79 (E): -0.002 -0.564 0.799 -1.065 0.988 0.367 RESID 80 (N): -1.675 -0.084 -0.858 0.316 0.227 0.767 RESID 81 (M): -2.639 -0.073 0.279 2.236 0.474 -0.085 RESID 82 (V): -0.793 -0.153 1.587 0.971 0.376 0.891 RESID 83 (T): -4.581 -0.002 1.420 -0.854 0.415 -0.069 RESID 84 (K): 2.432 -0.098 0.634 1.577 -0.185 1.014 RESID 85 (D): -1.214 0.092 -0.151 -0.474 -1.137 -0.072 RESID 86 (Q): 3.447 0.056 0.355 -0.111 0.268 -0.244 RESID 87 (L): -1.360 -0.081 1.641 -0.177 -0.950 0.403 RESID 88 (K): 2.239 -0.242 1.103 0.441 -2.072 0.127 RESID 89 (G): 1.686 ----- -0.222 0.741 ----- -0.114 RESID 90 (I): 0.596 0.346 0.386 0.268 0.091 0.334 RESID 91 (Q): 1.443 0.343 0.134 1.108 -0.314 0.141 RESID 92 (L): -3.124 0.725 1.615 -1.401 -0.588 -0.238 RESID 93 (H): -2.094 -1.236 0.028 1.168 -0.372 -0.849 RESID 94 (M): -2.364 0.351 1.193 -2.123 0.696 -0.208 RESID 95 (G): -0.337 ----- 0.175 1.699 ----- -1.879 RESID 96 (T): -3.148 -0.248 1.698 -0.716 -1.108 0.266 RESID 97 (D): 0.595 -0.017 2.246 1.383 0.700 -0.267 RESID 98 (R): 1.979 -0.177 -0.025 -0.708 -0.817 0.440 RESID 99 (T): -2.244 -0.140 1.191 0.519 -0.036 0.072 RESID 100 (F): 0.655 -0.298 0.375 1.765 1.442 -1.328 RESID 101 (M): -4.507 -0.032 0.992 0.119 0.523 0.078 RESID 102 (D): -0.652 0.083 0.695 -0.483 -0.732 0.333 RESID 103 (A): 0.250 -0.022 0.459 0.610 0.309 0.041 RESID 104 (Y): -2.368 -0.360 -0.905 1.197 -0.483 -0.167 RESID 105 (L): 2.879 -0.034 0.421 -0.060 -0.556 -0.153 RESID 106 (I): 6.427 -0.126 0.743 0.022 -2.915 1.521 RESID 107 (N): 4.145 0.114 -1.299 -0.448 -0.680 -0.216 RESID 108 (G): -3.325 ----- -3.485 0.519 ----- -0.651 RESID 109 (I): -8.187 0.098 -1.352 0.780 2.991 0.294 RESID 110 (P): ----- 0.326 -0.445 -0.312 3.671 ----- RESID 111 (R): 3.177 0.349 -2.851 0.426 -0.301 -0.728 RESID 112 (F): 4.334 0.563 0.376 -0.029 1.752 1.537 RESID 113 (I): 0.894 -0.499 -0.880 0.614 1.784 -0.121 RESID 114 (L): 0.644 0.668 0.635 -0.246 0.972 -0.126 RESID 115 (L): 3.591 0.262 1.206 -0.573 -1.787 0.550 RESID 116 (D): -1.397 0.031 -0.385 -1.108 -1.722 0.631 RESID 117 (R): -7.505 -0.293 -0.969 -1.009 0.503 -0.446 RESID 118 (D): 0.476 0.310 0.221 -0.277 1.698 0.209 RESID 119 (G): 0.743 ----- -0.914 0.630 ----- 0.047 RESID 120 (K): -0.453 0.031 1.015 0.612 0.637 0.926 RESID 121 (I): -6.800 0.041 1.512 0.474 2.196 -0.053 RESID 122 (I): -1.634 0.045 0.203 1.751 0.203 0.408 RESID 123 (S): -3.971 -0.037 0.505 -0.041 0.339 -0.618 RESID 124 (A): 5.229 0.212 -1.191 -0.331 -0.631 0.749 RESID 125 (N): 4.460 0.003 -0.827 -0.618 -1.729 0.627 RESID 126 (M): -3.411 -0.131 -0.462 -2.527 -2.771 -0.821 RESID 127 (T): 1.771 0.272 1.223 0.393 -0.975 -0.426 RESID 128 (R): 0.004 -1.269 3.228 -0.024 -1.461 1.298 RESID 129 (P): ----- -0.488 -1.500 1.009 -0.563 ----- RESID 130 (S): -3.672 -0.306 -0.296 -0.884 -0.772 -0.070 RESID 131 (D): 2.710 -0.032 1.814 -0.589 0.705 -0.301 RESID 132 (P): ----- 0.255 0.129 0.439 0.432 ----- RESID 133 (K): -0.799 0.030 0.577 -0.904 0.768 0.980 RESID 134 (T): 4.968 -0.561 -2.038 0.069 -1.770 0.608 RESID 135 (A): -1.745 0.192 -0.680 0.411 -0.408 -0.181 RESID 136 (E): -1.923 -0.245 0.213 2.108 1.196 -0.729 RESID 137 (K): 0.486 0.156 0.202 -1.384 -1.295 0.020 RESID 138 (F): 1.420 0.048 0.197 -1.689 -1.256 0.896 RESID 139 (N): 0.087 0.008 0.577 0.183 -1.015 0.978 RESID 140 (E): -0.346 -0.126 0.267 -0.128 0.453 0.135 RESID 141 (L): 1.121 -0.086 0.619 -0.595 -0.168 0.552 RESID 142 (L): -1.617 0.135 -0.062 -0.448 0.118 0.678 RESID 143 (G): 3.474 ----- 0.724 1.573 ----- -0.632 RESID 144 (L): -0.345 0.268 -0.728 -2.603 0.666 0.443 RESID 145 (E): 1.262 0.024 -0.856 -1.172 1.111 -0.149 RESID 146 (G): 3.680 ----- 0.122 -1.005 ----- 0.257 RESID 151 (H): ----- -0.072 0.648 -0.360 -1.020 ----- DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 135 Average Difference: 0.068 +/- 3.022 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 158 Average Difference: -0.030 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 144 Average Difference: -0.296 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 146 Average Difference: -0.157 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 134 Average Difference: -0.096 +/- 1.249 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 135 Average Difference: -0.075 +/- 0.648 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.785 -0.664 RESID 2 (S): CA 57.293 57.293 57.815 -0.522 RESID 2 (S): CB 63.545 63.545 63.221 0.324 RESID 3 (L): HA 4.432 4.432 4.276 0.156 RESID 3 (L): C 177.383 177.383 176.841 0.542 RESID 3 (L): CA 55.575 55.575 55.447 0.128 RESID 3 (L): CB 42.584 42.584 41.459 1.125 RESID 4 (R): N 122.080 122.080 122.569 -0.489 RESID 4 (R): HA 4.384 4.384 4.467 -0.083 RESID 4 (R): C 176.410 176.410 175.337 1.073 RESID 4 (R): CA 56.269 56.269 55.435 0.834 RESID 4 (R): CB 30.842 30.842 31.026 -0.184 RESID 4 (R): H 8.410 8.410 8.334 0.076 RESID 5 (S): N 117.023 117.023 114.927 2.096 RESID 5 (S): HA 4.423 4.423 4.658 -0.235 RESID 5 (S): C 175.039 175.039 174.124 0.915 RESID 5 (S): CA 58.605 58.605 57.804 0.801 RESID 5 (S): CB 64.044 64.044 64.978 -0.934 RESID 5 (S): H 8.292 8.292 7.617 0.675 RESID 6 (G): N 110.718 110.718 115.165 -4.447 RESID 6 (G): C 173.654 173.654 173.386 0.268 RESID 6 (G): CA 45.273 45.273 44.844 0.429 RESID 6 (G): H 8.446 8.446 8.540 -0.094 RESID 7 (N): N 119.287 119.287 121.882 -2.595 RESID 7 (N): HA 5.024 5.024 5.056 -0.032 RESID 7 (N): C 173.672 173.672 172.904 0.768 RESID 7 (N): CA 51.357 51.357 50.973 0.384 RESID 7 (N): CB 38.927 38.927 38.998 -0.071 RESID 7 (N): H 8.273 8.273 8.716 -0.443 RESID 8 (P): HA 4.447 4.447 4.585 -0.138 RESID 8 (P): C 176.899 176.899 176.417 0.482 RESID 8 (P): CA 63.429 63.429 63.074 0.355 RESID 8 (P): CB 32.216 32.216 32.176 0.040 RESID 9 (S): N 115.642 115.642 116.734 -1.092 RESID 9 (S): HA 4.415 4.415 4.834 -0.419 RESID 9 (S): C 174.714 174.714 175.201 -0.487 RESID 9 (S): CA 58.488 58.488 57.365 1.123 RESID 9 (S): CB 64.048 64.048 64.690 -0.642 RESID 9 (S): H 8.336 8.336 8.519 -0.183 RESID 10 (A): N 126.808 126.808 124.359 2.449 RESID 10 (A): HA 4.262 4.262 4.945 -0.683 RESID 10 (A): C 177.233 177.233 176.276 0.957 RESID 10 (A): CA 53.230 53.230 53.306 -0.076 RESID 10 (A): CB 19.187 19.187 17.159 2.028 RESID 10 (A): H 8.137 8.137 8.712 -0.575 RESID 11 (A): N 120.449 120.449 122.947 -2.498 RESID 11 (A): HA 4.261 4.261 4.735 -0.474 RESID 11 (A): C 177.469 177.469 176.127 1.342 RESID 11 (A): CA 52.475 52.475 52.553 -0.079 RESID 11 (A): CB 19.485 19.485 21.334 -1.849 RESID 11 (A): H 7.851 7.851 8.250 -0.399 RESID 12 (S): N 114.186 114.186 113.227 0.959 RESID 12 (S): HA 4.312 4.312 4.614 -0.302 RESID 12 (S): C 173.593 173.593 174.209 -0.616 RESID 12 (S): CA 58.099 58.099 57.422 0.677 RESID 12 (S): CB 63.320 63.320 63.972 -0.652 RESID 12 (S): H 7.990 7.990 7.712 0.278 RESID 13 (F): N 118.092 118.092 120.299 -2.207 RESID 13 (F): HA 4.780 4.780 4.374 0.406 RESID 13 (F): C 174.220 174.220 173.624 0.596 RESID 13 (F): CA 56.717 56.717 57.787 -1.070 RESID 13 (F): CB 41.151 41.151 39.308 1.843 RESID 13 (F): H 7.147 7.147 7.426 -0.279 RESID 14 (S): N 116.456 116.456 116.606 -0.150 RESID 14 (S): HA 5.162 5.162 5.135 0.027 RESID 14 (S): C 172.626 172.626 172.935 -0.309 RESID 14 (S): CA 57.390 57.390 57.399 -0.009 RESID 14 (S): CB 64.518 64.518 65.191 -0.673 RESID 14 (S): H 7.616 7.616 8.022 -0.406 RESID 15 (Y): N 122.384 122.384 122.830 -0.446 RESID 15 (Y): HA 5.206 5.206 4.966 0.240 RESID 15 (Y): C 172.543 172.543 173.224 -0.681 RESID 15 (Y): CA 55.946 55.946 56.190 -0.244 RESID 15 (Y): CB 43.227 43.227 42.294 0.933 RESID 15 (Y): H 8.558 8.558 9.258 -0.700 RESID 16 (P): HA 5.109 5.109 4.890 0.219 RESID 16 (P): C 176.475 176.475 176.361 0.114 RESID 16 (P): CA 61.981 61.981 62.193 -0.212 RESID 16 (P): CB 32.662 32.662 32.040 0.622 RESID 17 (D): N 119.834 119.834 124.707 -4.873 RESID 17 (D): HA 5.739 5.739 4.958 0.781 RESID 17 (D): C 180.740 180.740 178.766 1.974 RESID 17 (D): CA 51.717 51.717 53.481 -1.764 RESID 17 (D): CB 42.561 42.561 43.482 -0.921 RESID 17 (D): H 8.643 8.643 8.802 -0.159 RESID 18 (I): N 118.340 118.340 116.959 1.381 RESID 18 (I): HA 4.451 4.451 3.697 0.754 RESID 18 (I): C 175.742 175.742 177.106 -1.364 RESID 18 (I): CA 61.894 61.894 64.276 -2.382 RESID 18 (I): CB 39.240 39.240 37.356 1.884 RESID 18 (I): H 8.450 8.450 8.675 -0.225 RESID 19 (N): N 119.377 119.377 118.249 1.128 RESID 19 (N): HA 5.015 5.015 4.608 0.407 RESID 19 (N): C 175.892 175.892 176.040 -0.148 RESID 19 (N): CA 53.307 53.307 54.223 -0.916 RESID 19 (N): CB 39.825 39.825 39.489 0.336 RESID 19 (N): H 8.376 8.376 8.986 -0.610 RESID 20 (G): N 109.535 109.535 108.535 1.000 RESID 20 (G): C 174.285 174.285 173.319 0.966 RESID 20 (G): CA 45.793 45.793 45.030 0.763 RESID 20 (G): H 8.539 8.539 8.582 -0.043 RESID 21 (K): N 124.675 124.675 121.545 3.130 RESID 21 (K): HA 4.443 4.443 4.463 -0.020 RESID 21 (K): C 176.537 176.537 176.064 0.473 RESID 21 (K): CA 55.444 55.444 55.020 0.424 RESID 21 (K): CB 32.754 32.754 32.974 -0.220 RESID 21 (K): H 8.608 8.608 7.463 1.145 RESID 22 (T): N 120.666 120.666 123.485 -2.819 RESID 22 (T): HA 4.087 4.087 4.209 -0.122 RESID 22 (T): C 174.431 174.431 174.094 0.337 RESID 22 (T): CA 64.292 64.292 63.628 0.664 RESID 22 (T): CB 69.069 69.069 68.856 0.213 RESID 22 (T): H 8.595 8.595 8.653 -0.058 RESID 23 (V): N 131.207 131.207 129.452 1.755 RESID 23 (V): HA 4.192 4.192 4.460 -0.268 RESID 23 (V): C 174.244 174.244 174.284 -0.040 RESID 23 (V): CA 62.456 62.456 60.908 1.548 RESID 23 (V): CB 33.791 33.791 35.139 -1.348 RESID 23 (V): H 8.937 8.937 8.804 0.133 RESID 24 (S): N 120.787 120.787 119.567 1.220 RESID 24 (S): HA 5.407 5.407 5.312 0.095 RESID 24 (S): C 176.169 176.169 174.129 2.040 RESID 24 (S): CA 55.135 55.135 56.001 -0.866 RESID 24 (S): CB 65.646 65.646 66.045 -0.399 RESID 24 (S): H 8.554 8.554 9.368 -0.814 RESID 25 (L): N 124.332 124.332 120.100 4.232 RESID 25 (L): HA 3.687 3.687 4.250 -0.563 RESID 25 (L): C 179.364 179.364 176.197 3.167 RESID 25 (L): CA 58.217 58.217 53.749 4.468 RESID 25 (L): CB 40.538 40.538 41.517 -0.979 RESID 25 (L): H 7.811 7.811 7.957 -0.146 RESID 26 (A): N 119.799 119.799 120.901 -1.102 RESID 26 (A): HA 3.993 3.993 4.110 -0.117 RESID 26 (A): C 179.719 179.719 177.843 1.876 RESID 26 (A): CA 54.663 54.663 53.719 0.944 RESID 26 (A): CB 18.323 18.323 19.683 -1.360 RESID 26 (A): H 8.099 8.099 7.301 0.798 RESID 27 (D): N 116.553 116.553 116.730 -0.177 RESID 27 (D): HA 4.473 4.473 4.440 0.033 RESID 27 (D): C 176.915 176.915 177.636 -0.721 RESID 27 (D): CA 56.251 56.251 55.761 0.490 RESID 27 (D): CB 40.788 40.788 40.776 0.012 RESID 27 (D): H 7.572 7.572 7.674 -0.102 RESID 28 (L): N 118.950 118.950 118.267 0.683 RESID 28 (L): HA 4.233 4.233 3.925 0.308 RESID 28 (L): C 175.542 175.542 176.260 -0.718 RESID 28 (L): CA 53.706 53.706 54.406 -0.699 RESID 28 (L): CB 41.049 41.049 41.769 -0.720 RESID 28 (L): H 7.363 7.363 7.450 -0.087 RESID 29 (K): N 118.429 118.429 118.994 -0.565 RESID 29 (K): HA 4.352 4.352 3.997 0.355 RESID 29 (K): C 178.063 178.063 177.176 0.887 RESID 29 (K): CA 57.777 57.777 57.194 0.583 RESID 29 (K): CB 33.440 33.440 32.499 0.941 RESID 29 (K): H 6.780 6.780 7.215 -0.435 RESID 30 (G): N 112.426 112.426 113.772 -1.346 RESID 30 (G): C 173.801 173.801 173.181 0.620 RESID 30 (G): CA 44.611 44.611 44.904 -0.293 RESID 30 (G): H 9.398 9.398 8.966 0.432 RESID 31 (K): N 119.295 119.295 119.083 0.212 RESID 31 (K): HA 4.152 4.152 4.611 -0.459 RESID 31 (K): C 173.862 173.862 176.417 -2.555 RESID 31 (K): CA 55.188 55.188 54.915 0.273 RESID 31 (K): CB 36.968 36.968 35.037 1.931 RESID 31 (K): H 7.496 7.496 7.460 0.036 RESID 32 (Y): N 116.984 116.984 123.553 -6.569 RESID 32 (Y): HA 4.157 4.157 4.531 -0.374 RESID 32 (Y): C 175.226 175.226 175.730 -0.504 RESID 32 (Y): CA 60.590 60.590 60.353 0.237 RESID 32 (Y): CB 39.121 39.121 38.961 0.160 RESID 32 (Y): H 7.521 7.521 8.921 -1.400 RESID 33 (I): N 118.052 118.052 121.407 -3.355 RESID 33 (I): HA 4.907 4.907 4.436 0.471 RESID 33 (I): C 174.308 174.308 174.332 -0.024 RESID 33 (I): CA 60.702 60.702 59.172 1.530 RESID 33 (I): CB 41.616 41.616 39.428 2.188 RESID 33 (I): H 8.467 8.467 9.180 -0.713 RESID 34 (Y): N 130.242 130.242 129.824 0.418 RESID 34 (Y): HA 5.526 5.526 5.278 0.248 RESID 34 (Y): C 174.245 174.245 173.441 0.804 RESID 34 (Y): CA 56.158 56.158 55.603 0.555 RESID 34 (Y): CB 40.133 40.133 40.573 -0.440 RESID 34 (Y): H 8.905 8.905 9.295 -0.390 RESID 35 (I): N 128.697 128.697 129.786 -1.089 RESID 35 (I): HA 5.342 5.342 5.271 0.071 RESID 35 (I): C 174.520 174.520 174.200 0.320 RESID 35 (I): CA 59.749 59.749 59.889 -0.140 RESID 35 (I): CB 40.899 40.899 39.956 0.943 RESID 35 (I): H 9.445 9.445 7.822 1.623 RESID 36 (D): N 123.675 123.675 125.733 -2.058 RESID 36 (D): HA 4.848 4.848 5.644 -0.796 RESID 36 (D): C 174.385 174.385 174.893 -0.508 RESID 36 (D): CA 51.294 51.294 51.325 -0.031 RESID 36 (D): CB 41.778 41.778 45.859 -4.081 RESID 36 (D): H 8.875 8.875 8.866 0.009 RESID 37 (V): N 127.159 127.159 121.705 5.454 RESID 37 (V): HA 4.959 4.959 4.850 0.109 RESID 37 (V): C 175.046 175.046 175.565 -0.519 RESID 37 (V): CA 62.245 62.245 60.882 1.363 RESID 37 (V): CB 31.807 31.807 32.546 -0.739 RESID 37 (V): H 8.603 8.603 7.855 0.748 RESID 38 (W): N 124.161 124.161 127.717 -3.556 RESID 38 (W): HA 5.237 5.237 5.158 0.079 RESID 38 (W): C 171.995 171.995 173.673 -1.678 RESID 38 (W): CA 55.207 55.207 52.970 2.237 RESID 38 (W): CB 33.187 33.187 30.112 3.075 RESID 38 (W): H 8.562 8.562 8.630 -0.068 RESID 39 (A): N 116.252 116.252 125.485 -9.233 RESID 39 (A): HA 3.678 3.678 4.075 -0.397 RESID 39 (A): C 178.664 178.664 176.046 2.618 RESID 39 (A): CA 51.466 51.466 50.469 0.997 RESID 39 (A): CB 22.341 22.341 21.693 0.648 RESID 39 (A): H 6.757 6.757 7.788 -1.031 RESID 40 (T): N 114.321 114.321 116.199 -1.878 RESID 40 (T): HA 3.907 3.907 4.581 -0.674 RESID 40 (T): C 175.885 175.885 175.135 0.750 RESID 40 (T): CA 65.447 65.447 62.627 2.820 RESID 40 (T): CB 70.106 70.106 69.496 0.610 RESID 40 (T): H 9.639 9.639 8.703 0.936 RESID 41 (W): N 114.483 114.483 119.736 -5.253 RESID 41 (W): HA 4.563 4.563 4.659 -0.096 RESID 41 (W): C 176.189 176.189 175.425 0.764 RESID 41 (W): CA 54.698 54.698 55.260 -0.562 RESID 41 (W): CB 29.977 29.977 28.482 1.495 RESID 41 (W): H 6.401 6.401 7.256 -0.855 RESID 42 (C): N 123.536 123.536 121.686 1.850 RESID 42 (C): HA 4.568 4.568 4.302 0.266 RESID 42 (C): C 175.726 175.726 175.781 -0.055 RESID 42 (C): CA 58.700 58.700 58.102 0.598 RESID 42 (C): CB 27.121 27.121 28.002 -0.881 RESID 42 (C): H 6.883 6.883 7.144 -0.261 RESID 43 (G): N 120.977 120.977 114.696 6.281 RESID 43 (G): CA 49.204 49.204 47.461 1.743 RESID 43 (G): H 9.653 9.653 8.818 0.835 RESID 44 (P): HA 4.487 4.487 4.330 0.157 RESID 44 (P): C 179.956 179.956 178.521 1.435 RESID 44 (P): CA 65.642 65.642 64.828 0.814 RESID 44 (P): CB 32.578 32.578 31.217 1.361 RESID 45 (C): N 113.925 113.925 117.662 -3.737 RESID 45 (C): HA 4.313 4.313 4.169 0.144 RESID 45 (C): C 178.325 178.325 176.190 2.135 RESID 45 (C): CA 63.392 63.392 61.593 1.799 RESID 45 (C): CB 28.505 28.505 27.516 0.989 RESID 45 (C): H 7.676 7.676 7.740 -0.064 RESID 46 (R): N 120.336 120.336 118.654 1.682 RESID 46 (R): HA 4.069 4.069 4.230 -0.161 RESID 46 (R): C 180.446 180.446 178.255 2.191 RESID 46 (R): CA 59.785 59.785 57.277 2.508 RESID 46 (R): CB 29.868 29.868 29.399 0.469 RESID 46 (R): H 8.109 8.109 7.723 0.386 RESID 47 (G): N 105.408 105.408 107.044 -1.636 RESID 47 (G): C 175.258 175.258 174.862 0.396 RESID 47 (G): CA 46.594 46.594 46.011 0.583 RESID 47 (G): H 8.466 8.466 8.144 0.322 RESID 48 (E): N 116.343 116.343 120.086 -3.743 RESID 48 (E): HA 4.525 4.525 4.380 0.145 RESID 48 (E): C 176.535 176.535 178.032 -1.497 RESID 48 (E): CA 55.792 55.792 56.569 -0.777 RESID 48 (E): CB 30.982 30.982 29.622 1.360 RESID 48 (E): H 7.050 7.050 7.664 -0.614 RESID 49 (L): N 118.652 118.652 122.534 -3.882 RESID 49 (L): HA 4.152 4.152 4.182 -0.030 RESID 49 (L): C 176.832 176.832 176.437 0.395 RESID 49 (L): CA 59.345 59.345 60.245 -0.900 RESID 49 (L): CB 38.496 38.496 39.436 -0.940 RESID 49 (L): H 7.385 7.385 7.579 -0.194 RESID 50 (P): HA 4.253 4.253 4.113 0.140 RESID 50 (P): C 179.744 179.744 177.985 1.759 RESID 50 (P): CA 66.559 66.559 66.128 0.431 RESID 50 (P): CB 30.762 30.762 30.901 -0.139 RESID 51 (A): N 120.418 120.418 118.756 1.662 RESID 51 (A): HA 4.145 4.145 4.192 -0.047 RESID 51 (A): C 180.329 180.329 179.842 0.487 RESID 51 (A): CA 54.434 54.434 54.639 -0.205 RESID 51 (A): CB 18.370 18.370 18.282 0.088 RESID 51 (A): H 7.731 7.731 8.027 -0.296 RESID 52 (L): N 121.506 121.506 119.125 2.381 RESID 52 (L): HA 3.988 3.988 3.970 0.018 RESID 52 (L): C 177.944 177.944 178.394 -0.450 RESID 52 (L): CA 58.327 58.327 57.471 0.856 RESID 52 (L): CB 42.382 42.382 42.060 0.321 RESID 52 (L): H 8.355 8.355 7.825 0.530 RESID 53 (K): N 119.732 119.732 119.680 0.052 RESID 53 (K): HA 3.903 3.903 3.784 0.119 RESID 53 (K): C 179.030 179.030 178.854 0.176 RESID 53 (K): CA 59.846 59.846 60.070 -0.224 RESID 53 (K): CB 32.211 32.211 32.023 0.188 RESID 53 (K): H 8.148 8.148 7.934 0.214 RESID 54 (E): N 117.779 117.779 118.935 -1.156 RESID 54 (E): HA 4.059 4.059 3.973 0.086 RESID 54 (E): C 179.646 179.646 178.960 0.686 RESID 54 (E): CA 59.625 59.625 58.947 0.678 RESID 54 (E): CB 29.567 29.567 29.125 0.442 RESID 54 (E): H 7.585 7.585 8.151 -0.566 RESID 55 (L): N 120.581 120.581 120.651 -0.070 RESID 55 (L): HA 4.193 4.193 4.049 0.144 RESID 55 (L): C 178.557 178.557 178.392 0.165 RESID 55 (L): CA 58.235 58.235 58.007 0.228 RESID 55 (L): CB 43.011 43.011 41.953 1.058 RESID 55 (L): H 8.096 8.096 7.846 0.250 RESID 56 (E): N 118.023 118.023 118.447 -0.424 RESID 56 (E): HA 3.177 3.177 3.842 -0.665 RESID 56 (E): C 179.650 179.650 178.784 0.866 RESID 56 (E): CA 58.871 58.871 59.255 -0.384 RESID 56 (E): CB 26.985 26.985 29.215 -2.231 RESID 56 (E): H 8.181 8.181 7.463 0.718 RESID 57 (E): N 117.828 117.828 118.321 -0.493 RESID 57 (E): HA 4.104 4.104 3.969 0.135 RESID 57 (E): C 179.700 179.700 179.350 0.350 RESID 57 (E): CA 59.027 59.027 58.935 0.092 RESID 57 (E): CB 29.665 29.665 29.078 0.587 RESID 57 (E): H 7.762 7.762 7.755 0.007 RESID 58 (K): N 120.896 120.896 120.344 0.552 RESID 58 (K): HA 3.979 3.979 3.911 0.068 RESID 58 (K): C 178.715 178.715 177.907 0.808 RESID 58 (K): CA 59.078 59.078 58.788 0.290 RESID 58 (K): CB 32.980 32.980 32.306 0.674 RESID 58 (K): H 8.410 8.410 7.637 0.773 RESID 59 (Y): N 113.713 113.713 114.832 -1.119 RESID 59 (Y): HA 4.312 4.312 4.607 -0.295 RESID 59 (Y): C 175.025 175.025 174.238 0.787 RESID 59 (Y): CA 58.973 58.973 56.192 2.781 RESID 59 (Y): CB 37.434 37.434 38.197 -0.763 RESID 59 (Y): H 8.102 8.102 7.498 0.604 RESID 60 (A): N 126.637 126.637 122.905 3.732 RESID 60 (A): HA 4.418 4.418 4.336 0.082 RESID 60 (A): C 179.208 179.208 178.206 1.002 RESID 60 (A): CA 54.534 54.534 53.479 1.055 RESID 60 (A): CB 18.589 18.589 19.185 -0.596 RESID 60 (A): H 7.201 7.201 7.431 -0.230 RESID 61 (G): N 111.816 111.816 110.030 1.786 RESID 61 (G): C 174.698 174.698 173.997 0.701 RESID 61 (G): CA 45.904 45.904 45.856 0.048 RESID 61 (G): H 9.184 9.184 8.787 0.398 RESID 62 (K): N 118.497 118.497 119.351 -0.854 RESID 62 (K): HA 4.879 4.879 4.608 0.271 RESID 62 (K): C 179.019 179.019 175.049 3.970 RESID 62 (K): CA 53.988 53.988 54.441 -0.453 RESID 62 (K): CB 33.840 33.840 34.599 -0.759 RESID 62 (K): H 8.019 8.019 7.755 0.264 RESID 63 (D): N 122.982 122.982 121.147 1.835 RESID 63 (D): HA 4.527 4.527 4.847 -0.320 RESID 63 (D): C 174.065 174.065 174.575 -0.510 RESID 63 (D): CA 55.055 55.055 53.374 1.681 RESID 63 (D): CB 38.582 38.582 40.318 -1.736 RESID 63 (D): H 8.709 8.709 8.633 0.076 RESID 64 (I): N 122.219 122.219 118.883 3.336 RESID 64 (I): HA 4.607 4.607 4.265 0.342 RESID 64 (I): C 174.627 174.627 174.078 0.549 RESID 64 (I): CA 59.712 59.712 60.334 -0.622 RESID 64 (I): CB 42.133 42.133 42.138 -0.005 RESID 64 (I): H 8.678 8.678 7.411 1.267 RESID 65 (H): N 125.584 125.584 124.811 0.773 RESID 65 (H): HA 5.043 5.043 4.939 0.104 RESID 65 (H): C 174.153 174.153 173.752 0.401 RESID 65 (H): CA 54.959 54.959 54.372 0.587 RESID 65 (H): CB 34.156 34.156 31.366 2.790 RESID 65 (H): H 9.204 9.204 8.717 0.487 RESID 66 (F): N 123.244 123.244 125.888 -2.644 RESID 66 (F): HA 5.210 5.210 4.915 0.295 RESID 66 (F): C 175.463 175.463 174.809 0.654 RESID 66 (F): CA 58.088 58.088 58.417 -0.329 RESID 66 (F): CB 39.637 39.637 38.695 0.942 RESID 66 (F): H 9.262 9.262 9.201 0.061 RESID 67 (V): N 126.201 126.201 125.506 0.695 RESID 67 (V): HA 4.834 4.834 5.399 -0.565 RESID 67 (V): C 174.364 174.364 175.538 -1.174 RESID 67 (V): CA 60.724 60.724 60.336 0.388 RESID 67 (V): CB 34.893 34.893 33.593 1.300 RESID 67 (V): H 8.843 8.843 9.303 -0.460 RESID 68 (S): N 124.528 124.528 123.418 1.110 RESID 68 (S): HA 5.585 5.585 5.504 0.081 RESID 68 (S): C 172.858 172.858 172.817 0.041 RESID 68 (S): CA 57.282 57.282 57.057 0.225 RESID 68 (S): CB 65.032 65.032 65.048 -0.016 RESID 68 (S): H 9.243 9.243 8.820 0.423 RESID 69 (L): N 126.695 126.695 125.088 1.607 RESID 69 (L): HA 4.517 4.517 5.610 -1.093 RESID 69 (L): C 174.652 174.652 176.509 -1.857 RESID 69 (L): CA 52.827 52.827 53.210 -0.383 RESID 69 (L): CB 43.895 43.895 45.081 -1.186 RESID 69 (L): H 9.360 9.360 9.172 0.188 RESID 70 (S): N 116.379 116.379 116.988 -0.609 RESID 70 (S): HA 4.905 4.905 5.158 -0.253 RESID 70 (S): C 176.307 176.307 175.018 1.289 RESID 70 (S): CA 55.213 55.213 56.340 -1.127 RESID 70 (S): CB 63.519 63.519 64.332 -0.813 RESID 70 (S): H 7.981 7.981 8.475 -0.494 RESID 71 (C): N 124.670 124.670 127.937 -3.267 RESID 71 (C): HA 4.958 4.958 4.528 0.430 RESID 71 (C): C 173.996 173.996 174.139 -0.143 RESID 71 (C): CA 55.483 55.483 58.424 -2.941 RESID 71 (C): CB 28.112 28.112 27.555 0.557 RESID 71 (C): H 8.609 8.609 9.155 -0.546 RESID 72 (D): N 122.398 122.398 121.444 0.954 RESID 72 (D): HA 4.292 4.292 4.549 -0.257 RESID 72 (D): C 176.653 176.653 176.323 0.330 RESID 72 (D): CA 56.782 56.782 55.578 1.204 RESID 72 (D): CB 41.526 41.526 41.440 0.086 RESID 72 (D): H 8.557 8.557 7.770 0.787 RESID 73 (K): HA 4.065 4.065 4.297 -0.232 RESID 73 (K): C 176.545 176.545 176.270 0.275 RESID 73 (K): CA 58.458 58.458 57.742 0.716 RESID 73 (K): CB 32.641 32.641 32.524 0.117 RESID 74 (N): N 117.616 117.616 118.683 -1.067 RESID 74 (N): HA 4.905 4.905 4.766 0.139 RESID 74 (N): C 174.894 174.894 175.395 -0.501 RESID 74 (N): CA 51.521 51.521 52.175 -0.654 RESID 74 (N): CB 38.109 38.109 36.943 1.166 RESID 74 (N): H 8.625 8.625 7.996 0.629 RESID 75 (K): N 126.797 126.797 122.687 4.110 RESID 75 (K): HA 3.423 3.423 3.765 -0.342 RESID 75 (K): C 178.058 178.058 177.926 0.132 RESID 75 (K): CA 60.173 60.173 60.637 -0.464 RESID 75 (K): CB 33.291 33.291 32.327 0.964 RESID 75 (K): H 8.588 8.588 8.033 0.555 RESID 76 (K): N 117.875 117.875 119.304 -1.429 RESID 76 (K): HA 4.200 4.200 4.309 -0.109 RESID 76 (K): C 178.791 178.791 178.657 0.134 RESID 76 (K): CA 58.608 58.608 59.264 -0.656 RESID 76 (K): CB 31.490 31.490 31.211 0.279 RESID 76 (K): H 8.041 8.041 8.692 -0.651 RESID 77 (A): N 121.567 121.567 121.767 -0.200 RESID 77 (A): HA 4.123 4.123 4.184 -0.061 RESID 77 (A): C 181.191 181.191 179.602 1.589 RESID 77 (A): CA 54.957 54.957 54.550 0.408 RESID 77 (A): CB 17.759 17.759 18.078 -0.319 RESID 77 (A): H 7.366 7.366 7.985 -0.619 RESID 78 (W): N 119.497 119.497 120.971 -1.474 RESID 78 (W): HA 4.077 4.077 4.204 -0.127 RESID 78 (W): C 175.942 175.942 177.157 -1.215 RESID 78 (W): CA 61.761 61.761 59.397 2.364 RESID 78 (W): CB 27.272 27.272 30.231 -2.959 RESID 78 (W): H 7.187 7.187 8.438 -1.251 RESID 79 (E): N 118.771 118.771 118.882 -0.111 RESID 79 (E): HA 3.014 3.014 3.426 -0.412 RESID 79 (E): C 179.863 179.863 178.249 1.614 RESID 79 (E): CA 59.110 59.110 59.586 -0.476 RESID 79 (E): CB 30.220 30.220 28.892 1.328 RESID 79 (E): H 8.813 8.813 8.946 -0.133 RESID 80 (N): N 115.964 115.964 117.724 -1.760 RESID 80 (N): HA 4.339 4.339 4.517 -0.178 RESID 80 (N): C 176.749 176.749 177.325 -0.576 RESID 80 (N): CA 56.035 56.035 55.247 0.788 RESID 80 (N): CB 38.489 38.489 38.324 0.165 RESID 80 (N): H 8.491 8.491 7.918 0.573 RESID 81 (M): N 119.670 119.670 120.859 -1.189 RESID 81 (M): HA 4.149 4.149 4.188 -0.039 RESID 81 (M): C 177.933 177.933 177.597 0.336 RESID 81 (M): CA 60.276 60.276 57.609 2.667 RESID 81 (M): CB 32.518 32.518 31.954 0.564 RESID 81 (M): H 7.667 7.667 7.635 0.032 RESID 82 (V): N 117.634 117.634 118.509 -0.875 RESID 82 (V): HA 3.303 3.303 3.556 -0.253 RESID 82 (V): C 179.005 179.005 177.336 1.669 RESID 82 (V): CA 67.037 67.037 66.261 0.776 RESID 82 (V): CB 31.765 31.765 31.045 0.720 RESID 82 (V): H 8.338 8.338 8.041 0.297 RESID 83 (T): N 110.519 110.519 116.456 -5.937 RESID 83 (T): HA 3.983 3.983 4.019 -0.036 RESID 83 (T): C 177.591 177.591 176.372 1.219 RESID 83 (T): CA 65.431 65.431 66.204 -0.773 RESID 83 (T): CB 69.156 69.156 68.427 0.729 RESID 83 (T): H 7.659 7.659 7.540 0.119 RESID 84 (K): N 123.927 123.927 119.579 4.348 RESID 84 (K): HA 4.069 4.069 4.203 -0.134 RESID 84 (K): C 178.582 178.582 178.212 0.370 RESID 84 (K): CA 59.877 59.877 58.180 1.697 RESID 84 (K): CB 32.323 32.323 32.409 -0.086 RESID 84 (K): H 8.665 8.665 7.765 0.900 RESID 85 (D): N 116.280 116.280 117.955 -1.675 RESID 85 (D): HA 4.750 4.750 4.478 0.272 RESID 85 (D): C 175.086 175.086 175.788 -0.702 RESID 85 (D): CA 54.693 54.693 55.800 -1.107 RESID 85 (D): CB 39.685 39.685 41.693 -2.008 RESID 85 (D): H 8.179 8.179 8.416 -0.237 RESID 86 (Q): N 116.258 116.258 116.151 0.107 RESID 86 (Q): HA 3.908 3.908 3.887 0.021 RESID 86 (Q): C 175.659 175.659 174.834 0.825 RESID 86 (Q): CA 56.171 56.171 56.487 -0.316 RESID 86 (Q): CB 26.290 26.290 25.750 0.540 RESID 86 (Q): H 7.431 7.431 7.966 -0.535 RESID 87 (L): N 117.031 117.031 120.765 -3.734 RESID 87 (L): HA 4.090 4.090 4.342 -0.252 RESID 87 (L): C 178.225 178.225 176.496 1.729 RESID 87 (L): CA 55.932 55.932 54.674 1.258 RESID 87 (L): CB 41.202 41.202 43.020 -1.818 RESID 87 (L): H 7.736 7.736 7.712 0.024 RESID 88 (K): N 122.367 122.367 118.130 4.237 RESID 88 (K): HA 4.636 4.636 4.642 -0.006 RESID 88 (K): C 177.538 177.538 175.440 2.098 RESID 88 (K): CA 54.930 54.930 54.719 0.211 RESID 88 (K): CB 33.316 33.316 34.446 -1.130 RESID 88 (K): H 8.496 8.496 8.066 0.430 RESID 89 (G): N 108.452 108.452 105.956 2.496 RESID 89 (G): C 173.781 173.781 173.453 0.328 RESID 89 (G): CA 45.358 45.358 44.836 0.522 RESID 89 (G): H 8.497 8.497 7.993 0.504 RESID 90 (I): N 123.295 123.295 123.248 0.047 RESID 90 (I): HA 4.371 4.371 4.167 0.204 RESID 90 (I): C 175.606 175.606 174.974 0.632 RESID 90 (I): CA 62.001 62.001 61.430 0.571 RESID 90 (I): CB 38.036 38.036 37.925 0.111 RESID 90 (I): H 8.728 8.728 8.137 0.591 RESID 91 (Q): N 128.632 128.632 126.623 2.009 RESID 91 (Q): HA 4.766 4.766 4.729 0.037 RESID 91 (Q): C 174.618 174.618 174.966 -0.348 RESID 91 (Q): CA 54.850 54.850 54.419 0.431 RESID 91 (Q): CB 28.341 28.341 29.447 -1.105 RESID 91 (Q): H 8.762 8.762 8.560 0.202 RESID 92 (L): N 120.830 120.830 124.162 -3.332 RESID 92 (L): HA 5.580 5.580 5.010 0.570 RESID 92 (L): C 176.828 176.828 175.481 1.347 RESID 92 (L): CA 52.801 52.801 53.678 -0.878 RESID 92 (L): CB 44.210 44.210 45.277 -1.067 RESID 92 (L): H 9.011 9.011 9.273 -0.262 RESID 93 (H): N 121.481 121.481 119.635 1.846 RESID 93 (H): HA 3.931 3.931 5.135 -1.204 RESID 93 (H): C 173.590 173.590 173.589 0.001 RESID 93 (H): CA 56.583 56.583 55.560 1.023 RESID 93 (H): CB 32.250 32.250 33.514 -1.264 RESID 93 (H): H 8.038 8.038 8.724 -0.686 RESID 94 (M): N 121.881 121.881 124.453 -2.572 RESID 94 (M): HA 3.866 3.866 4.127 -0.261 RESID 94 (M): C 177.035 177.035 176.149 0.886 RESID 94 (M): CA 55.189 55.189 57.316 -2.127 RESID 94 (M): CB 33.993 33.993 33.888 0.105 RESID 94 (M): H 8.039 8.039 8.719 -0.680 RESID 95 (G): N 104.041 104.041 105.335 -1.294 RESID 95 (G): C 174.251 174.251 173.809 0.442 RESID 95 (G): CA 46.580 46.580 45.782 0.798 RESID 95 (G): H 5.666 5.666 7.880 -2.214 RESID 96 (T): N 114.114 114.114 114.147 -0.033 RESID 96 (T): HA 4.211 4.211 4.352 -0.141 RESID 96 (T): C 175.122 175.122 173.495 1.627 RESID 96 (T): CA 61.339 61.339 61.364 -0.024 RESID 96 (T): CB 68.615 68.615 69.528 -0.913 RESID 96 (T): H 8.517 8.517 7.886 0.631 RESID 97 (D): N 121.892 121.892 120.749 1.143 RESID 97 (D): HA 4.585 4.585 4.655 -0.070 RESID 97 (D): C 178.241 178.241 175.503 2.738 RESID 97 (D): CA 55.800 55.800 54.031 1.769 RESID 97 (D): CB 43.129 43.129 43.210 -0.081 RESID 97 (D): H 7.563 7.563 7.768 -0.205 RESID 98 (R): N 127.508 127.508 121.368 6.140 RESID 98 (R): HA 4.392 4.392 4.561 -0.169 RESID 98 (R): C 176.724 176.724 176.278 0.446 RESID 98 (R): CA 55.939 55.939 56.535 -0.596 RESID 98 (R): CB 30.291 30.291 29.894 0.397 RESID 98 (R): H 9.225 9.225 8.432 0.793 RESID 99 (T): N 116.384 116.384 117.786 -1.402 RESID 99 (T): HA 3.987 3.987 4.157 -0.170 RESID 99 (T): C 176.969 176.969 175.617 1.352 RESID 99 (T): CA 67.714 67.714 66.581 1.133 RESID 99 (T): CB 68.777 68.777 68.601 0.176 RESID 99 (T): H 8.382 8.382 8.460 -0.078 RESID 100 (F): N 123.232 123.232 122.598 0.634 RESID 100 (F): HA 4.173 4.173 4.248 -0.075 RESID 100 (F): C 177.010 177.010 176.147 0.863 RESID 100 (F): CA 61.923 61.923 61.311 0.612 RESID 100 (F): CB 40.762 40.762 39.507 1.255 RESID 100 (F): H 7.998 7.998 8.635 -0.637 RESID 101 (M): N 115.968 115.968 114.947 1.021 RESID 101 (M): HA 3.975 3.975 4.366 -0.391 RESID 101 (M): C 178.763 178.763 177.455 1.308 RESID 101 (M): CA 58.552 58.552 56.914 1.638 RESID 101 (M): CB 32.593 32.593 31.885 0.708 RESID 101 (M): H 7.828 7.828 8.125 -0.297 RESID 102 (D): N 117.553 117.553 120.689 -3.136 RESID 102 (D): HA 4.522 4.522 4.399 0.123 RESID 102 (D): C 179.503 179.503 178.552 0.951 RESID 102 (D): CA 56.890 56.890 57.142 -0.252 RESID 102 (D): CB 39.926 39.926 40.973 -1.047 RESID 102 (D): H 8.828 8.828 8.047 0.781 RESID 103 (A): N 122.984 122.984 121.886 1.098 RESID 103 (A): HA 3.986 3.986 4.019 -0.033 RESID 103 (A): C 178.782 178.782 178.147 0.635 RESID 103 (A): CA 55.094 55.094 54.171 0.923 RESID 103 (A): CB 18.563 18.563 17.913 0.650 RESID 103 (A): H 7.567 7.567 7.594 -0.027 RESID 104 (Y): N 112.159 112.159 114.312 -2.153 RESID 104 (Y): HA 4.224 4.224 4.506 -0.282 RESID 104 (Y): C 173.821 173.821 174.976 -1.155 RESID 104 (Y): CA 58.498 58.498 57.898 0.600 RESID 104 (Y): CB 38.393 38.393 38.699 -0.306 RESID 104 (Y): H 7.203 7.203 7.123 0.080 RESID 105 (L): N 119.433 119.433 117.026 2.407 RESID 105 (L): HA 3.985 3.985 3.993 -0.008 RESID 105 (L): C 176.721 176.721 177.028 -0.307 RESID 105 (L): CA 55.785 55.785 55.674 0.111 RESID 105 (L): CB 38.443 38.443 39.474 -1.031 RESID 105 (L): H 7.582 7.582 7.830 -0.248 RESID 106 (I): N 119.575 119.575 118.746 0.829 RESID 106 (I): HA 4.002 4.002 3.884 0.118 RESID 106 (I): C 175.459 175.459 177.219 -1.760 RESID 106 (I): CA 62.043 62.043 61.987 0.056 RESID 106 (I): CB 36.335 36.335 38.961 -2.626 RESID 106 (I): H 8.774 8.774 7.787 0.987 RESID 107 (N): N 126.514 126.514 117.218 9.296 RESID 107 (N): HA 4.863 4.863 4.340 0.523 RESID 107 (N): C 174.584 174.584 175.240 -0.656 RESID 107 (N): CA 53.112 53.112 55.152 -2.040 RESID 107 (N): CB 38.977 38.977 37.415 1.562 RESID 107 (N): H 8.364 8.364 8.513 -0.149 RESID 108 (G): N 108.469 108.469 109.152 -0.683 RESID 108 (G): C 171.245 171.245 173.822 -2.577 RESID 108 (G): CA 45.269 45.269 44.445 0.824 RESID 108 (G): H 7.678 7.678 8.217 -0.539 RESID 109 (I): N 112.817 112.817 121.251 -8.434 RESID 109 (I): HA 4.406 4.406 4.442 -0.036 RESID 109 (I): C 173.498 173.498 174.640 -1.142 RESID 109 (I): CA 58.384 58.384 57.970 0.414 RESID 109 (I): CB 40.322 40.322 37.723 2.599 RESID 109 (I): H 7.868 7.868 7.655 0.213 RESID 110 (P): HA 4.742 4.742 4.421 0.321 RESID 110 (P): C 175.715 175.715 175.279 0.436 RESID 110 (P): CA 62.277 62.277 62.104 0.173 RESID 110 (P): CB 36.368 36.368 32.323 4.045 RESID 111 (R): N 122.358 122.358 119.937 2.421 RESID 111 (R): HA 4.469 4.469 3.967 0.502 RESID 111 (R): C 171.541 171.541 174.018 -2.477 RESID 111 (R): CA 54.356 54.356 53.892 0.464 RESID 111 (R): CB 33.430 33.430 32.497 0.933 RESID 111 (R): H 7.732 7.732 8.123 -0.391 RESID 112 (F): N 125.103 125.103 122.559 2.544 RESID 112 (F): HA 5.773 5.773 5.036 0.737 RESID 112 (F): C 175.097 175.097 175.033 0.064 RESID 112 (F): CA 55.791 55.791 56.368 -0.577 RESID 112 (F): CB 40.928 40.928 41.141 -0.212 RESID 112 (F): H 8.929 8.929 8.063 0.866 RESID 113 (I): N 123.778 123.778 121.482 2.296 RESID 113 (I): HA 4.543 4.543 4.589 -0.046 RESID 113 (I): C 173.197 173.197 173.352 -0.155 RESID 113 (I): CA 60.286 60.286 59.544 0.742 RESID 113 (I): CB 44.246 44.246 42.815 1.431 RESID 113 (I): H 8.873 8.873 8.243 0.630 RESID 114 (L): N 127.146 127.146 126.255 0.891 RESID 114 (L): HA 6.014 6.014 5.467 0.547 RESID 114 (L): C 175.080 175.080 174.354 0.726 RESID 114 (L): CA 53.401 53.401 53.769 -0.368 RESID 114 (L): CB 47.370 47.370 46.560 0.810 RESID 114 (L): H 8.974 8.974 8.023 0.951 RESID 115 (L): N 128.323 128.323 125.045 3.278 RESID 115 (L): HA 5.432 5.432 5.182 0.250 RESID 115 (L): C 176.660 176.660 175.412 1.248 RESID 115 (L): CA 53.077 53.077 53.818 -0.741 RESID 115 (L): CB 44.584 44.584 45.927 -1.343 RESID 115 (L): H 9.874 9.874 9.364 0.510 RESID 116 (D): N 119.834 119.834 122.213 -2.379 RESID 116 (D): HA 4.935 4.935 4.999 -0.064 RESID 116 (D): C 176.898 176.898 177.728 -0.830 RESID 116 (D): CA 52.305 52.305 54.515 -2.210 RESID 116 (D): CB 41.028 41.028 43.550 -2.522 RESID 116 (D): H 9.357 9.357 8.932 0.425 RESID 117 (R): N 113.356 113.356 121.417 -8.061 RESID 117 (R): HA 3.717 3.717 4.146 -0.429 RESID 117 (R): C 177.105 177.105 178.178 -1.073 RESID 117 (R): CA 58.185 58.185 59.873 -1.688 RESID 117 (R): CB 30.437 30.437 29.979 0.458 RESID 117 (R): H 7.697 7.697 8.453 -0.756 RESID 118 (D): N 117.226 117.226 117.090 0.136 RESID 118 (D): HA 4.895 4.895 4.501 0.394 RESID 118 (D): C 176.657 176.657 176.813 -0.156 RESID 118 (D): CA 53.517 53.517 54.790 -1.273 RESID 118 (D): CB 42.556 42.556 41.118 1.438 RESID 118 (D): H 8.456 8.456 7.802 0.654 RESID 119 (G): N 109.074 109.074 107.160 1.914 RESID 119 (G): C 173.355 173.355 174.088 -0.733 RESID 119 (G): CA 46.256 46.256 45.344 0.912 RESID 119 (G): H 8.183 8.183 8.321 -0.138 RESID 120 (K): N 120.744 120.744 121.217 -0.473 RESID 120 (K): HA 4.533 4.533 4.687 -0.154 RESID 120 (K): C 177.229 177.229 176.029 1.200 RESID 120 (K): CA 55.287 55.287 54.113 1.174 RESID 120 (K): CB 32.581 32.581 32.675 -0.094 RESID 120 (K): H 8.449 8.449 7.506 0.943 RESID 121 (I): N 121.221 121.221 127.502 -6.281 RESID 121 (I): HA 3.886 3.886 3.852 0.034 RESID 121 (I): C 177.819 177.819 176.813 1.006 RESID 121 (I): CA 63.915 63.915 63.360 0.555 RESID 121 (I): CB 39.390 39.390 37.095 2.295 RESID 121 (I): H 8.715 8.715 8.985 -0.270 RESID 122 (I): N 127.165 127.165 129.600 -2.435 RESID 122 (I): HA 4.341 4.341 4.023 0.318 RESID 122 (I): C 176.978 176.978 176.690 0.288 RESID 122 (I): CA 63.719 63.719 63.296 0.423 RESID 122 (I): CB 38.652 38.652 38.713 -0.061 RESID 122 (I): H 8.974 8.974 8.822 0.152 RESID 123 (S): N 111.227 111.227 114.116 -2.889 RESID 123 (S): HA 4.738 4.738 4.732 0.006 RESID 123 (S): C 174.184 174.184 174.041 0.143 RESID 123 (S): CA 57.383 57.383 57.379 0.004 RESID 123 (S): CB 65.326 65.326 65.250 0.076 RESID 123 (S): H 7.850 7.850 7.904 -0.054 RESID 124 (A): N 131.373 131.373 126.543 4.830 RESID 124 (A): HA 4.485 4.485 4.194 0.291 RESID 124 (A): C 175.147 175.147 176.698 -1.551 RESID 124 (A): CA 53.035 53.035 54.750 -1.715 RESID 124 (A): CB 18.662 18.662 19.295 -0.633 RESID 124 (A): H 9.384 9.384 8.630 0.754 RESID 125 (N): N 119.476 119.476 113.582 5.894 RESID 125 (N): HA 5.056 5.056 5.107 -0.051 RESID 125 (N): C 173.593 173.593 174.266 -0.673 RESID 125 (N): CA 52.352 52.352 52.299 0.053 RESID 125 (N): CB 38.304 38.304 39.857 -1.553 RESID 125 (N): H 8.191 8.191 7.762 0.429 RESID 126 (M): N 122.705 122.705 125.624 -2.919 RESID 126 (M): HA 4.585 4.585 4.891 -0.306 RESID 126 (M): C 175.215 175.215 175.057 0.158 RESID 126 (M): CA 53.849 53.849 53.904 -0.056 RESID 126 (M): CB 31.312 31.312 34.424 -3.112 RESID 126 (M): H 8.376 8.376 9.128 -0.752 RESID 127 (T): N 111.016 111.016 113.109 -2.093 RESID 127 (T): HA 4.291 4.291 4.563 -0.272 RESID 127 (T): C 174.574 174.574 173.436 1.138 RESID 127 (T): CA 62.085 62.085 60.099 1.986 RESID 127 (T): CB 69.733 69.733 70.874 -1.141 RESID 127 (T): H 7.714 7.714 8.060 -0.346 RESID 128 (R): N 118.722 118.722 120.310 -1.588 RESID 128 (R): HA 3.308 3.308 3.190 0.118 RESID 128 (R): C 176.978 176.978 175.639 1.339 RESID 128 (R): CA 54.727 54.727 55.742 -1.015 RESID 128 (R): CB 29.598 29.598 27.944 1.654 RESID 128 (R): H 8.658 8.658 7.593 1.065 RESID 129 (P): HA 3.933 3.933 4.367 -0.434 RESID 129 (P): C 175.794 175.794 177.434 -1.640 RESID 129 (P): CA 66.549 66.549 65.276 1.273 RESID 129 (P): CB 31.677 31.677 31.498 0.179 RESID 130 (S): N 108.696 108.696 111.120 -2.424 RESID 130 (S): HA 3.988 3.988 4.386 -0.398 RESID 130 (S): C 174.445 174.445 174.170 0.275 RESID 130 (S): CA 58.911 58.911 59.246 -0.335 RESID 130 (S): CB 62.680 62.680 63.163 -0.483 RESID 130 (S): H 8.375 8.375 8.212 0.163 RESID 131 (D): N 126.377 126.377 123.019 3.358 RESID 131 (D): HA 4.872 4.872 4.953 -0.081 RESID 131 (D): C 176.879 176.879 174.965 1.914 RESID 131 (D): CA 51.195 51.195 51.470 -0.275 RESID 131 (D): CB 42.816 42.816 42.731 0.085 RESID 131 (D): H 7.514 7.514 7.585 -0.071 RESID 132 (P): HA 4.392 4.392 4.137 0.255 RESID 132 (P): C 178.097 178.097 178.346 -0.249 RESID 132 (P): CA 65.079 65.079 64.868 0.211 RESID 132 (P): CB 32.409 32.409 32.194 0.214 RESID 133 (K): N 116.306 116.306 117.324 -1.018 RESID 133 (K): HA 3.958 3.958 4.117 -0.159 RESID 133 (K): C 179.532 179.532 178.788 0.744 RESID 133 (K): CA 58.521 58.521 59.592 -1.071 RESID 133 (K): CB 32.191 32.191 32.139 0.052 RESID 133 (K): H 8.842 8.842 8.530 0.312 RESID 134 (T): N 120.833 120.833 115.778 5.055 RESID 134 (T): HA 3.147 3.147 3.598 -0.451 RESID 134 (T): C 173.356 173.356 175.187 -1.831 RESID 134 (T): CA 66.383 66.383 65.747 0.636 RESID 134 (T): CB 66.847 66.847 68.376 -1.529 RESID 134 (T): H 8.292 8.292 7.379 0.913 RESID 135 (A): N 121.720 121.720 124.455 -2.735 RESID 135 (A): HA 3.583 3.583 3.906 -0.323 RESID 135 (A): C 178.902 178.902 179.396 -0.494 RESID 135 (A): CA 54.999 54.999 55.057 -0.058 RESID 135 (A): CB 17.775 17.775 18.343 -0.568 RESID 135 (A): H 7.030 7.030 7.363 -0.333 RESID 136 (E): N 114.623 114.623 117.924 -3.301 RESID 136 (E): HA 3.922 3.922 3.994 -0.072 RESID 136 (E): C 179.199 179.199 178.801 0.398 RESID 136 (E): CA 59.837 59.837 58.877 0.960 RESID 136 (E): CB 29.786 29.786 29.095 0.691 RESID 136 (E): H 7.216 7.216 8.624 -1.408 RESID 137 (K): N 120.789 120.789 120.608 0.181 RESID 137 (K): HA 4.204 4.204 4.186 0.018 RESID 137 (K): C 178.834 178.834 178.662 0.172 RESID 137 (K): CA 57.343 57.343 58.854 -1.511 RESID 137 (K): CB 30.463 30.463 32.034 -1.571 RESID 137 (K): H 7.681 7.681 7.198 0.483 RESID 138 (F): N 118.373 118.373 118.738 -0.365 RESID 138 (F): HA 4.033 4.033 3.868 0.165 RESID 138 (F): C 178.027 178.027 177.785 0.242 RESID 138 (F): CA 57.507 57.507 60.229 -2.722 RESID 138 (F): CB 35.889 35.889 37.533 -1.644 RESID 138 (F): H 8.059 8.059 7.856 0.203 RESID 139 (N): N 117.611 117.611 117.328 0.283 RESID 139 (N): HA 4.404 4.404 4.513 -0.109 RESID 139 (N): C 178.190 178.190 177.829 0.361 RESID 139 (N): CA 56.224 56.224 56.160 0.064 RESID 139 (N): CB 36.734 36.734 37.860 -1.126 RESID 139 (N): H 8.683 8.683 8.021 0.662 RESID 140 (E): N 121.432 121.432 121.703 -0.271 RESID 140 (E): HA 4.005 4.005 3.988 0.017 RESID 140 (E): C 179.751 179.751 179.106 0.645 RESID 140 (E): CA 59.310 59.310 59.485 -0.175 RESID 140 (E): CB 30.055 30.055 29.723 0.332 RESID 140 (E): H 7.868 7.868 8.265 -0.397 RESID 141 (L): N 119.968 119.968 118.106 1.862 RESID 141 (L): HA 4.016 4.016 4.102 -0.086 RESID 141 (L): C 179.293 179.293 179.675 -0.382 RESID 141 (L): CA 57.436 57.436 57.238 0.198 RESID 141 (L): CB 41.183 41.183 41.721 -0.538 RESID 141 (L): H 8.303 8.303 8.565 -0.262 RESID 142 (L): N 115.040 115.040 119.341 -4.301 RESID 142 (L): HA 4.384 4.384 4.473 -0.089 RESID 142 (L): C 178.002 178.002 177.251 0.751 RESID 142 (L): CA 55.279 55.279 55.792 -0.513 RESID 142 (L): CB 42.646 42.646 42.574 0.072 RESID 142 (L): H 8.230 8.230 8.140 0.090 RESID 143 (G): N 108.977 108.977 106.146 2.831 RESID 143 (G): C 175.216 175.216 174.627 0.589 RESID 143 (G): CA 46.741 46.741 45.682 1.059 RESID 143 (G): H 7.762 7.762 7.737 0.025 RESID 144 (L): N 119.660 119.660 119.435 0.225 RESID 144 (L): HA 4.488 4.488 4.415 0.073 RESID 144 (L): C 177.375 177.375 176.983 0.392 RESID 144 (L): CA 54.525 54.525 56.516 -1.991 RESID 144 (L): CB 42.773 42.773 42.751 0.022 RESID 144 (L): H 8.241 8.241 8.261 -0.020 RESID 145 (E): N 119.959 119.959 119.966 -0.007 RESID 145 (E): HA 4.241 4.241 4.367 -0.127 RESID 145 (E): C 177.075 177.075 176.934 0.141 RESID 145 (E): CA 56.799 56.799 55.824 0.975 RESID 145 (E): CB 30.168 30.168 28.924 1.244 RESID 145 (E): H 8.410 8.410 7.712 0.698 RESID 146 (G): N 109.412 109.412 114.357 -4.945 RESID 146 (G): C 174.276 174.276 175.114 -0.838 RESID 146 (G): CA 45.445 45.445 44.822 0.623 RESID 146 (G): H 8.422 8.422 8.790 -0.368 RESID 151 (H): HA 4.656 4.656 4.448 0.208 RESID 151 (H): C 173.990 173.990 174.072 -0.082 RESID 151 (H): CA 56.044 56.044 56.046 -0.002 RESID 151 (H): CB 30.076 30.076 30.770 -0.694 N HA C CA CB H RESID 3 (L): ----- 0.156 0.542 0.128 1.125 ----- RESID 4 (R): -0.489 -0.083 1.073 0.834 -0.184 0.076 RESID 5 (S): 2.096 -0.235 0.915 0.801 -0.934 0.675 RESID 6 (G): -4.447 ----- 0.268 0.429 ----- -0.094 RESID 7 (N): -2.595 -0.032 0.768 0.384 -0.071 -0.443 RESID 8 (P): ----- -0.138 0.482 0.355 0.040 ----- RESID 9 (S): -1.092 -0.419 -0.487 1.123 -0.642 -0.183 RESID 10 (A): 2.449 -0.683 0.957 -0.076 2.028 -0.575 RESID 11 (A): -2.498 -0.474 1.342 -0.079 -1.849 -0.399 RESID 12 (S): 0.959 -0.302 -0.616 0.677 -0.652 0.278 RESID 13 (F): -2.207 0.406 0.596 -1.070 1.843 -0.279 RESID 14 (S): -0.150 0.027 -0.309 -0.009 -0.673 -0.406 RESID 15 (Y): -0.446 0.240 -0.681 -0.244 0.933 -0.700 RESID 16 (P): ----- 0.219 0.114 -0.212 0.622 ----- RESID 17 (D): -4.873 0.781 1.974 -1.764 -0.921 -0.159 RESID 18 (I): 1.381 0.754 -1.364 -2.382 1.884 -0.225 RESID 19 (N): 1.128 0.407 -0.148 -0.916 0.336 -0.610 RESID 20 (G): 1.000 ----- 0.966 0.763 ----- -0.043 RESID 21 (K): 3.130 -0.020 0.473 0.424 -0.220 1.145 RESID 22 (T): -2.819 -0.122 0.337 0.664 0.213 -0.058 RESID 23 (V): 1.755 -0.268 -0.040 1.548 -1.348 0.133 RESID 24 (S): 1.220 0.095 2.040 -0.866 -0.399 -0.814 RESID 25 (L): 4.232 -0.563 3.167 4.468 -0.979 -0.146 RESID 26 (A): -1.102 -0.117 1.876 0.944 -1.360 0.798 RESID 27 (D): -0.177 0.033 -0.721 0.490 0.012 -0.102 RESID 28 (L): 0.683 0.308 -0.718 -0.699 -0.720 -0.087 RESID 29 (K): -0.565 0.355 0.887 0.583 0.941 -0.435 RESID 30 (G): -1.346 ----- 0.620 -0.293 ----- 0.432 RESID 31 (K): 0.212 -0.459 -2.555 0.273 1.931 0.036 RESID 32 (Y): -6.569 -0.374 -0.504 0.237 0.160 -1.400 RESID 33 (I): -3.355 0.471 -0.024 1.530 2.188 -0.713 RESID 34 (Y): 0.418 0.248 0.804 0.555 -0.440 -0.390 RESID 35 (I): -1.089 0.071 0.320 -0.140 0.943 1.623 RESID 36 (D): -2.058 -0.796 -0.508 -0.031 -4.081 0.009 RESID 37 (V): 5.454 0.109 -0.519 1.363 -0.739 0.748 RESID 38 (W): -3.556 0.079 -1.678 2.237 3.075 -0.068 RESID 39 (A): -9.233 -0.397 2.618 0.997 0.648 -1.031 RESID 40 (T): -1.878 -0.674 0.750 2.820 0.610 0.936 RESID 41 (W): -5.253 -0.096 0.764 -0.562 1.495 -0.855 RESID 42 (C): 1.850 0.266 -0.055 0.598 -0.881 -0.261 RESID 43 (G): 6.281 ----- ----- 1.743 ----- 0.835 RESID 44 (P): ----- 0.157 1.435 0.814 1.361 ----- RESID 45 (C): -3.737 0.144 2.135 1.799 0.989 -0.064 RESID 46 (R): 1.682 -0.161 2.191 2.508 0.469 0.386 RESID 47 (G): -1.636 ----- 0.396 0.583 ----- 0.322 RESID 48 (E): -3.743 0.145 -1.497 -0.777 1.360 -0.614 RESID 49 (L): -3.882 -0.030 0.395 -0.900 -0.940 -0.194 RESID 50 (P): ----- 0.140 1.759 0.431 -0.139 ----- RESID 51 (A): 1.662 -0.047 0.487 -0.205 0.088 -0.296 RESID 52 (L): 2.381 0.018 -0.450 0.856 0.321 0.530 RESID 53 (K): 0.052 0.119 0.176 -0.224 0.188 0.214 RESID 54 (E): -1.156 0.086 0.686 0.678 0.442 -0.566 RESID 55 (L): -0.070 0.144 0.165 0.228 1.058 0.250 RESID 56 (E): -0.424 -0.665 0.866 -0.384 -2.231 0.718 RESID 57 (E): -0.493 0.135 0.350 0.092 0.587 0.007 RESID 58 (K): 0.552 0.068 0.808 0.290 0.674 0.773 RESID 59 (Y): -1.119 -0.295 0.787 2.781 -0.763 0.604 RESID 60 (A): 3.732 0.082 1.002 1.055 -0.596 -0.230 RESID 61 (G): 1.786 ----- 0.701 0.048 ----- 0.398 RESID 62 (K): -0.854 0.271 3.970 -0.453 -0.759 0.264 RESID 63 (D): 1.835 -0.320 -0.510 1.681 -1.736 0.076 RESID 64 (I): 3.336 0.342 0.549 -0.622 -0.005 1.267 RESID 65 (H): 0.773 0.104 0.401 0.587 2.790 0.487 RESID 66 (F): -2.644 0.295 0.654 -0.329 0.942 0.061 RESID 67 (V): 0.695 -0.565 -1.174 0.388 1.300 -0.460 RESID 68 (S): 1.110 0.081 0.041 0.225 -0.016 0.423 RESID 69 (L): 1.607 -1.093 -1.857 -0.383 -1.186 0.188 RESID 70 (S): -0.609 -0.253 1.289 -1.127 -0.813 -0.494 RESID 71 (C): -3.267 0.430 -0.143 -2.941 0.557 -0.546 RESID 72 (D): 0.954 -0.257 0.330 1.204 0.086 0.787 RESID 73 (K): ----- -0.232 0.275 0.716 0.117 ----- RESID 74 (N): -1.067 0.139 -0.501 -0.654 1.166 0.629 RESID 75 (K): 4.110 -0.342 0.132 -0.464 0.964 0.555 RESID 76 (K): -1.429 -0.109 0.134 -0.656 0.279 -0.651 RESID 77 (A): -0.200 -0.061 1.589 0.408 -0.319 -0.619 RESID 78 (W): -1.474 -0.127 -1.215 2.364 -2.959 -1.251 RESID 79 (E): -0.111 -0.412 1.614 -0.476 1.328 -0.133 RESID 80 (N): -1.760 -0.178 -0.576 0.788 0.165 0.573 RESID 81 (M): -1.189 -0.039 0.336 2.667 0.564 0.032 RESID 82 (V): -0.875 -0.253 1.669 0.776 0.720 0.297 RESID 83 (T): -5.937 -0.036 1.219 -0.773 0.729 0.119 RESID 84 (K): 4.348 -0.134 0.370 1.697 -0.086 0.900 RESID 85 (D): -1.675 0.272 -0.702 -1.107 -2.008 -0.237 RESID 86 (Q): 0.107 0.021 0.825 -0.316 0.540 -0.535 RESID 87 (L): -3.734 -0.252 1.729 1.258 -1.818 0.024 RESID 88 (K): 4.237 -0.006 2.098 0.211 -1.130 0.430 RESID 89 (G): 2.496 ----- 0.328 0.522 ----- 0.504 RESID 90 (I): 0.047 0.204 0.632 0.571 0.111 0.591 RESID 91 (Q): 2.009 0.037 -0.348 0.431 -1.105 0.202 RESID 92 (L): -3.332 0.570 1.347 -0.878 -1.067 -0.262 RESID 93 (H): 1.846 -1.204 0.001 1.023 -1.264 -0.686 RESID 94 (M): -2.572 -0.261 0.886 -2.127 0.105 -0.680 RESID 95 (G): -1.294 ----- 0.442 0.798 ----- -2.214 RESID 96 (T): -0.033 -0.141 1.627 -0.024 -0.913 0.631 RESID 97 (D): 1.143 -0.070 2.738 1.769 -0.081 -0.205 RESID 98 (R): 6.140 -0.169 0.446 -0.596 0.397 0.793 RESID 99 (T): -1.402 -0.170 1.352 1.133 0.176 -0.078 RESID 100 (F): 0.634 -0.075 0.863 0.612 1.255 -0.637 RESID 101 (M): 1.021 -0.391 1.308 1.638 0.708 -0.297 RESID 102 (D): -3.136 0.123 0.951 -0.252 -1.047 0.781 RESID 103 (A): 1.098 -0.033 0.635 0.923 0.650 -0.027 RESID 104 (Y): -2.153 -0.282 -1.155 0.600 -0.306 0.080 RESID 105 (L): 2.407 -0.008 -0.307 0.111 -1.031 -0.248 RESID 106 (I): 0.829 0.118 -1.760 0.056 -2.626 0.987 RESID 107 (N): 9.296 0.523 -0.656 -2.040 1.562 -0.149 RESID 108 (G): -0.683 ----- -2.577 0.824 ----- -0.539 RESID 109 (I): -8.434 -0.036 -1.142 0.414 2.599 0.213 RESID 110 (P): ----- 0.321 0.436 0.173 4.045 ----- RESID 111 (R): 2.421 0.502 -2.477 0.464 0.933 -0.391 RESID 112 (F): 2.544 0.737 0.064 -0.577 -0.212 0.866 RESID 113 (I): 2.296 -0.046 -0.155 0.742 1.431 0.630 RESID 114 (L): 0.891 0.547 0.726 -0.368 0.810 0.951 RESID 115 (L): 3.278 0.250 1.248 -0.741 -1.343 0.510 RESID 116 (D): -2.379 -0.064 -0.830 -2.210 -2.522 0.425 RESID 117 (R): -8.061 -0.429 -1.073 -1.688 0.458 -0.756 RESID 118 (D): 0.136 0.394 -0.156 -1.273 1.438 0.654 RESID 119 (G): 1.914 ----- -0.733 0.912 ----- -0.138 RESID 120 (K): -0.473 -0.154 1.200 1.174 -0.094 0.943 RESID 121 (I): -6.281 0.034 1.006 0.555 2.295 -0.270 RESID 122 (I): -2.435 0.318 0.288 0.423 -0.061 0.152 RESID 123 (S): -2.889 0.006 0.143 0.004 0.076 -0.054 RESID 124 (A): 4.830 0.291 -1.551 -1.715 -0.633 0.754 RESID 125 (N): 5.894 -0.051 -0.673 0.053 -1.553 0.429 RESID 126 (M): -2.919 -0.306 0.158 -0.056 -3.112 -0.752 RESID 127 (T): -2.093 -0.272 1.138 1.986 -1.141 -0.346 RESID 128 (R): -1.588 0.118 1.339 -1.015 1.654 1.065 RESID 129 (P): ----- -0.434 -1.640 1.273 0.179 ----- RESID 130 (S): -2.424 -0.398 0.275 -0.335 -0.483 0.163 RESID 131 (D): 3.358 -0.081 1.914 -0.275 0.085 -0.071 RESID 132 (P): ----- 0.255 -0.249 0.211 0.214 ----- RESID 133 (K): -1.018 -0.159 0.744 -1.071 0.052 0.312 RESID 134 (T): 5.055 -0.451 -1.831 0.636 -1.529 0.913 RESID 135 (A): -2.735 -0.323 -0.494 -0.058 -0.568 -0.333 RESID 136 (E): -3.301 -0.072 0.398 0.960 0.691 -1.408 RESID 137 (K): 0.181 0.018 0.172 -1.511 -1.571 0.483 RESID 138 (F): -0.365 0.165 0.242 -2.722 -1.644 0.203 RESID 139 (N): 0.283 -0.109 0.361 0.064 -1.126 0.662 RESID 140 (E): -0.271 0.017 0.645 -0.175 0.332 -0.397 RESID 141 (L): 1.862 -0.086 -0.382 0.198 -0.538 -0.262 RESID 142 (L): -4.301 -0.089 0.751 -0.513 0.072 0.090 RESID 143 (G): 2.831 ----- 0.589 1.059 ----- 0.025 RESID 144 (L): 0.225 0.073 0.392 -1.991 0.022 -0.020 RESID 145 (E): -0.007 -0.127 0.141 0.975 1.244 0.698 RESID 146 (G): -4.945 ----- -0.838 0.623 ----- -0.368 RESID 151 (H): ----- 0.208 -0.082 -0.002 -0.694 ----- DATA CS_STAT_INFO N RMS: 3.007 ppm Count: 135 Average Difference: 0.268 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 158 Average Difference: -0.010 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.130 ppm Count: 144 Average Difference: -0.316 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.136 ppm Count: 146 Average Difference: -0.213 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 134 Average Difference: -0.014 +/- 1.259 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 135 Average Difference: -0.043 +/- 0.599 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.587 -0.466 RESID 2 (S): CA 57.293 57.293 58.919 -1.625 RESID 2 (S): CB 63.545 63.545 64.179 -0.634 RESID 3 (L): HA 4.432 4.432 4.639 -0.207 RESID 3 (L): C 177.383 177.383 177.212 0.171 RESID 3 (L): CA 55.575 55.575 54.563 1.012 RESID 3 (L): CB 42.584 42.584 40.747 1.837 RESID 4 (R): N 122.080 122.080 123.709 -1.629 RESID 4 (R): HA 4.384 4.384 4.140 0.244 RESID 4 (R): C 176.410 176.410 176.401 0.009 RESID 4 (R): CA 56.269 56.269 58.389 -2.120 RESID 4 (R): CB 30.842 30.842 30.160 0.682 RESID 4 (R): H 8.410 8.410 8.136 0.274 RESID 5 (S): N 117.023 117.023 111.450 5.573 RESID 5 (S): HA 4.423 4.423 4.536 -0.113 RESID 5 (S): C 175.039 175.039 174.879 0.160 RESID 5 (S): CA 58.605 58.605 57.966 0.639 RESID 5 (S): CB 64.044 64.044 63.263 0.781 RESID 5 (S): H 8.292 8.292 8.021 0.271 RESID 6 (G): N 110.718 110.718 110.020 0.698 RESID 6 (G): C 173.654 173.654 172.914 0.740 RESID 6 (G): CA 45.273 45.273 45.658 -0.385 RESID 6 (G): H 8.446 8.446 7.988 0.458 RESID 7 (N): N 119.287 119.287 119.464 -0.177 RESID 7 (N): HA 5.024 5.024 5.242 -0.218 RESID 7 (N): C 173.672 173.672 172.634 1.038 RESID 7 (N): CA 51.357 51.357 51.104 0.253 RESID 7 (N): CB 38.927 38.927 40.880 -1.953 RESID 7 (N): H 8.273 8.273 8.177 0.096 RESID 8 (P): HA 4.447 4.447 4.534 -0.087 RESID 8 (P): C 176.899 176.899 176.259 0.640 RESID 8 (P): CA 63.429 63.429 63.070 0.359 RESID 8 (P): CB 32.216 32.216 32.269 -0.053 RESID 9 (S): N 115.642 115.642 116.348 -0.706 RESID 9 (S): HA 4.415 4.415 4.647 -0.232 RESID 9 (S): C 174.714 174.714 174.601 0.113 RESID 9 (S): CA 58.488 58.488 57.157 1.331 RESID 9 (S): CB 64.048 64.048 64.620 -0.572 RESID 9 (S): H 8.336 8.336 8.375 -0.039 RESID 10 (A): N 126.808 126.808 125.743 1.065 RESID 10 (A): HA 4.262 4.262 4.754 -0.492 RESID 10 (A): C 177.233 177.233 176.169 1.064 RESID 10 (A): CA 53.230 53.230 52.186 1.044 RESID 10 (A): CB 19.187 19.187 17.402 1.784 RESID 10 (A): H 8.137 8.137 8.625 -0.488 RESID 11 (A): N 120.449 120.449 124.570 -4.121 RESID 11 (A): HA 4.261 4.261 4.737 -0.476 RESID 11 (A): C 177.469 177.469 176.803 0.666 RESID 11 (A): CA 52.475 52.475 51.425 1.050 RESID 11 (A): CB 19.485 19.485 20.547 -1.062 RESID 11 (A): H 7.851 7.851 7.900 -0.049 RESID 12 (S): N 114.186 114.186 116.696 -2.510 RESID 12 (S): HA 4.312 4.312 3.998 0.314 RESID 12 (S): C 173.593 173.593 174.058 -0.465 RESID 12 (S): CA 58.099 58.099 59.301 -1.202 RESID 12 (S): CB 63.320 63.320 62.650 0.670 RESID 12 (S): H 7.990 7.990 8.804 -0.814 RESID 13 (F): N 118.092 118.092 119.658 -1.566 RESID 13 (F): HA 4.780 4.780 4.594 0.186 RESID 13 (F): C 174.220 174.220 174.611 -0.391 RESID 13 (F): CA 56.717 56.717 56.428 0.289 RESID 13 (F): CB 41.151 41.151 39.984 1.167 RESID 13 (F): H 7.147 7.147 7.466 -0.319 RESID 14 (S): N 116.456 116.456 113.440 3.016 RESID 14 (S): HA 5.162 5.162 4.992 0.170 RESID 14 (S): C 172.626 172.626 172.817 -0.191 RESID 14 (S): CA 57.390 57.390 57.527 -0.137 RESID 14 (S): CB 64.518 64.518 64.980 -0.462 RESID 14 (S): H 7.616 7.616 8.036 -0.420 RESID 15 (Y): N 122.384 122.384 124.093 -1.709 RESID 15 (Y): HA 5.206 5.206 4.878 0.328 RESID 15 (Y): C 172.543 172.543 172.955 -0.412 RESID 15 (Y): CA 55.946 55.946 56.436 -0.490 RESID 15 (Y): CB 43.227 43.227 42.065 1.162 RESID 15 (Y): H 8.558 8.558 9.012 -0.454 RESID 16 (P): HA 5.109 5.109 4.826 0.283 RESID 16 (P): C 176.475 176.475 176.636 -0.161 RESID 16 (P): CA 61.981 61.981 62.424 -0.443 RESID 16 (P): CB 32.662 32.662 31.923 0.739 RESID 17 (D): N 119.834 119.834 125.404 -5.570 RESID 17 (D): HA 5.739 5.739 4.795 0.944 RESID 17 (D): C 180.740 180.740 178.007 2.733 RESID 17 (D): CA 51.717 51.717 54.285 -2.568 RESID 17 (D): CB 42.561 42.561 42.568 -0.007 RESID 17 (D): H 8.643 8.643 8.994 -0.351 RESID 18 (I): N 118.340 118.340 121.745 -3.405 RESID 18 (I): HA 4.451 4.451 3.852 0.599 RESID 18 (I): C 175.742 175.742 176.504 -0.762 RESID 18 (I): CA 61.894 61.894 62.832 -0.938 RESID 18 (I): CB 39.240 39.240 38.322 0.918 RESID 18 (I): H 8.450 8.450 8.677 -0.227 RESID 19 (N): N 119.377 119.377 117.423 1.954 RESID 19 (N): HA 5.015 5.015 4.637 0.378 RESID 19 (N): C 175.892 175.892 175.628 0.264 RESID 19 (N): CA 53.307 53.307 53.865 -0.558 RESID 19 (N): CB 39.825 39.825 39.579 0.246 RESID 19 (N): H 8.376 8.376 8.595 -0.219 RESID 20 (G): N 109.535 109.535 108.171 1.364 RESID 20 (G): C 174.285 174.285 173.197 1.088 RESID 20 (G): CA 45.793 45.793 44.944 0.849 RESID 20 (G): H 8.539 8.539 8.389 0.150 RESID 21 (K): N 124.675 124.675 121.190 3.485 RESID 21 (K): HA 4.443 4.443 4.627 -0.184 RESID 21 (K): C 176.537 176.537 175.834 0.703 RESID 21 (K): CA 55.444 55.444 54.440 1.004 RESID 21 (K): CB 32.754 32.754 33.410 -0.656 RESID 21 (K): H 8.608 8.608 7.586 1.022 RESID 22 (T): N 120.666 120.666 123.807 -3.141 RESID 22 (T): HA 4.087 4.087 4.251 -0.164 RESID 22 (T): C 174.431 174.431 174.112 0.319 RESID 22 (T): CA 64.292 64.292 63.789 0.503 RESID 22 (T): CB 69.069 69.069 68.175 0.894 RESID 22 (T): H 8.595 8.595 8.680 -0.085 RESID 23 (V): N 131.207 131.207 129.005 2.202 RESID 23 (V): HA 4.192 4.192 4.413 -0.221 RESID 23 (V): C 174.244 174.244 174.264 -0.020 RESID 23 (V): CA 62.456 62.456 60.821 1.635 RESID 23 (V): CB 33.791 33.791 35.386 -1.595 RESID 23 (V): H 8.937 8.937 8.297 0.640 RESID 24 (S): N 120.787 120.787 118.287 2.500 RESID 24 (S): HA 5.407 5.407 5.163 0.244 RESID 24 (S): C 176.169 176.169 173.668 2.501 RESID 24 (S): CA 55.135 55.135 56.015 -0.880 RESID 24 (S): CB 65.646 65.646 66.149 -0.503 RESID 24 (S): H 8.554 8.554 9.316 -0.762 RESID 25 (L): N 124.332 124.332 119.712 4.620 RESID 25 (L): HA 3.687 3.687 4.400 -0.713 RESID 25 (L): C 179.364 179.364 176.413 2.951 RESID 25 (L): CA 58.217 58.217 53.505 4.712 RESID 25 (L): CB 40.538 40.538 41.196 -0.658 RESID 25 (L): H 7.811 7.811 8.549 -0.738 RESID 26 (A): N 119.799 119.799 122.593 -2.794 RESID 26 (A): HA 3.993 3.993 4.373 -0.380 RESID 26 (A): C 179.719 179.719 178.498 1.221 RESID 26 (A): CA 54.663 54.663 53.889 0.774 RESID 26 (A): CB 18.323 18.323 19.529 -1.206 RESID 26 (A): H 8.099 8.099 7.432 0.667 RESID 27 (D): N 116.553 116.553 118.219 -1.666 RESID 27 (D): HA 4.473 4.473 4.411 0.062 RESID 27 (D): C 176.915 176.915 177.364 -0.449 RESID 27 (D): CA 56.251 56.251 55.535 0.716 RESID 27 (D): CB 40.788 40.788 40.634 0.154 RESID 27 (D): H 7.572 7.572 7.791 -0.219 RESID 28 (L): N 118.950 118.950 119.921 -0.971 RESID 28 (L): HA 4.233 4.233 4.080 0.153 RESID 28 (L): C 175.542 175.542 176.557 -1.015 RESID 28 (L): CA 53.706 53.706 53.926 -0.220 RESID 28 (L): CB 41.049 41.049 40.800 0.249 RESID 28 (L): H 7.363 7.363 7.695 -0.332 RESID 29 (K): N 118.429 118.429 119.428 -0.999 RESID 29 (K): HA 4.352 4.352 4.573 -0.221 RESID 29 (K): C 178.063 178.063 178.281 -0.218 RESID 29 (K): CA 57.777 57.777 56.397 1.380 RESID 29 (K): CB 33.440 33.440 33.076 0.364 RESID 29 (K): H 6.780 6.780 7.094 -0.314 RESID 30 (G): N 112.426 112.426 106.747 5.679 RESID 30 (G): C 173.801 173.801 173.741 0.060 RESID 30 (G): CA 44.611 44.611 45.646 -1.035 RESID 30 (G): H 9.398 9.398 8.260 1.138 RESID 31 (K): N 119.295 119.295 121.692 -2.397 RESID 31 (K): HA 4.152 4.152 4.410 -0.258 RESID 31 (K): C 173.862 173.862 176.473 -2.611 RESID 31 (K): CA 55.188 55.188 54.466 0.722 RESID 31 (K): CB 36.968 36.968 34.642 2.326 RESID 31 (K): H 7.496 7.496 7.761 -0.265 RESID 32 (Y): N 116.984 116.984 119.506 -2.522 RESID 32 (Y): HA 4.157 4.157 4.584 -0.427 RESID 32 (Y): C 175.226 175.226 175.953 -0.727 RESID 32 (Y): CA 60.590 60.590 60.249 0.341 RESID 32 (Y): CB 39.121 39.121 39.212 -0.092 RESID 32 (Y): H 7.521 7.521 8.660 -1.139 RESID 33 (I): N 118.052 118.052 119.844 -1.792 RESID 33 (I): HA 4.907 4.907 4.599 0.308 RESID 33 (I): C 174.308 174.308 174.427 -0.119 RESID 33 (I): CA 60.702 60.702 60.311 0.391 RESID 33 (I): CB 41.616 41.616 40.378 1.238 RESID 33 (I): H 8.467 8.467 8.845 -0.378 RESID 34 (Y): N 130.242 130.242 129.441 0.801 RESID 34 (Y): HA 5.526 5.526 5.269 0.257 RESID 34 (Y): C 174.245 174.245 173.734 0.511 RESID 34 (Y): CA 56.158 56.158 55.716 0.442 RESID 34 (Y): CB 40.133 40.133 40.594 -0.461 RESID 34 (Y): H 8.905 8.905 9.388 -0.483 RESID 35 (I): N 128.697 128.697 130.124 -1.427 RESID 35 (I): HA 5.342 5.342 5.173 0.169 RESID 35 (I): C 174.520 174.520 174.447 0.073 RESID 35 (I): CA 59.749 59.749 59.865 -0.116 RESID 35 (I): CB 40.899 40.899 38.985 1.914 RESID 35 (I): H 9.445 9.445 8.741 0.704 RESID 36 (D): N 123.675 123.675 126.457 -2.782 RESID 36 (D): HA 4.848 4.848 5.636 -0.788 RESID 36 (D): C 174.385 174.385 175.543 -1.158 RESID 36 (D): CA 51.294 51.294 51.478 -0.184 RESID 36 (D): CB 41.778 41.778 44.320 -2.542 RESID 36 (D): H 8.875 8.875 8.497 0.378 RESID 37 (V): N 127.159 127.159 119.492 7.667 RESID 37 (V): HA 4.959 4.959 4.932 0.027 RESID 37 (V): C 175.046 175.046 175.621 -0.575 RESID 37 (V): CA 62.245 62.245 61.635 0.610 RESID 37 (V): CB 31.807 31.807 32.816 -1.009 RESID 37 (V): H 8.603 8.603 8.051 0.552 RESID 38 (W): N 124.161 124.161 127.059 -2.898 RESID 38 (W): HA 5.237 5.237 5.598 -0.361 RESID 38 (W): C 171.995 171.995 173.920 -1.925 RESID 38 (W): CA 55.207 55.207 53.535 1.672 RESID 38 (W): CB 33.187 33.187 31.613 1.574 RESID 38 (W): H 8.562 8.562 8.699 -0.137 RESID 39 (A): N 116.252 116.252 125.431 -9.179 RESID 39 (A): HA 3.678 3.678 4.320 -0.642 RESID 39 (A): C 178.664 178.664 176.543 2.121 RESID 39 (A): CA 51.466 51.466 50.488 0.978 RESID 39 (A): CB 22.341 22.341 21.586 0.755 RESID 39 (A): H 6.757 6.757 7.964 -1.207 RESID 40 (T): N 114.321 114.321 115.818 -1.497 RESID 40 (T): HA 3.907 3.907 4.292 -0.385 RESID 40 (T): C 175.885 175.885 174.653 1.232 RESID 40 (T): CA 65.447 65.447 62.294 3.153 RESID 40 (T): CB 70.106 70.106 69.342 0.764 RESID 40 (T): H 9.639 9.639 8.772 0.867 RESID 41 (W): N 114.483 114.483 120.770 -6.287 RESID 41 (W): HA 4.563 4.563 4.672 -0.109 RESID 41 (W): C 176.189 176.189 175.545 0.644 RESID 41 (W): CA 54.698 54.698 55.237 -0.539 RESID 41 (W): CB 29.977 29.977 28.287 1.690 RESID 41 (W): H 6.401 6.401 7.451 -1.050 RESID 42 (C): N 123.536 123.536 116.449 7.087 RESID 42 (C): HA 4.568 4.568 4.555 0.013 RESID 42 (C): C 175.726 175.726 173.963 1.763 RESID 42 (C): CA 58.700 58.700 55.609 3.091 RESID 42 (C): CB 27.121 27.121 31.127 -4.006 RESID 42 (C): H 6.883 6.883 6.891 -0.008 RESID 43 (G): N 120.977 120.977 106.823 14.154 RESID 43 (G): CA 49.204 49.204 46.129 3.075 RESID 43 (G): H 9.653 9.653 8.753 0.900 RESID 44 (P): HA 4.487 4.487 4.334 0.153 RESID 44 (P): C 179.956 179.956 178.508 1.448 RESID 44 (P): CA 65.642 65.642 65.017 0.625 RESID 44 (P): CB 32.578 32.578 31.512 1.065 RESID 45 (C): N 113.925 113.925 115.869 -1.944 RESID 45 (C): HA 4.313 4.313 4.172 0.141 RESID 45 (C): C 178.325 178.325 176.437 1.888 RESID 45 (C): CA 63.392 63.392 61.589 1.803 RESID 45 (C): CB 28.505 28.505 27.549 0.956 RESID 45 (C): H 7.676 7.676 8.484 -0.808 RESID 46 (R): N 120.336 120.336 119.633 0.703 RESID 46 (R): HA 4.069 4.069 4.265 -0.196 RESID 46 (R): C 180.446 180.446 177.517 2.929 RESID 46 (R): CA 59.785 59.785 57.590 2.195 RESID 46 (R): CB 29.868 29.868 29.785 0.083 RESID 46 (R): H 8.109 8.109 7.791 0.318 RESID 47 (G): N 105.408 105.408 107.584 -2.176 RESID 47 (G): C 175.258 175.258 175.383 -0.125 RESID 47 (G): CA 46.594 46.594 45.782 0.812 RESID 47 (G): H 8.466 8.466 7.982 0.484 RESID 48 (E): N 116.343 116.343 120.838 -4.495 RESID 48 (E): HA 4.525 4.525 4.541 -0.016 RESID 48 (E): C 176.535 176.535 178.325 -1.790 RESID 48 (E): CA 55.792 55.792 56.172 -0.380 RESID 48 (E): CB 30.982 30.982 29.202 1.780 RESID 48 (E): H 7.050 7.050 7.781 -0.731 RESID 49 (L): N 118.652 118.652 121.385 -2.733 RESID 49 (L): HA 4.152 4.152 4.104 0.048 RESID 49 (L): C 176.832 176.832 176.391 0.441 RESID 49 (L): CA 59.345 59.345 60.289 -0.944 RESID 49 (L): CB 38.496 38.496 38.909 -0.413 RESID 49 (L): H 7.385 7.385 7.938 -0.553 RESID 50 (P): HA 4.253 4.253 4.244 0.009 RESID 50 (P): C 179.744 179.744 178.158 1.586 RESID 50 (P): CA 66.559 66.559 66.015 0.544 RESID 50 (P): CB 30.762 30.762 30.738 0.023 RESID 51 (A): N 120.418 120.418 120.039 0.379 RESID 51 (A): HA 4.145 4.145 4.251 -0.106 RESID 51 (A): C 180.329 180.329 179.621 0.708 RESID 51 (A): CA 54.434 54.434 54.432 0.002 RESID 51 (A): CB 18.370 18.370 18.229 0.141 RESID 51 (A): H 7.731 7.731 7.954 -0.223 RESID 52 (L): N 121.506 121.506 119.975 1.531 RESID 52 (L): HA 3.988 3.988 3.926 0.062 RESID 52 (L): C 177.944 177.944 178.474 -0.530 RESID 52 (L): CA 58.327 58.327 58.191 0.136 RESID 52 (L): CB 42.382 42.382 42.032 0.350 RESID 52 (L): H 8.355 8.355 8.914 -0.559 RESID 53 (K): N 119.732 119.732 118.702 1.030 RESID 53 (K): HA 3.903 3.903 3.879 0.024 RESID 53 (K): C 179.030 179.030 179.006 0.024 RESID 53 (K): CA 59.846 59.846 58.963 0.883 RESID 53 (K): CB 32.211 32.211 31.588 0.623 RESID 53 (K): H 8.148 8.148 7.455 0.693 RESID 54 (E): N 117.779 117.779 120.246 -2.467 RESID 54 (E): HA 4.059 4.059 4.041 0.018 RESID 54 (E): C 179.646 179.646 179.551 0.095 RESID 54 (E): CA 59.625 59.625 59.440 0.185 RESID 54 (E): CB 29.567 29.567 29.467 0.100 RESID 54 (E): H 7.585 7.585 7.775 -0.190 RESID 55 (L): N 120.581 120.581 120.103 0.478 RESID 55 (L): HA 4.193 4.193 4.161 0.032 RESID 55 (L): C 178.557 178.557 178.672 -0.115 RESID 55 (L): CA 58.235 58.235 58.172 0.063 RESID 55 (L): CB 43.011 43.011 41.797 1.214 RESID 55 (L): H 8.096 8.096 8.147 -0.051 RESID 56 (E): N 118.023 118.023 119.553 -1.530 RESID 56 (E): HA 3.177 3.177 3.122 0.055 RESID 56 (E): C 179.650 179.650 178.867 0.783 RESID 56 (E): CA 58.871 58.871 59.656 -0.785 RESID 56 (E): CB 26.985 26.985 29.405 -2.421 RESID 56 (E): H 8.181 8.181 8.131 0.050 RESID 57 (E): N 117.828 117.828 117.110 0.718 RESID 57 (E): HA 4.104 4.104 4.055 0.049 RESID 57 (E): C 179.700 179.700 178.655 1.045 RESID 57 (E): CA 59.027 59.027 58.592 0.435 RESID 57 (E): CB 29.665 29.665 29.121 0.544 RESID 57 (E): H 7.762 7.762 8.211 -0.449 RESID 58 (K): N 120.896 120.896 118.546 2.350 RESID 58 (K): HA 3.979 3.979 4.018 -0.039 RESID 58 (K): C 178.715 178.715 179.019 -0.304 RESID 58 (K): CA 59.078 59.078 58.819 0.259 RESID 58 (K): CB 32.980 32.980 33.030 -0.050 RESID 58 (K): H 8.410 8.410 7.620 0.790 RESID 59 (Y): N 113.713 113.713 116.449 -2.736 RESID 59 (Y): HA 4.312 4.312 4.572 -0.260 RESID 59 (Y): C 175.025 175.025 174.686 0.339 RESID 59 (Y): CA 58.973 58.973 56.540 2.433 RESID 59 (Y): CB 37.434 37.434 38.540 -1.106 RESID 59 (Y): H 8.102 8.102 8.478 -0.376 RESID 60 (A): N 126.637 126.637 122.868 3.769 RESID 60 (A): HA 4.418 4.418 4.322 0.096 RESID 60 (A): C 179.208 179.208 178.097 1.111 RESID 60 (A): CA 54.534 54.534 53.645 0.888 RESID 60 (A): CB 18.589 18.589 18.730 -0.141 RESID 60 (A): H 7.201 7.201 7.567 -0.366 RESID 61 (G): N 111.816 111.816 111.160 0.656 RESID 61 (G): C 174.698 174.698 175.064 -0.366 RESID 61 (G): CA 45.904 45.904 46.340 -0.436 RESID 61 (G): H 9.184 9.184 9.160 0.024 RESID 62 (K): N 118.497 118.497 121.691 -3.194 RESID 62 (K): HA 4.879 4.879 4.301 0.578 RESID 62 (K): C 179.019 179.019 177.252 1.767 RESID 62 (K): CA 53.988 53.988 57.734 -3.746 RESID 62 (K): CB 33.840 33.840 32.772 1.068 RESID 62 (K): H 8.019 8.019 7.801 0.218 RESID 63 (D): N 122.982 122.982 113.780 9.202 RESID 63 (D): HA 4.527 4.527 4.716 -0.189 RESID 63 (D): C 174.065 174.065 174.431 -0.366 RESID 63 (D): CA 55.055 55.055 53.680 1.375 RESID 63 (D): CB 38.582 38.582 42.624 -4.042 RESID 63 (D): H 8.709 8.709 8.363 0.346 RESID 64 (I): N 122.219 122.219 119.442 2.777 RESID 64 (I): HA 4.607 4.607 4.560 0.047 RESID 64 (I): C 174.627 174.627 173.429 1.198 RESID 64 (I): CA 59.712 59.712 58.955 0.757 RESID 64 (I): CB 42.133 42.133 40.746 1.387 RESID 64 (I): H 8.678 8.678 7.596 1.082 RESID 65 (H): N 125.584 125.584 125.227 0.357 RESID 65 (H): HA 5.043 5.043 4.914 0.129 RESID 65 (H): C 174.153 174.153 173.757 0.396 RESID 65 (H): CA 54.959 54.959 54.188 0.771 RESID 65 (H): CB 34.156 34.156 31.542 2.614 RESID 65 (H): H 9.204 9.204 8.878 0.326 RESID 66 (F): N 123.244 123.244 124.384 -1.140 RESID 66 (F): HA 5.210 5.210 4.913 0.297 RESID 66 (F): C 175.463 175.463 174.778 0.685 RESID 66 (F): CA 58.088 58.088 58.245 -0.157 RESID 66 (F): CB 39.637 39.637 39.335 0.302 RESID 66 (F): H 9.262 9.262 9.188 0.074 RESID 67 (V): N 126.201 126.201 125.327 0.874 RESID 67 (V): HA 4.834 4.834 4.894 -0.060 RESID 67 (V): C 174.364 174.364 175.446 -1.082 RESID 67 (V): CA 60.724 60.724 60.540 0.184 RESID 67 (V): CB 34.893 34.893 32.849 2.043 RESID 67 (V): H 8.843 8.843 9.327 -0.484 RESID 68 (S): N 124.528 124.528 123.819 0.709 RESID 68 (S): HA 5.585 5.585 5.394 0.191 RESID 68 (S): C 172.858 172.858 172.958 -0.100 RESID 68 (S): CA 57.282 57.282 57.872 -0.590 RESID 68 (S): CB 65.032 65.032 63.838 1.194 RESID 68 (S): H 9.243 9.243 8.726 0.517 RESID 69 (L): N 126.695 126.695 126.973 -0.278 RESID 69 (L): HA 4.517 4.517 5.642 -1.125 RESID 69 (L): C 174.652 174.652 175.547 -0.895 RESID 69 (L): CA 52.827 52.827 53.862 -1.035 RESID 69 (L): CB 43.895 43.895 46.236 -2.341 RESID 69 (L): H 9.360 9.360 9.280 0.080 RESID 70 (S): N 116.379 116.379 121.214 -4.835 RESID 70 (S): HA 4.905 4.905 5.192 -0.287 RESID 70 (S): C 176.307 176.307 175.094 1.213 RESID 70 (S): CA 55.213 55.213 55.836 -0.623 RESID 70 (S): CB 63.519 63.519 64.077 -0.558 RESID 70 (S): H 7.981 7.981 8.897 -0.916 RESID 71 (C): N 124.670 124.670 127.407 -2.737 RESID 71 (C): HA 4.958 4.958 4.381 0.577 RESID 71 (C): C 173.996 173.996 174.228 -0.232 RESID 71 (C): CA 55.483 55.483 58.407 -2.924 RESID 71 (C): CB 28.112 28.112 27.404 0.708 RESID 71 (C): H 8.609 8.609 9.109 -0.500 RESID 72 (D): N 122.398 122.398 122.647 -0.249 RESID 72 (D): HA 4.292 4.292 4.556 -0.265 RESID 72 (D): C 176.653 176.653 176.022 0.631 RESID 72 (D): CA 56.782 56.782 55.838 0.944 RESID 72 (D): CB 41.526 41.526 40.788 0.738 RESID 72 (D): H 8.557 8.557 7.651 0.906 RESID 73 (K): HA 4.065 4.065 3.982 0.083 RESID 73 (K): C 176.545 176.545 176.183 0.362 RESID 73 (K): CA 58.458 58.458 58.876 -0.418 RESID 73 (K): CB 32.641 32.641 32.768 -0.127 RESID 74 (N): N 117.616 117.616 117.235 0.381 RESID 74 (N): HA 4.905 4.905 4.685 0.220 RESID 74 (N): C 174.894 174.894 175.737 -0.843 RESID 74 (N): CA 51.521 51.521 52.437 -0.916 RESID 74 (N): CB 38.109 38.109 37.122 0.987 RESID 74 (N): H 8.625 8.625 8.014 0.611 RESID 75 (K): N 126.797 126.797 123.404 3.393 RESID 75 (K): HA 3.423 3.423 3.737 -0.314 RESID 75 (K): C 178.058 178.058 178.024 0.034 RESID 75 (K): CA 60.173 60.173 60.204 -0.031 RESID 75 (K): CB 33.291 33.291 32.314 0.977 RESID 75 (K): H 8.588 8.588 8.185 0.403 RESID 76 (K): N 117.875 117.875 119.238 -1.363 RESID 76 (K): HA 4.200 4.200 4.275 -0.075 RESID 76 (K): C 178.791 178.791 178.607 0.184 RESID 76 (K): CA 58.608 58.608 59.820 -1.212 RESID 76 (K): CB 31.490 31.490 31.822 -0.332 RESID 76 (K): H 8.041 8.041 8.437 -0.396 RESID 77 (A): N 121.567 121.567 120.906 0.661 RESID 77 (A): HA 4.123 4.123 4.131 -0.008 RESID 77 (A): C 181.191 181.191 179.307 1.884 RESID 77 (A): CA 54.957 54.957 54.837 0.120 RESID 77 (A): CB 17.759 17.759 18.050 -0.291 RESID 77 (A): H 7.366 7.366 8.300 -0.934 RESID 78 (W): N 119.497 119.497 120.141 -0.644 RESID 78 (W): HA 4.077 4.077 4.235 -0.158 RESID 78 (W): C 175.942 175.942 177.418 -1.476 RESID 78 (W): CA 61.761 61.761 59.168 2.593 RESID 78 (W): CB 27.272 27.272 29.936 -2.664 RESID 78 (W): H 7.187 7.187 7.988 -0.801 RESID 79 (E): N 118.771 118.771 119.499 -0.728 RESID 79 (E): HA 3.014 3.014 3.570 -0.556 RESID 79 (E): C 179.863 179.863 179.066 0.797 RESID 79 (E): CA 59.110 59.110 60.313 -1.203 RESID 79 (E): CB 30.220 30.220 29.195 1.025 RESID 79 (E): H 8.813 8.813 8.425 0.388 RESID 80 (N): N 115.964 115.964 117.663 -1.699 RESID 80 (N): HA 4.339 4.339 4.421 -0.082 RESID 80 (N): C 176.749 176.749 177.668 -0.919 RESID 80 (N): CA 56.035 56.035 55.844 0.191 RESID 80 (N): CB 38.489 38.489 38.355 0.134 RESID 80 (N): H 8.491 8.491 7.826 0.665 RESID 81 (M): N 119.670 119.670 121.536 -1.866 RESID 81 (M): HA 4.149 4.149 4.306 -0.157 RESID 81 (M): C 177.933 177.933 177.641 0.292 RESID 81 (M): CA 60.276 60.276 57.792 2.484 RESID 81 (M): CB 32.518 32.518 32.480 0.038 RESID 81 (M): H 7.667 7.667 7.782 -0.116 RESID 82 (V): N 117.634 117.634 118.655 -1.021 RESID 82 (V): HA 3.303 3.303 3.414 -0.111 RESID 82 (V): C 179.005 179.005 176.943 2.062 RESID 82 (V): CA 67.037 67.037 66.267 0.770 RESID 82 (V): CB 31.765 31.765 31.186 0.578 RESID 82 (V): H 8.338 8.338 8.350 -0.012 RESID 83 (T): N 110.519 110.519 115.439 -4.920 RESID 83 (T): HA 3.983 3.983 3.969 0.014 RESID 83 (T): C 177.591 177.591 176.230 1.361 RESID 83 (T): CA 65.431 65.431 66.609 -1.178 RESID 83 (T): CB 69.156 69.156 68.676 0.480 RESID 83 (T): H 7.659 7.659 7.706 -0.047 RESID 84 (K): N 123.927 123.927 121.156 2.771 RESID 84 (K): HA 4.069 4.069 4.172 -0.103 RESID 84 (K): C 178.582 178.582 177.723 0.859 RESID 84 (K): CA 59.877 59.877 58.282 1.595 RESID 84 (K): CB 32.323 32.323 32.519 -0.196 RESID 84 (K): H 8.665 8.665 7.729 0.936 RESID 85 (D): N 116.280 116.280 117.128 -0.848 RESID 85 (D): HA 4.750 4.750 4.720 0.030 RESID 85 (D): C 175.086 175.086 175.037 0.049 RESID 85 (D): CA 54.693 54.693 54.333 0.360 RESID 85 (D): CB 39.685 39.685 40.926 -1.241 RESID 85 (D): H 8.179 8.179 8.230 -0.051 RESID 86 (Q): N 116.258 116.258 113.646 2.612 RESID 86 (Q): HA 3.908 3.908 3.855 0.053 RESID 86 (Q): C 175.659 175.659 175.077 0.582 RESID 86 (Q): CA 56.171 56.171 56.584 -0.413 RESID 86 (Q): CB 26.290 26.290 26.217 0.073 RESID 86 (Q): H 7.431 7.431 7.391 0.040 RESID 87 (L): N 117.031 117.031 119.805 -2.774 RESID 87 (L): HA 4.090 4.090 4.308 -0.218 RESID 87 (L): C 178.225 178.225 176.105 2.120 RESID 87 (L): CA 55.932 55.932 55.024 0.908 RESID 87 (L): CB 41.202 41.202 41.089 0.113 RESID 87 (L): H 7.736 7.736 7.897 -0.161 RESID 88 (K): N 122.367 122.367 122.413 -0.046 RESID 88 (K): HA 4.636 4.636 5.031 -0.395 RESID 88 (K): C 177.538 177.538 176.922 0.616 RESID 88 (K): CA 54.930 54.930 53.755 1.175 RESID 88 (K): CB 33.316 33.316 35.128 -1.812 RESID 88 (K): H 8.496 8.496 7.807 0.689 RESID 89 (G): N 108.452 108.452 105.972 2.480 RESID 89 (G): C 173.781 173.781 173.321 0.460 RESID 89 (G): CA 45.358 45.358 44.430 0.928 RESID 89 (G): H 8.497 8.497 8.260 0.237 RESID 90 (I): N 123.295 123.295 124.844 -1.549 RESID 90 (I): HA 4.371 4.371 4.226 0.145 RESID 90 (I): C 175.606 175.606 174.545 1.061 RESID 90 (I): CA 62.001 62.001 61.077 0.924 RESID 90 (I): CB 38.036 38.036 37.751 0.285 RESID 90 (I): H 8.728 8.728 8.128 0.600 RESID 91 (Q): N 128.632 128.632 125.576 3.056 RESID 91 (Q): HA 4.766 4.766 4.812 -0.046 RESID 91 (Q): C 174.618 174.618 174.282 0.336 RESID 91 (Q): CA 54.850 54.850 53.938 0.912 RESID 91 (Q): CB 28.341 28.341 30.897 -2.556 RESID 91 (Q): H 8.762 8.762 8.444 0.318 RESID 92 (L): N 120.830 120.830 123.800 -2.970 RESID 92 (L): HA 5.580 5.580 4.967 0.613 RESID 92 (L): C 176.828 176.828 175.220 1.608 RESID 92 (L): CA 52.801 52.801 53.818 -1.017 RESID 92 (L): CB 44.210 44.210 46.263 -2.053 RESID 92 (L): H 9.011 9.011 9.279 -0.268 RESID 93 (H): N 121.481 121.481 121.980 -0.499 RESID 93 (H): HA 3.931 3.931 4.922 -0.991 RESID 93 (H): C 173.590 173.590 173.129 0.461 RESID 93 (H): CA 56.583 56.583 55.575 1.008 RESID 93 (H): CB 32.250 32.250 33.302 -1.052 RESID 93 (H): H 8.038 8.038 8.711 -0.673 RESID 94 (M): N 121.881 121.881 124.485 -2.604 RESID 94 (M): HA 3.866 3.866 3.602 0.264 RESID 94 (M): C 177.035 177.035 175.898 1.137 RESID 94 (M): CA 55.189 55.189 57.302 -2.113 RESID 94 (M): CB 33.993 33.993 33.749 0.244 RESID 94 (M): H 8.039 8.039 8.420 -0.381 RESID 95 (G): N 104.041 104.041 105.100 -1.059 RESID 95 (G): C 174.251 174.251 173.255 0.996 RESID 95 (G): CA 46.580 46.580 45.298 1.282 RESID 95 (G): H 5.666 5.666 7.425 -1.759 RESID 96 (T): N 114.114 114.114 119.021 -4.907 RESID 96 (T): HA 4.211 4.211 4.453 -0.242 RESID 96 (T): C 175.122 175.122 174.308 0.814 RESID 96 (T): CA 61.339 61.339 60.829 0.510 RESID 96 (T): CB 68.615 68.615 68.681 -0.066 RESID 96 (T): H 8.517 8.517 8.325 0.192 RESID 97 (D): N 121.892 121.892 123.418 -1.526 RESID 97 (D): HA 4.585 4.585 4.817 -0.232 RESID 97 (D): C 178.241 178.241 175.712 2.529 RESID 97 (D): CA 55.800 55.800 54.377 1.423 RESID 97 (D): CB 43.129 43.129 39.306 3.823 RESID 97 (D): H 7.563 7.563 8.362 -0.799 RESID 98 (R): N 127.508 127.508 119.584 7.924 RESID 98 (R): HA 4.392 4.392 4.425 -0.033 RESID 98 (R): C 176.724 176.724 177.337 -0.613 RESID 98 (R): CA 55.939 55.939 56.547 -0.608 RESID 98 (R): CB 30.291 30.291 29.209 1.081 RESID 98 (R): H 9.225 9.225 7.407 1.818 RESID 99 (T): N 116.384 116.384 117.544 -1.160 RESID 99 (T): HA 3.987 3.987 4.042 -0.055 RESID 99 (T): C 176.969 176.969 175.633 1.336 RESID 99 (T): CA 67.714 67.714 66.044 1.670 RESID 99 (T): CB 68.777 68.777 68.557 0.220 RESID 99 (T): H 8.382 8.382 8.035 0.347 RESID 100 (F): N 123.232 123.232 121.753 1.479 RESID 100 (F): HA 4.173 4.173 4.321 -0.148 RESID 100 (F): C 177.010 177.010 176.685 0.325 RESID 100 (F): CA 61.923 61.923 61.333 0.590 RESID 100 (F): CB 40.762 40.762 39.221 1.540 RESID 100 (F): H 7.998 7.998 7.780 0.218 RESID 101 (M): N 115.968 115.968 118.901 -2.933 RESID 101 (M): HA 3.975 3.975 3.963 0.012 RESID 101 (M): C 178.763 178.763 178.152 0.611 RESID 101 (M): CA 58.552 58.552 59.794 -1.242 RESID 101 (M): CB 32.593 32.593 32.244 0.349 RESID 101 (M): H 7.828 7.828 7.862 -0.034 RESID 102 (D): N 117.553 117.553 119.216 -1.663 RESID 102 (D): HA 4.522 4.522 4.358 0.164 RESID 102 (D): C 179.503 179.503 179.051 0.452 RESID 102 (D): CA 56.890 56.890 57.744 -0.854 RESID 102 (D): CB 39.926 39.926 40.563 -0.637 RESID 102 (D): H 8.828 8.828 8.172 0.656 RESID 103 (A): N 122.984 122.984 123.094 -0.110 RESID 103 (A): HA 3.986 3.986 4.017 -0.031 RESID 103 (A): C 178.782 178.782 178.500 0.282 RESID 103 (A): CA 55.094 55.094 54.568 0.527 RESID 103 (A): CB 18.563 18.563 18.216 0.347 RESID 103 (A): H 7.567 7.567 7.789 -0.222 RESID 104 (Y): N 112.159 112.159 114.825 -2.666 RESID 104 (Y): HA 4.224 4.224 4.591 -0.367 RESID 104 (Y): C 173.821 173.821 174.747 -0.926 RESID 104 (Y): CA 58.498 58.498 57.842 0.656 RESID 104 (Y): CB 38.393 38.393 38.505 -0.112 RESID 104 (Y): H 7.203 7.203 7.370 -0.167 RESID 105 (L): N 119.433 119.433 116.426 3.007 RESID 105 (L): HA 3.985 3.985 3.880 0.105 RESID 105 (L): C 176.721 176.721 175.891 0.830 RESID 105 (L): CA 55.785 55.785 55.413 0.372 RESID 105 (L): CB 38.443 38.443 39.456 -1.013 RESID 105 (L): H 7.582 7.582 7.489 0.093 RESID 106 (I): N 119.575 119.575 119.553 0.022 RESID 106 (I): HA 4.002 4.002 3.880 0.122 RESID 106 (I): C 175.459 175.459 174.944 0.515 RESID 106 (I): CA 62.043 62.043 62.896 -0.853 RESID 106 (I): CB 36.335 36.335 36.777 -0.442 RESID 106 (I): H 8.774 8.774 8.127 0.647 RESID 107 (N): N 126.514 126.514 125.934 0.580 RESID 107 (N): HA 4.863 4.863 4.765 0.098 RESID 107 (N): C 174.584 174.584 175.583 -0.999 RESID 107 (N): CA 53.112 53.112 53.530 -0.418 RESID 107 (N): CB 38.977 38.977 40.289 -1.312 RESID 107 (N): H 8.364 8.364 8.252 0.112 RESID 108 (G): N 108.469 108.469 110.065 -1.596 RESID 108 (G): C 171.245 171.245 174.163 -2.918 RESID 108 (G): CA 45.269 45.269 44.580 0.689 RESID 108 (G): H 7.678 7.678 8.138 -0.460 RESID 109 (I): N 112.817 112.817 121.051 -8.234 RESID 109 (I): HA 4.406 4.406 4.445 -0.039 RESID 109 (I): C 173.498 173.498 174.523 -1.025 RESID 109 (I): CA 58.384 58.384 57.796 0.588 RESID 109 (I): CB 40.322 40.322 38.166 2.156 RESID 109 (I): H 7.868 7.868 7.696 0.172 RESID 110 (P): HA 4.742 4.742 4.457 0.285 RESID 110 (P): C 175.715 175.715 175.534 0.181 RESID 110 (P): CA 62.277 62.277 62.063 0.214 RESID 110 (P): CB 36.368 36.368 32.984 3.384 RESID 111 (R): N 122.358 122.358 119.621 2.737 RESID 111 (R): HA 4.469 4.469 3.822 0.647 RESID 111 (R): C 171.541 171.541 174.485 -2.944 RESID 111 (R): CA 54.356 54.356 54.215 0.141 RESID 111 (R): CB 33.430 33.430 32.952 0.478 RESID 111 (R): H 7.732 7.732 8.366 -0.634 RESID 112 (F): N 125.103 125.103 119.798 5.305 RESID 112 (F): HA 5.773 5.773 4.922 0.851 RESID 112 (F): C 175.097 175.097 175.010 0.087 RESID 112 (F): CA 55.791 55.791 55.944 -0.153 RESID 112 (F): CB 40.928 40.928 39.971 0.957 RESID 112 (F): H 8.929 8.929 8.065 0.864 RESID 113 (I): N 123.778 123.778 122.286 1.492 RESID 113 (I): HA 4.543 4.543 5.001 -0.458 RESID 113 (I): C 173.197 173.197 173.931 -0.734 RESID 113 (I): CA 60.286 60.286 59.865 0.421 RESID 113 (I): CB 44.246 44.246 42.620 1.626 RESID 113 (I): H 8.873 8.873 8.811 0.062 RESID 114 (L): N 127.146 127.146 126.693 0.453 RESID 114 (L): HA 6.014 6.014 5.540 0.474 RESID 114 (L): C 175.080 175.080 174.557 0.523 RESID 114 (L): CA 53.401 53.401 53.314 0.087 RESID 114 (L): CB 47.370 47.370 46.373 0.997 RESID 114 (L): H 8.974 8.974 9.027 -0.053 RESID 115 (L): N 128.323 128.323 124.796 3.527 RESID 115 (L): HA 5.432 5.432 5.129 0.303 RESID 115 (L): C 176.660 176.660 175.762 0.898 RESID 115 (L): CA 53.077 53.077 53.790 -0.713 RESID 115 (L): CB 44.584 44.584 46.129 -1.545 RESID 115 (L): H 9.874 9.874 9.284 0.590 RESID 116 (D): N 119.834 119.834 122.376 -2.542 RESID 116 (D): HA 4.935 4.935 5.016 -0.081 RESID 116 (D): C 176.898 176.898 177.438 -0.540 RESID 116 (D): CA 52.305 52.305 53.822 -1.517 RESID 116 (D): CB 41.028 41.028 42.604 -1.576 RESID 116 (D): H 9.357 9.357 8.874 0.483 RESID 117 (R): N 113.356 113.356 120.209 -6.853 RESID 117 (R): HA 3.717 3.717 4.115 -0.398 RESID 117 (R): C 177.105 177.105 177.096 0.009 RESID 117 (R): CA 58.185 58.185 59.667 -1.482 RESID 117 (R): CB 30.437 30.437 29.941 0.496 RESID 117 (R): H 7.697 7.697 8.267 -0.570 RESID 118 (D): N 117.226 117.226 115.991 1.235 RESID 118 (D): HA 4.895 4.895 4.526 0.369 RESID 118 (D): C 176.657 176.657 176.670 -0.013 RESID 118 (D): CA 53.517 53.517 54.282 -0.765 RESID 118 (D): CB 42.556 42.556 40.648 1.908 RESID 118 (D): H 8.456 8.456 8.105 0.351 RESID 119 (G): N 109.074 109.074 108.148 0.926 RESID 119 (G): C 173.355 173.355 174.024 -0.669 RESID 119 (G): CA 46.256 46.256 45.539 0.717 RESID 119 (G): H 8.183 8.183 8.420 -0.237 RESID 120 (K): N 120.744 120.744 120.542 0.202 RESID 120 (K): HA 4.533 4.533 4.716 -0.183 RESID 120 (K): C 177.229 177.229 176.421 0.808 RESID 120 (K): CA 55.287 55.287 53.740 1.547 RESID 120 (K): CB 32.581 32.581 32.995 -0.414 RESID 120 (K): H 8.449 8.449 7.533 0.916 RESID 121 (I): N 121.221 121.221 127.812 -6.591 RESID 121 (I): HA 3.886 3.886 3.845 0.041 RESID 121 (I): C 177.819 177.819 176.416 1.403 RESID 121 (I): CA 63.915 63.915 63.611 0.304 RESID 121 (I): CB 39.390 39.390 37.304 2.086 RESID 121 (I): H 8.715 8.715 9.046 -0.331 RESID 122 (I): N 127.165 127.165 128.557 -1.392 RESID 122 (I): HA 4.341 4.341 4.320 0.021 RESID 122 (I): C 176.978 176.978 176.734 0.244 RESID 122 (I): CA 63.719 63.719 61.915 1.804 RESID 122 (I): CB 38.652 38.652 38.569 0.083 RESID 122 (I): H 8.974 8.974 8.786 0.188 RESID 123 (S): N 111.227 111.227 115.193 -3.966 RESID 123 (S): HA 4.738 4.738 4.766 -0.028 RESID 123 (S): C 174.184 174.184 173.679 0.505 RESID 123 (S): CA 57.383 57.383 56.867 0.515 RESID 123 (S): CB 65.326 65.326 64.657 0.669 RESID 123 (S): H 7.850 7.850 8.316 -0.466 RESID 124 (A): N 131.373 131.373 127.290 4.083 RESID 124 (A): HA 4.485 4.485 4.301 0.184 RESID 124 (A): C 175.147 175.147 176.438 -1.291 RESID 124 (A): CA 53.035 53.035 53.364 -0.329 RESID 124 (A): CB 18.662 18.662 19.169 -0.507 RESID 124 (A): H 9.384 9.384 8.766 0.618 RESID 125 (N): N 119.476 119.476 115.386 4.090 RESID 125 (N): HA 5.056 5.056 4.807 0.249 RESID 125 (N): C 173.593 173.593 174.158 -0.565 RESID 125 (N): CA 52.352 52.352 52.136 0.216 RESID 125 (N): CB 38.304 38.304 38.825 -0.520 RESID 125 (N): H 8.191 8.191 7.925 0.266 RESID 126 (M): N 122.705 122.705 122.313 0.392 RESID 126 (M): HA 4.585 4.585 4.922 -0.337 RESID 126 (M): C 175.215 175.215 175.809 -0.594 RESID 126 (M): CA 53.849 53.849 53.923 -0.074 RESID 126 (M): CB 31.312 31.312 34.294 -2.982 RESID 126 (M): H 8.376 8.376 9.050 -0.674 RESID 127 (T): N 111.016 111.016 111.245 -0.229 RESID 127 (T): HA 4.291 4.291 4.455 -0.164 RESID 127 (T): C 174.574 174.574 173.426 1.148 RESID 127 (T): CA 62.085 62.085 59.666 2.419 RESID 127 (T): CB 69.733 69.733 70.470 -0.737 RESID 127 (T): H 7.714 7.714 8.213 -0.499 RESID 128 (R): N 118.722 118.722 121.855 -3.133 RESID 128 (R): HA 3.308 3.308 4.026 -0.718 RESID 128 (R): C 176.978 176.978 175.878 1.100 RESID 128 (R): CA 54.727 54.727 55.817 -1.090 RESID 128 (R): CB 29.598 29.598 28.197 1.401 RESID 128 (R): H 8.658 8.658 7.561 1.097 RESID 129 (P): HA 3.933 3.933 4.243 -0.310 RESID 129 (P): C 175.794 175.794 177.223 -1.429 RESID 129 (P): CA 66.549 66.549 65.388 1.161 RESID 129 (P): CB 31.677 31.677 31.692 -0.014 RESID 130 (S): N 108.696 108.696 111.178 -2.482 RESID 130 (S): HA 3.988 3.988 4.325 -0.337 RESID 130 (S): C 174.445 174.445 174.242 0.203 RESID 130 (S): CA 58.911 58.911 59.934 -1.023 RESID 130 (S): CB 62.680 62.680 63.285 -0.605 RESID 130 (S): H 8.375 8.375 8.642 -0.267 RESID 131 (D): N 126.377 126.377 122.218 4.159 RESID 131 (D): HA 4.872 4.872 4.883 -0.011 RESID 131 (D): C 176.879 176.879 175.363 1.516 RESID 131 (D): CA 51.195 51.195 51.201 -0.006 RESID 131 (D): CB 42.816 42.816 42.057 0.759 RESID 131 (D): H 7.514 7.514 7.590 -0.076 RESID 132 (P): HA 4.392 4.392 4.117 0.275 RESID 132 (P): C 178.097 178.097 178.005 0.092 RESID 132 (P): CA 65.079 65.079 64.693 0.386 RESID 132 (P): CB 32.409 32.409 32.164 0.245 RESID 133 (K): N 116.306 116.306 116.495 -0.189 RESID 133 (K): HA 3.958 3.958 3.947 0.011 RESID 133 (K): C 179.532 179.532 178.802 0.730 RESID 133 (K): CA 58.521 58.521 59.251 -0.730 RESID 133 (K): CB 32.191 32.191 31.992 0.199 RESID 133 (K): H 8.842 8.842 8.709 0.133 RESID 134 (T): N 120.833 120.833 116.357 4.476 RESID 134 (T): HA 3.147 3.147 3.660 -0.513 RESID 134 (T): C 173.356 173.356 175.031 -1.675 RESID 134 (T): CA 66.383 66.383 66.040 0.343 RESID 134 (T): CB 66.847 66.847 68.283 -1.436 RESID 134 (T): H 8.292 8.292 7.460 0.832 RESID 135 (A): N 121.720 121.720 123.010 -1.290 RESID 135 (A): HA 3.583 3.583 3.149 0.434 RESID 135 (A): C 178.902 178.902 179.335 -0.433 RESID 135 (A): CA 54.999 54.999 54.640 0.359 RESID 135 (A): CB 17.775 17.775 17.846 -0.071 RESID 135 (A): H 7.030 7.030 7.306 -0.276 RESID 136 (E): N 114.623 114.623 117.635 -3.012 RESID 136 (E): HA 3.922 3.922 3.750 0.172 RESID 136 (E): C 179.199 179.199 178.785 0.414 RESID 136 (E): CA 59.837 59.837 59.416 0.421 RESID 136 (E): CB 29.786 29.786 29.099 0.687 RESID 136 (E): H 7.216 7.216 8.190 -0.974 RESID 137 (K): N 120.789 120.789 119.632 1.157 RESID 137 (K): HA 4.204 4.204 4.057 0.147 RESID 137 (K): C 178.834 178.834 178.790 0.044 RESID 137 (K): CA 57.343 57.343 58.867 -1.524 RESID 137 (K): CB 30.463 30.463 31.953 -1.490 RESID 137 (K): H 7.681 7.681 7.300 0.381 RESID 138 (F): N 118.373 118.373 118.559 -0.186 RESID 138 (F): HA 4.033 4.033 4.121 -0.088 RESID 138 (F): C 178.027 178.027 177.897 0.130 RESID 138 (F): CA 57.507 57.507 58.947 -1.440 RESID 138 (F): CB 35.889 35.889 37.329 -1.440 RESID 138 (F): H 8.059 8.059 7.264 0.795 RESID 139 (N): N 117.611 117.611 117.779 -0.168 RESID 139 (N): HA 4.404 4.404 4.438 -0.034 RESID 139 (N): C 178.190 178.190 177.694 0.496 RESID 139 (N): CA 56.224 56.224 56.250 -0.026 RESID 139 (N): CB 36.734 36.734 37.734 -1.000 RESID 139 (N): H 8.683 8.683 8.378 0.305 RESID 140 (E): N 121.432 121.432 121.274 0.158 RESID 140 (E): HA 4.005 4.005 3.994 0.011 RESID 140 (E): C 179.751 179.751 179.019 0.732 RESID 140 (E): CA 59.310 59.310 59.482 -0.172 RESID 140 (E): CB 30.055 30.055 29.634 0.421 RESID 140 (E): H 7.868 7.868 7.988 -0.120 RESID 141 (L): N 119.968 119.968 118.572 1.396 RESID 141 (L): HA 4.016 4.016 3.902 0.114 RESID 141 (L): C 179.293 179.293 179.546 -0.253 RESID 141 (L): CA 57.436 57.436 57.420 0.016 RESID 141 (L): CB 41.183 41.183 41.805 -0.622 RESID 141 (L): H 8.303 8.303 7.985 0.318 RESID 142 (L): N 115.040 115.040 116.115 -1.075 RESID 142 (L): HA 4.384 4.384 4.177 0.207 RESID 142 (L): C 178.002 178.002 177.642 0.360 RESID 142 (L): CA 55.279 55.279 55.708 -0.429 RESID 142 (L): CB 42.646 42.646 42.162 0.484 RESID 142 (L): H 8.230 8.230 7.984 0.246 