For BMRB entry 25350: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 125.992 0.325 RESID 2 (A): HA 4.294 4.294 4.549 -0.255 RESID 2 (A): C 177.285 177.285 176.561 0.724 RESID 2 (A): CA 52.361 52.361 52.318 0.043 RESID 2 (A): CB 19.135 19.135 18.287 0.848 RESID 2 (A): H 8.532 8.532 8.556 -0.024 RESID 3 (R): N 122.153 122.153 121.364 0.789 RESID 3 (R): HA 4.549 4.549 4.751 -0.202 RESID 3 (R): C 174.172 174.172 174.084 0.088 RESID 3 (R): CA 53.157 53.157 52.727 0.430 RESID 3 (R): CB 33.689 33.689 32.654 1.035 RESID 3 (R): H 8.365 8.365 7.748 0.617 RESID 4 (P): HA 4.421 4.421 4.497 -0.076 RESID 4 (P): C 176.611 176.611 175.746 0.865 RESID 4 (P): CA 62.896 62.896 63.182 -0.286 RESID 4 (P): CB 31.678 31.678 30.648 1.030 RESID 5 (I): N 121.708 121.708 121.359 0.349 RESID 5 (I): HA 4.132 4.132 4.535 -0.403 RESID 5 (I): C 176.192 176.192 174.272 1.920 RESID 5 (I): CA 61.082 61.082 60.467 0.615 RESID 5 (I): CB 38.567 38.567 40.964 -2.397 RESID 5 (I): H 8.299 8.299 7.906 0.393 RESID 6 (V): N 125.784 125.784 125.831 -0.047 RESID 6 (V): HA 4.143 4.143 4.430 -0.287 RESID 6 (V): C 175.804 175.804 174.985 0.819 RESID 6 (V): CA 62.102 62.102 61.476 0.626 RESID 6 (V): CB 32.651 32.651 34.792 -2.142 RESID 6 (V): H 8.276 8.276 8.135 0.141 RESID 7 (V): N 125.834 125.834 124.581 1.253 RESID 7 (V): HA 4.139 4.139 4.214 -0.075 RESID 7 (V): C 176.092 176.092 175.991 0.101 RESID 7 (V): CA 62.148 62.148 63.110 -0.962 RESID 7 (V): CB 32.425 32.425 32.101 0.324 RESID 7 (V): H 8.373 8.373 8.572 -0.199 RESID 8 (G): N 113.433 113.433 108.331 5.102 RESID 8 (G): C 170.954 170.954 172.753 -1.799 RESID 8 (G): CA 44.175 44.175 43.868 0.306 RESID 8 (G): H 8.329 8.329 7.716 0.613 RESID 9 (P): C 174.457 174.457 175.283 -0.826 RESID 9 (P): CA 61.279 61.279 61.841 -0.562 RESID 9 (P): CB 30.772 30.772 31.415 -0.643 RESID 10 (P): C 174.298 174.298 175.642 -1.344 RESID 10 (P): CA 61.352 61.352 61.576 -0.224 RESID 10 (P): CB 30.301 30.301 31.080 -0.779 RESID 11 (P): C 174.799 174.799 175.751 -0.952 RESID 11 (P): CA 61.382 61.382 61.719 -0.337 RESID 11 (P): CB 30.856 30.856 31.106 -0.250 RESID 12 (P): HA 4.420 4.420 4.447 -0.027 RESID 12 (P): C 177.050 177.050 176.756 0.294 RESID 12 (P): CA 62.755 62.755 62.944 -0.189 RESID 12 (P): CB 31.867 31.867 32.281 -0.414 RESID 13 (L): N 122.277 122.277 117.989 4.288 RESID 13 (L): HA 4.318 4.318 4.139 0.179 RESID 13 (L): C 177.667 177.667 176.356 1.311 RESID 13 (L): CA 55.337 55.337 54.764 0.573 RESID 13 (L): CB 42.132 42.132 41.468 0.664 RESID 13 (L): H 8.390 8.390 8.177 0.213 RESID 14 (S): N 116.217 116.217 117.700 -1.483 RESID 14 (S): HA 4.429 4.429 4.623 -0.194 RESID 14 (S): C 175.007 175.007 175.320 -0.313 RESID 14 (S): CA 58.305 58.305 58.454 -0.149 RESID 14 (S): CB 63.438 63.438 63.752 -0.314 RESID 14 (S): H 8.314 8.314 8.387 -0.073 RESID 15 (G): N 110.768 110.768 111.153 -0.385 RESID 15 (G): C 174.457 174.457 174.755 -0.298 RESID 15 (G): CA 45.504 45.504 44.806 0.698 RESID 15 (G): H 8.436 8.436 8.328 0.108 RESID 16 (G): N 108.501 108.501 106.423 2.078 RESID 16 (G): C 173.717 173.717 173.506 0.211 RESID 16 (G): CA 44.746 44.746 45.742 -0.996 RESID 16 (G): H 8.237 8.237 8.726 -0.489 RESID 17 (L): N 122.717 122.717 115.262 7.455 RESID 17 (L): HA 4.572 4.572 4.930 -0.358 RESID 17 (L): C 175.465 175.465 173.725 1.740 RESID 17 (L): CA 53.334 53.334 51.159 2.175 RESID 17 (L): CB 41.527 41.527 43.850 -2.323 RESID 17 (L): H 8.180 8.180 7.473 0.707 RESID 18 (P): HA 4.425 4.425 4.582 -0.157 RESID 18 (P): C 177.505 177.505 175.987 1.518 RESID 18 (P): CA 63.535 63.535 62.775 0.760 RESID 18 (P): CB 31.827 31.827 32.468 -0.641 RESID 19 (G): N 109.845 109.845 108.224 1.621 RESID 19 (G): C 174.710 174.710 173.216 1.494 RESID 19 (G): CA 45.378 45.378 45.629 -0.251 RESID 19 (G): H 8.614 8.614 8.010 0.604 RESID 20 (T): N 112.697 112.697 110.412 2.285 RESID 20 (T): HA 4.362 4.362 4.680 -0.318 RESID 20 (T): C 174.913 174.913 175.216 -0.303 RESID 20 (T): CA 61.852 61.852 61.255 0.597 RESID 20 (T): CB 69.803 69.803 69.075 0.728 RESID 20 (T): H 8.011 8.011 8.177 -0.166 RESID 21 (E): N 123.233 123.233 120.973 2.260 RESID 21 (E): HA 4.282 4.282 4.207 0.075 RESID 21 (E): C 176.296 176.296 176.021 0.275 RESID 21 (E): CA 56.965 56.965 58.151 -1.186 RESID 21 (E): CB 29.941 29.941 29.992 -0.052 RESID 21 (E): H 8.735 8.735 8.480 0.255 RESID 22 (N): N 119.605 119.605 114.599 5.006 RESID 22 (N): HA 4.735 4.735 4.948 -0.213 RESID 22 (N): C 175.406 175.406 175.104 0.302 RESID 22 (N): CA 53.283 53.283 52.387 0.896 RESID 22 (N): CB 38.855 38.855 40.499 -1.644 RESID 22 (N): H 8.511 8.511 7.928 0.584 RESID 23 (S): N 116.810 116.810 114.001 2.809 RESID 23 (S): HA 4.411 4.411 4.227 0.184 RESID 23 (S): C 174.597 174.597 173.400 1.197 RESID 23 (S): CA 58.700 58.700 59.722 -1.022 RESID 23 (S): CB 63.811 63.811 63.427 0.384 RESID 23 (S): H 8.335 8.335 8.588 -0.253 RESID 24 (D): N 122.299 122.299 119.321 2.978 RESID 24 (D): HA 4.574 4.574 4.759 -0.185 RESID 24 (D): C 176.498 176.498 175.292 1.206 RESID 24 (D): CA 54.905 54.905 53.130 1.774 RESID 24 (D): CB 40.902 40.902 41.715 -0.813 RESID 24 (D): H 8.456 8.456 7.764 0.692 RESID 25 (Q): N 120.032 120.032 122.850 -2.818 RESID 25 (Q): HA 4.237 4.237 4.196 0.041 RESID 25 (Q): C 176.011 176.011 176.801 -0.790 RESID 25 (Q): CA 56.173 56.173 57.240 -1.067 RESID 25 (Q): CB 29.127 29.127 29.331 -0.204 RESID 25 (Q): H 8.188 8.188 8.659 -0.471 RESID 26 (A): N 124.260 124.260 119.982 4.278 RESID 26 (A): HA 4.266 4.266 4.032 0.234 RESID 26 (A): C 178.001 178.001 176.423 1.578 RESID 26 (A): CA 52.623 52.623 53.132 -0.509 RESID 26 (A): CB 18.752 18.752 18.226 0.526 RESID 26 (A): H 8.242 8.242 8.069 0.173 RESID 27 (R): N 120.165 120.165 116.961 3.204 RESID 27 (R): HA 4.293 4.293 4.466 -0.173 RESID 27 (R): C 176.263 176.263 174.428 1.835 RESID 27 (R): CA 56.166 56.166 55.771 0.395 RESID 27 (R): CB 30.610 30.610 33.275 -2.664 RESID 27 (R): H 8.206 8.206 7.877 0.329 RESID 28 (D): N 120.786 120.786 123.672 -2.886 RESID 28 (D): HA 4.578 4.578 4.643 -0.065 RESID 28 (D): C 176.867 176.867 176.554 0.313 RESID 28 (D): CA 54.304 54.304 53.801 0.503 RESID 28 (D): CB 40.980 40.980 41.648 -0.667 RESID 28 (D): H 8.318 8.318 8.496 -0.178 RESID 29 (G): N 109.645 109.645 107.428 2.217 RESID 29 (G): C 174.550 174.550 173.711 0.839 RESID 29 (G): CA 45.371 45.371 44.924 0.447 RESID 29 (G): H 8.381 8.381 8.180 0.201 RESID 30 (T): N 113.478 113.478 113.698 -0.220 RESID 30 (T): HA 4.279 4.279 4.504 -0.225 RESID 30 (T): C 174.550 174.550 172.635 1.915 RESID 30 (T): CA 62.197 62.197 61.774 0.423 RESID 30 (T): CB 69.834 69.834 69.912 -0.077 RESID 30 (T): H 8.118 8.118 7.535 0.583 RESID 31 (L): N 125.438 125.438 125.750 -0.312 RESID 31 (L): HA 4.605 4.605 4.733 -0.128 RESID 31 (L): C 175.354 175.354 174.688 0.666 RESID 31 (L): CA 52.903 52.903 52.984 -0.081 RESID 31 (L): CB 41.753 41.753 42.663 -0.910 RESID 31 (L): H 8.164 8.164 8.461 -0.297 RESID 32 (P): HA 4.355 4.355 4.588 -0.233 RESID 32 (P): C 176.448 176.448 176.070 0.378 RESID 32 (P): CA 63.183 63.183 62.594 0.589 RESID 32 (P): CB 31.672 31.672 32.535 -0.863 RESID 33 (Y): N 119.769 119.769 125.640 -5.871 RESID 33 (Y): HA 4.558 4.558 4.254 0.304 RESID 33 (Y): C 175.914 175.914 176.092 -0.178 RESID 33 (Y): CA 57.839 57.839 59.212 -1.373 RESID 33 (Y): CB 38.335 38.335 38.405 -0.070 RESID 33 (Y): H 8.099 8.099 8.866 -0.767 RESID 34 (T): N 115.311 115.311 105.512 9.799 RESID 34 (T): HA 4.258 4.258 4.305 -0.047 RESID 34 (T): C 174.362 174.362 174.484 -0.122 RESID 34 (T): CA 61.462 61.462 61.400 0.062 RESID 34 (T): CB 70.050 70.050 69.576 0.474 RESID 34 (T): H 7.839 7.839 7.659 0.180 RESID 35 (K): N 122.839 122.839 122.201 0.638 RESID 35 (K): HA 4.192 4.192 3.882 0.310 RESID 35 (K): CA 56.453 56.453 58.632 -2.179 RESID 35 (K): CB 32.750 32.750 31.510 1.240 RESID 35 (K): H 8.205 8.205 8.063 0.142 RESID 36 (D): HA 4.455 4.455 4.770 -0.315 RESID 36 (D): C 178.037 178.037 177.618 0.419 RESID 36 (D): CA 57.893 57.893 54.660 3.233 RESID 36 (D): CB 42.373 42.373 40.593 1.780 RESID 36 (D): H 7.999 7.999 8.455 -0.456 RESID 37 (R): N 118.703 118.703 121.323 -2.620 RESID 37 (R): HA 3.801 3.801 3.959 -0.158 RESID 37 (R): C 178.008 178.008 177.404 0.604 RESID 37 (R): CA 60.013 60.013 59.321 0.692 RESID 37 (R): CB 30.442 30.442 29.823 0.619 RESID 37 (R): H 8.917 8.917 7.740 1.177 RESID 38 (F): N 117.884 117.884 114.547 3.337 RESID 38 (F): HA 4.103 4.103 4.215 -0.112 RESID 38 (F): C 178.384 178.384 176.486 1.898 RESID 38 (F): CA 61.864 61.864 58.786 3.078 RESID 38 (F): CB 39.203 39.203 37.992 1.211 RESID 38 (F): H 7.572 7.572 7.241 0.331 RESID 39 (Y): N 117.866 117.866 114.244 3.622 RESID 39 (Y): HA 4.490 4.490 4.653 -0.163 RESID 39 (Y): C 179.544 179.544 176.002 3.542 RESID 39 (Y): CA 57.673 57.673 58.026 -0.353 RESID 39 (Y): CB 40.834 40.834 38.378 2.456 RESID 39 (Y): H 7.776 7.776 7.563 0.213 RESID 40 (L): N 119.124 119.124 120.389 -1.265 RESID 40 (L): HA 4.078 4.078 4.488 -0.410 RESID 40 (L): CA 58.104 58.104 55.944 2.160 RESID 40 (L): CB 40.334 40.334 43.784 -3.450 RESID 40 (L): H 8.987 8.987 7.470 1.517 RESID 41 (Q): C 173.826 173.826 173.664 0.162 RESID 41 (Q): CA 53.329 53.329 52.728 0.601 RESID 41 (Q): CB 29.121 29.121 30.842 -1.721 RESID 42 (P): HA 4.591 4.591 4.407 0.184 RESID 42 (P): C 176.576 176.576 175.936 0.640 RESID 42 (P): CA 63.414 63.414 62.839 0.575 RESID 42 (P): CB 32.219 32.219 32.437 -0.218 RESID 43 (L): N 123.140 123.140 121.229 1.911 RESID 43 (L): HA 4.950 4.950 4.702 0.248 RESID 43 (L): C 174.668 174.668 176.032 -1.364 RESID 43 (L): CA 51.693 51.693 52.738 -1.045 RESID 43 (L): CB 44.496 44.496 41.057 3.439 RESID 43 (L): H 8.436 8.436 8.367 0.069 RESID 44 (P): C 175.261 175.261 176.257 -0.996 RESID 44 (P): CA 61.348 61.348 61.209 0.140 RESID 44 (P): CB 30.811 30.811 31.784 -0.973 RESID 45 (P): HA 3.991 3.991 4.320 -0.329 RESID 45 (P): C 178.342 178.342 178.203 0.139 RESID 45 (P): CA 66.710 66.710 65.070 1.640 RESID 45 (P): CB 32.245 32.245 31.625 0.620 RESID 46 (T): N 113.415 113.415 111.817 1.598 RESID 46 (T): HA 3.987 3.987 4.095 -0.108 RESID 46 (T): C 176.671 176.671 176.588 0.083 RESID 46 (T): CA 66.476 66.476 65.606 0.870 RESID 46 (T): CB 67.881 67.881 68.166 -0.285 RESID 46 (T): H 8.726 8.726 8.186 0.540 RESID 47 (E): N 122.656 122.656 121.885 0.771 RESID 47 (E): HA 4.151 4.151 4.222 -0.071 RESID 47 (E): C 179.288 179.288 177.834 1.454 RESID 47 (E): CA 59.399 59.399 57.995 1.404 RESID 47 (E): CB 30.240 30.240 29.023 1.217 RESID 47 (E): H 7.788 7.788 7.837 -0.049 RESID 48 (A): N 125.745 125.745 121.989 3.756 RESID 48 (A): HA 3.988 3.988 4.136 -0.148 RESID 48 (A): C 179.169 179.169 178.793 0.376 RESID 48 (A): CA 55.177 55.177 54.705 0.472 RESID 48 (A): CB 18.095 18.095 18.316 -0.221 RESID 48 (A): H 9.216 9.216 7.680 1.536 RESID 49 (A): N 118.860 118.860 120.243 -1.383 RESID 49 (A): HA 3.861 3.861 4.082 -0.221 RESID 49 (A): C 178.795 178.795 179.743 -0.948 RESID 49 (A): CA 55.351 55.351 54.996 0.355 RESID 49 (A): CB 17.829 17.829 18.327 -0.498 RESID 49 (A): H 7.876 7.876 7.694 0.182 RESID 50 (Q): N 114.588 114.588 118.348 -3.760 RESID 50 (Q): HA 4.083 4.083 4.113 -0.030 RESID 50 (Q): C 178.779 178.779 178.996 -0.217 RESID 50 (Q): CA 58.164 58.164 59.120 -0.956 RESID 50 (Q): CB 27.727 27.727 28.416 -0.689 RESID 50 (Q): H 7.077 7.077 7.731 -0.654 RESID 51 (R): N 122.658 122.658 119.135 3.523 RESID 51 (R): HA 4.130 4.130 4.222 -0.092 RESID 51 (R): C 178.701 178.701 178.732 -0.031 RESID 51 (R): CA 60.411 60.411 59.689 0.722 RESID 51 (R): CB 29.239 29.239 30.215 -0.976 RESID 51 (R): H 8.050 8.050 7.824 0.226 RESID 52 (A): N 122.617 122.617 122.922 -0.305 RESID 52 (A): HA 4.198 4.198 4.402 -0.204 RESID 52 (A): C 179.455 179.455 179.375 0.080 RESID 52 (A): CA 54.248 54.248 55.107 -0.859 RESID 52 (A): CB 17.359 17.359 18.759 -1.400 RESID 52 (A): H 8.776 8.776 8.432 0.344 RESID 53 (K): N 115.660 115.660 116.707 -1.047 RESID 53 (K): HA 3.809 3.809 4.116 -0.307 RESID 53 (K): C 179.741 179.741 178.689 1.052 RESID 53 (K): CA 60.418 60.418 59.116 1.302 RESID 53 (K): CB 32.119 32.119 32.233 -0.114 RESID 53 (K): H 7.559 7.559 7.892 -0.333 RESID 54 (V): N 121.965 121.965 121.282 0.683 RESID 54 (V): HA 3.742 3.742 3.783 -0.041 RESID 54 (V): C 179.383 179.383 177.922 1.461 RESID 54 (V): CA 66.732 66.732 65.738 0.994 RESID 54 (V): CB 31.122 31.122 31.362 -0.240 RESID 54 (V): H 7.532 7.532 7.561 -0.029 RESID 55 (S): N 118.423 118.423 115.321 3.102 RESID 55 (S): HA 4.189 4.189 4.142 0.047 RESID 55 (S): C 176.311 176.311 176.735 -0.424 RESID 55 (S): CA 62.031 62.031 61.660 0.371 RESID 55 (S): CB 62.481 62.481 63.150 -0.669 RESID 55 (S): H 8.796 8.796 8.248 0.548 RESID 56 (A): N 121.540 121.540 124.161 -2.621 RESID 56 (A): HA 3.988 3.988 4.193 -0.205 RESID 56 (A): C 178.860 178.860 179.995 -1.135 RESID 56 (A): CA 55.387 55.387 54.899 0.488 RESID 56 (A): CB 17.976 17.976 18.182 -0.206 RESID 56 (A): H 8.946 8.946 8.275 0.671 RESID 57 (S): N 113.374 113.374 113.155 0.219 RESID 57 (S): HA 4.383 4.383 4.252 0.131 RESID 57 (S): C 177.322 177.322 176.179 1.143 RESID 57 (S): CA 62.036 62.036 60.915 1.121 RESID 57 (S): CB 62.812 62.812 62.614 0.198 RESID 57 (S): H 7.914 7.914 7.636 0.278 RESID 58 (E): N 121.798 121.798 120.155 1.643 RESID 58 (E): HA 4.157 4.157 4.113 0.044 RESID 58 (E): C 180.669 180.669 178.509 2.160 RESID 58 (E): CA 59.268 59.268 58.769 0.499 RESID 58 (E): CB 32.639 32.639 29.197 3.442 RESID 58 (E): H 8.141 8.141 7.701 0.440 RESID 59 (I): N 122.257 122.257 118.903 3.354 RESID 59 (I): HA 3.788 3.788 3.933 -0.145 RESID 59 (I): C 177.566 177.566 177.797 -0.231 RESID 59 (I): CA 65.564 65.564 63.671 1.893 RESID 59 (I): CB 36.539 36.539 38.208 -1.669 RESID 59 (I): H 8.048 8.048 7.460 0.588 RESID 60 (L): N 117.387 117.387 119.244 -1.857 RESID 60 (L): HA 4.182 4.182 4.212 -0.030 RESID 60 (L): C 180.571 180.571 178.130 2.441 RESID 60 (L): CA 57.879 57.879 56.945 0.934 RESID 60 (L): CB 40.654 40.654 41.199 -0.545 RESID 60 (L): H 7.680 7.680 7.346 0.334 RESID 61 (N): N 115.815 115.815 116.639 -0.824 RESID 61 (N): HA 4.878 4.878 4.689 0.189 RESID 61 (N): C 176.499 176.499 176.749 -0.250 RESID 61 (N): CA 54.041 54.041 53.773 0.268 RESID 61 (N): CB 38.248 38.248 38.041 0.207 RESID 61 (N): H 7.649 7.649 7.535 0.114 RESID 62 (V): N 113.212 113.212 121.123 -7.911 RESID 62 (V): HA 4.478 4.478 3.713 0.765 RESID 62 (V): C 177.001 177.001 177.412 -0.411 RESID 62 (V): CA 63.379 63.379 65.574 -2.195 RESID 62 (V): CB 31.839 31.839 31.538 0.301 RESID 62 (V): H 8.077 8.077 7.596 0.481 RESID 63 (K): N 122.802 122.802 120.530 2.272 RESID 63 (K): HA 3.284 3.284 3.613 -0.329 RESID 63 (K): C 177.215 177.215 178.236 -1.021 RESID 63 (K): CA 58.637 58.637 58.817 -0.180 RESID 63 (K): CB 31.376 31.376 31.489 -0.113 RESID 63 (K): H 7.065 7.065 7.582 -0.517 RESID 64 (Q): N 115.109 115.109 116.502 -1.393 RESID 64 (Q): HA 4.067 4.067 4.048 0.019 RESID 64 (Q): C 177.275 177.275 178.416 -1.141 RESID 64 (Q): CA 58.142 58.142 57.227 0.915 RESID 64 (Q): CB 27.096 27.096 28.144 -1.048 RESID 64 (Q): H 7.633 7.633 7.762 -0.129 RESID 65 (F): N 117.172 117.172 120.349 -3.177 RESID 65 (F): HA 4.327 4.327 4.243 0.084 RESID 65 (F): C 177.929 177.929 176.118 1.811 RESID 65 (F): CA 58.959 58.959 60.477 -1.518 RESID 65 (F): CB 39.117 39.117 38.708 0.409 RESID 65 (F): H 7.171 7.171 8.261 -1.090 RESID 66 (I): N 120.163 120.163 119.708 0.455 RESID 66 (I): HA 3.263 3.263 2.463 0.800 RESID 66 (I): C 174.811 174.811 177.098 -2.287 RESID 66 (I): CA 65.540 65.540 63.801 1.739 RESID 66 (I): CB 37.624 37.624 37.104 0.520 RESID 66 (I): H 7.381 7.381 7.154 0.227 RESID 67 (D): N 112.431 112.431 119.527 -7.096 RESID 67 (D): HA 4.223 4.223 4.187 0.036 RESID 67 (D): C 177.672 177.672 177.278 0.394 RESID 67 (D): CA 57.242 57.242 56.646 0.596 RESID 67 (D): CB 39.807 39.807 40.932 -1.125 RESID 67 (D): H 7.014 7.014 7.422 -0.408 RESID 68 (R): N 113.824 113.824 116.648 -2.824 RESID 68 (R): HA 4.257 4.257 4.071 0.186 RESID 68 (R): C 174.692 174.692 176.039 -1.347 RESID 68 (R): CA 55.374 55.374 56.162 -0.788 RESID 68 (R): CB 31.191 31.191 30.581 0.610 RESID 68 (R): H 6.901 6.901 7.328 -0.427 RESID 69 (K): N 118.878 118.878 115.226 3.652 RESID 69 (K): HA 4.238 4.238 2.721 1.517 RESID 69 (K): C 174.137 174.137 175.094 -0.957 RESID 69 (K): CA 56.617 56.617 56.291 0.326 RESID 69 (K): CB 28.499 28.499 29.107 -0.608 RESID 69 (K): H 7.576 7.576 7.218 0.358 RESID 70 (A): N 122.931 122.931 120.976 1.955 RESID 70 (A): HA 4.576 4.576 4.275 0.301 RESID 70 (A): C 177.429 177.429 177.663 -0.234 RESID 70 (A): CA 48.979 48.979 50.898 -1.919 RESID 70 (A): CB 17.116 17.116 17.111 0.004 RESID 70 (A): H 8.021 8.021 7.463 0.558 RESID 71 (W): N 119.538 119.538 121.997 -2.459 RESID 71 (W): HA 4.464 4.464 4.528 -0.064 RESID 71 (W): C 175.088 175.088 176.471 -1.383 RESID 71 (W): CA 61.247 61.247 61.045 0.202 RESID 71 (W): CB 27.683 27.683 27.413 0.270 RESID 71 (W): H 7.039 7.039 7.360 -0.321 RESID 72 (P): C 179.767 179.767 177.013 2.754 RESID 72 (P): CA 65.943 65.943 64.086 1.857 RESID 72 (P): CB 29.987 29.987 31.311 -1.324 RESID 74 (L): HA 3.888 3.888 3.808 0.080 RESID 74 (L): CA 53.960 53.960 57.755 -3.795 RESID 74 (L): CB 42.570 42.570 41.487 1.083 RESID 74 (L): H 7.243 7.243 7.940 -0.697 RESID 75 (Q): N 112.641 112.641 116.094 -3.453 RESID 75 (Q): HA 3.960 3.960 3.988 -0.028 RESID 75 (Q): C 177.566 177.566 177.095 0.471 RESID 75 (Q): CA 62.216 62.216 58.230 3.986 RESID 75 (Q): H 7.778 7.778 8.075 -0.297 RESID 76 (N): N 122.906 122.906 117.442 5.464 RESID 76 (N): HA 4.476 4.476 4.674 -0.198 RESID 76 (N): C 179.848 179.848 177.057 2.791 RESID 76 (N): CA 58.720 58.720 55.044 3.675 RESID 76 (N): CB 36.814 36.814 39.676 -2.862 RESID 76 (N): H 7.840 7.840 7.636 0.204 RESID 77 (D): N 122.220 122.220 121.435 0.785 RESID 77 (D): HA 4.456 4.456 4.354 0.102 RESID 77 (D): C 178.326 178.326 178.595 -0.269 RESID 77 (D): CA 58.238 58.238 57.266 0.972 RESID 77 (D): CB 41.976 41.976 41.002 0.974 RESID 77 (D): H 8.751 8.751 8.401 0.350 RESID 78 (L): N 117.943 117.943 119.234 -1.291 RESID 78 (L): HA 4.011 4.011 3.990 0.021 RESID 78 (L): C 178.037 178.037 178.406 -0.369 RESID 78 (L): CA 58.337 58.337 57.949 0.388 RESID 78 (L): CB 43.220 43.220 41.841 1.379 RESID 78 (L): H 8.679 8.679 8.125 0.554 RESID 79 (R): N 115.864 115.864 118.809 -2.945 RESID 79 (R): HA 3.986 3.986 3.995 -0.009 RESID 79 (R): C 179.640 179.640 178.758 0.882 RESID 79 (R): CA 59.449 59.449 59.145 0.304 RESID 79 (R): CB 30.038 30.038 29.823 0.215 RESID 79 (R): H 8.019 8.019 7.514 0.505 RESID 80 (L): N 120.372 120.372 120.850 -0.478 RESID 80 (L): HA 3.921 3.921 4.093 -0.172 RESID 80 (L): C 178.661 178.661 178.763 -0.102 RESID 80 (L): CA 57.886 57.886 58.343 -0.457 RESID 80 (L): CB 42.408 42.408 41.481 0.927 RESID 80 (L): H 7.417 7.417 7.824 -0.407 RESID 81 (R): N 114.977 114.977 118.509 -3.532 RESID 81 (R): HA 3.915 3.915 4.031 -0.116 RESID 81 (R): C 179.411 179.411 178.505 0.906 RESID 81 (R): CA 57.912 57.912 58.117 -0.205 RESID 81 (R): CB 29.374 29.374 29.042 0.332 RESID 81 (R): H 8.397 8.397 7.606 0.791 RESID 82 (A): N 119.805 119.805 122.285 -2.480 RESID 82 (A): HA 4.181 4.181 3.916 0.265 RESID 82 (A): C 179.414 179.414 180.026 -0.612 RESID 82 (A): CA 55.488 55.488 55.013 0.475 RESID 82 (A): CB 18.698 18.698 17.690 1.008 RESID 82 (A): H 9.140 9.140 8.438 0.702 RESID 83 (S): N 114.702 114.702 115.762 -1.060 RESID 83 (S): HA 4.253 4.253 3.965 0.288 RESID 83 (S): C 179.787 179.787 175.950 3.837 RESID 83 (S): CA 61.927 61.927 62.266 -0.339 RESID 83 (S): CB 62.704 62.704 63.006 -0.302 RESID 83 (S): H 7.751 7.751 7.988 -0.237 RESID 84 (Y): N 113.337 113.337 122.900 -9.563 RESID 84 (Y): HA 3.286 3.286 4.239 -0.953 RESID 84 (Y): C 175.253 175.253 177.329 -2.076 RESID 84 (Y): CA 59.142 59.142 61.708 -2.566 RESID 84 (Y): CB 42.023 42.023 38.615 3.408 RESID 84 (Y): H 7.045 7.045 7.788 -0.743 RESID 85 (L): N 121.592 121.592 120.977 0.615 RESID 85 (L): HA 3.793 3.793 4.253 -0.460 RESID 85 (L): C 177.337 177.337 178.743 -1.406 RESID 85 (L): CA 59.137 59.137 57.442 1.695 RESID 85 (L): CB 41.724 41.724 41.781 -0.057 RESID 85 (L): H 7.817 7.817 8.482 -0.665 RESID 86 (R): N 115.275 115.275 119.186 -3.911 RESID 86 (R): HA 3.836 3.836 3.888 -0.052 RESID 86 (R): C 178.060 178.060 178.464 -0.404 RESID 86 (R): CA 60.211 60.211 59.046 1.165 RESID 86 (R): CB 30.005 30.005 29.609 0.396 RESID 86 (R): H 8.091 8.091 8.375 -0.284 RESID 87 (Y): N 115.945 115.945 118.019 -2.074 RESID 87 (Y): HA 4.340 4.340 4.211 0.129 RESID 87 (Y): C 177.599 177.599 178.664 -1.065 RESID 87 (Y): CA 56.443 56.443 59.771 -3.328 RESID 87 (Y): CB 38.864 38.864 37.333 1.531 RESID 87 (Y): H 8.164 8.164 7.799 0.365 RESID 88 (D): N 120.649 120.649 120.062 0.587 RESID 88 (D): HA 4.440 4.440 4.411 0.029 RESID 88 (D): C 178.265 178.265 178.760 -0.495 RESID 88 (D): CA 57.924 57.924 57.338 0.586 RESID 88 (D): CB 42.144 42.144 40.649 1.495 RESID 88 (D): H 8.021 8.021 7.894 0.127 RESID 89 (L): N 118.115 118.115 120.530 -2.415 RESID 89 (L): HA 4.003 4.003 4.055 -0.052 RESID 89 (L): C 178.075 178.075 178.582 -0.507 RESID 89 (L): CA 58.794 58.794 57.496 1.298 RESID 89 (L): CB 42.181 42.181 41.286 0.895 RESID 89 (L): H 8.665 8.665 8.649 0.016 RESID 90 (K): N 115.802 115.802 119.111 -3.309 RESID 90 (K): HA 3.980 3.980 4.034 -0.054 RESID 90 (K): C 179.669 179.669 178.570 1.099 RESID 90 (K): CA 60.118 60.118 59.184 0.934 RESID 90 (K): CB 31.763 31.763 32.037 -0.274 RESID 90 (K): H 8.002 8.002 8.188 -0.186 RESID 91 (T): N 117.273 117.273 114.812 2.461 RESID 91 (T): HA 3.838 3.838 4.151 -0.313 RESID 91 (T): C 179.536 179.536 177.059 2.477 RESID 91 (T): CA 66.719 66.719 65.783 0.936 RESID 91 (T): CB 68.426 68.426 68.758 -0.332 RESID 91 (T): H 7.365 7.365 7.260 0.105 RESID 92 (V): N 118.866 118.866 123.053 -4.187 RESID 92 (V): HA 3.419 3.419 3.882 -0.463 RESID 92 (V): C 178.807 178.807 178.599 0.208 RESID 92 (V): CA 67.210 67.210 66.414 0.796 RESID 92 (V): CB 32.308 32.308 31.829 0.479 RESID 92 (V): H 7.964 7.964 8.209 -0.245 RESID 93 (I): N 118.869 118.869 115.212 3.657 RESID 93 (I): HA 3.378 3.378 3.888 -0.510 RESID 93 (I): C 178.037 178.037 177.459 0.578 RESID 93 (I): CA 66.531 66.531 64.104 2.427 RESID 93 (I): CB 38.361 38.361 37.230 1.131 RESID 93 (I): H 8.976 8.976 8.173 0.803 RESID 94 (S): N 112.225 112.225 116.283 -4.058 RESID 94 (S): HA 4.195 4.195 4.261 -0.066 RESID 94 (S): C 174.264 174.264 175.343 -1.079 RESID 94 (S): CA 61.516 61.516 59.831 1.685 RESID 94 (S): CB 62.949 62.949 62.867 0.082 RESID 94 (S): H 7.757 7.757 7.677 0.080 RESID 95 (A): N 121.015 121.015 122.413 -1.398 RESID 95 (A): HA 4.556 4.556 4.328 0.228 RESID 95 (A): C 177.789 177.789 177.371 0.418 RESID 95 (A): CA 51.612 51.612 53.033 -1.421 RESID 95 (A): CB 19.864 19.864 19.430 0.434 RESID 95 (A): H 7.159 7.159 7.467 -0.308 RESID 96 (K): N 120.570 120.570 118.484 2.086 RESID 96 (K): HA 3.883 3.883 4.787 -0.904 RESID 96 (K): C 174.077 174.077 173.613 0.464 RESID 96 (K): CA 53.400 53.400 53.050 0.350 RESID 96 (K): CB 32.224 32.224 33.793 -1.569 RESID 96 (K): H 7.439 7.439 7.394 0.045 RESID 97 (P): HA 4.548 4.548 4.450 0.098 RESID 97 (P): C 177.275 177.275 177.337 -0.062 RESID 97 (P): CA 62.529 62.529 62.795 -0.266 RESID 97 (P): CB 32.498 32.498 32.797 -0.299 RESID 98 (K): N 120.567 120.567 121.928 -1.361 RESID 98 (K): HA 3.842 3.842 4.002 -0.160 RESID 98 (K): C 178.098 178.098 178.696 -0.598 RESID 98 (K): CA 60.907 60.907 59.096 1.811 RESID 98 (K): CB 32.911 32.911 31.998 0.913 RESID 98 (K): H 8.627 8.627 8.668 -0.041 RESID 99 (D): N 117.836 117.836 119.328 -1.492 RESID 99 (D): HA 4.491 4.491 4.457 0.034 RESID 99 (D): C 178.051 178.051 178.956 -0.905 RESID 99 (D): CA 57.211 57.211 56.927 0.284 RESID 99 (D): CB 39.740 39.740 40.708 -0.968 RESID 99 (D): H 8.946 8.946 8.225 0.721 RESID 100 (E): N 120.622 120.622 119.658 0.964 RESID 100 (E): HA 4.331 4.331 4.060 0.271 RESID 100 (E): C 178.194 178.194 178.858 -0.664 RESID 100 (E): CA 57.991 57.991 58.978 -0.987 RESID 100 (E): CB 31.097 31.097 29.447 1.650 RESID 100 (E): H 7.844 7.844 8.494 -0.650 RESID 101 (K): N 120.722 120.722 118.583 2.139 RESID 101 (K): HA 3.845 3.845 4.160 -0.315 RESID 101 (K): C 178.250 178.250 177.979 0.271 RESID 101 (K): CA 60.617 60.617 56.932 3.685 RESID 101 (K): CB 32.857 32.857 32.174 0.683 RESID 101 (K): H 8.340 8.340 7.717 0.623 RESID 102 (K): N 117.984 117.984 119.870 -1.886 RESID 102 (K): HA 4.118 4.118 3.951 0.167 RESID 102 (K): C 179.027 179.027 178.448 0.579 RESID 102 (K): CA 59.678 59.678 59.391 0.287 RESID 102 (K): CB 32.471 32.471 31.806 0.665 RESID 102 (K): H 7.837 7.837 7.517 0.320 RESID 103 (S): N 113.241 113.241 114.445 -1.204 RESID 103 (S): HA 4.307 4.307 4.188 0.119 RESID 103 (S): C 177.670 177.670 176.629 1.041 RESID 103 (S): CA 61.695 61.695 61.421 0.274 RESID 103 (S): CB 62.531 62.531 62.870 -0.339 RESID 103 (S): H 7.995 7.995 7.719 0.276 RESID 104 (L): N 121.281 121.281 121.533 -0.252 RESID 104 (L): HA 4.242 4.242 4.072 0.170 RESID 104 (L): C 179.883 179.883 178.401 1.482 RESID 104 (L): CA 57.958 57.958 57.530 0.428 RESID 104 (L): CB 41.934 41.934 41.651 0.283 RESID 104 (L): H 8.066 8.066 7.588 0.478 RESID 105 (Q): N 122.396 122.396 118.210 4.186 RESID 105 (Q): HA 4.069 4.069 4.012 0.057 RESID 105 (Q): C 178.833 178.833 178.992 -0.159 RESID 105 (Q): CA 59.586 59.586 58.240 1.346 RESID 105 (Q): CB 28.160 28.160 27.922 0.237 RESID 105 (Q): H 8.965 8.965 7.817 1.148 RESID 106 (E): N 120.590 120.590 120.179 0.411 RESID 106 (E): HA 4.138 4.138 4.113 0.025 RESID 106 (E): C 179.631 179.631 179.055 0.576 RESID 106 (E): CA 59.582 59.582 59.683 -0.101 RESID 106 (E): CB 29.476 29.476 29.453 0.023 RESID 106 (E): H 8.199 8.199 8.046 0.153 RESID 107 (L): N 119.888 119.888 119.639 0.249 RESID 107 (L): HA 4.150 4.150 4.083 0.067 RESID 107 (L): C 179.661 179.661 179.234 0.427 RESID 107 (L): CA 57.706 57.706 58.026 -0.320 RESID 107 (L): CB 42.464 42.464 41.673 0.791 RESID 107 (L): H 7.953 7.953 7.352 0.601 RESID 108 (T): N 115.260 115.260 115.727 -0.467 RESID 108 (T): HA 4.299 4.299 4.033 0.266 RESID 108 (T): C 176.166 176.166 177.265 -1.099 RESID 108 (T): CA 67.673 67.673 67.047 0.626 RESID 108 (T): CB 67.465 67.465 68.128 -0.663 RESID 108 (T): H 8.645 8.645 8.503 0.142 RESID 109 (S): N 118.325 118.325 117.901 0.424 RESID 109 (S): HA 4.151 4.151 4.229 -0.078 RESID 109 (S): C 177.444 177.444 176.018 1.426 RESID 109 (S): CA 61.720 61.720 61.870 -0.150 RESID 109 (S): CB 62.277 62.277 62.985 -0.708 RESID 109 (S): H 8.285 8.285 7.987 0.298 RESID 110 (K): N 122.423 122.423 123.698 -1.275 RESID 110 (K): HA 4.128 4.128 4.091 0.037 RESID 110 (K): C 178.884 178.884 178.623 0.261 RESID 110 (K): CA 59.819 59.819 58.846 0.973 RESID 110 (K): CB 32.401 32.401 32.207 0.194 RESID 110 (K): H 7.582 7.582 8.002 -0.420 RESID 111 (L): N 120.270 120.270 120.404 -0.134 RESID 111 (L): HA 4.086 4.086 4.167 -0.081 RESID 111 (L): C 177.917 177.917 179.147 -1.230 RESID 111 (L): CA 57.832 57.832 57.944 -0.112 RESID 111 (L): CB 41.085 41.085 42.129 -1.044 RESID 111 (L): H 7.947 7.947 8.579 -0.632 RESID 112 (F): N 116.713 116.713 117.444 -0.731 RESID 112 (F): HA 4.296 4.296 4.221 0.075 RESID 112 (F): C 177.965 177.965 177.651 0.314 RESID 112 (F): CA 62.640 62.640 60.683 1.957 RESID 112 (F): CB 37.213 37.213 38.137 -0.924 RESID 112 (F): H 8.697 8.697 7.939 0.758 RESID 113 (S): N 116.862 116.862 116.125 0.737 RESID 113 (S): HA 4.470 4.470 4.265 0.205 RESID 113 (S): C 176.759 176.759 176.784 -0.025 RESID 113 (S): CA 62.121 62.121 61.758 0.363 RESID 113 (S): CB 62.139 62.139 62.884 -0.745 RESID 113 (S): H 8.110 8.110 7.926 0.184 RESID 114 (S): N 119.109 119.109 117.771 1.338 RESID 114 (S): HA 4.295 4.295 4.283 0.012 RESID 114 (S): C 176.318 176.318 176.310 0.008 RESID 114 (S): CA 62.939 62.939 61.156 1.783 RESID 114 (S): CB 63.178 63.178 62.582 0.596 RESID 114 (S): H 8.165 8.165 7.708 0.457 RESID 115 (I): N 123.838 123.838 124.100 -0.262 RESID 115 (I): HA 3.641 3.641 3.642 -0.001 RESID 115 (I): C 179.528 179.528 177.395 2.133 RESID 115 (I): CA 66.148 66.148 65.388 0.760 RESID 115 (I): CB 37.727 37.727 37.484 0.243 RESID 115 (I): H 8.135 8.135 7.536 0.599 RESID 116 (D): N 120.581 120.581 120.246 0.335 RESID 116 (D): HA 4.439 4.439 4.378 0.061 RESID 116 (D): C 179.669 179.669 179.122 0.547 RESID 116 (D): CA 57.699 57.699 57.705 -0.006 RESID 116 (D): CB 39.584 39.584 40.047 -0.463 RESID 116 (D): H 8.131 8.131 8.374 -0.243 RESID 117 (N): N 119.439 119.439 119.145 0.294 RESID 117 (N): HA 4.320 4.320 4.285 0.035 RESID 117 (N): C 177.334 177.334 177.344 -0.010 RESID 117 (N): CA 55.653 55.653 55.482 0.171 RESID 117 (N): CB 36.116 36.116 37.635 -1.519 RESID 117 (N): H 7.953 7.953 7.710 0.243 RESID 118 (L): N 125.510 125.510 121.709 3.801 RESID 118 (L): HA 4.244 4.244 4.282 -0.038 RESID 118 (L): C 176.811 176.811 177.929 -1.118 RESID 118 (L): CA 57.769 57.769 57.710 0.059 RESID 118 (L): CB 40.877 40.877 42.032 -1.155 RESID 118 (L): H 8.352 8.352 7.902 0.450 RESID 119 (D): N 120.222 120.222 120.830 -0.608 RESID 119 (D): HA 4.125 4.125 4.196 -0.071 RESID 119 (D): C 178.310 178.310 178.123 0.187 RESID 119 (D): CA 57.940 57.940 57.998 -0.058 RESID 119 (D): CB 41.848 41.848 40.995 0.853 RESID 119 (D): H 8.579 8.579 8.466 0.113 RESID 120 (H): N 117.587 117.587 119.358 -1.771 RESID 120 (H): HA 4.115 4.115 4.343 -0.228 RESID 120 (H): C 176.573 176.573 177.559 -0.986 RESID 120 (H): CA 60.844 60.844 59.790 1.054 RESID 120 (H): CB 29.010 29.010 29.585 -0.575 RESID 120 (H): H 8.170 8.170 8.218 -0.048 RESID 121 (A): N 121.398 121.398 121.678 -0.280 RESID 121 (A): HA 3.994 3.994 4.157 -0.163 RESID 121 (A): C 178.239 178.239 179.197 -0.958 RESID 121 (A): CA 54.800 54.800 55.311 -0.511 RESID 121 (A): CB 17.844 17.844 18.302 -0.458 RESID 121 (A): H 8.168 8.168 8.369 -0.201 RESID 122 (A): N 117.609 117.609 121.620 -4.011 RESID 122 (A): HA 3.871 3.871 4.617 -0.746 RESID 122 (A): C 179.738 179.738 180.383 -0.645 RESID 122 (A): CA 54.459 54.459 55.246 -0.787 RESID 122 (A): CB 19.320 19.320 18.494 0.826 RESID 122 (A): H 7.822 7.822 8.289 -0.467 RESID 123 (K): N 122.148 122.148 118.995 3.153 RESID 123 (K): HA 3.811 3.811 4.154 -0.343 RESID 123 (K): C 178.828 178.828 178.308 0.520 RESID 123 (K): CA 59.565 59.565 59.137 0.428 RESID 123 (K): CB 32.068 32.068 32.587 -0.520 RESID 123 (K): H 8.062 8.062 8.111 -0.049 RESID 124 (I): N 108.686 108.686 118.731 -10.045 RESID 124 (I): HA 4.128 4.128 4.002 0.126 RESID 124 (I): C 174.838 174.838 175.070 -0.232 RESID 124 (I): CA 61.063 61.063 60.439 0.624 RESID 124 (I): CB 37.200 37.200 38.261 -1.061 RESID 124 (I): H 7.457 7.457 7.952 -0.495 RESID 125 (K): N 120.011 120.011 118.411 1.600 RESID 125 (K): HA 4.294 4.294 2.568 1.726 RESID 125 (K): C 174.814 174.814 174.752 0.062 RESID 125 (K): CA 55.940 55.940 56.859 -0.919 RESID 125 (K): CB 28.903 28.903 29.440 -0.537 RESID 125 (K): H 7.121 7.121 7.434 -0.313 RESID 126 (S): N 111.274 111.274 115.283 -4.009 RESID 126 (S): HA 5.103 5.103 4.765 0.338 RESID 126 (S): C 173.482 173.482 173.974 -0.492 RESID 126 (S): CA 53.133 53.133 54.813 -1.680 RESID 126 (S): CB 63.518 63.518 64.323 -0.805 RESID 126 (S): H 7.274 7.274 7.915 -0.641 RESID 127 (P): HA 4.480 4.480 4.641 -0.161 RESID 127 (P): C 179.083 179.083 178.308 0.775 RESID 127 (P): CA 65.872 65.872 65.143 0.729 RESID 127 (P): CB 32.537 32.537 32.215 0.322 RESID 128 (T): N 109.654 109.654 113.467 -3.813 RESID 128 (T): HA 4.145 4.145 4.129 0.016 RESID 128 (T): C 178.503 178.503 176.715 1.788 RESID 128 (T): CA 65.146 65.146 66.262 -1.116 RESID 128 (T): CB 67.844 67.844 67.790 0.055 RESID 128 (T): H 7.833 7.833 7.882 -0.049 RESID 129 (E): N 122.672 122.672 121.946 0.726 RESID 129 (E): HA 4.096 4.096 4.075 0.021 RESID 129 (E): C 178.122 178.122 178.446 -0.324 RESID 129 (E): CA 58.732 58.732 58.855 -0.123 RESID 129 (E): CB 30.403 30.403 28.851 1.552 RESID 129 (E): H 8.077 8.077 7.958 0.119 RESID 130 (A): N 122.154 122.154 123.469 -1.315 RESID 130 (A): HA 4.060 4.060 4.304 -0.244 RESID 130 (A): C 179.145 179.145 179.742 -0.597 RESID 130 (A): CA 55.514 55.514 55.677 -0.163 RESID 130 (A): CB 18.188 18.188 18.604 -0.416 RESID 130 (A): H 8.733 8.733 8.032 0.701 RESID 131 (E): N 117.714 117.714 117.928 -0.214 RESID 131 (E): HA 4.073 4.073 4.054 0.019 RESID 131 (E): C 179.714 179.714 179.003 0.711 RESID 131 (E): CA 60.181 60.181 59.298 0.883 RESID 131 (E): CB 29.454 29.454 29.569 -0.115 RESID 131 (E): H 8.348 8.348 8.406 -0.058 RESID 132 (K): N 120.922 120.922 121.207 -0.285 RESID 132 (K): HA 4.042 4.042 4.005 0.037 RESID 132 (K): C 180.047 180.047 179.394 0.653 RESID 132 (K): CA 59.034 59.034 58.836 0.198 RESID 132 (K): CB 32.176 32.176 32.024 0.152 RESID 132 (K): H 7.595 7.595 7.965 -0.370 RESID 133 (Y): N 116.687 116.687 117.463 -0.776 RESID 133 (Y): HA 4.475 4.475 4.406 0.069 RESID 133 (Y): C 179.167 179.167 178.093 1.074 RESID 133 (Y): CA 62.581 62.581 59.575 3.006 RESID 133 (Y): CB 36.957 36.957 38.026 -1.069 RESID 133 (Y): H 8.568 8.568 8.157 0.411 RESID 134 (Y): N 126.966 126.966 123.276 3.690 RESID 134 (Y): HA 4.180 4.180 4.480 -0.300 RESID 134 (Y): C 176.382 176.382 178.058 -1.676 RESID 134 (Y): CA 63.329 63.329 60.851 2.478 RESID 134 (Y): CB 38.054 38.054 38.559 -0.505 RESID 134 (Y): H 9.591 9.591 8.595 0.996 RESID 135 (G): N 106.437 106.437 105.743 0.694 RESID 135 (G): C 177.239 177.239 176.035 1.204 RESID 135 (G): CA 47.426 47.426 47.089 0.337 RESID 135 (G): H 8.182 8.182 8.540 -0.358 RESID 136 (Q): N 119.338 119.338 120.876 -1.538 RESID 136 (Q): HA 4.150 4.150 4.020 0.130 RESID 136 (Q): C 177.682 177.682 178.467 -0.785 RESID 136 (Q): CA 59.093 59.093 59.083 0.010 RESID 136 (Q): CB 28.789 28.789 28.855 -0.066 RESID 136 (Q): H 7.615 7.615 7.627 -0.012 RESID 137 (T): N 118.566 118.566 114.891 3.675 RESID 137 (T): HA 4.131 4.131 4.105 0.026 RESID 137 (T): C 177.307 177.307 176.552 0.755 RESID 137 (T): CA 68.317 68.317 65.837 2.480 RESID 137 (T): CB 67.191 67.191 68.514 -1.323 RESID 137 (T): H 8.053 8.053 8.391 -0.338 RESID 138 (V): N 121.457 121.457 122.714 -1.257 RESID 138 (V): HA 3.191 3.191 3.475 -0.284 RESID 138 (V): C 177.718 177.718 177.730 -0.012 RESID 138 (V): CA 67.231 67.231 67.240 -0.009 RESID 138 (V): CB 31.430 31.430 30.607 0.823 RESID 138 (V): H 8.324 8.324 8.271 0.053 RESID 139 (S): N 113.316 113.316 114.854 -1.538 RESID 139 (S): HA 4.189 4.189 4.072 0.117 RESID 139 (S): C 177.385 177.385 176.893 0.492 RESID 139 (S): CA 61.748 61.748 62.082 -0.334 RESID 139 (S): CB 62.475 62.475 62.673 -0.198 RESID 139 (S): H 7.481 7.481 7.905 -0.424 RESID 140 (N): N 119.386 119.386 120.378 -0.992 RESID 140 (N): HA 4.546 4.546 4.510 0.036 RESID 140 (N): C 178.003 178.003 178.104 -0.101 RESID 140 (N): CA 55.941 55.941 56.647 -0.705 RESID 140 (N): CB 38.909 38.909 38.572 0.337 RESID 140 (N): H 8.467 8.467 8.222 0.245 RESID 141 (I): N 123.371 123.371 121.167 2.204 RESID 141 (I): HA 3.549 3.549 3.720 -0.171 RESID 141 (I): C 177.242 177.242 177.877 -0.635 RESID 141 (I): CA 65.195 65.195 64.561 0.634 RESID 141 (I): CB 36.316 36.316 36.932 -0.616 RESID 141 (I): H 9.189 9.189 8.688 0.501 RESID 142 (N): N 119.151 119.151 118.605 0.546 RESID 142 (N): HA 4.445 4.445 4.352 0.093 RESID 142 (N): C 178.762 178.762 177.637 1.125 RESID 142 (N): CA 56.454 56.454 56.578 -0.124 RESID 142 (N): CB 37.264 37.264 38.443 -1.179 RESID 142 (N): H 8.288 8.288 8.325 -0.037 RESID 143 (E): N 119.853 119.853 120.021 -0.168 RESID 143 (E): HA 4.145 4.145 4.028 0.117 RESID 143 (E): C 179.037 179.037 179.369 -0.332 RESID 143 (E): CA 59.643 59.643 59.307 0.336 RESID 143 (E): CB 29.635 29.635 29.814 -0.179 RESID 143 (E): H 7.800 7.800 8.158 -0.358 RESID 144 (V): N 119.901 119.901 119.911 -0.010 RESID 144 (V): HA 3.491 3.491 3.649 -0.158 RESID 144 (V): C 177.908 177.908 177.763 0.145 RESID 144 (V): CA 66.941 66.941 66.148 0.793 RESID 144 (V): CB 31.571 31.571 31.921 -0.350 RESID 144 (V): H 7.919 7.919 7.917 0.002 RESID 145 (L): N 118.426 118.426 120.148 -1.722 RESID 145 (L): HA 3.916 3.916 3.991 -0.075 RESID 145 (L): C 180.097 180.097 179.144 0.953 RESID 145 (L): CA 58.156 58.156 57.499 0.657 RESID 145 (L): CB 40.967 40.967 41.691 -0.724 RESID 145 (L): H 8.982 8.982 8.252 0.730 RESID 146 (A): N 119.677 119.677 120.132 -0.455 RESID 146 (A): HA 4.194 4.194 4.080 0.114 RESID 146 (A): C 179.476 179.476 179.217 0.259 RESID 146 (A): CA 54.735 54.735 54.870 -0.135 RESID 146 (A): CB 17.929 17.929 18.270 -0.341 RESID 146 (A): H 7.513 7.513 8.185 -0.672 RESID 147 (K): N 116.071 116.071 116.299 -0.228 RESID 147 (K): HA 4.381 4.381 4.314 0.067 RESID 147 (K): C 177.596 177.596 176.251 1.345 RESID 147 (K): CA 55.357 55.357 56.549 -1.192 RESID 147 (K): CB 32.716 32.716 32.318 0.398 RESID 147 (K): H 7.600 7.600 7.669 -0.069 RESID 148 (L): N 119.200 119.200 118.675 0.525 RESID 148 (L): HA 4.197 4.197 4.500 -0.303 RESID 148 (L): C 177.001 177.001 177.125 -0.124 RESID 148 (L): CA 55.952 55.952 53.753 2.199 RESID 148 (L): CB 42.332 42.332 42.252 0.080 RESID 148 (L): H 7.664 7.664 7.531 0.133 N HA C CA CB H RESID 3 (R): 0.789 -0.202 0.088 0.430 1.035 0.617 RESID 4 (P): ----- -0.076 0.865 -0.286 1.030 ----- RESID 5 (I): 0.349 -0.403 1.920 0.615 -2.397 0.393 RESID 6 (V): -0.047 -0.287 0.819 0.626 -2.142 0.141 RESID 7 (V): 1.253 -0.075 0.101 -0.962 0.324 -0.199 RESID 8 (G): 5.102 ----- -1.799 0.306 ----- 0.613 RESID 9 (P): ----- ----- -0.826 -0.562 -0.643 ----- RESID 10 (P): ----- ----- -1.344 -0.224 -0.779 ----- RESID 11 (P): ----- ----- -0.952 -0.337 -0.250 ----- RESID 12 (P): ----- -0.027 0.294 -0.189 -0.414 ----- RESID 13 (L): 4.288 0.179 1.311 0.573 0.664 0.213 RESID 14 (S): -1.483 -0.194 -0.313 -0.149 -0.314 -0.073 RESID 15 (G): -0.385 ----- -0.298 0.698 ----- 0.108 RESID 16 (G): 2.078 ----- 0.211 -0.996 ----- -0.489 RESID 17 (L): 7.455 -0.358 1.740 2.175 -2.323 0.707 RESID 18 (P): ----- -0.157 1.518 0.760 -0.641 ----- RESID 19 (G): 1.621 ----- 1.494 -0.251 ----- 0.604 RESID 20 (T): 2.285 -0.318 -0.303 0.597 0.728 -0.166 RESID 21 (E): 2.260 0.075 0.275 -1.186 -0.052 0.255 RESID 22 (N): 5.006 -0.213 0.302 0.896 -1.644 0.584 RESID 23 (S): 2.809 0.184 1.197 -1.022 0.384 -0.253 RESID 24 (D): 2.978 -0.185 1.206 1.774 -0.813 0.692 RESID 25 (Q): -2.818 0.041 -0.790 -1.067 -0.204 -0.471 RESID 26 (A): 4.278 0.234 1.578 -0.509 0.526 0.173 RESID 27 (R): 3.204 -0.173 1.835 0.395 -2.664 0.329 RESID 28 (D): -2.886 -0.065 0.313 0.503 -0.667 -0.178 RESID 29 (G): 2.217 ----- 0.839 0.447 ----- 0.201 RESID 30 (T): -0.220 -0.225 1.915 0.423 -0.077 0.583 RESID 31 (L): -0.312 -0.128 0.666 -0.081 -0.910 -0.297 RESID 32 (P): ----- -0.233 0.378 0.589 -0.863 ----- RESID 33 (Y): -5.871 0.304 -0.178 -1.373 -0.070 -0.767 RESID 34 (T): 9.799 -0.047 -0.122 0.062 0.474 0.180 RESID 35 (K): 0.638 0.310 ----- -2.179 1.240 0.142 RESID 36 (D): ----- -0.315 0.419 3.233 1.780 -0.456 RESID 37 (R): -2.620 -0.158 0.604 0.692 0.619 1.177 RESID 38 (F): 3.337 -0.112 1.898 3.078 1.211 0.331 RESID 39 (Y): 3.622 -0.163 3.542 -0.353 2.456 0.213 RESID 40 (L): -1.265 -0.410 ----- 2.160 -3.450 1.517 RESID 41 (Q): ----- ----- 0.162 0.601 -1.721 ----- RESID 42 (P): ----- 0.184 0.640 0.575 -0.218 ----- RESID 43 (L): 1.911 0.248 -1.364 -1.045 3.439 0.069 RESID 44 (P): ----- ----- -0.996 0.140 -0.973 ----- RESID 45 (P): ----- -0.329 0.139 1.640 0.620 ----- RESID 46 (T): 1.598 -0.108 0.083 0.870 -0.285 0.540 RESID 47 (E): 0.771 -0.071 1.454 1.404 1.217 -0.049 RESID 48 (A): 3.756 -0.148 0.376 0.472 -0.221 1.536 RESID 49 (A): -1.383 -0.221 -0.948 0.355 -0.498 0.182 RESID 50 (Q): -3.760 -0.030 -0.217 -0.956 -0.689 -0.654 RESID 51 (R): 3.523 -0.092 -0.031 0.722 -0.976 0.226 RESID 52 (A): -0.305 -0.204 0.080 -0.859 -1.400 0.344 RESID 53 (K): -1.047 -0.307 1.052 1.302 -0.114 -0.333 RESID 54 (V): 0.683 -0.041 1.461 0.994 -0.240 -0.029 RESID 55 (S): 3.102 0.047 -0.424 0.371 -0.669 0.548 RESID 56 (A): -2.621 -0.205 -1.135 0.488 -0.206 0.671 RESID 57 (S): 0.219 0.131 1.143 1.121 0.198 0.278 RESID 58 (E): 1.643 0.044 2.160 0.499 3.442 0.440 RESID 59 (I): 3.354 -0.145 -0.231 1.893 -1.669 0.588 RESID 60 (L): -1.857 -0.030 2.441 0.934 -0.545 0.334 RESID 61 (N): -0.824 0.189 -0.250 0.268 0.207 0.114 RESID 62 (V): -7.911 0.765 -0.411 -2.195 0.301 0.481 RESID 63 (K): 2.272 -0.329 -1.021 -0.180 -0.113 -0.517 RESID 64 (Q): -1.393 0.019 -1.141 0.915 -1.048 -0.129 RESID 65 (F): -3.177 0.084 1.811 -1.518 0.409 -1.090 RESID 66 (I): 0.455 0.800 -2.287 1.739 0.520 0.227 RESID 67 (D): -7.096 0.036 0.394 0.596 -1.125 -0.408 RESID 68 (R): -2.824 0.186 -1.347 -0.788 0.610 -0.427 RESID 69 (K): 3.652 1.517 -0.957 0.326 -0.608 0.358 RESID 70 (A): 1.955 0.301 -0.234 -1.919 0.004 0.558 RESID 71 (W): -2.459 -0.064 -1.383 0.202 0.270 -0.321 RESID 72 (P): ----- ----- 2.754 1.857 -1.324 ----- RESID 74 (L): ----- 0.080 ----- -3.795 1.083 -0.697 RESID 75 (Q): -3.453 -0.028 0.471 3.986 ----- -0.297 RESID 76 (N): 5.464 -0.198 2.791 3.675 -2.862 0.204 RESID 77 (D): 0.785 0.102 -0.269 0.972 0.974 0.350 RESID 78 (L): -1.291 0.021 -0.369 0.388 1.379 0.554 RESID 79 (R): -2.945 -0.009 0.882 0.304 0.215 0.505 RESID 80 (L): -0.478 -0.172 -0.102 -0.457 0.927 -0.407 RESID 81 (R): -3.532 -0.116 0.906 -0.205 0.332 0.791 RESID 82 (A): -2.480 0.265 -0.612 0.475 1.008 0.702 RESID 83 (S): -1.060 0.288 3.837 -0.339 -0.302 -0.237 RESID 84 (Y): -9.563 -0.953 -2.076 -2.566 3.408 -0.743 RESID 85 (L): 0.615 -0.460 -1.406 1.695 -0.057 -0.665 RESID 86 (R): -3.911 -0.052 -0.404 1.165 0.396 -0.284 RESID 87 (Y): -2.074 0.129 -1.065 -3.328 1.531 0.365 RESID 88 (D): 0.587 0.029 -0.495 0.586 1.495 0.127 RESID 89 (L): -2.415 -0.052 -0.507 1.298 0.895 0.016 RESID 90 (K): -3.309 -0.054 1.099 0.934 -0.274 -0.186 RESID 91 (T): 2.461 -0.313 2.477 0.936 -0.332 0.105 RESID 92 (V): -4.187 -0.463 0.208 0.796 0.479 -0.245 RESID 93 (I): 3.657 -0.510 0.578 2.427 1.131 0.803 RESID 94 (S): -4.058 -0.066 -1.079 1.685 0.082 0.080 RESID 95 (A): -1.398 0.228 0.418 -1.421 0.434 -0.308 RESID 96 (K): 2.086 -0.904 0.464 0.350 -1.569 0.045 RESID 97 (P): ----- 0.098 -0.062 -0.266 -0.299 ----- RESID 98 (K): -1.361 -0.160 -0.598 1.811 0.913 -0.041 RESID 99 (D): -1.492 0.034 -0.905 0.284 -0.968 0.721 RESID 100 (E): 0.964 0.271 -0.664 -0.987 1.650 -0.650 RESID 101 (K): 2.139 -0.315 0.271 3.685 0.683 0.623 RESID 102 (K): -1.886 0.167 0.579 0.287 0.665 0.320 RESID 103 (S): -1.204 0.119 1.041 0.274 -0.339 0.276 RESID 104 (L): -0.252 0.170 1.482 0.428 0.283 0.478 RESID 105 (Q): 4.186 0.057 -0.159 1.346 0.237 1.148 RESID 106 (E): 0.411 0.025 0.576 -0.101 0.023 0.153 RESID 107 (L): 0.249 0.067 0.427 -0.320 0.791 0.601 RESID 108 (T): -0.467 0.266 -1.099 0.626 -0.663 0.142 RESID 109 (S): 0.424 -0.078 1.426 -0.150 -0.708 0.298 RESID 110 (K): -1.275 0.037 0.261 0.973 0.194 -0.420 RESID 111 (L): -0.134 -0.081 -1.230 -0.112 -1.044 -0.632 RESID 112 (F): -0.731 0.075 0.314 1.957 -0.924 0.758 RESID 113 (S): 0.737 0.205 -0.025 0.363 -0.745 0.184 RESID 114 (S): 1.338 0.012 0.008 1.783 0.596 0.457 RESID 115 (I): -0.262 -0.001 2.133 0.760 0.243 0.599 RESID 116 (D): 0.335 0.061 0.547 -0.006 -0.463 -0.243 RESID 117 (N): 0.294 0.035 -0.010 0.171 -1.519 0.243 RESID 118 (L): 3.801 -0.038 -1.118 0.059 -1.155 0.450 RESID 119 (D): -0.608 -0.071 0.187 -0.058 0.853 0.113 RESID 120 (H): -1.771 -0.228 -0.986 1.054 -0.575 -0.048 RESID 121 (A): -0.280 -0.163 -0.958 -0.511 -0.458 -0.201 RESID 122 (A): -4.011 -0.746 -0.645 -0.787 0.826 -0.467 RESID 123 (K): 3.153 -0.343 0.520 0.428 -0.520 -0.049 RESID 124 (I): -10.045 0.126 -0.232 0.624 -1.061 -0.495 RESID 125 (K): 1.600 1.726 0.062 -0.919 -0.537 -0.313 RESID 126 (S): -4.009 0.338 -0.492 -1.680 -0.805 -0.641 RESID 127 (P): ----- -0.161 0.775 0.729 0.322 ----- RESID 128 (T): -3.813 0.016 1.788 -1.116 0.055 -0.049 RESID 129 (E): 0.726 0.021 -0.324 -0.123 1.552 0.119 RESID 130 (A): -1.315 -0.244 -0.597 -0.163 -0.416 0.701 RESID 131 (E): -0.214 0.019 0.711 0.883 -0.115 -0.058 RESID 132 (K): -0.285 0.037 0.653 0.198 0.152 -0.370 RESID 133 (Y): -0.776 0.069 1.074 3.006 -1.069 0.411 RESID 134 (Y): 3.690 -0.300 -1.676 2.478 -0.505 0.996 RESID 135 (G): 0.694 ----- 1.204 0.337 ----- -0.358 RESID 136 (Q): -1.538 0.130 -0.785 0.010 -0.066 -0.012 RESID 137 (T): 3.675 0.026 0.755 2.480 -1.323 -0.338 RESID 138 (V): -1.257 -0.284 -0.012 -0.009 0.823 0.053 RESID 139 (S): -1.538 0.117 0.492 -0.334 -0.198 -0.424 RESID 140 (N): -0.992 0.036 -0.101 -0.705 0.337 0.245 RESID 141 (I): 2.204 -0.171 -0.635 0.634 -0.616 0.501 RESID 142 (N): 0.546 0.093 1.125 -0.124 -1.179 -0.037 RESID 143 (E): -0.168 0.117 -0.332 0.336 -0.179 -0.358 RESID 144 (V): -0.010 -0.158 0.145 0.793 -0.350 0.002 RESID 145 (L): -1.722 -0.075 0.953 0.657 -0.724 0.730 RESID 146 (A): -0.455 0.114 0.259 -0.135 -0.341 -0.672 RESID 147 (K): -0.228 0.067 1.345 -1.192 0.398 -0.069 RESID 148 (L): 0.525 -0.303 -0.124 2.199 0.080 0.133 DATA CS_STAT_INFO N RMS: 2.971 ppm Count: 130 Average Difference: 0.022 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 146 Average Difference: 0.011 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 143 Average Difference: -0.252 +/- 1.093 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 146 Average Difference: -0.353 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.090 ppm Count: 139 Average Difference: 0.066 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 132 Average Difference: -0.114 +/- 0.475 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 122.963 3.354 RESID 2 (A): HA 4.294 4.294 4.041 0.253 RESID 2 (A): C 177.285 177.285 176.154 1.131 RESID 2 (A): CA 52.361 52.361 53.484 -1.123 RESID 2 (A): CB 19.135 19.135 18.547 0.588 RESID 2 (A): H 8.532 8.532 8.469 0.063 RESID 3 (R): N 122.153 122.153 117.250 4.903 RESID 3 (R): HA 4.549 4.549 4.601 -0.052 RESID 3 (R): C 174.172 174.172 173.360 0.812 RESID 3 (R): CA 53.157 53.157 54.465 -1.308 RESID 3 (R): CB 33.689 33.689 30.306 3.383 RESID 3 (R): H 8.365 8.365 8.210 0.155 RESID 4 (P): HA 4.421 4.421 4.540 -0.119 RESID 4 (P): C 176.611 176.611 175.897 0.714 RESID 4 (P): CA 62.896 62.896 63.095 -0.199 RESID 4 (P): CB 31.678 31.678 32.852 -1.174 RESID 5 (I): N 121.708 121.708 117.193 4.515 RESID 5 (I): HA 4.132 4.132 4.491 -0.359 RESID 5 (I): C 176.192 176.192 175.791 0.401 RESID 5 (I): CA 61.082 61.082 59.645 1.437 RESID 5 (I): CB 38.567 38.567 41.161 -2.594 RESID 5 (I): H 8.299 8.299 8.295 0.004 RESID 6 (V): N 125.784 125.784 127.898 -2.114 RESID 6 (V): HA 4.143 4.143 4.192 -0.049 RESID 6 (V): C 175.804 175.804 174.923 0.881 RESID 6 (V): CA 62.102 62.102 63.036 -0.934 RESID 6 (V): CB 32.651 32.651 30.374 2.277 RESID 6 (V): H 8.276 8.276 8.711 -0.435 RESID 7 (V): N 125.834 125.834 121.809 4.025 RESID 7 (V): HA 4.139 4.139 4.328 -0.189 RESID 7 (V): C 176.092 176.092 175.997 0.095 RESID 7 (V): CA 62.148 62.148 62.520 -0.372 RESID 7 (V): CB 32.425 32.425 33.560 -1.135 RESID 7 (V): H 8.373 8.373 7.994 0.379 RESID 8 (G): N 113.433 113.433 107.881 5.552 RESID 8 (G): C 170.954 170.954 171.607 -0.653 RESID 8 (G): CA 44.175 44.175 43.792 0.383 RESID 8 (G): H 8.329 8.329 7.654 0.675 RESID 9 (P): C 174.457 174.457 175.452 -0.995 RESID 9 (P): CA 61.279 61.279 61.349 -0.070 RESID 9 (P): CB 30.772 30.772 31.193 -0.421 RESID 10 (P): C 174.298 174.298 175.492 -1.194 RESID 10 (P): CA 61.352 61.352 61.764 -0.412 RESID 10 (P): CB 30.301 30.301 31.182 -0.881 RESID 11 (P): C 174.799 174.799 175.554 -0.755 RESID 11 (P): CA 61.382 61.382 61.262 0.120 RESID 11 (P): CB 30.856 30.856 31.097 -0.241 RESID 12 (P): HA 4.420 4.420 4.487 -0.067 RESID 12 (P): C 177.050 177.050 176.712 0.338 RESID 12 (P): CA 62.755 62.755 63.138 -0.383 RESID 12 (P): CB 31.867 31.867 30.213 1.654 RESID 13 (L): N 122.277 122.277 120.165 2.112 RESID 13 (L): HA 4.318 4.318 3.908 0.410 RESID 13 (L): C 177.667 177.667 176.217 1.450 RESID 13 (L): CA 55.337 55.337 55.333 0.005 RESID 13 (L): CB 42.132 42.132 40.715 1.417 RESID 13 (L): H 8.390 8.390 8.171 0.219 RESID 14 (S): N 116.217 116.217 114.432 1.785 RESID 14 (S): HA 4.429 4.429 4.465 -0.036 RESID 14 (S): C 175.007 175.007 175.040 -0.033 RESID 14 (S): CA 58.305 58.305 59.036 -0.731 RESID 14 (S): CB 63.438 63.438 63.484 -0.046 RESID 14 (S): H 8.314 8.314 8.102 0.212 RESID 15 (G): N 110.768 110.768 107.455 3.313 RESID 15 (G): C 174.457 174.457 173.264 1.193 RESID 15 (G): CA 45.504 45.504 44.828 0.677 RESID 15 (G): H 8.436 8.436 7.390 1.046 RESID 16 (G): N 108.501 108.501 108.611 -0.110 RESID 16 (G): C 173.717 173.717 173.865 -0.148 RESID 16 (G): CA 44.746 44.746 45.046 -0.300 RESID 16 (G): H 8.237 8.237 8.467 -0.230 RESID 17 (L): N 122.717 122.717 124.340 -1.623 RESID 17 (L): HA 4.572 4.572 4.809 -0.237 RESID 17 (L): C 175.465 175.465 175.000 0.465 RESID 17 (L): CA 53.334 53.334 51.803 1.531 RESID 17 (L): CB 41.527 41.527 42.925 -1.398 RESID 17 (L): H 8.180 8.180 7.704 0.476 RESID 18 (P): HA 4.425 4.425 4.510 -0.085 RESID 18 (P): C 177.505 177.505 176.284 1.221 RESID 18 (P): CA 63.535 63.535 62.615 0.920 RESID 18 (P): CB 31.827 31.827 33.387 -1.560 RESID 19 (G): N 109.845 109.845 107.203 2.642 RESID 19 (G): C 174.710 174.710 174.704 0.006 RESID 19 (G): CA 45.378 45.378 45.786 -0.408 RESID 19 (G): H 8.614 8.614 8.313 0.301 RESID 20 (T): N 112.697 112.697 112.212 0.485 RESID 20 (T): HA 4.362 4.362 4.168 0.194 RESID 20 (T): C 174.913 174.913 174.802 0.111 RESID 20 (T): CA 61.852 61.852 63.136 -1.284 RESID 20 (T): CB 69.803 69.803 69.254 0.549 RESID 20 (T): H 8.011 8.011 7.897 0.114 RESID 21 (E): N 123.233 123.233 119.980 3.253 RESID 21 (E): HA 4.282 4.282 4.591 -0.309 RESID 21 (E): C 176.296 176.296 174.037 2.259 RESID 21 (E): CA 56.965 56.965 55.369 1.596 RESID 21 (E): CB 29.941 29.941 32.942 -3.001 RESID 21 (E): H 8.735 8.735 8.038 0.697 RESID 22 (N): N 119.605 119.605 120.086 -0.481 RESID 22 (N): HA 4.735 4.735 5.008 -0.273 RESID 22 (N): C 175.406 175.406 175.496 -0.090 RESID 22 (N): CA 53.283 53.283 52.730 0.553 RESID 22 (N): CB 38.855 38.855 41.122 -2.267 RESID 22 (N): H 8.511 8.511 8.385 0.126 RESID 23 (S): N 116.810 116.810 113.871 2.939 RESID 23 (S): HA 4.411 4.411 4.291 0.120 RESID 23 (S): C 174.597 174.597 174.773 -0.176 RESID 23 (S): CA 58.700 58.700 60.341 -1.641 RESID 23 (S): CB 63.811 63.811 63.502 0.309 RESID 23 (S): H 8.335 8.335 8.663 -0.328 RESID 24 (D): N 122.299 122.299 117.751 4.548 RESID 24 (D): HA 4.574 4.574 4.646 -0.072 RESID 24 (D): C 176.498 176.498 175.609 0.889 RESID 24 (D): CA 54.905 54.905 54.688 0.217 RESID 24 (D): CB 40.902 40.902 41.739 -0.837 RESID 24 (D): H 8.456 8.456 8.201 0.255 RESID 25 (Q): N 120.032 120.032 120.927 -0.895 RESID 25 (Q): HA 4.237 4.237 4.501 -0.264 RESID 25 (Q): C 176.011 176.011 174.158 1.853 RESID 25 (Q): CA 56.173 56.173 55.428 0.745 RESID 25 (Q): CB 29.127 29.127 32.186 -3.059 RESID 25 (Q): H 8.188 8.188 8.103 0.085 RESID 26 (A): N 124.260 124.260 126.331 -2.071 RESID 26 (A): HA 4.266 4.266 4.315 -0.049 RESID 26 (A): C 178.001 178.001 177.690 0.311 RESID 26 (A): CA 52.623 52.623 52.959 -0.336 RESID 26 (A): CB 18.752 18.752 19.511 -0.759 RESID 26 (A): H 8.242 8.242 8.683 -0.441 RESID 27 (R): N 120.165 120.165 122.341 -2.176 RESID 27 (R): HA 4.293 4.293 4.136 0.157 RESID 27 (R): C 176.263 176.263 176.049 0.214 RESID 27 (R): CA 56.166 56.166 57.335 -1.169 RESID 27 (R): CB 30.610 30.610 30.511 0.099 RESID 27 (R): H 8.206 8.206 8.625 -0.419 RESID 28 (D): N 120.786 120.786 115.764 5.022 RESID 28 (D): HA 4.578 4.578 4.453 0.125 RESID 28 (D): C 176.867 176.867 175.761 1.106 RESID 28 (D): CA 54.304 54.304 54.723 -0.419 RESID 28 (D): CB 40.980 40.980 41.521 -0.541 RESID 28 (D): H 8.318 8.318 7.805 0.513 RESID 29 (G): N 109.645 109.645 107.845 1.800 RESID 29 (G): C 174.550 174.550 174.556 -0.006 RESID 29 (G): CA 45.371 45.371 44.577 0.794 RESID 29 (G): H 8.381 8.381 8.423 -0.042 RESID 30 (T): N 113.478 113.478 112.679 0.799 RESID 30 (T): HA 4.279 4.279 4.197 0.082 RESID 30 (T): C 174.550 174.550 175.101 -0.551 RESID 30 (T): CA 62.197 62.197 62.469 -0.272 RESID 30 (T): CB 69.834 69.834 69.937 -0.103 RESID 30 (T): H 8.118 8.118 8.303 -0.185 RESID 31 (L): N 125.438 125.438 121.619 3.819 RESID 31 (L): HA 4.605 4.605 4.140 0.465 RESID 31 (L): C 175.354 175.354 174.668 0.686 RESID 31 (L): CA 52.903 52.903 54.208 -1.305 RESID 31 (L): CB 41.753 41.753 41.239 0.514 RESID 31 (L): H 8.164 8.164 7.662 0.502 RESID 32 (P): HA 4.355 4.355 4.422 -0.067 RESID 32 (P): C 176.448 176.448 177.256 -0.808 RESID 32 (P): CA 63.183 63.183 61.915 1.268 RESID 32 (P): CB 31.672 31.672 32.638 -0.966 RESID 33 (Y): N 119.769 119.769 119.643 0.126 RESID 33 (Y): HA 4.558 4.558 4.302 0.256 RESID 33 (Y): C 175.914 175.914 177.260 -1.346 RESID 33 (Y): CA 57.839 57.839 59.410 -1.571 RESID 33 (Y): CB 38.335 38.335 37.594 0.741 RESID 33 (Y): H 8.099 8.099 8.320 -0.221 RESID 34 (T): N 115.311 115.311 107.598 7.713 RESID 34 (T): HA 4.258 4.258 3.721 0.537 RESID 34 (T): C 174.362 174.362 175.658 -1.296 RESID 34 (T): CA 61.462 61.462 62.186 -0.724 RESID 34 (T): CB 70.050 70.050 67.737 2.313 RESID 34 (T): H 7.839 7.839 7.742 0.097 RESID 35 (K): N 122.839 122.839 121.428 1.411 RESID 35 (K): HA 4.192 4.192 4.150 0.042 RESID 35 (K): CA 56.453 56.453 59.215 -2.762 RESID 35 (K): CB 32.750 32.750 32.790 -0.040 RESID 35 (K): H 8.205 8.205 7.579 0.626 RESID 36 (D): HA 4.455 4.455 4.990 -0.535 RESID 36 (D): C 178.037 178.037 177.889 0.148 RESID 36 (D): CA 57.893 57.893 55.857 2.036 RESID 36 (D): CB 42.373 42.373 41.096 1.277 RESID 36 (D): H 7.999 7.999 8.046 -0.047 RESID 37 (R): N 118.703 118.703 121.087 -2.384 RESID 37 (R): HA 3.801 3.801 4.245 -0.444 RESID 37 (R): C 178.008 178.008 178.479 -0.471 RESID 37 (R): CA 60.013 60.013 59.277 0.736 RESID 37 (R): CB 30.442 30.442 30.356 0.086 RESID 37 (R): H 8.917 8.917 8.316 0.601 RESID 38 (F): N 117.884 117.884 116.532 1.352 RESID 38 (F): HA 4.103 4.103 4.348 -0.245 RESID 38 (F): C 178.384 178.384 176.375 2.009 RESID 38 (F): CA 61.864 61.864 59.764 2.100 RESID 38 (F): CB 39.203 39.203 38.598 0.605 RESID 38 (F): H 7.572 7.572 8.444 -0.872 RESID 39 (Y): N 117.866 117.866 116.915 0.951 RESID 39 (Y): HA 4.490 4.490 4.494 -0.004 RESID 39 (Y): C 179.544 179.544 177.048 2.496 RESID 39 (Y): CA 57.673 57.673 60.234 -2.561 RESID 39 (Y): CB 40.834 40.834 39.028 1.806 RESID 39 (Y): H 7.776 7.776 7.954 -0.178 RESID 40 (L): N 119.124 119.124 120.527 -1.403 RESID 40 (L): HA 4.078 4.078 4.241 -0.163 RESID 40 (L): CA 58.104 58.104 57.324 0.780 RESID 40 (L): CB 40.334 40.334 42.638 -2.304 RESID 40 (L): H 8.987 8.987 8.203 0.784 RESID 41 (Q): C 173.826 173.826 173.527 0.299 RESID 41 (Q): CA 53.329 53.329 52.408 0.921 RESID 41 (Q): CB 29.121 29.121 30.684 -1.563 RESID 42 (P): HA 4.591 4.591 4.274 0.317 RESID 42 (P): C 176.576 176.576 176.807 -0.231 RESID 42 (P): CA 63.414 63.414 62.713 0.701 RESID 42 (P): CB 32.219 32.219 32.242 -0.023 RESID 43 (L): N 123.140 123.140 119.802 3.338 RESID 43 (L): HA 4.950 4.950 4.195 0.755 RESID 43 (L): C 174.668 174.668 176.355 -1.687 RESID 43 (L): CA 51.693 51.693 53.306 -1.613 RESID 43 (L): CB 44.496 44.496 40.544 3.952 RESID 43 (L): H 8.436 8.436 7.905 0.531 RESID 44 (P): C 175.261 175.261 176.013 -0.752 RESID 44 (P): CA 61.348 61.348 60.813 0.535 RESID 44 (P): CB 30.811 30.811 31.212 -0.401 RESID 45 (P): HA 3.991 3.991 4.331 -0.340 RESID 45 (P): C 178.342 178.342 178.482 -0.140 RESID 45 (P): CA 66.710 66.710 65.010 1.700 RESID 45 (P): CB 32.245 32.245 31.624 0.621 RESID 46 (T): N 113.415 113.415 114.695 -1.280 RESID 46 (T): HA 3.987 3.987 4.075 -0.088 RESID 46 (T): C 176.671 176.671 176.516 0.155 RESID 46 (T): CA 66.476 66.476 66.612 -0.136 RESID 46 (T): CB 67.881 67.881 68.676 -0.795 RESID 46 (T): H 8.726 8.726 8.117 0.609 RESID 47 (E): N 122.656 122.656 120.648 2.008 RESID 47 (E): HA 4.151 4.151 4.092 0.059 RESID 47 (E): C 179.288 