RESID 143 (G): N 108.977 108.977 106.920 2.057 RESID 143 (G): C 175.216 175.216 174.973 0.243 RESID 143 (G): CA 46.741 46.741 45.610 1.131 RESID 143 (G): H 7.762 7.762 7.682 0.080 RESID 144 (L): N 119.660 119.660 120.889 -1.229 RESID 144 (L): HA 4.488 4.488 4.531 -0.043 RESID 144 (L): C 177.375 177.375 176.396 0.979 RESID 144 (L): CA 54.525 54.525 53.985 0.540 RESID 144 (L): CB 42.773 42.773 42.167 0.606 RESID 144 (L): H 8.241 8.241 8.193 0.048 RESID 145 (E): N 119.959 119.959 119.201 0.758 RESID 145 (E): HA 4.241 4.241 4.116 0.125 RESID 145 (E): C 177.075 177.075 177.503 -0.428 RESID 145 (E): CA 56.799 56.799 58.169 -1.370 RESID 145 (E): CB 30.168 30.168 29.866 0.301 RESID 145 (E): H 8.410 8.410 7.945 0.465 RESID 146 (G): N 109.412 109.412 113.579 -4.167 RESID 146 (G): C 174.276 174.276 175.037 -0.761 RESID 146 (G): CA 45.445 45.445 45.007 0.438 RESID 146 (G): H 8.422 8.422 8.923 -0.501 RESID 151 (H): HA 4.656 4.656 4.602 0.054 RESID 151 (H): C 173.990 173.990 174.413 -0.423 RESID 151 (H): CA 56.044 56.044 56.151 -0.107 RESID 151 (H): CB 30.076 30.076 30.429 -0.353 N HA C CA CB H RESID 3 (L): ----- -0.207 0.171 1.012 1.837 ----- RESID 4 (R): -1.629 0.244 0.009 -2.120 0.682 0.274 RESID 5 (S): 5.573 -0.113 0.160 0.639 0.781 0.271 RESID 6 (G): 0.698 ----- 0.740 -0.385 ----- 0.458 RESID 7 (N): -0.177 -0.218 1.038 0.253 -1.953 0.096 RESID 8 (P): ----- -0.087 0.640 0.359 -0.053 ----- RESID 9 (S): -0.706 -0.232 0.113 1.331 -0.572 -0.039 RESID 10 (A): 1.065 -0.492 1.064 1.044 1.784 -0.488 RESID 11 (A): -4.121 -0.476 0.666 1.050 -1.062 -0.049 RESID 12 (S): -2.510 0.314 -0.465 -1.202 0.670 -0.814 RESID 13 (F): -1.566 0.186 -0.391 0.289 1.167 -0.319 RESID 14 (S): 3.016 0.170 -0.191 -0.137 -0.462 -0.420 RESID 15 (Y): -1.709 0.328 -0.412 -0.490 1.162 -0.454 RESID 16 (P): ----- 0.283 -0.161 -0.443 0.739 ----- RESID 17 (D): -5.570 0.944 2.733 -2.568 -0.007 -0.351 RESID 18 (I): -3.405 0.599 -0.762 -0.938 0.918 -0.227 RESID 19 (N): 1.954 0.378 0.264 -0.558 0.246 -0.219 RESID 20 (G): 1.364 ----- 1.088 0.849 ----- 0.150 RESID 21 (K): 3.485 -0.184 0.703 1.004 -0.656 1.022 RESID 22 (T): -3.141 -0.164 0.319 0.503 0.894 -0.085 RESID 23 (V): 2.202 -0.221 -0.020 1.635 -1.595 0.640 RESID 24 (S): 2.500 0.244 2.501 -0.880 -0.503 -0.762 RESID 25 (L): 4.620 -0.713 2.951 4.712 -0.658 -0.738 RESID 26 (A): -2.794 -0.380 1.221 0.774 -1.206 0.667 RESID 27 (D): -1.666 0.062 -0.449 0.716 0.154 -0.219 RESID 28 (L): -0.971 0.153 -1.015 -0.220 0.249 -0.332 RESID 29 (K): -0.999 -0.221 -0.218 1.380 0.364 -0.314 RESID 30 (G): 5.679 ----- 0.060 -1.035 ----- 1.138 RESID 31 (K): -2.397 -0.258 -2.611 0.722 2.326 -0.265 RESID 32 (Y): -2.522 -0.427 -0.727 0.341 -0.092 -1.139 RESID 33 (I): -1.792 0.308 -0.119 0.391 1.238 -0.378 RESID 34 (Y): 0.801 0.257 0.511 0.442 -0.461 -0.483 RESID 35 (I): -1.427 0.169 0.073 -0.116 1.914 0.704 RESID 36 (D): -2.782 -0.788 -1.158 -0.184 -2.542 0.378 RESID 37 (V): 7.667 0.027 -0.575 0.610 -1.009 0.552 RESID 38 (W): -2.898 -0.361 -1.925 1.672 1.574 -0.137 RESID 39 (A): -9.179 -0.642 2.121 0.978 0.755 -1.207 RESID 40 (T): -1.497 -0.385 1.232 3.153 0.764 0.867 RESID 41 (W): -6.287 -0.109 0.644 -0.539 1.690 -1.050 RESID 42 (C): 7.087 0.013 1.763 3.091 -4.006 -0.008 RESID 43 (G): 14.154 ----- ----- 3.075 ----- 0.900 RESID 44 (P): ----- 0.153 1.448 0.625 1.065 ----- RESID 45 (C): -1.944 0.141 1.888 1.803 0.956 -0.808 RESID 46 (R): 0.703 -0.196 2.929 2.195 0.083 0.318 RESID 47 (G): -2.176 ----- -0.125 0.812 ----- 0.484 RESID 48 (E): -4.495 -0.016 -1.790 -0.380 1.780 -0.731 RESID 49 (L): -2.733 0.048 0.441 -0.944 -0.413 -0.553 RESID 50 (P): ----- 0.009 1.586 0.544 0.023 ----- RESID 51 (A): 0.379 -0.106 0.708 0.002 0.141 -0.223 RESID 52 (L): 1.531 0.062 -0.530 0.136 0.350 -0.559 RESID 53 (K): 1.030 0.024 0.024 0.883 0.623 0.693 RESID 54 (E): -2.467 0.018 0.095 0.185 0.100 -0.190 RESID 55 (L): 0.478 0.032 -0.115 0.063 1.214 -0.051 RESID 56 (E): -1.530 0.055 0.783 -0.785 -2.421 0.050 RESID 57 (E): 0.718 0.049 1.045 0.435 0.544 -0.449 RESID 58 (K): 2.350 -0.039 -0.304 0.259 -0.050 0.790 RESID 59 (Y): -2.736 -0.260 0.339 2.433 -1.106 -0.376 RESID 60 (A): 3.769 0.096 1.111 0.888 -0.141 -0.366 RESID 61 (G): 0.656 ----- -0.366 -0.436 ----- 0.024 RESID 62 (K): -3.194 0.578 1.767 -3.746 1.068 0.218 RESID 63 (D): 9.202 -0.189 -0.366 1.375 -4.042 0.346 RESID 64 (I): 2.777 0.047 1.198 0.757 1.387 1.082 RESID 65 (H): 0.357 0.129 0.396 0.771 2.614 0.326 RESID 66 (F): -1.140 0.297 0.685 -0.157 0.302 0.074 RESID 67 (V): 0.874 -0.060 -1.082 0.184 2.043 -0.484 RESID 68 (S): 0.709 0.191 -0.100 -0.590 1.194 0.517 RESID 69 (L): -0.278 -1.125 -0.895 -1.035 -2.341 0.080 RESID 70 (S): -4.835 -0.287 1.213 -0.623 -0.558 -0.916 RESID 71 (C): -2.737 0.577 -0.232 -2.924 0.708 -0.500 RESID 72 (D): -0.249 -0.265 0.631 0.944 0.738 0.906 RESID 73 (K): ----- 0.083 0.362 -0.418 -0.127 ----- RESID 74 (N): 0.381 0.220 -0.843 -0.916 0.987 0.611 RESID 75 (K): 3.393 -0.314 0.034 -0.031 0.977 0.403 RESID 76 (K): -1.363 -0.075 0.184 -1.212 -0.332 -0.396 RESID 77 (A): 0.661 -0.008 1.884 0.120 -0.291 -0.934 RESID 78 (W): -0.644 -0.158 -1.476 2.593 -2.664 -0.801 RESID 79 (E): -0.728 -0.556 0.797 -1.203 1.025 0.388 RESID 80 (N): -1.699 -0.082 -0.919 0.191 0.134 0.665 RESID 81 (M): -1.866 -0.157 0.292 2.484 0.038 -0.116 RESID 82 (V): -1.021 -0.111 2.062 0.770 0.578 -0.012 RESID 83 (T): -4.920 0.014 1.361 -1.178 0.480 -0.047 RESID 84 (K): 2.771 -0.103 0.859 1.595 -0.196 0.936 RESID 85 (D): -0.848 0.030 0.049 0.360 -1.241 -0.051 RESID 86 (Q): 2.612 0.053 0.582 -0.413 0.073 0.040 RESID 87 (L): -2.774 -0.218 2.120 0.908 0.113 -0.161 RESID 88 (K): -0.046 -0.395 0.616 1.175 -1.812 0.689 RESID 89 (G): 2.480 ----- 0.460 0.928 ----- 0.237 RESID 90 (I): -1.549 0.145 1.061 0.924 0.285 0.600 RESID 91 (Q): 3.056 -0.046 0.336 0.912 -2.556 0.318 RESID 92 (L): -2.970 0.613 1.608 -1.017 -2.053 -0.268 RESID 93 (H): -0.499 -0.991 0.461 1.008 -1.052 -0.673 RESID 94 (M): -2.604 0.264 1.137 -2.113 0.244 -0.381 RESID 95 (G): -1.059 ----- 0.996 1.282 ----- -1.759 RESID 96 (T): -4.907 -0.242 0.814 0.510 -0.066 0.192 RESID 97 (D): -1.526 -0.232 2.529 1.423 3.823 -0.799 RESID 98 (R): 7.924 -0.033 -0.613 -0.608 1.081 1.818 RESID 99 (T): -1.160 -0.055 1.336 1.670 0.220 0.347 RESID 100 (F): 1.479 -0.148 0.325 0.590 1.540 0.218 RESID 101 (M): -2.933 0.012 0.611 -1.242 0.349 -0.034 RESID 102 (D): -1.663 0.164 0.452 -0.854 -0.637 0.656 RESID 103 (A): -0.110 -0.031 0.282 0.527 0.347 -0.222 RESID 104 (Y): -2.666 -0.367 -0.926 0.656 -0.112 -0.167 RESID 105 (L): 3.007 0.105 0.830 0.372 -1.013 0.093 RESID 106 (I): 0.022 0.122 0.515 -0.853 -0.442 0.647 RESID 107 (N): 0.580 0.098 -0.999 -0.418 -1.312 0.112 RESID 108 (G): -1.596 ----- -2.918 0.689 ----- -0.460 RESID 109 (I): -8.234 -0.039 -1.025 0.588 2.156 0.172 RESID 110 (P): ----- 0.285 0.181 0.214 3.384 ----- RESID 111 (R): 2.737 0.647 -2.944 0.141 0.478 -0.634 RESID 112 (F): 5.305 0.851 0.087 -0.153 0.957 0.864 RESID 113 (I): 1.492 -0.458 -0.734 0.421 1.626 0.062 RESID 114 (L): 0.453 0.474 0.523 0.087 0.997 -0.053 RESID 115 (L): 3.527 0.303 0.898 -0.713 -1.545 0.590 RESID 116 (D): -2.542 -0.081 -0.540 -1.517 -1.576 0.483 RESID 117 (R): -6.853 -0.398 0.009 -1.482 0.496 -0.570 RESID 118 (D): 1.235 0.369 -0.013 -0.765 1.908 0.351 RESID 119 (G): 0.926 ----- -0.669 0.717 ----- -0.237 RESID 120 (K): 0.202 -0.183 0.808 1.547 -0.414 0.916 RESID 121 (I): -6.591 0.041 1.403 0.304 2.086 -0.331 RESID 122 (I): -1.392 0.021 0.244 1.804 0.083 0.188 RESID 123 (S): -3.966 -0.028 0.505 0.515 0.669 -0.466 RESID 124 (A): 4.083 0.184 -1.291 -0.329 -0.507 0.618 RESID 125 (N): 4.090 0.249 -0.565 0.216 -0.520 0.266 RESID 126 (M): 0.392 -0.337 -0.594 -0.074 -2.982 -0.674 RESID 127 (T): -0.229 -0.164 1.148 2.419 -0.737 -0.499 RESID 128 (R): -3.133 -0.718 1.100 -1.090 1.401 1.097 RESID 129 (P): ----- -0.310 -1.429 1.161 -0.014 ----- RESID 130 (S): -2.482 -0.337 0.203 -1.023 -0.605 -0.267 RESID 131 (D): 4.159 -0.011 1.516 -0.006 0.759 -0.076 RESID 132 (P): ----- 0.275 0.092 0.386 0.245 ----- RESID 133 (K): -0.189 0.011 0.730 -0.730 0.199 0.133 RESID 134 (T): 4.476 -0.513 -1.675 0.343 -1.436 0.832 RESID 135 (A): -1.290 0.434 -0.433 0.359 -0.071 -0.276 RESID 136 (E): -3.012 0.172 0.414 0.421 0.687 -0.974 RESID 137 (K): 1.157 0.147 0.044 -1.524 -1.490 0.381 RESID 138 (F): -0.186 -0.088 0.130 -1.440 -1.440 0.795 RESID 139 (N): -0.168 -0.034 0.496 -0.026 -1.000 0.305 RESID 140 (E): 0.158 0.011 0.732 -0.172 0.421 -0.120 RESID 141 (L): 1.396 0.114 -0.253 0.016 -0.622 0.318 RESID 142 (L): -1.075 0.207 0.360 -0.429 0.484 0.246 RESID 143 (G): 2.057 ----- 0.243 1.131 ----- 0.080 RESID 144 (L): -1.229 -0.043 0.979 0.540 0.606 0.048 RESID 145 (E): 0.758 0.125 -0.428 -1.370 0.301 0.465 RESID 146 (G): -4.167 ----- -0.761 0.438 ----- -0.501 RESID 151 (H): ----- 0.054 -0.423 -0.107 -0.353 ----- DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 135 Average Difference: 0.191 +/- 3.332 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 158 Average Difference: -0.018 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.077 ppm Count: 144 Average Difference: -0.273 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 146 Average Difference: -0.221 +/- 1.191 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 134 Average Difference: -0.085 +/- 1.298 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 135 Average Difference: -0.019 +/- 0.573 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.714 -0.593 RESID 2 (S): CA 57.293 57.293 58.299 -1.006 RESID 2 (S): CB 63.545 63.545 63.587 -0.042 RESID 3 (L): HA 4.432 4.432 4.457 -0.025 RESID 3 (L): C 177.383 177.383 176.527 0.856 RESID 3 (L): CA 55.575 55.575 56.264 -0.689 RESID 3 (L): CB 42.584 42.584 42.155 0.429 RESID 4 (R): N 122.080 122.080 120.735 1.345 RESID 4 (R): HA 4.384 4.384 4.325 0.059 RESID 4 (R): C 176.410 176.410 176.065 0.345 RESID 4 (R): CA 56.269 56.269 55.728 0.541 RESID 4 (R): CB 30.842 30.842 30.315 0.527 RESID 4 (R): H 8.410 8.410 8.360 0.050 RESID 5 (S): N 117.023 117.023 118.714 -1.691 RESID 5 (S): HA 4.423 4.423 4.558 -0.135 RESID 5 (S): C 175.039 175.039 175.024 0.015 RESID 5 (S): CA 58.605 58.605 58.816 -0.211 RESID 5 (S): CB 64.044 64.044 62.817 1.227 RESID 5 (S): H 8.292 8.292 8.320 -0.028 RESID 6 (G): N 110.718 110.718 116.446 -5.728 RESID 6 (G): C 173.654 173.654 173.267 0.387 RESID 6 (G): CA 45.273 45.273 44.823 0.450 RESID 6 (G): H 8.446 8.446 8.482 -0.036 RESID 7 (N): N 119.287 119.287 120.981 -1.694 RESID 7 (N): HA 5.024 5.024 5.154 -0.130 RESID 7 (N): C 173.672 173.672 173.032 0.640 RESID 7 (N): CA 51.357 51.357 50.978 0.379 RESID 7 (N): CB 38.927 38.927 41.044 -2.117 RESID 7 (N): H 8.273 8.273 8.373 -0.100 RESID 8 (P): HA 4.447 4.447 4.705 -0.258 RESID 8 (P): C 176.899 176.899 175.908 0.991 RESID 8 (P): CA 63.429 63.429 62.948 0.481 RESID 8 (P): CB 32.216 32.216 31.439 0.777 RESID 9 (S): N 115.642 115.642 121.551 -5.909 RESID 9 (S): HA 4.415 4.415 4.568 -0.153 RESID 9 (S): C 174.714 174.714 174.968 -0.254 RESID 9 (S): CA 58.488 58.488 58.927 -0.439 RESID 9 (S): CB 64.048 64.048 62.607 1.441 RESID 9 (S): H 8.336 8.336 8.254 0.082 RESID 10 (A): N 126.808 126.808 129.728 -2.920 RESID 10 (A): HA 4.262 4.262 4.481 -0.219 RESID 10 (A): C 177.233 177.233 176.829 0.404 RESID 10 (A): CA 53.230 53.230 54.636 -1.406 RESID 10 (A): CB 19.187 19.187 17.916 1.271 RESID 10 (A): H 8.137 8.137 9.185 -1.048 RESID 11 (A): N 120.449 120.449 122.784 -2.335 RESID 11 (A): HA 4.261 4.261 4.341 -0.080 RESID 11 (A): C 177.469 177.469 177.016 0.453 RESID 11 (A): CA 52.475 52.475 51.764 0.711 RESID 11 (A): CB 19.485 19.485 17.940 1.545 RESID 11 (A): H 7.851 7.851 7.882 -0.031 RESID 12 (S): N 114.186 114.186 115.210 -1.024 RESID 12 (S): HA 4.312 4.312 3.984 0.328 RESID 12 (S): C 173.593 173.593 173.668 -0.075 RESID 12 (S): CA 58.099 58.099 58.995 -0.896 RESID 12 (S): CB 63.320 63.320 61.186 2.134 RESID 12 (S): H 7.990 7.990 8.385 -0.395 RESID 13 (F): N 118.092 118.092 117.412 0.680 RESID 13 (F): HA 4.780 4.780 4.527 0.253 RESID 13 (F): C 174.220 174.220 174.582 -0.362 RESID 13 (F): CA 56.717 56.717 57.703 -0.986 RESID 13 (F): CB 41.151 41.151 39.753 1.398 RESID 13 (F): H 7.147 7.147 7.435 -0.288 RESID 14 (S): N 116.456 116.456 114.529 1.927 RESID 14 (S): HA 5.162 5.162 4.737 0.425 RESID 14 (S): C 172.626 172.626 172.802 -0.176 RESID 14 (S): CA 57.390 57.390 57.364 0.026 RESID 14 (S): CB 64.518 64.518 65.856 -1.338 RESID 14 (S): H 7.616 7.616 8.177 -0.561 RESID 15 (Y): N 122.384 122.384 121.455 0.929 RESID 15 (Y): HA 5.206 5.206 4.829 0.377 RESID 15 (Y): C 172.543 172.543 173.394 -0.851 RESID 15 (Y): CA 55.946 55.946 56.739 -0.793 RESID 15 (Y): CB 43.227 43.227 42.312 0.915 RESID 15 (Y): H 8.558 8.558 9.172 -0.614 RESID 16 (P): HA 5.109 5.109 4.789 0.320 RESID 16 (P): C 176.475 176.475 176.608 -0.133 RESID 16 (P): CA 61.981 61.981 62.474 -0.493 RESID 16 (P): CB 32.662 32.662 32.032 0.630 RESID 17 (D): N 119.834 119.834 125.377 -5.543 RESID 17 (D): HA 5.739 5.739 4.940 0.799 RESID 17 (D): C 180.740 180.740 178.328 2.412 RESID 17 (D): CA 51.717 51.717 53.323 -1.606 RESID 17 (D): CB 42.561 42.561 43.113 -0.552 RESID 17 (D): H 8.643 8.643 8.852 -0.209 RESID 18 (I): N 118.340 118.340 123.398 -5.058 RESID 18 (I): HA 4.451 4.451 3.800 0.651 RESID 18 (I): C 175.742 175.742 177.010 -1.268 RESID 18 (I): CA 61.894 61.894 64.700 -2.806 RESID 18 (I): CB 39.240 39.240 38.255 0.985 RESID 18 (I): H 8.450 8.450 8.129 0.321 RESID 19 (N): N 119.377 119.377 117.531 1.846 RESID 19 (N): HA 5.015 5.015 4.531 0.484 RESID 19 (N): C 175.892 175.892 176.098 -0.206 RESID 19 (N): CA 53.307 53.307 54.993 -1.686 RESID 19 (N): CB 39.825 39.825 38.793 1.032 RESID 19 (N): H 8.376 8.376 8.519 -0.143 RESID 20 (G): N 109.535 109.535 107.693 1.842 RESID 20 (G): C 174.285 174.285 173.198 1.087 RESID 20 (G): CA 45.793 45.793 44.879 0.914 RESID 20 (G): H 8.539 8.539 8.482 0.057 RESID 21 (K): N 124.675 124.675 121.062 3.613 RESID 21 (K): HA 4.443 4.443 4.623 -0.180 RESID 21 (K): C 176.537 176.537 175.708 0.829 RESID 21 (K): CA 55.444 55.444 54.504 0.940 RESID 21 (K): CB 32.754 32.754 33.838 -1.084 RESID 21 (K): H 8.608 8.608 7.521 1.087 RESID 22 (T): N 120.666 120.666 124.097 -3.431 RESID 22 (T): HA 4.087 4.087 4.230 -0.143 RESID 22 (T): C 174.431 174.431 174.021 0.410 RESID 22 (T): CA 64.292 64.292 64.053 0.239 RESID 22 (T): CB 69.069 69.069 68.354 0.715 RESID 22 (T): H 8.595 8.595 8.885 -0.290 RESID 23 (V): N 131.207 131.207 130.583 0.624 RESID 23 (V): HA 4.192 4.192 4.173 0.019 RESID 23 (V): C 174.244 174.244 174.858 -0.614 RESID 23 (V): CA 62.456 62.456 61.809 0.647 RESID 23 (V): CB 33.791 33.791 32.724 1.067 RESID 23 (V): H 8.937 8.937 8.720 0.217 RESID 24 (S): N 120.787 120.787 122.935 -2.148 RESID 24 (S): HA 5.407 5.407 5.046 0.361 RESID 24 (S): C 176.169 176.169 175.565 0.604 RESID 24 (S): CA 55.135 55.135 56.246 -1.111 RESID 24 (S): CB 65.646 65.646 65.022 0.624 RESID 24 (S): H 8.554 8.554 8.552 0.002 RESID 25 (L): N 124.332 124.332 124.014 0.318 RESID 25 (L): HA 3.687 3.687 3.679 0.008 RESID 25 (L): C 179.364 179.364 177.417 1.947 RESID 25 (L): CA 58.217 58.217 57.582 0.635 RESID 25 (L): CB 40.538 40.538 41.257 -0.719 RESID 25 (L): H 7.811 7.811 8.339 -0.528 RESID 26 (A): N 119.799 119.799 116.602 3.197 RESID 26 (A): HA 3.993 3.993 4.184 -0.191 RESID 26 (A): C 179.719 179.719 177.042 2.677 RESID 26 (A): CA 54.663 54.663 52.395 2.268 RESID 26 (A): CB 18.323 18.323 18.334 -0.011 RESID 26 (A): H 8.099 8.099 8.112 -0.013 RESID 27 (D): N 116.553 116.553 119.067 -2.514 RESID 27 (D): HA 4.473 4.473 4.537 -0.064 RESID 27 (D): C 176.915 176.915 177.019 -0.104 RESID 27 (D): CA 56.251 56.251 55.419 0.832 RESID 27 (D): CB 40.788 40.788 41.808 -1.020 RESID 27 (D): H 7.572 7.572 7.959 -0.387 RESID 28 (L): N 118.950 118.950 114.070 4.880 RESID 28 (L): HA 4.233 4.233 4.554 -0.321 RESID 28 (L): C 175.542 175.542 175.988 -0.446 RESID 28 (L): CA 53.706 53.706 53.723 -0.017 RESID 28 (L): CB 41.049 41.049 42.359 -1.310 RESID 28 (L): H 7.363 7.363 7.239 0.124 RESID 29 (K): N 118.429 118.429 121.515 -3.086 RESID 29 (K): HA 4.352 4.352 4.063 0.289 RESID 29 (K): C 178.063 178.063 177.674 0.389 RESID 29 (K): CA 57.777 57.777 57.458 0.319 RESID 29 (K): CB 33.440 33.440 32.663 0.777 RESID 29 (K): H 6.780 6.780 7.401 -0.621 RESID 30 (G): N 112.426 112.426 113.789 -1.363 RESID 30 (G): C 173.801 173.801 173.360 0.441 RESID 30 (G): CA 44.611 44.611 45.046 -0.435 RESID 30 (G): H 9.398 9.398 9.006 0.392 RESID 31 (K): N 119.295 119.295 120.384 -1.089 RESID 31 (K): HA 4.152 4.152 4.539 -0.387 RESID 31 (K): C 173.862 173.862 176.534 -2.672 RESID 31 (K): CA 55.188 55.188 53.335 1.853 RESID 31 (K): CB 36.968 36.968 34.349 2.619 RESID 31 (K): H 7.496 7.496 7.213 0.283 RESID 32 (Y): N 116.984 116.984 121.974 -4.990 RESID 32 (Y): HA 4.157 4.157 4.418 -0.261 RESID 32 (Y): C 175.226 175.226 175.334 -0.108 RESID 32 (Y): CA 60.590 60.590 59.170 1.420 RESID 32 (Y): CB 39.121 39.121 38.093 1.028 RESID 32 (Y): H 7.521 7.521 8.952 -1.431 RESID 33 (I): N 118.052 118.052 125.034 -6.982 RESID 33 (I): HA 4.907 4.907 4.156 0.751 RESID 33 (I): C 174.308 174.308 174.751 -0.443 RESID 33 (I): CA 60.702 60.702 58.932 1.770 RESID 33 (I): CB 41.616 41.616 37.203 4.413 RESID 33 (I): H 8.467 8.467 8.346 0.121 RESID 34 (Y): N 130.242 130.242 130.091 0.151 RESID 34 (Y): HA 5.526 5.526 5.057 0.469 RESID 34 (Y): C 174.245 174.245 174.028 0.217 RESID 34 (Y): CA 56.158 56.158 56.071 0.087 RESID 34 (Y): CB 40.133 40.133 40.159 -0.026 RESID 34 (Y): H 8.905 8.905 9.192 -0.287 RESID 35 (I): N 128.697 128.697 129.927 -1.230 RESID 35 (I): HA 5.342 5.342 5.137 0.205 RESID 35 (I): C 174.520 174.520 174.606 -0.086 RESID 35 (I): CA 59.749 59.749 60.252 -0.503 RESID 35 (I): CB 40.899 40.899 39.506 1.393 RESID 35 (I): H 9.445 9.445 8.537 0.908 RESID 36 (D): N 123.675 123.675 125.142 -1.467 RESID 36 (D): HA 4.848 4.848 5.999 -1.151 RESID 36 (D): C 174.385 174.385 175.484 -1.099 RESID 36 (D): CA 51.294 51.294 51.467 -0.173 RESID 36 (D): CB 41.778 41.778 44.908 -3.131 RESID 36 (D): H 8.875 8.875 8.806 0.069 RESID 37 (V): N 127.159 127.159 118.781 8.378 RESID 37 (V): HA 4.959 4.959 4.708 0.251 RESID 37 (V): C 175.046 175.046 175.638 -0.592 RESID 37 (V): CA 62.245 62.245 61.063 1.182 RESID 37 (V): CB 31.807 31.807 33.459 -1.652 RESID 37 (V): H 8.603 8.603 8.007 0.596 RESID 38 (W): N 124.161 124.161 125.290 -1.129 RESID 38 (W): HA 5.237 5.237 5.158 0.079 RESID 38 (W): C 171.995 171.995 173.757 -1.762 RESID 38 (W): CA 55.207 55.207 53.723 1.484 RESID 38 (W): CB 33.187 33.187 31.201 1.986 RESID 38 (W): H 8.562 8.562 8.300 0.262 RESID 39 (A): N 116.252 116.252 123.578 -7.326 RESID 39 (A): HA 3.678 3.678 4.215 -0.537 RESID 39 (A): C 178.664 178.664 175.622 3.042 RESID 39 (A): CA 51.466 51.466 50.155 1.311 RESID 39 (A): CB 22.341 22.341 21.255 1.086 RESID 39 (A): H 6.757 6.757 7.971 -1.214 RESID 40 (T): N 114.321 114.321 115.148 -0.827 RESID 40 (T): HA 3.907 3.907 4.157 -0.250 RESID 40 (T): C 175.885 175.885 175.669 0.216 RESID 40 (T): CA 65.447 65.447 63.953 1.494 RESID 40 (T): CB 70.106 70.106 68.992 1.114 RESID 40 (T): H 9.639 9.639 8.422 1.217 RESID 41 (W): N 114.483 114.483 121.189 -6.706 RESID 41 (W): HA 4.563 4.563 4.830 -0.267 RESID 41 (W): C 176.189 176.189 175.856 0.333 RESID 41 (W): CA 54.698 54.698 54.867 -0.169 RESID 41 (W): CB 29.977 29.977 27.763 2.214 RESID 41 (W): H 6.401 6.401 7.228 -0.827 RESID 42 (C): N 123.536 123.536 115.565 7.971 RESID 42 (C): HA 4.568 4.568 3.985 0.583 RESID 42 (C): C 175.726 175.726 176.094 -0.368 RESID 42 (C): CA 58.700 58.700 59.055 -0.355 RESID 42 (C): CB 27.121 27.121 28.318 -1.197 RESID 42 (C): H 6.883 6.883 6.979 -0.096 RESID 43 (G): N 120.977 120.977 110.478 10.499 RESID 43 (G): CA 49.204 49.204 46.602 2.602 RESID 43 (G): H 9.653 9.653 7.889 1.764 RESID 44 (P): HA 4.487 4.487 4.349 0.138 RESID 44 (P): C 179.956 179.956 178.361 1.595 RESID 44 (P): CA 65.642 65.642 65.088 0.554 RESID 44 (P): CB 32.578 32.578 31.574 1.004 RESID 45 (C): N 113.925 113.925 117.232 -3.307 RESID 45 (C): HA 4.313 4.313 4.203 0.110 RESID 45 (C): C 178.325 178.325 176.612 1.713 RESID 45 (C): CA 63.392 63.392 60.991 2.401 RESID 45 (C): CB 28.505 28.505 26.964 1.541 RESID 45 (C): H 7.676 7.676 7.640 0.036 RESID 46 (R): N 120.336 120.336 118.447 1.889 RESID 46 (R): HA 4.069 4.069 4.177 -0.108 RESID 46 (R): C 180.446 180.446 177.751 2.695 RESID 46 (R): CA 59.785 59.785 58.717 1.068 RESID 46 (R): CB 29.868 29.868 29.889 -0.021 RESID 46 (R): H 8.109 8.109 7.943 0.166 RESID 47 (G): N 105.408 105.408 105.123 0.285 RESID 47 (G): C 175.258 175.258 175.113 0.145 RESID 47 (G): CA 46.594 46.594 45.820 0.774 RESID 47 (G): H 8.466 8.466 7.885 0.581 RESID 48 (E): N 116.343 116.343 119.484 -3.141 RESID 48 (E): HA 4.525 4.525 4.469 0.056 RESID 48 (E): C 176.535 176.535 178.046 -1.511 RESID 48 (E): CA 55.792 55.792 56.946 -1.154 RESID 48 (E): CB 30.982 30.982 30.254 0.728 RESID 48 (E): H 7.050 7.050 7.755 -0.705 RESID 49 (L): N 118.652 118.652 121.317 -2.665 RESID 49 (L): HA 4.152 4.152 4.196 -0.044 RESID 49 (L): C 176.832 176.832 176.601 0.231 RESID 49 (L): CA 59.345 59.345 60.160 -0.815 RESID 49 (L): CB 38.496 38.496 39.070 -0.574 RESID 49 (L): H 7.385 7.385 7.448 -0.063 RESID 50 (P): HA 4.253 4.253 4.218 0.035 RESID 50 (P): C 179.744 179.744 178.113 1.631 RESID 50 (P): CA 66.559 66.559 65.665 0.894 RESID 50 (P): CB 30.762 30.762 30.871 -0.109 RESID 51 (A): N 120.418 120.418 119.564 0.854 RESID 51 (A): HA 4.145 4.145 4.323 -0.178 RESID 51 (A): C 180.329 180.329 179.574 0.755 RESID 51 (A): CA 54.434 54.434 54.080 0.354 RESID 51 (A): CB 18.370 18.370 18.119 0.251 RESID 51 (A): H 7.731 7.731 7.943 -0.212 RESID 52 (L): N 121.506 121.506 119.473 2.033 RESID 52 (L): HA 3.988 3.988 3.798 0.190 RESID 52 (L): C 177.944 177.944 178.029 -0.085 RESID 52 (L): CA 58.327 58.327 57.902 0.425 RESID 52 (L): CB 42.382 42.382 41.884 0.498 RESID 52 (L): H 8.355 8.355 8.163 0.192 RESID 53 (K): N 119.732 119.732 119.205 0.527 RESID 53 (K): HA 3.903 3.903 3.840 0.063 RESID 53 (K): C 179.030 179.030 178.645 0.385 RESID 53 (K): CA 59.846 59.846 60.064 -0.218 RESID 53 (K): CB 32.211 32.211 31.940 0.271 RESID 53 (K): H 8.148 8.148 7.463 0.685 RESID 54 (E): N 117.779 117.779 119.520 -1.741 RESID 54 (E): HA 4.059 4.059 3.951 0.108 RESID 54 (E): C 179.646 179.646 179.293 0.353 RESID 54 (E): CA 59.625 59.625 59.464 0.161 RESID 54 (E): CB 29.567 29.567 29.047 0.520 RESID 54 (E): H 7.585 7.585 7.723 -0.138 RESID 55 (L): N 120.581 120.581 119.825 0.756 RESID 55 (L): HA 4.193 4.193 3.770 0.423 RESID 55 (L): C 178.557 178.557 178.859 -0.302 RESID 55 (L): CA 58.235 58.235 58.111 0.124 RESID 55 (L): CB 43.011 43.011 41.169 1.843 RESID 55 (L): H 8.096 8.096 8.293 -0.197 RESID 56 (E): N 118.023 118.023 118.733 -0.710 RESID 56 (E): HA 3.177 3.177 4.395 -1.218 RESID 56 (E): C 179.650 179.650 177.979 1.671 RESID 56 (E): CA 58.871 58.871 59.343 -0.472 RESID 56 (E): CB 26.985 26.985 29.856 -2.871 RESID 56 (E): H 8.181 8.181 7.995 0.186 RESID 57 (E): N 117.828 117.828 115.777 2.051 RESID 57 (E): HA 4.104 4.104 4.149 -0.045 RESID 57 (E): C 179.700 179.700 178.017 1.683 RESID 57 (E): CA 59.027 59.027 57.565 1.462 RESID 57 (E): CB 29.665 29.665 29.711 -0.046 RESID 57 (E): H 7.762 7.762 8.367 -0.605 RESID 58 (K): N 120.896 120.896 119.120 1.776 RESID 58 (K): HA 3.979 3.979 3.926 0.053 RESID 58 (K): C 178.715 178.715 178.329 0.386 RESID 58 (K): CA 59.078 59.078 58.667 0.411 RESID 58 (K): CB 32.980 32.980 32.690 0.290 RESID 58 (K): H 8.410 8.410 7.817 0.593 RESID 59 (Y): N 113.713 113.713 116.587 -2.874 RESID 59 (Y): HA 4.312 4.312 4.615 -0.303 RESID 59 (Y): C 175.025 175.025 175.313 -0.288 RESID 59 (Y): CA 58.973 58.973 56.602 2.371 RESID 59 (Y): CB 37.434 37.434 37.718 -0.284 RESID 59 (Y): H 8.102 8.102 8.220 -0.117 RESID 60 (A): N 126.637 126.637 123.064 3.573 RESID 60 (A): HA 4.418 4.418 4.262 0.156 RESID 60 (A): C 179.208 179.208 178.454 0.754 RESID 60 (A): CA 54.534 54.534 53.689 0.845 RESID 60 (A): CB 18.589 18.589 18.752 -0.163 RESID 60 (A): H 7.201 7.201 7.960 -0.759 RESID 61 (G): N 111.816 111.816 110.900 0.916 RESID 61 (G): C 174.698 174.698 175.082 -0.384 RESID 61 (G): CA 45.904 45.904 45.651 0.253 RESID 61 (G): H 9.184 9.184 8.858 0.326 RESID 62 (K): N 118.497 118.497 120.604 -2.107 RESID 62 (K): HA 4.879 4.879 4.620 0.259 RESID 62 (K): C 179.019 179.019 176.007 3.012 RESID 62 (K): CA 53.988 53.988 54.198 -0.210 RESID 62 (K): CB 33.840 33.840 33.069 0.771 RESID 62 (K): H 8.019 8.019 7.907 0.112 RESID 63 (D): N 122.982 122.982 120.070 2.912 RESID 63 (D): HA 4.527 4.527 4.812 -0.285 RESID 63 (D): C 174.065 174.065 174.626 -0.561 RESID 63 (D): CA 55.055 55.055 53.945 1.110 RESID 63 (D): CB 38.582 38.582 40.906 -2.324 RESID 63 (D): H 8.709 8.709 8.547 0.162 RESID 64 (I): N 122.219 122.219 119.037 3.182 RESID 64 (I): HA 4.607 4.607 4.570 0.037 RESID 64 (I): C 174.627 174.627 174.563 0.064 RESID 64 (I): CA 59.712 59.712 59.503 0.209 RESID 64 (I): CB 42.133 42.133 41.601 0.532 RESID 64 (I): H 8.678 8.678 7.471 1.207 RESID 65 (H): N 125.584 125.584 121.288 4.296 RESID 65 (H): HA 5.043 5.043 5.104 -0.061 RESID 65 (H): C 174.153 174.153 173.790 0.363 RESID 65 (H): CA 54.959 54.959 53.533 1.426 RESID 65 (H): CB 34.156 34.156 33.046 1.110 RESID 65 (H): H 9.204 9.204 8.925 0.279 RESID 66 (F): N 123.244 123.244 121.803 1.441 RESID 66 (F): HA 5.210 5.210 5.292 -0.082 RESID 66 (F): C 175.463 175.463 174.592 0.871 RESID 66 (F): CA 58.088 58.088 57.102 0.986 RESID 66 (F): CB 39.637 39.637 39.786 -0.149 RESID 66 (F): H 9.262 9.262 10.069 -0.807 RESID 67 (V): N 126.201 126.201 125.237 0.964 RESID 67 (V): HA 4.834 4.834 5.154 -0.320 RESID 67 (V): C 174.364 174.364 176.112 -1.748 RESID 67 (V): CA 60.724 60.724 60.360 0.364 RESID 67 (V): CB 34.893 34.893 32.680 2.213 RESID 67 (V): H 8.843 8.843 9.158 -0.315 RESID 68 (S): N 124.528 124.528 124.191 0.337 RESID 68 (S): HA 5.585 5.585 5.445 0.140 RESID 68 (S): C 172.858 172.858 173.241 -0.383 RESID 68 (S): CA 57.282 57.282 57.557 -0.275 RESID 68 (S): CB 65.032 65.032 64.063 0.969 RESID 68 (S): H 9.243 9.243 8.947 0.296 RESID 69 (L): N 126.695 126.695 124.962 1.733 RESID 69 (L): HA 4.517 4.517 5.632 -1.115 RESID 69 (L): C 174.652 174.652 175.506 -0.854 RESID 69 (L): CA 52.827 52.827 54.173 -1.347 RESID 69 (L): CB 43.895 43.895 46.356 -2.461 RESID 69 (L): H 9.360 9.360 9.019 0.341 RESID 70 (S): N 116.379 116.379 121.680 -5.301 RESID 70 (S): HA 4.905 4.905 5.148 -0.243 RESID 70 (S): C 176.307 176.307 174.974 1.333 RESID 70 (S): CA 55.213 55.213 55.697 -0.484 RESID 70 (S): CB 63.519 63.519 64.223 -0.704 RESID 70 (S): H 7.981 7.981 8.951 -0.970 RESID 71 (C): N 124.670 124.670 125.383 -0.713 RESID 71 (C): HA 4.958 4.958 4.593 0.365 RESID 71 (C): C 173.996 173.996 174.364 -0.368 RESID 71 (C): CA 55.483 55.483 56.460 -0.977 RESID 71 (C): CB 28.112 28.112 27.125 0.987 RESID 71 (C): H 8.609 8.609 8.983 -0.374 RESID 72 (D): N 122.398 122.398 124.757 -2.359 RESID 72 (D): HA 4.292 4.292 4.745 -0.453 RESID 72 (D): C 176.653 176.653 176.411 0.242 RESID 72 (D): CA 56.782 56.782 55.669 1.113 RESID 72 (D): CB 41.526 41.526 40.624 0.902 RESID 72 (D): H 8.557 8.557 7.595 0.962 RESID 73 (K): HA 4.065 4.065 4.016 0.049 RESID 73 (K): C 176.545 176.545 176.496 0.049 RESID 73 (K): CA 58.458 58.458 58.545 -0.087 RESID 73 (K): CB 32.641 32.641 32.888 -0.247 RESID 74 (N): N 117.616 117.616 117.149 0.467 RESID 74 (N): HA 4.905 4.905 4.730 0.175 RESID 74 (N): C 174.894 174.894 175.420 -0.526 RESID 74 (N): CA 51.521 51.521 53.273 -1.752 RESID 74 (N): CB 38.109 38.109 38.803 -0.694 RESID 74 (N): H 8.625 8.625 8.127 0.498 RESID 75 (K): N 126.797 126.797 127.991 -1.194 RESID 75 (K): HA 3.423 3.423 3.804 -0.381 RESID 75 (K): C 178.058 178.058 177.998 0.060 RESID 75 (K): CA 60.173 60.173 59.324 0.849 RESID 75 (K): CB 33.291 33.291 32.685 0.606 RESID 75 (K): H 8.588 8.588 8.566 0.022 RESID 76 (K): N 117.875 117.875 119.412 -1.537 RESID 76 (K): HA 4.200 4.200 3.971 0.229 RESID 76 (K): C 178.791 178.791 178.645 0.146 RESID 76 (K): CA 58.608 58.608 59.363 -0.755 RESID 76 (K): CB 31.490 31.490 31.695 -0.205 RESID 76 (K): H 8.041 8.041 8.484 -0.443 RESID 77 (A): N 121.567 121.567 120.265 1.302 RESID 77 (A): HA 4.123 4.123 4.197 -0.074 RESID 77 (A): C 181.191 181.191 179.370 1.821 RESID 77 (A): CA 54.957 54.957 54.676 0.281 RESID 77 (A): CB 17.759 17.759 18.321 -0.562 RESID 77 (A): H 7.366 7.366 8.607 -1.241 RESID 78 (W): N 119.497 119.497 120.050 -0.553 RESID 78 (W): HA 4.077 4.077 4.290 -0.212 RESID 78 (W): C 175.942 175.942 177.056 -1.114 RESID 78 (W): CA 61.761 61.761 58.793 2.968 RESID 78 (W): CB 27.272 27.272 30.377 -3.105 RESID 78 (W): H 7.187 7.187 8.195 -1.008 RESID 79 (E): N 118.771 118.771 118.732 0.039 RESID 79 (E): HA 3.014 3.014 3.603 -0.589 RESID 79 (E): C 179.863 179.863 179.266 0.597 RESID 79 (E): CA 59.110 59.110 59.321 -0.211 RESID 79 (E): CB 30.220 30.220 28.321 1.899 RESID 79 (E): H 8.813 8.813 8.520 0.293 RESID 80 (N): N 115.964 115.964 118.303 -2.339 RESID 80 (N): HA 4.339 4.339 4.387 -0.048 RESID 80 (N): C 176.749 176.749 177.670 -0.921 RESID 80 (N): CA 56.035 56.035 55.779 0.256 RESID 80 (N): CB 38.489 38.489 37.942 0.547 RESID 80 (N): H 8.491 8.491 7.922 0.569 RESID 81 (M): N 119.670 119.670 120.213 -0.543 RESID 81 (M): HA 4.149 4.149 4.287 -0.138 RESID 81 (M): C 177.933 177.933 178.175 -0.242 RESID 81 (M): CA 60.276 60.276 59.038 1.238 RESID 81 (M): CB 32.518 32.518 33.063 -0.545 RESID 81 (M): H 7.667 7.667 7.714 -0.047 RESID 82 (V): N 117.634 117.634 118.712 -1.078 RESID 82 (V): HA 3.303 3.303 3.601 -0.298 RESID 82 (V): C 179.005 179.005 177.487 1.518 RESID 82 (V): CA 67.037 67.037 65.837 1.200 RESID 82 (V): CB 31.765 31.765 31.030 0.735 RESID 82 (V): H 8.338 8.338 8.119 0.219 RESID 83 (T): N 110.519 110.519 115.276 -4.757 RESID 83 (T): HA 3.983 3.983 4.035 -0.052 RESID 83 (T): C 177.591 177.591 176.219 1.372 RESID 83 (T): CA 65.431 65.431 66.270 -0.839 RESID 83 (T): CB 69.156 69.156 68.654 0.502 RESID 83 (T): H 7.659 7.659 7.555 0.104 RESID 84 (K): N 123.927 123.927 121.433 2.494 RESID 84 (K): HA 4.069 4.069 4.145 -0.076 RESID 84 (K): C 178.582 178.582 177.825 0.757 RESID 84 (K): CA 59.877 59.877 58.588 1.289 RESID 84 (K): CB 32.323 32.323 32.760 -0.437 RESID 84 (K): H 8.665 8.665 7.768 0.897 RESID 85 (D): N 116.280 116.280 117.831 -1.551 RESID 85 (D): HA 4.750 4.750 4.628 0.122 RESID 85 (D): C 175.086 175.086 175.357 -0.271 RESID 85 (D): CA 54.693 54.693 54.525 0.168 RESID 85 (D): CB 39.685 39.685 41.030 -1.345 RESID 85 (D): H 8.179 8.179 8.159 0.020 RESID 86 (Q): N 116.258 116.258 112.703 3.555 RESID 86 (Q): HA 3.908 3.908 3.875 0.033 RESID 86 (Q): C 175.659 175.659 174.959 0.700 RESID 86 (Q): CA 56.171 56.171 56.653 -0.482 RESID 86 (Q): CB 26.290 26.290 26.242 0.048 RESID 86 (Q): H 7.431 7.431 8.243 -0.812 RESID 87 (L): N 117.031 117.031 119.962 -2.931 RESID 87 (L): HA 4.090 4.090 4.235 -0.145 RESID 87 (L): C 178.225 178.225 176.600 1.625 RESID 87 (L): CA 55.932 55.932 55.544 0.388 RESID 87 (L): CB 41.202 41.202 40.221 0.981 RESID 87 (L): H 7.736 7.736 7.574 0.162 RESID 88 (K): N 122.367 122.367 122.000 0.367 RESID 88 (K): HA 4.636 4.636 4.992 -0.356 RESID 88 (K): C 177.538 177.538 176.630 0.908 RESID 88 (K): CA 54.930 54.930 53.683 1.247 RESID 88 (K): CB 33.316 33.316 34.674 -1.358 RESID 88 (K): H 8.496 8.496 7.781 0.715 RESID 89 (G): N 108.452 108.452 104.539 3.913 RESID 89 (G): C 173.781 173.781 173.140 0.641 RESID 89 (G): CA 45.358 45.358 44.335 1.023 RESID 89 (G): H 8.497 8.497 8.098 0.399 RESID 90 (I): N 123.295 123.295 122.975 0.320 RESID 90 (I): HA 4.371 4.371 4.043 0.328 RESID 90 (I): C 175.606 175.606 174.248 1.358 RESID 90 (I): CA 62.001 62.001 61.653 0.348 RESID 90 (I): CB 38.036 38.036 37.510 0.526 RESID 90 (I): H 8.728 8.728 7.920 0.808 RESID 91 (Q): N 128.632 128.632 126.087 2.545 RESID 91 (Q): HA 4.766 4.766 4.701 0.065 RESID 91 (Q): C 174.618 174.618 173.926 0.692 RESID 91 (Q): CA 54.850 54.850 53.592 1.258 RESID 91 (Q): CB 28.341 28.341 29.902 -1.561 RESID 91 (Q): H 8.762 8.762 8.158 0.604 RESID 92 (L): N 120.830 120.830 124.797 -3.967 RESID 92 (L): HA 5.580 5.580 4.897 0.683 RESID 92 (L): C 176.828 176.828 175.915 0.913 RESID 92 (L): CA 52.801 52.801 53.957 -1.156 RESID 92 (L): CB 44.210 44.210 44.214 -0.004 RESID 92 (L): H 9.011 9.011 9.128 -0.117 RESID 93 (H): N 121.481 121.481 123.642 -2.161 RESID 93 (H): HA 3.931 3.931 4.908 -0.977 RESID 93 (H): C 173.590 173.590 173.798 -0.208 RESID 93 (H): CA 56.583 56.583 55.656 0.928 RESID 93 (H): CB 32.250 32.250 32.571 -0.320 RESID 93 (H): H 8.038 8.038 9.039 -1.001 RESID 94 (M): N 121.881 121.881 127.195 -5.314 RESID 94 (M): HA 3.866 3.866 4.187 -0.321 RESID 94 (M): C 177.035 177.035 176.338 0.697 RESID 94 (M): CA 55.189 55.189 57.798 -2.609 RESID 94 (M): CB 33.993 33.993 33.774 0.219 RESID 94 (M): H 8.039 8.039 8.533 -0.494 RESID 95 (G): N 104.041 104.041 106.054 -2.013 RESID 95 (G): C 174.251 174.251 175.428 -1.177 RESID 95 (G): CA 46.580 46.580 46.995 -0.415 RESID 95 (G): H 5.666 5.666 8.093 -2.427 RESID 96 (T): N 114.114 114.114 117.551 -3.437 RESID 96 (T): HA 4.211 4.211 4.257 -0.046 RESID 96 (T): C 175.122 175.122 175.414 -0.292 RESID 96 (T): CA 61.339 61.339 63.891 -2.552 RESID 96 (T): CB 68.615 68.615 69.321 -0.706 RESID 96 (T): H 8.517 8.517 8.139 0.378 RESID 97 (D): N 121.892 121.892 124.257 -2.365 RESID 97 (D): HA 4.585 4.585 4.953 -0.368 RESID 97 (D): C 178.241 178.241 175.602 2.639 RESID 97 (D): CA 55.800 55.800 54.135 1.665 RESID 97 (D): CB 43.129 43.129 39.540 3.589 RESID 97 (D): H 7.563 7.563 7.837 -0.274 RESID 98 (R): N 127.508 127.508 119.636 7.872 RESID 98 (R): HA 4.392 4.392 4.323 0.069 RESID 98 (R): C 176.724 176.724 176.948 -0.224 RESID 98 (R): CA 55.939 55.939 57.304 -1.365 RESID 98 (R): CB 30.291 30.291 29.332 0.959 RESID 98 (R): H 9.225 9.225 7.761 1.464 RESID 99 (T): N 116.384 116.384 116.022 0.362 RESID 99 (T): HA 3.987 3.987 4.167 -0.180 RESID 99 (T): C 176.969 176.969 175.189 1.780 RESID 99 (T): CA 67.714 67.714 66.790 0.924 RESID 99 (T): CB 68.777 68.777 68.213 0.564 RESID 99 (T): H 8.382 8.382 8.018 0.364 RESID 100 (F): N 123.232 123.232 122.995 0.237 RESID 100 (F): HA 4.173 4.173 4.356 -0.183 RESID 100 (F): C 177.010 177.010 176.237 0.773 RESID 100 (F): CA 61.923 61.923 62.261 -0.338 RESID 100 (F): CB 40.762 40.762 39.450 1.312 RESID 100 (F): H 7.998 7.998 7.710 0.288 RESID 101 (M): N 115.968 115.968 116.791 -0.823 RESID 101 (M): HA 3.975 3.975 4.202 -0.227 RESID 101 (M): C 178.763 178.763 177.776 0.987 RESID 101 (M): CA 58.552 58.552 57.671 0.881 RESID 101 (M): CB 32.593 32.593 31.670 0.923 RESID 101 (M): H 7.828 7.828 7.938 -0.110 RESID 102 (D): N 117.553 117.553 121.048 -3.495 RESID 102 (D): HA 4.522 4.522 4.335 0.187 RESID 102 (D): C 179.503 179.503 178.475 1.028 RESID 102 (D): CA 56.890 56.890 57.714 -0.824 RESID 102 (D): CB 39.926 39.926 41.284 -1.358 RESID 102 (D): H 8.828 8.828 7.807 1.021 RESID 103 (A): N 122.984 122.984 122.026 0.958 RESID 103 (A): HA 3.986 3.986 4.033 -0.047 RESID 103 (A): C 178.782 178.782 178.580 0.202 RESID 103 (A): CA 55.094 55.094 54.294 0.800 RESID 103 (A): CB 18.563 18.563 18.425 0.138 RESID 103 (A): H 7.567 7.567 7.857 -0.290 RESID 104 (Y): N 112.159 112.159 114.294 -2.135 RESID 104 (Y): HA 4.224 4.224 4.547 -0.323 RESID 104 (Y): C 173.821 173.821 174.755 -0.934 RESID 104 (Y): CA 58.498 58.498 57.875 0.623 RESID 104 (Y): CB 38.393 38.393 39.243 -0.850 RESID 104 (Y): H 7.203 7.203 7.405 -0.202 RESID 105 (L): N 119.433 119.433 118.837 0.596 RESID 105 (L): HA 3.985 3.985 3.915 0.070 RESID 105 (L): C 176.721 176.721 175.884 0.837 RESID 105 (L): CA 55.785 55.785 55.850 -0.065 RESID 105 (L): CB 38.443 38.443 40.917 -2.474 RESID 105 (L): H 7.582 7.582 7.644 -0.062 RESID 106 (I): N 119.575 119.575 120.172 -0.597 RESID 106 (I): HA 4.002 4.002 3.810 0.192 RESID 106 (I): C 175.459 175.459 175.032 0.427 RESID 106 (I): CA 62.043 62.043 62.599 -0.556 RESID 106 (I): CB 36.335 36.335 36.220 0.115 RESID 106 (I): H 8.774 8.774 7.889 0.885 RESID 107 (N): N 126.514 126.514 125.850 0.664 RESID 107 (N): HA 4.863 4.863 4.844 0.019 RESID 107 (N): C 174.584 174.584 174.740 -0.156 RESID 107 (N): CA 53.112 53.112 52.358 0.754 RESID 107 (N): CB 38.977 38.977 40.437 -1.460 RESID 107 (N): H 8.364 8.364 7.885 0.479 RESID 108 (G): N 108.469 108.469 108.472 -0.003 RESID 108 (G): C 171.245 171.245 173.695 -2.450 RESID 108 (G): CA 45.269 45.269 44.890 0.379 RESID 108 (G): H 7.678 7.678 8.561 -0.883 RESID 109 (I): N 112.817 112.817 123.184 -10.367 RESID 109 (I): HA 4.406 4.406 4.080 0.326 RESID 109 (I): C 173.498 173.498 174.368 -0.870 RESID 109 (I): CA 58.384 58.384 59.607 -1.223 RESID 109 (I): CB 40.322 40.322 38.279 2.043 RESID 109 (I): H 7.868 7.868 8.027 -0.159 RESID 110 (P): HA 4.742 4.742 4.665 0.077 RESID 110 (P): C 175.715 175.715 175.381 0.334 RESID 110 (P): CA 62.277 62.277 62.006 0.271 RESID 110 (P): CB 36.368 36.368 32.653 3.715 RESID 111 (R): N 122.358 122.358 121.838 0.520 RESID 111 (R): HA 4.469 4.469 4.036 0.433 RESID 111 (R): C 171.541 171.541 175.161 -3.620 RESID 111 (R): CA 54.356 54.356 55.020 -0.664 RESID 111 (R): CB 33.430 33.430 31.347 2.083 RESID 111 (R): H 7.732 7.732 8.465 -0.733 RESID 112 (F): N 125.103 125.103 119.407 5.696 RESID 112 (F): HA 5.773 5.773 5.408 0.365 RESID 112 (F): C 175.097 175.097 174.116 0.981 RESID 112 (F): CA 55.791 55.791 55.471 0.320 RESID 112 (F): CB 40.928 40.928 39.861 1.067 RESID 112 (F): H 8.929 8.929 7.428 1.501 RESID 113 (I): N 123.778 123.778 121.731 2.047 RESID 113 (I): HA 4.543 4.543 4.757 -0.214 RESID 113 (I): C 173.197 173.197 173.795 -0.598 RESID 113 (I): CA 60.286 60.286 59.574 0.712 RESID 113 (I): CB 44.246 44.246 42.610 1.636 RESID 113 (I): H 8.873 8.873 8.858 0.015 RESID 114 (L): N 127.146 127.146 125.903 1.243 RESID 114 (L): HA 6.014 6.014 5.233 0.781 RESID 114 (L): C 175.080 175.080 174.487 0.593 RESID 114 (L): CA 53.401 53.401 53.463 -0.062 RESID 114 (L): CB 47.370 47.370 46.419 0.951 RESID 114 (L): H 8.974 8.974 8.843 0.131 RESID 115 (L): N 128.323 128.323 124.733 3.590 RESID 115 (L): HA 5.432 5.432 5.074 0.358 RESID 115 (L): C 176.660 176.660 175.653 1.007 RESID 115 (L): CA 53.077 53.077 53.706 -0.629 RESID 115 (L): CB 44.584 44.584 46.411 -1.827 RESID 115 (L): H 9.874 9.874 9.144 0.730 RESID 116 (D): N 119.834 119.834 121.914 -2.080 RESID 116 (D): HA 4.935 4.935 4.965 -0.030 RESID 116 (D): C 176.898 176.898 177.536 -0.638 RESID 116 (D): CA 52.305 52.305 53.815 -1.510 RESID 116 (D): CB 41.028 41.028 42.598 -1.570 RESID 116 (D): H 9.357 9.357 8.848 0.509 RESID 117 (R): N 113.356 113.356 122.246 -8.890 RESID 117 (R): HA 3.717 3.717 3.892 -0.175 RESID 117 (R): C 177.105 177.105 178.096 -0.991 RESID 117 (R): CA 58.185 58.185 59.487 -1.302 RESID 117 (R): CB 30.437 30.437 29.755 0.682 RESID 117 (R): H 7.697 7.697 8.332 -0.635 RESID 118 (D): N 117.226 117.226 117.235 -0.009 RESID 118 (D): HA 4.895 4.895 4.459 0.436 RESID 118 (D): C 176.657 176.657 176.604 0.053 RESID 118 (D): CA 53.517 53.517 55.119 -1.602 RESID 118 (D): CB 42.556 42.556 41.300 1.256 RESID 118 (D): H 8.456 8.456 7.860 0.596 RESID 119 (G): N 109.074 109.074 105.984 3.090 RESID 119 (G): C 173.355 173.355 173.879 -0.524 RESID 119 (G): CA 46.256 46.256 45.072 1.184 RESID 119 (G): H 8.183 8.183 8.335 -0.152 RESID 120 (K): N 120.744 120.744 121.453 -0.709 RESID 120 (K): HA 4.533 4.533 4.671 -0.138 RESID 120 (K): C 177.229 177.229 176.132 1.097 RESID 120 (K): CA 55.287 55.287 54.649 0.638 RESID 120 (K): CB 32.581 32.581 33.274 -0.693 RESID 120 (K): H 8.449 8.449 7.523 0.926 RESID 121 (I): N 121.221 121.221 127.498 -6.277 RESID 121 (I): HA 3.886 3.886 3.967 -0.081 RESID 121 (I): C 177.819 177.819 176.830 0.989 RESID 121 (I): CA 63.915 63.915 63.468 0.447 RESID 121 (I): CB 39.390 39.390 37.208 2.182 RESID 121 (I): H 8.715 8.715 9.014 -0.299 RESID 122 (I): N 127.165 127.165 128.398 -1.233 RESID 122 (I): HA 4.341 4.341 4.149 0.192 RESID 122 (I): C 176.978 176.978 176.576 0.402 RESID 122 (I): CA 63.719 63.719 62.922 0.797 RESID 122 (I): CB 38.652 38.652 38.711 -0.059 RESID 122 (I): H 8.974 8.974 8.642 0.332 RESID 123 (S): N 111.227 111.227 114.371 -3.144 RESID 123 (S): HA 4.738 4.738 4.741 -0.003 RESID 123 (S): C 174.184 174.184 173.790 0.394 RESID 123 (S): CA 57.383 57.383 57.052 0.331 RESID 123 (S): CB 65.326 65.326 65.600 -0.275 RESID 123 (S): H 7.850 7.850 8.164 -0.314 RESID 124 (A): N 131.373 131.373 126.482 4.891 RESID 124 (A): HA 4.485 4.485 4.244 0.241 RESID 124 (A): C 175.147 175.147 175.672 -0.525 RESID 124 (A): CA 53.035 53.035 53.894 -0.859 RESID 124 (A): CB 18.662 18.662 19.018 -0.356 RESID 124 (A): H 9.384 9.384 8.840 0.544 RESID 125 (N): N 119.476 119.476 111.546 7.930 RESID 125 (N): HA 5.056 5.056 5.876 -0.820 RESID 125 (N): C 173.593 173.593 174.134 -0.541 RESID 125 (N): CA 52.352 52.352 52.276 0.076 RESID 125 (N): CB 38.304 38.304 41.100 -2.796 RESID 125 (N): H 8.191 8.191 7.765 0.426 RESID 126 (M): N 122.705 122.705 122.265 0.440 RESID 126 (M): HA 4.585 4.585 4.936 -0.351 RESID 126 (M): C 175.215 175.215 175.749 -0.534 RESID 126 (M): CA 53.849 53.849 56.349 -2.500 RESID 126 (M): CB 31.312 31.312 35.255 -3.943 RESID 126 (M): H 8.376 8.376 9.238 -0.862 RESID 127 (T): N 111.016 111.016 109.693 1.323 RESID 127 (T): HA 4.291 4.291 4.180 0.111 RESID 127 (T): C 174.574 174.574 173.454 1.120 RESID 127 (T): CA 62.085 62.085 61.460 0.625 RESID 127 (T): CB 69.733 69.733 70.700 -0.966 RESID 127 (T): H 7.714 7.714 7.946 -0.232 RESID 128 (R): N 118.722 118.722 121.318 -2.596 RESID 128 (R): HA 3.308 3.308 4.670 -1.362 RESID 128 (R): C 176.978 176.978 174.725 2.253 RESID 128 (R): CA 54.727 54.727 54.663 0.064 RESID 128 (R): CB 29.598 29.598 32.532 -2.934 RESID 128 (R): H 8.658 8.658 7.665 0.993 RESID 129 (P): HA 3.933 3.933 4.749 -0.816 RESID 129 (P): C 175.794 175.794 177.275 -1.481 RESID 129 (P): CA 66.549 66.549 65.896 0.653 RESID 129 (P): CB 31.677 31.677 31.988 -0.311 RESID 130 (S): N 108.696 108.696 112.086 -3.390 RESID 130 (S): HA 3.988 3.988 4.536 -0.548 RESID 130 (S): C 174.445 174.445 174.181 0.264 RESID 130 (S): CA 58.911 58.911 56.894 2.017 RESID 130 (S): CB 62.680 62.680 63.182 -0.502 RESID 130 (S): H 8.375 8.375 8.733 -0.358 RESID 131 (D): N 126.377 126.377 124.730 1.647 RESID 131 (D): HA 4.872 4.872 4.865 0.007 RESID 131 (D): C 176.879 176.879 175.621 1.258 RESID 131 (D): CA 51.195 51.195 52.739 -1.544 RESID 131 (D): CB 42.816 42.816 42.211 0.605 RESID 131 (D): H 7.514 7.514 8.037 -0.523 RESID 132 (P): HA 4.392 4.392 4.119 0.273 RESID 132 (P): C 178.097 178.097 178.217 -0.120 RESID 132 (P): CA 65.079 65.079 64.863 0.216 RESID 132 (P): CB 32.409 32.409 32.108 0.301 RESID 133 (K): N 116.306 116.306 117.382 -1.076 RESID 133 (K): HA 3.958 3.958 3.868 0.090 RESID 133 (K): C 179.532 179.532 178.992 0.540 RESID 133 (K): CA 58.521 58.521 59.812 -1.291 RESID 133 (K): CB 32.191 32.191 31.984 0.207 RESID 133 (K): H 8.842 8.842 8.627 0.215 RESID 134 (T): N 120.833 120.833 114.584 6.249 RESID 134 (T): HA 3.147 3.147 3.632 -0.485 RESID 134 (T): C 173.356 173.356 175.443 -2.087 RESID 134 (T): CA 66.383 66.383 65.433 0.950 RESID 134 (T): CB 66.847 66.847 68.047 -1.200 RESID 134 (T): H 8.292 8.292 7.432 0.860 RESID 135 (A): N 121.720 121.720 123.748 -2.028 RESID 135 (A): HA 3.583 3.583 3.870 -0.287 RESID 135 (A): C 178.902 178.902 180.309 -1.407 RESID 135 (A): CA 54.999 54.999 54.872 0.127 RESID 135 (A): CB 17.775 17.775 18.161 -0.386 RESID 135 (A): H 7.030 7.030 7.368 -0.338 RESID 136 (E): N 114.623 114.623 117.552 -2.929 RESID 136 (E): HA 3.922 3.922 4.278 -0.356 RESID 136 (E): C 179.199 179.199 178.544 0.655 RESID 136 (E): CA 59.837 59.837 57.515 2.322 RESID 136 (E): CB 29.786 29.786 29.058 0.728 RESID 136 (E): H 7.216 7.216 8.088 -0.872 RESID 137 (K): N 120.789 120.789 121.707 -0.918 RESID 137 (K): HA 4.204 4.204 4.117 0.087 RESID 137 (K): C 178.834 178.834 178.714 0.120 RESID 137 (K): CA 57.343 57.343 58.205 -0.862 RESID 137 (K): CB 30.463 30.463 31.743 -1.280 RESID 137 (K): H 7.681 7.681 7.451 0.230 RESID 138 (F): N 118.373 118.373 117.983 0.390 RESID 138 (F): HA 4.033 4.033 3.960 0.073 RESID 138 (F): C 178.027 178.027 177.907 0.120 RESID 138 (F): CA 57.507 57.507 59.921 -2.414 RESID 138 (F): CB 35.889 35.889 37.199 -1.310 RESID 138 (F): H 8.059 8.059 7.933 0.126 RESID 139 (N): N 117.611 117.611 117.637 -0.026 RESID 139 (N): HA 4.404 4.404 4.426 -0.022 RESID 139 (N): C 178.190 178.190 177.931 0.259 RESID 139 (N): CA 56.224 56.224 56.393 -0.169 RESID 139 (N): CB 36.734 36.734 37.770 -1.036 RESID 139 (N): H 8.683 8.683 7.832 0.851 RESID 140 (E): N 121.432 121.432 121.163 0.269 RESID 140 (E): HA 4.005 4.005 4.005 -0.000 RESID 140 (E): C 179.751 179.751 179.157 0.594 RESID 140 (E): CA 59.310 59.310 58.955 0.356 RESID 140 (E): CB 30.055 30.055 29.493 0.562 RESID 140 (E): H 7.868 7.868 7.590 0.279 RESID 141 (L): N 119.968 119.968 118.534 1.434 RESID 141 (L): HA 4.016 4.016 4.022 -0.006 RESID 141 (L): C 179.293 179.293 178.524 0.769 RESID 141 (L): CA 57.436 57.436 57.010 0.427 RESID 141 (L): CB 41.183 41.183 41.926 -0.743 RESID 141 (L): H 8.303 8.303 8.101 0.202 RESID 142 (L): N 115.040 115.040 116.374 -1.334 RESID 142 (L): HA 4.384 4.384 4.416 -0.032 RESID 142 (L): C 178.002 178.002 177.557 0.445 RESID 142 (L): CA 55.279 55.279 55.029 0.250 RESID 142 (L): CB 42.646 42.646 43.120 -0.474 RESID 142 (L): H 8.230 8.230 7.669 0.561 RESID 143 (G): N 108.977 108.977 106.530 2.447 RESID 143 (G): C 175.216 175.216 174.151 1.065 RESID 143 (G): CA 46.741 46.741 45.267 1.474 RESID 143 (G): H 7.762 7.762 7.673 0.089 RESID 144 (L): N 119.660 119.660 119.069 0.591 RESID 144 (L): HA 4.488 4.488 4.548 -0.060 RESID 144 (L): C 177.375 177.375 176.437 0.938 RESID 144 (L): CA 54.525 54.525 55.508 -0.983 RESID 144 (L): CB 42.773 42.773 42.841 -0.068 RESID 144 (L): H 8.241 8.241 8.192 0.049 RESID 145 (E): N 119.959 119.959 119.835 0.124 RESID 145 (E): HA 4.241 4.241 4.014 0.227 RESID 145 (E): C 177.075 177.075 176.513 0.562 RESID 145 (E): CA 56.799 56.799 56.330 0.469 RESID 145 (E): CB 30.168 30.168 28.958 1.210 RESID 145 (E): H 8.410 8.410 7.643 0.767 RESID 146 (G): N 109.412 109.412 114.476 -5.064 RESID 146 (G): C 174.276 174.276 173.412 0.864 RESID 146 (G): CA 45.445 45.445 44.042 1.403 RESID 146 (G): H 8.422 8.422 8.574 -0.152 RESID 151 (H): HA 4.656 4.656 4.509 0.147 RESID 151 (H): C 173.990 173.990 175.009 -1.019 RESID 151 (H): CA 56.044 56.044 56.616 -0.572 RESID 151 (H): CB 30.076 30.076 30.424 -0.348 N HA C CA CB H RESID 3 (L): ----- -0.025 0.856 -0.689 0.429 ----- RESID 4 (R): 1.345 0.059 0.345 0.541 0.527 0.050 RESID 5 (S): -1.691 -0.135 0.015 -0.211 1.227 -0.028 RESID 6 (G): -5.728 ----- 0.387 0.450 ----- -0.036 RESID 7 (N): -1.694 -0.130 0.640 0.379 -2.117 -0.100 RESID 8 (P): ----- -0.258 0.991 0.481 0.777 ----- RESID 9 (S): -5.909 -0.153 -0.254 -0.439 1.441 0.082 RESID 10 (A): -2.920 -0.219 0.404 -1.406 1.271 -1.048 RESID 11 (A): -2.335 -0.080 0.453 0.711 1.545 -0.031 RESID 12 (S): -1.024 0.328 -0.075 -0.896 2.134 -0.395 RESID 13 (F): 0.680 0.253 -0.362 -0.986 1.398 -0.288 RESID 14 (S): 1.927 0.425 -0.176 0.026 -1.338 -0.561 RESID 15 (Y): 0.929 0.377 -0.851 -0.793 0.915 -0.614 RESID 16 (P): ----- 0.320 -0.133 -0.493 0.630 ----- RESID 17 (D): -5.543 0.799 2.412 -1.606 -0.552 -0.209 RESID 18 (I): -5.058 0.651 -1.268 -2.806 0.985 0.321 RESID 19 (N): 1.846 0.484 -0.206 -1.686 1.032 -0.143 RESID 20 (G): 1.842 ----- 1.087 0.914 ----- 0.057 RESID 21 (K): 3.613 -0.180 0.829 0.940 -1.084 1.087 RESID 22 (T): -3.431 -0.143 0.410 0.239 0.715 -0.290 RESID 23 (V): 0.624 0.019 -0.614 0.647 1.067 0.217 RESID 24 (S): -2.148 0.361 0.604 -1.111 0.624 0.002 RESID 25 (L): 0.318 0.008 1.947 0.635 -0.719 -0.528 RESID 26 (A): 3.197 -0.191 2.677 2.268 -0.011 -0.013 RESID 27 (D): -2.514 -0.064 -0.104 0.832 -1.020 -0.387 RESID 28 (L): 4.880 -0.321 -0.446 -0.017 -1.310 0.124 RESID 29 (K): -3.086 0.289 0.389 0.319 0.777 -0.621 RESID 30 (G): -1.363 ----- 0.441 -0.435 ----- 0.392 RESID 31 (K): -1.089 -0.387 -2.672 1.853 2.619 0.283 RESID 32 (Y): -4.990 -0.261 -0.108 1.420 1.028 -1.431 RESID 33 (I): -6.982 0.751 -0.443 1.770 4.413 0.121 RESID 34 (Y): 0.151 0.469 0.217 0.087 -0.026 -0.287 RESID 35 (I): -1.230 0.205 -0.086 -0.503 1.393 0.908 RESID 36 (D): -1.467 -1.151 -1.099 -0.173 -3.131 0.069 RESID 37 (V): 8.378 0.251 -0.592 1.182 -1.652 0.596 RESID 38 (W): -1.129 0.079 -1.762 1.484 1.986 0.262 RESID 39 (A): -7.326 -0.537 3.042 1.311 1.086 -1.214 RESID 40 (T): -0.827 -0.250 0.216 1.494 1.114 1.217 RESID 41 (W): -6.706 -0.267 0.333 -0.169 2.214 -0.827 RESID 42 (C): 7.971 0.583 -0.368 -0.355 -1.197 -0.096 RESID 43 (G): 10.499 ----- ----- 2.602 ----- 1.764 RESID 44 (P): ----- 0.138 1.595 0.554 1.004 ----- RESID 45 (C): -3.307 0.110 1.713 2.401 1.541 0.036 RESID 46 (R): 1.889 -0.108 2.695 1.068 -0.021 0.166 RESID 47 (G): 0.285 ----- 0.145 0.774 ----- 0.581 RESID 48 (E): -3.141 0.056 -1.511 -1.154 0.728 -0.705 RESID 49 (L): -2.665 -0.044 0.231 -0.815 -0.574 -0.063 RESID 50 (P): ----- 0.035 1.631 0.894 -0.109 ----- RESID 51 (A): 0.854 -0.178 0.755 0.354 0.251 -0.212 RESID 52 (L): 2.033 0.190 -0.085 0.425 0.498 0.192 RESID 53 (K): 0.527 0.063 0.385 -0.218 0.271 0.685 RESID 54 (E): -1.741 0.108 0.353 0.161 0.520 -0.138 RESID 55 (L): 0.756 0.423 -0.302 0.124 1.843 -0.197 RESID 56 (E): -0.710 -1.218 1.671 -0.472 -2.871 0.186 RESID 57 (E): 2.051 -0.045 1.683 1.462 -0.046 -0.605 RESID 58 (K): 1.776 0.053 0.386 0.411 0.290 0.593 RESID 59 (Y): -2.874 -0.303 -0.288 2.371 -0.284 -0.117 RESID 60 (A): 3.573 0.156 0.754 0.845 -0.163 -0.759 RESID 61 (G): 0.916 ----- -0.384 0.253 ----- 0.326 RESID 62 (K): -2.107 0.259 3.012 -0.210 0.771 0.112 RESID 63 (D): 2.912 -0.285 -0.561 1.110 -2.324 0.162 RESID 64 (I): 3.182 0.037 0.064 0.209 0.532 1.207 RESID 65 (H): 4.296 -0.061 0.363 1.426 1.110 0.279 RESID 66 (F): 1.441 -0.082 0.871 0.986 -0.149 -0.807 RESID 67 (V): 0.964 -0.320 -1.748 0.364 2.213 -0.315 RESID 68 (S): 0.337 0.140 -0.383 -0.275 0.969 0.296 RESID 69 (L): 1.733 -1.115 -0.854 -1.347 -2.461 0.341 RESID 70 (S): -5.301 -0.243 1.333 -0.484 -0.704 -0.970 RESID 71 (C): -0.713 0.365 -0.368 -0.977 0.987 -0.374 RESID 72 (D): -2.359 -0.453 0.242 1.113 0.902 0.962 RESID 73 (K): ----- 0.049 0.049 -0.087 -0.247 ----- RESID 74 (N): 0.467 0.175 -0.526 -1.752 -0.694 0.498 RESID 75 (K): -1.194 -0.381 0.060 0.849 0.606 0.022 RESID 76 (K): -1.537 0.229 0.146 -0.755 -0.205 -0.443 RESID 77 (A): 1.302 -0.074 1.821 0.281 -0.562 -1.241 RESID 78 (W): -0.553 -0.212 -1.114 2.968 -3.105 -1.008 RESID 79 (E): 0.039 -0.589 0.597 -0.211 1.899 0.293 RESID 80 (N): -2.339 -0.048 -0.921 0.256 0.547 0.569 RESID 81 (M): -0.543 -0.138 -0.242 1.238 -0.545 -0.047 RESID 82 (V): -1.078 -0.298 1.518 1.200 0.735 0.219 RESID 83 (T): -4.757 -0.052 1.372 -0.839 0.502 0.104 RESID 84 (K): 2.494 -0.076 0.757 1.289 -0.437 0.897 RESID 85 (D): -1.551 0.122 -0.271 0.168 -1.345 0.020 RESID 86 (Q): 3.555 0.033 0.700 -0.482 0.048 -0.812 RESID 87 (L): -2.931 -0.145 1.625 0.388 0.981 0.162 RESID 88 (K): 0.367 -0.356 0.908 1.247 -1.358 0.715 RESID 89 (G): 3.913 ----- 0.641 1.023 ----- 0.399 RESID 90 (I): 0.320 0.328 1.358 0.348 0.526 0.808 RESID 91 (Q): 2.545 0.065 0.692 1.258 -1.561 0.604 RESID 92 (L): -3.967 0.683 0.913 -1.156 -0.004 -0.117 RESID 93 (H): -2.161 -0.977 -0.208 0.928 -0.320 -1.001 RESID 94 (M): -5.314 -0.321 0.697 -2.609 0.219 -0.494 RESID 95 (G): -2.013 ----- -1.177 -0.415 ----- -2.427 RESID 96 (T): -3.437 -0.046 -0.292 -2.552 -0.706 0.378 RESID 97 (D): -2.365 -0.368 2.639 1.665 3.589 -0.274 RESID 98 (R): 7.872 0.069 -0.224 -1.365 0.959 1.464 RESID 99 (T): 0.362 -0.180 1.780 0.924 0.564 0.364 RESID 100 (F): 0.237 -0.183 0.773 -0.338 1.312 0.288 RESID 101 (M): -0.823 -0.227 0.987 0.881 0.923 -0.110 RESID 102 (D): -3.495 0.187 1.028 -0.824 -1.358 1.021 RESID 103 (A): 0.958 -0.047 0.202 0.800 0.138 -0.290 RESID 104 (Y): -2.135 -0.323 -0.934 0.623 -0.850 -0.202 RESID 105 (L): 0.596 0.070 0.837 -0.065 -2.474 -0.062 RESID 106 (I): -0.597 0.192 0.427 -0.556 0.115 0.885 RESID 107 (N): 0.664 0.019 -0.156 0.754 -1.460 0.479 RESID 108 (G): -0.003 ----- -2.450 0.379 ----- -0.883 RESID 109 (I): -10.367 0.326 -0.870 -1.223 2.043 -0.159 RESID 110 (P): ----- 0.077 0.334 0.271 3.715 ----- RESID 111 (R): 0.520 0.433 -3.620 -0.664 2.083 -0.733 RESID 112 (F): 5.696 0.365 0.981 0.320 1.067 1.501 RESID 113 (I): 2.047 -0.214 -0.598 0.712 1.636 0.015 RESID 114 (L): 1.243 0.781 0.593 -0.062 0.951 0.131 RESID 115 (L): 3.590 0.358 1.007 -0.629 -1.827 0.730 RESID 116 (D): -2.080 -0.030 -0.638 -1.510 -1.570 0.509 RESID 117 (R): -8.890 -0.175 -0.991 -1.302 0.682 -0.635 RESID 118 (D): -0.009 0.436 0.053 -1.602 1.256 0.596 RESID 119 (G): 3.090 ----- -0.524 1.184 ----- -0.152 RESID 120 (K): -0.709 -0.138 1.097 0.638 -0.693 0.926 RESID 121 (I): -6.277 -0.081 0.989 0.447 2.182 -0.299 RESID 122 (I): -1.233 0.192 0.402 0.797 -0.059 0.332 RESID 123 (S): -3.144 -0.003 0.394 0.331 -0.275 -0.314 RESID 124 (A): 4.891 0.241 -0.525 -0.859 -0.356 0.544 RESID 125 (N): 7.930 -0.820 -0.541 0.076 -2.796 0.426 RESID 126 (M): 0.440 -0.351 -0.534 -2.500 -3.943 -0.862 RESID 127 (T): 1.323 0.111 1.120 0.625 -0.966 -0.232 RESID 128 (R): -2.596 -1.362 2.253 0.064 -2.934 0.993 RESID 129 (P): ----- -0.816 -1.481 0.653 -0.311 ----- RESID 130 (S): -3.390 -0.548 0.264 2.017 -0.502 -0.358 RESID 131 (D): 1.647 0.007 1.258 -1.544 0.605 -0.523 RESID 132 (P): ----- 0.273 -0.120 0.216 0.301 ----- RESID 133 (K): -1.076 0.090 0.540 -1.291 0.207 0.215 RESID 134 (T): 6.249 -0.485 -2.087 0.950 -1.200 0.860 RESID 135 (A): -2.028 -0.287 -1.407 0.127 -0.386 -0.338 RESID 136 (E): -2.929 -0.356 0.655 2.322 0.728 -0.872 RESID 137 (K): -0.918 0.087 0.120 -0.862 -1.280 0.230 RESID 138 (F): 0.390 0.073 0.120 -2.414 -1.310 0.126 RESID 139 (N): -0.026 -0.022 0.259 -0.169 -1.036 0.851 RESID 140 (E): 0.269 -0.000 0.594 0.356 0.562 0.279 RESID 141 (L): 1.434 -0.006 0.769 0.427 -0.743 0.202 RESID 142 (L): -1.334 -0.032 0.445 0.250 -0.474 0.561 RESID 143 (G): 2.447 ----- 1.065 1.474 ----- 0.089 RESID 144 (L): 0.591 -0.060 0.938 -0.983 -0.068 0.049 RESID 145 (E): 0.124 0.227 0.562 0.469 1.210 0.767 RESID 146 (G): -5.064 ----- 0.864 1.403 ----- -0.152 RESID 151 (H): ----- 0.147 -1.019 -0.572 -0.348 ----- DATA CS_STAT_INFO N RMS: 3.396 ppm Count: 135 Average Difference: 0.360 +/- 3.389 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 158 Average Difference: -0.016 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 144 Average Difference: -0.258 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 146 Average Difference: -0.148 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.393 ppm Count: 134 Average Difference: -0.123 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 135 Average Difference: -0.040 +/- 0.629 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 5.242 -1.121 RESID 2 (S): CA 57.293 57.293 57.658 -0.365 RESID 2 (S): CB 63.545 63.545 63.925 -0.380 RESID 3 (L): HA 4.432 4.432 5.002 -0.570 RESID 3 (L): C 177.383 177.383 177.224 0.159 RESID 3 (L): CA 55.575 55.575 53.670 1.905 RESID 3 (L): CB 42.584 42.584 43.876 -1.292 RESID 4 (R): N 122.080 122.080 120.049 2.031 RESID 4 (R): HA 4.384 4.384 4.467 -0.083 RESID 4 (R): C 176.410 176.410 175.505 0.905 RESID 4 (R): CA 56.269 56.269 57.077 -0.808 RESID 4 (R): CB 30.842 30.842 30.197 0.645 RESID 4 (R): H 8.410 8.410 8.691 -0.281 RESID 5 (S): N 117.023 117.023 112.218 4.805 RESID 5 (S): HA 4.423 4.423 4.640 -0.217 RESID 5 (S): C 175.039 175.039 173.723 1.316 RESID 5 (S): CA 58.605 58.605 58.213 0.392 RESID 5 (S): CB 64.044 64.044 63.384 0.660 RESID 5 (S): H 8.292 8.292 7.811 0.481 RESID 6 (G): N 110.718 110.718 110.539 0.179 RESID 6 (G): C 173.654 173.654 172.535 1.119 RESID 6 (G): CA 45.273 45.273 45.239 0.034 RESID 6 (G): H 8.446 8.446 7.426 1.020 RESID 7 (N): N 119.287 119.287 120.175 -0.888 RESID 7 (N): HA 5.024 5.024 5.195 -0.171 RESID 7 (N): C 173.672 173.672 174.626 -0.954 RESID 7 (N): CA 51.357 51.357 51.107 0.250 RESID 7 (N): CB 38.927 38.927 38.913 0.014 RESID 7 (N): H 8.273 8.273 8.516 -0.243 RESID 8 (P): HA 4.447 4.447 4.624 -0.177 RESID 8 (P): C 176.899 176.899 176.862 0.037 RESID 8 (P): CA 63.429 63.429 62.581 0.848 RESID 8 (P): CB 32.216 32.216 32.871 -0.655 RESID 9 (S): N 115.642 115.642 114.702 0.940 RESID 9 (S): HA 4.415 4.415 4.702 -0.287 RESID 9 (S): C 174.714 174.714 174.691 0.023 RESID 9 (S): CA 58.488 58.488 57.654 0.834 RESID 9 (S): CB 64.048 64.048 64.588 -0.540 RESID 9 (S): H 8.336 8.336 8.253 0.083 RESID 10 (A): N 126.808 126.808 122.647 4.161 RESID 10 (A): HA 4.262 4.262 4.731 -0.469 RESID 10 (A): C 177.233 177.233 177.918 -0.685 RESID 10 (A): CA 53.230 53.230 53.553 -0.323 RESID 10 (A): CB 19.187 19.187 17.525 1.662 RESID 10 (A): H 8.137 8.137 8.723 -0.586 RESID 11 (A): N 120.449 120.449 119.295 1.154 RESID 11 (A): HA 4.261 4.261 4.676 -0.415 RESID 11 (A): C 177.469 177.469 176.405 1.064 RESID 11 (A): CA 52.475 52.475 52.270 0.205 RESID 11 (A): CB 19.485 19.485 20.214 -0.729 RESID 11 (A): H 7.851 7.851 7.480 0.371 RESID 12 (S): N 114.186 114.186 113.427 0.759 RESID 12 (S): HA 4.312 4.312 4.554 -0.242 RESID 12 (S): C 173.593 173.593 172.866 0.727 RESID 12 (S): CA 58.099 58.099 57.743 0.356 RESID 12 (S): CB 63.320 63.320 64.086 -0.766 RESID 12 (S): H 7.990 7.990 7.676 0.314 RESID 13 (F): N 118.092 118.092 121.741 -3.649 RESID 13 (F): HA 4.780 4.780 4.762 0.018 RESID 13 (F): C 174.220 174.220 173.798 0.422 RESID 13 (F): CA 56.717 56.717 55.865 0.852 RESID 13 (F): CB 41.151 41.151 40.849 0.302 RESID 13 (F): H 7.147 7.147 7.280 -0.133 RESID 14 (S): N 116.456 116.456 113.470 2.986 RESID 14 (S): HA 5.162 5.162 5.146 0.016 RESID 14 (S): C 172.626 172.626 172.801 -0.175 RESID 14 (S): CA 57.390 57.390 57.459 -0.070 RESID 14 (S): CB 64.518 64.518 65.386 -0.868 RESID 14 (S): H 7.616 7.616 8.052 -0.436 RESID 15 (Y): N 122.384 122.384 122.524 -0.140 RESID 15 (Y): HA 5.206 5.206 4.850 0.356 RESID 15 (Y): C 172.543 172.543 173.208 -0.665 RESID 15 (Y): CA 55.946 55.946 56.471 -0.525 RESID 15 (Y): CB 43.227 43.227 42.413 0.814 RESID 15 (Y): H 8.558 8.558 9.202 -0.644 RESID 16 (P): HA 5.109 5.109 4.847 0.262 RESID 16 (P): C 176.475 176.475 176.594 -0.119 RESID 16 (P): CA 61.981 61.981 62.282 -0.301 RESID 16 (P): CB 32.662 32.662 32.046 0.616 RESID 17 (D): N 119.834 119.834 125.591 -5.757 RESID 17 (D): HA 5.739 5.739 4.951 0.788 RESID 17 (D): C 180.740 180.740 178.371 2.369 RESID 17 (D): CA 51.717 51.717 53.929 -2.212 RESID 17 (D): CB 42.561 42.561 42.919 -0.358 RESID 17 (D): H 8.643 8.643 8.939 -0.296 RESID 18 (I): N 118.340 118.340 122.056 -3.716 RESID 18 (I): HA 4.451 4.451 3.810 0.641 RESID 18 (I): C 175.742 175.742 176.914 -1.172 RESID 18 (I): CA 61.894 61.894 64.658 -2.764 RESID 18 (I): CB 39.240 39.240 38.258 0.983 RESID 18 (I): H 8.450 8.450 8.219 0.231 RESID 19 (N): N 119.377 119.377 116.169 3.208 RESID 19 (N): HA 5.015 5.015 4.633 0.382 RESID 19 (N): C 175.892 175.892 176.109 -0.217 RESID 19 (N): CA 53.307 53.307 54.074 -0.767 RESID 19 (N): CB 39.825 39.825 38.517 1.308 RESID 19 (N): H 8.376 8.376 8.630 -0.254 RESID 20 (G): N 109.535 109.535 108.415 1.120 RESID 20 (G): C 174.285 174.285 173.576 0.709 RESID 20 (G): CA 45.793 45.793 45.376 0.417 RESID 20 (G): H 8.539 8.539 8.351 0.188 RESID 21 (K): N 124.675 124.675 121.502 3.173 RESID 21 (K): HA 4.443 4.443 4.481 -0.038 RESID 21 (K): C 176.537 176.537 175.876 0.661 RESID 21 (K): CA 55.444 55.444 55.167 0.277 RESID 21 (K): CB 32.754 32.754 32.916 -0.162 RESID 21 (K): H 8.608 8.608 7.554 1.054 RESID 22 (T): N 120.666 120.666 124.619 -3.953 RESID 22 (T): HA 4.087 4.087 4.357 -0.270 RESID 22 (T): C 174.431 174.431 173.953 0.478 RESID 22 (T): CA 64.292 64.292 64.177 0.115 RESID 22 (T): CB 69.069 69.069 68.662 0.407 RESID 22 (T): H 8.595 8.595 8.671 -0.076 RESID 23 (V): N 131.207 131.207 129.682 1.525 RESID 23 (V): HA 4.192 4.192 4.376 -0.184 RESID 23 (V): C 174.244 174.244 174.656 -0.412 RESID 23 (V): CA 62.456 62.456 60.518 1.938 RESID 23 (V): CB 33.791 33.791 34.266 -0.475 RESID 23 (V): H 8.937 8.937 9.057 -0.120 RESID 24 (S): N 120.787 120.787 122.393 -1.606 RESID 24 (S): HA 5.407 5.407 5.206 0.201 RESID 24 (S): C 176.169 176.169 173.892 2.277 RESID 24 (S): CA 55.135 55.135 56.048 -0.913 RESID 24 (S): CB 65.646 65.646 65.566 0.080 RESID 24 (S): H 8.554 8.554 8.880 -0.326 RESID 25 (L): N 124.332 124.332 121.247 3.085 RESID 25 (L): HA 3.687 3.687 4.284 -0.597 RESID 25 (L): C 179.364 179.364 175.442 3.922 RESID 25 (L): CA 58.217 58.217 53.616 4.601 RESID 25 (L): CB 40.538 40.538 41.044 -0.506 RESID 25 (L): H 7.811 7.811 8.426 -0.615 RESID 26 (A): N 119.799 119.799 120.641 -0.842 RESID 26 (A): HA 3.993 3.993 4.333 -0.340 RESID 26 (A): C 179.719 179.719 178.798 0.921 RESID 26 (A): CA 54.663 54.663 53.156 1.507 RESID 26 (A): CB 18.323 18.323 19.712 -1.389 RESID 26 (A): H 8.099 8.099 7.408 0.691 RESID 27 (D): N 116.553 116.553 120.285 -3.732 RESID 27 (D): HA 4.473 4.473 4.395 0.078 RESID 27 (D): C 176.915 176.915 176.594 0.321 RESID 27 (D): CA 56.251 56.251 56.798 -0.548 RESID 27 (D): CB 40.788 40.788 40.523 0.265 RESID 27 (D): H 7.572 7.572 7.873 -0.301 RESID 28 (L): N 118.950 118.950 117.105 1.845 RESID 28 (L): HA 4.233 4.233 4.228 0.005 RESID 28 (L): C 175.542 175.542 176.148 -0.606 RESID 28 (L): CA 53.706 53.706 53.791 -0.085 RESID 28 (L): CB 41.049 41.049 41.895 -0.846 RESID 28 (L): H 7.363 7.363 7.395 -0.032 RESID 29 (K): N 118.429 118.429 120.437 -2.008 RESID 29 (K): HA 4.352 4.352 4.270 0.082 RESID 29 (K): C 178.063 178.063 178.092 -0.029 RESID 29 (K): CA 57.777 57.777 57.419 0.358 RESID 29 (K): CB 33.440 33.440 32.424 1.016 RESID 29 (K): H 6.780 6.780 7.179 -0.399 RESID 30 (G): N 112.426 112.426 110.864 1.562 RESID 30 (G): C 173.801 173.801 173.645 0.156 RESID 30 (G): CA 44.611 44.611 44.964 -0.353 RESID 30 (G): H 9.398 9.398 8.678 0.720 RESID 31 (K): N 119.295 119.295 118.994 0.301 RESID 31 (K): HA 4.152 4.152 4.597 -0.445 RESID 31 (K): C 173.862 173.862 174.977 -1.115 RESID 31 (K): CA 55.188 55.188 55.568 -0.380 RESID 31 (K): CB 36.968 36.968 35.427 1.541 RESID 31 (K): H 7.496 7.496 7.508 -0.012 RESID 32 (Y): N 116.984 116.984 121.260 -4.276 RESID 32 (Y): HA 4.157 4.157 4.471 -0.314 RESID 32 (Y): C 175.226 175.226 175.943 -0.717 RESID 32 (Y): CA 60.590 60.590 60.588 0.002 RESID 32 (Y): CB 39.121 39.121 39.042 0.079 RESID 32 (Y): H 7.521 7.521 8.125 -0.604 RESID 33 (I): N 118.052 118.052 119.809 -1.757 RESID 33 (I): HA 4.907 4.907 4.430 0.477 RESID 33 (I): C 174.308 174.308 174.441 -0.133 RESID 33 (I): CA 60.702 60.702 59.106 1.596 RESID 33 (I): CB 41.616 41.616 40.014 1.603 RESID 33 (I): H 8.467 8.467 8.956 -0.489 RESID 34 (Y): N 130.242 130.242 128.818 1.424 RESID 34 (Y): HA 5.526 5.526 5.197 0.329 RESID 34 (Y): C 174.245 174.245 173.474 0.771 RESID 34 (Y): CA 56.158 56.158 55.800 0.358 RESID 34 (Y): CB 40.133 40.133 41.046 -0.913 RESID 34 (Y): H 8.905 8.905 9.325 -0.420 RESID 35 (I): N 128.697 128.697 129.433 -0.736 RESID 35 (I): HA 5.342 5.342 5.229 0.113 RESID 35 (I): C 174.520 174.520 174.262 0.258 RESID 35 (I): CA 59.749 59.749 58.441 1.308 RESID 35 (I): CB 40.899 40.899 37.889 3.010 RESID 35 (I): H 9.445 9.445 8.101 1.344 RESID 36 (D): N 123.675 123.675 127.386 -3.711 RESID 36 (D): HA 4.848 4.848 5.487 -0.638 RESID 36 (D): C 174.385 174.385 174.845 -0.460 RESID 36 (D): CA 51.294 51.294 51.684 -0.391 RESID 36 (D): CB 41.778 41.778 45.767 -3.990 RESID 36 (D): H 8.875 8.875 8.298 0.577 RESID 37 (V): N 127.159 127.159 122.295 4.864 RESID 37 (V): HA 4.959 4.959 4.728 0.231 RESID 37 (V): C 175.046 175.046 175.374 -0.328 RESID 37 (V): CA 62.245 62.245 60.988 1.257 RESID 37 (V): CB 31.807 31.807 32.358 -0.550 RESID 37 (V): H 8.603 8.603 7.955 0.648 RESID 38 (W): N 124.161 124.161 126.045 -1.884 RESID 38 (W): HA 5.237 5.237 5.025 0.212 RESID 38 (W): C 171.995 171.995 173.645 -1.650 RESID 38 (W): CA 55.207 55.207 53.429 1.778 RESID 38 (W): CB 33.187 33.187 30.363 2.824 RESID 38 (W): H 8.562 8.562 8.391 0.171 RESID 39 (A): N 116.252 116.252 126.452 -10.200 RESID 39 (A): HA 3.678 3.678 4.018 -0.340 RESID 39 (A): C 178.664 178.664 176.417 2.247 RESID 39 (A): CA 51.466 51.466 50.425 1.041 RESID 39 (A): CB 22.341 22.341 21.448 0.893 RESID 39 (A): H 6.757 6.757 7.931 -1.174 RESID 40 (T): N 114.321 114.321 116.419 -2.098 RESID 40 (T): HA 3.907 3.907 4.627 -0.720 RESID 40 (T): C 175.885 175.885 175.045 0.840 RESID 40 (T): CA 65.447 65.447 63.721 1.726 RESID 40 (T): CB 70.106 70.106 69.599 0.507 RESID 40 (T): H 9.639 9.639 8.962 0.677 RESID 41 (W): N 114.483 114.483 120.842 -6.359 RESID 41 (W): HA 4.563 4.563 4.861 -0.298 RESID 41 (W): C 176.189 176.189 175.224 0.965 RESID 41 (W): CA 54.698 54.698 55.607 -0.909 RESID 41 (W): CB 29.977 29.977 28.606 1.371 RESID 41 (W): H 6.401 6.401 7.209 -0.808 RESID 42 (C): N 123.536 123.536 118.153 5.383 RESID 42 (C): HA 4.568 4.568 4.513 0.055 RESID 42 (C): C 175.726 175.726 175.136 0.590 RESID 42 (C): CA 58.700 58.700 57.520 1.180 RESID 42 (C): CB 27.121 27.121 30.122 -3.001 RESID 42 (C): H 6.883 6.883 6.981 -0.098 RESID 43 (G): N 120.977 120.977 109.726 11.251 RESID 43 (G): CA 49.204 49.204 46.209 2.995 RESID 43 (G): H 9.653 9.653 8.754 0.899 RESID 44 (P): HA 4.487 4.487 4.254 0.233 RESID 44 (P): C 179.956 179.956 178.827 1.129 RESID 44 (P): CA 65.642 65.642 65.406 0.236 RESID 44 (P): CB 32.578 32.578 31.484 1.094 RESID 45 (C): N 113.925 113.925 114.770 -0.845 RESID 45 (C): HA 4.313 4.313 4.186 0.127 RESID 45 (C): C 178.325 178.325 176.043 2.282 RESID 45 (C): CA 63.392 63.392 62.001 1.391 RESID 45 (C): CB 28.505 28.505 27.728 0.777 RESID 45 (C): H 7.676 7.676 8.363 -0.687 RESID 46 (R): N 120.336 120.336 119.013 1.323 RESID 46 (R): HA 4.069 4.069 4.222 -0.153 RESID 46 (R): C 180.446 180.446 178.254 2.192 RESID 46 (R): CA 59.785 59.785 58.672 1.113 RESID 46 (R): CB 29.868 29.868 29.846 0.022 RESID 46 (R): H 8.109 8.109 7.702 0.407 RESID 47 (G): N 105.408 105.408 107.761 -2.353 RESID 47 (G): C 175.258 175.258 175.432 -0.174 RESID 47 (G): CA 46.594 46.594 46.125 0.469 RESID 47 (G): H 8.466 8.466 7.917 0.549 RESID 48 (E): N 116.343 116.343 120.223 -3.880 RESID 48 (E): HA 4.525 4.525 4.526 -0.001 RESID 48 (E): C 176.535 176.535 177.906 -1.371 RESID 48 (E): CA 55.792 55.792 55.730 0.062 RESID 48 (E): CB 30.982 30.982 29.519 1.463 RESID 48 (E): H 7.050 7.050 8.244 -1.194 RESID 49 (L): N 118.652 118.652 121.653 -3.001 RESID 49 (L): HA 4.152 4.152 4.119 0.033 RESID 49 (L): C 176.832 176.832 176.879 -0.047 RESID 49 (L): CA 59.345 59.345 60.513 -1.168 RESID 49 (L): CB 38.496 38.496 39.410 -0.914 RESID 49 (L): H 7.385 7.385 7.306 0.079 RESID 50 (P): HA 4.253 4.253 4.147 0.106 RESID 50 (P): C 179.744 179.744 178.287 1.457 RESID 50 (P): CA 66.559 66.559 66.111 0.448 RESID 50 (P): CB 30.762 30.762 30.762 0.000 RESID 51 (A): N 120.418 120.418 119.836 0.582 RESID 51 (A): HA 4.145 4.145 4.275 -0.130 RESID 51 (A): C 180.329 180.329 179.847 0.482 RESID 51 (A): CA 54.434 54.434 54.455 -0.021 RESID 51 (A): CB 18.370 18.370 18.387 -0.017 RESID 51 (A): H 7.731 7.731 7.550 0.181 RESID 52 (L): N 121.506 121.506 120.964 0.542 RESID 52 (L): HA 3.988 3.988 3.934 0.054 RESID 52 (L): C 177.944 177.944 178.269 -0.325 RESID 52 (L): CA 58.327 58.327 58.044 0.283 RESID 52 (L): CB 42.382 42.382 42.141 0.241 RESID 52 (L): H 8.355 8.355 8.576 -0.221 RESID 53 (K): N 119.732 119.732 119.428 0.304 RESID 53 (K): HA 3.903 3.903 3.826 0.077 RESID 53 (K): C 179.030 179.030 178.828 0.202 RESID 53 (K): CA 59.846 59.846 59.921 -0.075 RESID 53 (K): CB 32.211 32.211 31.913 0.298 RESID 53 (K): H 8.148 8.148 8.520 -0.372 RESID 54 (E): N 117.779 117.779 119.693 -1.914 RESID 54 (E): HA 4.059 4.059 3.990 0.069 RESID 54 (E): C 179.646 179.646 179.092 0.554 RESID 54 (E): CA 59.625 59.625 59.580 0.045 RESID 54 (E): CB 29.567 29.567 29.565 0.002 RESID 54 (E): H 7.585 7.585 7.610 -0.025 RESID 55 (L): N 120.581 120.581 119.589 0.992 RESID 55 (L): HA 4.193 4.193 4.100 0.093 RESID 55 (L): C 178.557 178.557 178.725 -0.168 RESID 55 (L): CA 58.235 58.235 57.845 0.390 RESID 55 (L): CB 43.011 43.011 41.779 1.232 RESID 55 (L): H 8.096 8.096 7.803 0.293 RESID 56 (E): N 118.023 118.023 119.508 -1.485 RESID 56 (E): HA 3.177 3.177 2.463 0.714 RESID 56 (E): C 179.650 179.650 178.826 0.824 RESID 56 (E): CA 58.871 58.871 59.317 -0.446 RESID 56 (E): CB 26.985 26.985 29.320 -2.335 RESID 56 (E): H 8.181 8.181 8.515 -0.334 RESID 57 (E): N 117.828 117.828 115.879 1.949 RESID 57 (E): HA 4.104 4.104 4.099 0.005 RESID 57 (E): C 179.700 179.700 178.273 1.427 RESID 57 (E): CA 59.027 59.027 57.884 1.143 RESID 57 (E): CB 29.665 29.665 29.546 0.119 RESID 57 (E): H 7.762 7.762 8.232 -0.470 RESID 58 (K): N 120.896 120.896 118.890 2.006 RESID 58 (K): HA 3.979 3.979 4.041 -0.062 RESID 58 (K): C 178.715 178.715 178.174 0.541 RESID 58 (K): CA 59.078 59.078 58.824 0.254 RESID 58 (K): CB 32.980 32.980 33.057 -0.077 RESID 58 (K): H 8.410 8.410 7.862 0.548 RESID 59 (Y): N 113.713 113.713 115.504 -1.791 RESID 59 (Y): HA 4.312 4.312 4.545 -0.233 RESID 59 (Y): C 175.025 175.025 175.414 -0.389 RESID 59 (Y): CA 58.973 58.973 57.913 1.060 RESID 59 (Y): CB 37.434 37.434 38.492 -1.058 RESID 59 (Y): H 8.102 8.102 8.495 -0.393 RESID 60 (A): N 126.637 126.637 121.726 4.911 RESID 60 (A): HA 4.418 4.418 4.383 0.035 RESID 60 (A): C 179.208 179.208 177.306 1.902 RESID 60 (A): CA 54.534 54.534 53.404 1.130 RESID 60 (A): CB 18.589 18.589 19.171 -0.582 RESID 60 (A): H 7.201 7.201 7.340 -0.139 RESID 61 (G): N 111.816 111.816 108.033 3.783 RESID 61 (G): C 174.698 174.698 174.639 0.059 RESID 61 (G): CA 45.904 45.904 45.724 0.180 RESID 61 (G): H 9.184 9.184 8.787 0.397 RESID 62 (K): N 118.497 118.497 120.100 -1.603 RESID 62 (K): HA 4.879 4.879 4.555 0.324 RESID 62 (K): C 179.019 179.019 176.234 2.785 RESID 62 (K): CA 53.988 53.988 54.222 -0.235 RESID 62 (K): CB 33.840 33.840 33.494 0.346 RESID 62 (K): H 8.019 8.019 7.343 0.676 RESID 63 (D): N 122.982 122.982 121.575 1.407 RESID 63 (D): HA 4.527 4.527 4.731 -0.204 RESID 63 (D): C 174.065 174.065 175.042 -0.977 RESID 63 (D): CA 55.055 55.055 53.631 1.424 RESID 63 (D): CB 38.582 38.582 39.779 -1.197 RESID 63 (D): H 8.709 8.709 8.581 0.128 RESID 64 (I): N 122.219 122.219 112.568 9.651 RESID 64 (I): HA 4.607 4.607 4.622 -0.015 RESID 64 (I): C 174.627 174.627 173.842 0.785 RESID 64 (I): CA 59.712 59.712 58.891 0.821 RESID 64 (I): CB 42.133 42.133 41.470 0.663 RESID 64 (I): H 8.678 8.678 7.307 1.371 RESID 65 (H): N 125.584 125.584 120.297 5.287 RESID 65 (H): HA 5.043 5.043 4.962 0.081 RESID 65 (H): C 174.153 174.153 173.785 0.368 RESID 65 (H): CA 54.959 54.959 54.609 0.350 RESID 65 (H): CB 34.156 34.156 32.289 1.867 RESID 65 (H): H 9.204 9.204 8.417 0.787 RESID 66 (F): N 123.244 123.244 125.399 -2.155 RESID 66 (F): HA 5.210 5.210 4.632 0.578 RESID 66 (F): C 175.463 175.463 174.848 0.615 RESID 66 (F): CA 58.088 58.088 58.979 -0.891 RESID 66 (F): CB 39.637 39.637 38.521 1.116 RESID 66 (F): H 9.262 9.262 9.242 0.020 RESID 67 (V): N 126.201 126.201 125.999 0.202 RESID 67 (V): HA 4.834 4.834 4.807 0.027 RESID 67 (V): C 174.364 174.364 175.136 -0.772 RESID 67 (V): CA 60.724 60.724 61.242 -0.518 RESID 67 (V): CB 34.893 34.893 32.712 2.181 RESID 67 (V): H 8.843 8.843 9.213 -0.370 RESID 68 (S): N 124.528 124.528 122.969 1.559 RESID 68 (S): HA 5.585 5.585 5.355 0.230 RESID 68 (S): C 172.858 172.858 173.424 -0.566 RESID 68 (S): CA 57.282 57.282 57.682 -0.400 RESID 68 (S): CB 65.032 65.032 64.544 0.488 RESID 68 (S): H 9.243 9.243 8.396 0.847 RESID 69 (L): N 126.695 126.695 125.307 1.388 RESID 69 (L): HA 4.517 4.517 5.451 -0.934 RESID 69 (L): C 174.652 174.652 176.755 -2.103 RESID 69 (L): CA 52.827 52.827 53.725 -0.898 RESID 69 (L): CB 43.895 43.895 44.625 -0.730 RESID 69 (L): H 9.360 9.360 9.286 0.074 RESID 70 (S): N 116.379 116.379 119.671 -3.292 RESID 70 (S): HA 4.905 4.905 4.968 -0.063 RESID 70 (S): C 176.307 176.307 174.774 1.533 RESID 70 (S): CA 55.213 55.213 57.151 -1.938 RESID 70 (S): CB 63.519 63.519 63.764 -0.245 RESID 70 (S): H 7.981 7.981 8.827 -0.846 RESID 71 (C): N 124.670 124.670 120.855 3.815 RESID 71 (C): HA 4.958 4.958 4.487 0.471 RESID 71 (C): C 173.996 173.996 173.922 0.074 RESID 71 (C): CA 55.483 55.483 57.093 -1.610 RESID 71 (C): CB 28.112 28.112 27.519 0.593 RESID 71 (C): H 8.609 8.609 8.812 -0.203 RESID 72 (D): N 122.398 122.398 123.427 -1.029 RESID 72 (D): HA 4.292 4.292 4.848 -0.556 RESID 72 (D): C 176.653 176.653 176.145 0.508 RESID 72 (D): CA 56.782 56.782 55.027 1.755 RESID 72 (D): CB 41.526 41.526 41.023 0.503 RESID 72 (D): H 8.557 8.557 8.017 0.540 RESID 73 (K): HA 4.065 4.065 4.097 -0.032 RESID 73 (K): C 176.545 176.545 176.343 0.202 RESID 73 (K): CA 58.458 58.458 59.141 -0.683 RESID 73 (K): CB 32.641 32.641 32.212 0.429 RESID 74 (N): N 117.616 117.616 118.281 -0.665 RESID 74 (N): HA 4.905 4.905 4.860 0.045 RESID 74 (N): C 174.894 174.894 175.282 -0.388 RESID 74 (N): CA 51.521 51.521 52.146 -0.625 RESID 74 (N): CB 38.109 38.109 37.206 0.903 RESID 74 (N): H 8.625 8.625 7.982 0.643 RESID 75 (K): N 126.797 126.797 124.911 1.886 RESID 75 (K): HA 3.423 3.423 3.797 -0.374 RESID 75 (K): C 178.058 178.058 177.922 0.136 RESID 75 (K): CA 60.173 60.173 60.499 -0.327 RESID 75 (K): CB 33.291 33.291 32.408 0.883 RESID 75 (K): H 8.588 8.588 7.883 0.705 RESID 76 (K): N 117.875 117.875 119.905 -2.030 RESID 76 (K): HA 4.200 4.200 3.913 0.287 RESID 76 (K): C 178.791 178.791 178.324 0.467 RESID 76 (K): CA 58.608 58.608 59.866 -1.258 RESID 76 (K): CB 31.490 31.490 31.914 -0.424 RESID 76 (K): H 8.041 8.041 8.565 -0.524 RESID 77 (A): N 121.567 121.567 121.048 0.519 RESID 77 (A): HA 4.123 4.123 4.154 -0.031 RESID 77 (A): C 181.191 181.191 179.513 1.678 RESID 77 (A): CA 54.957 54.957 54.614 0.343 RESID 77 (A): CB 17.759 17.759 17.829 -0.070 RESID 77 (A): H 7.366 7.366 8.260 -0.894 RESID 78 (W): N 119.497 119.497 120.356 -0.859 RESID 78 (W): HA 4.077 4.077 4.191 -0.114 RESID 78 (W): C 175.942 175.942 177.103 -1.161 RESID 78 (W): CA 61.761 61.761 59.089 2.672 RESID 78 (W): CB 27.272 27.272 29.752 -2.480 RESID 78 (W): H 7.187 7.187 7.906 -0.719 RESID 79 (E): N 118.771 118.771 117.756 1.015 RESID 79 (E): HA 3.014 3.014 3.512 -0.498 RESID 79 (E): C 179.863 179.863 179.233 0.630 RESID 79 (E): CA 59.110 59.110 59.248 -0.138 RESID 79 (E): CB 30.220 30.220 28.401 1.819 RESID 79 (E): H 8.813 8.813 8.667 0.146 RESID 80 (N): N 115.964 115.964 117.886 -1.922 RESID 80 (N): HA 4.339 4.339 4.419 -0.080 RESID 80 (N): C 176.749 176.749 177.984 -1.235 RESID 80 (N): CA 56.035 56.035 55.763 0.272 RESID 80 (N): CB 38.489 38.489 38.293 0.196 RESID 80 (N): H 8.491 8.491 7.931 0.560 RESID 81 (M): N 119.670 119.670 121.517 -1.847 RESID 81 (M): HA 4.149 4.149 4.191 -0.042 RESID 81 (M): C 177.933 177.933 177.607 0.326 RESID 81 (M): CA 60.276 60.276 59.074 1.202 RESID 81 (M): CB 32.518 32.518 32.811 -0.293 RESID 81 (M): H 7.667 7.667 7.590 0.077 RESID 82 (V): N 117.634 117.634 118.261 -0.627 RESID 82 (V): HA 3.303 3.303 3.507 -0.204 RESID 82 (V): C 179.005 179.005 176.834 2.171 RESID 82 (V): CA 67.037 67.037 65.634 1.403 RESID 82 (V): CB 31.765 31.765 31.524 0.240 RESID 82 (V): H 8.338 8.338 7.700 0.638 RESID 83 (T): N 110.519 110.519 110.949 -0.430 RESID 83 (T): HA 3.983 3.983 4.199 -0.216 RESID 83 (T): C 177.591 177.591 175.751 1.840 RESID 83 (T): CA 65.431 65.431 64.533 0.898 RESID 83 (T): CB 69.156 69.156 68.749 0.407 RESID 83 (T): H 7.659 7.659 7.844 -0.185 RESID 84 (K): N 123.927 123.927 121.803 2.124 RESID 84 (K): HA 4.069 4.069 4.319 -0.250 RESID 84 (K): C 178.582 178.582 177.899 0.683 RESID 84 (K): CA 59.877 59.877 57.262 2.615 RESID 84 (K): CB 32.323 32.323 32.282 0.041 RESID 84 (K): H 8.665 8.665 7.342 1.323 RESID 85 (D): N 116.280 116.280 118.760 -2.480 RESID 85 (D): HA 4.750 4.750 4.610 0.140 RESID 85 (D): C 175.086 175.086 175.038 0.048 RESID 85 (D): CA 54.693 54.693 54.805 -0.112 RESID 85 (D): CB 39.685 39.685 42.014 -2.329 RESID 85 (D): H 8.179 8.179 8.226 -0.047 RESID 86 (Q): N 116.258 116.258 115.495 0.763 RESID 86 (Q): HA 3.908 3.908 3.918 -0.010 RESID 86 (Q): C 175.659 175.659 174.333 1.326 RESID 86 (Q): CA 56.171 56.171 56.244 -0.073 RESID 86 (Q): CB 26.290 26.290 26.152 0.138 RESID 86 (Q): H 7.431 7.431 7.770 -0.339 RESID 87 (L): N 117.031 117.031 122.545 -5.514 RESID 87 (L): HA 4.090 4.090 4.437 -0.347 RESID 87 (L): C 178.225 178.225 176.108 2.117 RESID 87 (L): CA 55.932 55.932 54.328 1.604 RESID 87 (L): CB 41.202 41.202 43.173 -1.971 RESID 87 (L): H 7.736 7.736 7.770 -0.034 RESID 88 (K): N 122.367 122.367 122.816 -0.449 RESID 88 (K): HA 4.636 4.636 4.625 0.011 RESID 88 (K): C 177.538 177.538 175.918 1.620 RESID 88 (K): CA 54.930 54.930 54.342 0.588 RESID 88 (K): CB 33.316 33.316 34.268 -0.952 RESID 88 (K): H 8.496 8.496 7.949 0.547 RESID 89 (G): N 108.452 108.452 108.184 0.268 RESID 89 (G): C 173.781 173.781 173.533 0.248 RESID 89 (G): CA 45.358 45.358 44.675 0.683 RESID 89 (G): H 8.497 8.497 8.092 0.405 RESID 90 (I): N 123.295 123.295 124.662 -1.367 RESID 90 (I): HA 4.371 4.371 4.333 0.038 RESID 90 (I): C 175.606 175.606 174.094 1.512 RESID 90 (I): CA 62.001 62.001 60.899 1.102 RESID 90 (I): CB 38.036 38.036 38.176 -0.140 RESID 90 (I): H 8.728 8.728 8.000 0.728 RESID 91 (Q): N 128.632 128.632 126.438 2.194 RESID 91 (Q): HA 4.766 4.766 4.451 0.315 RESID 91 (Q): C 174.618 174.618 174.625 -0.007 RESID 91 (Q): CA 54.850 54.850 53.828 1.022 RESID 91 (Q): CB 28.341 28.341 29.887 -1.546 RESID 91 (Q): H 8.762 8.762 8.592 0.170 RESID 92 (L): N 120.830 120.830 125.632 -4.802 RESID 92 (L): HA 5.580 5.580 4.913 0.667 RESID 92 (L): C 176.828 176.828 175.455 1.373 RESID 92 (L): CA 52.801 52.801 54.202 -1.401 RESID 92 (L): CB 44.210 44.210 44.688 -0.478 RESID 92 (L): H 9.011 9.011 9.408 -0.397 RESID 93 (H): N 121.481 121.481 122.269 -0.788 RESID 93 (H): HA 3.931 3.931 4.998 -1.067 RESID 93 (H): C 173.590 173.590 173.372 0.218 RESID 93 (H): CA 56.583 56.583 55.266 1.317 RESID 93 (H): CB 32.250 32.250 32.984 -0.734 RESID 93 (H): H 8.038 8.038 9.025 -0.987 RESID 94 (M): N 121.881 121.881 125.376 -3.495 RESID 94 (M): HA 3.866 3.866 3.663 0.203 RESID 94 (M): C 177.035 177.035 175.804 1.231 RESID 94 (M): CA 55.189 55.189 57.471 -2.281 RESID 94 (M): CB 33.993 33.993 33.116 0.877 RESID 94 (M): H 8.039 8.039 8.260 -0.221 RESID 95 (G): N 104.041 104.041 104.998 -0.957 RESID 95 (G): C 174.251 174.251 172.899 1.352 RESID 95 (G): CA 46.580 46.580 44.922 1.657 RESID 95 (G): H 5.666 5.666 7.690 -2.024 RESID 96 (T): N 114.114 114.114 116.870 -2.756 RESID 96 (T): HA 4.211 4.211 4.503 -0.292 RESID 96 (T): C 175.122 175.122 173.620 1.502 RESID 96 (T): CA 61.339 61.339 61.392 -0.053 RESID 96 (T): CB 68.615 68.615 68.949 -0.334 RESID 96 (T): H 8.517 8.517 8.130 0.387 RESID 97 (D): N 121.892 121.892 124.187 -2.295 RESID 97 (D): HA 4.585 4.585 4.720 -0.135 RESID 97 (D): C 178.241 178.241 176.735 1.506 RESID 97 (D): CA 55.800 55.800 54.599 1.201 RESID 97 (D): CB 43.129 43.129 39.166 3.963 RESID 97 (D): H 7.563 7.563 8.381 -0.818 RESID 98 (R): N 127.508 127.508 121.356 6.152 RESID 98 (R): HA 4.392 4.392 4.238 0.154 RESID 98 (R): C 176.724 176.724 177.302 -0.578 RESID 98 (R): CA 55.939 55.939 57.182 -1.243 RESID 98 (R): CB 30.291 30.291 29.439 0.852 RESID 98 (R): H 9.225 9.225 7.897 1.328 RESID 99 (T): N 116.384 116.384 117.698 -1.314 RESID 99 (T): HA 3.987 3.987 4.061 -0.074 RESID 99 (T): C 176.969 176.969 176.488 0.481 RESID 99 (T): CA 67.714 67.714 66.947 0.767 RESID 99 (T): CB 68.777 68.777 68.499 0.278 RESID 99 (T): H 8.382 8.382 8.105 0.277 RESID 100 (F): N 123.232 123.232 121.661 1.571 RESID 100 (F): HA 4.173 4.173 4.451 -0.278 RESID 100 (F): C 177.010 177.010 176.432 0.578 RESID 100 (F): CA 61.923 61.923 60.578 1.345 RESID 100 (F): CB 40.762 40.762 39.457 1.305 RESID 100 (F): H 7.998 7.998 7.988 0.010 RESID 101 (M): N 115.968 115.968 119.367 -3.399 RESID 101 (M): HA 3.975 3.975 4.033 -0.058 RESID 101 (M): C 178.763 178.763 177.967 0.796 RESID 101 (M): CA 58.552 58.552 59.017 -0.465 RESID 101 (M): CB 32.593 32.593 31.619 0.974 RESID 101 (M): H 7.828 7.828 7.535 0.293 RESID 102 (D): N 117.553 117.553 118.731 -1.178 RESID 102 (D): HA 4.522 4.522 4.537 -0.015 RESID 102 (D): C 179.503 179.503 178.812 0.691 RESID 102 (D): CA 56.890 56.890 57.068 -0.178 RESID 102 (D): CB 39.926 39.926 40.835 -0.909 RESID 102 (D): H 8.828 8.828 8.188 0.640 RESID 103 (A): N 122.984 122.984 123.150 -0.166 RESID 103 (A): HA 3.986 3.986 4.069 -0.083 RESID 103 (A): C 178.782 178.782 178.361 0.421 RESID 103 (A): CA 55.094 55.094 54.304 0.790 RESID 103 (A): CB 18.563 18.563 18.258 0.305 RESID 103 (A): H 7.567 7.567 7.426 0.141 RESID 104 (Y): N 112.159 112.159 114.449 -2.290 RESID 104 (Y): HA 4.224 4.224 4.379 -0.155 RESID 104 (Y): C 173.821 173.821 174.988 -1.167 RESID 104 (Y): CA 58.498 58.498 57.117 1.381 RESID 104 (Y): CB 38.393 38.393 39.202 -0.809 RESID 104 (Y): H 7.203 7.203 7.202 0.001 RESID 105 (L): N 119.433 119.433 116.414 3.019 RESID 105 (L): HA 3.985 3.985 4.005 -0.020 RESID 105 (L): C 176.721 176.721 176.363 0.358 RESID 105 (L): CA 55.785 55.785 55.563 0.222 RESID 105 (L): CB 38.443 38.443 39.600 -1.157 RESID 105 (L): H 7.582 7.582 7.726 -0.144 RESID 106 (I): N 119.575 119.575 113.236 6.339 RESID 106 (I): HA 4.002 4.002 4.363 -0.361 RESID 106 (I): C 175.459 175.459 174.900 0.559 RESID 106 (I): CA 62.043 62.043 59.670 2.373 RESID 106 (I): CB 36.335 36.335 37.303 -0.969 RESID 106 (I): H 8.774 8.774 8.159 0.615 RESID 107 (N): N 126.514 126.514 119.096 7.418 RESID 107 (N): HA 4.863 4.863 4.528 0.335 RESID 107 (N): C 174.584 174.584 175.959 -1.375 RESID 107 (N): CA 53.112 53.112 54.107 -0.995 RESID 107 (N): CB 38.977 38.977 37.822 1.155 RESID 107 (N): H 8.364 8.364 8.142 0.222 RESID 108 (G): N 108.469 108.469 108.682 -0.213 RESID 108 (G): C 171.245 171.245 173.204 -1.959 RESID 108 (G): CA 45.269 45.269 44.537 0.732 RESID 108 (G): H 7.678 7.678 7.955 -0.277 RESID 109 (I): N 112.817 112.817 121.750 -8.933 RESID 109 (I): HA 4.406 4.406 4.520 -0.114 RESID 109 (I): C 173.498 173.498 174.145 -0.647 RESID 109 (I): CA 58.384 58.384 56.987 1.397 RESID 109 (I): CB 40.322 40.322 38.400 1.922 RESID 109 (I): H 7.868 7.868 7.660 0.208 RESID 110 (P): HA 4.742 4.742 4.424 0.318 RESID 110 (P): C 175.715 175.715 175.619 0.096 RESID 110 (P): CA 62.277 62.277 62.278 -0.001 RESID 110 (P): CB 36.368 36.368 32.570 3.798 RESID 111 (R): N 122.358 122.358 119.999 2.359 RESID 111 (R): HA 4.469 4.469 4.006 0.463 RESID 111 (R): C 171.541 171.541 174.547 -3.006 RESID 111 (R): CA 54.356 54.356 54.217 0.139 RESID 111 (R): CB 33.430 33.430 33.483 -0.053 RESID 111 (R): H 7.732 7.732 8.382 -0.650 RESID 112 (F): N 125.103 125.103 120.050 5.053 RESID 112 (F): HA 5.773 5.773 4.852 0.921 RESID 112 (F): C 175.097 175.097 174.688 0.409 RESID 112 (F): CA 55.791 55.791 55.836 -0.045 RESID 112 (F): CB 40.928 40.928 39.104 1.824 RESID 112 (F): H 8.929 8.929 7.388 1.541 RESID 113 (I): N 123.778 123.778 122.881 0.897 RESID 113 (I): HA 4.543 4.543 5.040 -0.497 RESID 113 (I): C 173.197 173.197 174.359 -1.162 RESID 113 (I): CA 60.286 60.286 59.569 0.717 RESID 113 (I): CB 44.246 44.246 41.820 2.426 RESID 113 (I): H 8.873 8.873 8.854 0.019 RESID 114 (L): N 127.146 127.146 127.078 0.068 RESID 114 (L): HA 6.014 6.014 5.382 0.632 RESID 114 (L): C 175.080 175.080 174.587 0.493 RESID 114 (L): CA 53.401 53.401 53.660 -0.259 RESID 114 (L): CB 47.370 47.370 46.533 0.837 RESID 114 (L): H 8.974 8.974 8.828 0.146 RESID 115 (L): N 128.323 128.323 124.900 3.423 RESID 115 (L): HA 5.432 5.432 5.191 0.241 RESID 115 (L): C 176.660 176.660 175.763 0.897 RESID 115 (L): CA 53.077 53.077 53.742 -0.665 RESID 115 (L): CB 44.584 44.584 46.058 -1.474 RESID 115 (L): H 9.874 9.874 9.361 0.513 RESID 116 (D): N 119.834 119.834 122.279 -2.445 RESID 116 (D): HA 4.935 4.935 4.733 0.202 RESID 116 (D): C 176.898 176.898 177.299 -0.401 RESID 116 (D): CA 52.305 52.305 53.642 -1.337 RESID 116 (D): CB 41.028 41.028 42.532 -1.504 RESID 116 (D): H 9.357 9.357 8.837 0.520 RESID 117 (R): N 113.356 113.356 120.434 -7.078 RESID 117 (R): HA 3.717 3.717 3.970 -0.253 RESID 117 (R): C 177.105 177.105 177.473 -0.368 RESID 117 (R): CA 58.185 58.185 60.010 -1.825 RESID 117 (R): CB 30.437 30.437 29.885 0.552 RESID 117 (R): H 7.697 7.697 8.080 -0.383 RESID 118 (D): N 117.226 117.226 116.296 0.930 RESID 118 (D): HA 4.895 4.895 4.519 0.376 RESID 118 (D): C 176.657 176.657 176.278 0.379 RESID 118 (D): CA 53.517 53.517 54.012 -0.495 RESID 118 (D): CB 42.556 42.556 40.782 1.774 RESID 118 (D): H 8.456 8.456 7.944 0.512 RESID 119 (G): N 109.074 109.074 107.141 1.933 RESID 119 (G): C 173.355 173.355 174.199 -0.844 RESID 119 (G): CA 46.256 46.256 45.389 0.867 RESID 119 (G): H 8.183 8.183 8.362 -0.179 RESID 120 (K): N 120.744 120.744 121.268 -0.524 RESID 120 (K): HA 4.533 4.533 4.463 0.070 RESID 120 (K): C 177.229 177.229 176.478 0.751 RESID 120 (K): CA 55.287 55.287 55.158 0.129 RESID 120 (K): CB 32.581 32.581 32.745 -0.164 RESID 120 (K): H 8.449 8.449 7.446 1.003 RESID 121 (I): N 121.221 121.221 128.155 -6.934 RESID 121 (I): HA 3.886 3.886 3.788 0.098 RESID 121 (I): C 177.819 177.819 176.292 1.527 RESID 121 (I): CA 63.915 63.915 63.880 0.035 RESID 121 (I): CB 39.390 39.390 37.378 2.012 RESID 121 (I): H 8.715 8.715 8.828 -0.113 RESID 122 (I): N 127.165 127.165 128.285 -1.120 RESID 122 (I): HA 4.341 4.341 4.293 0.048 RESID 122 (I): C 176.978 176.978 176.676 0.302 RESID 122 (I): CA 63.719 63.719 61.836 1.883 RESID 122 (I): CB 38.652 38.652 38.665 -0.013 RESID 122 (I): H 8.974 8.974 8.671 0.303 RESID 123 (S): N 111.227 111.227 116.139 -4.912 RESID 123 (S): HA 4.738 4.738 4.751 -0.013 RESID 123 (S): C 174.184 174.184 