179.288 176.905 2.383 RESID 47 (E): CA 59.399 59.399 58.335 1.064 RESID 47 (E): CB 30.240 30.240 28.686 1.554 RESID 47 (E): H 7.788 7.788 8.408 -0.620 RESID 48 (A): N 125.745 125.745 122.516 3.229 RESID 48 (A): HA 3.988 3.988 4.143 -0.155 RESID 48 (A): C 179.169 179.169 178.777 0.392 RESID 48 (A): CA 55.177 55.177 54.884 0.293 RESID 48 (A): CB 18.095 18.095 18.245 -0.150 RESID 48 (A): H 9.216 9.216 7.630 1.586 RESID 49 (A): N 118.860 118.860 120.443 -1.583 RESID 49 (A): HA 3.861 3.861 4.034 -0.173 RESID 49 (A): C 178.795 178.795 179.843 -1.048 RESID 49 (A): CA 55.351 55.351 55.192 0.159 RESID 49 (A): CB 17.829 17.829 18.300 -0.471 RESID 49 (A): H 7.876 7.876 7.734 0.142 RESID 50 (Q): N 114.588 114.588 117.743 -3.155 RESID 50 (Q): HA 4.083 4.083 4.041 0.042 RESID 50 (Q): C 178.779 178.779 178.982 -0.203 RESID 50 (Q): CA 58.164 58.164 58.835 -0.671 RESID 50 (Q): CB 27.727 27.727 28.555 -0.828 RESID 50 (Q): H 7.077 7.077 7.564 -0.487 RESID 51 (R): N 122.658 122.658 120.355 2.303 RESID 51 (R): HA 4.130 4.130 4.295 -0.165 RESID 51 (R): C 178.701 178.701 178.788 -0.087 RESID 51 (R): CA 60.411 60.411 59.698 0.713 RESID 51 (R): CB 29.239 29.239 30.262 -1.023 RESID 51 (R): H 8.050 8.050 8.421 -0.371 RESID 52 (A): N 122.617 122.617 121.659 0.958 RESID 52 (A): HA 4.198 4.198 4.352 -0.154 RESID 52 (A): C 179.455 179.455 179.314 0.141 RESID 52 (A): CA 54.248 54.248 55.316 -1.068 RESID 52 (A): CB 17.359 17.359 18.465 -1.106 RESID 52 (A): H 8.776 8.776 8.448 0.328 RESID 53 (K): N 115.660 115.660 117.686 -2.026 RESID 53 (K): HA 3.809 3.809 4.032 -0.223 RESID 53 (K): C 179.741 179.741 178.544 1.197 RESID 53 (K): CA 60.418 60.418 59.970 0.448 RESID 53 (K): CB 32.119 32.119 32.031 0.088 RESID 53 (K): H 7.559 7.559 7.610 -0.051 RESID 54 (V): N 121.965 121.965 120.061 1.904 RESID 54 (V): HA 3.742 3.742 3.795 -0.053 RESID 54 (V): C 179.383 179.383 177.921 1.462 RESID 54 (V): CA 66.732 66.732 65.871 0.861 RESID 54 (V): CB 31.122 31.122 31.084 0.038 RESID 54 (V): H 7.532 7.532 7.532 -0.000 RESID 55 (S): N 118.423 118.423 116.059 2.364 RESID 55 (S): HA 4.189 4.189 4.153 0.036 RESID 55 (S): C 176.311 176.311 176.478 -0.167 RESID 55 (S): CA 62.031 62.031 61.584 0.447 RESID 55 (S): CB 62.481 62.481 63.171 -0.690 RESID 55 (S): H 8.796 8.796 8.474 0.322 RESID 56 (A): N 121.540 121.540 123.005 -1.465 RESID 56 (A): HA 3.988 3.988 4.316 -0.328 RESID 56 (A): C 178.860 178.860 179.758 -0.898 RESID 56 (A): CA 55.387 55.387 54.485 0.902 RESID 56 (A): CB 17.976 17.976 18.639 -0.663 RESID 56 (A): H 8.946 8.946 8.102 0.844 RESID 57 (S): N 113.374 113.374 115.065 -1.691 RESID 57 (S): HA 4.383 4.383 4.258 0.125 RESID 57 (S): C 177.322 177.322 176.896 0.426 RESID 57 (S): CA 62.036 62.036 61.844 0.192 RESID 57 (S): CB 62.812 62.812 62.952 -0.140 RESID 57 (S): H 7.914 7.914 7.863 0.051 RESID 58 (E): N 121.798 121.798 121.749 0.049 RESID 58 (E): HA 4.157 4.157 4.096 0.061 RESID 58 (E): C 180.669 180.669 178.753 1.916 RESID 58 (E): CA 59.268 59.268 58.987 0.281 RESID 58 (E): CB 32.639 32.639 29.239 3.400 RESID 58 (E): H 8.141 8.141 7.926 0.215 RESID 59 (I): N 122.257 122.257 119.734 2.523 RESID 59 (I): HA 3.788 3.788 3.865 -0.077 RESID 59 (I): C 177.566 177.566 177.671 -0.105 RESID 59 (I): CA 65.564 65.564 63.878 1.686 RESID 59 (I): CB 36.539 36.539 37.946 -1.407 RESID 59 (I): H 8.048 8.048 7.408 0.640 RESID 60 (L): N 117.387 117.387 119.653 -2.266 RESID 60 (L): HA 4.182 4.182 4.209 -0.027 RESID 60 (L): C 180.571 180.571 178.554 2.017 RESID 60 (L): CA 57.879 57.879 57.241 0.638 RESID 60 (L): CB 40.654 40.654 41.249 -0.595 RESID 60 (L): H 7.680 7.680 7.852 -0.172 RESID 61 (N): N 115.815 115.815 118.272 -2.457 RESID 61 (N): HA 4.878 4.878 4.597 0.281 RESID 61 (N): C 176.499 176.499 176.828 -0.329 RESID 61 (N): CA 54.041 54.041 55.192 -1.151 RESID 61 (N): CB 38.248 38.248 38.506 -0.258 RESID 61 (N): H 7.649 7.649 7.784 -0.135 RESID 62 (V): N 113.212 113.212 116.553 -3.341 RESID 62 (V): HA 4.478 4.478 3.959 0.519 RESID 62 (V): C 177.001 177.001 177.242 -0.241 RESID 62 (V): CA 63.379 63.379 64.358 -0.979 RESID 62 (V): CB 31.839 31.839 31.349 0.489 RESID 62 (V): H 8.077 8.077 7.799 0.278 RESID 63 (K): N 122.802 122.802 121.137 1.665 RESID 63 (K): HA 3.284 3.284 3.627 -0.343 RESID 63 (K): C 177.215 177.215 178.433 -1.218 RESID 63 (K): CA 58.637 58.637 59.026 -0.389 RESID 63 (K): CB 31.376 31.376 31.694 -0.318 RESID 63 (K): H 7.065 7.065 7.304 -0.239 RESID 64 (Q): N 115.109 115.109 117.324 -2.215 RESID 64 (Q): HA 4.067 4.067 4.022 0.045 RESID 64 (Q): C 177.275 177.275 178.058 -0.783 RESID 64 (Q): CA 58.142 58.142 57.804 0.338 RESID 64 (Q): CB 27.096 27.096 28.092 -0.996 RESID 64 (Q): H 7.633 7.633 7.932 -0.299 RESID 65 (F): N 117.172 117.172 120.382 -3.210 RESID 65 (F): HA 4.327 4.327 4.248 0.079 RESID 65 (F): C 177.929 177.929 176.376 1.553 RESID 65 (F): CA 58.959 58.959 60.262 -1.303 RESID 65 (F): CB 39.117 39.117 38.999 0.118 RESID 65 (F): H 7.171 7.171 7.917 -0.746 RESID 66 (I): N 120.163 120.163 119.427 0.736 RESID 66 (I): HA 3.263 3.263 2.807 0.456 RESID 66 (I): C 174.811 174.811 177.442 -2.631 RESID 66 (I): CA 65.540 65.540 63.660 1.881 RESID 66 (I): CB 37.624 37.624 36.379 1.245 RESID 66 (I): H 7.381 7.381 7.576 -0.195 RESID 67 (D): N 112.431 112.431 118.285 -5.854 RESID 67 (D): HA 4.223 4.223 4.299 -0.076 RESID 67 (D): C 177.672 177.672 178.099 -0.427 RESID 67 (D): CA 57.242 57.242 56.486 0.756 RESID 67 (D): CB 39.807 39.807 40.536 -0.729 RESID 67 (D): H 7.014 7.014 7.783 -0.769 RESID 68 (R): N 113.824 113.824 117.246 -3.422 RESID 68 (R): HA 4.257 4.257 4.157 0.100 RESID 68 (R): C 174.692 174.692 176.278 -1.586 RESID 68 (R): CA 55.374 55.374 55.932 -0.558 RESID 68 (R): CB 31.191 31.191 30.571 0.620 RESID 68 (R): H 6.901 6.901 7.262 -0.361 RESID 69 (K): N 118.878 118.878 116.162 2.716 RESID 69 (K): HA 4.238 4.238 2.822 1.416 RESID 69 (K): C 174.137 174.137 175.090 -0.953 RESID 69 (K): CA 56.617 56.617 56.594 0.023 RESID 69 (K): CB 28.499 28.499 30.550 -2.051 RESID 69 (K): H 7.576 7.576 7.427 0.149 RESID 70 (A): N 122.931 122.931 121.384 1.547 RESID 70 (A): HA 4.576 4.576 4.267 0.309 RESID 70 (A): C 177.429 177.429 177.747 -0.318 RESID 70 (A): CA 48.979 48.979 51.081 -2.102 RESID 70 (A): CB 17.116 17.116 17.137 -0.021 RESID 70 (A): H 8.021 8.021 7.373 0.648 RESID 71 (W): N 119.538 119.538 122.686 -3.148 RESID 71 (W): HA 4.464 4.464 4.588 -0.124 RESID 71 (W): C 175.088 175.088 176.093 -1.005 RESID 71 (W): CA 61.247 61.247 60.833 0.414 RESID 71 (W): CB 27.683 27.683 27.387 0.296 RESID 71 (W): H 7.039 7.039 7.609 -0.570 RESID 72 (P): C 179.767 179.767 178.329 1.438 RESID 72 (P): CA 65.943 65.943 64.770 1.173 RESID 72 (P): CB 29.987 29.987 31.568 -1.581 RESID 74 (L): HA 3.888 3.888 3.974 -0.086 RESID 74 (L): CA 53.960 53.960 57.310 -3.350 RESID 74 (L): CB 42.570 42.570 41.383 1.187 RESID 74 (L): H 7.243 7.243 7.687 -0.444 RESID 75 (Q): N 112.641 112.641 118.351 -5.710 RESID 75 (Q): HA 3.960 3.960 3.823 0.137 RESID 75 (Q): C 177.566 177.566 177.936 -0.370 RESID 75 (Q): CA 62.216 62.216 59.511 2.705 RESID 75 (Q): H 7.778 7.778 8.049 -0.271 RESID 76 (N): N 122.906 122.906 117.736 5.170 RESID 76 (N): HA 4.476 4.476 4.476 0.000 RESID 76 (N): C 179.848 179.848 177.535 2.313 RESID 76 (N): CA 58.720 58.720 56.095 2.625 RESID 76 (N): CB 36.814 36.814 38.280 -1.466 RESID 76 (N): H 7.840 7.840 7.695 0.145 RESID 77 (D): N 122.220 122.220 121.181 1.039 RESID 77 (D): HA 4.456 4.456 4.301 0.155 RESID 77 (D): C 178.326 178.326 178.947 -0.621 RESID 77 (D): CA 58.238 58.238 57.770 0.468 RESID 77 (D): CB 41.976 41.976 40.767 1.209 RESID 77 (D): H 8.751 8.751 7.924 0.827 RESID 78 (L): N 117.943 117.943 120.029 -2.086 RESID 78 (L): HA 4.011 4.011 3.954 0.057 RESID 78 (L): C 178.037 178.037 178.922 -0.885 RESID 78 (L): CA 58.337 58.337 57.973 0.364 RESID 78 (L): CB 43.220 43.220 41.963 1.257 RESID 78 (L): H 8.679 8.679 8.521 0.158 RESID 79 (R): N 115.864 115.864 118.844 -2.980 RESID 79 (R): HA 3.986 3.986 4.025 -0.039 RESID 79 (R): C 179.640 179.640 178.939 0.701 RESID 79 (R): CA 59.449 59.449 59.310 0.139 RESID 79 (R): CB 30.038 30.038 30.039 -0.001 RESID 79 (R): H 8.019 8.019 7.712 0.307 RESID 80 (L): N 120.372 120.372 120.606 -0.234 RESID 80 (L): HA 3.921 3.921 4.072 -0.151 RESID 80 (L): C 178.661 178.661 178.940 -0.279 RESID 80 (L): CA 57.886 57.886 58.474 -0.588 RESID 80 (L): CB 42.408 42.408 41.746 0.662 RESID 80 (L): H 7.417 7.417 8.391 -0.974 RESID 81 (R): N 114.977 114.977 118.428 -3.451 RESID 81 (R): HA 3.915 3.915 4.071 -0.156 RESID 81 (R): C 179.411 179.411 178.573 0.838 RESID 81 (R): CA 57.912 57.912 59.436 -1.524 RESID 81 (R): CB 29.374 29.374 29.941 -0.567 RESID 81 (R): H 8.397 8.397 7.539 0.858 RESID 82 (A): N 119.805 119.805 122.558 -2.753 RESID 82 (A): HA 4.181 4.181 3.848 0.333 RESID 82 (A): C 179.414 179.414 179.488 -0.074 RESID 82 (A): CA 55.488 55.488 55.265 0.223 RESID 82 (A): CB 18.698 18.698 18.024 0.674 RESID 82 (A): H 9.140 9.140 8.570 0.570 RESID 83 (S): N 114.702 114.702 115.723 -1.021 RESID 83 (S): HA 4.253 4.253 4.083 0.170 RESID 83 (S): C 179.787 179.787 176.355 3.432 RESID 83 (S): CA 61.927 61.927 62.442 -0.515 RESID 83 (S): CB 62.704 62.704 63.119 -0.415 RESID 83 (S): H 7.751 7.751 8.075 -0.324 RESID 84 (Y): N 113.337 113.337 123.005 -9.668 RESID 84 (Y): HA 3.286 3.286 4.448 -1.162 RESID 84 (Y): C 175.253 175.253 177.440 -2.187 RESID 84 (Y): CA 59.142 59.142 61.931 -2.789 RESID 84 (Y): CB 42.023 42.023 38.756 3.267 RESID 84 (Y): H 7.045 7.045 7.769 -0.724 RESID 85 (L): N 121.592 121.592 121.074 0.518 RESID 85 (L): HA 3.793 3.793 4.239 -0.446 RESID 85 (L): C 177.337 177.337 178.624 -1.287 RESID 85 (L): CA 59.137 59.137 57.797 1.340 RESID 85 (L): CB 41.724 41.724 41.812 -0.088 RESID 85 (L): H 7.817 7.817 8.635 -0.818 RESID 86 (R): N 115.275 115.275 119.249 -3.974 RESID 86 (R): HA 3.836 3.836 3.896 -0.060 RESID 86 (R): C 178.060 178.060 178.972 -0.912 RESID 86 (R): CA 60.211 60.211 59.120 1.091 RESID 86 (R): CB 30.005 30.005 29.607 0.398 RESID 86 (R): H 8.091 8.091 8.516 -0.425 RESID 87 (Y): N 115.945 115.945 119.439 -3.494 RESID 87 (Y): HA 4.340 4.340 4.233 0.107 RESID 87 (Y): C 177.599 177.599 178.271 -0.672 RESID 87 (Y): CA 56.443 56.443 60.546 -4.103 RESID 87 (Y): CB 38.864 38.864 37.577 1.287 RESID 87 (Y): H 8.164 8.164 7.811 0.353 RESID 88 (D): N 120.649 120.649 120.687 -0.038 RESID 88 (D): HA 4.440 4.440 4.371 0.069 RESID 88 (D): C 178.265 178.265 178.780 -0.515 RESID 88 (D): CA 57.924 57.924 57.656 0.268 RESID 88 (D): CB 42.144 42.144 40.707 1.437 RESID 88 (D): H 8.021 8.021 8.485 -0.464 RESID 89 (L): N 118.115 118.115 119.568 -1.453 RESID 89 (L): HA 4.003 4.003 4.045 -0.042 RESID 89 (L): C 178.075 178.075 178.684 -0.609 RESID 89 (L): CA 58.794 58.794 57.676 1.118 RESID 89 (L): CB 42.181 42.181 41.158 1.023 RESID 89 (L): H 8.665 8.665 8.650 0.015 RESID 90 (K): N 115.802 115.802 118.087 -2.285 RESID 90 (K): HA 3.980 3.980 4.070 -0.090 RESID 90 (K): C 179.669 179.669 178.960 0.709 RESID 90 (K): CA 60.118 60.118 58.959 1.159 RESID 90 (K): CB 31.763 31.763 31.946 -0.183 RESID 90 (K): H 8.002 8.002 7.718 0.284 RESID 91 (T): N 117.273 117.273 116.130 1.143 RESID 91 (T): HA 3.838 3.838 4.259 -0.421 RESID 91 (T): C 179.536 179.536 176.902 2.634 RESID 91 (T): CA 66.719 66.719 65.559 1.160 RESID 91 (T): CB 68.426 68.426 68.966 -0.540 RESID 91 (T): H 7.365 7.365 7.721 -0.356 RESID 92 (V): N 118.866 118.866 123.513 -4.647 RESID 92 (V): HA 3.419 3.419 3.956 -0.537 RESID 92 (V): C 178.807 178.807 178.588 0.219 RESID 92 (V): CA 67.210 67.210 66.566 0.644 RESID 92 (V): CB 32.308 32.308 31.499 0.809 RESID 92 (V): H 7.964 7.964 8.183 -0.219 RESID 93 (I): N 118.869 118.869 113.935 4.934 RESID 93 (I): HA 3.378 3.378 3.799 -0.421 RESID 93 (I): C 178.037 178.037 176.536 1.501 RESID 93 (I): CA 66.531 66.531 63.745 2.786 RESID 93 (I): CB 38.361 38.361 36.857 1.504 RESID 93 (I): H 8.976 8.976 7.802 1.174 RESID 94 (S): N 112.225 112.225 116.378 -4.153 RESID 94 (S): HA 4.195 4.195 4.322 -0.127 RESID 94 (S): C 174.264 174.264 175.411 -1.147 RESID 94 (S): CA 61.516 61.516 60.453 1.063 RESID 94 (S): CB 62.949 62.949 62.962 -0.013 RESID 94 (S): H 7.757 7.757 7.809 -0.052 RESID 95 (A): N 121.015 121.015 123.965 -2.950 RESID 95 (A): HA 4.556 4.556 4.120 0.436 RESID 95 (A): C 177.789 177.789 177.667 0.122 RESID 95 (A): CA 51.612 51.612 54.130 -2.518 RESID 95 (A): CB 19.864 19.864 19.423 0.441 RESID 95 (A): H 7.159 7.159 7.838 -0.679 RESID 96 (K): N 120.570 120.570 116.869 3.701 RESID 96 (K): HA 3.883 3.883 4.698 -0.815 RESID 96 (K): C 174.077 174.077 174.192 -0.115 RESID 96 (K): CA 53.400 53.400 52.941 0.459 RESID 96 (K): CB 32.224 32.224 33.591 -1.367 RESID 96 (K): H 7.439 7.439 7.932 -0.493 RESID 97 (P): HA 4.548 4.548 4.663 -0.115 RESID 97 (P): C 177.275 177.275 176.068 1.207 RESID 97 (P): CA 62.529 62.529 62.591 -0.062 RESID 97 (P): CB 32.498 32.498 31.157 1.341 RESID 98 (K): N 120.567 120.567 120.566 0.001 RESID 98 (K): HA 3.842 3.842 4.447 -0.605 RESID 98 (K): C 178.098 178.098 177.908 0.190 RESID 98 (K): CA 60.907 60.907 54.818 6.089 RESID 98 (K): CB 32.911 32.911 32.438 0.473 RESID 98 (K): H 8.627 8.627 7.852 0.775 RESID 99 (D): N 117.836 117.836 121.322 -3.486 RESID 99 (D): HA 4.491 4.491 4.387 0.104 RESID 99 (D): C 178.051 178.051 178.169 -0.118 RESID 99 (D): CA 57.211 57.211 57.453 -0.242 RESID 99 (D): CB 39.740 39.740 40.640 -0.900 RESID 99 (D): H 8.946 8.946 8.497 0.449 RESID 100 (E): N 120.622 120.622 118.457 2.165 RESID 100 (E): HA 4.331 4.331 4.029 0.302 RESID 100 (E): C 178.194 178.194 178.399 -0.205 RESID 100 (E): CA 57.991 57.991 58.608 -0.617 RESID 100 (E): CB 31.097 31.097 28.808 2.288 RESID 100 (E): H 7.844 7.844 8.839 -0.995 RESID 101 (K): N 120.722 120.722 120.625 0.097 RESID 101 (K): HA 3.845 3.845 3.911 -0.066 RESID 101 (K): C 178.250 178.250 178.454 -0.204 RESID 101 (K): CA 60.617 60.617 59.608 1.009 RESID 101 (K): CB 32.857 32.857 32.279 0.578 RESID 101 (K): H 8.340 8.340 7.866 0.474 RESID 102 (K): N 117.984 117.984 119.041 -1.057 RESID 102 (K): HA 4.118 4.118 4.101 0.017 RESID 102 (K): C 179.027 179.027 178.765 0.262 RESID 102 (K): CA 59.678 59.678 58.888 0.790 RESID 102 (K): CB 32.471 32.471 31.915 0.556 RESID 102 (K): H 7.837 7.837 7.703 0.134 RESID 103 (S): N 113.241 113.241 115.575 -2.334 RESID 103 (S): HA 4.307 4.307 4.237 0.070 RESID 103 (S): C 177.670 177.670 176.897 0.773 RESID 103 (S): CA 61.695 61.695 61.397 0.298 RESID 103 (S): CB 62.531 62.531 62.950 -0.419 RESID 103 (S): H 7.995 7.995 7.529 0.466 RESID 104 (L): N 121.281 121.281 121.737 -0.456 RESID 104 (L): HA 4.242 4.242 4.189 0.053 RESID 104 (L): C 179.883 179.883 178.505 1.378 RESID 104 (L): CA 57.958 57.958 57.656 0.302 RESID 104 (L): CB 41.934 41.934 41.770 0.164 RESID 104 (L): H 8.066 8.066 8.589 -0.523 RESID 105 (Q): N 122.396 122.396 118.286 4.110 RESID 105 (Q): HA 4.069 4.069 4.019 0.050 RESID 105 (Q): C 178.833 178.833 178.449 0.384 RESID 105 (Q): CA 59.586 59.586 58.706 0.880 RESID 105 (Q): CB 28.160 28.160 28.253 -0.093 RESID 105 (Q): H 8.965 8.965 8.007 0.958 RESID 106 (E): N 120.590 120.590 119.797 0.793 RESID 106 (E): HA 4.138 4.138 4.153 -0.015 RESID 106 (E): C 179.631 179.631 179.007 0.624 RESID 106 (E): CA 59.582 59.582 59.190 0.392 RESID 106 (E): CB 29.476 29.476 29.036 0.440 RESID 106 (E): H 8.199 8.199 8.130 0.069 RESID 107 (L): N 119.888 119.888 120.549 -0.661 RESID 107 (L): HA 4.150 4.150 4.173 -0.023 RESID 107 (L): C 179.661 179.661 179.134 0.527 RESID 107 (L): CA 57.706 57.706 57.455 0.251 RESID 107 (L): CB 42.464 42.464 41.784 0.680 RESID 107 (L): H 7.953 7.953 7.516 0.437 RESID 108 (T): N 115.260 115.260 117.033 -1.773 RESID 108 (T): HA 4.299 4.299 3.935 0.364 RESID 108 (T): C 176.166 176.166 177.033 -0.867 RESID 108 (T): CA 67.673 67.673 67.456 0.217 RESID 108 (T): CB 67.465 67.465 68.517 -1.052 RESID 108 (T): H 8.645 8.645 8.458 0.187 RESID 109 (S): N 118.325 118.325 117.023 1.302 RESID 109 (S): HA 4.151 4.151 4.156 -0.005 RESID 109 (S): C 177.444 177.444 175.841 1.603 RESID 109 (S): CA 61.720 61.720 62.048 -0.328 RESID 109 (S): CB 62.277 62.277 62.902 -0.625 RESID 109 (S): H 8.285 8.285 8.242 0.043 RESID 110 (K): N 122.423 122.423 122.907 -0.484 RESID 110 (K): HA 4.128 4.128 4.088 0.040 RESID 110 (K): C 178.884 178.884 178.604 0.280 RESID 110 (K): CA 59.819 59.819 59.301 0.518 RESID 110 (K): CB 32.401 32.401 32.527 -0.126 RESID 110 (K): H 7.582 7.582 7.786 -0.204 RESID 111 (L): N 120.270 120.270 120.272 -0.002 RESID 111 (L): HA 4.086 4.086 4.064 0.022 RESID 111 (L): C 177.917 177.917 178.837 -0.920 RESID 111 (L): CA 57.832 57.832 57.799 0.033 RESID 111 (L): CB 41.085 41.085 42.220 -1.135 RESID 111 (L): H 7.947 7.947 8.441 -0.494 RESID 112 (F): N 116.713 116.713 116.938 -0.225 RESID 112 (F): HA 4.296 4.296 4.235 0.061 RESID 112 (F): C 177.965 177.965 177.968 -0.003 RESID 112 (F): CA 62.640 62.640 60.880 1.760 RESID 112 (F): CB 37.213 37.213 38.123 -0.909 RESID 112 (F): H 8.697 8.697 8.066 0.631 RESID 113 (S): N 116.862 116.862 114.770 2.092 RESID 113 (S): HA 4.470 4.470 4.201 0.269 RESID 113 (S): C 176.759 176.759 176.483 0.276 RESID 113 (S): CA 62.121 62.121 61.551 0.570 RESID 113 (S): CB 62.139 62.139 62.577 -0.438 RESID 113 (S): H 8.110 8.110 8.040 0.070 RESID 114 (S): N 119.109 119.109 118.167 0.942 RESID 114 (S): HA 4.295 4.295 4.418 -0.123 RESID 114 (S): C 176.318 176.318 176.420 -0.102 RESID 114 (S): CA 62.939 62.939 61.864 1.075 RESID 114 (S): CB 63.178 63.178 62.951 0.227 RESID 114 (S): H 8.165 8.165 7.578 0.587 RESID 115 (I): N 123.838 123.838 123.402 0.436 RESID 115 (I): HA 3.641 3.641 3.586 0.055 RESID 115 (I): C 179.528 179.528 177.388 2.140 RESID 115 (I): CA 66.148 66.148 65.632 0.516 RESID 115 (I): CB 37.727 37.727 37.677 0.050 RESID 115 (I): H 8.135 8.135 7.445 0.690 RESID 116 (D): N 120.581 120.581 119.858 0.723 RESID 116 (D): HA 4.439 4.439 4.400 0.039 RESID 116 (D): C 179.669 179.669 178.501 1.168 RESID 116 (D): CA 57.699 57.699 57.535 0.164 RESID 116 (D): CB 39.584 39.584 41.111 -1.527 RESID 116 (D): H 8.131 8.131 8.245 -0.114 RESID 117 (N): N 119.439 119.439 118.372 1.067 RESID 117 (N): HA 4.320 4.320 4.452 -0.132 RESID 117 (N): C 177.334 177.334 176.984 0.350 RESID 117 (N): CA 55.653 55.653 54.870 0.783 RESID 117 (N): CB 36.116 36.116 37.653 -1.537 RESID 117 (N): H 7.953 7.953 7.922 0.031 RESID 118 (L): N 125.510 125.510 121.545 3.965 RESID 118 (L): HA 4.244 4.244 4.193 0.051 RESID 118 (L): C 176.811 176.811 177.887 -1.076 RESID 118 (L): CA 57.769 57.769 57.900 -0.131 RESID 118 (L): CB 40.877 40.877 41.981 -1.104 RESID 118 (L): H 8.352 8.352 7.678 0.674 RESID 119 (D): N 120.222 120.222 120.198 0.024 RESID 119 (D): HA 4.125 4.125 4.233 -0.108 RESID 119 (D): C 178.310 178.310 178.157 0.153 RESID 119 (D): CA 57.940 57.940 57.165 0.775 RESID 119 (D): CB 41.848 41.848 40.708 1.140 RESID 119 (D): H 8.579 8.579 8.056 0.523 RESID 120 (H): N 117.587 117.587 118.971 -1.384 RESID 120 (H): HA 4.115 4.115 4.271 -0.156 RESID 120 (H): C 176.573 176.573 177.696 -1.123 RESID 120 (H): CA 60.844 60.844 59.855 0.989 RESID 120 (H): CB 29.010 29.010 29.631 -0.621 RESID 120 (H): H 8.170 8.170 8.178 -0.008 RESID 121 (A): N 121.398 121.398 121.763 -0.365 RESID 121 (A): HA 3.994 3.994 4.213 -0.219 RESID 121 (A): C 178.239 178.239 178.797 -0.558 RESID 121 (A): CA 54.800 54.800 55.082 -0.282 RESID 121 (A): CB 17.844 17.844 18.625 -0.781 RESID 121 (A): H 8.168 8.168 8.302 -0.134 RESID 122 (A): N 117.609 117.609 121.168 -3.559 RESID 122 (A): HA 3.871 3.871 4.587 -0.716 RESID 122 (A): C 179.738 179.738 179.942 -0.204 RESID 122 (A): CA 54.459 54.459 55.438 -0.979 RESID 122 (A): CB 19.320 19.320 18.434 0.886 RESID 122 (A): H 7.822 7.822 7.940 -0.118 RESID 123 (K): N 122.148 122.148 117.482 4.666 RESID 123 (K): HA 3.811 3.811 4.156 -0.345 RESID 123 (K): C 178.828 178.828 178.231 0.597 RESID 123 (K): CA 59.565 59.565 58.511 1.054 RESID 123 (K): CB 32.068 32.068 32.710 -0.642 RESID 123 (K): H 8.062 8.062 7.633 0.429 RESID 124 (I): N 108.686 108.686 118.472 -9.786 RESID 124 (I): HA 4.128 4.128 3.924 0.204 RESID 124 (I): C 174.838 174.838 174.799 0.039 RESID 124 (I): CA 61.063 61.063 61.064 -0.001 RESID 124 (I): CB 37.200 37.200 38.312 -1.111 RESID 124 (I): H 7.457 7.457 7.812 -0.355 RESID 125 (K): N 120.011 120.011 116.554 3.457 RESID 125 (K): HA 4.294 4.294 2.532 1.762 RESID 125 (K): C 174.814 174.814 174.908 -0.094 RESID 125 (K): CA 55.940 55.940 56.681 -0.741 RESID 125 (K): CB 28.903 28.903 28.371 0.532 RESID 125 (K): H 7.121 7.121 7.131 -0.010 RESID 126 (S): N 111.274 111.274 115.542 -4.268 RESID 126 (S): HA 5.103 5.103 4.785 0.318 RESID 126 (S): C 173.482 173.482 173.634 -0.152 RESID 126 (S): CA 53.133 53.133 54.668 -1.535 RESID 126 (S): CB 63.518 63.518 64.354 -0.836 RESID 126 (S): H 7.274 7.274 7.680 -0.406 RESID 127 (P): HA 4.480 4.480 4.576 -0.096 RESID 127 (P): C 179.083 179.083 178.735 0.348 RESID 127 (P): CA 65.872 65.872 64.779 1.093 RESID 127 (P): CB 32.537 32.537 32.436 0.101 RESID 128 (T): N 109.654 109.654 114.769 -5.115 RESID 128 (T): HA 4.145 4.145 4.136 0.009 RESID 128 (T): C 178.503 178.503 176.736 1.767 RESID 128 (T): CA 65.146 65.146 66.220 -1.074 RESID 128 (T): CB 67.844 67.844 68.352 -0.508 RESID 128 (T): H 7.833 7.833 8.313 -0.480 RESID 129 (E): N 122.672 122.672 122.369 0.303 RESID 129 (E): HA 4.096 4.096 3.775 0.321 RESID 129 (E): C 178.122 178.122 178.456 -0.334 RESID 129 (E): CA 58.732 58.732 59.555 -0.823 RESID 129 (E): CB 30.403 30.403 29.350 1.053 RESID 129 (E): H 8.077 8.077 7.696 0.381 RESID 130 (A): N 122.154 122.154 122.931 -0.777 RESID 130 (A): HA 4.060 4.060 4.241 -0.181 RESID 130 (A): C 179.145 179.145 179.820 -0.675 RESID 130 (A): CA 55.514 55.514 55.762 -0.248 RESID 130 (A): CB 18.188 18.188 18.578 -0.390 RESID 130 (A): H 8.733 8.733 8.235 0.498 RESID 131 (E): N 117.714 117.714 118.786 -1.072 RESID 131 (E): HA 4.073 4.073 4.091 -0.018 RESID 131 (E): C 179.714 179.714 179.274 0.440 RESID 131 (E): CA 60.181 60.181 59.566 0.615 RESID 131 (E): CB 29.454 29.454 29.592 -0.138 RESID 131 (E): H 8.348 8.348 8.533 -0.185 RESID 132 (K): N 120.922 120.922 120.870 0.052 RESID 132 (K): HA 4.042 4.042 4.076 -0.034 RESID 132 (K): C 180.047 180.047 179.380 0.667 RESID 132 (K): CA 59.034 59.034 59.228 -0.194 RESID 132 (K): CB 32.176 32.176 32.144 0.032 RESID 132 (K): H 7.595 7.595 7.751 -0.156 RESID 133 (Y): N 116.687 116.687 119.080 -2.393 RESID 133 (Y): HA 4.475 4.475 4.268 0.207 RESID 133 (Y): C 179.167 179.167 178.518 0.649 RESID 133 (Y): CA 62.581 62.581 60.627 1.954 RESID 133 (Y): CB 36.957 36.957 37.878 -0.921 RESID 133 (Y): H 8.568 8.568 8.460 0.108 RESID 134 (Y): N 126.966 126.966 122.200 4.766 RESID 134 (Y): HA 4.180 4.180 4.195 -0.015 RESID 134 (Y): C 176.382 176.382 177.628 -1.246 RESID 134 (Y): CA 63.329 63.329 61.697 1.632 RESID 134 (Y): CB 38.054 38.054 38.202 -0.148 RESID 134 (Y): H 9.591 9.591 8.878 0.713 RESID 135 (G): N 106.437 106.437 105.986 0.451 RESID 135 (G): C 177.239 177.239 176.113 1.126 RESID 135 (G): CA 47.426 47.426 47.061 0.365 RESID 135 (G): H 8.182 8.182 8.269 -0.087 RESID 136 (Q): N 119.338 119.338 121.381 -2.043 RESID 136 (Q): HA 4.150 4.150 4.008 0.142 RESID 136 (Q): C 177.682 177.682 178.823 -1.141 RESID 136 (Q): CA 59.093 59.093 59.171 -0.078 RESID 136 (Q): CB 28.789 28.789 28.850 -0.061 RESID 136 (Q): H 7.615 7.615 8.099 -0.484 RESID 137 (T): N 118.566 118.566 118.015 0.551 RESID 137 (T): HA 4.131 4.131 3.954 0.177 RESID 137 (T): C 177.307 177.307 176.347 0.960 RESID 137 (T): CA 68.317 68.317 67.324 0.993 RESID 137 (T): CB 67.191 67.191 68.668 -1.477 RESID 137 (T): H 8.053 8.053 8.171 -0.118 RESID 138 (V): N 121.457 121.457 122.182 -0.725 RESID 138 (V): HA 3.191 3.191 3.339 -0.148 RESID 138 (V): C 177.718 177.718 177.478 0.240 RESID 138 (V): CA 67.231 67.231 67.395 -0.164 RESID 138 (V): CB 31.430 31.430 31.153 0.277 RESID 138 (V): H 8.324 8.324 8.417 -0.093 RESID 139 (S): N 113.316 113.316 114.700 -1.384 RESID 139 (S): HA 4.189 4.189 4.115 0.074 RESID 139 (S): C 177.385 177.385 176.930 0.455 RESID 139 (S): CA 61.748 61.748 61.879 -0.131 RESID 139 (S): CB 62.475 62.475 62.699 -0.224 RESID 139 (S): H 7.481 7.481 8.019 -0.538 RESID 140 (N): N 119.386 119.386 120.539 -1.153 RESID 140 (N): HA 4.546 4.546 4.511 0.035 RESID 140 (N): C 178.003 178.003 178.094 -0.091 RESID 140 (N): CA 55.941 55.941 56.399 -0.458 RESID 140 (N): CB 38.909 38.909 38.581 0.328 RESID 140 (N): H 8.467 8.467 7.916 0.551 RESID 141 (I): N 123.371 123.371 121.342 2.029 RESID 141 (I): HA 3.549 3.549 3.615 -0.066 RESID 141 (I): C 177.242 177.242 177.581 -0.339 RESID 141 (I): CA 65.195 65.195 65.776 -0.581 RESID 141 (I): CB 36.316 36.316 37.800 -1.484 RESID 141 (I): H 9.189 9.189 8.560 0.629 RESID 142 (N): N 119.151 119.151 118.005 1.146 RESID 142 (N): HA 4.445 4.445 4.365 0.080 RESID 142 (N): C 178.762 178.762 177.645 1.117 RESID 142 (N): CA 56.454 56.454 56.655 -0.201 RESID 142 (N): CB 37.264 37.264 38.325 -1.061 RESID 142 (N): H 8.288 8.288 8.386 -0.098 RESID 143 (E): N 119.853 119.853 119.526 0.327 RESID 143 (E): HA 4.145 4.145 4.057 0.088 RESID 143 (E): C 179.037 179.037 179.222 -0.185 RESID 143 (E): CA 59.643 59.643 59.579 0.064 RESID 143 (E): CB 29.635 29.635 29.625 0.010 RESID 143 (E): H 7.800 7.800 8.047 -0.247 RESID 144 (V): N 119.901 119.901 120.471 -0.570 RESID 144 (V): HA 3.491 3.491 3.762 -0.271 RESID 144 (V): C 177.908 177.908 178.318 -0.410 RESID 144 (V): CA 66.941 66.941 66.152 0.789 RESID 144 (V): CB 31.571 31.571 31.609 -0.038 RESID 144 (V): H 7.919 7.919 8.041 -0.122 RESID 145 (L): N 118.426 118.426 120.253 -1.827 RESID 145 (L): HA 3.916 3.916 4.063 -0.147 RESID 145 (L): C 180.097 180.097 179.036 1.061 RESID 145 (L): CA 58.156 58.156 57.711 0.445 RESID 145 (L): CB 40.967 40.967 41.394 -0.427 RESID 145 (L): H 8.982 8.982 8.240 0.742 RESID 146 (A): N 119.677 119.677 121.270 -1.593 RESID 146 (A): HA 4.194 4.194 4.023 0.171 RESID 146 (A): C 179.476 179.476 179.325 0.151 RESID 146 (A): CA 54.735 54.735 54.852 -0.117 RESID 146 (A): CB 17.929 17.929 18.534 -0.605 RESID 146 (A): H 7.513 7.513 7.945 -0.432 RESID 147 (K): N 116.071 116.071 116.628 -0.557 RESID 147 (K): HA 4.381 4.381 4.204 0.177 RESID 147 (K): C 177.596 177.596 177.186 0.410 RESID 147 (K): CA 55.357 55.357 58.025 -2.668 RESID 147 (K): CB 32.716 32.716 32.569 0.147 RESID 147 (K): H 7.600 7.600 7.509 0.091 RESID 148 (L): N 119.200 119.200 117.143 2.057 RESID 148 (L): HA 4.197 4.197 4.420 -0.223 RESID 148 (L): C 177.001 177.001 176.747 0.254 RESID 148 (L): CA 55.952 55.952 54.005 1.947 RESID 148 (L): CB 42.332 42.332 42.192 0.140 RESID 148 (L): H 7.664 7.664 7.431 0.233 N HA C CA CB H RESID 3 (R): 4.903 -0.052 0.812 -1.308 3.383 0.155 RESID 4 (P): ----- -0.119 0.714 -0.199 -1.174 ----- RESID 5 (I): 4.515 -0.359 0.401 1.437 -2.594 0.004 RESID 6 (V): -2.114 -0.049 0.881 -0.934 2.277 -0.435 RESID 7 (V): 4.025 -0.189 0.095 -0.372 -1.135 0.379 RESID 8 (G): 5.552 ----- -0.653 0.383 ----- 0.675 RESID 9 (P): ----- ----- -0.995 -0.070 -0.421 ----- RESID 10 (P): ----- ----- -1.194 -0.412 -0.881 ----- RESID 11 (P): ----- ----- -0.755 0.120 -0.241 ----- RESID 12 (P): ----- -0.067 0.338 -0.383 1.654 ----- RESID 13 (L): 2.112 0.410 1.450 0.005 1.417 0.219 RESID 14 (S): 1.785 -0.036 -0.033 -0.731 -0.046 0.212 RESID 15 (G): 3.313 ----- 1.193 0.677 ----- 1.046 RESID 16 (G): -0.110 ----- -0.148 -0.300 ----- -0.230 RESID 17 (L): -1.623 -0.237 0.465 1.531 -1.398 0.476 RESID 18 (P): ----- -0.085 1.221 0.920 -1.560 ----- RESID 19 (G): 2.642 ----- 0.006 -0.408 ----- 0.301 RESID 20 (T): 0.485 0.194 0.111 -1.284 0.549 0.114 RESID 21 (E): 3.253 -0.309 2.259 1.596 -3.001 0.697 RESID 22 (N): -0.481 -0.273 -0.090 0.553 -2.267 0.126 RESID 23 (S): 2.939 0.120 -0.176 -1.641 0.309 -0.328 RESID 24 (D): 4.548 -0.072 0.889 0.217 -0.837 0.255 RESID 25 (Q): -0.895 -0.264 1.853 0.745 -3.059 0.085 RESID 26 (A): -2.071 -0.049 0.311 -0.336 -0.759 -0.441 RESID 27 (R): -2.176 0.157 0.214 -1.169 0.099 -0.419 RESID 28 (D): 5.022 0.125 1.106 -0.419 -0.541 0.513 RESID 29 (G): 1.800 ----- -0.006 0.794 ----- -0.042 RESID 30 (T): 0.799 0.082 -0.551 -0.272 -0.103 -0.185 RESID 31 (L): 3.819 0.465 0.686 -1.305 0.514 0.502 RESID 32 (P): ----- -0.067 -0.808 1.268 -0.966 ----- RESID 33 (Y): 0.126 0.256 -1.346 -1.571 0.741 -0.221 RESID 34 (T): 7.713 0.537 -1.296 -0.724 2.313 0.097 RESID 35 (K): 1.411 0.042 ----- -2.762 -0.040 0.626 RESID 36 (D): ----- -0.535 0.148 2.036 1.277 -0.047 RESID 37 (R): -2.384 -0.444 -0.471 0.736 0.086 0.601 RESID 38 (F): 1.352 -0.245 2.009 2.100 0.605 -0.872 RESID 39 (Y): 0.951 -0.004 2.496 -2.561 1.806 -0.178 RESID 40 (L): -1.403 -0.163 ----- 0.780 -2.304 0.784 RESID 41 (Q): ----- ----- 0.299 0.921 -1.563 ----- RESID 42 (P): ----- 0.317 -0.231 0.701 -0.023 ----- RESID 43 (L): 3.338 0.755 -1.687 -1.613 3.952 0.531 RESID 44 (P): ----- ----- -0.752 0.535 -0.401 ----- RESID 45 (P): ----- -0.340 -0.140 1.700 0.621 ----- RESID 46 (T): -1.280 -0.088 0.155 -0.136 -0.795 0.609 RESID 47 (E): 2.008 0.059 2.383 1.064 1.554 -0.620 RESID 48 (A): 3.229 -0.155 0.392 0.293 -0.150 1.586 RESID 49 (A): -1.583 -0.173 -1.048 0.159 -0.471 0.142 RESID 50 (Q): -3.155 0.042 -0.203 -0.671 -0.828 -0.487 RESID 51 (R): 2.303 -0.165 -0.087 0.713 -1.023 -0.371 RESID 52 (A): 0.958 -0.154 0.141 -1.068 -1.106 0.328 RESID 53 (K): -2.026 -0.223 1.197 0.448 0.088 -0.051 RESID 54 (V): 1.904 -0.053 1.462 0.861 0.038 -0.000 RESID 55 (S): 2.364 0.036 -0.167 0.447 -0.690 0.322 RESID 56 (A): -1.465 -0.328 -0.898 0.902 -0.663 0.844 RESID 57 (S): -1.691 0.125 0.426 0.192 -0.140 0.051 RESID 58 (E): 0.049 0.061 1.916 0.281 3.400 0.215 RESID 59 (I): 2.523 -0.077 -0.105 1.686 -1.407 0.640 RESID 60 (L): -2.266 -0.027 2.017 0.638 -0.595 -0.172 RESID 61 (N): -2.457 0.281 -0.329 -1.151 -0.258 -0.135 RESID 62 (V): -3.341 0.519 -0.241 -0.979 0.489 0.278 RESID 63 (K): 1.665 -0.343 -1.218 -0.389 -0.318 -0.239 RESID 64 (Q): -2.215 0.045 -0.783 0.338 -0.996 -0.299 RESID 65 (F): -3.210 0.079 1.553 -1.303 0.118 -0.746 RESID 66 (I): 0.736 0.456 -2.631 1.881 1.245 -0.195 RESID 67 (D): -5.854 -0.076 -0.427 0.756 -0.729 -0.769 RESID 68 (R): -3.422 0.100 -1.586 -0.558 0.620 -0.361 RESID 69 (K): 2.716 1.416 -0.953 0.023 -2.051 0.149 RESID 70 (A): 1.547 0.309 -0.318 -2.102 -0.021 0.648 RESID 71 (W): -3.148 -0.124 -1.005 0.414 0.296 -0.570 RESID 72 (P): ----- ----- 1.438 1.173 -1.581 ----- RESID 74 (L): ----- -0.086 ----- -3.350 1.187 -0.444 RESID 75 (Q): -5.710 0.137 -0.370 2.705 ----- -0.271 RESID 76 (N): 5.170 0.000 2.313 2.625 -1.466 0.145 RESID 77 (D): 1.039 0.155 -0.621 0.468 1.209 0.827 RESID 78 (L): -2.086 0.057 -0.885 0.364 1.257 0.158 RESID 79 (R): -2.980 -0.039 0.701 0.139 -0.001 0.307 RESID 80 (L): -0.234 -0.151 -0.279 -0.588 0.662 -0.974 RESID 81 (R): -3.451 -0.156 0.838 -1.524 -0.567 0.858 RESID 82 (A): -2.753 0.333 -0.074 0.223 0.674 0.570 RESID 83 (S): -1.021 0.170 3.432 -0.515 -0.415 -0.324 RESID 84 (Y): -9.668 -1.162 -2.187 -2.789 3.267 -0.724 RESID 85 (L): 0.518 -0.446 -1.287 1.340 -0.088 -0.818 RESID 86 (R): -3.974 -0.060 -0.912 1.091 0.398 -0.425 RESID 87 (Y): -3.494 0.107 -0.672 -4.103 1.287 0.353 RESID 88 (D): -0.038 0.069 -0.515 0.268 1.437 -0.464 RESID 89 (L): -1.453 -0.042 -0.609 1.118 1.023 0.015 RESID 90 (K): -2.285 -0.090 0.709 1.159 -0.183 0.284 RESID 91 (T): 1.143 -0.421 2.634 1.160 -0.540 -0.356 RESID 92 (V): -4.647 -0.537 0.219 0.644 0.809 -0.219 RESID 93 (I): 4.934 -0.421 1.501 2.786 1.504 1.174 RESID 94 (S): -4.153 -0.127 -1.147 1.063 -0.013 -0.052 RESID 95 (A): -2.950 0.436 0.122 -2.518 0.441 -0.679 RESID 96 (K): 3.701 -0.815 -0.115 0.459 -1.367 -0.493 RESID 97 (P): ----- -0.115 1.207 -0.062 1.341 ----- RESID 98 (K): 0.001 -0.605 0.190 6.089 0.473 0.775 RESID 99 (D): -3.486 0.104 -0.118 -0.242 -0.900 0.449 RESID 100 (E): 2.165 0.302 -0.205 -0.617 2.288 -0.995 RESID 101 (K): 0.097 -0.066 -0.204 1.009 0.578 0.474 RESID 102 (K): -1.057 0.017 0.262 0.790 0.556 0.134 RESID 103 (S): -2.334 0.070 0.773 0.298 -0.419 0.466 RESID 104 (L): -0.456 0.053 1.378 0.302 0.164 -0.523 RESID 105 (Q): 4.110 0.050 0.384 0.880 -0.093 0.958 RESID 106 (E): 0.793 -0.015 0.624 0.392 0.440 0.069 RESID 107 (L): -0.661 -0.023 0.527 0.251 0.680 0.437 RESID 108 (T): -1.773 0.364 -0.867 0.217 -1.052 0.187 RESID 109 (S): 1.302 -0.005 1.603 -0.328 -0.625 0.043 RESID 110 (K): -0.484 0.040 0.280 0.518 -0.126 -0.204 RESID 111 (L): -0.002 0.022 -0.920 0.033 -1.135 -0.494 RESID 112 (F): -0.225 0.061 -0.003 1.760 -0.909 0.631 RESID 113 (S): 2.092 0.269 0.276 0.570 -0.438 0.070 RESID 114 (S): 0.942 -0.123 -0.102 1.075 0.227 0.587 RESID 115 (I): 0.436 0.055 2.140 0.516 0.050 0.690 RESID 116 (D): 0.723 0.039 1.168 0.164 -1.527 -0.114 RESID 117 (N): 1.067 -0.132 0.350 0.783 -1.537 0.031 RESID 118 (L): 3.965 0.051 -1.076 -0.131 -1.104 0.674 RESID 119 (D): 0.024 -0.108 0.153 0.775 1.140 0.523 RESID 120 (H): -1.384 -0.156 -1.123 0.989 -0.621 -0.008 RESID 121 (A): -0.365 -0.219 -0.558 -0.282 -0.781 -0.134 RESID 122 (A): -3.559 -0.716 -0.204 -0.979 0.886 -0.118 RESID 123 (K): 4.666 -0.345 0.597 1.054 -0.642 0.429 RESID 124 (I): -9.786 0.204 0.039 -0.001 -1.111 -0.355 RESID 125 (K): 3.457 1.762 -0.094 -0.741 0.532 -0.010 RESID 126 (S): -4.268 0.318 -0.152 -1.535 -0.836 -0.406 RESID 127 (P): ----- -0.096 0.348 1.093 0.101 ----- RESID 128 (T): -5.115 0.009 1.767 -1.074 -0.508 -0.480 RESID 129 (E): 0.303 0.321 -0.334 -0.823 1.053 0.381 RESID 130 (A): -0.777 -0.181 -0.675 -0.248 -0.390 0.498 RESID 131 (E): -1.072 -0.018 0.440 0.615 -0.138 -0.185 RESID 132 (K): 0.052 -0.034 0.667 -0.194 0.032 -0.156 RESID 133 (Y): -2.393 0.207 0.649 1.954 -0.921 0.108 RESID 134 (Y): 4.766 -0.015 -1.246 1.632 -0.148 0.713 RESID 135 (G): 0.451 ----- 1.126 0.365 ----- -0.087 RESID 136 (Q): -2.043 0.142 -1.141 -0.078 -0.061 -0.484 RESID 137 (T): 0.551 0.177 0.960 0.993 -1.477 -0.118 RESID 138 (V): -0.725 -0.148 0.240 -0.164 0.277 -0.093 RESID 139 (S): -1.384 0.074 0.455 -0.131 -0.224 -0.538 RESID 140 (N): -1.153 0.035 -0.091 -0.458 0.328 0.551 RESID 141 (I): 2.029 -0.066 -0.339 -0.581 -1.484 0.629 RESID 142 (N): 1.146 0.080 1.117 -0.201 -1.061 -0.098 RESID 143 (E): 0.327 0.088 -0.185 0.064 0.010 -0.247 RESID 144 (V): -0.570 -0.271 -0.410 0.789 -0.038 -0.122 RESID 145 (L): -1.827 -0.147 1.061 0.445 -0.427 0.742 RESID 146 (A): -1.593 0.171 0.151 -0.117 -0.605 -0.432 RESID 147 (K): -0.557 0.177 0.410 -2.668 0.147 0.091 RESID 148 (L): 2.057 -0.223 0.254 1.947 0.140 0.233 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 130 Average Difference: 0.035 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 146 Average Difference: 0.004 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.026 ppm Count: 143 Average Difference: -0.176 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 1.267 ppm Count: 146 Average Difference: -0.142 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 139 Average Difference: 0.061 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 132 Average Difference: -0.072 +/- 0.481 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.314 2.003 RESID 2 (A): HA 4.294 4.294 4.568 -0.274 RESID 2 (A): C 177.285 177.285 176.700 0.585 RESID 2 (A): CA 52.361 52.361 52.169 0.192 RESID 2 (A): CB 19.135 19.135 19.567 -0.432 RESID 2 (A): H 8.532 8.532 8.386 0.146 RESID 3 (R): N 122.153 122.153 120.481 1.672 RESID 3 (R): HA 4.549 4.549 4.627 -0.078 RESID 3 (R): C 174.172 174.172 173.290 0.882 RESID 3 (R): CA 53.157 53.157 54.182 -1.025 RESID 3 (R): CB 33.689 33.689 30.706 2.982 RESID 3 (R): H 8.365 8.365 8.197 0.168 RESID 4 (P): HA 4.421 4.421 4.623 -0.202 RESID 4 (P): C 176.611 176.611 175.881 0.730 RESID 4 (P): CA 62.896 62.896 63.095 -0.199 RESID 4 (P): CB 31.678 31.678 32.213 -0.535 RESID 5 (I): N 121.708 121.708 118.378 3.330 RESID 5 (I): HA 4.132 4.132 4.589 -0.457 RESID 5 (I): C 176.192 176.192 174.403 1.789 RESID 5 (I): CA 61.082 61.082 59.632 1.450 RESID 5 (I): CB 38.567 38.567 40.525 -1.958 RESID 5 (I): H 8.299 8.299 8.132 0.167 RESID 6 (V): N 125.784 125.784 123.472 2.312 RESID 6 (V): HA 4.143 4.143 4.555 -0.412 RESID 6 (V): C 175.804 175.804 173.799 2.005 RESID 6 (V): CA 62.102 62.102 61.386 0.716 RESID 6 (V): CB 32.651 32.651 34.135 -1.484 RESID 6 (V): H 8.276 8.276 8.477 -0.201 RESID 7 (V): N 125.834 125.834 127.152 -1.318 RESID 7 (V): HA 4.139 4.139 4.484 -0.345 RESID 7 (V): C 176.092 176.092 175.578 0.514 RESID 7 (V): CA 62.148 62.148 61.748 0.400 RESID 7 (V): CB 32.425 32.425 33.616 -1.191 RESID 7 (V): H 8.373 8.373 8.136 0.237 RESID 8 (G): N 113.433 113.433 114.840 -1.407 RESID 8 (G): C 170.954 170.954 172.419 -1.465 RESID 8 (G): CA 44.175 44.175 44.249 -0.074 RESID 8 (G): H 8.329 8.329 8.455 -0.126 RESID 9 (P): C 174.457 174.457 175.329 -0.872 RESID 9 (P): CA 61.279 61.279 61.949 -0.670 RESID 9 (P): CB 30.772 30.772 31.396 -0.624 RESID 10 (P): C 174.298 174.298 175.699 -1.401 RESID 10 (P): CA 61.352 61.352 61.780 -0.428 RESID 10 (P): CB 30.301 30.301 31.048 -0.747 RESID 11 (P): C 174.799 174.799 175.916 -1.117 RESID 11 (P): CA 61.382 61.382 61.976 -0.594 RESID 11 (P): CB 30.856 30.856 30.965 -0.108 RESID 12 (P): HA 4.420 4.420 4.499 -0.079 RESID 12 (P): C 177.050 177.050 175.557 1.493 RESID 12 (P): CA 62.755 62.755 63.597 -0.842 RESID 12 (P): CB 31.867 31.867 31.753 0.114 RESID 13 (L): N 122.277 122.277 114.557 7.720 RESID 13 (L): HA 4.318 4.318 4.995 -0.677 RESID 13 (L): C 177.667 177.667 174.717 2.950 RESID 13 (L): CA 55.337 55.337 53.676 1.661 RESID 13 (L): CB 42.132 42.132 45.584 -3.452 RESID 13 (L): H 8.390 8.390 7.683 0.707 RESID 14 (S): N 116.217 116.217 115.192 1.025 RESID 14 (S): HA 4.429 4.429 4.694 -0.265 RESID 14 (S): C 175.007 175.007 173.571 1.436 RESID 14 (S): CA 58.305 58.305 57.434 0.871 RESID 14 (S): CB 63.438 63.438 64.096 -0.658 RESID 14 (S): H 8.314 8.314 8.352 -0.038 RESID 15 (G): N 110.768 110.768 108.313 2.455 RESID 15 (G): C 174.457 174.457 174.421 0.036 RESID 15 (G): CA 45.504 45.504 45.050 0.454 RESID 15 (G): H 8.436 8.436 8.474 -0.038 RESID 16 (G): N 108.501 108.501 109.998 -1.497 RESID 16 (G): C 173.717 173.717 174.063 -0.346 RESID 16 (G): CA 44.746 44.746 45.438 -0.692 RESID 16 (G): H 8.237 8.237 8.804 -0.567 RESID 17 (L): N 122.717 122.717 116.009 6.708 RESID 17 (L): HA 4.572 4.572 4.913 -0.341 RESID 17 (L): C 175.465 175.465 173.934 1.531 RESID 17 (L): CA 53.334 53.334 51.522 1.812 RESID 17 (L): CB 41.527 41.527 43.461 -1.933 RESID 17 (L): H 8.180 8.180 7.491 0.689 RESID 18 (P): HA 4.425 4.425 4.574 -0.149 RESID 18 (P): C 177.505 177.505 176.684 0.821 RESID 18 (P): CA 63.535 63.535 62.765 0.770 RESID 18 (P): CB 31.827 31.827 32.722 -0.895 RESID 19 (G): N 109.845 109.845 107.424 2.421 RESID 19 (G): C 174.710 174.710 174.429 0.281 RESID 19 (G): CA 45.378 45.378 45.442 -0.064 RESID 19 (G): H 8.614 8.614 7.887 0.727 RESID 20 (T): N 112.697 112.697 111.390 1.307 RESID 20 (T): HA 4.362 4.362 4.158 0.204 RESID 20 (T): C 174.913 174.913 175.349 -0.436 RESID 20 (T): CA 61.852 61.852 64.465 -2.613 RESID 20 (T): CB 69.803 69.803 68.795 1.008 RESID 20 (T): H 8.011 8.011 8.168 -0.157 RESID 21 (E): N 123.233 123.233 119.389 3.844 RESID 21 (E): HA 4.282 4.282 4.197 0.085 RESID 21 (E): C 176.296 176.296 176.437 -0.141 RESID 21 (E): CA 56.965 56.965 55.907 1.058 RESID 21 (E): CB 29.941 29.941 29.329 0.612 RESID 21 (E): H 8.735 8.735 8.364 0.371 RESID 22 (N): N 119.605 119.605 118.751 0.854 RESID 22 (N): HA 4.735 4.735 4.444 0.291 RESID 22 (N): C 175.406 175.406 173.848 1.558 RESID 22 (N): CA 53.283 53.283 54.461 -1.177 RESID 22 (N): CB 38.855 38.855 38.035 0.820 RESID 22 (N): H 8.511 8.511 7.663 0.848 RESID 23 (S): N 116.810 116.810 113.655 3.155 RESID 23 (S): HA 4.411 4.411 4.661 -0.250 RESID 23 (S): C 174.597 174.597 173.628 0.969 RESID 23 (S): CA 58.700 58.700 57.271 1.429 RESID 23 (S): CB 63.811 63.811 64.768 -0.957 RESID 23 (S): H 8.335 8.335 8.201 0.134 RESID 24 (D): N 122.299 122.299 121.332 0.967 RESID 24 (D): HA 4.574 4.574 4.569 0.005 RESID 24 (D): C 176.498 176.498 176.349 0.149 RESID 24 (D): CA 54.905 54.905 55.570 -0.665 RESID 24 (D): CB 40.902 40.902 41.041 -0.139 RESID 24 (D): H 8.456 8.456 8.864 -0.408 RESID 25 (Q): N 120.032 120.032 117.642 2.390 RESID 25 (Q): HA 4.237 4.237 4.362 -0.125 RESID 25 (Q): C 176.011 176.011 175.497 0.514 RESID 25 (Q): CA 56.173 56.173 55.505 0.668 RESID 25 (Q): CB 29.127 29.127 31.563 -2.436 RESID 25 (Q): H 8.188 8.188 7.899 0.289 RESID 26 (A): N 124.260 124.260 123.176 1.084 RESID 26 (A): HA 4.266 4.266 3.922 0.344 RESID 26 (A): C 178.001 178.001 177.072 0.929 RESID 26 (A): CA 52.623 52.623 53.578 -0.955 RESID 26 (A): CB 18.752 18.752 17.784 0.968 RESID 26 (A): H 8.242 8.242 7.956 0.286 RESID 27 (R): N 120.165 120.165 120.959 -0.794 RESID 27 (R): HA 4.293 4.293 4.416 -0.123 RESID 27 (R): C 176.263 176.263 176.003 0.260 RESID 27 (R): CA 56.166 56.166 55.951 0.215 RESID 27 (R): CB 30.610 30.610 30.952 -0.342 RESID 27 (R): H 8.206 8.206 8.787 -0.581 RESID 28 (D): N 120.786 120.786 116.752 4.034 RESID 28 (D): HA 4.578 4.578 4.408 0.170 RESID 28 (D): C 176.867 176.867 175.028 1.839 RESID 28 (D): CA 54.304 54.304 55.182 -0.878 RESID 28 (D): CB 40.980 40.980 40.919 0.061 RESID 28 (D): H 8.318 8.318 7.992 0.326 RESID 29 (G): N 109.645 109.645 106.581 3.064 RESID 29 (G): C 174.550 174.550 172.910 1.640 RESID 29 (G): CA 45.371 45.371 44.323 1.048 RESID 29 (G): H 8.381 8.381 8.254 0.127 RESID 30 (T): N 113.478 113.478 116.652 -3.174 RESID 30 (T): HA 4.279 4.279 4.647 -0.368 RESID 30 (T): C 174.550 174.550 174.104 0.446 RESID 30 (T): CA 62.197 62.197 61.560 0.637 RESID 30 (T): CB 69.834 69.834 69.961 -0.127 RESID 30 (T): H 8.118 8.118 8.175 -0.057 RESID 31 (L): N 125.438 125.438 127.549 -2.111 RESID 31 (L): HA 4.605 4.605 4.589 0.016 RESID 31 (L): C 175.354 175.354 175.471 -0.117 RESID 31 (L): CA 52.903 52.903 52.409 0.494 RESID 31 (L): CB 41.753 41.753 41.416 0.337 RESID 31 (L): H 8.164 8.164 8.404 -0.240 RESID 32 (P): HA 4.355 4.355 4.617 -0.262 RESID 32 (P): C 176.448 176.448 175.467 0.981 RESID 32 (P): CA 63.183 63.183 62.494 0.689 RESID 32 (P): CB 31.672 31.672 32.418 -0.746 RESID 33 (Y): N 119.769 119.769 119.861 -0.092 RESID 33 (Y): HA 4.558 4.558 4.812 -0.254 RESID 33 (Y): C 175.914 175.914 176.086 -0.172 RESID 33 (Y): CA 57.839 57.839 56.827 1.012 RESID 33 (Y): CB 38.335 38.335 39.971 -1.636 RESID 33 (Y): H 8.099 8.099 8.309 -0.210 RESID 34 (T): N 115.311 115.311 114.621 0.690 RESID 34 (T): HA 4.258 4.258 4.248 0.010 RESID 34 (T): C 174.362 174.362 174.254 0.108 RESID 34 (T): CA 61.462 61.462 62.113 -0.651 RESID 34 (T): CB 70.050 70.050 69.748 0.302 RESID 34 (T): H 7.839 7.839 8.397 -0.558 RESID 35 (K): N 122.839 122.839 125.099 -2.260 RESID 35 (K): HA 4.192 4.192 4.401 -0.209 RESID 35 (K): CA 56.453 56.453 55.890 0.563 RESID 35 (K): CB 32.750 32.750 34.317 -1.567 RESID 35 (K): H 8.205 8.205 7.977 0.228 RESID 36 (D): HA 4.455 4.455 4.089 0.366 RESID 36 (D): C 178.037 178.037 177.186 0.851 RESID 36 (D): CA 57.893 57.893 56.362 1.531 RESID 36 (D): CB 42.373 42.373 39.795 2.578 RESID 36 (D): H 7.999 7.999 8.804 -0.805 RESID 37 (R): N 118.703 118.703 120.173 -1.470 RESID 37 (R): HA 3.801 3.801 3.855 -0.054 RESID 37 (R): C 178.008 178.008 176.930 1.078 RESID 37 (R): CA 60.013 60.013 58.056 1.957 RESID 37 (R): CB 30.442 30.442 29.316 1.126 RESID 37 (R): H 8.917 8.917 7.118 1.799 RESID 38 (F): N 117.884 117.884 114.468 3.416 RESID 38 (F): HA 4.103 4.103 4.646 -0.543 RESID 38 (F): C 178.384 178.384 177.113 1.271 RESID 38 (F): CA 61.864 61.864 58.537 3.327 RESID 38 (F): CB 39.203 39.203 37.275 1.928 RESID 38 (F): H 7.572 7.572 7.148 0.424 RESID 39 (Y): N 117.866 117.866 116.118 1.748 RESID 39 (Y): HA 4.490 4.490 4.498 -0.008 RESID 39 (Y): C 179.544 179.544 176.787 2.757 RESID 39 (Y): CA 57.673 57.673 59.457 -1.784 RESID 39 (Y): CB 40.834 40.834 38.557 2.277 RESID 39 (Y): H 7.776 7.776 7.579 0.197 RESID 40 (L): N 119.124 119.124 119.967 -0.843 RESID 40 (L): HA 4.078 4.078 4.364 -0.286 RESID 40 (L): CA 58.104 58.104 56.267 1.837 RESID 40 (L): CB 40.334 40.334 42.475 -2.141 RESID 40 (L): H 8.987 8.987 7.547 1.440 RESID 41 (Q): C 173.826 173.826 173.801 0.025 RESID 41 (Q): CA 53.329 53.329 52.666 0.663 RESID 41 (Q): CB 29.121 29.121 31.056 -1.935 RESID 42 (P): HA 4.591 4.591 4.403 0.188 RESID 42 (P): C 176.576 176.576 177.044 -0.468 RESID 42 (P): CA 63.414 63.414 62.865 0.549 RESID 42 (P): CB 32.219 32.219 32.302 -0.083 RESID 43 (L): N 123.140 123.140 120.789 2.351 RESID 43 (L): HA 4.950 4.950 4.687 0.263 RESID 43 (L): C 174.668 174.668 176.136 -1.468 RESID 43 (L): CA 51.693 51.693 53.610 -1.917 RESID 43 (L): CB 44.496 44.496 41.135 3.361 RESID 43 (L): H 8.436 8.436 8.323 0.113 RESID 44 (P): C 175.261 175.261 176.478 -1.217 RESID 44 (P): CA 61.348 61.348 61.064 0.284 RESID 44 (P): CB 30.811 30.811 31.351 -0.540 RESID 45 (P): HA 3.991 3.991 4.335 -0.344 RESID 45 (P): C 178.342 178.342 178.222 0.120 RESID 45 (P): CA 66.710 66.710 65.204 1.506 RESID 45 (P): CB 32.245 32.245 31.606 0.639 RESID 46 (T): N 113.415 113.415 111.357 2.058 RESID 46 (T): HA 3.987 3.987 4.091 -0.104 RESID 46 (T): C 176.671 176.671 176.647 0.024 RESID 46 (T): CA 66.476 66.476 66.197 0.279 RESID 46 (T): CB 67.881 67.881 67.919 -0.038 RESID 46 (T): H 8.726 8.726 8.337 0.389 RESID 47 (E): N 122.656 122.656 121.794 0.862 RESID 47 (E): HA 4.151 4.151 4.294 -0.143 RESID 47 (E): C 179.288 179.288 178.531 0.757 RESID 47 (E): CA 59.399 59.399 58.523 0.876 RESID 47 (E): CB 30.240 30.240 29.403 0.837 RESID 47 (E): H 7.788 7.788 7.739 0.049 RESID 48 (A): N 125.745 125.745 122.122 3.623 RESID 48 (A): HA 3.988 3.988 4.042 -0.054 RESID 48 (A): C 179.169 179.169 179.099 0.070 RESID 48 (A): CA 55.177 55.177 54.980 0.197 RESID 48 (A): CB 18.095 18.095 18.261 -0.166 RESID 48 (A): H 9.216 9.216 7.992 1.224 RESID 49 (A): N 118.860 118.860 120.904 -2.044 RESID 49 (A): HA 3.861 3.861 4.058 -0.197 RESID 49 (A): C 178.795 178.795 179.793 -0.998 RESID 49 (A): CA 55.351 55.351 55.288 0.063 RESID 49 (A): CB 17.829 17.829 18.110 -0.281 RESID 49 (A): H 7.876 7.876 7.752 0.124 RESID 50 (Q): N 114.588 114.588 117.099 -2.511 RESID 50 (Q): HA 4.083 4.083 4.126 -0.043 RESID 50 (Q): C 178.779 178.779 178.951 -0.172 RESID 50 (Q): CA 58.164 58.164 58.849 -0.685 RESID 50 (Q): CB 27.727 27.727 28.393 -0.666 RESID 50 (Q): H 7.077 7.077 7.719 -0.642 RESID 51 (R): N 122.658 122.658 119.434 3.224 RESID 51 (R): HA 4.130 4.130 3.990 0.140 RESID 51 (R): C 178.701 178.701 178.695 0.006 RESID 51 (R): CA 60.411 60.411 59.661 0.750 RESID 51 (R): CB 29.239 29.239 30.090 -0.851 RESID 51 (R): H 8.050 8.050 8.072 -0.022 RESID 52 (A): N 122.617 122.617 122.016 0.601 RESID 52 (A): HA 4.198 4.198 4.343 -0.145 RESID 52 (A): C 179.455 179.455 179.348 0.107 RESID 52 (A): CA 54.248 54.248 54.942 -0.694 RESID 52 (A): CB 17.359 17.359 18.337 -0.978 RESID 52 (A): H 8.776 8.776 8.441 0.335 RESID 53 (K): N 115.660 115.660 117.554 -1.894 RESID 53 (K): HA 3.809 3.809 4.051 -0.242 RESID 53 (K): C 179.741 179.741 178.681 1.060 RESID 53 (K): CA 60.418 60.418 59.696 0.722 RESID 53 (K): CB 32.119 32.119 32.346 -0.227 RESID 53 (K): H 7.559 7.559 7.635 -0.076 RESID 54 (V): N 121.965 121.965 119.553 2.412 RESID 54 (V): HA 3.742 3.742 3.725 0.017 RESID 54 (V): C 179.383 179.383 177.693 1.690 RESID 54 (V): CA 66.732 66.732 65.486 1.246 RESID 54 (V): CB 31.122 31.122 31.009 0.112 RESID 54 (V): H 7.532 7.532 7.547 -0.015 RESID 55 (S): N 118.423 118.423 116.274 2.149 RESID 55 (S): HA 4.189 4.189 4.338 -0.149 RESID 55 (S): C 176.311 176.311 176.854 -0.543 RESID 55 (S): CA 62.031 62.031 61.304 0.727 RESID 55 (S): CB 62.481 62.481 63.181 -0.700 RESID 55 (S): H 8.796 8.796 8.032 0.764 RESID 56 (A): N 121.540 121.540 122.779 -1.239 RESID 56 (A): HA 3.988 3.988 4.242 -0.254 RESID 56 (A): C 178.860 178.860 179.638 -0.778 RESID 56 (A): CA 55.387 55.387 54.619 0.768 RESID 56 (A): CB 17.976 17.976 18.243 -0.267 RESID 56 (A): H 8.946 8.946 8.287 0.659 RESID 57 (S): N 113.374 113.374 114.427 -1.053 RESID 57 (S): HA 4.383 4.383 4.244 0.139 RESID 57 (S): C 177.322 177.322 177.053 0.269 RESID 57 (S): CA 62.036 62.036 60.959 1.077 RESID 57 (S): CB 62.812 62.812 62.927 -0.115 RESID 57 (S): H 7.914 7.914 7.791 0.123 RESID 58 (E): N 121.798 121.798 121.494 0.304 RESID 58 (E): HA 4.157 4.157 4.144 0.013 RESID 58 (E): C 180.669 180.669 179.034 1.635 RESID 58 (E): CA 59.268 59.268 59.153 0.115 RESID 58 (E): CB 32.639 32.639 29.553 3.086 RESID 58 (E): H 8.141 8.141 7.795 0.346 RESID 59 (I): N 122.257 122.257 119.732 2.525 RESID 59 (I): HA 3.788 3.788 3.949 -0.161 RESID 59 (I): C 177.566 177.566 177.823 -0.257 RESID 59 (I): CA 65.564 65.564 63.967 1.597 RESID 59 (I): CB 36.539 36.539 37.940 -1.401 RESID 59 (I): H 8.048 8.048 7.503 0.545 RESID 60 (L): N 117.387 117.387 119.174 -1.787 RESID 60 (L): HA 4.182 4.182 4.267 -0.085 RESID 60 (L): C 180.571 180.571 178.446 2.125 RESID 60 (L): CA 57.879 57.879 57.065 0.814 RESID 60 (L): CB 40.654 40.654 41.381 -0.727 RESID 60 (L): H 7.680 7.680 7.843 -0.164 RESID 61 (N): N 115.815 115.815 117.177 -1.362 RESID 61 (N): HA 4.878 4.878 4.732 0.146 RESID 61 (N): C 176.499 176.499 176.790 -0.291 RESID 61 (N): CA 54.041 54.041 54.227 -0.186 RESID 61 (N): CB 38.248 38.248 39.002 -0.754 RESID 61 (N): H 7.649 7.649 7.904 -0.255 RESID 62 (V): N 113.212 113.212 117.174 -3.962 RESID 62 (V): HA 4.478 4.478 4.273 0.205 RESID 62 (V): C 177.001 177.001 177.198 -0.197 RESID 62 (V): CA 63.379 63.379 64.750 -1.371 RESID 62 (V): CB 31.839 31.839 31.526 0.313 RESID 62 (V): H 8.077 8.077 7.682 0.395 RESID 63 (K): N 122.802 122.802 120.758 2.044 RESID 63 (K): HA 3.284 3.284 3.742 -0.458 RESID 63 (K): C 177.215 177.215 177.953 -0.738 RESID 63 (K): CA 58.637 58.637 59.091 -0.454 RESID 63 (K): CB 31.376 31.376 31.501 -0.125 RESID 63 (K): H 7.065 7.065 7.654 -0.589 RESID 64 (Q): N 115.109 115.109 117.371 -2.262 RESID 64 (Q): HA 4.067 4.067 3.938 0.129 RESID 64 (Q): C 177.275 177.275 178.813 -1.538 RESID 64 (Q): CA 58.142 58.142 58.468 -0.326 RESID 64 (Q): CB 27.096 27.096 28.102 -1.006 RESID 64 (Q): H 7.633 7.633 7.787 -0.154 RESID 65 (F): N 117.172 117.172 117.383 -0.211 RESID 65 (F): HA 4.327 4.327 4.325 0.002 RESID 65 (F): C 177.929 177.929 177.408 0.521 RESID 65 (F): CA 58.959 58.959 61.411 -2.452 RESID 65 (F): CB 39.117 39.117 38.627 0.490 RESID 65 (F): H 7.171 7.171 8.138 -0.967 RESID 66 (I): N 120.163 120.163 120.358 -0.195 RESID 66 (I): HA 3.263 3.263 3.904 -0.641 RESID 66 (I): C 174.811 174.811 178.459 -3.648 RESID 66 (I): CA 65.540 65.540 64.956 0.584 RESID 66 (I): CB 37.624 37.624 37.621 0.003 RESID 66 (I): H 7.381 7.381 7.653 -0.272 RESID 67 (D): N 112.431 112.431 121.630 -9.199 RESID 67 (D): HA 4.223 4.223 4.424 -0.201 RESID 67 (D): C 177.672 177.672 177.751 -0.079 RESID 67 (D): CA 57.242 57.242 56.942 0.300 RESID 67 (D): CB 39.807 39.807 40.895 -1.088 RESID 67 (D): H 7.014 7.014 8.121 -1.107 RESID 68 (R): N 113.824 113.824 116.523 -2.699 RESID 68 (R): HA 4.257 4.257 4.247 0.010 RESID 68 (R): C 174.692 174.692 175.087 -0.395 RESID 68 (R): CA 55.374 55.374 55.778 -0.404 RESID 68 (R): CB 31.191 31.191 30.452 0.739 RESID 68 (R): H 6.901 6.901 7.435 -0.534 RESID 69 (K): N 118.878 118.878 116.145 2.733 RESID 69 (K): HA 4.238 4.238 2.785 1.453 RESID 69 (K): C 174.137 174.137 174.945 -0.808 RESID 69 (K): CA 56.617 56.617 56.748 -0.131 RESID 69 (K): CB 28.499 28.499 30.788 -2.288 RESID 69 (K): H 7.576 7.576 7.551 0.025 RESID 70 (A): N 122.931 122.931 121.590 1.341 RESID 70 (A): HA 4.576 4.576 4.225 0.351 RESID 70 (A): C 177.429 177.429 177.582 -0.153 RESID 70 (A): CA 48.979 48.979 50.987 -2.008 RESID 70 (A): CB 17.116 17.116 17.037 0.079 RESID 70 (A): H 8.021 8.021 7.715 0.306 RESID 71 (W): N 119.538 119.538 123.104 -3.566 RESID 71 (W): HA 4.464 4.464 4.331 0.133 RESID 71 (W): C 175.088 175.088 176.425 -1.337 RESID 71 (W): CA 61.247 61.247 60.071 1.176 RESID 71 (W): CB 27.683 27.683 27.388 0.295 RESID 71 (W): H 7.039 7.039 7.516 -0.477 RESID 72 (P): C 179.767 179.767 178.392 1.375 RESID 72 (P): CA 65.943 65.943 65.471 0.472 RESID 72 (P): CB 29.987 29.987 31.113 -1.126 RESID 74 (L): HA 3.888 3.888 3.531 0.357 RESID 74 (L): CA 53.960 53.960 57.441 -3.481 RESID 74 (L): CB 42.570 42.570 41.425 1.145 RESID 74 (L): H 7.243 7.243 8.460 -1.217 RESID 75 (Q): N 112.641 112.641 118.192 -5.551 RESID 75 (Q): HA 3.960 3.960 3.875 0.085 RESID 75 (Q): C 177.566 177.566 178.180 -0.614 RESID 75 (Q): CA 62.216 62.216 59.499 2.716 RESID 75 (Q): H 7.778 7.778 8.385 -0.607 RESID 76 (N): N 122.906 122.906 118.346 4.560 RESID 76 (N): HA 4.476 4.476 4.416 0.060 RESID 76 (N): C 179.848 179.848 177.397 2.451 RESID 76 (N): CA 58.720 58.720 56.137 2.583 RESID 76 (N): CB 36.814 36.814 38.467 -1.653 RESID 76 (N): H 7.840 7.840 7.579 0.261 RESID 77 (D): N 122.220 122.220 120.856 1.364 RESID 77 (D): HA 4.456 4.456 4.306 0.150 RESID 77 (D): C 178.326 178.326 178.757 -0.431 RESID 77 (D): CA 58.238 58.238 57.648 0.590 RESID 77 (D): CB 41.976 41.976 40.418 1.558 RESID 77 (D): H 8.751 8.751 8.180 0.571 RESID 78 (L): N 117.943 117.943 119.984 -2.041 RESID 78 (L): HA 4.011 4.011 3.979 0.032 RESID 78 (L): C 178.037 178.037 178.165 -0.128 RESID 78 (L): CA 58.337 58.337 58.494 -0.157 RESID 78 (L): CB 43.220 43.220 41.969 1.250 RESID 78 (L): H 8.679 8.679 7.946 0.733 RESID 79 (R): N 115.864 115.864 118.396 -2.532 RESID 79 (R): HA 3.986 3.986 3.950 0.036 RESID 79 (R): C 179.640 179.640 178.643 0.997 RESID 79 (R): CA 59.449 59.449 59.068 0.381 RESID 79 (R): CB 30.038 30.038 29.795 0.243 RESID 79 (R): H 8.019 8.019 7.463 0.556 RESID 80 (L): N 120.372 120.372 121.245 -0.873 RESID 80 (L): HA 3.921 3.921 3.659 0.262 RESID 80 (L): C 178.661 178.661 178.368 0.293 RESID 80 (L): CA 57.886 57.886 58.149 -0.263 RESID 80 (L): CB 42.408 42.408 41.474 0.935 RESID 80 (L): H 7.417 7.417 8.221 -0.804 RESID 81 (R): N 114.977 114.977 118.281 -3.304 RESID 81 (R): HA 3.915 3.915 4.021 -0.106 RESID 81 (R): C 179.411 179.411 178.422 0.989 RESID 81 (R): CA 57.912 57.912 58.745 -0.833 RESID 81 (R): CB 29.374 29.374 29.417 -0.043 RESID 81 (R): H 8.397 8.397 8.272 0.125 RESID 82 (A): N 119.805 119.805 121.761 -1.956 RESID 82 (A): HA 4.181 4.181 4.138 0.043 RESID 82 (A): C 179.414 179.414 179.651 -0.237 RESID 82 (A): CA 55.488 55.488 55.079 0.409 RESID 82 (A): CB 18.698 18.698 17.735 0.963 RESID 82 (A): H 9.140 9.140 8.069 1.071 RESID 83 (S): N 114.702 114.702 115.257 -0.555 RESID 83 (S): HA 4.253 4.253 3.746 0.507 RESID 83 (S): C 179.787 179.787 176.438 3.349 RESID 83 (S): CA 61.927 61.927 61.935 -0.008 RESID 83 (S): CB 62.704 62.704 62.855 -0.152 RESID 83 (S): H 7.751 7.751 7.484 0.267 RESID 84 (Y): N 113.337 113.337 121.132 -7.795 RESID 84 (Y): HA 3.286 3.286 4.436 -1.150 RESID 84 (Y): C 175.253 175.253 178.046 -2.793 RESID 84 (Y): CA 59.142 59.142 59.854 -0.712 RESID 84 (Y): CB 42.023 42.023 37.750 4.273 RESID 84 (Y): H 7.045 7.045 7.729 -0.684 RESID 85 (L): N 121.592 121.592 121.115 0.477 RESID 85 (L): HA 3.793 3.793 4.242 -0.449 RESID 85 (L): C 177.337 177.337 178.636 -1.299 RESID 85 (L): CA 59.137 59.137 57.468 1.669 RESID 85 (L): CB 41.724 41.724 41.913 -0.189 RESID 85 (L): H 7.817 7.817 8.796 -0.979 RESID 86 (R): N 115.275 115.275 119.651 -4.376 RESID 86 (R): HA 3.836 3.836 4.116 -0.280 RESID 86 (R): C 178.060 178.060 178.541 -0.481 RESID 86 (R): CA 60.211 60.211 59.965 0.246 RESID 86 (R): CB 30.005 30.005 29.777 0.228 RESID 86 (R): H 8.091 8.091 7.894 0.197 RESID 87 (Y): N 115.945 115.945 118.176 -2.231 RESID 87 (Y): HA 4.340 4.340 4.227 0.113 RESID 87 (Y): C 177.599 177.599 178.564 -0.965 RESID 87 (Y): CA 56.443 56.443 60.517 -4.074 RESID 87 (Y): CB 38.864 38.864 37.658 1.206 RESID 87 (Y): H 8.164 8.164 7.888 0.276 RESID 88 (D): N 120.649 