173.722 0.462 RESID 123 (S): CA 57.383 57.383 57.005 0.378 RESID 123 (S): CB 65.326 65.326 65.000 0.326 RESID 123 (S): H 7.850 7.850 8.388 -0.538 RESID 124 (A): N 131.373 131.373 127.483 3.890 RESID 124 (A): HA 4.485 4.485 4.116 0.369 RESID 124 (A): C 175.147 175.147 175.649 -0.502 RESID 124 (A): CA 53.035 53.035 54.077 -1.042 RESID 124 (A): CB 18.662 18.662 19.222 -0.560 RESID 124 (A): H 9.384 9.384 8.934 0.450 RESID 125 (N): N 119.476 119.476 110.674 8.802 RESID 125 (N): HA 5.056 5.056 5.529 -0.473 RESID 125 (N): C 173.593 173.593 174.312 -0.719 RESID 125 (N): CA 52.352 52.352 52.084 0.268 RESID 125 (N): CB 38.304 38.304 40.708 -2.404 RESID 125 (N): H 8.191 8.191 7.611 0.580 RESID 126 (M): N 122.705 122.705 123.114 -0.409 RESID 126 (M): HA 4.585 4.585 4.624 -0.039 RESID 126 (M): C 175.215 175.215 175.469 -0.254 RESID 126 (M): CA 53.849 53.849 56.439 -2.590 RESID 126 (M): CB 31.312 31.312 33.888 -2.576 RESID 126 (M): H 8.376 8.376 9.397 -1.021 RESID 127 (T): N 111.016 111.016 110.354 0.662 RESID 127 (T): HA 4.291 4.291 4.066 0.225 RESID 127 (T): C 174.574 174.574 172.861 1.713 RESID 127 (T): CA 62.085 62.085 61.544 0.541 RESID 127 (T): CB 69.733 69.733 70.680 -0.947 RESID 127 (T): H 7.714 7.714 7.751 -0.037 RESID 128 (R): N 118.722 118.722 120.655 -1.933 RESID 128 (R): HA 3.308 3.308 4.269 -0.961 RESID 128 (R): C 176.978 176.978 174.151 2.827 RESID 128 (R): CA 54.727 54.727 54.135 0.592 RESID 128 (R): CB 29.598 29.598 31.453 -1.855 RESID 128 (R): H 8.658 8.658 7.253 1.405 RESID 129 (P): HA 3.933 3.933 4.714 -0.781 RESID 129 (P): C 175.794 175.794 177.419 -1.625 RESID 129 (P): CA 66.549 66.549 65.544 1.005 RESID 129 (P): CB 31.677 31.677 32.107 -0.430 RESID 130 (S): N 108.696 108.696 112.597 -3.901 RESID 130 (S): HA 3.988 3.988 4.556 -0.568 RESID 130 (S): C 174.445 174.445 173.353 1.092 RESID 130 (S): CA 58.911 58.911 56.870 2.041 RESID 130 (S): CB 62.680 62.680 63.191 -0.511 RESID 130 (S): H 8.375 8.375 7.853 0.522 RESID 131 (D): N 126.377 126.377 124.003 2.374 RESID 131 (D): HA 4.872 4.872 4.908 -0.036 RESID 131 (D): C 176.879 176.879 175.206 1.673 RESID 131 (D): CA 51.195 51.195 52.207 -1.012 RESID 131 (D): CB 42.816 42.816 43.324 -0.508 RESID 131 (D): H 7.514 7.514 7.793 -0.279 RESID 132 (P): HA 4.392 4.392 4.013 0.379 RESID 132 (P): C 178.097 178.097 178.379 -0.282 RESID 132 (P): CA 65.079 65.079 65.179 -0.100 RESID 132 (P): CB 32.409 32.409 31.917 0.492 RESID 133 (K): N 116.306 116.306 116.828 -0.522 RESID 133 (K): HA 3.958 3.958 4.005 -0.047 RESID 133 (K): C 179.532 179.532 179.041 0.491 RESID 133 (K): CA 58.521 58.521 59.084 -0.563 RESID 133 (K): CB 32.191 32.191 31.658 0.533 RESID 133 (K): H 8.842 8.842 8.821 0.021 RESID 134 (T): N 120.833 120.833 115.641 5.192 RESID 134 (T): HA 3.147 3.147 3.621 -0.474 RESID 134 (T): C 173.356 173.356 175.077 -1.721 RESID 134 (T): CA 66.383 66.383 66.188 0.195 RESID 134 (T): CB 66.847 66.847 67.994 -1.147 RESID 134 (T): H 8.292 8.292 7.521 0.771 RESID 135 (A): N 121.720 121.720 122.975 -1.255 RESID 135 (A): HA 3.583 3.583 3.272 0.311 RESID 135 (A): C 178.902 178.902 179.203 -0.301 RESID 135 (A): CA 54.999 54.999 54.475 0.524 RESID 135 (A): CB 17.775 17.775 17.813 -0.038 RESID 135 (A): H 7.030 7.030 7.110 -0.080 RESID 136 (E): N 114.623 114.623 119.171 -4.548 RESID 136 (E): HA 3.922 3.922 3.849 0.073 RESID 136 (E): C 179.199 179.199 178.919 0.280 RESID 136 (E): CA 59.837 59.837 59.217 0.620 RESID 136 (E): CB 29.786 29.786 29.398 0.388 RESID 136 (E): H 7.216 7.216 8.565 -1.349 RESID 137 (K): N 120.789 120.789 119.798 0.991 RESID 137 (K): HA 4.204 4.204 3.921 0.283 RESID 137 (K): C 178.834 178.834 178.800 0.034 RESID 137 (K): CA 57.343 57.343 58.996 -1.653 RESID 137 (K): CB 30.463 30.463 31.798 -1.335 RESID 137 (K): H 7.681 7.681 7.667 0.014 RESID 138 (F): N 118.373 118.373 117.272 1.101 RESID 138 (F): HA 4.033 4.033 4.123 -0.090 RESID 138 (F): C 178.027 178.027 177.946 0.081 RESID 138 (F): CA 57.507 57.507 59.584 -2.077 RESID 138 (F): CB 35.889 35.889 37.798 -1.909 RESID 138 (F): H 8.059 8.059 7.083 0.976 RESID 139 (N): N 117.611 117.611 117.616 -0.005 RESID 139 (N): HA 4.404 4.404 4.407 -0.003 RESID 139 (N): C 178.190 178.190 177.849 0.341 RESID 139 (N): CA 56.224 56.224 56.193 0.031 RESID 139 (N): CB 36.734 36.734 37.880 -1.146 RESID 139 (N): H 8.683 8.683 8.748 -0.065 RESID 140 (E): N 121.432 121.432 120.634 0.798 RESID 140 (E): HA 4.005 4.005 4.007 -0.002 RESID 140 (E): C 179.751 179.751 179.446 0.305 RESID 140 (E): CA 59.310 59.310 59.576 -0.266 RESID 140 (E): CB 30.055 30.055 29.725 0.330 RESID 140 (E): H 7.868 7.868 8.475 -0.607 RESID 141 (L): N 119.968 119.968 117.783 2.185 RESID 141 (L): HA 4.016 4.016 4.272 -0.256 RESID 141 (L): C 179.293 179.293 178.424 0.869 RESID 141 (L): CA 57.436 57.436 57.778 -0.342 RESID 141 (L): CB 41.183 41.183 41.795 -0.612 RESID 141 (L): H 8.303 8.303 7.790 0.513 RESID 142 (L): N 115.040 115.040 119.509 -4.469 RESID 142 (L): HA 4.384 4.384 4.466 -0.082 RESID 142 (L): C 178.002 178.002 177.510 0.492 RESID 142 (L): CA 55.279 55.279 55.387 -0.108 RESID 142 (L): CB 42.646 42.646 42.298 0.348 RESID 142 (L): H 8.230 8.230 7.877 0.353 RESID 143 (G): N 108.977 108.977 106.166 2.811 RESID 143 (G): C 175.216 175.216 174.278 0.938 RESID 143 (G): CA 46.741 46.741 45.335 1.406 RESID 143 (G): H 7.762 7.762 7.745 0.017 RESID 144 (L): N 119.660 119.660 120.350 -0.690 RESID 144 (L): HA 4.488 4.488 4.444 0.044 RESID 144 (L): C 177.375 177.375 176.999 0.376 RESID 144 (L): CA 54.525 54.525 56.082 -1.557 RESID 144 (L): CB 42.773 42.773 42.693 0.080 RESID 144 (L): H 8.241 8.241 8.131 0.110 RESID 145 (E): N 119.959 119.959 116.149 3.810 RESID 145 (E): HA 4.241 4.241 3.867 0.374 RESID 145 (E): C 177.075 177.075 176.658 0.417 RESID 145 (E): CA 56.799 56.799 58.825 -2.026 RESID 145 (E): CB 30.168 30.168 28.454 1.714 RESID 145 (E): H 8.410 8.410 8.124 0.286 RESID 146 (G): N 109.412 109.412 106.178 3.234 RESID 146 (G): C 174.276 174.276 173.710 0.566 RESID 146 (G): CA 45.445 45.445 44.413 1.032 RESID 146 (G): H 8.422 8.422 8.080 0.342 RESID 151 (H): HA 4.656 4.656 4.420 0.236 RESID 151 (H): C 173.990 173.990 173.192 0.798 RESID 151 (H): CA 56.044 56.044 56.474 -0.430 RESID 151 (H): CB 30.076 30.076 30.515 -0.439 N HA C CA CB H RESID 3 (L): ----- -0.570 0.159 1.905 -1.292 ----- RESID 4 (R): 2.031 -0.083 0.905 -0.808 0.645 -0.281 RESID 5 (S): 4.805 -0.217 1.316 0.392 0.660 0.481 RESID 6 (G): 0.179 ----- 1.119 0.034 ----- 1.020 RESID 7 (N): -0.888 -0.171 -0.954 0.250 0.014 -0.243 RESID 8 (P): ----- -0.177 0.037 0.848 -0.655 ----- RESID 9 (S): 0.940 -0.287 0.023 0.834 -0.540 0.083 RESID 10 (A): 4.161 -0.469 -0.685 -0.323 1.662 -0.586 RESID 11 (A): 1.154 -0.415 1.064 0.205 -0.729 0.371 RESID 12 (S): 0.759 -0.242 0.727 0.356 -0.766 0.314 RESID 13 (F): -3.649 0.018 0.422 0.852 0.302 -0.133 RESID 14 (S): 2.986 0.016 -0.175 -0.070 -0.868 -0.436 RESID 15 (Y): -0.140 0.356 -0.665 -0.525 0.814 -0.644 RESID 16 (P): ----- 0.262 -0.119 -0.301 0.616 ----- RESID 17 (D): -5.757 0.788 2.369 -2.212 -0.358 -0.296 RESID 18 (I): -3.716 0.641 -1.172 -2.764 0.983 0.231 RESID 19 (N): 3.208 0.382 -0.217 -0.767 1.308 -0.254 RESID 20 (G): 1.120 ----- 0.709 0.417 ----- 0.188 RESID 21 (K): 3.173 -0.038 0.661 0.277 -0.162 1.054 RESID 22 (T): -3.953 -0.270 0.478 0.115 0.407 -0.076 RESID 23 (V): 1.525 -0.184 -0.412 1.938 -0.475 -0.120 RESID 24 (S): -1.606 0.201 2.277 -0.913 0.080 -0.326 RESID 25 (L): 3.085 -0.597 3.922 4.601 -0.506 -0.615 RESID 26 (A): -0.842 -0.340 0.921 1.507 -1.389 0.691 RESID 27 (D): -3.732 0.078 0.321 -0.548 0.265 -0.301 RESID 28 (L): 1.845 0.005 -0.606 -0.085 -0.846 -0.032 RESID 29 (K): -2.008 0.082 -0.029 0.358 1.016 -0.399 RESID 30 (G): 1.562 ----- 0.156 -0.353 ----- 0.720 RESID 31 (K): 0.301 -0.445 -1.115 -0.380 1.541 -0.012 RESID 32 (Y): -4.276 -0.314 -0.717 0.002 0.079 -0.604 RESID 33 (I): -1.757 0.477 -0.133 1.596 1.603 -0.489 RESID 34 (Y): 1.424 0.329 0.771 0.358 -0.913 -0.420 RESID 35 (I): -0.736 0.113 0.258 1.308 3.010 1.344 RESID 36 (D): -3.711 -0.638 -0.460 -0.391 -3.990 0.577 RESID 37 (V): 4.864 0.231 -0.328 1.257 -0.550 0.648 RESID 38 (W): -1.884 0.212 -1.650 1.778 2.824 0.171 RESID 39 (A): -10.200 -0.340 2.247 1.041 0.893 -1.174 RESID 40 (T): -2.098 -0.720 0.840 1.726 0.507 0.677 RESID 41 (W): -6.359 -0.298 0.965 -0.909 1.371 -0.808 RESID 42 (C): 5.383 0.055 0.590 1.180 -3.001 -0.098 RESID 43 (G): 11.251 ----- ----- 2.995 ----- 0.899 RESID 44 (P): ----- 0.233 1.129 0.236 1.094 ----- RESID 45 (C): -0.845 0.127 2.282 1.391 0.777 -0.687 RESID 46 (R): 1.323 -0.153 2.192 1.113 0.022 0.407 RESID 47 (G): -2.353 ----- -0.174 0.469 ----- 0.549 RESID 48 (E): -3.880 -0.001 -1.371 0.062 1.463 -1.194 RESID 49 (L): -3.001 0.033 -0.047 -1.168 -0.914 0.079 RESID 50 (P): ----- 0.106 1.457 0.448 0.000 ----- RESID 51 (A): 0.582 -0.130 0.482 -0.021 -0.017 0.181 RESID 52 (L): 0.542 0.054 -0.325 0.283 0.241 -0.221 RESID 53 (K): 0.304 0.077 0.202 -0.075 0.298 -0.372 RESID 54 (E): -1.914 0.069 0.554 0.045 0.002 -0.025 RESID 55 (L): 0.992 0.093 -0.168 0.390 1.232 0.293 RESID 56 (E): -1.485 0.714 0.824 -0.446 -2.335 -0.334 RESID 57 (E): 1.949 0.005 1.427 1.143 0.119 -0.470 RESID 58 (K): 2.006 -0.062 0.541 0.254 -0.077 0.548 RESID 59 (Y): -1.791 -0.233 -0.389 1.060 -1.058 -0.393 RESID 60 (A): 4.911 0.035 1.902 1.130 -0.582 -0.139 RESID 61 (G): 3.783 ----- 0.059 0.180 ----- 0.397 RESID 62 (K): -1.603 0.324 2.785 -0.235 0.346 0.676 RESID 63 (D): 1.407 -0.204 -0.977 1.424 -1.197 0.128 RESID 64 (I): 9.651 -0.015 0.785 0.821 0.663 1.371 RESID 65 (H): 5.287 0.081 0.368 0.350 1.867 0.787 RESID 66 (F): -2.155 0.578 0.615 -0.891 1.116 0.020 RESID 67 (V): 0.202 0.027 -0.772 -0.518 2.181 -0.370 RESID 68 (S): 1.559 0.230 -0.566 -0.400 0.488 0.847 RESID 69 (L): 1.388 -0.934 -2.103 -0.898 -0.730 0.074 RESID 70 (S): -3.292 -0.063 1.533 -1.938 -0.245 -0.846 RESID 71 (C): 3.815 0.471 0.074 -1.610 0.593 -0.203 RESID 72 (D): -1.029 -0.556 0.508 1.755 0.503 0.540 RESID 73 (K): ----- -0.032 0.202 -0.683 0.429 ----- RESID 74 (N): -0.665 0.045 -0.388 -0.625 0.903 0.643 RESID 75 (K): 1.886 -0.374 0.136 -0.327 0.883 0.705 RESID 76 (K): -2.030 0.287 0.467 -1.258 -0.424 -0.524 RESID 77 (A): 0.519 -0.031 1.678 0.343 -0.070 -0.894 RESID 78 (W): -0.859 -0.114 -1.161 2.672 -2.480 -0.719 RESID 79 (E): 1.015 -0.498 0.630 -0.138 1.819 0.146 RESID 80 (N): -1.922 -0.080 -1.235 0.272 0.196 0.560 RESID 81 (M): -1.847 -0.042 0.326 1.202 -0.293 0.077 RESID 82 (V): -0.627 -0.204 2.171 1.403 0.240 0.638 RESID 83 (T): -0.430 -0.216 1.840 0.898 0.407 -0.185 RESID 84 (K): 2.124 -0.250 0.683 2.615 0.041 1.323 RESID 85 (D): -2.480 0.140 0.048 -0.112 -2.329 -0.047 RESID 86 (Q): 0.763 -0.010 1.326 -0.073 0.138 -0.339 RESID 87 (L): -5.514 -0.347 2.117 1.604 -1.971 -0.034 RESID 88 (K): -0.449 0.011 1.620 0.588 -0.952 0.547 RESID 89 (G): 0.268 ----- 0.248 0.683 ----- 0.405 RESID 90 (I): -1.367 0.038 1.512 1.102 -0.140 0.728 RESID 91 (Q): 2.194 0.315 -0.007 1.022 -1.546 0.170 RESID 92 (L): -4.802 0.667 1.373 -1.401 -0.478 -0.397 RESID 93 (H): -0.788 -1.067 0.218 1.317 -0.734 -0.987 RESID 94 (M): -3.495 0.203 1.231 -2.281 0.877 -0.221 RESID 95 (G): -0.957 ----- 1.352 1.657 ----- -2.024 RESID 96 (T): -2.756 -0.292 1.502 -0.053 -0.334 0.387 RESID 97 (D): -2.295 -0.135 1.506 1.201 3.963 -0.818 RESID 98 (R): 6.152 0.154 -0.578 -1.243 0.852 1.328 RESID 99 (T): -1.314 -0.074 0.481 0.767 0.278 0.277 RESID 100 (F): 1.571 -0.278 0.578 1.345 1.305 0.010 RESID 101 (M): -3.399 -0.058 0.796 -0.465 0.974 0.293 RESID 102 (D): -1.178 -0.015 0.691 -0.178 -0.909 0.640 RESID 103 (A): -0.166 -0.083 0.421 0.790 0.305 0.141 RESID 104 (Y): -2.290 -0.155 -1.167 1.381 -0.809 0.001 RESID 105 (L): 3.019 -0.020 0.358 0.222 -1.157 -0.144 RESID 106 (I): 6.339 -0.361 0.559 2.373 -0.969 0.615 RESID 107 (N): 7.418 0.335 -1.375 -0.995 1.155 0.222 RESID 108 (G): -0.213 ----- -1.959 0.732 ----- -0.277 RESID 109 (I): -8.933 -0.114 -0.647 1.397 1.922 0.208 RESID 110 (P): ----- 0.318 0.096 -0.001 3.798 ----- RESID 111 (R): 2.359 0.463 -3.006 0.139 -0.053 -0.650 RESID 112 (F): 5.053 0.921 0.409 -0.045 1.824 1.541 RESID 113 (I): 0.897 -0.497 -1.162 0.717 2.426 0.019 RESID 114 (L): 0.068 0.632 0.493 -0.259 0.837 0.146 RESID 115 (L): 3.423 0.241 0.897 -0.665 -1.474 0.513 RESID 116 (D): -2.445 0.202 -0.401 -1.337 -1.504 0.520 RESID 117 (R): -7.078 -0.253 -0.368 -1.825 0.552 -0.383 RESID 118 (D): 0.930 0.376 0.379 -0.495 1.774 0.512 RESID 119 (G): 1.933 ----- -0.844 0.867 ----- -0.179 RESID 120 (K): -0.524 0.070 0.751 0.129 -0.164 1.003 RESID 121 (I): -6.934 0.098 1.527 0.035 2.012 -0.113 RESID 122 (I): -1.120 0.048 0.302 1.883 -0.013 0.303 RESID 123 (S): -4.912 -0.013 0.462 0.378 0.326 -0.538 RESID 124 (A): 3.890 0.369 -0.502 -1.042 -0.560 0.450 RESID 125 (N): 8.802 -0.473 -0.719 0.268 -2.404 0.580 RESID 126 (M): -0.409 -0.039 -0.254 -2.590 -2.576 -1.021 RESID 127 (T): 0.662 0.225 1.713 0.541 -0.947 -0.037 RESID 128 (R): -1.933 -0.961 2.827 0.592 -1.855 1.405 RESID 129 (P): ----- -0.781 -1.625 1.005 -0.430 ----- RESID 130 (S): -3.901 -0.568 1.092 2.041 -0.511 0.522 RESID 131 (D): 2.374 -0.036 1.673 -1.012 -0.508 -0.279 RESID 132 (P): ----- 0.379 -0.282 -0.100 0.492 ----- RESID 133 (K): -0.522 -0.047 0.491 -0.563 0.533 0.021 RESID 134 (T): 5.192 -0.474 -1.721 0.195 -1.147 0.771 RESID 135 (A): -1.255 0.311 -0.301 0.524 -0.038 -0.080 RESID 136 (E): -4.548 0.073 0.280 0.620 0.388 -1.349 RESID 137 (K): 0.991 0.283 0.034 -1.653 -1.335 0.014 RESID 138 (F): 1.101 -0.090 0.081 -2.077 -1.909 0.976 RESID 139 (N): -0.005 -0.003 0.341 0.031 -1.146 -0.065 RESID 140 (E): 0.798 -0.002 0.305 -0.266 0.330 -0.607 RESID 141 (L): 2.185 -0.256 0.869 -0.342 -0.612 0.513 RESID 142 (L): -4.469 -0.082 0.492 -0.108 0.348 0.353 RESID 143 (G): 2.811 ----- 0.938 1.406 ----- 0.017 RESID 144 (L): -0.690 0.044 0.376 -1.557 0.080 0.110 RESID 145 (E): 3.810 0.374 0.417 -2.026 1.714 0.286 RESID 146 (G): 3.234 ----- 0.566 1.032 ----- 0.342 RESID 151 (H): ----- 0.236 0.798 -0.430 -0.439 ----- DATA CS_STAT_INFO N RMS: 3.421 ppm Count: 135 Average Difference: -0.052 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 158 Average Difference: -0.009 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 144 Average Difference: -0.358 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 146 Average Difference: -0.223 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.265 ppm Count: 134 Average Difference: -0.059 +/- 1.268 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 135 Average Difference: -0.080 +/- 0.603 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.100 0.021 RESID 2 (S): CA 57.293 57.293 60.300 -3.007 RESID 2 (S): CB 63.545 63.545 62.198 1.347 RESID 3 (L): HA 4.432 4.432 4.506 -0.074 RESID 3 (L): C 177.383 177.383 176.206 1.177 RESID 3 (L): CA 55.575 55.575 54.925 0.650 RESID 3 (L): CB 42.584 42.584 41.689 0.895 RESID 4 (R): N 122.080 122.080 121.826 0.254 RESID 4 (R): HA 4.384 4.384 4.095 0.289 RESID 4 (R): C 176.410 176.410 175.227 1.183 RESID 4 (R): CA 56.269 56.269 56.745 -0.476 RESID 4 (R): CB 30.842 30.842 29.336 1.506 RESID 4 (R): H 8.410 8.410 8.364 0.046 RESID 5 (S): N 117.023 117.023 119.162 -2.139 RESID 5 (S): HA 4.423 4.423 4.664 -0.241 RESID 5 (S): C 175.039 175.039 174.003 1.036 RESID 5 (S): CA 58.605 58.605 58.421 0.184 RESID 5 (S): CB 64.044 64.044 63.001 1.043 RESID 5 (S): H 8.292 8.292 8.605 -0.313 RESID 6 (G): N 110.718 110.718 112.486 -1.768 RESID 6 (G): C 173.654 173.654 172.274 1.380 RESID 6 (G): CA 45.273 45.273 45.155 0.118 RESID 6 (G): H 8.446 8.446 8.259 0.187 RESID 7 (N): N 119.287 119.287 120.520 -1.233 RESID 7 (N): HA 5.024 5.024 4.883 0.141 RESID 7 (N): C 173.672 173.672 173.690 -0.018 RESID 7 (N): CA 51.357 51.357 52.401 -1.044 RESID 7 (N): CB 38.927 38.927 38.607 0.320 RESID 7 (N): H 8.273 8.273 8.362 -0.089 RESID 8 (P): HA 4.447 4.447 4.719 -0.272 RESID 8 (P): C 176.899 176.899 176.570 0.329 RESID 8 (P): CA 63.429 63.429 62.783 0.646 RESID 8 (P): CB 32.216 32.216 32.554 -0.338 RESID 9 (S): N 115.642 115.642 114.191 1.451 RESID 9 (S): HA 4.415 4.415 4.535 -0.120 RESID 9 (S): C 174.714 174.714 173.972 0.742 RESID 9 (S): CA 58.488 58.488 57.282 1.206 RESID 9 (S): CB 64.048 64.048 66.352 -2.304 RESID 9 (S): H 8.336 8.336 8.435 -0.099 RESID 10 (A): N 126.808 126.808 124.672 2.136 RESID 10 (A): HA 4.262 4.262 4.359 -0.097 RESID 10 (A): C 177.233 177.233 176.492 0.741 RESID 10 (A): CA 53.230 53.230 51.871 1.359 RESID 10 (A): CB 19.187 19.187 17.243 1.944 RESID 10 (A): H 8.137 8.137 8.424 -0.287 RESID 11 (A): N 120.449 120.449 126.536 -6.087 RESID 11 (A): HA 4.261 4.261 4.656 -0.395 RESID 11 (A): C 177.469 177.469 176.384 1.085 RESID 11 (A): CA 52.475 52.475 51.949 0.526 RESID 11 (A): CB 19.485 19.485 20.161 -0.676 RESID 11 (A): H 7.851 7.851 7.842 0.009 RESID 12 (S): N 114.186 114.186 117.789 -3.603 RESID 12 (S): HA 4.312 4.312 4.112 0.200 RESID 12 (S): C 173.593 173.593 173.671 -0.078 RESID 12 (S): CA 58.099 58.099 58.671 -0.572 RESID 12 (S): CB 63.320 63.320 62.771 0.549 RESID 12 (S): H 7.990 7.990 8.719 -0.729 RESID 13 (F): N 118.092 118.092 119.874 -1.782 RESID 13 (F): HA 4.780 4.780 4.789 -0.009 RESID 13 (F): C 174.220 174.220 174.214 0.006 RESID 13 (F): CA 56.717 56.717 56.174 0.543 RESID 13 (F): CB 41.151 41.151 40.786 0.365 RESID 13 (F): H 7.147 7.147 7.937 -0.790 RESID 14 (S): N 116.456 116.456 115.626 0.830 RESID 14 (S): HA 5.162 5.162 4.864 0.298 RESID 14 (S): C 172.626 172.626 172.671 -0.045 RESID 14 (S): CA 57.390 57.390 57.327 0.063 RESID 14 (S): CB 64.518 64.518 64.094 0.424 RESID 14 (S): H 7.616 7.616 8.189 -0.573 RESID 15 (Y): N 122.384 122.384 123.485 -1.101 RESID 15 (Y): HA 5.206 5.206 4.998 0.208 RESID 15 (Y): C 172.543 172.543 173.424 -0.881 RESID 15 (Y): CA 55.946 55.946 56.367 -0.421 RESID 15 (Y): CB 43.227 43.227 42.915 0.312 RESID 15 (Y): H 8.558 8.558 9.323 -0.765 RESID 16 (P): HA 5.109 5.109 5.144 -0.035 RESID 16 (P): C 176.475 176.475 176.359 0.116 RESID 16 (P): CA 61.981 61.981 61.971 0.010 RESID 16 (P): CB 32.662 32.662 32.439 0.223 RESID 17 (D): N 119.834 119.834 124.635 -4.801 RESID 17 (D): HA 5.739 5.739 4.943 0.796 RESID 17 (D): C 180.740 180.740 178.465 2.275 RESID 17 (D): CA 51.717 51.717 53.885 -2.168 RESID 17 (D): CB 42.561 42.561 43.591 -1.030 RESID 17 (D): H 8.643 8.643 8.864 -0.221 RESID 18 (I): N 118.340 118.340 124.086 -5.746 RESID 18 (I): HA 4.451 4.451 3.950 0.501 RESID 18 (I): C 175.742 175.742 176.083 -0.341 RESID 18 (I): CA 61.894 61.894 63.780 -1.886 RESID 18 (I): CB 39.240 39.240 37.857 1.383 RESID 18 (I): H 8.450 8.450 8.647 -0.197 RESID 19 (N): N 119.377 119.377 117.074 2.303 RESID 19 (N): HA 5.015 5.015 4.681 0.334 RESID 19 (N): C 175.892 175.892 175.705 0.187 RESID 19 (N): CA 53.307 53.307 54.058 -0.751 RESID 19 (N): CB 39.825 39.825 39.412 0.413 RESID 19 (N): H 8.376 8.376 8.882 -0.506 RESID 20 (G): N 109.535 109.535 108.606 0.929 RESID 20 (G): C 174.285 174.285 173.168 1.117 RESID 20 (G): CA 45.793 45.793 45.076 0.717 RESID 20 (G): H 8.539 8.539 8.460 0.079 RESID 21 (K): N 124.675 124.675 120.755 3.920 RESID 21 (K): HA 4.443 4.443 4.591 -0.148 RESID 21 (K): C 176.537 176.537 176.005 0.532 RESID 21 (K): CA 55.444 55.444 54.346 1.098 RESID 21 (K): CB 32.754 32.754 34.048 -1.294 RESID 21 (K): H 8.608 8.608 7.591 1.017 RESID 22 (T): N 120.666 120.666 123.810 -3.144 RESID 22 (T): HA 4.087 4.087 4.131 -0.044 RESID 22 (T): C 174.431 174.431 173.857 0.574 RESID 22 (T): CA 64.292 64.292 63.872 0.420 RESID 22 (T): CB 69.069 69.069 68.631 0.438 RESID 22 (T): H 8.595 8.595 8.805 -0.210 RESID 23 (V): N 131.207 131.207 130.397 0.810 RESID 23 (V): HA 4.192 4.192 4.298 -0.106 RESID 23 (V): C 174.244 174.244 174.548 -0.304 RESID 23 (V): CA 62.456 62.456 61.379 1.077 RESID 23 (V): CB 33.791 33.791 33.652 0.139 RESID 23 (V): H 8.937 8.937 9.000 -0.063 RESID 24 (S): N 120.787 120.787 121.988 -1.201 RESID 24 (S): HA 5.407 5.407 5.196 0.211 RESID 24 (S): C 176.169 176.169 174.988 1.181 RESID 24 (S): CA 55.135 55.135 56.097 -0.962 RESID 24 (S): CB 65.646 65.646 65.593 0.054 RESID 24 (S): H 8.554 8.554 8.529 0.025 RESID 25 (L): N 124.332 124.332 124.193 0.139 RESID 25 (L): HA 3.687 3.687 3.587 0.100 RESID 25 (L): C 179.364 179.364 176.957 2.407 RESID 25 (L): CA 58.217 58.217 57.462 0.756 RESID 25 (L): CB 40.538 40.538 41.933 -1.395 RESID 25 (L): H 7.811 7.811 7.935 -0.124 RESID 26 (A): N 119.799 119.799 115.904 3.895 RESID 26 (A): HA 3.993 3.993 4.072 -0.079 RESID 26 (A): C 179.719 179.719 177.001 2.718 RESID 26 (A): CA 54.663 54.663 52.939 1.724 RESID 26 (A): CB 18.323 18.323 18.040 0.283 RESID 26 (A): H 8.099 8.099 8.090 0.009 RESID 27 (D): N 116.553 116.553 118.502 -1.949 RESID 27 (D): HA 4.473 4.473 4.634 -0.161 RESID 27 (D): C 176.915 176.915 176.660 0.255 RESID 27 (D): CA 56.251 56.251 54.891 1.360 RESID 27 (D): CB 40.788 40.788 42.095 -1.307 RESID 27 (D): H 7.572 7.572 7.761 -0.189 RESID 28 (L): N 118.950 118.950 118.280 0.670 RESID 28 (L): HA 4.233 4.233 3.941 0.292 RESID 28 (L): C 175.542 175.542 176.422 -0.880 RESID 28 (L): CA 53.706 53.706 54.106 -0.400 RESID 28 (L): CB 41.049 41.049 42.521 -1.472 RESID 28 (L): H 7.363 7.363 7.330 0.033 RESID 29 (K): N 118.429 118.429 121.392 -2.963 RESID 29 (K): HA 4.352 4.352 4.159 0.193 RESID 29 (K): C 178.063 178.063 177.723 0.340 RESID 29 (K): CA 57.777 57.777 58.196 -0.419 RESID 29 (K): CB 33.440 33.440 32.313 1.127 RESID 29 (K): H 6.780 6.780 7.546 -0.766 RESID 30 (G): N 112.426 112.426 113.287 -0.861 RESID 30 (G): C 173.801 173.801 173.433 0.368 RESID 30 (G): CA 44.611 44.611 44.832 -0.221 RESID 30 (G): H 9.398 9.398 9.003 0.395 RESID 31 (K): N 119.295 119.295 119.965 -0.670 RESID 31 (K): HA 4.152 4.152 4.392 -0.240 RESID 31 (K): C 173.862 173.862 175.374 -1.512 RESID 31 (K): CA 55.188 55.188 54.798 0.390 RESID 31 (K): CB 36.968 36.968 35.037 1.931 RESID 31 (K): H 7.496 7.496 7.387 0.109 RESID 32 (Y): N 116.984 116.984 121.451 -4.467 RESID 32 (Y): HA 4.157 4.157 4.525 -0.368 RESID 32 (Y): C 175.226 175.226 175.750 -0.524 RESID 32 (Y): CA 60.590 60.590 60.425 0.165 RESID 32 (Y): CB 39.121 39.121 39.063 0.058 RESID 32 (Y): H 7.521 7.521 8.068 -0.547 RESID 33 (I): N 118.052 118.052 120.095 -2.043 RESID 33 (I): HA 4.907 4.907 4.590 0.317 RESID 33 (I): C 174.308 174.308 174.195 0.113 RESID 33 (I): CA 60.702 60.702 60.342 0.360 RESID 33 (I): CB 41.616 41.616 41.132 0.484 RESID 33 (I): H 8.467 8.467 8.878 -0.411 RESID 34 (Y): N 130.242 130.242 128.022 2.220 RESID 34 (Y): HA 5.526 5.526 5.158 0.368 RESID 34 (Y): C 174.245 174.245 173.346 0.899 RESID 34 (Y): CA 56.158 56.158 55.965 0.193 RESID 34 (Y): CB 40.133 40.133 42.057 -1.924 RESID 34 (Y): H 8.905 8.905 9.239 -0.334 RESID 35 (I): N 128.697 128.697 128.768 -0.071 RESID 35 (I): HA 5.342 5.342 5.107 0.235 RESID 35 (I): C 174.520 174.520 174.121 0.399 RESID 35 (I): CA 59.749 59.749 59.481 0.268 RESID 35 (I): CB 40.899 40.899 39.125 1.774 RESID 35 (I): H 9.445 9.445 8.431 1.014 RESID 36 (D): N 123.675 123.675 126.125 -2.450 RESID 36 (D): HA 4.848 4.848 5.467 -0.619 RESID 36 (D): C 174.385 174.385 175.506 -1.121 RESID 36 (D): CA 51.294 51.294 51.480 -0.186 RESID 36 (D): CB 41.778 41.778 44.207 -2.429 RESID 36 (D): H 8.875 8.875 8.214 0.661 RESID 37 (V): N 127.159 127.159 119.073 8.086 RESID 37 (V): HA 4.959 4.959 4.746 0.213 RESID 37 (V): C 175.046 175.046 175.969 -0.923 RESID 37 (V): CA 62.245 62.245 61.057 1.188 RESID 37 (V): CB 31.807 31.807 32.544 -0.737 RESID 37 (V): H 8.603 8.603 7.958 0.645 RESID 38 (W): N 124.161 124.161 126.434 -2.273 RESID 38 (W): HA 5.237 5.237 5.202 0.035 RESID 38 (W): C 171.995 171.995 173.648 -1.653 RESID 38 (W): CA 55.207 55.207 53.440 1.767 RESID 38 (W): CB 33.187 33.187 30.472 2.715 RESID 38 (W): H 8.562 8.562 8.214 0.348 RESID 39 (A): N 116.252 116.252 125.974 -9.722 RESID 39 (A): HA 3.678 3.678 3.291 0.387 RESID 39 (A): C 178.664 178.664 175.135 3.529 RESID 39 (A): CA 51.466 51.466 50.537 0.929 RESID 39 (A): CB 22.341 22.341 20.916 1.425 RESID 39 (A): H 6.757 6.757 7.696 -0.939 RESID 40 (T): N 114.321 114.321 113.315 1.006 RESID 40 (T): HA 3.907 3.907 4.678 -0.771 RESID 40 (T): C 175.885 175.885 175.419 0.466 RESID 40 (T): CA 65.447 65.447 62.685 2.762 RESID 40 (T): CB 70.106 70.106 70.261 -0.155 RESID 40 (T): H 9.639 9.639 8.763 0.876 RESID 41 (W): N 114.483 114.483 120.958 -6.475 RESID 41 (W): HA 4.563 4.563 4.559 0.004 RESID 41 (W): C 176.189 176.189 176.625 -0.436 RESID 41 (W): CA 54.698 54.698 57.975 -3.277 RESID 41 (W): CB 29.977 29.977 28.690 1.287 RESID 41 (W): H 6.401 6.401 7.662 -1.261 RESID 42 (C): N 123.536 123.536 117.719 5.817 RESID 42 (C): HA 4.568 4.568 3.743 0.825 RESID 42 (C): C 175.726 175.726 175.751 -0.025 RESID 42 (C): CA 58.700 58.700 60.837 -2.137 RESID 42 (C): CB 27.121 27.121 27.877 -0.756 RESID 42 (C): H 6.883 6.883 7.454 -0.571 RESID 43 (G): N 120.977 120.977 107.690 13.287 RESID 43 (G): CA 49.204 49.204 45.139 4.065 RESID 43 (G): H 9.653 9.653 7.552 2.101 RESID 44 (P): HA 4.487 4.487 4.356 0.131 RESID 44 (P): C 179.956 179.956 177.820 2.136 RESID 44 (P): CA 65.642 65.642 65.138 0.504 RESID 44 (P): CB 32.578 32.578 31.495 1.083 RESID 45 (C): N 113.925 113.925 114.949 -1.024 RESID 45 (C): HA 4.313 4.313 4.131 0.182 RESID 45 (C): C 178.325 178.325 175.452 2.873 RESID 45 (C): CA 63.392 63.392 61.243 2.149 RESID 45 (C): CB 28.505 28.505 27.347 1.158 RESID 45 (C): H 7.676 7.676 7.626 0.050 RESID 46 (R): N 120.336 120.336 116.952 3.384 RESID 46 (R): HA 4.069 4.069 4.348 -0.279 RESID 46 (R): C 180.446 180.446 178.464 1.982 RESID 46 (R): CA 59.785 59.785 57.950 1.835 RESID 46 (R): CB 29.868 29.868 30.210 -0.342 RESID 46 (R): H 8.109 8.109 8.009 0.100 RESID 47 (G): N 105.408 105.408 108.209 -2.801 RESID 47 (G): C 175.258 175.258 175.291 -0.033 RESID 47 (G): CA 46.594 46.594 46.007 0.587 RESID 47 (G): H 8.466 8.466 7.779 0.687 RESID 48 (E): N 116.343 116.343 120.148 -3.805 RESID 48 (E): HA 4.525 4.525 4.467 0.058 RESID 48 (E): C 176.535 176.535 177.303 -0.768 RESID 48 (E): CA 55.792 55.792 55.982 -0.190 RESID 48 (E): CB 30.982 30.982 29.622 1.360 RESID 48 (E): H 7.050 7.050 8.382 -1.332 RESID 49 (L): N 118.652 118.652 122.844 -4.192 RESID 49 (L): HA 4.152 4.152 4.338 -0.186 RESID 49 (L): C 176.832 176.832 175.385 1.447 RESID 49 (L): CA 59.345 59.345 59.752 -0.407 RESID 49 (L): CB 38.496 38.496 40.226 -1.730 RESID 49 (L): H 7.385 7.385 7.162 0.223 RESID 50 (P): HA 4.253 4.253 4.194 0.059 RESID 50 (P): C 179.744 179.744 178.087 1.657 RESID 50 (P): CA 66.559 66.559 65.728 0.831 RESID 50 (P): CB 30.762 30.762 30.608 0.154 RESID 51 (A): N 120.418 120.418 119.114 1.304 RESID 51 (A): HA 4.145 4.145 4.219 -0.074 RESID 51 (A): C 180.329 180.329 179.257 1.072 RESID 51 (A): CA 54.434 54.434 54.507 -0.073 RESID 51 (A): CB 18.370 18.370 18.633 -0.263 RESID 51 (A): H 7.731 7.731 7.057 0.674 RESID 52 (L): N 121.506 121.506 120.520 0.986 RESID 52 (L): HA 3.988 3.988 3.954 0.034 RESID 52 (L): C 177.944 177.944 178.411 -0.467 RESID 52 (L): CA 58.327 58.327 58.066 0.261 RESID 52 (L): CB 42.382 42.382 42.097 0.285 RESID 52 (L): H 8.355 8.355 8.022 0.333 RESID 53 (K): N 119.732 119.732 119.302 0.430 RESID 53 (K): HA 3.903 3.903 3.856 0.047 RESID 53 (K): C 179.030 179.030 179.015 0.015 RESID 53 (K): CA 59.846 59.846 59.837 0.009 RESID 53 (K): CB 32.211 32.211 32.004 0.207 RESID 53 (K): H 8.148 8.148 8.584 -0.436 RESID 54 (E): N 117.779 117.779 119.455 -1.676 RESID 54 (E): HA 4.059 4.059 3.977 0.082 RESID 54 (E): C 179.646 179.646 178.959 0.687 RESID 54 (E): CA 59.625 59.625 59.621 0.004 RESID 54 (E): CB 29.567 29.567 29.489 0.078 RESID 54 (E): H 7.585 7.585 7.662 -0.077 RESID 55 (L): N 120.581 120.581 120.419 0.162 RESID 55 (L): HA 4.193 4.193 4.126 0.067 RESID 55 (L): C 178.557 178.557 178.499 0.058 RESID 55 (L): CA 58.235 58.235 57.788 0.448 RESID 55 (L): CB 43.011 43.011 41.903 1.108 RESID 55 (L): H 8.096 8.096 7.654 0.442 RESID 56 (E): N 118.023 118.023 119.115 -1.092 RESID 56 (E): HA 3.177 3.177 1.880 1.297 RESID 56 (E): C 179.650 179.650 178.825 0.825 RESID 56 (E): CA 58.871 58.871 59.219 -0.348 RESID 56 (E): CB 26.985 26.985 29.093 -2.107 RESID 56 (E): H 8.181 8.181 8.241 -0.060 RESID 57 (E): N 117.828 117.828 117.365 0.463 RESID 57 (E): HA 4.104 4.104 4.032 0.072 RESID 57 (E): C 179.700 179.700 178.245 1.455 RESID 57 (E): CA 59.027 59.027 58.061 0.966 RESID 57 (E): CB 29.665 29.665 29.629 0.036 RESID 57 (E): H 7.762 7.762 8.257 -0.495 RESID 58 (K): N 120.896 120.896 118.532 2.364 RESID 58 (K): HA 3.979 3.979 4.089 -0.110 RESID 58 (K): C 178.715 178.715 178.626 0.089 RESID 58 (K): CA 59.078 59.078 58.914 0.164 RESID 58 (K): CB 32.980 32.980 33.028 -0.048 RESID 58 (K): H 8.410 8.410 7.648 0.762 RESID 59 (Y): N 113.713 113.713 116.854 -3.141 RESID 59 (Y): HA 4.312 4.312 4.597 -0.285 RESID 59 (Y): C 175.025 175.025 175.065 -0.040 RESID 59 (Y): CA 58.973 58.973 56.919 2.054 RESID 59 (Y): CB 37.434 37.434 38.349 -0.915 RESID 59 (Y): H 8.102 8.102 8.246 -0.144 RESID 60 (A): N 126.637 126.637 122.500 4.137 RESID 60 (A): HA 4.418 4.418 4.504 -0.086 RESID 60 (A): C 179.208 179.208 177.704 1.504 RESID 60 (A): CA 54.534 54.534 53.260 1.274 RESID 60 (A): CB 18.589 18.589 19.131 -0.542 RESID 60 (A): H 7.201 7.201 7.546 -0.345 RESID 61 (G): N 111.816 111.816 110.641 1.175 RESID 61 (G): C 174.698 174.698 174.815 -0.117 RESID 61 (G): CA 45.904 45.904 45.687 0.217 RESID 61 (G): H 9.184 9.184 9.142 0.042 RESID 62 (K): N 118.497 118.497 120.508 -2.011 RESID 62 (K): HA 4.879 4.879 4.440 0.439 RESID 62 (K): C 179.019 179.019 176.605 2.414 RESID 62 (K): CA 53.988 53.988 54.309 -0.321 RESID 62 (K): CB 33.840 33.840 32.824 1.016 RESID 62 (K): H 8.019 8.019 7.528 0.491 RESID 63 (D): N 122.982 122.982 120.925 2.057 RESID 63 (D): HA 4.527 4.527 4.663 -0.136 RESID 63 (D): C 174.065 174.065 174.359 -0.294 RESID 63 (D): CA 55.055 55.055 53.902 1.153 RESID 63 (D): CB 38.582 38.582 39.950 -1.368 RESID 63 (D): H 8.709 8.709 8.588 0.121 RESID 64 (I): N 122.219 122.219 117.563 4.656 RESID 64 (I): HA 4.607 4.607 4.425 0.182 RESID 64 (I): C 174.627 174.627 173.441 1.186 RESID 64 (I): CA 59.712 59.712 59.919 -0.207 RESID 64 (I): CB 42.133 42.133 40.902 1.231 RESID 64 (I): H 8.678 8.678 7.102 1.576 RESID 65 (H): N 125.584 125.584 127.162 -1.578 RESID 65 (H): HA 5.043 5.043 4.941 0.102 RESID 65 (H): C 174.153 174.153 173.807 0.346 RESID 65 (H): CA 54.959 54.959 54.444 0.515 RESID 65 (H): CB 34.156 34.156 30.748 3.408 RESID 65 (H): H 9.204 9.204 8.800 0.404 RESID 66 (F): N 123.244 123.244 125.645 -2.401 RESID 66 (F): HA 5.210 5.210 4.574 0.636 RESID 66 (F): C 175.463 175.463 174.742 0.721 RESID 66 (F): CA 58.088 58.088 58.860 -0.772 RESID 66 (F): CB 39.637 39.637 38.557 1.080 RESID 66 (F): H 9.262 9.262 9.199 0.063 RESID 67 (V): N 126.201 126.201 126.362 -0.161 RESID 67 (V): HA 4.834 4.834 4.846 -0.012 RESID 67 (V): C 174.364 174.364 175.314 -0.950 RESID 67 (V): CA 60.724 60.724 60.959 -0.235 RESID 67 (V): CB 34.893 34.893 32.772 2.121 RESID 67 (V): H 8.843 8.843 9.236 -0.393 RESID 68 (S): N 124.528 124.528 122.638 1.890 RESID 68 (S): HA 5.585 5.585 5.570 0.015 RESID 68 (S): C 172.858 172.858 173.182 -0.324 RESID 68 (S): CA 57.282 57.282 56.733 0.550 RESID 68 (S): CB 65.032 65.032 64.803 0.229 RESID 68 (S): H 9.243 9.243 8.996 0.247 RESID 69 (L): N 126.695 126.695 124.454 2.241 RESID 69 (L): HA 4.517 4.517 5.540 -1.023 RESID 69 (L): C 174.652 174.652 175.149 -0.497 RESID 69 (L): CA 52.827 52.827 53.941 -1.114 RESID 69 (L): CB 43.895 43.895 46.374 -2.479 RESID 69 (L): H 9.360 9.360 9.090 0.270 RESID 70 (S): N 116.379 116.379 121.193 -4.814 RESID 70 (S): HA 4.905 4.905 5.098 -0.193 RESID 70 (S): C 176.307 176.307 174.943 1.364 RESID 70 (S): CA 55.213 55.213 55.840 -0.627 RESID 70 (S): CB 63.519 63.519 63.406 0.113 RESID 70 (S): H 7.981 7.981 9.272 -1.291 RESID 71 (C): N 124.670 124.670 128.423 -3.753 RESID 71 (C): HA 4.958 4.958 4.440 0.518 RESID 71 (C): C 173.996 173.996 174.678 -0.682 RESID 71 (C): CA 55.483 55.483 58.555 -3.072 RESID 71 (C): CB 28.112 28.112 26.553 1.559 RESID 71 (C): H 8.609 8.609 8.940 -0.331 RESID 72 (D): N 122.398 122.398 122.910 -0.512 RESID 72 (D): HA 4.292 4.292 5.001 -0.709 RESID 72 (D): C 176.653 176.653 176.009 0.644 RESID 72 (D): CA 56.782 56.782 55.427 1.355 RESID 72 (D): CB 41.526 41.526 42.137 -0.611 RESID 72 (D): H 8.557 8.557 7.543 1.014 RESID 73 (K): HA 4.065 4.065 4.291 -0.226 RESID 73 (K): C 176.545 176.545 176.494 0.051 RESID 73 (K): CA 58.458 58.458 57.552 0.906 RESID 73 (K): CB 32.641 32.641 32.634 0.007 RESID 74 (N): N 117.616 117.616 120.724 -3.108 RESID 74 (N): HA 4.905 4.905 4.969 -0.064 RESID 74 (N): C 174.894 174.894 174.688 0.206 RESID 74 (N): CA 51.521 51.521 51.784 -0.263 RESID 74 (N): CB 38.109 38.109 37.091 1.018 RESID 74 (N): H 8.625 8.625 8.828 -0.203 RESID 75 (K): N 126.797 126.797 123.187 3.610 RESID 75 (K): HA 3.423 3.423 3.725 -0.302 RESID 75 (K): C 178.058 178.058 177.720 0.338 RESID 75 (K): CA 60.173 60.173 60.832 -0.659 RESID 75 (K): CB 33.291 33.291 32.419 0.872 RESID 75 (K): H 8.588 8.588 7.560 1.028 RESID 76 (K): N 117.875 117.875 118.793 -0.918 RESID 76 (K): HA 4.200 4.200 3.984 0.216 RESID 76 (K): C 178.791 178.791 178.501 0.290 RESID 76 (K): CA 58.608 58.608 59.191 -0.583 RESID 76 (K): CB 31.490 31.490 31.543 -0.053 RESID 76 (K): H 8.041 8.041 8.347 -0.306 RESID 77 (A): N 121.567 121.567 121.531 0.036 RESID 77 (A): HA 4.123 4.123 4.139 -0.016 RESID 77 (A): C 181.191 181.191 179.601 1.590 RESID 77 (A): CA 54.957 54.957 54.785 0.172 RESID 77 (A): CB 17.759 17.759 18.157 -0.398 RESID 77 (A): H 7.366 7.366 7.696 -0.330 RESID 78 (W): N 119.497 119.497 120.576 -1.079 RESID 78 (W): HA 4.077 4.077 4.110 -0.033 RESID 78 (W): C 175.942 175.942 177.421 -1.479 RESID 78 (W): CA 61.761 61.761 59.364 2.397 RESID 78 (W): CB 27.272 27.272 29.657 -2.385 RESID 78 (W): H 7.187 7.187 8.526 -1.339 RESID 79 (E): N 118.771 118.771 117.528 1.243 RESID 79 (E): HA 3.014 3.014 3.554 -0.540 RESID 79 (E): C 179.863 179.863 179.201 0.662 RESID 79 (E): CA 59.110 59.110 59.455 -0.345 RESID 79 (E): CB 30.220 30.220 28.492 1.728 RESID 79 (E): H 8.813 8.813 8.792 0.021 RESID 80 (N): N 115.964 115.964 116.605 -0.641 RESID 80 (N): HA 4.339 4.339 4.469 -0.130 RESID 80 (N): C 176.749 176.749 177.578 -0.829 RESID 80 (N): CA 56.035 56.035 55.565 0.470 RESID 80 (N): CB 38.489 38.489 38.145 0.344 RESID 80 (N): H 8.491 8.491 7.750 0.741 RESID 81 (M): N 119.670 119.670 120.660 -0.990 RESID 81 (M): HA 4.149 4.149 4.146 0.003 RESID 81 (M): C 177.933 177.933 177.444 0.489 RESID 81 (M): CA 60.276 60.276 58.942 1.334 RESID 81 (M): CB 32.518 32.518 32.697 -0.179 RESID 81 (M): H 7.667 7.667 7.539 0.128 RESID 82 (V): N 117.634 117.634 119.560 -1.926 RESID 82 (V): HA 3.303 3.303 3.471 -0.168 RESID 82 (V): C 179.005 179.005 177.411 1.594 RESID 82 (V): CA 67.037 67.037 66.384 0.653 RESID 82 (V): CB 31.765 31.765 31.390 0.375 RESID 82 (V): H 8.338 8.338 8.156 0.182 RESID 83 (T): N 110.519 110.519 114.594 -4.075 RESID 83 (T): HA 3.983 3.983 3.976 0.007 RESID 83 (T): C 177.591 177.591 176.275 1.316 RESID 83 (T): CA 65.431 65.431 66.318 -0.887 RESID 83 (T): CB 69.156 69.156 68.330 0.826 RESID 83 (T): H 7.659 7.659 7.693 -0.034 RESID 84 (K): N 123.927 123.927 120.941 2.986 RESID 84 (K): HA 4.069 4.069 4.181 -0.112 RESID 84 (K): C 178.582 178.582 177.663 0.919 RESID 84 (K): CA 59.877 59.877 58.420 1.457 RESID 84 (K): CB 32.323 32.323 32.872 -0.549 RESID 84 (K): H 8.665 8.665 7.475 1.190 RESID 85 (D): N 116.280 116.280 117.096 -0.816 RESID 85 (D): HA 4.750 4.750 4.747 0.003 RESID 85 (D): C 175.086 175.086 175.049 0.037 RESID 85 (D): CA 54.693 54.693 54.498 0.195 RESID 85 (D): CB 39.685 39.685 40.662 -0.977 RESID 85 (D): H 8.179 8.179 8.237 -0.058 RESID 86 (Q): N 116.258 116.258 113.315 2.943 RESID 86 (Q): HA 3.908 3.908 3.856 0.052 RESID 86 (Q): C 175.659 175.659 174.899 0.760 RESID 86 (Q): CA 56.171 56.171 56.309 -0.139 RESID 86 (Q): CB 26.290 26.290 26.114 0.176 RESID 86 (Q): H 7.431 7.431 7.667 -0.236 RESID 87 (L): N 117.031 117.031 121.034 -4.003 RESID 87 (L): HA 4.090 4.090 4.360 -0.270 RESID 87 (L): C 178.225 178.225 176.361 1.864 RESID 87 (L): CA 55.932 55.932 55.010 0.922 RESID 87 (L): CB 41.202 41.202 40.483 0.720 RESID 87 (L): H 7.736 7.736 7.962 -0.226 RESID 88 (K): N 122.367 122.367 123.196 -0.829 RESID 88 (K): HA 4.636 4.636 4.613 0.023 RESID 88 (K): C 177.538 177.538 176.556 0.982 RESID 88 (K): CA 54.930 54.930 54.168 0.762 RESID 88 (K): CB 33.316 33.316 33.959 -0.643 RESID 88 (K): H 8.496 8.496 7.933 0.563 RESID 89 (G): N 108.452 108.452 106.457 1.995 RESID 89 (G): C 173.781 173.781 173.302 0.479 RESID 89 (G): CA 45.358 45.358 44.533 0.825 RESID 89 (G): H 8.497 8.497 7.975 0.522 RESID 90 (I): N 123.295 123.295 123.158 0.137 RESID 90 (I): HA 4.371 4.371 4.407 -0.036 RESID 90 (I): C 175.606 175.606 174.162 1.444 RESID 90 (I): CA 62.001 62.001 60.679 1.322 RESID 90 (I): CB 38.036 38.036 38.702 -0.666 RESID 90 (I): H 8.728 8.728 7.871 0.857 RESID 91 (Q): N 128.632 128.632 126.680 1.952 RESID 91 (Q): HA 4.766 4.766 4.652 0.114 RESID 91 (Q): C 174.618 174.618 174.732 -0.114 RESID 91 (Q): CA 54.850 54.850 53.187 1.663 RESID 91 (Q): CB 28.341 28.341 29.221 -0.880 RESID 91 (Q): H 8.762 8.762 9.715 -0.953 RESID 92 (L): N 120.830 120.830 124.589 -3.759 RESID 92 (L): HA 5.580 5.580 5.165 0.415 RESID 92 (L): C 176.828 176.828 176.383 0.445 RESID 92 (L): CA 52.801 52.801 54.021 -1.220 RESID 92 (L): CB 44.210 44.210 43.910 0.300 RESID 92 (L): H 9.011 9.011 9.223 -0.212 RESID 93 (H): N 121.481 121.481 124.934 -3.453 RESID 93 (H): HA 3.931 3.931 5.025 -1.094 RESID 93 (H): C 173.590 173.590 173.635 -0.045 RESID 93 (H): CA 56.583 56.583 55.575 1.008 RESID 93 (H): CB 32.250 32.250 32.933 -0.683 RESID 93 (H): H 8.038 8.038 8.642 -0.604 RESID 94 (M): N 121.881 121.881 124.856 -2.975 RESID 94 (M): HA 3.866 3.866 4.395 -0.529 RESID 94 (M): C 177.035 177.035 175.957 1.078 RESID 94 (M): CA 55.189 55.189 57.573 -2.384 RESID 94 (M): CB 33.993 33.993 34.130 -0.137 RESID 94 (M): H 8.039 8.039 8.537 -0.498 RESID 95 (G): N 104.041 104.041 105.331 -1.290 RESID 95 (G): C 174.251 174.251 173.238 1.013 RESID 95 (G): CA 46.580 46.580 44.901 1.679 RESID 95 (G): H 5.666 5.666 7.628 -1.962 RESID 96 (T): N 114.114 114.114 118.008 -3.894 RESID 96 (T): HA 4.211 4.211 4.455 -0.244 RESID 96 (T): C 175.122 175.122 173.544 1.578 RESID 96 (T): CA 61.339 61.339 60.782 0.557 RESID 96 (T): CB 68.615 68.615 68.769 -0.154 RESID 96 (T): H 8.517 8.517 8.355 0.162 RESID 97 (D): N 121.892 121.892 121.090 0.802 RESID 97 (D): HA 4.585 4.585 4.661 -0.076 RESID 97 (D): C 178.241 178.241 176.340 1.901 RESID 97 (D): CA 55.800 55.800 54.683 1.117 RESID 97 (D): CB 43.129 43.129 42.198 0.931 RESID 97 (D): H 7.563 7.563 7.966 -0.403 RESID 98 (R): N 127.508 127.508 124.560 2.948 RESID 98 (R): HA 4.392 4.392 4.595 -0.203 RESID 98 (R): C 176.724 176.724 176.217 0.507 RESID 98 (R): CA 55.939 55.939 56.476 -0.537 RESID 98 (R): CB 30.291 30.291 29.408 0.883 RESID 98 (R): H 9.225 9.225 8.564 0.661 RESID 99 (T): N 116.384 116.384 118.050 -1.666 RESID 99 (T): HA 3.987 3.987 4.162 -0.175 RESID 99 (T): C 176.969 176.969 175.734 1.235 RESID 99 (T): CA 67.714 67.714 66.916 0.798 RESID 99 (T): CB 68.777 68.777 68.512 0.265 RESID 99 (T): H 8.382 8.382 8.361 0.021 RESID 100 (F): N 123.232 123.232 122.120 1.112 RESID 100 (F): HA 4.173 4.173 4.335 -0.162 RESID 100 (F): C 177.010 177.010 176.058 0.952 RESID 100 (F): CA 61.923 61.923 61.136 0.787 RESID 100 (F): CB 40.762 40.762 39.471 1.291 RESID 100 (F): H 7.998 7.998 8.519 -0.521 RESID 101 (M): N 115.968 115.968 116.236 -0.268 RESID 101 (M): HA 3.975 3.975 4.176 -0.201 RESID 101 (M): C 178.763 178.763 177.297 1.466 RESID 101 (M): CA 58.552 58.552 57.357 1.195 RESID 101 (M): CB 32.593 32.593 31.232 1.361 RESID 101 (M): H 7.828 7.828 8.251 -0.423 RESID 102 (D): N 117.553 117.553 121.080 -3.527 RESID 102 (D): HA 4.522 4.522 4.338 0.184 RESID 102 (D): C 179.503 179.503 178.325 1.178 RESID 102 (D): CA 56.890 56.890 57.662 -0.772 RESID 102 (D): CB 39.926 39.926 41.150 -1.224 RESID 102 (D): H 8.828 8.828 7.778 1.050 RESID 103 (A): N 122.984 122.984 121.120 1.864 RESID 103 (A): HA 3.986 3.986 3.976 0.010 RESID 103 (A): C 178.782 178.782 177.647 1.135 RESID 103 (A): CA 55.094 55.094 53.911 1.183 RESID 103 (A): CB 18.563 18.563 18.191 0.372 RESID 103 (A): H 7.567 7.567 7.329 0.238 RESID 104 (Y): N 112.159 112.159 113.750 -1.591 RESID 104 (Y): HA 4.224 4.224 4.470 -0.246 RESID 104 (Y): C 173.821 173.821 174.533 -0.712 RESID 104 (Y): CA 58.498 58.498 56.178 2.320 RESID 104 (Y): CB 38.393 38.393 39.308 -0.915 RESID 104 (Y): H 7.203 7.203 7.214 -0.011 RESID 105 (L): N 119.433 119.433 118.289 1.144 RESID 105 (L): HA 3.985 3.985 3.910 0.075 RESID 105 (L): C 176.721 176.721 176.079 0.642 RESID 105 (L): CA 55.785 55.785 55.968 -0.183 RESID 105 (L): CB 38.443 38.443 39.606 -1.163 RESID 105 (L): H 7.582 7.582 7.739 -0.157 RESID 106 (I): N 119.575 119.575 118.897 0.678 RESID 106 (I): HA 4.002 4.002 3.715 0.287 RESID 106 (I): C 175.459 175.459 175.687 -0.228 RESID 106 (I): CA 62.043 62.043 63.040 -0.997 RESID 106 (I): CB 36.335 36.335 36.366 -0.031 RESID 106 (I): H 8.774 8.774 8.076 0.698 RESID 107 (N): N 126.514 126.514 125.365 1.149 RESID 107 (N): HA 4.863 4.863 4.619 0.244 RESID 107 (N): C 174.584 174.584 175.607 -1.023 RESID 107 (N): CA 53.112 53.112 54.630 -1.518 RESID 107 (N): CB 38.977 38.977 38.960 0.017 RESID 107 (N): H 8.364 8.364 8.168 0.196 RESID 108 (G): N 108.469 108.469 106.414 2.055 RESID 108 (G): C 171.245 171.245 172.363 -1.118 RESID 108 (G): CA 45.269 45.269 44.001 1.268 RESID 108 (G): H 7.678 7.678 7.783 -0.105 RESID 109 (I): N 112.817 112.817 117.633 -4.816 RESID 109 (I): HA 4.406 4.406 4.633 -0.227 RESID 109 (I): C 173.498 173.498 173.735 -0.237 RESID 109 (I): CA 58.384 58.384 57.659 0.725 RESID 109 (I): CB 40.322 40.322 38.812 1.510 RESID 109 (I): H 7.868 7.868 8.118 -0.250 RESID 110 (P): HA 4.742 4.742 4.549 0.193 RESID 110 (P): C 175.715 175.715 176.130 -0.415 RESID 110 (P): CA 62.277 62.277 62.501 -0.224 RESID 110 (P): CB 36.368 36.368 32.390 3.978 RESID 111 (R): N 122.358 122.358 122.587 -0.229 RESID 111 (R): HA 4.469 4.469 3.796 0.673 RESID 111 (R): C 171.541 171.541 175.047 -3.506 RESID 111 (R): CA 54.356 54.356 55.314 -0.958 RESID 111 (R): CB 33.430 33.430 32.097 1.333 RESID 111 (R): H 7.732 7.732 8.444 -0.712 RESID 112 (F): N 125.103 125.103 117.099 8.004 RESID 112 (F): HA 5.773 5.773 4.943 0.830 RESID 112 (F): C 175.097 175.097 174.108 0.989 RESID 112 (F): CA 55.791 55.791 55.869 -0.078 RESID 112 (F): CB 40.928 40.928 40.103 0.825 RESID 112 (F): H 8.929 8.929 7.681 1.248 RESID 113 (I): N 123.778 123.778 122.689 1.089 RESID 113 (I): HA 4.543 4.543 4.997 -0.454 RESID 113 (I): C 173.197 173.197 173.799 -0.602 RESID 113 (I): CA 60.286 60.286 59.636 0.650 RESID 113 (I): CB 44.246 44.246 42.413 1.833 RESID 113 (I): H 8.873 8.873 8.483 0.390 RESID 114 (L): N 127.146 127.146 126.849 0.297 RESID 114 (L): HA 6.014 6.014 5.289 0.725 RESID 114 (L): C 175.080 175.080 174.447 0.633 RESID 114 (L): CA 53.401 53.401 53.425 -0.024 RESID 114 (L): CB 47.370 47.370 46.594 0.775 RESID 114 (L): H 8.974 8.974 8.906 0.068 RESID 115 (L): N 128.323 128.323 124.515 3.808 RESID 115 (L): HA 5.432 5.432 5.139 0.293 RESID 115 (L): C 176.660 176.660 175.575 1.085 RESID 115 (L): CA 53.077 53.077 53.782 -0.705 RESID 115 (L): CB 44.584 44.584 46.235 -1.651 RESID 115 (L): H 9.874 9.874 9.293 0.581 RESID 116 (D): N 119.834 119.834 122.275 -2.441 RESID 116 (D): HA 4.935 4.935 5.019 -0.084 RESID 116 (D): C 176.898 176.898 177.475 -0.577 RESID 116 (D): CA 52.305 52.305 53.861 -1.556 RESID 116 (D): CB 41.028 41.028 42.762 -1.734 RESID 116 (D): H 9.357 9.357 8.819 0.538 RESID 117 (R): N 113.356 113.356 121.529 -8.173 RESID 117 (R): HA 3.717 3.717 3.979 -0.262 RESID 117 (R): C 177.105 177.105 178.033 -0.928 RESID 117 (R): CA 58.185 58.185 59.732 -1.547 RESID 117 (R): CB 30.437 30.437 29.949 0.488 RESID 117 (R): H 7.697 7.697 8.467 -0.770 RESID 118 (D): N 117.226 117.226 115.957 1.269 RESID 118 (D): HA 4.895 4.895 4.597 0.298 RESID 118 (D): C 176.657 176.657 177.011 -0.354 RESID 118 (D): CA 53.517 53.517 54.903 -1.385 RESID 118 (D): CB 42.556 42.556 40.700 1.856 RESID 118 (D): H 8.456 8.456 8.389 0.067 RESID 119 (G): N 109.074 109.074 108.304 0.770 RESID 119 (G): C 173.355 173.355 174.085 -0.730 RESID 119 (G): CA 46.256 46.256 45.509 0.747 RESID 119 (G): H 8.183 8.183 8.235 -0.052 RESID 120 (K): N 120.744 120.744 121.046 -0.302 RESID 120 (K): HA 4.533 4.533 4.613 -0.080 RESID 120 (K): C 177.229 177.229 176.313 0.916 RESID 120 (K): CA 55.287 55.287 54.682 0.605 RESID 120 (K): CB 32.581 32.581 33.131 -0.550 RESID 120 (K): H 8.449 8.449 7.558 0.891 RESID 121 (I): N 121.221 121.221 127.645 -6.424 RESID 121 (I): HA 3.886 3.886 3.974 -0.088 RESID 121 (I): C 177.819 177.819 176.779 1.040 RESID 121 (I): CA 63.915 63.915 63.424 0.491 RESID 121 (I): CB 39.390 39.390 36.975 2.415 RESID 121 (I): H 8.715 8.715 8.952 -0.237 RESID 122 (I): N 127.165 127.165 128.739 -1.574 RESID 122 (I): HA 4.341 4.341 4.114 0.227 RESID 122 (I): C 176.978 176.978 176.663 0.315 RESID 122 (I): CA 63.719 63.719 63.097 0.622 RESID 122 (I): CB 38.652 38.652 38.694 -0.042 RESID 122 (I): H 8.974 8.974 8.622 0.352 RESID 123 (S): N 111.227 111.227 114.523 -3.296 RESID 123 (S): HA 4.738 4.738 4.754 -0.016 RESID 123 (S): C 174.184 174.184 173.849 0.335 RESID 123 (S): CA 57.383 57.383 57.056 0.327 RESID 123 (S): CB 65.326 65.326 64.967 0.359 RESID 123 (S): H 7.850 7.850 8.141 -0.291 RESID 124 (A): N 131.373 131.373 127.330 4.043 RESID 124 (A): HA 4.485 4.485 4.168 0.317 RESID 124 (A): C 175.147 175.147 175.602 -0.455 RESID 124 (A): CA 53.035 53.035 54.003 -0.968 RESID 124 (A): CB 18.662 18.662 19.119 -0.457 RESID 124 (A): H 9.384 9.384 8.740 0.644 RESID 125 (N): N 119.476 119.476 113.491 5.985 RESID 125 (N): HA 5.056 5.056 5.462 -0.406 RESID 125 (N): C 173.593 173.593 174.063 -0.470 RESID 125 (N): CA 52.352 52.352 51.902 0.450 RESID 125 (N): CB 38.304 38.304 39.321 -1.017 RESID 125 (N): H 8.191 8.191 7.911 0.280 RESID 126 (M): N 122.705 122.705 123.133 -0.428 RESID 126 (M): HA 4.585 4.585 4.887 -0.302 RESID 126 (M): C 175.215 175.215 174.792 0.423 RESID 126 (M): CA 53.849 53.849 55.041 -1.192 RESID 126 (M): CB 31.312 31.312 35.044 -3.732 RESID 126 (M): H 8.376 8.376 9.325 -0.949 RESID 127 (T): N 111.016 111.016 111.280 -0.264 RESID 127 (T): HA 4.291 4.291 4.056 0.235 RESID 127 (T): C 174.574 174.574 173.272 1.302 RESID 127 (T): CA 62.085 62.085 59.948 2.137 RESID 127 (T): CB 69.733 69.733 70.781 -1.048 RESID 127 (T): H 7.714 7.714 8.054 -0.340 RESID 128 (R): N 118.722 118.722 125.404 -6.682 RESID 128 (R): HA 3.308 3.308 4.964 -1.656 RESID 128 (R): C 176.978 176.978 176.523 0.455 RESID 128 (R): CA 54.727 54.727 54.726 0.001 RESID 128 (R): CB 29.598 29.598 31.006 -1.408 RESID 128 (R): H 8.658 8.658 8.488 0.170 RESID 129 (P): HA 3.933 3.933 4.250 -0.317 RESID 129 (P): C 175.794 175.794 177.433 -1.639 RESID 129 (P): CA 66.549 66.549 65.264 1.285 RESID 129 (P): CB 31.677 31.677 31.477 0.200 RESID 130 (S): N 108.696 108.696 111.666 -2.970 RESID 130 (S): HA 3.988 3.988 4.289 -0.301 RESID 130 (S): C 174.445 174.445 174.579 -0.134 RESID 130 (S): CA 58.911 58.911 59.942 -1.031 RESID 130 (S): CB 62.680 62.680 62.987 -0.307 RESID 130 (S): H 8.375 8.375 8.261 0.114 RESID 131 (D): N 126.377 126.377 121.927 4.450 RESID 131 (D): HA 4.872 4.872 5.004 -0.132 RESID 131 (D): C 176.879 176.879 174.901 1.978 RESID 131 (D): CA 51.195 51.195 50.936 0.259 RESID 131 (D): CB 42.816 42.816 42.438 0.378 RESID 131 (D): H 7.514 7.514 7.972 -0.458 RESID 132 (P): HA 4.392 4.392 4.230 0.162 RESID 132 (P): C 178.097 178.097 178.301 -0.204 RESID 132 (P): CA 65.079 65.079 64.517 0.562 RESID 132 (P): CB 32.409 32.409 32.159 0.250 RESID 133 (K): N 116.306 116.306 118.020 -1.714 RESID 133 (K): HA 3.958 3.958 3.828 0.130 RESID 133 (K): C 179.532 179.532 178.733 0.799 RESID 133 (K): CA 58.521 58.521 59.375 -0.854 RESID 133 (K): CB 32.191 32.191 31.963 0.228 RESID 133 (K): H 8.842 8.842 8.758 0.084 RESID 134 (T): N 120.833 120.833 112.914 7.919 RESID 134 (T): HA 3.147 3.147 3.443 -0.296 RESID 134 (T): C 173.356 173.356 175.029 -1.673 RESID 134 (T): CA 66.383 66.383 65.305 1.078 RESID 134 (T): CB 66.847 66.847 67.866 -1.019 RESID 134 (T): H 8.292 8.292 7.666 0.626 RESID 135 (A): N 121.720 121.720 123.728 -2.008 RESID 135 (A): HA 3.583 3.583 3.323 0.260 RESID 135 (A): C 178.902 178.902 179.428 -0.526 RESID 135 (A): CA 54.999 54.999 54.613 0.386 RESID 135 (A): CB 17.775 17.775 17.856 -0.081 RESID 135 (A): H 7.030 7.030 7.197 -0.167 RESID 136 (E): N 114.623 114.623 117.304 -2.681 RESID 136 (E): HA 3.922 3.922 3.904 0.018 RESID 136 (E): C 179.199 179.199 178.992 0.207 RESID 136 (E): CA 59.837 59.837 59.181 0.656 RESID 136 (E): CB 29.786 29.786 29.037 0.749 RESID 136 (E): H 7.216 7.216 7.775 -0.559 RESID 137 (K): N 120.789 120.789 119.807 0.982 RESID 137 (K): HA 4.204 4.204 4.027 0.177 RESID 137 (K): C 178.834 178.834 178.968 -0.134 RESID 137 (K): CA 57.343 57.343 59.099 -1.756 RESID 137 (K): CB 30.463 30.463 32.148 -1.685 RESID 137 (K): H 7.681 7.681 7.390 0.291 RESID 138 (F): N 118.373 118.373 118.551 -0.178 RESID 138 (F): HA 4.033 4.033 4.111 -0.078 RESID 138 (F): C 178.027 178.027 177.883 0.144 RESID 138 (F): CA 57.507 57.507 59.488 -1.981 RESID 138 (F): CB 35.889 35.889 37.708 -1.819 RESID 138 (F): H 8.059 8.059 7.739 0.320 RESID 139 (N): N 117.611 117.611 117.832 -0.221 RESID 139 (N): HA 4.404 4.404 4.447 -0.043 RESID 139 (N): C 178.190 178.190 177.643 0.547 RESID 139 (N): CA 56.224 56.224 56.461 -0.237 RESID 139 (N): CB 36.734 36.734 37.751 -1.016 RESID 139 (N): H 8.683 8.683 8.632 0.051 RESID 140 (E): N 121.432 121.432 121.138 0.294 RESID 140 (E): HA 4.005 4.005 4.113 -0.108 RESID 140 (E): C 179.751 179.751 179.069 0.682 RESID 140 (E): CA 59.310 59.310 59.277 0.033 RESID 140 (E): CB 30.055 30.055 29.665 0.390 RESID 140 (E): H 7.868 7.868 7.640 0.228 RESID 141 (L): N 119.968 119.968 118.889 1.079 RESID 141 (L): HA 4.016 4.016 3.891 0.125 RESID 141 (L): C 179.293 179.293 179.716 -0.423 RESID 141 (L): CA 57.436 57.436 57.636 -0.200 RESID 141 (L): CB 41.183 41.183 41.446 -0.263 RESID 141 (L): H 8.303 8.303 8.410 -0.107 RESID 142 (L): N 115.040 115.040 116.560 -1.520 RESID 142 (L): HA 4.384 4.384 4.298 0.086 RESID 142 (L): C 178.002 178.002 176.970 1.032 RESID 142 (L): CA 55.279 55.279 56.097 -0.818 RESID 142 (L): CB 42.646 42.646 42.378 0.268 RESID 142 (L): H 8.230 8.230 8.113 0.117 RESID 143 (G): N 108.977 108.977 104.965 4.012 RESID 143 (G): C 175.216 175.216 174.460 0.756 RESID 143 (G): CA 46.741 46.741 45.516 1.225 RESID 143 (G): H 7.762 7.762 7.474 0.288 RESID 144 (L): N 119.660 119.660 120.203 -0.543 RESID 144 (L): HA 4.488 4.488 4.188 0.300 RESID 144 (L): C 177.375 177.375 176.908 0.467 RESID 144 (L): CA 54.525 54.525 57.326 -2.801 RESID 144 (L): CB 42.773 42.773 42.294 0.479 RESID 144 (L): H 8.241 8.241 8.311 -0.070 RESID 145 (E): N 119.959 119.959 115.682 4.277 RESID 145 (E): HA 4.241 4.241 3.760 0.481 RESID 145 (E): C 177.075 177.075 178.157 -1.082 RESID 145 (E): CA 56.799 56.799 56.991 -0.192 RESID 145 (E): CB 30.168 30.168 29.300 0.868 RESID 145 (E): H 8.410 8.410 7.499 0.911 RESID 146 (G): N 109.412 109.412 108.117 1.295 RESID 146 (G): C 174.276 174.276 174.552 -0.276 RESID 146 (G): CA 45.445 45.445 44.732 0.713 RESID 146 (G): H 8.422 8.422 7.762 0.660 RESID 151 (H): HA 4.656 4.656 4.629 0.027 RESID 151 (H): C 173.990 173.990 173.245 0.745 RESID 151 (H): CA 56.044 56.044 54.761 1.283 RESID 151 (H): CB 30.076 30.076 30.309 -0.233 N HA C CA CB H RESID 3 (L): ----- -0.074 1.177 0.650 0.895 ----- RESID 4 (R): 0.254 0.289 1.183 -0.476 1.506 0.046 RESID 5 (S): -2.139 -0.241 1.036 0.184 1.043 -0.313 RESID 6 (G): -1.768 ----- 1.380 0.118 ----- 0.187 RESID 7 (N): -1.233 0.141 -0.018 -1.044 0.320 -0.089 RESID 8 (P): ----- -0.272 0.329 0.646 -0.338 ----- RESID 9 (S): 1.451 -0.120 0.742 1.206 -2.304 -0.099 RESID 10 (A): 2.136 -0.097 0.741 1.359 1.944 -0.287 RESID 11 (A): -6.087 -0.395 1.085 0.526 -0.676 0.009 RESID 12 (S): -3.603 0.200 -0.078 -0.572 0.549 -0.729 RESID 13 (F): -1.782 -0.009 0.006 0.543 0.365 -0.790 RESID 14 (S): 0.830 0.298 -0.045 0.063 0.424 -0.573 RESID 15 (Y): -1.101 0.208 -0.881 -0.421 0.312 -0.765 RESID 16 (P): ----- -0.035 0.116 0.010 0.223 ----- RESID 17 (D): -4.801 0.796 2.275 -2.168 -1.030 -0.221 RESID 18 (I): -5.746 0.501 -0.341 -1.886 1.383 -0.197 RESID 19 (N): 2.303 0.334 0.187 -0.751 0.413 -0.506 RESID 20 (G): 0.929 ----- 1.117 0.717 ----- 0.079 RESID 21 (K): 3.920 -0.148 0.532 1.098 -1.294 1.017 RESID 22 (T): -3.144 -0.044 0.574 0.420 0.438 -0.210 RESID 23 (V): 0.810 -0.106 -0.304 1.077 0.139 -0.063 RESID 24 (S): -1.201 0.211 1.181 -0.962 0.054 0.025 RESID 25 (L): 0.139 0.100 2.407 0.756 -1.395 -0.124 RESID 26 (A): 3.895 -0.079 2.718 1.724 0.283 0.009 RESID 27 (D): -1.949 -0.161 0.255 1.360 -1.307 -0.189 RESID 28 (L): 0.670 0.292 -0.880 -0.400 -1.472 0.033 RESID 29 (K): -2.963 0.193 0.340 -0.419 1.127 -0.766 RESID 30 (G): -0.861 ----- 0.368 -0.221 ----- 0.395 RESID 31 (K): -0.670 -0.240 -1.512 0.390 1.931 0.109 RESID 32 (Y): -4.467 -0.368 -0.524 0.165 0.058 -0.547 RESID 33 (I): -2.043 0.317 0.113 0.360 0.484 -0.411 RESID 34 (Y): 2.220 0.368 0.899 0.193 -1.924 -0.334 RESID 35 (I): -0.071 0.235 0.399 0.268 1.774 1.014 RESID 36 (D): -2.450 -0.619 -1.121 -0.186 -2.429 0.661 RESID 37 (V): 8.086 0.213 -0.923 1.188 -0.737 0.645 RESID 38 (W): -2.273 0.035 -1.653 1.767 2.715 0.348 RESID 39 (A): -9.722 0.387 3.529 0.929 1.425 -0.939 RESID 40 (T): 1.006 -0.771 0.466 2.762 -0.155 0.876 RESID 41 (W): -6.475 0.004 -0.436 -3.277 1.287 -1.261 RESID 42 (C): 5.817 0.825 -0.025 -2.137 -0.756 -0.571 RESID 43 (G): 13.287 ----- ----- 4.065 ----- 2.101 RESID 44 (P): ----- 0.131 2.136 0.504 1.083 ----- RESID 45 (C): -1.024 0.182 2.873 2.149 1.158 0.050 RESID 46 (R): 3.384 -0.279 1.982 1.835 -0.342 0.100 RESID 47 (G): -2.801 ----- -0.033 0.587 ----- 0.687 RESID 48 (E): -3.805 0.058 -0.768 -0.190 1.360 -1.332 RESID 49 (L): -4.192 -0.186 1.447 -0.407 -1.730 0.223 RESID 50 (P): ----- 0.059 1.657 0.831 0.154 ----- RESID 51 (A): 1.304 -0.074 1.072 -0.073 -0.263 0.674 RESID 52 (L): 0.986 0.034 -0.467 0.261 0.285 0.333 RESID 53 (K): 0.430 0.047 0.015 0.009 0.207 -0.436 RESID 54 (E): -1.676 0.082 0.687 0.004 0.078 -0.077 RESID 55 (L): 0.162 0.067 0.058 0.448 1.108 0.442 RESID 56 (E): -1.092 1.297 0.825 -0.348 -2.107 -0.060 RESID 57 (E): 0.463 0.072 1.455 0.966 0.036 -0.495 RESID 58 (K): 2.364 -0.110 0.089 0.164 -0.048 0.762 RESID 59 (Y): -3.141 -0.285 -0.040 2.054 -0.915 -0.144 RESID 60 (A): 4.137 -0.086 1.504 1.274 -0.542 -0.345 RESID 61 (G): 1.175 ----- -0.117 0.217 ----- 0.042 RESID 62 (K): -2.011 0.439 2.414 -0.321 1.016 0.491 RESID 63 (D): 2.057 -0.136 -0.294 1.153 -1.368 0.121 RESID 64 (I): 4.656 0.182 1.186 -0.207 1.231 1.576 RESID 65 (H): -1.578 0.102 0.346 0.515 3.408 0.404 RESID 66 (F): -2.401 0.636 0.721 -0.772 1.080 0.063 RESID 67 (V): -0.161 -0.012 -0.950 -0.235 2.121 -0.393 RESID 68 (S): 1.890 0.015 -0.324 0.550 0.229 0.247 RESID 69 (L): 2.241 -1.023 -0.497 -1.114 -2.479 0.270 RESID 70 (S): -4.814 -0.193 1.364 -0.627 0.113 -1.291 RESID 71 (C): -3.753 0.518 -0.682 -3.072 1.559 -0.331 RESID 72 (D): -0.512 -0.709 0.644 1.355 -0.611 1.014 RESID 73 (K): ----- -0.226 0.051 0.906 0.007 ----- RESID 74 (N): -3.108 -0.064 0.206 -0.263 1.018 -0.203 RESID 75 (K): 3.610 -0.302 0.338 -0.659 0.872 1.028 RESID 76 (K): -0.918 0.216 0.290 -0.583 -0.053 -0.306 RESID 77 (A): 0.036 -0.016 1.590 0.172 -0.398 -0.330 RESID 78 (W): -1.079 -0.033 -1.479 2.397 -2.385 -1.339 RESID 79 (E): 1.243 -0.540 0.662 -0.345 1.728 0.021 RESID 80 (N): -0.641 -0.130 -0.829 0.470 0.344 0.741 RESID 81 (M): -0.990 0.003 0.489 1.334 -0.179 0.128 RESID 82 (V): -1.926 -0.168 1.594 0.653 0.375 0.182 RESID 83 (T): -4.075 0.007 1.316 -0.887 0.826 -0.034 RESID 84 (K): 2.986 -0.112 0.919 1.457 -0.549 1.190 RESID 85 (D): -0.816 0.003 0.037 0.195 -0.977 -0.058 RESID 86 (Q): 2.943 0.052 0.760 -0.139 0.176 -0.236 RESID 87 (L): -4.003 -0.270 1.864 0.922 0.720 -0.226 RESID 88 (K): -0.829 0.023 0.982 0.762 -0.643 0.563 RESID 89 (G): 1.995 ----- 0.479 0.825 ----- 0.522 RESID 90 (I): 0.137 -0.036 1.444 1.322 -0.666 0.857 RESID 91 (Q): 1.952 0.114 -0.114 1.663 -0.880 -0.953 RESID 92 (L): -3.759 0.415 0.445 -1.220 0.300 -0.212 RESID 93 (H): -3.453 -1.094 -0.045 1.008 -0.683 -0.604 RESID 94 (M): -2.975 -0.529 1.078 -2.384 -0.137 -0.498 RESID 95 (G): -1.290 ----- 1.013 1.679 ----- -1.962 RESID 96 (T): -3.894 -0.244 1.578 0.557 -0.154 0.162 RESID 97 (D): 0.802 -0.076 1.901 1.117 0.931 -0.403 RESID 98 (R): 2.948 -0.203 0.507 -0.537 0.883 0.661 RESID 99 (T): -1.666 -0.175 1.235 0.798 0.265 0.021 RESID 100 (F): 1.112 -0.162 0.952 0.787 1.291 -0.521 RESID 101 (M): -0.268 -0.201 1.466 1.195 1.361 -0.423 RESID 102 (D): -3.527 0.184 1.178 -0.772 -1.224 1.050 RESID 103 (A): 1.864 0.010 1.135 1.183 0.372 0.238 RESID 104 (Y): -1.591 -0.246 -0.712 2.320 -0.915 -0.011 RESID 105 (L): 1.144 0.075 0.642 -0.183 -1.163 -0.157 RESID 106 (I): 0.678 0.287 -0.228 -0.997 -0.031 0.698 RESID 107 (N): 1.149 0.244 -1.023 -1.518 0.017 0.196 RESID 108 (G): 2.055 ----- -1.118 1.268 ----- -0.105 RESID 109 (I): -4.816 -0.227 -0.237 0.725 1.510 -0.250 RESID 110 (P): ----- 0.193 -0.415 -0.224 3.978 ----- RESID 111 (R): -0.229 0.673 -3.506 -0.958 1.333 -0.712 RESID 112 (F): 8.004 0.830 0.989 -0.078 0.825 1.248 RESID 113 (I): 1.089 -0.454 -0.602 0.650 1.833 0.390 RESID 114 (L): 0.297 0.725 0.633 -0.024 0.775 0.068 RESID 115 (L): 3.808 0.293 1.085 -0.705 -1.651 0.581 RESID 116 (D): -2.441 -0.084 -0.577 -1.556 -1.734 0.538 RESID 117 (R): -8.173 -0.262 -0.928 -1.547 0.488 -0.770 RESID 118 (D): 1.269 0.298 -0.354 -1.385 1.856 0.067 RESID 119 (G): 0.770 ----- -0.730 0.747 ----- -0.052 RESID 120 (K): -0.302 -0.080 0.916 0.605 -0.550 0.891 RESID 121 (I): -6.424 -0.088 1.040 0.491 2.415 -0.237 RESID 122 (I): -1.574 0.227 0.315 0.622 -0.042 0.352 RESID 123 (S): -3.296 -0.016 0.335 0.327 0.359 -0.291 RESID 124 (A): 4.043 0.317 -0.455 -0.968 -0.457 0.644 RESID 125 (N): 5.985 -0.406 -0.470 0.450 -1.017 0.280 RESID 126 (M): -0.428 -0.302 0.423 -1.192 -3.732 -0.949 RESID 127 (T): -0.264 0.235 1.302 2.137 -1.048 -0.340 RESID 128 (R): -6.682 -1.656 0.455 0.001 -1.408 0.170 RESID 129 (P): ----- -0.317 -1.639 1.285 0.200 ----- RESID 130 (S): -2.970 -0.301 -0.134 -1.031 -0.307 0.114 RESID 131 (D): 4.450 -0.132 1.978 0.259 0.378 -0.458 RESID 132 (P): ----- 0.162 -0.204 0.562 0.250 ----- RESID 133 (K): -1.714 0.130 0.799 -0.854 0.228 0.084 RESID 134 (T): 7.919 -0.296 -1.673 1.078 -1.019 0.626 RESID 135 (A): -2.008 0.260 -0.526 0.386 -0.081 -0.167 RESID 136 (E): -2.681 0.018 0.207 0.656 0.749 -0.559 RESID 137 (K): 0.982 0.177 -0.134 -1.756 -1.685 0.291 RESID 138 (F): -0.178 -0.078 0.144 -1.981 -1.819 0.320 RESID 139 (N): -0.221 -0.043 0.547 -0.237 -1.016 0.051 RESID 140 (E): 0.294 -0.108 0.682 0.033 0.390 0.228 RESID 141 (L): 1.079 0.125 -0.423 -0.200 -0.263 -0.107 RESID 142 (L): -1.520 0.086 1.032 -0.818 0.268 0.117 RESID 143 (G): 4.012 ----- 0.756 1.225 ----- 0.288 RESID 144 (L): -0.543 0.300 0.467 -2.801 0.479 -0.070 RESID 145 (E): 4.277 0.481 -1.082 -0.192 0.868 0.911 RESID 146 (G): 1.295 ----- -0.276 0.713 ----- 0.660 RESID 151 (H): ----- 0.027 0.745 1.283 -0.233 ----- DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 135 Average Difference: 0.278 +/- 3.311 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 158 Average Difference: -0.040 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 144 Average Difference: -0.388 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 146 Average Difference: -0.167 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 134 Average Difference: -0.105 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 135 Average Difference: -0.028 +/- 0.603 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.761 -0.640 RESID 2 (S): CA 57.293 57.293 57.445 -0.152 RESID 2 (S): CB 63.545 63.545 64.950 -1.405 RESID 3 (L): HA 4.432 4.432 4.410 0.022 RESID 3 (L): C 177.383 177.383 177.139 0.244 RESID 3 (L): CA 55.575 55.575 54.961 0.614 RESID 3 (L): CB 42.584 42.584 41.025 1.559 RESID 4 (R): N 122.080 122.080 125.750 -3.670 RESID 4 (R): HA 4.384 4.384 3.999 0.385 RESID 4 (R): C 176.410 176.410 175.709 0.701 RESID 4 (R): CA 56.269 56.269 58.541 -2.272 RESID 4 (R): CB 30.842 30.842 30.697 0.145 RESID 4 (R): H 8.410 8.410 8.048 0.362 RESID 5 (S): N 117.023 117.023 113.445 3.578 RESID 5 (S): HA 4.423 4.423 4.552 -0.129 RESID 5 (S): C 175.039 175.039 174.350 0.689 RESID 5 (S): CA 58.605 58.605 58.045 0.560 RESID 5 (S): CB 64.044 64.044 62.505 1.539 RESID 5 (S): H 8.292 8.292 7.964 0.328 RESID 6 (G): N 110.718 110.718 112.643 -1.925 RESID 6 (G): C 173.654 173.654 173.550 0.104 RESID 6 (G): CA 45.273 45.273 44.646 0.627 RESID 6 (G): H 8.446 8.446 8.583 -0.137 RESID 7 (N): N 119.287 119.287 117.010 2.277 RESID 7 (N): HA 5.024 5.024 4.556 0.468 RESID 7 (N): C 173.672 173.672 172.598 1.074 RESID 7 (N): CA 51.357 51.357 53.896 -2.539 RESID 7 (N): CB 38.927 38.927 37.473 1.454 RESID 7 (N): H 8.273 8.273 7.853 0.420 RESID 8 (P): HA 4.447 4.447 4.453 -0.006 RESID 8 (P): C 176.899 176.899 177.417 -0.518 RESID 8 (P): CA 63.429 63.429 63.779 -0.350 RESID 8 (P): CB 32.216 32.216 31.622 0.594 RESID 9 (S): N 115.642 115.642 121.981 -6.339 RESID 9 (S): HA 4.415 4.415 4.378 0.037 RESID 9 (S): C 174.714 174.714 176.423 -1.709 RESID 9 (S): CA 58.488 58.488 60.600 -2.112 RESID 9 (S): CB 64.048 64.048 63.231 0.817 RESID 9 (S): H 8.336 8.336 8.832 -0.496 RESID 10 (A): N 126.808 126.808 123.418 3.390 RESID 10 (A): HA 4.262 4.262 4.958 -0.696 RESID 10 (A): C 177.233 177.233 177.632 -0.399 RESID 10 (A): CA 53.230 53.230 54.109 -0.879 RESID 10 (A): CB 19.187 19.187 18.788 0.399 RESID 10 (A): H 8.137 8.137 8.120 0.017 RESID 11 (A): N 120.449 120.449 117.969 2.480 RESID 11 (A): HA 4.261 4.261 4.918 -0.657 RESID 11 (A): C 177.469 177.469 176.533 0.936 RESID 11 (A): CA 52.475 52.475 51.906 0.570 RESID 11 (A): CB 19.485 19.485 20.443 -0.958 RESID 11 (A): H 7.851 7.851 7.717 0.134 RESID 12 (S): N 114.186 114.186 114.381 -0.195 RESID 12 (S): HA 4.312 4.312 4.498 -0.186 RESID 12 (S): C 173.593 173.593 174.321 -0.728 RESID 12 (S): CA 58.099 58.099 57.230 0.869 RESID 12 (S): CB 63.320 63.320 64.329 -1.009 RESID 12 (S): H 7.990 7.990 7.503 0.487 RESID 13 (F): N 118.092 118.092 120.772 -2.680 RESID 13 (F): HA 4.780 4.780 4.473 0.307 RESID 13 (F): C 174.220 174.220 173.579 0.641 RESID 13 (F): CA 56.717 56.717 56.651 0.066 RESID 13 (F): CB 41.151 41.151 39.574 1.577 RESID 13 (F): H 7.147 7.147 7.509 -0.362 RESID 14 (S): N 116.456 116.456 115.750 0.706 RESID 14 (S): HA 5.162 5.162 4.862 0.300 RESID 14 (S): C 172.626 172.626 172.878 -0.252 RESID 14 (S): CA 57.390 57.390 57.617 -0.227 RESID 14 (S): CB 64.518 64.518 65.453 -0.935 RESID 14 (S): H 7.616 7.616 7.865 -0.249 RESID 15 (Y): N 122.384 122.384 124.067 -1.683 RESID 15 (Y): HA 5.206 5.206 4.886 0.320 RESID 15 (Y): C 172.543 172.543 173.250 -0.707 RESID 15 (Y): CA 55.946 55.946 56.104 -0.158 RESID 15 (Y): CB 43.227 43.227 41.882 1.345 RESID 15 (Y): H 8.558 8.558 9.305 -0.747 RESID 16 (P): HA 5.109 5.109 4.791 0.318 RESID 16 (P): C 176.475 176.475 176.672 -0.197 RESID 16 (P): CA 61.981 61.981 62.502 -0.521 RESID 16 (P): CB 32.662 32.662 32.036 0.626 RESID 17 (D): N 119.834 119.834 125.401 -5.567 RESID 17 (D): HA 5.739 5.739 4.998 0.741 RESID 17 (D): C 180.740 180.740 178.183 2.557 RESID 17 (D): CA 51.717 51.717 53.795 -2.078 RESID 17 (D): CB 42.561 42.561 43.564 -1.003 RESID 17 (D): H 8.643 8.643 8.943 -0.300 RESID 18 (I): N 118.340 118.340 123.051 -4.711 RESID 18 (I): HA 4.451 4.451 3.970 0.481 RESID 18 (I): C 175.742 175.742 177.077 -1.335 RESID 18 (I): CA 61.894 61.894 64.227 -2.333 RESID 18 (I): CB 39.240 39.240 38.312 0.928 RESID 18 (I): H 8.450 8.450 8.641 -0.191 RESID 19 (N): N 119.377 119.377 117.520 1.857 RESID 19 (N): HA 5.015 5.015 4.622 0.393 RESID 19 (N): C 175.892 175.892 175.861 0.031 RESID 19 (N): CA 53.307 53.307 54.324 -1.017 RESID 19 (N): CB 39.825 39.825 38.634 1.191 RESID 19 (N): H 8.376 8.376 8.811 -0.435 RESID 20 (G): N 109.535 109.535 108.644 0.891 RESID 20 (G): C 174.285 174.285 173.318 0.967 RESID 20 (G): CA 45.793 45.793 45.205 0.588 RESID 20 (G): H 8.539 8.539 8.409 0.130 RESID 21 (K): N 124.675 124.675 121.040 3.635 RESID 21 (K): HA 4.443 4.443 4.592 -0.149 RESID 21 (K): C 176.537 176.537 175.656 0.881 RESID 21 (K): CA 55.444 55.444 54.416 1.028 RESID 21 (K): CB 32.754 32.754 34.065 -1.310 RESID 21 (K): H 8.608 8.608 7.556 1.052 RESID 22 (T): N 120.666 120.666 123.895 -3.229 RESID 22 (T): HA 4.087 4.087 4.200 -0.113 RESID 22 (T): C 174.431 174.431 174.041 0.390 RESID 22 (T): CA 64.292 64.292 63.342 0.950 RESID 22 (T): CB 69.069 69.069 68.644 0.425 RESID 22 (T): H 8.595 8.595 8.836 -0.241 RESID 23 (V): N 131.207 131.207 130.035 1.172 RESID 23 (V): HA 4.192 4.192 4.193 -0.001 RESID 23 (V): C 174.244 174.244 175.036 -0.792 RESID 23 (V): CA 62.456 62.456 61.894 0.562 RESID 23 (V): CB 33.791 33.791 31.637 2.154 RESID 23 (V): H 8.937 8.937 8.937 -0.000 RESID 24 (S): N 120.787 120.787 122.850 -2.063 RESID 24 (S): HA 5.407 5.407 4.979 0.428 RESID 24 (S): C 176.169 176.169 174.996 1.173 RESID 24 (S): CA 55.135 55.135 56.262 -1.127 RESID 24 (S): CB 65.646 65.646 66.191 -0.544 RESID 24 (S): H 8.554 8.554 8.271 0.283 RESID 25 (L): N 124.332 124.332 121.570 2.762 RESID 25 (L): HA 3.687 3.687 3.656 0.031 RESID 25 (L): C 179.364 179.364 177.781 1.583 RESID 25 (L): CA 58.217 58.217 56.701 1.516 RESID 25 (L): CB 40.538 40.538 41.506 -0.968 RESID 25 (L): H 7.811 7.811 7.974 -0.163 RESID 26 (A): N 119.799 119.799 117.040 2.759 RESID 26 (A): HA 3.993 3.993 3.969 0.024 RESID 26 (A): C 179.719 179.719 177.838 1.881 RESID 26 (A): CA 54.663 54.663 53.744 0.919 RESID 26 (A): CB 18.323 18.323 18.507 -0.184 RESID 26 (A): H 8.099 8.099 8.056 0.043 RESID 27 (D): N 116.553 116.553 118.278 -1.725 RESID 27 (D): HA 4.473 4.473 4.443 0.030 RESID 27 (D): C 176.915 176.915 177.671 -0.756 RESID 27 (D): CA 56.251 56.251 56.097 0.154 RESID 27 (D): CB 40.788 40.788 41.029 -0.241 RESID 27 (D): H 7.572 7.572 7.495 0.077 RESID 28 (L): N 118.950 118.950 116.959 1.991 RESID 28 (L): HA 4.233 4.233 3.932 0.301 RESID 28 (L): C 175.542 175.542 176.886 -1.344 RESID 28 (L): CA 53.706 53.706 54.219 -0.513 RESID 28 (L): CB 41.049 41.049 42.004 -0.955 RESID 28 (L): H 7.363 7.363 7.216 0.147 RESID 29 (K): N 118.429 118.429 120.479 -2.050 RESID 29 (K): HA 4.352 4.352 4.142 0.210 RESID 29 (K): C 178.063 178.063 177.452 0.611 RESID 29 (K): CA 57.777 57.777 57.839 -0.062 RESID 29 (K): CB 33.440 33.440 32.599 0.841 RESID 29 (K): H 6.780 6.780 7.240 -0.460 RESID 30 (G): N 112.426 112.426 114.030 -1.604 RESID 30 (G): C 173.801 173.801 173.391 0.410 RESID 30 (G): CA 44.611 44.611 44.975 -0.364 RESID 30 (G): H 9.398 9.398 9.043 0.355 RESID 31 (K): N 119.295 119.295 119.159 0.136 RESID 31 (K): HA 4.152 4.152 4.553 -0.401 RESID 31 (K): C 173.862 173.862 175.939 -2.077 RESID 31 (K): CA 55.188 55.188 54.836 0.352 RESID 31 (K): CB 36.968 36.968 35.517 1.452 RESID 31 (K): H 7.496 7.496 7.369 0.127 RESID 32 (Y): N 116.984 116.984 122.311 -5.327 RESID 32 (Y): HA 4.157 4.157 4.446 -0.289 RESID 32 (Y): C 175.226 175.226 175.908 -0.682 RESID 32 (Y): CA 60.590 60.590 60.685 -0.095 RESID 32 (Y): CB 39.121 39.121 39.460 -0.339 RESID 32 (Y): H 7.521 7.521 8.238 -0.717 RESID 33 (I): N 118.052 118.052 120.796 -2.744 RESID 33 (I): HA 4.907 4.907 4.561 0.346 RESID 33 (I): C 174.308 174.308 174.230 0.078 RESID 33 (I): CA 60.702 60.702 60.479 0.223 RESID 33 (I): CB 41.616 41.616 40.716 0.900 RESID 33 (I): H 8.467 8.467 9.002 -0.535 RESID 34 (Y): N 130.242 130.242 129.277 0.965 RESID 34 (Y): HA 5.526 5.526 5.292 0.234 RESID 34 (Y): C 174.245 174.245 173.563 0.682 RESID 34 (Y): CA 56.158 56.158 55.663 0.496 RESID 34 (Y): CB 40.133 40.133 40.486 -0.353 RESID 34 (Y): H 8.905 8.905 9.315 -0.410 RESID 35 (I): N 128.697 128.697 129.634 -0.937 RESID 35 (I): HA 5.342 5.342 4.757 0.585 RESID 35 (I): C 174.520 174.520 174.447 0.073 RESID 35 (I): CA 59.749 59.749 60.110 -0.361 RESID 35 (I): CB 40.899 40.899 39.308 1.591 RESID 35 (I): H 9.445 9.445 8.438 1.007 RESID 36 (D): N 123.675 123.675 125.970 -2.295 RESID 36 (D): HA 4.848 4.848 5.830 -0.982 RESID 36 (D): C 174.385 174.385 175.798 -1.413 RESID 36 (D): CA 51.294 51.294 51.670 -0.376 RESID 36 (D): CB 41.778 41.778 44.248 -2.470 RESID 36 (D): H 8.875 8.875 8.900 -0.025 RESID 37 (V): N 127.159 127.159 119.015 8.144 RESID 37 (V): HA 4.959 4.959 4.947 0.012 RESID 37 (V): C 175.046 175.046 175.750 -0.704 RESID 37 (V): CA 62.245 62.245 61.200 1.045 RESID 37 (V): CB 31.807 31.807 32.931 -1.124 RESID 37 (V): H 8.603 8.603 8.007 0.596 RESID 38 (W): N 124.161 124.161 125.371 -1.210 RESID 38 (W): HA 5.237 5.237 5.084 0.153 RESID 38 (W): C 171.995 171.995 173.286 -1.291 RESID 38 (W): CA 55.207 55.207 54.108 1.099 RESID 38 (W): CB 33.187 33.187 31.191 1.996 RESID 38 (W): H 8.562 8.562 8.695 -0.133 RESID 39 (A): N 116.252 116.252 124.388 -8.136 RESID 39 (A): HA 3.678 3.678 3.375 0.303 RESID 39 (A): C 178.664 178.664 174.831 3.833 RESID 39 (A): CA 51.466 51.466 50.378 1.088 RESID 39 (A): CB 22.341 22.341 21.039 1.302 RESID 39 (A): H 6.757 6.757 8.169 -1.412 RESID 40 (T): N 114.321 114.321 113.165 1.156 RESID 40 (T): HA 3.907 3.907 4.610 -0.703 RESID 40 (T): C 175.885 175.885 175.769 0.116 RESID 40 (T): CA 65.447 65.447 62.731 2.716 RESID 40 (T): CB 70.106 70.106 69.261 0.845 RESID 40 (T): H 9.639 9.639 7.819 1.820 RESID 41 (W): N 114.483 114.483 121.329 -6.846 RESID 41 (W): HA 4.563 4.563 4.889 -0.326 RESID 41 (W): C 176.189 176.189 174.967 1.222 RESID 41 (W): CA 54.698 54.698 55.411 -0.713 RESID 41 (W): CB 29.977 29.977 28.786 1.191 RESID 41 (W): H 6.401 6.401 7.254 -0.853 RESID 42 (C): N 123.536 123.536 119.983 3.553 RESID 42 (C): HA 4.568 4.568 4.612 -0.044 RESID 42 (C): C 175.726 175.726 175.149 0.577 RESID 42 (C): CA 58.700 58.700 57.967 0.733 RESID 42 (C): CB 27.121 27.121 30.234 -3.113 RESID 42 (C): H 6.883 6.883 7.166 -0.283 RESID 43 (G): N 120.977 120.977 110.572 10.405 RESID 43 (G): CA 49.204 49.204 45.811 3.393 RESID 43 (G): H 9.653 9.653 8.815 0.838 RESID 44 (P): HA 4.487 4.487 4.310 0.177 RESID 44 (P): C 179.956 179.956 178.749 1.207 RESID 44 (P): CA 65.642 65.642 65.004 0.638 RESID 44 (P): CB 32.578 32.578 31.138 1.440 RESID 45 (C): N 113.925 113.925 116.224 -2.299 RESID 45 (C): HA 4.313 4.313 4.273 0.040 RESID 45 (C): C 178.325 178.325 176.887 1.438 RESID 45 (C): CA 63.392 63.392 61.500 1.892 RESID 45 (C): CB 28.505 28.505 27.329 1.176 RESID 45 (C): H 7.676 7.676 8.225 -0.549 RESID 46 (R): N 120.336 120.336 121.084 -0.748 RESID 46 (R): HA 4.069 4.069 4.200 -0.131 RESID 46 (R): C 180.446 180.446 177.832 2.614 RESID 46 (R): CA 59.785 59.785 57.841 1.944 RESID 46 (R): CB 29.868 29.868 29.693 0.175 RESID 46 (R): H 8.109 8.109 8.203 -0.094 RESID 47 (G): N 105.408 105.408 107.539 -2.131 RESID 47 (G): C 175.258 175.258 174.987 0.271 RESID 47 (G): CA 46.594 46.594 46.118 0.476 RESID 47 (G): H 8.466 8.466 7.929 0.537 RESID 48 (E): N 116.343 116.343 118.921 -2.578 RESID 48 (E): HA 4.525 4.525 4.584 -0.059 RESID 48 (E): C 176.535 176.535 178.151 -1.616 RESID 48 (E): CA 55.792 55.792 55.601 0.191 RESID 48 (E): CB 30.982 30.982 30.055 0.927 RESID 48 (E): H 7.050 7.050 7.792 -0.742 RESID 49 (L): N 118.652 118.652 122.911 -4.259 RESID 49 (L): HA 4.152 4.152 4.176 -0.024 RESID 49 (L): C 176.832 176.832 176.170 0.662 RESID 49 (L): CA 59.345 59.345 60.205 -0.859 RESID 49 (L): CB 38.496 38.496 39.292 -0.796 RESID 49 (L): H 7.385 7.385 7.794 -0.409 RESID 50 (P): HA 4.253 4.253 4.139 0.114 RESID 50 (P): C 179.744 179.744 178.305 1.439 RESID 50 (P): CA 66.559 66.559 66.366 0.193 RESID 50 (P): CB 30.762 30.762 30.997 -0.235 RESID 51 (A): N 120.418 120.418 118.591 1.827 RESID 51 (A): HA 4.145 4.145 4.106 0.039 RESID 51 (A): C 180.329 180.329 179.395 0.934 RESID 51 (A): CA 54.434 54.434 54.403 0.031 RESID 51 (A): CB 18.370 18.370 18.410 -0.040 RESID 51 (A): H 7.731 7.731 7.949 -0.218 RESID 52 (L): N 121.506 121.506 120.307 1.199 RESID 52 (L): HA 3.988 3.988 3.929 0.059 RESID 52 (L): C 177.944 177.944 178.302 -0.358 RESID 52 (L): CA 58.327 58.327 58.128 0.199 RESID 52 (L): CB 42.382 42.382 42.111 0.271 RESID 52 (L): H 8.355 8.355 8.370 -0.015 RESID 53 (K): N 119.732 119.732 118.028 1.704 RESID 53 (K): HA 3.903 3.903 3.902 0.001 RESID 53 (K): C 179.030 179.030 178.807 0.223 RESID 53 (K): CA 59.846 59.846 59.202 0.644 RESID 53 (K): CB 32.211 32.211 31.794 0.417 RESID 53 (K): H 8.148 8.148 8.250 -0.102 RESID 54 (E): N 117.779 117.779 120.093 -2.314 RESID 54 (E): HA 4.059 4.059 4.213 -0.154 RESID 54 (E): C 179.646 179.646 179.099 0.547 RESID 54 (E): CA 59.625 59.625 58.714 0.911 RESID 54 (E): CB 29.567 29.567 29.360 0.207 RESID 54 (E): H 7.585 7.585 7.676 -0.091 RESID 55 (L): N 120.581 120.581 120.230 0.351 RESID 55 (L): HA 4.193 4.193 3.812 0.381 RESID 55 (L): C 178.557 178.557 178.415 0.142 RESID 55 (L): CA 58.235 58.235 57.764 0.471 RESID 55 (L): CB 43.011 43.011 41.527 1.484 RESID 55 (L): H 8.096 8.096 7.949 0.147 RESID 56 (E): N 118.023 118.023 118.823 -0.800 RESID 56 (E): HA 3.177 3.177 3.697 -0.520 RESID 56 (E): C 179.650 179.650 178.496 1.154 RESID 56 (E): CA 58.871 58.871 58.772 0.099 RESID 56 (E): CB 26.985 26.985 29.089 -2.104 RESID 56 (E): H 8.181 8.181 7.283 0.898 RESID 57 (E): N 117.828 117.828 117.941 -0.113 RESID 57 (E): HA 4.104 4.104 4.015 0.089 RESID 57 (E): C 179.700 179.700 178.464 1.236 RESID 57 (E): CA 59.027 59.027 58.292 0.735 RESID 57 (E): CB 29.665 29.665 29.500 0.165 RESID 57 (E): H 7.762 7.762 7.912 -0.150 RESID 58 (K): N 120.896 120.896 118.957 1.939 RESID 58 (K): HA 3.979 3.979 4.015 -0.036 RESID 58 (K): C 178.715 178.715 177.506 1.209 RESID 58 (K): CA 59.078 59.078 58.148 0.930 RESID 58 (K): CB 32.980 32.980 33.095 -0.115 RESID 58 (K): H 8.410 8.410 7.497 0.913 RESID 59 (Y): N 113.713 113.713 116.774 -3.061 RESID 59 (Y): HA 4.312 4.312 4.634 -0.322 RESID 59 (Y): C 175.025 175.025 174.941 0.084 RESID 59 (Y): CA 58.973 58.973 56.389 2.583 RESID 59 (Y): CB 37.434 37.434 38.672 -1.238 RESID 59 (Y): H 8.102 8.102 7.619 0.483 RESID 60 (A): N 126.637 126.637 123.305 3.332 RESID 60 (A): HA 4.418 4.418 4.726 -0.308 RESID 60 (A): C 179.208 179.208 177.594 1.614 RESID 60 (A): CA 54.534 54.534 53.120 1.414 RESID 60 (A): CB 18.589 18.589 18.303 0.286 RESID 60 (A): H 7.201 7.201 7.653 -0.452 RESID 61 (G): N 111.816 111.816 111.363 0.453 RESID 61 (G): C 174.698 174.698 175.526 -0.828 RESID 61 (G): CA 45.904 45.904 46.204 -0.300 RESID 61 (G): H 9.184 9.184 8.980 0.204 RESID 62 (K): N 118.497 118.497 120.414 -1.917 RESID 62 (K): HA 4.879 4.879 4.195 0.684 RESID 62 (K): C 179.019 179.019 176.691 2.328 RESID 62 (K): CA 53.988 53.988 58.464 -4.476 RESID 62 (K): CB 33.840 33.840 32.825 1.015 RESID 62 (K): H 8.019 8.019 7.775 0.244 RESID 63 (D): N 122.982 122.982 115.634 7.348 RESID 63 (D): HA 4.527 4.527 4.838 -0.311 RESID 63 (D): C 174.065 174.065 173.981 0.084 RESID 63 (D): CA 55.055 55.055 54.085 0.970 RESID 63 (D): CB 38.582 38.582 41.968 -3.386 RESID 63 (D): H 8.709 8.709 8.379 0.330 RESID 64 (I): N 122.219 122.219 118.711 3.508 RESID 64 (I): HA 4.607 4.607 4.467 0.140 RESID 64 (I): C 174.627 174.627 174.262 0.365 RESID 64 (I): CA 59.712 59.712 60.035 -0.323 RESID 64 (I): CB 42.133 42.133 41.475 0.658 RESID 64 (I): H 8.678 8.678 7.394 1.284 RESID 65 (H): N 125.584 125.584 124.365 1.219 RESID 65 (H): HA 5.043 5.043 4.924 0.119 RESID 65 (H): C 174.153 174.153 174.243 -0.090 RESID 65 (H): CA 54.959 54.959 54.306 0.653 RESID 65 (H): CB 34.156 34.156 30.638 3.518 RESID 65 (H): H 9.204 9.204 8.891 0.313 RESID 66 (F): N 123.244 123.244 125.628 -2.384 RESID 66 (F): HA 5.210 5.210 5.053 0.157 RESID 66 (F): C 175.463 175.463 174.984 0.479 RESID 66 (F): CA 58.088 58.088 57.789 0.299 RESID 66 (F): CB 39.637 39.637 38.603 1.034 RESID 66 (F): H 9.262 9.262 9.760 -0.498 RESID 67 (V): N 126.201 126.201 126.476 -0.275 RESID 67 (V): HA 4.834 4.834 5.160 -0.326 RESID 67 (V): C 174.364 174.364 175.854 -1.490 RESID 67 (V): CA 60.724 60.724 60.807 -0.083 RESID 67 (V): CB 34.893 34.893 32.793 2.100 RESID 67 (V): H 8.843 8.843 9.250 -0.407 RESID 68 (S): N 124.528 124.528 124.521 0.007 RESID 68 (S): HA 5.585 5.585 5.103 0.482 RESID 68 (S): C 172.858 172.858 172.846 0.012 RESID 68 (S): CA 57.282 57.282 57.743 -0.461 RESID 68 (S): CB 65.032 65.032 63.012 2.020 RESID 68 (S): H 9.243 9.243 8.756 0.487 RESID 69 (L): N 126.695 126.695 128.684 -1.989 RESID 69 (L): HA 4.517 4.517 5.445 -0.928 RESID 69 (L): C 174.652 174.652 175.480 -0.828 RESID 69 (L): CA 52.827 52.827 53.663 -0.837 RESID 69 (L): CB 43.895 43.895 45.495 -1.601 RESID 69 (L): H 9.360 9.360 9.140 0.220 RESID 70 (S): N 116.379 116.379 122.305 -5.926 RESID 70 (S): HA 4.905 4.905 5.117 -0.212 RESID 70 (S): C 176.307 176.307 174.523 1.784 RESID 70 (S): CA 55.213 55.213 56.273 -1.060 RESID 70 (S): CB 63.519 63.519 64.162 -0.643 RESID 70 (S): H 7.981 7.981 8.772 -0.791 RESID 71 (C): N 124.670 124.670 128.271 -3.601 RESID 71 (C): HA 4.958 4.958 4.510 0.448 RESID 71 (C): C 173.996 173.996 174.278 -0.282 RESID 71 (C): CA 55.483 55.483 57.030 -1.547 RESID 71 (C): CB 28.112 28.112 26.397 1.715 RESID 71 (C): H 8.609 8.609 9.102 -0.493 RESID 72 (D): N 122.398 122.398 123.175 -0.777 RESID 72 (D): HA 4.292 4.292 4.811 -0.519 RESID 72 (D): C 176.653 176.653 176.939 -0.286 RESID 72 (D): CA 56.782 56.782 55.215 1.567 RESID 72 (D): CB 41.526 41.526 42.000 -0.474 RESID 72 (D): H 8.557 8.557 7.574 0.983 RESID 73 (K): HA 4.065 4.065 4.217 -0.152 RESID 73 (K): C 176.545 176.545 176.225 0.320 RESID 73 (K): CA 58.458 58.458 57.554 0.904 RESID 73 (K): CB 32.641 32.641 32.662 -0.021 RESID 74 (N): N 117.616 117.616 120.266 -2.650 RESID 74 (N): HA 4.905 4.905 4.944 -0.039 RESID 74 (N): C 174.894 174.894 174.626 0.268 RESID 74 (N): CA 51.521 51.521 52.491 -0.970 RESID 74 (N): CB 38.109 38.109 38.322 -0.213 RESID 74 (N): H 8.625 8.625 8.795 -0.170 RESID 75 (K): N 126.797 126.797 125.144 1.653 RESID 75 (K): HA 3.423 3.423 3.561 -0.138 RESID 75 (K): C 178.058 178.058 177.842 0.216 RESID 75 (K): CA 60.173 60.173 60.582 -0.409 RESID 75 (K): CB 33.291 33.291 32.236 1.055 RESID 75 (K): H 8.588 8.588 8.077 0.511 RESID 76 (K): N 117.875 117.875 120.166 -2.291 RESID 76 (K): HA 4.200 4.200 3.828 0.372 RESID 76 (K): C 178.791 178.791 178.257 0.534 RESID 76 (K): CA 58.608 58.608 59.980 -1.372 RESID 76 (K): CB 31.490 31.490 31.847 -0.357 RESID 76 (K): H 8.041 8.041 8.702 -0.661 RESID 77 (A): N 121.567 121.567 120.879 0.688 RESID 77 (A): HA 4.123 4.123 4.150 -0.027 RESID 77 (A): C 181.191 181.191 179.601 1.590 RESID 77 (A): CA 54.957 54.957 54.697 0.260 RESID 77 (A): CB 17.759 17.759 18.120 -0.361 RESID 77 (A): H 7.366 7.366 8.089 -0.723 RESID 78 (W): N 119.497 119.497 120.327 -0.830 RESID 78 (W): HA 4.077 4.077 4.162 -0.085 RESID 78 (W): C 175.942 175.942 177.311 -1.369 RESID 78 (W): CA 61.761 61.761 59.244 2.517 RESID 78 (W): CB 27.272 27.272 29.963 -2.691 RESID 78 (W): H 7.187 7.187 8.268 -1.081 RESID 79 (E): N 118.771 118.771 118.325 0.446 RESID 79 (E): HA 3.014 3.014 3.590 -0.576 RESID 79 (E): C 179.863 179.863 179.108 0.755 RESID 79 (E): CA 59.110 59.110 59.596 -0.486 RESID 79 (E): CB 30.220 30.220 28.606 1.614 RESID 79 (E): H 8.813 8.813 8.694 0.119 RESID 80 (N): N 115.964 115.964 116.060 -0.096 RESID 80 (N): HA 4.339 4.339 4.509 -0.170 RESID 80 (N): C 176.749 176.749 177.596 -0.847 RESID 80 (N): CA 56.035 56.035 55.053 0.982 RESID 80 (N): CB 38.489 38.489 38.258 0.231 RESID 80 (N): H 8.491 8.491 7.904 0.587 RESID 81 (M): N 119.670 119.670 120.286 -0.616 RESID 81 (M): HA 4.149 4.149 4.244 -0.095 RESID 81 (M): C 177.933 177.933 177.518 0.415 RESID 81 (M): CA 60.276 60.276 57.491 2.785 RESID 81 (M): CB 32.518 32.518 32.343 0.175 RESID 81 (M): H 7.667 7.667 7.673 -0.006 RESID 82 (V): N 117.634 117.634 118.819 -1.185 RESID 82 (V): HA 3.303 3.303 3.524 -0.221 RESID 82 (V): C 179.005 179.005 177.480 1.525 RESID 82 (V): CA 67.037 67.037 65.901 1.136 RESID 82 (V): CB 31.765 31.765 30.763 1.002 RESID 82 (V): H 8.338 8.338 8.296 0.042 RESID 83 (T): N 110.519 110.519 114.838 -4.319 RESID 83 (T): HA 3.983 3.983 3.987 -0.004 RESID 83 (T): C 177.591 177.591 175.920 1.671 RESID 83 (T): CA 65.431 65.431 65.872 -0.441 RESID 83 (T): CB 69.156 69.156 68.601 0.555 RESID 83 (T): H 7.659 7.659 7.599 0.060 RESID 84 (K): N 123.927 123.927 119.655 4.272 RESID 84 (K): HA 4.069 4.069 4.227 -0.158 RESID 84 (K): C 178.582 178.582 177.816 0.766 RESID 84 (K): CA 59.877 59.877 58.208 1.669 RESID 84 (K): CB 32.323 32.323 32.781 -0.458 RESID 84 (K): H 8.665 8.665 7.481 1.184 RESID 85 (D): N 116.280 116.280 117.291 -1.011 RESID 85 (D): HA 4.750 4.750 4.556 0.194 RESID 85 (D): C 175.086 175.086 175.723 -0.637 RESID 85 (D): CA 54.693 54.693 56.123 -1.430 RESID 85 (D): CB 39.685 39.685 41.399 -1.714 RESID 85 (D): H 8.179 8.179 8.306 -0.127 RESID 86 (Q): N 116.258 116.258 115.692 0.566 RESID 86 (Q): HA 3.908 3.908 3.909 -0.001 RESID 86 (Q): C 175.659 175.659 174.555 1.104 RESID 86 (Q): CA 56.171 56.171 56.133 0.039 RESID 86 (Q): CB 26.290 26.290 25.991 0.299 RESID 86 (Q): H 7.431 7.431 7.907 -0.476 RESID 87 (L): N 117.031 117.031 120.020 -2.989 RESID 87 (L): HA 4.090 4.090 4.489 -0.399 RESID 87 (L): C 178.225 178.225 176.599 1.626 RESID 87 (L): CA 55.932 55.932 54.310 1.622 RESID 87 (L): CB 41.202 41.202 42.356 -1.154 RESID 87 (L): H 7.736 7.736 7.605 0.131 RESID 88 (K): N 122.367 122.367 124.165 -1.798 RESID 88 (K): HA 4.636 4.636 4.418 0.218 RESID 88 (K): C 177.538 177.538 176.703 0.835 RESID 88 (K): CA 54.930 54.930 55.005 -0.075 RESID 88 (K): CB 33.316 33.316 33.556 -0.240 RESID 88 (K): H 8.496 8.496 8.476 0.020 RESID 89 (G): N 108.452 108.452 105.635 2.817 RESID 89 (G): C 173.781 173.781 173.631 0.150 RESID 89 (G): CA 45.358 45.358 44.332 1.026 RESID 89 (G): H 8.497 8.497 8.216 0.281 RESID 90 (I): N 123.295 123.295 123.210 0.085 RESID 90 (I): HA 4.371 4.371 4.235 0.136 RESID 90 (I): C 175.606 175.606 174.502 1.104 RESID 90 (I): CA 62.001 62.001 59.963 2.038 RESID 90 (I): CB 38.036 38.036 36.325 1.711 RESID 90 (I): H 8.728 8.728 8.146 0.582 RESID 91 (Q): N 128.632 128.632 125.785 2.847 RESID 91 (Q): HA 4.766 4.766 4.983 -0.217 RESID 91 (Q): C 174.618 174.618 174.355 0.263 RESID 91 (Q): CA 54.850 54.850 53.782 1.068 RESID 91 (Q): CB 28.341 28.341 32.094 -3.753 RESID 91 (Q): H 8.762 8.762 8.158 0.604 RESID 92 (L): N 120.830 120.830 115.552 5.278 RESID 92 (L): HA 5.580 5.580 5.382 0.198 RESID 92 (L): C 176.828 176.828 175.044 1.784 RESID 92 (L): CA 52.801 52.801 54.314 -1.513 RESID 92 (L): CB 44.210 44.210 45.948 -1.738 RESID 92 (L): H 9.011 9.011 9.247 -0.236 RESID 93 (H): N 121.481 121.481 120.275 1.206 RESID 93 (H): HA 3.931 3.931 5.083 -1.152 RESID 93 (H): C 173.590 173.590 173.120 0.470 RESID 93 (H): CA 56.583 56.583 55.644 0.939 RESID 93 (H): CB 32.250 32.250 33.839 -1.589 RESID 93 (H): H 8.038 8.038 8.985 -0.947 RESID 94 (M): N 121.881 121.881 123.490 -1.609 RESID 94 (M): HA 3.866 3.866 4.368 -0.502 RESID 94 (M): C 177.035 177.035 176.721 0.314 RESID 94 (M): CA 55.189 55.189 56.815 -1.626 RESID 94 (M): CB 33.993 33.993 34.476 -0.483 RESID 94 (M): H 8.039 8.039 8.482 -0.443 RESID 95 (G): N 104.041 104.041 106.518 -2.477 RESID 95 (G): C 174.251 174.251 175.420 -1.169 RESID 95 (G): CA 46.580 46.580 46.853 -0.273 RESID 95 (G): H 5.666 5.666 7.731 -2.065 RESID 96 (T): N 114.114 114.114 117.070 -2.956 RESID 96 (T): HA 4.211 4.211 4.277 -0.066 RESID 96 (T): C 175.122 175.122 175.811 -0.689 RESID 96 (T): CA 61.339 61.339 64.138 -2.799 RESID 96 (T): CB 68.615 68.615 68.971 -0.356 RESID 96 (T): H 8.517 8.517 7.920 0.597 RESID 97 (D): N 121.892 121.892 123.575 -1.683 RESID 97 (D): HA 4.585 4.585 4.852 -0.267 RESID 97 (D): C 178.241 178.241 176.232 2.009 RESID 97 (D): CA 55.800 55.800 54.562 1.238 RESID 97 (D): CB 43.129 43.129 39.422 3.707 RESID 97 (D): H 7.563 7.563 8.301 -0.738 RESID 98 (R): N 127.508 127.508 118.887 8.621 RESID 98 (R): HA 4.392 4.392 4.274 0.118 RESID 98 (R): C 176.724 176.724 177.343 -0.619 RESID 98 (R): CA 55.939 55.939 58.049 -2.110 RESID 98 (R): CB 30.291 30.291 29.067 1.224 RESID 98 (R): H 9.225 9.225 7.674 1.551 RESID 99 (T): N 116.384 116.384 117.426 -1.042 RESID 99 (T): HA 3.987 3.987 4.074 -0.087 RESID 99 (T): C 176.969 176.969 175.919 1.050 RESID 99 (T): CA 67.714 67.714 67.094 0.620 RESID 99 (T): CB 68.777 68.777 68.320 0.457 RESID 99 (T): H 8.382 8.382 8.189 0.193 RESID 100 (F): N 123.232 123.232 122.166 1.066 RESID 100 (F): HA 4.173 4.173 4.495 -0.322 RESID 100 (F): C 177.010 177.010 176.101 0.909 RESID 100 (F): CA 61.923 61.923 60.493 1.430 RESID 100 (F): CB 40.762 40.762 39.635 1.127 RESID 100 (F): H 7.998 7.998 8.212 -0.214 RESID 101 (M): N 115.968 115.968 118.177 -2.209 RESID 101 (M): HA 3.975 3.975 4.249 -0.274 RESID 101 (M): C 178.763 178.763 177.651 1.112 RESID 101 (M): CA 58.552 58.552 57.992 0.560 RESID 101 (M): CB 32.593 32.593 31.896 0.697 RESID 101 (M): H 7.828 7.828 7.784 0.044 RESID 102 (D): N 117.553 117.553 121.963 -4.410 RESID 102 (D): HA 4.522 4.522 4.352 0.170 RESID 102 (D): C 179.503 179.503 179.057 0.446 RESID 102 (D): CA 56.890 56.890 58.513 -1.623 RESID 102 (D): CB 39.926 39.926 40.338 -0.412 RESID 102 (D): H 8.828 8.828 8.393 0.435 RESID 103 (A): N 122.984 122.984 121.803 1.181 RESID 103 (A): HA 3.986 3.986 4.050 -0.064 RESID 103 (A): C 178.782 178.782 178.166 0.616 RESID 103 (A): CA 55.094 55.094 54.385 0.710 RESID 103 (A): CB 18.563 18.563 18.204 0.359 RESID 103 (A): H 7.567 7.567 7.567 -0.000 RESID 104 (Y): N 112.159 112.159 114.276 -2.117 RESID 104 (Y): HA 4.224 4.224 4.570 -0.346 RESID 104 (Y): C 173.821 173.821 174.924 -1.103 RESID 104 (Y): CA 58.498 58.498 57.719 0.779 RESID 104 (Y): CB 38.393 38.393 39.280 -0.887 RESID 104 (Y): H 7.203 7.203 7.230 -0.027 RESID 105 (L): N 119.433 119.433 117.592 1.841 RESID 105 (L): HA 3.985 3.985 3.940 0.045 RESID 105 (L): C 176.721 176.721 176.239 0.482 RESID 105 (L): CA 55.785 55.785 55.698 0.087 RESID 105 (L): CB 38.443 38.443 38.892 -0.449 RESID 105 (L): H 7.582 7.582 7.819 -0.237 RESID 106 (I): N 119.575 119.575 121.244 -1.669 RESID 106 (I): HA 4.002 4.002 3.792 0.210 RESID 106 (I): C 175.459 175.459 176.201 -0.742 RESID 106 (I): CA 62.043 62.043 62.805 -0.762 RESID 106 (I): CB 36.335 36.335 35.707 0.628 RESID 106 (I): H 8.774 8.774 8.029 0.745 RESID 107 (N): N 126.514 126.514 122.815 3.699 RESID 107 (N): HA 4.863 4.863 4.803 0.060 RESID 107 (N): C 174.584 174.584 175.339 -0.755 RESID 107 (N): CA 53.112 53.112 53.765 -0.653 RESID 107 (N): CB 38.977 38.977 39.911 -0.934 RESID 107 (N): H 8.364 8.364 8.101 0.263 RESID 108 (G): N 108.469 108.469 108.971 -0.502 RESID 108 (G): C 171.245 171.245 172.218 -0.973 RESID 108 (G): CA 45.269 45.269 44.392 0.877 RESID 108 (G): H 7.678 7.678 7.834 -0.156 RESID 109 (I): N 112.817 112.817 123.653 -10.836 RESID 109 (I): HA 4.406 4.406 4.275 0.131 RESID 109 (I): C 173.498 173.498 174.068 -0.570 RESID 109 (I): CA 58.384 58.384 57.930 0.454 RESID 109 (I): CB 40.322 40.322 39.288 1.034 RESID 109 (I): H 7.868 7.868 8.224 -0.356 RESID 110 (P): HA 4.742 4.742 4.644 0.098 RESID 110 (P): C 175.715 175.715 175.189 0.526 RESID 110 (P): CA 62.277 62.277 61.968 0.309 RESID 110 (P): CB 36.368 36.368 32.597 3.771 RESID 111 (R): N 122.358 122.358 120.962 1.396 RESID 111 (R): HA 4.469 4.469 3.819 0.650 RESID 111 (R): C 171.541 171.541 174.747 -3.206 RESID 111 (R): CA 54.356 54.356 54.217 0.139 RESID 111 (R): CB 33.430 33.430 32.315 1.115 RESID 111 (R): H 7.732 7.732 8.488 -0.756 RESID 112 (F): N 125.103 125.103 121.321 3.782 RESID 112 (F): HA 5.773 5.773 5.017 0.756 RESID 112 (F): C 175.097 175.097 175.358 -0.261 RESID 112 (F): CA 55.791 55.791 55.767 0.025 RESID 112 (F): CB 40.928 40.928 39.297 1.631 RESID 112 (F): H 8.929 8.929 7.672 1.257 RESID 113 (I): N 123.778 123.778 122.720 1.058 RESID 113 (I): HA 4.543 4.543 4.901 -0.358 RESID 113 (I): C 173.197 173.197 174.100 -0.903 RESID 113 (I): CA 60.286 60.286 59.763 0.523 RESID 113 (I): CB 44.246 44.246 42.558 1.688 RESID 113 (I): H 8.873 8.873 8.795 0.078 RESID 114 (L): N 127.146 127.146 126.020 1.126 RESID 114 (L): HA 6.014 6.014 5.536 0.478 RESID 114 (L): C 175.080 175.080 174.638 0.442 RESID 114 (L): CA 53.401 53.401 53.491 -0.090 RESID 114 (L): CB 47.370 47.370 46.691 0.679 RESID 114 (L): H 8.974 8.974 9.037 -0.063 RESID 115 (L): N 128.323 128.323 124.831 3.492 RESID 115 (L): HA 5.432 5.432 5.167 0.265 RESID 115 (L): C 176.660 176.660 175.471 1.189 RESID 115 (L): CA 53.077 53.077 53.996 -0.919 RESID 115 (L): CB 44.584 44.584 46.559 -1.975 RESID 115 (L): H 9.874 9.874 9.372 0.502 RESID 116 (D): N 119.834 119.834 121.063 -1.229 RESID 116 (D): HA 4.935 4.935 4.781 0.154 RESID 116 (D): C 176.898 176.898 177.252 -0.354 RESID 116 (D): CA 52.305 52.305 53.344 -1.039 RESID 116 (D): CB 41.028 41.028 42.750 -1.722 RESID 116 (D): H 9.357 9.357 8.877 0.480 RESID 117 (R): N 113.356 113.356 122.361 -9.005 RESID 117 (R): HA 3.717 3.717 3.929 -0.212 RESID 117 (R): C 177.105 177.105 177.851 -0.746 RESID 117 (R): CA 58.185 58.185 59.193 -1.008 RESID 117 (R): CB 30.437 30.437 29.939 0.498 RESID 117 (R): H 7.697 7.697 7.974 -0.277 RESID 118 (D): N 117.226 117.226 117.544 -0.318 RESID 118 (D): HA 4.895 4.895 4.425 0.470 RESID 118 (D): C 176.657 176.657 176.880 -0.223 RESID 118 (D): CA 53.517 53.517 55.741 -2.224 RESID 118 (D): CB 42.556 42.556 41.292 1.264 RESID 118 (D): H 8.456 8.456 8.501 -0.045 RESID 119 (G): N 109.074 109.074 106.464 2.610 RESID 119 (G): C 173.355 173.355 173.281 0.074 RESID 119 (G): CA 46.256 46.256 45.137 1.119 RESID 119 (G): H 8.183 8.183 8.324 -0.141 RESID 120 (K): N 120.744 120.744 119.975 0.769 RESID 120 (K): HA 4.533 4.533 4.868 -0.335 RESID 120 (K): C 177.229 177.229 176.147 1.082 RESID 120 (K): CA 55.287 55.287 53.616 1.671 RESID 120 (K): CB 32.581 32.581 33.738 -1.157 RESID 120 (K): H 8.449 8.449 7.490 0.959 RESID 121 (I): N 121.221 121.221 127.567 -6.346 RESID 121 (I): HA 3.886 3.886 4.000 -0.114 RESID 121 (I): C 177.819 177.819 176.567 1.252 RESID 121 (I): CA 63.915 63.915 63.483 0.432 RESID 121 (I): CB 39.390 39.390 37.375 2.015 RESID 121 (I): H 8.715 8.715 9.079 -0.364 RESID 122 (I): N 127.165 127.165 128.432 -1.267 RESID 122 (I): HA 4.341 4.341 4.317 0.024 RESID 122 (I): C 176.978 176.978 176.673 0.305 RESID 122 (I): CA 63.719 63.719 61.906 1.813 RESID 122 (I): CB 38.652 38.652 38.516 0.136 RESID 122 (I): H 8.974 8.974 8.799 0.175 RESID 123 (S): N 111.227 111.227 115.371 -4.144 RESID 123 (S): HA 4.738 4.738 4.769 -0.031 RESID 123 (S): C 174.184 174.184 173.777 0.407 RESID 123 (S): CA 57.383 57.383 57.183 0.200 RESID 123 (S): CB 65.326 65.326 64.905 0.421 RESID 123 (S): H 7.850 7.850 8.270 -0.420 RESID 124 (A): N 131.373 131.373 127.863 3.510 RESID 124 (A): HA 4.485 4.485 4.292 0.193 RESID 124 (A): C 175.147 175.147 177.060 -1.913 RESID 124 (A): CA 53.035 53.035 53.691 -0.655 RESID 124 (A): CB 18.662 18.662 19.075 -0.413 RESID 124 (A): H 9.384 9.384 8.731 0.653 RESID 125 (N): N 119.476 119.476 115.571 3.905 RESID 125 (N): HA 5.056 5.056 5.085 -0.029 RESID 125 (N): C 173.593 173.593 174.067 -0.474 RESID 125 (N): CA 52.352 52.352 52.976 -0.624 RESID 125 (N): CB 38.304 38.304 39.627 -1.323 RESID 125 (N): H 8.191 8.191 7.840 0.351 RESID 126 (M): N 122.705 122.705 124.637 -1.932 RESID 126 (M): HA 4.585 4.585 4.967 -0.382 RESID 126 (M): C 175.215 175.215 175.044 0.171 RESID 126 (M): CA 53.849 53.849 55.123 -1.274 RESID 126 (M): CB 31.312 31.312 34.856 -3.544 RESID 126 (M): H 8.376 8.376 9.113 -0.737 RESID 127 (T): N 111.016 111.016 112.162 -1.146 RESID 127 (T): HA 4.291 4.291 4.332 -0.041 RESID 127 (T): C 174.574 174.574 173.152 1.422 RESID 127 (T): CA 62.085 62.085 60.294 1.791 RESID 127 (T): CB 69.733 69.733 69.960 -0.227 RESID 127 (T): H 7.714 7.714 8.286 -0.572 RESID 128 (R): N 118.722 118.722 124.289 -5.567 RESID 128 (R): HA 3.308 3.308 4.459 -1.151 RESID 128 (R): C 176.978 176.978 176.017 0.961 RESID 128 (R): CA 54.727 54.727 55.928 -1.201 RESID 128 (R): CB 29.598 29.598 28.376 1.222 RESID 128 (R): H 8.658 8.658 7.784 0.874 RESID 129 (P): HA 3.933 3.933 4.353 -0.420 RESID 129 (P): C 175.794 175.794 177.340 -1.546 RESID 129 (P): CA 66.549 66.549 65.491 1.058 RESID 129 (P): CB 31.677 31.677 31.542 0.135 RESID 130 (S): N 108.696 108.696 111.303 -2.607 RESID 130 (S): HA 3.988 3.988 4.302 -0.314 RESID 130 (S): C 174.445 174.445 174.376 0.069 RESID 130 (S): CA 58.911 58.911 59.928 -1.017 RESID 130 (S): CB 62.680 62.680 63.075 -0.395 RESID 130 (S): H 8.375 8.375 8.184 0.191 RESID 131 (D): N 126.377 126.377 121.792 4.585 RESID 131 (D): HA 4.872 4.872 4.902 -0.030 RESID 131 (D): C 176.879 176.879 175.120 1.759 RESID 131 (D): CA 51.195 51.195 51.193 0.002 RESID 131 (D): CB 42.816 42.816 41.940 0.876 RESID 131 (D): H 7.514 7.514 7.622 -0.108 RESID 132 (P): HA 4.392 4.392 4.242 0.150 RESID 132 (P): C 178.097 178.097 177.810 0.287 RESID 132 (P): CA 65.079 65.079 64.619 0.460 RESID 132 (P): CB 32.409 32.409 31.988 0.421 RESID 133 (K): N 116.306 116.306 117.089 -0.783 RESID 133 (K): HA 3.958 3.958 4.174 -0.216 RESID 133 (K): C 179.532 179.532 178.966 0.566 RESID 133 (K): CA 58.521 58.521 58.716 -0.195 RESID 133 (K): CB 32.191 32.191 31.287 0.904 RESID 133 (K): H 8.842 8.842 7.791 1.051 RESID 134 (T): N 120.833 120.833 116.364 4.469 RESID 134 (T): HA 3.147 3.147 3.616 -0.469 RESID 134 (T): C 173.356 173.356 175.479 -2.123 RESID 134 (T): CA 66.383 66.383 66.244 0.139 RESID 134 (T): CB 66.847 66.847 68.172 -1.325 RESID 134 (T): H 8.292 8.292 8.528 -0.236 RESID 135 (A): N 121.720 121.720 123.466 -1.746 RESID 135 (A): HA 3.583 3.583 4.027 -0.444 RESID 135 (A): C 178.902 178.902 179.511 -0.609 RESID 135 (A): CA 54.999 54.999 55.101 -0.102 RESID 135 (A): CB 17.775 17.775 18.112 -0.337 RESID 135 (A): H 7.030 7.030 7.341 -0.311 RESID 136 (E): N 114.623 114.623 118.531 -3.908 RESID 136 (E): HA 3.922 3.922 3.864 0.058 RESID 136 (E): C 179.199 179.199 178.905 0.294 RESID 136 (E): CA 59.837 59.837 59.373 0.464 RESID 136 (E): CB 29.786 29.786 29.464 0.322 RESID 136 (E): H 7.216 7.216 8.458 -1.242 RESID 137 (K): N 120.789 120.789 119.716 1.073 RESID 137 (K): HA 4.204 4.204 3.895 0.309 RESID 137 (K): C 178.834 178.834 178.876 -0.042 RESID 137 (K): CA 57.343 57.343 59.086 -1.743 RESID 137 (K): CB 30.463 30.463 31.785 -1.322 RESID 137 (K): H 7.681 7.681 7.938 -0.257 RESID 138 (F): N 118.373 118.373 116.417 1.956 RESID 138 (F): HA 4.033 4.033 3.902 0.131 RESID 138 (F): C 178.027 178.027 177.727 0.300 RESID 138 (F): CA 57.507 57.507 60.166 -2.659 RESID 138 (F): CB 35.889 35.889 37.328 -1.439 RESID 138 (F): H 8.059 8.059 7.168 0.891 RESID 139 (N): N 117.611 117.611 116.585 1.026 RESID 139 (N): HA 4.404 4.404 4.598 -0.194 RESID 139 (N): C 178.190 178.190 177.413 0.777 RESID 139 (N): CA 56.224 56.224 56.020 0.204 RESID 139 (N): CB 36.734 36.734 38.219 -1.485 RESID 139 (N): H 8.683 8.683 8.028 0.655 RESID 140 (E): N 121.432 121.432 122.028 -0.596 RESID 140 (E): HA 4.005 4.005 4.049 -0.044 RESID 140 (E): C 179.751 179.751 179.142 0.609 RESID 140 (E): CA 59.310 59.310 59.636 -0.326 RESID 140 (E): CB 30.055 30.055 29.730 0.325 RESID 140 (E): H 7.868 7.868 8.630 -0.762 RESID 141 (L): N 119.968 119.968 119.952 0.016 RESID 141 (L): HA 4.016 4.016 4.092 -0.076 RESID 141 (L): C 179.293 179.293 178.572 0.721 RESID 141 (L): CA 57.436 57.436 57.038 0.398 RESID 141 (L): CB 41.183 41.183 42.045 -0.862 RESID 141 (L): H 8.303 8.303 7.751 0.552 RESID 142 (L): N 115.040 115.040 116.062 -1.022 RESID 142 (L): HA 4.384 4.384 4.368 0.016 RESID 142 (L): C 178.002 178.002 177.783 0.219 RESID 142 (L): CA 55.279 55.279 55.151 0.128 RESID 142 (L): CB 42.646 42.646 42.189 0.457 RESID 142 (L): H 8.230 8.230 7.634 0.596 RESID 143 (G): N 108.977 108.977 106.882 2.095 RESID 143 (G): C 175.216 175.216 174.472 0.744 RESID 143 (G): CA 46.741 46.741 45.706 1.035 RESID 143 (G): H 7.762 7.762 7.699 0.063 RESID 144 (L): N 119.660 119.660 120.168 -0.508 RESID 144 (L): HA 4.488 4.488 4.666 -0.178 RESID 144 (L): C 177.375 177.375 176.037 1.338 RESID 144 (L): CA 54.525 54.525 54.384 0.141 RESID 144 (L): CB 42.773 42.773 42.259 0.514 RESID 144 (L): H 8.241 8.241 8.384 -0.143 RESID 145 (E): N 119.959 119.959 119.372 0.587 RESID 145 (E): HA 4.241 4.241 4.300 -0.059 RESID 145 (E): C 177.075 177.075 176.904 0.171 RESID 145 (E): CA 56.799 56.799 56.292 0.507 RESID 145 (E): CB 30.168 30.168 29.493 0.675 RESID 145 (E): H 8.410 8.410 8.083 0.327 RESID 146 (G): N 109.412 109.412 107.642 1.770 RESID 146 (G): C 174.276 174.276 174.717 -0.441 RESID 146 (G): CA 45.445 45.445 44.812 0.633 RESID 146 (G): H 8.422 8.422 8.416 0.006 RESID 151 (H): HA 4.656 4.656 4.692 -0.036 RESID 151 (H): C 173.990 173.990 173.848 0.142 RESID 151 (H): CA 56.044 56.044 55.118 0.926 RESID 151 (H): CB 30.076 30.076 30.484 -0.408 N HA C CA CB H RESID 3 (L): ----- 0.022 0.244 0.614 1.559 ----- RESID 4 (R): -3.670 0.385 0.701 -2.272 0.145 0.362 RESID 5 (S): 3.578 -0.129 0.689 0.560 1.539 0.328 RESID 6 (G): -1.925 ----- 0.104 0.627 ----- -0.137 RESID 7 (N): 2.277 0.468 1.074 -2.539 1.454 0.420 RESID 8 (P): ----- -0.006 -0.518 -0.350 0.594 ----- RESID 9 (S): -6.339 0.037 -1.709 -2.112 0.817 -0.496 RESID 10 (A): 3.390 -0.696 -0.399 -0.879 0.399 0.017 RESID 11 (A): 2.480 -0.657 0.936 0.570 -0.958 0.134 RESID 12 (S): -0.195 -0.186 -0.728 0.869 -1.009 0.487 RESID 13 (F): -2.680 0.307 0.641 0.066 1.577 -0.362 RESID 14 (S): 0.706 0.300 -0.252 -0.227 -0.935 -0.249 RESID 15 (Y): -1.683 0.320 -0.707 -0.158 1.345 -0.747 RESID 16 (P): ----- 0.318 -0.197 -0.521 0.626 ----- RESID 17 (D): -5.567 0.741 2.557 -2.078 -1.003 -0.300 RESID 18 (I): -4.711 0.481 -1.335 -2.333 0.928 -0.191 RESID 19 (N): 1.857 0.393 0.031 -1.017 1.191 -0.435 RESID 20 (G): 0.891 ----- 0.967 0.588 ----- 0.130 RESID 21 (K): 3.635 -0.149 0.881 1.028 -1.310 1.052 RESID 22 (T): -3.229 -0.113 0.390 0.950 0.425 -0.241 RESID 23 (V): 1.172 -0.001 -0.792 0.562 2.154 -0.000 RESID 24 (S): -2.063 0.428 1.173 -1.127 -0.544 0.283 RESID 25 (L): 2.762 0.031 1.583 1.516 -0.968 -0.163 RESID 26 (A): 2.759 0.024 1.881 0.919 -0.184 0.043 RESID 27 (D): -1.725 0.030 -0.756 0.154 -0.241 0.077 RESID 28 (L): 1.991 0.301 -1.344 -0.513 -0.955 0.147 RESID 29 (K): -2.050 0.210 0.611 -0.062 0.841 -0.460 RESID 30 (G): -1.604 ----- 0.410 -0.364 ----- 0.355 RESID 31 (K): 0.136 -0.401 -2.077 0.352 1.452 0.127 RESID 32 (Y): -5.327 -0.289 -0.682 -0.095 -0.339 -0.717 RESID 33 (I): -2.744 0.346 0.078 0.223 0.900 -0.535 RESID 34 (Y): 0.965 0.234 0.682 0.496 -0.353 -0.410 RESID 35 (I): -0.937 0.585 0.073 -0.361 1.591 1.007 RESID 36 (D): -2.295 -0.982 -1.413 -0.376 -2.470 -0.025 RESID 37 (V): 8.144 0.012 -0.704 1.045 -1.124 0.596 RESID 38 (W): -1.210 0.153 -1.291 1.099 1.996 -0.133 RESID 39 (A): -8.136 0.303 3.833 1.088 1.302 -1.412 RESID 40 (T): 1.156 -0.703 0.116 2.716 0.845 1.820 RESID 41 (W): -6.846 -0.326 1.222 -0.713 1.191 -0.853 RESID 42 (C): 3.553 -0.044 0.577 0.733 -3.113 -0.283 RESID 43 (G): 10.405 ----- ----- 3.393 ----- 0.838 RESID 44 (P): ----- 0.177 1.207 0.638 1.440 ----- RESID 45 (C): -2.299 0.040 1.438 1.892 1.176 -0.549 RESID 46 (R): -0.748 -0.131 2.614 1.944 0.175 -0.094 RESID 47 (G): -2.131 ----- 0.271 0.476 ----- 0.537 RESID 48 (E): -2.578 -0.059 -1.616 0.191 0.927 -0.742 RESID 49 (L): -4.259 -0.024 0.662 -0.859 -0.796 -0.409 RESID 50 (P): ----- 0.114 1.439 0.193 -0.235 ----- RESID 51 (A): 1.827 0.039 0.934 0.031 -0.040 -0.218 RESID 52 (L): 1.199 0.059 -0.358 0.199 0.271 -0.015 RESID 53 (K): 1.704 0.001 0.223 0.644 0.417 -0.102 RESID 54 (E): -2.314 -0.154 0.547 0.911 0.207 -0.091 RESID 55 (L): 0.351 0.381 0.142 0.471 1.484 0.147 RESID 56 (E): -0.800 -0.520 1.154 0.099 -2.104 0.898 RESID 57 (E): -0.113 0.089 1.236 0.735 0.165 -0.150 RESID 58 (K): 1.939 -0.036 1.209 0.930 -0.115 0.913 RESID 59 (Y): -3.061 -0.322 0.084 2.583 -1.238 0.483 RESID 60 (A): 3.332 -0.308 1.614 1.414 0.286 -0.452 RESID 61 (G): 0.453 ----- -0.828 -0.300 ----- 0.204 RESID 62 (K): -1.917 0.684 2.328 -4.476 1.015 0.244 RESID 63 (D): 7.348 -0.311 0.084 0.970 -3.386 0.330 RESID 64 (I): 3.508 0.140 0.365 -0.323 0.658 1.284 RESID 65 (H): 1.219 0.119 -0.090 0.653 3.518 0.313 RESID 66 (F): -2.384 0.157 0.479 0.299 1.034 -0.498 RESID 67 (V): -0.275 -0.326 -1.490 -0.083 2.100 -0.407 RESID 68 (S): 0.007 0.482 0.012 -0.461 2.020 0.487 RESID 69 (L): -1.989 -0.928 -0.828 -0.837 -1.601 0.220 RESID 70 (S): -5.926 -0.212 1.784 -1.060 -0.643 -0.791 RESID 71 (C): -3.601 0.448 -0.282 -1.547 1.715 -0.493 RESID 72 (D): -0.777 -0.519 -0.286 1.567 -0.474 0.983 RESID 73 (K): ----- -0.152 0.320 0.904 -0.021 ----- RESID 74 (N): -2.650 -0.039 0.268 -0.970 -0.213 -0.170 RESID 75 (K): 1.653 -0.138 0.216 -0.409 1.055 0.511 RESID 76 (K): -2.291 0.372 0.534 -1.372 -0.357 -0.661 RESID 77 (A): 0.688 -0.027 1.590 0.260 -0.361 -0.723 RESID 78 (W): -0.830 -0.085 -1.369 2.517 -2.691 -1.081 RESID 79 (E): 0.446 -0.576 0.755 -0.486 1.614 0.119 RESID 80 (N): -0.096 -0.170 -0.847 0.982 0.231 0.587 RESID 81 (M): -0.616 -0.095 0.415 2.785 0.175 -0.006 RESID 82 (V): -1.185 -0.221 1.525 1.136 1.002 0.042 RESID 83 (T): -4.319 -0.004 1.671 -0.441 0.555 0.060 RESID 84 (K): 4.272 -0.158 0.766 1.669 -0.458 1.184 RESID 85 (D): -1.011 0.194 -0.637 -1.430 -1.714 -0.127 RESID 86 (Q): 0.566 -0.001 1.104 0.039 0.299 -0.476 RESID 87 (L): -2.989 -0.399 1.626 1.622 -1.154 0.131 RESID 88 (K): -1.798 0.218 0.835 -0.075 -0.240 0.020 RESID 89 (G): 2.817 ----- 0.150 1.026 ----- 0.281 RESID 90 (I): 0.085 0.136 1.104 2.038 1.711 0.582 RESID 91 (Q): 2.847 -0.217 0.263 1.068 -3.753 0.604 RESID 92 (L): 5.278 0.198 1.784 -1.513 -1.738 -0.236 RESID 93 (H): 1.206 -1.152 0.470 0.939 -1.589 -0.947 RESID 94 (M): -1.609 -0.502 0.314 -1.626 -0.483 -0.443 RESID 95 (G): -2.477 ----- -1.169 -0.273 ----- -2.065 RESID 96 (T): -2.956 -0.066 -0.689 -2.799 -0.356 0.597 RESID 97 (D): -1.683 -0.267 2.009 1.238 3.707 -0.738 RESID 98 (R): 8.621 0.118 -0.619 -2.110 1.224 1.551 RESID 99 (T): -1.042 -0.087 1.050 0.620 0.457 0.193 RESID 100 (F): 1.066 -0.322 0.909 1.430 1.127 -0.214 RESID 101 (M): -2.209 -0.274 1.112 0.560 0.697 0.044 RESID 102 (D): -4.410 0.170 0.446 -1.623 -0.412 0.435 RESID 103 (A): 1.181 -0.064 0.616 0.710 0.359 -0.000 RESID 104 (Y): -2.117 -0.346 -1.103 0.779 -0.887 -0.027 RESID 105 (L): 1.841 0.045 0.482 0.087 -0.449 -0.237 RESID 106 (I): -1.669 0.210 -0.742 -0.762 0.628 0.745 RESID 107 (N): 3.699 0.060 -0.755 -0.653 -0.934 0.263 RESID 108 (G): -0.502 ----- -0.973 0.877 ----- -0.156 RESID 109 (I): -10.836 0.131 -0.570 0.454 1.034 -0.356 RESID 110 (P): ----- 0.098 0.526 0.309 3.771 ----- RESID 111 (R): 1.396 0.650 -3.206 0.139 1.115 -0.756 RESID 112 (F): 3.782 0.756 -0.261 0.025 1.631 1.257 RESID 113 (I): 1.058 -0.358 -0.903 0.523 1.688 0.078 RESID 114 (L): 1.126 0.478 0.442 -0.090 0.679 -0.063 RESID 115 (L): 3.492 0.265 1.189 -0.919 -1.975 0.502 RESID 116 (D): -1.229 0.154 -0.354 -1.039 -1.722 0.480 RESID 117 (R): -9.005 -0.212 -0.746 -1.008 0.498 -0.277 RESID 118 (D): -0.318 0.470 -0.223 -2.224 1.264 -0.045 RESID 119 (G): 2.610 ----- 0.074 1.119 ----- -0.141 RESID 120 (K): 0.769 -0.335 1.082 1.671 -1.157 0.959 RESID 121 (I): -6.346 -0.114 1.252 0.432 2.015 -0.364 RESID 122 (I): -1.267 0.024 0.305 1.813 0.136 0.175 RESID 123 (S): -4.144 -0.031 0.407 0.200 0.421 -0.420 RESID 124 (A): 3.510 0.193 -1.913 -0.655 -0.413 0.653 RESID 125 (N): 3.905 -0.029 -0.474 -0.624 -1.323 0.351 RESID 126 (M): -1.932 -0.382 0.171 -1.274 -3.544 -0.737 RESID 127 (T): -1.146 -0.041 1.422 1.791 -0.227 -0.572 RESID 128 (R): -5.567 -1.151 0.961 -1.201 1.222 0.874 RESID 129 (P): ----- -0.420 -1.546 1.058 0.135 ----- RESID 130 (S): -2.607 -0.314 0.069 -1.017 -0.395 0.191 RESID 131 (D): 4.585 -0.030 1.759 0.002 0.876 -0.108 RESID 132 (P): ----- 0.150 0.287 0.460 0.421 ----- RESID 133 (K): -0.783 -0.216 0.566 -0.195 0.904 1.051 RESID 134 (T): 4.469 -0.469 -2.123 0.139 -1.325 -0.236 RESID 135 (A): -1.746 -0.444 -0.609 -0.102 -0.337 -0.311 RESID 136 (E): -3.908 0.058 0.294 0.464 0.322 -1.242 RESID 137 (K): 1.073 0.309 -0.042 -1.743 -1.322 -0.257 RESID 138 (F): 1.956 0.131 0.300 -2.659 -1.439 0.891 RESID 139 (N): 1.026 -0.194 0.777 0.204 -1.485 0.655 RESID 140 (E): -0.596 -0.044 0.609 -0.326 0.325 -0.762 RESID 141 (L): 0.016 -0.076 0.721 0.398 -0.862 0.552 RESID 142 (L): -1.022 0.016 0.219 0.128 0.457 0.596 RESID 143 (G): 2.095 ----- 0.744 1.035 ----- 0.063 RESID 144 (L): -0.508 -0.178 1.338 0.141 0.514 -0.143 RESID 145 (E): 0.587 -0.059 0.171 0.507 0.675 0.327 RESID 146 (G): 1.770 ----- -0.441 0.633 ----- 0.006 RESID 151 (H): ----- -0.036 0.142 0.926 -0.408 ----- DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 135 Average Difference: 0.306 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 158 Average Difference: -0.014 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 144 Average Difference: -0.253 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 146 Average Difference: -0.103 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 134 Average Difference: -0.113 +/- 1.339 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 135 Average Difference: -0.034 +/- 0.595 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.267 -0.146 RESID 2 (S): CA 57.293 57.293 61.581 -4.288 RESID 2 (S): CB 63.545 63.545 63.277 0.268 RESID 3 (L): HA 4.432 4.432 4.831 -0.399 RESID 3 (L): C 177.383 177.383 177.244 0.139 RESID 3 (L): CA 55.575 55.575 53.991 1.584 RESID 3 (L): CB 42.584 42.584 40.655 1.929 RESID 4 (R): N 122.080 122.080 120.819 1.261 RESID 4 (R): HA 4.384 4.384 3.831 0.553 RESID 4 (R): C 176.410 176.410 175.872 0.538 RESID 4 (R): CA 56.269 56.269 58.636 -2.367 RESID 4 (R): CB 30.842 30.842 27.943 2.899 RESID 4 (R): H 8.410 8.410 7.906 0.504 RESID 5 (S): N 117.023 117.023 115.981 1.042 RESID 5 (S): HA 4.423 4.423 4.749 -0.326 RESID 5 (S): C 175.039 175.039 174.403 0.636 RESID 5 (S): CA 58.605 58.605 57.817 0.788 RESID 5 (S): CB 64.044 64.044 64.471 -0.427 RESID 5 (S): H 8.292 8.292 8.180 0.112 RESID 6 (G): N 110.718 110.718 111.484 -0.766 RESID 6 (G): C 173.654 173.654 172.252 1.402 RESID 6 (G): CA 45.273 45.273 45.474 -0.201 RESID 6 (G): H 8.446 8.446 8.417 0.029 RESID 7 (N): N 119.287 119.287 120.715 -1.428 RESID 7 (N): HA 5.024 5.024 5.092 -0.068 RESID 7 (N): C 173.672 173.672 173.472 0.200 RESID 7 (N): CA 51.357 51.357 51.226 0.131 RESID 7 (N): CB 38.927 38.927 41.238 -2.311 RESID 7 (N): H 8.273 8.273 7.597 0.676 RESID 8 (P): HA 4.447 4.447 4.332 0.115 RESID 8 (P): C 176.899 176.899 176.621 0.278 RESID 8 (P): CA 63.429 63.429 63.935 -0.506 RESID 8 (P): CB 32.216 32.216 31.827 0.389 RESID 9 (S): N 115.642 115.642 109.934 5.708 RESID 9 (S): HA 4.415 4.415 4.231 0.184 RESID 9 (S): C 174.714 174.714 174.789 -0.075 RESID 9 (S): CA 58.488 58.488 59.242 -0.754 RESID 9 (S): CB 64.048 64.048 62.835 1.213 RESID 9 (S): H 8.336 8.336 7.832 0.504 RESID 10 (A): N 126.808 126.808 124.337 2.471 RESID 10 (A): HA 4.262 4.262 5.107 -0.845 RESID 10 (A): C 177.233 177.233 177.215 0.018 RESID 10 (A): CA 53.230 53.230 51.267 1.963 RESID 10 (A): CB 19.187 19.187 18.447 0.740 RESID 10 (A): H 8.137 8.137 8.453 -0.316 RESID 11 (A): N 120.449 120.449 127.722 -7.273 RESID 11 (A): HA 4.261 4.261 4.279 -0.018 RESID 11 (A): C 177.469 177.469 176.650 0.819 RESID 11 (A): CA 52.475 52.475 51.804 0.671 RESID 11 (A): CB 19.485 19.485 17.457 2.028 RESID 11 (A): H 7.851 7.851 8.350 -0.499 RESID 12 (S): N 114.186 114.186 112.614 1.572 RESID 12 (S): HA 4.312 4.312 3.888 0.424 RESID 12 (S): C 173.593 173.593 173.478 0.115 RESID 12 (S): CA 58.099 58.099 58.716 -0.617 RESID 12 (S): CB 63.320 63.320 62.564 0.756 RESID 12 (S): H 7.990 7.990 8.422 -0.432 RESID 13 (F): N 118.092 118.092 116.887 1.205 RESID 13 (F): HA 4.780 4.780 4.411 0.369 RESID 13 (F): C 174.220 174.220 174.688 -0.468 RESID 13 (F): CA 56.717 56.717 57.132 -0.415 RESID 13 (F): CB 41.151 41.151 39.454 1.697 RESID 13 (F): H 7.147 7.147 7.425 -0.278 RESID 14 (S): N 116.456 116.456 117.692 -1.236 RESID 14 (S): HA 5.162 5.162 4.966 0.196 RESID 14 (S): C 172.626 172.626 172.657 -0.031 RESID 14 (S): CA 57.390 57.390 56.968 0.422 RESID 14 (S): CB 64.518 64.518 64.324 0.194 RESID 14 (S): H 7.616 7.616 7.823 -0.207 RESID 15 (Y): N 122.384 122.384 124.826 -2.442 RESID 15 (Y): HA 5.206 5.206 5.002 0.204 RESID 15 (Y): C 172.543 172.543 173.627 -1.084 RESID 15 (Y): CA 55.946 55.946 55.954 -0.008 RESID 15 (Y): CB 43.227 43.227 41.889 1.338 RESID 15 (Y): H 8.558 8.558 9.222 -0.664 RESID 16 (P): HA 5.109 5.109 4.840 0.269 RESID 16 (P): C 176.475 176.475 176.549 -0.074 RESID 16 (P): CA 61.981 61.981 62.361 -0.381 RESID 16 (P): CB 32.662 32.662 32.002 0.660 RESID 17 (D): N 119.834 119.834 125.066 -5.232 RESID 17 (D): HA 5.739 5.739 4.779 0.960 RESID 17 (D): C 180.740 180.740 178.364 2.376 RESID 17 (D): CA 51.717 51.717 54.310 -2.593 RESID 17 (D): CB 42.561 42.561 43.215 -0.654 RESID 17 (D): H 8.643 8.643 8.875 -0.232 RESID 18 (I): N 118.340 118.340 124.507 -6.167 RESID 18 (I): HA 4.451 4.451 4.067 0.384 RESID 18 (I): C 175.742 175.742 176.482 -0.740 RESID 18 (I): CA 61.894 61.894 63.589 -1.695 RESID 18 (I): CB 39.240 39.240 38.518 0.722 RESID 18 (I): H 8.450 8.450 8.622 -0.172 RESID 19 (N): N 119.377 119.377 117.457 1.920 RESID 19 (N): HA 5.015 5.015 4.695 0.320 RESID 19 (N): C 175.892 175.892 175.734 0.158 RESID 19 (N): CA 53.307 53.307 54.080 -0.773 RESID 19 (N): CB 39.825 39.825 39.549 0.276 RESID 19 (N): H 8.376 8.376 8.983 -0.607 RESID 20 (G): N 109.535 109.535 108.632 0.903 RESID 20 (G): C 174.285 174.285 173.187 1.098 RESID 20 (G): CA 45.793 45.793 45.074 0.719 RESID 20 (G): H 8.539 8.539 8.437 0.102 RESID 21 (K): N 124.675 124.675 120.871 3.804 RESID 21 (K): HA 4.443 4.443 4.618 -0.175 RESID 21 (K): C 176.537 176.537 175.912 0.625 RESID 21 (K): CA 55.444 55.444 54.264 1.180 RESID 21 (K): CB 32.754 32.754 33.999 -1.245 RESID 21 (K): H 8.608 8.608 7.598 1.010 RESID 22 (T): N 120.666 120.666 124.896 -4.230 RESID 22 (T): HA 4.087 4.087 4.143 -0.056 RESID 22 (T): C 174.431 174.431 173.695 0.736 RESID 22 (T): CA 64.292 64.292 63.863 0.429 RESID 22 (T): CB 69.069 69.069 68.820 0.249 RESID 22 (T): H 8.595 8.595 8.816 -0.221 RESID 23 (V): N 131.207 131.207 129.970 1.237 RESID 23 (V): HA 4.192 4.192 4.422 -0.230 RESID 23 (V): C 174.244 174.244 174.542 -0.298 RESID 23 (V): CA 62.456 62.456 60.405 2.051 RESID 23 (V): CB 33.791 33.791 33.689 0.102 RESID 23 (V): H 8.937 8.937 9.048 -0.111 RESID 24 (S): N 120.787 120.787 121.767 -0.980 RESID 24 (S): HA 5.407 5.407 5.329 0.078 RESID 24 (S): C 176.169 176.169 175.070 1.099 RESID 24 (S): CA 55.135 55.135 56.165 -1.030 RESID 24 (S): CB 65.646 65.646 66.241 -0.595 RESID 24 (S): H 8.554 8.554 8.532 0.022 RESID 25 (L): N 124.332 124.332 121.705 2.627 RESID 25 (L): HA 3.687 3.687 3.662 0.025 RESID 25 (L): C 179.364 179.364 177.781 1.583 RESID 25 (L): CA 58.217 58.217 57.464 0.753 RESID 25 (L): CB 40.538 40.538 41.234 -0.696 RESID 25 (L): H 7.811 7.811 8.230 -0.419 RESID 26 (A): N 119.799 119.799 117.445 2.354 RESID 26 (A): HA 3.993 3.993 3.913 0.080 RESID 26 (A): C 179.719 179.719 177.712 2.007 RESID 26 (A): CA 54.663 54.663 53.873 0.790 RESID 26 (A): CB 18.323 18.323 18.346 -0.023 RESID 26 (A): H 8.099 8.099 8.167 -0.068 RESID 27 (D): N 116.553 116.553 117.481 -0.928 RESID 27 (D): HA 4.473 4.473 4.466 0.007 RESID 27 (D): C 176.915 176.915 177.301 -0.386 RESID 27 (D): CA 56.251 56.251 55.784 0.467 RESID 27 (D): CB 40.788 40.788 41.031 -0.243 RESID 27 (D): H 7.572 7.572 7.595 -0.023 RESID 28 (L): N 118.950 118.950 116.980 1.970 RESID 28 (L): HA 4.233 4.233 3.427 0.806 RESID 28 (L): C 175.542 175.542 176.350 -0.808 RESID 28 (L): CA 53.706 53.706 54.343 -0.637 RESID 28 (L): CB 41.049 41.049 42.414 -1.365 RESID 28 (L): H 7.363 7.363 7.109 0.254 RESID 29 (K): N 118.429 118.429 120.198 -1.769 RESID 29 (K): HA 4.352 4.352 4.090 0.262 RESID 29 (K): C 178.063 178.063 177.830 0.233 RESID 29 (K): CA 57.777 57.777 57.617 0.160 RESID 29 (K): CB 33.440 33.440 32.863 0.577 RESID 29 (K): H 6.780 6.780 7.522 -0.742 RESID 30 (G): N 112.426 112.426 112.834 -0.408 RESID 30 (G): C 173.801 173.801 173.606 0.195 RESID 30 (G): CA 44.611 44.611 45.213 -0.602 RESID 30 (G): H 9.398 9.398 8.756 0.642 RESID 31 (K): N 119.295 119.295 118.790 0.505 RESID 31 (K): HA 4.152 4.152 4.534 -0.382 RESID 31 (K): C 173.862 173.862 175.286 -1.424 RESID 31 (K): CA 55.188 55.188 55.072 0.116 RESID 31 (K): CB 36.968 36.968 35.179 1.789 RESID 31 (K): H 7.496 7.496 7.340 0.156 RESID 32 (Y): N 116.984 116.984 121.067 -4.083 RESID 32 (Y): HA 4.157 4.157 4.543 -0.386 RESID 32 (Y): C 175.226 175.226 176.047 -0.821 RESID 32 (Y): CA 60.590 60.590 60.398 0.192 RESID 32 (Y): CB 39.121 39.121 39.095 0.026 RESID 32 (Y): H 7.521 7.521 8.201 -0.680 RESID 33 (I): N 118.052 118.052 120.405 -2.353 RESID 33 (I): HA 4.907 4.907 4.678 0.229 RESID 33 (I): C 174.308 174.308 174.483 -0.175 RESID 33 (I): CA 60.702 60.702 60.275 0.427 RESID 33 (I): CB 41.616 41.616 41.546 0.070 RESID 33 (I): H 8.467 8.467 9.396 -0.929 RESID 34 (Y): N 130.242 130.242 126.750 3.492 RESID 34 (Y): HA 5.526 5.526 4.932 0.594 RESID 34 (Y): C 174.245 174.245 173.102 1.143 RESID 34 (Y): CA 56.158 56.158 56.465 -0.307 RESID 34 (Y): CB 40.133 40.133 41.767 -1.634 RESID 34 (Y): H 8.905 8.905 9.340 -0.435 RESID 35 (I): N 128.697 128.697 129.077 -0.380 RESID 35 (I): HA 5.342 5.342 5.269 0.073 RESID 35 (I): C 174.520 174.520 174.662 -0.142 RESID 35 (I): CA 59.749 59.749 58.264 1.485 RESID 35 (I): CB 40.899 40.899 38.175 2.724 RESID 35 (I): H 9.445 9.445 8.574 0.871 RESID 36 (D): N 123.675 123.675 128.111 -4.436 RESID 36 (D): HA 4.848 4.848 5.317 -0.469 RESID 36 (D): C 174.385 174.385 175.519 -1.134 RESID 36 (D): CA 51.294 51.294 52.436 -1.142 RESID 36 (D): CB 41.778 41.778 44.362 -2.584 RESID 36 (D): H 8.875 8.875 8.714 0.161 RESID 37 (V): N 127.159 127.159 120.748 6.411 RESID 37 (V): HA 4.959 4.959 4.663 0.296 RESID 37 (V): C 175.046 175.046 175.357 -0.311 RESID 37 (V): CA 62.245 62.245 61.122 1.123 RESID 37 (V): CB 31.807 31.807 32.225 -0.418 RESID 37 (V): H 8.603 8.603 7.934 0.669 RESID 38 (W): N 124.161 124.161 127.407 -3.246 RESID 38 (W): HA 5.237 5.237 5.108 0.129 RESID 38 (W): C 171.995 171.995 173.603 -1.608 RESID 38 (W): CA 55.207 55.207 53.330 1.877 RESID 38 (W): CB 33.187 33.187 30.167 3.020 RESID 38 (W): H 8.562 8.562 8.334 0.228 RESID 39 (A): N 116.252 116.252 125.542 -9.290 RESID 39 (A): HA 3.678 3.678 3.879 -0.201 RESID 39 (A): C 178.664 178.664 174.817 3.847 RESID 39 (A): CA 51.466 51.466 50.342 1.124 RESID 39 (A): CB 22.341 22.341 20.991 1.350 RESID 39 (A): H 6.757 6.757 7.835 -1.078 RESID 40 (T): N 114.321 114.321 113.661 0.660 RESID 40 (T): HA 3.907 3.907 4.626 -0.719 RESID 40 (T): C 175.885 175.885 176.290 -0.405 RESID 40 (T): CA 65.447 65.447 62.986 2.461 RESID 40 (T): CB 70.106 70.106 69.786 0.320 RESID 40 (T): H 9.639 9.639 8.650 0.989 RESID 41 (W): N 114.483 114.483 122.524 -8.041 RESID 41 (W): HA 4.563 4.563 4.715 -0.152 RESID 41 (W): C 176.189 176.189 175.931 0.258 RESID 41 (W): CA 54.698 54.698 57.311 -2.613 RESID 41 (W): CB 29.977 29.977 28.055 1.922 RESID 41 (W): H 6.401 6.401 7.715 -1.314 RESID 42 (C): N 123.536 123.536 116.155 7.381 RESID 42 (C): HA 4.568 4.568 4.411 0.157 RESID 42 (C): C 175.726 175.726 176.382 -0.656 RESID 42 (C): CA 58.700 58.700 57.810 0.890 RESID 42 (C): CB 27.121 27.121 28.026 -0.905 RESID 42 (C): H 6.883 6.883 7.108 -0.225 RESID 43 (G): N 120.977 120.977 111.080 9.897 RESID 43 (G): CA 49.204 49.204 46.516 2.688 RESID 43 (G): H 9.653 9.653 7.595 2.058 RESID 44 (P): HA 4.487 4.487 4.293 0.194 RESID 44 (P): C 179.956 179.956 178.159 1.797 RESID 44 (P): CA 65.642 65.642 64.991 0.651 RESID 44 (P): CB 32.578 32.578 31.395 1.183 RESID 45 (C): N 113.925 113.925 117.394 -3.469 RESID 45 (C): HA 4.313 4.313 4.658 -0.345 RESID 45 (C): C 178.325 178.325 176.733 1.592 RESID 45 (C): CA 63.392 63.392 60.429 2.963 RESID 45 (C): CB 28.505 28.505 26.962 1.543 RESID 45 (C): H 7.676 7.676 7.612 0.064 RESID 46 (R): N 120.336 120.336 118.565 1.771 RESID 46 (R): HA 4.069 4.069 4.320 -0.251 RESID 46 (R): C 180.446 180.446 177.950 2.496 RESID 46 (R): CA 59.785 59.785 56.678 3.107 RESID 46 (R): CB 29.868 29.868 29.009 0.859 RESID 46 (R): H 8.109 8.109 7.942 0.167 RESID 47 (G): N 105.408 105.408 107.255 -1.847 RESID 47 (G): C 175.258 175.258 174.994 0.264 RESID 47 (G): CA 46.594 46.594 45.785 0.810 RESID 47 (G): H 8.466 8.466 8.177 0.289 RESID 48 (E): N 116.343 116.343 120.429 -4.086 RESID 48 (E): HA 4.525 4.525 4.281 0.244 RESID 48 (E): C 176.535 176.535 177.624 -1.089 RESID 48 (E): CA 55.792 55.792 57.169 -1.377 RESID 48 (E): CB 30.982 30.982 29.138 1.844 RESID 48 (E): H 7.050 7.050 7.761 -0.711 RESID 49 (L): N 118.652 118.652 121.537 -2.885 RESID 49 (L): HA 4.152 4.152 4.092 0.060 RESID 49 (L): C 176.832 176.832 176.525 0.307 RESID 49 (L): CA 59.345 59.345 60.569 -1.224 RESID 49 (L): CB 38.496 38.496 39.200 -0.704 RESID 49 (L): H 7.385 7.385 7.663 -0.278 RESID 50 (P): HA 4.253 4.253 4.173 0.080 RESID 50 (P): C 179.744 179.744 178.091 1.653 RESID 50 (P): CA 66.559 66.559 66.149 0.410 RESID 50 (P): CB 30.762 30.762 30.944 -0.182 RESID 51 (A): N 120.418 120.418 118.680 1.738 RESID 51 (A): HA 4.145 4.145 4.185 -0.040 RESID 51 (A): C 180.329 180.329 179.881 0.448 RESID 51 (A): CA 54.434 54.434 54.484 -0.050 RESID 51 (A): CB 18.370 18.370 18.290 0.080 RESID 51 (A): H 7.731 7.731 7.965 -0.234 RESID 52 (L): N 121.506 121.506 120.989 0.517 RESID 52 (L): HA 3.988 3.988 3.897 0.091 RESID 52 (L): C 177.944 177.944 178.158 -0.214 RESID 52 (L): CA 58.327 58.327 58.079 0.248 RESID 52 (L): CB 42.382 42.382 42.044 0.338 RESID 52 (L): H 8.355 8.355 8.285 0.070 RESID 53 (K): N 119.732 119.732 119.746 -0.014 RESID 53 (K): HA 3.903 3.903 3.786 0.117 RESID 53 (K): C 179.030 179.030 179.145 -0.115 RESID 53 (K): CA 59.846 59.846 60.293 -0.447 RESID 53 (K): CB 32.211 32.211 32.277 -0.066 RESID 53 (K): H 8.148 8.148 7.562 0.586 RESID 54 (E): N 117.779 117.779 118.861 -1.082 RESID 54 (E): HA 4.059 4.059 4.010 0.050 RESID 54 (E): C 179.646 179.646 179.280 0.366 RESID 54 (E): CA 59.625 59.625 59.417 0.208 RESID 54 (E): CB 29.567 29.567 29.140 0.427 RESID 54 (E): H 7.585 7.585 8.038 -0.453 RESID 55 (L): N 120.581 120.581 119.938 0.643 RESID 55 (L): HA 4.193 4.193 3.983 0.210 RESID 55 (L): C 178.557 178.557 178.808 -0.251 RESID 55 (L): CA 58.235 58.235 57.751 0.485 RESID 55 (L): CB 43.011 43.011 41.737 1.274 RESID 55 (L): H 8.096 8.096 7.591 0.505 RESID 56 (E): N 118.023 118.023 119.153 -1.130 RESID 56 (E): HA 3.177 3.177 3.604 -0.427 RESID 56 (E): C 179.650 179.650 178.963 0.687 RESID 56 (E): CA 58.871 58.871 59.355 -0.484 RESID 56 (E): CB 26.985 26.985 28.939 -1.954 RESID 56 (E): H 8.181 8.181 7.847 0.334 RESID 57 (E): N 117.828 117.828 118.071 -0.243 RESID 57 (E): HA 4.104 4.104 3.969 0.135 RESID 57 (E): C 179.700 179.700 179.521 0.179 RESID 57 (E): CA 59.027 59.027 58.859 0.168 RESID 57 (E): CB 29.665 29.665 28.990 0.675 RESID 57 (E): H 7.762 7.762 8.518 -0.756 RESID 58 (K): N 120.896 120.896 120.107 0.789 RESID 58 (K): HA 3.979 3.979 3.845 0.134 RESID 58 (K): C 178.715 178.715 178.893 -0.178 RESID 58 (K): CA 59.078 59.078 58.917 0.161 RESID 58 (K): CB 32.980 32.980 32.649 0.331 RESID 58 (K): H 8.410 8.410 7.714 0.696 RESID 59 (Y): N 113.713 113.713 115.737 -2.024 RESID 59 (Y): HA 4.312 4.312 4.571 -0.259 RESID 59 (Y): C 175.025 175.025 174.607 0.418 RESID 59 (Y): CA 58.973 58.973 56.232 2.741 RESID 59 (Y): CB 37.434 37.434 37.793 -0.359 RESID 59 (Y): H 8.102 8.102 8.056 0.046 RESID 60 (A): N 126.637 126.637 123.336 3.301 RESID 60 (A): HA 4.418 4.418 4.302 0.116 RESID 60 (A): C 179.208 179.208 178.004 1.204 RESID 60 (A): CA 54.534 54.534 53.422 1.112 RESID 60 (A): CB 18.589 18.589 18.670 -0.081 RESID 60 (A): H 7.201 7.201 7.777 -0.576 RESID 61 (G): N 111.816 111.816 110.233 1.583 RESID 61 (G): C 174.698 174.698 174.154 0.544 RESID 61 (G): CA 45.904 45.904 45.621 0.283 RESID 61 (G): H 9.184 9.184 8.799 0.385 RESID 62 (K): N 118.497 118.497 119.840 -1.343 RESID 62 (K): HA 4.879 4.879 4.584 0.295 RESID 62 (K): C 179.019 179.019 175.972 3.047 RESID 62 (K): CA 53.988 53.988 53.736 0.252 RESID 62 (K): CB 33.840 33.840 34.067 -0.227 RESID 62 (K): H 8.019 8.019 7.639 0.380 RESID 63 (D): N 122.982 122.982 121.466 1.516 RESID 63 (D): HA 4.527 4.527 4.690 -0.163 RESID 63 (D): C 174.065 174.065 174.742 -0.677 RESID 63 (D): CA 55.055 55.055 54.066 0.988 RESID 63 (D): CB 38.582 38.582 39.965 -1.383 RESID 63 (D): H 8.709 8.709 8.586 0.123 RESID 64 (I): N 122.219 122.219 119.514 2.705 RESID 64 (I): HA 4.607 4.607 4.615 -0.008 RESID 64 (I): C 174.627 174.627 173.622 1.005 RESID 64 (I): CA 59.712 59.712 60.276 -0.564 RESID 64 (I): CB 42.133 42.133 41.340 0.793 RESID 64 (I): H 8.678 8.678 7.515 1.163 RESID 65 (H): N 125.584 125.584 128.573 -2.989 RESID 65 (H): HA 5.043 5.043 4.923 0.120 RESID 65 (H): C 174.153 174.153 173.750 0.403 RESID 65 (H): CA 54.959 54.959 54.611 0.348 RESID 65 (H): CB 34.156 34.156 30.545 3.611 RESID 65 (H): H 9.204 9.204 9.110 0.094 RESID 66 (F): N 123.244 123.244 126.108 -2.864 RESID 66 (F): HA 5.210 5.210 4.824 0.386 RESID 66 (F): C 175.463 175.463 174.618 0.845 RESID 66 (F): CA 58.088 58.088 58.980 -0.892 RESID 66 (F): CB 39.637 39.637 38.347 1.290 RESID 66 (F): H 9.262 9.262 8.986 0.277 RESID 67 (V): N 126.201 126.201 125.416 0.785 RESID 67 (V): HA 4.834 4.834 5.246 -0.412 RESID 67 (V): C 174.364 174.364 175.377 -1.013 RESID 67 (V): CA 60.724 60.724 60.374 0.350 RESID 67 (V): CB 34.893 34.893 34.645 0.248 RESID 67 (V): H 8.843 8.843 9.258 -0.415 RESID 68 (S): N 124.528 124.528 122.516 2.012 RESID 68 (S): HA 5.585 5.585 5.480 0.105 RESID 68 (S): C 172.858 172.858 173.272 -0.414 RESID 68 (S): CA 57.282 57.282 56.433 0.849 RESID 68 (S): CB 65.032 65.032 64.624 0.408 RESID 68 (S): H 9.243 9.243 8.632 0.611 RESID 69 (L): N 126.695 126.695 125.435 1.260 RESID 69 (L): HA 4.517 4.517 5.504 -0.987 RESID 69 (L): C 174.652 174.652 176.842 -2.190 RESID 69 (L): CA 52.827 52.827 53.482 -0.655 RESID 69 (L): CB 43.895 43.895 44.194 -0.299 RESID 69 (L): H 9.360 9.360 9.042 0.318 RESID 70 (S): N 116.379 116.379 117.411 -1.032 RESID 70 (S): HA 4.905 4.905 5.046 -0.141 RESID 70 (S): C 176.307 176.307 174.935 1.372 RESID 70 (S): CA 55.213 55.213 55.976 -0.763 RESID 70 (S): CB 63.519 63.519 63.908 -0.389 RESID 70 (S): H 7.981 7.981 8.964 -0.983 RESID 71 (C): N 124.670 124.670 127.672 -3.002 RESID 71 (C): HA 4.958 4.958 4.369 0.589 RESID 71 (C): C 173.996 173.996 174.276 -0.280 RESID 71 (C): CA 55.483 55.483 58.273 -2.790 RESID 71 (C): CB 28.112 28.112 27.324 0.788 RESID 71 (C): H 8.609 8.609 8.943 -0.334 RESID 72 (D): N 122.398 122.398 122.496 -0.098 RESID 72 (D): HA 4.292 4.292 4.679 -0.387 RESID 72 (D): C 176.653 176.653 176.534 0.119 RESID 72 (D): CA 56.782 56.782 55.331 1.450 RESID 72 (D): CB 41.526 41.526 41.276 0.250 RESID 72 (D): H 8.557 8.557 7.271 1.286 RESID 73 (K): HA 4.065 4.065 4.332 -0.267 RESID 73 (K): C 176.545 176.545 176.465 0.080 RESID 73 (K): CA 58.458 58.458 57.992 0.466 RESID 73 (K): CB 32.641 32.641 33.036 -0.395 RESID 74 (N): N 117.616 117.616 119.630 -2.014 RESID 74 (N): HA 4.905 4.905 4.702 0.203 RESID 74 (N): C 174.894 174.894 175.430 -0.536 RESID 74 (N): CA 51.521 51.521 52.958 -1.437 RESID 74 (N): CB 38.109 38.109 36.673 1.436 RESID 74 (N): H 8.625 8.625 8.431 0.194 RESID 75 (K): N 126.797 126.797 124.085 2.712 RESID 75 (K): HA 3.423 3.423 3.686 -0.263 RESID 75 (K): C 178.058 178.058 178.022 0.036 RESID 75 (K): CA 60.173 60.173 60.410 -0.237 RESID 75 (K): CB 33.291 33.291 32.261 1.030 RESID 75 (K): H 8.588 8.588 8.374 0.214 RESID 76 (K): N 117.875 117.875 119.753 -1.878 RESID 76 (K): HA 4.200 4.200 3.907 0.293 RESID 76 (K): C 178.791 178.791 178.308 0.483 RESID 76 (K): CA 58.608 58.608 59.876 -1.268 RESID 76 (K): CB 31.490 31.490 31.968 -0.478 RESID 76 (K): H 8.041 8.041 8.533 -0.492 RESID 77 (A): N 121.567 121.567 121.566 0.001 RESID 77 (A): HA 4.123 4.123 4.125 -0.002 RESID 77 (A): C 181.191 181.191 179.574 1.617 RESID 77 (A): CA 54.957 54.957 54.774 0.183 RESID 77 (A): CB 17.759 17.759 17.802 -0.043 RESID 77 (A): H 7.366 7.366 8.276 -0.910 RESID 78 (W): N 119.497 119.497 120.046 -0.549 RESID 78 (W): HA 4.077 4.077 4.148 -0.071 RESID 78 (W): C 175.942 175.942 177.498 -1.556 RESID 78 (W): CA 61.761 61.761 59.171 2.590 RESID 78 (W): CB 27.272 27.272 29.823 -2.551 RESID 78 (W): H 7.187 7.187 8.228 -1.041 RESID 79 (E): N 118.771 118.771 117.942 0.829 RESID 79 (E): HA 3.014 3.014 3.464 -0.450 RESID 79 (E): C 179.863 179.863 179.306 0.557 RESID 79 (E): CA 59.110 59.110 59.369 -0.259 RESID 79 (E): CB 30.220 30.220 28.445 1.775 RESID 79 (E): H 8.813 8.813 8.604 0.209 RESID 80 (N): N 115.964 115.964 118.050 -2.086 RESID 80 (N): HA 4.339 4.339 4.343 -0.004 RESID 80 (N): C 176.749 176.749 177.565 -0.816 RESID 80 (N): CA 56.035 56.035 55.815 0.220 RESID 80 (N): CB 38.489 38.489 38.128 0.361 RESID 80 (N): H 8.491 8.491 8.129 0.362 RESID 81 (M): N 119.670 119.670 121.082 -1.412 RESID 81 (M): HA 4.149 4.149 4.141 0.008 RESID 81 (M): C 177.933 177.933 178.015 -0.082 RESID 81 (M): CA 60.276 60.276 59.275 1.001 RESID 81 (M): CB 32.518 32.518 32.764 -0.246 RESID 81 (M): H 7.667 7.667 7.626 0.041 RESID 82 (V): N 117.634 117.634 119.067 -1.433 RESID 82 (V): HA 3.303 3.303 3.563 -0.260 RESID 82 (V): C 179.005 179.005 177.573 1.432 RESID 82 (V): CA 67.037 67.037 66.419 0.618 RESID 82 (V): CB 31.765 31.765 31.111 0.654 RESID 82 (V): H 8.338 8.338 7.621 0.717 RESID 83 (T): N 110.519 110.519 115.552 -5.033 RESID 83 (T): HA 3.983 3.983 3.982 0.001 RESID 83 (T): C 177.591 177.591 176.264 1.327 RESID 83 (T): CA 65.431 65.431 66.706 -1.275 RESID 83 (T): CB 69.156 69.156 68.570 0.586 RESID 83 (T): H 7.659 7.659 7.597 0.062 RESID 84 (K): N 123.927 123.927 120.932 2.995 RESID 84 (K): HA 4.069 4.069 4.118 -0.049 RESID 84 (K): C 178.582 178.582 177.409 1.173 RESID 84 (K): CA 59.877 59.877 58.480 1.397 RESID 84 (K): CB 32.323 32.323 32.448 -0.125 RESID 84 (K): H 8.665 8.665 7.848 0.817 RESID 85 (D): N 116.280 116.280 116.901 -0.621 RESID 85 (D): HA 4.750 4.750 4.731 0.019 RESID 85 (D): C 175.086 175.086 175.382 -0.296 RESID 85 (D): CA 54.693 54.693 54.797 -0.104 RESID 85 (D): CB 39.685 39.685 40.932 -1.247 RESID 85 (D): H 8.179 8.179 8.129 0.050 RESID 86 (Q): N 116.258 116.258 113.527 2.731 RESID 86 (Q): HA 3.908 3.908 3.834 0.074 RESID 86 (Q): C 175.659 175.659 174.852 0.807 RESID 86 (Q): CA 56.171 56.171 56.464 -0.293 RESID 86 (Q): CB 26.290 26.290 26.228 0.062 RESID 86 (Q): H 7.431 7.431 7.522 -0.091 RESID 87 (L): N 117.031 117.031 120.080 -3.049 RESID 87 (L): HA 4.090 4.090 4.177 -0.087 RESID 87 (L): C 178.225 178.225 176.262 1.963 RESID 87 (L): CA 55.932 55.932 55.888 0.044 RESID 87 (L): CB 41.202 41.202 41.400 -0.198 RESID 87 (L): H 7.736 7.736 7.552 0.184 RESID 88 (K): N 122.367 122.367 123.520 -1.153 RESID 88 (K): HA 4.636 4.636 4.816 -0.180 RESID 88 (K): C 177.538 177.538 176.361 1.177 RESID 88 (K): CA 54.930 54.930 54.110 0.820 RESID 88 (K): CB 33.316 33.316 35.609 -2.293 RESID 88 (K): H 8.496 8.496 8.138 0.358 RESID 89 (G): N 108.452 108.452 106.805 1.647 RESID 89 (G): C 173.781 173.781 173.258 0.523 RESID 89 (G): CA 45.358 45.358 44.448 0.910 RESID 89 (G): H 8.497 8.497 8.037 0.460 RESID 90 (I): N 123.295 123.295 122.829 0.466 RESID 90 (I): HA 4.371 4.371 4.331 0.040 RESID 90 (I): C 175.606 175.606 174.702 0.904 RESID 90 (I): CA 62.001 62.001 61.095 0.906 RESID 90 (I): CB 38.036 38.036 37.989 0.047 RESID 90 (I): H 8.728 8.728 7.893 0.835 RESID 91 (Q): N 128.632 128.632 125.910 2.722 RESID 91 (Q): HA 4.766 4.766 4.806 -0.040 RESID 91 (Q): C 174.618 174.618 174.285 0.333 RESID 91 (Q): CA 54.850 54.850 53.712 1.139 RESID 91 (Q): CB 28.341 28.341 29.874 -1.533 RESID 91 (Q): H 8.762 8.762 9.874 -1.112 RESID 92 (L): N 120.830 120.830 124.322 -3.492 RESID 92 (L): HA 5.580 5.580 4.998 0.582 RESID 92 (L): C 176.828 176.828 176.015 0.813 RESID 92 (L): CA 52.801 52.801 53.709 -0.908 RESID 92 (L): CB 44.210 44.210 44.393 -0.183 RESID 92 (L): H 9.011 9.011 9.073 -0.062 RESID 93 (H): N 121.481 121.481 122.403 -0.922 RESID 93 (H): HA 3.931 3.931 4.883 -0.952 RESID 93 (H): C 173.590 173.590 173.137 0.453 RESID 93 (H): CA 56.583 56.583 55.655 0.928 RESID 93 (H): CB 32.250 32.250 33.003 -0.753 RESID 93 (H): H 8.038 8.038 8.553 -0.515 RESID 94 (M): N 121.881 121.881 124.254 -2.373 RESID 94 (M): HA 3.866 3.866 3.717 0.149 RESID 94 (M): C 177.035 177.035 175.954 1.081 RESID 94 (M): CA 55.189 55.189 56.977 -1.788 RESID 94 (M): CB 33.993 33.993 33.656 0.337 RESID 94 (M): H 8.039 8.039 8.477 -0.438 RESID 95 (G): N 104.041 104.041 105.360 -1.319 RESID 95 (G): C 174.251 174.251 173.946 0.305 RESID 95 (G): CA 46.580 46.580 45.250 1.330 RESID 95 (G): H 5.666 5.666 7.620 -1.954 RESID 96 (T): N 114.114 114.114 117.668 -3.554 RESID 96 (T): HA 4.211 4.211 4.474 -0.263 RESID 96 (T): C 175.122 175.122 174.040 1.082 RESID 96 (T): CA 61.339 61.339 62.144 -0.805 RESID 96 (T): CB 68.615 68.615 70.136 -1.521 RESID 96 (T): H 8.517 8.517 8.162 0.355 RESID 97 (D): N 121.892 121.892 123.748 -1.856 RESID 97 (D): HA 4.585 4.585 4.800 -0.215 RESID 97 (D): C 178.241 178.241 176.629 1.612 RESID 97 (D): CA 55.800 55.800 54.053 1.746 RESID 97 (D): CB 43.129 43.129 38.893 4.236 RESID 97 (D): H 7.563 7.563 8.393 -0.830 RESID 98 (R): N 127.508 127.508 119.887 7.621 RESID 98 (R): HA 4.392 4.392 4.176 0.216 RESID 98 (R): C 176.724 176.724 177.498 -0.774 RESID 98 (R): CA 55.939 55.939 58.654 -2.715 RESID 98 (R): CB 30.291 30.291 30.036 0.255 RESID 98 (R): H 9.225 9.225 7.844 1.381 RESID 99 (T): N 116.384 116.384 116.796 -0.412 RESID 99 (T): HA 3.987 3.987 3.974 0.013 RESID 99 (T): C 176.969 176.969 176.459 0.510 RESID 99 (T): CA 67.714 67.714 66.569 1.145 RESID 99 (T): CB 68.777 68.777 68.434 0.343 RESID 99 (T): H 8.382 8.382 8.269 0.113 RESID 100 (F): N 123.232 123.232 121.047 2.185 RESID 100 (F): HA 4.173 4.173 4.402 -0.229 RESID 100 (F): C 177.010 177.010 176.646 0.364 RESID 100 (F): CA 61.923 61.923 60.986 0.937 RESID 100 (F): CB 40.762 40.762 39.358 1.404 RESID 100 (F): H 7.998 7.998 7.598 0.400 RESID 101 (M): N 115.968 115.968 117.433 -1.465 RESID 101 (M): HA 3.975 3.975 4.152 -0.177 RESID 101 (M): C 178.763 178.763 177.599 1.164 RESID 101 (M): CA 58.552 58.552 58.673 -0.121 RESID 101 (M): CB 32.593 32.593 32.442 0.151 RESID 101 (M): H 7.828 7.828 7.958 -0.130 RESID 102 (D): N 117.553 117.553 120.931 -3.378 RESID 102 (D): HA 4.522 4.522 4.495 0.026 RESID 102 (D): C 179.503 179.503 178.404 1.099 RESID 102 (D): CA 56.890 56.890 57.553 -0.663 RESID 102 (D): CB 39.926 39.926 40.367 -0.441 RESID 102 (D): H 8.828 8.828 8.784 0.044 RESID 103 (A): N 122.984 122.984 121.973 1.011 RESID 103 (A): HA 3.986 3.986 4.065 -0.079 RESID 103 (A): C 178.782 178.782 178.255 0.527 RESID 103 (A): CA 55.094 55.094 54.429 0.665 RESID 103 (A): CB 18.563 18.563 18.376 0.187 RESID 103 (A): H 7.567 7.567 7.500 0.067 RESID 104 (Y): N 112.159 112.159 114.428 -2.269 RESID 104 (Y): HA 4.224 4.224 4.492 -0.268 RESID 104 (Y): C 173.821 173.821 174.837 -1.016 RESID 104 (Y): CA 58.498 58.498 58.134 0.364 RESID 104 (Y): CB 38.393 38.393 38.602 -0.209 RESID 104 (Y): H 7.203 7.203 7.306 -0.103 RESID 105 (L): N 119.433 119.433 113.774 5.659 RESID 105 (L): HA 3.985 3.985 4.028 -0.043 RESID 105 (L): C 176.721 176.721 176.475 0.246 RESID 105 (L): CA 55.785 55.785 55.789 -0.004 RESID 105 (L): CB 38.443 38.443 40.270 -1.827 RESID 105 (L): H 7.582 7.582 7.178 0.404 RESID 106 (I): N 119.575 119.575 117.264 2.311 RESID 106 (I): HA 4.002 4.002 4.236 -0.234 RESID 106 (I): C 175.459 175.459 175.435 0.024 RESID 106 (I): CA 62.043 62.043 59.662 2.381 RESID 106 (I): CB 36.335 36.335 35.844 0.491 RESID 106 (I): H 8.774 8.774 7.480 1.294 RESID 107 (N): N 126.514 126.514 122.371 4.143 RESID 107 (N): HA 4.863 4.863 4.577 0.286 RESID 107 (N): C 174.584 174.584 175.562 -0.978 RESID 107 (N): CA 53.112 53.112 53.979 -0.867 RESID 107 (N): CB 38.977 38.977 39.038 -0.061 RESID 107 (N): H 8.364 8.364 7.836 0.528 RESID 108 (G): N 108.469 108.469 109.615 -1.146 RESID 108 (G): C 171.245 171.245 173.277 -2.032 RESID 108 (G): CA 45.269 45.269 44.559 0.710 RESID 108 (G): H 7.678 7.678 7.896 -0.218 RESID 109 (I): N 112.817 112.817 119.841 -7.024 RESID 109 (I): HA 4.406 4.406 4.579 -0.173 RESID 109 (I): C 173.498 173.498 173.896 -0.398 RESID 109 (I): CA 58.384 58.384 57.048 1.336 RESID 109 (I): CB 40.322 40.322 38.708 1.614 RESID 109 (I): H 7.868 7.868 7.314 0.554 RESID 110 (P): HA 4.742 4.742 4.332 0.410 RESID 110 (P): C 175.715 175.715 175.193 0.522 RESID 110 (P): CA 62.277 62.277 62.422 -0.145 RESID 110 (P): CB 36.368 36.368 32.244 4.124 RESID 111 (R): N 122.358 122.358 121.369 0.989 RESID 111 (R): HA 4.469 4.469 4.014 0.455 RESID 111 (R): C 171.541 171.541 174.405 -2.864 RESID 111 (R): CA 54.356 54.356 54.077 0.279 RESID 111 (R): CB 33.430 33.430 33.003 0.427 RESID 111 (R): H 7.732 7.732 8.206 -0.474 RESID 112 (F): N 125.103 125.103 123.200 1.903 RESID 112 (F): HA 5.773 5.773 5.102 0.671 RESID 112 (F): C 175.097 175.097 174.791 0.306 RESID 112 (F): CA 55.791 55.791 56.740 -0.949 RESID 112 (F): CB 40.928 40.928 39.678 1.250 RESID 112 (F): H 8.929 8.929 8.345 0.584 RESID 113 (I): N 123.778 123.778 121.066 2.712 RESID 113 (I): HA 4.543 4.543 4.930 -0.387 RESID 113 (I): C 173.197 173.197 174.656 -1.459 RESID 113 (I): CA 60.286 60.286 58.979 1.307 RESID 113 (I): CB 44.246 44.246 42.426 1.820 RESID 113 (I): H 8.873 8.873 8.821 0.052 RESID 114 (L): N 127.146 127.146 118.869 8.277 RESID 114 (L): HA 6.014 6.014 4.905 1.109 RESID 114 (L): C 175.080 175.080 173.954 1.126 RESID 114 (L): CA 53.401 53.401 54.734 -1.333 RESID 114 (L): CB 47.370 47.370 45.345 2.025 RESID 114 (L): H 8.974 8.974 8.092 0.882 RESID 115 (L): N 128.323 128.323 115.536 12.787 RESID 115 (L): HA 5.432 5.432 5.486 -0.054 RESID 115 (L): C 176.660 176.660 175.666 0.994 RESID 115 (L): CA 53.077 53.077 53.043 0.034 RESID 115 (L): CB 44.584 44.584 45.306 -0.722 RESID 115 (L): H 9.874 9.874 9.109 0.765 RESID 116 (D): N 119.834 119.834 122.007 -2.173 RESID 116 (D): HA 4.935 4.935 4.954 -0.019 RESID 116 (D): C 176.898 176.898 177.333 -0.435 RESID 116 (D): CA 52.305 52.305 53.723 -1.418 RESID 116 (D): CB 41.028 41.028 42.960 -1.932 RESID 116 (D): H 9.357 9.357 9.034 0.323 RESID 117 (R): N 113.356 113.356 121.096 -7.740 RESID 117 (R): HA 3.717 3.717 4.057 -0.340 RESID 117 (R): C 177.105 177.105 178.072 -0.967 RESID 117 (R): CA 58.185 58.185 59.665 -1.480 RESID 117 (R): CB 30.437 30.437 29.902 0.535 RESID 117 (R): H 7.697 7.697 8.443 -0.746 RESID 118 (D): N 117.226 117.226 116.173 1.053 RESID 118 (D): HA 4.895 4.895 4.557 0.338 RESID 118 (D): C 176.657 176.657 176.402 0.255 RESID 118 (D): CA 53.517 53.517 54.476 -0.959 RESID 118 (D): CB 42.556 42.556 40.811 1.745 RESID 118 (D): H 8.456 8.456 8.118 0.338 RESID 119 (G): N 109.074 109.074 107.198 1.876 RESID 119 (G): C 173.355 173.355 173.002 0.353 RESID 119 (G): CA 46.256 46.256 45.229 1.027 RESID 119 (G): H 8.183 8.183 8.608 -0.425 RESID 120 (K): N 120.744 120.744 119.899 0.845 RESID 120 (K): HA 4.533 4.533 4.673 -0.140 RESID 120 (K): C 177.229 177.229 175.500 1.729 RESID 120 (K): CA 55.287 55.287 54.882 0.405 RESID 120 (K): CB 32.581 32.581 34.540 -1.959 RESID 120 (K): H 8.449 8.449 7.414 1.035 RESID 121 (I): N 121.221 121.221 125.221 -4.000 RESID 121 (I): HA 3.886 3.886 4.039 -0.153 RESID 121 (I): C 177.819 177.819 176.418 1.401 RESID 121 (I): CA 63.915 63.915 63.028 0.887 RESID 121 (I): CB 39.390 39.390 37.913 1.477 RESID 121 (I): H 8.715 8.715 8.714 0.001 RESID 122 (I): N 127.165 127.165 127.532 -0.367 RESID 122 (I): HA 4.341 4.341 4.278 0.063 RESID 122 (I): C 176.978 176.978 176.245 0.733 RESID 122 (I): CA 63.719 63.719 61.703 2.016 RESID 122 (I): CB 38.652 38.652 38.758 -0.106 RESID 122 (I): H 8.974 8.974 8.839 0.135 RESID 123 (S): N 111.227 111.227 114.899 -3.672 RESID 123 (S): HA 4.738 4.738 4.666 0.072 RESID 123 (S): C 174.184 174.184 173.034 1.150 RESID 123 (S): CA 57.383 57.383 56.682 0.701 RESID 123 (S): CB 65.326 65.326 64.862 0.464 RESID 123 (S): H 7.850 7.850 7.721 0.129 RESID 124 (A): N 131.373 131.373 126.978 4.395 RESID 124 (A): HA 4.485 4.485 4.751 -0.266 RESID 124 (A): C 175.147 175.147 176.117 -0.970 RESID 124 (A): CA 53.035 53.035 51.178 1.857 RESID 124 (A): CB 18.662 18.662 19.317 -0.655 RESID 124 (A): H 9.384 9.384 8.943 0.441 RESID 125 (N): N 119.476 119.476 114.408 5.068 RESID 125 (N): HA 5.056 5.056 4.833 0.223 RESID 125 (N): C 173.593 173.593 174.255 -0.662 RESID 125 (N): CA 52.352 52.352 52.735 -0.383 RESID 125 (N): CB 38.304 38.304 39.385 -1.081 RESID 125 (N): H 8.191 8.191 8.033 0.158 RESID 126 (M): N 122.705 122.705 121.827 0.878 RESID 126 (M): HA 4.585 4.585 4.460 0.125 RESID 126 (M): C 175.215 175.215 175.406 -0.191 RESID 126 (M): CA 53.849 53.849 55.960 -2.111 RESID 126 (M): CB 31.312 31.312 34.080 -2.768 RESID 126 (M): H 8.376 8.376 7.862 0.514 RESID 127 (T): N 111.016 111.016 113.688 -2.672 RESID 127 (T): HA 4.291 4.291 3.849 0.442 RESID 127 (T): C 174.574 174.574 172.716 1.858 RESID 127 (T): CA 62.085 62.085 61.762 0.323 RESID 127 (T): CB 69.733 69.733 70.820 -1.087 RESID 127 (T): H 7.714 7.714 8.011 -0.297 RESID 128 (R): N 118.722 118.722 125.782 -7.060 RESID 128 (R): HA 3.308 3.308 4.433 -1.125 RESID 128 (R): C 176.978 176.978 174.549 2.429 RESID 128 (R): CA 54.727 54.727 58.868 -4.141 RESID 128 (R): CB 29.598 29.598 29.511 0.087 RESID 128 (R): H 8.658 8.658 7.458 1.200 RESID 129 (P): HA 3.933 3.933 4.340 -0.407 RESID 129 (P): C 175.794 175.794 175.768 0.026 RESID 129 (P): CA 66.549 66.549 63.937 2.612 RESID 129 (P): CB 31.677 31.677 29.848 1.829 RESID 130 (S): N 108.696 108.696 110.373 -1.677 RESID 130 (S): HA 3.988 3.988 4.102 -0.114 RESID 130 (S): C 174.445 174.445 173.979 0.466 RESID 130 (S): CA 58.911 58.911 59.036 -0.125 RESID 130 (S): CB 62.680 62.680 61.361 1.319 RESID 130 (S): H 8.375 8.375 7.906 0.469 RESID 131 (D): N 126.377 126.377 122.129 4.248 RESID 131 (D): HA 4.872 4.872 4.782 0.090 RESID 131 (D): C 176.879 176.879 176.039 0.840 RESID 131 (D): CA 51.195 51.195 52.340 -1.145 RESID 131 (D): CB 42.816 42.816 42.059 0.756 RESID 131 (D): H 7.514 7.514 8.332 -0.818 RESID 132 (P): HA 4.392 4.392 4.207 0.185 RESID 132 (P): C 178.097 178.097 178.424 -0.327 RESID 132 (P): CA 65.079 65.079 64.938 0.141 RESID 132 (P): CB 32.409 32.409 31.997 0.412 RESID 133 (K): N 116.306 116.306 118.372 -2.066 RESID 133 (K): HA 3.958 3.958 3.920 0.038 RESID 133 (K): C 179.532 179.532 179.152 0.380 RESID 133 (K): CA 58.521 58.521 59.720 -1.199 RESID 133 (K): CB 32.191 32.191 31.874 0.317 RESID 133 (K): H 8.842 8.842 7.847 0.995 RESID 134 (T): N 120.833 120.833 114.696 6.137 RESID 134 (T): HA 3.147 3.147 3.826 -0.679 RESID 134 (T): C 173.356 173.356 175.230 -1.874 RESID 134 (T): CA 66.383 66.383 65.212 1.171 RESID 134 (T): CB 66.847 66.847 68.277 -1.430 RESID 134 (T): H 8.292 8.292 8.142 0.150 RESID 135 (A): N 121.720 121.720 123.979 -2.259 RESID 135 (A): HA 3.583 3.583 3.690 -0.107 RESID 135 (A): C 178.902 178.902 179.405 -0.503 RESID 135 (A): CA 54.999 54.999 55.173 -0.174 RESID 135 (A): CB 17.775 17.775 18.013 -0.238 RESID 135 (A): H 7.030 7.030 7.726 -0.696 RESID 136 (E): N 114.623 114.623 117.591 -2.968 RESID 136 (E): HA 3.922 3.922 4.050 -0.128 RESID 136 (E): C 179.199 179.199 179.211 -0.012 RESID 136 (E): CA 59.837 59.837 59.177 0.660 RESID 136 (E): CB 29.786 29.786 29.174 0.612 RESID 136 (E): H 7.216 7.216 8.306 -1.090 RESID 137 (K): N 120.789 120.789 119.570 1.219 RESID 137 (K): HA 4.204 4.204 3.940 0.264 RESID 137 (K): C 178.834 178.834 179.089 -0.255 RESID 137 (K): CA 57.343 57.343 58.699 -1.356 RESID 137 (K): CB 30.463 30.463 31.718 -1.255 RESID 137 (K): H 7.681 7.681 7.348 0.333 RESID 138 (F): N 118.373 118.373 117.783 0.590 RESID 138 (F): HA 4.033 4.033 3.907 0.126 RESID 138 (F): C 178.027 178.027 177.680 0.347 RESID 138 (F): CA 57.507 57.507 60.361 -2.853 RESID 138 (F): CB 35.889 35.889 37.247 -1.358 RESID 138 (F): H 8.059 8.059 7.579 0.480 RESID 139 (N): N 117.611 117.611 116.329 1.282 RESID 139 (N): HA 4.404 4.404 4.568 -0.164 RESID 139 (N): C 178.190 178.190 177.401 0.789 RESID 139 (N): CA 56.224 56.224 55.994 0.230 RESID 139 (N): CB 36.734 36.734 38.176 -1.442 RESID 139 (N): H 8.683 8.683 8.069 0.614 RESID 140 (E): N 121.432 121.432 121.695 -0.263 RESID 140 (E): HA 4.005 4.005 4.085 -0.080 RESID 140 (E): C 179.751 179.751 179.359 0.392 RESID 140 (E): CA 59.310 59.310 59.509 -0.199 RESID 140 (E): CB 30.055 30.055 29.817 0.239 RESID 140 (E): H 7.868 7.868 8.385 -0.517 RESID 141 (L): N 119.968 119.968 117.488 2.480 RESID 141 (L): HA 4.016 4.016 4.193 -0.177 RESID 141 (L): C 179.293 179.293 178.650 0.643 RESID 141 (L): CA 57.436 57.436 57.273 0.163 RESID 141 (L): CB 41.183 41.183 40.971 0.212 RESID 141 (L): H 8.303 8.303 7.810 0.493 RESID 142 (L): N 115.040 115.040 118.486 -3.446 RESID 142 (L): HA 4.384 4.384 4.330 0.054 RESID 142 (L): C 178.002 178.002 177.487 0.515 RESID 142 (L): CA 55.279 55.279 55.441 -0.162 RESID 142 (L): CB 42.646 42.646 42.788 -0.141 RESID 142 (L): H 8.230 8.230 7.833 0.397 RESID 143 (G): N 108.977 108.977 107.367 1.610 RESID 143 (G): C 175.216 175.216 174.779 0.437 RESID 143 (G): CA 46.741 46.741 45.808 0.933 RESID 143 (G): H 7.762 7.762 7.712 0.050 RESID 144 (L): N 119.660 119.660 120.119 -0.459 RESID 144 (L): HA 4.488 4.488 4.675 -0.187 RESID 144 (L): C 177.375 177.375 176.896 0.479 RESID 144 (L): CA 54.525 54.525 53.338 1.187 RESID 144 (L): CB 42.773 42.773 42.202 0.571 RESID 144 (L): H 8.241 8.241 8.303 -0.062 RESID 145 (E): N 119.959 119.959 119.982 -0.023 RESID 145 (E): HA 4.241 4.241 4.096 0.145 RESID 145 (E): C 177.075 177.075 177.989 -0.914 RESID 145 (E): CA 56.799 56.799 58.265 -1.466 RESID 145 (E): CB 30.168 30.168 29.758 0.410 RESID 145 (E): H 8.410 8.410 8.122 0.288 RESID 146 (G): N 109.412 109.412 106.433 2.979 RESID 146 (G): C 174.276 174.276 175.557 -1.281 RESID 146 (G): CA 45.445 45.445 46.094 -0.649 RESID 146 (G): H 8.422 8.422 8.364 0.058 RESID 151 (H): HA 4.656 4.656 4.596 0.060 RESID 151 (H): C 173.990 173.990 173.686 0.304 RESID 151 (H): CA 56.044 56.044 56.092 -0.048 RESID 151 (H): CB 30.076 30.076 30.703 -0.627 N HA C CA CB H RESID 3 (L): ----- -0.399 0.139 1.584 1.929 ----- RESID 4 (R): 1.261 0.553 0.538 -2.367 2.899 0.504 RESID 5 (S): 1.042 -0.326 0.636 0.788 -0.427 0.112 RESID 6 (G): -0.766 ----- 1.402 -0.201 ----- 0.029 RESID 7 (N): -1.428 -0.068 0.200 0.131 -2.311 0.676 RESID 8 (P): ----- 0.115 0.278 -0.506 0.389 ----- RESID 9 (S): 5.708 0.184 -0.075 -0.754 1.213 0.504 RESID 10 (A): 2.471 -0.845 0.018 1.963 0.740 -0.316 RESID 11 (A): -7.273 -0.018 0.819 0.671 2.028 -0.499 RESID 12 (S): 1.572 0.424 0.115 -0.617 0.756 -0.432 RESID 13 (F): 1.205 0.369 -0.468 -0.415 1.697 -0.278 RESID 14 (S): -1.236 0.196 -0.031 0.422 0.194 -0.207 RESID 15 (Y): -2.442 0.204 -1.084 -0.008 1.338 -0.664 RESID 16 (P): ----- 0.269 -0.074 -0.381 0.660 ----- RESID 17 (D): -5.232 0.960 2.376 -2.593 -0.654 -0.232 RESID 18 (I): -6.167 0.384 -0.740 -1.695 0.722 -0.172 RESID 19 (N): 1.920 0.320 0.158 -0.773 0.276 -0.607 RESID 20 (G): 0.903 ----- 1.098 0.719 ----- 0.102 RESID 21 (K): 3.804 -0.175 0.625 1.180 -1.245 1.010 RESID 22 (T): -4.230 -0.056 0.736 0.429 0.249 -0.221 RESID 23 (V): 1.237 -0.230 -0.298 2.051 0.102 -0.111 RESID 24 (S): -0.980 0.078 1.099 -1.030 -0.595 0.022 RESID 25 (L): 2.627 0.025 1.583 0.753 -0.696 -0.419 RESID 26 (A): 2.354 0.080 2.007 0.790 -0.023 -0.068 RESID 27 (D): -0.928 0.007 -0.386 0.467 -0.243 -0.023 RESID 28 (L): 1.970 0.806 -0.808 -0.637 -1.365 0.254 RESID 29 (K): -1.769 0.262 0.233 0.160 0.577 -0.742 RESID 30 (G): -0.408 ----- 0.195 -0.602 ----- 0.642 RESID 31 (K): 0.505 -0.382 -1.424 0.116 1.789 0.156 RESID 32 (Y): -4.083 -0.386 -0.821 0.192 0.026 -0.680 RESID 33 (I): -2.353 0.229 -0.175 0.427 0.070 -0.929 RESID 34 (Y): 3.492 0.594 1.143 -0.307 -1.634 -0.435 RESID 35 (I): -0.380 0.073 -0.142 1.485 2.724 0.871 RESID 36 (D): -4.436 -0.469 -1.134 -1.142 -2.584 0.161 RESID 37 (V): 6.411 0.296 -0.311 1.123 -0.418 0.669 RESID 38 (W): -3.246 0.129 -1.608 1.877 3.020 0.228 RESID 39 (A): -9.290 -0.201 3.847 1.124 1.350 -1.078 RESID 40 (T): 0.660 -0.719 -0.405 2.461 0.320 0.989 RESID 41 (W): -8.041 -0.152 0.258 -2.613 1.922 -1.314 RESID 42 (C): 7.381 0.157 -0.656 0.890 -0.905 -0.225 RESID 43 (G): 9.897 ----- ----- 2.688 ----- 2.058 RESID 44 (P): ----- 0.194 1.797 0.651 1.183 ----- RESID 45 (C): -3.469 -0.345 1.592 2.963 1.543 0.064 RESID 46 (R): 1.771 -0.251 2.496 3.107 0.859 0.167 RESID 47 (G): -1.847 ----- 0.264 0.810 ----- 0.289 RESID 48 (E): -4.086 0.244 -1.089 -1.377 1.844 -0.711 RESID 49 (L): -2.885 0.060 0.307 -1.224 -0.704 -0.278 RESID 50 (P): ----- 0.080 1.653 0.410 -0.182 ----- RESID 51 (A): 1.738 -0.040 0.448 -0.050 0.080 -0.234 RESID 52 (L): 0.517 0.091 -0.214 0.248 0.338 0.070 RESID 53 (K): -0.014 0.117 -0.115 -0.447 -0.066 0.586 RESID 54 (E): -1.082 0.050 0.366 0.208 0.427 -0.453 RESID 55 (L): 0.643 0.210 -0.251 0.485 1.274 0.505 RESID 56 (E): -1.130 -0.427 0.687 -0.484 -1.954 0.334 RESID 57 (E): -0.243 0.135 0.179 0.168 0.675 -0.756 RESID 58 (K): 0.789 0.134 -0.178 0.161 0.331 0.696 RESID 59 (Y): -2.024 -0.259 0.418 2.741 -0.359 0.046 RESID 60 (A): 3.301 0.116 1.204 1.112 -0.081 -0.576 RESID 61 (G): 1.583 ----- 0.544 0.283 ----- 0.385 RESID 62 (K): -1.343 0.295 3.047 0.252 -0.227 0.380 RESID 63 (D): 1.516 -0.163 -0.677 0.988 -1.383 0.123 RESID 64 (I): 2.705 -0.008 1.005 -0.564 0.793 1.163 RESID 65 (H): -2.989 0.120 0.403 0.348 3.611 0.094 RESID 66 (F): -2.864 0.386 0.845 -0.892 1.290 0.277 RESID 67 (V): 0.785 -0.412 -1.013 0.350 0.248 -0.415 RESID 68 (S): 2.012 0.105 -0.414 0.849 0.408 0.611 RESID 69 (L): 1.260 -0.987 -2.190 -0.655 -0.299 0.318 RESID 70 (S): -1.032 -0.141 1.372 -0.763 -0.389 -0.983 RESID 71 (C): -3.002 0.589 -0.280 -2.790 0.788 -0.334 RESID 72 (D): -0.098 -0.387 0.119 1.450 0.250 1.286 RESID 73 (K): ----- -0.267 0.080 0.466 -0.395 ----- RESID 74 (N): -2.014 0.203 -0.536 -1.437 1.436 0.194 RESID 75 (K): 2.712 -0.263 0.036 -0.237 1.030 0.214 RESID 76 (K): -1.878 0.293 0.483 -1.268 -0.478 -0.492 RESID 77 (A): 0.001 -0.002 1.617 0.183 -0.043 -0.910 RESID 78 (W): -0.549 -0.071 -1.556 2.590 -2.551 -1.041 RESID 79 (E): 0.829 -0.450 0.557 -0.259 1.775 0.209 RESID 80 (N): -2.086 -0.004 -0.816 0.220 0.361 0.362 RESID 81 (M): -1.412 0.008 -0.082 1.001 -0.246 0.041 RESID 82 (V): -1.433 -0.260 1.432 0.618 0.654 0.717 RESID 83 (T): -5.033 0.001 1.327 -1.275 0.586 0.062 RESID 84 (K): 2.995 -0.049 1.173 1.397 -0.125 0.817 RESID 85 (D): -0.621 0.019 -0.296 -0.104 -1.247 0.050 RESID 86 (Q): 2.731 0.074 0.807 -0.293 0.062 -0.091 RESID 87 (L): -3.049 -0.087 1.963 0.044 -0.198 0.184 RESID 88 (K): -1.153 -0.180 1.177 0.820 -2.293 0.358 RESID 89 (G): 1.647 ----- 0.523 0.910 ----- 0.460 RESID 90 (I): 0.466 0.040 0.904 0.906 0.047 0.835 RESID 91 (Q): 2.722 -0.040 0.333 1.139 -1.533 -1.112 RESID 92 (L): -3.492 0.582 0.813 -0.908 -0.183 -0.062 RESID 93 (H): -0.922 -0.952 0.453 0.928 -0.753 -0.515 RESID 94 (M): -2.373 0.149 1.081 -1.788 0.337 -0.438 RESID 95 (G): -1.319 ----- 0.305 1.330 ----- -1.954 RESID 96 (T): -3.554 -0.263 1.082 -0.805 -1.521 0.355 RESID 97 (D): -1.856 -0.215 1.612 1.746 4.236 -0.830 RESID 98 (R): 7.621 0.216 -0.774 -2.715 0.255 1.381 RESID 99 (T): -0.412 0.013 0.510 1.145 0.343 0.113 RESID 100 (F): 2.185 -0.229 0.364 0.937 1.404 0.400 RESID 101 (M): -1.465 -0.177 1.164 -0.121 0.151 -0.130 RESID 102 (D): -3.378 0.026 1.099 -0.663 -0.441 0.044 RESID 103 (A): 1.011 -0.079 0.527 0.665 0.187 0.067 RESID 104 (Y): -2.269 -0.268 -1.016 0.364 -0.209 -0.103 RESID 105 (L): 5.659 -0.043 0.246 -0.004 -1.827 0.404 RESID 106 (I): 2.311 -0.234 0.024 2.381 0.491 1.294 RESID 107 (N): 4.143 0.286 -0.978 -0.867 -0.061 0.528 RESID 108 (G): -1.146 ----- -2.032 0.710 ----- -0.218 RESID 109 (I): -7.024 -0.173 -0.398 1.336 1.614 0.554 RESID 110 (P): ----- 0.410 0.522 -0.145 4.124 ----- RESID 111 (R): 0.989 0.455 -2.864 0.279 0.427 -0.474 RESID 112 (F): 1.903 0.671 0.306 -0.949 1.250 0.584 RESID 113 (I): 2.712 -0.387 -1.459 1.307 1.820 0.052 RESID 114 (L): 8.277 1.109 1.126 -1.333 2.025 0.882 RESID 115 (L): 12.787 -0.054 0.994 0.034 -0.722 0.765 RESID 116 (D): -2.173 -0.019 -0.435 -1.418 -1.932 0.323 RESID 117 (R): -7.740 -0.340 -0.967 -1.480 0.535 -0.746 RESID 118 (D): 1.053 0.338 0.255 -0.959 1.745 0.338 RESID 119 (G): 1.876 ----- 0.353 1.027 ----- -0.425 RESID 120 (K): 0.845 -0.140 1.729 0.405 -1.959 1.035 RESID 121 (I): -4.000 -0.153 1.401 0.887 1.477 0.001 RESID 122 (I): -0.367 0.063 0.733 2.016 -0.106 0.135 RESID 123 (S): -3.672 0.072 1.150 0.701 0.464 0.129 RESID 124 (A): 4.395 -0.266 -0.970 1.857 -0.655 0.441 RESID 125 (N): 5.068 0.223 -0.662 -0.383 -1.081 0.158 RESID 126 (M): 0.878 0.125 -0.191 -2.111 -2.768 0.514 RESID 127 (T): -2.672 0.442 1.858 0.323 -1.087 -0.297 RESID 128 (R): -7.060 -1.125 2.429 -4.141 0.087 1.200 RESID 129 (P): ----- -0.407 0.026 2.612 1.829 ----- RESID 130 (S): -1.677 -0.114 0.466 -0.125 1.319 0.469 RESID 131 (D): 4.248 0.090 0.840 -1.145 0.756 -0.818 RESID 132 (P): ----- 0.185 -0.327 0.141 0.412 ----- RESID 133 (K): -2.066 0.038 0.380 -1.199 0.317 0.995 RESID 134 (T): 6.137 -0.679 -1.874 1.171 -1.430 0.150 RESID 135 (A): -2.259 -0.107 -0.503 -0.174 -0.238 -0.696 RESID 136 (E): -2.968 -0.128 -0.012 0.660 0.612 -1.090 RESID 137 (K): 1.219 0.264 -0.255 -1.356 -1.255 0.333 RESID 138 (F): 0.590 0.126 0.347 -2.853 -1.358 0.480 RESID 139 (N): 1.282 -0.164 0.789 0.230 -1.442 0.614 RESID 140 (E): -0.263 -0.080 0.392 -0.199 0.239 -0.517 RESID 141 (L): 2.480 -0.177 0.643 0.163 0.212 0.493 RESID 142 (L): -3.446 0.054 0.515 -0.162 -0.141 0.397 RESID 143 (G): 1.610 ----- 0.437 0.933 ----- 0.050 RESID 144 (L): -0.459 -0.187 0.479 1.187 0.571 -0.062 RESID 145 (E): -0.023 0.145 -0.914 -1.466 0.410 0.288 RESID 146 (G): 2.979 ----- -1.281 -0.649 ----- 0.058 RESID 151 (H): ----- 0.060 0.304 -0.048 -0.627 ----- DATA CS_STAT_INFO N RMS: 3.469 ppm Count: 135 Average Difference: 0.064 +/- 3.481 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 158 Average Difference: -0.044 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 144 Average Difference: -0.279 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 146 Average Difference: -0.100 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 134 Average Difference: -0.218 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 135 Average Difference: -0.070 +/- 0.611 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 5.040 -0.919 RESID 2 (S): CA 57.293 57.293 57.426 -0.133 RESID 2 (S): CB 63.545 63.545 65.036 -1.491 RESID 3 (L): HA 4.432 4.432 4.885 -0.453 RESID 3 (L): C 177.383 177.383 176.078 1.305 RESID 3 (L): CA 55.575 55.575 54.911 0.664 RESID 3 (L): CB 42.584 42.584 44.843 -2.259 RESID 4 (R): N 122.080 122.080 120.421 1.659 RESID 4 (R): HA 4.384 4.384 4.594 -0.210 RESID 4 (R): C 176.410 176.410 176.164 0.246 RESID 4 (R): CA 56.269 56.269 55.843 0.427 RESID 4 (R): CB 30.842 30.842 31.061 -0.220 RESID 4 (R): H 8.410 8.410 8.654 -0.244 RESID 5 (S): N 117.023 117.023 111.333 5.690 RESID 5 (S): HA 4.423 4.423 4.484 -0.061 RESID 5 (S): C 175.039 175.039 174.521 0.518 RESID 5 (S): CA 58.605 58.605 58.060 0.545 RESID 5 (S): CB 64.044 64.044 64.277 -0.233 RESID 5 (S): H 8.292 8.292 7.456 0.836 RESID 6 (G): N 110.718 110.718 113.605 -2.887 RESID 6 (G): C 173.654 173.654 173.336 0.318 RESID 6 (G): CA 45.273 45.273 45.726 -0.453 RESID 6 (G): H 8.446 8.446 8.712 -0.266 RESID 7 (N): N 119.287 119.287 119.835 -0.548 RESID 7 (N): HA 5.024 5.024 5.009 0.015 RESID 7 (N): C 173.672 173.672 171.951 1.721 RESID 7 (N): CA 51.357 51.357 51.157 0.200 RESID 7 (N): CB 38.927 38.927 39.603 -0.676 RESID 7 (N): H 8.273 8.273 8.046 0.227 RESID 8 (P): HA 4.447 4.447 4.779 -0.332 RESID 8 (P): C 176.899 176.899 176.534 0.365 RESID 8 (P): CA 63.429 63.429 62.823 0.606 RESID 8 (P): CB 32.216 32.216 31.439 0.777 RESID 9 (S): N 115.642 115.642 121.580 -5.938 RESID 9 (S): HA 4.415 4.415 4.769 -0.354 RESID 9 (S): C 174.714 174.714 174.993 -0.279 RESID 9 (S): CA 58.488 58.488 57.086 1.402 RESID 9 (S): CB 64.048 64.048 63.122 0.926 RESID 9 (S): H 8.336 8.336 8.263 0.073 RESID 10 (A): N 126.808 126.808 130.513 -3.705 RESID 10 (A): HA 4.262 4.262 4.389 -0.127 RESID 10 (A): C 177.233 177.233 177.260 -0.027 RESID 10 (A): CA 53.230 53.230 54.210 -0.980 RESID 10 (A): CB 19.187 19.187 18.007 1.180 RESID 10 (A): H 8.137 8.137 9.229 -1.092 RESID 11 (A): N 120.449 120.449 123.568 -3.119 RESID 11 (A): HA 4.261 4.261 4.001 0.260 RESID 11 (A): C 177.469 177.469 176.992 0.477 RESID 11 (A): CA 52.475 52.475 52.624 -0.149 RESID 11 (A): CB 19.485 19.485 17.787 1.698 RESID 11 (A): H 7.851 7.851 8.210 -0.359 RESID 12 (S): N 114.186 114.186 111.883 2.303 RESID 12 (S): HA 4.312 4.312 4.015 0.297 RESID 12 (S): C 173.593 173.593 173.786 -0.193 RESID 12 (S): CA 58.099 58.099 59.051 -0.952 RESID 12 (S): CB 63.320 63.320 62.801 0.519 RESID 12 (S): H 7.990 7.990 8.568 -0.578 RESID 13 (F): N 118.092 118.092 119.936 -1.844 RESID 13 (F): HA 4.780 4.780 4.751 0.029 RESID 13 (F): C 174.220 174.220 174.028 0.192 RESID 13 (F): CA 56.717 56.717 55.947 0.770 RESID 13 (F): CB 41.151 41.151 41.152 -0.001 RESID 13 (F): H 7.147 7.147 7.156 -0.009 RESID 14 (S): N 116.456 116.456 113.472 2.984 RESID 14 (S): HA 5.162 5.162 5.140 0.022 RESID 14 (S): C 172.626 172.626 172.783 -0.157 RESID 14 (S): CA 57.390 57.390 57.504 -0.114 RESID 14 (S): CB 64.518 64.518 65.558 -1.040 RESID 14 (S): H 7.616 7.616 8.072 -0.456 RESID 15 (Y): N 122.384 122.384 122.590 -0.206 RESID 15 (Y): HA 5.206 5.206 4.866 0.340 RESID 15 (Y): C 172.543 172.543 173.006 -0.463 RESID 15 (Y): CA 55.946 55.946 56.510 -0.564 RESID 15 (Y): CB 43.227 43.227 42.206 1.021 RESID 15 (Y): H 8.558 8.558 9.144 -0.586 RESID 16 (P): HA 5.109 5.109 4.790 0.319 RESID 16 (P): C 176.475 176.475 176.125 0.350 RESID 16 (P): CA 61.981 61.981 62.341 -0.360 RESID 16 (P): CB 32.662 32.662 31.991 0.671 RESID 17 (D): N 119.834 119.834 125.043 -5.209 RESID 17 (D): HA 5.739 5.739 5.177 0.562 RESID 17 (D): C 180.740 180.740 178.280 2.460 RESID 17 (D): CA 51.717 51.717 53.275 -1.558 RESID 17 (D): CB 42.561 42.561 43.196 -0.635 RESID 17 (D): H 8.643 8.643 8.849 -0.206 RESID 18 (I): N 118.340 118.340 122.264 -3.924 RESID 18 (I): HA 4.451 4.451 3.998 0.453 RESID 18 (I): C 175.742 175.742 176.075 -0.333 RESID 18 (I): CA 61.894 61.894 64.153 -2.259 RESID 18 (I): CB 39.240 39.240 38.310 0.930 RESID 18 (I): H 8.450 8.450 8.188 0.262 RESID 19 (N): N 119.377 119.377 116.509 2.868 RESID 19 (N): HA 5.015 5.015 4.703 0.312 RESID 19 (N): C 175.892 175.892 175.860 0.032 RESID 19 (N): CA 53.307 53.307 53.882 -0.575 RESID 19 (N): CB 39.825 39.825 38.833 0.992 RESID 19 (N): H 8.376 8.376 8.543 -0.167 RESID 20 (G): N 109.535 109.535 108.564 0.971 RESID 20 (G): C 174.285 174.285 173.544 0.741 RESID 20 (G): CA 45.793 45.793 45.709 0.084 RESID 20 (G): H 8.539 8.539 8.235 0.304 RESID 21 (K): N 124.675 124.675 121.005 3.670 RESID 21 (K): HA 4.443 4.443 4.594 -0.151 RESID 21 (K): C 176.537 176.537 175.982 0.555 RESID 21 (K): CA 55.444 55.444 54.475 0.969 RESID 21 (K): CB 32.754 32.754 33.223 -0.469 RESID 21 (K): H 8.608 8.608 7.522 1.086 RESID 22 (T): N 120.666 120.666 124.266 -3.600 RESID 22 (T): HA 4.087 4.087 4.328 -0.241 RESID 22 (T): C 174.431 174.431 174.174 0.257 RESID 22 (T): CA 64.292 64.292 64.014 0.278 RESID 22 (T): CB 69.069 69.069 68.204 0.865 RESID 22 (T): H 8.595 8.595 8.813 -0.218 RESID 23 (V): N 131.207 131.207 130.538 0.669 RESID 23 (V): HA 4.192 4.192 4.237 -0.045 RESID 23 (V): C 174.244 174.244 174.682 -0.438 RESID 23 (V): CA 62.456 62.456 61.556 0.900 RESID 23 (V): CB 33.791 33.791 33.373 0.418 RESID 23 (V): H 8.937 8.937 9.031 -0.094 RESID 24 (S): N 120.787 120.787 121.796 -1.009 RESID 24 (S): HA 5.407 5.407 5.298 0.109 RESID 24 (S): C 176.169 176.169 173.699 2.470 RESID 24 (S): CA 55.135 55.135 55.755 -0.620 RESID 24 (S): CB 65.646 65.646 66.586 -0.940 RESID 24 (S): H 8.554 8.554 9.528 -0.974 RESID 25 (L): N 124.332 124.332 121.035 3.297 RESID 25 (L): HA 3.687 3.687 4.270 -0.583 RESID 25 (L): C 179.364 179.364 175.426 3.938 RESID 25 (L): CA 58.217 58.217 53.348 4.869 RESID 25 (L): CB 40.538 40.538 39.702 0.836 RESID 25 (L): H 7.811 7.811 8.579 -0.768 RESID 26 (A): N 119.799 119.799 122.249 -2.450 RESID 26 (A): HA 3.993 3.993 4.445 -0.452 RESID 26 (A): C 179.719 179.719 177.424 2.295 RESID 26 (A): CA 54.663 54.663 53.272 1.391 RESID 26 (A): CB 18.323 18.323 20.339 -2.016 RESID 26 (A): H 8.099 8.099 7.181 0.918 RESID 27 (D): N 116.553 116.553 118.161 -1.608 RESID 27 (D): HA 4.473 4.473 4.444 0.029 RESID 27 (D): C 176.915 176.915 177.717 -0.802 RESID 27 (D): CA 56.251 56.251 55.986 0.265 RESID 27 (D): CB 40.788 40.788 41.217 -0.429 RESID 27 (D): H 7.572 7.572 7.740 -0.168 RESID 28 (L): N 118.950 118.950 119.911 -0.961 RESID 28 (L): HA 4.233 4.233 3.902 0.331 RESID 28 (L): C 175.542 175.542 176.576 -1.034 RESID 28 (L): CA 53.706 53.706 55.141 -1.435 RESID 28 (L): CB 41.049 41.049 41.866 -0.817 RESID 28 (L): H 7.363 7.363 7.348 0.015 RESID 29 (K): N 118.429 118.429 119.168 -0.739 RESID 29 (K): HA 4.352 4.352 4.134 0.218 RESID 29 (K): C 178.063 178.063 177.186 0.877 RESID 29 (K): CA 57.777 57.777 57.428 0.348 RESID 29 (K): CB 33.440 33.440 32.282 1.158 RESID 29 (K): H 6.780 6.780 7.455 -0.675 RESID 30 (G): N 112.426 112.426 114.289 -1.863 RESID 30 (G): C 173.801 173.801 172.766 1.035 RESID 30 (G): CA 44.611 44.611 44.943 -0.332 RESID 30 (G): H 9.398 9.398 9.132 0.266 RESID 31 (K): N 119.295 119.295 119.806 -0.511 RESID 31 (K): HA 4.152 4.152 4.740 -0.588 RESID 31 (K): C 173.862 173.862 176.056 -2.194 RESID 31 (K): CA 55.188 55.188 54.661 0.527 RESID 31 (K): CB 36.968 36.968 35.651 1.317 RESID 31 (K): H 7.496 7.496 7.276 0.220 RESID 32 (Y): N 116.984 116.984 123.552 -6.568 RESID 32 (Y): HA 4.157 4.157 4.445 -0.288 RESID 32 (Y): C 175.226 175.226 175.477 -0.251 RESID 32 (Y): CA 60.590 60.590 60.538 0.052 RESID 32 (Y): CB 39.121 39.121 38.908 0.213 RESID 32 (Y): H 7.521 7.521 8.245 -0.724 RESID 33 (I): N 118.052 118.052 120.238 -2.186 RESID 33 (I): HA 4.907 4.907 4.405 0.502 RESID 33 (I): C 174.308 174.308 174.332 -0.024 RESID 33 (I): CA 60.702 60.702 58.971 1.731 RESID 33 (I): CB 41.616 41.616 40.121 1.495 RESID 33 (I): H 8.467 8.467 8.733 -0.266 RESID 34 (Y): N 130.242 130.242 128.828 1.414 RESID 34 (Y): HA 5.526 5.526 5.120 0.406 RESID 34 (Y): C 174.245 174.245 173.360 0.885 RESID 34 (Y): CA 56.158 56.158 55.600 0.558 RESID 34 (Y): CB 40.133 40.133 40.929 -0.796 RESID 34 (Y): H 8.905 8.905 9.340 -0.435 RESID 35 (I): N 128.697 128.697 129.145 -0.448 RESID 35 (I): HA 5.342 5.342 5.022 0.320 RESID 35 (I): C 174.520 174.520 173.838 0.682 RESID 35 (I): CA 59.749 59.749 59.920 -0.171 RESID 35 (I): CB 40.899 40.899 39.514 1.385 RESID 35 (I): H 9.445 9.445 8.511 0.934 RESID 36 (D): N 123.675 123.675 127.637 -3.962 RESID 36 (D): HA 4.848 4.848 5.286 -0.438 RESID 36 (D): C 174.385 174.385 175.467 -1.082 RESID 36 (D): CA 51.294 51.294 52.149 -0.855 RESID 36 (D): CB 41.778 41.778 45.164 -3.386 RESID 36 (D): H 8.875 8.875 8.448 0.427 RESID 37 (V): N 127.159 127.159 126.717 0.442 RESID 37 (V): HA 4.959 4.959 4.642 0.317 RESID 37 (V): C 175.046 175.046 175.690 -0.644 RESID 37 (V): CA 62.245 62.245 62.413 -0.168 RESID 37 (V): CB 31.807 31.807 31.675 0.132 RESID 37 (V): H 8.603 8.603 8.050 0.553 RESID 38 (W): N 124.161 124.161 126.634 -2.473 RESID 38 (W): HA 5.237 5.237 5.164 0.073 RESID 38 (W): C 171.995 171.995 173.585 -1.590 RESID 38 (W): CA 55.207 55.207 53.343 1.864 RESID 38 (W): CB 33.187 33.187 30.874 2.313 RESID 38 (W): H 8.562 8.562 8.546 0.016 RESID 39 (A): N 116.252 116.252 125.754 -9.502 RESID 39 (A): HA 3.678 3.678 4.252 -0.574 RESID 39 (A): C 178.664 178.664 175.889 2.775 RESID 39 (A): CA 51.466 51.466 50.638 0.828 RESID 39 (A): CB 22.341 22.341 21.245 1.096 RESID 39 (A): H 6.757 6.757 8.142 -1.385 RESID 40 (T): N 114.321 114.321 114.482 -0.161 RESID 40 (T): HA 3.907 3.907 4.671 -0.764 RESID 40 (T): C 175.885 175.885 175.101 0.784 RESID 40 (T): CA 65.447 65.447 62.628 2.819 RESID 40 (T): CB 70.106 70.106 70.105 0.001 RESID 40 (T): H 9.639 9.639 8.843 0.796 RESID 41 (W): N 114.483 114.483 119.780 -5.297 RESID 41 (W): HA 4.563 4.563 4.754 -0.191 RESID 41 (W): C 176.189 176.189 176.210 -0.021 RESID 41 (W): CA 54.698 54.698 55.810 -1.112 RESID 41 (W): CB 29.977 29.977 27.791 2.186 RESID 41 (W): H 6.401 6.401 7.561 -1.160 RESID 42 (C): N 123.536 123.536 118.392 5.144 RESID 42 (C): HA 4.568 4.568 4.033 0.535 RESID 42 (C): C 175.726 175.726 175.952 -0.226 RESID 42 (C): CA 58.700 58.700 59.493 -0.793 RESID 42 (C): CB 27.121 27.121 28.907 -1.786 RESID 42 (C): H 6.883 6.883 7.071 -0.188 RESID 43 (G): N 120.977 120.977 107.958 13.019 RESID 43 (G): CA 49.204 49.204 45.146 4.058 RESID 43 (G): H 9.653 9.653 8.054 1.599 RESID 44 (P): HA 4.487 4.487 4.348 0.139 RESID 44 (P): C 179.956 179.956 178.274 1.682 RESID 44 (P): CA 65.642 65.642 65.146 0.496 RESID 44 (P): CB 32.578 32.578 31.615 0.963 RESID 45 (C): N 113.925 113.925 116.540 -2.615 RESID 45 (C): HA 4.313 4.313 4.331 -0.018 RESID 45 (C): C 178.325 178.325 176.981 1.344 RESID 45 (C): CA 63.392 63.392 61.170 2.221 RESID 45 (C): CB 28.505 28.505 27.622 0.883 RESID 45 (C): H 7.676 7.676 7.708 -0.032 RESID 46 (R): N 120.336 120.336 118.728 1.608 RESID 46 (R): HA 4.069 4.069 4.185 -0.116 RESID 46 (R): C 180.446 180.446 178.610 1.836 RESID 46 (R): CA 59.785 59.785 58.849 0.936 RESID 46 (R): CB 29.868 29.868 29.955 -0.087 RESID 46 (R): H 8.109 8.109 8.116 -0.007 RESID 47 (G): N 105.408 105.408 106.202 -0.794 RESID 47 (G): C 175.258 175.258 174.863 0.395 RESID 47 (G): CA 46.594 46.594 46.259 0.335 RESID 47 (G): H 8.466 8.466 8.044 0.422 RESID 48 (E): N 116.343 116.343 119.406 -3.063 RESID 48 (E): HA 4.525 4.525 4.474 0.051 RESID 48 (E): C 176.535 176.535 178.115 -1.580 RESID 48 (E): CA 55.792 55.792 56.239 -0.447 RESID 48 (E): CB 30.982 30.982 29.837 1.145 RESID 48 (E): H 7.050 7.050 7.579 -0.529 RESID 49 (L): N 118.652 118.652 121.344 -2.692 RESID 49 (L): HA 4.152 4.152 4.183 -0.031 RESID 49 (L): C 176.832 176.832 176.430 0.402 RESID 49 (L): CA 59.345 59.345 60.566 -1.220 RESID 49 (L): CB 38.496 38.496 39.174 -0.678 RESID 49 (L): H 7.385 7.385 7.227 0.158 RESID 50 (P): HA 4.253 4.253 4.141 0.112 RESID 50 (P): C 179.744 179.744 178.130 1.614 RESID 50 (P): CA 66.559 66.559 66.214 0.345 RESID 50 (P): CB 30.762 30.762 30.869 -0.107 RESID 51 (A): N 120.418 120.418 117.951 2.467 RESID 51 (A): HA 4.145 4.145 4.255 -0.110 RESID 51 (A): C 180.329 180.329 179.677 0.652 RESID 51 (A): CA 54.434 54.434 54.475 -0.041 RESID 51 (A): CB 18.370 18.370 18.477 -0.107 RESID 51 (A): H 7.731 7.731 7.857 -0.126 RESID 52 (L): N 121.506 121.506 120.157 1.349 RESID 52 (L): HA 3.988 3.988 4.082 -0.094 RESID 52 (L): C 177.944 177.944 178.170 -0.226 RESID 52 (L): CA 58.327 58.327 57.693 0.634 RESID 52 (L): CB 42.382 42.382 42.226 0.156 RESID 52 (L): H 8.355 8.355 7.690 0.665 RESID 53 (K): N 119.732 119.732 119.347 0.385 RESID 53 (K): HA 3.903 3.903 3.827 0.076 RESID 53 (K): C 179.030 179.030 179.046 -0.016 RESID 53 (K): CA 59.846 59.846 60.225 -0.379 RESID 53 (K): CB 32.211 32.211 32.154 0.057 RESID 53 (K): H 8.148 8.148 8.344 -0.196 RESID 54 (E): N 117.779 117.779 117.789 -0.010 RESID 54 (E): HA 4.059 4.059 4.116 -0.057 RESID 54 (E): C 179.646 179.646 178.817 0.829 RESID 54 (E): CA 59.625 59.625 58.027 1.598 RESID 54 (E): CB 29.567 29.567 29.089 0.478 RESID 54 (E): H 7.585 7.585 7.814 -0.229 RESID 55 (L): N 120.581 120.581 120.905 -0.324 RESID 55 (L): HA 4.193 4.193 4.219 -0.026 RESID 55 (L): C 178.557 178.557 178.561 -0.004 RESID 55 (L): CA 58.235 58.235 57.579 0.656 RESID 55 (L): CB 43.011 43.011 41.723 1.288 RESID 55 (L): H 8.096 8.096 7.615 0.481 RESID 56 (E): N 118.023 118.023 119.479 -1.456 RESID 56 (E): HA 3.177 3.177 3.142 0.035 RESID 56 (E): C 179.650 179.650 178.419 1.231 RESID 56 (E): CA 58.871 58.871 58.611 0.260 RESID 56 (E): CB 26.985 26.985 28.765 -1.780 RESID 56 (E): H 8.181 8.181 7.606 0.575 RESID 57 (E): N 117.828 117.828 118.377 -0.549 RESID 57 (E): HA 4.104 4.104 3.925 0.179 RESID 57 (E): C 179.700 179.700 179.398 0.302 RESID 57 (E): CA 59.027 59.027 58.914 0.113 RESID 57 (E): CB 29.665 29.665 29.086 0.579 RESID 57 (E): H 7.762 7.762 7.672 0.090 RESID 58 (K): N 120.896 120.896 120.299 0.597 RESID 58 (K): HA 3.979 3.979 3.941 0.039 RESID 58 (K): C 178.715 178.715 178.475 0.240 RESID 58 (K): CA 59.078 59.078 58.973 0.105 RESID 58 (K): CB 32.980 32.980 32.436 0.544 RESID 58 (K): H 8.410 8.410 7.768 0.642 RESID 59 (Y): N 113.713 113.713 116.115 -2.402 RESID 59 (Y): HA 4.312 4.312 4.531 -0.219 RESID 59 (Y): C 175.025 175.025 174.324 0.701 RESID 59 (Y): CA 58.973 58.973 56.359 2.614 RESID 59 (Y): CB 37.434 37.434 38.545 -1.111 RESID 59 (Y): H 8.102 8.102 7.565 0.537 RESID 60 (A): N 126.637 126.637 122.818 3.819 RESID 60 (A): HA 4.418 4.418 4.342 0.076 RESID 60 (A): C 179.208 179.208 178.218 0.990 RESID 60 (A): CA 54.534 54.534 53.323 1.211 RESID 60 (A): CB 18.589 18.589 18.564 0.025 RESID 60 (A): H 7.201 7.201 7.361 -0.160 RESID 61 (G): N 111.816 111.816 111.394 0.422 RESID 61 (G): C 174.698 174.698 174.643 0.055 RESID 61 (G): CA 45.904 45.904 45.390 0.514 RESID 61 (G): H 9.184 9.184 8.757 0.427 RESID 62 (K): N 118.497 118.497 120.373 -1.876 RESID 62 (K): HA 4.879 4.879 4.421 0.458 RESID 62 (K): C 179.019 179.019 175.813 3.206 RESID 62 (K): CA 53.988 53.988 54.658 -0.670 RESID 62 (K): CB 33.840 33.840 33.253 0.587 RESID 62 (K): H 8.019 8.019 7.715 0.304 RESID 63 (D): N 122.982 122.982 120.586 2.396 RESID 63 (D): HA 4.527 4.527 4.805 -0.278 RESID 63 (D): C 174.065 174.065 174.622 -0.557 RESID 63 (D): CA 55.055 55.055 53.534 1.521 RESID 63 (D): CB 38.582 38.582 40.140 -1.558 RESID 63 (D): H 8.709 8.709 8.613 0.096 RESID 64 (I): N 122.219 122.219 117.667 4.552 RESID 64 (I): HA 4.607 4.607 4.578 0.029 RESID 64 (I): C 174.627 174.627 173.599 1.028 RESID 64 (I): CA 59.712 59.712 59.617 0.095 RESID 64 (I): CB 42.133 42.133 41.827 0.306 RESID 64 (I): H 8.678 8.678 7.234 1.444 RESID 65 (H): N 125.584 125.584 120.312 5.272 RESID 65 (H): HA 5.043 5.043 5.004 0.039 RESID 65 (H): C 174.153 174.153 173.907 0.246 RESID 65 (H): CA 54.959 54.959 54.846 0.113 RESID 65 (H): CB 34.156 34.156 31.805 2.351 RESID 65 (H): H 9.204 9.204 8.309 0.895 RESID 66 (F): N 123.244 123.244 125.239 -1.995 RESID 66 (F): HA 5.210 5.210 4.839 0.371 RESID 66 (F): C 175.463 175.463 174.717 0.746 RESID 66 (F): CA 58.088 58.088 58.115 -0.027 RESID 66 (F): CB 39.637 39.637 38.547 1.090 RESID 66 (F): H 9.262 9.262 8.949 0.313 RESID 67 (V): N 126.201 126.201 126.277 -0.076 RESID 67 (V): HA 4.834 4.834 5.028 -0.194 RESID 67 (V): C 174.364 174.364 175.743 -1.379 RESID 67 (V): CA 60.724 60.724 60.552 0.172 RESID 67 (V): CB 34.893 34.893 32.080 2.813 RESID 67 (V): H 8.843 8.843 9.199 -0.356 RESID 68 (S): N 124.528 124.528 124.015 0.513 RESID 68 (S): HA 5.585 5.585 5.226 0.359 RESID 68 (S): C 172.858 172.858 172.988 -0.130 RESID 68 (S): CA 57.282 57.282 58.575 -1.293 RESID 68 (S): CB 65.032 65.032 64.069 0.963 RESID 68 (S): H 9.243 9.243 9.100 0.143 RESID 69 (L): N 126.695 126.695 125.720 0.975 RESID 69 (L): HA 4.517 4.517 5.285 -0.768 RESID 69 (L): C 174.652 174.652 175.376 -0.724 RESID 69 (L): CA 52.827 52.827 54.071 -1.244 RESID 69 (L): CB 43.895 43.895 45.831 -1.936 RESID 69 (L): H 9.360 9.360 9.034 0.326 RESID 70 (S): N 116.379 116.379 121.528 -5.149 RESID 70 (S): HA 4.905 4.905 5.173 -0.268 RESID 70 (S): C 176.307 176.307 175.062 1.245 RESID 70 (S): CA 55.213 55.213 55.817 -0.604 RESID 70 (S): CB 63.519 63.519 63.843 -0.324 RESID 70 (S): H 7.981 7.981 9.002 -1.021 RESID 71 (C): N 124.670 124.670 127.997 -3.327 RESID 71 (C): HA 4.958 4.958 4.445 0.513 RESID 71 (C): C 173.996 173.996 174.436 -0.440 RESID 71 (C): CA 55.483 55.483 58.233 -2.750 RESID 71 (C): CB 28.112 28.112 27.271 0.841 RESID 71 (C): H 8.609 8.609 8.982 -0.373 RESID 72 (D): N 122.398 122.398 123.349 -0.951 RESID 72 (D): HA 4.292 4.292 4.654 -0.362 RESID 72 (D): C 176.653 176.653 176.088 0.565 RESID 72 (D): CA 56.782 56.782 55.730 1.052 RESID 72 (D): CB 41.526 41.526 40.839 0.687 RESID 72 (D): H 8.557 8.557 7.430 1.127 RESID 73 (K): HA 4.065 4.065 4.053 0.012 RESID 73 (K): C 176.545 176.545 176.292 0.253 RESID 73 (K): CA 58.458 58.458 58.545 -0.087 RESID 73 (K): CB 32.641 32.641 32.431 0.210 RESID 74 (N): N 117.616 117.616 118.755 -1.139 RESID 74 (N): HA 4.905 4.905 4.735 0.170 RESID 74 (N): C 174.894 174.894 175.377 -0.483 RESID 74 (N): CA 51.521 51.521 52.848 -1.327 RESID 74 (N): CB 38.109 38.109 37.011 1.098 RESID 74 (N): H 8.625 8.625 8.375 0.250 RESID 75 (K): N 126.797 126.797 123.336 3.461 RESID 75 (K): HA 3.423 3.423 3.804 -0.381 RESID 75 (K): C 178.058 178.058 177.884 0.174 RESID 75 (K): CA 60.173 60.173 60.342 -0.169 RESID 75 (K): CB 33.291 33.291 32.345 0.946 RESID 75 (K): H 8.588 8.588 8.090 0.498 RESID 76 (K): N 117.875 117.875 119.777 -1.902 RESID 76 (K): HA 4.200 4.200 3.947 0.253 RESID 76 (K): C 178.791 178.791 178.375 0.416 RESID 76 (K): CA 58.608 58.608 60.078 -1.470 RESID 76 (K): CB 31.490 31.490 31.901 -0.411 RESID 76 (K): H 8.041 8.041 8.509 -0.468 RESID 77 (A): N 121.567 121.567 121.314 0.253 RESID 77 (A): HA 4.123 4.123 4.141 -0.018 RESID 77 (A): C 181.191 181.191 179.617 1.574 RESID 77 (A): CA 54.957 54.957 54.680 0.277 RESID 77 (A): CB 17.759 17.759 17.839 -0.080 RESID 77 (A): H 7.366 7.366 8.368 -1.002 RESID 78 (W): N 119.497 119.497 120.103 -0.606 RESID 78 (W): HA 4.077 4.077 4.211 -0.134 RESID 78 (W): C 175.942 175.942 177.353 -1.411 RESID 78 (W): CA 61.761 61.761 59.129 2.632 RESID 78 (W): CB 27.272 27.272 29.980 -2.708 RESID 78 (W): H 7.187 7.187 8.007 -0.820 RESID 79 (E): N 118.771 118.771 118.057 0.714 RESID 79 (E): HA 3.014 3.014 3.571 -0.557 RESID 79 (E): C 179.863 179.863 179.261 0.602 RESID 79 (E): CA 59.110 59.110 59.340 -0.230 RESID 79 (E): CB 30.220 30.220 28.381 1.839 RESID 79 (E): H 8.813 8.813 8.685 0.128 RESID 80 (N): N 115.964 115.964 118.254 -2.290 RESID 80 (N): HA 4.339 4.339 4.352 -0.013 RESID 80 (N): C 176.749 176.749 177.622 -0.873 RESID 80 (N): CA 56.035 56.035 55.723 0.312 RESID 80 (N): CB 38.489 38.489 37.901 0.588 RESID 80 (N): H 8.491 8.491 7.856 0.635 RESID 81 (M): N 119.670 119.670 120.078 -0.408 RESID 81 (M): HA 4.149 4.149 4.178 -0.029 RESID 81 (M): C 177.933 177.933 178.057 -0.124 RESID 81 (M): CA 60.276 60.276 58.890 1.386 RESID 81 (M): CB 32.518 32.518 32.834 -0.316 RESID 81 (M): H 7.667 7.667 7.569 0.098 RESID 82 (V): N 117.634 117.634 118.541 -0.907 RESID 82 (V): HA 3.303 3.303 3.575 -0.272 RESID 82 (V): C 179.005 179.005 177.466 1.539 RESID 82 (V): CA 67.037 67.037 66.473 0.564 RESID 82 (V): CB 31.765 31.765 31.095 0.670 RESID 82 (V): H 8.338 8.338 7.768 0.570 RESID 83 (T): N 110.519 110.519 114.437 -3.918 RESID 83 (T): HA 3.983 3.983 4.108 -0.125 RESID 83 (T): C 177.591 177.591 175.656 1.935 RESID 83 (T): CA 65.431 65.431 66.083 -0.652 RESID 83 (T): CB 69.156 69.156 68.674 0.482 RESID 83 (T): H 7.659 7.659 7.669 -0.010 RESID 84 (K): N 123.927 123.927 119.846 4.081 