120.649 120.015 0.634 RESID 88 (D): HA 4.440 4.440 4.406 0.034 RESID 88 (D): C 178.265 178.265 178.827 -0.562 RESID 88 (D): CA 57.924 57.924 57.678 0.246 RESID 88 (D): CB 42.144 42.144 40.723 1.421 RESID 88 (D): H 8.021 8.021 8.183 -0.162 RESID 89 (L): N 118.115 118.115 120.387 -2.272 RESID 89 (L): HA 4.003 4.003 4.051 -0.048 RESID 89 (L): C 178.075 178.075 178.706 -0.631 RESID 89 (L): CA 58.794 58.794 57.775 1.019 RESID 89 (L): CB 42.181 42.181 41.270 0.911 RESID 89 (L): H 8.665 8.665 8.805 -0.140 RESID 90 (K): N 115.802 115.802 117.846 -2.044 RESID 90 (K): HA 3.980 3.980 4.132 -0.152 RESID 90 (K): C 179.669 179.669 178.833 0.836 RESID 90 (K): CA 60.118 60.118 58.941 1.177 RESID 90 (K): CB 31.763 31.763 31.945 -0.182 RESID 90 (K): H 8.002 8.002 8.287 -0.285 RESID 91 (T): N 117.273 117.273 116.008 1.265 RESID 91 (T): HA 3.838 3.838 4.284 -0.446 RESID 91 (T): C 179.536 179.536 176.730 2.806 RESID 91 (T): CA 66.719 66.719 66.126 0.593 RESID 91 (T): CB 68.426 68.426 69.131 -0.705 RESID 91 (T): H 7.365 7.365 7.647 -0.282 RESID 92 (V): N 118.866 118.866 123.372 -4.506 RESID 92 (V): HA 3.419 3.419 3.845 -0.426 RESID 92 (V): C 178.807 178.807 178.185 0.622 RESID 92 (V): CA 67.210 67.210 66.468 0.743 RESID 92 (V): CB 32.308 32.308 31.697 0.611 RESID 92 (V): H 7.964 7.964 8.185 -0.221 RESID 93 (I): N 118.869 118.869 115.370 3.499 RESID 93 (I): HA 3.378 3.378 3.833 -0.455 RESID 93 (I): C 178.037 178.037 177.258 0.779 RESID 93 (I): CA 66.531 66.531 63.732 2.799 RESID 93 (I): CB 38.361 38.361 36.925 1.436 RESID 93 (I): H 8.976 8.976 7.973 1.003 RESID 94 (S): N 112.225 112.225 116.622 -4.397 RESID 94 (S): HA 4.195 4.195 4.273 -0.078 RESID 94 (S): C 174.264 174.264 175.308 -1.044 RESID 94 (S): CA 61.516 61.516 60.784 0.732 RESID 94 (S): CB 62.949 62.949 62.797 0.152 RESID 94 (S): H 7.757 7.757 7.946 -0.189 RESID 95 (A): N 121.015 121.015 123.760 -2.745 RESID 95 (A): HA 4.556 4.556 4.203 0.353 RESID 95 (A): C 177.789 177.789 177.723 0.066 RESID 95 (A): CA 51.612 51.612 53.836 -2.224 RESID 95 (A): CB 19.864 19.864 19.287 0.577 RESID 95 (A): H 7.159 7.159 7.676 -0.517 RESID 96 (K): N 120.570 120.570 116.666 3.904 RESID 96 (K): HA 3.883 3.883 4.760 -0.877 RESID 96 (K): C 174.077 174.077 174.283 -0.206 RESID 96 (K): CA 53.400 53.400 54.006 -0.606 RESID 96 (K): CB 32.224 32.224 33.878 -1.654 RESID 96 (K): H 7.439 7.439 7.504 -0.065 RESID 97 (P): HA 4.548 4.548 4.594 -0.046 RESID 97 (P): C 177.275 177.275 175.914 1.361 RESID 97 (P): CA 62.529 62.529 62.997 -0.468 RESID 97 (P): CB 32.498 32.498 30.780 1.718 RESID 98 (K): N 120.567 120.567 120.430 0.137 RESID 98 (K): HA 3.842 3.842 4.441 -0.599 RESID 98 (K): C 178.098 178.098 176.612 1.486 RESID 98 (K): CA 60.907 60.907 56.480 4.427 RESID 98 (K): CB 32.911 32.911 33.322 -0.411 RESID 98 (K): H 8.627 8.627 7.841 0.786 RESID 99 (D): N 117.836 117.836 120.588 -2.752 RESID 99 (D): HA 4.491 4.491 4.468 0.023 RESID 99 (D): C 178.051 178.051 178.423 -0.372 RESID 99 (D): CA 57.211 57.211 57.570 -0.359 RESID 99 (D): CB 39.740 39.740 40.671 -0.931 RESID 99 (D): H 8.946 8.946 8.408 0.538 RESID 100 (E): N 120.622 120.622 119.937 0.685 RESID 100 (E): HA 4.331 4.331 4.001 0.330 RESID 100 (E): C 178.194 178.194 178.842 -0.648 RESID 100 (E): CA 57.991 57.991 59.689 -1.698 RESID 100 (E): CB 31.097 31.097 29.308 1.789 RESID 100 (E): H 7.844 7.844 8.677 -0.833 RESID 101 (K): N 120.722 120.722 119.148 1.574 RESID 101 (K): HA 3.845 3.845 3.910 -0.065 RESID 101 (K): C 178.250 178.250 178.387 -0.137 RESID 101 (K): CA 60.617 60.617 60.222 0.395 RESID 101 (K): CB 32.857 32.857 32.297 0.560 RESID 101 (K): H 8.340 8.340 7.781 0.559 RESID 102 (K): N 117.984 117.984 119.491 -1.507 RESID 102 (K): HA 4.118 4.118 4.078 0.040 RESID 102 (K): C 179.027 179.027 178.757 0.270 RESID 102 (K): CA 59.678 59.678 59.294 0.385 RESID 102 (K): CB 32.471 32.471 31.853 0.618 RESID 102 (K): H 7.837 7.837 7.321 0.516 RESID 103 (S): N 113.241 113.241 115.786 -2.545 RESID 103 (S): HA 4.307 4.307 4.103 0.204 RESID 103 (S): C 177.670 177.670 176.841 0.829 RESID 103 (S): CA 61.695 61.695 61.695 -0.000 RESID 103 (S): CB 62.531 62.531 62.999 -0.468 RESID 103 (S): H 7.995 7.995 8.333 -0.338 RESID 104 (L): N 121.281 121.281 121.428 -0.147 RESID 104 (L): HA 4.242 4.242 3.962 0.280 RESID 104 (L): C 179.883 179.883 179.227 0.656 RESID 104 (L): CA 57.958 57.958 57.892 0.065 RESID 104 (L): CB 41.934 41.934 41.898 0.036 RESID 104 (L): H 8.066 8.066 8.549 -0.483 RESID 105 (Q): N 122.396 122.396 118.054 4.342 RESID 105 (Q): HA 4.069 4.069 4.022 0.047 RESID 105 (Q): C 178.833 178.833 178.699 0.134 RESID 105 (Q): CA 59.586 59.586 58.639 0.947 RESID 105 (Q): CB 28.160 28.160 28.010 0.150 RESID 105 (Q): H 8.965 8.965 7.921 1.044 RESID 106 (E): N 120.590 120.590 120.931 -0.341 RESID 106 (E): HA 4.138 4.138 4.080 0.058 RESID 106 (E): C 179.631 179.631 179.168 0.463 RESID 106 (E): CA 59.582 59.582 58.995 0.587 RESID 106 (E): CB 29.476 29.476 29.125 0.351 RESID 106 (E): H 8.199 8.199 8.094 0.105 RESID 107 (L): N 119.888 119.888 119.789 0.099 RESID 107 (L): HA 4.150 4.150 3.942 0.208 RESID 107 (L): C 179.661 179.661 178.986 0.675 RESID 107 (L): CA 57.706 57.706 57.949 -0.243 RESID 107 (L): CB 42.464 42.464 41.415 1.049 RESID 107 (L): H 7.953 7.953 7.600 0.353 RESID 108 (T): N 115.260 115.260 116.314 -1.054 RESID 108 (T): HA 4.299 4.299 3.605 0.694 RESID 108 (T): C 176.166 176.166 176.792 -0.626 RESID 108 (T): CA 67.673 67.673 67.006 0.667 RESID 108 (T): CB 67.465 67.465 68.208 -0.743 RESID 108 (T): H 8.645 8.645 8.424 0.221 RESID 109 (S): N 118.325 118.325 117.040 1.285 RESID 109 (S): HA 4.151 4.151 4.232 -0.081 RESID 109 (S): C 177.444 177.444 175.928 1.516 RESID 109 (S): CA 61.720 61.720 61.990 -0.270 RESID 109 (S): CB 62.277 62.277 62.949 -0.672 RESID 109 (S): H 8.285 8.285 8.268 0.017 RESID 110 (K): N 122.423 122.423 123.626 -1.203 RESID 110 (K): HA 4.128 4.128 3.998 0.130 RESID 110 (K): C 178.884 178.884 178.357 0.527 RESID 110 (K): CA 59.819 59.819 59.274 0.545 RESID 110 (K): CB 32.401 32.401 32.379 0.022 RESID 110 (K): H 7.582 7.582 7.862 -0.280 RESID 111 (L): N 120.270 120.270 120.272 -0.002 RESID 111 (L): HA 4.086 4.086 4.019 0.067 RESID 111 (L): C 177.917 177.917 179.454 -1.537 RESID 111 (L): CA 57.832 57.832 57.605 0.227 RESID 111 (L): CB 41.085 41.085 41.885 -0.800 RESID 111 (L): H 7.947 7.947 8.221 -0.274 RESID 112 (F): N 116.713 116.713 117.056 -0.343 RESID 112 (F): HA 4.296 4.296 4.204 0.092 RESID 112 (F): C 177.965 177.965 177.768 0.197 RESID 112 (F): CA 62.640 62.640 58.805 3.835 RESID 112 (F): CB 37.213 37.213 37.477 -0.264 RESID 112 (F): H 8.697 8.697 7.331 1.366 RESID 113 (S): N 116.862 116.862 116.568 0.294 RESID 113 (S): HA 4.470 4.470 4.183 0.287 RESID 113 (S): C 176.759 176.759 176.852 -0.093 RESID 113 (S): CA 62.121 62.121 62.088 0.033 RESID 113 (S): CB 62.139 62.139 62.692 -0.553 RESID 113 (S): H 8.110 8.110 8.179 -0.069 RESID 114 (S): N 119.109 119.109 118.275 0.834 RESID 114 (S): HA 4.295 4.295 4.219 0.076 RESID 114 (S): C 176.318 176.318 176.498 -0.180 RESID 114 (S): CA 62.939 62.939 61.456 1.483 RESID 114 (S): CB 63.178 63.178 62.622 0.556 RESID 114 (S): H 8.165 8.165 8.047 0.118 RESID 115 (I): N 123.838 123.838 123.257 0.581 RESID 115 (I): HA 3.641 3.641 3.706 -0.065 RESID 115 (I): C 179.528 179.528 177.209 2.319 RESID 115 (I): CA 66.148 66.148 65.778 0.370 RESID 115 (I): CB 37.727 37.727 37.786 -0.059 RESID 115 (I): H 8.135 8.135 7.928 0.207 RESID 116 (D): N 120.581 120.581 120.274 0.307 RESID 116 (D): HA 4.439 4.439 4.254 0.185 RESID 116 (D): C 179.669 179.669 178.279 1.390 RESID 116 (D): CA 57.699 57.699 57.951 -0.252 RESID 116 (D): CB 39.584 39.584 40.852 -1.268 RESID 116 (D): H 8.131 8.131 8.326 -0.195 RESID 117 (N): N 119.439 119.439 119.128 0.311 RESID 117 (N): HA 4.320 4.320 4.356 -0.036 RESID 117 (N): C 177.334 177.334 177.543 -0.209 RESID 117 (N): CA 55.653 55.653 55.766 -0.113 RESID 117 (N): CB 36.116 36.116 37.976 -1.860 RESID 117 (N): H 7.953 7.953 7.833 0.120 RESID 118 (L): N 125.510 125.510 121.560 3.950 RESID 118 (L): HA 4.244 4.244 4.151 0.093 RESID 118 (L): C 176.811 176.811 178.140 -1.329 RESID 118 (L): CA 57.769 57.769 58.045 -0.277 RESID 118 (L): CB 40.877 40.877 42.010 -1.133 RESID 118 (L): H 8.352 8.352 8.131 0.221 RESID 119 (D): N 120.222 120.222 119.746 0.476 RESID 119 (D): HA 4.125 4.125 4.262 -0.137 RESID 119 (D): C 178.310 178.310 178.044 0.266 RESID 119 (D): CA 57.940 57.940 57.350 0.590 RESID 119 (D): CB 41.848 41.848 40.694 1.154 RESID 119 (D): H 8.579 8.579 8.320 0.259 RESID 120 (H): N 117.587 117.587 118.992 -1.405 RESID 120 (H): HA 4.115 4.115 4.223 -0.108 RESID 120 (H): C 176.573 176.573 177.620 -1.047 RESID 120 (H): CA 60.844 60.844 59.692 1.152 RESID 120 (H): CB 29.010 29.010 29.689 -0.679 RESID 120 (H): H 8.170 8.170 7.935 0.235 RESID 121 (A): N 121.398 121.398 121.390 0.008 RESID 121 (A): HA 3.994 3.994 3.969 0.025 RESID 121 (A): C 178.239 178.239 178.504 -0.265 RESID 121 (A): CA 54.800 54.800 55.144 -0.344 RESID 121 (A): CB 17.844 17.844 18.325 -0.481 RESID 121 (A): H 8.168 8.168 8.423 -0.255 RESID 122 (A): N 117.609 117.609 120.960 -3.351 RESID 122 (A): HA 3.871 3.871 3.505 0.366 RESID 122 (A): C 179.738 179.738 179.749 -0.011 RESID 122 (A): CA 54.459 54.459 54.744 -0.285 RESID 122 (A): CB 19.320 19.320 18.248 1.072 RESID 122 (A): H 7.822 7.822 8.038 -0.216 RESID 123 (K): N 122.148 122.148 118.112 4.036 RESID 123 (K): HA 3.811 3.811 3.932 -0.121 RESID 123 (K): C 178.828 178.828 177.960 0.868 RESID 123 (K): CA 59.565 59.565 58.632 0.933 RESID 123 (K): CB 32.068 32.068 32.582 -0.514 RESID 123 (K): H 8.062 8.062 8.041 0.021 RESID 124 (I): N 108.686 108.686 117.694 -9.008 RESID 124 (I): HA 4.128 4.128 3.995 0.133 RESID 124 (I): C 174.838 174.838 175.234 -0.396 RESID 124 (I): CA 61.063 61.063 60.313 0.750 RESID 124 (I): CB 37.200 37.200 38.251 -1.051 RESID 124 (I): H 7.457 7.457 7.697 -0.240 RESID 125 (K): N 120.011 120.011 118.566 1.445 RESID 125 (K): HA 4.294 4.294 3.364 0.930 RESID 125 (K): C 174.814 174.814 175.074 -0.260 RESID 125 (K): CA 55.940 55.940 57.373 -1.433 RESID 125 (K): CB 28.903 28.903 29.828 -0.925 RESID 125 (K): H 7.121 7.121 7.182 -0.061 RESID 126 (S): N 111.274 111.274 115.197 -3.923 RESID 126 (S): HA 5.103 5.103 4.822 0.281 RESID 126 (S): C 173.482 173.482 173.511 -0.029 RESID 126 (S): CA 53.133 53.133 55.785 -2.652 RESID 126 (S): CB 63.518 63.518 63.769 -0.251 RESID 126 (S): H 7.274 7.274 7.891 -0.617 RESID 127 (P): HA 4.480 4.480 4.250 0.230 RESID 127 (P): C 179.083 179.083 178.591 0.492 RESID 127 (P): CA 65.872 65.872 65.267 0.605 RESID 127 (P): CB 32.537 32.537 32.165 0.372 RESID 128 (T): N 109.654 109.654 112.811 -3.157 RESID 128 (T): HA 4.145 4.145 4.109 0.036 RESID 128 (T): C 178.503 178.503 176.489 2.014 RESID 128 (T): CA 65.146 65.146 66.157 -1.011 RESID 128 (T): CB 67.844 67.844 67.981 -0.137 RESID 128 (T): H 7.833 7.833 8.499 -0.666 RESID 129 (E): N 122.672 122.672 121.545 1.127 RESID 129 (E): HA 4.096 4.096 4.116 -0.020 RESID 129 (E): C 178.122 178.122 178.372 -0.250 RESID 129 (E): CA 58.732 58.732 58.716 0.016 RESID 129 (E): CB 30.403 30.403 28.822 1.581 RESID 129 (E): H 8.077 8.077 7.651 0.426 RESID 130 (A): N 122.154 122.154 123.446 -1.292 RESID 130 (A): HA 4.060 4.060 4.193 -0.133 RESID 130 (A): C 179.145 179.145 179.788 -0.643 RESID 130 (A): CA 55.514 55.514 55.519 -0.005 RESID 130 (A): CB 18.188 18.188 18.281 -0.093 RESID 130 (A): H 8.733 8.733 8.189 0.544 RESID 131 (E): N 117.714 117.714 118.342 -0.628 RESID 131 (E): HA 4.073 4.073 4.115 -0.042 RESID 131 (E): C 179.714 179.714 178.868 0.846 RESID 131 (E): CA 60.181 60.181 59.545 0.636 RESID 131 (E): CB 29.454 29.454 29.575 -0.121 RESID 131 (E): H 8.348 8.348 8.407 -0.059 RESID 132 (K): N 120.922 120.922 120.945 -0.023 RESID 132 (K): HA 4.042 4.042 3.967 0.075 RESID 132 (K): C 180.047 180.047 179.226 0.821 RESID 132 (K): CA 59.034 59.034 59.511 -0.477 RESID 132 (K): CB 32.176 32.176 32.291 -0.115 RESID 132 (K): H 7.595 7.595 7.856 -0.261 RESID 133 (Y): N 116.687 116.687 117.723 -1.036 RESID 133 (Y): HA 4.475 4.475 4.278 0.197 RESID 133 (Y): C 179.167 179.167 178.229 0.938 RESID 133 (Y): CA 62.581 62.581 60.603 1.978 RESID 133 (Y): CB 36.957 36.957 38.013 -1.056 RESID 133 (Y): H 8.568 8.568 8.220 0.348 RESID 134 (Y): N 126.966 126.966 122.336 4.630 RESID 134 (Y): HA 4.180 4.180 4.204 -0.024 RESID 134 (Y): C 176.382 176.382 177.680 -1.298 RESID 134 (Y): CA 63.329 63.329 61.431 1.898 RESID 134 (Y): CB 38.054 38.054 38.237 -0.183 RESID 134 (Y): H 9.591 9.591 8.669 0.922 RESID 135 (G): N 106.437 106.437 105.873 0.564 RESID 135 (G): C 177.239 177.239 176.068 1.171 RESID 135 (G): CA 47.426 47.426 46.904 0.522 RESID 135 (G): H 8.182 8.182 8.658 -0.476 RESID 136 (Q): N 119.338 119.338 120.916 -1.578 RESID 136 (Q): HA 4.150 4.150 4.019 0.131 RESID 136 (Q): C 177.682 177.682 178.640 -0.958 RESID 136 (Q): CA 59.093 59.093 58.858 0.235 RESID 136 (Q): CB 28.789 28.789 28.822 -0.033 RESID 136 (Q): H 7.615 7.615 7.907 -0.292 RESID 137 (T): N 118.566 118.566 115.635 2.931 RESID 137 (T): HA 4.131 4.131 4.099 0.032 RESID 137 (T): C 177.307 177.307 176.020 1.287 RESID 137 (T): CA 68.317 68.317 64.872 3.445 RESID 137 (T): CB 67.191 67.191 68.414 -1.223 RESID 137 (T): H 8.053 8.053 8.242 -0.189 RESID 138 (V): N 121.457 121.457 121.641 -0.184 RESID 138 (V): HA 3.191 3.191 3.496 -0.305 RESID 138 (V): C 177.718 177.718 177.509 0.209 RESID 138 (V): CA 67.231 67.231 66.855 0.376 RESID 138 (V): CB 31.430 31.430 30.431 0.999 RESID 138 (V): H 8.324 8.324 7.987 0.337 RESID 139 (S): N 113.316 113.316 115.267 -1.951 RESID 139 (S): HA 4.189 4.189 4.086 0.103 RESID 139 (S): C 177.385 177.385 176.786 0.599 RESID 139 (S): CA 61.748 61.748 61.964 -0.216 RESID 139 (S): CB 62.475 62.475 62.768 -0.293 RESID 139 (S): H 7.481 7.481 7.729 -0.248 RESID 140 (N): N 119.386 119.386 121.006 -1.620 RESID 140 (N): HA 4.546 4.546 4.617 -0.071 RESID 140 (N): C 178.003 178.003 178.153 -0.150 RESID 140 (N): CA 55.941 55.941 56.139 -0.198 RESID 140 (N): CB 38.909 38.909 38.302 0.607 RESID 140 (N): H 8.467 8.467 7.783 0.684 RESID 141 (I): N 123.371 123.371 120.168 3.203 RESID 141 (I): HA 3.549 3.549 3.584 -0.035 RESID 141 (I): C 177.242 177.242 177.540 -0.298 RESID 141 (I): CA 65.195 65.195 65.632 -0.437 RESID 141 (I): CB 36.316 36.316 37.688 -1.371 RESID 141 (I): H 9.189 9.189 8.528 0.661 RESID 142 (N): N 119.151 119.151 118.452 0.699 RESID 142 (N): HA 4.445 4.445 4.380 0.065 RESID 142 (N): C 178.762 178.762 177.659 1.103 RESID 142 (N): CA 56.454 56.454 56.897 -0.443 RESID 142 (N): CB 37.264 37.264 38.469 -1.205 RESID 142 (N): H 8.288 8.288 7.973 0.315 RESID 143 (E): N 119.853 119.853 120.454 -0.601 RESID 143 (E): HA 4.145 4.145 4.029 0.116 RESID 143 (E): C 179.037 179.037 179.346 -0.309 RESID 143 (E): CA 59.643 59.643 59.268 0.375 RESID 143 (E): CB 29.635 29.635 29.731 -0.096 RESID 143 (E): H 7.800 7.800 8.190 -0.390 RESID 144 (V): N 119.901 119.901 119.625 0.276 RESID 144 (V): HA 3.491 3.491 3.619 -0.128 RESID 144 (V): C 177.908 177.908 177.667 0.241 RESID 144 (V): CA 66.941 66.941 66.057 0.884 RESID 144 (V): CB 31.571 31.571 31.841 -0.270 RESID 144 (V): H 7.919 7.919 8.157 -0.238 RESID 145 (L): N 118.426 118.426 120.182 -1.756 RESID 145 (L): HA 3.916 3.916 4.011 -0.095 RESID 145 (L): C 180.097 180.097 178.574 1.523 RESID 145 (L): CA 58.156 58.156 57.692 0.464 RESID 145 (L): CB 40.967 40.967 41.445 -0.478 RESID 145 (L): H 8.982 8.982 8.112 0.870 RESID 146 (A): N 119.677 119.677 120.127 -0.450 RESID 146 (A): HA 4.194 4.194 4.089 0.105 RESID 146 (A): C 179.476 179.476 179.797 -0.321 RESID 146 (A): CA 54.735 54.735 55.095 -0.360 RESID 146 (A): CB 17.929 17.929 18.273 -0.344 RESID 146 (A): H 7.513 7.513 8.051 -0.538 RESID 147 (K): N 116.071 116.071 118.619 -2.548 RESID 147 (K): HA 4.381 4.381 4.211 0.170 RESID 147 (K): C 177.596 177.596 176.704 0.892 RESID 147 (K): CA 55.357 55.357 57.960 -2.603 RESID 147 (K): CB 32.716 32.716 32.425 0.291 RESID 147 (K): H 7.600 7.600 7.526 0.074 RESID 148 (L): N 119.200 119.200 118.779 0.421 RESID 148 (L): HA 4.197 4.197 4.531 -0.334 RESID 148 (L): C 177.001 177.001 176.623 0.378 RESID 148 (L): CA 55.952 55.952 53.916 2.036 RESID 148 (L): CB 42.332 42.332 42.169 0.163 RESID 148 (L): H 7.664 7.664 7.183 0.481 N HA C CA CB H RESID 3 (R): 1.672 -0.078 0.882 -1.025 2.982 0.168 RESID 4 (P): ----- -0.202 0.730 -0.199 -0.535 ----- RESID 5 (I): 3.330 -0.457 1.789 1.450 -1.958 0.167 RESID 6 (V): 2.312 -0.412 2.005 0.716 -1.484 -0.201 RESID 7 (V): -1.318 -0.345 0.514 0.400 -1.191 0.237 RESID 8 (G): -1.407 ----- -1.465 -0.074 ----- -0.126 RESID 9 (P): ----- ----- -0.872 -0.670 -0.624 ----- RESID 10 (P): ----- ----- -1.401 -0.428 -0.747 ----- RESID 11 (P): ----- ----- -1.117 -0.594 -0.108 ----- RESID 12 (P): ----- -0.079 1.493 -0.842 0.114 ----- RESID 13 (L): 7.720 -0.677 2.950 1.661 -3.452 0.707 RESID 14 (S): 1.025 -0.265 1.436 0.871 -0.658 -0.038 RESID 15 (G): 2.455 ----- 0.036 0.454 ----- -0.038 RESID 16 (G): -1.497 ----- -0.346 -0.692 ----- -0.567 RESID 17 (L): 6.708 -0.341 1.531 1.812 -1.933 0.689 RESID 18 (P): ----- -0.149 0.821 0.770 -0.895 ----- RESID 19 (G): 2.421 ----- 0.281 -0.064 ----- 0.727 RESID 20 (T): 1.307 0.204 -0.436 -2.613 1.008 -0.157 RESID 21 (E): 3.844 0.085 -0.141 1.058 0.612 0.371 RESID 22 (N): 0.854 0.291 1.558 -1.177 0.820 0.848 RESID 23 (S): 3.155 -0.250 0.969 1.429 -0.957 0.134 RESID 24 (D): 0.967 0.005 0.149 -0.665 -0.139 -0.408 RESID 25 (Q): 2.390 -0.125 0.514 0.668 -2.436 0.289 RESID 26 (A): 1.084 0.344 0.929 -0.955 0.968 0.286 RESID 27 (R): -0.794 -0.123 0.260 0.215 -0.342 -0.581 RESID 28 (D): 4.034 0.170 1.839 -0.878 0.061 0.326 RESID 29 (G): 3.064 ----- 1.640 1.048 ----- 0.127 RESID 30 (T): -3.174 -0.368 0.446 0.637 -0.127 -0.057 RESID 31 (L): -2.111 0.016 -0.117 0.494 0.337 -0.240 RESID 32 (P): ----- -0.262 0.981 0.689 -0.746 ----- RESID 33 (Y): -0.092 -0.254 -0.172 1.012 -1.636 -0.210 RESID 34 (T): 0.690 0.010 0.108 -0.651 0.302 -0.558 RESID 35 (K): -2.260 -0.209 ----- 0.563 -1.567 0.228 RESID 36 (D): ----- 0.366 0.851 1.531 2.578 -0.805 RESID 37 (R): -1.470 -0.054 1.078 1.957 1.126 1.799 RESID 38 (F): 3.416 -0.543 1.271 3.327 1.928 0.424 RESID 39 (Y): 1.748 -0.008 2.757 -1.784 2.277 0.197 RESID 40 (L): -0.843 -0.286 ----- 1.837 -2.141 1.440 RESID 41 (Q): ----- ----- 0.025 0.663 -1.935 ----- RESID 42 (P): ----- 0.188 -0.468 0.549 -0.083 ----- RESID 43 (L): 2.351 0.263 -1.468 -1.917 3.361 0.113 RESID 44 (P): ----- ----- -1.217 0.284 -0.540 ----- RESID 45 (P): ----- -0.344 0.120 1.506 0.639 ----- RESID 46 (T): 2.058 -0.104 0.024 0.279 -0.038 0.389 RESID 47 (E): 0.862 -0.143 0.757 0.876 0.837 0.049 RESID 48 (A): 3.623 -0.054 0.070 0.197 -0.166 1.224 RESID 49 (A): -2.044 -0.197 -0.998 0.063 -0.281 0.124 RESID 50 (Q): -2.511 -0.043 -0.172 -0.685 -0.666 -0.642 RESID 51 (R): 3.224 0.140 0.006 0.750 -0.851 -0.022 RESID 52 (A): 0.601 -0.145 0.107 -0.694 -0.978 0.335 RESID 53 (K): -1.894 -0.242 1.060 0.722 -0.227 -0.076 RESID 54 (V): 2.412 0.017 1.690 1.246 0.112 -0.015 RESID 55 (S): 2.149 -0.149 -0.543 0.727 -0.700 0.764 RESID 56 (A): -1.239 -0.254 -0.778 0.768 -0.267 0.659 RESID 57 (S): -1.053 0.139 0.269 1.077 -0.115 0.123 RESID 58 (E): 0.304 0.013 1.635 0.115 3.086 0.346 RESID 59 (I): 2.525 -0.161 -0.257 1.597 -1.401 0.545 RESID 60 (L): -1.787 -0.085 2.125 0.814 -0.727 -0.164 RESID 61 (N): -1.362 0.146 -0.291 -0.186 -0.754 -0.255 RESID 62 (V): -3.962 0.205 -0.197 -1.371 0.313 0.395 RESID 63 (K): 2.044 -0.458 -0.738 -0.454 -0.125 -0.589 RESID 64 (Q): -2.262 0.129 -1.538 -0.326 -1.006 -0.154 RESID 65 (F): -0.211 0.002 0.521 -2.452 0.490 -0.967 RESID 66 (I): -0.195 -0.641 -3.648 0.584 0.003 -0.272 RESID 67 (D): -9.199 -0.201 -0.079 0.300 -1.088 -1.107 RESID 68 (R): -2.699 0.010 -0.395 -0.404 0.739 -0.534 RESID 69 (K): 2.733 1.453 -0.808 -0.131 -2.288 0.025 RESID 70 (A): 1.341 0.351 -0.153 -2.008 0.079 0.306 RESID 71 (W): -3.566 0.133 -1.337 1.176 0.295 -0.477 RESID 72 (P): ----- ----- 1.375 0.472 -1.126 ----- RESID 74 (L): ----- 0.357 ----- -3.481 1.145 -1.217 RESID 75 (Q): -5.551 0.085 -0.614 2.716 ----- -0.607 RESID 76 (N): 4.560 0.060 2.451 2.583 -1.653 0.261 RESID 77 (D): 1.364 0.150 -0.431 0.590 1.558 0.571 RESID 78 (L): -2.041 0.032 -0.128 -0.157 1.250 0.733 RESID 79 (R): -2.532 0.036 0.997 0.381 0.243 0.556 RESID 80 (L): -0.873 0.262 0.293 -0.263 0.935 -0.804 RESID 81 (R): -3.304 -0.106 0.989 -0.833 -0.043 0.125 RESID 82 (A): -1.956 0.043 -0.237 0.409 0.963 1.071 RESID 83 (S): -0.555 0.507 3.349 -0.008 -0.152 0.267 RESID 84 (Y): -7.795 -1.150 -2.793 -0.712 4.273 -0.684 RESID 85 (L): 0.477 -0.449 -1.299 1.669 -0.189 -0.979 RESID 86 (R): -4.376 -0.280 -0.481 0.246 0.228 0.197 RESID 87 (Y): -2.231 0.113 -0.965 -4.074 1.206 0.276 RESID 88 (D): 0.634 0.034 -0.562 0.246 1.421 -0.162 RESID 89 (L): -2.272 -0.048 -0.631 1.019 0.911 -0.140 RESID 90 (K): -2.044 -0.152 0.836 1.177 -0.182 -0.285 RESID 91 (T): 1.265 -0.446 2.806 0.593 -0.705 -0.282 RESID 92 (V): -4.506 -0.426 0.622 0.743 0.611 -0.221 RESID 93 (I): 3.499 -0.455 0.779 2.799 1.436 1.003 RESID 94 (S): -4.397 -0.078 -1.044 0.732 0.152 -0.189 RESID 95 (A): -2.745 0.353 0.066 -2.224 0.577 -0.517 RESID 96 (K): 3.904 -0.877 -0.206 -0.606 -1.654 -0.065 RESID 97 (P): ----- -0.046 1.361 -0.468 1.718 ----- RESID 98 (K): 0.137 -0.599 1.486 4.427 -0.411 0.786 RESID 99 (D): -2.752 0.023 -0.372 -0.359 -0.931 0.538 RESID 100 (E): 0.685 0.330 -0.648 -1.698 1.789 -0.833 RESID 101 (K): 1.574 -0.065 -0.137 0.395 0.560 0.559 RESID 102 (K): -1.507 0.040 0.270 0.385 0.618 0.516 RESID 103 (S): -2.545 0.204 0.829 -0.000 -0.468 -0.338 RESID 104 (L): -0.147 0.280 0.656 0.065 0.036 -0.483 RESID 105 (Q): 4.342 0.047 0.134 0.947 0.150 1.044 RESID 106 (E): -0.341 0.058 0.463 0.587 0.351 0.105 RESID 107 (L): 0.099 0.208 0.675 -0.243 1.049 0.353 RESID 108 (T): -1.054 0.694 -0.626 0.667 -0.743 0.221 RESID 109 (S): 1.285 -0.081 1.516 -0.270 -0.672 0.017 RESID 110 (K): -1.203 0.130 0.527 0.545 0.022 -0.280 RESID 111 (L): -0.002 0.067 -1.537 0.227 -0.800 -0.274 RESID 112 (F): -0.343 0.092 0.197 3.835 -0.264 1.366 RESID 113 (S): 0.294 0.287 -0.093 0.033 -0.553 -0.069 RESID 114 (S): 0.834 0.076 -0.180 1.483 0.556 0.118 RESID 115 (I): 0.581 -0.065 2.319 0.370 -0.059 0.207 RESID 116 (D): 0.307 0.185 1.390 -0.252 -1.268 -0.195 RESID 117 (N): 0.311 -0.036 -0.209 -0.113 -1.860 0.120 RESID 118 (L): 3.950 0.093 -1.329 -0.277 -1.133 0.221 RESID 119 (D): 0.476 -0.137 0.266 0.590 1.154 0.259 RESID 120 (H): -1.405 -0.108 -1.047 1.152 -0.679 0.235 RESID 121 (A): 0.008 0.025 -0.265 -0.344 -0.481 -0.255 RESID 122 (A): -3.351 0.366 -0.011 -0.285 1.072 -0.216 RESID 123 (K): 4.036 -0.121 0.868 0.933 -0.514 0.021 RESID 124 (I): -9.008 0.133 -0.396 0.750 -1.051 -0.240 RESID 125 (K): 1.445 0.930 -0.260 -1.433 -0.925 -0.061 RESID 126 (S): -3.923 0.281 -0.029 -2.652 -0.251 -0.617 RESID 127 (P): ----- 0.230 0.492 0.605 0.372 ----- RESID 128 (T): -3.157 0.036 2.014 -1.011 -0.137 -0.666 RESID 129 (E): 1.127 -0.020 -0.250 0.016 1.581 0.426 RESID 130 (A): -1.292 -0.133 -0.643 -0.005 -0.093 0.544 RESID 131 (E): -0.628 -0.042 0.846 0.636 -0.121 -0.059 RESID 132 (K): -0.023 0.075 0.821 -0.477 -0.115 -0.261 RESID 133 (Y): -1.036 0.197 0.938 1.978 -1.056 0.348 RESID 134 (Y): 4.630 -0.024 -1.298 1.898 -0.183 0.922 RESID 135 (G): 0.564 ----- 1.171 0.522 ----- -0.476 RESID 136 (Q): -1.578 0.131 -0.958 0.235 -0.033 -0.292 RESID 137 (T): 2.931 0.032 1.287 3.445 -1.223 -0.189 RESID 138 (V): -0.184 -0.305 0.209 0.376 0.999 0.337 RESID 139 (S): -1.951 0.103 0.599 -0.216 -0.293 -0.248 RESID 140 (N): -1.620 -0.071 -0.150 -0.198 0.607 0.684 RESID 141 (I): 3.203 -0.035 -0.298 -0.437 -1.371 0.661 RESID 142 (N): 0.699 0.065 1.103 -0.443 -1.205 0.315 RESID 143 (E): -0.601 0.116 -0.309 0.375 -0.096 -0.390 RESID 144 (V): 0.276 -0.128 0.241 0.884 -0.270 -0.238 RESID 145 (L): -1.756 -0.095 1.523 0.464 -0.478 0.870 RESID 146 (A): -0.450 0.105 -0.321 -0.360 -0.344 -0.538 RESID 147 (K): -2.548 0.170 0.892 -2.603 0.291 0.074 RESID 148 (L): 0.421 -0.334 0.378 2.036 0.163 0.481 DATA CS_STAT_INFO N RMS: 2.734 ppm Count: 130 Average Difference: 0.063 +/- 2.743 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 146 Average Difference: 0.005 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.111 ppm Count: 143 Average Difference: -0.258 +/- 1.085 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 146 Average Difference: -0.246 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 139 Average Difference: 0.065 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 132 Average Difference: -0.072 +/- 0.528 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.771 1.546 RESID 2 (A): HA 4.294 4.294 4.085 0.209 RESID 2 (A): C 177.285 177.285 177.678 -0.393 RESID 2 (A): CA 52.361 52.361 53.536 -1.175 RESID 2 (A): CB 19.135 19.135 18.659 0.476 RESID 2 (A): H 8.532 8.532 8.453 0.079 RESID 3 (R): N 122.153 122.153 118.906 3.247 RESID 3 (R): HA 4.549 4.549 4.203 0.346 RESID 3 (R): C 174.172 174.172 173.855 0.317 RESID 3 (R): CA 53.157 53.157 55.568 -2.411 RESID 3 (R): CB 33.689 33.689 28.440 5.249 RESID 3 (R): H 8.365 8.365 8.381 -0.016 RESID 4 (P): HA 4.421 4.421 4.424 -0.003 RESID 4 (P): C 176.611 176.611 176.958 -0.347 RESID 4 (P): CA 62.896 62.896 62.617 0.279 RESID 4 (P): CB 31.678 31.678 32.306 -0.628 RESID 5 (I): N 121.708 121.708 121.676 0.032 RESID 5 (I): HA 4.132 4.132 4.129 0.003 RESID 5 (I): C 176.192 176.192 177.613 -1.421 RESID 5 (I): CA 61.082 61.082 61.430 -0.348 RESID 5 (I): CB 38.567 38.567 39.198 -0.631 RESID 5 (I): H 8.299 8.299 8.421 -0.122 RESID 6 (V): N 125.784 125.784 128.611 -2.827 RESID 6 (V): HA 4.143 4.143 3.854 0.289 RESID 6 (V): C 175.804 175.804 176.231 -0.427 RESID 6 (V): CA 62.102 62.102 64.343 -2.241 RESID 6 (V): CB 32.651 32.651 31.953 0.698 RESID 6 (V): H 8.276 8.276 8.607 -0.331 RESID 7 (V): N 125.834 125.834 118.487 7.347 RESID 7 (V): HA 4.139 4.139 3.885 0.254 RESID 7 (V): C 176.092 176.092 176.445 -0.353 RESID 7 (V): CA 62.148 62.148 63.220 -1.072 RESID 7 (V): CB 32.425 32.425 31.650 0.775 RESID 7 (V): H 8.373 8.373 7.630 0.743 RESID 8 (G): N 113.433 113.433 108.249 5.184 RESID 8 (G): C 170.954 170.954 173.354 -2.400 RESID 8 (G): CA 44.175 44.175 44.928 -0.753 RESID 8 (G): H 8.329 8.329 7.811 0.518 RESID 9 (P): C 174.457 174.457 174.968 -0.511 RESID 9 (P): CA 61.279 61.279 61.268 0.011 RESID 9 (P): CB 30.772 30.772 31.543 -0.771 RESID 10 (P): C 174.298 174.298 175.657 -1.359 RESID 10 (P): CA 61.352 61.352 61.594 -0.242 RESID 10 (P): CB 30.301 30.301 31.280 -0.979 RESID 11 (P): C 174.799 174.799 175.627 -0.828 RESID 11 (P): CA 61.382 61.382 61.666 -0.284 RESID 11 (P): CB 30.856 30.856 31.227 -0.371 RESID 12 (P): HA 4.420 4.420 4.515 -0.095 RESID 12 (P): C 177.050 177.050 177.470 -0.420 RESID 12 (P): CA 62.755 62.755 62.653 0.102 RESID 12 (P): CB 31.867 31.867 32.472 -0.605 RESID 13 (L): N 122.277 122.277 117.797 4.480 RESID 13 (L): HA 4.318 4.318 4.007 0.311 RESID 13 (L): C 177.667 177.667 176.320 1.347 RESID 13 (L): CA 55.337 55.337 55.541 -0.204 RESID 13 (L): CB 42.132 42.132 40.048 2.084 RESID 13 (L): H 8.390 8.390 8.690 -0.300 RESID 14 (S): N 116.217 116.217 114.913 1.304 RESID 14 (S): HA 4.429 4.429 4.649 -0.220 RESID 14 (S): C 175.007 175.007 175.167 -0.160 RESID 14 (S): CA 58.305 58.305 57.567 0.738 RESID 14 (S): CB 63.438 63.438 65.472 -2.034 RESID 14 (S): H 8.314 8.314 7.857 0.457 RESID 15 (G): N 110.768 110.768 106.934 3.834 RESID 15 (G): C 174.457 174.457 173.915 0.542 RESID 15 (G): CA 45.504 45.504 44.960 0.544 RESID 15 (G): H 8.436 8.436 8.465 -0.029 RESID 16 (G): N 108.501 108.501 107.135 1.366 RESID 16 (G): C 173.717 173.717 172.754 0.963 RESID 16 (G): CA 44.746 44.746 44.742 0.004 RESID 16 (G): H 8.237 8.237 7.634 0.603 RESID 17 (L): N 122.717 122.717 121.849 0.868 RESID 17 (L): HA 4.572 4.572 4.565 0.007 RESID 17 (L): C 175.465 175.465 176.364 -0.899 RESID 17 (L): CA 53.334 53.334 53.932 -0.598 RESID 17 (L): CB 41.527 41.527 41.917 -0.390 RESID 17 (L): H 8.180 8.180 8.232 -0.052 RESID 18 (P): HA 4.425 4.425 4.398 0.027 RESID 18 (P): C 177.505 177.505 177.236 0.269 RESID 18 (P): CA 63.535 63.535 62.753 0.782 RESID 18 (P): CB 31.827 31.827 32.455 -0.628 RESID 19 (G): N 109.845 109.845 107.194 2.651 RESID 19 (G): C 174.710 174.710 174.347 0.363 RESID 19 (G): CA 45.378 45.378 44.739 0.639 RESID 19 (G): H 8.614 8.614 8.634 -0.020 RESID 20 (T): N 112.697 112.697 116.434 -3.737 RESID 20 (T): HA 4.362 4.362 4.284 0.078 RESID 20 (T): C 174.913 174.913 174.482 0.431 RESID 20 (T): CA 61.852 61.852 61.982 -0.130 RESID 20 (T): CB 69.803 69.803 69.470 0.333 RESID 20 (T): H 8.011 8.011 7.879 0.132 RESID 21 (E): N 123.233 123.233 123.805 -0.572 RESID 21 (E): HA 4.282 4.282 3.836 0.446 RESID 21 (E): C 176.296 176.296 176.793 -0.497 RESID 21 (E): CA 56.965 56.965 57.425 -0.460 RESID 21 (E): CB 29.941 29.941 29.077 0.864 RESID 21 (E): H 8.735 8.735 8.934 -0.199 RESID 22 (N): N 119.605 119.605 114.910 4.695 RESID 22 (N): HA 4.735 4.735 4.201 0.534 RESID 22 (N): C 175.406 175.406 175.372 0.034 RESID 22 (N): CA 53.283 53.283 55.639 -2.356 RESID 22 (N): CB 38.855 38.855 38.096 0.759 RESID 22 (N): H 8.511 8.511 8.379 0.132 RESID 23 (S): N 116.810 116.810 113.814 2.996 RESID 23 (S): HA 4.411 4.411 4.155 0.256 RESID 23 (S): C 174.597 174.597 172.916 1.681 RESID 23 (S): CA 58.700 58.700 60.101 -1.401 RESID 23 (S): CB 63.811 63.811 62.847 0.964 RESID 23 (S): H 8.335 8.335 8.132 0.203 RESID 24 (D): N 122.299 122.299 121.289 1.010 RESID 24 (D): HA 4.574 4.574 4.654 -0.080 RESID 24 (D): C 176.498 176.498 175.852 0.646 RESID 24 (D): CA 54.905 54.905 53.230 1.675 RESID 24 (D): CB 40.902 40.902 41.516 -0.614 RESID 24 (D): H 8.456 8.456 8.502 -0.046 RESID 25 (Q): N 120.032 120.032 119.041 0.991 RESID 25 (Q): HA 4.237 4.237 4.276 -0.039 RESID 25 (Q): C 176.011 176.011 174.980 1.031 RESID 25 (Q): CA 56.173 56.173 55.030 1.143 RESID 25 (Q): CB 29.127 29.127 27.355 1.772 RESID 25 (Q): H 8.188 8.188 8.531 -0.343 RESID 26 (A): N 124.260 124.260 123.193 1.067 RESID 26 (A): HA 4.266 4.266 4.345 -0.079 RESID 26 (A): C 178.001 178.001 175.998 2.003 RESID 26 (A): CA 52.623 52.623 52.664 -0.041 RESID 26 (A): CB 18.752 18.752 20.096 -1.345 RESID 26 (A): H 8.242 8.242 7.638 0.604 RESID 27 (R): N 120.165 120.165 120.750 -0.585 RESID 27 (R): HA 4.293 4.293 4.505 -0.212 RESID 27 (R): C 176.263 176.263 173.619 2.644 RESID 27 (R): CA 56.166 56.166 55.879 0.287 RESID 27 (R): CB 30.610 30.610 32.303 -1.693 RESID 27 (R): H 8.206 8.206 8.184 0.022 RESID 28 (D): N 120.786 120.786 121.813 -1.027 RESID 28 (D): HA 4.578 4.578 4.978 -0.400 RESID 28 (D): C 176.867 176.867 174.920 1.947 RESID 28 (D): CA 54.304 54.304 52.441 1.863 RESID 28 (D): CB 40.980 40.980 42.981 -2.001 RESID 28 (D): H 8.318 8.318 8.387 -0.069 RESID 29 (G): N 109.645 109.645 107.220 2.425 RESID 29 (G): C 174.550 174.550 172.723 1.827 RESID 29 (G): CA 45.371 45.371 44.822 0.549 RESID 29 (G): H 8.381 8.381 8.396 -0.015 RESID 30 (T): N 113.478 113.478 113.272 0.206 RESID 30 (T): HA 4.279 4.279 5.001 -0.722 RESID 30 (T): C 174.550 174.550 173.477 1.073 RESID 30 (T): CA 62.197 62.197 61.312 0.885 RESID 30 (T): CB 69.834 69.834 71.093 -1.258 RESID 30 (T): H 8.118 8.118 8.182 -0.064 RESID 31 (L): N 125.438 125.438 121.105 4.333 RESID 31 (L): HA 4.605 4.605 5.159 -0.554 RESID 31 (L): C 175.354 175.354 174.869 0.485 RESID 31 (L): CA 52.903 52.903 52.951 -0.048 RESID 31 (L): CB 41.753 41.753 43.109 -1.356 RESID 31 (L): H 8.164 8.164 8.523 -0.359 RESID 32 (P): HA 4.355 4.355 4.840 -0.485 RESID 32 (P): C 176.448 176.448 176.165 0.283 RESID 32 (P): CA 63.183 63.183 62.518 0.665 RESID 32 (P): CB 31.672 31.672 33.148 -1.476 RESID 33 (Y): N 119.769 119.769 123.162 -3.393 RESID 33 (Y): HA 4.558 4.558 4.485 0.073 RESID 33 (Y): C 175.914 175.914 175.707 0.207 RESID 33 (Y): CA 57.839 57.839 57.312 0.527 RESID 33 (Y): CB 38.335 38.335 36.491 1.844 RESID 33 (Y): H 8.099 8.099 8.898 -0.799 RESID 34 (T): N 115.311 115.311 112.134 3.177 RESID 34 (T): HA 4.258 4.258 3.931 0.327 RESID 34 (T): C 174.362 174.362 173.131 1.231 RESID 34 (T): CA 61.462 61.462 62.878 -1.416 RESID 34 (T): CB 70.050 70.050 69.023 1.027 RESID 34 (T): H 7.839 7.839 8.079 -0.240 RESID 35 (K): N 122.839 122.839 119.909 2.930 RESID 35 (K): HA 4.192 4.192 4.624 -0.432 RESID 35 (K): CA 56.453 56.453 57.075 -0.622 RESID 35 (K): CB 32.750 32.750 33.278 -0.528 RESID 35 (K): H 8.205 8.205 8.121 0.083 RESID 36 (D): HA 4.455 4.455 4.885 -0.430 RESID 36 (D): C 178.037 178.037 178.271 -0.234 RESID 36 (D): CA 57.893 57.893 55.938 1.955 RESID 36 (D): CB 42.373 42.373 40.541 1.832 RESID 36 (D): H 7.999 7.999 8.377 -0.378 RESID 37 (R): N 118.703 118.703 120.218 -1.515 RESID 37 (R): HA 3.801 3.801 3.992 -0.191 RESID 37 (R): C 178.008 178.008 177.486 0.522 RESID 37 (R): CA 60.013 60.013 58.105 1.908 RESID 37 (R): CB 30.442 30.442 29.231 1.211 RESID 37 (R): H 8.917 8.917 8.110 0.807 RESID 38 (F): N 117.884 117.884 114.104 3.780 RESID 38 (F): HA 4.103 4.103 4.191 -0.088 RESID 38 (F): C 178.384 178.384 176.437 1.947 RESID 38 (F): CA 61.864 61.864 59.712 2.152 RESID 38 (F): CB 39.203 39.203 37.918 1.285 RESID 38 (F): H 7.572 7.572 7.187 0.385 RESID 39 (Y): N 117.866 117.866 114.815 3.051 RESID 39 (Y): HA 4.490 4.490 4.618 -0.128 RESID 39 (Y): C 179.544 179.544 176.815 2.729 RESID 39 (Y): CA 57.673 57.673 58.586 -0.913 RESID 39 (Y): CB 40.834 40.834 38.678 2.156 RESID 39 (Y): H 7.776 7.776 7.425 0.351 RESID 40 (L): N 119.124 119.124 121.204 -2.080 RESID 40 (L): HA 4.078 4.078 4.246 -0.168 RESID 40 (L): CA 58.104 58.104 57.092 1.012 RESID 40 (L): CB 40.334 40.334 42.757 -2.423 RESID 40 (L): H 8.987 8.987 7.819 1.168 RESID 41 (Q): C 173.826 173.826 173.604 0.222 RESID 41 (Q): CA 53.329 53.329 52.777 0.552 RESID 41 (Q): CB 29.121 29.121 29.706 -0.585 RESID 42 (P): HA 4.591 4.591 4.493 0.098 RESID 42 (P): C 176.576 176.576 175.934 0.642 RESID 42 (P): CA 63.414 63.414 62.691 0.723 RESID 42 (P): CB 32.219 32.219 32.707 -0.488 RESID 43 (L): N 123.140 123.140 120.790 2.350 RESID 43 (L): HA 4.950 4.950 4.715 0.235 RESID 43 (L): C 174.668 174.668 175.877 -1.209 RESID 43 (L): CA 51.693 51.693 52.595 -0.902 RESID 43 (L): CB 44.496 44.496 40.863 3.633 RESID 43 (L): H 8.436 8.436 8.352 0.084 RESID 44 (P): C 175.261 175.261 176.363 -1.102 RESID 44 (P): CA 61.348 61.348 61.198 0.150 RESID 44 (P): CB 30.811 30.811 31.785 -0.974 RESID 45 (P): HA 3.991 3.991 4.318 -0.327 RESID 45 (P): C 178.342 178.342 178.513 -0.171 RESID 45 (P): CA 66.710 66.710 65.168 1.542 RESID 45 (P): CB 32.245 32.245 31.822 0.423 RESID 46 (T): N 113.415 113.415 110.639 2.776 RESID 46 (T): HA 3.987 3.987 4.096 -0.109 RESID 46 (T): C 176.671 176.671 176.775 -0.104 RESID 46 (T): CA 66.476 66.476 65.175 1.300 RESID 46 (T): CB 67.881 67.881 68.330 -0.449 RESID 46 (T): H 8.726 8.726 8.128 0.598 RESID 47 (E): N 122.656 122.656 121.890 0.766 RESID 47 (E): HA 4.151 4.151 4.259 -0.108 RESID 47 (E): C 179.288 179.288 178.085 1.203 RESID 47 (E): CA 59.399 59.399 58.130 1.269 RESID 47 (E): CB 30.240 30.240 29.201 1.039 RESID 47 (E): H 7.788 7.788 7.952 -0.164 RESID 48 (A): N 125.745 125.745 121.640 4.105 RESID 48 (A): HA 3.988 3.988 4.119 -0.131 RESID 48 (A): C 179.169 179.169 178.634 0.535 RESID 48 (A): CA 55.177 55.177 54.606 0.571 RESID 48 (A): CB 18.095 18.095 18.346 -0.251 RESID 48 (A): H 9.216 9.216 7.782 1.434 RESID 49 (A): N 118.860 118.860 120.401 -1.541 RESID 49 (A): HA 3.861 3.861 3.990 -0.129 RESID 49 (A): C 178.795 178.795 180.004 -1.209 RESID 49 (A): CA 55.351 55.351 55.013 0.338 RESID 49 (A): CB 17.829 17.829 18.340 -0.511 RESID 49 (A): H 7.876 7.876 7.672 0.204 RESID 50 (Q): N 114.588 114.588 117.028 -2.440 RESID 50 (Q): HA 4.083 4.083 4.194 -0.111 RESID 50 (Q): C 178.779 178.779 178.852 -0.073 RESID 50 (Q): CA 58.164 58.164 58.711 -0.547 RESID 50 (Q): CB 27.727 27.727 29.046 -1.319 RESID 50 (Q): H 7.077 7.077 7.785 -0.708 RESID 51 (R): N 122.658 122.658 119.379 3.279 RESID 51 (R): HA 4.130 4.130 4.088 0.042 RESID 51 (R): C 178.701 178.701 178.529 0.172 RESID 51 (R): CA 60.411 60.411 59.452 0.959 RESID 51 (R): CB 29.239 29.239 30.224 -0.985 RESID 51 (R): H 8.050 8.050 7.602 0.448 RESID 52 (A): N 122.617 122.617 120.926 1.691 RESID 52 (A): HA 4.198 4.198 4.103 0.095 RESID 52 (A): C 179.455 179.455 178.810 0.645 RESID 52 (A): CA 54.248 54.248 54.798 -0.550 RESID 52 (A): CB 17.359 17.359 18.268 -0.909 RESID 52 (A): H 8.776 8.776 8.516 0.260 RESID 53 (K): N 115.660 115.660 118.070 -2.410 RESID 53 (K): HA 3.809 3.809 3.961 -0.152 RESID 53 (K): C 179.741 179.741 178.438 1.303 RESID 53 (K): CA 60.418 60.418 59.554 0.864 RESID 53 (K): CB 32.119 32.119 32.267 -0.148 RESID 53 (K): H 7.559 7.559 7.508 0.051 RESID 54 (V): N 121.965 121.965 119.922 2.043 RESID 54 (V): HA 3.742 3.742 3.507 0.235 RESID 54 (V): C 179.383 179.383 177.562 1.821 RESID 54 (V): CA 66.732 66.732 65.720 1.012 RESID 54 (V): CB 31.122 31.122 31.498 -0.376 RESID 54 (V): H 7.532 7.532 7.357 0.175 RESID 55 (S): N 118.423 118.423 115.892 2.531 RESID 55 (S): HA 4.189 4.189 4.249 -0.060 RESID 55 (S): C 176.311 176.311 176.485 -0.174 RESID 55 (S): CA 62.031 62.031 61.478 0.553 RESID 55 (S): CB 62.481 62.481 62.760 -0.279 RESID 55 (S): H 8.796 8.796 7.877 0.919 RESID 56 (A): N 121.540 121.540 122.910 -1.370 RESID 56 (A): HA 3.988 3.988 4.160 -0.172 RESID 56 (A): C 178.860 178.860 179.547 -0.687 RESID 56 (A): CA 55.387 55.387 54.567 0.820 RESID 56 (A): CB 17.976 17.976 18.585 -0.609 RESID 56 (A): H 8.946 8.946 7.950 0.996 RESID 57 (S): N 113.374 113.374 114.473 -1.099 RESID 57 (S): HA 4.383 4.383 4.243 0.140 RESID 57 (S): C 177.322 177.322 176.414 0.908 RESID 57 (S): CA 62.036 62.036 61.686 0.350 RESID 57 (S): CB 62.812 62.812 62.706 0.106 RESID 57 (S): H 7.914 7.914 7.438 0.476 RESID 58 (E): N 121.798 121.798 121.017 0.781 RESID 58 (E): HA 4.157 4.157 4.124 0.033 RESID 58 (E): C 180.669 180.669 178.426 2.243 RESID 58 (E): CA 59.268 59.268 58.742 0.527 RESID 58 (E): CB 32.639 32.639 29.319 3.320 RESID 58 (E): H 8.141 8.141 7.729 0.412 RESID 59 (I): N 122.257 122.257 118.763 3.494 RESID 59 (I): HA 3.788 3.788 3.811 -0.023 RESID 59 (I): C 177.566 177.566 178.220 -0.654 RESID 59 (I): CA 65.564 65.564 64.221 1.343 RESID 59 (I): CB 36.539 36.539 37.865 -1.326 RESID 59 (I): H 8.048 8.048 7.342 0.706 RESID 60 (L): N 117.387 117.387 118.691 -1.304 RESID 60 (L): HA 4.182 4.182 4.351 -0.169 RESID 60 (L): C 180.571 180.571 178.806 1.765 RESID 60 (L): CA 57.879 57.879 57.343 0.536 RESID 60 (L): CB 40.654 40.654 41.298 -0.644 RESID 60 (L): H 7.680 7.680 7.742 -0.062 RESID 61 (N): N 115.815 115.815 118.326 -2.511 RESID 61 (N): HA 4.878 4.878 4.533 0.345 RESID 61 (N): C 176.499 176.499 176.998 -0.499 RESID 61 (N): CA 54.041 54.041 55.941 -1.900 RESID 61 (N): CB 38.248 38.248 38.657 -0.409 RESID 61 (N): H 7.649 7.649 7.761 -0.112 RESID 62 (V): N 113.212 113.212 119.043 -5.831 RESID 62 (V): HA 4.478 4.478 4.041 0.437 RESID 62 (V): C 177.001 177.001 177.442 -0.441 RESID 62 (V): CA 63.379 63.379 64.188 -0.809 RESID 62 (V): CB 31.839 31.839 30.990 0.849 RESID 62 (V): H 8.077 8.077 7.581 0.496 RESID 63 (K): N 122.802 122.802 121.673 1.129 RESID 63 (K): HA 3.284 3.284 3.504 -0.220 RESID 63 (K): C 177.215 177.215 177.803 -0.588 RESID 63 (K): CA 58.637 58.637 59.480 -0.843 RESID 63 (K): CB 31.376 31.376 31.694 -0.318 RESID 63 (K): H 7.065 7.065 7.619 -0.554 RESID 64 (Q): N 115.109 115.109 115.283 -0.174 RESID 64 (Q): HA 4.067 4.067 4.015 0.052 RESID 64 (Q): C 177.275 177.275 177.363 -0.088 RESID 64 (Q): CA 58.142 58.142 57.963 0.179 RESID 64 (Q): CB 27.096 27.096 28.465 -1.369 RESID 64 (Q): H 7.633 7.633 7.422 0.211 RESID 65 (F): N 117.172 117.172 115.445 1.727 RESID 65 (F): HA 4.327 4.327 4.463 -0.136 RESID 65 (F): C 177.929 177.929 176.592 1.337 RESID 65 (F): CA 58.959 58.959 60.216 -1.257 RESID 65 (F): CB 39.117 39.117 39.973 -0.856 RESID 65 (F): H 7.171 7.171 7.979 -0.808 RESID 66 (I): N 120.163 120.163 120.578 -0.415 RESID 66 (I): HA 3.263 3.263 3.707 -0.444 RESID 66 (I): C 174.811 174.811 176.606 -1.795 RESID 66 (I): CA 65.540 65.540 64.510 1.030 RESID 66 (I): CB 37.624 37.624 37.921 -0.297 RESID 66 (I): H 7.381 7.381 7.183 0.198 RESID 67 (D): N 112.431 112.431 115.082 -2.651 RESID 67 (D): HA 4.223 4.223 4.436 -0.213 RESID 67 (D): C 177.672 177.672 176.460 1.212 RESID 67 (D): CA 57.242 57.242 55.122 2.120 RESID 67 (D): CB 39.807 39.807 40.793 -0.986 RESID 67 (D): H 7.014 7.014 7.722 -0.708 RESID 68 (R): N 113.824 113.824 119.396 -5.572 RESID 68 (R): HA 4.257 4.257 4.401 -0.144 RESID 68 (R): C 174.692 174.692 176.272 -1.580 RESID 68 (R): CA 55.374 55.374 55.897 -0.523 RESID 68 (R): CB 31.191 31.191 32.497 -1.306 RESID 68 (R): H 6.901 6.901 7.400 -0.499 RESID 69 (K): N 118.878 118.878 117.493 1.385 RESID 69 (K): HA 4.238 4.238 2.766 1.472 RESID 69 (K): C 174.137 174.137 175.194 -1.057 RESID 69 (K): CA 56.617 56.617 55.359 1.258 RESID 69 (K): CB 28.499 28.499 32.892 -4.393 RESID 69 (K): H 7.576 7.576 8.154 -0.578 RESID 70 (A): N 122.931 122.931 123.610 -0.679 RESID 70 (A): HA 4.576 4.576 4.300 0.276 RESID 70 (A): C 177.429 177.429 177.002 0.427 RESID 70 (A): CA 48.979 48.979 50.930 -1.951 RESID 70 (A): CB 17.116 17.116 16.744 0.372 RESID 70 (A): H 8.021 8.021 7.552 0.469 RESID 71 (W): N 119.538 119.538 120.776 -1.238 RESID 71 (W): HA 4.464 4.464 4.317 0.147 RESID 71 (W): C 175.088 175.088 176.291 -1.203 RESID 71 (W): CA 61.247 61.247 61.184 0.063 RESID 71 (W): CB 27.683 27.683 26.898 0.785 RESID 71 (W): H 7.039 7.039 6.818 0.221 RESID 72 (P): C 179.767 179.767 177.241 2.526 RESID 72 (P): CA 65.943 65.943 64.465 1.478 RESID 72 (P): CB 29.987 29.987 31.517 -1.530 RESID 74 (L): HA 3.888 3.888 3.903 -0.015 RESID 74 (L): CA 53.960 53.960 57.900 -3.940 RESID 74 (L): CB 42.570 42.570 41.778 0.792 RESID 74 (L): H 7.243 7.243 8.692 -1.449 RESID 75 (Q): N 112.641 112.641 116.338 -3.697 RESID 75 (Q): HA 3.960 3.960 3.897 0.063 RESID 75 (Q): C 177.566 177.566 177.709 -0.143 RESID 75 (Q): CA 62.216 62.216 58.642 3.574 RESID 75 (Q): H 7.778 7.778 8.114 -0.336 RESID 76 (N): N 122.906 122.906 118.905 4.001 RESID 76 (N): HA 4.476 4.476 4.587 -0.111 RESID 76 (N): C 179.848 179.848 177.156 2.692 RESID 76 (N): CA 58.720 58.720 55.371 3.349 RESID 76 (N): CB 36.814 36.814 39.017 -2.203 RESID 76 (N): H 7.840 7.840 7.665 0.175 RESID 77 (D): N 122.220 122.220 121.042 1.178 RESID 77 (D): HA 4.456 4.456 4.312 0.144 RESID 77 (D): C 178.326 178.326 178.435 -0.109 RESID 77 (D): CA 58.238 58.238 57.056 1.182 RESID 77 (D): CB 41.976 41.976 40.812 1.164 RESID 77 (D): H 8.751 8.751 8.428 0.323 RESID 78 (L): N 117.943 117.943 119.861 -1.918 RESID 78 (L): HA 4.011 4.011 4.023 -0.012 RESID 78 (L): C 178.037 178.037 178.047 -0.010 RESID 78 (L): CA 58.337 58.337 58.052 0.285 RESID 78 (L): CB 43.220 43.220 41.952 1.268 RESID 78 (L): H 8.679 8.679 7.934 0.745 RESID 79 (R): N 115.864 115.864 118.517 -2.653 RESID 79 (R): HA 3.986 3.986 3.938 0.048 RESID 79 (R): C 179.640 179.640 178.581 1.059 RESID 79 (R): CA 59.449 59.449 59.129 0.320 RESID 79 (R): CB 30.038 30.038 29.788 0.250 RESID 79 (R): H 8.019 8.019 7.967 0.052 RESID 80 (L): N 120.372 120.372 121.268 -0.896 RESID 80 (L): HA 3.921 3.921 4.093 -0.172 RESID 80 (L): C 178.661 178.661 178.772 -0.111 RESID 80 (L): CA 57.886 57.886 58.142 -0.256 RESID 80 (L): CB 42.408 42.408 41.497 0.911 RESID 80 (L): H 7.417 7.417 8.004 -0.587 RESID 81 (R): N 114.977 114.977 118.586 -3.609 RESID 81 (R): HA 3.915 3.915 4.077 -0.162 RESID 81 (R): C 179.411 179.411 178.486 0.925 RESID 81 (R): CA 57.912 57.912 58.114 -0.202 RESID 81 (R): CB 29.374 29.374 29.051 0.323 RESID 81 (R): H 8.397 8.397 7.892 0.505 RESID 82 (A): N 119.805 119.805 122.488 -2.683 RESID 82 (A): HA 4.181 4.181 3.805 0.376 RESID 82 (A): C 179.414 179.414 179.466 -0.052 RESID 82 (A): CA 55.488 55.488 54.962 0.525 RESID 82 (A): CB 18.698 18.698 17.573 1.125 RESID 82 (A): H 9.140 9.140 8.094 1.046 RESID 83 (S): N 114.702 114.702 115.768 -1.066 RESID 83 (S): HA 4.253 4.253 4.019 0.234 RESID 83 (S): C 179.787 179.787 175.959 3.828 RESID 83 (S): CA 61.927 61.927 62.193 -0.266 RESID 83 (S): CB 62.704 62.704 62.959 -0.255 RESID 83 (S): H 7.751 7.751 7.963 -0.212 RESID 84 (Y): N 113.337 113.337 122.972 -9.635 RESID 84 (Y): HA 3.286 3.286 4.293 -1.007 RESID 84 (Y): C 175.253 175.253 177.282 -2.029 RESID 84 (Y): CA 59.142 59.142 60.996 -1.855 RESID 84 (Y): CB 42.023 42.023 38.448 3.575 RESID 84 (Y): H 7.045 7.045 7.942 -0.897 RESID 85 (L): N 121.592 121.592 120.285 1.307 RESID 85 (L): HA 3.793 3.793 3.859 -0.066 RESID 85 (L): C 177.337 177.337 178.347 -1.010 RESID 85 (L): CA 59.137 59.137 57.725 1.412 RESID 85 (L): CB 41.724 41.724 41.557 0.167 RESID 85 (L): H 7.817 7.817 8.185 -0.368 RESID 86 (R): N 115.275 115.275 119.316 -4.041 RESID 86 (R): HA 3.836 3.836 3.880 -0.043 RESID 86 (R): C 178.060 178.060 178.577 -0.517 RESID 86 (R): CA 60.211 60.211 59.077 1.134 RESID 86 (R): CB 30.005 30.005 29.666 0.339 RESID 86 (R): H 8.091 8.091 8.380 -0.289 RESID 87 (Y): N 115.945 115.945 117.367 -1.422 RESID 87 (Y): HA 4.340 4.340 4.236 0.104 RESID 87 (Y): C 177.599 177.599 178.606 -1.007 RESID 87 (Y): CA 56.443 56.443 60.032 -3.589 RESID 87 (Y): CB 38.864 38.864 37.587 1.277 RESID 87 (Y): H 8.164 8.164 7.804 0.360 RESID 88 (D): N 120.649 120.649 119.554 1.095 RESID 88 (D): HA 4.440 4.440 4.428 0.012 RESID 88 (D): C 178.265 178.265 178.608 -0.343 RESID 88 (D): CA 57.924 57.924 56.147 1.777 RESID 88 (D): CB 42.144 42.144 40.979 1.165 RESID 88 (D): H 8.021 8.021 7.540 0.481 RESID 89 (L): N 118.115 118.115 120.843 -2.728 RESID 89 (L): HA 4.003 4.003 3.991 0.012 RESID 89 (L): C 178.075 178.075 178.419 -0.344 RESID 89 (L): CA 58.794 58.794 57.587 1.207 RESID 89 (L): CB 42.181 42.181 41.275 0.906 RESID 89 (L): H 8.665 8.665 8.712 -0.047 RESID 90 (K): N 115.802 115.802 117.231 -1.429 RESID 90 (K): HA 3.980 3.980 4.118 -0.138 RESID 90 (K): C 179.669 179.669 178.845 0.824 RESID 90 (K): CA 60.118 60.118 58.655 1.463 RESID 90 (K): CB 31.763 31.763 31.801 -0.038 RESID 90 (K): H 8.002 8.002 7.984 0.018 RESID 91 (T): N 117.273 117.273 115.997 1.276 RESID 91 (T): HA 3.838 3.838 4.162 -0.324 RESID 91 (T): C 179.536 179.536 176.541 2.995 RESID 91 (T): CA 66.719 66.719 65.797 0.922 RESID 91 (T): CB 68.426 68.426 69.056 -0.630 RESID 91 (T): H 7.365 7.365 7.579 -0.214 RESID 92 (V): N 118.866 118.866 121.490 -2.624 RESID 92 (V): HA 3.419 3.419 3.963 -0.544 RESID 92 (V): C 178.807 178.807 178.938 -0.131 RESID 92 (V): CA 67.210 67.210 65.882 1.328 RESID 92 (V): CB 32.308 32.308 31.328 0.980 RESID 92 (V): H 7.964 7.964 7.816 0.148 RESID 93 (I): N 118.869 118.869 113.773 5.096 RESID 93 (I): HA 3.378 3.378 3.859 -0.481 RESID 93 (I): C 178.037 178.037 176.446 1.591 RESID 93 (I): CA 66.531 66.531 63.270 3.261 RESID 93 (I): CB 38.361 38.361 37.028 1.333 RESID 93 (I): H 8.976 8.976 8.095 0.881 RESID 94 (S): N 112.225 112.225 115.554 -3.329 RESID 94 (S): HA 4.195 4.195 4.287 -0.092 RESID 94 (S): C 174.264 174.264 175.649 -1.385 RESID 94 (S): CA 61.516 61.516 60.401 1.115 RESID 94 (S): CB 62.949 62.949 63.462 -0.513 RESID 94 (S): H 7.757 7.757 7.683 0.074 RESID 95 (A): N 121.015 121.015 122.940 -1.925 RESID 95 (A): HA 4.556 4.556 4.413 0.143 RESID 95 (A): C 177.789 177.789 177.972 -0.183 RESID 95 (A): CA 51.612 51.612 52.544 -0.932 RESID 95 (A): CB 19.864 19.864 19.528 0.336 RESID 95 (A): H 7.159 7.159 7.415 -0.256 RESID 96 (K): N 120.570 120.570 120.747 -0.177 RESID 96 (K): HA 3.883 3.883 4.533 -0.650 RESID 96 (K): C 174.077 174.077 174.639 -0.562 RESID 96 (K): CA 53.400 53.400 54.373 -0.973 RESID 96 (K): CB 32.224 32.224 32.026 0.198 RESID 96 (K): H 7.439 7.439 7.364 0.075 RESID 97 (P): HA 4.548 4.548 4.484 0.064 RESID 97 (P): C 177.275 177.275 177.811 -0.536 RESID 97 (P): CA 62.529 62.529 62.519 0.010 RESID 97 (P): CB 32.498 32.498 32.738 -0.240 RESID 98 (K): N 120.567 120.567 120.466 0.101 RESID 98 (K): HA 3.842 3.842 3.921 -0.079 RESID 98 (K): C 178.098 178.098 178.963 -0.865 RESID 98 (K): CA 60.907 60.907 60.052 0.855 RESID 98 (K): CB 32.911 32.911 31.783 1.128 RESID 98 (K): H 8.627 8.627 8.681 -0.054 RESID 99 (D): N 117.836 117.836 118.876 -1.040 RESID 99 (D): HA 4.491 4.491 4.471 0.020 RESID 99 (D): C 178.051 178.051 178.413 -0.362 RESID 99 (D): CA 57.211 57.211 57.267 -0.056 RESID 99 (D): CB 39.740 39.740 40.583 -0.843 RESID 99 (D): H 8.946 8.946 8.289 0.657 RESID 100 (E): N 120.622 120.622 119.425 1.197 RESID 100 (E): HA 4.331 4.331 4.050 0.281 RESID 100 (E): C 178.194 178.194 178.916 -0.722 RESID 100 (E): CA 57.991 57.991 59.414 -1.423 RESID 100 (E): CB 31.097 31.097 29.099 1.998 RESID 100 (E): H 7.844 7.844 8.434 -0.590 RESID 101 (K): N 120.722 120.722 119.001 1.721 RESID 101 (K): HA 3.845 3.845 3.913 -0.068 RESID 101 (K): C 178.250 178.250 178.539 -0.289 RESID 101 (K): CA 60.617 60.617 59.990 0.627 RESID 101 (K): CB 32.857 32.857 32.198 0.659 RESID 101 (K): H 8.340 8.340 8.724 -0.384 RESID 102 (K): N 117.984 117.984 119.294 -1.310 RESID 102 (K): HA 4.118 4.118 4.099 0.019 RESID 102 (K): C 179.027 179.027 178.768 0.259 RESID 102 (K): CA 59.678 59.678 58.883 0.795 RESID 102 (K): CB 32.471 32.471 31.886 0.585 RESID 102 (K): H 7.837 7.837 7.627 0.210 RESID 103 (S): N 113.241 113.241 116.144 -2.903 RESID 103 (S): HA 4.307 4.307 4.105 0.202 RESID 103 (S): C 177.670 177.670 176.724 0.946 RESID 103 (S): CA 61.695 61.695 61.927 -0.232 RESID 103 (S): CB 62.531 62.531 62.994 -0.463 RESID 103 (S): H 7.995 7.995 8.215 -0.220 RESID 104 (L): N 121.281 121.281 121.502 -0.221 RESID 104 (L): HA 4.242 4.242 3.987 0.255 RESID 104 (L): C 179.883 179.883 179.113 0.770 RESID 104 (L): CA 57.958 57.958 57.884 0.074 RESID 104 (L): CB 41.934 41.934 41.862 0.072 RESID 104 (L): H 8.066 8.066 8.684 -0.618 RESID 105 (Q): N 122.396 122.396 118.675 3.721 RESID 105 (Q): HA 4.069 4.069 3.927 0.142 RESID 105 (Q): C 178.833 178.833 178.742 0.091 RESID 105 (Q): CA 59.586 59.586 59.009 0.577 RESID 105 (Q): CB 28.160 28.160 28.167 -0.007 RESID 105 (Q): H 8.965 8.965 8.055 0.910 RESID 106 (E): N 120.590 120.590 120.294 0.296 RESID 106 (E): HA 4.138 4.138 4.113 0.025 RESID 106 (E): C 179.631 179.631 179.171 0.460 RESID 106 (E): CA 59.582 59.582 58.727 0.855 RESID 106 (E): CB 29.476 29.476 29.211 0.265 RESID 106 (E): H 8.199 8.199 8.147 0.052 RESID 107 (L): N 119.888 119.888 120.343 -0.455 RESID 107 (L): HA 4.150 4.150 4.062 0.088 RESID 107 (L): C 179.661 179.661 179.166 0.495 RESID 107 (L): CA 57.706 57.706 58.059 -0.353 RESID 107 (L): CB 42.464 42.464 41.498 0.966 RESID 107 (L): H 7.953 7.953 7.859 0.094 RESID 108 (T): N 115.260 115.260 115.113 0.147 RESID 108 (T): HA 4.299 4.299 3.967 0.332 RESID 108 (T): C 176.166 176.166 177.014 -0.848 RESID 108 (T): CA 67.673 67.673 66.961 0.712 RESID 108 (T): CB 67.465 67.465 68.010 -0.545 RESID 108 (T): H 8.645 8.645 8.552 0.093 RESID 109 (S): N 118.325 118.325 116.657 1.668 RESID 109 (S): HA 4.151 4.151 4.093 0.058 RESID 109 (S): C 177.444 177.444 176.685 0.759 RESID 109 (S): CA 61.720 61.720 61.220 0.500 RESID 109 (S): CB 62.277 62.277 62.821 -0.544 RESID 109 (S): H 8.285 8.285 8.080 0.205 RESID 110 (K): N 122.423 122.423 122.437 -0.014 RESID 110 (K): HA 4.128 4.128 4.128 -0.000 RESID 110 (K): C 178.884 178.884 179.046 -0.162 RESID 110 (K): CA 59.819 59.819 58.562 1.257 RESID 110 (K): CB 32.401 32.401 32.003 0.398 RESID 110 (K): H 7.582 7.582 8.317 -0.735 RESID 111 (L): N 120.270 120.270 120.730 -0.460 RESID 111 (L): HA 4.086 4.086 4.159 -0.073 RESID 111 (L): C 177.917 177.917 178.799 -0.882 RESID 111 (L): CA 57.832 57.832 58.154 -0.322 RESID 111 (L): CB 41.085 41.085 42.134 -1.049 RESID 111 (L): H 7.947 7.947 8.438 -0.491 RESID 112 (F): N 116.713 116.713 116.929 -0.216 RESID 112 (F): HA 4.296 4.296 4.299 -0.003 RESID 112 (F): C 177.965 177.965 177.751 0.214 RESID 112 (F): CA 62.640 62.640 60.601 2.039 RESID 112 (F): CB 37.213 37.213 38.095 -0.882 RESID 112 (F): H 8.697 8.697 7.946 0.751 RESID 113 (S): N 116.862 116.862 116.860 0.002 RESID 113 (S): HA 4.470 4.470 4.224 0.246 RESID 113 (S): C 176.759 176.759 176.639 0.120 RESID 113 (S): CA 62.121 62.121 62.246 -0.125 RESID 113 (S): CB 62.139 62.139 62.526 -0.387 RESID 113 (S): H 8.110 8.110 8.109 0.001 RESID 114 (S): N 119.109 119.109 119.091 0.018 RESID 114 (S): HA 4.295 4.295 4.165 0.130 RESID 114 (S): C 176.318 176.318 176.325 -0.007 RESID 114 (S): CA 62.939 62.939 61.809 1.130 RESID 114 (S): CB 63.178 63.178 63.098 0.080 RESID 114 (S): H 8.165 8.165 7.931 0.234 RESID 115 (I): N 123.838 123.838 123.058 0.780 RESID 115 (I): HA 3.641 3.641 3.682 -0.041 RESID 115 (I): C 179.528 179.528 177.244 2.284 RESID 115 (I): CA 66.148 66.148 65.748 0.401 RESID 115 (I): CB 37.727 37.727 37.726 0.001 RESID 115 (I): H 8.135 8.135 7.653 0.482 RESID 116 (D): N 120.581 120.581 120.424 0.157 RESID 116 (D): HA 4.439 4.439 4.394 0.045 RESID 116 (D): C 179.669 179.669 178.922 0.747 RESID 116 (D): CA 57.699 57.699 58.024 -0.325 RESID 116 (D): CB 39.584 39.584 40.751 -1.167 RESID 116 (D): H 8.131 8.131 8.246 -0.115 RESID 117 (N): N 119.439 119.439 119.095 0.344 RESID 117 (N): HA 4.320 4.320 4.283 0.037 RESID 117 (N): C 177.334 177.334 177.455 -0.121 RESID 117 (N): CA 55.653 55.653 55.737 -0.084 RESID 117 (N): CB 36.116 36.116 37.730 -1.614 RESID 117 (N): H 7.953 7.953 8.133 -0.180 RESID 118 (L): N 125.510 125.510 121.596 3.914 RESID 118 (L): HA 4.244 4.244 4.202 0.042 RESID 118 (L): C 176.811 176.811 177.802 -0.991 RESID 118 (L): CA 57.769 57.769 58.150 -0.381 RESID 118 (L): CB 40.877 40.877 42.075 -1.198 RESID 118 (L): H 8.352 8.352 7.940 0.412 RESID 119 (D): N 120.222 120.222 119.809 0.413 RESID 119 (D): HA 4.125 4.125 4.292 -0.167 RESID 119 (D): C 178.310 178.310 178.006 0.304 RESID 119 (D): CA 57.940 57.940 57.612 0.328 RESID 119 (D): CB 41.848 41.848 40.803 1.045 RESID 119 (D): H 8.579 8.579 8.498 0.081 RESID 120 (H): N 117.587 117.587 119.082 -1.495 RESID 120 (H): HA 4.115 4.115 4.311 -0.196 RESID 120 (H): C 176.573 176.573 177.673 -1.100 RESID 120 (H): CA 60.844 60.844 59.922 0.922 RESID 120 (H): CB 29.010 29.010 29.597 -0.587 RESID 120 (H): H 8.170 8.170 8.086 0.084 RESID 121 (A): N 121.398 121.398 121.692 -0.294 RESID 121 (A): HA 3.994 3.994 4.133 -0.139 RESID 121 (A): C 178.239 178.239 179.193 -0.954 RESID 121 (A): CA 54.800 54.800 55.286 -0.486 RESID 121 (A): CB 17.844 17.844 18.271 -0.427 RESID 121 (A): H 8.168 8.168 8.330 -0.162 RESID 122 (A): N 117.609 117.609 121.219 -3.610 RESID 122 (A): HA 3.871 3.871 4.223 -0.352 RESID 122 (A): C 179.738 179.738 179.683 0.055 RESID 122 (A): CA 54.459 54.459 55.171 -0.712 RESID 122 (A): CB 19.320 19.320 18.672 0.648 RESID 122 (A): H 7.822 7.822 8.268 -0.446 RESID 123 (K): N 122.148 122.148 116.691 5.457 RESID 123 (K): HA 3.811 3.811 4.055 -0.244 RESID 123 (K): C 178.828 178.828 177.693 1.135 RESID 123 (K): CA 59.565 59.565 58.992 0.573 RESID 123 (K): CB 32.068 32.068 32.622 -0.554 RESID 123 (K): H 8.062 8.062 7.973 0.089 RESID 124 (I): N 108.686 108.686 116.921 -8.235 RESID 124 (I): HA 4.128 4.128 3.994 0.134 RESID 124 (I): C 174.838 174.838 174.898 -0.060 RESID 124 (I): CA 61.063 61.063 60.408 0.655 RESID 124 (I): CB 37.200 37.200 38.626 -1.426 RESID 124 (I): H 7.457 7.457 7.883 -0.426 RESID 125 (K): N 120.011 120.011 116.257 3.754 RESID 125 (K): HA 4.294 4.294 3.178 1.116 RESID 125 (K): C 174.814 174.814 175.405 -0.591 RESID 125 (K): CA 55.940 55.940 56.961 -1.021 RESID 125 (K): CB 28.903 28.903 28.051 0.852 RESID 125 (K): H 7.121 7.121 7.459 -0.338 RESID 126 (S): N 111.274 111.274 115.862 -4.588 RESID 126 (S): HA 5.103 5.103 4.918 0.185 RESID 126 (S): C 173.482 173.482 173.526 -0.044 RESID 126 (S): CA 53.133 