RESID 84 (K): HA 4.069 4.069 4.194 -0.125 RESID 84 (K): C 178.582 178.582 177.481 1.101 RESID 84 (K): CA 59.877 59.877 58.148 1.729 RESID 84 (K): CB 32.323 32.323 32.965 -0.642 RESID 84 (K): H 8.665 8.665 7.599 1.066 RESID 85 (D): N 116.280 116.280 117.962 -1.682 RESID 85 (D): HA 4.750 4.750 4.573 0.177 RESID 85 (D): C 175.086 175.086 175.127 -0.041 RESID 85 (D): CA 54.693 54.693 55.644 -0.951 RESID 85 (D): CB 39.685 39.685 42.120 -2.435 RESID 85 (D): H 8.179 8.179 8.347 -0.168 RESID 86 (Q): N 116.258 116.258 115.927 0.331 RESID 86 (Q): HA 3.908 3.908 3.875 0.033 RESID 86 (Q): C 175.659 175.659 174.370 1.289 RESID 86 (Q): CA 56.171 56.171 56.419 -0.248 RESID 86 (Q): CB 26.290 26.290 25.761 0.529 RESID 86 (Q): H 7.431 7.431 7.786 -0.355 RESID 87 (L): N 117.031 117.031 121.922 -4.891 RESID 87 (L): HA 4.090 4.090 4.420 -0.330 RESID 87 (L): C 178.225 178.225 176.216 2.009 RESID 87 (L): CA 55.932 55.932 54.544 1.388 RESID 87 (L): CB 41.202 41.202 42.811 -1.609 RESID 87 (L): H 7.736 7.736 7.682 0.054 RESID 88 (K): N 122.367 122.367 121.478 0.889 RESID 88 (K): HA 4.636 4.636 4.672 -0.036 RESID 88 (K): C 177.538 177.538 176.232 1.306 RESID 88 (K): CA 54.930 54.930 54.743 0.187 RESID 88 (K): CB 33.316 33.316 33.926 -0.610 RESID 88 (K): H 8.496 8.496 8.433 0.063 RESID 89 (G): N 108.452 108.452 106.100 2.352 RESID 89 (G): C 173.781 173.781 173.774 0.007 RESID 89 (G): CA 45.358 45.358 44.491 0.867 RESID 89 (G): H 8.497 8.497 8.293 0.204 RESID 90 (I): N 123.295 123.295 122.437 0.858 RESID 90 (I): HA 4.371 4.371 4.200 0.171 RESID 90 (I): C 175.606 175.606 174.583 1.023 RESID 90 (I): CA 62.001 62.001 61.063 0.938 RESID 90 (I): CB 38.036 38.036 38.529 -0.493 RESID 90 (I): H 8.728 8.728 8.249 0.479 RESID 91 (Q): N 128.632 128.632 127.038 1.594 RESID 91 (Q): HA 4.766 4.766 4.318 0.448 RESID 91 (Q): C 174.618 174.618 174.216 0.402 RESID 91 (Q): CA 54.850 54.850 53.667 1.183 RESID 91 (Q): CB 28.341 28.341 29.184 -0.843 RESID 91 (Q): H 8.762 8.762 8.397 0.365 RESID 92 (L): N 120.830 120.830 124.299 -3.469 RESID 92 (L): HA 5.580 5.580 5.059 0.521 RESID 92 (L): C 176.828 176.828 176.094 0.734 RESID 92 (L): CA 52.801 52.801 53.962 -1.161 RESID 92 (L): CB 44.210 44.210 44.274 -0.064 RESID 92 (L): H 9.011 9.011 9.070 -0.059 RESID 93 (H): N 121.481 121.481 122.688 -1.207 RESID 93 (H): HA 3.931 3.931 5.070 -1.139 RESID 93 (H): C 173.590 173.590 173.341 0.249 RESID 93 (H): CA 56.583 56.583 55.641 0.942 RESID 93 (H): CB 32.250 32.250 33.614 -1.364 RESID 93 (H): H 8.038 8.038 9.120 -1.082 RESID 94 (M): N 121.881 121.881 126.343 -4.462 RESID 94 (M): HA 3.866 3.866 4.410 -0.544 RESID 94 (M): C 177.035 177.035 176.457 0.578 RESID 94 (M): CA 55.189 55.189 57.627 -2.438 RESID 94 (M): CB 33.993 33.993 34.065 -0.072 RESID 94 (M): H 8.039 8.039 8.490 -0.451 RESID 95 (G): N 104.041 104.041 108.544 -4.503 RESID 95 (G): C 174.251 174.251 174.215 0.036 RESID 95 (G): CA 46.580 46.580 44.685 1.895 RESID 95 (G): H 5.666 5.666 7.470 -1.804 RESID 96 (T): N 114.114 114.114 109.676 4.438 RESID 96 (T): HA 4.211 4.211 3.839 0.372 RESID 96 (T): C 175.122 175.122 173.922 1.200 RESID 96 (T): CA 61.339 61.339 63.657 -2.318 RESID 96 (T): CB 68.615 68.615 67.894 0.720 RESID 96 (T): H 8.517 8.517 8.463 0.054 RESID 97 (D): N 121.892 121.892 120.364 1.528 RESID 97 (D): HA 4.585 4.585 4.923 -0.338 RESID 97 (D): C 178.241 178.241 176.089 2.152 RESID 97 (D): CA 55.800 55.800 53.546 2.254 RESID 97 (D): CB 43.129 43.129 41.597 1.532 RESID 97 (D): H 7.563 7.563 8.218 -0.655 RESID 98 (R): N 127.508 127.508 120.799 6.709 RESID 98 (R): HA 4.392 4.392 4.401 -0.009 RESID 98 (R): C 176.724 176.724 177.271 -0.547 RESID 98 (R): CA 55.939 55.939 57.686 -1.747 RESID 98 (R): CB 30.291 30.291 29.123 1.168 RESID 98 (R): H 9.225 9.225 8.503 0.722 RESID 99 (T): N 116.384 116.384 116.656 -0.272 RESID 99 (T): HA 3.987 3.987 4.037 -0.050 RESID 99 (T): C 176.969 176.969 175.900 1.069 RESID 99 (T): CA 67.714 67.714 65.979 1.735 RESID 99 (T): CB 68.777 68.777 68.314 0.463 RESID 99 (T): H 8.382 8.382 8.027 0.355 RESID 100 (F): N 123.232 123.232 121.013 2.219 RESID 100 (F): HA 4.173 4.173 4.293 -0.120 RESID 100 (F): C 177.010 177.010 176.622 0.388 RESID 100 (F): CA 61.923 61.923 60.413 1.510 RESID 100 (F): CB 40.762 40.762 39.163 1.599 RESID 100 (F): H 7.998 7.998 7.674 0.324 RESID 101 (M): N 115.968 115.968 119.029 -3.061 RESID 101 (M): HA 3.975 3.975 3.951 0.024 RESID 101 (M): C 178.763 178.763 178.024 0.739 RESID 101 (M): CA 58.552 58.552 59.584 -1.032 RESID 101 (M): CB 32.593 32.593 32.147 0.446 RESID 101 (M): H 7.828 7.828 7.660 0.168 RESID 102 (D): N 117.553 117.553 119.076 -1.523 RESID 102 (D): HA 4.522 4.522 4.409 0.113 RESID 102 (D): C 179.503 179.503 178.834 0.669 RESID 102 (D): CA 56.890 56.890 57.466 -0.576 RESID 102 (D): CB 39.926 39.926 40.569 -0.643 RESID 102 (D): H 8.828 8.828 7.788 1.040 RESID 103 (A): N 122.984 122.984 122.057 0.927 RESID 103 (A): HA 3.986 3.986 4.042 -0.056 RESID 103 (A): C 178.782 178.782 178.241 0.541 RESID 103 (A): CA 55.094 55.094 54.386 0.708 RESID 103 (A): CB 18.563 18.563 18.366 0.197 RESID 103 (A): H 7.567 7.567 7.471 0.096 RESID 104 (Y): N 112.159 112.159 114.491 -2.332 RESID 104 (Y): HA 4.224 4.224 4.638 -0.414 RESID 104 (Y): C 173.821 173.821 174.322 -0.501 RESID 104 (Y): CA 58.498 58.498 57.535 0.963 RESID 104 (Y): CB 38.393 38.393 38.566 -0.173 RESID 104 (Y): H 7.203 7.203 7.428 -0.225 RESID 105 (L): N 119.433 119.433 116.122 3.311 RESID 105 (L): HA 3.985 3.985 3.855 0.130 RESID 105 (L): C 176.721 176.721 176.106 0.615 RESID 105 (L): CA 55.785 55.785 55.702 0.083 RESID 105 (L): CB 38.443 38.443 39.787 -1.344 RESID 105 (L): H 7.582 7.582 7.330 0.252 RESID 106 (I): N 119.575 119.575 119.595 -0.020 RESID 106 (I): HA 4.002 4.002 3.826 0.176 RESID 106 (I): C 175.459 175.459 174.698 0.761 RESID 106 (I): CA 62.043 62.043 63.233 -1.190 RESID 106 (I): CB 36.335 36.335 36.650 -0.315 RESID 106 (I): H 8.774 8.774 7.996 0.778 RESID 107 (N): N 126.514 126.514 125.142 1.372 RESID 107 (N): HA 4.863 4.863 4.776 0.087 RESID 107 (N): C 174.584 174.584 175.495 -0.911 RESID 107 (N): CA 53.112 53.112 53.268 -0.156 RESID 107 (N): CB 38.977 38.977 40.876 -1.899 RESID 107 (N): H 8.364 8.364 8.252 0.112 RESID 108 (G): N 108.469 108.469 109.954 -1.485 RESID 108 (G): C 171.245 171.245 173.654 -2.409 RESID 108 (G): CA 45.269 45.269 44.319 0.950 RESID 108 (G): H 7.678 7.678 8.140 -0.462 RESID 109 (I): N 112.817 112.817 125.094 -12.277 RESID 109 (I): HA 4.406 4.406 4.201 0.205 RESID 109 (I): C 173.498 173.498 174.772 -1.274 RESID 109 (I): CA 58.384 58.384 59.210 -0.826 RESID 109 (I): CB 40.322 40.322 38.348 1.974 RESID 109 (I): H 7.868 7.868 8.071 -0.203 RESID 110 (P): HA 4.742 4.742 4.753 -0.011 RESID 110 (P): C 175.715 175.715 175.651 0.064 RESID 110 (P): CA 62.277 62.277 61.805 0.472 RESID 110 (P): CB 36.368 36.368 32.804 3.564 RESID 111 (R): N 122.358 122.358 119.221 3.137 RESID 111 (R): HA 4.469 4.469 4.001 0.468 RESID 111 (R): C 171.541 171.541 174.591 -3.050 RESID 111 (R): CA 54.356 54.356 53.799 0.557 RESID 111 (R): CB 33.430 33.430 33.084 0.346 RESID 111 (R): H 7.732 7.732 8.305 -0.573 RESID 112 (F): N 125.103 125.103 123.358 1.745 RESID 112 (F): HA 5.773 5.773 4.930 0.843 RESID 112 (F): C 175.097 175.097 175.099 -0.002 RESID 112 (F): CA 55.791 55.791 56.339 -0.548 RESID 112 (F): CB 40.928 40.928 39.275 1.653 RESID 112 (F): H 8.929 8.929 7.834 1.095 RESID 113 (I): N 123.778 123.778 123.537 0.241 RESID 113 (I): HA 4.543 4.543 4.989 -0.446 RESID 113 (I): C 173.197 173.197 174.175 -0.978 RESID 113 (I): CA 60.286 60.286 59.842 0.445 RESID 113 (I): CB 44.246 44.246 42.282 1.964 RESID 113 (I): H 8.873 8.873 8.843 0.030 RESID 114 (L): N 127.146 127.146 127.197 -0.051 RESID 114 (L): HA 6.014 6.014 5.387 0.627 RESID 114 (L): C 175.080 175.080 174.553 0.527 RESID 114 (L): CA 53.401 53.401 53.517 -0.116 RESID 114 (L): CB 47.370 47.370 46.591 0.779 RESID 114 (L): H 8.974 8.974 8.886 0.088 RESID 115 (L): N 128.323 128.323 124.373 3.950 RESID 115 (L): HA 5.432 5.432 5.259 0.173 RESID 115 (L): C 176.660 176.660 175.642 1.018 RESID 115 (L): CA 53.077 53.077 53.666 -0.589 RESID 115 (L): CB 44.584 44.584 46.230 -1.646 RESID 115 (L): H 9.874 9.874 9.393 0.481 RESID 116 (D): N 119.834 119.834 121.717 -1.883 RESID 116 (D): HA 4.935 4.935 5.018 -0.083 RESID 116 (D): C 176.898 176.898 177.431 -0.533 RESID 116 (D): CA 52.305 52.305 53.647 -1.342 RESID 116 (D): CB 41.028 41.028 42.718 -1.690 RESID 116 (D): H 9.357 9.357 8.871 0.486 RESID 117 (R): N 113.356 113.356 122.508 -9.152 RESID 117 (R): HA 3.717 3.717 3.926 -0.209 RESID 117 (R): C 177.105 177.105 178.426 -1.321 RESID 117 (R): CA 58.185 58.185 59.660 -1.475 RESID 117 (R): CB 30.437 30.437 29.768 0.669 RESID 117 (R): H 7.697 7.697 8.223 -0.526 RESID 118 (D): N 117.226 117.226 117.346 -0.120 RESID 118 (D): HA 4.895 4.895 4.416 0.479 RESID 118 (D): C 176.657 176.657 176.818 -0.161 RESID 118 (D): CA 53.517 53.517 55.824 -2.307 RESID 118 (D): CB 42.556 42.556 41.416 1.141 RESID 118 (D): H 8.456 8.456 8.333 0.123 RESID 119 (G): N 109.074 109.074 105.594 3.480 RESID 119 (G): C 173.355 173.355 173.900 -0.545 RESID 119 (G): CA 46.256 46.256 44.802 1.454 RESID 119 (G): H 8.183 8.183 8.346 -0.163 RESID 120 (K): N 120.744 120.744 121.809 -1.065 RESID 120 (K): HA 4.533 4.533 4.469 0.064 RESID 120 (K): C 177.229 177.229 176.218 1.011 RESID 120 (K): CA 55.287 55.287 55.343 -0.056 RESID 120 (K): CB 32.581 32.581 32.607 -0.026 RESID 120 (K): H 8.449 8.449 7.514 0.935 RESID 121 (I): N 121.221 121.221 128.184 -6.963 RESID 121 (I): HA 3.886 3.886 3.858 0.028 RESID 121 (I): C 177.819 177.819 176.298 1.521 RESID 121 (I): CA 63.915 63.915 63.562 0.353 RESID 121 (I): CB 39.390 39.390 37.139 2.251 RESID 121 (I): H 8.715 8.715 8.849 -0.134 RESID 122 (I): N 127.165 127.165 128.150 -0.985 RESID 122 (I): HA 4.341 4.341 4.267 0.074 RESID 122 (I): C 176.978 176.978 176.740 0.238 RESID 122 (I): CA 63.719 63.719 62.118 1.601 RESID 122 (I): CB 38.652 38.652 38.512 0.140 RESID 122 (I): H 8.974 8.974 8.647 0.327 RESID 123 (S): N 111.227 111.227 115.859 -4.632 RESID 123 (S): HA 4.738 4.738 4.756 -0.018 RESID 123 (S): C 174.184 174.184 173.917 0.267 RESID 123 (S): CA 57.383 57.383 57.044 0.339 RESID 123 (S): CB 65.326 65.326 64.788 0.538 RESID 123 (S): H 7.850 7.850 8.395 -0.545 RESID 124 (A): N 131.373 131.373 128.396 2.977 RESID 124 (A): HA 4.485 4.485 4.262 0.223 RESID 124 (A): C 175.147 175.147 176.226 -1.079 RESID 124 (A): CA 53.035 53.035 54.050 -1.014 RESID 124 (A): CB 18.662 18.662 19.380 -0.718 RESID 124 (A): H 9.384 9.384 9.008 0.376 RESID 125 (N): N 119.476 119.476 113.902 5.574 RESID 125 (N): HA 5.056 5.056 5.504 -0.448 RESID 125 (N): C 173.593 173.593 174.826 -1.233 RESID 125 (N): CA 52.352 52.352 52.782 -0.430 RESID 125 (N): CB 38.304 38.304 40.016 -1.712 RESID 125 (N): H 8.191 8.191 7.861 0.330 RESID 126 (M): N 122.705 122.705 125.512 -2.807 RESID 126 (M): HA 4.585 4.585 4.887 -0.302 RESID 126 (M): C 175.215 175.215 175.715 -0.500 RESID 126 (M): CA 53.849 53.849 54.688 -0.839 RESID 126 (M): CB 31.312 31.312 35.144 -3.832 RESID 126 (M): H 8.376 8.376 8.969 -0.593 RESID 127 (T): N 111.016 111.016 114.460 -3.444 RESID 127 (T): HA 4.291 4.291 4.006 0.285 RESID 127 (T): C 174.574 174.574 172.840 1.734 RESID 127 (T): CA 62.085 62.085 60.528 1.557 RESID 127 (T): CB 69.733 69.733 71.276 -1.543 RESID 127 (T): H 7.714 7.714 8.347 -0.633 RESID 128 (R): N 118.722 118.722 125.235 -6.513 RESID 128 (R): HA 3.308 3.308 4.244 -0.936 RESID 128 (R): C 176.978 176.978 176.543 0.435 RESID 128 (R): CA 54.727 54.727 55.759 -1.032 RESID 128 (R): CB 29.598 29.598 29.684 -0.086 RESID 128 (R): H 8.658 8.658 7.421 1.237 RESID 129 (P): HA 3.933 3.933 4.241 -0.308 RESID 129 (P): C 175.794 175.794 177.039 -1.245 RESID 129 (P): CA 66.549 66.549 65.232 1.317 RESID 129 (P): CB 31.677 31.677 31.728 -0.051 RESID 130 (S): N 108.696 108.696 111.083 -2.387 RESID 130 (S): HA 3.988 3.988 4.274 -0.286 RESID 130 (S): C 174.445 174.445 174.488 -0.043 RESID 130 (S): CA 58.911 58.911 59.892 -0.981 RESID 130 (S): CB 62.680 62.680 63.068 -0.388 RESID 130 (S): H 8.375 8.375 8.172 0.203 RESID 131 (D): N 126.377 126.377 121.318 5.059 RESID 131 (D): HA 4.872 4.872 4.981 -0.109 RESID 131 (D): C 176.879 176.879 175.132 1.747 RESID 131 (D): CA 51.195 51.195 50.764 0.431 RESID 131 (D): CB 42.816 42.816 41.938 0.878 RESID 131 (D): H 7.514 7.514 7.832 -0.318 RESID 132 (P): HA 4.392 4.392 4.183 0.209 RESID 132 (P): C 178.097 178.097 178.092 0.005 RESID 132 (P): CA 65.079 65.079 64.484 0.595 RESID 132 (P): CB 32.409 32.409 32.099 0.310 RESID 133 (K): N 116.306 116.306 118.311 -2.005 RESID 133 (K): HA 3.958 3.958 3.863 0.095 RESID 133 (K): C 179.532 179.532 179.089 0.443 RESID 133 (K): CA 58.521 58.521 59.338 -0.817 RESID 133 (K): CB 32.191 32.191 31.021 1.170 RESID 133 (K): H 8.842 8.842 8.031 0.811 RESID 134 (T): N 120.833 120.833 113.654 7.179 RESID 134 (T): HA 3.147 3.147 3.666 -0.519 RESID 134 (T): C 173.356 173.356 174.998 -1.642 RESID 134 (T): CA 66.383 66.383 65.139 1.244 RESID 134 (T): CB 66.847 66.847 68.137 -1.290 RESID 134 (T): H 8.292 8.292 7.309 0.983 RESID 135 (A): N 121.720 121.720 122.613 -0.893 RESID 135 (A): HA 3.583 3.583 3.650 -0.067 RESID 135 (A): C 178.902 178.902 179.644 -0.742 RESID 135 (A): CA 54.999 54.999 54.920 0.079 RESID 135 (A): CB 17.775 17.775 18.233 -0.458 RESID 135 (A): H 7.030 7.030 7.326 -0.296 RESID 136 (E): N 114.623 114.623 117.699 -3.076 RESID 136 (E): HA 3.922 3.922 4.245 -0.323 RESID 136 (E): C 179.199 179.199 178.835 0.364 RESID 136 (E): CA 59.837 59.837 57.479 2.358 RESID 136 (E): CB 29.786 29.786 29.066 0.720 RESID 136 (E): H 7.216 7.216 8.528 -1.312 RESID 137 (K): N 120.789 120.789 121.503 -0.714 RESID 137 (K): HA 4.204 4.204 3.991 0.213 RESID 137 (K): C 178.834 178.834 178.650 0.184 RESID 137 (K): CA 57.343 57.343 59.071 -1.728 RESID 137 (K): CB 30.463 30.463 31.741 -1.278 RESID 137 (K): H 7.681 7.681 7.837 -0.156 RESID 138 (F): N 118.373 118.373 117.179 1.194 RESID 138 (F): HA 4.033 4.033 4.145 -0.112 RESID 138 (F): C 178.027 178.027 177.984 0.043 RESID 138 (F): CA 57.507 57.507 59.837 -2.330 RESID 138 (F): CB 35.889 35.889 37.551 -1.662 RESID 138 (F): H 8.059 8.059 7.248 0.811 RESID 139 (N): N 117.611 117.611 117.834 -0.223 RESID 139 (N): HA 4.404 4.404 4.451 -0.047 RESID 139 (N): C 178.190 178.190 177.914 0.276 RESID 139 (N): CA 56.224 56.224 56.489 -0.265 RESID 139 (N): CB 36.734 36.734 37.809 -1.075 RESID 139 (N): H 8.683 8.683 7.971 0.712 RESID 140 (E): N 121.432 121.432 121.704 -0.272 RESID 140 (E): HA 4.005 4.005 4.319 -0.314 RESID 140 (E): C 179.751 179.751 179.872 -0.121 RESID 140 (E): CA 59.310 59.310 59.175 0.135 RESID 140 (E): CB 30.055 30.055 29.604 0.451 RESID 140 (E): H 7.868 7.868 7.788 0.080 RESID 141 (L): N 119.968 119.968 118.611 1.357 RESID 141 (L): HA 4.016 4.016 4.066 -0.050 RESID 141 (L): C 179.293 179.293 178.056 1.237 RESID 141 (L): CA 57.436 57.436 57.088 0.348 RESID 141 (L): CB 41.183 41.183 42.127 -0.945 RESID 141 (L): H 8.303 8.303 7.692 0.611 RESID 142 (L): N 115.040 115.040 114.105 0.935 RESID 142 (L): HA 4.384 4.384 4.496 -0.112 RESID 142 (L): C 178.002 178.002 177.315 0.687 RESID 142 (L): CA 55.279 55.279 54.313 0.966 RESID 142 (L): CB 42.646 42.646 42.818 -0.172 RESID 142 (L): H 8.230 8.230 7.584 0.646 RESID 143 (G): N 108.977 108.977 107.759 1.218 RESID 143 (G): C 175.216 175.216 175.174 0.042 RESID 143 (G): CA 46.741 46.741 46.140 0.601 RESID 143 (G): H 7.762 7.762 7.636 0.126 RESID 144 (L): N 119.660 119.660 119.419 0.241 RESID 144 (L): HA 4.488 4.488 4.440 0.048 RESID 144 (L): C 177.375 177.375 177.767 -0.392 RESID 144 (L): CA 54.525 54.525 57.086 -2.561 RESID 144 (L): CB 42.773 42.773 42.583 0.190 RESID 144 (L): H 8.241 8.241 8.345 -0.104 RESID 145 (E): N 119.959 119.959 119.842 0.117 RESID 145 (E): HA 4.241 4.241 4.321 -0.080 RESID 145 (E): C 177.075 177.075 178.449 -1.374 RESID 145 (E): CA 56.799 56.799 57.809 -1.010 RESID 145 (E): CB 30.168 30.168 28.291 1.877 RESID 145 (E): H 8.410 8.410 8.031 0.379 RESID 146 (G): N 109.412 109.412 108.658 0.754 RESID 146 (G): C 174.276 174.276 173.905 0.371 RESID 146 (G): CA 45.445 45.445 44.276 1.169 RESID 146 (G): H 8.422 8.422 8.450 -0.028 RESID 151 (H): HA 4.656 4.656 4.252 0.404 RESID 151 (H): C 173.990 173.990 173.801 0.189 RESID 151 (H): CA 56.044 56.044 56.453 -0.409 RESID 151 (H): CB 30.076 30.076 29.705 0.371 N HA C CA CB H RESID 3 (L): ----- -0.453 1.305 0.664 -2.259 ----- RESID 4 (R): 1.659 -0.210 0.246 0.427 -0.220 -0.244 RESID 5 (S): 5.690 -0.061 0.518 0.545 -0.233 0.836 RESID 6 (G): -2.887 ----- 0.318 -0.453 ----- -0.266 RESID 7 (N): -0.548 0.015 1.721 0.200 -0.676 0.227 RESID 8 (P): ----- -0.332 0.365 0.606 0.777 ----- RESID 9 (S): -5.938 -0.354 -0.279 1.402 0.926 0.073 RESID 10 (A): -3.705 -0.127 -0.027 -0.980 1.180 -1.092 RESID 11 (A): -3.119 0.260 0.477 -0.149 1.698 -0.359 RESID 12 (S): 2.303 0.297 -0.193 -0.952 0.519 -0.578 RESID 13 (F): -1.844 0.029 0.192 0.770 -0.001 -0.009 RESID 14 (S): 2.984 0.022 -0.157 -0.114 -1.040 -0.456 RESID 15 (Y): -0.206 0.340 -0.463 -0.564 1.021 -0.586 RESID 16 (P): ----- 0.319 0.350 -0.360 0.671 ----- RESID 17 (D): -5.209 0.562 2.460 -1.558 -0.635 -0.206 RESID 18 (I): -3.924 0.453 -0.333 -2.259 0.930 0.262 RESID 19 (N): 2.868 0.312 0.032 -0.575 0.992 -0.167 RESID 20 (G): 0.971 ----- 0.741 0.084 ----- 0.304 RESID 21 (K): 3.670 -0.151 0.555 0.969 -0.469 1.086 RESID 22 (T): -3.600 -0.241 0.257 0.278 0.865 -0.218 RESID 23 (V): 0.669 -0.045 -0.438 0.900 0.418 -0.094 RESID 24 (S): -1.009 0.109 2.470 -0.620 -0.940 -0.974 RESID 25 (L): 3.297 -0.583 3.938 4.869 0.836 -0.768 RESID 26 (A): -2.450 -0.452 2.295 1.391 -2.016 0.918 RESID 27 (D): -1.608 0.029 -0.802 0.265 -0.429 -0.168 RESID 28 (L): -0.961 0.331 -1.034 -1.435 -0.817 0.015 RESID 29 (K): -0.739 0.218 0.877 0.348 1.158 -0.675 RESID 30 (G): -1.863 ----- 1.035 -0.332 ----- 0.266 RESID 31 (K): -0.511 -0.588 -2.194 0.527 1.317 0.220 RESID 32 (Y): -6.568 -0.288 -0.251 0.052 0.213 -0.724 RESID 33 (I): -2.186 0.502 -0.024 1.731 1.495 -0.266 RESID 34 (Y): 1.414 0.406 0.885 0.558 -0.796 -0.435 RESID 35 (I): -0.448 0.320 0.682 -0.171 1.385 0.934 RESID 36 (D): -3.962 -0.438 -1.082 -0.855 -3.386 0.427 RESID 37 (V): 0.442 0.317 -0.644 -0.168 0.132 0.553 RESID 38 (W): -2.473 0.073 -1.590 1.864 2.313 0.016 RESID 39 (A): -9.502 -0.574 2.775 0.828 1.096 -1.385 RESID 40 (T): -0.161 -0.764 0.784 2.819 0.001 0.796 RESID 41 (W): -5.297 -0.191 -0.021 -1.112 2.186 -1.160 RESID 42 (C): 5.144 0.535 -0.226 -0.793 -1.786 -0.188 RESID 43 (G): 13.019 ----- ----- 4.058 ----- 1.599 RESID 44 (P): ----- 0.139 1.682 0.496 0.963 ----- RESID 45 (C): -2.615 -0.018 1.344 2.221 0.883 -0.032 RESID 46 (R): 1.608 -0.116 1.836 0.936 -0.087 -0.007 RESID 47 (G): -0.794 ----- 0.395 0.335 ----- 0.422 RESID 48 (E): -3.063 0.051 -1.580 -0.447 1.145 -0.529 RESID 49 (L): -2.692 -0.031 0.402 -1.220 -0.678 0.158 RESID 50 (P): ----- 0.112 1.614 0.345 -0.107 ----- RESID 51 (A): 2.467 -0.110 0.652 -0.041 -0.107 -0.126 RESID 52 (L): 1.349 -0.094 -0.226 0.634 0.156 0.665 RESID 53 (K): 0.385 0.076 -0.016 -0.379 0.057 -0.196 RESID 54 (E): -0.010 -0.057 0.829 1.598 0.478 -0.229 RESID 55 (L): -0.324 -0.026 -0.004 0.656 1.288 0.481 RESID 56 (E): -1.456 0.035 1.231 0.260 -1.780 0.575 RESID 57 (E): -0.549 0.179 0.302 0.113 0.579 0.090 RESID 58 (K): 0.597 0.039 0.240 0.105 0.544 0.642 RESID 59 (Y): -2.402 -0.219 0.701 2.614 -1.111 0.537 RESID 60 (A): 3.819 0.076 0.990 1.211 0.025 -0.160 RESID 61 (G): 0.422 ----- 0.055 0.514 ----- 0.427 RESID 62 (K): -1.876 0.458 3.206 -0.670 0.587 0.304 RESID 63 (D): 2.396 -0.278 -0.557 1.521 -1.558 0.096 RESID 64 (I): 4.552 0.029 1.028 0.095 0.306 1.444 RESID 65 (H): 5.272 0.039 0.246 0.113 2.351 0.895 RESID 66 (F): -1.995 0.371 0.746 -0.027 1.090 0.313 RESID 67 (V): -0.076 -0.194 -1.379 0.172 2.813 -0.356 RESID 68 (S): 0.513 0.359 -0.130 -1.293 0.963 0.143 RESID 69 (L): 0.975 -0.768 -0.724 -1.244 -1.936 0.326 RESID 70 (S): -5.149 -0.268 1.245 -0.604 -0.324 -1.021 RESID 71 (C): -3.327 0.513 -0.440 -2.750 0.841 -0.373 RESID 72 (D): -0.951 -0.362 0.565 1.052 0.687 1.127 RESID 73 (K): ----- 0.012 0.253 -0.087 0.210 ----- RESID 74 (N): -1.139 0.170 -0.483 -1.327 1.098 0.250 RESID 75 (K): 3.461 -0.381 0.174 -0.169 0.946 0.498 RESID 76 (K): -1.902 0.253 0.416 -1.470 -0.411 -0.468 RESID 77 (A): 0.253 -0.018 1.574 0.277 -0.080 -1.002 RESID 78 (W): -0.606 -0.134 -1.411 2.632 -2.708 -0.820 RESID 79 (E): 0.714 -0.557 0.602 -0.230 1.839 0.128 RESID 80 (N): -2.290 -0.013 -0.873 0.312 0.588 0.635 RESID 81 (M): -0.408 -0.029 -0.124 1.386 -0.316 0.098 RESID 82 (V): -0.907 -0.272 1.539 0.564 0.670 0.570 RESID 83 (T): -3.918 -0.125 1.935 -0.652 0.482 -0.010 RESID 84 (K): 4.081 -0.125 1.101 1.729 -0.642 1.066 RESID 85 (D): -1.682 0.177 -0.041 -0.951 -2.435 -0.168 RESID 86 (Q): 0.331 0.033 1.289 -0.248 0.529 -0.355 RESID 87 (L): -4.891 -0.330 2.009 1.388 -1.609 0.054 RESID 88 (K): 0.889 -0.036 1.306 0.187 -0.610 0.063 RESID 89 (G): 2.352 ----- 0.007 0.867 ----- 0.204 RESID 90 (I): 0.858 0.171 1.023 0.938 -0.493 0.479 RESID 91 (Q): 1.594 0.448 0.402 1.183 -0.843 0.365 RESID 92 (L): -3.469 0.521 0.734 -1.161 -0.064 -0.059 RESID 93 (H): -1.207 -1.139 0.249 0.942 -1.364 -1.082 RESID 94 (M): -4.462 -0.544 0.578 -2.438 -0.072 -0.451 RESID 95 (G): -4.503 ----- 0.036 1.895 ----- -1.804 RESID 96 (T): 4.438 0.372 1.200 -2.318 0.720 0.054 RESID 97 (D): 1.528 -0.338 2.152 2.254 1.532 -0.655 RESID 98 (R): 6.709 -0.009 -0.547 -1.747 1.168 0.722 RESID 99 (T): -0.272 -0.050 1.069 1.735 0.463 0.355 RESID 100 (F): 2.219 -0.120 0.388 1.510 1.599 0.324 RESID 101 (M): -3.061 0.024 0.739 -1.032 0.446 0.168 RESID 102 (D): -1.523 0.113 0.669 -0.576 -0.643 1.040 RESID 103 (A): 0.927 -0.056 0.541 0.708 0.197 0.096 RESID 104 (Y): -2.332 -0.414 -0.501 0.963 -0.173 -0.225 RESID 105 (L): 3.311 0.130 0.615 0.083 -1.344 0.252 RESID 106 (I): -0.020 0.176 0.761 -1.190 -0.315 0.778 RESID 107 (N): 1.372 0.087 -0.911 -0.156 -1.899 0.112 RESID 108 (G): -1.485 ----- -2.409 0.950 ----- -0.462 RESID 109 (I): -12.277 0.205 -1.274 -0.826 1.974 -0.203 RESID 110 (P): ----- -0.011 0.064 0.472 3.564 ----- RESID 111 (R): 3.137 0.468 -3.050 0.557 0.346 -0.573 RESID 112 (F): 1.745 0.843 -0.002 -0.548 1.653 1.095 RESID 113 (I): 0.241 -0.446 -0.978 0.445 1.964 0.030 RESID 114 (L): -0.051 0.627 0.527 -0.116 0.779 0.088 RESID 115 (L): 3.950 0.173 1.018 -0.589 -1.646 0.481 RESID 116 (D): -1.883 -0.083 -0.533 -1.342 -1.690 0.486 RESID 117 (R): -9.152 -0.209 -1.321 -1.475 0.669 -0.526 RESID 118 (D): -0.120 0.479 -0.161 -2.307 1.141 0.123 RESID 119 (G): 3.480 ----- -0.545 1.454 ----- -0.163 RESID 120 (K): -1.065 0.064 1.011 -0.056 -0.026 0.935 RESID 121 (I): -6.963 0.028 1.521 0.353 2.251 -0.134 RESID 122 (I): -0.985 0.074 0.238 1.601 0.140 0.327 RESID 123 (S): -4.632 -0.018 0.267 0.339 0.538 -0.545 RESID 124 (A): 2.977 0.223 -1.079 -1.014 -0.718 0.376 RESID 125 (N): 5.574 -0.448 -1.233 -0.430 -1.712 0.330 RESID 126 (M): -2.807 -0.302 -0.500 -0.839 -3.832 -0.593 RESID 127 (T): -3.444 0.285 1.734 1.557 -1.543 -0.633 RESID 128 (R): -6.513 -0.936 0.435 -1.032 -0.086 1.237 RESID 129 (P): ----- -0.308 -1.245 1.317 -0.051 ----- RESID 130 (S): -2.387 -0.286 -0.043 -0.981 -0.388 0.203 RESID 131 (D): 5.059 -0.109 1.747 0.431 0.878 -0.318 RESID 132 (P): ----- 0.209 0.005 0.595 0.310 ----- RESID 133 (K): -2.005 0.095 0.443 -0.817 1.170 0.811 RESID 134 (T): 7.179 -0.519 -1.642 1.244 -1.290 0.983 RESID 135 (A): -0.893 -0.067 -0.742 0.079 -0.458 -0.296 RESID 136 (E): -3.076 -0.323 0.364 2.358 0.720 -1.312 RESID 137 (K): -0.714 0.213 0.184 -1.728 -1.278 -0.156 RESID 138 (F): 1.194 -0.112 0.043 -2.330 -1.662 0.811 RESID 139 (N): -0.223 -0.047 0.276 -0.265 -1.075 0.712 RESID 140 (E): -0.272 -0.314 -0.121 0.135 0.451 0.080 RESID 141 (L): 1.357 -0.050 1.237 0.348 -0.945 0.611 RESID 142 (L): 0.935 -0.112 0.687 0.966 -0.172 0.646 RESID 143 (G): 1.218 ----- 0.042 0.601 ----- 0.126 RESID 144 (L): 0.241 0.048 -0.392 -2.561 0.190 -0.104 RESID 145 (E): 0.117 -0.080 -1.374 -1.010 1.877 0.379 RESID 146 (G): 0.754 ----- 0.371 1.169 ----- -0.028 RESID 151 (H): ----- 0.404 0.189 -0.409 0.371 ----- DATA CS_STAT_INFO N RMS: 3.420 ppm Count: 135 Average Difference: 0.406 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 158 Average Difference: -0.023 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 144 Average Difference: -0.292 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 146 Average Difference: -0.144 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 134 Average Difference: -0.089 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 135 Average Difference: -0.068 +/- 0.601 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.759 -0.638 RESID 2 (S): CA 57.293 57.293 58.174 -0.881 RESID 2 (S): CB 63.545 63.545 61.844 1.701 RESID 3 (L): HA 4.432 4.432 3.914 0.518 RESID 3 (L): C 177.383 177.383 175.265 2.118 RESID 3 (L): CA 55.575 55.575 57.579 -2.004 RESID 3 (L): CB 42.584 42.584 41.618 0.966 RESID 4 (R): N 122.080 122.080 118.057 4.023 RESID 4 (R): HA 4.384 4.384 4.635 -0.251 RESID 4 (R): C 176.410 176.410 175.840 0.570 RESID 4 (R): CA 56.269 56.269 54.521 1.748 RESID 4 (R): CB 30.842 30.842 32.244 -1.402 RESID 4 (R): H 8.410 8.410 8.128 0.282 RESID 5 (S): N 117.023 117.023 113.925 3.098 RESID 5 (S): HA 4.423 4.423 4.378 0.045 RESID 5 (S): C 175.039 175.039 174.705 0.334 RESID 5 (S): CA 58.605 58.605 59.643 -1.038 RESID 5 (S): CB 64.044 64.044 63.453 0.591 RESID 5 (S): H 8.292 8.292 8.556 -0.264 RESID 6 (G): N 110.718 110.718 108.368 2.350 RESID 6 (G): C 173.654 173.654 172.477 1.177 RESID 6 (G): CA 45.273 45.273 44.987 0.285 RESID 6 (G): H 8.446 8.446 7.614 0.832 RESID 7 (N): N 119.287 119.287 117.342 1.945 RESID 7 (N): HA 5.024 5.024 4.567 0.457 RESID 7 (N): C 173.672 173.672 173.555 0.117 RESID 7 (N): CA 51.357 51.357 53.208 -1.851 RESID 7 (N): CB 38.927 38.927 38.027 0.900 RESID 7 (N): H 8.273 8.273 8.568 -0.295 RESID 8 (P): HA 4.447 4.447 4.635 -0.188 RESID 8 (P): C 176.899 176.899 177.839 -0.940 RESID 8 (P): CA 63.429 63.429 63.620 -0.191 RESID 8 (P): CB 32.216 32.216 32.540 -0.324 RESID 9 (S): N 115.642 115.642 112.170 3.472 RESID 9 (S): HA 4.415 4.415 4.036 0.379 RESID 9 (S): C 174.714 174.714 175.246 -0.532 RESID 9 (S): CA 58.488 58.488 59.124 -0.636 RESID 9 (S): CB 64.048 64.048 62.811 1.237 RESID 9 (S): H 8.336 8.336 8.645 -0.309 RESID 10 (A): N 126.808 126.808 125.871 0.937 RESID 10 (A): HA 4.262 4.262 4.092 0.170 RESID 10 (A): C 177.233 177.233 177.159 0.074 RESID 10 (A): CA 53.230 53.230 54.725 -1.495 RESID 10 (A): CB 19.187 19.187 18.250 0.937 RESID 10 (A): H 8.137 8.137 8.972 -0.835 RESID 11 (A): N 120.449 120.449 123.416 -2.967 RESID 11 (A): HA 4.261 4.261 4.329 -0.068 RESID 11 (A): C 177.469 177.469 176.775 0.694 RESID 11 (A): CA 52.475 52.475 51.602 0.873 RESID 11 (A): CB 19.485 19.485 17.786 1.699 RESID 11 (A): H 7.851 7.851 7.909 -0.058 RESID 12 (S): N 114.186 114.186 115.178 -0.992 RESID 12 (S): HA 4.312 4.312 4.060 0.252 RESID 12 (S): C 173.593 173.593 173.371 0.222 RESID 12 (S): CA 58.099 58.099 59.448 -1.349 RESID 12 (S): CB 63.320 63.320 62.616 0.704 RESID 12 (S): H 7.990 7.990 8.443 -0.453 RESID 13 (F): N 118.092 118.092 120.348 -2.256 RESID 13 (F): HA 4.780 4.780 4.719 0.061 RESID 13 (F): C 174.220 174.220 174.621 -0.401 RESID 13 (F): CA 56.717 56.717 56.130 0.587 RESID 13 (F): CB 41.151 41.151 40.284 0.867 RESID 13 (F): H 7.147 7.147 7.771 -0.624 RESID 14 (S): N 116.456 116.456 119.213 -2.757 RESID 14 (S): HA 5.162 5.162 5.034 0.128 RESID 14 (S): C 172.626 172.626 173.120 -0.494 RESID 14 (S): CA 57.390 57.390 57.582 -0.192 RESID 14 (S): CB 64.518 64.518 64.200 0.318 RESID 14 (S): H 7.616 7.616 8.351 -0.735 RESID 15 (Y): N 122.384 122.384 124.472 -2.088 RESID 15 (Y): HA 5.206 5.206 4.939 0.267 RESID 15 (Y): C 172.543 172.543 173.280 -0.737 RESID 15 (Y): CA 55.946 55.946 56.120 -0.174 RESID 15 (Y): CB 43.227 43.227 42.430 0.797 RESID 15 (Y): H 8.558 8.558 8.980 -0.422 RESID 16 (P): HA 5.109 5.109 4.812 0.297 RESID 16 (P): C 176.475 176.475 176.413 0.062 RESID 16 (P): CA 61.981 61.981 62.232 -0.251 RESID 16 (P): CB 32.662 32.662 31.971 0.691 RESID 17 (D): N 119.834 119.834 125.646 -5.812 RESID 17 (D): HA 5.739 5.739 4.986 0.753 RESID 17 (D): C 180.740 180.740 178.069 2.671 RESID 17 (D): CA 51.717 51.717 53.810 -2.093 RESID 17 (D): CB 42.561 42.561 43.856 -1.296 RESID 17 (D): H 8.643 8.643 9.080 -0.437 RESID 18 (I): N 118.340 118.340 122.795 -4.455 RESID 18 (I): HA 4.451 4.451 4.135 0.316 RESID 18 (I): C 175.742 175.742 176.051 -0.309 RESID 18 (I): CA 61.894 61.894 63.569 -1.675 RESID 18 (I): CB 39.240 39.240 37.851 1.389 RESID 18 (I): H 8.450 8.450 8.423 0.027 RESID 19 (N): N 119.377 119.377 116.998 2.379 RESID 19 (N): HA 5.015 5.015 4.581 0.434 RESID 19 (N): C 175.892 175.892 175.454 0.438 RESID 19 (N): CA 53.307 53.307 54.460 -1.153 RESID 19 (N): CB 39.825 39.825 39.171 0.654 RESID 19 (N): H 8.376 8.376 8.797 -0.421 RESID 20 (G): N 109.535 109.535 107.772 1.763 RESID 20 (G): C 174.285 174.285 173.527 0.758 RESID 20 (G): CA 45.793 45.793 45.748 0.045 RESID 20 (G): H 8.539 8.539 8.324 0.215 RESID 21 (K): N 124.675 124.675 120.288 4.387 RESID 21 (K): HA 4.443 4.443 4.710 -0.267 RESID 21 (K): C 176.537 176.537 175.401 1.136 RESID 21 (K): CA 55.444 55.444 53.973 1.471 RESID 21 (K): CB 32.754 32.754 35.071 -2.317 RESID 21 (K): H 8.608 8.608 7.549 1.059 RESID 22 (T): N 120.666 120.666 122.296 -1.630 RESID 22 (T): HA 4.087 4.087 4.308 -0.221 RESID 22 (T): C 174.431 174.431 174.175 0.256 RESID 22 (T): CA 64.292 64.292 63.446 0.846 RESID 22 (T): CB 69.069 69.069 68.423 0.646 RESID 22 (T): H 8.595 8.595 8.621 -0.026 RESID 23 (V): N 131.207 131.207 129.361 1.846 RESID 23 (V): HA 4.192 4.192 4.237 -0.045 RESID 23 (V): C 174.244 174.244 174.689 -0.445 RESID 23 (V): CA 62.456 62.456 61.244 1.212 RESID 23 (V): CB 33.791 33.791 33.959 -0.168 RESID 23 (V): H 8.937 8.937 8.821 0.116 RESID 24 (S): N 120.787 120.787 119.826 0.961 RESID 24 (S): HA 5.407 5.407 5.005 0.402 RESID 24 (S): C 176.169 176.169 174.312 1.857 RESID 24 (S): CA 55.135 55.135 55.836 -0.701 RESID 24 (S): CB 65.646 65.646 66.013 -0.367 RESID 24 (S): H 8.554 8.554 9.173 -0.619 RESID 25 (L): N 124.332 124.332 120.494 3.838 RESID 25 (L): HA 3.687 3.687 3.884 -0.197 RESID 25 (L): C 179.364 179.364 176.736 2.628 RESID 25 (L): CA 58.217 58.217 55.692 2.525 RESID 25 (L): CB 40.538 40.538 41.639 -1.101 RESID 25 (L): H 7.811 7.811 8.502 -0.691 RESID 26 (A): N 119.799 119.799 119.052 0.747 RESID 26 (A): HA 3.993 3.993 4.103 -0.110 RESID 26 (A): C 179.719 179.719 178.706 1.013 RESID 26 (A): CA 54.663 54.663 53.519 1.145 RESID 26 (A): CB 18.323 18.323 19.666 -1.343 RESID 26 (A): H 8.099 8.099 7.327 0.772 RESID 27 (D): N 116.553 116.553 117.845 -1.292 RESID 27 (D): HA 4.473 4.473 4.473 0.000 RESID 27 (D): C 176.915 176.915 176.894 0.021 RESID 27 (D): CA 56.251 56.251 56.175 0.076 RESID 27 (D): CB 40.788 40.788 40.940 -0.152 RESID 27 (D): H 7.572 7.572 7.839 -0.267 RESID 28 (L): N 118.950 118.950 119.036 -0.086 RESID 28 (L): HA 4.233 4.233 4.309 -0.076 RESID 28 (L): C 175.542 175.542 175.198 0.344 RESID 28 (L): CA 53.706 53.706 53.791 -0.085 RESID 28 (L): CB 41.049 41.049 42.560 -1.511 RESID 28 (L): H 7.363 7.363 7.704 -0.341 RESID 29 (K): N 118.429 118.429 119.890 -1.461 RESID 29 (K): HA 4.352 4.352 4.351 0.001 RESID 29 (K): C 178.063 178.063 177.257 0.806 RESID 29 (K): CA 57.777 57.777 56.016 1.761 RESID 29 (K): CB 33.440 33.440 33.690 -0.250 RESID 29 (K): H 6.780 6.780 7.032 -0.252 RESID 30 (G): N 112.426 112.426 111.542 0.884 RESID 30 (G): C 173.801 173.801 173.540 0.261 RESID 30 (G): CA 44.611 44.611 45.256 -0.645 RESID 30 (G): H 9.398 9.398 8.923 0.475 RESID 31 (K): N 119.295 119.295 120.998 -1.703 RESID 31 (K): HA 4.152 4.152 4.668 -0.516 RESID 31 (K): C 173.862 173.862 176.801 -2.939 RESID 31 (K): CA 55.188 55.188 54.130 1.058 RESID 31 (K): CB 36.968 36.968 35.683 1.285 RESID 31 (K): H 7.496 7.496 7.521 -0.025 RESID 32 (Y): N 116.984 116.984 120.137 -3.153 RESID 32 (Y): HA 4.157 4.157 4.464 -0.307 RESID 32 (Y): C 175.226 175.226 175.560 -0.334 RESID 32 (Y): CA 60.590 60.590 60.606 -0.016 RESID 32 (Y): CB 39.121 39.121 39.030 0.091 RESID 32 (Y): H 7.521 7.521 8.040 -0.519 RESID 33 (I): N 118.052 118.052 119.961 -1.909 RESID 33 (I): HA 4.907 4.907 4.628 0.279 RESID 33 (I): C 174.308 174.308 174.252 0.056 RESID 33 (I): CA 60.702 60.702 60.163 0.540 RESID 33 (I): CB 41.616 41.616 41.208 0.408 RESID 33 (I): H 8.467 8.467 8.891 -0.424 RESID 34 (Y): N 130.242 130.242 128.738 1.504 RESID 34 (Y): HA 5.526 5.526 5.234 0.292 RESID 34 (Y): C 174.245 174.245 173.441 0.804 RESID 34 (Y): CA 56.158 56.158 55.911 0.247 RESID 34 (Y): CB 40.133 40.133 41.266 -1.133 RESID 34 (Y): H 8.905 8.905 9.273 -0.368 RESID 35 (I): N 128.697 128.697 129.658 -0.961 RESID 35 (I): HA 5.342 5.342 5.079 0.263 RESID 35 (I): C 174.520 174.520 174.271 0.249 RESID 35 (I): CA 59.749 59.749 59.711 0.038 RESID 35 (I): CB 40.899 40.899 39.365 1.534 RESID 35 (I): H 9.445 9.445 8.636 0.809 RESID 36 (D): N 123.675 123.675 126.509 -2.834 RESID 36 (D): HA 4.848 4.848 5.613 -0.765 RESID 36 (D): C 174.385 174.385 175.547 -1.162 RESID 36 (D): CA 51.294 51.294 51.633 -0.339 RESID 36 (D): CB 41.778 41.778 44.232 -2.454 RESID 36 (D): H 8.875 8.875 8.552 0.323 RESID 37 (V): N 127.159 127.159 120.010 7.149 RESID 37 (V): HA 4.959 4.959 4.980 -0.021 RESID 37 (V): C 175.046 175.046 175.725 -0.679 RESID 37 (V): CA 62.245 62.245 60.938 1.307 RESID 37 (V): CB 31.807 31.807 31.933 -0.126 RESID 37 (V): H 8.603 8.603 8.056 0.547 RESID 38 (W): N 124.161 124.161 126.509 -2.348 RESID 38 (W): HA 5.237 5.237 5.099 0.138 RESID 38 (W): C 171.995 171.995 173.588 -1.593 RESID 38 (W): CA 55.207 55.207 54.340 0.867 RESID 38 (W): CB 33.187 33.187 30.242 2.945 RESID 38 (W): H 8.562 8.562 8.529 0.033 RESID 39 (A): N 116.252 116.252 125.531 -9.279 RESID 39 (A): HA 3.678 3.678 4.433 -0.755 RESID 39 (A): C 178.664 178.664 175.797 2.867 RESID 39 (A): CA 51.466 51.466 50.600 0.866 RESID 39 (A): CB 22.341 22.341 21.417 0.924 RESID 39 (A): H 6.757 6.757 8.143 -1.386 RESID 40 (T): N 114.321 114.321 115.700 -1.379 RESID 40 (T): HA 3.907 3.907 4.582 -0.675 RESID 40 (T): C 175.885 175.885 175.025 0.860 RESID 40 (T): CA 65.447 65.447 62.860 2.587 RESID 40 (T): CB 70.106 70.106 69.628 0.478 RESID 40 (T): H 9.639 9.639 8.864 0.775 RESID 41 (W): N 114.483 114.483 120.180 -5.697 RESID 41 (W): HA 4.563 4.563 4.689 -0.126 RESID 41 (W): C 176.189 176.189 175.750 0.439 RESID 41 (W): CA 54.698 54.698 56.283 -1.585 RESID 41 (W): CB 29.977 29.977 28.102 1.875 RESID 41 (W): H 6.401 6.401 7.661 -1.260 RESID 42 (C): N 123.536 123.536 119.573 3.963 RESID 42 (C): HA 4.568 4.568 4.090 0.478 RESID 42 (C): C 175.726 175.726 175.953 -0.227 RESID 42 (C): CA 58.700 58.700 59.493 -0.793 RESID 42 (C): CB 27.121 27.121 29.334 -2.212 RESID 42 (C): H 6.883 6.883 7.424 -0.541 RESID 43 (G): N 120.977 120.977 108.058 12.919 RESID 43 (G): CA 49.204 49.204 45.259 3.945 RESID 43 (G): H 9.653 9.653 7.512 2.141 RESID 44 (P): HA 4.487 4.487 4.357 0.130 RESID 44 (P): C 179.956 179.956 178.421 1.535 RESID 44 (P): CA 65.642 65.642 65.213 0.429 RESID 44 (P): CB 32.578 32.578 31.249 1.329 RESID 45 (C): N 113.925 113.925 114.510 -0.585 RESID 45 (C): HA 4.313 4.313 4.191 0.122 RESID 45 (C): C 178.325 178.325 177.013 1.312 RESID 45 (C): CA 63.392 63.392 60.835 2.557 RESID 45 (C): CB 28.505 28.505 27.370 1.135 RESID 45 (C): H 7.676 7.676 7.714 -0.038 RESID 46 (R): N 120.336 120.336 120.163 0.173 RESID 46 (R): HA 4.069 4.069 4.228 -0.159 RESID 46 (R): C 180.446 180.446 177.966 2.480 RESID 46 (R): CA 59.785 59.785 57.972 1.813 RESID 46 (R): CB 29.868 29.868 29.882 -0.014 RESID 46 (R): H 8.109 8.109 8.196 -0.087 RESID 47 (G): N 105.408 105.408 106.691 -1.283 RESID 47 (G): C 175.258 175.258 175.044 0.214 RESID 47 (G): CA 46.594 46.594 45.740 0.854 RESID 47 (G): H 8.466 8.466 8.188 0.278 RESID 48 (E): N 116.343 116.343 120.363 -4.020 RESID 48 (E): HA 4.525 4.525 4.474 0.051 RESID 48 (E): C 176.535 176.535 177.888 -1.353 RESID 48 (E): CA 55.792 55.792 56.821 -1.029 RESID 48 (E): CB 30.982 30.982 29.990 0.992 RESID 48 (E): H 7.050 7.050 7.913 -0.863 RESID 49 (L): N 118.652 118.652 122.076 -3.424 RESID 49 (L): HA 4.152 4.152 4.150 0.002 RESID 49 (L): C 176.832 176.832 176.170 0.662 RESID 49 (L): CA 59.345 59.345 60.423 -1.078 RESID 49 (L): CB 38.496 38.496 39.391 -0.895 RESID 49 (L): H 7.385 7.385 7.678 -0.293 RESID 50 (P): HA 4.253 4.253 4.118 0.135 RESID 50 (P): C 179.744 179.744 178.135 1.609 RESID 50 (P): CA 66.559 66.559 66.174 0.385 RESID 50 (P): CB 30.762 30.762 30.921 -0.159 RESID 51 (A): N 120.418 120.418 119.224 1.194 RESID 51 (A): HA 4.145 4.145 4.218 -0.073 RESID 51 (A): C 180.329 180.329 179.764 0.565 RESID 51 (A): CA 54.434 54.434 54.617 -0.183 RESID 51 (A): CB 18.370 18.370 18.239 0.131 RESID 51 (A): H 7.731 7.731 7.986 -0.255 RESID 52 (L): N 121.506 121.506 118.966 2.540 RESID 52 (L): HA 3.988 3.988 3.875 0.113 RESID 52 (L): C 177.944 177.944 179.026 -1.082 RESID 52 (L): CA 58.327 58.327 57.576 0.751 RESID 52 (L): CB 42.382 42.382 41.419 0.963 RESID 52 (L): H 8.355 8.355 8.413 -0.058 RESID 53 (K): N 119.732 119.732 119.830 -0.098 RESID 53 (K): HA 3.903 3.903 3.922 -0.019 RESID 53 (K): C 179.030 179.030 178.836 0.194 RESID 53 (K): CA 59.846 59.846 59.849 -0.003 RESID 53 (K): CB 32.211 32.211 32.033 0.177 RESID 53 (K): H 8.148 8.148 7.570 0.578 RESID 54 (E): N 117.779 117.779 119.991 -2.212 RESID 54 (E): HA 4.059 4.059 3.970 0.089 RESID 54 (E): C 179.646 179.646 179.184 0.462 RESID 54 (E): CA 59.625 59.625 59.243 0.382 RESID 54 (E): CB 29.567 29.567 29.160 0.407 RESID 54 (E): H 7.585 7.585 7.925 -0.340 RESID 55 (L): N 120.581 120.581 119.925 0.656 RESID 55 (L): HA 4.193 4.193 4.066 0.127 RESID 55 (L): C 178.557 178.557 178.614 -0.057 RESID 55 (L): CA 58.235 58.235 57.586 0.649 RESID 55 (L): CB 43.011 43.011 41.484 1.527 RESID 55 (L): H 8.096 8.096 8.049 0.047 RESID 56 (E): N 118.023 118.023 119.487 -1.464 RESID 56 (E): HA 3.177 3.177 3.543 -0.366 RESID 56 (E): C 179.650 179.650 179.131 0.519 RESID 56 (E): CA 58.871 58.871 59.657 -0.786 RESID 56 (E): CB 26.985 26.985 29.490 -2.505 RESID 56 (E): H 8.181 8.181 8.211 -0.030 RESID 57 (E): N 117.828 117.828 116.704 1.124 RESID 57 (E): HA 4.104 4.104 4.130 -0.026 RESID 57 (E): C 179.700 179.700 178.119 1.581 RESID 57 (E): CA 59.027 59.027 57.793 1.234 RESID 57 (E): CB 29.665 29.665 29.730 -0.065 RESID 57 (E): H 7.762 7.762 8.206 -0.444 RESID 58 (K): N 120.896 120.896 118.024 2.872 RESID 58 (K): HA 3.979 3.979 3.966 0.013 RESID 58 (K): C 178.715 178.715 177.521 1.194 RESID 58 (K): CA 59.078 59.078 58.163 0.915 RESID 58 (K): CB 32.980 32.980 32.850 0.130 RESID 58 (K): H 8.410 8.410 7.613 0.797 RESID 59 (Y): N 113.713 113.713 115.370 -1.657 RESID 59 (Y): HA 4.312 4.312 4.651 -0.339 RESID 59 (Y): C 175.025 175.025 174.348 0.677 RESID 59 (Y): CA 58.973 58.973 56.497 2.476 RESID 59 (Y): CB 37.434 37.434 38.749 -1.315 RESID 59 (Y): H 8.102 8.102 7.808 0.294 RESID 60 (A): N 126.637 126.637 122.657 3.980 RESID 60 (A): HA 4.418 4.418 4.387 0.031 RESID 60 (A): C 179.208 179.208 177.646 1.562 RESID 60 (A): CA 54.534 54.534 53.516 1.018 RESID 60 (A): CB 18.589 18.589 19.297 -0.708 RESID 60 (A): H 7.201 7.201 7.524 -0.323 RESID 61 (G): N 111.816 111.816 109.882 1.934 RESID 61 (G): C 174.698 174.698 174.048 0.650 RESID 61 (G): CA 45.904 45.904 45.868 0.036 RESID 61 (G): H 9.184 9.184 8.784 0.400 RESID 62 (K): N 118.497 118.497 119.603 -1.106 RESID 62 (K): HA 4.879 4.879 4.575 0.304 RESID 62 (K): C 179.019 179.019 175.905 3.114 RESID 62 (K): CA 53.988 53.988 54.105 -0.117 RESID 62 (K): CB 33.840 33.840 34.291 -0.451 RESID 62 (K): H 8.019 8.019 7.712 0.307 RESID 63 (D): N 122.982 122.982 121.537 1.445 RESID 63 (D): HA 4.527 4.527 4.735 -0.208 RESID 63 (D): C 174.065 174.065 174.125 -0.060 RESID 63 (D): CA 55.055 55.055 54.363 0.692 RESID 63 (D): CB 38.582 38.582 40.016 -1.434 RESID 63 (D): H 8.709 8.709 8.581 0.128 RESID 64 (I): N 122.219 122.219 117.269 4.950 RESID 64 (I): HA 4.607 4.607 4.631 -0.024 RESID 64 (I): C 174.627 174.627 173.578 1.049 RESID 64 (I): CA 59.712 59.712 59.223 0.489 RESID 64 (I): CB 42.133 42.133 41.580 0.553 RESID 64 (I): H 8.678 8.678 6.983 1.695 RESID 65 (H): N 125.584 125.584 124.375 1.209 RESID 65 (H): HA 5.043 5.043 4.886 0.157 RESID 65 (H): C 174.153 174.153 173.699 0.454 RESID 65 (H): CA 54.959 54.959 54.078 0.881 RESID 65 (H): CB 34.156 34.156 31.809 2.347 RESID 65 (H): H 9.204 9.204 8.669 0.535 RESID 66 (F): N 123.244 123.244 124.977 -1.733 RESID 66 (F): HA 5.210 5.210 5.042 0.168 RESID 66 (F): C 175.463 175.463 174.984 0.479 RESID 66 (F): CA 58.088 58.088 57.971 0.117 RESID 66 (F): CB 39.637 39.637 38.977 0.660 RESID 66 (F): H 9.262 9.262 9.181 0.081 RESID 67 (V): N 126.201 126.201 126.350 -0.149 RESID 67 (V): HA 4.834 4.834 5.059 -0.225 RESID 67 (V): C 174.364 174.364 175.656 -1.292 RESID 67 (V): CA 60.724 60.724 60.705 0.019 RESID 67 (V): CB 34.893 34.893 33.406 1.487 RESID 67 (V): H 8.843 8.843 9.297 -0.454 RESID 68 (S): N 124.528 124.528 123.711 0.817 RESID 68 (S): HA 5.585 5.585 5.420 0.165 RESID 68 (S): C 172.858 172.858 172.999 -0.141 RESID 68 (S): CA 57.282 57.282 57.790 -0.508 RESID 68 (S): CB 65.032 65.032 63.980 1.052 RESID 68 (S): H 9.243 9.243 8.745 0.498 RESID 69 (L): N 126.695 126.695 126.146 0.549 RESID 69 (L): HA 4.517 4.517 5.702 -1.185 RESID 69 (L): C 174.652 174.652 175.044 -0.392 RESID 69 (L): CA 52.827 52.827 54.061 -1.234 RESID 69 (L): CB 43.895 43.895 46.498 -2.603 RESID 69 (L): H 9.360 9.360 9.096 0.264 RESID 70 (S): N 116.379 116.379 120.692 -4.313 RESID 70 (S): HA 4.905 4.905 5.208 -0.303 RESID 70 (S): C 176.307 176.307 175.128 1.179 RESID 70 (S): CA 55.213 55.213 55.647 -0.434 RESID 70 (S): CB 63.519 63.519 64.096 -0.576 RESID 70 (S): H 7.981 7.981 8.845 -0.864 RESID 71 (C): N 124.670 124.670 125.101 -0.431 RESID 71 (C): HA 4.958 4.958 4.582 0.376 RESID 71 (C): C 173.996 173.996 174.469 -0.473 RESID 71 (C): CA 55.483 55.483 57.082 -1.599 RESID 71 (C): CB 28.112 28.112 27.387 0.724 RESID 71 (C): H 8.609 8.609 9.025 -0.416 RESID 72 (D): N 122.398 122.398 124.085 -1.687 RESID 72 (D): HA 4.292 4.292 4.614 -0.322 RESID 72 (D): C 176.653 176.653 176.324 0.329 RESID 72 (D): CA 56.782 56.782 55.785 0.997 RESID 72 (D): CB 41.526 41.526 40.837 0.688 RESID 72 (D): H 8.557 8.557 7.605 0.952 RESID 73 (K): HA 4.065 4.065 4.259 -0.194 RESID 73 (K): C 176.545 176.545 175.892 0.653 RESID 73 (K): CA 58.458 58.458 57.843 0.615 RESID 73 (K): CB 32.641 32.641 32.993 -0.352 RESID 74 (N): N 117.616 117.616 118.454 -0.838 RESID 74 (N): HA 4.905 4.905 4.702 0.203 RESID 74 (N): C 174.894 174.894 175.434 -0.540 RESID 74 (N): CA 51.521 51.521 52.999 -1.478 RESID 74 (N): CB 38.109 38.109 38.058 0.051 RESID 74 (N): H 8.625 8.625 8.213 0.412 RESID 75 (K): N 126.797 126.797 125.348 1.449 RESID 75 (K): HA 3.423 3.423 3.880 -0.457 RESID 75 (K): C 178.058 178.058 177.656 0.402 RESID 75 (K): CA 60.173 60.173 59.506 0.667 RESID 75 (K): CB 33.291 33.291 32.495 0.796 RESID 75 (K): H 8.588 8.588 8.140 0.448 RESID 76 (K): N 117.875 117.875 120.417 -2.542 RESID 76 (K): HA 4.200 4.200 3.986 0.214 RESID 76 (K): C 178.791 178.791 178.531 0.260 RESID 76 (K): CA 58.608 58.608 59.871 -1.263 RESID 76 (K): CB 31.490 31.490 31.904 -0.414 RESID 76 (K): H 8.041 8.041 8.520 -0.479 RESID 77 (A): N 121.567 121.567 121.038 0.529 RESID 77 (A): HA 4.123 4.123 4.155 -0.032 RESID 77 (A): C 181.191 181.191 179.378 1.813 RESID 77 (A): CA 54.957 54.957 54.690 0.267 RESID 77 (A): CB 17.759 17.759 17.893 -0.134 RESID 77 (A): H 7.366 7.366 8.512 -1.146 RESID 78 (W): N 119.497 119.497 119.667 -0.170 RESID 78 (W): HA 4.077 4.077 4.259 -0.182 RESID 78 (W): C 175.942 175.942 177.199 -1.257 RESID 78 (W): CA 61.761 61.761 58.830 2.932 RESID 78 (W): CB 27.272 27.272 30.161 -2.889 RESID 78 (W): H 7.187 7.187 7.784 -0.597 RESID 79 (E): N 118.771 118.771 118.495 0.276 RESID 79 (E): HA 3.014 3.014 3.573 -0.559 RESID 79 (E): C 179.863 179.863 178.954 0.909 RESID 79 (E): CA 59.110 59.110 59.427 -0.317 RESID 79 (E): CB 30.220 30.220 28.431 1.789 RESID 79 (E): H 8.813 8.813 8.109 0.704 RESID 80 (N): N 115.964 115.964 118.157 -2.193 RESID 80 (N): HA 4.339 4.339 4.384 -0.045 RESID 80 (N): C 176.749 176.749 177.591 -0.842 RESID 80 (N): CA 56.035 56.035 55.806 0.229 RESID 80 (N): CB 38.489 38.489 37.946 0.543 RESID 80 (N): H 8.491 8.491 7.985 0.506 RESID 81 (M): N 119.670 119.670 120.196 -0.526 RESID 81 (M): HA 4.149 4.149 4.190 -0.041 RESID 81 (M): C 177.933 177.933 178.136 -0.203 RESID 81 (M): CA 60.276 60.276 58.870 1.406 RESID 81 (M): CB 32.518 32.518 32.867 -0.349 RESID 81 (M): H 7.667 7.667 7.525 0.142 RESID 82 (V): N 117.634 117.634 118.857 -1.223 RESID 82 (V): HA 3.303 3.303 3.543 -0.240 RESID 82 (V): C 179.005 179.005 177.445 1.560 RESID 82 (V): CA 67.037 67.037 66.157 0.880 RESID 82 (V): CB 31.765 31.765 31.029 0.736 RESID 82 (V): H 8.338 8.338 7.922 0.416 RESID 83 (T): N 110.519 110.519 116.286 -5.767 RESID 83 (T): HA 3.983 3.983 4.019 -0.036 RESID 83 (T): C 177.591 177.591 176.680 0.911 RESID 83 (T): CA 65.431 65.431 66.680 -1.249 RESID 83 (T): CB 69.156 69.156 68.459 0.697 RESID 83 (T): H 7.659 7.659 7.602 0.057 RESID 84 (K): N 123.927 123.927 119.666 4.261 RESID 84 (K): HA 4.069 4.069 4.226 -0.157 RESID 84 (K): C 178.582 178.582 178.151 0.431 RESID 84 (K): CA 59.877 59.877 57.508 2.369 RESID 84 (K): CB 32.323 32.323 32.236 0.087 RESID 84 (K): H 8.665 8.665 7.697 0.968 RESID 85 (D): N 116.280 116.280 117.678 -1.398 RESID 85 (D): HA 4.750 4.750 4.660 0.090 RESID 85 (D): C 175.086 175.086 176.088 -1.002 RESID 85 (D): CA 54.693 54.693 55.025 -0.332 RESID 85 (D): CB 39.685 39.685 41.817 -2.132 RESID 85 (D): H 8.179 8.179 8.198 -0.019 RESID 86 (Q): N 116.258 116.258 113.279 2.979 RESID 86 (Q): HA 3.908 3.908 3.819 0.089 RESID 86 (Q): C 175.659 175.659 175.653 0.006 RESID 86 (Q): CA 56.171 56.171 56.575 -0.404 RESID 86 (Q): CB 26.290 26.290 26.219 0.071 RESID 86 (Q): H 7.431 7.431 7.548 -0.117 RESID 87 (L): N 117.031 117.031 119.241 -2.210 RESID 87 (L): HA 4.090 4.090 4.058 0.032 RESID 87 (L): C 178.225 178.225 176.230 1.995 RESID 87 (L): CA 55.932 55.932 56.482 -0.550 RESID 87 (L): CB 41.202 41.202 41.661 -0.459 RESID 87 (L): H 7.736 7.736 7.266 0.470 RESID 88 (K): N 122.367 122.367 122.957 -0.590 RESID 88 (K): HA 4.636 4.636 4.427 0.209 RESID 88 (K): C 177.538 177.538 176.190 1.348 RESID 88 (K): CA 54.930 54.930 54.522 0.408 RESID 88 (K): CB 33.316 33.316 34.880 -1.564 RESID 88 (K): H 8.496 8.496 7.903 0.593 RESID 89 (G): N 108.452 108.452 107.740 0.712 RESID 89 (G): C 173.781 173.781 173.528 0.253 RESID 89 (G): CA 45.358 45.358 44.661 0.697 RESID 89 (G): H 8.497 8.497 8.143 0.354 RESID 90 (I): N 123.295 123.295 123.031 0.264 RESID 90 (I): HA 4.371 4.371 4.340 0.031 RESID 90 (I): C 175.606 175.606 174.280 1.326 RESID 90 (I): CA 62.001 62.001 59.371 2.630 RESID 90 (I): CB 38.036 38.036 37.265 0.771 RESID 90 (I): H 8.728 8.728 7.897 0.831 RESID 91 (Q): N 128.632 128.632 125.594 3.038 RESID 91 (Q): HA 4.766 4.766 4.768 -0.002 RESID 91 (Q): C 174.618 174.618 174.230 0.388 RESID 91 (Q): CA 54.850 54.850 53.699 1.151 RESID 91 (Q): CB 28.341 28.341 29.647 -1.306 RESID 91 (Q): H 8.762 8.762 9.454 -0.692 RESID 92 (L): N 120.830 120.830 125.228 -4.398 RESID 92 (L): HA 5.580 5.580 4.953 0.627 RESID 92 (L): C 176.828 176.828 176.151 0.677 RESID 92 (L): CA 52.801 52.801 54.159 -1.358 RESID 92 (L): CB 44.210 44.210 43.856 0.354 RESID 92 (L): H 9.011 9.011 9.221 -0.210 RESID 93 (H): N 121.481 121.481 123.774 -2.293 RESID 93 (H): HA 3.931 3.931 4.941 -1.010 RESID 93 (H): C 173.590 173.590 174.120 -0.530 RESID 93 (H): CA 56.583 56.583 55.215 1.368 RESID 93 (H): CB 32.250 32.250 32.679 -0.429 RESID 93 (H): H 8.038 8.038 9.170 -1.132 RESID 94 (M): N 121.881 121.881 126.493 -4.612 RESID 94 (M): HA 3.866 3.866 4.071 -0.205 RESID 94 (M): C 177.035 177.035 176.373 0.662 RESID 94 (M): CA 55.189 55.189 58.033 -2.844 RESID 94 (M): CB 33.993 33.993 33.424 0.569 RESID 94 (M): H 8.039 8.039 8.570 -0.531 RESID 95 (G): N 104.041 104.041 105.749 -1.708 RESID 95 (G): C 174.251 174.251 175.471 -1.220 RESID 95 (G): CA 46.580 46.580 46.757 -0.177 RESID 95 (G): H 5.666 5.666 7.648 -1.982 RESID 96 (T): N 114.114 114.114 118.954 -4.840 RESID 96 (T): HA 4.211 4.211 4.447 -0.236 RESID 96 (T): C 175.122 175.122 173.244 1.878 RESID 96 (T): CA 61.339 61.339 62.852 -1.513 RESID 96 (T): CB 68.615 68.615 69.982 -1.367 RESID 96 (T): H 8.517 8.517 7.898 0.619 RESID 97 (D): N 121.892 121.892 124.732 -2.840 RESID 97 (D): HA 4.585 4.585 4.823 -0.238 RESID 97 (D): C 178.241 178.241 175.439 2.802 RESID 97 (D): CA 55.800 55.800 53.103 2.697 RESID 97 (D): CB 43.129 43.129 40.412 2.717 RESID 97 (D): H 7.563 7.563 7.663 -0.100 RESID 98 (R): N 127.508 127.508 122.555 4.953 RESID 98 (R): HA 4.392 4.392 4.598 -0.206 RESID 98 (R): C 176.724 176.724 177.030 -0.306 RESID 98 (R): CA 55.939 55.939 55.465 0.474 RESID 98 (R): CB 30.291 30.291 28.225 2.066 RESID 98 (R): H 9.225 9.225 7.707 1.518 RESID 99 (T): N 116.384 116.384 119.771 -3.387 RESID 99 (T): HA 3.987 3.987 4.119 -0.132 RESID 99 (T): C 176.969 176.969 176.162 0.807 RESID 99 (T): CA 67.714 67.714 67.564 0.150 RESID 99 (T): CB 68.777 68.777 68.595 0.182 RESID 99 (T): H 8.382 8.382 7.871 0.511 RESID 100 (F): N 123.232 123.232 121.640 1.592 RESID 100 (F): HA 4.173 4.173 4.503 -0.330 RESID 100 (F): C 177.010 177.010 177.300 -0.290 RESID 100 (F): CA 61.923 61.923 61.270 0.653 RESID 100 (F): CB 40.762 40.762 38.753 2.009 RESID 100 (F): H 7.998 7.998 7.823 0.175 RESID 101 (M): N 115.968 115.968 119.667 -3.699 RESID 101 (M): HA 3.975 3.975 3.931 0.044 RESID 101 (M): C 178.763 178.763 177.718 1.045 RESID 101 (M): CA 58.552 58.552 59.285 -0.733 RESID 101 (M): CB 32.593 32.593 32.342 0.251 RESID 101 (M): H 7.828 7.828 8.153 -0.325 RESID 102 (D): N 117.553 117.553 119.391 -1.838 RESID 102 (D): HA 4.522 4.522 4.422 0.100 RESID 102 (D): C 179.503 179.503 178.899 0.604 RESID 102 (D): CA 56.890 56.890 57.639 -0.749 RESID 102 (D): CB 39.926 39.926 41.049 -1.123 RESID 102 (D): H 8.828 8.828 8.256 0.572 RESID 103 (A): N 122.984 122.984 121.602 1.382 RESID 103 (A): HA 3.986 3.986 4.155 -0.169 RESID 103 (A): C 178.782 178.782 179.303 -0.521 RESID 103 (A): CA 55.094 55.094 54.430 0.664 RESID 103 (A): CB 18.563 18.563 18.760 -0.197 RESID 103 (A): H 7.567 7.567 8.156 -0.589 RESID 104 (Y): N 112.159 112.159 114.398 -2.239 RESID 104 (Y): HA 4.224 4.224 4.527 -0.303 RESID 104 (Y): C 173.821 173.821 175.043 -1.222 RESID 104 (Y): CA 58.498 58.498 56.637 1.861 RESID 104 (Y): CB 38.393 38.393 39.265 -0.872 RESID 104 (Y): H 7.203 7.203 7.871 -0.668 RESID 105 (L): N 119.433 119.433 118.142 1.291 RESID 105 (L): HA 3.985 3.985 3.942 0.043 RESID 105 (L): C 176.721 176.721 176.311 0.410 RESID 105 (L): CA 55.785 55.785 56.012 -0.227 RESID 105 (L): CB 38.443 38.443 39.785 -1.342 RESID 105 (L): H 7.582 7.582 7.689 -0.107 RESID 106 (I): N 119.575 119.575 119.081 0.494 RESID 106 (I): HA 4.002 4.002 3.794 0.208 RESID 106 (I): C 175.459 175.459 174.795 0.664 RESID 106 (I): CA 62.043 62.043 62.393 -0.350 RESID 106 (I): CB 36.335 36.335 35.423 0.912 RESID 106 (I): H 8.774 8.774 7.799 0.975 RESID 107 (N): N 126.514 126.514 123.385 3.129 RESID 107 (N): HA 4.863 4.863 4.853 0.010 RESID 107 (N): C 174.584 174.584 175.902 -1.318 RESID 107 (N): CA 53.112 53.112 54.021 -0.909 RESID 107 (N): CB 38.977 38.977 40.668 -1.691 RESID 107 (N): H 8.364 8.364 8.351 0.013 RESID 108 (G): N 108.469 108.469 110.671 -2.202 RESID 108 (G): C 171.245 171.245 173.278 -2.033 RESID 108 (G): CA 45.269 45.269 44.969 0.300 RESID 108 (G): H 7.678 7.678 8.281 -0.603 RESID 109 (I): N 112.817 112.817 120.323 -7.506 RESID 109 (I): HA 4.406 4.406 4.596 -0.190 RESID 109 (I): C 173.498 173.498 174.583 -1.085 RESID 109 (I): CA 58.384 58.384 56.056 2.328 RESID 109 (I): CB 40.322 40.322 38.308 2.014 RESID 109 (I): H 7.868 7.868 7.452 0.416 RESID 110 (P): HA 4.742 4.742 4.605 0.137 RESID 110 (P): C 175.715 175.715 175.928 -0.213 RESID 110 (P): CA 62.277 62.277 62.525 -0.248 RESID 110 (P): CB 36.368 36.368 32.453 3.915 RESID 111 (R): N 122.358 122.358 120.304 2.054 RESID 111 (R): HA 4.469 4.469 4.238 0.231 RESID 111 (R): C 171.541 171.541 174.909 -3.368 RESID 111 (R): CA 54.356 54.356 53.969 0.387 RESID 111 (R): CB 33.430 33.430 33.165 0.265 RESID 111 (R): H 7.732 7.732 8.405 -0.673 RESID 112 (F): N 125.103 125.103 119.491 5.612 RESID 112 (F): HA 5.773 5.773 5.021 0.752 RESID 112 (F): C 175.097 175.097 174.525 0.572 RESID 112 (F): CA 55.791 55.791 55.894 -0.103 RESID 112 (F): CB 40.928 40.928 39.572 1.356 RESID 112 (F): H 8.929 8.929 7.518 1.411 RESID 113 (I): N 123.778 123.778 123.389 0.389 RESID 113 (I): HA 4.543 4.543 5.002 -0.459 RESID 113 (I): C 173.197 173.197 174.101 -0.904 RESID 113 (I): CA 60.286 60.286 59.840 0.446 RESID 113 (I): CB 44.246 44.246 42.370 1.876 RESID 113 (I): H 8.873 8.873 8.917 -0.044 RESID 114 (L): N 127.146 127.146 127.337 -0.191 RESID 114 (L): HA 6.014 6.014 5.381 0.633 RESID 114 (L): C 175.080 175.080 174.542 0.538 RESID 114 (L): CA 53.401 53.401 53.651 -0.250 RESID 114 (L): CB 47.370 47.370 46.343 1.027 RESID 114 (L): H 8.974 8.974 9.015 -0.041 RESID 115 (L): N 128.323 128.323 124.634 3.689 RESID 115 (L): HA 5.432 5.432 5.205 0.227 RESID 115 (L): C 176.660 176.660 175.617 1.043 RESID 115 (L): CA 53.077 53.077 53.747 -0.670 RESID 115 (L): CB 44.584 44.584 46.369 -1.785 RESID 115 (L): H 9.874 9.874 9.463 0.411 RESID 116 (D): N 119.834 119.834 121.619 -1.785 RESID 116 (D): HA 4.935 4.935 5.031 -0.096 RESID 116 (D): C 176.898 176.898 177.355 -0.457 RESID 116 (D): CA 52.305 52.305 53.177 -0.872 RESID 116 (D): CB 41.028 41.028 42.854 -1.826 RESID 116 (D): H 9.357 9.357 8.748 0.609 RESID 117 (R): N 113.356 113.356 120.901 -7.545 RESID 117 (R): HA 3.717 3.717 4.013 -0.296 RESID 117 (R): C 177.105 177.105 178.168 -1.063 RESID 117 (R): CA 58.185 58.185 59.465 -1.280 RESID 117 (R): CB 30.437 30.437 29.964 0.473 RESID 117 (R): H 7.697 7.697 8.196 -0.499 RESID 118 (D): N 117.226 117.226 116.085 1.141 RESID 118 (D): HA 4.895 4.895 4.554 0.341 RESID 118 (D): C 176.657 176.657 176.724 -0.067 RESID 118 (D): CA 53.517 53.517 54.908 -1.391 RESID 118 (D): CB 42.556 42.556 40.585 1.971 RESID 118 (D): H 8.456 8.456 8.471 -0.015 RESID 119 (G): N 109.074 109.074 107.069 2.005 RESID 119 (G): C 173.355 173.355 174.037 -0.682 RESID 119 (G): CA 46.256 46.256 45.319 0.937 RESID 119 (G): H 8.183 8.183 8.256 -0.073 RESID 120 (K): N 120.744 120.744 121.371 -0.627 RESID 120 (K): HA 4.533 4.533 4.580 -0.047 RESID 120 (K): C 177.229 177.229 176.261 0.968 RESID 120 (K): CA 55.287 55.287 54.926 0.361 RESID 120 (K): CB 32.581 32.581 32.900 -0.319 RESID 120 (K): H 8.449 8.449 7.443 1.006 RESID 121 (I): N 121.221 121.221 128.197 -6.976 RESID 121 (I): HA 3.886 3.886 3.986 -0.100 RESID 121 (I): C 177.819 177.819 176.577 1.242 RESID 121 (I): CA 63.915 63.915 63.277 0.638 RESID 121 (I): CB 39.390 39.390 37.196 2.194 RESID 121 (I): H 8.715 8.715 8.895 -0.180 RESID 122 (I): N 127.165 127.165 128.879 -1.714 RESID 122 (I): HA 4.341 4.341 4.255 0.086 RESID 122 (I): C 176.978 176.978 176.768 0.210 RESID 122 (I): CA 63.719 63.719 62.182 1.537 RESID 122 (I): CB 38.652 38.652 38.325 0.327 RESID 122 (I): H 8.974 8.974 8.626 0.348 RESID 123 (S): N 111.227 111.227 114.938 -3.711 RESID 123 (S): HA 4.738 4.738 4.744 -0.006 RESID 123 (S): C 174.184 174.184 173.973 0.211 RESID 123 (S): CA 57.383 57.383 57.027 0.356 RESID 123 (S): CB 65.326 65.326 64.988 0.338 RESID 123 (S): H 7.850 7.850 8.278 -0.428 RESID 124 (A): N 131.373 131.373 127.516 3.857 RESID 124 (A): HA 4.485 4.485 4.265 0.220 RESID 124 (A): C 175.147 175.147 176.369 -1.222 RESID 124 (A): CA 53.035 53.035 53.918 -0.883 RESID 124 (A): CB 18.662 18.662 19.069 -0.407 RESID 124 (A): H 9.384 9.384 8.710 0.674 RESID 125 (N): N 119.476 119.476 114.067 5.409 RESID 125 (N): HA 5.056 5.056 5.195 -0.139 RESID 125 (N): C 173.593 173.593 174.214 -0.621 RESID 125 (N): CA 52.352 52.352 52.310 0.042 RESID 125 (N): CB 38.304 38.304 39.968 -1.664 RESID 125 (N): H 8.191 8.191 7.785 0.406 RESID 126 (M): N 122.705 122.705 123.680 -0.975 RESID 126 (M): HA 4.585 4.585 4.540 0.045 RESID 126 (M): C 175.215 175.215 175.787 -0.572 RESID 126 (M): CA 53.849 53.849 58.625 -4.776 RESID 126 (M): CB 31.312 31.312 33.908 -2.596 RESID 126 (M): H 8.376 8.376 9.413 -1.037 RESID 127 (T): N 111.016 111.016 107.915 3.101 RESID 127 (T): HA 4.291 4.291 4.182 0.109 RESID 127 (T): C 174.574 174.574 173.350 1.224 RESID 127 (T): CA 62.085 62.085 61.669 0.416 RESID 127 (T): CB 69.733 69.733 70.618 -0.885 RESID 127 (T): H 7.714 7.714 8.133 -0.419 RESID 128 (R): N 118.722 118.722 120.160 -1.438 RESID 128 (R): HA 3.308 3.308 4.233 -0.925 RESID 128 (R): C 176.978 176.978 173.773 3.205 RESID 128 (R): CA 54.727 54.727 54.993 -0.266 RESID 128 (R): CB 29.598 29.598 32.193 -2.595 RESID 128 (R): H 8.658 8.658 7.334 1.324 RESID 129 (P): HA 3.933 3.933 4.561 -0.628 RESID 129 (P): C 175.794 175.794 177.221 -1.427 RESID 129 (P): CA 66.549 66.549 65.549 1.000 RESID 129 (P): CB 31.677 31.677 32.273 -0.596 RESID 130 (S): N 108.696 108.696 110.461 -1.765 RESID 130 (S): HA 3.988 3.988 4.528 -0.540 RESID 130 (S): C 174.445 174.445 173.037 1.408 RESID 130 (S): CA 58.911 58.911 57.023 1.888 RESID 130 (S): CB 62.680 62.680 62.875 -0.195 RESID 130 (S): H 8.375 8.375 8.145 0.230 RESID 131 (D): N 126.377 126.377 123.339 3.038 RESID 131 (D): HA 4.872 4.872 4.938 -0.066 RESID 131 (D): C 176.879 176.879 176.045 0.834 RESID 131 (D): CA 51.195 51.195 51.545 -0.350 RESID 131 (D): CB 42.816 42.816 43.187 -0.370 RESID 131 (D): H 7.514 7.514 7.730 -0.216 RESID 132 (P): HA 4.392 4.392 4.187 0.205 RESID 132 (P): C 178.097 178.097 178.528 -0.431 RESID 132 (P): CA 65.079 65.079 65.097 -0.018 RESID 132 (P): CB 32.409 32.409 32.133 0.277 RESID 133 (K): N 116.306 116.306 116.981 -0.675 RESID 133 (K): HA 3.958 3.958 4.207 -0.249 RESID 133 (K): C 179.532 179.532 179.079 0.453 RESID 133 (K): CA 58.521 58.521 59.258 -0.737 RESID 133 (K): CB 32.191 32.191 31.905 0.286 RESID 133 (K): H 8.842 8.842 8.468 0.374 RESID 134 (T): N 120.833 120.833 116.295 4.538 RESID 134 (T): HA 3.147 3.147 3.626 -0.479 RESID 134 (T): C 173.356 173.356 175.288 -1.932 RESID 134 (T): CA 66.383 66.383 65.909 0.474 RESID 134 (T): CB 66.847 66.847 68.201 -1.354 RESID 134 (T): H 8.292 8.292 7.308 0.984 RESID 135 (A): N 121.720 121.720 123.189 -1.469 RESID 135 (A): HA 3.583 3.583 3.916 -0.333 RESID 135 (A): C 178.902 178.902 180.133 -1.231 RESID 135 (A): CA 54.999 54.999 54.784 0.215 RESID 135 (A): CB 17.775 17.775 18.211 -0.436 RESID 135 (A): H 7.030 7.030 7.377 -0.347 RESID 136 (E): N 114.623 114.623 119.185 -4.562 RESID 136 (E): HA 3.922 3.922 3.874 0.048 RESID 136 (E): C 179.199 179.199 178.862 0.337 RESID 136 (E): CA 59.837 59.837 59.243 0.594 RESID 136 (E): CB 29.786 29.786 29.212 0.574 RESID 136 (E): H 7.216 7.216 8.456 -1.240 RESID 137 (K): N 120.789 120.789 119.180 1.609 RESID 137 (K): HA 4.204 4.204 3.983 0.221 RESID 137 (K): C 178.834 178.834 178.888 -0.054 RESID 137 (K): CA 57.343 57.343 58.638 -1.295 RESID 137 (K): CB 30.463 30.463 31.838 -1.375 RESID 137 (K): H 7.681 7.681 7.559 0.122 RESID 138 (F): N 118.373 118.373 116.996 1.377 RESID 138 (F): HA 4.033 4.033 3.910 0.123 RESID 138 (F): C 178.027 178.027 177.500 0.527 RESID 138 (F): CA 57.507 57.507 60.167 -2.660 RESID 138 (F): CB 35.889 35.889 37.344 -1.455 RESID 138 (F): H 8.059 8.059 7.341 0.718 RESID 139 (N): N 117.611 117.611 115.991 1.620 RESID 139 (N): HA 4.404 4.404 4.538 -0.134 RESID 139 (N): C 178.190 178.190 177.380 0.810 RESID 139 (N): CA 56.224 56.224 55.573 0.651 RESID 139 (N): CB 36.734 36.734 38.520 -1.786 RESID 139 (N): H 8.683 8.683 8.131 0.552 RESID 140 (E): N 121.432 121.432 122.839 -1.407 RESID 140 (E): HA 4.005 4.005 3.988 0.017 RESID 140 (E): C 179.751 179.751 178.639 1.112 RESID 140 (E): CA 59.310 59.310 59.769 -0.459 RESID 140 (E): CB 30.055 30.055 29.753 0.302 RESID 140 (E): H 7.868 7.868 8.292 -0.424 RESID 141 (L): N 119.968 119.968 115.944 4.024 RESID 141 (L): HA 4.016 4.016 4.207 -0.191 RESID 141 (L): C 179.293 179.293 178.360 0.933 RESID 141 (L): CA 57.436 57.436 56.812 0.624 RESID 141 (L): CB 41.183 41.183 41.544 -0.361 RESID 141 (L): H 8.303 8.303 7.617 0.686 RESID 142 (L): N 115.040 115.040 117.745 -2.705 RESID 142 (L): HA 4.384 4.384 4.327 0.057 RESID 142 (L): C 178.002 178.002 177.873 0.129 RESID 142 (L): CA 55.279 55.279 55.217 0.062 RESID 142 (L): CB 42.646 42.646 42.389 0.257 RESID 142 (L): H 8.230 8.230 7.595 0.635 RESID 143 (G): N 108.977 108.977 107.212 1.765 RESID 143 (G): C 175.216 175.216 174.511 0.705 RESID 143 (G): CA 46.741 46.741 45.675 1.066 RESID 143 (G): H 7.762 7.762 7.690 0.072 RESID 144 (L): N 119.660 119.660 119.421 0.239 RESID 144 (L): HA 4.488 4.488 4.859 -0.371 RESID 144 (L): C 177.375 177.375 176.158 1.217 RESID 144 (L): CA 54.525 54.525 53.989 0.536 RESID 144 (L): CB 42.773 42.773 42.998 -0.225 RESID 144 (L): H 8.241 8.241 8.321 -0.080 RESID 145 (E): N 119.959 119.959 120.824 -0.865 RESID 145 (E): HA 4.241 4.241 4.087 0.154 RESID 145 (E): C 177.075 177.075 176.742 0.333 RESID 145 (E): CA 56.799 56.799 56.956 -0.157 RESID 145 (E): CB 30.168 30.168 28.565 1.603 RESID 145 (E): H 8.410 8.410 8.098 0.312 RESID 146 (G): N 109.412 109.412 108.984 0.428 RESID 146 (G): C 174.276 174.276 174.105 0.171 RESID 146 (G): CA 45.445 45.445 45.395 0.050 RESID 146 (G): H 8.422 8.422 7.884 0.538 RESID 151 (H): HA 4.656 4.656 4.687 -0.031 RESID 151 (H): C 173.990 173.990 174.521 -0.531 RESID 151 (H): CA 56.044 56.044 55.722 0.322 RESID 151 (H): CB 30.076 30.076 28.467 1.609 N HA C CA CB H RESID 3 (L): ----- 0.518 2.118 -2.004 0.966 ----- RESID 4 (R): 4.023 -0.251 0.570 1.748 -1.402 0.282 RESID 5 (S): 3.098 0.045 0.334 -1.038 0.591 -0.264 RESID 6 (G): 2.350 ----- 1.177 0.285 ----- 0.832 RESID 7 (N): 1.945 0.457 0.117 -1.851 0.900 -0.295 RESID 8 (P): ----- -0.188 -0.940 -0.191 -0.324 ----- RESID 9 (S): 3.472 0.379 -0.532 -0.636 1.237 -0.309 RESID 10 (A): 0.937 0.170 0.074 -1.495 0.937 -0.835 RESID 11 (A): -2.967 -0.068 0.694 0.873 1.699 -0.058 RESID 12 (S): -0.992 0.252 0.222 -1.349 0.704 -0.453 RESID 13 (F): -2.256 0.061 -0.401 0.587 0.867 -0.624 RESID 14 (S): -2.757 0.128 -0.494 -0.192 0.318 -0.735 RESID 15 (Y): -2.088 0.267 -0.737 -0.174 0.797 -0.422 RESID 16 (P): ----- 0.297 0.062 -0.251 0.691 ----- RESID 17 (D): -5.812 0.753 2.671 -2.093 -1.296 -0.437 RESID 18 (I): -4.455 0.316 -0.309 -1.675 1.389 0.027 RESID 19 (N): 2.379 0.434 0.438 -1.153 0.654 -0.421 RESID 20 (G): 1.763 ----- 0.758 0.045 ----- 0.215 RESID 21 (K): 4.387 -0.267 1.136 1.471 -2.317 1.059 RESID 22 (T): -1.630 -0.221 0.256 0.846 0.646 -0.026 RESID 23 (V): 1.846 -0.045 -0.445 1.212 -0.168 0.116 RESID 24 (S): 0.961 0.402 1.857 -0.701 -0.367 -0.619 RESID 25 (L): 3.838 -0.197 2.628 2.525 -1.101 -0.691 RESID 26 (A): 0.747 -0.110 1.013 1.145 -1.343 0.772 RESID 27 (D): -1.292 0.000 0.021 0.076 -0.152 -0.267 RESID 28 (L): -0.086 -0.076 0.344 -0.085 -1.511 -0.341 RESID 29 (K): -1.461 0.001 0.806 1.761 -0.250 -0.252 RESID 30 (G): 0.884 ----- 0.261 -0.645 ----- 0.475 RESID 31 (K): -1.703 -0.516 -2.939 1.058 1.285 -0.025 RESID 32 (Y): -3.153 -0.307 -0.334 -0.016 0.091 -0.519 RESID 33 (I): -1.909 0.279 0.056 0.540 0.408 -0.424 RESID 34 (Y): 1.504 0.292 0.804 0.247 -1.133 -0.368 RESID 35 (I): -0.961 0.263 0.249 0.038 1.534 0.809 RESID 36 (D): -2.834 -0.765 -1.162 -0.339 -2.454 0.323 RESID 37 (V): 7.149 -0.021 -0.679 1.307 -0.126 0.547 RESID 38 (W): -2.348 0.138 -1.593 0.867 2.945 0.033 RESID 39 (A): -9.279 -0.755 2.867 0.866 0.924 -1.386 RESID 40 (T): -1.379 -0.675 0.860 2.587 0.478 0.775 RESID 41 (W): -5.697 -0.126 0.439 -1.585 1.875 -1.260 RESID 42 (C): 3.963 0.478 -0.227 -0.793 -2.212 -0.541 RESID 43 (G): 12.919 ----- ----- 3.945 ----- 2.141 RESID 44 (P): ----- 0.130 1.535 0.429 1.329 ----- RESID 45 (C): -0.585 0.122 1.312 2.557 1.135 -0.038 RESID 46 (R): 0.173 -0.159 2.480 1.813 -0.014 -0.087 RESID 47 (G): -1.283 ----- 0.214 0.854 ----- 0.278 RESID 48 (E): -4.020 0.051 -1.353 -1.029 0.992 -0.863 RESID 49 (L): -3.424 0.002 0.662 -1.078 -0.895 -0.293 RESID 50 (P): ----- 0.135 1.609 0.385 -0.159 ----- RESID 51 (A): 1.194 -0.073 0.565 -0.183 0.131 -0.255 RESID 52 (L): 2.540 0.113 -1.082 0.751 0.963 -0.058 RESID 53 (K): -0.098 -0.019 0.194 -0.003 0.177 0.578 RESID 54 (E): -2.212 0.089 0.462 0.382 0.407 -0.340 RESID 55 (L): 0.656 0.127 -0.057 0.649 1.527 0.047 RESID 56 (E): -1.464 -0.366 0.519 -0.786 -2.505 -0.030 RESID 57 (E): 1.124 -0.026 1.581 1.234 -0.065 -0.444 RESID 58 (K): 2.872 0.013 1.194 0.915 0.130 0.797 RESID 59 (Y): -1.657 -0.339 0.677 2.476 -1.315 0.294 RESID 60 (A): 3.980 0.031 1.562 1.018 -0.708 -0.323 RESID 61 (G): 1.934 ----- 0.650 0.036 ----- 0.400 RESID 62 (K): -1.106 0.304 3.114 -0.117 -0.451 0.307 RESID 63 (D): 1.445 -0.208 -0.060 0.692 -1.434 0.128 RESID 64 (I): 4.950 -0.024 1.049 0.489 0.553 1.695 RESID 65 (H): 1.209 0.157 0.454 0.881 2.347 0.535 RESID 66 (F): -1.733 0.168 0.479 0.117 0.660 0.081 RESID 67 (V): -0.149 -0.225 -1.292 0.019 1.487 -0.454 RESID 68 (S): 0.817 0.165 -0.141 -0.508 1.052 0.498 RESID 69 (L): 0.549 -1.185 -0.392 -1.234 -2.603 0.264 RESID 70 (S): -4.313 -0.303 1.179 -0.434 -0.576 -0.864 RESID 71 (C): -0.431 0.376 -0.473 -1.599 0.724 -0.416 RESID 72 (D): -1.687 -0.322 0.329 0.997 0.688 0.952 RESID 73 (K): ----- -0.194 0.653 0.615 -0.352 ----- RESID 74 (N): -0.838 0.203 -0.540 -1.478 0.051 0.412 RESID 75 (K): 1.449 -0.457 0.402 0.667 0.796 0.448 RESID 76 (K): -2.542 0.214 0.260 -1.263 -0.414 -0.479 RESID 77 (A): 0.529 -0.032 1.813 0.267 -0.134 -1.146 RESID 78 (W): -0.170 -0.182 -1.257 2.932 -2.889 -0.597 RESID 79 (E): 0.276 -0.559 0.909 -0.317 1.789 0.704 RESID 80 (N): -2.193 -0.045 -0.842 0.229 0.543 0.506 RESID 81 (M): -0.526 -0.041 -0.203 1.406 -0.349 0.142 RESID 82 (V): -1.223 -0.240 1.560 0.880 0.736 0.416 RESID 83 (T): -5.767 -0.036 0.911 -1.249 0.697 0.057 RESID 84 (K): 4.261 -0.157 0.431 2.369 0.087 0.968 RESID 85 (D): -1.398 0.090 -1.002 -0.332 -2.132 -0.019 RESID 86 (Q): 2.979 0.089 0.006 -0.404 0.071 -0.117 RESID 87 (L): -2.210 0.032 1.995 -0.550 -0.459 0.470 RESID 88 (K): -0.590 0.209 1.348 0.408 -1.564 0.593 RESID 89 (G): 0.712 ----- 0.253 0.697 ----- 0.354 RESID 90 (I): 0.264 0.031 1.326 2.630 0.771 0.831 RESID 91 (Q): 3.038 -0.002 0.388 1.151 -1.306 -0.692 RESID 92 (L): -4.398 0.627 0.677 -1.358 0.354 -0.210 RESID 93 (H): -2.293 -1.010 -0.530 1.368 -0.429 -1.132 RESID 94 (M): -4.612 -0.205 0.662 -2.844 0.569 -0.531 RESID 95 (G): -1.708 ----- -1.220 -0.177 ----- -1.982 RESID 96 (T): -4.840 -0.236 1.878 -1.513 -1.367 0.619 RESID 97 (D): -2.840 -0.238 2.802 2.697 2.717 -0.100 RESID 98 (R): 4.953 -0.206 -0.306 0.474 2.066 1.518 RESID 99 (T): -3.387 -0.132 0.807 0.150 0.182 0.511 RESID 100 (F): 1.592 -0.330 -0.290 0.653 2.009 0.175 RESID 101 (M): -3.699 0.044 1.045 -0.733 0.251 -0.325 RESID 102 (D): -1.838 0.100 0.604 -0.749 -1.123 0.572 RESID 103 (A): 1.382 -0.169 -0.521 0.664 -0.197 -0.589 RESID 104 (Y): -2.239 -0.303 -1.222 1.861 -0.872 -0.668 RESID 105 (L): 1.291 0.043 0.410 -0.227 -1.342 -0.107 RESID 106 (I): 0.494 0.208 0.664 -0.350 0.912 0.975 RESID 107 (N): 3.129 0.010 -1.318 -0.909 -1.691 0.013 RESID 108 (G): -2.202 ----- -2.033 0.300 ----- -0.603 RESID 109 (I): -7.506 -0.190 -1.085 2.328 2.014 0.416 RESID 110 (P): ----- 0.137 -0.213 -0.248 3.915 ----- RESID 111 (R): 2.054 0.231 -3.368 0.387 0.265 -0.673 RESID 112 (F): 5.612 0.752 0.572 -0.103 1.356 1.411 RESID 113 (I): 0.389 -0.459 -0.904 0.446 1.876 -0.044 RESID 114 (L): -0.191 0.633 0.538 -0.250 1.027 -0.041 RESID 115 (L): 3.689 0.227 1.043 -0.670 -1.785 0.411 RESID 116 (D): -1.785 -0.096 -0.457 -0.872 -1.826 0.609 RESID 117 (R): -7.545 -0.296 -1.063 -1.280 0.473 -0.499 RESID 118 (D): 1.141 0.341 -0.067 -1.391 1.971 -0.015 RESID 119 (G): 2.005 ----- -0.682 0.937 ----- -0.073 RESID 120 (K): -0.627 -0.047 0.968 0.361 -0.319 1.006 RESID 121 (I): -6.976 -0.100 1.242 0.638 2.194 -0.180 RESID 122 (I): -1.714 0.086 0.210 1.537 0.327 0.348 RESID 123 (S): -3.711 -0.006 0.211 0.356 0.338 -0.428 RESID 124 (A): 3.857 0.220 -1.222 -0.883 -0.407 0.674 RESID 125 (N): 5.409 -0.139 -0.621 0.042 -1.664 0.406 RESID 126 (M): -0.975 0.045 -0.572 -4.776 -2.596 -1.037 RESID 127 (T): 3.101 0.109 1.224 0.416 -0.885 -0.419 RESID 128 (R): -1.438 -0.925 3.205 -0.266 -2.595 1.324 RESID 129 (P): ----- -0.628 -1.427 1.000 -0.596 ----- RESID 130 (S): -1.765 -0.540 1.408 1.888 -0.195 0.230 RESID 131 (D): 3.038 -0.066 0.834 -0.350 -0.370 -0.216 RESID 132 (P): ----- 0.205 -0.431 -0.018 0.277 ----- RESID 133 (K): -0.675 -0.249 0.453 -0.737 0.286 0.374 RESID 134 (T): 4.538 -0.479 -1.932 0.474 -1.354 0.984 RESID 135 (A): -1.469 -0.333 -1.231 0.215 -0.436 -0.347 RESID 136 (E): -4.562 0.048 0.337 0.594 0.574 -1.240 RESID 137 (K): 1.609 0.221 -0.054 -1.295 -1.375 0.122 RESID 138 (F): 1.377 0.123 0.527 -2.660 -1.455 0.718 RESID 139 (N): 1.620 -0.134 0.810 0.651 -1.786 0.552 RESID 140 (E): -1.407 0.017 1.112 -0.459 0.302 -0.424 RESID 141 (L): 4.024 -0.191 0.933 0.624 -0.361 0.686 RESID 142 (L): -2.705 0.057 0.129 0.062 0.257 0.635 RESID 143 (G): 1.765 ----- 0.705 1.066 ----- 0.072 RESID 144 (L): 0.239 -0.371 1.217 0.536 -0.225 -0.080 RESID 145 (E): -0.865 0.154 0.333 -0.157 1.603 0.312 RESID 146 (G): 0.428 ----- 0.171 0.050 ----- 0.538 RESID 151 (H): ----- -0.031 -0.531 0.322 1.609 ----- DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 135 Average Difference: 0.169 +/- 3.161 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 158 Average Difference: -0.013 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.138 ppm Count: 144 Average Difference: -0.291 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.230 ppm Count: 146 Average Difference: -0.144 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 134 Average Difference: -0.071 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 135 Average Difference: -0.047 +/- 0.645 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.289 -0.168 RESID 2 (S): CA 57.293 57.293 58.666 -1.373 RESID 2 (S): CB 63.545 63.545 63.100 0.445 RESID 3 (L): HA 4.432 4.432 4.018 0.414 RESID 3 (L): C 177.383 177.383 174.885 2.498 RESID 3 (L): CA 55.575 55.575 55.466 0.109 RESID 3 (L): CB 42.584 42.584 41.027 1.557 RESID 4 (R): N 122.080 122.080 120.492 1.588 RESID 4 (R): HA 4.384 4.384 4.553 -0.169 RESID 4 (R): C 176.410 176.410 175.679 0.731 RESID 4 (R): CA 56.269 56.269 54.968 1.301 RESID 4 (R): CB 30.842 30.842 31.404 -0.562 RESID 4 (R): H 8.410 8.410 7.832 0.578 RESID 5 (S): N 117.023 117.023 116.157 0.866 RESID 5 (S): HA 4.423 4.423 4.210 0.213 RESID 5 (S): C 175.039 175.039 174.013 1.026 RESID 5 (S): CA 58.605 58.605 58.759 -0.154 RESID 5 (S): CB 64.044 64.044 62.291 1.753 RESID 5 (S): H 8.292 8.292 8.836 -0.544 RESID 6 (G): N 110.718 110.718 109.627 1.091 RESID 6 (G): C 173.654 173.654 172.725 0.929 RESID 6 (G): CA 45.273 45.273 45.003 0.270 RESID 6 (G): H 8.446 8.446 8.465 -0.019 RESID 7 (N): N 119.287 119.287 119.624 -0.337 RESID 7 (N): HA 5.024 5.024 5.076 -0.052 RESID 7 (N): C 173.672 173.672 173.769 -0.097 RESID 7 (N): CA 51.357 51.357 52.035 -0.678 RESID 7 (N): CB 38.927 38.927 40.871 -1.944 RESID 7 (N): H 8.273 8.273 8.297 -0.024 RESID 8 (P): HA 4.447 4.447 4.506 -0.059 RESID 8 (P): C 176.899 176.899 177.209 -0.310 RESID 8 (P): CA 63.429 63.429 64.177 -0.748 RESID 8 (P): CB 32.216 32.216 32.171 0.045 RESID 9 (S): N 115.642 115.642 112.282 3.360 RESID 9 (S): HA 4.415 4.415 4.672 -0.257 RESID 9 (S): C 174.714 174.714 174.245 0.469 RESID 9 (S): CA 58.488 58.488 59.062 -0.574 RESID 9 (S): CB 64.048 64.048 63.837 0.211 RESID 9 (S): H 8.336 8.336 8.555 -0.219 RESID 10 (A): N 126.808 126.808 123.524 3.284 RESID 10 (A): HA 4.262 4.262 4.959 -0.697 RESID 10 (A): C 177.233 177.233 175.501 1.732 RESID 10 (A): CA 53.230 53.230 52.084 1.146 RESID 10 (A): CB 19.187 19.187 19.206 -0.019 RESID 10 (A): H 8.137 8.137 7.220 0.917 RESID 11 (A): N 120.449 120.449 119.584 0.865 RESID 11 (A): HA 4.261 4.261 4.726 -0.465 RESID 11 (A): C 177.469 177.469 176.596 0.873 RESID 11 (A): CA 52.475 52.475 51.954 0.521 RESID 11 (A): CB 19.485 19.485 20.757 -1.272 RESID 11 (A): H 7.851 7.851 7.688 0.163 RESID 12 (S): N 114.186 114.186 116.756 -2.570 RESID 12 (S): HA 4.312 4.312 3.994 0.318 RESID 12 (S): C 173.593 173.593 174.181 -0.588 RESID 12 (S): CA 58.099 58.099 58.780 -0.681 RESID 12 (S): CB 63.320 63.320 62.212 1.108 RESID 12 (S): H 7.990 7.990 8.694 -0.704 RESID 13 (F): N 118.092 118.092 116.814 1.278 RESID 13 (F): HA 4.780 4.780 4.410 0.370 RESID 13 (F): C 174.220 174.220 174.319 -0.099 RESID 13 (F): CA 56.717 56.717 56.862 -0.145 RESID 13 (F): CB 41.151 41.151 39.417 1.734 RESID 13 (F): H 7.147 7.147 7.709 -0.562 RESID 14 (S): N 116.456 116.456 114.617 1.839 RESID 14 (S): HA 5.162 5.162 5.141 0.021 RESID 14 (S): C 172.626 172.626 172.759 -0.133 RESID 14 (S): CA 57.390 57.390 57.328 0.062 RESID 14 (S): CB 64.518 64.518 64.893 -0.375 RESID 14 (S): H 7.616 7.616 7.991 -0.375 RESID 15 (Y): N 122.384 122.384 123.930 -1.546 RESID 15 (Y): HA 5.206 5.206 4.867 0.339 RESID 15 (Y): C 172.543 172.543 172.949 -0.406 RESID 15 (Y): CA 55.946 55.946 56.179 -0.233 RESID 15 (Y): CB 43.227 43.227 41.724 1.503 RESID 15 (Y): H 8.558 8.558 9.131 -0.573 RESID 16 (P): HA 5.109 5.109 5.254 -0.145 RESID 16 (P): C 176.475 176.475 176.683 -0.208 RESID 16 (P): CA 61.981 61.981 61.930 0.051 RESID 16 (P): CB 32.662 32.662 32.549 0.113 RESID 17 (D): N 119.834 119.834 123.815 -3.981 RESID 17 (D): HA 5.739 5.739 5.154 0.585 RESID 17 (D): C 180.740 180.740 178.654 2.086 RESID 17 (D): CA 51.717 51.717 54.983 -3.266 RESID 17 (D): CB 42.561 42.561 42.449 0.112 RESID 17 (D): H 8.643 8.643 8.876 -0.233 RESID 18 (I): N 118.340 118.340 121.167 -2.827 RESID 18 (I): HA 4.451 4.451 3.689 0.762 RESID 18 (I): C 175.742 175.742 176.129 -0.387 RESID 18 (I): CA 61.894 61.894 64.662 -2.768 RESID 18 (I): CB 39.240 39.240 38.221 1.019 RESID 18 (I): H 8.450 8.450 7.989 0.461 RESID 19 (N): N 119.377 119.377 115.597 3.780 RESID 19 (N): HA 5.015 5.015 4.545 0.470 RESID 19 (N): C 175.892 175.892 175.995 -0.103 RESID 19 (N): CA 53.307 53.307 54.031 -0.724 RESID 19 (N): CB 39.825 39.825 38.441 1.384 RESID 19 (N): H 8.376 8.376 8.277 0.099 RESID 20 (G): N 109.535 109.535 108.063 1.472 RESID 20 (G): C 174.285 174.285 173.310 0.975 RESID 20 (G): CA 45.793 45.793 45.348 0.445 RESID 20 (G): H 8.539 8.539 8.497 0.042 RESID 21 (K): N 124.675 124.675 120.585 4.090 RESID 21 (K): HA 4.443 4.443 4.659 -0.216 RESID 21 (K): C 176.537 176.537 175.483 1.054 RESID 21 (K): CA 55.444 55.444 54.005 1.439 RESID 21 (K): CB 32.754 32.754 34.297 -1.544 RESID 21 (K): H 8.608 8.608 7.518 1.090 RESID 22 (T): N 120.666 120.666 123.110 -2.444 RESID 22 (T): HA 4.087 4.087 4.490 -0.403 RESID 22 (T): C 174.431 174.431 174.126 0.305 RESID 22 (T): CA 64.292 64.292 63.349 0.943 RESID 22 (T): CB 69.069 69.069 68.523 0.546 RESID 22 (T): H 8.595 8.595 8.655 -0.060 RESID 23 (V): N 131.207 131.207 128.329 2.878 RESID 23 (V): HA 4.192 4.192 4.391 -0.199 RESID 23 (V): C 174.244 174.244 174.584 -0.340 RESID 23 (V): CA 62.456 62.456 60.674 1.782 RESID 23 (V): CB 33.791 33.791 34.806 -1.015 RESID 23 (V): H 8.937 8.937 9.019 -0.082 RESID 24 (S): N 120.787 120.787 119.372 1.415 RESID 24 (S): HA 5.407 5.407 5.060 0.347 RESID 24 (S): C 176.169 176.169 175.102 1.067 RESID 24 (S): CA 55.135 55.135 56.352 -1.217 RESID 24 (S): CB 65.646 65.646 66.128 -0.482 RESID 24 (S): H 8.554 8.554 8.243 0.311 RESID 25 (L): N 124.332 124.332 122.190 2.142 RESID 25 (L): HA 3.687 3.687 3.849 -0.162 RESID 25 (L): C 179.364 179.364 177.088 2.276 RESID 25 (L): CA 58.217 58.217 55.562 2.655 RESID 25 (L): CB 40.538 40.538 41.497 -0.959 RESID 25 (L): H 7.811 7.811 8.623 -0.812 RESID 26 (A): N 119.799 119.799 117.784 2.015 RESID 26 (A): HA 3.993 3.993 3.994 -0.001 RESID 26 (A): C 179.719 179.719 177.475 2.244 RESID 26 (A): CA 54.663 54.663 53.895 0.768 RESID 26 (A): CB 18.323 18.323 18.323 0.000 RESID 26 (A): H 8.099 8.099 7.928 0.171 RESID 27 (D): N 116.553 116.553 118.428 -1.875 RESID 27 (D): HA 4.473 4.473 4.444 0.029 RESID 27 (D): C 176.915 176.915 177.527 -0.612 RESID 27 (D): CA 56.251 56.251 55.901 0.350 RESID 27 (D): CB 40.788 40.788 41.445 -0.657 RESID 27 (D): H 7.572 7.572 7.659 -0.087 RESID 28 (L): N 118.950 118.950 118.476 0.474 RESID 28 (L): HA 4.233 4.233 3.711 0.522 RESID 28 (L): C 175.542 175.542 176.610 -1.068 RESID 28 (L): CA 53.706 53.706 54.381 -0.675 RESID 28 (L): CB 41.049 41.049 42.038 -0.989 RESID 28 (L): H 7.363 7.363 7.125 0.238 RESID 29 (K): N 118.429 118.429 119.841 -1.412 RESID 29 (K): HA 4.352 4.352 4.073 0.279 RESID 29 (K): C 178.063 178.063 176.995 1.068 RESID 29 (K): CA 57.777 57.777 57.717 0.060 RESID 29 (K): CB 33.440 33.440 32.501 0.939 RESID 29 (K): H 6.780 6.780 7.269 -0.489 RESID 30 (G): N 112.426 112.426 115.187 -2.761 RESID 30 (G): C 173.801 173.801 173.464 0.337 RESID 30 (G): CA 44.611 44.611 45.006 -0.395 RESID 30 (G): H 9.398 9.398 9.235 0.163 RESID 31 (K): N 119.295 119.295 121.119 -1.824 RESID 31 (K): HA 4.152 4.152 4.644 -0.492 RESID 31 (K): C 173.862 173.862 176.484 -2.622 RESID 31 (K): CA 55.188 55.188 54.374 0.814 RESID 31 (K): CB 36.968 36.968 36.090 0.878 RESID 31 (K): H 7.496 7.496 7.442 0.054 RESID 32 (Y): N 116.984 116.984 118.999 -2.015 RESID 32 (Y): HA 4.157 4.157 4.523 -0.366 RESID 32 (Y): C 175.226 175.226 176.057 -0.831 RESID 32 (Y): CA 60.590 60.590 60.349 0.241 RESID 32 (Y): CB 39.121 39.121 39.159 -0.038 RESID 32 (Y): H 7.521 7.521 8.505 -0.984 RESID 33 (I): N 118.052 118.052 119.520 -1.468 RESID 33 (I): HA 4.907 4.907 4.723 0.184 RESID 33 (I): C 174.308 174.308 174.455 -0.147 RESID 33 (I): CA 60.702 60.702 60.464 0.238 RESID 33 (I): CB 41.616 41.616 41.351 0.265 RESID 33 (I): H 8.467 8.467 8.671 -0.204 RESID 34 (Y): N 130.242 130.242 128.801 1.441 RESID 34 (Y): HA 5.526 5.526 5.472 0.054 RESID 34 (Y): C 174.245 174.245 173.615 0.630 RESID 34 (Y): CA 56.158 56.158 55.782 0.376 RESID 34 (Y): CB 40.133 40.133 41.225 -1.092 RESID 34 (Y): H 8.905 8.905 9.626 -0.721 RESID 35 (I): N 128.697 128.697 130.298 -1.601 RESID 35 (I): HA 5.342 5.342 5.026 0.316 RESID 35 (I): C 174.520 174.520 174.400 0.120 RESID 35 (I): CA 59.749 59.749 59.989 -0.240 RESID 35 (I): CB 40.899 40.899 38.883 2.016 RESID 35 (I): H 9.445 9.445 8.604 0.841 RESID 36 (D): N 123.675 123.675 126.288 -2.613 RESID 36 (D): HA 4.848 4.848 5.518 -0.670 RESID 36 (D): C 174.385 174.385 175.562 -1.177 RESID 36 (D): CA 51.294 51.294 51.484 -0.190 RESID 36 (D): CB 41.778 41.778 44.082 -2.304 RESID 36 (D): H 8.875 8.875 8.408 0.467 RESID 37 (V): N 127.159 127.159 119.318 7.841 RESID 37 (V): HA 4.959 4.959 4.921 0.038 RESID 37 (V): C 175.046 175.046 176.016 -0.970 RESID 37 (V): CA 62.245 62.245 61.001 1.244 RESID 37 (V): CB 31.807 31.807 32.408 -0.601 RESID 37 (V): H 8.603 8.603 7.812 0.791 RESID 38 (W): N 124.161 124.161 125.176 -1.015 RESID 38 (W): HA 5.237 5.237 4.991 0.246 RESID 38 (W): C 171.995 171.995 173.553 -1.558 RESID 38 (W): CA 55.207 55.207 53.594 1.613 RESID 38 (W): CB 33.187 33.187 30.765 2.422 RESID 38 (W): H 8.562 8.562 8.522 0.040 RESID 39 (A): N 116.252 116.252 124.187 -7.935 RESID 39 (A): HA 3.678 3.678 3.967 -0.289 RESID 39 (A): C 178.664 178.664 175.563 3.101 RESID 39 (A): CA 51.466 51.466 50.039 1.427 RESID 39 (A): CB 22.341 22.341 21.339 1.002 RESID 39 (A): H 6.757 6.757 7.808 -1.051 RESID 40 (T): N 114.321 114.321 115.088 -0.767 RESID 40 (T): HA 3.907 3.907 4.375 -0.468 RESID 40 (T): C 175.885 175.885 175.533 0.352 RESID 40 (T): CA 65.447 65.447 63.854 1.593 RESID 40 (T): CB 70.106 70.106 69.041 1.065 RESID 40 (T): H 9.639 9.639 8.501 1.138 RESID 41 (W): N 114.483 114.483 121.098 -6.615 RESID 41 (W): HA 4.563 4.563 4.887 -0.324 RESID 41 (W): C 176.189 176.189 175.998 0.191 RESID 41 (W): CA 54.698 54.698 55.550 -0.851 RESID 41 (W): CB 29.977 29.977 28.233 1.744 RESID 41 (W): H 6.401 6.401 7.204 -0.803 RESID 42 (C): N 123.536 123.536 114.792 8.744 RESID 42 (C): HA 4.568 4.568 4.075 0.493 RESID 42 (C): C 175.726 175.726 176.337 -0.611 RESID 42 (C): CA 58.700 58.700 58.941 -0.240 RESID 42 (C): CB 27.121 27.121 27.749 -0.628 RESID 42 (C): H 6.883 6.883 6.946 -0.063 RESID 43 (G): N 120.977 120.977 110.898 10.079 RESID 43 (G): CA 49.204 49.204 47.270 1.934 RESID 43 (G): H 9.653 9.653 8.104 1.549 RESID 44 (P): HA 4.487 4.487 4.306 0.181 RESID 44 (P): C 179.956 179.956 178.193 1.763 RESID 44 (P): CA 65.642 65.642 64.969 0.673 RESID 44 (P): CB 32.578 32.578 31.553 1.025 RESID 45 (C): N 113.925 113.925 116.464 -2.539 RESID 45 (C): HA 4.313 4.313 4.265 0.048 RESID 45 (C): C 178.325 178.325 176.809 1.516 RESID 45 (C): CA 63.392 63.392 61.446 1.946 RESID 45 (C): CB 28.505 28.505 27.190 1.315 RESID 45 (C): H 7.676 7.676 8.091 -0.415 RESID 46 (R): N 120.336 120.336 121.382 -1.046 RESID 46 (R): HA 4.069 4.069 4.216 -0.147 RESID 46 (R): C 180.446 180.446 178.904 1.542 RESID 46 (R): CA 59.785 59.785 59.091 0.694 RESID 46 (R): CB 29.868 29.868 29.834 0.034 RESID 46 (R): H 8.109 8.109 8.152 -0.043 RESID 47 (G): N 105.408 105.408 107.189 -1.781 RESID 47 (G): C 175.258 175.258 175.124 0.134 RESID 47 (G): CA 46.594 46.594 46.478 0.116 RESID 47 (G): H 8.466 8.466 7.710 0.756 RESID 48 (E): N 116.343 116.343 119.926 -3.583 RESID 48 (E): HA 4.525 4.525 4.672 -0.147 RESID 48 (E): C 176.535 176.535 177.205 -0.670 RESID 48 (E): CA 55.792 55.792 54.786 1.006 RESID 48 (E): CB 30.982 30.982 29.595 1.387 RESID 48 (E): H 7.050 7.050 7.608 -0.558 RESID 49 (L): N 118.652 118.652 122.071 -3.419 RESID 49 (L): HA 4.152 4.152 4.200 -0.048 RESID 49 (L): C 176.832 176.832 176.205 0.627 RESID 49 (L): CA 59.345 59.345 60.850 -1.505 RESID 49 (L): CB 38.496 38.496 39.212 -0.716 RESID 49 (L): H 7.385 7.385 7.753 -0.368 RESID 50 (P): HA 4.253 4.253 4.089 0.164 RESID 50 (P): C 179.744 179.744 178.261 1.483 RESID 50 (P): CA 66.559 66.559 66.374 0.185 RESID 50 (P): CB 30.762 30.762 30.928 -0.166 RESID 51 (A): N 120.418 120.418 118.841 1.577 RESID 51 (A): HA 4.145 4.145 4.235 -0.090 RESID 51 (A): C 180.329 180.329 179.589 0.740 RESID 51 (A): CA 54.434 54.434 54.360 0.074 RESID 51 (A): CB 18.370 18.370 18.367 0.003 RESID 51 (A): H 7.731 7.731 7.912 -0.181 RESID 52 (L): N 121.506 121.506 120.240 1.266 RESID 52 (L): HA 3.988 3.988 3.913 0.075 RESID 52 (L): C 177.944 177.944 178.609 -0.665 RESID 52 (L): CA 58.327 58.327 57.982 0.345 RESID 52 (L): CB 42.382 42.382 42.014 0.368 RESID 52 (L): H 8.355 8.355 8.305 0.050 RESID 53 (K): N 119.732 119.732 118.569 1.163 RESID 53 (K): HA 3.903 3.903 3.945 -0.042 RESID 53 (K): C 179.030 179.030 179.064 -0.034 RESID 53 (K): CA 59.846 59.846 58.927 0.919 RESID 53 (K): CB 32.211 32.211 31.334 0.877 RESID 53 (K): H 8.148 8.148 8.304 -0.156 RESID 54 (E): N 117.779 117.779 119.926 -2.147 RESID 54 (E): HA 4.059 4.059 4.040 0.019 RESID 54 (E): C 179.646 179.646 179.063 0.583 RESID 54 (E): CA 59.625 59.625 59.770 -0.145 RESID 54 (E): CB 29.567 29.567 29.562 0.005 RESID 54 (E): H 7.585 7.585 7.967 -0.382 RESID 55 (L): N 120.581 120.581 120.434 0.147 RESID 55 (L): HA 4.193 4.193 4.192 0.001 RESID 55 (L): C 178.557 178.557 178.570 -0.013 RESID 55 (L): CA 58.235 58.235 57.962 0.274 RESID 55 (L): CB 43.011 43.011 41.789 1.222 RESID 55 (L): H 8.096 8.096 7.910 0.186 RESID 56 (E): N 118.023 118.023 119.741 -1.718 RESID 56 (E): HA 3.177 3.177 4.183 -1.006 RESID 56 (E): C 179.650 179.650 179.157 0.493 RESID 56 (E): CA 58.871 58.871 60.220 -1.349 RESID 56 (E): CB 26.985 26.985 29.705 -2.720 RESID 56 (E): H 8.181 8.181 8.604 -0.423 RESID 57 (E): N 117.828 117.828 117.531 0.297 RESID 57 (E): HA 4.104 4.104 4.157 -0.053 RESID 57 (E): C 179.700 179.700 178.809 0.891 RESID 57 (E): CA 59.027 59.027 58.423 0.604 RESID 57 (E): CB 29.665 29.665 29.749 -0.084 RESID 57 (E): H 7.762 7.762 8.394 -0.632 RESID 58 (K): N 120.896 120.896 117.576 3.320 RESID 58 (K): HA 3.979 3.979 4.091 -0.112 RESID 58 (K): C 178.715 178.715 178.656 0.059 RESID 58 (K): CA 59.078 59.078 59.267 -0.190 RESID 58 (K): CB 32.980 32.980 33.212 -0.233 RESID 58 (K): H 8.410 8.410 7.853 0.557 RESID 59 (Y): N 113.713 113.713 114.954 -1.241 RESID 59 (Y): HA 4.312 4.312 4.535 -0.223 RESID 59 (Y): C 175.025 175.025 174.793 0.232 RESID 59 (Y): CA 58.973 58.973 57.455 1.518 RESID 59 (Y): CB 37.434 37.434 38.145 -0.711 RESID 59 (Y): H 8.102 8.102 8.434 -0.332 RESID 60 (A): N 126.637 126.637 121.839 4.798 RESID 60 (A): HA 4.418 4.418 4.310 0.108 RESID 60 (A): C 179.208 179.208 177.378 1.830 RESID 60 (A): CA 54.534 54.534 52.838 1.696 RESID 60 (A): CB 18.589 18.589 19.503 -0.914 RESID 60 (A): H 7.201 7.201 7.406 -0.205 RESID 61 (G): N 111.816 111.816 108.137 3.679 RESID 61 (G): C 174.698 174.698 174.115 0.583 RESID 61 (G): CA 45.904 45.904 45.986 -0.083 RESID 61 (G): H 9.184 9.184 8.644 0.540 RESID 62 (K): N 118.497 118.497 119.617 -1.120 RESID 62 (K): HA 4.879 4.879 4.530 0.349 RESID 62 (K): C 179.019 179.019 175.909 3.110 RESID 62 (K): CA 53.988 53.988 53.826 0.162 RESID 62 (K): CB 33.840 33.840 33.785 0.055 RESID 62 (K): H 8.019 8.019 7.686 0.333 RESID 63 (D): N 122.982 122.982 121.290 1.692 RESID 63 (D): HA 4.527 4.527 4.842 -0.315 RESID 63 (D): C 174.065 174.065 174.600 -0.535 RESID 63 (D): CA 55.055 55.055 54.046 1.009 RESID 63 (D): CB 38.582 38.582 39.761 -1.179 RESID 63 (D): H 8.709 8.709 8.597 0.112 RESID 64 (I): N 122.219 122.219 111.153 11.066 RESID 64 (I): HA 4.607 4.607 5.100 -0.493 RESID 64 (I): C 174.627 174.627 174.126 0.501 RESID 64 (I): CA 59.712 59.712 58.657 1.055 RESID 64 (I): CB 42.133 42.133 42.586 -0.453 RESID 64 (I): H 8.678 8.678 6.913 1.765 RESID 65 (H): N 125.584 125.584 118.947 6.637 RESID 65 (H): HA 5.043 5.043 4.806 0.237 RESID 65 (H): C 174.153 174.153 174.045 0.108 RESID 65 (H): CA 54.959 54.959 54.620 0.339 RESID 65 (H): CB 34.156 34.156 32.600 1.556 RESID 65 (H): H 9.204 9.204 8.401 0.803 RESID 66 (F): N 123.244 123.244 124.740 -1.496 RESID 66 (F): HA 5.210 5.210 5.010 0.200 RESID 66 (F): C 175.463 175.463 175.170 0.293 RESID 66 (F): CA 58.088 58.088 56.732 1.356 RESID 66 (F): CB 39.637 39.637 38.804 0.833 RESID 66 (F): H 9.262 9.262 8.948 0.314 RESID 67 (V): N 126.201 126.201 125.879 0.322 RESID 67 (V): HA 4.834 4.834 4.987 -0.153 RESID 67 (V): C 174.364 174.364 175.464 -1.100 RESID 67 (V): CA 60.724 60.724 60.873 -0.150 RESID 67 (V): CB 34.893 34.893 33.769 1.124 RESID 67 (V): H 8.843 8.843 9.484 -0.641 RESID 68 (S): N 124.528 124.528 123.618 0.910 RESID 68 (S): HA 5.585 5.585 5.243 0.342 RESID 68 (S): C 172.858 172.858 173.432 -0.574 RESID 68 (S): CA 57.282 57.282 57.859 -0.577 RESID 68 (S): CB 65.032 65.032 63.349 1.683 RESID 68 (S): H 9.243 9.243 8.741 0.502 RESID 69 (L): N 126.695 126.695 126.288 0.407 RESID 69 (L): HA 4.517 4.517 5.500 -0.983 RESID 69 (L): C 174.652 174.652 176.604 -1.952 RESID 69 (L): CA 52.827 52.827 53.557 -0.730 RESID 69 (L): CB 43.895 43.895 44.729 -0.834 RESID 69 (L): H 9.360 9.360 9.133 0.227 RESID 70 (S): N 116.379 116.379 117.737 -1.358 RESID 70 (S): HA 4.905 4.905 5.146 -0.241 RESID 70 (S): C 176.307 176.307 174.835 1.472 RESID 70 (S): CA 55.213 55.213 55.918 -0.705 RESID 70 (S): CB 63.519 63.519 64.462 -0.943 RESID 70 (S): H 7.981 7.981 8.572 -0.592 RESID 71 (C): N 124.670 124.670 125.941 -1.271 RESID 71 (C): HA 4.958 4.958 4.641 0.317 RESID 71 (C): C 173.996 173.996 174.659 -0.663 RESID 71 (C): CA 55.483 55.483 55.810 -0.327 RESID 71 (C): CB 28.112 28.112 27.077 1.035 RESID 71 (C): H 8.609 8.609 8.987 -0.378 RESID 72 (D): N 122.398 122.398 123.861 -1.463 RESID 72 (D): HA 4.292 4.292 4.777 -0.485 RESID 72 (D): C 176.653 176.653 177.048 -0.395 RESID 72 (D): CA 56.782 56.782 55.653 1.129 RESID 72 (D): CB 41.526 41.526 41.549 -0.023 RESID 72 (D): H 8.557 8.557 7.435 1.122 RESID 73 (K): HA 4.065 4.065 4.116 -0.051 RESID 73 (K): C 176.545 176.545 176.324 0.221 RESID 73 (K): CA 58.458 58.458 58.333 0.125 RESID 73 (K): CB 32.641 32.641 32.719 -0.078 RESID 74 (N): N 117.616 117.616 118.612 -0.996 RESID 74 (N): HA 4.905 4.905 4.728 0.177 RESID 74 (N): C 174.894 174.894 175.586 -0.692 RESID 74 (N): CA 51.521 51.521 52.908 -1.387 RESID 74 (N): CB 38.109 38.109 37.519 0.590 RESID 74 (N): H 8.625 8.625 8.484 0.141 RESID 75 (K): N 126.797 126.797 124.536 2.261 RESID 75 (K): HA 3.423 3.423 3.691 -0.268 RESID 75 (K): C 178.058 178.058 177.709 0.349 RESID 75 (K): CA 60.173 60.173 59.932 0.241 RESID 75 (K): CB 33.291 33.291 32.414 0.877 RESID 75 (K): H 8.588 8.588 7.979 0.609 RESID 76 (K): N 117.875 117.875 120.055 -2.180 RESID 76 (K): HA 4.200 4.200 4.404 -0.204 RESID 76 (K): C 178.791 178.791 178.897 -0.106 RESID 76 (K): CA 58.608 58.608 59.306 -0.698 RESID 76 (K): CB 31.490 31.490 31.631 -0.141 RESID 76 (K): H 8.041 8.041 8.465 -0.424 RESID 77 (A): N 121.567 121.567 121.394 0.173 RESID 77 (A): HA 4.123 4.123 4.177 -0.054 RESID 77 (A): C 181.191 181.191 179.712 1.479 RESID 77 (A): CA 54.957 54.957 54.875 0.082 RESID 77 (A): CB 17.759 17.759 17.998 -0.239 RESID 77 (A): H 7.366 7.366 8.361 -0.995 RESID 78 (W): N 119.497 119.497 120.396 -0.899 RESID 78 (W): HA 4.077 4.077 4.201 -0.124 RESID 78 (W): C 175.942 175.942 177.028 -1.086 RESID 78 (W): CA 61.761 61.761 59.139 2.622 RESID 78 (W): CB 27.272 27.272 30.064 -2.792 RESID 78 (W): H 7.187 7.187 7.848 -0.661 RESID 79 (E): N 118.771 118.771 119.427 -0.656 RESID 79 (E): HA 3.014 3.014 3.477 -0.463 RESID 79 (E): C 179.863 179.863 178.421 1.442 RESID 79 (E): CA 59.110 59.110 59.560 -0.450 RESID 79 (E): CB 30.220 30.220 28.886 1.334 RESID 79 (E): H 8.813 8.813 8.802 0.011 RESID 80 (N): N 115.964 115.964 119.318 -3.354 RESID 80 (N): HA 4.339 4.339 4.379 -0.040 RESID 80 (N): C 176.749 176.749 177.609 -0.860 RESID 80 (N): CA 56.035 56.035 55.727 0.308 RESID 80 (N): CB 38.489 38.489 37.806 0.683 RESID 80 (N): H 8.491 8.491 7.896 0.595 RESID 81 (M): N 119.670 119.670 121.138 -1.468 RESID 81 (M): HA 4.149 4.149 4.146 0.003 RESID 81 (M): C 177.933 177.933 177.565 0.368 RESID 81 (M): CA 60.276 60.276 58.058 2.218 RESID 81 (M): CB 32.518 32.518 32.194 0.324 RESID 81 (M): H 7.667 7.667 7.507 0.160 RESID 82 (V): N 117.634 117.634 117.837 -0.203 RESID 82 (V): HA 3.303 3.303 3.453 -0.149 RESID 82 (V): C 179.005 179.005 177.169 1.836 RESID 82 (V): CA 67.037 67.037 66.094 0.943 RESID 82 (V): CB 31.765 31.765 31.412 0.353 RESID 82 (V): H 8.338 8.338 7.667 0.671 RESID 83 (T): N 110.519 110.519 115.231 -4.712 RESID 83 (T): HA 3.983 3.983 3.887 0.096 RESID 83 (T): C 177.591 177.591 176.302 1.289 RESID 83 (T): CA 65.431 65.431 66.511 -1.080 RESID 83 (T): CB 69.156 69.156 68.680 0.476 RESID 83 (T): H 7.659 7.659 7.422 0.237 RESID 84 (K): N 123.927 123.927 120.614 3.313 RESID 84 (K): HA 4.069 4.069 4.166 -0.097 RESID 84 (K): C 178.582 178.582 177.765 0.817 RESID 84 (K): CA 59.877 59.877 58.330 1.547 RESID 84 (K): CB 32.323 32.323 32.525 -0.202 RESID 84 (K): H 8.665 8.665 7.741 0.924 RESID 85 (D): N 116.280 116.280 117.205 -0.925 RESID 85 (D): HA 4.750 4.750 4.741 0.009 RESID 85 (D): C 175.086 175.086 175.418 -0.332 RESID 85 (D): CA 54.693 54.693 54.663 0.030 RESID 85 (D): CB 39.685 39.685 40.761 -1.076 RESID 85 (D): H 8.179 8.179 8.224 -0.045 RESID 86 (Q): N 116.258 116.258 113.331 2.927 RESID 86 (Q): HA 3.908 3.908 3.872 0.036 RESID 86 (Q): C 175.659 175.659 175.938 -0.279 RESID 86 (Q): CA 56.171 56.171 56.946 -0.775 RESID 86 (Q): CB 26.290 26.290 26.589 -0.299 RESID 86 (Q): H 7.431 7.431 7.499 -0.068 RESID 87 (L): N 117.031 117.031 119.886 -2.855 RESID 87 (L): HA 4.090 4.090 4.109 -0.019 RESID 87 (L): C 178.225 178.225 176.504 1.721 RESID 87 (L): CA 55.932 55.932 56.154 -0.223 RESID 87 (L): CB 41.202 41.202 41.690 -0.488 RESID 87 (L): H 7.736 7.736 7.493 0.243 RESID 88 (K): N 122.367 122.367 124.023 -1.656 RESID 88 (K): HA 4.636 4.636 4.437 0.199 RESID 88 (K): C 177.538 177.538 176.335 1.203 RESID 88 (K): CA 54.930 54.930 54.191 0.739 RESID 88 (K): CB 33.316 33.316 35.264 -1.948 RESID 88 (K): H 8.496 8.496 8.551 -0.055 RESID 89 (G): N 108.452 108.452 107.653 0.799 RESID 89 (G): C 173.781 173.781 173.565 0.216 RESID 89 (G): CA 45.358 45.358 44.631 0.727 RESID 89 (G): H 8.497 8.497 8.120 0.377 RESID 90 (I): N 123.295 123.295 123.363 -0.068 RESID 90 (I): HA 4.371 4.371 4.235 0.136 RESID 90 (I): C 175.606 175.606 174.482 1.124 RESID 90 (I): CA 62.001 62.001 59.543 2.458 RESID 90 (I): CB 38.036 38.036 36.605 1.431 RESID 90 (I): H 8.728 8.728 7.941 0.787 RESID 91 (Q): N 128.632 128.632 125.429 3.203 RESID 91 (Q): HA 4.766 4.766 4.828 -0.062 RESID 91 (Q): C 174.618 174.618 174.544 0.074 RESID 91 (Q): CA 54.850 54.850 53.830 1.020 RESID 91 (Q): CB 28.341 28.341 29.805 -1.464 RESID 91 (Q): H 8.762 8.762 9.520 -0.758 RESID 92 (L): N 120.830 120.830 125.004 -4.174 RESID 92 (L): HA 5.580 5.580 5.035 0.545 RESID 92 (L): C 176.828 176.828 175.926 0.902 RESID 92 (L): CA 52.801 52.801 53.842 -1.041 RESID 92 (L): CB 44.210 44.210 44.537 -0.327 RESID 92 (L): H 9.011 9.011 9.060 -0.049 RESID 93 (H): N 121.481 121.481 120.929 0.552 RESID 93 (H): HA 3.931 3.931 4.885 -0.954 RESID 93 (H): C 173.590 173.590 173.157 0.433 RESID 93 (H): CA 56.583 56.583 55.334 1.248 RESID 93 (H): CB 32.250 32.250 33.369 -1.119 RESID 93 (H): H 8.038 8.038 8.837 -0.799 RESID 94 (M): N 121.881 121.881 124.489 -2.608 RESID 94 (M): HA 3.866 3.866 3.772 0.094 RESID 94 (M): C 177.035 177.035 176.237 0.798 RESID 94 (M): CA 55.189 55.189 57.505 -2.316 RESID 94 (M): CB 33.993 33.993 33.592 0.401 RESID 94 (M): H 8.039 8.039 8.482 -0.443 RESID 95 (G): N 104.041 104.041 105.303 -1.262 RESID 95 (G): C 174.251 174.251 174.619 -0.368 RESID 95 (G): CA 46.580 46.580 45.594 0.986 RESID 95 (G): H 5.666 5.666 7.539 -1.873 RESID 96 (T): N 114.114 114.114 118.262 -4.148 RESID 96 (T): HA 4.211 4.211 4.472 -0.261 RESID 96 (T): C 175.122 175.122 174.703 0.419 RESID 96 (T): CA 61.339 61.339 62.915 -1.576 RESID 96 (T): CB 68.615 68.615 69.922 -1.307 RESID 96 (T): H 8.517 8.517 8.175 0.342 RESID 97 (D): N 121.892 121.892 123.353 -1.461 RESID 97 (D): HA 4.585 4.585 4.746 -0.161 RESID 97 (D): C 178.241 178.241 176.232 2.009 RESID 97 (D): CA 55.800 55.800 54.674 1.126 RESID 97 (D): CB 43.129 43.129 39.036 4.093 RESID 97 (D): H 7.563 7.563 8.475 -0.912 RESID 98 (R): N 127.508 127.508 119.053 8.455 RESID 98 (R): HA 4.392 4.392 4.183 0.209 RESID 98 (R): C 176.724 176.724 177.337 -0.613 RESID 98 (R): CA 55.939 55.939 58.081 -2.142 RESID 98 (R): CB 30.291 30.291 29.282 1.009 RESID 98 (R): H 9.225 9.225 7.896 1.329 RESID 99 (T): N 116.384 116.384 117.901 -1.517 RESID 99 (T): HA 3.987 3.987 4.068 -0.081 RESID 99 (T): C 176.969 176.969 176.085 0.884 RESID 99 (T): CA 67.714 67.714 66.255 1.459 RESID 99 (T): CB 68.777 68.777 68.384 0.393 RESID 99 (T): H 8.382 8.382 7.904 0.478 RESID 100 (F): N 123.232 123.232 123.091 0.141 RESID 100 (F): HA 4.173 4.173 4.304 -0.131 RESID 100 (F): C 177.010 177.010 176.327 0.683 RESID 100 (F): CA 61.923 61.923 61.826 0.097 RESID 100 (F): CB 40.762 40.762 39.367 1.395 RESID 100 (F): H 7.998 7.998 8.397 -0.399 RESID 101 (M): N 115.968 115.968 117.149 -1.181 RESID 101 (M): HA 3.975 3.975 3.978 -0.003 RESID 101 (M): C 178.763 178.763 178.349 0.414 RESID 101 (M): CA 58.552 58.552 57.330 1.222 RESID 101 (M): CB 32.593 32.593 31.052 1.541 RESID 101 (M): H 7.828 7.828 7.801 0.027 RESID 102 (D): N 117.553 117.553 120.103 -2.550 RESID 102 (D): HA 4.522 4.522 4.348 0.174 RESID 102 (D): C 179.503 179.503 178.822 0.681 RESID 102 (D): CA 56.890 56.890 57.831 -0.941 RESID 102 (D): CB 39.926 39.926 41.137 -1.211 RESID 102 (D): H 8.828 8.828 8.161 0.667 RESID 103 (A): N 122.984 122.984 120.148 2.836 RESID 103 (A): HA 3.986 3.986 4.088 -0.102 RESID 103 (A): C 178.782 178.782 177.395 1.387 RESID 103 (A): CA 55.094 55.094 53.563 1.531 RESID 103 (A): CB 18.563 18.563 18.658 -0.095 RESID 103 (A): H 7.567 7.567 7.837 -0.270 RESID 104 (Y): N 112.159 112.159 113.841 -1.682 RESID 104 (Y): HA 4.224 4.224 4.512 -0.288 RESID 104 (Y): C 173.821 173.821 174.658 -0.837 RESID 104 (Y): CA 58.498 58.498 56.833 1.665 RESID 104 (Y): CB 38.393 38.393 39.151 -0.758 RESID 104 (Y): H 7.203 7.203 7.356 -0.153 RESID 105 (L): N 119.433 119.433 116.867 2.566 RESID 105 (L): HA 3.985 3.985 3.941 0.044 RESID 105 (L): C 176.721 176.721 176.432 0.289 RESID 105 (L): CA 55.785 55.785 56.054 -0.269 RESID 105 (L): CB 38.443 38.443 39.061 -0.618 RESID 105 (L): H 7.582 7.582 7.860 -0.278 RESID 106 (I): N 119.575 119.575 119.531 0.044 RESID 106 (I): HA 4.002 4.002 3.910 0.092 RESID 106 (I): C 175.459 175.459 175.164 0.295 RESID 106 (I): CA 62.043 62.043 62.107 -0.064 RESID 106 (I): CB 36.335 36.335 35.472 0.863 RESID 106 (I): H 8.774 8.774 8.286 0.488 RESID 107 (N): N 126.514 126.514 124.614 1.900 RESID 107 (N): HA 4.863 4.863 4.760 0.103 RESID 107 (N): C 174.584 174.584 175.679 -1.095 RESID 107 (N): CA 53.112 53.112 54.723 -1.611 RESID 107 (N): CB 38.977 38.977 39.062 -0.085 RESID 107 (N): H 8.364 8.364 7.913 0.451 RESID 108 (G): N 108.469 108.469 108.285 0.184 RESID 108 (G): C 171.245 171.245 173.163 -1.918 RESID 108 (G): CA 45.269 45.269 44.389 0.880 RESID 108 (G): H 7.678 7.678 8.100 -0.422 RESID 109 (I): N 112.817 112.817 120.154 -7.337 RESID 109 (I): HA 4.406 4.406 4.510 -0.104 RESID 109 (I): C 173.498 173.498 174.406 -0.908 RESID 109 (I): CA 58.384 58.384 56.631 1.753 RESID 109 (I): CB 40.322 40.322 38.311 2.011 RESID 109 (I): H 7.868 7.868 8.127 -0.260 RESID 110 (P): HA 4.742 4.742 4.383 0.359 RESID 110 (P): C 175.715 175.715 175.480 0.235 RESID 110 (P): CA 62.277 62.277 61.984 0.293 RESID 110 (P): CB 36.368 36.368 32.787 3.581 RESID 111 (R): N 122.358 122.358 120.326 2.032 RESID 111 (R): HA 4.469 4.469 4.054 0.415 RESID 111 (R): C 171.541 171.541 174.413 -2.872 RESID 111 (R): CA 54.356 54.356 54.286 0.070 RESID 111 (R): CB 33.430 33.430 32.914 0.516 RESID 111 (R): H 7.732 7.732 8.227 -0.495 RESID 112 (F): N 125.103 125.103 119.399 5.704 RESID 112 (F): HA 5.773 5.773 4.937 0.836 RESID 112 (F): C 175.097 175.097 175.545 -0.448 RESID 112 (F): CA 55.791 55.791 56.761 -0.970 RESID 112 (F): CB 40.928 40.928 41.037 -0.109 RESID 112 (F): H 8.929 8.929 8.442 0.487 RESID 113 (I): N 123.778 123.778 122.362 1.416 RESID 113 (I): HA 4.543 4.543 5.016 -0.473 RESID 113 (I): C 173.197 173.197 174.175 -0.978 RESID 113 (I): CA 60.286 60.286 60.136 0.150 RESID 113 (I): CB 44.246 44.246 42.878 1.368 RESID 113 (I): H 8.873 8.873 8.910 -0.037 RESID 114 (L): N 127.146 127.146 126.483 0.663 RESID 114 (L): HA 6.014 6.014 5.593 0.421 RESID 114 (L): C 175.080 175.080 174.694 0.386 RESID 114 (L): CA 53.401 53.401 53.605 -0.204 RESID 114 (L): CB 47.370 47.370 46.653 0.717 RESID 114 (L): H 8.974 8.974 8.854 0.120 RESID 115 (L): N 128.323 128.323 124.458 3.865 RESID 115 (L): HA 5.432 5.432 5.319 0.113 RESID 115 (L): C 176.660 176.660 176.129 0.531 RESID 115 (L): CA 53.077 53.077 53.478 -0.401 RESID 115 (L): CB 44.584 44.584 46.394 -1.810 RESID 115 (L): H 9.874 9.874 9.471 0.403 RESID 116 (D): N 119.834 119.834 121.575 -1.741 RESID 116 (D): HA 4.935 4.935 5.052 -0.117 RESID 116 (D): C 176.898 176.898 177.257 -0.359 RESID 116 (D): CA 52.305 52.305 53.133 -0.828 RESID 116 (D): CB 41.028 41.028 41.582 -0.554 RESID 116 (D): H 9.357 9.357 9.021 0.336 RESID 117 (R): N 113.356 113.356 117.907 -4.551 RESID 117 (R): HA 3.717 3.717 4.124 -0.407 RESID 117 (R): C 177.105 177.105 178.181 -1.076 RESID 117 (R): CA 58.185 58.185 59.272 -1.087 RESID 117 (R): CB 30.437 30.437 29.887 0.551 RESID 117 (R): H 7.697 7.697 8.475 -0.778 RESID 118 (D): N 117.226 117.226 117.337 -0.111 RESID 118 (D): HA 4.895 4.895 4.539 0.356 RESID 118 (D): C 176.657 176.657 176.594 0.063 RESID 118 (D): CA 53.517 53.517 54.902 -1.385 RESID 118 (D): CB 42.556 42.556 41.299 1.257 RESID 118 (D): H 8.456 8.456 8.206 0.250 RESID 119 (G): N 109.074 109.074 107.014 2.060 RESID 119 (G): C 173.355 173.355 174.027 -0.672 RESID 119 (G): CA 46.256 46.256 45.193 1.063 RESID 119 (G): H 8.183 8.183 8.307 -0.124 RESID 120 (K): N 120.744 120.744 120.653 0.091 RESID 120 (K): HA 4.533 4.533 4.782 -0.249 RESID 120 (K): C 177.229 177.229 176.462 0.767 RESID 120 (K): CA 55.287 55.287 53.789 1.498 RESID 120 (K): CB 32.581 32.581 33.584 -1.003 RESID 120 (K): H 8.449 8.449 8.214 0.235 RESID 121 (I): N 121.221 121.221 127.851 -6.630 RESID 121 (I): HA 3.886 3.886 4.014 -0.128 RESID 121 (I): C 177.819 177.819 176.554 1.265 RESID 121 (I): CA 63.915 63.915 63.414 0.501 RESID 121 (I): CB 39.390 39.390 37.140 2.250 RESID 121 (I): H 8.715 8.715 9.042 -0.327 RESID 122 (I): N 127.165 127.165 127.606 -0.441 RESID 122 (I): HA 4.341 4.341 4.175 0.166 RESID 122 (I): C 176.978 176.978 176.616 0.362 RESID 122 (I): CA 63.719 63.719 61.956 1.763 RESID 122 (I): CB 38.652 38.652 38.521 0.131 RESID 122 (I): H 8.974 8.974 8.762 0.212 RESID 123 (S): N 111.227 111.227 115.679 -4.452 RESID 123 (S): HA 4.738 4.738 4.738 -0.000 RESID 123 (S): C 174.184 174.184 173.905 0.279 RESID 123 (S): CA 57.383 57.383 56.939 0.444 RESID 123 (S): CB 65.326 65.326 64.868 0.458 RESID 123 (S): H 7.850 7.850 8.302 -0.452 RESID 124 (A): N 131.373 131.373 128.540 2.833 RESID 124 (A): HA 4.485 4.485 4.206 0.279 RESID 124 (A): C 175.147 175.147 176.407 -1.260 RESID 124 (A): CA 53.035 53.035 54.076 -1.041 RESID 124 (A): CB 18.662 18.662 19.238 -0.576 RESID 124 (A): H 9.384 9.384 8.947 0.437 RESID 125 (N): N 119.476 119.476 114.348 5.128 RESID 125 (N): HA 5.056 5.056 5.455 -0.399 RESID 125 (N): C 173.593 173.593 174.425 -0.832 RESID 125 (N): CA 52.352 52.352 52.387 -0.035 RESID 125 (N): CB 38.304 38.304 39.588 -1.284 RESID 125 (N): H 8.191 8.191 7.909 0.282 RESID 126 (M): N 122.705 122.705 125.096 -2.391 RESID 126 (M): HA 4.585 4.585 4.943 -0.358 RESID 126 (M): C 175.215 175.215 175.346 -0.131 RESID 126 (M): CA 53.849 53.849 53.782 0.067 RESID 126 (M): CB 31.312 31.312 34.943 -3.631 RESID 126 (M): H 8.376 8.376 9.215 -0.839 RESID 127 (T): N 111.016 111.016 113.599 -2.583 RESID 127 (T): HA 4.291 4.291 4.398 -0.107 RESID 127 (T): C 174.574 174.574 172.968 1.606 RESID 127 (T): CA 62.085 62.085 60.297 1.788 RESID 127 (T): CB 69.733 69.733 70.858 -1.125 RESID 127 (T): H 7.714 7.714 8.367 -0.653 RESID 128 (R): N 118.722 118.722 125.601 -6.879 RESID 128 (R): HA 3.308 3.308 2.892 0.416 RESID 128 (R): C 176.978 176.978 176.108 0.870 RESID 128 (R): CA 54.727 54.727 56.904 -2.177 RESID 128 (R): CB 29.598 29.598 29.629 -0.031 RESID 128 (R): H 8.658 8.658 7.718 0.940 RESID 129 (P): HA 3.933 3.933 4.079 -0.146 RESID 129 (P): C 175.794 175.794 177.076 -1.282 RESID 129 (P): CA 66.549 66.549 65.374 1.175 RESID 129 (P): CB 31.677 31.677 31.552 0.124 RESID 130 (S): N 108.696 108.696 109.460 -0.764 RESID 130 (S): HA 3.988 3.988 4.283 -0.295 RESID 130 (S): C 174.445 174.445 174.404 0.041 RESID 130 (S): CA 58.911 58.911 58.714 0.197 RESID 130 (S): CB 62.680 62.680 62.975 -0.295 RESID 130 (S): H 8.375 8.375 8.112 0.263 RESID 131 (D): N 126.377 126.377 123.945 2.432 RESID 131 (D): HA 4.872 4.872 4.874 -0.002 RESID 131 (D): C 176.879 176.879 175.456 1.423 RESID 131 (D): CA 51.195 51.195 51.191 0.003 RESID 131 (D): CB 42.816 42.816 42.397 0.419 RESID 131 (D): H 7.514 7.514 7.799 -0.285 RESID 132 (P): HA 4.392 4.392 4.251 0.141 RESID 132 (P): C 178.097 178.097 177.553 0.544 RESID 132 (P): CA 65.079 65.079 64.585 0.494 RESID 132 (P): CB 32.409 32.409 32.006 0.403 RESID 133 (K): N 116.306 116.306 117.706 -1.400 RESID 133 (K): HA 3.958 3.958 4.287 -0.329 RESID 133 (K): C 179.532 179.532 179.075 0.457 RESID 133 (K): CA 58.521 58.521 58.588 -0.067 RESID 133 (K): CB 32.191 32.191 31.309 0.882 RESID 133 (K): H 8.842 8.842 7.689 1.153 RESID 134 (T): N 120.833 120.833 115.805 5.028 RESID 134 (T): HA 3.147 3.147 3.681 -0.534 RESID 134 (T): C 173.356 173.356 174.812 -1.456 RESID 134 (T): CA 66.383 66.383 65.234 1.149 RESID 134 (T): CB 66.847 66.847 68.354 -1.507 RESID 134 (T): H 8.292 8.292 8.493 -0.201 RESID 135 (A): N 121.720 121.720 123.168 -1.448 RESID 135 (A): HA 3.583 3.583 3.518 0.065 RESID 135 (A): C 178.902 178.902 178.732 0.170 RESID 135 (A): CA 54.999 54.999 55.053 -0.054 RESID 135 (A): CB 17.775 17.775 18.288 -0.513 RESID 135 (A): H 7.030 7.030 7.221 -0.191 RESID 136 (E): N 114.623 114.623 118.107 -3.484 RESID 136 (E): HA 3.922 3.922 4.226 -0.304 RESID 136 (E): C 179.199 179.199 178.960 0.239 RESID 136 (E): CA 59.837 59.837 58.728 1.109 RESID 136 (E): CB 29.786 29.786 29.057 0.729 RESID 136 (E): H 7.216 7.216 8.432 -1.216 RESID 137 (K): N 120.789 120.789 120.705 0.084 RESID 137 (K): HA 4.204 4.204 4.185 0.019 RESID 137 (K): C 178.834 178.834 178.666 0.168 RESID 137 (K): CA 57.343 57.343 59.069 -1.726 RESID 137 (K): CB 30.463 30.463 32.096 -1.633 RESID 137 (K): H 7.681 7.681 7.144 0.537 RESID 138 (F): N 118.373 118.373 118.490 -0.117 RESID 138 (F): HA 4.033 4.033 3.992 0.041 RESID 138 (F): C 178.027 178.027 178.247 -0.220 RESID 138 (F): CA 57.507 57.507 60.345 -2.838 RESID 138 (F): CB 35.889 35.889 37.581 -1.692 RESID 138 (F): H 8.059 8.059 7.703 0.356 RESID 139 (N): N 117.611 117.611 117.086 0.525 RESID 139 (N): HA 4.404 4.404 4.472 -0.068 RESID 139 (N): C 178.190 178.190 177.780 0.410 RESID 139 (N): CA 56.224 56.224 56.088 0.136 RESID 139 (N): CB 36.734 36.734 37.885 -1.151 RESID 139 (N): H 8.683 8.683 8.081 0.602 RESID 140 (E): N 121.432 121.432 121.129 0.303 RESID 140 (E): HA 4.005 4.005 4.030 -0.025 RESID 140 (E): C 179.751 179.751 179.599 0.152 RESID 140 (E): CA 59.310 59.310 59.541 -0.231 RESID 140 (E): CB 30.055 30.055 29.763 0.292 RESID 140 (E): H 7.868 7.868 8.330 -0.462 RESID 141 (L): N 119.968 119.968 117.181 2.787 RESID 141 (L): HA 4.016 4.016 4.173 -0.157 RESID 141 (L): C 179.293 179.293 178.367 0.926 RESID 141 (L): CA 57.436 57.436 57.615 -0.179 RESID 141 (L): CB 41.183 41.183 40.849 0.334 RESID 141 (L): H 8.303 8.303 8.536 -0.233 RESID 142 (L): N 115.040 115.040 117.976 -2.936 RESID 142 (L): HA 4.384 4.384 4.274 0.110 RESID 142 (L): C 178.002 178.002 177.949 0.053 RESID 142 (L): CA 55.279 55.279 55.832 -0.553 RESID 142 (L): CB 42.646 42.646 41.094 1.552 RESID 142 (L): H 8.230 8.230 7.733 0.497 RESID 143 (G): N 108.977 108.977 106.872 2.105 RESID 143 (G): C 175.216 175.216 174.753 0.463 RESID 143 (G): CA 46.741 46.741 45.574 1.167 RESID 143 (G): H 7.762 7.762 7.801 -0.039 RESID 144 (L): N 119.660 119.660 119.370 0.290 RESID 144 (L): HA 4.488 4.488 4.529 -0.041 RESID 144 (L): C 177.375 177.375 176.920 0.455 RESID 144 (L): CA 54.525 54.525 56.999 -2.474 RESID 144 (L): CB 42.773 42.773 42.953 -0.180 RESID 144 (L): H 8.241 8.241 8.557 -0.316 RESID 145 (E): N 119.959 119.959 117.844 2.115 RESID 145 (E): HA 4.241 4.241 4.375 -0.134 RESID 145 (E): C 177.075 177.075 175.897 1.178 RESID 145 (E): CA 56.799 56.799 55.735 1.064 RESID 145 (E): CB 30.168 30.168 31.308 -1.140 RESID 145 (E): H 8.410 8.410 7.380 1.030 RESID 146 (G): N 109.412 109.412 106.797 2.615 RESID 146 (G): C 174.276 174.276 173.686 0.590 RESID 146 (G): CA 45.445 45.445 44.494 0.951 RESID 146 (G): H 8.422 8.422 8.473 -0.051 RESID 151 (H): HA 4.656 4.656 4.701 -0.045 RESID 151 (H): C 173.990 173.990 174.065 -0.075 RESID 151 (H): CA 56.044 56.044 56.888 -0.844 RESID 151 (H): CB 30.076 30.076 31.939 -1.863 N HA C CA CB H RESID 3 (L): ----- 0.414 2.498 0.109 1.557 ----- RESID 4 (R): 1.588 -0.169 0.731 1.301 -0.562 0.578 RESID 5 (S): 0.866 0.213 1.026 -0.154 1.753 -0.544 RESID 6 (G): 1.091 ----- 0.929 0.270 ----- -0.019 RESID 7 (N): -0.337 -0.052 -0.097 -0.678 -1.944 -0.024 RESID 8 (P): ----- -0.059 -0.310 -0.748 0.045 ----- RESID 9 (S): 3.360 -0.257 0.469 -0.574 0.211 -0.219 RESID 10 (A): 3.284 -0.697 1.732 1.146 -0.019 0.917 RESID 11 (A): 0.865 -0.465 0.873 0.521 -1.272 0.163 RESID 12 (S): -2.570 0.318 -0.588 -0.681 1.108 -0.704 RESID 13 (F): 1.278 0.370 -0.099 -0.145 1.734 -0.562 RESID 14 (S): 1.839 0.021 -0.133 0.062 -0.375 -0.375 RESID 15 (Y): -1.546 0.339 -0.406 -0.233 1.503 -0.573 RESID 16 (P): ----- -0.145 -0.208 0.051 0.113 ----- RESID 17 (D): -3.981 0.585 2.086 -3.266 0.112 -0.233 RESID 18 (I): -2.827 0.762 -0.387 -2.768 1.019 0.461 RESID 19 (N): 3.780 0.470 -0.103 -0.724 1.384 0.099 RESID 20 (G): 1.472 ----- 0.975 0.445 ----- 0.042 RESID 21 (K): 4.090 -0.216 1.054 1.439 -1.544 1.090 RESID 22 (T): -2.444 -0.403 0.305 0.943 0.546 -0.060 RESID 23 (V): 2.878 -0.199 -0.340 1.782 -1.015 -0.082 RESID 24 (S): 1.415 0.347 1.067 -1.217 -0.482 0.311 RESID 25 (L): 2.142 -0.162 2.276 2.655 -0.959 -0.812 RESID 26 (A): 2.015 -0.001 2.244 0.768 0.000 0.171 RESID 27 (D): -1.875 0.029 -0.612 0.350 -0.657 -0.087 RESID 28 (L): 0.474 0.522 -1.068 -0.675 -0.989 0.238 RESID 29 (K): -1.412 0.279 1.068 0.060 0.939 -0.489 RESID 30 (G): -2.761 ----- 0.337 -0.395 ----- 0.163 RESID 31 (K): -1.824 -0.492 -2.622 0.814 0.878 0.054 RESID 32 (Y): -2.015 -0.366 -0.831 0.241 -0.038 -0.984 RESID 33 (I): -1.468 0.184 -0.147 0.238 0.265 -0.204 RESID 34 (Y): 1.441 0.054 0.630 0.376 -1.092 -0.721 RESID 35 (I): -1.601 0.316 0.120 -0.240 2.016 0.841 RESID 36 (D): -2.613 -0.670 -1.177 -0.190 -2.304 0.467 RESID 37 (V): 7.841 0.038 -0.970 1.244 -0.601 0.791 RESID 38 (W): -1.015 0.246 -1.558 1.613 2.422 0.040 RESID 39 (A): -7.935 -0.289 3.101 1.427 1.002 -1.051 RESID 40 (T): -0.767 -0.468 0.352 1.593 1.065 1.138 RESID 41 (W): -6.615 -0.324 0.191 -0.851 1.744 -0.803 RESID 42 (C): 8.744 0.493 -0.611 -0.240 -0.628 -0.063 RESID 43 (G): 10.079 ----- ----- 1.934 ----- 1.549 RESID 44 (P): ----- 0.181 1.763 0.673 1.025 ----- RESID 45 (C): -2.539 0.048 1.516 1.946 1.315 -0.415 RESID 46 (R): -1.046 -0.147 1.542 0.694 0.034 -0.043 RESID 47 (G): -1.781 ----- 0.134 0.116 ----- 0.756 RESID 48 (E): -3.583 -0.147 -0.670 1.006 1.387 -0.558 RESID 49 (L): -3.419 -0.048 0.627 -1.505 -0.716 -0.368 RESID 50 (P): ----- 0.164 1.483 0.185 -0.166 ----- RESID 51 (A): 1.577 -0.090 0.740 0.074 0.003 -0.181 RESID 52 (L): 1.266 0.075 -0.665 0.345 0.368 0.050 RESID 53 (K): 1.163 -0.042 -0.034 0.919 0.877 -0.156 RESID 54 (E): -2.147 0.019 0.583 -0.145 0.005 -0.382 RESID 55 (L): 0.147 0.001 -0.013 0.274 1.222 0.186 RESID 56 (E): -1.718 -1.006 0.493 -1.349 -2.720 -0.423 RESID 57 (E): 0.297 -0.053 0.891 0.604 -0.084 -0.632 RESID 58 (K): 3.320 -0.112 0.059 -0.190 -0.233 0.557 RESID 59 (Y): -1.241 -0.223 0.232 1.518 -0.711 -0.332 RESID 60 (A): 4.798 0.108 1.830 1.696 -0.914 -0.205 RESID 61 (G): 3.679 ----- 0.583 -0.083 ----- 0.540 RESID 62 (K): -1.120 0.349 3.110 0.162 0.055 0.333 RESID 63 (D): 1.692 -0.315 -0.535 1.009 -1.179 0.112 RESID 64 (I): 11.066 -0.493 0.501 1.055 -0.453 1.765 RESID 65 (H): 6.637 0.237 0.108 0.339 1.556 0.803 RESID 66 (F): -1.496 0.200 0.293 1.356 0.833 0.314 RESID 67 (V): 0.322 -0.153 -1.100 -0.150 1.124 -0.641 RESID 68 (S): 0.910 0.342 -0.574 -0.577 1.683 0.502 RESID 69 (L): 0.407 -0.983 -1.952 -0.730 -0.834 0.227 RESID 70 (S): -1.358 -0.241 1.472 -0.705 -0.943 -0.592 RESID 71 (C): -1.271 0.317 -0.663 -0.327 1.035 -0.378 RESID 72 (D): -1.463 -0.485 -0.395 1.129 -0.023 1.122 RESID 73 (K): ----- -0.051 0.221 0.125 -0.078 ----- RESID 74 (N): -0.996 0.177 -0.692 -1.387 0.590 0.141 RESID 75 (K): 2.261 -0.268 0.349 0.241 0.877 0.609 RESID 76 (K): -2.180 -0.204 -0.106 -0.698 -0.141 -0.424 RESID 77 (A): 0.173 -0.054 1.479 0.082 -0.239 -0.995 RESID 78 (W): -0.899 -0.124 -1.086 2.622 -2.792 -0.661 RESID 79 (E): -0.656 -0.463 1.442 -0.450 1.334 0.011 RESID 80 (N): -3.354 -0.040 -0.860 0.308 0.683 0.595 RESID 81 (M): -1.468 0.003 0.368 2.218 0.324 0.160 RESID 82 (V): -0.203 -0.149 1.836 0.943 0.353 0.671 RESID 83 (T): -4.712 0.096 1.289 -1.080 0.476 0.237 RESID 84 (K): 3.313 -0.097 0.817 1.547 -0.202 0.924 RESID 85 (D): -0.925 0.009 -0.332 0.030 -1.076 -0.045 RESID 86 (Q): 2.927 0.036 -0.279 -0.775 -0.299 -0.068 RESID 87 (L): -2.855 -0.019 1.721 -0.223 -0.488 0.243 RESID 88 (K): -1.656 0.199 1.203 0.739 -1.948 -0.055 RESID 89 (G): 0.799 ----- 0.216 0.727 ----- 0.377 RESID 90 (I): -0.068 0.136 1.124 2.458 1.431 0.787 RESID 91 (Q): 3.203 -0.062 0.074 1.020 -1.464 -0.758 RESID 92 (L): -4.174 0.545 0.902 -1.041 -0.327 -0.049 RESID 93 (H): 0.552 -0.954 0.433 1.248 -1.119 -0.799 RESID 94 (M): -2.608 0.094 0.798 -2.316 0.401 -0.443 RESID 95 (G): -1.262 ----- -0.368 0.986 ----- -1.873 RESID 96 (T): -4.148 -0.261 0.419 -1.576 -1.307 0.342 RESID 97 (D): -1.461 -0.161 2.009 1.126 4.093 -0.912 RESID 98 (R): 8.455 0.209 -0.613 -2.142 1.009 1.329 RESID 99 (T): -1.517 -0.081 0.884 1.459 0.393 0.478 RESID 100 (F): 0.141 -0.131 0.683 0.097 1.395 -0.399 RESID 101 (M): -1.181 -0.003 0.414 1.222 1.541 0.027 RESID 102 (D): -2.550 0.174 0.681 -0.941 -1.211 0.667 RESID 103 (A): 2.836 -0.102 1.387 1.531 -0.095 -0.270 RESID 104 (Y): -1.682 -0.288 -0.837 1.665 -0.758 -0.153 RESID 105 (L): 2.566 0.044 0.289 -0.269 -0.618 -0.278 RESID 106 (I): 0.044 0.092 0.295 -0.064 0.863 0.488 RESID 107 (N): 1.900 0.103 -1.095 -1.611 -0.085 0.451 RESID 108 (G): 0.184 ----- -1.918 0.880 ----- -0.422 RESID 109 (I): -7.337 -0.104 -0.908 1.753 2.011 -0.260 RESID 110 (P): ----- 0.359 0.235 0.293 3.581 ----- RESID 111 (R): 2.032 0.415 -2.872 0.070 0.516 -0.495 RESID 112 (F): 5.704 0.836 -0.448 -0.970 -0.109 0.487 RESID 113 (I): 1.416 -0.473 -0.978 0.150 1.368 -0.037 RESID 114 (L): 0.663 0.421 0.386 -0.204 0.717 0.120 RESID 115 (L): 3.865 0.113 0.531 -0.401 -1.810 0.403 RESID 116 (D): -1.741 -0.117 -0.359 -0.828 -0.554 0.336 RESID 117 (R): -4.551 -0.407 -1.076 -1.087 0.551 -0.778 RESID 118 (D): -0.111 0.356 0.063 -1.385 1.257 0.250 RESID 119 (G): 2.060 ----- -0.672 1.063 ----- -0.124 RESID 120 (K): 0.091 -0.249 0.767 1.498 -1.003 0.235 RESID 121 (I): -6.630 -0.128 1.265 0.501 2.250 -0.327 RESID 122 (I): -0.441 0.166 0.362 1.763 0.131 0.212 RESID 123 (S): -4.452 -0.000 0.279 0.444 0.458 -0.452 RESID 124 (A): 2.833 0.279 -1.260 -1.041 -0.576 0.437 RESID 125 (N): 5.128 -0.399 -0.832 -0.035 -1.284 0.282 RESID 126 (M): -2.391 -0.358 -0.131 0.067 -3.631 -0.839 RESID 127 (T): -2.583 -0.107 1.606 1.788 -1.125 -0.653 RESID 128 (R): -6.879 0.416 0.870 -2.177 -0.031 0.940 RESID 129 (P): ----- -0.146 -1.282 1.175 0.124 ----- RESID 130 (S): -0.764 -0.295 0.041 0.197 -0.295 0.263 RESID 131 (D): 2.432 -0.002 1.423 0.003 0.419 -0.285 RESID 132 (P): ----- 0.141 0.544 0.494 0.403 ----- RESID 133 (K): -1.400 -0.329 0.457 -0.067 0.882 1.153 RESID 134 (T): 5.028 -0.534 -1.456 1.149 -1.507 -0.201 RESID 135 (A): -1.448 0.065 0.170 -0.054 -0.513 -0.191 RESID 136 (E): -3.484 -0.304 0.239 1.109 0.729 -1.216 RESID 137 (K): 0.084 0.019 0.168 -1.726 -1.633 0.537 RESID 138 (F): -0.117 0.041 -0.220 -2.838 -1.692 0.356 RESID 139 (N): 0.525 -0.068 0.410 0.136 -1.151 0.602 RESID 140 (E): 0.303 -0.025 0.152 -0.231 0.292 -0.462 RESID 141 (L): 2.787 -0.157 0.926 -0.179 0.334 -0.233 RESID 142 (L): -2.936 0.110 0.053 -0.553 1.552 0.497 RESID 143 (G): 2.105 ----- 0.463 1.167 ----- -0.039 RESID 144 (L): 0.290 -0.041 0.455 -2.474 -0.180 -0.316 RESID 145 (E): 2.115 -0.134 1.178 1.064 -1.140 1.030 RESID 146 (G): 2.615 ----- 0.590 0.951 ----- -0.051 RESID 151 (H): ----- -0.045 -0.075 -0.844 -1.863 ----- DATA CS_STAT_INFO N RMS: 3.215 ppm Count: 135 Average Difference: -0.086 +/- 3.226 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 158 Average Difference: -0.018 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.045 ppm Count: 144 Average Difference: -0.259 +/- 1.016 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 146 Average Difference: -0.164 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 134 Average Difference: -0.074 +/- 1.210 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 135 Average Difference: -0.026 +/- 0.590 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.596 -0.475 RESID 2 (S): CA 57.293 57.293 57.955 -0.662 RESID 2 (S): CB 63.545 63.545 63.540 0.005 RESID 3 (L): HA 4.432 4.432 4.318 0.114 RESID 3 (L): C 177.383 177.383 177.102 0.281 RESID 3 (L): CA 55.575 55.575 54.285 1.290 RESID 3 (L): CB 42.584 42.584 38.968 3.616 RESID 4 (R): N 122.080 122.080 122.735 -0.655 RESID 4 (R): HA 4.384 4.384 4.498 -0.114 RESID 4 (R): C 176.410 176.410 177.215 -0.805 RESID 4 (R): CA 56.269 56.269 56.791 -0.522 RESID 4 (R): CB 30.842 30.842 31.454 -0.612 RESID 4 (R): H 8.410 8.410 8.313 0.097 RESID 5 (S): N 117.023 117.023 115.170 1.853 RESID 5 (S): HA 4.423 4.423 4.427 -0.004 RESID 5 (S): C 175.039 175.039 175.568 -0.529 RESID 5 (S): CA 58.605 58.605 58.739 -0.134 RESID 5 (S): CB 64.044 64.044 63.671 0.373 RESID 5 (S): H 8.292 8.292 8.395 -0.103 RESID 6 (G): N 110.718 110.718 108.445 2.273 RESID 6 (G): C 173.654 173.654 174.188 -0.534 RESID 6 (G): CA 45.273 45.273 44.929 0.344 RESID 6 (G): H 8.446 8.446 8.652 -0.206 RESID 7 (N): N 119.287 119.287 119.783 -0.496 RESID 7 (N): HA 5.024 5.024 5.167 -0.143 RESID 7 (N): C 173.672 173.672 175.178 -1.506 RESID 7 (N): CA 51.357 51.357 50.896 0.461 RESID 7 (N): CB 38.927 38.927 39.340 -0.413 RESID 7 (N): H 8.273 8.273 7.597 0.676 RESID 8 (P): HA 4.447 4.447 4.286 0.161 RESID 8 (P): C 176.899 176.899 177.498 -0.599 RESID 8 (P): CA 63.429 63.429 64.793 -1.363 RESID 8 (P): CB 32.216 32.216 32.006 0.210 RESID 9 (S): N 115.642 115.642 111.451 4.191 RESID 9 (S): HA 4.415 4.415 3.937 0.478 RESID 9 (S): C 174.714 174.714 174.507 0.207 RESID 9 (S): CA 58.488 58.488 59.700 -1.212 RESID 9 (S): CB 64.048 64.048 62.481 1.567 RESID 9 (S): H 8.336 8.336 8.306 0.030 RESID 10 (A): N 126.808 126.808 123.729 3.079 RESID 10 (A): HA 4.262 4.262 3.828 0.434 RESID 10 (A): C 177.233 177.233 176.165 1.068 RESID 10 (A): CA 53.230 53.230 52.038 1.192 RESID 10 (A): CB 19.187 19.187 16.372 2.815 RESID 10 (A): H 8.137 8.137 7.940 0.197 RESID 11 (A): N 120.449 120.449 123.893 -3.444 RESID 11 (A): HA 4.261 4.261 4.526 -0.265 RESID 11 (A): C 177.469 177.469 176.668 0.801 RESID 11 (A): CA 52.475 52.475 52.070 0.405 RESID 11 (A): CB 19.485 19.485 21.696 -2.211 RESID 11 (A): H 7.851 7.851 8.083 -0.232 RESID 12 (S): N 114.186 114.186 112.887 1.299 RESID 12 (S): HA 4.312 4.312 4.804 -0.492 RESID 12 (S): C 173.593 173.593 172.349 1.244 RESID 12 (S): CA 58.099 58.099 57.871 0.228 RESID 12 (S): CB 63.320 63.320 64.356 -1.036 RESID 12 (S): H 7.990 7.990 7.709 0.281 RESID 13 (F): N 118.092 118.092 118.246 -0.154 RESID 13 (F): HA 4.780 4.780 4.710 0.070 RESID 13 (F): C 174.220 174.220 172.451 1.769 RESID 13 (F): CA 56.717 56.717 56.911 -0.194 RESID 13 (F): CB 41.151 41.151 41.362 -0.211 RESID 13 (F): H 7.147 7.147 7.786 -0.639 RESID 14 (S): N 116.456 116.456 116.320 0.136 RESID 14 (S): HA 5.162 5.162 5.220 -0.058 RESID 14 (S): C 172.626 172.626 172.940 -0.314 RESID 14 (S): CA 57.390 57.390 57.427 -0.037 RESID 14 (S): CB 64.518 64.518 64.250 0.268 RESID 14 (S): H 7.616 7.616 8.108 -0.492 RESID 15 (Y): N 122.384 122.384 123.766 -1.382 RESID 15 (Y): HA 5.206 5.206 5.040 0.166 RESID 15 (Y): C 172.543 172.543 173.455 -0.912 RESID 15 (Y): CA 55.946 55.946 55.383 0.563 RESID 15 (Y): CB 43.227 43.227 41.498 1.729 RESID 15 (Y): H 8.558 8.558 9.103 -0.545 RESID 16 (P): HA 5.109 5.109 4.762 0.347 RESID 16 (P): C 176.475 176.475 176.181 0.294 RESID 16 (P): CA 61.981 61.981 62.323 -0.342 RESID 16 (P): CB 32.662 32.662 31.917 0.745 RESID 17 (D): N 119.834 119.834 125.706 -5.872 RESID 17 (D): HA 5.739 5.739 4.914 0.825 RESID 17 (D): C 180.740 180.740 178.184 2.556 RESID 17 (D): CA 51.717 51.717 53.314 -1.597 RESID 17 (D): CB 42.561 42.561 43.561 -1.000 RESID 17 (D): H 8.643 8.643 8.756 -0.113 RESID 18 (I): N 118.340 118.340 121.593 -3.253 RESID 18 (I): HA 4.451 4.451 3.750 0.701 RESID 18 (I): C 175.742 175.742 176.713 -0.971 RESID 18 (I): CA 61.894 61.894 64.834 -2.940 RESID 18 (I): CB 39.240 39.240 38.250 0.990 RESID 18 (I): H 8.450 8.450 8.300 0.150 RESID 19 (N): N 119.377 119.377 117.410 1.967 RESID 19 (N): HA 5.015 5.015 4.643 0.372 RESID 19 (N): C 175.892 175.892 175.895 -0.003 RESID 19 (N): CA 53.307 53.307 54.300 -0.993 RESID 19 (N): CB 39.825 39.825 38.976 0.849 RESID 19 (N): H 8.376 8.376 8.854 -0.478 RESID 20 (G): N 109.535 109.535 108.557 0.978 RESID 20 (G): C 174.285 174.285 173.310 0.975 RESID 20 (G): CA 45.793 45.793 45.148 0.645 RESID 20 (G): H 8.539 8.539 8.520 0.019 RESID 21 (K): N 124.675 124.675 121.126 3.549 RESID 21 (K): HA 4.443 4.443 4.611 -0.168 RESID 21 (K): C 176.537 176.537 175.842 0.695 RESID 21 (K): CA 55.444 55.444 54.636 0.808 RESID 21 (K): CB 32.754 32.754 33.189 -0.435 RESID 21 (K): H 8.608 8.608 7.439 1.169 RESID 22 (T): N 120.666 120.666 124.194 -3.528 RESID 22 (T): HA 4.087 4.087 4.501 -0.414 RESID 22 (T): C 174.431 174.431 174.222 0.209 RESID 22 (T): CA 64.292 64.292 64.540 -0.248 RESID 22 (T): CB 69.069 69.069 68.843 0.226 RESID 22 (T): H 8.595 8.595 8.747 -0.152 RESID 23 (V): N 131.207 131.207 129.040 2.167 RESID 23 (V): HA 4.192 4.192 4.411 -0.219 RESID 23 (V): C 174.244 174.244 173.750 0.494 RESID 23 (V): CA 62.456 62.456 59.876 2.580 RESID 23 (V): CB 33.791 33.791 35.676 -1.885 RESID 23 (V): H 8.937 8.937 9.118 -0.181 RESID 24 (S): N 120.787 120.787 122.873 -2.086 RESID 24 (S): HA 5.407 5.407 5.213 0.194 RESID 24 (S): C 176.169 176.169 173.541 2.628 RESID 24 (S): CA 55.135 55.135 55.646 -0.511 RESID 24 (S): CB 65.646 65.646 65.652 -0.006 RESID 24 (S): H 8.554 8.554 9.082 -0.528 RESID 25 (L): N 124.332 124.332 120.064 4.268 RESID 25 (L): HA 3.687 3.687 4.015 -0.328 RESID 25 (L): C 179.364 179.364 176.952 2.412 RESID 25 (L): CA 58.217 58.217 55.256 2.961 RESID 25 (L): CB 40.538 40.538 42.081 -1.543 RESID 25 (L): H 7.811 7.811 7.605 0.206 RESID 26 (A): N 119.799 119.799 120.555 -0.756 RESID 26 (A): HA 3.993 3.993 3.999 -0.006 RESID 26 (A): C 179.719 179.719 179.128 0.591 RESID 26 (A): CA 54.663 54.663 54.324 0.339 RESID 26 (A): CB 18.323 18.323 19.099 -0.776 RESID 26 (A): H 8.099 8.099 7.271 0.828 RESID 27 (D): N 116.553 116.553 117.827 -1.274 RESID 27 (D): HA 4.473 4.473 4.426 0.047 RESID 27 (D): C 176.915 176.915 176.833 0.082 RESID 27 (D): CA 56.251 56.251 56.046 0.205 RESID 27 (D): CB 40.788 40.788 40.266 0.522 RESID 27 (D): H 7.572 7.572 7.735 -0.163 RESID 28 (L): N 118.950 118.950 118.174 0.776 RESID 28 (L): HA 4.233 4.233 3.848 0.385 RESID 28 (L): C 175.542 175.542 176.203 -0.661 RESID 28 (L): CA 53.706 53.706 54.158 -0.452 RESID 28 (L): CB 41.049 41.049 41.418 -0.369 RESID 28 (L): H 7.363 7.363 7.499 -0.136 RESID 29 (K): N 118.429 118.429 119.281 -0.852 RESID 29 (K): HA 4.352 4.352 4.478 -0.126 RESID 29 (K): C 178.063 178.063 177.826 0.237 RESID 29 (K): CA 57.777 57.777 57.062 0.715 RESID 29 (K): CB 33.440 33.440 32.831 0.609 RESID 29 (K): H 6.780 6.780 7.102 -0.322 RESID 30 (G): N 112.426 112.426 110.130 2.296 RESID 30 (G): C 173.801 173.801 173.464 0.337 RESID 30 (G): CA 44.611 44.611 44.917 -0.306 RESID 30 (G): H 9.398 9.398 8.875 0.523 RESID 31 (K): N 119.295 119.295 119.290 0.005 RESID 31 (K): HA 4.152 4.152 4.634 -0.482 RESID 31 (K): C 173.862 173.862 176.037 -2.175 RESID 31 (K): CA 55.188 55.188 55.374 -0.186 RESID 31 (K): CB 36.968 36.968 35.052 1.916 RESID 31 (K): H 7.496 7.496 7.409 0.087 RESID 32 (Y): N 116.984 116.984 123.649 -6.665 RESID 32 (Y): HA 4.157 4.157 4.488 -0.331 RESID 32 (Y): C 175.226 175.226 175.705 -0.479 RESID 32 (Y): CA 60.590 60.590 61.184 -0.594 RESID 32 (Y): CB 39.121 39.121 39.290 -0.169 RESID 32 (Y): H 7.521 7.521 9.331 -1.810 RESID 33 (I): N 118.052 118.052 119.826 -1.774 RESID 33 (I): HA 4.907 4.907 4.540 0.367 RESID 33 (I): C 174.308 174.308 174.162 0.146 RESID 33 (I): CA 60.702 60.702 60.425 0.277 RESID 33 (I): CB 41.616 41.616 41.350 0.266 RESID 33 (I): H 8.467 8.467 9.073 -0.606 RESID 34 (Y): N 130.242 130.242 127.857 2.385 RESID 34 (Y): HA 5.526 5.526 5.214 0.312 RESID 34 (Y): C 174.245 174.245 173.371 0.874 RESID 34 (Y): CA 56.158 56.158 56.199 -0.041 RESID 34 (Y): CB 40.133 40.133 41.987 -1.854 RESID 34 (Y): H 8.905 8.905 9.242 -0.337 RESID 35 (I): N 128.697 128.697 128.861 -0.164 RESID 35 (I): HA 5.342 5.342 5.158 0.184 RESID 35 (I): C 174.520 174.520 174.236 0.284 RESID 35 (I): CA 59.749 59.749 59.707 0.042 RESID 35 (I): CB 40.899 40.899 39.814 1.085 RESID 35 (I): H 9.445 9.445 8.423 1.022 RESID 36 (D): N 123.675 123.675 125.699 -2.024 RESID 36 (D): HA 4.848 4.848 5.902 -1.054 RESID 36 (D): C 174.385 174.385 175.513 -1.128 RESID 36 (D): CA 51.294 51.294 51.421 -0.127 RESID 36 (D): CB 41.778 41.778 44.877 -3.099 RESID 36 (D): H 8.875 8.875 8.904 -0.029 RESID 37 (V): N 127.159 127.159 119.480 7.679 RESID 37 (V): HA 4.959 4.959 4.917 0.042 RESID 37 (V): C 175.046 175.046 175.857 -0.811 RESID 37 (V): CA 62.245 62.245 60.873 1.372 RESID 37 (V): CB 31.807 31.807 32.698 -0.891 RESID 37 (V): H 8.603 8.603 7.986 0.617 RESID 38 (W): N 124.161 124.161 127.286 -3.125 RESID 38 (W): HA 5.237 5.237 5.068 0.169 RESID 38 (W): C 171.995 171.995 173.413 -1.418 RESID 38 (W): CA 55.207 55.207 54.443 0.764 RESID 38 (W): CB 33.187 33.187 30.181 3.006 RESID 38 (W): H 8.562 8.562 8.403 0.159 RESID 39 (A): N 116.252 116.252 125.702 -9.450 RESID 39 (A): HA 3.678 3.678 4.318 -0.640 RESID 39 (A): C 178.664 178.664 176.270 2.394 RESID 39 (A): CA 51.466 51.466 50.142 1.323 RESID 39 (A): CB 22.341 22.341 21.254 1.087 RESID 39 (A): H 6.757 6.757 7.852 -1.095 RESID 40 (T): N 114.321 114.321 117.322 -3.001 RESID 40 (T): HA 3.907 3.907 4.342 -0.435 RESID 40 (T): C 175.885 175.885 175.789 0.096 RESID 40 (T): CA 65.447 65.447 64.498 0.949 RESID 40 (T): CB 70.106 70.106 69.434 0.672 RESID 40 (T): H 9.639 9.639 8.948 0.691 RESID 41 (W): N 114.483 114.483 120.693 -6.210 RESID 41 (W): HA 4.563 4.563 4.697 -0.134 RESID 41 (W): C 176.189 176.189 175.655 0.534 RESID 41 (W): CA 54.698 54.698 55.814 -1.116 RESID 41 (W): CB 29.977 29.977 27.889 2.088 RESID 41 (W): H 6.401 6.401 7.626 -1.225 RESID 42 (C): N 123.536 123.536 119.974 3.562 RESID 42 (C): HA 4.568 4.568 4.087 0.481 RESID 42 (C): C 175.726 175.726 175.984 -0.258 RESID 42 (C): CA 58.700 58.700 59.313 -0.613 RESID 42 (C): CB 27.121 27.121 29.301 -2.180 RESID 42 (C): H 6.883 6.883 7.419 -0.536 RESID 43 (G): N 120.977 120.977 108.117 12.860 RESID 43 (G): CA 49.204 49.204 45.227 3.977 RESID 43 (G): H 9.653 9.653 7.493 2.160 RESID 44 (P): HA 4.487 4.487 4.355 0.132 RESID 44 (P): C 179.956 179.956 178.363 1.593 RESID 44 (P): CA 65.642 65.642 65.093 0.549 RESID 44 (P): CB 32.578 32.578 31.179 1.399 RESID 45 (C): N 113.925 113.925 114.929 -1.004 RESID 45 (C): HA 4.313 4.313 4.047 0.266 RESID 45 (C): C 178.325 178.325 176.421 1.904 RESID 45 (C): CA 63.392 63.392 61.353 2.039 RESID 45 (C): CB 28.505 28.505 27.352 1.153 RESID 45 (C): H 7.676 7.676 7.625 0.051 RESID 46 (R): N 120.336 120.336 119.644 0.692 RESID 46 (R): HA 4.069 4.069 4.211 -0.142 RESID 46 (R): C 180.446 180.446 178.066 2.380 RESID 46 (R): CA 59.785 59.785 57.883 1.902 RESID 46 (R): CB 29.868 29.868 29.986 -0.118 RESID 46 (R): H 8.109 8.109 7.991 0.118 RESID 47 (G): N 105.408 105.408 107.058 -1.650 RESID 47 (G): C 175.258 175.258 175.210 0.048 RESID 47 (G): CA 46.594 46.594 45.933 0.661 RESID 47 (G): H 8.466 8.466 8.310 0.156 RESID 48 (E): N 116.343 116.343 121.060 -4.717 RESID 48 (E): HA 4.525 4.525 4.377 0.148 RESID 48 (E): C 176.535 176.535 178.283 -1.748 RESID 48 (E): CA 55.792 55.792 57.017 -1.225 RESID 48 (E): CB 30.982 30.982 29.543 1.439 RESID 48 (E): H 7.050 7.050 7.654 -0.604 RESID 49 (L): N 118.652 118.652 121.412 -2.760 RESID 49 (L): HA 4.152 4.152 4.115 0.037 RESID 49 (L): C 176.832 176.832 176.378 0.454 RESID 49 (L): CA 59.345 59.345 60.749 -1.404 RESID 49 (L): CB 38.496 38.496 38.975 -0.479 RESID 49 (L): H 7.385 7.385 7.848 -0.463 RESID 50 (P): HA 4.253 4.253 4.100 0.153 RESID 50 (P): C 179.744 179.744 178.084 1.660 RESID 50 (P): CA 66.559 66.559 66.300 0.259 RESID 50 (P): CB 30.762 30.762 30.857 -0.095 RESID 51 (A): N 120.418 120.418 118.898 1.520 RESID 51 (A): HA 4.145 4.145 4.096 0.049 RESID 51 (A): C 180.329 180.329 179.176 1.153 RESID 51 (A): CA 54.434 54.434 54.203 0.231 RESID 51 (A): CB 18.370 18.370 18.288 0.082 RESID 51 (A): H 7.731 7.731 7.813 -0.082 RESID 52 (L): N 121.506 121.506 120.668 0.838 RESID 52 (L): HA 3.988 3.988 4.022 -0.034 RESID 52 (L): C 177.944 177.944 178.500 -0.556 RESID 52 (L): CA 58.327 58.327 57.508 0.819 RESID 52 (L): CB 42.382 42.382 42.100 0.282 RESID 52 (L): H 8.355 8.355 8.547 -0.192 RESID 53 (K): N 119.732 119.732 119.731 0.001 RESID 53 (K): HA 3.903 3.903 4.052 -0.149 RESID 53 (K): C 179.030 179.030 179.052 -0.022 RESID 53 (K): CA 59.846 59.846 59.738 0.108 RESID 53 (K): CB 32.211 32.211 32.010 0.201 RESID 53 (K): H 8.148 8.148 8.099 0.049 RESID 54 (E): N 117.779 117.779 119.153 -1.374 RESID 54 (E): HA 4.059 4.059 4.013 0.046 RESID 54 (E): C 179.646 179.646 179.209 0.437 RESID 54 (E): CA 59.625 59.625 59.413 0.212 RESID 54 (E): CB 29.567 29.567 29.366 0.202 RESID 54 (E): H 7.585 7.585 7.853 -0.268 RESID 55 (L): N 120.581 120.581 119.514 1.067 RESID 55 (L): HA 4.193 4.193 4.225 -0.032 RESID 55 (L): C 178.557 178.557 178.735 -0.178 RESID 55 (L): CA 58.235 58.235 58.393 -0.158 RESID 55 (L): CB 43.011 43.011 41.996 1.015 RESID 55 (L): H 8.096 8.096 7.629 0.467 RESID 56 (E): N 118.023 118.023 118.920 -0.897 RESID 56 (E): HA 3.177 3.177 3.104 0.073 RESID 56 (E): C 179.650 179.650 179.248 0.402 RESID 56 (E): CA 58.871 58.871 59.040 -0.169 RESID 56 (E): CB 26.985 26.985 28.768 -1.783 RESID 56 (E): H 8.181 8.181 8.335 -0.154 RESID 57 (E): N 117.828 117.828 118.719 -0.891 RESID 57 (E): HA 4.104 4.104 4.162 -0.058 RESID 57 (E): C 179.700 179.700 178.460 1.240 RESID 57 (E): CA 59.027 59.027 57.940 1.087 RESID 57 (E): CB 29.665 29.665 29.526 0.139 RESID 57 (E): H 7.762 7.762 8.070 -0.308 RESID 58 (K): N 120.896 120.896 119.350 1.546 RESID 58 (K): HA 3.979 3.979 4.010 -0.031 RESID 58 (K): C 178.715 178.715 177.566 1.149 RESID 58 (K): CA 59.078 59.078 58.616 0.462 RESID 58 (K): CB 32.980 32.980 32.874 0.106 RESID 58 (K): H 8.410 8.410 7.682 0.728 RESID 59 (Y): N 113.713 113.713 116.547 -2.834 RESID 59 (Y): HA 4.312 4.312 4.571 -0.259 RESID 59 (Y): C 175.025 175.025 174.703 0.322 RESID 59 (Y): CA 58.973 58.973 56.455 2.518 RESID 59 (Y): CB 37.434 37.434 38.607 -1.173 RESID 59 (Y): H 8.102 8.102 8.230 -0.128 RESID 60 (A): N 126.637 126.637 123.803 2.834 RESID 60 (A): HA 4.418 4.418 4.309 0.109 RESID 60 (A): C 179.208 179.208 177.883 1.325 RESID 60 (A): CA 54.534 54.534 53.661 0.873 RESID 60 (A): CB 18.589 18.589 17.979 0.610 RESID 60 (A): H 7.201 7.201 7.520 -0.319 RESID 61 (G): N 111.816 111.816 111.820 -0.004 RESID 61 (G): C 174.698 174.698 174.749 -0.051 RESID 61 (G): CA 45.904 45.904 44.779 1.125 RESID 61 (G): H 9.184 9.184 8.400 0.784 RESID 62 (K): N 118.497 118.497 121.124 -2.627 RESID 62 (K): HA 4.879 4.879 4.524 0.355 RESID 62 (K): C 179.019 179.019 175.544 3.475 RESID 62 (K): CA 53.988 53.988 55.382 -1.394 RESID 62 (K): CB 33.840 33.840 33.637 0.203 RESID 62 (K): H 8.019 8.019 7.843 0.176 RESID 63 (D): N 122.982 122.982 120.568 2.414 RESID 63 (D): HA 4.527 4.527 4.711 -0.184 RESID 63 (D): C 174.065 174.065 174.351 -0.286 RESID 63 (D): CA 55.055 55.055 53.707 1.348 RESID 63 (D): CB 38.582 38.582 40.117 -1.535 RESID 63 (D): H 8.709 8.709 8.616 0.093 RESID 64 (I): N 122.219 122.219 119.127 3.092 RESID 64 (I): HA 4.607 4.607 4.387 0.220 RESID 64 (I): C 174.627 174.627 173.456 1.171 RESID 64 (I): CA 59.712 59.712 59.636 0.076 RESID 64 (I): CB 42.133 42.133 41.013 1.120 RESID 64 (I): H 8.678 8.678 7.352 1.326 RESID 65 (H): N 125.584 125.584 125.913 -0.329 RESID 65 (H): HA 5.043 5.043 4.896 0.147 RESID 65 (H): C 174.153 174.153 174.048 0.105 RESID 65 (H): CA 54.959 54.959 54.310 0.649 RESID 65 (H): CB 34.156 34.156 30.690 3.466 RESID 65 (H): H 9.204 9.204 8.614 0.590 RESID 66 (F): N 123.244 123.244 125.749 -2.505 RESID 66 (F): HA 5.210 5.210 4.797 0.413 RESID 66 (F): C 175.463 175.463 174.941 0.522 RESID 66 (F): CA 58.088 58.088 58.883 -0.795 RESID 66 (F): CB 39.637 39.637 38.580 1.057 RESID 66 (F): H 9.262 9.262 9.198 0.064 RESID 67 (V): N 126.201 126.201 126.832 -0.631 RESID 67 (V): HA 4.834 4.834 4.936 -0.102 RESID 67 (V): C 174.364 174.364 175.499 -1.135 RESID 67 (V): CA 60.724 60.724 60.923 -0.199 RESID 67 (V): CB 34.893 34.893 33.416 1.477 RESID 67 (V): H 8.843 8.843 9.419 -0.576 RESID 68 (S): N 124.528 124.528 124.187 0.341 RESID 68 (S): HA 5.585 5.585 5.525 0.060 RESID 68 (S): C 172.858 172.858 172.807 0.051 RESID 68 (S): CA 57.282 57.282 57.800 -0.517 RESID 68 (S): CB 65.032 65.032 63.831 1.201 RESID 68 (S): H 9.243 9.243 8.919 0.324 RESID 69 (L): N 126.695 126.695 127.632 -0.937 RESID 69 (L): HA 4.517 4.517 5.825 -1.308 RESID 69 (L): C 174.652 174.652 175.124 -0.472 RESID 69 (L): CA 52.827 52.827 53.501 -0.674 RESID 69 (L): CB 43.895 43.895 46.544 -2.649 RESID 69 (L): H 9.360 9.360 9.194 0.166 RESID 70 (S): N 116.379 116.379 120.012 -3.633 RESID 70 (S): HA 4.905 4.905 5.148 -0.243 RESID 70 (S): C 176.307 176.307 175.034 1.273 RESID 70 (S): CA 55.213 55.213 55.962 -0.749 RESID 70 (S): CB 63.519 63.519 64.072 -0.553 RESID 70 (S): H 7.981 7.981 8.659 -0.678 RESID 71 (C): N 124.670 124.670 127.598 -2.928 RESID 71 (C): HA 4.958 4.958 4.321 0.637 RESID 71 (C): C 173.996 173.996 174.259 -0.263 RESID 71 (C): CA 55.483 55.483 58.556 -3.073 RESID 71 (C): CB 28.112 28.112 27.473 0.639 RESID 71 (C): H 8.609 8.609 9.081 -0.472 RESID 72 (D): N 122.398 122.398 122.802 -0.404 RESID 72 (D): HA 4.292 4.292 4.809 -0.517 RESID 72 (D): C 176.653 176.653 176.742 -0.089 RESID 72 (D): CA 56.782 56.782 55.814 0.968 RESID 72 (D): CB 41.526 41.526 41.384 0.142 RESID 72 (D): H 8.557 8.557 7.576 0.981 RESID 73 (K): HA 4.065 4.065 4.056 0.009 RESID 73 (K): C 176.545 176.545 175.842 0.703 RESID 73 (K): CA 58.458 58.458 58.309 0.149 RESID 73 (K): CB 32.641 32.641 32.619 0.022 RESID 74 (N): N 117.616 117.616 119.299 -1.683 RESID 74 (N): HA 4.905 4.905 4.762 0.143 RESID 74 (N): C 174.894 174.894 175.249 -0.355 RESID 74 (N): CA 51.521 51.521 52.718 -1.198 RESID 74 (N): CB 38.109 38.109 37.902 0.207 RESID 74 (N): H 8.625 8.625 8.258 0.367 RESID 75 (K): N 126.797 126.797 126.304 0.493 RESID 75 (K): HA 3.423 3.423 3.699 -0.276 RESID 75 (K): C 178.058 178.058 177.650 0.408 RESID 75 (K): CA 60.173 60.173 59.538 0.635 RESID 75 (K): CB 33.291 33.291 32.671 0.620 RESID 75 (K): H 8.588 8.588 8.323 0.265 RESID 76 (K): N 117.875 117.875 120.079 -2.204 RESID 76 (K): HA 4.200 4.200 4.456 -0.256 RESID 76 (K): C 178.791 178.791 178.797 -0.006 RESID 76 (K): CA 58.608 58.608 60.080 -1.472 RESID 76 (K): CB 31.490 31.490 31.826 -0.336 RESID 76 (K): H 8.041 8.041 8.399 -0.358 RESID 77 (A): N 121.567 121.567 121.166 0.401 RESID 77 (A): HA 4.123 4.123 4.368 -0.245 RESID 77 (A): C 181.191 181.191 179.907 1.284 RESID 77 (A): CA 54.957 54.957 54.515 0.442 RESID 77 (A): CB 17.759 17.759 18.017 -0.258 RESID 77 (A): H 7.366 7.366 8.505 -1.139 RESID 78 (W): N 119.497 119.497 120.602 -1.105 RESID 78 (W): HA 4.077 4.077 4.271 -0.194 RESID 78 (W): C 175.942 175.942 177.179 -1.237 RESID 78 (W): CA 61.761 61.761 58.879 2.882 RESID 78 (W): CB 27.272 27.272 29.989 -2.717 RESID 78 (W): H 7.187 7.187 7.302 -0.115 RESID 79 (E): N 118.771 118.771 119.940 -1.169 RESID 79 (E): HA 3.014 3.014 3.492 -0.478 RESID 79 (E): C 179.863 179.863 178.266 1.597 RESID 79 (E): CA 59.110 59.110 59.661 -0.551 RESID 79 (E): CB 30.220 30.220 29.084 1.136 RESID 79 (E): H 8.813 8.813 8.944 -0.131 RESID 80 (N): N 115.964 115.964 116.788 -0.824 RESID 80 (N): HA 4.339 4.339 4.515 -0.176 RESID 80 (N): C 176.749 176.749 177.493 -0.744 RESID 80 (N): CA 56.035 56.035 55.329 0.706 RESID 80 (N): CB 38.489 38.489 38.577 -0.088 RESID 80 (N): H 8.491 8.491 8.480 0.011 RESID 81 (M): N 119.670 119.670 121.817 -2.147 RESID 81 (M): HA 4.149 4.149 4.184 -0.035 RESID 81 (M): C 177.933 177.933 177.739 0.194 RESID 81 (M): CA 60.276 60.276 59.174 1.102 RESID 81 (M): CB 32.518 32.518 32.901 -0.383 RESID 81 (M): H 7.667 7.667 7.538 0.129 RESID 82 (V): N 117.634 117.634 118.809 -1.175 RESID 82 (V): HA 3.303 3.303 3.472 -0.169 RESID 82 (V): C 179.005 179.005 176.927 2.078 RESID 82 (V): CA 67.037 67.037 65.919 1.118 RESID 82 (V): CB 31.765 31.765 31.453 0.312 RESID 82 (V): H 8.338 8.338 8.324 0.014 RESID 83 (T): N 110.519 110.519 115.402 -4.883 RESID 83 (T): HA 3.983 3.983 3.999 -0.016 RESID 83 (T): C 177.591 177.591 176.485 1.106 RESID 83 (T): CA 65.431 65.431 66.504 -1.073 RESID 83 (T): CB 69.156 69.156 68.509 0.647 RESID 83 (T): H 7.659 7.659 7.625 0.034 RESID 84 (K): N 123.927 123.927 121.683 2.244 RESID 84 (K): HA 4.069 4.069 4.135 -0.066 RESID 84 (K): C 178.582 178.582 178.197 0.385 RESID 84 (K): CA 59.877 59.877 58.250 1.627 RESID 84 (K): CB 32.323 32.323 32.439 -0.116 RESID 84 (K): H 8.665 8.665 7.638 1.027 RESID 85 (D): N 116.280 116.280 116.289 -0.009 RESID 85 (D): HA 4.750 4.750 4.648 0.102 RESID 85 (D): C 175.086 175.086 175.378 -0.292 RESID 85 (D): CA 54.693 54.693 55.632 -0.939 RESID 85 (D): CB 39.685 39.685 41.123 -1.438 RESID 85 (D): H 8.179 8.179 8.372 -0.193 RESID 86 (Q): N 116.258 116.258 113.631 2.627 RESID 86 (Q): HA 3.908 3.908 3.884 0.024 RESID 86 (Q): C 175.659 175.659 175.511 0.148 RESID 86 (Q): CA 56.171 56.171 56.318 -0.147 RESID 86 (Q): CB 26.290 26.290 25.883 0.407 RESID 86 (Q): H 7.431 7.431 7.559 -0.128 RESID 87 (L): N 117.031 117.031 118.639 -1.608 RESID 87 (L): HA 4.090 4.090 4.118 -0.028 RESID 87 (L): C 178.225 178.225 176.398 1.827 RESID 87 (L): CA 55.932 55.932 56.248 -0.316 RESID 87 (L): CB 41.202 41.202 41.932 -0.730 RESID 87 (L): H 7.736 7.736 7.436 0.300 RESID 88 (K): N 122.367 122.367 121.218 1.149 RESID 88 (K): HA 4.636 4.636 4.436 0.200 RESID 88 (K): C 177.538 177.538 175.935 1.603 RESID 88 (K): CA 54.930 54.930 54.742 0.188 RESID 88 (K): CB 33.316 33.316 34.693 -1.377 RESID 88 (K): H 8.496 8.496 8.107 0.389 RESID 89 (G): N 108.452 108.452 107.750 0.702 RESID 89 (G): C 173.781 173.781 173.516 0.265 RESID 89 (G): CA 45.358 45.358 44.744 0.614 RESID 89 (G): H 8.497 8.497 8.072 0.425 RESID 90 (I): N 123.295 123.295 124.094 -0.799 RESID 90 (I): HA 4.371 4.371 4.244 0.127 RESID 90 (I): C 175.606 175.606 174.032 1.574 RESID 90 (I): CA 62.001 62.001 60.860 1.141 RESID 90 (I): CB 38.036 38.036 38.389 -0.353 RESID 90 (I): H 8.728 8.728 7.954 0.774 RESID 91 (Q): N 128.632 128.632 127.308 1.324 RESID 91 (Q): HA 4.766 4.766 4.722 0.044 RESID 91 (Q): C 174.618 174.618 174.576 0.042 RESID 91 (Q): CA 54.850 54.850 54.031 0.819 RESID 91 (Q): CB 28.341 28.341 29.549 -1.208 RESID 91 (Q): H 8.762 8.762 8.530 0.232 RESID 92 (L): N 120.830 120.830 119.297 1.533 RESID 92 (L): HA 5.580 5.580 5.069 0.511 RESID 92 (L): C 176.828 176.828 175.353 1.475 RESID 92 (L): CA 52.801 52.801 53.277 -0.476 RESID 92 (L): CB 44.210 44.210 44.637 -0.427 RESID 92 (L): H 9.011 9.011 9.134 -0.123 RESID 93 (H): N 121.481 121.481 123.060 -1.579 RESID 93 (H): HA 3.931 3.931 4.966 -1.035 RESID 93 (H): C 173.590 173.590 173.731 -0.141 RESID 93 (H): CA 56.583 56.583 55.722 0.861 RESID 93 (H): CB 32.250 32.250 32.805 -0.555 RESID 93 (H): H 8.038 8.038 9.050 -1.012 RESID 94 (M): N 121.881 121.881 126.492 -4.611 RESID 94 (M): HA 3.866 3.866 3.508 0.358 RESID 94 (M): C 177.035 177.035 175.764 1.271 RESID 94 (M): CA 55.189 55.189 57.096 -1.907 RESID 94 (M): CB 33.993 33.993 33.487 0.506 RESID 94 (M): H 8.039 8.039 8.557 -0.518 RESID 95 (G): N 104.041 104.041 105.514 -1.473 RESID 95 (G): C 174.251 174.251 174.528 -0.277 RESID 95 (G): CA 46.580 46.580 46.477 0.103 RESID 95 (G): H 5.666 5.666 8.117 -2.451 RESID 96 (T): N 114.114 114.114 117.328 -3.214 RESID 96 (T): HA 4.211 4.211 4.332 -0.121 RESID 96 (T): C 175.122 175.122 174.818 0.304 RESID 96 (T): CA 61.339 61.339 62.610 -1.271 RESID 96 (T): CB 68.615 68.615 69.701 -1.086 RESID 96 (T): H 8.517 8.517 7.742 0.775 RESID 97 (D): N 121.892 121.892 123.793 -1.901 RESID 97 (D): HA 4.585 4.585 4.865 -0.280 RESID 97 (D): C 178.241 178.241 175.611 2.630 RESID 97 (D): CA 55.800 55.800 54.191 1.609 RESID 97 (D): CB 43.129 43.129 39.593 3.536 RESID 97 (D): H 7.563 7.563 7.850 -0.287 RESID 98 (R): N 127.508 127.508 121.510 5.998 RESID 98 (R): HA 4.392 4.392 4.477 -0.085 RESID 98 (R): C 176.724 176.724 176.882 -0.158 RESID 98 (R): CA 55.939 55.939 55.375 0.564 RESID 98 (R): CB 30.291 30.291 28.048 2.243 RESID 98 (R): H 9.225 9.225 7.948 1.277 RESID 99 (T): N 116.384 116.384 115.900 0.484 RESID 99 (T): HA 3.987 3.987 4.176 -0.189 RESID 99 (T): C 176.969 176.969 175.321 1.648 RESID 99 (T): CA 67.714 67.714 65.092 2.622 RESID 99 (T): CB 68.777 68.777 68.633 0.144 RESID 99 (T): H 8.382 8.382 8.082 0.300 RESID 100 (F): N 123.232 123.232 120.310 2.922 RESID 100 (F): HA 4.173 4.173 4.430 -0.257 RESID 100 (F): C 177.010 177.010 177.179 -0.169 RESID 100 (F): CA 61.923 61.923 61.625 0.298 RESID 100 (F): CB 40.762 40.762 38.712 2.050 RESID 100 (F): H 7.998 7.998 7.956 0.042 RESID 101 (M): N 115.968 115.968 119.356 -3.388 RESID 101 (M): HA 3.975 3.975 4.077 -0.102 RESID 101 (M): C 178.763 178.763 178.206 0.557 RESID 101 (M): CA 58.552 58.552 59.747 -1.195 RESID 101 (M): CB 32.593 32.593 32.310 0.283 RESID 101 (M): H 7.828 7.828 8.002 -0.174 RESID 102 (D): N 117.553 117.553 119.360 -1.807 RESID 102 (D): HA 4.522 4.522 4.402 0.120 RESID 102 (D): C 179.503 179.503 177.517 1.986 RESID 102 (D): CA 56.890 56.890 57.253 -0.363 RESID 102 (D): CB 39.926 39.926 40.481 -0.555 RESID 102 (D): H 8.828 8.828 7.920 0.908 RESID 103 (A): N 122.984 122.984 120.169 2.815 RESID 103 (A): HA 3.986 3.986 4.037 -0.051 RESID 103 (A): C 178.782 178.782 178.486 0.296 RESID 103 (A): CA 55.094 55.094 54.174 0.920 RESID 103 (A): CB 18.563 18.563 18.903 -0.340 RESID 103 (A): H 7.567 7.567 7.544 0.023 RESID 104 (Y): N 112.159 112.159 114.585 -2.426 RESID 104 (Y): HA 4.224 4.224 4.651 -0.427 RESID 104 (Y): C 173.821 173.821 175.203 -1.382 RESID 104 (Y): CA 58.498 58.498 58.542 -0.044 RESID 104 (Y): CB 38.393 38.393 39.361 -0.968 RESID 104 (Y): H 7.203 7.203 8.090 -0.887 RESID 105 (L): N 119.433 119.433 116.926 2.507 RESID 105 (L): HA 3.985 3.985 3.987 -0.002 RESID 105 (L): C 176.721 176.721 175.835 0.886 RESID 105 (L): CA 55.785 55.785 55.907 -0.122 RESID 105 (L): CB 38.443 38.443 39.772 -1.329 RESID 105 (L): H 7.582 7.582 7.754 -0.172 RESID 106 (I): N 119.575 119.575 120.007 -0.432 RESID 106 (I): HA 4.002 4.002 3.847 0.155 RESID 106 (I): C 175.459 175.459 175.312 0.147 RESID 106 (I): CA 62.043 62.043 62.335 -0.292 RESID 106 (I): CB 36.335 36.335 35.484 0.851 RESID 106 (I): H 8.774 8.774 7.777 0.997 RESID 107 (N): N 126.514 126.514 125.820 0.694 RESID 107 (N): HA 4.863 4.863 4.804 0.059 RESID 107 (N): C 174.584 174.584 175.147 -0.563 RESID 107 (N): CA 53.112 53.112 53.654 -0.542 RESID 107 (N): CB 38.977 38.977 40.762 -1.785 RESID 107 (N): H 8.364 8.364 8.232 0.132 RESID 108 (G): N 108.469 108.469 111.240 -2.771 RESID 108 (G): C 171.245 171.245 173.503 -2.258 RESID 108 (G): CA 45.269 45.269 45.187 0.082 RESID 108 (G): H 7.678 7.678 8.358 -0.680 RESID 109 (I): N 112.817 112.817 120.614 -7.797 RESID 109 (I): HA 4.406 4.406 4.570 -0.164 RESID 109 (I): C 173.498 173.498 174.220 -0.722 RESID 109 (I): CA 58.384 58.384 56.158 2.226 RESID 109 (I): CB 40.322 40.322 38.432 1.890 RESID 109 (I): H 7.868 7.868 7.454 0.414 RESID 110 (P): HA 4.742 4.742 4.586 0.156 RESID 110 (P): C 175.715 175.715 175.884 -0.169 RESID 110 (P): CA 62.277 62.277 62.681 -0.404 RESID 110 (P): CB 36.368 36.368 32.242 4.126 RESID 111 (R): N 122.358 122.358 122.164 0.194 RESID 111 (R): HA 4.469 4.469 3.928 0.541 RESID 111 (R): C 171.541 171.541 175.024 -3.483 RESID 111 (R): CA 54.356 54.356 54.240 0.116 RESID 111 (R): CB 33.430 33.430 32.327 1.103 RESID 111 (R): H 7.732 7.732 8.395 -0.663 RESID 112 (F): N 125.103 125.103 118.569 6.534 RESID 112 (F): HA 5.773 5.773 5.069 0.704 RESID 112 (F): C 175.097 175.097 174.569 0.528 RESID 112 (F): CA 55.791 55.791 55.752 0.039 RESID 112 (F): CB 40.928 40.928 39.549 1.379 RESID 112 (F): H 8.929 8.929 7.380 1.549 RESID 113 (I): N 123.778 123.778 122.525 1.253 RESID 113 (I): HA 4.543 4.543 4.770 -0.227 RESID 113 (I): C 173.197 173.197 173.865 -0.668 RESID 113 (I): CA 60.286 60.286 59.597 0.688 RESID 113 (I): CB 44.246 44.246 42.273 1.973 RESID 113 (I): H 8.873 8.873 8.749 0.124 RESID 114 (L): N 127.146 127.146 127.145 0.001 RESID 114 (L): HA 6.014 6.014 5.196 0.818 RESID 114 (L): C 175.080 175.080 174.372 0.708 RESID 114 (L): CA 53.401 53.401 53.610 -0.209 RESID 114 (L): CB 47.370 47.370 46.299 1.071 RESID 114 (L): H 8.974 8.974 8.619 0.355 RESID 115 (L): N 128.323 128.323 124.669 3.654 RESID 115 (L): HA 5.432 5.432 5.159 0.273 RESID 115 (L): C 176.660 176.660 175.465 1.195 RESID 115 (L): CA 53.077 53.077 53.719 -0.642 RESID 115 (L): CB 44.584 44.584 45.918 -1.334 RESID 115 (L): H 9.874 9.874 9.341 0.533 RESID 116 (D): N 119.834 119.834 122.257 -2.423 RESID 116 (D): HA 4.935 4.935 4.958 -0.024 RESID 116 (D): C 176.898 176.898 177.350 -0.452 RESID 116 (D): CA 52.305 52.305 53.435 -1.130 RESID 116 (D): CB 41.028 41.028 42.631 -1.603 RESID 116 (D): H 9.357 9.357 8.867 0.490 RESID 117 (R): N 113.356 113.356 120.502 -7.146 RESID 117 (R): HA 3.717 3.717 4.133 -0.416 RESID 117 (R): C 177.105 177.105 177.100 0.005 RESID 117 (R): CA 58.185 58.185 59.478 -1.293 RESID 117 (R): CB 30.437 30.437 29.939 0.498 RESID 117 (R): H 7.697 7.697 8.122 -0.425 RESID 118 (D): N 117.226 117.226 115.937 1.289 RESID 118 (D): HA 4.895 4.895 4.606 0.289 RESID 118 (D): C 176.657 176.657 176.315 0.342 RESID 118 (D): CA 53.517 53.517 54.079 -0.562 RESID 118 (D): CB 42.556 42.556 41.026 1.530 RESID 118 (D): H 8.456 8.456 8.074 0.382 RESID 119 (G): N 109.074 109.074 107.781 1.293 RESID 119 (G): C 173.355 173.355 174.130 -0.775 RESID 119 (G): CA 46.256 46.256 45.369 0.887 RESID 119 (G): H 8.183 8.183 8.502 -0.319 RESID 120 (K): N 120.744 120.744 121.759 -1.015 RESID 120 (K): HA 4.533 4.533 4.416 0.117 RESID 120 (K): C 177.229 177.229 176.358 0.871 RESID 120 (K): CA 55.287 55.287 55.451 -0.164 RESID 120 (K): CB 32.581 32.581 32.445 0.136 RESID 120 (K): H 8.449 8.449 7.489 0.960 RESID 121 (I): N 121.221 121.221 127.433 -6.212 RESID 121 (I): HA 3.886 3.886 3.873 0.013 RESID 121 (I): C 177.819 177.819 176.585 1.234 RESID 121 (I): CA 63.915 63.915 63.461 0.454 RESID 121 (I): CB 39.390 39.390 37.342 2.048 RESID 121 (I): H 8.715 8.715 8.712 0.003 RESID 122 (I): N 127.165 127.165 129.447 -2.282 RESID 122 (I): HA 4.341 4.341 4.096 0.245 RESID 122 (I): C 176.978 176.978 176.620 0.358 RESID 122 (I): CA 63.719 63.719 63.022 0.697 RESID 122 (I): CB 38.652 38.652 38.791 -0.139 RESID 122 (I): H 8.974 8.974 8.856 0.118 RESID 123 (S): N 111.227 111.227 113.782 -2.555 RESID 123 (S): HA 4.738 4.738 4.788 -0.050 RESID 123 (S): C 174.184 174.184 173.794 0.390 RESID 123 (S): CA 57.383 57.383 57.483 -0.100 RESID 123 (S): CB 65.326 65.326 65.739 -0.413 RESID 123 (S): H 7.850 7.850 8.117 -0.267 RESID 124 (A): N 131.373 131.373 125.676 5.697 RESID 124 (A): HA 4.485 4.485 4.322 0.163 RESID 124 (A): C 175.147 175.147 175.928 -0.781 RESID 124 (A): CA 53.035 53.035 54.076 -1.041 RESID 124 (A): CB 18.662 18.662 19.122 -0.460 RESID 124 (A): H 9.384 9.384 8.691 0.693 RESID 125 (N): N 119.476 119.476 112.448 7.028 RESID 125 (N): HA 5.056 5.056 5.359 -0.303 RESID 125 (N): C 173.593 173.593 174.359 -0.766 RESID 125 (N): CA 52.352 52.352 51.954 0.398 RESID 125 (N): CB 38.304 38.304 40.554 -2.250 RESID 125 (N): H 8.191 8.191 7.708 0.483 RESID 126 (M): N 122.705 122.705 120.560 2.145 RESID 126 (M): HA 4.585 4.585 4.863 -0.278 RESID 126 (M): C 175.215 175.215 176.287 -1.072 RESID 126 (M): CA 53.849 53.849 55.404 -1.555 RESID 126 (M): CB 31.312 31.312 33.645 -2.333 RESID 126 (M): H 8.376 8.376 9.399 -1.023 RESID 127 (T): N 111.016 111.016 110.792 0.224 RESID 127 (T): HA 4.291 4.291 4.083 0.208 RESID 127 (T): C 174.574 174.574 173.008 1.566 RESID 127 (T): CA 62.085 62.085 62.368 -0.283 RESID 127 (T): CB 69.733 69.733 71.441 -1.708 RESID 127 (T): H 7.714 7.714 7.826 -0.112 RESID 128 (R): N 118.722 118.722 120.876 -2.154 RESID 128 (R): HA 3.308 3.308 4.598 -1.290 RESID 128 (R): C 176.978 176.978 173.659 3.319 RESID 128 (R): CA 54.727 54.727 53.787 0.940 RESID 128 (R): CB 29.598 29.598 32.091 -2.493 RESID 128 (R): H 8.658 8.658 8.148 0.510 RESID 129 (P): HA 3.933 3.933 4.853 -0.920 RESID 129 (P): C 175.794 175.794 176.147 -0.353 RESID 129 (P): CA 66.549 66.549 64.082 2.467 RESID 129 (P): CB 31.677 31.677 32.053 -0.376 RESID 130 (S): N 108.696 108.696 106.912 1.784 RESID 130 (S): HA 3.988 3.988 4.546 -0.558 RESID 130 (S): C 174.445 174.445 173.054 1.391 RESID 130 (S): CA 58.911 58.911 56.876 2.035 RESID 130 (S): CB 62.680 62.680 63.837 -1.157 RESID 130 (S): H 8.375 8.375 8.018 0.356 RESID 131 (D): N 126.377 126.377 122.910 3.467 RESID 131 (D): HA 4.872 4.872 4.838 0.034 RESID 131 (D): C 176.879 176.879 176.135 0.744 RESID 131 (D): CA 51.195 51.195 52.302 -1.107 RESID 131 (D): CB 42.816 42.816 41.166 1.650 RESID 131 (D): H 7.514 7.514 7.495 0.019 RESID 132 (P): HA 4.392 4.392 4.176 0.216 RESID 132 (P): C 178.097 178.097 178.220 -0.123 RESID 132 (P): CA 65.079 65.079 65.022 0.057 RESID 132 (P): CB 32.409 32.409 32.043 0.366 RESID 133 (K): N 116.306 116.306 118.030 -1.724 RESID 133 (K): HA 3.958 3.958 4.297 -0.339 RESID 133 (K): C 179.532 179.532 179.032 0.500 RESID 133 (K): CA 58.521 58.521 59.224 -0.703 RESID 133 (K): CB 32.191 32.191 32.186 0.005 RESID 133 (K): H 8.842 8.842 8.144 0.698 RESID 134 (T): N 120.833 120.833 116.205 4.628 RESID 134 (T): HA 3.147 3.147 3.820 -0.673 RESID 134 (T): C 173.356 173.356 175.024 -1.668 RESID 134 (T): CA 66.383 66.383 65.918 0.465 RESID 134 (T): CB 66.847 66.847 68.409 -1.562 RESID 134 (T): H 8.292 8.292 8.577 -0.285 RESID 135 (A): N 121.720 121.720 123.310 -1.590 RESID 135 (A): HA 3.583 3.583 3.306 0.277 RESID 135 (A): C 178.902 178.902 178.903 -0.001 RESID 135 (A): CA 54.999 54.999 54.920 0.079 RESID 135 (A): CB 17.775 17.775 18.149 -0.374 RESID 135 (A): H 7.030 7.030 7.452 -0.422 RESID 136 (E): N 114.623 114.623 116.710 -2.087 RESID 136 (E): HA 3.922 3.922 3.860 0.062 RESID 136 (E): C 179.199 179.199 178.532 0.667 RESID 136 (E): CA 59.837 59.837 58.728 1.109 RESID 136 (E): CB 29.786 29.786 28.838 0.948 RESID 136 (E): H 7.216 7.216 8.274 -1.058 RESID 137 (K): N 120.789 120.789 120.573 0.216 RESID 137 (K): HA 4.204 4.204 3.977 0.227 RESID 137 (K): C 178.834 178.834 178.674 0.160 RESID 137 (K): CA 57.343 57.343 58.563 -1.220 RESID 137 (K): CB 30.463 30.463 31.693 -1.230 RESID 137 (K): H 7.681 7.681 7.260 0.421 RESID 138 (F): N 118.373 118.373 117.550 0.823 RESID 138 (F): HA 4.033 4.033 3.993 0.040 RESID 138 (F): C 178.027 178.027 178.051 -0.024 RESID 138 (F): CA 57.507 57.507 59.792 -2.285 RESID 138 (F): CB 35.889 35.889 37.199 -1.310 RESID 138 (F): H 8.059 8.059 7.292 0.767 RESID 139 (N): N 117.611 117.611 117.293 0.318 RESID 139 (N): HA 4.404 4.404 4.429 -0.025 RESID 139 (N): C 178.190 178.190 177.769 0.421 RESID 139 (N): CA 56.224 56.224 56.176 0.048 RESID 139 (N): CB 36.734 36.734 37.839 -1.105 RESID 139 (N): H 8.683 8.683 7.941 0.742 RESID 140 (E): N 121.432 121.432 121.104 0.328 RESID 140 (E): HA 4.005 4.005 4.026 -0.021 RESID 140 (E): C 179.751 179.751 179.295 0.456 RESID 140 (E): CA 59.310 59.310 59.231 0.079 RESID 140 (E): CB 30.055 30.055 29.611 0.444 RESID 140 (E): H 7.868 7.868 8.059 -0.191 RESID 141 (L): N 119.968 119.968 118.693 1.275 RESID 141 (L): HA 4.016 4.016 4.008 0.008 RESID 141 (L): C 179.293 179.293 178.866 0.427 RESID 141 (L): CA 57.436 57.436 57.522 -0.086 RESID 141 (L): CB 41.183 41.183 41.845 -0.662 RESID 141 (L): H 8.303 8.303 8.206 0.097 RESID 142 (L): N 115.040 115.040 116.466 -1.426 RESID 142 (L): HA 4.384 4.384 4.337 0.047 RESID 142 (L): C 178.002 178.002 177.824 0.178 RESID 142 (L): CA 55.279 55.279 55.469 -0.191 RESID 142 (L): CB 42.646 42.646 42.688 -0.042 RESID 142 (L): H 8.230 8.230 7.821 0.409 RESID 143 (G): N 108.977 108.977 106.555 2.422 RESID 143 (G): C 175.216 175.216 174.708 0.508 RESID 143 (G): CA 46.741 46.741 45.474 1.267 RESID 143 (G): H 7.762 7.762 7.824 -0.062 RESID 144 (L): N 119.660 119.660 119.133 0.527 RESID 144 (L): HA 4.488 4.488 4.479 0.009 RESID 144 (L): C 177.375 177.375 176.780 0.595 RESID 144 (L): CA 54.525 54.525 55.811 -1.286 RESID 144 (L): CB 42.773 42.773 42.613 0.160 RESID 144 (L): H 8.241 8.241 8.322 -0.081 RESID 145 (E): N 119.959 119.959 118.721 1.238 RESID 145 (E): HA 4.241 4.241 4.110 0.131 RESID 145 (E): C 177.075 177.075 176.404 0.671 RESID 145 (E): CA 56.799 56.799 57.693 -0.894 RESID 145 (E): CB 30.168 30.168 30.248 -0.080 RESID 145 (E): H 8.410 8.410 7.427 0.983 RESID 146 (G): N 109.412 109.412 111.401 -1.989 RESID 146 (G): C 174.276 174.276 174.119 0.157 RESID 146 (G): CA 45.445 45.445 45.276 0.169 RESID 146 (G): H 8.422 8.422 8.228 0.194 RESID 151 (H): HA 4.656 4.656 4.705 -0.049 RESID 151 (H): C 173.990 173.990 174.691 -0.701 RESID 151 (H): CA 56.044 56.044 56.472 -0.428 RESID 151 (H): CB 30.076 30.076 31.143 -1.067 N HA C CA CB H RESID 3 (L): ----- 0.114 0.281 1.290 3.616 ----- RESID 4 (R): -0.655 -0.114 -0.805 -0.522 -0.612 0.097 RESID 5 (S): 1.853 -0.004 -0.529 -0.134 0.373 -0.103 RESID 6 (G): 2.273 ----- -0.534 0.344 ----- -0.206 RESID 7 (N): -0.496 -0.143 -1.506 0.461 -0.413 0.676 RESID 8 (P): ----- 0.161 -0.599 -1.363 0.210 ----- RESID 9 (S): 4.191 0.478 0.207 -1.212 1.567 0.030 RESID 10 (A): 3.079 0.434 1.068 1.192 2.815 0.197 RESID 11 (A): -3.444 -0.265 0.801 0.405 -2.211 -0.232 RESID 12 (S): 1.299 -0.492 1.244 0.228 -1.036 0.281 RESID 13 (F): -0.154 0.070 1.769 -0.194 -0.211 -0.639 RESID 14 (S): 0.136 -0.058 -0.314 -0.037 0.268 -0.492 RESID 15 (Y): -1.382 0.166 -0.912 0.563 1.729 -0.545 RESID 16 (P): ----- 0.347 0.294 -0.342 0.745 ----- RESID 17 (D): -5.872 0.825 2.556 -1.597 -1.000 -0.113 RESID 18 (I): -3.253 0.701 -0.971 -2.940 0.990 0.150 RESID 19 (N): 1.967 0.372 -0.003 -0.993 0.849 -0.478 RESID 20 (G): 0.978 ----- 0.975 0.645 ----- 0.019 RESID 21 (K): 3.549 -0.168 0.695 0.808 -0.435 1.169 RESID 22 (T): -3.528 -0.414 0.209 -0.248 0.226 -0.152 RESID 23 (V): 2.167 -0.219 0.494 2.580 -1.885 -0.181 RESID 24 (S): -2.086 0.194 2.628 -0.511 -0.006 -0.528 RESID 25 (L): 4.268 -0.328 2.412 2.961 -1.543 0.206 RESID 26 (A): -0.756 -0.006 0.591 0.339 -0.776 0.828 RESID 27 (D): -1.274 0.047 0.082 0.205 0.522 -0.163 RESID 28 (L): 0.776 0.385 -0.661 -0.452 -0.369 -0.136 RESID 29 (K): -0.852 -0.126 0.237 0.715 0.609 -0.322 RESID 30 (G): 2.296 ----- 0.337 -0.306 ----- 0.523 RESID 31 (K): 0.005 -0.482 -2.175 -0.186 1.916 0.087 RESID 32 (Y): -6.665 -0.331 -0.479 -0.594 -0.169 -1.810 RESID 33 (I): -1.774 0.367 0.146 0.277 0.266 -0.606 RESID 34 (Y): 2.385 0.312 0.874 -0.041 -1.854 -0.337 RESID 35 (I): -0.164 0.184 0.284 0.042 1.085 1.022 RESID 36 (D): -2.024 -1.054 -1.128 -0.127 -3.099 -0.029 RESID 37 (V): 7.679 0.042 -0.811 1.372 -0.891 0.617 RESID 38 (W): -3.125 0.169 -1.418 0.764 3.006 0.159 RESID 39 (A): -9.450 -0.640 2.394 1.323 1.087 -1.095 RESID 40 (T): -3.001 -0.435 0.096 0.949 0.672 0.691 RESID 41 (W): -6.210 -0.134 0.534 -1.116 2.088 -1.225 RESID 42 (C): 3.562 0.481 -0.258 -0.613 -2.180 -0.536 RESID 43 (G): 12.860 ----- ----- 3.977 ----- 2.160 RESID 44 (P): ----- 0.132 1.593 0.549 1.399 ----- RESID 45 (C): -1.004 0.266 1.904 2.039 1.153 0.051 RESID 46 (R): 0.692 -0.142 2.380 1.902 -0.118 0.118 RESID 47 (G): -1.650 ----- 0.048 0.661 ----- 0.156 RESID 48 (E): -4.717 0.148 -1.748 -1.225 1.439 -0.604 RESID 49 (L): -2.760 0.037 0.454 -1.404 -0.479 -0.463 RESID 50 (P): ----- 0.153 1.660 0.259 -0.095 ----- RESID 51 (A): 1.520 0.049 1.153 0.231 0.082 -0.082 RESID 52 (L): 0.838 -0.034 -0.556 0.819 0.282 -0.192 RESID 53 (K): 0.001 -0.149 -0.022 0.108 0.201 0.049 RESID 54 (E): -1.374 0.046 0.437 0.212 0.202 -0.268 RESID 55 (L): 1.067 -0.032 -0.178 -0.158 1.015 0.467 RESID 56 (E): -0.897 0.073 0.402 -0.169 -1.783 -0.154 RESID 57 (E): -0.891 -0.058 1.240 1.087 0.139 -0.308 RESID 58 (K): 1.546 -0.031 1.149 0.462 0.106 0.728 RESID 59 (Y): -2.834 -0.259 0.322 2.518 -1.173 -0.128 RESID 60 (A): 2.834 0.109 1.325 0.873 0.610 -0.319 RESID 61 (G): -0.004 ----- -0.051 1.125 ----- 0.784 RESID 62 (K): -2.627 0.355 3.475 -1.394 0.203 0.176 RESID 63 (D): 2.414 -0.184 -0.286 1.348 -1.535 0.093 RESID 64 (I): 3.092 0.220 1.171 0.076 1.120 1.326 RESID 65 (H): -0.329 0.147 0.105 0.649 3.466 0.590 RESID 66 (F): -2.505 0.413 0.522 -0.795 1.057 0.064 RESID 67 (V): -0.631 -0.102 -1.135 -0.199 1.477 -0.576 RESID 68 (S): 0.341 0.060 0.051 -0.517 1.201 0.324 RESID 69 (L): -0.937 -1.308 -0.472 -0.674 -2.649 0.166 RESID 70 (S): -3.633 -0.243 1.273 -0.749 -0.553 -0.678 RESID 71 (C): -2.928 0.637 -0.263 -3.073 0.639 -0.472 RESID 72 (D): -0.404 -0.517 -0.089 0.968 0.142 0.981 RESID 73 (K): ----- 0.009 0.703 0.149 0.022 ----- RESID 74 (N): -1.683 0.143 -0.355 -1.198 0.207 0.367 RESID 75 (K): 0.493 -0.276 0.408 0.635 0.620 0.265 RESID 76 (K): -2.204 -0.256 -0.006 -1.472 -0.336 -0.358 RESID 77 (A): 0.401 -0.245 1.284 0.442 -0.258 -1.139 RESID 78 (W): -1.105 -0.194 -1.237 2.882 -2.717 -0.115 RESID 79 (E): -1.169 -0.478 1.597 -0.551 1.136 -0.131 RESID 80 (N): -0.824 -0.176 -0.744 0.706 -0.088 0.011 RESID 81 (M): -2.147 -0.035 0.194 1.102 -0.383 0.129 RESID 82 (V): -1.175 -0.169 2.078 1.118 0.312 0.014 RESID 83 (T): -4.883 -0.016 1.106 -1.073 0.647 0.034 RESID 84 (K): 2.244 -0.066 0.385 1.627 -0.116 1.027 RESID 85 (D): -0.009 0.102 -0.292 -0.939 -1.438 -0.193 RESID 86 (Q): 2.627 0.024 0.148 -0.147 0.407 -0.128 RESID 87 (L): -1.608 -0.028 1.827 -0.316 -0.730 0.300 RESID 88 (K): 1.149 0.200 1.603 0.188 -1.377 0.389 RESID 89 (G): 0.702 ----- 0.265 0.614 ----- 0.425 RESID 90 (I): -0.799 0.127 1.574 1.141 -0.353 0.774 RESID 91 (Q): 1.324 0.044 0.042 0.819 -1.208 0.232 RESID 92 (L): 1.533 0.511 1.475 -0.476 -0.427 -0.123 RESID 93 (H): -1.579 -1.035 -0.141 0.861 -0.555 -1.012 RESID 94 (M): -4.611 0.358 1.271 -1.907 0.506 -0.518 RESID 95 (G): -1.473 ----- -0.277 0.103 ----- -2.451 RESID 96 (T): -3.214 -0.121 0.304 -1.271 -1.086 0.775 RESID 97 (D): -1.901 -0.280 2.630 1.609 3.536 -0.287 RESID 98 (R): 5.998 -0.085 -0.158 0.564 2.243 1.277 RESID 99 (T): 0.484 -0.189 1.648 2.622 0.144 0.300 RESID 100 (F): 2.922 -0.257 -0.169 0.298 2.050 0.042 RESID 101 (M): -3.388 -0.102 0.557 -1.195 0.283 -0.174 RESID 102 (D): -1.807 0.120 1.986 -0.363 -0.555 0.908 RESID 103 (A): 2.815 -0.051 0.296 0.920 -0.340 0.023 RESID 104 (Y): -2.426 -0.427 -1.382 -0.044 -0.968 -0.887 RESID 105 (L): 2.507 -0.002 0.886 -0.122 -1.329 -0.172 RESID 106 (I): -0.432 0.155 0.147 -0.292 0.851 0.997 RESID 107 (N): 0.694 0.059 -0.563 -0.542 -1.785 0.132 RESID 108 (G): -2.771 ----- -2.258 0.082 ----- -0.680 RESID 109 (I): -7.797 -0.164 -0.722 2.226 1.890 0.414 RESID 110 (P): ----- 0.156 -0.169 -0.404 4.126 ----- RESID 111 (R): 0.194 0.541 -3.483 0.116 1.103 -0.663 RESID 112 (F): 6.534 0.704 0.528 0.039 1.379 1.549 RESID 113 (I): 1.253 -0.227 -0.668 0.688 1.973 0.124 RESID 114 (L): 0.001 0.818 0.708 -0.209 1.071 0.355 RESID 115 (L): 3.654 0.273 1.195 -0.642 -1.334 0.533 RESID 116 (D): -2.423 -0.024 -0.452 -1.130 -1.603 0.490 RESID 117 (R): -7.146 -0.416 0.005 -1.293 0.498 -0.425 RESID 118 (D): 1.289 0.289 0.342 -0.562 1.530 0.382 RESID 119 (G): 1.293 ----- -0.775 0.887 ----- -0.319 RESID 120 (K): -1.015 0.117 0.871 -0.164 0.136 0.960 RESID 121 (I): -6.212 0.013 1.234 0.454 2.048 0.003 RESID 122 (I): -2.282 0.245 0.358 0.697 -0.139 0.118 RESID 123 (S): -2.555 -0.050 0.390 -0.100 -0.413 -0.267 RESID 124 (A): 5.697 0.163 -0.781 -1.041 -0.460 0.693 RESID 125 (N): 7.028 -0.303 -0.766 0.398 -2.250 0.483 RESID 126 (M): 2.145 -0.278 -1.072 -1.555 -2.333 -1.023 RESID 127 (T): 0.224 0.208 1.566 -0.283 -1.708 -0.112 RESID 128 (R): -2.154 -1.290 3.319 0.940 -2.493 0.510 RESID 129 (P): ----- -0.920 -0.353 2.467 -0.376 ----- RESID 130 (S): 1.784 -0.558 1.391 2.035 -1.157 0.356 RESID 131 (D): 3.467 0.034 0.744 -1.107 1.650 0.019 RESID 132 (P): ----- 0.216 -0.123 0.057 0.366 ----- RESID 133 (K): -1.724 -0.339 0.500 -0.703 0.005 0.698 RESID 134 (T): 4.628 -0.673 -1.668 0.465 -1.562 -0.285 RESID 135 (A): -1.590 0.277 -0.001 0.079 -0.374 -0.422 RESID 136 (E): -2.087 0.062 0.667 1.109 0.948 -1.058 RESID 137 (K): 0.216 0.227 0.160 -1.220 -1.230 0.421 RESID 138 (F): 0.823 0.040 -0.024 -2.285 -1.310 0.767 RESID 139 (N): 0.318 -0.025 0.421 0.048 -1.105 0.742 RESID 140 (E): 0.328 -0.021 0.456 0.079 0.444 -0.191 RESID 141 (L): 1.275 0.008 0.427 -0.086 -0.662 0.097 RESID 142 (L): -1.426 0.047 0.178 -0.191 -0.042 0.409 RESID 143 (G): 2.422 ----- 0.508 1.267 ----- -0.062 RESID 144 (L): 0.527 0.009 0.595 -1.286 0.160 -0.081 RESID 145 (E): 1.238 0.131 0.671 -0.894 -0.080 0.983 RESID 146 (G): -1.989 ----- 0.157 0.169 ----- 0.194 RESID 151 (H): ----- -0.049 -0.701 -0.428 -1.067 ----- DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 135 Average Difference: 0.193 +/- 3.097 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 158 Average Difference: -0.024 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.125 ppm Count: 144 Average Difference: -0.322 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 146 Average Difference: -0.123 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.348 ppm Count: 134 Average Difference: -0.060 +/- 1.352 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 135 Average Difference: -0.054 +/- 0.627 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.280 -0.159 RESID 2 (S): CA 57.293 57.293 58.843 -1.550 RESID 2 (S): CB 63.545 63.545 63.249 0.296 RESID 3 (L): HA 4.432 4.432 4.863 -0.431 RESID 3 (L): C 177.383 177.383 176.212 1.171 RESID 3 (L): CA 55.575 55.575 54.509 1.066 RESID 3 (L): CB 42.584 42.584 43.151 -0.567 RESID 4 (R): N 122.080 122.080 124.985 -2.905 RESID 4 (R): HA 4.384 4.384 4.276 0.108 RESID 4 (R): C 176.410 176.410 175.522 0.888 RESID 4 (R): CA 56.269 56.269 56.591 -0.322 RESID 4 (R): CB 30.842 30.842 30.701 0.141 RESID 4 (R): H 8.410 8.410 8.825 -0.415 RESID 5 (S): N 117.023 117.023 114.242 2.781 RESID 5 (S): HA 4.423 4.423 4.653 -0.230 RESID 5 (S): C 175.039 175.039 174.710 0.329 RESID 5 (S): CA 58.605 58.605 58.247 0.358 RESID 5 (S): CB 64.044 64.044 64.406 -0.362 RESID 5 (S): H 8.292 8.292 8.000 0.292 RESID 6 (G): N 110.718 110.718 115.127 -4.409 RESID 6 (G): C 173.654 173.654 173.385 0.269 RESID 6 (G): CA 45.273 45.273 45.339 -0.066 RESID 6 (G): H 8.446 8.446 8.727 -0.281 RESID 7 (N): N 119.287 119.287 119.729 -0.442 RESID 7 (N): HA 5.024 5.024 4.899 0.125 RESID 7 (N): C 173.672 173.672 172.089 1.583 RESID 7 (N): CA 51.357 51.357 51.563 -0.207 RESID 7 (N): CB 38.927 38.927 39.636 -0.709 RESID 7 (N): H 8.273 8.273 8.346 -0.073 RESID 8 (P): HA 4.447 4.447 4.664 -0.217 RESID 8 (P): C 176.899 176.899 177.199 -0.300 RESID 8 (P): CA 63.429 63.429 62.599 0.831 RESID 8 (P): CB 32.216 32.216 32.446 -0.230 RESID 9 (S): N 115.642 115.642 119.323 -3.681 RESID 9 (S): HA 4.415 4.415 4.239 0.176 RESID 9 (S): C 174.714 174.714 174.489 0.225 RESID 9 (S): CA 58.488 58.488 59.284 -0.796 RESID 9 (S): CB 64.048 64.048 61.771 2.277 RESID 9 (S): H 8.336 8.336 8.514 -0.178 RESID 10 (A): N 126.808 126.808 125.208 1.600 RESID 10 (A): HA 4.262 4.262 4.372 -0.110 RESID 10 (A): C 177.233 177.233 177.028 0.205 RESID 10 (A): CA 53.230 53.230 53.679 -0.449 RESID 10 (A): CB 19.187 19.187 17.609 1.578 RESID 10 (A): H 8.137 8.137 8.303 -0.166 RESID 11 (A): N 120.449 120.449 117.538 2.911 RESID 11 (A): HA 4.261 4.261 4.541 -0.280 RESID 11 (A): C 177.469 177.469 176.552 0.917 RESID 11 (A): CA 52.475 52.475 51.742 0.733 RESID 11 (A): CB 19.485 19.485 19.744 -0.259 RESID 11 (A): H 7.851 7.851 8.432 -0.581 RESID 12 (S): N 114.186 114.186 111.863 2.323 RESID 12 (S): HA 4.312 4.312 4.620 -0.308 RESID 12 (S): C 173.593 173.593 172.614 0.979 RESID 12 (S): CA 58.099 58.099 58.010 0.089 RESID 12 (S): CB 63.320 63.320 65.970 -2.650 RESID 12 (S): H 7.990 7.990 7.871 0.119 RESID 13 (F): N 118.092 118.092 118.896 -0.804 RESID 13 (F): HA 4.780 4.780 4.630 0.150 RESID 13 (F): C 174.220 174.220 173.138 1.082 RESID 13 (F): CA 56.717 56.717 56.884 -0.167 RESID 13 (F): CB 41.151 41.151 40.880 0.271 RESID 13 (F): H 7.147 7.147 7.747 -0.600 RESID 14 (S): N 116.456 116.456 115.018 1.438 RESID 14 (S): HA 5.162 5.162 5.045 0.117 RESID 14 (S): C 172.626 172.626 172.542 0.084 RESID 14 (S): CA 57.390 57.390 57.849 -0.459 RESID 14 (S): CB 64.518 64.518 65.549 -1.031 RESID 14 (S): H 7.616 7.616 7.942 -0.326 RESID 15 (Y): N 122.384 122.384 123.727 -1.343 RESID 15 (Y): HA 5.206 5.206 4.876 0.330 RESID 15 (Y): C 172.543 172.543 172.894 -0.351 RESID 15 (Y): CA 55.946 55.946 56.575 -0.629 RESID 15 (Y): CB 43.227 43.227 41.974 1.253 RESID 15 (Y): H 8.558 8.558 9.282 -0.724 RESID 16 (P): HA 5.109 5.109 5.087 0.022 RESID 16 (P): C 176.475 176.475 176.466 0.009 RESID 16 (P): CA 61.981 61.981 61.849 0.132 RESID 16 (P): CB 32.662 32.662 32.157 0.505 RESID 17 (D): N 119.834 119.834 124.987 -5.153 RESID 17 (D): HA 5.739 5.739 4.992 0.747 RESID 17 (D): C 180.740 180.740 178.442 2.298 RESID 17 (D): CA 51.717 51.717 53.773 -2.056 RESID 17 (D): CB 42.561 42.561 43.569 -1.008 RESID 17 (D): H 8.643 8.643 8.709 -0.066 RESID 18 (I): N 118.340 118.340 123.936 -5.596 RESID 18 (I): HA 4.451 4.451 3.966 0.485 RESID 18 (I): C 175.742 175.742 176.618 -0.876 RESID 18 (I): CA 61.894 61.894 64.132 -2.238 RESID 18 (I): CB 39.240 39.240 38.308 0.932 RESID 18 (I): H 8.450 8.450 8.359 0.091 RESID 19 (N): N 119.377 119.377 117.172 2.205 RESID 19 (N): HA 5.015 5.015 4.604 0.411 RESID 19 (N): C 175.892 175.892 176.022 -0.130 RESID 19 (N): CA 53.307 53.307 54.638 -1.331 RESID 19 (N): CB 39.825 39.825 39.123 0.702 RESID 19 (N): H 8.376 8.376 8.760 -0.384 RESID 20 (G): N 109.535 109.535 108.079 1.456 RESID 20 (G): C 174.285 174.285 173.206 1.079 RESID 20 (G): CA 45.793 45.793 44.959 0.834 RESID 20 (G): H 8.539 8.539 8.498 0.041 RESID 21 (K): N 124.675 124.675 121.058 3.617 RESID 21 (K): HA 4.443 4.443 4.637 -0.194 RESID 21 (K): C 176.537 176.537 175.863 0.674 RESID 21 (K): CA 55.444 55.444 54.379 1.065 RESID 21 (K): CB 32.754 32.754 33.729 -0.975 RESID 21 (K): H 8.608 8.608 7.536 1.072 RESID 22 (T): N 120.666 120.666 123.682 -3.016 RESID 22 (T): HA 4.087 4.087 4.190 -0.103 RESID 22 (T): C 174.431 174.431 173.947 0.484 RESID 22 (T): CA 64.292 64.292 63.678 0.614 RESID 22 (T): CB 69.069 69.069 68.171 0.898 RESID 22 (T): H 8.595 8.595 8.851 -0.256 RESID 23 (V): N 131.207 131.207 130.009 1.198 RESID 23 (V): HA 4.192 4.192 4.302 -0.110 RESID 23 (V): C 174.244 174.244 174.675 -0.431 RESID 23 (V): CA 62.456 62.456 61.036 1.420 RESID 23 (V): CB 33.791 33.791 32.804 0.987 RESID 23 (V): H 8.937 8.937 8.990 -0.053 RESID 24 (S): N 120.787 120.787 122.725 -1.938 RESID 24 (S): HA 5.407 5.407 4.991 0.416 RESID 24 (S): C 176.169 176.169 174.723 1.446 RESID 24 (S): CA 55.135 55.135 56.574 -1.439 RESID 24 (S): CB 65.646 65.646 65.541 0.105 RESID 24 (S): H 8.554 8.554 8.466 0.088 RESID 25 (L): N 124.332 124.332 121.260 3.072 RESID 25 (L): HA 3.687 3.687 3.801 -0.114 RESID 25 (L): C 179.364 179.364 176.975 2.389 RESID 25 (L): CA 58.217 58.217 55.731 2.486 RESID 25 (L): CB 40.538 40.538 41.504 -0.966 RESID 25 (L): H 7.811 7.811 8.432 -0.621 RESID 26 (A): N 119.799 119.799 118.640 1.159 RESID 26 (A): HA 3.993 3.993 4.017 -0.024 RESID 26 (A): C 179.719 179.719 178.789 0.930 RESID 26 (A): CA 54.663 54.663 53.816 0.847 RESID 26 (A): CB 18.323 18.323 18.652 -0.329 RESID 26 (A): H 8.099 8.099 8.029 0.070 RESID 27 (D): N 116.553 116.553 119.942 -3.389 RESID 27 (D): HA 4.473 4.473 4.443 0.030 RESID 27 (D): C 176.915 176.915 177.227 -0.312 RESID 27 (D): CA 56.251 56.251 56.346 -0.095 RESID 27 (D): CB 40.788 40.788 41.092 -0.304 RESID 27 (D): H 7.572 7.572 7.701 -0.129 RESID 28 (L): N 118.950 118.950 117.449 1.501 RESID 28 (L): HA 4.233 4.233 4.384 -0.151 RESID 28 (L): C 175.542 175.542 175.921 -0.379 RESID 28 (L): CA 53.706 53.706 54.012 -0.306 RESID 28 (L): CB 41.049 41.049 42.414 -1.365 RESID 28 (L): H 7.363 7.363 7.357 0.006 RESID 29 (K): N 118.429 118.429 119.506 -1.077 RESID 29 (K): HA 4.352 4.352 4.295 0.057 RESID 29 (K): C 178.063 178.063 177.636 0.427 RESID 29 (K): CA 57.777 57.777 57.796 -0.019 RESID 29 (K): CB 33.440 33.440 33.010 0.430 RESID 29 (K): H 6.780 6.780 7.209 -0.429 RESID 30 (G): N 112.426 112.426 109.961 2.465 RESID 30 (G): C 173.801 173.801 173.153 0.648 RESID 30 (G): CA 44.611 44.611 45.139 -0.528 RESID 30 (G): H 9.398 9.398 8.800 0.598 RESID 31 (K): N 119.295 119.295 120.214 -0.919 RESID 31 (K): HA 4.152 4.152 4.461 -0.309 RESID 31 (K): C 173.862 173.862 176.277 -2.415 RESID 31 (K): CA 55.188 55.188 54.221 0.967 RESID 31 (K): CB 36.968 36.968 34.988 1.980 RESID 31 (K): H 7.496 7.496 7.624 -0.128 RESID 32 (Y): N 116.984 116.984 120.159 -3.175 RESID 32 (Y): HA 4.157 4.157 4.537 -0.380 RESID 32 (Y): C 175.226 175.226 175.779 -0.553 RESID 32 (Y): CA 60.590 60.590 60.166 0.424 RESID 32 (Y): CB 39.121 39.121 38.629 0.492 RESID 32 (Y): H 7.521 7.521 8.928 -1.407 RESID 33 (I): N 118.052 118.052 122.524 -4.472 RESID 33 (I): HA 4.907 4.907 4.928 -0.021 RESID 33 (I): C 174.308 174.308 174.921 -0.613 RESID 33 (I): CA 60.702 60.702 60.000 0.702 RESID 33 (I): CB 41.616 41.616 39.707 1.909 RESID 33 (I): H 8.467 8.467 8.464 0.003 RESID 34 (Y): N 130.242 130.242 128.732 1.510 RESID 34 (Y): HA 5.526 5.526 5.311 0.215 RESID 34 (Y): C 174.245 174.245 174.563 -0.318 RESID 34 (Y): CA 56.158 56.158 56.030 0.128 RESID 34 (Y): CB 40.133 40.133 40.543 -0.410 RESID 34 (Y): H 8.905 8.905 8.771 0.134 RESID 35 (I): N 128.697 128.697 129.803 -1.106 RESID 35 (I): HA 5.342 5.342 5.264 0.078 RESID 35 (I): C 174.520 174.520 174.706 -0.186 RESID 35 (I): CA 59.749 59.749 60.523 -0.774 RESID 35 (I): CB 40.899 40.899 39.125 1.774 RESID 35 (I): H 9.445 9.445 8.555 0.890 RESID 36 (D): N 123.675 123.675 128.584 -4.909 RESID 36 (D): HA 4.848 4.848 5.506 -0.658 RESID 36 (D): C 174.385 174.385 176.139 -1.754 RESID 36 (D): CA 51.294 51.294 52.366 -1.072 RESID 36 (D): CB 41.778 41.778 44.379 -2.601 RESID 36 (D): H 8.875 8.875 8.502 0.373 RESID 37 (V): N 127.159 127.159 126.502 0.657 RESID 37 (V): HA 4.959 4.959 4.815 0.144 RESID 37 (V): C 175.046 175.046 175.906 -0.860 RESID 37 (V): CA 62.245 62.245 62.063 0.182 RESID 37 (V): CB 31.807 31.807 31.011 0.796 RESID 37 (V): H 8.603 8.603 8.265 0.338 RESID 38 (W): N 124.161 124.161 127.459 -3.298 RESID 38 (W): HA 5.237 5.237 4.981 0.256 RESID 38 (W): C 171.995 171.995 173.741 -1.746 RESID 38 (W): CA 55.207 55.207 53.485 1.722 RESID 38 (W): CB 33.187 33.187 30.029 3.158 RESID 38 (W): H 8.562 8.562 8.375 0.187 RESID 39 (A): N 116.252 116.252 125.387 -9.135 RESID 39 (A): HA 3.678 3.678 3.493 0.185 RESID 39 (A): C 178.664 178.664 175.389 3.275 RESID 39 (A): CA 51.466 51.466 50.330 1.137 RESID 39 (A): CB 22.341 22.341 20.941 1.400 RESID 39 (A): H 6.757 6.757 7.859 -1.102 RESID 40 (T): N 114.321 114.321 113.827 0.494 RESID 40 (T): HA 3.907 3.907 4.301 -0.394 RESID 40 (T): C 175.885 175.885 174.392 1.493 RESID 40 (T): CA 65.447 65.447 63.539 1.908 RESID 40 (T): CB 70.106 70.106 68.545 1.561 RESID 40 (T): H 9.639 9.639 8.068 1.571 RESID 41 (W): N 114.483 114.483 117.899 -3.416 RESID 41 (W): HA 4.563 4.563 4.931 -0.368 RESID 41 (W): C 176.189 176.189 174.755 1.434 RESID 41 (W): CA 54.698 54.698 53.632 1.066 RESID 41 (W): CB 29.977 29.977 28.144 1.833 RESID 41 (W): H 6.401 6.401 6.946 -0.545 RESID 42 (C): N 123.536 123.536 119.687 3.849 RESID 42 (C): HA 4.568 4.568 4.849 -0.281 RESID 42 (C): C 175.726 175.726 175.693 0.033 RESID 42 (C): CA 58.700 58.700 57.197 1.503 RESID 42 (C): CB 27.121 27.121 29.482 -2.361 RESID 42 (C): H 6.883 6.883 7.173 -0.290 RESID 43 (G): N 120.977 120.977 