53.133 55.975 -2.842 RESID 126 (S): CB 63.518 63.518 64.027 -0.509 RESID 126 (S): H 7.274 7.274 8.310 -1.036 RESID 127 (P): HA 4.480 4.480 4.554 -0.074 RESID 127 (P): C 179.083 179.083 178.591 0.492 RESID 127 (P): CA 65.872 65.872 65.012 0.860 RESID 127 (P): CB 32.537 32.537 32.490 0.047 RESID 128 (T): N 109.654 109.654 113.841 -4.187 RESID 128 (T): HA 4.145 4.145 4.202 -0.057 RESID 128 (T): C 178.503 178.503 176.585 1.918 RESID 128 (T): CA 65.146 65.146 65.864 -0.718 RESID 128 (T): CB 67.844 67.844 68.429 -0.585 RESID 128 (T): H 7.833 7.833 8.446 -0.613 RESID 129 (E): N 122.672 122.672 121.904 0.768 RESID 129 (E): HA 4.096 4.096 4.047 0.049 RESID 129 (E): C 178.122 178.122 177.908 0.214 RESID 129 (E): CA 58.732 58.732 58.922 -0.190 RESID 129 (E): CB 30.403 30.403 28.639 1.764 RESID 129 (E): H 8.077 8.077 8.327 -0.250 RESID 130 (A): N 122.154 122.154 122.978 -0.824 RESID 130 (A): HA 4.060 4.060 4.236 -0.176 RESID 130 (A): C 179.145 179.145 179.592 -0.447 RESID 130 (A): CA 55.514 55.514 55.650 -0.136 RESID 130 (A): CB 18.188 18.188 18.466 -0.278 RESID 130 (A): H 8.733 8.733 8.082 0.651 RESID 131 (E): N 117.714 117.714 118.938 -1.224 RESID 131 (E): HA 4.073 4.073 4.075 -0.002 RESID 131 (E): C 179.714 179.714 179.210 0.504 RESID 131 (E): CA 60.181 60.181 59.464 0.717 RESID 131 (E): CB 29.454 29.454 29.517 -0.063 RESID 131 (E): H 8.348 8.348 8.265 0.083 RESID 132 (K): N 120.922 120.922 120.856 0.066 RESID 132 (K): HA 4.042 4.042 4.034 0.008 RESID 132 (K): C 180.047 180.047 179.395 0.652 RESID 132 (K): CA 59.034 59.034 59.101 -0.067 RESID 132 (K): CB 32.176 32.176 31.940 0.236 RESID 132 (K): H 7.595 7.595 7.731 -0.136 RESID 133 (Y): N 116.687 116.687 118.922 -2.235 RESID 133 (Y): HA 4.475 4.475 4.294 0.181 RESID 133 (Y): C 179.167 179.167 178.370 0.797 RESID 133 (Y): CA 62.581 62.581 60.733 1.848 RESID 133 (Y): CB 36.957 36.957 37.919 -0.961 RESID 133 (Y): H 8.568 8.568 8.235 0.333 RESID 134 (Y): N 126.966 126.966 122.166 4.800 RESID 134 (Y): HA 4.180 4.180 4.228 -0.048 RESID 134 (Y): C 176.382 176.382 177.643 -1.261 RESID 134 (Y): CA 63.329 63.329 61.315 2.014 RESID 134 (Y): CB 38.054 38.054 38.181 -0.127 RESID 134 (Y): H 9.591 9.591 8.654 0.937 RESID 135 (G): N 106.437 106.437 106.019 0.418 RESID 135 (G): C 177.239 177.239 176.056 1.183 RESID 135 (G): CA 47.426 47.426 47.056 0.370 RESID 135 (G): H 8.182 8.182 8.645 -0.463 RESID 136 (Q): N 119.338 119.338 120.980 -1.642 RESID 136 (Q): HA 4.150 4.150 3.949 0.201 RESID 136 (Q): C 177.682 177.682 178.670 -0.988 RESID 136 (Q): CA 59.093 59.093 59.215 -0.122 RESID 136 (Q): CB 28.789 28.789 28.678 0.111 RESID 136 (Q): H 7.615 7.615 7.913 -0.298 RESID 137 (T): N 118.566 118.566 117.225 1.341 RESID 137 (T): HA 4.131 4.131 4.046 0.085 RESID 137 (T): C 177.307 177.307 176.350 0.957 RESID 137 (T): CA 68.317 68.317 66.755 1.562 RESID 137 (T): CB 67.191 67.191 68.408 -1.217 RESID 137 (T): H 8.053 8.053 8.183 -0.130 RESID 138 (V): N 121.457 121.457 121.609 -0.152 RESID 138 (V): HA 3.191 3.191 3.505 -0.314 RESID 138 (V): C 177.718 177.718 177.645 0.073 RESID 138 (V): CA 67.231 67.231 66.378 0.853 RESID 138 (V): CB 31.430 31.430 29.913 1.517 RESID 138 (V): H 8.324 8.324 8.226 0.098 RESID 139 (S): N 113.316 113.316 115.635 -2.319 RESID 139 (S): HA 4.189 4.189 4.060 0.129 RESID 139 (S): C 177.385 177.385 176.818 0.567 RESID 139 (S): CA 61.748 61.748 62.356 -0.608 RESID 139 (S): CB 62.475 62.475 62.772 -0.297 RESID 139 (S): H 7.481 7.481 8.042 -0.561 RESID 140 (N): N 119.386 119.386 120.483 -1.097 RESID 140 (N): HA 4.546 4.546 4.612 -0.066 RESID 140 (N): C 178.003 178.003 177.970 0.033 RESID 140 (N): CA 55.941 55.941 56.282 -0.341 RESID 140 (N): CB 38.909 38.909 38.647 0.262 RESID 140 (N): H 8.467 8.467 8.052 0.415 RESID 141 (I): N 123.371 123.371 120.568 2.803 RESID 141 (I): HA 3.549 3.549 3.549 -0.000 RESID 141 (I): C 177.242 177.242 177.525 -0.283 RESID 141 (I): CA 65.195 65.195 65.650 -0.455 RESID 141 (I): CB 36.316 36.316 37.831 -1.515 RESID 141 (I): H 9.189 9.189 8.389 0.800 RESID 142 (N): N 119.151 119.151 118.488 0.663 RESID 142 (N): HA 4.445 4.445 4.325 0.120 RESID 142 (N): C 178.762 178.762 177.438 1.324 RESID 142 (N): CA 56.454 56.454 56.530 -0.076 RESID 142 (N): CB 37.264 37.264 38.350 -1.086 RESID 142 (N): H 8.288 8.288 8.422 -0.134 RESID 143 (E): N 119.853 119.853 119.954 -0.101 RESID 143 (E): HA 4.145 4.145 4.044 0.101 RESID 143 (E): C 179.037 179.037 179.297 -0.260 RESID 143 (E): CA 59.643 59.643 59.254 0.389 RESID 143 (E): CB 29.635 29.635 29.721 -0.086 RESID 143 (E): H 7.800 7.800 8.246 -0.446 RESID 144 (V): N 119.901 119.901 119.417 0.484 RESID 144 (V): HA 3.491 3.491 3.722 -0.231 RESID 144 (V): C 177.908 177.908 177.829 0.079 RESID 144 (V): CA 66.941 66.941 65.698 1.243 RESID 144 (V): CB 31.571 31.571 31.398 0.173 RESID 144 (V): H 7.919 7.919 7.891 0.028 RESID 145 (L): N 118.426 118.426 120.527 -2.101 RESID 145 (L): HA 3.916 3.916 3.988 -0.072 RESID 145 (L): C 180.097 180.097 178.605 1.492 RESID 145 (L): CA 58.156 58.156 57.786 0.369 RESID 145 (L): CB 40.967 40.967 41.104 -0.137 RESID 145 (L): H 8.982 8.982 8.292 0.690 RESID 146 (A): N 119.677 119.677 119.395 0.282 RESID 146 (A): HA 4.194 4.194 4.008 0.186 RESID 146 (A): C 179.476 179.476 178.910 0.566 RESID 146 (A): CA 54.735 54.735 54.801 -0.066 RESID 146 (A): CB 17.929 17.929 18.405 -0.476 RESID 146 (A): H 7.513 7.513 8.029 -0.516 RESID 147 (K): N 116.071 116.071 116.418 -0.347 RESID 147 (K): HA 4.381 4.381 4.281 0.100 RESID 147 (K): C 177.596 177.596 177.653 -0.057 RESID 147 (K): CA 55.357 55.357 57.437 -2.080 RESID 147 (K): CB 32.716 32.716 32.545 0.171 RESID 147 (K): H 7.600 7.600 7.517 0.083 RESID 148 (L): N 119.200 119.200 119.576 -0.376 RESID 148 (L): HA 4.197 4.197 4.215 -0.018 RESID 148 (L): C 177.001 177.001 177.982 -0.981 RESID 148 (L): CA 55.952 55.952 56.035 -0.083 RESID 148 (L): CB 42.332 42.332 42.695 -0.363 RESID 148 (L): H 7.664 7.664 7.563 0.101 N HA C CA CB H RESID 3 (R): 3.247 0.346 0.317 -2.411 5.249 -0.016 RESID 4 (P): ----- -0.003 -0.347 0.279 -0.628 ----- RESID 5 (I): 0.032 0.003 -1.421 -0.348 -0.631 -0.122 RESID 6 (V): -2.827 0.289 -0.427 -2.241 0.698 -0.331 RESID 7 (V): 7.347 0.254 -0.353 -1.072 0.775 0.743 RESID 8 (G): 5.184 ----- -2.400 -0.753 ----- 0.518 RESID 9 (P): ----- ----- -0.511 0.011 -0.771 ----- RESID 10 (P): ----- ----- -1.359 -0.242 -0.979 ----- RESID 11 (P): ----- ----- -0.828 -0.284 -0.371 ----- RESID 12 (P): ----- -0.095 -0.420 0.102 -0.605 ----- RESID 13 (L): 4.480 0.311 1.347 -0.204 2.084 -0.300 RESID 14 (S): 1.304 -0.220 -0.160 0.738 -2.034 0.457 RESID 15 (G): 3.834 ----- 0.542 0.544 ----- -0.029 RESID 16 (G): 1.366 ----- 0.963 0.004 ----- 0.603 RESID 17 (L): 0.868 0.007 -0.899 -0.598 -0.390 -0.052 RESID 18 (P): ----- 0.027 0.269 0.782 -0.628 ----- RESID 19 (G): 2.651 ----- 0.363 0.639 ----- -0.020 RESID 20 (T): -3.737 0.078 0.431 -0.130 0.333 0.132 RESID 21 (E): -0.572 0.446 -0.497 -0.460 0.864 -0.199 RESID 22 (N): 4.695 0.534 0.034 -2.356 0.759 0.132 RESID 23 (S): 2.996 0.256 1.681 -1.401 0.964 0.203 RESID 24 (D): 1.010 -0.080 0.646 1.675 -0.614 -0.046 RESID 25 (Q): 0.991 -0.039 1.031 1.143 1.772 -0.343 RESID 26 (A): 1.067 -0.079 2.003 -0.041 -1.345 0.604 RESID 27 (R): -0.585 -0.212 2.644 0.287 -1.693 0.022 RESID 28 (D): -1.027 -0.400 1.947 1.863 -2.001 -0.069 RESID 29 (G): 2.425 ----- 1.827 0.549 ----- -0.015 RESID 30 (T): 0.206 -0.722 1.073 0.885 -1.258 -0.064 RESID 31 (L): 4.333 -0.554 0.485 -0.048 -1.356 -0.359 RESID 32 (P): ----- -0.485 0.283 0.665 -1.476 ----- RESID 33 (Y): -3.393 0.073 0.207 0.527 1.844 -0.799 RESID 34 (T): 3.177 0.327 1.231 -1.416 1.027 -0.240 RESID 35 (K): 2.930 -0.432 ----- -0.622 -0.528 0.083 RESID 36 (D): ----- -0.430 -0.234 1.955 1.832 -0.378 RESID 37 (R): -1.515 -0.191 0.522 1.908 1.211 0.807 RESID 38 (F): 3.780 -0.088 1.947 2.152 1.285 0.385 RESID 39 (Y): 3.051 -0.128 2.729 -0.913 2.156 0.351 RESID 40 (L): -2.080 -0.168 ----- 1.012 -2.423 1.168 RESID 41 (Q): ----- ----- 0.222 0.552 -0.585 ----- RESID 42 (P): ----- 0.098 0.642 0.723 -0.488 ----- RESID 43 (L): 2.350 0.235 -1.209 -0.902 3.633 0.084 RESID 44 (P): ----- ----- -1.102 0.150 -0.974 ----- RESID 45 (P): ----- -0.327 -0.171 1.542 0.423 ----- RESID 46 (T): 2.776 -0.109 -0.104 1.300 -0.449 0.598 RESID 47 (E): 0.766 -0.108 1.203 1.269 1.039 -0.164 RESID 48 (A): 4.105 -0.131 0.535 0.571 -0.251 1.434 RESID 49 (A): -1.541 -0.129 -1.209 0.338 -0.511 0.204 RESID 50 (Q): -2.440 -0.111 -0.073 -0.547 -1.319 -0.708 RESID 51 (R): 3.279 0.042 0.172 0.959 -0.985 0.448 RESID 52 (A): 1.691 0.095 0.645 -0.550 -0.909 0.260 RESID 53 (K): -2.410 -0.152 1.303 0.864 -0.148 0.051 RESID 54 (V): 2.043 0.235 1.821 1.012 -0.376 0.175 RESID 55 (S): 2.531 -0.060 -0.174 0.553 -0.279 0.919 RESID 56 (A): -1.370 -0.172 -0.687 0.820 -0.609 0.996 RESID 57 (S): -1.099 0.140 0.908 0.350 0.106 0.476 RESID 58 (E): 0.781 0.033 2.243 0.527 3.320 0.412 RESID 59 (I): 3.494 -0.023 -0.654 1.343 -1.326 0.706 RESID 60 (L): -1.304 -0.169 1.765 0.536 -0.644 -0.062 RESID 61 (N): -2.511 0.345 -0.499 -1.900 -0.409 -0.112 RESID 62 (V): -5.831 0.437 -0.441 -0.809 0.849 0.496 RESID 63 (K): 1.129 -0.220 -0.588 -0.843 -0.318 -0.554 RESID 64 (Q): -0.174 0.052 -0.088 0.179 -1.369 0.211 RESID 65 (F): 1.727 -0.136 1.337 -1.257 -0.856 -0.808 RESID 66 (I): -0.415 -0.444 -1.795 1.030 -0.297 0.198 RESID 67 (D): -2.651 -0.213 1.212 2.120 -0.986 -0.708 RESID 68 (R): -5.572 -0.144 -1.580 -0.523 -1.306 -0.499 RESID 69 (K): 1.385 1.472 -1.057 1.258 -4.393 -0.578 RESID 70 (A): -0.679 0.276 0.427 -1.951 0.372 0.469 RESID 71 (W): -1.238 0.147 -1.203 0.063 0.785 0.221 RESID 72 (P): ----- ----- 2.526 1.478 -1.530 ----- RESID 74 (L): ----- -0.015 ----- -3.940 0.792 -1.449 RESID 75 (Q): -3.697 0.063 -0.143 3.574 ----- -0.336 RESID 76 (N): 4.001 -0.111 2.692 3.349 -2.203 0.175 RESID 77 (D): 1.178 0.144 -0.109 1.182 1.164 0.323 RESID 78 (L): -1.918 -0.012 -0.010 0.285 1.268 0.745 RESID 79 (R): -2.653 0.048 1.059 0.320 0.250 0.052 RESID 80 (L): -0.896 -0.172 -0.111 -0.256 0.911 -0.587 RESID 81 (R): -3.609 -0.162 0.925 -0.202 0.323 0.505 RESID 82 (A): -2.683 0.376 -0.052 0.525 1.125 1.046 RESID 83 (S): -1.066 0.234 3.828 -0.266 -0.255 -0.212 RESID 84 (Y): -9.635 -1.007 -2.029 -1.855 3.575 -0.897 RESID 85 (L): 1.307 -0.066 -1.010 1.412 0.167 -0.368 RESID 86 (R): -4.041 -0.043 -0.517 1.134 0.339 -0.289 RESID 87 (Y): -1.422 0.104 -1.007 -3.589 1.277 0.360 RESID 88 (D): 1.095 0.012 -0.343 1.777 1.165 0.481 RESID 89 (L): -2.728 0.012 -0.344 1.207 0.906 -0.047 RESID 90 (K): -1.429 -0.138 0.824 1.463 -0.038 0.018 RESID 91 (T): 1.276 -0.324 2.995 0.922 -0.630 -0.214 RESID 92 (V): -2.624 -0.544 -0.131 1.328 0.980 0.148 RESID 93 (I): 5.096 -0.481 1.591 3.261 1.333 0.881 RESID 94 (S): -3.329 -0.092 -1.385 1.115 -0.513 0.074 RESID 95 (A): -1.925 0.143 -0.183 -0.932 0.336 -0.256 RESID 96 (K): -0.177 -0.650 -0.562 -0.973 0.198 0.075 RESID 97 (P): ----- 0.064 -0.536 0.010 -0.240 ----- RESID 98 (K): 0.101 -0.079 -0.865 0.855 1.128 -0.054 RESID 99 (D): -1.040 0.020 -0.362 -0.056 -0.843 0.657 RESID 100 (E): 1.197 0.281 -0.722 -1.423 1.998 -0.590 RESID 101 (K): 1.721 -0.068 -0.289 0.627 0.659 -0.384 RESID 102 (K): -1.310 0.019 0.259 0.795 0.585 0.210 RESID 103 (S): -2.903 0.202 0.946 -0.232 -0.463 -0.220 RESID 104 (L): -0.221 0.255 0.770 0.074 0.072 -0.618 RESID 105 (Q): 3.721 0.142 0.091 0.577 -0.007 0.910 RESID 106 (E): 0.296 0.025 0.460 0.855 0.265 0.052 RESID 107 (L): -0.455 0.088 0.495 -0.353 0.966 0.094 RESID 108 (T): 0.147 0.332 -0.848 0.712 -0.545 0.093 RESID 109 (S): 1.668 0.058 0.759 0.500 -0.544 0.205 RESID 110 (K): -0.014 -0.000 -0.162 1.257 0.398 -0.735 RESID 111 (L): -0.460 -0.073 -0.882 -0.322 -1.049 -0.491 RESID 112 (F): -0.216 -0.003 0.214 2.039 -0.882 0.751 RESID 113 (S): 0.002 0.246 0.120 -0.125 -0.387 0.001 RESID 114 (S): 0.018 0.130 -0.007 1.130 0.080 0.234 RESID 115 (I): 0.780 -0.041 2.284 0.401 0.001 0.482 RESID 116 (D): 0.157 0.045 0.747 -0.325 -1.167 -0.115 RESID 117 (N): 0.344 0.037 -0.121 -0.084 -1.614 -0.180 RESID 118 (L): 3.914 0.042 -0.991 -0.381 -1.198 0.412 RESID 119 (D): 0.413 -0.167 0.304 0.328 1.045 0.081 RESID 120 (H): -1.495 -0.196 -1.100 0.922 -0.587 0.084 RESID 121 (A): -0.294 -0.139 -0.954 -0.486 -0.427 -0.162 RESID 122 (A): -3.610 -0.352 0.055 -0.712 0.648 -0.446 RESID 123 (K): 5.457 -0.244 1.135 0.573 -0.554 0.089 RESID 124 (I): -8.235 0.134 -0.060 0.655 -1.426 -0.426 RESID 125 (K): 3.754 1.116 -0.591 -1.021 0.852 -0.338 RESID 126 (S): -4.588 0.185 -0.044 -2.842 -0.509 -1.036 RESID 127 (P): ----- -0.074 0.492 0.860 0.047 ----- RESID 128 (T): -4.187 -0.057 1.918 -0.718 -0.585 -0.613 RESID 129 (E): 0.768 0.049 0.214 -0.190 1.764 -0.250 RESID 130 (A): -0.824 -0.176 -0.447 -0.136 -0.278 0.651 RESID 131 (E): -1.224 -0.002 0.504 0.717 -0.063 0.083 RESID 132 (K): 0.066 0.008 0.652 -0.067 0.236 -0.136 RESID 133 (Y): -2.235 0.181 0.797 1.848 -0.961 0.333 RESID 134 (Y): 4.800 -0.048 -1.261 2.014 -0.127 0.937 RESID 135 (G): 0.418 ----- 1.183 0.370 ----- -0.463 RESID 136 (Q): -1.642 0.201 -0.988 -0.122 0.111 -0.298 RESID 137 (T): 1.341 0.085 0.957 1.562 -1.217 -0.130 RESID 138 (V): -0.152 -0.314 0.073 0.853 1.517 0.098 RESID 139 (S): -2.319 0.129 0.567 -0.608 -0.297 -0.561 RESID 140 (N): -1.097 -0.066 0.033 -0.341 0.262 0.415 RESID 141 (I): 2.803 -0.000 -0.283 -0.455 -1.515 0.800 RESID 142 (N): 0.663 0.120 1.324 -0.076 -1.086 -0.134 RESID 143 (E): -0.101 0.101 -0.260 0.389 -0.086 -0.446 RESID 144 (V): 0.484 -0.231 0.079 1.243 0.173 0.028 RESID 145 (L): -2.101 -0.072 1.492 0.369 -0.137 0.690 RESID 146 (A): 0.282 0.186 0.566 -0.066 -0.476 -0.516 RESID 147 (K): -0.347 0.100 -0.057 -2.080 0.171 0.083 RESID 148 (L): -0.376 -0.018 -0.981 -0.083 -0.363 0.101 DATA CS_STAT_INFO N RMS: 2.722 ppm Count: 130 Average Difference: -0.074 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 146 Average Difference: -0.003 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 143 Average Difference: -0.219 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 146 Average Difference: -0.215 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.230 ppm Count: 139 Average Difference: 0.010 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 132 Average Difference: -0.049 +/- 0.485 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 123.935 2.382 RESID 2 (A): HA 4.294 4.294 4.349 -0.055 RESID 2 (A): C 177.285 177.285 177.675 -0.390 RESID 2 (A): CA 52.361 52.361 53.146 -0.785 RESID 2 (A): CB 19.135 19.135 19.340 -0.204 RESID 2 (A): H 8.532 8.532 8.170 0.362 RESID 3 (R): N 122.153 122.153 119.790 2.363 RESID 3 (R): HA 4.549 4.549 4.515 0.034 RESID 3 (R): C 174.172 174.172 174.440 -0.268 RESID 3 (R): CA 53.157 53.157 53.331 -0.174 RESID 3 (R): CB 33.689 33.689 30.281 3.408 RESID 3 (R): H 8.365 8.365 8.147 0.218 RESID 4 (P): HA 4.421 4.421 4.523 -0.102 RESID 4 (P): C 176.611 176.611 175.117 1.494 RESID 4 (P): CA 62.896 62.896 63.710 -0.814 RESID 4 (P): CB 31.678 31.678 30.413 1.265 RESID 5 (I): N 121.708 121.708 119.062 2.646 RESID 5 (I): HA 4.132 4.132 4.412 -0.280 RESID 5 (I): C 176.192 176.192 174.375 1.817 RESID 5 (I): CA 61.082 61.082 60.489 0.593 RESID 5 (I): CB 38.567 38.567 39.674 -1.107 RESID 5 (I): H 8.299 8.299 8.036 0.263 RESID 6 (V): N 125.784 125.784 120.873 4.911 RESID 6 (V): HA 4.143 4.143 4.359 -0.216 RESID 6 (V): C 175.804 175.804 174.447 1.357 RESID 6 (V): CA 62.102 62.102 61.018 1.084 RESID 6 (V): CB 32.651 32.651 34.224 -1.573 RESID 6 (V): H 8.276 8.276 7.723 0.553 RESID 7 (V): N 125.834 125.834 127.583 -1.749 RESID 7 (V): HA 4.139 4.139 4.307 -0.168 RESID 7 (V): C 176.092 176.092 175.378 0.714 RESID 7 (V): CA 62.148 62.148 61.845 0.303 RESID 7 (V): CB 32.425 32.425 32.342 0.083 RESID 7 (V): H 8.373 8.373 8.464 -0.091 RESID 8 (G): N 113.433 113.433 114.377 -0.944 RESID 8 (G): C 170.954 170.954 171.567 -0.613 RESID 8 (G): CA 44.175 44.175 44.630 -0.455 RESID 8 (G): H 8.329 8.329 8.464 -0.135 RESID 9 (P): C 174.457 174.457 175.471 -1.014 RESID 9 (P): CA 61.279 61.279 61.754 -0.475 RESID 9 (P): CB 30.772 30.772 31.485 -0.713 RESID 10 (P): C 174.298 174.298 175.562 -1.264 RESID 10 (P): CA 61.352 61.352 61.694 -0.342 RESID 10 (P): CB 30.301 30.301 30.981 -0.680 RESID 11 (P): C 174.799 174.799 176.044 -1.245 RESID 11 (P): CA 61.382 61.382 61.669 -0.286 RESID 11 (P): CB 30.856 30.856 31.443 -0.587 RESID 12 (P): HA 4.420 4.420 4.500 -0.080 RESID 12 (P): C 177.050 177.050 176.336 0.714 RESID 12 (P): CA 62.755 62.755 63.736 -0.981 RESID 12 (P): CB 31.867 31.867 32.103 -0.236 RESID 13 (L): N 122.277 122.277 120.458 1.819 RESID 13 (L): HA 4.318 4.318 4.594 -0.276 RESID 13 (L): C 177.667 177.667 177.635 0.032 RESID 13 (L): CA 55.337 55.337 56.664 -1.327 RESID 13 (L): CB 42.132 42.132 41.987 0.145 RESID 13 (L): H 8.390 8.390 7.990 0.400 RESID 14 (S): N 116.217 116.217 113.256 2.961 RESID 14 (S): HA 4.429 4.429 4.534 -0.105 RESID 14 (S): C 175.007 175.007 173.460 1.547 RESID 14 (S): CA 58.305 58.305 57.564 0.741 RESID 14 (S): CB 63.438 63.438 65.544 -2.106 RESID 14 (S): H 8.314 8.314 7.844 0.470 RESID 15 (G): N 110.768 110.768 108.848 1.920 RESID 15 (G): C 174.457 174.457 172.783 1.674 RESID 15 (G): CA 45.504 45.504 44.550 0.954 RESID 15 (G): H 8.436 8.436 8.426 0.010 RESID 16 (G): N 108.501 108.501 106.263 2.238 RESID 16 (G): C 173.717 173.717 172.289 1.428 RESID 16 (G): CA 44.746 44.746 45.559 -0.813 RESID 16 (G): H 8.237 8.237 8.415 -0.178 RESID 17 (L): N 122.717 122.717 118.443 4.274 RESID 17 (L): HA 4.572 4.572 4.844 -0.272 RESID 17 (L): C 175.465 175.465 174.752 0.713 RESID 17 (L): CA 53.334 53.334 52.192 1.142 RESID 17 (L): CB 41.527 41.527 43.208 -1.681 RESID 17 (L): H 8.180 8.180 7.989 0.191 RESID 18 (P): HA 4.425 4.425 4.504 -0.079 RESID 18 (P): C 177.505 177.505 176.984 0.521 RESID 18 (P): CA 63.535 63.535 62.696 0.839 RESID 18 (P): CB 31.827 31.827 32.337 -0.510 RESID 19 (G): N 109.845 109.845 108.888 0.957 RESID 19 (G): C 174.710 174.710 176.235 -1.525 RESID 19 (G): CA 45.378 45.378 45.862 -0.484 RESID 19 (G): H 8.614 8.614 8.721 -0.107 RESID 20 (T): N 112.697 112.697 114.859 -2.162 RESID 20 (T): HA 4.362 4.362 4.084 0.278 RESID 20 (T): C 174.913 174.913 175.289 -0.376 RESID 20 (T): CA 61.852 61.852 63.885 -2.033 RESID 20 (T): CB 69.803 69.803 68.496 1.307 RESID 20 (T): H 8.011 8.011 8.467 -0.456 RESID 21 (E): N 123.233 123.233 118.248 4.985 RESID 21 (E): HA 4.282 4.282 4.287 -0.005 RESID 21 (E): C 176.296 176.296 176.451 -0.155 RESID 21 (E): CA 56.965 56.965 56.282 0.683 RESID 21 (E): CB 29.941 29.941 29.212 0.729 RESID 21 (E): H 8.735 8.735 8.231 0.504 RESID 22 (N): N 119.605 119.605 117.030 2.575 RESID 22 (N): HA 4.735 4.735 4.449 0.286 RESID 22 (N): C 175.406 175.406 175.925 -0.519 RESID 22 (N): CA 53.283 53.283 53.799 -0.516 RESID 22 (N): CB 38.855 38.855 37.931 0.924 RESID 22 (N): H 8.511 8.511 8.115 0.396 RESID 23 (S): N 116.810 116.810 114.328 2.482 RESID 23 (S): HA 4.411 4.411 4.316 0.095 RESID 23 (S): C 174.597 174.597 174.139 0.458 RESID 23 (S): CA 58.700 58.700 60.303 -1.603 RESID 23 (S): CB 63.811 63.811 63.282 0.529 RESID 23 (S): H 8.335 8.335 8.282 0.053 RESID 24 (D): N 122.299 122.299 117.948 4.351 RESID 24 (D): HA 4.574 4.574 4.705 -0.131 RESID 24 (D): C 176.498 176.498 174.414 2.084 RESID 24 (D): CA 54.905 54.905 53.219 1.686 RESID 24 (D): CB 40.902 40.902 41.823 -0.921 RESID 24 (D): H 8.456 8.456 7.679 0.777 RESID 25 (Q): N 120.032 120.032 119.802 0.230 RESID 25 (Q): HA 4.237 4.237 4.395 -0.158 RESID 25 (Q): C 176.011 176.011 175.449 0.562 RESID 25 (Q): CA 56.173 56.173 54.798 1.375 RESID 25 (Q): CB 29.127 29.127 28.520 0.607 RESID 25 (Q): H 8.188 8.188 8.458 -0.270 RESID 26 (A): N 124.260 124.260 128.933 -4.673 RESID 26 (A): HA 4.266 4.266 4.275 -0.009 RESID 26 (A): C 178.001 178.001 177.276 0.725 RESID 26 (A): CA 52.623 52.623 52.939 -0.316 RESID 26 (A): CB 18.752 18.752 19.533 -0.781 RESID 26 (A): H 8.242 8.242 8.586 -0.344 RESID 27 (R): N 120.165 120.165 124.773 -4.608 RESID 27 (R): HA 4.293 4.293 4.239 0.054 RESID 27 (R): C 176.263 176.263 176.305 -0.042 RESID 27 (R): CA 56.166 56.166 55.509 0.657 RESID 27 (R): CB 30.610 30.610 30.462 0.148 RESID 27 (R): H 8.206 8.206 8.698 -0.492 RESID 28 (D): N 120.786 120.786 119.318 1.468 RESID 28 (D): HA 4.578 4.578 4.363 0.215 RESID 28 (D): C 176.867 176.867 176.265 0.602 RESID 28 (D): CA 54.304 54.304 55.404 -1.100 RESID 28 (D): CB 40.980 40.980 40.392 0.588 RESID 28 (D): H 8.318 8.318 7.961 0.357 RESID 29 (G): N 109.645 109.645 107.712 1.933 RESID 29 (G): C 174.550 174.550 174.368 0.182 RESID 29 (G): CA 45.371 45.371 45.374 -0.003 RESID 29 (G): H 8.381 8.381 8.394 -0.013 RESID 30 (T): N 113.478 113.478 113.278 0.200 RESID 30 (T): HA 4.279 4.279 4.308 -0.029 RESID 30 (T): C 174.550 174.550 174.805 -0.255 RESID 30 (T): CA 62.197 62.197 62.764 -0.567 RESID 30 (T): CB 69.834 69.834 69.369 0.465 RESID 30 (T): H 8.118 8.118 8.287 -0.169 RESID 31 (L): N 125.438 125.438 127.526 -2.088 RESID 31 (L): HA 4.605 4.605 4.712 -0.107 RESID 31 (L): C 175.354 175.354 175.136 0.218 RESID 31 (L): CA 52.903 52.903 52.257 0.646 RESID 31 (L): CB 41.753 41.753 41.956 -0.203 RESID 31 (L): H 8.164 8.164 8.508 -0.344 RESID 32 (P): HA 4.355 4.355 4.484 -0.129 RESID 32 (P): C 176.448 176.448 176.168 0.280 RESID 32 (P): CA 63.183 63.183 61.742 1.441 RESID 32 (P): CB 31.672 31.672 32.469 -0.797 RESID 33 (Y): N 119.769 119.769 118.307 1.462 RESID 33 (Y): HA 4.558 4.558 4.472 0.086 RESID 33 (Y): C 175.914 175.914 175.118 0.796 RESID 33 (Y): CA 57.839 57.839 58.158 -0.319 RESID 33 (Y): CB 38.335 38.335 38.221 0.114 RESID 33 (Y): H 8.099 8.099 8.081 0.018 RESID 34 (T): N 115.311 115.311 113.875 1.436 RESID 34 (T): HA 4.258 4.258 4.306 -0.048 RESID 34 (T): C 174.362 174.362 174.007 0.355 RESID 34 (T): CA 61.462 61.462 60.776 0.686 RESID 34 (T): CB 70.050 70.050 71.124 -1.074 RESID 34 (T): H 7.839 7.839 7.889 -0.050 RESID 35 (K): N 122.839 122.839 122.834 0.005 RESID 35 (K): HA 4.192 4.192 3.988 0.204 RESID 35 (K): CA 56.453 56.453 57.206 -0.754 RESID 35 (K): CB 32.750 32.750 31.683 1.067 RESID 35 (K): H 8.205 8.205 8.670 -0.465 RESID 36 (D): HA 4.455 4.455 4.373 0.082 RESID 36 (D): C 178.037 178.037 177.318 0.719 RESID 36 (D): CA 57.893 57.893 55.278 2.615 RESID 36 (D): CB 42.373 42.373 40.056 2.317 RESID 36 (D): H 7.999 7.999 8.475 -0.476 RESID 37 (R): N 118.703 118.703 119.660 -0.957 RESID 37 (R): HA 3.801 3.801 3.989 -0.188 RESID 37 (R): C 178.008 178.008 177.262 0.746 RESID 37 (R): CA 60.013 60.013 59.192 0.821 RESID 37 (R): CB 30.442 30.442 29.926 0.516 RESID 37 (R): H 8.917 8.917 7.731 1.186 RESID 38 (F): N 117.884 117.884 113.126 4.758 RESID 38 (F): HA 4.103 4.103 4.249 -0.146 RESID 38 (F): C 178.384 178.384 176.372 2.012 RESID 38 (F): CA 61.864 61.864 57.633 4.231 RESID 38 (F): CB 39.203 39.203 37.528 1.675 RESID 38 (F): H 7.572 7.572 7.813 -0.241 RESID 39 (Y): N 117.866 117.866 115.764 2.102 RESID 39 (Y): HA 4.490 4.490 4.559 -0.069 RESID 39 (Y): C 179.544 179.544 177.088 2.456 RESID 39 (Y): CA 57.673 57.673 59.300 -1.627 RESID 39 (Y): CB 40.834 40.834 39.343 1.491 RESID 39 (Y): H 7.776 7.776 7.778 -0.002 RESID 40 (L): N 119.124 119.124 120.057 -0.933 RESID 40 (L): HA 4.078 4.078 4.313 -0.235 RESID 40 (L): CA 58.104 58.104 56.819 1.285 RESID 40 (L): CB 40.334 40.334 42.369 -2.035 RESID 40 (L): H 8.987 8.987 8.265 0.722 RESID 41 (Q): C 173.826 173.826 173.740 0.086 RESID 41 (Q): CA 53.329 53.329 52.615 0.714 RESID 41 (Q): CB 29.121 29.121 30.855 -1.734 RESID 42 (P): HA 4.591 4.591 4.486 0.105 RESID 42 (P): C 176.576 176.576 175.633 0.943 RESID 42 (P): CA 63.414 63.414 62.543 0.871 RESID 42 (P): CB 32.219 32.219 33.126 -0.907 RESID 43 (L): N 123.140 123.140 120.224 2.916 RESID 43 (L): HA 4.950 4.950 4.739 0.211 RESID 43 (L): C 174.668 174.668 175.214 -0.546 RESID 43 (L): CA 51.693 51.693 52.308 -0.615 RESID 43 (L): CB 44.496 44.496 41.767 2.729 RESID 43 (L): H 8.436 8.436 8.300 0.136 RESID 44 (P): C 175.261 175.261 176.258 -0.997 RESID 44 (P): CA 61.348 61.348 61.380 -0.032 RESID 44 (P): CB 30.811 30.811 31.462 -0.651 RESID 45 (P): HA 3.991 3.991 4.288 -0.297 RESID 45 (P): C 178.342 178.342 178.355 -0.013 RESID 45 (P): CA 66.710 66.710 65.207 1.503 RESID 45 (P): CB 32.245 32.245 31.649 0.596 RESID 46 (T): N 113.415 113.415 111.333 2.082 RESID 46 (T): HA 3.987 3.987 4.126 -0.139 RESID 46 (T): C 176.671 176.671 176.730 -0.059 RESID 46 (T): CA 66.476 66.476 65.898 0.578 RESID 46 (T): CB 67.881 67.881 67.863 0.018 RESID 46 (T): H 8.726 8.726 8.376 0.350 RESID 47 (E): N 122.656 122.656 121.868 0.788 RESID 47 (E): HA 4.151 4.151 4.336 -0.185 RESID 47 (E): C 179.288 179.288 177.791 1.497 RESID 47 (E): CA 59.399 59.399 57.713 1.686 RESID 47 (E): CB 30.240 30.240 28.971 1.269 RESID 47 (E): H 7.788 7.788 7.795 -0.007 RESID 48 (A): N 125.745 125.745 121.775 3.970 RESID 48 (A): HA 3.988 3.988 4.066 -0.078 RESID 48 (A): C 179.169 179.169 178.692 0.477 RESID 48 (A): CA 55.177 55.177 54.461 0.716 RESID 48 (A): CB 18.095 18.095 18.303 -0.208 RESID 48 (A): H 9.216 9.216 7.583 1.633 RESID 49 (A): N 118.860 118.860 120.306 -1.446 RESID 49 (A): HA 3.861 3.861 4.061 -0.200 RESID 49 (A): C 178.795 178.795 179.739 -0.944 RESID 49 (A): CA 55.351 55.351 54.908 0.443 RESID 49 (A): CB 17.829 17.829 18.398 -0.569 RESID 49 (A): H 7.876 7.876 7.607 0.269 RESID 50 (Q): N 114.588 114.588 117.529 -2.941 RESID 50 (Q): HA 4.083 4.083 4.022 0.061 RESID 50 (Q): C 178.779 178.779 178.827 -0.048 RESID 50 (Q): CA 58.164 58.164 58.876 -0.711 RESID 50 (Q): CB 27.727 27.727 28.779 -1.052 RESID 50 (Q): H 7.077 7.077 7.800 -0.723 RESID 51 (R): N 122.658 122.658 119.923 2.735 RESID 51 (R): HA 4.130 4.130 4.457 -0.327 RESID 51 (R): C 178.701 178.701 178.684 0.017 RESID 51 (R): CA 60.411 60.411 59.397 1.014 RESID 51 (R): CB 29.239 29.239 30.100 -0.861 RESID 51 (R): H 8.050 8.050 7.585 0.465 RESID 52 (A): N 122.617 122.617 122.219 0.398 RESID 52 (A): HA 4.198 4.198 4.336 -0.138 RESID 52 (A): C 179.455 179.455 179.459 -0.004 RESID 52 (A): CA 54.248 54.248 55.046 -0.798 RESID 52 (A): CB 17.359 17.359 18.275 -0.916 RESID 52 (A): H 8.776 8.776 7.995 0.781 RESID 53 (K): N 115.660 115.660 118.069 -2.409 RESID 53 (K): HA 3.809 3.809 4.005 -0.196 RESID 53 (K): C 179.741 179.741 178.745 0.996 RESID 53 (K): CA 60.418 60.418 59.740 0.678 RESID 53 (K): CB 32.119 32.119 32.179 -0.060 RESID 53 (K): H 7.559 7.559 7.599 -0.040 RESID 54 (V): N 121.965 121.965 119.790 2.175 RESID 54 (V): HA 3.742 3.742 3.722 0.020 RESID 54 (V): C 179.383 179.383 177.907 1.476 RESID 54 (V): CA 66.732 66.732 65.870 0.863 RESID 54 (V): CB 31.122 31.122 31.512 -0.390 RESID 54 (V): H 7.532 7.532 7.686 -0.154 RESID 55 (S): N 118.423 118.423 116.274 2.149 RESID 55 (S): HA 4.189 4.189 4.252 -0.063 RESID 55 (S): C 176.311 176.311 176.190 0.121 RESID 55 (S): CA 62.031 62.031 61.857 0.174 RESID 55 (S): CB 62.481 62.481 63.235 -0.754 RESID 55 (S): H 8.796 8.796 8.288 0.508 RESID 56 (A): N 121.540 121.540 123.176 -1.636 RESID 56 (A): HA 3.988 3.988 4.353 -0.365 RESID 56 (A): C 178.860 178.860 179.816 -0.956 RESID 56 (A): CA 55.387 55.387 54.595 0.792 RESID 56 (A): CB 17.976 17.976 18.695 -0.719 RESID 56 (A): H 8.946 8.946 8.227 0.719 RESID 57 (S): N 113.374 113.374 115.166 -1.792 RESID 57 (S): HA 4.383 4.383 4.231 0.152 RESID 57 (S): C 177.322 177.322 177.050 0.272 RESID 57 (S): CA 62.036 62.036 62.071 -0.035 RESID 57 (S): CB 62.812 62.812 62.967 -0.155 RESID 57 (S): H 7.914 7.914 7.846 0.068 RESID 58 (E): N 121.798 121.798 122.161 -0.363 RESID 58 (E): HA 4.157 4.157 4.170 -0.013 RESID 58 (E): C 180.669 180.669 178.950 1.719 RESID 58 (E): CA 59.268 59.268 59.130 0.138 RESID 58 (E): CB 32.639 32.639 29.442 3.197 RESID 58 (E): H 8.141 8.141 8.106 0.035 RESID 59 (I): N 122.257 122.257 119.802 2.455 RESID 59 (I): HA 3.788 3.788 3.929 -0.141 RESID 59 (I): C 177.566 