113.022 7.955 RESID 43 (G): CA 49.204 49.204 46.738 2.466 RESID 43 (G): H 9.653 9.653 9.128 0.525 RESID 44 (P): HA 4.487 4.487 4.329 0.158 RESID 44 (P): C 179.956 179.956 178.943 1.013 RESID 44 (P): CA 65.642 65.642 64.749 0.893 RESID 44 (P): CB 32.578 32.578 31.610 0.968 RESID 45 (C): N 113.925 113.925 116.560 -2.635 RESID 45 (C): HA 4.313 4.313 4.301 0.012 RESID 45 (C): C 178.325 178.325 177.343 0.982 RESID 45 (C): CA 63.392 63.392 61.555 1.837 RESID 45 (C): CB 28.505 28.505 27.727 0.778 RESID 45 (C): H 7.676 7.676 8.219 -0.543 RESID 46 (R): N 120.336 120.336 120.144 0.192 RESID 46 (R): HA 4.069 4.069 4.198 -0.129 RESID 46 (R): C 180.446 180.446 178.985 1.461 RESID 46 (R): CA 59.785 59.785 58.944 0.841 RESID 46 (R): CB 29.868 29.868 29.654 0.214 RESID 46 (R): H 8.109 8.109 8.240 -0.131 RESID 47 (G): N 105.408 105.408 104.563 0.845 RESID 47 (G): C 175.258 175.258 175.029 0.229 RESID 47 (G): CA 46.594 46.594 46.197 0.397 RESID 47 (G): H 8.466 8.466 7.857 0.609 RESID 48 (E): N 116.343 116.343 118.707 -2.364 RESID 48 (E): HA 4.525 4.525 4.628 -0.103 RESID 48 (E): C 176.535 176.535 177.299 -0.764 RESID 48 (E): CA 55.792 55.792 55.152 0.640 RESID 48 (E): CB 30.982 30.982 30.213 0.769 RESID 48 (E): H 7.050 7.050 7.521 -0.471 RESID 49 (L): N 118.652 118.652 122.234 -3.582 RESID 49 (L): HA 4.152 4.152 4.134 0.018 RESID 49 (L): C 176.832 176.832 176.105 0.727 RESID 49 (L): CA 59.345 59.345 60.788 -1.443 RESID 49 (L): CB 38.496 38.496 39.230 -0.734 RESID 49 (L): H 7.385 7.385 7.585 -0.200 RESID 50 (P): HA 4.253 4.253 4.158 0.095 RESID 50 (P): C 179.744 179.744 178.347 1.397 RESID 50 (P): CA 66.559 66.559 66.208 0.351 RESID 50 (P): CB 30.762 30.762 30.911 -0.149 RESID 51 (A): N 120.418 120.418 118.711 1.707 RESID 51 (A): HA 4.145 4.145 4.110 0.035 RESID 51 (A): C 180.329 180.329 179.755 0.574 RESID 51 (A): CA 54.434 54.434 54.599 -0.165 RESID 51 (A): CB 18.370 18.370 18.353 0.017 RESID 51 (A): H 7.731 7.731 7.201 0.530 RESID 52 (L): N 121.506 121.506 119.946 1.560 RESID 52 (L): HA 3.988 3.988 3.744 0.243 RESID 52 (L): C 177.944 177.944 178.247 -0.303 RESID 52 (L): CA 58.327 58.327 58.032 0.295 RESID 52 (L): CB 42.382 42.382 41.975 0.407 RESID 52 (L): H 8.355 8.355 8.138 0.217 RESID 53 (K): N 119.732 119.732 117.605 2.127 RESID 53 (K): HA 3.903 3.903 3.926 -0.023 RESID 53 (K): C 179.030 179.030 178.760 0.270 RESID 53 (K): CA 59.846 59.846 59.362 0.484 RESID 53 (K): CB 32.211 32.211 31.874 0.337 RESID 53 (K): H 8.148 8.148 7.787 0.361 RESID 54 (E): N 117.779 117.779 121.012 -3.233 RESID 54 (E): HA 4.059 4.059 4.298 -0.239 RESID 54 (E): C 179.646 179.646 179.151 0.495 RESID 54 (E): CA 59.625 59.625 58.849 0.776 RESID 54 (E): CB 29.567 29.567 29.554 0.013 RESID 54 (E): H 7.585 7.585 7.795 -0.210 RESID 55 (L): N 120.581 120.581 120.575 0.006 RESID 55 (L): HA 4.193 4.193 4.099 0.094 RESID 55 (L): C 178.557 178.557 178.595 -0.038 RESID 55 (L): CA 58.235 58.235 57.979 0.256 RESID 55 (L): CB 43.011 43.011 41.846 1.165 RESID 55 (L): H 8.096 8.096 8.066 0.030 RESID 56 (E): N 118.023 118.023 119.427 -1.404 RESID 56 (E): HA 3.177 3.177 4.338 -1.161 RESID 56 (E): C 179.650 179.650 178.790 0.860 RESID 56 (E): CA 58.871 58.871 59.515 -0.644 RESID 56 (E): CB 26.985 26.985 29.246 -2.261 RESID 56 (E): H 8.181 8.181 7.719 0.462 RESID 57 (E): N 117.828 117.828 118.493 -0.665 RESID 57 (E): HA 4.104 4.104 3.967 0.137 RESID 57 (E): C 179.700 179.700 178.754 0.946 RESID 57 (E): CA 59.027 59.027 59.069 -0.042 RESID 57 (E): CB 29.665 29.665 29.498 0.167 RESID 57 (E): H 7.762 7.762 8.242 -0.480 RESID 58 (K): N 120.896 120.896 118.353 2.543 RESID 58 (K): HA 3.979 3.979 4.016 -0.037 RESID 58 (K): C 178.715 178.715 178.766 -0.051 RESID 58 (K): CA 59.078 59.078 58.865 0.213 RESID 58 (K): CB 32.980 32.980 32.726 0.254 RESID 58 (K): H 8.410 8.410 7.595 0.815 RESID 59 (Y): N 113.713 113.713 117.100 -3.387 RESID 59 (Y): HA 4.312 4.312 4.620 -0.308 RESID 59 (Y): C 175.025 175.025 175.477 -0.452 RESID 59 (Y): CA 58.973 58.973 57.914 1.059 RESID 59 (Y): CB 37.434 37.434 38.778 -1.344 RESID 59 (Y): H 8.102 8.102 7.930 0.172 RESID 60 (A): N 126.637 126.637 122.767 3.870 RESID 60 (A): HA 4.418 4.418 4.403 0.015 RESID 60 (A): C 179.208 179.208 177.671 1.537 RESID 60 (A): CA 54.534 54.534 53.626 0.908 RESID 60 (A): CB 18.589 18.589 18.472 0.117 RESID 60 (A): H 7.201 7.201 8.417 -1.216 RESID 61 (G): N 111.816 111.816 111.824 -0.008 RESID 61 (G): C 174.698 174.698 175.180 -0.482 RESID 61 (G): CA 45.904 45.904 45.923 -0.019 RESID 61 (G): H 9.184 9.184 8.775 0.409 RESID 62 (K): N 118.497 118.497 122.323 -3.826 RESID 62 (K): HA 4.879 4.879 4.238 0.641 RESID 62 (K): C 179.019 179.019 177.586 1.433 RESID 62 (K): CA 53.988 53.988 58.414 -4.426 RESID 62 (K): CB 33.840 33.840 32.679 1.161 RESID 62 (K): H 8.019 8.019 7.727 0.292 RESID 63 (D): N 122.982 122.982 115.324 7.658 RESID 63 (D): HA 4.527 4.527 4.730 -0.203 RESID 63 (D): C 174.065 174.065 174.851 -0.786 RESID 63 (D): CA 55.055 55.055 53.919 1.136 RESID 63 (D): CB 38.582 38.582 42.522 -3.940 RESID 63 (D): H 8.709 8.709 8.402 0.307 RESID 64 (I): N 122.219 122.219 118.971 3.248 RESID 64 (I): HA 4.607 4.607 4.931 -0.324 RESID 64 (I): C 174.627 174.627 172.636 1.991 RESID 64 (I): CA 59.712 59.712 59.721 -0.009 RESID 64 (I): CB 42.133 42.133 41.054 1.079 RESID 64 (I): H 8.678 8.678 7.108 1.570 RESID 65 (H): N 125.584 125.584 115.463 10.121 RESID 65 (H): HA 5.043 5.043 5.004 0.039 RESID 65 (H): C 174.153 174.153 173.404 0.749 RESID 65 (H): CA 54.959 54.959 53.119 1.840 RESID 65 (H): CB 34.156 34.156 32.157 1.999 RESID 65 (H): H 9.204 9.204 8.641 0.563 RESID 66 (F): N 123.244 123.244 120.368 2.876 RESID 66 (F): HA 5.210 5.210 5.046 0.164 RESID 66 (F): C 175.463 175.463 174.901 0.562 RESID 66 (F): CA 58.088 58.088 57.687 0.401 RESID 66 (F): CB 39.637 39.637 40.469 -0.832 RESID 66 (F): H 9.262 9.262 9.685 -0.423 RESID 67 (V): N 126.201 126.201 123.740 2.461 RESID 67 (V): HA 4.834 4.834 5.033 -0.199 RESID 67 (V): C 174.364 174.364 175.526 -1.162 RESID 67 (V): CA 60.724 60.724 60.663 0.061 RESID 67 (V): CB 34.893 34.893 34.898 -0.005 RESID 67 (V): H 8.843 8.843 9.290 -0.447 RESID 68 (S): N 124.528 124.528 123.429 1.099 RESID 68 (S): HA 5.585 5.585 5.436 0.149 RESID 68 (S): C 172.858 172.858 172.850 0.008 RESID 68 (S): CA 57.282 57.282 58.110 -0.828 RESID 68 (S): CB 65.032 65.032 63.952 1.080 RESID 68 (S): H 9.243 9.243 8.891 0.352 RESID 69 (L): N 126.695 126.695 127.144 -0.449 RESID 69 (L): HA 4.517 4.517 5.657 -1.140 RESID 69 (L): C 174.652 174.652 175.258 -0.606 RESID 69 (L): CA 52.827 52.827 53.833 -1.006 RESID 69 (L): CB 43.895 43.895 46.403 -2.508 RESID 69 (L): H 9.360 9.360 8.652 0.708 RESID 70 (S): N 116.379 116.379 120.540 -4.161 RESID 70 (S): HA 4.905 4.905 5.106 -0.201 RESID 70 (S): C 176.307 176.307 174.937 1.370 RESID 70 (S): CA 55.213 55.213 55.719 -0.506 RESID 70 (S): CB 63.519 63.519 63.512 0.007 RESID 70 (S): H 7.981 7.981 8.837 -0.856 RESID 71 (C): N 124.670 124.670 128.696 -4.026 RESID 71 (C): HA 4.958 4.958 4.749 0.209 RESID 71 (C): C 173.996 173.996 174.631 -0.635 RESID 71 (C): CA 55.483 55.483 58.133 -2.650 RESID 71 (C): CB 28.112 28.112 26.639 1.473 RESID 71 (C): H 8.609 8.609 8.890 -0.281 RESID 72 (D): N 122.398 122.398 122.209 0.189 RESID 72 (D): HA 4.292 4.292 4.740 -0.448 RESID 72 (D): C 176.653 176.653 177.049 -0.396 RESID 72 (D): CA 56.782 56.782 54.791 1.991 RESID 72 (D): CB 41.526 41.526 42.554 -1.028 RESID 72 (D): H 8.557 8.557 7.120 1.437 RESID 73 (K): HA 4.065 4.065 4.649 -0.584 RESID 73 (K): C 176.545 176.545 176.096 0.449 RESID 73 (K): CA 58.458 58.458 56.887 1.571 RESID 73 (K): CB 32.641 32.641 33.048 -0.407 RESID 74 (N): N 117.616 117.616 121.344 -3.728 RESID 74 (N): HA 4.905 4.905 4.961 -0.056 RESID 74 (N): C 174.894 174.894 174.840 0.054 RESID 74 (N): CA 51.521 51.521 52.458 -0.937 RESID 74 (N): CB 38.109 38.109 38.035 0.074 RESID 74 (N): H 8.625 8.625 8.335 0.290 RESID 75 (K): N 126.797 126.797 124.998 1.799 RESID 75 (K): HA 3.423 3.423 4.101 -0.678 RESID 75 (K): C 178.058 178.058 178.015 0.043 RESID 75 (K): CA 60.173 60.173 61.332 -1.159 RESID 75 (K): CB 33.291 33.291 32.721 0.570 RESID 75 (K): H 8.588 8.588 7.740 0.848 RESID 76 (K): N 117.875 117.875 119.684 -1.809 RESID 76 (K): HA 4.200 4.200 3.994 0.206 RESID 76 (K): C 178.791 178.791 178.476 0.315 RESID 76 (K): CA 58.608 58.608 59.255 -0.647 RESID 76 (K): CB 31.490 31.490 31.340 0.150 RESID 76 (K): H 8.041 8.041 8.534 -0.493 RESID 77 (A): N 121.567 121.567 120.990 0.577 RESID 77 (A): HA 4.123 4.123 4.189 -0.066 RESID 77 (A): C 181.191 181.191 179.692 1.499 RESID 77 (A): CA 54.957 54.957 54.732 0.225 RESID 77 (A): CB 17.759 17.759 17.995 -0.236 RESID 77 (A): H 7.366 7.366 8.165 -0.798 RESID 78 (W): N 119.497 119.497 120.587 -1.090 RESID 78 (W): HA 4.077 4.077 4.082 -0.005 RESID 78 (W): C 175.942 175.942 177.791 -1.849 RESID 78 (W): CA 61.761 61.761 59.531 2.230 RESID 78 (W): CB 27.272 27.272 29.625 -2.353 RESID 78 (W): H 7.187 7.187 8.558 -1.371 RESID 79 (E): N 118.771 118.771 117.410 1.361 RESID 79 (E): HA 3.014 3.014 3.490 -0.476 RESID 79 (E): C 179.863 179.863 179.218 0.645 RESID 79 (E): CA 59.110 59.110 59.089 0.021 RESID 79 (E): CB 30.220 30.220 28.369 1.851 RESID 79 (E): H 8.813 8.813 8.637 0.176 RESID 80 (N): N 115.964 115.964 118.001 -2.037 RESID 80 (N): HA 4.339 4.339 4.379 -0.040 RESID 80 (N): C 176.749 176.749 177.663 -0.914 RESID 80 (N): CA 56.035 56.035 55.545 0.490 RESID 80 (N): CB 38.489 38.489 38.001 0.488 RESID 80 (N): H 8.491 8.491 7.883 0.608 RESID 81 (M): N 119.670 119.670 120.662 -0.992 RESID 81 (M): HA 4.149 4.149 4.215 -0.066 RESID 81 (M): C 177.933 177.933 177.624 0.309 RESID 81 (M): CA 60.276 60.276 57.356 2.920 RESID 81 (M): CB 32.518 32.518 32.099 0.419 RESID 81 (M): H 7.667 7.667 7.581 0.086 RESID 82 (V): N 117.634 117.634 118.635 -1.001 RESID 82 (V): HA 3.303 3.303 3.441 -0.138 RESID 82 (V): C 179.005 179.005 177.217 1.788 RESID 82 (V): CA 67.037 67.037 66.253 0.784 RESID 82 (V): CB 31.765 31.765 31.341 0.424 RESID 82 (V): H 8.338 8.338 7.883 0.455 RESID 83 (T): N 110.519 110.519 112.602 -2.083 RESID 83 (T): HA 3.983 3.983 4.103 -0.120 RESID 83 (T): C 177.591 177.591 175.855 1.736 RESID 83 (T): CA 65.431 65.431 64.806 0.625 RESID 83 (T): CB 69.156 69.156 68.524 0.632 RESID 83 (T): H 7.659 7.659 7.658 0.001 RESID 84 (K): N 123.927 123.927 120.177 3.750 RESID 84 (K): HA 4.069 4.069 4.210 -0.141 RESID 84 (K): C 178.582 178.582 177.535 1.047 RESID 84 (K): CA 59.877 59.877 58.731 1.146 RESID 84 (K): CB 32.323 32.323 32.992 -0.669 RESID 84 (K): H 8.665 8.665 7.707 0.958 RESID 85 (D): N 116.280 116.280 117.084 -0.804 RESID 85 (D): HA 4.750 4.750 4.611 0.139 RESID 85 (D): C 175.086 175.086 175.569 -0.483 RESID 85 (D): CA 54.693 54.693 54.814 -0.121 RESID 85 (D): CB 39.685 39.685 41.964 -2.279 RESID 85 (D): H 8.179 8.179 8.166 0.013 RESID 86 (Q): N 116.258 116.258 115.856 0.402 RESID 86 (Q): HA 3.908 3.908 3.973 -0.065 RESID 86 (Q): C 175.659 175.659 174.453 1.206 RESID 86 (Q): CA 56.171 56.171 56.163 0.008 RESID 86 (Q): CB 26.290 26.290 26.252 0.038 RESID 86 (Q): H 7.431 7.431 7.833 -0.402 RESID 87 (L): N 117.031 117.031 122.708 -5.677 RESID 87 (L): HA 4.090 4.090 4.460 -0.370 RESID 87 (L): C 178.225 178.225 176.280 1.945 RESID 87 (L): CA 55.932 55.932 54.171 1.761 RESID 87 (L): CB 41.202 41.202 42.218 -1.016 RESID 87 (L): H 7.736 7.736 7.929 -0.193 RESID 88 (K): N 122.367 122.367 124.165 -1.798 RESID 88 (K): HA 4.636 4.636 4.561 0.075 RESID 88 (K): C 177.538 177.538 176.579 0.959 RESID 88 (K): CA 54.930 54.930 53.972 0.958 RESID 88 (K): CB 33.316 33.316 34.388 -1.071 RESID 88 (K): H 8.496 8.496 8.372 0.124 RESID 89 (G): N 108.452 108.452 105.300 3.152 RESID 89 (G): C 173.781 173.781 173.610 0.171 RESID 89 (G): CA 45.358 45.358 44.335 1.023 RESID 89 (G): H 8.497 8.497 8.100 0.397 RESID 90 (I): N 123.295 123.295 122.337 0.958 RESID 90 (I): HA 4.371 4.371 3.992 0.379 RESID 90 (I): C 175.606 175.606 174.678 0.928 RESID 90 (I): CA 62.001 62.001 61.841 0.160 RESID 90 (I): CB 38.036 38.036 37.706 0.330 RESID 90 (I): H 8.728 8.728 8.048 0.680 RESID 91 (Q): N 128.632 128.632 126.173 2.459 RESID 91 (Q): HA 4.766 4.766 4.927 -0.161 RESID 91 (Q): C 174.618 174.618 174.348 0.270 RESID 91 (Q): CA 54.850 54.850 53.618 1.232 RESID 91 (Q): CB 28.341 28.341 30.203 -1.862 RESID 91 (Q): H 8.762 8.762 9.511 -0.749 RESID 92 (L): N 120.830 120.830 125.150 -4.320 RESID 92 (L): HA 5.580 5.580 5.233 0.347 RESID 92 (L): C 176.828 176.828 176.254 0.574 RESID 92 (L): CA 52.801 52.801 53.753 -0.952 RESID 92 (L): CB 44.210 44.210 44.387 -0.177 RESID 92 (L): H 9.011 9.011 9.335 -0.324 RESID 93 (H): N 121.481 121.481 123.475 -1.994 RESID 93 (H): HA 3.931 3.931 4.958 -1.027 RESID 93 (H): C 173.590 173.590 173.747 -0.157 RESID 93 (H): CA 56.583 56.583 54.481 2.102 RESID 93 (H): CB 32.250 32.250 33.418 -1.168 RESID 93 (H): H 8.038 8.038 9.033 -0.995 RESID 94 (M): N 121.881 121.881 128.638 -6.757 RESID 94 (M): HA 3.866 3.866 4.751 -0.885 RESID 94 (M): C 177.035 177.035 174.803 2.232 RESID 94 (M): CA 55.189 55.189 53.807 1.382 RESID 94 (M): CB 33.993 33.993 33.165 0.828 RESID 94 (M): H 8.039 8.039 8.890 -0.851 RESID 95 (G): N 104.041 104.041 111.300 -7.259 RESID 95 (G): C 174.251 174.251 174.629 -0.378 RESID 95 (G): CA 46.580 46.580 47.321 -0.741 RESID 95 (G): H 5.666 5.666 7.991 -2.325 RESID 96 (T): N 114.114 114.114 110.408 3.706 RESID 96 (T): HA 4.211 4.211 4.360 -0.149 RESID 96 (T): C 175.122 175.122 174.657 0.465 RESID 96 (T): CA 61.339 61.339 62.403 -1.064 RESID 96 (T): CB 68.615 68.615 69.087 -0.472 RESID 96 (T): H 8.517 8.517 8.173 0.344 RESID 97 (D): N 121.892 121.892 121.562 0.330 RESID 97 (D): HA 4.585 4.585 4.793 -0.208 RESID 97 (D): C 178.241 178.241 177.030 1.211 RESID 97 (D): CA 55.800 55.800 55.425 0.375 RESID 97 (D): CB 43.129 43.129 40.631 2.498 RESID 97 (D): H 7.563 7.563 8.698 -1.135 RESID 98 (R): N 127.508 127.508 117.906 9.602 RESID 98 (R): HA 4.392 4.392 4.341 0.051 RESID 98 (R): C 176.724 176.724 177.148 -0.424 RESID 98 (R): CA 55.939 55.939 56.656 -0.717 RESID 98 (R): CB 30.291 30.291 28.354 1.937 RESID 98 (R): H 9.225 9.225 8.010 1.215 RESID 99 (T): N 116.384 116.384 115.619 0.765 RESID 99 (T): HA 3.987 3.987 4.126 -0.139 RESID 99 (T): C 176.969 176.969 174.933 2.036 RESID 99 (T): CA 67.714 67.714 65.229 2.485 RESID 99 (T): CB 68.777 68.777 68.734 0.043 RESID 99 (T): H 8.382 8.382 7.975 0.407 RESID 100 (F): N 123.232 123.232 120.677 2.555 RESID 100 (F): HA 4.173 4.173 4.390 -0.217 RESID 100 (F): C 177.010 177.010 177.047 -0.037 RESID 100 (F): CA 61.923 61.923 60.162 1.761 RESID 100 (F): CB 40.762 40.762 39.395 1.367 RESID 100 (F): H 7.998 7.998 8.063 -0.065 RESID 101 (M): N 115.968 115.968 120.632 -4.664 RESID 101 (M): HA 3.975 3.975 4.191 -0.216 RESID 101 (M): C 178.763 178.763 177.718 1.045 RESID 101 (M): CA 58.552 58.552 57.713 0.839 RESID 101 (M): CB 32.593 32.593 31.926 0.667 RESID 101 (M): H 7.828 7.828 8.134 -0.306 RESID 102 (D): N 117.553 117.553 119.208 -1.655 RESID 102 (D): HA 4.522 4.522 4.439 0.083 RESID 102 (D): C 179.503 179.503 178.185 1.318 RESID 102 (D): CA 56.890 56.890 56.846 0.044 RESID 102 (D): CB 39.926 39.926 40.127 -0.201 RESID 102 (D): H 8.828 8.828 7.955 0.873 RESID 103 (A): N 122.984 122.984 122.112 0.872 RESID 103 (A): HA 3.986 3.986 3.975 0.011 RESID 103 (A): C 178.782 178.782 178.244 0.538 RESID 103 (A): CA 55.094 55.094 53.955 1.139 RESID 103 (A): CB 18.563 18.563 17.857 0.706 RESID 103 (A): H 7.567 7.567 7.318 0.249 RESID 104 (Y): N 112.159 112.159 114.974 -2.815 RESID 104 (Y): HA 4.224 4.224 4.501 -0.277 RESID 104 (Y): C 173.821 173.821 175.779 -1.958 RESID 104 (Y): CA 58.498 58.498 58.417 0.081 RESID 104 (Y): CB 38.393 38.393 39.046 -0.653 RESID 104 (Y): H 7.203 7.203 7.366 -0.163 RESID 105 (L): N 119.433 119.433 114.630 4.803 RESID 105 (L): HA 3.985 3.985 3.955 0.030 RESID 105 (L): C 176.721 176.721 176.027 0.694 RESID 105 (L): CA 55.785 55.785 56.473 -0.688 RESID 105 (L): CB 38.443 38.443 40.246 -1.803 RESID 105 (L): H 7.582 7.582 7.524 0.058 RESID 106 (I): N 119.575 119.575 119.757 -0.182 RESID 106 (I): HA 4.002 4.002 4.108 -0.106 RESID 106 (I): C 175.459 175.459 175.250 0.209 RESID 106 (I): CA 62.043 62.043 60.770 1.273 RESID 106 (I): CB 36.335 36.335 37.259 -0.924 RESID 106 (I): H 8.774 8.774 7.250 1.524 RESID 107 (N): N 126.514 126.514 123.790 2.724 RESID 107 (N): HA 4.863 4.863 4.660 0.203 RESID 107 (N): C 174.584 174.584 175.676 -1.092 RESID 107 (N): CA 53.112 53.112 53.217 -0.105 RESID 107 (N): CB 38.977 38.977 39.143 -0.166 RESID 107 (N): H 8.364 8.364 8.390 -0.026 RESID 108 (G): N 108.469 108.469 108.563 -0.094 RESID 108 (G): C 171.245 171.245 173.211 -1.966 RESID 108 (G): CA 45.269 45.269 44.707 0.562 RESID 108 (G): H 7.678 7.678 7.845 -0.167 RESID 109 (I): N 112.817 112.817 120.882 -8.065 RESID 109 (I): HA 4.406 4.406 4.531 -0.125 RESID 109 (I): C 173.498 173.498 173.753 -0.255 RESID 109 (I): CA 58.384 58.384 57.374 1.010 RESID 109 (I): CB 40.322 40.322 38.833 1.489 RESID 109 (I): H 7.868 7.868 7.366 0.502 RESID 110 (P): HA 4.742 4.742 4.387 0.355 RESID 110 (P): C 175.715 175.715 175.345 0.370 RESID 110 (P): CA 62.277 62.277 62.643 -0.366 RESID 110 (P): CB 36.368 36.368 32.160 4.208 RESID 111 (R): N 122.358 122.358 122.477 -0.119 RESID 111 (R): HA 4.469 4.469 3.849 0.620 RESID 111 (R): C 171.541 171.541 174.725 -3.184 RESID 111 (R): CA 54.356 54.356 53.868 0.488 RESID 111 (R): CB 33.430 33.430 32.253 1.177 RESID 111 (R): H 7.732 7.732 8.269 -0.537 RESID 112 (F): N 125.103 125.103 121.121 3.982 RESID 112 (F): HA 5.773 5.773 5.105 0.668 RESID 112 (F): C 175.097 175.097 174.874 0.223 RESID 112 (F): CA 55.791 55.791 56.169 -0.378 RESID 112 (F): CB 40.928 40.928 39.652 1.276 RESID 112 (F): H 8.929 8.929 8.139 0.790 RESID 113 (I): N 123.778 123.778 122.215 1.563 RESID 113 (I): HA 4.543 4.543 4.875 -0.332 RESID 113 (I): C 173.197 173.197 173.963 -0.766 RESID 113 (I): CA 60.286 60.286 59.425 0.861 RESID 113 (I): CB 44.246 44.246 41.764 2.482 RESID 113 (I): H 8.873 8.873 8.792 0.081 RESID 114 (L): N 127.146 127.146 127.735 -0.589 RESID 114 (L): HA 6.014 6.014 5.139 0.875 RESID 114 (L): C 175.080 175.080 174.554 0.526 RESID 114 (L): CA 53.401 53.401 53.216 0.185 RESID 114 (L): CB 47.370 47.370 45.510 1.860 RESID 114 (L): H 8.974 8.974 8.640 0.334 RESID 115 (L): N 128.323 128.323 125.725 2.598 RESID 115 (L): HA 5.432 5.432 5.080 0.352 RESID 115 (L): C 176.660 176.660 175.841 0.819 RESID 115 (L): CA 53.077 53.077 53.773 -0.695 RESID 115 (L): CB 44.584 44.584 45.956 -1.371 RESID 115 (L): H 9.874 9.874 9.105 0.769 RESID 116 (D): N 119.834 119.834 122.593 -2.759 RESID 116 (D): HA 4.935 4.935 4.723 0.212 RESID 116 (D): C 176.898 176.898 177.262 -0.364 RESID 116 (D): CA 52.305 52.305 54.026 -1.720 RESID 116 (D): CB 41.028 41.028 42.622 -1.594 RESID 116 (D): H 9.357 9.357 8.848 0.509 RESID 117 (R): N 113.356 113.356 120.253 -6.897 RESID 117 (R): HA 3.717 3.717 4.026 -0.309 RESID 117 (R): C 177.105 177.105 177.412 -0.307 RESID 117 (R): CA 58.185 58.185 59.365 -1.180 RESID 117 (R): CB 30.437 30.437 29.897 0.540 RESID 117 (R): H 7.697 7.697 8.053 -0.356 RESID 118 (D): N 117.226 117.226 116.298 0.928 RESID 118 (D): HA 4.895 4.895 4.563 0.332 RESID 118 (D): C 176.657 176.657 176.220 0.437 RESID 118 (D): CA 53.517 53.517 53.636 -0.119 RESID 118 (D): CB 42.556 42.556 40.746 1.810 RESID 118 (D): H 8.456 8.456 8.083 0.373 RESID 119 (G): N 109.074 109.074 108.131 0.943 RESID 119 (G): C 173.355 173.355 174.283 -0.928 RESID 119 (G): CA 46.256 46.256 45.612 0.644 RESID 119 (G): H 8.183 8.183 8.208 -0.025 RESID 120 (K): N 120.744 120.744 120.808 -0.064 RESID 120 (K): HA 4.533 4.533 4.684 -0.151 RESID 120 (K): C 177.229 177.229 176.389 0.840 RESID 120 (K): CA 55.287 55.287 53.867 1.419 RESID 120 (K): CB 32.581 32.581 32.537 0.044 RESID 120 (K): H 8.449 8.449 7.552 0.897 RESID 121 (I): N 121.221 121.221 127.533 -6.312 RESID 121 (I): HA 3.886 3.886 3.976 -0.090 RESID 121 (I): C 177.819 177.819 176.937 0.882 RESID 121 (I): CA 63.915 63.915 63.386 0.529 RESID 121 (I): CB 39.390 39.390 37.085 2.305 RESID 121 (I): H 8.715 8.715 8.965 -0.250 RESID 122 (I): N 127.165 127.165 129.490 -2.325 RESID 122 (I): HA 4.341 4.341 4.075 0.266 RESID 122 (I): C 176.978 176.978 176.639 0.339 RESID 122 (I): CA 63.719 63.719 63.189 0.530 RESID 122 (I): CB 38.652 38.652 38.773 -0.121 RESID 122 (I): H 8.974 8.974 8.993 -0.019 RESID 123 (S): N 111.227 111.227 114.100 -2.873 RESID 123 (S): HA 4.738 4.738 4.707 0.031 RESID 123 (S): C 174.184 174.184 173.708 0.476 RESID 123 (S): CA 57.383 57.383 57.684 -0.301 RESID 123 (S): CB 65.326 65.326 65.396 -0.070 RESID 123 (S): H 7.850 7.850 7.983 -0.133 RESID 124 (A): N 131.373 131.373 125.604 5.769 RESID 124 (A): HA 4.485 4.485 4.212 0.273 RESID 124 (A): C 175.147 175.147 177.031 -1.884 RESID 124 (A): CA 53.035 53.035 53.789 -0.754 RESID 124 (A): CB 18.662 18.662 19.270 -0.608 RESID 124 (A): H 9.384 9.384 8.609 0.775 RESID 125 (N): N 119.476 119.476 115.617 3.859 RESID 125 (N): HA 5.056 5.056 4.768 0.288 RESID 125 (N): C 173.593 173.593 174.157 -0.564 RESID 125 (N): CA 52.352 52.352 52.692 -0.340 RESID 125 (N): CB 38.304 38.304 38.793 -0.489 RESID 125 (N): H 8.191 8.191 7.726 0.465 RESID 126 (M): N 122.705 122.705 126.937 -4.232 RESID 126 (M): HA 4.585 4.585 4.960 -0.375 RESID 126 (M): C 175.215 175.215 175.935 -0.720 RESID 126 (M): CA 53.849 53.849 56.234 -2.385 RESID 126 (M): CB 31.312 31.312 34.015 -2.703 RESID 126 (M): H 8.376 8.376 8.993 -0.617 RESID 127 (T): N 111.016 111.016 109.490 1.526 RESID 127 (T): HA 4.291 4.291 4.432 -0.141 RESID 127 (T): C 174.574 174.574 173.451 1.123 RESID 127 (T): CA 62.085 62.085 61.870 0.214 RESID 127 (T): CB 69.733 69.733 70.467 -0.734 RESID 127 (T): H 7.714 7.714 8.177 -0.463 RESID 128 (R): N 118.722 118.722 120.078 -1.356 RESID 128 (R): HA 3.308 3.308 4.024 -0.716 RESID 128 (R): C 176.978 176.978 174.168 2.810 RESID 128 (R): CA 54.727 54.727 55.388 -0.661 RESID 128 (R): CB 29.598 29.598 30.201 -0.603 RESID 128 (R): H 8.658 8.658 7.701 0.957 RESID 129 (P): HA 3.933 3.933 4.066 -0.133 RESID 129 (P): C 175.794 175.794 176.646 -0.852 RESID 129 (P): CA 66.549 66.549 65.176 1.373 RESID 129 (P): CB 31.677 31.677 31.812 -0.135 RESID 130 (S): N 108.696 108.696 107.628 1.068 RESID 130 (S): HA 3.988 3.988 4.299 -0.311 RESID 130 (S): C 174.445 174.445 174.047 0.398 RESID 130 (S): CA 58.911 58.911 58.629 0.282 RESID 130 (S): CB 62.680 62.680 62.596 0.084 RESID 130 (S): H 8.375 8.375 8.071 0.304 RESID 131 (D): N 126.377 126.377 123.722 2.655 RESID 131 (D): HA 4.872 4.872 4.887 -0.015 RESID 131 (D): C 176.879 176.879 175.344 1.535 RESID 131 (D): CA 51.195 51.195 51.239 -0.044 RESID 131 (D): CB 42.816 42.816 42.338 0.478 RESID 131 (D): H 7.514 7.514 7.540 -0.026 RESID 132 (P): HA 4.392 4.392 4.093 0.299 RESID 132 (P): C 178.097 178.097 178.206 -0.109 RESID 132 (P): CA 65.079 65.079 64.873 0.206 RESID 132 (P): CB 32.409 32.409 32.172 0.237 RESID 133 (K): N 116.306 116.306 117.000 -0.694 RESID 133 (K): HA 3.958 3.958 4.152 -0.194 RESID 133 (K): C 179.532 179.532 178.913 0.619 RESID 133 (K): CA 58.521 58.521 59.483 -0.962 RESID 133 (K): CB 32.191 32.191 32.079 0.112 RESID 133 (K): H 8.842 8.842 8.430 0.412 RESID 134 (T): N 120.833 120.833 115.201 5.632 RESID 134 (T): HA 3.147 3.147 3.682 -0.535 RESID 134 (T): C 173.356 173.356 175.304 -1.948 RESID 134 (T): CA 66.383 66.383 65.699 0.684 RESID 134 (T): CB 66.847 66.847 68.294 -1.447 RESID 134 (T): H 8.292 8.292 7.560 0.732 RESID 135 (A): N 121.720 121.720 123.531 -1.811 RESID 135 (A): HA 3.583 3.583 3.615 -0.032 RESID 135 (A): C 178.902 178.902 179.116 -0.214 RESID 135 (A): CA 54.999 54.999 54.777 0.222 RESID 135 (A): CB 17.775 17.775 18.231 -0.456 RESID 135 (A): H 7.030 7.030 7.275 -0.245 RESID 136 (E): N 114.623 114.623 117.123 -2.500 RESID 136 (E): HA 3.922 3.922 4.170 -0.248 RESID 136 (E): C 179.199 179.199 178.766 0.433 RESID 136 (E): CA 59.837 59.837 58.390 1.447 RESID 136 (E): CB 29.786 29.786 29.109 0.677 RESID 136 (E): H 7.216 7.216 8.579 -1.363 RESID 137 (K): N 120.789 120.789 120.413 0.376 RESID 137 (K): HA 4.204 4.204 3.970 0.234 RESID 137 (K): C 178.834 178.834 178.716 0.118 RESID 137 (K): CA 57.343 57.343 58.385 -1.042 RESID 137 (K): CB 30.463 30.463 31.798 -1.335 RESID 137 (K): H 7.681 7.681 7.134 0.547 RESID 138 (F): N 118.373 118.373 117.311 1.062 RESID 138 (F): HA 4.033 4.033 4.102 -0.069 RESID 138 (F): C 178.027 178.027 178.084 -0.057 RESID 138 (F): CA 57.507 57.507 59.793 -2.286 RESID 138 (F): CB 35.889 35.889 37.570 -1.681 RESID 138 (F): H 8.059 8.059 7.100 0.959 RESID 139 (N): N 117.611 117.611 115.970 1.641 RESID 139 (N): HA 4.404 4.404 4.477 -0.073 RESID 139 (N): C 178.190 178.190 176.929 1.261 RESID 139 (N): CA 56.224 56.224 56.098 0.126 RESID 139 (N): CB 36.734 36.734 38.220 -1.486 RESID 139 (N): H 8.683 8.683 8.347 0.336 RESID 140 (E): N 121.432 121.432 122.345 -0.913 RESID 140 (E): HA 4.005 4.005 4.010 -0.005 RESID 140 (E): C 179.751 179.751 178.910 0.841 RESID 140 (E): CA 59.310 59.310 59.249 0.061 RESID 140 (E): CB 30.055 30.055 29.656 0.399 RESID 140 (E): H 7.868 7.868 7.794 0.074 RESID 141 (L): N 119.968 119.968 119.095 0.873 RESID 141 (L): HA 4.016 4.016 4.058 -0.042 RESID 141 (L): C 179.293 179.293 179.205 0.088 RESID 141 (L): CA 57.436 57.436 57.430 0.006 RESID 141 (L): CB 41.183 41.183 42.081 -0.899 RESID 141 (L): H 8.303 8.303 7.686 0.617 RESID 142 (L): N 115.040 115.040 117.397 -2.357 RESID 142 (L): HA 4.384 4.384 4.366 0.018 RESID 142 (L): C 178.002 178.002 177.656 0.346 RESID 142 (L): CA 55.279 55.279 55.345 -0.066 RESID 142 (L): CB 42.646 42.646 42.479 0.167 RESID 142 (L): H 8.230 8.230 7.772 0.458 RESID 143 (G): N 108.977 108.977 106.600 2.377 RESID 143 (G): C 175.216 175.216 174.234 0.982 RESID 143 (G): CA 46.741 46.741 45.564 1.177 RESID 143 (G): H 7.762 7.762 7.787 -0.025 RESID 144 (L): N 119.660 119.660 119.507 0.153 RESID 144 (L): HA 4.488 4.488 4.697 -0.209 RESID 144 (L): C 177.375 177.375 175.833 1.542 RESID 144 (L): CA 54.525 54.525 53.951 0.574 RESID 144 (L): CB 42.773 42.773 42.804 -0.031 RESID 144 (L): H 8.241 8.241 8.344 -0.103 RESID 145 (E): N 119.959 119.959 119.485 0.474 RESID 145 (E): HA 4.241 4.241 4.329 -0.088 RESID 145 (E): C 177.075 177.075 177.373 -0.298 RESID 145 (E): CA 56.799 56.799 55.097 1.702 RESID 145 (E): CB 30.168 30.168 29.832 0.335 RESID 145 (E): H 8.410 8.410 7.328 1.082 RESID 146 (G): N 109.412 109.412 105.705 3.707 RESID 146 (G): C 174.276 174.276 173.799 0.477 RESID 146 (G): CA 45.445 45.445 45.073 0.372 RESID 146 (G): H 8.422 8.422 8.634 -0.212 RESID 151 (H): HA 4.656 4.656 4.690 -0.034 RESID 151 (H): C 173.990 173.990 174.854 -0.864 RESID 151 (H): CA 56.044 56.044 56.080 -0.036 RESID 151 (H): CB 30.076 30.076 30.598 -0.522 N HA C CA CB H RESID 3 (L): ----- -0.431 1.171 1.066 -0.567 ----- RESID 4 (R): -2.905 0.108 0.888 -0.322 0.141 -0.415 RESID 5 (S): 2.781 -0.230 0.329 0.358 -0.362 0.292 RESID 6 (G): -4.409 ----- 0.269 -0.066 ----- -0.281 RESID 7 (N): -0.442 0.125 1.583 -0.207 -0.709 -0.073 RESID 8 (P): ----- -0.217 -0.300 0.831 -0.230 ----- RESID 9 (S): -3.681 0.176 0.225 -0.796 2.277 -0.178 RESID 10 (A): 1.600 -0.110 0.205 -0.449 1.578 -0.166 RESID 11 (A): 2.911 -0.280 0.917 0.733 -0.259 -0.581 RESID 12 (S): 2.323 -0.308 0.979 0.089 -2.650 0.119 RESID 13 (F): -0.804 0.150 1.082 -0.167 0.271 -0.600 RESID 14 (S): 1.438 0.117 0.084 -0.459 -1.031 -0.326 RESID 15 (Y): -1.343 0.330 -0.351 -0.629 1.253 -0.724 RESID 16 (P): ----- 0.022 0.009 0.132 0.505 ----- RESID 17 (D): -5.153 0.747 2.298 -2.056 -1.008 -0.066 RESID 18 (I): -5.596 0.485 -0.876 -2.238 0.932 0.091 RESID 19 (N): 2.205 0.411 -0.130 -1.331 0.702 -0.384 RESID 20 (G): 1.456 ----- 1.079 0.834 ----- 0.041 RESID 21 (K): 3.617 -0.194 0.674 1.065 -0.975 1.072 RESID 22 (T): -3.016 -0.103 0.484 0.614 0.898 -0.256 RESID 23 (V): 1.198 -0.110 -0.431 1.420 0.987 -0.053 RESID 24 (S): -1.938 0.416 1.446 -1.439 0.105 0.088 RESID 25 (L): 3.072 -0.114 2.389 2.486 -0.966 -0.621 RESID 26 (A): 1.159 -0.024 0.930 0.847 -0.329 0.070 RESID 27 (D): -3.389 0.030 -0.312 -0.095 -0.304 -0.129 RESID 28 (L): 1.501 -0.151 -0.379 -0.306 -1.365 0.006 RESID 29 (K): -1.077 0.057 0.427 -0.019 0.430 -0.429 RESID 30 (G): 2.465 ----- 0.648 -0.528 ----- 0.598 RESID 31 (K): -0.919 -0.309 -2.415 0.967 1.980 -0.128 RESID 32 (Y): -3.175 -0.380 -0.553 0.424 0.492 -1.407 RESID 33 (I): -4.472 -0.021 -0.613 0.702 1.909 0.003 RESID 34 (Y): 1.510 0.215 -0.318 0.128 -0.410 0.134 RESID 35 (I): -1.106 0.078 -0.186 -0.774 1.774 0.890 RESID 36 (D): -4.909 -0.658 -1.754 -1.072 -2.601 0.373 RESID 37 (V): 0.657 0.144 -0.860 0.182 0.796 0.338 RESID 38 (W): -3.298 0.256 -1.746 1.722 3.158 0.187 RESID 39 (A): -9.135 0.185 3.275 1.137 1.400 -1.102 RESID 40 (T): 0.494 -0.394 1.493 1.908 1.561 1.571 RESID 41 (W): -3.416 -0.368 1.434 1.066 1.833 -0.545 RESID 42 (C): 3.849 -0.281 0.033 1.503 -2.361 -0.290 RESID 43 (G): 7.955 ----- ----- 2.466 ----- 0.525 RESID 44 (P): ----- 0.158 1.013 0.893 0.968 ----- RESID 45 (C): -2.635 0.012 0.982 1.837 0.778 -0.543 RESID 46 (R): 0.192 -0.129 1.461 0.841 0.214 -0.131 RESID 47 (G): 0.845 ----- 0.229 0.397 ----- 0.609 RESID 48 (E): -2.364 -0.103 -0.764 0.640 0.769 -0.471 RESID 49 (L): -3.582 0.018 0.727 -1.443 -0.734 -0.200 RESID 50 (P): ----- 0.095 1.397 0.351 -0.149 ----- RESID 51 (A): 1.707 0.035 0.574 -0.165 0.017 0.530 RESID 52 (L): 1.560 0.243 -0.303 0.295 0.407 0.217 RESID 53 (K): 2.127 -0.023 0.270 0.484 0.337 0.361 RESID 54 (E): -3.233 -0.239 0.495 0.776 0.013 -0.210 RESID 55 (L): 0.006 0.094 -0.038 0.256 1.165 0.030 RESID 56 (E): -1.404 -1.161 0.860 -0.644 -2.261 0.462 RESID 57 (E): -0.665 0.137 0.946 -0.042 0.167 -0.480 RESID 58 (K): 2.543 -0.037 -0.051 0.213 0.254 0.815 RESID 59 (Y): -3.387 -0.308 -0.452 1.059 -1.344 0.172 RESID 60 (A): 3.870 0.015 1.537 0.908 0.117 -1.216 RESID 61 (G): -0.008 ----- -0.482 -0.019 ----- 0.409 RESID 62 (K): -3.826 0.641 1.433 -4.426 1.161 0.292 RESID 63 (D): 7.658 -0.203 -0.786 1.136 -3.940 0.307 RESID 64 (I): 3.248 -0.324 1.991 -0.009 1.079 1.570 RESID 65 (H): 10.121 0.039 0.749 1.840 1.999 0.563 RESID 66 (F): 2.876 0.164 0.562 0.401 -0.832 -0.423 RESID 67 (V): 2.461 -0.199 -1.162 0.061 -0.005 -0.447 RESID 68 (S): 1.099 0.149 0.008 -0.828 1.080 0.352 RESID 69 (L): -0.449 -1.140 -0.606 -1.006 -2.508 0.708 RESID 70 (S): -4.161 -0.201 1.370 -0.506 0.007 -0.856 RESID 71 (C): -4.026 0.209 -0.635 -2.650 1.473 -0.281 RESID 72 (D): 0.189 -0.448 -0.396 1.991 -1.028 1.437 RESID 73 (K): ----- -0.584 0.449 1.571 -0.407 ----- RESID 74 (N): -3.728 -0.056 0.054 -0.937 0.074 0.290 RESID 75 (K): 1.799 -0.678 0.043 -1.159 0.570 0.848 RESID 76 (K): -1.809 0.206 0.315 -0.647 0.150 -0.493 RESID 77 (A): 0.577 -0.066 1.499 0.225 -0.236 -0.798 RESID 78 (W): -1.090 -0.005 -1.849 2.230 -2.353 -1.371 RESID 79 (E): 1.361 -0.476 0.645 0.021 1.851 0.176 RESID 80 (N): -2.037 -0.040 -0.914 0.490 0.488 0.608 RESID 81 (M): -0.992 -0.066 0.309 2.920 0.419 0.086 RESID 82 (V): -1.001 -0.138 1.788 0.784 0.424 0.455 RESID 83 (T): -2.083 -0.120 1.736 0.625 0.632 0.001 RESID 84 (K): 3.750 -0.141 1.047 1.146 -0.669 0.958 RESID 85 (D): -0.804 0.139 -0.483 -0.121 -2.279 0.013 RESID 86 (Q): 0.402 -0.065 1.206 0.008 0.038 -0.402 RESID 87 (L): -5.677 -0.370 1.945 1.761 -1.016 -0.193 RESID 88 (K): -1.798 0.075 0.959 0.958 -1.071 0.124 RESID 89 (G): 3.152 ----- 0.171 1.023 ----- 0.397 RESID 90 (I): 0.958 0.379 0.928 0.160 0.330 0.680 RESID 91 (Q): 2.459 -0.161 0.270 1.232 -1.862 -0.749 RESID 92 (L): -4.320 0.347 0.574 -0.952 -0.177 -0.324 RESID 93 (H): -1.994 -1.027 -0.157 2.102 -1.168 -0.995 RESID 94 (M): -6.757 -0.885 2.232 1.382 0.828 -0.851 RESID 95 (G): -7.259 ----- -0.378 -0.741 ----- -2.325 RESID 96 (T): 3.706 -0.149 0.465 -1.064 -0.472 0.344 RESID 97 (D): 0.330 -0.208 1.211 0.375 2.498 -1.135 RESID 98 (R): 9.602 0.051 -0.424 -0.717 1.937 1.215 RESID 99 (T): 0.765 -0.139 2.036 2.485 0.043 0.407 RESID 100 (F): 2.555 -0.217 -0.037 1.761 1.367 -0.065 RESID 101 (M): -4.664 -0.216 1.045 0.839 0.667 -0.306 RESID 102 (D): -1.655 0.083 1.318 0.044 -0.201 0.873 RESID 103 (A): 0.872 0.011 0.538 1.139 0.706 0.249 RESID 104 (Y): -2.815 -0.277 -1.958 0.081 -0.653 -0.163 RESID 105 (L): 4.803 0.030 0.694 -0.688 -1.803 0.058 RESID 106 (I): -0.182 -0.106 0.209 1.273 -0.924 1.524 RESID 107 (N): 2.724 0.203 -1.092 -0.105 -0.166 -0.026 RESID 108 (G): -0.094 ----- -1.966 0.562 ----- -0.167 RESID 109 (I): -8.065 -0.125 -0.255 1.010 1.489 0.502 RESID 110 (P): ----- 0.355 0.370 -0.366 4.208 ----- RESID 111 (R): -0.119 0.620 -3.184 0.488 1.177 -0.537 RESID 112 (F): 3.982 0.668 0.223 -0.378 1.276 0.790 RESID 113 (I): 1.563 -0.332 -0.766 0.861 2.482 0.081 RESID 114 (L): -0.589 0.875 0.526 0.185 1.860 0.334 RESID 115 (L): 2.598 0.352 0.819 -0.695 -1.371 0.769 RESID 116 (D): -2.759 0.212 -0.364 -1.720 -1.594 0.509 RESID 117 (R): -6.897 -0.309 -0.307 -1.180 0.540 -0.356 RESID 118 (D): 0.928 0.332 0.437 -0.119 1.810 0.373 RESID 119 (G): 0.943 ----- -0.928 0.644 ----- -0.025 RESID 120 (K): -0.064 -0.151 0.840 1.419 0.044 0.897 RESID 121 (I): -6.312 -0.090 0.882 0.529 2.305 -0.250 RESID 122 (I): -2.325 0.266 0.339 0.530 -0.121 -0.019 RESID 123 (S): -2.873 0.031 0.476 -0.301 -0.070 -0.133 RESID 124 (A): 5.769 0.273 -1.884 -0.754 -0.608 0.775 RESID 125 (N): 3.859 0.288 -0.564 -0.340 -0.489 0.465 RESID 126 (M): -4.232 -0.375 -0.720 -2.385 -2.703 -0.617 RESID 127 (T): 1.526 -0.141 1.123 0.214 -0.734 -0.463 RESID 128 (R): -1.356 -0.716 2.810 -0.661 -0.603 0.957 RESID 129 (P): ----- -0.133 -0.852 1.373 -0.135 ----- RESID 130 (S): 1.068 -0.311 0.398 0.282 0.084 0.304 RESID 131 (D): 2.655 -0.015 1.535 -0.044 0.478 -0.026 RESID 132 (P): ----- 0.299 -0.109 0.206 0.237 ----- RESID 133 (K): -0.694 -0.194 0.619 -0.962 0.112 0.412 RESID 134 (T): 5.632 -0.535 -1.948 0.684 -1.447 0.732 RESID 135 (A): -1.811 -0.032 -0.214 0.222 -0.456 -0.245 RESID 136 (E): -2.500 -0.248 0.433 1.447 0.677 -1.363 RESID 137 (K): 0.376 0.234 0.118 -1.042 -1.335 0.547 RESID 138 (F): 1.062 -0.069 -0.057 -2.286 -1.681 0.959 RESID 139 (N): 1.641 -0.073 1.261 0.126 -1.486 0.336 RESID 140 (E): -0.913 -0.005 0.841 0.061 0.399 0.074 RESID 141 (L): 0.873 -0.042 0.088 0.006 -0.899 0.617 RESID 142 (L): -2.357 0.018 0.346 -0.066 0.167 0.458 RESID 143 (G): 2.377 ----- 0.982 1.177 ----- -0.025 RESID 144 (L): 0.153 -0.209 1.542 0.574 -0.031 -0.103 RESID 145 (E): 0.474 -0.088 -0.298 1.702 0.335 1.082 RESID 146 (G): 3.707 ----- 0.477 0.372 ----- -0.212 RESID 151 (H): ----- -0.034 -0.864 -0.036 -0.522 ----- DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 135 Average Difference: 0.184 +/- 3.347 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 158 Average Difference: 0.002 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.078 ppm Count: 144 Average Difference: -0.296 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 146 Average Difference: -0.217 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.285 ppm Count: 134 Average Difference: -0.070 +/- 1.288 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 135 Average Difference: -0.057 +/- 0.633 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.567 -0.446 RESID 2 (S): CA 57.293 57.293 57.863 -0.570 RESID 2 (S): CB 63.545 63.545 63.406 0.139 RESID 3 (L): HA 4.432 4.432 4.275 0.157 RESID 3 (L): C 177.383 177.383 178.223 -0.840 RESID 3 (L): CA 55.575 55.575 56.600 -1.025 RESID 3 (L): CB 42.584 42.584 41.408 1.176 RESID 4 (R): N 122.080 122.080 116.150 5.930 RESID 4 (R): HA 4.384 4.384 3.875 0.509 RESID 4 (R): C 176.410 176.410 177.760 -1.350 RESID 4 (R): CA 56.269 56.269 58.269 -2.000 RESID 4 (R): CB 30.842 30.842 28.026 2.816 RESID 4 (R): H 8.410 8.410 8.778 -0.368 RESID 5 (S): N 117.023 117.023 116.745 0.278 RESID 5 (S): HA 4.423 4.423 4.233 0.190 RESID 5 (S): C 175.039 175.039 175.891 -0.852 RESID 5 (S): CA 58.605 58.605 60.824 -2.219 RESID 5 (S): CB 64.044 64.044 63.113 0.931 RESID 5 (S): H 8.292 8.292 8.184 0.108 RESID 6 (G): N 110.718 110.718 107.495 3.223 RESID 6 (G): C 173.654 173.654 173.031 0.623 RESID 6 (G): CA 45.273 45.273 44.128 1.145 RESID 6 (G): H 8.446 8.446 8.309 0.137 RESID 7 (N): N 119.287 119.287 116.843 2.444 RESID 7 (N): HA 5.024 5.024 4.432 0.592 RESID 7 (N): C 173.672 173.672 173.554 0.118 RESID 7 (N): CA 51.357 51.357 54.705 -3.348 RESID 7 (N): CB 38.927 38.927 36.434 2.493 RESID 7 (N): H 8.273 8.273 7.744 0.529 RESID 8 (P): HA 4.447 4.447 4.289 0.158 RESID 8 (P): C 176.899 176.899 177.338 -0.439 RESID 8 (P): CA 63.429 63.429 65.297 -1.868 RESID 8 (P): CB 32.216 32.216 32.035 0.181 RESID 9 (S): N 115.642 115.642 115.284 0.358 RESID 9 (S): HA 4.415 4.415 4.310 0.105 RESID 9 (S): C 174.714 174.714 176.187 -1.473 RESID 9 (S): CA 58.488 58.488 58.992 -0.504 RESID 9 (S): CB 64.048 64.048 63.114 0.933 RESID 9 (S): H 8.336 8.336 8.104 0.232 RESID 10 (A): N 126.808 126.808 125.387 1.421 RESID 10 (A): HA 4.262 4.262 4.579 -0.317 RESID 10 (A): C 177.233 177.233 177.716 -0.483 RESID 10 (A): CA 53.230 53.230 54.569 -1.339 RESID 10 (A): CB 19.187 19.187 17.665 1.522 RESID 10 (A): H 8.137 8.137 9.036 -0.899 RESID 11 (A): N 120.449 120.449 119.647 0.802 RESID 11 (A): HA 4.261 4.261 4.232 0.029 RESID 11 (A): C 177.469 177.469 176.909 0.560 RESID 11 (A): CA 52.475 52.475 53.416 -0.941 RESID 11 (A): CB 19.485 19.485 20.205 -0.720 RESID 11 (A): H 7.851 7.851 8.094 -0.243 RESID 12 (S): N 114.186 114.186 111.449 2.737 RESID 12 (S): HA 4.312 4.312 4.427 -0.115 RESID 12 (S): C 173.593 173.593 172.835 0.758 RESID 12 (S): CA 58.099 58.099 58.098 0.001 RESID 12 (S): CB 63.320 63.320 62.207 1.113 RESID 12 (S): H 7.990 7.990 7.604 0.386 RESID 13 (F): N 118.092 118.092 121.428 -3.336 RESID 13 (F): HA 4.780 4.780 4.726 0.054 RESID 13 (F): C 174.220 174.220 173.158 1.062 RESID 13 (F): CA 56.717 56.717 55.996 0.721 RESID 13 (F): CB 41.151 41.151 40.165 0.986 RESID 13 (F): H 7.147 7.147 7.591 -0.444 RESID 14 (S): N 116.456 116.456 115.376 1.080 RESID 14 (S): HA 5.162 5.162 5.179 -0.017 RESID 14 (S): C 172.626 172.626 172.993 -0.367 RESID 14 (S): CA 57.390 57.390 57.611 -0.221 RESID 14 (S): CB 64.518 64.518 64.879 -0.361 RESID 14 (S): H 7.616 7.616 8.271 -0.655 RESID 15 (Y): N 122.384 122.384 122.966 -0.582 RESID 15 (Y): HA 5.206 5.206 5.007 0.199 RESID 15 (Y): C 172.543 172.543 173.451 -0.908 RESID 15 (Y): CA 55.946 55.946 56.404 -0.458 RESID 15 (Y): CB 43.227 43.227 42.803 0.424 RESID 15 (Y): H 8.558 8.558 9.387 -0.829 RESID 16 (P): HA 5.109 5.109 4.891 0.218 RESID 16 (P): C 176.475 176.475 176.663 -0.188 RESID 16 (P): CA 61.981 61.981 62.216 -0.235 RESID 16 (P): CB 32.662 32.662 32.020 0.642 RESID 17 (D): N 119.834 119.834 125.268 -5.434 RESID 17 (D): HA 5.739 5.739 4.915 0.824 RESID 17 (D): C 180.740 180.740 178.236 2.504 RESID 17 (D): CA 51.717 51.717 54.654 -2.937 RESID 17 (D): CB 42.561 42.561 43.404 -0.843 RESID 17 (D): H 8.643 8.643 8.969 -0.326 RESID 18 (I): N 118.340 118.340 123.048 -4.708 RESID 18 (I): HA 4.451 4.451 3.867 0.584 RESID 18 (I): C 175.742 175.742 176.380 -0.638 RESID 18 (I): CA 61.894 61.894 63.218 -1.324 RESID 18 (I): CB 39.240 39.240 38.247 0.993 RESID 18 (I): H 8.450 8.450 8.392 0.058 RESID 19 (N): N 119.377 119.377 116.579 2.798 RESID 19 (N): HA 5.015 5.015 4.597 0.418 RESID 19 (N): C 175.892 175.892 176.237 -0.345 RESID 19 (N): CA 53.307 53.307 53.966 -0.659 RESID 19 (N): CB 39.825 39.825 39.452 0.373 RESID 19 (N): H 8.376 8.376 7.960 0.416 RESID 20 (G): N 109.535 109.535 109.146 0.389 RESID 20 (G): C 174.285 174.285 173.056 1.229 RESID 20 (G): CA 45.793 45.793 44.768 1.025 RESID 20 (G): H 8.539 8.539 8.613 -0.074 RESID 21 (K): N 124.675 124.675 121.439 3.236 RESID 21 (K): HA 4.443 4.443 4.565 -0.122 RESID 21 (K): C 176.537 176.537 175.944 0.593 RESID 21 (K): CA 55.444 55.444 54.466 0.978 RESID 21 (K): CB 32.754 32.754 33.457 -0.703 RESID 21 (K): H 8.608 8.608 7.579 1.029 RESID 22 (T): N 120.666 120.666 124.496 -3.830 RESID 22 (T): HA 4.087 4.087 4.181 -0.094 RESID 22 (T): C 174.431 174.431 173.312 1.119 RESID 22 (T): CA 64.292 64.292 63.771 0.521 RESID 22 (T): CB 69.069 69.069 68.724 0.345 RESID 22 (T): H 8.595 8.595 8.833 -0.238 RESID 23 (V): N 131.207 131.207 129.678 1.529 RESID 23 (V): HA 4.192 4.192 4.352 -0.160 RESID 23 (V): C 174.244 174.244 175.074 -0.830 RESID 23 (V): CA 62.456 62.456 60.760 1.696 RESID 23 (V): CB 33.791 33.791 32.394 1.397 RESID 23 (V): H 8.937 8.937 8.835 0.102 RESID 24 (S): N 120.787 120.787 123.134 -2.347 RESID 24 (S): HA 5.407 5.407 5.084 0.323 RESID 24 (S): C 176.169 176.169 175.642 0.527 RESID 24 (S): CA 55.135 55.135 56.776 -1.641 RESID 24 (S): CB 65.646 65.646 65.375 0.271 RESID 24 (S): H 8.554 8.554 8.549 0.005 RESID 25 (L): N 124.332 124.332 121.773 2.559 RESID 25 (L): HA 3.687 3.687 3.801 -0.114 RESID 25 (L): C 179.364 179.364 177.728 1.636 RESID 25 (L): CA 58.217 58.217 57.087 1.130 RESID 25 (L): CB 40.538 40.538 41.403 -0.865 RESID 25 (L): H 7.811 7.811 8.379 -0.568 RESID 26 (A): N 119.799 119.799 119.268 0.531 RESID 26 (A): HA 3.993 3.993 3.994 -0.001 RESID 26 (A): C 179.719 179.719 178.992 0.727 RESID 26 (A): CA 54.663 54.663 54.180 0.483 RESID 26 (A): CB 18.323 18.323 18.275 0.048 RESID 26 (A): H 8.099 8.099 7.762 0.337 RESID 27 (D): N 116.553 116.553 119.536 -2.983 RESID 27 (D): HA 4.473 4.473 4.436 0.037 RESID 27 (D): C 176.915 176.915 176.765 0.150 RESID 27 (D): CA 56.251 56.251 56.363 -0.112 RESID 27 (D): CB 40.788 40.788 41.174 -0.386 RESID 27 (D): H 7.572 7.572 7.752 -0.180 RESID 28 (L): N 118.950 118.950 117.282 1.668 RESID 28 (L): HA 4.233 4.233 4.234 -0.001 RESID 28 (L): C 175.542 175.542 175.269 0.273 RESID 28 (L): CA 53.706 53.706 53.241 0.465 RESID 28 (L): CB 41.049 41.049 42.707 -1.658 RESID 28 (L): H 7.363 7.363 7.082 0.281 RESID 29 (K): N 118.429 118.429 120.131 -1.702 RESID 29 (K): HA 4.352 4.352 4.128 0.224 RESID 29 (K): C 178.063 178.063 177.274 0.789 RESID 29 (K): CA 57.777 57.777 56.753 1.024 RESID 29 (K): CB 33.440 33.440 33.624 -0.184 RESID 29 (K): H 6.780 6.780 7.115 -0.335 RESID 30 (G): N 112.426 112.426 112.506 -0.080 RESID 30 (G): C 173.801 173.801 173.944 -0.143 RESID 30 (G): CA 44.611 44.611 45.114 -0.503 RESID 30 (G): H 9.398 9.398 8.833 0.565 RESID 31 (K): N 119.295 119.295 120.472 -1.177 RESID 31 (K): HA 4.152 4.152 4.760 -0.608 RESID 31 (K): C 173.862 173.862 176.626 -2.764 RESID 31 (K): CA 55.188 55.188 53.866 1.322 RESID 31 (K): CB 36.968 36.968 36.127 0.841 RESID 31 (K): H 7.496 7.496 7.679 -0.183 RESID 32 (Y): N 116.984 116.984 119.257 -2.273 RESID 32 (Y): HA 4.157 4.157 4.556 -0.399 RESID 32 (Y): C 175.226 175.226 176.082 -0.856 RESID 32 (Y): CA 60.590 60.590 60.334 0.256 RESID 32 (Y): CB 39.121 39.121 39.177 -0.056 RESID 32 (Y): H 7.521 7.521 7.993 -0.472 RESID 33 (I): N 118.052 118.052 118.241 -0.189 RESID 33 (I): HA 4.907 4.907 4.645 0.262 RESID 33 (I): C 174.308 174.308 174.322 -0.014 RESID 33 (I): CA 60.702 60.702 60.167 0.535 RESID 33 (I): CB 41.616 41.616 41.903 -0.287 RESID 33 (I): H 8.467 8.467 9.106 -0.639 RESID 34 (Y): N 130.242 130.242 128.062 2.180 RESID 34 (Y): HA 5.526 5.526 5.326 0.200 RESID 34 (Y): C 174.245 174.245 173.549 0.696 RESID 34 (Y): CA 56.158 56.158 55.727 0.431 RESID 34 (Y): CB 40.133 40.133 40.687 -0.554 RESID 34 (Y): H 8.905 8.905 9.237 -0.332 RESID 35 (I): N 128.697 128.697 129.856 -1.159 RESID 35 (I): HA 5.342 5.342 4.939 0.403 RESID 35 (I): C 174.520 174.520 174.285 0.235 RESID 35 (I): CA 59.749 59.749 59.994 -0.245 RESID 35 (I): CB 40.899 40.899 39.645 1.254 RESID 35 (I): H 9.445 9.445 8.421 1.024 RESID 36 (D): N 123.675 123.675 125.673 -1.998 RESID 36 (D): HA 4.848 4.848 5.469 -0.621 RESID 36 (D): C 174.385 174.385 175.384 -0.999 RESID 36 (D): CA 51.294 51.294 51.529 -0.235 RESID 36 (D): CB 41.778 41.778 44.329 -2.551 RESID 36 (D): H 8.875 8.875 8.592 0.283 RESID 37 (V): N 127.159 127.159 119.606 7.553 RESID 37 (V): HA 4.959 4.959 4.877 0.082 RESID 37 (V): C 175.046 175.046 175.333 -0.287 RESID 37 (V): CA 62.245 62.245 61.425 0.820 RESID 37 (V): CB 31.807 31.807 33.008 -1.201 RESID 37 (V): H 8.603 8.603 7.878 0.725 RESID 38 (W): N 124.161 124.161 125.789 -1.628 RESID 38 (W): HA 5.237 5.237 5.363 -0.126 RESID 38 (W): C 171.995 171.995 173.410 -1.415 RESID 38 (W): CA 55.207 55.207 54.007 1.200 RESID 38 (W): CB 33.187 33.187 31.892 1.295 RESID 38 (W): H 8.562 8.562 8.575 -0.013 RESID 39 (A): N 116.252 116.252 124.361 -8.109 RESID 39 (A): HA 3.678 3.678 3.547 0.131 RESID 39 (A): C 178.664 178.664 175.322 3.342 RESID 39 (A): CA 51.466 51.466 49.926 1.540 RESID 39 (A): CB 22.341 22.341 20.959 1.382 RESID 39 (A): H 6.757 6.757 7.571 -0.814 RESID 40 (T): N 114.321 114.321 113.088 1.233 RESID 40 (T): HA 3.907 3.907 4.119 -0.212 RESID 40 (T): C 175.885 175.885 174.165 1.720 RESID 40 (T): CA 65.447 65.447 62.691 2.756 RESID 40 (T): CB 70.106 70.106 68.568 1.538 RESID 40 (T): H 9.639 9.639 7.856 1.783 RESID 41 (W): N 114.483 114.483 119.246 -4.763 RESID 41 (W): HA 4.563 4.563 4.887 -0.324 RESID 41 (W): C 176.189 176.189 175.022 1.167 RESID 41 (W): CA 54.698 54.698 53.733 0.965 RESID 41 (W): CB 29.977 29.977 28.230 1.747 RESID 41 (W): H 6.401 6.401 6.991 -0.590 RESID 42 (C): N 123.536 123.536 119.932 3.604 RESID 42 (C): HA 4.568 4.568 4.852 -0.284 RESID 42 (C): C 175.726 175.726 175.522 0.204 RESID 42 (C): CA 58.700 58.700 56.426 2.274 RESID 42 (C): CB 27.121 27.121 27.533 -0.412 RESID 42 (C): H 6.883 6.883 7.197 -0.314 RESID 43 (G): N 120.977 120.977 112.296 8.681 RESID 43 (G): CA 49.204 49.204 47.049 2.155 RESID 43 (G): H 9.653 9.653 8.979 0.674 RESID 44 (P): HA 4.487 4.487 4.294 0.193 RESID 44 (P): C 179.956 179.956 178.695 1.261 RESID 44 (P): CA 65.642 65.642 64.936 0.706 RESID 44 (P): CB 32.578 32.578 31.429 1.149 RESID 45 (C): N 113.925 113.925 115.732 -1.807 RESID 45 (C): HA 4.313 4.313 4.220 0.093 RESID 45 (C): C 178.325 178.325 176.295 2.030 RESID 45 (C): CA 63.392 63.392 61.514 1.877 RESID 45 (C): CB 28.505 28.505 27.678 0.827 RESID 45 (C): H 7.676 7.676 8.297 -0.621 RESID 46 (R): N 120.336 120.336 119.785 0.551 RESID 46 (R): HA 4.069 4.069 4.251 -0.182 RESID 46 (R): C 180.446 180.446 177.430 3.016 RESID 46 (R): CA 59.785 59.785 57.282 2.503 RESID 46 (R): CB 29.868 29.868 29.865 0.003 RESID 46 (R): H 8.109 8.109 7.708 0.401 RESID 47 (G): N 105.408 105.408 108.070 -2.662 RESID 47 (G): C 175.258 175.258 175.073 0.185 RESID 47 (G): CA 46.594 46.594 46.324 0.270 RESID 47 (G): H 8.466 8.466 7.824 0.642 RESID 48 (E): N 116.343 116.343 119.385 -3.042 RESID 48 (E): HA 4.525 4.525 4.587 -0.062 RESID 48 (E): C 176.535 176.535 177.877 -1.342 RESID 48 (E): CA 55.792 55.792 55.158 0.634 RESID 48 (E): CB 30.982 30.982 29.791 1.192 RESID 48 (E): H 7.050 7.050 7.808 -0.758 RESID 49 (L): N 118.652 118.652 122.485 -3.833 RESID 49 (L): HA 4.152 4.152 4.144 0.008 RESID 49 (L): C 176.832 176.832 176.578 0.254 RESID 49 (L): CA 59.345 59.345 60.235 -0.890 RESID 49 (L): CB 38.496 38.496 39.468 -0.973 RESID 49 (L): H 7.385 7.385 7.812 -0.427 RESID 50 (P): HA 4.253 4.253 4.150 0.103 RESID 50 (P): C 179.744 179.744 178.380 1.364 RESID 50 (P): CA 66.559 66.559 65.999 0.560 RESID 50 (P): CB 30.762 30.762 30.853 -0.091 RESID 51 (A): N 120.418 120.418 118.879 1.539 RESID 51 (A): HA 4.145 4.145 4.230 -0.085 RESID 51 (A): C 180.329 180.329 179.932 0.397 RESID 51 (A): CA 54.434 54.434 54.476 -0.042 RESID 51 (A): CB 18.370 18.370 18.142 0.228 RESID 51 (A): H 7.731 7.731 7.546 0.185 RESID 52 (L): N 121.506 121.506 119.836 1.670 RESID 52 (L): HA 3.988 3.988 4.028 -0.040 RESID 52 (L): C 177.944 177.944 178.418 -0.474 RESID 52 (L): CA 58.327 58.327 57.980 0.347 RESID 52 (L): CB 42.382 42.382 42.158 0.224 RESID 52 (L): H 8.355 8.355 7.736 0.619 RESID 53 (K): N 119.732 119.732 119.422 0.310 RESID 53 (K): HA 3.903 3.903 4.104 -0.201 RESID 53 (K): C 179.030 179.030 179.058 -0.028 RESID 53 (K): CA 59.846 59.846 58.691 1.155 RESID 53 (K): CB 32.211 32.211 31.545 0.666 RESID 53 (K): H 8.148 8.148 7.601 0.547 RESID 54 (E): N 117.779 117.779 120.790 -3.011 RESID 54 (E): HA 4.059 4.059 3.968 0.091 RESID 54 (E): C 179.646 179.646 178.903 0.743 RESID 54 (E): CA 59.625 59.625 59.663 -0.038 RESID 54 (E): CB 29.567 29.567 29.556 0.011 RESID 54 (E): H 7.585 7.585 8.080 -0.495 RESID 55 (L): N 120.581 120.581 120.127 0.454 RESID 55 (L): HA 4.193 4.193 4.069 0.124 RESID 55 (L): C 178.557 178.557 178.515 0.042 RESID 55 (L): CA 58.235 58.235 58.026 0.209 RESID 55 (L): CB 43.011 43.011 41.934 1.077 RESID 55 (L): H 8.096 8.096 7.847 0.249 RESID 56 (E): N 118.023 118.023 118.753 -0.730 RESID 56 (E): HA 3.177 3.177 3.193 -0.016 RESID 56 (E): C 179.650 179.650 178.983 0.667 RESID 56 (E): CA 58.871 58.871 59.280 -0.409 RESID 56 (E): CB 26.985 26.985 28.924 -1.939 RESID 56 (E): H 8.181 8.181 7.780 0.401 RESID 57 (E): N 117.828 117.828 118.387 -0.559 RESID 57 (E): HA 4.104 4.104 4.025 0.079 RESID 57 (E): C 179.700 179.700 179.397 0.303 RESID 57 (E): CA 59.027 59.027 58.828 0.199 RESID 57 (E): CB 29.665 29.665 29.352 0.313 RESID 57 (E): H 7.762 7.762 8.237 -0.475 RESID 58 (K): N 120.896 120.896 119.776 1.120 RESID 58 (K): HA 3.979 3.979 3.957 0.022 RESID 58 (K): C 178.715 178.715 178.789 -0.074 RESID 58 (K): CA 59.078 59.078 59.041 0.037 RESID 58 (K): CB 32.980 32.980 32.711 0.270 RESID 58 (K): H 8.410 8.410 7.681 0.729 RESID 59 (Y): N 113.713 113.713 116.334 -2.621 RESID 59 (Y): HA 4.312 4.312 4.492 -0.180 RESID 59 (Y): C 175.025 175.025 174.706 0.319 RESID 59 (Y): CA 58.973 58.973 56.736 2.236 RESID 59 (Y): CB 37.434 37.434 37.831 -0.397 RESID 59 (Y): H 8.102 8.102 7.815 0.287 RESID 60 (A): N 126.637 126.637 122.825 3.812 RESID 60 (A): HA 4.418 4.418 4.360 0.058 RESID 60 (A): C 179.208 179.208 178.023 1.185 RESID 60 (A): CA 54.534 54.534 53.436 1.098 RESID 60 (A): CB 18.589 18.589 18.992 -0.403 RESID 60 (A): H 7.201 7.201 7.566 -0.365 RESID 61 (G): N 111.816 111.816 110.169 1.647 RESID 61 (G): C 174.698 174.698 174.765 -0.067 RESID 61 (G): CA 45.904 45.904 45.554 0.350 RESID 61 (G): H 9.184 9.184 8.776 0.408 RESID 62 (K): N 118.497 118.497 120.286 -1.789 RESID 62 (K): HA 4.879 4.879 4.456 0.423 RESID 62 (K): C 179.019 179.019 175.655 3.364 RESID 62 (K): CA 53.988 53.988 54.720 -0.732 RESID 62 (K): CB 33.840 33.840 33.347 0.493 RESID 62 (K): H 8.019 8.019 7.598 0.421 RESID 63 (D): N 122.982 122.982 120.828 2.154 RESID 63 (D): HA 4.527 4.527 4.817 -0.290 RESID 63 (D): C 174.065 174.065 174.377 -0.312 RESID 63 (D): CA 55.055 55.055 53.422 1.633 RESID 63 (D): CB 38.582 38.582 40.364 -1.782 RESID 63 (D): H 8.709 8.709 8.579 0.130 RESID 64 (I): N 122.219 122.219 118.057 4.162 RESID 64 (I): HA 4.607 4.607 4.584 0.023 RESID 64 (I): C 174.627 174.627 173.472 1.155 RESID 64 (I): CA 59.712 59.712 59.615 0.097 RESID 64 (I): CB 42.133 42.133 41.584 0.549 RESID 64 (I): H 8.678 8.678 7.288 1.390 RESID 65 (H): N 125.584 125.584 122.481 3.103 RESID 65 (H): HA 5.043 5.043 4.998 0.045 RESID 65 (H): C 174.153 174.153 173.965 0.188 RESID 65 (H): CA 54.959 54.959 54.538 0.421 RESID 65 (H): CB 34.156 34.156 32.042 2.114 RESID 65 (H): H 9.204 9.204 8.417 0.787 RESID 66 (F): N 123.244 123.244 125.155 -1.911 RESID 66 (F): HA 5.210 5.210 5.196 0.014 RESID 66 (F): C 175.463 175.463 175.319 0.144 RESID 66 (F): CA 58.088 58.088 58.637 -0.549 RESID 66 (F): CB 39.637 39.637 39.231 0.406 RESID 66 (F): H 9.262 9.262 9.237 0.025 RESID 67 (V): N 126.201 126.201 125.920 0.281 RESID 67 (V): HA 4.834 4.834 4.939 -0.105 RESID 67 (V): C 174.364 174.364 175.558 -1.194 RESID 67 (V): CA 60.724 60.724 60.778 -0.054 RESID 67 (V): CB 34.893 34.893 34.114 0.779 RESID 67 (V): H 8.843 8.843 9.203 -0.360 RESID 68 (S): N 124.528 124.528 123.485 1.043 RESID 68 (S): HA 5.585 5.585 5.474 0.111 RESID 68 (S): C 172.858 172.858 173.528 -0.670 RESID 68 (S): CA 57.282 57.282 57.519 -0.237 RESID 68 (S): CB 65.032 65.032 63.830 1.202 RESID 68 (S): H 9.243 9.243 8.831 0.412 RESID 69 (L): N 126.695 126.695 124.530 2.165 RESID 69 (L): HA 4.517 4.517 5.457 -0.940 RESID 69 (L): C 174.652 174.652 175.946 -1.294 RESID 69 (L): CA 52.827 52.827 54.761 -1.934 RESID 69 (L): CB 43.895 43.895 45.911 -2.016 RESID 69 (L): H 9.360 9.360 9.284 0.076 RESID 70 (S): N 116.379 116.379 118.996 -2.617 RESID 70 (S): HA 4.905 4.905 5.076 -0.171 RESID 70 (S): C 176.307 176.307 175.067 1.240 RESID 70 (S): CA 55.213 55.213 55.636 -0.423 RESID 70 (S): CB 63.519 63.519 63.821 -0.302 RESID 70 (S): H 7.981 7.981 8.757 -0.776 RESID 71 (C): N 124.670 124.670 127.501 -2.831 RESID 71 (C): HA 4.958 4.958 4.281 0.677 RESID 71 (C): C 173.996 173.996 174.472 -0.476 RESID 71 (C): CA 55.483 55.483 59.417 -3.934 RESID 71 (C): CB 28.112 28.112 26.759 1.353 RESID 71 (C): H 8.609 8.609 9.058 -0.449 RESID 72 (D): N 122.398 122.398 121.196 1.202 RESID 72 (D): HA 4.292 4.292 4.752 -0.460 RESID 72 (D): C 176.653 176.653 175.817 0.836 RESID 72 (D): CA 56.782 56.782 54.924 1.858 RESID 72 (D): CB 41.526 41.526 42.592 -1.066 RESID 72 (D): H 8.557 8.557 7.352 1.205 RESID 73 (K): HA 4.065 4.065 4.377 -0.312 RESID 73 (K): C 176.545 176.545 176.565 -0.020 RESID 73 (K): CA 58.458 58.458 56.831 1.627 RESID 73 (K): CB 32.641 32.641 33.620 -0.979 RESID 74 (N): N 117.616 117.616 121.483 -3.867 RESID 74 (N): HA 4.905 4.905 4.935 -0.030 RESID 74 (N): C 174.894 174.894 174.905 -0.011 RESID 74 (N): CA 51.521 51.521 52.469 -0.948 RESID 74 (N): CB 38.109 38.109 37.889 0.220 RESID 74 (N): H 8.625 8.625 8.554 0.071 RESID 75 (K): N 126.797 126.797 122.955 3.842 RESID 75 (K): HA 3.423 3.423 3.784 -0.361 RESID 75 (K): C 178.058 178.058 178.080 -0.022 RESID 75 (K): CA 60.173 60.173 60.669 -0.496 RESID 75 (K): CB 33.291 33.291 32.335 0.956 RESID 75 (K): H 8.588 8.588 7.581 1.007 RESID 76 (K): N 117.875 117.875 118.473 -0.598 RESID 76 (K): HA 4.200 4.200 4.284 -0.084 RESID 76 (K): C 178.791 178.791 178.667 0.124 RESID 76 (K): CA 58.608 58.608 59.144 -0.536 RESID 76 (K): CB 31.490 31.490 31.452 0.038 RESID 76 (K): H 8.041 8.041 8.331 -0.290 RESID 77 (A): N 121.567 121.567 121.621 -0.054 RESID 77 (A): HA 4.123 4.123 4.143 -0.020 RESID 77 (A): C 181.191 181.191 179.491 1.700 RESID 77 (A): CA 54.957 54.957 54.882 0.075 RESID 77 (A): CB 17.759 17.759 18.092 -0.333 RESID 77 (A): H 7.366 7.366 7.674 -0.308 RESID 78 (W): N 119.497 119.497 120.176 -0.679 RESID 78 (W): HA 4.077 4.077 4.151 -0.074 RESID 78 (W): C 175.942 175.942 177.710 -1.768 RESID 78 (W): CA 61.761 61.761 59.447 2.314 RESID 78 (W): CB 27.272 27.272 29.818 -2.546 RESID 78 (W): H 7.187 7.187 8.104 -0.917 RESID 79 (E): N 118.771 118.771 118.748 0.023 RESID 79 (E): HA 3.014 3.014 3.573 -0.559 RESID 79 (E): C 179.863 179.863 179.031 0.832 RESID 79 (E): CA 59.110 59.110 60.223 -1.113 RESID 79 (E): CB 30.220 30.220 29.188 1.032 RESID 79 (E): H 8.813 8.813 8.439 0.374 RESID 80 (N): N 115.964 115.964 117.632 -1.668 RESID 80 (N): HA 4.339 4.339 4.410 -0.071 RESID 80 (N): C 176.749 176.749 177.533 -0.784 RESID 80 (N): CA 56.035 56.035 55.978 0.057 RESID 80 (N): CB 38.489 38.489 38.331 0.158 RESID 80 (N): H 8.491 8.491 7.678 0.813 RESID 81 (M): N 119.670 119.670 120.692 -1.022 RESID 81 (M): HA 4.149 4.149 4.247 -0.098 RESID 81 (M): C 177.933 177.933 178.008 -0.075 RESID 81 (M): CA 60.276 60.276 59.049 1.227 RESID 81 (M): CB 32.518 32.518 32.977 -0.459 RESID 81 (M): H 7.667 7.667 7.760 -0.093 RESID 82 (V): N 117.634 117.634 119.001 -1.367 RESID 82 (V): HA 3.303 3.303 3.534 -0.231 RESID 82 (V): C 179.005 179.005 177.500 1.505 RESID 82 (V): CA 67.037 67.037 65.979 1.058 RESID 82 (V): CB 31.765 31.765 31.089 0.676 RESID 82 (V): H 8.338 8.338 7.755 0.583 RESID 83 (T): N 110.519 110.519 116.399 -5.880 RESID 83 (T): HA 3.983 3.983 3.989 -0.006 RESID 83 (T): C 177.591 177.591 176.586 1.005 RESID 83 (T): CA 65.431 65.431 66.772 -1.341 RESID 83 (T): CB 69.156 69.156 68.752 0.404 RESID 83 (T): H 7.659 7.659 7.795 -0.136 RESID 84 (K): N 123.927 123.927 120.522 3.405 RESID 84 (K): HA 4.069 4.069 4.225 -0.156 RESID 84 (K): C 178.582 178.582 177.949 0.633 RESID 84 (K): CA 59.877 59.877 58.108 1.768 RESID 84 (K): CB 32.323 32.323 32.422 -0.099 RESID 84 (K): H 8.665 8.665 7.704 0.961 RESID 85 (D): N 116.280 116.280 117.401 -1.121 RESID 85 (D): HA 4.750 4.750 4.663 0.087 RESID 85 (D): C 175.086 175.086 175.583 -0.497 RESID 85 (D): CA 54.693 54.693 54.575 0.118 RESID 85 (D): CB 39.685 39.685 41.171 -1.486 RESID 85 (D): H 8.179 8.179 8.214 -0.035 RESID 86 (Q): N 116.258 116.258 112.712 3.546 RESID 86 (Q): HA 3.908 3.908 3.919 -0.011 RESID 86 (Q): C 175.659 175.659 175.780 -0.121 RESID 86 (Q): CA 56.171 56.171 56.569 -0.398 RESID 86 (Q): CB 26.290 26.290 26.105 0.185 RESID 86 (Q): H 7.431 7.431 7.550 -0.119 RESID 87 (L): N 117.031 117.031 120.970 -3.939 RESID 87 (L): HA 4.090 4.090 4.089 0.001 RESID 87 (L): C 178.225 178.225 176.045 2.180 RESID 87 (L): CA 55.932 55.932 55.779 0.153 RESID 87 (L): CB 41.202 41.202 40.631 0.571 RESID 87 (L): H 7.736 7.736 7.607 0.129 RESID 88 (K): N 122.367 122.367 122.134 0.233 RESID 88 (K): HA 4.636 4.636 5.158 -0.522 RESID 88 (K): C 177.538 177.538 176.730 0.808 RESID 88 (K): CA 54.930 54.930 53.343 1.587 RESID 88 (K): CB 33.316 33.316 35.169 -1.853 RESID 88 (K): H 8.496 8.496 7.761 0.735 RESID 89 (G): N 108.452 108.452 106.351 2.101 RESID 89 (G): C 173.781 173.781 173.195 0.586 RESID 89 (G): CA 45.358 45.358 44.515 0.843 RESID 89 (G): H 8.497 8.497 8.197 0.300 RESID 90 (I): N 123.295 123.295 123.356 -0.061 RESID 90 (I): HA 4.371 4.371 4.357 0.014 RESID 90 (I): C 175.606 175.606 174.278 1.328 RESID 90 (I): CA 62.001 62.001 59.406 2.595 RESID 90 (I): CB 38.036 38.036 37.153 0.883 RESID 90 (I): H 8.728 8.728 7.997 0.731 RESID 91 (Q): N 128.632 128.632 125.675 2.957 RESID 91 (Q): HA 4.766 4.766 4.772 -0.006 RESID 91 (Q): C 174.618 174.618 174.119 0.499 RESID 91 (Q): CA 54.850 54.850 54.071 0.779 RESID 91 (Q): CB 28.341 28.341 29.808 -1.467 RESID 91 (Q): H 8.762 8.762 9.345 -0.583 RESID 92 (L): N 120.830 120.830 124.868 -4.038 RESID 92 (L): HA 5.580 5.580 4.859 0.721 RESID 92 (L): C 176.828 176.828 175.719 1.109 RESID 92 (L): CA 52.801 52.801 54.362 -1.561 RESID 92 (L): CB 44.210 44.210 43.911 0.299 RESID 92 (L): H 9.011 9.011 9.147 -0.136 RESID 93 (H): N 121.481 121.481 121.811 -0.330 RESID 93 (H): HA 3.931 3.931 5.021 -1.090 RESID 93 (H): C 173.590 173.590 173.671 -0.081 RESID 93 (H): CA 56.583 56.583 55.264 1.319 RESID 93 (H): CB 32.250 32.250 33.508 -1.258 RESID 93 (H): H 8.038 8.038 8.987 -0.949 RESID 94 (M): N 121.881 121.881 125.593 -3.712 RESID 94 (M): HA 3.866 3.866 4.453 -0.587 RESID 94 (M): C 177.035 177.035 176.209 0.826 RESID 94 (M): CA 55.189 55.189 57.367 -2.178 RESID 94 (M): CB 33.993 33.993 33.996 -0.003 RESID 94 (M): H 8.039 8.039 8.607 -0.568 RESID 95 (G): N 104.041 104.041 106.110 -2.069 RESID 95 (G): C 174.251 174.251 174.358 -0.107 RESID 95 (G): CA 46.580 46.580 44.665 1.915 RESID 95 (G): H 5.666 5.666 7.848 -2.182 RESID 96 (T): N 114.114 114.114 109.502 4.612 RESID 96 (T): HA 4.211 4.211 3.766 0.445 RESID 96 (T): C 175.122 175.122 174.529 0.593 RESID 96 (T): CA 61.339 61.339 63.548 -2.209 RESID 96 (T): CB 68.615 68.615 68.042 0.573 RESID 96 (T): H 8.517 8.517 7.847 0.670 RESID 97 (D): N 121.892 121.892 120.914 0.978 RESID 97 (D): HA 4.585 4.585 4.672 -0.087 RESID 97 (D): C 178.241 178.241 176.346 1.895 RESID 97 (D): CA 55.800 55.800 54.368 1.432 RESID 97 (D): CB 43.129 43.129 39.135 3.994 RESID 97 (D): H 7.563 7.563 8.618 -1.055 RESID 98 (R): N 127.508 127.508 118.322 9.186 RESID 98 (R): HA 4.392 4.392 4.417 -0.025 RESID 98 (R): C 176.724 176.724 176.937 -0.213 RESID 98 (R): CA 55.939 55.939 56.675 -0.736 RESID 98 (R): CB 30.291 30.291 28.948 1.343 RESID 98 (R): H 9.225 9.225 7.748 1.477 RESID 99 (T): N 116.384 116.384 116.980 -0.596 RESID 99 (T): HA 3.987 3.987 4.431 -0.444 RESID 99 (T): C 176.969 176.969 175.377 1.592 RESID 99 (T): CA 67.714 67.714 66.483 1.231 RESID 99 (T): CB 68.777 68.777 68.638 0.139 RESID 99 (T): H 8.382 8.382 7.877 0.505 RESID 100 (F): N 123.232 123.232 121.617 1.615 RESID 100 (F): HA 4.173 4.173 4.286 -0.113 RESID 100 (F): C 177.010 177.010 176.089 0.921 RESID 100 (F): CA 61.923 61.923 59.430 2.493 RESID 100 (F): CB 40.762 40.762 39.272 1.490 RESID 100 (F): H 7.998 7.998 7.790 0.208 RESID 101 (M): N 115.968 115.968 117.782 -1.814 RESID 101 (M): HA 3.975 3.975 4.165 -0.190 RESID 101 (M): C 178.763 178.763 178.042 0.721 RESID 101 (M): CA 58.552 58.552 57.632 0.920 RESID 101 (M): CB 32.593 32.593 32.199 0.394 RESID 101 (M): H 7.828 7.828 8.030 -0.202 RESID 102 (D): N 117.553 117.553 120.162 -2.609 RESID 102 (D): HA 4.522 4.522 4.661 -0.139 RESID 102 (D): C 179.503 179.503 178.089 1.414 RESID 102 (D): CA 56.890 56.890 57.101 -0.211 RESID 102 (D): CB 39.926 39.926 40.530 -0.604 RESID 102 (D): H 8.828 8.828 7.856 0.972 RESID 103 (A): N 122.984 122.984 122.305 0.679 RESID 103 (A): HA 3.986 3.986 4.093 -0.107 RESID 103 (A): C 178.782 178.782 177.872 0.910 RESID 103 (A): CA 55.094 55.094 53.987 1.107 RESID 103 (A): CB 18.563 18.563 18.076 0.487 RESID 103 (A): H 7.567 7.567 7.204 0.363 RESID 104 (Y): N 112.159 112.159 116.879 -4.720 RESID 104 (Y): HA 4.224 4.224 4.455 -0.231 RESID 104 (Y): C 173.821 173.821 175.394 -1.573 RESID 104 (Y): CA 58.498 58.498 57.396 1.102 RESID 104 (Y): CB 38.393 38.393 38.261 0.132 RESID 104 (Y): H 7.203 7.203 7.351 -0.148 RESID 105 (L): N 119.433 119.433 113.473 5.960 RESID 105 (L): HA 3.985 3.985 4.018 -0.033 RESID 105 (L): C 176.721 176.721 175.881 0.840 RESID 105 (L): CA 55.785 55.785 56.458 -0.673 RESID 105 (L): CB 38.443 38.443 39.089 -0.646 RESID 105 (L): H 7.582 7.582 7.469 0.113 RESID 106 (I): N 119.575 119.575 120.316 -0.741 RESID 106 (I): HA 4.002 4.002 4.194 -0.192 RESID 106 (I): C 175.459 175.459 175.124 0.335 RESID 106 (I): CA 62.043 62.043 58.998 3.045 RESID 106 (I): CB 36.335 36.335 36.420 -0.086 RESID 106 (I): H 8.774 8.774 7.753 1.021 RESID 107 (N): N 126.514 126.514 123.468 3.046 RESID 107 (N): HA 4.863 4.863 4.672 0.191 RESID 107 (N): C 174.584 174.584 175.060 -0.476 RESID 107 (N): CA 53.112 53.112 52.991 0.121 RESID 107 (N): CB 38.977 38.977 38.993 -0.016 RESID 107 (N): H 8.364 8.364 8.410 -0.046 RESID 108 (G): N 108.469 108.469 106.778 1.691 RESID 108 (G): C 171.245 171.245 172.957 -1.712 RESID 108 (G): CA 45.269 45.269 43.930 1.339 RESID 108 (G): H 7.678 7.678 7.540 0.138 RESID 109 (I): N 112.817 112.817 124.072 -11.255 RESID 109 (I): HA 4.406 4.406 4.248 0.158 RESID 109 (I): C 173.498 173.498 174.392 -0.894 RESID 109 (I): CA 58.384 58.384 58.751 -0.367 RESID 109 (I): CB 40.322 40.322 38.363 1.959 RESID 109 (I): H 7.868 7.868 8.300 -0.432 RESID 110 (P): HA 4.742 4.742 4.466 0.276 RESID 110 (P): C 175.715 175.715 174.982 0.733 RESID 110 (P): CA 62.277 62.277 61.715 0.562 RESID 110 (P): CB 36.368 36.368 32.460 3.908 RESID 111 (R): N 122.358 122.358 120.980 1.378 RESID 111 (R): HA 4.469 4.469 4.071 0.398 RESID 111 (R): C 171.541 171.541 174.711 -3.170 RESID 111 (R): CA 54.356 54.356 54.065 0.291 RESID 111 (R): CB 33.430 33.430 31.851 1.579 RESID 111 (R): H 7.732 7.732 8.214 -0.482 RESID 112 (F): N 125.103 125.103 122.678 2.425 RESID 112 (F): HA 5.773 5.773 4.888 0.885 RESID 112 (F): C 175.097 175.097 175.347 -0.250 RESID 112 (F): CA 55.791 55.791 56.554 -0.763 RESID 112 (F): CB 40.928 40.928 39.852 1.076 RESID 112 (F): H 8.929 8.929 8.370 0.559 RESID 113 (I): N 123.778 123.778 121.373 2.405 RESID 113 (I): HA 4.543 4.543 4.842 -0.299 RESID 113 (I): C 173.197 173.197 174.184 -0.987 RESID 113 (I): CA 60.286 60.286 59.655 0.631 RESID 113 (I): CB 44.246 44.246 42.313 1.933 RESID 113 (I): H 8.873 8.873 8.737 0.136 RESID 114 (L): N 127.146 127.146 126.436 0.710 RESID 114 (L): HA 6.014 6.014 5.477 0.537 RESID 114 (L): C 175.080 175.080 174.589 0.491 RESID 114 (L): CA 53.401 53.401 53.447 -0.046 RESID 114 (L): CB 47.370 47.370 46.384 0.986 RESID 114 (L): H 8.974 8.974 8.820 0.154 RESID 115 (L): N 128.323 128.323 125.273 3.050 RESID 115 (L): HA 5.432 5.432 5.217 0.215 RESID 115 (L): C 176.660 176.660 175.859 0.801 RESID 115 (L): CA 53.077 53.077 53.578 -0.501 RESID 115 (L): CB 44.584 44.584 46.464 -1.880 RESID 115 (L): H 9.874 9.874 9.321 0.553 RESID 116 (D): N 119.834 119.834 122.021 -2.187 RESID 116 (D): HA 4.935 4.935 5.161 -0.226 RESID 116 (D): C 176.898 176.898 177.669 -0.771 RESID 116 (D): CA 52.305 52.305 53.192 -0.887 RESID 116 (D): CB 41.028 41.028 41.844 -0.816 RESID 116 (D): H 9.357 9.357 9.154 0.203 RESID 117 (R): N 113.356 113.356 117.659 -4.303 RESID 117 (R): HA 3.717 3.717 4.020 -0.303 RESID 117 (R): C 177.105 177.105 177.675 -0.570 RESID 117 (R): CA 58.185 58.185 59.061 -0.876 RESID 117 (R): CB 30.437 30.437 29.872 0.565 RESID 117 (R): H 7.697 7.697 8.434 -0.737 RESID 118 (D): N 117.226 117.226 117.123 0.103 RESID 118 (D): HA 4.895 4.895 4.570 0.325 RESID 118 (D): C 176.657 176.657 176.083 0.574 RESID 118 (D): CA 53.517 53.517 53.978 -0.461 RESID 118 (D): CB 42.556 42.556 41.240 1.316 RESID 118 (D): H 8.456 8.456 8.393 0.063 RESID 119 (G): N 109.074 109.074 107.475 1.599 RESID 119 (G): C 173.355 173.355 174.083 -0.728 RESID 119 (G): CA 46.256 46.256 45.530 0.726 RESID 119 (G): H 8.183 8.183 8.139 0.044 RESID 120 (K): N 120.744 120.744 120.314 0.430 RESID 120 (K): HA 4.533 4.533 4.774 -0.241 RESID 120 (K): C 177.229 177.229 176.585 0.644 RESID 120 (K): CA 55.287 55.287 53.353 1.933 RESID 120 (K): CB 32.581 32.581 33.333 -0.751 RESID 120 (K): H 8.449 8.449 7.891 0.558 RESID 121 (I): N 121.221 121.221 127.505 -6.284 RESID 121 (I): HA 3.886 3.886 3.983 -0.097 RESID 121 (I): C 177.819 177.819 176.808 1.011 RESID 121 (I): CA 63.915 63.915 63.664 0.251 RESID 121 (I): CB 39.390 39.390 37.364 2.026 RESID 121 (I): H 8.715 8.715 9.055 -0.340 RESID 122 (I): N 127.165 127.165 128.122 -0.957 RESID 122 (I): HA 4.341 4.341 4.176 0.165 RESID 122 (I): C 176.978 176.978 176.137 0.841 RESID 122 (I): CA 63.719 63.719 62.529 1.190 RESID 122 (I): CB 38.652 38.652 38.849 -0.197 RESID 122 (I): H 8.974 8.974 8.772 0.202 RESID 123 (S): N 111.227 111.227 114.924 -3.697 RESID 123 (S): HA 4.738 4.738 4.749 -0.011 RESID 123 (S): C 174.184 174.184 173.774 0.410 RESID 123 (S): CA 57.383 57.383 57.295 0.088 RESID 123 (S): CB 65.326 65.326 64.883 0.443 RESID 123 (S): H 7.850 7.850 8.250 -0.400 RESID 124 (A): N 131.373 131.373 129.098 2.275 RESID 124 (A): HA 4.485 4.485 4.158 0.327 RESID 124 (A): C 175.147 175.147 177.110 -1.963 RESID 124 (A): CA 53.035 53.035 54.580 -1.545 RESID 124 (A): CB 18.662 18.662 19.184 -0.522 RESID 124 (A): H 9.384 9.384 8.719 0.665 RESID 125 (N): N 119.476 119.476 116.448 3.028 RESID 125 (N): HA 5.056 5.056 4.826 0.230 RESID 125 (N): C 173.593 173.593 174.113 -0.520 RESID 125 (N): CA 52.352 52.352 52.657 -0.305 RESID 125 (N): CB 38.304 38.304 38.897 -0.593 RESID 125 (N): H 8.191 8.191 7.923 0.268 RESID 126 (M): N 122.705 122.705 124.428 -1.723 RESID 126 (M): HA 4.585 4.585 4.921 -0.336 RESID 126 (M): C 175.215 175.215 174.803 0.412 RESID 126 (M): CA 53.849 53.849 52.925 0.924 RESID 126 (M): CB 31.312 31.312 36.255 -4.943 RESID 126 (M): H 8.376 8.376 9.003 -0.627 RESID 127 (T): N 111.016 111.016 112.723 -1.707 RESID 127 (T): HA 4.291 4.291 4.581 -0.290 RESID 127 (T): C 174.574 174.574 173.622 0.952 RESID 127 (T): CA 62.085 62.085 60.356 1.729 RESID 127 (T): CB 69.733 69.733 69.701 0.032 RESID 127 (T): H 7.714 7.714 8.435 -0.721 RESID 128 (R): N 118.722 118.722 122.657 -3.935 RESID 128 (R): HA 3.308 3.308 2.951 0.357 RESID 128 (R): C 176.978 176.978 176.064 0.914 RESID 128 (R): CA 54.727 54.727 55.471 -0.744 RESID 128 (R): CB 29.598 29.598 28.016 1.582 RESID 128 (R): H 8.658 8.658 8.026 0.632 RESID 129 (P): HA 3.933 3.933 4.266 -0.333 RESID 129 (P): C 175.794 175.794 177.422 -1.628 RESID 129 (P): CA 66.549 66.549 65.192 1.357 RESID 129 (P): CB 31.677 31.677 31.690 -0.013 RESID 130 (S): N 108.696 108.696 112.699 -4.003 RESID 130 (S): HA 3.988 3.988 4.385 -0.397 RESID 130 (S): C 174.445 174.445 173.997 0.448 RESID 130 (S): CA 58.911 58.911 58.353 0.558 RESID 130 (S): CB 62.680 62.680 63.419 -0.739 RESID 130 (S): H 8.375 8.375 7.952 0.423 RESID 131 (D): N 126.377 126.377 122.456 3.921 RESID 131 (D): HA 4.872 4.872 4.862 0.010 RESID 131 (D): C 176.879 176.879 175.555 1.324 RESID 131 (D): CA 51.195 51.195 51.504 -0.309 RESID 131 (D): CB 42.816 42.816 43.069 -0.253 RESID 131 (D): H 7.514 7.514 7.506 0.008 RESID 132 (P): HA 4.392 4.392 4.325 0.067 RESID 132 (P): C 178.097 178.097 178.245 -0.148 RESID 132 (P): CA 65.079 65.079 64.702 0.377 RESID 132 (P): CB 32.409 32.409 32.265 0.144 RESID 133 (K): N 116.306 116.306 118.534 -2.228 RESID 133 (K): HA 3.958 3.958 4.137 -0.179 RESID 133 (K): C 179.532 179.532 178.722 0.810 RESID 133 (K): CA 58.521 58.521 58.382 0.139 RESID 133 (K): CB 32.191 32.191 31.501 0.690 RESID 133 (K): H 8.842 8.842 8.470 0.372 RESID 134 (T): N 120.833 120.833 116.710 4.123 RESID 134 (T): HA 3.147 3.147 3.607 -0.460 RESID 134 (T): C 173.356 173.356 175.420 -2.064 RESID 134 (T): CA 66.383 66.383 66.328 0.055 RESID 134 (T): CB 66.847 66.847 68.071 -1.224 RESID 134 (T): H 8.292 8.292 7.497 0.795 RESID 135 (A): N 121.720 121.720 122.842 -1.122 RESID 135 (A): HA 3.583 3.583 3.857 -0.274 RESID 135 (A): C 178.902 178.902 179.299 -0.397 RESID 135 (A): CA 54.999 54.999 54.927 0.072 RESID 135 (A): CB 17.775 17.775 18.065 -0.290 RESID 135 (A): H 7.030 7.030 7.340 -0.310 RESID 136 (E): N 114.623 114.623 118.304 -3.681 RESID 136 (E): HA 3.922 3.922 3.867 0.055 RESID 136 (E): C 179.199 179.199 179.297 -0.098 RESID 136 (E): CA 59.837 59.837 59.524 0.313 RESID 136 (E): CB 29.786 29.786 29.351 0.435 RESID 136 (E): H 7.216 7.216 7.732 -0.516 RESID 137 (K): N 120.789 120.789 118.726 2.063 RESID 137 (K): HA 4.204 4.204 3.908 0.296 RESID 137 (K): C 178.834 178.834 179.098 -0.264 RESID 137 (K): CA 57.343 57.343 59.327 -1.984 RESID 137 (K): CB 30.463 30.463 32.062 -1.599 RESID 137 (K): H 7.681 7.681 7.753 -0.072 RESID 138 (F): N 118.373 118.373 118.294 0.079 RESID 138 (F): HA 4.033 4.033 3.962 0.071 RESID 138 (F): C 178.027 178.027 177.622 0.405 RESID 138 (F): CA 57.507 57.507 60.206 -2.700 RESID 138 (F): CB 35.889 35.889 37.699 -1.810 RESID 138 (F): H 8.059 8.059 7.271 0.788 RESID 139 (N): N 117.611 117.611 116.377 1.234 RESID 139 (N): HA 4.404 4.404 4.481 -0.077 RESID 139 (N): C 178.190 178.190 177.628 0.562 RESID 139 (N): CA 56.224 56.224 55.828 0.396 RESID 139 (N): CB 36.734 36.734 38.336 -1.602 RESID 139 (N): H 8.683 8.683 8.454 0.229 RESID 140 (E): N 121.432 121.432 122.368 -0.936 RESID 140 (E): HA 4.005 4.005 4.289 -0.284 RESID 140 (E): C 179.751 179.751 178.845 0.906 RESID 140 (E): CA 59.310 59.310 58.848 0.462 RESID 140 (E): CB 30.055 30.055 29.918 0.137 RESID 140 (E): H 7.868 7.868 8.253 -0.385 RESID 141 (L): N 119.968 119.968 119.115 0.853 RESID 141 (L): HA 4.016 4.016 3.984 0.032 RESID 141 (L): C 179.293 179.293 179.163 0.130 RESID 141 (L): CA 57.436 57.436 57.039 0.397 RESID 141 (L): CB 41.183 41.183 41.828 -0.645 RESID 141 (L): H 8.303 8.303 7.827 0.476 RESID 142 (L): N 115.040 115.040 114.989 0.051 RESID 142 (L): HA 4.384 4.384 4.233 0.151 RESID 142 (L): C 178.002 178.002 177.477 0.525 RESID 142 (L): CA 55.279 55.279 55.235 0.044 RESID 142 (L): CB 42.646 42.646 42.346 0.300 RESID 142 (L): H 8.230 8.230 7.788 0.442 RESID 143 (G): N 108.977 108.977 106.865 2.112 RESID 143 (G): C 175.216 175.216 174.937 0.279 RESID 143 (G): CA 46.741 46.741 45.605 1.137 RESID 143 (G): H 7.762 7.762 7.431 0.331 RESID 144 (L): N 119.660 119.660 120.220 -0.560 RESID 144 (L): HA 4.488 4.488 4.009 0.479 RESID 144 (L): C 177.375 177.375 176.077 1.298 RESID 144 (L): CA 54.525 54.525 54.235 0.290 RESID 144 (L): CB 42.773 42.773 42.300 0.473 RESID 144 (L): H 8.241 8.241 8.104 0.137 RESID 145 (E): N 119.959 119.959 118.923 1.036 RESID 145 (E): HA 4.241 4.241 4.374 -0.133 RESID 145 (E): C 177.075 177.075 177.573 -0.498 RESID 145 (E): CA 56.799 56.799 56.652 0.147 RESID 145 (E): CB 30.168 30.168 30.974 -0.807 RESID 145 (E): H 8.410 8.410 7.446 0.964 RESID 146 (G): N 109.412 109.412 108.062 1.350 RESID 146 (G): C 174.276 174.276 173.969 0.307 RESID 146 (G): CA 45.445 45.445 45.126 0.319 RESID 146 (G): H 8.422 8.422 8.774 -0.352 RESID 151 (H): HA 4.656 4.656 4.459 0.197 RESID 151 (H): C 173.990 173.990 174.737 -0.747 RESID 151 (H): CA 56.044 56.044 57.149 -1.105 RESID 151 (H): CB 30.076 30.076 30.195 -0.118 N HA C CA CB H RESID 3 (L): ----- 0.157 -0.840 -1.025 1.176 ----- RESID 4 (R): 5.930 0.509 -1.350 -2.000 2.816 -0.368 RESID 5 (S): 0.278 0.190 -0.852 -2.219 0.931 0.108 RESID 6 (G): 3.223 ----- 0.623 1.145 ----- 0.137 RESID 7 (N): 2.444 0.592 0.118 -3.348 2.493 0.529 RESID 8 (P): ----- 0.158 -0.439 -1.868 0.181 ----- RESID 9 (S): 0.358 0.105 -1.473 -0.504 0.933 0.232 RESID 10 (A): 1.421 -0.317 -0.483 -1.339 1.522 -0.899 RESID 11 (A): 0.802 0.029 0.560 -0.941 -0.720 -0.243 RESID 12 (S): 2.737 -0.115 0.758 0.001 1.113 0.386 RESID 13 (F): -3.336 0.054 1.062 0.721 0.986 -0.444 RESID 14 (S): 1.080 -0.017 -0.367 -0.221 -0.361 -0.655 RESID 15 (Y): -0.582 0.199 -0.908 -0.458 0.424 -0.829 RESID 16 (P): ----- 0.218 -0.188 -0.235 0.642 ----- RESID 17 (D): -5.434 0.824 2.504 -2.937 -0.843 -0.326 RESID 18 (I): -4.708 0.584 -0.638 -1.324 0.993 0.058 RESID 19 (N): 2.798 0.418 -0.345 -0.659 0.373 0.416 RESID 20 (G): 0.389 ----- 1.229 1.025 ----- -0.074 RESID 21 (K): 3.236 -0.122 0.593 0.978 -0.703 1.029 RESID 22 (T): -3.830 -0.094 1.119 0.521 0.345 -0.238 RESID 23 (V): 1.529 -0.160 -0.830 1.696 1.397 0.102 RESID 24 (S): -2.347 0.323 0.527 -1.641 0.271 0.005 RESID 25 (L): 2.559 -0.114 1.636 1.130 -0.865 -0.568 RESID 26 (A): 0.531 -0.001 0.727 0.483 0.048 0.337 RESID 27 (D): -2.983 0.037 0.150 -0.112 -0.386 -0.180 RESID 28 (L): 1.668 -0.001 0.273 0.465 -1.658 0.281 RESID 29 (K): -1.702 0.224 0.789 1.024 -0.184 -0.335 RESID 30 (G): -0.080 ----- -0.143 -0.503 ----- 0.565 RESID 31 (K): -1.177 -0.608 -2.764 1.322 0.841 -0.183 RESID 32 (Y): -2.273 -0.399 -0.856 0.256 -0.056 -0.472 RESID 33 (I): -0.189 0.262 -0.014 0.535 -0.287 -0.639 RESID 34 (Y): 2.180 0.200 0.696 0.431 -0.554 -0.332 RESID 35 (I): -1.159 0.403 0.235 -0.245 1.254 1.024 RESID 36 (D): -1.998 -0.621 -0.999 -0.235 -2.551 0.283 RESID 37 (V): 7.553 0.082 -0.287 0.820 -1.201 0.725 RESID 38 (W): -1.628 -0.126 -1.415 1.200 1.295 -0.013 RESID 39 (A): -8.109 0.131 3.342 1.540 1.382 -0.814 RESID 40 (T): 1.233 -0.212 1.720 2.756 1.538 1.783 RESID 41 (W): -4.763 -0.324 1.167 0.965 1.747 -0.590 RESID 42 (C): 3.604 -0.284 0.204 2.274 -0.412 -0.314 RESID 43 (G): 8.681 ----- ----- 2.155 ----- 0.674 RESID 44 (P): ----- 0.193 1.261 0.706 1.149 ----- RESID 45 (C): -1.807 0.093 2.030 1.877 0.827 -0.621 RESID 46 (R): 0.551 -0.182 3.016 2.503 0.003 0.401 RESID 47 (G): -2.662 ----- 0.185 0.270 ----- 0.642 RESID 48 (E): -3.042 -0.062 -1.342 0.634 1.192 -0.758 RESID 49 (L): -3.833 0.008 0.254 -0.890 -0.973 -0.427 RESID 50 (P): ----- 0.103 1.364 0.560 -0.091 ----- RESID 51 (A): 1.539 -0.085 0.397 -0.042 0.228 0.185 RESID 52 (L): 1.670 -0.040 -0.474 0.347 0.224 0.619 RESID 53 (K): 0.310 -0.201 -0.028 1.155 0.666 0.547 RESID 54 (E): -3.011 0.091 0.743 -0.038 0.011 -0.495 RESID 55 (L): 0.454 0.124 0.042 0.209 1.077 0.249 RESID 56 (E): -0.730 -0.016 0.667 -0.409 -1.939 0.401 RESID 57 (E): -0.559 0.079 0.303 0.199 0.313 -0.475 RESID 58 (K): 1.120 0.022 -0.074 0.037 0.270 0.729 RESID 59 (Y): -2.621 -0.180 0.319 2.236 -0.397 0.287 RESID 60 (A): 3.812 0.058 1.185 1.098 -0.403 -0.365 RESID 61 (G): 1.647 ----- -0.067 0.350 ----- 0.408 RESID 62 (K): -1.789 0.423 3.364 -0.732 0.493 0.421 RESID 63 (D): 2.154 -0.290 -0.312 1.633 -1.782 0.130 RESID 64 (I): 4.162 0.023 1.155 0.097 0.549 1.390 RESID 65 (H): 3.103 0.045 0.188 0.421 2.114 0.787 RESID 66 (F): -1.911 0.014 0.144 -0.549 0.406 0.025 RESID 67 (V): 0.281 -0.105 -1.194 -0.054 0.779 -0.360 RESID 68 (S): 1.043 0.111 -0.670 -0.237 1.202 0.412 RESID 69 (L): 2.165 -0.940 -1.294 -1.934 -2.016 0.076 RESID 70 (S): -2.617 -0.171 1.240 -0.423 -0.302 -0.776 RESID 71 (C): -2.831 0.677 -0.476 -3.934 1.353 -0.449 RESID 72 (D): 1.202 -0.460 0.836 1.858 -1.066 1.205 RESID 73 (K): ----- -0.312 -0.020 1.627 -0.979 ----- RESID 74 (N): -3.867 -0.030 -0.011 -0.948 0.220 0.071 RESID 75 (K): 3.842 -0.361 -0.022 -0.496 0.956 1.007 RESID 76 (K): -0.598 -0.084 0.124 -0.536 0.038 -0.290 RESID 77 (A): -0.054 -0.020 1.700 0.075 -0.333 -0.308 RESID 78 (W): -0.679 -0.074 -1.768 2.314 -2.546 -0.917 RESID 79 (E): 0.023 -0.559 0.832 -1.113 1.032 0.374 RESID 80 (N): -1.668 -0.071 -0.784 0.057 0.158 0.813 RESID 81 (M): -1.022 -0.098 -0.075 1.227 -0.459 -0.093 RESID 82 (V): -1.367 -0.231 1.505 1.058 0.676 0.583 RESID 83 (T): -5.880 -0.006 1.005 -1.341 0.404 -0.136 RESID 84 (K): 3.405 -0.156 0.633 1.768 -0.099 0.961 RESID 85 (D): -1.121 0.087 -0.497 0.118 -1.486 -0.035 RESID 86 (Q): 3.546 -0.011 -0.121 -0.398 0.185 -0.119 RESID 87 (L): -3.939 0.001 2.180 0.153 0.571 0.129 RESID 88 (K): 0.233 -0.522 0.808 1.587 -1.853 0.735 RESID 89 (G): 2.101 ----- 0.586 0.843 ----- 0.300 RESID 90 (I): -0.061 0.014 1.328 2.595 0.883 0.731 RESID 91 (Q): 2.957 -0.006 0.499 0.779 -1.467 -0.583 RESID 92 (L): -4.038 0.721 1.109 -1.561 0.299 -0.136 RESID 93 (H): -0.330 -1.090 -0.081 1.319 -1.258 -0.949 RESID 94 (M): -3.712 -0.587 0.826 -2.178 -0.003 -0.568 RESID 95 (G): -2.069 ----- -0.107 1.915 ----- -2.182 RESID 96 (T): 4.612 0.445 0.593 -2.209 0.573 0.670 RESID 97 (D): 0.978 -0.087 1.895 1.432 3.994 -1.055 RESID 98 (R): 9.186 -0.025 -0.213 -0.736 1.343 1.477 RESID 99 (T): -0.596 -0.444 1.592 1.231 0.139 0.505 RESID 100 (F): 1.615 -0.113 0.921 2.493 1.490 0.208 RESID 101 (M): -1.814 -0.190 0.721 0.920 0.394 -0.202 RESID 102 (D): -2.609 -0.139 1.414 -0.211 -0.604 0.972 RESID 103 (A): 0.679 -0.107 0.910 1.107 0.487 0.363 RESID 104 (Y): -4.720 -0.231 -1.573 1.102 0.132 -0.148 RESID 105 (L): 5.960 -0.033 0.840 -0.673 -0.646 0.113 RESID 106 (I): -0.741 -0.192 0.335 3.045 -0.086 1.021 RESID 107 (N): 3.046 0.191 -0.476 0.121 -0.016 -0.046 RESID 108 (G): 1.691 ----- -1.712 1.339 ----- 0.138 RESID 109 (I): -11.255 0.158 -0.894 -0.367 1.959 -0.432 RESID 110 (P): ----- 0.276 0.733 0.562 3.908 ----- RESID 111 (R): 1.378 0.398 -3.170 0.291 1.579 -0.482 RESID 112 (F): 2.425 0.885 -0.250 -0.763 1.076 0.559 RESID 113 (I): 2.405 -0.299 -0.987 0.631 1.933 0.136 RESID 114 (L): 0.710 0.537 0.491 -0.046 0.986 0.154 RESID 115 (L): 3.050 0.215 0.801 -0.501 -1.880 0.553 RESID 116 (D): -2.187 -0.226 -0.771 -0.887 -0.816 0.203 RESID 117 (R): -4.303 -0.303 -0.570 -0.876 0.565 -0.737 RESID 118 (D): 0.103 0.325 0.574 -0.461 1.316 0.063 RESID 119 (G): 1.599 ----- -0.728 0.726 ----- 0.044 RESID 120 (K): 0.430 -0.241 0.644 1.933 -0.751 0.558 RESID 121 (I): -6.284 -0.097 1.011 0.251 2.026 -0.340 RESID 122 (I): -0.957 0.165 0.841 1.190 -0.197 0.202 RESID 123 (S): -3.697 -0.011 0.410 0.088 0.443 -0.400 RESID 124 (A): 2.275 0.327 -1.963 -1.545 -0.522 0.665 RESID 125 (N): 3.028 0.230 -0.520 -0.305 -0.593 0.268 RESID 126 (M): -1.723 -0.336 0.412 0.924 -4.943 -0.627 RESID 127 (T): -1.707 -0.290 0.952 1.729 0.032 -0.721 RESID 128 (R): -3.935 0.357 0.914 -0.744 1.582 0.632 RESID 129 (P): ----- -0.333 -1.628 1.357 -0.013 ----- RESID 130 (S): -4.003 -0.397 0.448 0.558 -0.739 0.423 RESID 131 (D): 3.921 0.010 1.324 -0.309 -0.253 0.008 RESID 132 (P): ----- 0.067 -0.148 0.377 0.144 ----- RESID 133 (K): -2.228 -0.179 0.810 0.139 0.690 0.372 RESID 134 (T): 4.123 -0.460 -2.064 0.055 -1.224 0.795 RESID 135 (A): -1.122 -0.274 -0.397 0.072 -0.290 -0.310 RESID 136 (E): -3.681 0.055 -0.098 0.313 0.435 -0.516 RESID 137 (K): 2.063 0.296 -0.264 -1.984 -1.599 -0.072 RESID 138 (F): 0.079 0.071 0.405 -2.700 -1.810 0.788 RESID 139 (N): 1.234 -0.077 0.562 0.396 -1.602 0.229 RESID 140 (E): -0.936 -0.284 0.906 0.462 0.137 -0.385 RESID 141 (L): 0.853 0.032 0.130 0.397 -0.645 0.476 RESID 142 (L): 0.051 0.151 0.525 0.044 0.300 0.442 RESID 143 (G): 2.112 ----- 0.279 1.137 ----- 0.331 RESID 144 (L): -0.560 0.479 1.298 0.290 0.473 0.137 RESID 145 (E): 1.036 -0.133 -0.498 0.147 -0.807 0.964 RESID 146 (G): 1.350 ----- 0.307 0.319 ----- -0.352 RESID 151 (H): ----- 0.197 -0.747 -1.105 -0.118 ----- DATA CS_STAT_INFO N RMS: 3.077 ppm Count: 135 Average Difference: 0.042 +/- 3.088 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 158 Average Difference: -0.012 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 144 Average Difference: -0.219 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 146 Average Difference: -0.189 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.223 ppm Count: 134 Average Difference: -0.156 +/- 1.217 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 135 Average Difference: -0.084 +/- 0.590 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.528 -0.407 RESID 2 (S): CA 57.293 57.293 58.079 -0.786 RESID 2 (S): CB 63.545 63.545 63.533 0.012 RESID 3 (L): HA 4.432 4.432 4.443 -0.011 RESID 3 (L): C 177.383 177.383 176.487 0.896 RESID 3 (L): CA 55.575 55.575 55.335 0.240 RESID 3 (L): CB 42.584 42.584 40.014 2.570 RESID 4 (R): N 122.080 122.080 121.642 0.438 RESID 4 (R): HA 4.384 4.384 4.477 -0.093 RESID 4 (R): C 176.410 176.410 176.053 0.357 RESID 4 (R): CA 56.269 56.269 56.064 0.205 RESID 4 (R): CB 30.842 30.842 31.367 -0.525 RESID 4 (R): H 8.410 8.410 8.237 0.173 RESID 5 (S): N 117.023 117.023 114.423 2.600 RESID 5 (S): HA 4.423 4.423 4.666 -0.243 RESID 5 (S): C 175.039 175.039 175.278 -0.239 RESID 5 (S): CA 58.605 58.605 57.256 1.349 RESID 5 (S): CB 64.044 64.044 64.896 -0.852 RESID 5 (S): H 8.292 8.292 7.507 0.785 RESID 6 (G): N 110.718 110.718 111.903 -1.185 RESID 6 (G): C 173.654 173.654 174.650 -0.996 RESID 6 (G): CA 45.273 45.273 45.750 -0.477 RESID 6 (G): H 8.446 8.446 8.629 -0.183 RESID 7 (N): N 119.287 119.287 117.867 1.420 RESID 7 (N): HA 5.024 5.024 5.114 -0.090 RESID 7 (N): C 173.672 173.672 173.365 0.307 RESID 7 (N): CA 51.357 51.357 50.877 0.480 RESID 7 (N): CB 38.927 38.927 40.044 -1.117 RESID 7 (N): H 8.273 8.273 8.323 -0.050 RESID 8 (P): HA 4.447 4.447 4.466 -0.019 RESID 8 (P): C 176.899 176.899 176.344 0.555 RESID 8 (P): CA 63.429 63.429 63.371 0.058 RESID 8 (P): CB 32.216 32.216 31.164 1.052 RESID 9 (S): N 115.642 115.642 121.424 -5.782 RESID 9 (S): HA 4.415 4.415 4.545 -0.130 RESID 9 (S): C 174.714 174.714 175.776 -1.062 RESID 9 (S): CA 58.488 58.488 58.880 -0.392 RESID 9 (S): CB 64.048 64.048 63.734 0.314 RESID 9 (S): H 8.336 8.336 8.076 0.260 RESID 10 (A): N 126.808 126.808 128.831 -2.023 RESID 10 (A): HA 4.262 4.262 4.800 -0.538 RESID 10 (A): C 177.233 177.233 177.811 -0.578 RESID 10 (A): CA 53.230 53.230 54.520 -1.290 RESID 10 (A): CB 19.187 19.187 17.615 1.572 RESID 10 (A): H 8.137 8.137 9.196 -1.059 RESID 11 (A): N 120.449 120.449 120.093 0.356 RESID 11 (A): HA 4.261 4.261 4.558 -0.297 RESID 11 (A): C 177.469 177.469 176.587 0.882 RESID 11 (A): CA 52.475 52.475 52.759 -0.284 RESID 11 (A): CB 19.485 19.485 20.038 -0.553 RESID 11 (A): H 7.851 7.851 7.998 -0.147 RESID 12 (S): N 114.186 114.186 112.346 1.840 RESID 12 (S): HA 4.312 4.312 4.469 -0.157 RESID 12 (S): C 173.593 173.593 173.040 0.553 RESID 12 (S): CA 58.099 58.099 57.168 0.931 RESID 12 (S): CB 63.320 63.320 62.894 0.426 RESID 12 (S): H 7.990 7.990 7.609 0.381 RESID 13 (F): N 118.092 118.092 120.784 -2.692 RESID 13 (F): HA 4.780 4.780 4.743 0.037 RESID 13 (F): C 174.220 174.220 173.813 0.407 RESID 13 (F): CA 56.717 56.717 55.592 1.125 RESID 13 (F): CB 41.151 41.151 40.593 0.558 RESID 13 (F): H 7.147 7.147 7.581 -0.434 RESID 14 (S): N 116.456 116.456 115.040 1.416 RESID 14 (S): HA 5.162 5.162 4.939 0.223 RESID 14 (S): C 172.626 172.626 172.738 -0.112 RESID 14 (S): CA 57.390 57.390 56.831 0.559 RESID 14 (S): CB 64.518 64.518 64.214 0.304 RESID 14 (S): H 7.616 7.616 8.079 -0.463 RESID 15 (Y): N 122.384 122.384 122.492 -0.108 RESID 15 (Y): HA 5.206 5.206 4.981 0.225 RESID 15 (Y): C 172.543 172.543 173.333 -0.790 RESID 15 (Y): CA 55.946 55.946 56.181 -0.235 RESID 15 (Y): CB 43.227 43.227 42.334 0.893 RESID 15 (Y): H 8.558 8.558 9.143 -0.585 RESID 16 (P): HA 5.109 5.109 5.072 0.037 RESID 16 (P): C 176.475 176.475 176.244 0.231 RESID 16 (P): CA 61.981 61.981 62.212 -0.231 RESID 16 (P): CB 32.662 32.662 32.572 0.090 RESID 17 (D): N 119.834 119.834 123.761 -3.927 RESID 17 (D): HA 5.739 5.739 5.163 0.576 RESID 17 (D): C 180.740 180.740 178.499 2.241 RESID 17 (D): CA 51.717 51.717 52.478 -0.761 RESID 17 (D): CB 42.561 42.561 44.001 -1.440 RESID 17 (D): H 8.643 8.643 8.827 -0.184 RESID 18 (I): N 118.340 118.340 122.667 -4.327 RESID 18 (I): HA 4.451 4.451 3.807 0.644 RESID 18 (I): C 175.742 175.742 176.236 -0.494 RESID 18 (I): CA 61.894 61.894 64.264 -2.370 RESID 18 (I): CB 39.240 39.240 38.232 1.008 RESID 18 (I): H 8.450 8.450 8.290 0.160 RESID 19 (N): N 119.377 119.377 116.913 2.464 RESID 19 (N): HA 5.015 5.015 4.612 0.403 RESID 19 (N): C 175.892 175.892 176.039 -0.147 RESID 19 (N): CA 53.307 53.307 54.432 -1.125 RESID 19 (N): CB 39.825 39.825 39.477 0.348 RESID 19 (N): H 8.376 8.376 8.668 -0.292 RESID 20 (G): N 109.535 109.535 107.851 1.684 RESID 20 (G): C 174.285 174.285 173.211 1.074 RESID 20 (G): CA 45.793 45.793 44.983 0.811 RESID 20 (G): H 8.539 8.539 8.499 0.040 RESID 21 (K): N 124.675 124.675 120.785 3.890 RESID 21 (K): HA 4.443 4.443 4.628 -0.185 RESID 21 (K): C 176.537 176.537 176.015 0.522 RESID 21 (K): CA 55.444 55.444 53.491 1.953 RESID 21 (K): CB 32.754 32.754 33.915 -1.161 RESID 21 (K): H 8.608 8.608 7.500 1.108 RESID 22 (T): N 120.666 120.666 124.338 -3.672 RESID 22 (T): HA 4.087 4.087 4.490 -0.404 RESID 22 (T): C 174.431 174.431 173.752 0.679 RESID 22 (T): CA 64.292 64.292 63.171 1.121 RESID 22 (T): CB 69.069 69.069 68.044 1.024 RESID 22 (T): H 8.595 8.595 8.720 -0.125 RESID 23 (V): N 131.207 131.207 129.170 2.037 RESID 23 (V): HA 4.192 4.192 4.438 -0.246 RESID 23 (V): C 174.244 174.244 174.881 -0.637 RESID 23 (V): CA 62.456 62.456 60.382 2.074 RESID 23 (V): CB 33.791 33.791 33.320 0.471 RESID 23 (V): H 8.937 8.937 8.888 0.049 RESID 24 (S): N 120.787 120.787 120.552 0.235 RESID 24 (S): HA 5.407 5.407 5.151 0.256 RESID 24 (S): C 176.169 176.169 175.360 0.809 RESID 24 (S): CA 55.135 55.135 56.203 -1.068 RESID 24 (S): CB 65.646 65.646 65.665 -0.019 RESID 24 (S): H 8.554 8.554 8.514 0.040 RESID 25 (L): N 124.332 124.332 124.044 0.288 RESID 25 (L): HA 3.687 3.687 3.844 -0.157 RESID 25 (L): C 179.364 179.364 176.147 3.217 RESID 25 (L): CA 58.217 58.217 56.049 2.168 RESID 25 (L): CB 40.538 40.538 41.862 -1.324 RESID 25 (L): H 7.811 7.811 8.145 -0.334 RESID 26 (A): N 119.799 119.799 116.009 3.790 RESID 26 (A): HA 3.993 3.993 4.113 -0.120 RESID 26 (A): C 179.719 179.719 177.333 2.386 RESID 26 (A): CA 54.663 54.663 52.648 2.015 RESID 26 (A): CB 18.323 18.323 18.711 -0.388 RESID 26 (A): H 8.099 8.099 7.835 0.264 RESID 27 (D): N 116.553 116.553 119.786 -3.233 RESID 27 (D): HA 4.473 4.473 4.543 -0.070 RESID 27 (D): C 176.915 176.915 177.135 -0.220 RESID 27 (D): CA 56.251 56.251 55.355 0.896 RESID 27 (D): CB 40.788 40.788 41.799 -1.011 RESID 27 (D): H 7.572 7.572 7.750 -0.178 RESID 28 (L): N 118.950 118.950 118.525 0.425 RESID 28 (L): HA 4.233 4.233 4.273 -0.040 RESID 28 (L): C 175.542 175.542 175.691 -0.149 RESID 28 (L): CA 53.706 53.706 54.013 -0.307 RESID 28 (L): CB 41.049 41.049 42.193 -1.144 RESID 28 (L): H 7.363 7.363 7.306 0.057 RESID 29 (K): N 118.429 118.429 119.885 -1.456 RESID 29 (K): HA 4.352 4.352 3.992 0.360 RESID 29 (K): C 178.063 178.063 177.704 0.359 RESID 29 (K): CA 57.777 57.777 57.928 -0.151 RESID 29 (K): CB 33.440 33.440 32.687 0.753 RESID 29 (K): H 6.780 6.780 7.470 -0.690 RESID 30 (G): N 112.426 112.426 114.682 -2.256 RESID 30 (G): C 173.801 173.801 173.741 0.060 RESID 30 (G): CA 44.611 44.611 44.756 -0.145 RESID 30 (G): H 9.398 9.398 9.055 0.343 RESID 31 (K): N 119.295 119.295 119.539 -0.244 RESID 31 (K): HA 4.152 4.152 4.534 -0.382 RESID 31 (K): C 173.862 173.862 176.214 -2.352 RESID 31 (K): CA 55.188 55.188 54.441 0.747 RESID 31 (K): CB 36.968 36.968 35.427 1.541 RESID 31 (K): H 7.496 7.496 7.329 0.167 RESID 32 (Y): N 116.984 116.984 120.383 -3.399 RESID 32 (Y): HA 4.157 4.157 4.433 -0.276 RESID 32 (Y): C 175.226 175.226 175.464 -0.238 RESID 32 (Y): CA 60.590 60.590 60.059 0.531 RESID 32 (Y): CB 39.121 39.121 39.185 -0.064 RESID 32 (Y): H 7.521 7.521 8.476 -0.955 RESID 33 (I): N 118.052 118.052 120.695 -2.643 RESID 33 (I): HA 4.907 4.907 4.640 0.267 RESID 33 (I): C 174.308 174.308 174.587 -0.279 RESID 33 (I): CA 60.702 60.702 58.693 2.009 RESID 33 (I): CB 41.616 41.616 39.642 1.974 RESID 33 (I): H 8.467 8.467 8.786 -0.319 RESID 34 (Y): N 130.242 130.242 129.504 0.738 RESID 34 (Y): HA 5.526 5.526 5.145 0.381 RESID 34 (Y): C 174.245 174.245 173.498 0.747 RESID 34 (Y): CA 56.158 56.158 55.944 0.214 RESID 34 (Y): CB 40.133 40.133 40.853 -0.720 RESID 34 (Y): H 8.905 8.905 9.126 -0.221 RESID 35 (I): N 128.697 128.697 129.341 -0.644 RESID 35 (I): HA 5.342 5.342 5.336 0.006 RESID 35 (I): C 174.520 174.520 173.966 0.554 RESID 35 (I): CA 59.749 59.749 59.652 0.097 RESID 35 (I): CB 40.899 40.899 40.347 0.552 RESID 35 (I): H 9.445 9.445 8.593 0.852 RESID 36 (D): N 123.675 123.675 126.520 -2.845 RESID 36 (D): HA 4.848 4.848 5.496 -0.648 RESID 36 (D): C 174.385 174.385 175.279 -0.894 RESID 36 (D): CA 51.294 51.294 51.958 -0.664 RESID 36 (D): CB 41.778 41.778 45.690 -3.912 RESID 36 (D): H 8.875 8.875 8.344 0.531 RESID 37 (V): N 127.159 127.159 124.491 2.668 RESID 37 (V): HA 4.959 4.959 4.959 -0.000 RESID 37 (V): C 175.046 175.046 175.970 -0.924 RESID 37 (V): CA 62.245 62.245 61.343 0.902 RESID 37 (V): CB 31.807 31.807 31.994 -0.187 RESID 37 (V): H 8.603 8.603 8.037 0.566 RESID 38 (W): N 124.161 124.161 127.806 -3.645 RESID 38 (W): HA 5.237 5.237 5.160 0.077 RESID 38 (W): C 171.995 171.995 173.756 -1.761 RESID 38 (W): CA 55.207 55.207 53.090 2.117 RESID 38 (W): CB 33.187 33.187 30.105 3.082 RESID 38 (W): H 8.562 8.562 8.498 0.064 RESID 39 (A): N 116.252 116.252 125.218 -8.966 RESID 39 (A): HA 3.678 3.678 4.003 -0.325 RESID 39 (A): C 178.664 178.664 176.092 2.572 RESID 39 (A): CA 51.466 51.466 50.422 1.044 RESID 39 (A): CB 22.341 22.341 21.200 1.141 RESID 39 (A): H 6.757 6.757 8.126 -1.369 RESID 40 (T): N 114.321 114.321 115.338 -1.017 RESID 40 (T): HA 3.907 3.907 4.526 -0.619 RESID 40 (T): C 175.885 175.885 174.732 1.153 RESID 40 (T): CA 65.447 65.447 62.781 2.666 RESID 40 (T): CB 70.106 70.106 69.679 0.427 RESID 40 (T): H 9.639 9.639 8.864 0.775 RESID 41 (W): N 114.483 114.483 120.899 -6.416 RESID 41 (W): HA 4.563 4.563 4.672 -0.109 RESID 41 (W): C 176.189 176.189 176.380 -0.191 RESID 41 (W): CA 54.698 54.698 56.013 -1.315 RESID 41 (W): CB 29.977 29.977 28.041 1.937 RESID 41 (W): H 6.401 6.401 7.587 -1.186 RESID 42 (C): N 123.536 123.536 115.546 7.990 RESID 42 (C): HA 4.568 4.568 4.085 0.483 RESID 42 (C): C 175.726 175.726 175.900 -0.174 RESID 42 (C): CA 58.700 58.700 58.470 0.230 RESID 42 (C): CB 27.121 27.121 29.185 -2.064 RESID 42 (C): H 6.883 6.883 7.054 -0.171 RESID 43 (G): N 120.977 120.977 109.826 11.151 RESID 43 (G): CA 49.204 49.204 45.188 4.016 RESID 43 (G): H 9.653 9.653 8.055 1.598 RESID 44 (P): HA 4.487 4.487 4.377 0.110 RESID 44 (P): C 179.956 179.956 178.560 1.396 RESID 44 (P): CA 65.642 65.642 65.359 0.283 RESID 44 (P): CB 32.578 32.578 31.418 1.160 RESID 45 (C): N 113.925 113.925 117.128 -3.203 RESID 45 (C): HA 4.313 4.313 4.150 0.163 RESID 45 (C): C 178.325 178.325 176.208 2.117 RESID 45 (C): CA 63.392 63.392 61.502 1.890 RESID 45 (C): CB 28.505 28.505 27.484 1.021 RESID 45 (C): H 7.676 7.676 8.218 -0.542 RESID 46 (R): N 120.336 120.336 118.557 1.779 RESID 46 (R): HA 4.069 4.069 4.172 -0.103 RESID 46 (R): C 180.446 180.446 178.106 2.340 RESID 46 (R): CA 59.785 59.785 58.311 1.474 RESID 46 (R): CB 29.868 29.868 30.018 -0.150 RESID 46 (R): H 8.109 8.109 7.969 0.140 RESID 47 (G): N 105.408 105.408 106.194 -0.786 RESID 47 (G): C 175.258 175.258 174.951 0.307 RESID 47 (G): CA 46.594 46.594 45.730 0.864 RESID 47 (G): H 8.466 8.466 8.073 0.393 RESID 48 (E): N 116.343 116.343 119.864 -3.521 RESID 48 (E): HA 4.525 4.525 4.563 -0.038 RESID 48 (E): C 176.535 176.535 178.204 -1.669 RESID 48 (E): CA 55.792 55.792 55.843 -0.051 RESID 48 (E): CB 30.982 30.982 30.172 0.810 RESID 48 (E): H 7.050 7.050 7.683 -0.633 RESID 49 (L): N 118.652 118.652 122.123 -3.471 RESID 49 (L): HA 4.152 4.152 4.206 -0.054 RESID 49 (L): C 176.832 176.832 176.102 0.730 RESID 49 (L): CA 59.345 59.345 60.911 -1.566 RESID 49 (L): CB 38.496 38.496 39.314 -0.818 RESID 49 (L): H 7.385 7.385 7.974 -0.589 RESID 50 (P): HA 4.253 4.253 4.146 0.107 RESID 50 (P): C 179.744 179.744 178.120 1.624 RESID 50 (P): CA 66.559 66.559 66.076 0.483 RESID 50 (P): CB 30.762 30.762 30.952 -0.190 RESID 51 (A): N 120.418 120.418 119.085 1.333 RESID 51 (A): HA 4.145 4.145 4.197 -0.052 RESID 51 (A): C 180.329 180.329 179.718 0.611 RESID 51 (A): CA 54.434 54.434 54.669 -0.235 RESID 51 (A): CB 18.370 18.370 18.327 0.043 RESID 51 (A): H 7.731 7.731 7.882 -0.151 RESID 52 (L): N 121.506 121.506 120.452 1.054 RESID 52 (L): HA 3.988 3.988 3.985 0.003 RESID 52 (L): C 177.944 177.944 177.980 -0.036 RESID 52 (L): CA 58.327 58.327 58.260 0.067 RESID 52 (L): CB 42.382 42.382 42.105 0.277 RESID 52 (L): H 8.355 8.355 8.322 0.033 RESID 53 (K): N 119.732 119.732 118.365 1.367 RESID 53 (K): HA 3.903 3.903 3.930 -0.027 RESID 53 (K): C 179.030 179.030 178.765 0.265 RESID 53 (K): CA 59.846 59.846 59.166 0.680 RESID 53 (K): CB 32.211 32.211 31.697 0.514 RESID 53 (K): H 8.148 8.148 7.939 0.209 RESID 54 (E): N 117.779 117.779 120.209 -2.430 RESID 54 (E): HA 4.059 4.059 4.059 0.000 RESID 54 (E): C 179.646 179.646 179.095 0.551 RESID 54 (E): CA 59.625 59.625 58.878 0.747 RESID 54 (E): CB 29.567 29.567 29.148 0.419 RESID 54 (E): H 7.585 7.585 7.864 -0.279 RESID 55 (L): N 120.581 120.581 120.562 0.019 RESID 55 (L): HA 4.193 4.193 4.101 0.092 RESID 55 (L): C 178.557 178.557 178.582 -0.025 RESID 55 (L): CA 58.235 58.235 57.931 0.305 RESID 55 (L): CB 43.011 43.011 41.549 1.462 RESID 55 (L): H 8.096 8.096 7.980 0.116 RESID 56 (E): N 118.023 118.023 119.057 -1.034 RESID 56 (E): HA 3.177 3.177 2.420 0.757 RESID 56 (E): C 179.650 179.650 178.976 0.674 RESID 56 (E): CA 58.871 58.871 59.239 -0.368 RESID 56 (E): CB 26.985 26.985 29.177 -2.192 RESID 56 (E): H 8.181 8.181 7.983 0.198 RESID 57 (E): N 117.828 117.828 116.793 1.035 RESID 57 (E): HA 4.104 4.104 4.041 0.063 RESID 57 (E): C 179.700 179.700 177.943 1.757 RESID 57 (E): CA 59.027 59.027 57.816 1.211 RESID 57 (E): CB 29.665 29.665 29.671 -0.006 RESID 57 (E): H 7.762 7.762 8.050 -0.288 RESID 58 (K): N 120.896 120.896 117.888 3.008 RESID 58 (K): HA 3.979 3.979 3.948 0.031 RESID 58 (K): C 178.715 178.715 178.051 0.664 RESID 58 (K): CA 59.078 59.078 58.661 0.417 RESID 58 (K): CB 32.980 32.980 33.109 -0.129 RESID 58 (K): H 8.410 8.410 7.643 0.767 RESID 59 (Y): N 113.713 113.713 115.355 -1.642 RESID 59 (Y): HA 4.312 4.312 4.606 -0.294 RESID 59 (Y): C 175.025 175.025 175.271 -0.246 RESID 59 (Y): CA 58.973 58.973 57.301 1.672 RESID 59 (Y): CB 37.434 37.434 38.102 -0.668 RESID 59 (Y): H 8.102 8.102 8.223 -0.121 RESID 60 (A): N 126.637 126.637 122.172 4.465 RESID 60 (A): HA 4.418 4.418 4.513 -0.095 RESID 60 (A): C 179.208 179.208 177.427 1.781 RESID 60 (A): CA 54.534 54.534 53.014 1.520 RESID 60 (A): CB 18.589 18.589 19.599 -1.010 RESID 60 (A): H 7.201 7.201 7.386 -0.185 RESID 61 (G): N 111.816 111.816 107.237 4.579 RESID 61 (G): C 174.698 174.698 174.861 -0.163 RESID 61 (G): CA 45.904 45.904 45.759 0.145 RESID 61 (G): H 9.184 9.184 8.967 0.217 RESID 62 (K): N 118.497 118.497 120.200 -1.703 RESID 62 (K): HA 4.879 4.879 4.579 0.300 RESID 62 (K): C 179.019 179.019 175.404 3.615 RESID 62 (K): CA 53.988 53.988 54.478 -0.490 RESID 62 (K): CB 33.840 33.840 33.226 0.614 RESID 62 (K): H 8.019 8.019 7.515 0.504 RESID 63 (D): N 122.982 122.982 119.937 3.045 RESID 63 (D): HA 4.527 4.527 4.732 -0.205 RESID 63 (D): C 174.065 174.065 175.170 -1.105 RESID 63 (D): CA 55.055 55.055 55.111 -0.056 RESID 63 (D): CB 38.582 38.582 40.389 -1.807 RESID 63 (D): H 8.709 8.709 8.532 0.177 RESID 64 (I): N 122.219 122.219 113.088 9.131 RESID 64 (I): HA 4.607 4.607 5.164 -0.557 RESID 64 (I): C 174.627 174.627 173.348 1.279 RESID 64 (I): CA 59.712 59.712 58.320 1.392 RESID 64 (I): CB 42.133 42.133 42.594 -0.461 RESID 64 (I): H 8.678 8.678 7.253 1.425 RESID 65 (H): N 125.584 125.584 118.266 7.318 RESID 65 (H): HA 5.043 5.043 4.987 0.056 RESID 65 (H): C 174.153 174.153 173.562 0.591 RESID 65 (H): CA 54.959 54.959 54.639 0.320 RESID 65 (H): CB 34.156 34.156 33.940 0.216 RESID 65 (H): H 9.204 9.204 8.720 0.484 RESID 66 (F): N 123.244 123.244 123.268 -0.024 RESID 66 (F): HA 5.210 5.210 4.967 0.243 RESID 66 (F): C 175.463 175.463 174.885 0.578 RESID 66 (F): CA 58.088 58.088 58.230 -0.142 RESID 66 (F): CB 39.637 39.637 39.238 0.399 RESID 66 (F): H 9.262 9.262 9.148 0.114 RESID 67 (V): N 126.201 126.201 125.895 0.306 RESID 67 (V): HA 4.834 4.834 4.780 0.054 RESID 67 (V): C 174.364 174.364 175.474 -1.110 RESID 67 (V): CA 60.724 60.724 60.969 -0.245 RESID 67 (V): CB 34.893 34.893 33.260 1.633 RESID 67 (V): H 8.843 8.843 9.338 -0.495 RESID 68 (S): N 124.528 124.528 123.893 0.635 RESID 68 (S): HA 5.585 5.585 5.339 0.246 RESID 68 (S): C 172.858 172.858 173.359 -0.501 RESID 68 (S): CA 57.282 57.282 57.968 -0.686 RESID 68 (S): CB 65.032 65.032 63.700 1.332 RESID 68 (S): H 9.243 9.243 8.883 0.360 RESID 69 (L): N 126.695 126.695 125.909 0.786 RESID 69 (L): HA 4.517 4.517 5.399 -0.882 RESID 69 (L): C 174.652 174.652 176.097 -1.445 RESID 69 (L): CA 52.827 52.827 53.681 -0.854 RESID 69 (L): CB 43.895 43.895 45.246 -1.351 RESID 69 (L): H 9.360 9.360 9.133 0.227 RESID 70 (S): N 116.379 116.379 116.636 -0.257 RESID 70 (S): HA 4.905 4.905 5.169 -0.264 RESID 70 (S): C 176.307 176.307 174.899 1.408 RESID 70 (S): CA 55.213 55.213 55.912 -0.699 RESID 70 (S): CB 63.519 63.519 64.277 -0.758 RESID 70 (S): H 7.981 7.981 8.541 -0.560 RESID 71 (C): N 124.670 124.670 125.185 -0.515 RESID 71 (C): HA 4.958 4.958 4.555 0.403 RESID 71 (C): C 173.996 173.996 174.650 -0.654 RESID 71 (C): CA 55.483 55.483 56.699 -1.216 RESID 71 (C): CB 28.112 28.112 27.548 0.564 RESID 71 (C): H 8.609 8.609 8.957 -0.348 RESID 72 (D): N 122.398 122.398 123.747 -1.349 RESID 72 (D): HA 4.292 4.292 4.606 -0.314 RESID 72 (D): C 176.653 176.653 176.687 -0.034 RESID 72 (D): CA 56.782 56.782 55.676 1.106 RESID 72 (D): CB 41.526 41.526 41.193 0.333 RESID 72 (D): H 8.557 8.557 7.479 1.078 RESID 73 (K): HA 4.065 4.065 4.156 -0.091 RESID 73 (K): C 176.545 176.545 175.626 0.919 RESID 73 (K): CA 58.458 58.458 58.367 0.091 RESID 73 (K): CB 32.641 32.641 32.952 -0.311 RESID 74 (N): N 117.616 117.616 116.508 1.108 RESID 74 (N): HA 4.905 4.905 4.699 0.206 RESID 74 (N): C 174.894 174.894 175.677 -0.783 RESID 74 (N): CA 51.521 51.521 52.820 -1.299 RESID 74 (N): CB 38.109 38.109 38.038 0.071 RESID 74 (N): H 8.625 8.625 7.917 0.708 RESID 75 (K): N 126.797 126.797 125.436 1.361 RESID 75 (K): HA 3.423 3.423 3.751 -0.328 RESID 75 (K): C 178.058 178.058 177.595 0.463 RESID 75 (K): CA 60.173 60.173 59.619 0.554 RESID 75 (K): CB 33.291 33.291 32.604 0.687 RESID 75 (K): H 8.588 8.588 8.203 0.385 RESID 76 (K): N 117.875 117.875 119.798 -1.923 RESID 76 (K): HA 4.200 4.200 4.365 -0.165 RESID 76 (K): C 178.791 178.791 178.884 -0.093 RESID 76 (K): CA 58.608 58.608 59.368 -0.760 RESID 76 (K): CB 31.490 31.490 31.474 0.017 RESID 76 (K): H 8.041 8.041 8.404 -0.363 RESID 77 (A): N 121.567 121.567 120.712 0.855 RESID 77 (A): HA 4.123 4.123 4.351 -0.228 RESID 77 (A): C 181.191 181.191 179.806 1.385 RESID 77 (A): CA 54.957 54.957 54.637 0.320 RESID 77 (A): CB 17.759 17.759 18.158 -0.399 RESID 77 (A): H 7.366 7.366 8.416 -1.050 RESID 78 (W): N 119.497 119.497 120.490 -0.993 RESID 78 (W): HA 4.077 4.077 4.212 -0.135 RESID 78 (W): C 175.942 175.942 177.055 -1.113 RESID 78 (W): CA 61.761 61.761 59.176 2.584 RESID 78 (W): CB 27.272 27.272 29.950 -2.678 RESID 78 (W): H 7.187 7.187 7.484 -0.297 RESID 79 (E): N 118.771 118.771 119.163 -0.392 RESID 79 (E): HA 3.014 3.014 3.443 -0.429 RESID 79 (E): C 179.863 179.863 178.279 1.584 RESID 79 (E): CA 59.110 59.110 59.503 -0.393 RESID 79 (E): CB 30.220 30.220 29.013 1.207 RESID 79 (E): H 8.813 8.813 8.833 -0.020 RESID 80 (N): N 115.964 115.964 116.772 -0.808 RESID 80 (N): HA 4.339 4.339 4.511 -0.172 RESID 80 (N): C 176.749 176.749 177.391 -0.642 RESID 80 (N): CA 56.035 56.035 55.129 0.906 RESID 80 (N): CB 38.489 38.489 38.626 -0.137 RESID 80 (N): H 8.491 8.491 8.116 0.375 RESID 81 (M): N 119.670 119.670 122.232 -2.562 RESID 81 (M): HA 4.149 4.149 4.152 -0.003 RESID 81 (M): C 177.933 177.933 177.555 0.378 RESID 81 (M): CA 60.276 60.276 59.160 1.116 RESID 81 (M): CB 32.518 32.518 32.812 -0.294 RESID 81 (M): H 7.667 7.667 7.586 0.081 RESID 82 (V): N 117.634 117.634 118.832 -1.198 RESID 82 (V): HA 3.303 3.303 3.435 -0.132 RESID 82 (V): C 179.005 179.005 177.091 1.914 RESID 82 (V): CA 67.037 67.037 66.506 0.531 RESID 82 (V): CB 31.765 31.765 31.556 0.209 RESID 82 (V): H 8.338 8.338 8.113 0.225 RESID 83 (T): N 110.519 110.519 115.353 -4.834 RESID 83 (T): HA 3.983 3.983 3.962 0.021 RESID 83 (T): C 177.591 177.591 176.431 1.160 RESID 83 (T): CA 65.431 65.431 66.479 -1.048 RESID 83 (T): CB 69.156 69.156 68.299 0.857 RESID 83 (T): H 7.659 7.659 7.647 0.012 RESID 84 (K): N 123.927 123.927 121.285 2.642 RESID 84 (K): HA 4.069 4.069 4.146 -0.077 RESID 84 (K): C 178.582 178.582 177.963 0.619 RESID 84 (K): CA 59.877 59.877 58.369 1.508 RESID 84 (K): CB 32.323 32.323 32.203 0.120 RESID 84 (K): H 8.665 8.665 7.713 0.952 RESID 85 (D): N 116.280 116.280 116.821 -0.541 RESID 85 (D): HA 4.750 4.750 4.628 0.122 RESID 85 (D): C 175.086 175.086 175.307 -0.221 RESID 85 (D): CA 54.693 54.693 55.376 -0.683 RESID 85 (D): CB 39.685 39.685 41.092 -1.407 RESID 85 (D): H 8.179 8.179 8.267 -0.088 RESID 86 (Q): N 116.258 116.258 114.198 2.060 RESID 86 (Q): HA 3.908 3.908 3.856 0.052 RESID 86 (Q): C 175.659 175.659 174.529 1.130 RESID 86 (Q): CA 56.171 56.171 56.450 -0.279 RESID 86 (Q): CB 26.290 26.290 25.766 0.524 RESID 86 (Q): H 7.431 7.431 7.641 -0.210 RESID 87 (L): N 117.031 117.031 120.904 -3.873 RESID 87 (L): HA 4.090 4.090 4.472 -0.382 RESID 87 (L): C 178.225 178.225 175.573 2.652 RESID 87 (L): CA 55.932 55.932 54.347 1.585 RESID 87 (L): CB 41.202 41.202 42.480 -1.278 RESID 87 (L): H 7.736 7.736 7.853 -0.117 RESID 88 (K): N 122.367 122.367 120.708 1.659 RESID 88 (K): HA 4.636 4.636 5.520 -0.884 RESID 88 (K): C 177.538 177.538 175.876 1.662 RESID 88 (K): CA 54.930 54.930 53.899 1.031 RESID 88 (K): CB 33.316 33.316 35.636 -2.320 RESID 88 (K): H 8.496 8.496 8.147 0.349 RESID 89 (G): N 108.452 108.452 106.635 1.817 RESID 89 (G): C 173.781 173.781 173.145 0.636 RESID 89 (G): CA 45.358 45.358 44.780 0.578 RESID 89 (G): H 8.497 8.497 7.766 0.731 RESID 90 (I): N 123.295 123.295 123.681 -0.386 RESID 90 (I): HA 4.371 4.371 4.374 -0.003 RESID 90 (I): C 175.606 175.606 173.959 1.647 RESID 90 (I): CA 62.001 62.001 59.234 2.767 RESID 90 (I): CB 38.036 38.036 37.234 0.802 RESID 90 (I): H 8.728 8.728 7.962 0.766 RESID 91 (Q): N 128.632 128.632 125.717 2.915 RESID 91 (Q): HA 4.766 4.766 4.807 -0.041 RESID 91 (Q): C 174.618 174.618 174.217 0.401 RESID 91 (Q): CA 54.850 54.850 53.909 0.941 RESID 91 (Q): CB 28.341 28.341 30.677 -2.336 RESID 91 (Q): H 8.762 8.762 9.052 -0.290 RESID 92 (L): N 120.830 120.830 124.652 -3.822 RESID 92 (L): HA 5.580 5.580 5.181 0.399 RESID 92 (L): C 176.828 176.828 176.020 0.808 RESID 92 (L): CA 52.801 52.801 53.469 -0.668 RESID 92 (L): CB 44.210 44.210 44.665 -0.455 RESID 92 (L): H 9.011 9.011 9.292 -0.281 RESID 93 (H): N 121.481 121.481 120.613 0.868 RESID 93 (H): HA 3.931 3.931 4.937 -1.006 RESID 93 (H): C 173.590 173.590 173.766 -0.176 RESID 93 (H): CA 56.583 56.583 55.229 1.354 RESID 93 (H): CB 32.250 32.250 33.076 -0.826 RESID 93 (H): H 8.038 8.038 8.372 -0.334 RESID 94 (M): N 121.881 121.881 124.277 -2.396 RESID 94 (M): HA 3.866 3.866 3.102 0.764 RESID 94 (M): C 177.035 177.035 176.044 0.991 RESID 94 (M): CA 55.189 55.189 57.367 -2.178 RESID 94 (M): CB 33.993 33.993 33.382 0.611 RESID 94 (M): H 8.039 8.039 8.638 -0.599 RESID 95 (G): N 104.041 104.041 105.671 -1.630 RESID 95 (G): C 174.251 174.251 174.553 -0.302 RESID 95 (G): CA 46.580 46.580 45.581 0.999 RESID 95 (G): H 5.666 5.666 7.339 -1.673 RESID 96 (T): N 114.114 114.114 114.925 -0.811 RESID 96 (T): HA 4.211 4.211 4.391 -0.180 RESID 96 (T): C 175.122 175.122 174.425 0.697 RESID 96 (T): CA 61.339 61.339 61.697 -0.358 RESID 96 (T): CB 68.615 68.615 69.130 -0.515 RESID 96 (T): H 8.517 8.517 8.058 0.459 RESID 97 (D): N 121.892 121.892 123.153 -1.261 RESID 97 (D): HA 4.585 4.585 4.909 -0.324 RESID 97 (D): C 178.241 178.241 176.221 2.020 RESID 97 (D): CA 55.800 55.800 54.560 1.240 RESID 97 (D): CB 43.129 43.129 39.931 3.198 RESID 97 (D): H 7.563 7.563 8.336 -0.773 RESID 98 (R): N 127.508 127.508 119.332 8.176 RESID 98 (R): HA 4.392 4.392 4.264 0.128 RESID 98 (R): C 176.724 176.724 177.496 -0.772 RESID 98 (R): CA 55.939 55.939 58.111 -2.172 RESID 98 (R): CB 30.291 30.291 29.296 0.995 RESID 98 (R): H 9.225 9.225 7.450 1.775 RESID 99 (T): N 116.384 116.384 117.886 -1.502 RESID 99 (T): HA 3.987 3.987 4.021 -0.034 RESID 99 (T): C 176.969 176.969 176.266 0.703 RESID 99 (T): CA 67.714 67.714 66.581 1.133 RESID 99 (T): CB 68.777 68.777 68.511 0.266 RESID 99 (T): H 8.382 8.382 7.909 0.473 RESID 100 (F): N 123.232 123.232 122.627 0.605 RESID 100 (F): HA 4.173 4.173 4.423 -0.250 RESID 100 (F): C 177.010 177.010 176.677 0.333 RESID 100 (F): CA 61.923 61.923 61.211 0.712 RESID 100 (F): CB 40.762 40.762 39.396 1.366 RESID 100 (F): H 7.998 7.998 8.264 -0.266 RESID 101 (M): N 115.968 115.968 119.851 -3.883 RESID 101 (M): HA 3.975 3.975 3.906 0.069 RESID 101 (M): C 178.763 178.763 177.526 1.237 RESID 101 (M): CA 58.552 58.552 59.304 -0.752 RESID 101 (M): CB 32.593 32.593 32.416 0.177 RESID 101 (M): H 7.828 7.828 7.637 0.191 RESID 102 (D): N 117.553 117.553 119.344 -1.791 RESID 102 (D): HA 4.522 4.522 4.411 0.111 RESID 102 (D): C 179.503 179.503 178.758 0.745 RESID 102 (D): CA 56.890 56.890 57.329 -0.439 RESID 102 (D): CB 39.926 39.926 40.891 -0.965 RESID 102 (D): H 8.828 8.828 8.314 0.514 RESID 103 (A): N 122.984 122.984 122.459 0.525 RESID 103 (A): HA 3.986 3.986 4.065 -0.079 RESID 103 (A): C 178.782 178.782 178.981 -0.199 RESID 103 (A): CA 55.094 55.094 54.590 0.504 RESID 103 (A): CB 18.563 18.563 18.323 0.240 RESID 103 (A): H 7.567 7.567 7.764 -0.197 RESID 104 (Y): N 112.159 112.159 114.093 -1.934 RESID 104 (Y): HA 4.224 4.224 4.514 -0.290 RESID 104 (Y): C 173.821 173.821 174.881 -1.060 RESID 104 (Y): CA 58.498 58.498 58.677 -0.179 RESID 104 (Y): CB 38.393 38.393 38.675 -0.282 RESID 104 (Y): H 7.203 7.203 7.602 -0.399 RESID 105 (L): N 119.433 119.433 116.225 3.208 RESID 105 (L): HA 3.985 3.985 3.992 -0.007 RESID 105 (L): C 176.721 176.721 176.289 0.432 RESID 105 (L): CA 55.785 55.785 55.096 0.689 RESID 105 (L): CB 38.443 38.443 39.544 -1.101 RESID 105 (L): H 7.582 7.582 7.444 0.138 RESID 106 (I): N 119.575 119.575 115.587 3.988 RESID 106 (I): HA 4.002 4.002 4.063 -0.061 RESID 106 (I): C 175.459 175.459 174.863 0.596 RESID 106 (I): CA 62.043 62.043 61.365 0.677 RESID 106 (I): CB 36.335 36.335 35.781 0.554 RESID 106 (I): H 8.774 8.774 7.645 1.129 RESID 107 (N): N 126.514 126.514 123.093 3.421 RESID 107 (N): HA 4.863 4.863 4.691 0.172 RESID 107 (N): C 174.584 174.584 176.695 -2.111 RESID 107 (N): CA 53.112 53.112 54.280 -1.168 RESID 107 (N): CB 38.977 38.977 38.419 0.558 RESID 107 (N): H 8.364 8.364 8.092 0.272 RESID 108 (G): N 108.469 108.469 110.337 -1.868 RESID 108 (G): C 171.245 171.245 173.404 -2.159 RESID 108 (G): CA 45.269 45.269 44.097 1.172 RESID 108 (G): H 7.678 7.678 8.404 -0.726 RESID 109 (I): N 112.817 112.817 119.815 -6.998 RESID 109 (I): HA 4.406 4.406 4.347 0.059 RESID 109 (I): C 173.498 173.498 174.069 -0.571 RESID 109 (I): CA 58.384 58.384 58.336 0.048 RESID 109 (I): CB 40.322 40.322 38.296 2.026 RESID 109 (I): H 7.868 7.868 7.657 0.211 RESID 110 (P): HA 4.742 4.742 4.526 0.216 RESID 110 (P): C 175.715 175.715 175.589 0.126 RESID 110 (P): CA 62.277 62.277 62.620 -0.343 RESID 110 (P): CB 36.368 36.368 32.395 3.973 RESID 111 (R): N 122.358 122.358 122.172 0.186 RESID 111 (R): HA 4.469 4.469 4.102 0.367 RESID 111 (R): C 171.541 171.541 174.723 -3.182 RESID 111 (R): CA 54.356 54.356 53.999 0.357 RESID 111 (R): CB 33.430 33.430 33.538 -0.107 RESID 111 (R): H 7.732 7.732 8.378 -0.646 RESID 112 (F): N 125.103 125.103 120.313 4.790 RESID 112 (F): HA 5.773 5.773 5.112 0.661 RESID 112 (F): C 175.097 175.097 175.194 -0.097 RESID 112 (F): CA 55.791 55.791 55.711 0.080 RESID 112 (F): CB 40.928 40.928 39.359 1.569 RESID 112 (F): H 8.929 8.929 7.335 1.594 RESID 113 (I): N 123.778 123.778 122.756 1.022 RESID 113 (I): HA 4.543 4.543 4.883 -0.340 RESID 113 (I): C 173.197 173.197 174.147 -0.950 RESID 113 (I): CA 60.286 60.286 60.108 0.178 RESID 113 (I): CB 44.246 44.246 42.822 1.424 RESID 113 (I): H 8.873 8.873 8.979 -0.106 RESID 114 (L): N 127.146 127.146 126.294 0.852 RESID 114 (L): HA 6.014 6.014 5.468 0.546 RESID 114 (L): C 175.080 175.080 174.480 0.600 RESID 114 (L): CA 53.401 53.401 53.851 -0.450 RESID 114 (L): CB 47.370 47.370 46.769 0.601 RESID 114 (L): H 8.974 8.974 8.747 0.227 RESID 115 (L): N 128.323 128.323 124.016 4.307 RESID 115 (L): HA 5.432 5.432 5.269 0.163 RESID 115 (L): C 176.660 176.660 175.630 1.030 RESID 115 (L): CA 53.077 53.077 53.614 -0.537 RESID 115 (L): CB 44.584 44.584 46.116 -1.532 RESID 115 (L): H 9.874 9.874 9.426 0.448 RESID 116 (D): N 119.834 119.834 121.704 -1.870 RESID 116 (D): HA 4.935 4.935 5.007 -0.072 RESID 116 (D): C 176.898 176.898 177.382 -0.484 RESID 116 (D): CA 52.305 52.305 53.297 -0.992 RESID 116 (D): CB 41.028 41.028 42.788 -1.760 RESID 116 (D): H 9.357 9.357 8.844 0.513 RESID 117 (R): N 113.356 113.356 121.935 -8.579 RESID 117 (R): HA 3.717 3.717 3.956 -0.239 RESID 117 (R): C 177.105 177.105 178.153 -1.048 RESID 117 (R): CA 58.185 58.185 59.474 -1.290 RESID 117 (R): CB 30.437 30.437 29.885 0.552 RESID 117 (R): H 7.697 7.697 8.301 -0.604 RESID 118 (D): N 117.226 117.226 116.795 0.431 RESID 118 (D): HA 4.895 4.895 4.520 0.375 RESID 118 (D): C 176.657 176.657 176.360 0.297 RESID 118 (D): CA 53.517 53.517 54.711 -1.194 RESID 118 (D): CB 42.556 42.556 41.429 1.127 RESID 118 (D): H 8.456 8.456 8.143 0.313 RESID 119 (G): N 109.074 109.074 106.554 2.520 RESID 119 (G): C 173.355 173.355 174.074 -0.719 RESID 119 (G): CA 46.256 46.256 45.130 1.126 RESID 119 (G): H 8.183 8.183 8.348 -0.165 RESID 120 (K): N 120.744 120.744 121.475 -0.731 RESID 120 (K): HA 4.533 4.533 4.474 0.059 RESID 120 (K): C 177.229 177.229 176.245 0.984 RESID 120 (K): CA 55.287 55.287 55.253 0.034 RESID 120 (K): CB 32.581 32.581 32.538 0.043 RESID 120 (K): H 8.449 8.449 7.529 0.920 RESID 121 (I): N 121.221 121.221 127.740 -6.519 RESID 121 (I): HA 3.886 3.886 3.921 -0.035 RESID 121 (I): C 177.819 177.819 176.544 1.275 RESID 121 (I): CA 63.915 63.915 63.320 0.595 RESID 121 (I): CB 39.390 39.390 36.902 2.488 RESID 121 (I): H 8.715 8.715 8.789 -0.074 RESID 122 (I): N 127.165 127.165 128.260 -1.095 RESID 122 (I): HA 4.341 4.341 4.089 0.252 RESID 122 (I): C 176.978 176.978 176.682 0.296 RESID 122 (I): CA 63.719 63.719 63.387 0.332 RESID 122 (I): CB 38.652 38.652 38.629 0.023 RESID 122 (I): H 8.974 8.974 8.507 0.467 RESID 123 (S): N 111.227 111.227 115.083 -3.856 RESID 123 (S): HA 4.738 4.738 4.747 -0.009 RESID 123 (S): C 174.184 174.184 173.561 0.623 RESID 123 (S): CA 57.383 57.383 56.739 0.644 RESID 123 (S): CB 65.326 65.326 65.629 -0.303 RESID 123 (S): H 7.850 7.850 8.260 -0.410 RESID 124 (A): N 131.373 131.373 126.972 4.401 RESID 124 (A): HA 4.485 4.485 4.327 0.158 RESID 124 (A): C 175.147 175.147 175.628 -0.481 RESID 124 (A): CA 53.035 53.035 53.792 -0.757 RESID 124 (A): CB 18.662 18.662 19.279 -0.616 RESID 124 (A): H 9.384 9.384 8.912 0.472 RESID 125 (N): N 119.476 119.476 111.257 8.219 RESID 125 (N): HA 5.056 5.056 5.750 -0.694 RESID 125 (N): C 173.593 173.593 174.137 -0.544 RESID 125 (N): CA 52.352 52.352 52.128 0.224 RESID 125 (N): CB 38.304 38.304 40.749 -2.445 RESID 125 (N): H 8.191 8.191 7.721 0.470 RESID 126 (M): N 122.705 122.705 121.986 0.719 RESID 126 (M): HA 4.585 4.585 4.727 -0.142 RESID 126 (M): C 175.215 175.215 174.533 0.682 RESID 126 (M): CA 53.849 53.849 54.472 -0.623 RESID 126 (M): CB 31.312 31.312 35.178 -3.866 RESID 126 (M): H 8.376 8.376 9.132 -0.756 RESID 127 (T): N 111.016 111.016 111.808 -0.792 RESID 127 (T): HA 4.291 4.291 3.771 0.520 RESID 127 (T): C 174.574 174.574 173.344 1.230 RESID 127 (T): CA 62.085 62.085 60.025 2.060 RESID 127 (T): CB 69.733 69.733 71.252 -1.519 RESID 127 (T): H 7.714 7.714 7.893 -0.179 RESID 128 (R): N 118.722 118.722 122.963 -4.241 RESID 128 (R): HA 3.308 3.308 4.737 -1.429 RESID 128 (R): C 176.978 176.978 176.880 0.098 RESID 128 (R): CA 54.727 54.727 55.516 -0.789 RESID 128 (R): CB 29.598 29.598 29.936 -0.338 RESID 128 (R): H 8.658 8.658 8.371 0.287 RESID 129 (P): HA 3.933 3.933 4.290 -0.357 RESID 129 (P): C 175.794 175.794 177.395 -1.601 RESID 129 (P): CA 66.549 66.549 65.614 0.935 RESID 129 (P): CB 31.677 31.677 31.722 -0.045 RESID 130 (S): N 108.696 108.696 112.124 -3.428 RESID 130 (S): HA 3.988 3.988 4.362 -0.374 RESID 130 (S): C 174.445 174.445 174.524 -0.079 RESID 130 (S): CA 58.911 58.911 58.759 0.152 RESID 130 (S): CB 62.680 62.680 63.659 -0.979 RESID 130 (S): H 8.375 8.375 7.900 0.475 RESID 131 (D): N 126.377 126.377 122.314 4.063 RESID 131 (D): HA 4.872 4.872 4.832 0.040 RESID 131 (D): C 176.879 176.879 175.284 1.595 RESID 131 (D): CA 51.195 51.195 51.971 -0.776 RESID 131 (D): CB 42.816 42.816 42.436 0.380 RESID 131 (D): H 7.514 7.514 7.651 -0.137 RESID 132 (P): HA 4.392 4.392 4.214 0.178 RESID 132 (P): C 178.097 178.097 177.978 0.119 RESID 132 (P): CA 65.079 65.079 64.505 0.574 RESID 132 (P): CB 32.409 32.409 32.118 0.291 RESID 133 (K): N 116.306 116.306 117.331 -1.025 RESID 133 (K): HA 3.958 3.958 4.101 -0.143 RESID 133 (K): C 179.532 179.532 178.925 0.607 RESID 133 (K): CA 58.521 58.521 58.763 -0.242 RESID 133 (K): CB 32.191 32.191 31.596 0.595 RESID 133 (K): H 8.842 8.842 8.840 0.002 RESID 134 (T): N 120.833 120.833 116.058 4.775 RESID 134 (T): HA 3.147 3.147 3.576 -0.429 RESID 134 (T): C 173.356 173.356 175.254 -1.898 RESID 134 (T): CA 66.383 66.383 66.250 0.133 RESID 134 (T): CB 66.847 66.847 68.145 -1.298 RESID 134 (T): H 8.292 8.292 7.394 0.898 RESID 135 (A): N 121.720 121.720 122.759 -1.039 RESID 135 (A): HA 3.583 3.583 3.693 -0.110 RESID 135 (A): C 178.902 178.902 179.142 -0.240 RESID 135 (A): CA 54.999 54.999 54.699 0.300 RESID 135 (A): CB 17.775 17.775 18.320 -0.545 RESID 135 (A): H 7.030 7.030 7.511 -0.480 RESID 136 (E): N 114.623 114.623 116.404 -1.781 RESID 136 (E): HA 3.922 3.922 3.980 -0.058 RESID 136 (E): C 179.199 179.199 178.621 0.578 RESID 136 (E): CA 59.837 59.837 58.470 1.367 RESID 136 (E): CB 29.786 29.786 29.083 0.703 RESID 136 (E): H 7.216 7.216 8.298 -1.082 RESID 137 (K): N 120.789 120.789 121.006 -0.217 RESID 137 (K): HA 4.204 4.204 3.975 0.229 RESID 137 (K): C 178.834 178.834 178.753 0.081 RESID 137 (K): CA 57.343 57.343 58.419 -1.076 RESID 137 (K): CB 30.463 30.463 31.745 -1.282 RESID 137 (K): H 7.681 7.681 7.549 0.132 RESID 138 (F): N 118.373 118.373 118.251 0.122 RESID 138 (F): HA 4.033 4.033 3.965 0.068 RESID 138 (F): C 178.027 178.027 178.028 -0.001 RESID 138 (F): CA 57.507 57.507 60.486 -2.979 RESID 138 (F): CB 35.889 35.889 37.171 -1.282 RESID 138 (F): H 8.059 8.059 7.289 0.770 RESID 139 (N): N 117.611 117.611 117.077 0.534 RESID 139 (N): HA 4.404 4.404 4.468 -0.064 RESID 139 (N): C 178.190 178.190 177.964 0.226 RESID 139 (N): CA 56.224 56.224 56.188 0.036 RESID 139 (N): CB 36.734 36.734 37.887 -1.153 RESID 139 (N): H 8.683 8.683 7.986 0.697 RESID 140 (E): N 121.432 121.432 121.826 -0.394 RESID 140 (E): HA 4.005 4.005 4.195 -0.190 RESID 140 (E): C 179.751 179.751 179.298 0.453 RESID 140 (E): CA 59.310 59.310 59.181 0.129 RESID 140 (E): CB 30.055 30.055 29.616 0.439 RESID 140 (E): H 7.868 7.868 8.154 -0.286 RESID 141 (L): N 119.968 119.968 118.935 1.033 RESID 141 (L): HA 4.016 4.016 4.013 0.003 RESID 141 (L): C 179.293 179.293 178.567 0.726 RESID 141 (L): CA 57.436 57.436 57.271 0.165 RESID 141 (L): CB 41.183 41.183 41.982 -0.799 RESID 141 (L): H 8.303 8.303 8.038 0.265 RESID 142 (L): N 115.040 115.040 115.012 0.028 RESID 142 (L): HA 4.384 4.384 4.418 -0.034 RESID 142 (L): C 178.002 178.002 177.689 0.313 RESID 142 (L): CA 55.279 55.279 54.421 0.858 RESID 142 (L): CB 42.646 42.646 41.692 0.954 RESID 142 (L): H 8.230 8.230 7.759 0.471 RESID 143 (G): N 108.977 108.977 107.608 1.369 RESID 143 (G): C 175.216 175.216 174.993 0.223 RESID 143 (G): CA 46.741 46.741 45.960 0.781 RESID 143 (G): H 7.762 7.762 7.705 0.057 RESID 144 (L): N 119.660 119.660 120.222 -0.562 RESID 144 (L): HA 4.488 4.488 4.468 0.019 RESID 144 (L): C 177.375 177.375 176.760 0.615 RESID 144 (L): CA 54.525 54.525 54.912 -0.387 RESID 144 (L): CB 42.773 42.773 41.943 0.830 RESID 144 (L): H 8.241 8.241 8.164 0.077 RESID 145 (E): N 119.959 119.959 118.851 1.108 RESID 145 (E): HA 4.241 4.241 4.245 -0.004 RESID 145 (E): C 177.075 177.075 176.592 0.483 RESID 145 (E): CA 56.799 56.799 56.555 0.244 RESID 145 (E): CB 30.168 30.168 30.358 -0.191 RESID 145 (E): H 8.410 8.410 7.724 0.686 RESID 146 (G): N 109.412 109.412 109.853 -0.441 RESID 146 (G): C 174.276 174.276 173.291 0.985 RESID 146 (G): CA 45.445 45.445 44.743 0.702 RESID 146 (G): H 8.422 8.422 8.078 0.344 RESID 151 (H): HA 4.656 4.656 4.455 0.201 RESID 151 (H): C 173.990 173.990 174.010 -0.020 RESID 151 (H): CA 56.044 56.044 56.702 -0.658 RESID 151 (H): CB 30.076 30.076 29.890 0.186 N HA C CA CB H RESID 3 (L): ----- -0.011 0.896 0.240 2.570 ----- RESID 4 (R): 0.438 -0.093 0.357 0.205 -0.525 0.173 RESID 5 (S): 2.600 -0.243 -0.239 1.349 -0.852 0.785 RESID 6 (G): -1.185 ----- -0.996 -0.477 ----- -0.183 RESID 7 (N): 1.420 -0.090 0.307 0.480 -1.117 -0.050 RESID 8 (P): ----- -0.019 0.555 0.058 1.052 ----- RESID 9 (S): -5.782 -0.130 -1.062 -0.392 0.314 0.260 RESID 10 (A): -2.023 -0.538 -0.578 -1.290 1.572 -1.059 RESID 11 (A): 0.356 -0.297 0.882 -0.284 -0.553 -0.147 RESID 12 (S): 1.840 -0.157 0.553 0.931 0.426 0.381 RESID 13 (F): -2.692 0.037 0.407 1.125 0.558 -0.434 RESID 14 (S): 1.416 0.223 -0.112 0.559 0.304 -0.463 RESID 15 (Y): -0.108 0.225 -0.790 -0.235 0.893 -0.585 RESID 16 (P): ----- 0.037 0.231 -0.231 0.090 ----- RESID 17 (D): -3.927 0.576 2.241 -0.761 -1.440 -0.184 RESID 18 (I): -4.327 0.644 -0.494 -2.370 1.008 0.160 RESID 19 (N): 2.464 0.403 -0.147 -1.125 0.348 -0.292 RESID 20 (G): 1.684 ----- 1.074 0.811 ----- 0.040 RESID 21 (K): 3.890 -0.185 0.522 1.953 -1.161 1.108 RESID 22 (T): -3.672 -0.404 0.679 1.121 1.024 -0.125 RESID 23 (V): 2.037 -0.246 -0.637 2.074 0.471 0.049 RESID 24 (S): 0.235 0.256 0.809 -1.068 -0.019 0.040 RESID 25 (L): 0.288 -0.157 3.217 2.168 -1.324 -0.334 RESID 26 (A): 3.790 -0.120 2.386 2.015 -0.388 0.264 RESID 27 (D): -3.233 -0.070 -0.220 0.896 -1.011 -0.178 RESID 28 (L): 0.425 -0.040 -0.149 -0.307 -1.144 0.057 RESID 29 (K): -1.456 0.360 0.359 -0.151 0.753 -0.690 RESID 30 (G): -2.256 ----- 0.060 -0.145 ----- 0.343 RESID 31 (K): -0.244 -0.382 -2.352 0.747 1.541 0.167 RESID 32 (Y): -3.399 -0.276 -0.238 0.531 -0.064 -0.955 RESID 33 (I): -2.643 0.267 -0.279 2.009 1.974 -0.319 RESID 34 (Y): 0.738 0.381 0.747 0.214 -0.720 -0.221 RESID 35 (I): -0.644 0.006 0.554 0.097 0.552 0.852 RESID 36 (D): -2.845 -0.648 -0.894 -0.664 -3.912 0.531 RESID 37 (V): 2.668 -0.000 -0.924 0.902 -0.187 0.566 RESID 38 (W): -3.645 0.077 -1.761 2.117 3.082 0.064 RESID 39 (A): -8.966 -0.325 2.572 1.044 1.141 -1.369 RESID 40 (T): -1.017 -0.619 1.153 2.666 0.427 0.775 RESID 41 (W): -6.416 -0.109 -0.191 -1.315 1.937 -1.186 RESID 42 (C): 7.990 0.483 -0.174 0.230 -2.064 -0.171 RESID 43 (G): 11.151 ----- ----- 4.016 ----- 1.598 RESID 44 (P): ----- 0.110 1.396 0.283 1.160 ----- RESID 45 (C): -3.203 0.163 2.117 1.890 1.021 -0.542 RESID 46 (R): 1.779 -0.103 2.340 1.474 -0.150 0.140 RESID 47 (G): -0.786 ----- 0.307 0.864 ----- 0.393 RESID 48 (E): -3.521 -0.038 -1.669 -0.051 0.810 -0.633 RESID 49 (L): -3.471 -0.054 0.730 -1.566 -0.818 -0.589 RESID 50 (P): ----- 0.107 1.624 0.483 -0.190 ----- RESID 51 (A): 1.333 -0.052 0.611 -0.235 0.043 -0.151 RESID 52 (L): 1.054 0.003 -0.036 0.067 0.277 0.033 RESID 53 (K): 1.367 -0.027 0.265 0.680 0.514 0.209 RESID 54 (E): -2.430 0.000 0.551 0.747 0.419 -0.279 RESID 55 (L): 0.019 0.092 -0.025 0.305 1.462 0.116 RESID 56 (E): -1.034 0.757 0.674 -0.368 -2.192 0.198 RESID 57 (E): 1.035 0.063 1.757 1.211 -0.006 -0.288 RESID 58 (K): 3.008 0.031 0.664 0.417 -0.129 0.767 RESID 59 (Y): -1.642 -0.294 -0.246 1.672 -0.668 -0.121 RESID 60 (A): 4.465 -0.095 1.781 1.520 -1.010 -0.185 RESID 61 (G): 4.579 ----- -0.163 0.145 ----- 0.217 RESID 62 (K): -1.703 0.300 3.615 -0.490 0.614 0.504 RESID 63 (D): 3.045 -0.205 -1.105 -0.056 -1.807 0.177 RESID 64 (I): 9.131 -0.557 1.279 1.392 -0.461 1.425 RESID 65 (H): 7.318 0.056 0.591 0.320 0.216 0.484 RESID 66 (F): -0.024 0.243 0.578 -0.142 0.399 0.114 RESID 67 (V): 0.306 0.054 -1.110 -0.245 1.633 -0.495 RESID 68 (S): 0.635 0.246 -0.501 -0.686 1.332 0.360 RESID 69 (L): 0.786 -0.882 -1.445 -0.854 -1.351 0.227 RESID 70 (S): -0.257 -0.264 1.408 -0.699 -0.758 -0.560 RESID 71 (C): -0.515 0.403 -0.654 -1.216 0.564 -0.348 RESID 72 (D): -1.349 -0.314 -0.034 1.106 0.333 1.078 RESID 73 (K): ----- -0.091 0.919 0.091 -0.311 ----- RESID 74 (N): 1.108 0.206 -0.783 -1.299 0.071 0.708 RESID 75 (K): 1.361 -0.328 0.463 0.554 0.687 0.385 RESID 76 (K): -1.923 -0.165 -0.093 -0.760 0.017 -0.363 RESID 77 (A): 0.855 -0.228 1.385 0.320 -0.399 -1.050 RESID 78 (W): -0.993 -0.135 -1.113 2.584 -2.678 -0.297 RESID 79 (E): -0.392 -0.429 1.584 -0.393 1.207 -0.020 RESID 80 (N): -0.808 -0.172 -0.642 0.906 -0.137 0.375 RESID 81 (M): -2.562 -0.003 0.378 1.116 -0.294 0.081 RESID 82 (V): -1.198 -0.132 1.914 0.531 0.209 0.225 RESID 83 (T): -4.834 0.021 1.160 -1.048 0.857 0.012 RESID 84 (K): 2.642 -0.077 0.619 1.508 0.120 0.952 RESID 85 (D): -0.541 0.122 -0.221 -0.683 -1.407 -0.088 RESID 86 (Q): 2.060 0.052 1.130 -0.279 0.524 -0.210 RESID 87 (L): -3.873 -0.382 2.652 1.585 -1.278 -0.117 RESID 88 (K): 1.659 -0.884 1.662 1.031 -2.320 0.349 RESID 89 (G): 1.817 ----- 0.636 0.578 ----- 0.731 RESID 90 (I): -0.386 -0.003 1.647 2.767 0.802 0.766 RESID 91 (Q): 2.915 -0.041 0.401 0.941 -2.336 -0.290 RESID 92 (L): -3.822 0.399 0.808 -0.668 -0.455 -0.281 RESID 93 (H): 0.868 -1.006 -0.176 1.354 -0.826 -0.334 RESID 94 (M): -2.396 0.764 0.991 -2.178 0.611 -0.599 RESID 95 (G): -1.630 ----- -0.302 0.999 ----- -1.673 RESID 96 (T): -0.811 -0.180 0.697 -0.358 -0.515 0.459 RESID 97 (D): -1.261 -0.324 2.020 1.240 3.198 -0.773 RESID 98 (R): 8.176 0.128 -0.772 -2.172 0.995 1.775 RESID 99 (T): -1.502 -0.034 0.703 1.133 0.266 0.473 RESID 100 (F): 0.605 -0.250 0.333 0.712 1.366 -0.266 RESID 101 (M): -3.883 0.069 1.237 -0.752 0.177 0.191 RESID 102 (D): -1.791 0.111 0.745 -0.439 -0.965 0.514 RESID 103 (A): 0.525 -0.079 -0.199 0.504 0.240 -0.197 RESID 104 (Y): -1.934 -0.290 -1.060 -0.179 -0.282 -0.399 RESID 105 (L): 3.208 -0.007 0.432 0.689 -1.101 0.138 RESID 106 (I): 3.988 -0.061 0.596 0.677 0.554 1.129 RESID 107 (N): 3.421 0.172 -2.111 -1.168 0.558 0.272 RESID 108 (G): -1.868 ----- -2.159 1.172 ----- -0.726 RESID 109 (I): -6.998 0.059 -0.571 0.048 2.026 0.211 RESID 110 (P): ----- 0.216 0.126 -0.343 3.973 ----- RESID 111 (R): 0.186 0.367 -3.182 0.357 -0.107 -0.646 RESID 112 (F): 4.790 0.661 -0.097 0.080 1.569 1.594 RESID 113 (I): 1.022 -0.340 -0.950 0.178 1.424 -0.106 RESID 114 (L): 0.852 0.546 0.600 -0.450 0.601 0.227 RESID 115 (L): 4.307 0.163 1.030 -0.537 -1.532 0.448 RESID 116 (D): -1.870 -0.072 -0.484 -0.992 -1.760 0.513 RESID 117 (R): -8.579 -0.239 -1.048 -1.290 0.552 -0.604 RESID 118 (D): 0.431 0.375 0.297 -1.194 1.127 0.313 RESID 119 (G): 2.520 ----- -0.719 1.126 ----- -0.165 RESID 120 (K): -0.731 0.059 0.984 0.034 0.043 0.920 RESID 121 (I): -6.519 -0.035 1.275 0.595 2.488 -0.074 RESID 122 (I): -1.095 0.252 0.296 0.332 0.023 0.467 RESID 123 (S): -3.856 -0.009 0.623 0.644 -0.303 -0.410 RESID 124 (A): 4.401 0.158 -0.481 -0.757 -0.616 0.472 RESID 125 (N): 8.219 -0.694 -0.544 0.224 -2.445 0.470 RESID 126 (M): 0.719 -0.142 0.682 -0.623 -3.866 -0.756 RESID 127 (T): -0.792 0.520 1.230 2.060 -1.519 -0.179 RESID 128 (R): -4.241 -1.429 0.098 -0.789 -0.338 0.287 RESID 129 (P): ----- -0.357 -1.601 0.935 -0.045 ----- RESID 130 (S): -3.428 -0.374 -0.079 0.152 -0.979 0.475 RESID 131 (D): 4.063 0.040 1.595 -0.776 0.380 -0.137 RESID 132 (P): ----- 0.178 0.119 0.574 0.291 ----- RESID 133 (K): -1.025 -0.143 0.607 -0.242 0.595 0.002 RESID 134 (T): 4.775 -0.429 -1.898 0.133 -1.298 0.898 RESID 135 (A): -1.039 -0.110 -0.240 0.300 -0.545 -0.480 RESID 136 (E): -1.781 -0.058 0.578 1.367 0.703 -1.082 RESID 137 (K): -0.217 0.229 0.081 -1.076 -1.282 0.132 RESID 138 (F): 0.122 0.068 -0.001 -2.979 -1.282 0.770 RESID 139 (N): 0.534 -0.064 0.226 0.036 -1.153 0.697 RESID 140 (E): -0.394 -0.190 0.453 0.129 0.439 -0.286 RESID 141 (L): 1.033 0.003 0.726 0.165 -0.799 0.265 RESID 142 (L): 0.028 -0.034 0.313 0.858 0.954 0.471 RESID 143 (G): 1.369 ----- 0.223 0.781 ----- 0.057 RESID 144 (L): -0.562 0.019 0.615 -0.387 0.830 0.077 RESID 145 (E): 1.108 -0.004 0.483 0.244 -0.191 0.686 RESID 146 (G): -0.441 ----- 0.985 0.702 ----- 0.344 RESID 151 (H): ----- 0.201 -0.020 -0.658 0.186 ----- DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 135 Average Difference: 0.010 +/- 3.264 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 158 Average Difference: 0.002 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 1.114 ppm Count: 144 Average Difference: -0.288 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 146 Average Difference: -0.250 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 134 Average Difference: -0.016 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 135 Average Difference: -0.068 +/- 0.582 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.121 4.121 4.769 -0.648 RESID 2 (S): CA 57.293 57.293 57.986 -0.693 RESID 2 (S): CB 63.545 63.545 63.564 -0.019 RESID 3 (L): HA 4.432 4.432 4.628 -0.196 RESID 3 (L): C 177.383 177.383 176.070 1.313 RESID 3 (L): CA 55.575 55.575 55.522 0.053 RESID 3 (L): CB 42.584 42.584 45.228 -2.644 RESID 4 (R): N 122.080 122.080 123.966 -1.886 RESID 4 (R): HA 4.384 4.384 4.306 0.078 RESID 4 (R): C 176.410 176.410 175.681 0.729 RESID 4 (R): CA 56.269 56.269 57.464 -1.195 RESID 4 (R): CB 30.842 30.842 30.256 0.586 RESID 4 (R): H 8.410 8.410 8.731 -0.321 RESID 5 (S): N 117.023 117.023 113.611 3.412 RESID 5 (S): HA 4.423 4.423 4.606 -0.183 RESID 5 (S): C 175.039 175.039 175.124 -0.085 RESID 5 (S): CA 58.605 58.605 58.078 0.527 RESID 5 (S): CB 64.044 64.044 63.848 0.196 RESID 5 (S): H 8.292 8.292 7.726 0.566 RESID 6 (G): N 110.718 110.718 111.414 -0.696 RESID 6 (G): C 173.654 173.654 173.693 -0.039 RESID 6 (G): CA 45.273 45.273 46.007 -0.734 RESID 6 (G): H 8.446 8.446 8.293 0.153 RESID 7 (N): N 119.287 119.287 122.620 -3.333 RESID 7 (N): HA 5.024 5.024 5.015 0.009 RESID 7 (N): C 173.672 173.672 173.074 0.598 RESID 7 (N): CA 51.357 51.357 50.623 0.734 RESID 7 (N): CB 38.927 38.927 38.809 0.118 RESID 7 (N): H 8.273 8.273 8.073 0.200 RESID 8 (P): HA 4.447 4.447 4.628 -0.181 RESID 8 (P): C 176.899 176.899 176.212 0.687 RESID 8 (P): CA 63.429 63.429 62.831 0.598 RESID 8 (P): CB 32.216 32.216 31.212 1.004 RESID 9 (S): N 115.642 115.642 122.357 -6.715 RESID 9 (S): HA 4.415 4.415 4.615 -0.200 RESID 9 (S): C 174.714 174.714 175.204 -0.490 RESID 9 (S): CA 58.488 58.488 58.603 -0.115 RESID 9 (S): CB 64.048 64.048 62.041 2.007 RESID 9 (S): H 8.336 8.336 8.012 0.324 RESID 10 (A): N 126.808 126.808 131.567 -4.759 RESID 10 (A): HA 4.262 4.262 4.176 0.086 RESID 10 (A): C 177.233 177.233 178.134 -0.901 RESID 10 (A): CA 53.230 53.230 54.944 -1.714 RESID 10 (A): CB 19.187 19.187 17.975 1.212 RESID 10 (A): H 8.137 8.137 8.846 -0.709 RESID 11 (A): N 120.449 120.449 119.858 0.591 RESID 11 (A): HA 4.261 4.261 3.900 0.361 RESID 11 (A): C 177.469 177.469 176.069 1.400 RESID 11 (A): CA 52.475 52.475 54.375 -1.900 RESID 11 (A): CB 19.485 19.485 18.075 1.410 RESID 11 (A): H 7.851 7.851 8.699 -0.848 RESID 12 (S): N 114.186 114.186 114.654 -0.468 RESID 12 (S): HA 4.312 4.312 4.557 -0.245 RESID 12 (S): C 173.593 173.593 173.127 0.466 RESID 12 (S): CA 58.099 58.099 57.741 0.358 RESID 12 (S): CB 63.320 63.320 64.438 -1.118 RESID 12 (S): H 7.990 7.990 8.041 -0.051 RESID 13 (F): N 118.092 118.092 122.299 -4.207 RESID 13 (F): HA 4.780 4.780 4.855 -0.075 RESID 13 (F): C 174.220 174.220 173.318 0.902 RESID 13 (F): CA 56.717 56.717 56.201 0.516 RESID 13 (F): CB 41.151 41.151 41.630 -0.479 RESID 13 (F): H 7.147 7.147 7.308 -0.161 RESID 14 (S): N 116.456 116.456 113.603 2.853 RESID 14 (S): HA 5.162 5.162 4.933 0.229 RESID 14 (S): C 172.626 172.626 172.644 -0.018 RESID 14 (S): CA 57.390 57.390 57.729 -0.339 RESID 14 (S): CB 64.518 64.518 65.460 -0.942 RESID 14 (S): H 7.616 7.616 8.023 -0.407 RESID 15 (Y): N 122.384 122.384 122.483 -0.099 RESID 15 (Y): HA 5.206 5.206 4.833 0.373 RESID 15 (Y): C 172.543 172.543 173.325 -0.782 RESID 15 (Y): CA 55.946 55.946 56.303 -0.357 RESID 15 (Y): CB 43.227 43.227 42.180 1.047 RESID 15 (Y): H 8.558 8.558 9.153 -0.595 RESID 16 (P): HA 5.109 5.109 5.339 -0.230 RESID 16 (P): C 176.475 176.475 176.844 -0.369 RESID 16 (P): CA 61.981 61.981 62.085 -0.104 RESID 16 (P): CB 32.662 32.662 32.220 0.442 RESID 17 (D): N 119.834 119.834 124.614 -4.780 RESID 17 (D): HA 5.739 5.739 5.072 0.667 RESID 17 (D): C 180.740 180.740 178.918 1.822 RESID 17 (D): CA 51.717 51.717 52.952 -1.235 RESID 17 (D): CB 42.561 42.561 43.389 -0.828 RESID 17 (D): H 8.643 8.643 8.908 -0.265 RESID 18 (I): N 118.340 118.340 119.002 -0.662 RESID 18 (I): HA 4.451 4.451 3.685 0.766 RESID 18 (I): C 175.742 175.742 177.072 -1.330 RESID 18 (I): CA 61.894 61.894 64.672 -2.778 RESID 18 (I): CB 39.240 39.240 37.489 1.751 RESID 18 (I): H 8.450 8.450 8.409 0.041 RESID 19 (N): N 119.377 119.377 118.153 1.224 RESID 19 (N): HA 5.015 5.015 4.551 0.464 RESID 19 (N): C 175.892 175.892 176.224 -0.332 RESID 19 (N): CA 53.307 53.307 54.599 -1.292 RESID 19 (N): CB 39.825 39.825 39.453 0.372 RESID 19 (N): H 8.376 8.376 8.620 -0.244 RESID 20 (G): N 109.535 109.535 108.206 1.329 RESID 20 (G): C 174.285 174.285 173.245 1.040 RESID 20 (G): CA 45.793 45.793 44.840 0.952 RESID 20 (G): H 8.539 8.539 8.618 -0.079 RESID 21 (K): N 124.675 124.675 120.812 3.863 RESID 21 (K): HA 4.443 4.443 4.529 -0.086 RESID 21 (K): C 176.537 176.537 175.705 0.832 RESID 21 (K): CA 55.444 55.444 54.406 1.038 RESID 21 (K): CB 32.754 32.754 33.681 -0.927 RESID 21 (K): H 8.608 8.608 7.487 1.121 RESID 22 (T): N 120.666 120.666 123.004 -2.338 RESID 22 (T): HA 4.087 4.087 4.356 -0.269 RESID 22 (T): C 174.431 174.431 173.545 0.886 RESID 22 (T): CA 64.292 64.292 62.466 1.826 RESID 22 (T): CB 69.069 69.069 69.009 0.060 RESID 22 (T): H 8.595 8.595 8.537 0.058 RESID 23 (V): N 131.207 131.207 129.913 1.294 RESID 23 (V): HA 4.192 4.192 4.503 -0.311 RESID 23 (V): C 174.244 174.244 175.242 -0.998 RESID 23 (V): CA 62.456 62.456 60.713 1.743 RESID 23 (V): CB 33.791 33.791 31.890 1.901 RESID 23 (V): H 8.937 8.937 8.932 0.005 RESID 24 (S): N 120.787 120.787 122.879 -2.092 RESID 24 (S): HA 5.407 5.407 5.093 0.314 RESID 24 (S): C 176.169 176.169 174.912 1.257 RESID 24 (S): CA 55.135 55.135 57.056 -1.921 RESID 24 (S): CB 65.646 65.646 65.332 0.314 RESID 24 (S): H 8.554 8.554 8.672 -0.118 RESID 25 (L): N 124.332 124.332 122.999 1.333 RESID 25 (L): HA 3.687 3.687 3.766 -0.079 RESID 25 (L): C 179.364 179.364 178.373 0.991 RESID 25 (L): CA 58.217 58.217 57.747 0.470 RESID 25 (L): CB 40.538 40.538 41.122 -0.584 RESID 25 (L): H 7.811 7.811 8.727 -0.916 RESID 26 (A): N 119.799 119.799 118.320 1.479 RESID 26 (A): HA 3.993 3.993 4.033 -0.040 RESID 26 (A): C 179.719 179.719 177.604 2.115 RESID 26 (A): CA 54.663 54.663 53.672 0.991 RESID 26 (A): CB 18.323 18.323 18.424 -0.101 RESID 26 (A): H 8.099 8.099 8.237 -0.138 RESID 27 (D): N 116.553 116.553 117.422 -0.869 RESID 27 (D): HA 4.473 4.473 4.494 -0.021 RESID 27 (D): C 176.915 176.915 177.315 -0.400 RESID 27 (D): CA 56.251 56.251 55.748 0.503 RESID 27 (D): CB 40.788 40.788 40.927 -0.139 RESID 27 (D): H 7.572 7.572 7.486 0.086 RESID 28 (L): N 118.950 118.950 117.026 1.924 RESID 28 (L): HA 4.233 4.233 4.457 -0.224 RESID 28 (L): C 175.542 175.542 176.314 -0.772 RESID 28 (L): CA 53.706 53.706 53.796 -0.090 RESID 28 (L): CB 41.049 41.049 42.809 -1.760 RESID 28 (L): H 7.363 7.363 7.193 0.170 RESID 29 (K): N 118.429 118.429 120.539 -2.110 RESID 29 (K): HA 4.352 4.352 4.013 0.339 RESID 29 (K): C 178.063 178.063 177.538 0.525 RESID 29 (K): CA 57.777 57.777 58.084 -0.307 RESID 29 (K): CB 33.440 33.440 32.794 0.646 RESID 29 (K): H 6.780 6.780 7.337 -0.557 RESID 30 (G): N 112.426 112.426 114.102 -1.676 RESID 30 (G): C 173.801 173.801 173.387 0.414 RESID 30 (G): CA 44.611 44.611 44.950 -0.339 RESID 30 (G): H 9.398 9.398 9.113 0.285 RESID 31 (K): N 119.295 119.295 120.965 -1.670 RESID 31 (K): HA 4.152 4.152 4.561 -0.409 RESID 31 (K): C 173.862 173.862 175.899 -2.037 RESID 31 (K): CA 55.188 55.188 54.116 1.072 RESID 31 (K): CB 36.968 36.968 35.575 1.393 RESID 31 (K): H 7.496 7.496 7.273 0.223 RESID 32 (Y): N 116.984 116.984 122.819 -5.835 RESID 32 (Y): HA 4.157 4.157 4.530 -0.373 RESID 32 (Y): C 175.226 175.226 175.447 -0.221 RESID 32 (Y): CA 60.590 60.590 60.071 0.519 RESID 32 (Y): CB 39.121 39.121 38.400 0.721 RESID 32 (Y): H 7.521 7.521 8.453 -0.932 RESID 33 (I): N 118.052 118.052 125.460 -7.408 RESID 33 (I): HA 4.907 4.907 4.333 0.574 RESID 33 (I): C 174.308 174.308 174.818 -0.510 RESID 33 (I): CA 60.702 60.702 60.444 0.258 RESID 33 (I): CB 41.616 41.616 38.917 2.699 RESID 33 (I): H 8.467 8.467 8.345 0.122 RESID 34 (Y): N 130.242 130.242 130.343 -0.101 RESID 34 (Y): HA 5.526 5.526 4.980 0.546 RESID 34 (Y): C 174.245 174.245 173.653 0.592 RESID 34 (Y): CA 56.158 56.158 56.731 -0.573 RESID 34 (Y): CB 40.133 40.133 39.688 0.445 RESID 34 (Y): H 8.905 8.905 9.119 -0.214 RESID 35 (I): N 128.697 128.697 129.751 -1.054 RESID 35 (I): HA 5.342 5.342 5.295 0.047 RESID 35 (I): C 174.520 174.520 174.211 0.309 RESID 35 (I): CA 59.749 59.749 59.804 -0.055 RESID 35 (I): CB 40.899 40.899 39.823 1.076 RESID 35 (I): H 9.445 9.445 8.700 0.745 RESID 36 (D): N 123.675 123.675 127.074 -3.399 RESID 36 (D): HA 4.848 4.848 5.750 -0.902 RESID 36 (D): C 174.385 174.385 174.899 -0.514 RESID 36 (D): CA 51.294 51.294 51.479 -0.185 RESID 36 (D): CB 41.778 41.778 45.931 -4.153 RESID 36 (D): H 8.875 8.875 8.785 0.090 RESID 37 (V): N 127.159 127.159 122.079 5.080 RESID 37 (V): HA 4.959 4.959 4.803 0.156 RESID 37 (V): C 175.046 175.046 175.698 -0.652 RESID 37 (V): CA 62.245 62.245 61.123 1.122 RESID 37 (V): CB 31.807 31.807 32.141 -0.334 RESID 37 (V): H 8.603 8.603 8.010 0.593 RESID 38 (W): N 124.161 124.161 127.834 -3.673 RESID 38 (W): HA 5.237 5.237 5.235 0.002 RESID 38 (W): C 171.995 171.995 173.801 -1.806 RESID 38 (W): CA 55.207 55.207 53.558 1.649 RESID 38 (W): CB 33.187 33.187 30.637 2.550 RESID 38 (W): H 8.562 8.562 8.345 0.217 RESID 39 (A): N 116.252 116.252 126.244 -9.992 RESID 39 (A): HA 3.678 3.678 4.097 -0.419 RESID 39 (A): C 178.664 178.664 176.949 1.715 RESID 39 (A): CA 51.466 51.466 50.188 1.278 RESID 39 (A): CB 22.341 22.341 21.348 0.994 RESID 39 (A): H 6.757 6.757 7.532 -0.775 RESID 40 (T): N 114.321 114.321 115.087 -0.766 RESID 40 (T): HA 3.907 3.907 4.101 -0.194 RESID 40 (T): C 175.885 175.885 175.075 0.810 RESID 40 (T): CA 65.447 65.447 64.535 0.912 RESID 40 (T): CB 70.106 70.106 69.364 0.742 RESID 40 (T): H 9.639 9.639 8.811 0.828 RESID 41 (W): N 114.483 114.483 118.533 -4.050 RESID 41 (W): HA 4.563 4.563 4.876 -0.313 RESID 41 (W): C 176.189 176.189 175.197 0.992 RESID 41 (W): CA 54.698 54.698 53.867 0.831 RESID 41 (W): CB 29.977 29.977 28.295 1.682 RESID 41 (W): H 6.401 6.401 6.885 -0.484 RESID 42 (C): N 123.536 123.536 119.235 4.301 RESID 42 (C): HA 4.568 4.568 4.861 -0.293 RESID 42 (C): C 175.726 175.726 175.453 0.273 RESID 42 (C): CA 58.700 58.700 56.492 2.208 RESID 42 (C): CB 27.121 27.121 28.578 -1.457 RESID 42 (C): H 6.883 6.883 6.999 -0.116 RESID 43 (G): N 120.977 120.977 112.048 8.929 RESID 43 (G): CA 49.204 49.204 47.455 1.749 RESID 43 (G): H 9.653 9.653 9.010 0.643 RESID 44 (P): HA 4.487 4.487 4.255 0.232 RESID 44 (P): C 179.956 179.956 178.605 1.351 RESID 44 (P): CA 65.642 65.642 65.210 0.432 RESID 44 (P): CB 32.578 32.578 31.490 1.088 RESID 45 (C): N 113.925 113.925 115.441 -1.516 RESID 45 (C): HA 4.313 4.313 4.231 0.082 RESID 45 (C): C 178.325 178.325 175.983 2.342 RESID 45 (C): CA 63.392 63.392 61.575 1.817 RESID 45 (C): CB 28.505 28.505 27.619 0.886 RESID 45 (C): H 7.676 7.676 7.781 -0.105 RESID 46 (R): N 120.336 120.336 119.116 1.220 RESID 46 (R): HA 4.069 4.069 4.254 -0.185 RESID 46 (R): C 180.446 180.446 177.696 2.750 RESID 46 (R): CA 59.785 59.785 57.466 2.319 RESID 46 (R): CB 29.868 29.868 29.828 0.040 RESID 46 (R): H 8.109 8.109 7.890 0.219 RESID 47 (G): N 105.408 105.408 108.380 -2.972 RESID 47 (G): C 175.258 175.258 175.087 0.171 RESID 47 (G): CA 46.594 46.594 46.240 0.354 RESID 47 (G): H 8.466 8.466 8.296 0.170 RESID 48 (E): N 116.343 116.343 120.830 -4.487 RESID 48 (E): HA 4.525 4.525 4.437 0.088 RESID 48 (E): C 176.535 176.535 178.366 -1.831 RESID 48 (E): CA 55.792 55.792 56.841 -1.049 RESID 48 (E): CB 30.982 30.982 29.244 1.738 RESID 48 (E): H 7.050 7.050 7.823 -0.773 RESID 49 (L): N 118.652 118.652 122.862 -4.210 RESID 49 (L): HA 4.152 4.152 4.215 -0.063 RESID 49 (L): C 176.832 176.832 176.118 0.714 RESID 49 (L): CA 59.345 59.345 60.538 -1.193 RESID 49 (L): CB 38.496 38.496 39.258 -0.762 RESID 49 (L): H 7.385 7.385 7.853 -0.468 RESID 50 (P): HA 4.253 4.253 4.160 0.093 RESID 50 (P): C 179.744 179.744 178.111 1.633 RESID 50 (P): CA 66.559 66.559 66.046 0.513 RESID 50 (P): CB 30.762 30.762 30.891 -0.129 RESID 51 (A): N 120.418 120.418 119.327 1.091 RESID 51 (A): HA 4.145 4.145 4.148 -0.003 RESID 51 (A): C 180.329 180.329 179.627 0.702 RESID 51 (A): CA 54.434 54.434 54.674 -0.240 RESID 51 (A): CB 18.370 18.370 18.310 0.060 RESID 51 (A): H 7.731 7.731 7.871 -0.140 RESID 52 (L): N 121.506 121.506 119.990 1.516 RESID 52 (L): HA 3.988 3.988 3.872 0.116 RESID 52 (L): C 177.944 177.944 178.272 -0.328 RESID 52 (L): CA 58.327 58.327 58.149 0.178 RESID 52 (L): CB 42.382 42.382 42.107 0.275 RESID 52 (L): H 8.355 8.355 8.354 0.000 RESID 53 (K): N 119.732 119.732 118.051 1.681 RESID 53 (K): HA 3.903 3.903 3.892 0.011 RESID 53 (K): C 179.030 179.030 178.776 0.254 RESID 53 (K): CA 59.846 59.846 59.634 0.212 RESID 53 (K): CB 32.211 32.211 31.692 0.519 RESID 53 (K): H 8.148 8.148 7.867 0.281 RESID 54 (E): N 117.779 117.779 120.446 -2.667 RESID 54 (E): HA 4.059 4.059 4.216 -0.157 RESID 54 (E): C 179.646 179.646 179.259 0.387 RESID 54 (E): CA 59.625 59.625 58.842 0.783 RESID 54 (E): CB 29.567 29.567 29.361 0.206 RESID 54 (E): H 7.585 7.585 7.718 -0.133 RESID 55 (L): N 120.581 120.581 119.984 0.597 RESID 55 (L): HA 4.193 4.193 3.805 0.388 RESID 55 (L): C 178.557 178.557 178.524 0.033 RESID 55 (L): CA 58.235 58.235 57.720 0.515 RESID 55 (L): CB 43.011 43.011 41.282 1.729 RESID 55 (L): H 8.096 8.096 8.008 0.088 RESID 56 (E): N 118.023 118.023 119.171 -1.148 RESID 56 (E): HA 3.177 3.177 4.149 -0.972 RESID 56 (E): C 179.650 179.650 179.004 0.646 RESID 56 (E): CA 58.871 58.871 59.326 -0.455 RESID 56 (E): CB 26.985 26.985 29.325 -2.340 RESID 56 (E): H 8.181 8.181 7.586 0.595 RESID 57 (E): N 117.828 117.828 118.160 -0.332 RESID 57 (E): HA 4.104 4.104 4.109 -0.005 RESID 57 (E): C 179.700 179.700 178.393 1.307 RESID 57 (E): CA 59.027 59.027 58.375 0.652 RESID 57 (E): CB 29.665 29.665 29.566 0.099 RESID 57 (E): H 7.762 7.762 8.212 -0.450 RESID 58 (K): N 120.896 120.896 119.233 1.663 RESID 58 (K): HA 3.979 3.979 4.074 -0.095 RESID 58 (K): C 178.715 178.715 177.990 0.725 RESID 58 (K): CA 59.078 59.078 58.200 0.878 RESID 58 (K): CB 32.980 32.980 32.910 0.070 RESID 58 (K): H 8.410 8.410 7.629 0.781 RESID 59 (Y): N 113.713 113.713 116.914 -3.201 RESID 59 (Y): HA 4.312 4.312 4.534 -0.222 RESID 59 (Y): C 175.025 175.025 174.876 0.149 RESID 59 (Y): CA 58.973 58.973 58.445 0.528 RESID 59 (Y): CB 37.434 37.434 39.229 -1.795 RESID 59 (Y): H 8.102 8.102 8.113 -0.011 RESID 60 (A): N 126.637 126.637 122.710 3.927 RESID 60 (A): HA 4.418 4.418 4.261 0.157 RESID 60 (A): C 179.208 179.208 177.503 1.705 RESID 60 (A): CA 54.534 54.534 53.937 0.597 RESID 60 (A): CB 18.589 18.589 18.101 0.488 RESID 60 (A): H 7.201 7.201 7.485 -0.284 RESID 61 (G): N 111.816 111.816 112.240 -0.424 RESID 61 (G): C 174.698 174.698 174.387 0.311 RESID 61 (G): CA 45.904 45.904 44.872 1.032 RESID 61 (G): H 9.184 9.184 8.377 0.807 RESID 62 (K): N 118.497 118.497 120.996 -2.499 RESID 62 (K): HA 4.879 4.879 4.713 0.166 RESID 62 (K): C 179.019 179.019 175.557 3.462 RESID 62 (K): CA 53.988 53.988 54.388 -0.400 RESID 62 (K): CB 33.840 33.840 33.576 0.264 RESID 62 (K): H 8.019 8.019 7.764 0.255 RESID 63 (D): N 122.982 122.982 121.342 1.640 RESID 63 (D): HA 4.527 4.527 4.777 -0.250 RESID 63 (D): C 174.065 174.065 174.775 -0.710 RESID 63 (D): CA 55.055 55.055 54.320 0.735 RESID 63 (D): CB 38.582 38.582 39.718 -1.136 RESID 63 (D): H 8.709 8.709 8.557 0.152 RESID 64 (I): N 122.219 122.219 121.068 1.151 RESID 64 (I): HA 4.607 4.607 4.725 -0.118 RESID 64 (I): C 174.627 174.627 172.965 1.662 RESID 64 (I): CA 59.712 59.712 60.013 -0.300 RESID 64 (I): CB 42.133 42.133 42.155 -0.022 RESID 64 (I): H 8.678 8.678 7.537 1.141 RESID 65 (H): N 125.584 125.584 119.755 5.829 RESID 65 (H): HA 5.043 5.043 5.323 -0.280 RESID 65 (H): C 174.153 174.153 173.625 0.528 RESID 65 (H): CA 54.959 54.959 53.886 1.073 RESID 65 (H): CB 34.156 34.156 33.543 0.613 RESID 65 (H): H 9.204 9.204 8.855 0.349 RESID 66 (F): N 123.244 123.244 122.126 1.118 RESID 66 (F): HA 5.210 5.210 4.977 0.233 RESID 66 (F): C 175.463 175.463 174.367 1.096 RESID 66 (F): CA 58.088 58.088 57.588 0.500 RESID 66 (F): CB 39.637 39.637 39.679 -0.042 RESID 66 (F): H 9.262 9.262 10.117 -0.855 RESID 67 (V): N 126.201 126.201 124.447 1.754 RESID 67 (V): HA 4.834 4.834 5.171 -0.337 RESID 67 (V): C 174.364 174.364 175.274 -0.910 RESID 67 (V): CA 60.724 60.724 60.330 0.394 RESID 67 (V): CB 34.893 34.893 34.048 0.845 RESID 67 (V): H 8.843 8.843 9.349 -0.506 RESID 68 (S): N 124.528 124.528 122.533 1.995 RESID 68 (S): HA 5.585 5.585 5.592 -0.007 RESID 68 (S): C 172.858 172.858 172.475 0.383 RESID 68 (S): CA 57.282 57.282 57.382 -0.100 RESID 68 (S): CB 65.032 65.032 65.248 -0.216 RESID 68 (S): H 9.243 9.243 8.814 0.429 RESID 69 (L): N 126.695 126.695 126.071 0.624 RESID 69 (L): HA 4.517 4.517 5.605 -1.088 RESID 69 (L): C 174.652 174.652 175.005 -0.353 RESID 69 (L): CA 52.827 52.827 53.280 -0.453 RESID 69 (L): CB 43.895 43.895 46.227 -2.332 RESID 69 (L): H 9.360 9.360 9.194 0.166 RESID 70 (S): N 116.379 116.379 120.300 -3.921 RESID 70 (S): HA 4.905 4.905 5.113 -0.208 RESID 70 (S): C 176.307 176.307 174.885 1.422 RESID 70 (S): CA 55.213 55.213 55.985 -0.772 RESID 70 (S): CB 63.519 63.519 63.909 -0.390 RESID 70 (S): H 7.981 7.981 8.965 -0.984 RESID 71 (C): N 124.670 124.670 128.459 -3.789 RESID 71 (C): HA 4.958 4.958 4.466 0.492 RESID 71 (C): C 173.996 173.996 174.352 -0.356 RESID 71 (C): CA 55.483 55.483 58.565 -3.082 RESID 71 (C): CB 28.112 28.112 27.064 1.048 RESID 71 (C): H 8.609 8.609 8.978 -0.369 RESID 72 (D): N 122.398 122.398 121.711 0.687 RESID 72 (D): HA 4.292 4.292 4.830 -0.538 RESID 72 (D): C 176.653 176.653 176.631 0.022 RESID 72 (D): CA 56.782 56.782 55.321 1.461 RESID 72 (D): CB 41.526 41.526 41.806 -0.280 RESID 72 (D): H 8.557 8.557 7.390 1.167 RESID 73 (K): HA 4.065 4.065 4.280 -0.215 RESID 73 (K): C 176.545 176.545 176.162 0.383 RESID 73 (K): CA 58.458 58.458 57.825 0.633 RESID 73 (K): CB 32.641 32.641 33.189 -0.548 RESID 74 (N): N 117.616 117.616 119.514 -1.898 RESID 74 (N): HA 4.905 4.905 4.767 0.138 RESID 74 (N): C 174.894 174.894 175.854 -0.960 RESID 74 (N): CA 51.521 51.521 52.399 -0.878 RESID 74 (N): CB 38.109 38.109 36.847 1.262 RESID 74 (N): H 8.625 8.625 8.174 0.451 RESID 75 (K): N 126.797 126.797 124.630 2.167 RESID 75 (K): HA 3.423 3.423 3.692 -0.269 RESID 75 (K): C 178.058 178.058 177.792 0.266 RESID 75 (K): CA 60.173 60.173 60.158 0.015 RESID 75 (K): CB 33.291 33.291 32.491 0.800 RESID 75 (K): H 8.588 8.588 8.212 0.376 RESID 76 (K): N 117.875 117.875 120.030 -2.155 RESID 76 (K): HA 4.200 4.200 4.408 -0.208 RESID 76 (K): C 178.791 178.791 178.820 -0.029 RESID 76 (K): CA 58.608 58.608 59.574 -0.966 RESID 76 (K): CB 31.490 31.490 31.874 -0.384 RESID 76 (K): H 8.041 8.041 8.541 -0.500 RESID 77 (A): N 121.567 121.567 121.609 -0.042 RESID 77 (A): HA 4.123 4.123 4.205 -0.082 RESID 77 (A): C 181.191 181.191 179.742 1.449 RESID 77 (A): CA 54.957 54.957 54.661 0.296 RESID 77 (A): CB 17.759 17.759 18.032 -0.273 RESID 77 (A): H 7.366 7.366 8.255 -0.889 RESID 78 (W): N 119.497 119.497 120.919 -1.422 RESID 78 (W): HA 4.077 4.077 4.180 -0.103 RESID 78 (W): C 175.942 175.942 177.041 -1.099 RESID 78 (W): CA 61.761 61.761 59.284 2.477 RESID 78 (W): CB 27.272 27.272 30.047 -2.775 RESID 78 (W): H 7.187 7.187 8.425 -1.238 RESID 79 (E): N 118.771 118.771 119.031 -0.260 RESID 79 (E): HA 3.014 3.014 3.456 -0.442 RESID 79 (E): C 179.863 179.863 178.165 1.698 RESID 79 (E): CA 59.110 59.110 59.665 -0.555 RESID 79 (E): CB 30.220 30.220 28.965 1.255 RESID 79 (E): H 8.813 8.813 8.853 -0.040 RESID 80 (N): N 115.964 115.964 117.758 -1.794 RESID 80 (N): HA 4.339 4.339 4.496 -0.157 RESID 80 (N): C 176.749 176.749 177.484 -0.735 RESID 80 (N): CA 56.035 56.035 55.445 0.590 RESID 80 (N): CB 38.489 38.489 38.358 0.130 RESID 80 (N): H 8.491 8.491 7.863 0.628 RESID 81 (M): N 119.670 119.670 120.307 -0.637 RESID 81 (M): HA 4.149 4.149 4.157 -0.008 RESID 81 (M): C 177.933 177.933 177.742 0.191 RESID 81 (M): CA 60.276 60.276 58.978 1.298 RESID 81 (M): CB 32.518 32.518 32.824 -0.306 RESID 81 (M): H 7.667 7.667 7.658 0.009 RESID 82 (V): N 117.634 117.634 118.714 -1.080 RESID 82 (V): HA 3.303 3.303 3.556 -0.253 RESID 82 (V): C 179.005 179.005 177.466 1.539 RESID 82 (V): CA 67.037 67.037 66.467 0.570 RESID 82 (V): CB 31.765 31.765 30.989 0.776 RESID 82 (V): H 8.338 8.338 8.120 0.218 RESID 83 (T): N 110.519 110.519 116.007 -5.488 RESID 83 (T): HA 3.983 3.983 3.974 0.009 RESID 83 (T): C 177.591 177.591 176.697 0.894 RESID 83 (T): CA 65.431 65.431 66.753 -1.322 RESID 83 (T): CB 69.156 69.156 68.439 0.717 RESID 83 (T): H 7.659 7.659 7.534 0.125 RESID 84 (K): N 123.927 123.927 120.315 3.612 RESID 84 (K): HA 4.069 4.069 4.141 -0.072 RESID 84 (K): C 178.582 178.582 178.153 0.429 RESID 84 (K): CA 59.877 59.877 58.220 1.657 RESID 84 (K): CB 32.323 32.323 32.183 0.140 RESID 84 (K): H 8.665 8.665 7.709 0.956 RESID 85 (D): N 116.280 116.280 116.864 -0.584 RESID 85 (D): HA 4.750 4.750 4.651 0.099 RESID 85 (D): C 175.086 175.086 175.869 -0.783 RESID 85 (D): CA 54.693 54.693 55.098 -0.405 RESID 85 (D): CB 39.685 39.685 41.168 -1.483 RESID 85 (D): H 8.179 8.179 8.195 -0.016 RESID 86 (Q): N 116.258 116.258 113.442 2.816 RESID 86 (Q): HA 3.908 3.908 3.861 0.047 RESID 86 (Q): C 175.659 175.659 175.578 0.081 RESID 86 (Q): CA 56.171 56.171 56.397 -0.226 RESID 86 (Q): CB 26.290 26.290 26.201 0.089 RESID 86 (Q): H 7.431 7.431 7.744 -0.313 RESID 87 (L): N 117.031 117.031 119.958 -2.927 RESID 87 (L): HA 4.090 4.090 4.168 -0.078 RESID 87 (L): C 178.225 178.225 176.413 1.812 RESID 87 (L): CA 55.932 55.932 55.724 0.208 RESID 87 (L): CB 41.202 41.202 40.623 0.579 RESID 87 (L): H 7.736 7.736 7.468 0.268 RESID 88 (K): N 122.367 122.367 123.742 -1.375 RESID 88 (K): HA 4.636 4.636 4.428 0.208 RESID 88 (K): C 177.538 177.538 176.683 0.855 RESID 88 (K): CA 54.930 54.930 55.014 -0.084 RESID 88 (K): CB 33.316 33.316 33.750 -0.434 RESID 88 (K): H 8.496 8.496 8.152 0.344 RESID 89 (G): N 108.452 108.452 106.825 1.627 RESID 89 (G): C 173.781 173.781 173.483 0.298 RESID 89 (G): CA 45.358 45.358 44.563 0.795 RESID 89 (G): H 8.497 8.497 8.106 0.391 RESID 90 (I): N 123.295 123.295 123.672 -0.377 RESID 90 (I): HA 4.371 4.371 4.200 0.171 RESID 90 (I): C 175.606 175.606 174.605 1.001 RESID 90 (I): CA 62.001 62.001 59.342 2.659 RESID 90 (I): CB 38.036 38.036 36.561 1.475 RESID 90 (I): H 8.728 8.728 7.854 0.874 RESID 91 (Q): N 128.632 128.632 126.560 2.072 RESID 91 (Q): HA 4.766 4.766 4.370 0.396 RESID 91 (Q): C 174.618 174.618 174.621 -0.003 RESID 91 (Q): CA 54.850 54.850 53.620 1.230 RESID 91 (Q): CB 28.341 28.341 28.814 -0.473 RESID 91 (Q): H 8.762 8.762 8.563 0.199 RESID 92 (L): N 120.830 120.830 124.575 -3.745 RESID 92 (L): HA 5.580 5.580 4.798 0.782 RESID 92 (L): C 176.828 176.828 175.570 1.258 RESID 92 (L): CA 52.801 52.801 53.944 -1.143 RESID 92 (L): CB 44.210 44.210 44.348 -0.138 RESID 92 (L): H 9.011 9.011 9.150 -0.139 RESID 93 (H): N 121.481 121.481 123.275 -1.794 RESID 93 (H): HA 3.931 3.931 4.998 -1.067 RESID 93 (H): C 173.590 173.590 173.775 -0.185 RESID 93 (H): CA 56.583 56.583 54.723 1.860 RESID 93 (H): CB 32.250 32.250 33.578 -1.329 RESID 93 (H): H 8.038 8.038 9.108 -1.070 RESID 94 (M): N 121.881 121.881 126.946 -5.065 RESID 94 (M): HA 3.866 3.866 4.659 -0.793 RESID 94 (M): C 177.035 177.035 174.635 2.400 RESID 94 (M): CA 55.189 55.189 53.841 1.348 RESID 94 (M): CB 33.993 33.993 33.114 0.880 RESID 94 (M): H 8.039 8.039 8.631 -0.592 RESID 95 (G): N 104.041 104.041 114.248 -10.207 RESID 95 (G): C 174.251 174.251 174.264 -0.013 RESID 95 (G): CA 46.580 46.580 45.252 1.327 RESID 95 (G): H 5.666 5.666 8.833 -3.167 RESID 96 (T): N 114.114 114.114 113.988 0.126 RESID 96 (T): HA 4.211 4.211 3.861 0.350 RESID 96 (T): C 175.122 175.122 174.310 0.812 RESID 96 (T): CA 61.339 61.339 64.049 -2.710 RESID 96 (T): CB 68.615 68.615 67.991 0.624 RESID 96 (T): H 8.517 8.517 8.352 0.165 RESID 97 (D): N 121.892 121.892 120.475 1.417 RESID 97 (D): HA 4.585 4.585 4.675 -0.090 RESID 97 (D): C 178.241 178.241 176.606 1.635 RESID 97 (D): CA 55.800 55.800 54.594 1.206 RESID 97 (D): CB 43.129 43.129 39.440 3.689 RESID 97 (D): H 7.563 7.563 8.590 -1.027 RESID 98 (R): N 127.508 127.508 118.658 8.850 RESID 98 (R): HA 4.392 4.392 4.451 -0.059 RESID 98 (R): C 176.724 176.724 177.404 -0.680 RESID 98 (R): CA 55.939 55.939 56.863 -0.924 RESID 98 (R): CB 30.291 30.291 28.758 1.533 RESID 98 (R): H 9.225 9.225 7.720 1.505 RESID 99 (T): N 116.384 116.384 115.978 0.406 RESID 99 (T): HA 3.987 3.987 4.039 -0.052 RESID 99 (T): C 176.969 176.969 176.129 0.840 RESID 99 (T): CA 67.714 67.714 66.210 1.504 RESID 99 (T): CB 68.777 68.777 68.210 0.567 RESID 99 (T): H 8.382 8.382 8.003 0.379 RESID 100 (F): N 123.232 123.232 123.119 0.113 RESID 100 (F): HA 4.173 4.173 4.218 -0.045 RESID 100 (F): C 177.010 177.010 176.588 0.422 RESID 100 (F): CA 61.923 61.923 61.548 0.375 RESID 100 (F): CB 40.762 40.762 39.364 1.398 RESID 100 (F): H 7.998 7.998 7.996 0.002 RESID 101 (M): N 115.968 115.968 120.266 -4.298 RESID 101 (M): HA 3.975 3.975 3.943 0.032 RESID 101 (M): C 178.763 178.763 177.448 1.315 RESID 101 (M): CA 58.552 58.552 59.303 -0.751 RESID 101 (M): CB 32.593 32.593 32.484 0.109 RESID 101 (M): H 7.828 7.828 8.175 -0.347 RESID 102 (D): N 117.553 117.553 119.064 -1.511 RESID 102 (D): HA 4.522 4.522 4.396 0.126 RESID 102 (D): C 179.503 179.503 178.125 1.378 RESID 102 (D): CA 56.890 56.890 57.064 -0.174 RESID 102 (D): CB 39.926 39.926 41.007 -1.081 RESID 102 (D): H 8.828 8.828 8.113 0.715 RESID 103 (A): N 122.984 122.984 121.646 1.338 RESID 103 (A): HA 3.986 3.986 4.141 -0.155 RESID 103 (A): C 178.782 178.782 179.244 -0.462 RESID 103 (A): CA 55.094 55.094 54.397 0.697 RESID 103 (A): CB 18.563 18.563 18.633 -0.070 RESID 103 (A): H 7.567 7.567 7.610 -0.043 RESID 104 (Y): N 112.159 112.159 115.638 -3.479 RESID 104 (Y): HA 4.224 4.224 4.316 -0.092 RESID 104 (Y): C 173.821 173.821 175.423 -1.602 RESID 104 (Y): CA 58.498 58.498 59.275 -0.777 RESID 104 (Y): CB 38.393 38.393 38.715 -0.322 RESID 104 (Y): H 7.203 7.203 7.889 -0.686 RESID 105 (L): N 119.433 119.433 115.617 3.816 RESID 105 (L): HA 3.985 3.985 3.951 0.034 RESID 105 (L): C 176.721 176.721 177.084 -0.363 RESID 105 (L): CA 55.785 55.785 55.406 0.379 RESID 105 (L): CB 38.443 38.443 39.551 -1.108 RESID 105 (L): H 7.582 7.582 7.489 0.093 RESID 106 (I): N 119.575 119.575 115.821 3.754 RESID 106 (I): HA 4.002 4.002 4.127 -0.125 RESID 106 (I): C 175.459 175.459 174.773 0.686 RESID 106 (I): CA 62.043 62.043 60.830 1.213 RESID 106 (I): CB 36.335 36.335 35.359 0.976 RESID 106 (I): H 8.774 8.774 7.676 1.098 RESID 107 (N): N 126.514 126.514 121.622 4.892 RESID 107 (N): HA 4.863 4.863 4.740 0.123 RESID 107 (N): C 174.584 174.584 176.730 -2.146 RESID 107 (N): CA 53.112 53.112 53.789 -0.677 RESID 107 (N): CB 38.977 38.977 38.603 0.374 RESID 107 (N): H 8.364 8.364 8.248 0.116 RESID 108 (G): N 108.469 108.469 110.124 -1.655 RESID 108 (G): C 171.245 171.245 173.140 -1.895 RESID 108 (G): CA 45.269 45.269 44.478 0.791 RESID 108 (G): H 7.678 7.678 8.244 -0.566 RESID 109 (I): N 112.817 112.817 118.776 -5.959 RESID 109 (I): HA 4.406 4.406 4.523 -0.117 RESID 109 (I): C 173.498 173.498 173.846 -0.348 RESID 109 (I): CA 58.384 58.384 57.549 0.835 RESID 109 (I): CB 40.322 40.322 38.464 1.858 RESID 109 (I): H 7.868 7.868 7.429 0.439 RESID 110 (P): HA 4.742 4.742 4.385 0.357 RESID 110 (P): C 175.715 175.715 175.747 -0.032 RESID 110 (P): CA 62.277 62.277 62.613 -0.336 RESID 110 (P): CB 36.368 36.368 32.394 3.974 RESID 111 (R): N 122.358 122.358 120.544 1.814 RESID 111 (R): HA 4.469 4.469 3.994 0.475 RESID 111 (R): C 171.541 171.541 174.627 -3.086 RESID 111 (R): CA 54.356 54.356 53.746 0.610 RESID 111 (R): CB 33.430 33.430 33.249 0.181 RESID 111 (R): H 7.732 7.732 8.340 -0.608 RESID 112 (F): N 125.103 125.103 121.955 3.148 RESID 112 (F): HA 5.773 5.773 4.938 0.835 RESID 112 (F): C 175.097 175.097 175.428 -0.331 RESID 112 (F): CA 55.791 55.791 56.471 -0.680 RESID 112 (F): CB 40.928 40.928 39.583 1.345 RESID 112 (F): H 8.929 8.929 8.193 0.736 RESID 113 (I): N 123.778 123.778 122.261 1.517 RESID 113 (I): HA 4.543 4.543 5.030 -0.487 RESID 113 (I): C 173.197 173.197 174.062 -0.865 RESID 113 (I): CA 60.286 60.286 59.983 0.303 RESID 113 (I): CB 44.246 44.246 42.921 1.325 RESID 113 (I): H 8.873 8.873 9.041 -0.168 RESID 114 (L): N 127.146 127.146 126.116 1.030 RESID 114 (L): HA 6.014 6.014 5.295 0.719 RESID 114 (L): C 175.080 175.080 174.514 0.566 RESID 114 (L): CA 53.401 53.401 53.623 -0.222 RESID 114 (L): CB 47.370 47.370 46.558 0.812 RESID 114 (L): H 8.974 8.974 9.170 -0.196 RESID 115 (L): N 128.323 128.323 125.441 2.882 RESID 115 (L): HA 5.432 5.432 5.098 0.334 RESID 115 (L): C 176.660 176.660 175.737 0.923 RESID 115 (L): CA 53.077 53.077 53.789 -0.712 RESID 115 (L): CB 44.584 44.584 46.344 -1.760 RESID 115 (L): H 9.874 9.874 9.183 0.691 RESID 116 (D): N 119.834 119.834 121.706 -1.872 RESID 116 (D): HA 4.935 4.935 4.377 0.558 RESID 116 (D): C 176.898 176.898 177.230 -0.332 RESID 116 (D): CA 52.305 52.305 53.872 -1.567 RESID 116 (D): CB 41.028 41.028 42.584 -1.556 RESID 116 (D): H 9.357 9.357 8.762 0.595 RESID 117 (R): N 113.356 113.356 121.689 -8.333 RESID 117 (R): HA 3.717 3.717 3.892 -0.175 RESID 117 (R): C 177.105 177.105 178.293 -1.188 RESID 117 (R): CA 58.185 58.185 59.325 -1.140 RESID 117 (R): CB 30.437 30.437 29.879 0.558 RESID 117 (R): H 7.697 7.697 7.717 -0.020 RESID 118 (D): N 117.226 117.226 117.096 0.130 RESID 118 (D): HA 4.895 4.895 4.435 0.460 RESID 118 (D): C 176.657 176.657 176.329 0.328 RESID 118 (D): CA 53.517 53.517 55.024 -1.507 RESID 118 (D): CB 42.556 42.556 41.092 1.464 RESID 118 (D): H 8.456 8.456 8.119 0.337 RESID 119 (G): N 109.074 109.074 107.079 1.995 RESID 119 (G): C 173.355 173.355 174.052 -0.697 RESID 119 (G): CA 46.256 46.256 45.382 0.874 RESID 119 (G): H 8.183 8.183 8.062 0.121 RESID 120 (K): N 120.744 120.744 120.410 0.334 RESID 120 (K): HA 4.533 4.533 4.751 -0.218 RESID 120 (K): C 177.229 177.229 176.191 1.038 RESID 120 (K): CA 55.287 55.287 53.480 1.807 RESID 120 (K): CB 32.581 32.581 33.106 -0.525 RESID 120 (K): H 8.449 8.449 7.493 0.956 RESID 121 (I): N 121.221 121.221 128.015 -6.794 RESID 121 (I): HA 3.886 3.886 4.003 -0.117 RESID 121 (I): C 177.819 177.819 176.895 0.924 RESID 121 (I): CA 63.915 63.915 63.236 0.679 RESID 121 (I): CB 39.390 39.390 37.028 2.362 RESID 121 (I): H 8.715 8.715 9.199 -0.484 RESID 122 (I): N 127.165 127.165 129.124 -1.959 RESID 122 (I): HA 4.341 4.341 4.207 0.134 RESID 122 (I): C 176.978 176.978 176.703 0.275 RESID 122 (I): CA 63.719 63.719 62.359 1.360 RESID 122 (I): CB 38.652 38.652 38.215 0.437 RESID 122 (I): H 8.974 8.974 8.578 0.396 RESID 123 (S): N 111.227 111.227 115.677 -4.450 RESID 123 (S): HA 4.738 4.738 4.807 -0.069 RESID 123 (S): C 174.184 174.184 173.600 0.584 RESID 123 (S): CA 57.383 57.383 57.019 0.364 RESID 123 (S): CB 65.326 65.326 65.270 0.055 RESID 123 (S): H 7.850 7.850 8.180 -0.330 RESID 124 (A): N 131.373 131.373 127.435 3.938 RESID 124 (A): HA 4.485 4.485 4.282 0.203 RESID 124 (A): C 175.147 175.147 175.893 -0.746 RESID 124 (A): CA 53.035 53.035 53.896 -0.861 RESID 124 (A): CB 18.662 18.662 19.081 -0.419 RESID 124 (A): H 9.384 9.384 8.896 0.488 RESID 125 (N): N 119.476 119.476 114.399 5.077 RESID 125 (N): HA 5.056 5.056 4.987 0.069 RESID 125 (N): C 173.593 173.593 174.352 -0.759 RESID 125 (N): CA 52.352 52.352 51.081 1.271 RESID 125 (N): CB 38.304 38.304 38.363 -0.059 RESID 125 (N): H 8.191 8.191 7.838 0.353 RESID 126 (M): N 122.705 122.705 122.201 0.504 RESID 126 (M): HA 4.585 4.585 4.905 -0.320 RESID 126 (M): C 175.215 175.215 175.513 -0.298 RESID 126 (M): CA 53.849 53.849 53.838 0.011 RESID 126 (M): CB 31.312 31.312 35.119 -3.807 RESID 126 (M): H 8.376 8.376 8.966 -0.590 RESID 127 (T): N 111.016 111.016 116.290 -5.274 RESID 127 (T): HA 4.291 4.291 4.396 -0.105 RESID 127 (T): C 174.574 174.574 173.635 0.939 RESID 127 (T): CA 62.085 62.085 60.638 1.447 RESID 127 (T): CB 69.733 69.733 70.168 -0.435 RESID 127 (T): H 7.714 7.714 8.226 -0.512 RESID 128 (R): N 118.722 118.722 125.703 -6.981 RESID 128 (R): HA 3.308 3.308 3.267 0.041 RESID 128 (R): C 176.978 176.978 175.980 0.998 RESID 128 (R): CA 54.727 54.727 56.479 -1.752 RESID 128 (R): CB 29.598 29.598 29.806 -0.208 RESID 128 (R): H 8.658 8.658 7.574 1.084 RESID 129 (P): HA 3.933 3.933 4.252 -0.319 RESID 129 (P): C 175.794 175.794 176.656 -0.862 RESID 129 (P): CA 66.549 66.549 65.512 1.037 RESID 129 (P): CB 31.677 31.677 31.899 -0.222 RESID 130 (S): N 108.696 108.696 108.757 -0.061 RESID 130 (S): HA 3.988 3.988 4.465 -0.477 RESID 130 (S): C 174.445 174.445 174.042 0.403 RESID 130 (S): CA 58.911 58.911 57.943 0.968 RESID 130 (S): CB 62.680 62.680 62.492 0.188 RESID 130 (S): H 8.375 8.375 7.859 0.516 RESID 131 (D): N 126.377 126.377 123.123 3.254 RESID 131 (D): HA 4.872 4.872 4.973 -0.101 RESID 131 (D): C 176.879 176.879 175.113 1.766 RESID 131 (D): CA 51.195 51.195 51.256 -0.061 RESID 131 (D): CB 42.816 42.816 42.905 -0.089 RESID 131 (D): H 7.514 7.514 7.643 -0.129 RESID 132 (P): HA 4.392 4.392 4.113 0.279 RESID 132 (P): C 178.097 178.097 178.269 -0.172 RESID 132 (P): CA 65.079 65.079 65.067 0.012 RESID 132 (P): CB 32.409 32.409 32.083 0.326 RESID 133 (K): N 116.306 116.306 116.600 -0.294 RESID 133 (K): HA 3.958 3.958 4.170 -0.212 RESID 133 (K): C 179.532 179.532 178.672 0.860 RESID 133 (K): CA 58.521 58.521 59.488 -0.967 RESID 133 (K): CB 32.191 32.191 32.099 0.092 RESID 133 (K): H 8.842 8.842 8.473 0.369 RESID 134 (T): N 120.833 120.833 115.879 4.954 RESID 134 (T): HA 3.147 3.147 3.692 -0.545 RESID 134 (T): C 173.356 173.356 175.355 -1.999 RESID 134 (T): CA 66.383 66.383 65.718 0.665 RESID 134 (T): CB 66.847 66.847 68.131 -1.284 RESID 134 (T): H 8.292 8.292 7.376 0.916 RESID 135 (A): N 121.720 121.720 123.391 -1.671 RESID 135 (A): HA 3.583 3.583 3.758 -0.175 RESID 135 (A): C 178.902 178.902 179.163 -0.261 RESID 135 (A): CA 54.999 54.999 55.010 -0.011 RESID 135 (A): CB 17.775 17.775 18.250 -0.475 RESID 135 (A): H 7.030 7.030 7.659 -0.629 RESID 136 (E): N 114.623 114.623 116.527 -1.904 RESID 136 (E): HA 3.922 3.922 4.089 -0.167 RESID 136 (E): C 179.199 179.199 178.588 0.611 RESID 136 (E): CA 59.837 59.837 58.425 1.412 RESID 136 (E): CB 29.786 29.786 29.161 0.625 RESID 136 (E): H 7.216 7.216 8.192 -0.976 RESID 137 (K): N 120.789 120.789 121.504 -0.715 RESID 137 (K): HA 4.204 4.204 4.053 0.151 RESID 137 (K): C 178.834 178.834 178.327 0.507 RESID 137 (K): CA 57.343 57.343 58.176 -0.833 RESID 137 (K): CB 30.463 30.463 31.670 -1.207 RESID 137 (K): H 7.681 7.681 7.293 0.388 RESID 138 (F): N 118.373 118.373 117.589 0.784 RESID 138 (F): HA 4.033 4.033 3.919 0.114 RESID 138 (F): C 178.027 178.027 177.703 0.324 RESID 138 (F): CA 57.507 57.507 59.915 -2.408 RESID 138 (F): CB 35.889 35.889 37.309 -1.421 RESID 138 (F): H 8.059 8.059 7.476 0.583 RESID 139 (N): N 117.611 117.611 116.657 0.954 RESID 139 (N): HA 4.404 4.404 4.561 -0.157 RESID 139 (N): C 178.190 178.190 177.382 0.808 RESID 139 (N): CA 56.224 56.224 55.883 0.341 RESID 139 (N): CB 36.734 36.734 37.719 -0.985 RESID 139 (N): H 8.683 8.683 8.142 0.541 RESID 140 (E): N 121.432 121.432 122.177 -0.745 RESID 140 (E): HA 4.005 4.005 4.234 -0.229 RESID 140 (E): C 179.751 179.751 178.839 0.912 RESID 140 (E): CA 59.310 59.310 59.029 0.281 RESID 140 (E): CB 30.055 30.055 29.686 0.369 RESID 140 (E): H 7.868 7.868 7.870 -0.002 RESID 141 (L): N 119.968 119.968 118.813 1.155 RESID 141 (L): HA 4.016 4.016 3.919 0.097 RESID 141 (L): C 179.293 179.293 179.220 0.073 RESID 141 (L): CA 57.436 57.436 57.188 0.248 RESID 141 (L): CB 41.183 41.183 41.792 -0.609 RESID 141 (L): H 8.303 8.303 7.900 0.403 RESID 142 (L): N 115.040 115.040 114.489 0.551 RESID 142 (L): HA 4.384 4.384 4.333 0.051 RESID 142 (L): C 178.002 178.002 177.465 0.537 RESID 142 (L): CA 55.279 55.279 55.230 0.049 RESID 142 (L): CB 42.646 42.646 42.374 0.272 RESID 142 (L): H 8.230 8.230 8.132 0.098 RESID 143 (G): N 108.977 108.977 107.247 1.730 RESID 143 (G): C 175.216 175.216 174.824 0.392 RESID 143 (G): CA 46.741 46.741 45.718 1.023 RESID 143 (G): H 7.762 7.762 7.757 0.005 RESID 144 (L): N 119.660 119.660 120.415 -0.755 RESID 144 (L): HA 4.488 4.488 4.666 -0.178 RESID 144 (L): C 177.375 177.375 176.352 1.023 RESID 144 (L): CA 54.525 54.525 54.133 0.393 RESID 144 (L): CB 42.773 42.773 42.600 0.173 RESID 144 (L): H 8.241 8.241 8.277 -0.036 RESID 145 (E): N 119.959 119.959 119.470 0.489 RESID 145 (E): HA 4.241 4.241 4.305 -0.064 RESID 145 (E): C 177.075 177.075 177.182 -0.107 RESID 145 (E): CA 56.799 56.799 56.927 -0.128 RESID 145 (E): CB 30.168 30.168 30.348 -0.180 RESID 145 (E): H 8.410 8.410 7.850 0.560 RESID 146 (G): N 109.412 109.412 112.629 -3.217 RESID 146 (G): C 174.276 174.276 173.265 1.011 RESID 146 (G): CA 45.445 45.445 44.867 0.578 RESID 146 (G): H 8.422 8.422 8.678 -0.256 RESID 151 (H): HA 4.656 4.656 4.566 0.090 RESID 151 (H): C 173.990 173.990 173.959 0.031 RESID 151 (H): CA 56.044 56.044 56.294 -0.251 RESID 151 (H): CB 30.076 30.076 29.996 0.080 N HA C CA CB H RESID 3 (L): ----- -0.196 1.313 0.053 -2.644 ----- RESID 4 (R): -1.886 0.078 0.729 -1.195 0.586 -0.321 RESID 5 (S): 3.412 -0.183 -0.085 0.527 0.196 0.566 RESID 6 (G): -0.696 ----- -0.039 -0.734 ----- 0.153 RESID 7 (N): -3.333 0.009 0.598 0.734 0.118 0.200 RESID 8 (P): ----- -0.181 0.687 0.598 1.004 ----- RESID 9 (S): -6.715 -0.200 -0.490 -0.115 2.007 0.324 RESID 10 (A): -4.759 0.086 -0.901 -1.714 1.212 -0.709 RESID 11 (A): 0.591 0.361 1.400 -1.900 1.410 -0.848 RESID 12 (S): -0.468 -0.245 0.466 0.358 -1.118 -0.051 RESID 13 (F): -4.207 -0.075 0.902 0.516 -0.479 -0.161 RESID 14 (S): 2.853 0.229 -0.018 -0.339 -0.942 -0.407 RESID 15 (Y): -0.099 0.373 -0.782 -0.357 1.047 -0.595 RESID 16 (P): ----- -0.230 -0.369 -0.104 0.442 ----- RESID 17 (D): -4.780 0.667 1.822 -1.235 -0.828 -0.265 RESID 18 (I): -0.662 0.766 -1.330 -2.778 1.751 0.041 RESID 19 (N): 1.224 0.464 -0.332 -1.292 0.372 -0.244 RESID 20 (G): 1.329 ----- 1.040 0.952 ----- -0.079 RESID 21 (K): 3.863 -0.086 0.832 1.038 -0.927 1.121 RESID 22 (T): -2.338 -0.269 0.886 1.826 0.060 0.058 RESID 23 (V): 1.294 -0.311 -0.998 1.743 1.901 0.005 RESID 24 (S): -2.092 0.314 1.257 -1.921 0.314 -0.118 RESID 25 (L): 1.333 -0.079 0.991 0.470 -0.584 -0.916 RESID 26 (A): 1.479 -0.040 2.115 0.991 -0.101 -0.138 RESID 27 (D): -0.869 -0.021 -0.400 0.503 -0.139 0.086 RESID 28 (L): 1.924 -0.224 -0.772 -0.090 -1.760 0.170 RESID 29 (K): -2.110 0.339 0.525 -0.307 0.646 -0.557 RESID 30 (G): -1.676 ----- 0.414 -0.339 ----- 0.285 RESID 31 (K): -1.670 -0.409 -2.037 1.072 1.393 0.223 RESID 32 (Y): -5.835 -0.373 -0.221 0.519 0.721 -0.932 RESID 33 (I): -7.408 0.574 -0.510 0.258 2.699 0.122 RESID 34 (Y): -0.101 0.546 0.592 -0.573 0.445 -0.214 RESID 35 (I): -1.054 0.047 0.309 -0.055 1.076 0.745 RESID 36 (D): -3.399 -0.902 -0.514 -0.185 -4.153 0.090 RESID 37 (V): 5.080 0.156 -0.652 1.122 -0.334 0.593 RESID 38 (W): -3.673 0.002 -1.806 1.649 2.550 0.217 RESID 39 (A): -9.992 -0.419 1.715 1.278 0.994 -0.775 RESID 40 (T): -0.766 -0.194 0.810 0.912 0.742 0.828 RESID 41 (W): -4.050 -0.313 0.992 0.831 1.682 -0.484 RESID 42 (C): 4.301 -0.293 0.273 2.208 -1.457 -0.116 RESID 43 (G): 8.929 ----- ----- 1.749 ----- 0.643 RESID 44 (P): ----- 0.232 1.351 0.432 1.088 ----- RESID 45 (C): -1.516 0.082 2.342 1.817 0.886 -0.105 RESID 46 (R): 1.220 -0.185 2.750 2.319 0.040 0.219 RESID 47 (G): -2.972 ----- 0.171 0.354 ----- 0.170 RESID 48 (E): -4.487 0.088 -1.831 -1.049 1.738 -0.773 RESID 49 (L): -4.210 -0.063 0.714 -1.193 -0.762 -0.468 RESID 50 (P): ----- 0.093 1.633 0.513 -0.129 ----- RESID 51 (A): 1.091 -0.003 0.702 -0.240 0.060 -0.140 RESID 52 (L): 1.516 0.116 -0.328 0.178 0.275 0.000 RESID 53 (K): 1.681 0.011 0.254 0.212 0.519 0.281 RESID 54 (E): -2.667 -0.157 0.387 0.783 0.206 -0.133 RESID 55 (L): 0.597 0.388 0.033 0.515 1.729 0.088 RESID 56 (E): -1.148 -0.972 0.646 -0.455 -2.340 0.595 RESID 57 (E): -0.332 -0.005 1.307 0.652 0.099 -0.450 RESID 58 (K): 1.663 -0.095 0.725 0.878 0.070 0.781 RESID 59 (Y): -3.201 -0.222 0.149 0.528 -1.795 -0.011 RESID 60 (A): 3.927 0.157 1.705 0.597 0.488 -0.284 RESID 61 (G): -0.424 ----- 0.311 1.032 ----- 0.807 RESID 62 (K): -2.499 0.166 3.462 -0.400 0.264 0.255 RESID 63 (D): 1.640 -0.250 -0.710 0.735 -1.136 0.152 RESID 64 (I): 1.151 -0.118 1.662 -0.300 -0.022 1.141 RESID 65 (H): 5.829 -0.280 0.528 1.073 0.613 0.349 RESID 66 (F): 1.118 0.233 1.096 0.500 -0.042 -0.855 RESID 67 (V): 1.754 -0.337 -0.910 0.394 0.845 -0.506 RESID 68 (S): 1.995 -0.007 0.383 -0.100 -0.216 0.429 RESID 69 (L): 0.624 -1.088 -0.353 -0.453 -2.332 0.166 RESID 70 (S): -3.921 -0.208 1.422 -0.772 -0.390 -0.984 RESID 71 (C): -3.789 0.492 -0.356 -3.082 1.048 -0.369 RESID 72 (D): 0.687 -0.538 0.022 1.461 -0.280 1.167 RESID 73 (K): ----- -0.215 0.383 0.633 -0.548 ----- RESID 74 (N): -1.898 0.138 -0.960 -0.878 1.262 0.451 RESID 75 (K): 2.167 -0.269 0.266 0.015 0.800 0.376 RESID 76 (K): -2.155 -0.208 -0.029 -0.966 -0.384 -0.500 RESID 77 (A): -0.042 -0.082 1.449 0.296 -0.273 -0.889 RESID 78 (W): -1.422 -0.103 -1.099 2.477 -2.775 -1.238 RESID 79 (E): -0.260 -0.442 1.698 -0.555 1.255 -0.040 RESID 80 (N): -1.794 -0.157 -0.735 0.590 0.130 0.628 RESID 81 (M): -0.637 -0.008 0.191 1.298 -0.306 0.009 RESID 82 (V): -1.080 -0.253 1.539 0.570 0.776 0.218 RESID 83 (T): -5.488 0.009 0.894 -1.322 0.717 0.125 RESID 84 (K): 3.612 -0.072 0.429 1.657 0.140 0.956 RESID 85 (D): -0.584 0.099 -0.783 -0.405 -1.483 -0.016 RESID 86 (Q): 2.816 0.047 0.081 -0.226 0.089 -0.313 RESID 87 (L): -2.927 -0.078 1.812 0.208 0.579 0.268 RESID 88 (K): -1.375 0.208 0.855 -0.084 -0.434 0.344 RESID 89 (G): 1.627 ----- 0.298 0.795 ----- 0.391 RESID 90 (I): -0.377 0.171 1.001 2.659 1.475 0.874 RESID 91 (Q): 2.072 0.396 -0.003 1.230 -0.473 0.199 RESID 92 (L): -3.745 0.782 1.258 -1.143 -0.138 -0.139 RESID 93 (H): -1.794 -1.067 -0.185 1.860 -1.329 -1.070 RESID 94 (M): -5.065 -0.793 2.400 1.348 0.880 -0.592 RESID 95 (G): -10.207 ----- -0.013 1.327 ----- -3.167 RESID 96 (T): 0.126 0.350 0.812 -2.710 0.624 0.165 RESID 97 (D): 1.417 -0.090 1.635 1.206 3.689 -1.027 RESID 98 (R): 8.850 -0.059 -0.680 -0.924 1.533 1.505 RESID 99 (T): 0.406 -0.052 0.840 1.504 0.567 0.379 RESID 100 (F): 0.113 -0.045 0.422 0.375 1.398 0.002 RESID 101 (M): -4.298 0.032 1.315 -0.751 0.109 -0.347 RESID 102 (D): -1.511 0.126 1.378 -0.174 -1.081 0.715 RESID 103 (A): 1.338 -0.155 -0.462 0.697 -0.070 -0.043 RESID 104 (Y): -3.479 -0.092 -1.602 -0.777 -0.322 -0.686 RESID 105 (L): 3.816 0.034 -0.363 0.379 -1.108 0.093 RESID 106 (I): 3.754 -0.125 0.686 1.213 0.976 1.098 RESID 107 (N): 4.892 0.123 -2.146 -0.677 0.374 0.116 RESID 108 (G): -1.655 ----- -1.895 0.791 ----- -0.566 RESID 109 (I): -5.959 -0.117 -0.348 0.835 1.858 0.439 RESID 110 (P): ----- 0.357 -0.032 -0.336 3.974 ----- RESID 111 (R): 1.814 0.475 -3.086 0.610 0.181 -0.608 RESID 112 (F): 3.148 0.835 -0.331 -0.680 1.345 0.736 RESID 113 (I): 1.517 -0.487 -0.865 0.303 1.325 -0.168 RESID 114 (L): 1.030 0.719 0.566 -0.222 0.812 -0.196 RESID 115 (L): 2.882 0.334 0.923 -0.712 -1.760 0.691 RESID 116 (D): -1.872 0.558 -0.332 -1.567 -1.556 0.595 RESID 117 (R): -8.333 -0.175 -1.188 -1.140 0.558 -0.020 RESID 118 (D): 0.130 0.460 0.328 -1.507 1.464 0.337 RESID 119 (G): 1.995 ----- -0.697 0.874 ----- 0.121 RESID 120 (K): 0.334 -0.218 1.038 1.807 -0.525 0.956 RESID 121 (I): -6.794 -0.117 0.924 0.679 2.362 -0.484 RESID 122 (I): -1.959 0.134 0.275 1.360 0.437 0.396 RESID 123 (S): -4.450 -0.069 0.584 0.364 0.055 -0.330 RESID 124 (A): 3.938 0.203 -0.746 -0.861 -0.419 0.488 RESID 125 (N): 5.077 0.069 -0.759 1.271 -0.059 0.353 RESID 126 (M): 0.504 -0.320 -0.298 0.011 -3.807 -0.590 RESID 127 (T): -5.274 -0.105 0.939 1.447 -0.435 -0.512 RESID 128 (R): -6.981 0.041 0.998 -1.752 -0.208 1.084 RESID 129 (P): ----- -0.319 -0.862 1.037 -0.222 ----- RESID 130 (S): -0.061 -0.477 0.403 0.968 0.188 0.516 RESID 131 (D): 3.254 -0.101 1.766 -0.061 -0.089 -0.129 RESID 132 (P): ----- 0.279 -0.172 0.012 0.326 ----- RESID 133 (K): -0.294 -0.212 0.860 -0.967 0.092 0.369 RESID 134 (T): 4.954 -0.545 -1.999 0.665 -1.284 0.916 RESID 135 (A): -1.671 -0.175 -0.261 -0.011 -0.475 -0.629 RESID 136 (E): -1.904 -0.167 0.611 1.412 0.625 -0.976 RESID 137 (K): -0.715 0.151 0.507 -0.833 -1.207 0.388 RESID 138 (F): 0.784 0.114 0.324 -2.408 -1.421 0.583 RESID 139 (N): 0.954 -0.157 0.808 0.341 -0.985 0.541 RESID 140 (E): -0.745 -0.229 0.912 0.281 0.369 -0.002 RESID 141 (L): 1.155 0.097 0.073 0.248 -0.609 0.403 RESID 142 (L): 0.551 0.051 0.537 0.049 0.272 0.098 RESID 143 (G): 1.730 ----- 0.392 1.023 ----- 0.005 RESID 144 (L): -0.755 -0.178 1.023 0.393 0.173 -0.036 RESID 145 (E): 0.489 -0.064 -0.107 -0.128 -0.180 0.560 RESID 146 (G): -3.217 ----- 1.011 0.578 ----- -0.256 RESID 151 (H): ----- 0.090 0.031 -0.251 0.080 ----- DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 135 Average Difference: 0.528 +/- 3.323 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 158 Average Difference: -0.003 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 144 Average Difference: -0.292 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 146 Average Difference: -0.189 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 134 Average Difference: -0.137 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 135 Average Difference: -0.029 +/- 0.610 ppm