177.566 178.074 -0.508 RESID 59 (I): CA 65.564 65.564 63.938 1.626 RESID 59 (I): CB 36.539 36.539 37.950 -1.411 RESID 59 (I): H 8.048 8.048 7.576 0.472 RESID 60 (L): N 117.387 117.387 119.957 -2.570 RESID 60 (L): HA 4.182 4.182 4.218 -0.036 RESID 60 (L): C 180.571 180.571 178.613 1.958 RESID 60 (L): CA 57.879 57.879 57.461 0.418 RESID 60 (L): CB 40.654 40.654 41.242 -0.588 RESID 60 (L): H 7.680 7.680 7.933 -0.253 RESID 61 (N): N 115.815 115.815 118.587 -2.772 RESID 61 (N): HA 4.878 4.878 4.607 0.271 RESID 61 (N): C 176.499 176.499 177.056 -0.557 RESID 61 (N): CA 54.041 54.041 55.608 -1.567 RESID 61 (N): CB 38.248 38.248 38.662 -0.414 RESID 61 (N): H 7.649 7.649 8.024 -0.375 RESID 62 (V): N 113.212 113.212 120.009 -6.797 RESID 62 (V): HA 4.478 4.478 3.808 0.670 RESID 62 (V): C 177.001 177.001 177.653 -0.652 RESID 62 (V): CA 63.379 63.379 65.058 -1.679 RESID 62 (V): CB 31.839 31.839 31.296 0.543 RESID 62 (V): H 8.077 8.077 7.922 0.155 RESID 63 (K): N 122.802 122.802 121.204 1.598 RESID 63 (K): HA 3.284 3.284 3.534 -0.250 RESID 63 (K): C 177.215 177.215 178.795 -1.580 RESID 63 (K): CA 58.637 58.637 59.051 -0.414 RESID 63 (K): CB 31.376 31.376 31.855 -0.479 RESID 63 (K): H 7.065 7.065 7.490 -0.425 RESID 64 (Q): N 115.109 115.109 117.090 -1.981 RESID 64 (Q): HA 4.067 4.067 4.061 0.006 RESID 64 (Q): C 177.275 177.275 178.059 -0.784 RESID 64 (Q): CA 58.142 58.142 57.365 0.776 RESID 64 (Q): CB 27.096 27.096 28.177 -1.081 RESID 64 (Q): H 7.633 7.633 8.081 -0.448 RESID 65 (F): N 117.172 117.172 120.986 -3.814 RESID 65 (F): HA 4.327 4.327 4.311 0.016 RESID 65 (F): C 177.929 177.929 176.181 1.748 RESID 65 (F): CA 58.959 58.959 60.442 -1.483 RESID 65 (F): CB 39.117 39.117 39.235 -0.118 RESID 65 (F): H 7.171 7.171 8.129 -0.958 RESID 66 (I): N 120.163 120.163 118.955 1.208 RESID 66 (I): HA 3.263 3.263 3.068 0.195 RESID 66 (I): C 174.811 174.811 176.931 -2.120 RESID 66 (I): CA 65.540 65.540 63.340 2.200 RESID 66 (I): CB 37.624 37.624 36.343 1.281 RESID 66 (I): H 7.381 7.381 7.394 -0.013 RESID 67 (D): N 112.431 112.431 118.372 -5.941 RESID 67 (D): HA 4.223 4.223 4.348 -0.125 RESID 67 (D): C 177.672 177.672 177.730 -0.058 RESID 67 (D): CA 57.242 57.242 56.439 0.803 RESID 67 (D): CB 39.807 39.807 41.207 -1.400 RESID 67 (D): H 7.014 7.014 7.612 -0.598 RESID 68 (R): N 113.824 113.824 117.704 -3.880 RESID 68 (R): HA 4.257 4.257 3.958 0.299 RESID 68 (R): C 174.692 174.692 176.675 -1.983 RESID 68 (R): CA 55.374 55.374 57.149 -1.775 RESID 68 (R): CB 31.191 31.191 30.650 0.541 RESID 68 (R): H 6.901 6.901 7.170 -0.269 RESID 69 (K): N 118.878 118.878 114.869 4.009 RESID 69 (K): HA 4.238 4.238 2.549 1.689 RESID 69 (K): C 174.137 174.137 175.124 -0.987 RESID 69 (K): CA 56.617 56.617 56.188 0.429 RESID 69 (K): CB 28.499 28.499 29.025 -0.526 RESID 69 (K): H 7.576 7.576 7.750 -0.174 RESID 70 (A): N 122.931 122.931 121.355 1.576 RESID 70 (A): HA 4.576 4.576 4.209 0.367 RESID 70 (A): C 177.429 177.429 177.669 -0.240 RESID 70 (A): CA 48.979 48.979 51.110 -2.131 RESID 70 (A): CB 17.116 17.116 17.113 0.003 RESID 70 (A): H 8.021 8.021 8.082 -0.061 RESID 71 (W): N 119.538 119.538 122.316 -2.778 RESID 71 (W): HA 4.464 4.464 4.457 0.007 RESID 71 (W): C 175.088 175.088 176.828 -1.740 RESID 71 (W): CA 61.247 61.247 60.396 0.851 RESID 71 (W): CB 27.683 27.683 27.611 0.072 RESID 71 (W): H 7.039 7.039 7.825 -0.786 RESID 72 (P): C 179.767 179.767 177.866 1.901 RESID 72 (P): CA 65.943 65.943 64.872 1.071 RESID 72 (P): CB 29.987 29.987 31.531 -1.544 RESID 74 (L): HA 3.888 3.888 3.825 0.063 RESID 74 (L): CA 53.960 53.960 57.791 -3.831 RESID 74 (L): CB 42.570 42.570 41.342 1.228 RESID 74 (L): H 7.243 7.243 7.495 -0.252 RESID 75 (Q): N 112.641 112.641 117.936 -5.295 RESID 75 (Q): HA 3.960 3.960 3.835 0.125 RESID 75 (Q): C 177.566 177.566 178.150 -0.584 RESID 75 (Q): CA 62.216 62.216 58.964 3.252 RESID 75 (Q): H 7.778 7.778 8.288 -0.510 RESID 76 (N): N 122.906 122.906 117.471 5.435 RESID 76 (N): HA 4.476 4.476 4.429 0.047 RESID 76 (N): C 179.848 179.848 177.479 2.369 RESID 76 (N): CA 58.720 58.720 56.156 2.564 RESID 76 (N): CB 36.814 36.814 38.421 -1.607 RESID 76 (N): H 7.840 7.840 7.727 0.113 RESID 77 (D): N 122.220 122.220 120.103 2.117 RESID 77 (D): HA 4.456 4.456 4.408 0.048 RESID 77 (D): C 178.326 178.326 178.652 -0.326 RESID 77 (D): CA 58.238 58.238 56.875 1.363 RESID 77 (D): CB 41.976 41.976 40.751 1.225 RESID 77 (D): H 8.751 8.751 7.510 1.241 RESID 78 (L): N 117.943 117.943 120.578 -2.635 RESID 78 (L): HA 4.011 4.011 4.099 -0.088 RESID 78 (L): C 178.037 178.037 178.354 -0.317 RESID 78 (L): CA 58.337 58.337 57.384 0.953 RESID 78 (L): CB 43.220 43.220 41.989 1.231 RESID 78 (L): H 8.679 8.679 8.426 0.253 RESID 79 (R): N 115.864 115.864 119.003 -3.139 RESID 79 (R): HA 3.986 3.986 3.945 0.041 RESID 79 (R): C 179.640 179.640 178.695 0.945 RESID 79 (R): CA 59.449 59.449 59.074 0.375 RESID 79 (R): CB 30.038 30.038 29.782 0.256 RESID 79 (R): H 8.019 8.019 7.701 0.318 RESID 80 (L): N 120.372 120.372 120.561 -0.189 RESID 80 (L): HA 3.921 3.921 3.722 0.199 RESID 80 (L): C 178.661 178.661 178.017 0.644 RESID 80 (L): CA 57.886 57.886 58.647 -0.761 RESID 80 (L): CB 42.408 42.408 41.389 1.020 RESID 80 (L): H 7.417 7.417 7.600 -0.183 RESID 81 (R): N 114.977 114.977 117.845 -2.868 RESID 81 (R): HA 3.915 3.915 3.671 0.244 RESID 81 (R): C 179.411 179.411 178.188 1.223 RESID 81 (R): CA 57.912 57.912 59.013 -1.101 RESID 81 (R): CB 29.374 29.374 29.775 -0.401 RESID 81 (R): H 8.397 8.397 7.531 0.866 RESID 82 (A): N 119.805 119.805 121.719 -1.914 RESID 82 (A): HA 4.181 4.181 4.226 -0.045 RESID 82 (A): C 179.414 179.414 179.634 -0.220 RESID 82 (A): CA 55.488 55.488 54.878 0.610 RESID 82 (A): CB 18.698 18.698 17.989 0.709 RESID 82 (A): H 9.140 9.140 7.770 1.370 RESID 83 (S): N 114.702 114.702 115.410 -0.708 RESID 83 (S): HA 4.253 4.253 3.734 0.519 RESID 83 (S): C 179.787 179.787 176.208 3.579 RESID 83 (S): CA 61.927 61.927 61.880 0.047 RESID 83 (S): CB 62.704 62.704 62.691 0.014 RESID 83 (S): H 7.751 7.751 7.808 -0.057 RESID 84 (Y): N 113.337 113.337 120.926 -7.589 RESID 84 (Y): HA 3.286 3.286 4.380 -1.094 RESID 84 (Y): C 175.253 175.253 177.916 -2.663 RESID 84 (Y): CA 59.142 59.142 59.669 -0.527 RESID 84 (Y): CB 42.023 42.023 37.096 4.927 RESID 84 (Y): H 7.045 7.045 7.221 -0.176 RESID 85 (L): N 121.592 121.592 119.798 1.794 RESID 85 (L): HA 3.793 3.793 4.035 -0.242 RESID 85 (L): C 177.337 177.337 179.139 -1.802 RESID 85 (L): CA 59.137 59.137 58.058 1.079 RESID 85 (L): CB 41.724 41.724 41.493 0.230 RESID 85 (L): H 7.817 7.817 7.766 0.051 RESID 86 (R): N 115.275 115.275 119.357 -4.082 RESID 86 (R): HA 3.836 3.836 4.131 -0.295 RESID 86 (R): C 178.060 178.060 178.767 -0.707 RESID 86 (R): CA 60.211 60.211 58.691 1.520 RESID 86 (R): CB 30.005 30.005 29.563 0.442 RESID 86 (R): H 8.091 8.091 8.202 -0.111 RESID 87 (Y): N 115.945 115.945 117.866 -1.921 RESID 87 (Y): HA 4.340 4.340 4.312 0.028 RESID 87 (Y): C 177.599 177.599 178.502 -0.903 RESID 87 (Y): CA 56.443 56.443 59.809 -3.366 RESID 87 (Y): CB 38.864 38.864 37.600 1.264 RESID 87 (Y): H 8.164 8.164 8.096 0.068 RESID 88 (D): N 120.649 120.649 120.281 0.368 RESID 88 (D): HA 4.440 4.440 4.433 0.007 RESID 88 (D): C 178.265 178.265 178.850 -0.585 RESID 88 (D): CA 57.924 57.924 57.448 0.476 RESID 88 (D): CB 42.144 42.144 40.629 1.515 RESID 88 (D): H 8.021 8.021 8.598 -0.577 RESID 89 (L): N 118.115 118.115 119.103 -0.988 RESID 89 (L): HA 4.003 4.003 4.110 -0.107 RESID 89 (L): C 178.075 178.075 178.737 -0.662 RESID 89 (L): CA 58.794 58.794 57.231 1.563 RESID 89 (L): CB 42.181 42.181 41.085 1.096 RESID 89 (L): H 8.665 8.665 8.771 -0.106 RESID 90 (K): N 115.802 115.802 119.226 -3.424 RESID 90 (K): HA 3.980 3.980 4.087 -0.107 RESID 90 (K): C 179.669 179.669 178.634 1.035 RESID 90 (K): CA 60.118 60.118 59.210 0.908 RESID 90 (K): CB 31.763 31.763 31.935 -0.172 RESID 90 (K): H 8.002 8.002 7.718 0.284 RESID 91 (T): N 117.273 117.273 115.769 1.504 RESID 91 (T): HA 3.838 3.838 4.163 -0.325 RESID 91 (T): C 179.536 179.536 176.841 2.695 RESID 91 (T): CA 66.719 66.719 65.829 0.890 RESID 91 (T): CB 68.426 68.426 68.664 -0.238 RESID 91 (T): H 7.365 7.365 7.437 -0.072 RESID 92 (V): N 118.866 118.866 122.951 -4.085 RESID 92 (V): HA 3.419 3.419 3.990 -0.571 RESID 92 (V): C 178.807 178.807 178.624 0.183 RESID 92 (V): CA 67.210 67.210 66.356 0.854 RESID 92 (V): CB 32.308 32.308 31.463 0.845 RESID 92 (V): H 7.964 7.964 8.202 -0.238 RESID 93 (I): N 118.869 118.869 116.126 2.743 RESID 93 (I): HA 3.378 3.378 3.723 -0.345 RESID 93 (I): C 178.037 178.037 177.707 0.330 RESID 93 (I): CA 66.531 66.531 64.633 1.898 RESID 93 (I): CB 38.361 38.361 36.903 1.458 RESID 93 (I): H 8.976 8.976 8.045 0.931 RESID 94 (S): N 112.225 112.225 117.790 -5.565 RESID 94 (S): HA 4.195 4.195 4.202 -0.007 RESID 94 (S): C 174.264 174.264 175.504 -1.240 RESID 94 (S): CA 61.516 61.516 61.829 -0.313 RESID 94 (S): CB 62.949 62.949 63.018 -0.069 RESID 94 (S): H 7.757 7.757 7.737 0.020 RESID 95 (A): N 121.015 121.015 121.854 -0.839 RESID 95 (A): HA 4.556 4.556 4.406 0.150 RESID 95 (A): C 177.789 177.789 177.048 0.741 RESID 95 (A): CA 51.612 51.612 52.019 -0.407 RESID 95 (A): CB 19.864 19.864 19.087 0.777 RESID 95 (A): H 7.159 7.159 7.578 -0.419 RESID 96 (K): N 120.570 120.570 119.881 0.689 RESID 96 (K): HA 3.883 3.883 4.903 -1.020 RESID 96 (K): C 174.077 174.077 174.219 -0.142 RESID 96 (K): CA 53.400 53.400 52.757 0.643 RESID 96 (K): CB 32.224 32.224 33.819 -1.595 RESID 96 (K): H 7.439 7.439 7.577 -0.138 RESID 97 (P): HA 4.548 4.548 4.550 -0.002 RESID 97 (P): C 177.275 177.275 177.370 -0.095 RESID 97 (P): CA 62.529 62.529 62.283 0.246 RESID 97 (P): CB 32.498 32.498 33.065 -0.567 RESID 98 (K): N 120.567 120.567 120.891 -0.324 RESID 98 (K): HA 3.842 3.842 3.890 -0.048 RESID 98 (K): C 178.098 178.098 178.689 -0.591 RESID 98 (K): CA 60.907 60.907 60.155 0.752 RESID 98 (K): CB 32.911 32.911 32.021 0.890 RESID 98 (K): H 8.627 8.627 8.658 -0.031 RESID 99 (D): N 117.836 117.836 117.566 0.270 RESID 99 (D): HA 4.491 4.491 4.484 0.007 RESID 99 (D): C 178.051 178.051 178.492 -0.441 RESID 99 (D): CA 57.211 57.211 57.438 -0.227 RESID 99 (D): CB 39.740 39.740 40.440 -0.700 RESID 99 (D): H 8.946 8.946 8.428 0.518 RESID 100 (E): N 120.622 120.622 119.447 1.175 RESID 100 (E): HA 4.331 4.331 4.025 0.306 RESID 100 (E): C 178.194 178.194 178.842 -0.648 RESID 100 (E): CA 57.991 57.991 59.433 -1.442 RESID 100 (E): CB 31.097 31.097 29.409 1.688 RESID 100 (E): H 7.844 7.844 8.505 -0.661 RESID 101 (K): N 120.722 120.722 119.881 0.841 RESID 101 (K): HA 3.845 3.845 3.895 -0.050 RESID 101 (K): C 178.250 178.250 178.599 -0.349 RESID 101 (K): CA 60.617 60.617 60.030 0.587 RESID 101 (K): CB 32.857 32.857 32.318 0.539 RESID 101 (K): H 8.340 8.340 8.631 -0.291 RESID 102 (K): N 117.984 117.984 119.030 -1.046 RESID 102 (K): HA 4.118 4.118 4.080 0.038 RESID 102 (K): C 179.027 179.027 178.812 0.215 RESID 102 (K): CA 59.678 59.678 59.085 0.593 RESID 102 (K): CB 32.471 32.471 32.181 0.290 RESID 102 (K): H 7.837 7.837 7.474 0.363 RESID 103 (S): N 113.241 113.241 116.018 -2.777 RESID 103 (S): HA 4.307 4.307 4.211 0.096 RESID 103 (S): C 177.670 177.670 176.707 0.963 RESID 103 (S): CA 61.695 61.695 61.679 0.016 RESID 103 (S): CB 62.531 62.531 62.884 -0.353 RESID 103 (S): H 7.995 7.995 8.183 -0.188 RESID 104 (L): N 121.281 121.281 121.375 -0.094 RESID 104 (L): HA 4.242 4.242 3.964 0.278 RESID 104 (L): C 179.883 179.883 179.003 0.880 RESID 104 (L): CA 57.958 57.958 58.012 -0.054 RESID 104 (L): CB 41.934 41.934 41.704 0.230 RESID 104 (L): H 8.066 8.066 8.668 -0.602 RESID 105 (Q): N 122.396 122.396 118.716 3.680 RESID 105 (Q): HA 4.069 4.069 3.972 0.097 RESID 105 (Q): C 178.833 178.833 178.811 0.022 RESID 105 (Q): CA 59.586 59.586 59.176 0.410 RESID 105 (Q): CB 28.160 28.160 28.274 -0.115 RESID 105 (Q): H 8.965 8.965 7.793 1.172 RESID 106 (E): N 120.590 120.590 120.712 -0.122 RESID 106 (E): HA 4.138 4.138 4.066 0.072 RESID 106 (E): C 179.631 179.631 179.229 0.402 RESID 106 (E): CA 59.582 59.582 59.255 0.327 RESID 106 (E): CB 29.476 29.476 29.568 -0.092 RESID 106 (E): H 8.199 8.199 8.135 0.064 RESID 107 (L): N 119.888 119.888 120.635 -0.747 RESID 107 (L): HA 4.150 4.150 3.985 0.165 RESID 107 (L): C 179.661 179.661 178.668 0.993 RESID 107 (L): CA 57.706 57.706 57.928 -0.222 RESID 107 (L): CB 42.464 42.464 42.171 0.293 RESID 107 (L): H 7.953 7.953 8.126 -0.173 RESID 108 (T): N 115.260 115.260 115.306 -0.046 RESID 108 (T): HA 4.299 4.299 3.591 0.708 RESID 108 (T): C 176.166 176.166 176.528 -0.362 RESID 108 (T): CA 67.673 67.673 67.063 0.610 RESID 108 (T): CB 67.465 67.465 68.481 -1.016 RESID 108 (T): H 8.645 8.645 8.405 0.240 RESID 109 (S): N 118.325 118.325 115.967 2.358 RESID 109 (S): HA 4.151 4.151 4.294 -0.143 RESID 109 (S): C 177.444 177.444 175.978 1.466 RESID 109 (S): CA 61.720 61.720 60.823 0.897 RESID 109 (S): CB 62.277 62.277 63.078 -0.800 RESID 109 (S): H 8.285 8.285 7.836 0.449 RESID 110 (K): N 122.423 122.423 122.254 0.169 RESID 110 (K): HA 4.128 4.128 3.995 0.133 RESID 110 (K): C 178.884 178.884 178.703 0.181 RESID 110 (K): CA 59.819 59.819 59.250 0.569 RESID 110 (K): CB 32.401 32.401 32.296 0.105 RESID 110 (K): H 7.582 7.582 7.719 -0.137 RESID 111 (L): N 120.270 120.270 119.224 1.046 RESID 111 (L): HA 4.086 4.086 4.022 0.064 RESID 111 (L): C 177.917 177.917 178.550 -0.633 RESID 111 (L): CA 57.832 57.832 57.606 0.226 RESID 111 (L): CB 41.085 41.085 41.900 -0.815 RESID 111 (L): H 7.947 7.947 7.542 0.405 RESID 112 (F): N 116.713 116.713 115.200 1.513 RESID 112 (F): HA 4.296 4.296 4.279 0.017 RESID 112 (F): C 177.965 177.965 177.717 0.248 RESID 112 (F): CA 62.640 62.640 58.682 3.958 RESID 112 (F): CB 37.213 37.213 37.472 -0.259 RESID 112 (F): H 8.697 8.697 7.243 1.454 RESID 113 (S): N 116.862 116.862 115.328 1.534 RESID 113 (S): HA 4.470 4.470 4.093 0.377 RESID 113 (S): C 176.759 176.759 176.414 0.345 RESID 113 (S): CA 62.121 62.121 61.591 0.530 RESID 113 (S): CB 62.139 62.139 62.662 -0.523 RESID 113 (S): H 8.110 8.110 7.726 0.384 RESID 114 (S): N 119.109 119.109 117.705 1.404 RESID 114 (S): HA 4.295 4.295 4.260 0.035 RESID 114 (S): C 176.318 176.318 176.367 -0.049 RESID 114 (S): CA 62.939 62.939 61.739 1.200 RESID 114 (S): CB 63.178 63.178 62.938 0.240 RESID 114 (S): H 8.165 8.165 7.633 0.532 RESID 115 (I): N 123.838 123.838 123.250 0.588 RESID 115 (I): HA 3.641 3.641 3.792 -0.151 RESID 115 (I): C 179.528 179.528 177.735 1.793 RESID 115 (I): CA 66.148 66.148 64.436 1.712 RESID 115 (I): CB 37.727 37.727 37.102 0.625 RESID 115 (I): H 8.135 8.135 7.493 0.642 RESID 116 (D): N 120.581 120.581 119.562 1.019 RESID 116 (D): HA 4.439 4.439 4.477 -0.038 RESID 116 (D): C 179.669 179.669 179.132 0.537 RESID 116 (D): CA 57.699 57.699 57.295 0.404 RESID 116 (D): CB 39.584 39.584 40.414 -0.830 RESID 116 (D): H 8.131 8.131 7.921 0.210 RESID 117 (N): N 119.439 119.439 119.775 -0.336 RESID 117 (N): HA 4.320 4.320 4.312 0.008 RESID 117 (N): C 177.334 177.334 177.304 0.030 RESID 117 (N): CA 55.653 55.653 55.460 0.193 RESID 117 (N): CB 36.116 36.116 37.835 -1.719 RESID 117 (N): H 7.953 7.953 7.772 0.181 RESID 118 (L): N 125.510 125.510 121.581 3.929 RESID 118 (L): HA 4.244 4.244 4.229 0.015 RESID 118 (L): C 176.811 176.811 178.247 -1.436 RESID 118 (L): CA 57.769 57.769 58.100 -0.331 RESID 118 (L): CB 40.877 40.877 42.078 -1.201 RESID 118 (L): H 8.352 8.352 8.027 0.325 RESID 119 (D): N 120.222 120.222 119.478 0.744 RESID 119 (D): HA 4.125 4.125 4.350 -0.225 RESID 119 (D): C 178.310 178.310 178.185 0.125 RESID 119 (D): CA 57.940 57.940 57.098 0.842 RESID 119 (D): CB 41.848 41.848 40.851 0.997 RESID 119 (D): H 8.579 8.579 7.777 0.802 RESID 120 (H): N 117.587 117.587 119.253 -1.666 RESID 120 (H): HA 4.115 4.115 4.294 -0.179 RESID 120 (H): C 176.573 176.573 177.563 -0.990 RESID 120 (H): CA 60.844 60.844 59.924 0.920 RESID 120 (H): CB 29.010 29.010 29.576 -0.567 RESID 120 (H): H 8.170 8.170 8.008 0.162 RESID 121 (A): N 121.398 121.398 121.358 0.040 RESID 121 (A): HA 3.994 3.994 4.143 -0.149 RESID 121 (A): C 178.239 178.239 179.066 -0.827 RESID 121 (A): CA 54.800 54.800 55.148 -0.348 RESID 121 (A): CB 17.844 17.844 18.293 -0.449 RESID 121 (A): H 8.168 8.168 8.337 -0.169 RESID 122 (A): N 117.609 117.609 121.233 -3.624 RESID 122 (A): HA 3.871 3.871 4.530 -0.659 RESID 122 (A): C 179.738 179.738 179.910 -0.172 RESID 122 (A): CA 54.459 54.459 55.424 -0.965 RESID 122 (A): CB 19.320 19.320 18.638 0.682 RESID 122 (A): H 7.822 7.822 8.030 -0.208 RESID 123 (K): N 122.148 122.148 117.370 4.778 RESID 123 (K): HA 3.811 3.811 4.176 -0.365 RESID 123 (K): C 178.828 178.828 178.277 0.551 RESID 123 (K): CA 59.565 59.565 58.666 0.898 RESID 123 (K): CB 32.068 32.068 32.648 -0.580 RESID 123 (K): H 8.062 8.062 8.070 -0.008 RESID 124 (I): N 108.686 108.686 118.183 -9.497 RESID 124 (I): HA 4.128 4.128 3.943 0.185 RESID 124 (I): C 174.838 174.838 174.640 0.198 RESID 124 (I): CA 61.063 61.063 60.776 0.287 RESID 124 (I): CB 37.200 37.200 38.319 -1.119 RESID 124 (I): H 7.457 7.457 7.811 -0.354 RESID 125 (K): N 120.011 120.011 116.225 3.786 RESID 125 (K): HA 4.294 4.294 2.228 2.066 RESID 125 (K): C 174.814 174.814 174.653 0.161 RESID 125 (K): CA 55.940 55.940 56.769 -0.829 RESID 125 (K): CB 28.903 28.903 28.373 0.530 RESID 125 (K): H 7.121 7.121 7.266 -0.145 RESID 126 (S): N 111.274 111.274 115.742 -4.468 RESID 126 (S): HA 5.103 5.103 4.716 0.387 RESID 126 (S): C 173.482 173.482 173.862 -0.380 RESID 126 (S): CA 53.133 53.133 55.758 -2.625 RESID 126 (S): CB 63.518 63.518 64.146 -0.628 RESID 126 (S): H 7.274 7.274 7.473 -0.200 RESID 127 (P): HA 4.480 4.480 4.435 0.045 RESID 127 (P): C 179.083 179.083 178.764 0.319 RESID 127 (P): CA 65.872 65.872 65.334 0.538 RESID 127 (P): CB 32.537 32.537 32.296 0.241 RESID 128 (T): N 109.654 109.654 111.513 -1.859 RESID 128 (T): HA 4.145 4.145 4.516 -0.371 RESID 128 (T): C 178.503 178.503 176.243 2.260 RESID 128 (T): CA 65.146 65.146 65.068 0.078 RESID 128 (T): CB 67.844 67.844 68.303 -0.459 RESID 128 (T): H 7.833 7.833 8.355 -0.522 RESID 129 (E): N 122.672 122.672 121.547 1.125 RESID 129 (E): HA 4.096 4.096 4.210 -0.114 RESID 129 (E): C 178.122 178.122 178.201 -0.079 RESID 129 (E): CA 58.732 58.732 58.396 0.336 RESID 129 (E): CB 30.403 30.403 29.332 1.071 RESID 129 (E): H 8.077 8.077 7.604 0.473 RESID 130 (A): N 122.154 122.154 123.509 -1.355 RESID 130 (A): HA 4.060 4.060 4.352 -0.292 RESID 130 (A): C 179.145 179.145 179.804 -0.659 RESID 130 (A): CA 55.514 55.514 55.709 -0.195 RESID 130 (A): CB 18.188 18.188 18.564 -0.377 RESID 130 (A): H 8.733 8.733 8.126 0.607 RESID 131 (E): N 117.714 117.714 118.426 -0.712 RESID 131 (E): HA 4.073 4.073 4.087 -0.014 RESID 131 (E): C 179.714 179.714 179.175 0.539 RESID 131 (E): CA 60.181 60.181 59.526 0.655 RESID 131 (E): CB 29.454 29.454 29.472 -0.018 RESID 131 (E): H 8.348 8.348 8.684 -0.336 RESID 132 (K): N 120.922 120.922 120.961 -0.039 RESID 132 (K): HA 4.042 4.042 4.029 0.013 RESID 132 (K): C 180.047 180.047 179.260 0.787 RESID 132 (K): CA 59.034 59.034 59.115 -0.081 RESID 132 (K): CB 32.176 32.176 32.023 0.153 RESID 132 (K): H 7.595 7.595 7.486 0.109 RESID 133 (Y): N 116.687 116.687 119.183 -2.496 RESID 133 (Y): HA 4.475 4.475 4.417 0.058 RESID 133 (Y): C 179.167 179.167 178.661 0.506 RESID 133 (Y): CA 62.581 62.581 60.141 2.441 RESID 133 (Y): CB 36.957 36.957 37.977 -1.020 RESID 133 (Y): H 8.568 8.568 8.060 0.508 RESID 134 (Y): N 126.966 126.966 122.133 4.833 RESID 134 (Y): HA 4.180 4.180 4.250 -0.070 RESID 134 (Y): C 176.382 176.382 177.733 -1.351 RESID 134 (Y): CA 63.329 63.329 61.440 1.889 RESID 134 (Y): CB 38.054 38.054 38.351 -0.297 RESID 134 (Y): H 9.591 9.591 8.769 0.822 RESID 135 (G): N 106.437 106.437 106.038 0.399 RESID 135 (G): C 177.239 177.239 176.103 1.136 RESID 135 (G): CA 47.426 47.426 46.994 0.432 RESID 135 (G): H 8.182 8.182 8.546 -0.364 RESID 136 (Q): N 119.338 119.338 121.722 -2.384 RESID 136 (Q): HA 4.150 4.150 4.003 0.147 RESID 136 (Q): C 177.682 177.682 178.715 -1.033 RESID 136 (Q): CA 59.093 59.093 58.831 0.262 RESID 136 (Q): CB 28.789 28.789 28.768 0.021 RESID 136 (Q): H 7.615 7.615 8.200 -0.585 RESID 137 (T): N 118.566 118.566 117.167 1.399 RESID 137 (T): HA 4.131 4.131 4.026 0.105 RESID 137 (T): C 177.307 177.307 176.245 1.062 RESID 137 (T): CA 68.317 68.317 66.950 1.367 RESID 137 (T): CB 67.191 67.191 68.204 -1.013 RESID 137 (T): H 8.053 8.053 8.148 -0.095 RESID 138 (V): N 121.457 121.457 121.600 -0.143 RESID 138 (V): HA 3.191 3.191 3.423 -0.232 RESID 138 (V): C 177.718 177.718 177.623 0.095 RESID 138 (V): CA 67.231 67.231 66.549 0.682 RESID 138 (V): CB 31.430 31.430 30.349 1.081 RESID 138 (V): H 8.324 8.324 7.971 0.353 RESID 139 (S): N 113.316 113.316 115.774 -2.458 RESID 139 (S): HA 4.189 4.189 4.104 0.085 RESID 139 (S): C 177.385 177.385 177.048 0.337 RESID 139 (S): CA 61.748 61.748 62.211 -0.463 RESID 139 (S): CB 62.475 62.475 62.434 0.041 RESID 139 (S): H 7.481 7.481 7.899 -0.418 RESID 140 (N): N 119.386 119.386 121.331 -1.945 RESID 140 (N): HA 4.546 4.546 4.498 0.048 RESID 140 (N): C 178.003 178.003 177.889 0.114 RESID 140 (N): CA 55.941 55.941 56.351 -0.410 RESID 140 (N): CB 38.909 38.909 38.481 0.428 RESID 140 (N): H 8.467 8.467 7.996 0.471 RESID 141 (I): N 123.371 123.371 120.963 2.408 RESID 141 (I): HA 3.549 3.549 3.538 0.011 RESID 141 (I): C 177.242 177.242 177.625 -0.383 RESID 141 (I): CA 65.195 65.195 65.789 -0.594 RESID 141 (I): CB 36.316 36.316 37.761 -1.445 RESID 141 (I): H 9.189 9.189 8.508 0.681 RESID 142 (N): N 119.151 119.151 117.849 1.302 RESID 142 (N): HA 4.445 4.445 4.343 0.102 RESID 142 (N): C 178.762 178.762 177.573 1.189 RESID 142 (N): CA 56.454 56.454 56.445 0.009 RESID 142 (N): CB 37.264 37.264 38.251 -0.987 RESID 142 (N): H 8.288 8.288 8.131 0.157 RESID 143 (E): N 119.853 119.853 119.845 0.008 RESID 143 (E): HA 4.145 4.145 3.989 0.156 RESID 143 (E): C 179.037 179.037 179.257 -0.220 RESID 143 (E): CA 59.643 59.643 59.343 0.300 RESID 143 (E): CB 29.635 29.635 29.784 -0.148 RESID 143 (E): H 7.800 7.800 8.073 -0.273 RESID 144 (V): N 119.901 119.901 119.370 0.531 RESID 144 (V): HA 3.491 3.491 3.703 -0.212 RESID 144 (V): C 177.908 177.908 178.117 -0.209 RESID 144 (V): CA 66.941 66.941 66.341 0.600 RESID 144 (V): CB 31.571 31.571 31.587 -0.016 RESID 144 (V): H 7.919 7.919 8.098 -0.179 RESID 145 (L): N 118.426 118.426 119.810 -1.384 RESID 145 (L): HA 3.916 3.916 4.140 -0.224 RESID 145 (L): C 180.097 180.097 179.085 1.012 RESID 145 (L): CA 58.156 58.156 56.059 2.097 RESID 145 (L): CB 40.967 40.967 40.212 0.755 RESID 145 (L): H 8.982 8.982 8.179 0.803 RESID 146 (A): N 119.677 119.677 121.953 -2.276 RESID 146 (A): HA 4.194 4.194 4.067 0.127 RESID 146 (A): C 179.476 179.476 179.092 0.384 RESID 146 (A): CA 54.735 54.735 54.784 -0.049 RESID 146 (A): CB 17.929 17.929 18.240 -0.311 RESID 146 (A): H 7.513 7.513 8.236 -0.723 RESID 147 (K): N 116.071 116.071 116.142 -0.071 RESID 147 (K): HA 4.381 4.381 4.270 0.111 RESID 147 (K): C 177.596 177.596 176.072 1.524 RESID 147 (K): CA 55.357 55.357 57.148 -1.791 RESID 147 (K): CB 32.716 32.716 32.788 -0.072 RESID 147 (K): H 7.600 7.600 7.499 0.101 RESID 148 (L): N 119.200 119.200 118.448 0.752 RESID 148 (L): HA 4.197 4.197 4.503 -0.306 RESID 148 (L): C 177.001 177.001 176.744 0.257 RESID 148 (L): CA 55.952 55.952 53.425 2.527 RESID 148 (L): CB 42.332 42.332 42.528 -0.195 RESID 148 (L): H 7.664 7.664 7.370 0.294 N HA C CA CB H RESID 3 (R): 2.363 0.034 -0.268 -0.174 3.408 0.218 RESID 4 (P): ----- -0.102 1.494 -0.814 1.265 ----- RESID 5 (I): 2.646 -0.280 1.817 0.593 -1.107 0.263 RESID 6 (V): 4.911 -0.216 1.357 1.084 -1.573 0.553 RESID 7 (V): -1.749 -0.168 0.714 0.303 0.083 -0.091 RESID 8 (G): -0.944 ----- -0.613 -0.455 ----- -0.135 RESID 9 (P): ----- ----- -1.014 -0.475 -0.713 ----- RESID 10 (P): ----- ----- -1.264 -0.342 -0.680 ----- RESID 11 (P): ----- ----- -1.245 -0.286 -0.587 ----- RESID 12 (P): ----- -0.080 0.714 -0.981 -0.236 ----- RESID 13 (L): 1.819 -0.276 0.032 -1.327 0.145 0.400 RESID 14 (S): 2.961 -0.105 1.547 0.741 -2.106 0.470 RESID 15 (G): 1.920 ----- 1.674 0.954 ----- 0.010 RESID 16 (G): 2.238 ----- 1.428 -0.813 ----- -0.178 RESID 17 (L): 4.274 -0.272 0.713 1.142 -1.681 0.191 RESID 18 (P): ----- -0.079 0.521 0.839 -0.510 ----- RESID 19 (G): 0.957 ----- -1.525 -0.484 ----- -0.107 RESID 20 (T): -2.162 0.278 -0.376 -2.033 1.307 -0.456 RESID 21 (E): 4.985 -0.005 -0.155 0.683 0.729 0.504 RESID 22 (N): 2.575 0.286 -0.519 -0.516 0.924 0.396 RESID 23 (S): 2.482 0.095 0.458 -1.603 0.529 0.053 RESID 24 (D): 4.351 -0.131 2.084 1.686 -0.921 0.777 RESID 25 (Q): 0.230 -0.158 0.562 1.375 0.607 -0.270 RESID 26 (A): -4.673 -0.009 0.725 -0.316 -0.781 -0.344 RESID 27 (R): -4.608 0.054 -0.042 0.657 0.148 -0.492 RESID 28 (D): 1.468 0.215 0.602 -1.100 0.588 0.357 RESID 29 (G): 1.933 ----- 0.182 -0.003 ----- -0.013 RESID 30 (T): 0.200 -0.029 -0.255 -0.567 0.465 -0.169 RESID 31 (L): -2.088 -0.107 0.218 0.646 -0.203 -0.344 RESID 32 (P): ----- -0.129 0.280 1.441 -0.797 ----- RESID 33 (Y): 1.462 0.086 0.796 -0.319 0.114 0.018 RESID 34 (T): 1.436 -0.048 0.355 0.686 -1.074 -0.050 RESID 35 (K): 0.005 0.204 ----- -0.754 1.067 -0.465 RESID 36 (D): ----- 0.082 0.719 2.615 2.317 -0.476 RESID 37 (R): -0.957 -0.188 0.746 0.821 0.516 1.186 RESID 38 (F): 4.758 -0.146 2.012 4.231 1.675 -0.241 RESID 39 (Y): 2.102 -0.069 2.456 -1.627 1.491 -0.002 RESID 40 (L): -0.933 -0.235 ----- 1.285 -2.035 0.722 RESID 41 (Q): ----- ----- 0.086 0.714 -1.734 ----- RESID 42 (P): ----- 0.105 0.943 0.871 -0.907 ----- RESID 43 (L): 2.916 0.211 -0.546 -0.615 2.729 0.136 RESID 44 (P): ----- ----- -0.997 -0.032 -0.651 ----- RESID 45 (P): ----- -0.297 -0.013 1.503 0.596 ----- RESID 46 (T): 2.082 -0.139 -0.059 0.578 0.018 0.350 RESID 47 (E): 0.788 -0.185 1.497 1.686 1.269 -0.007 RESID 48 (A): 3.970 -0.078 0.477 0.716 -0.208 1.633 RESID 49 (A): -1.446 -0.200 -0.944 0.443 -0.569 0.269 RESID 50 (Q): -2.941 0.061 -0.048 -0.711 -1.052 -0.723 RESID 51 (R): 2.735 -0.327 0.017 1.014 -0.861 0.465 RESID 52 (A): 0.398 -0.138 -0.004 -0.798 -0.916 0.781 RESID 53 (K): -2.409 -0.196 0.996 0.678 -0.060 -0.040 RESID 54 (V): 2.175 0.020 1.476 0.863 -0.390 -0.154 RESID 55 (S): 2.149 -0.063 0.121 0.174 -0.754 0.508 RESID 56 (A): -1.636 -0.365 -0.956 0.792 -0.719 0.719 RESID 57 (S): -1.792 0.152 0.272 -0.035 -0.155 0.068 RESID 58 (E): -0.363 -0.013 1.719 0.138 3.197 0.035 RESID 59 (I): 2.455 -0.141 -0.508 1.626 -1.411 0.472 RESID 60 (L): -2.570 -0.036 1.958 0.418 -0.588 -0.253 RESID 61 (N): -2.772 0.271 -0.557 -1.567 -0.414 -0.375 RESID 62 (V): -6.797 0.670 -0.652 -1.679 0.543 0.155 RESID 63 (K): 1.598 -0.250 -1.580 -0.414 -0.479 -0.425 RESID 64 (Q): -1.981 0.006 -0.784 0.776 -1.081 -0.448 RESID 65 (F): -3.814 0.016 1.748 -1.483 -0.118 -0.958 RESID 66 (I): 1.208 0.195 -2.120 2.200 1.281 -0.013 RESID 67 (D): -5.941 -0.125 -0.058 0.803 -1.400 -0.598 RESID 68 (R): -3.880 0.299 -1.983 -1.775 0.541 -0.269 RESID 69 (K): 4.009 1.689 -0.987 0.429 -0.526 -0.174 RESID 70 (A): 1.576 0.367 -0.240 -2.131 0.003 -0.061 RESID 71 (W): -2.778 0.007 -1.740 0.851 0.072 -0.786 RESID 72 (P): ----- ----- 1.901 1.071 -1.544 ----- RESID 74 (L): ----- 0.063 ----- -3.831 1.228 -0.252 RESID 75 (Q): -5.295 0.125 -0.584 3.252 ----- -0.510 RESID 76 (N): 5.435 0.047 2.369 2.564 -1.607 0.113 RESID 77 (D): 2.117 0.048 -0.326 1.363 1.225 1.241 RESID 78 (L): -2.635 -0.088 -0.317 0.953 1.231 0.253 RESID 79 (R): -3.139 0.041 0.945 0.375 0.256 0.318 RESID 80 (L): -0.189 0.199 0.644 -0.761 1.020 -0.183 RESID 81 (R): -2.868 0.244 1.223 -1.101 -0.401 0.866 RESID 82 (A): -1.914 -0.045 -0.220 0.610 0.709 1.370 RESID 83 (S): -0.708 0.519 3.579 0.047 0.014 -0.057 RESID 84 (Y): -7.589 -1.094 -2.663 -0.527 4.927 -0.176 RESID 85 (L): 1.794 -0.242 -1.802 1.079 0.230 0.051 RESID 86 (R): -4.082 -0.295 -0.707 1.520 0.442 -0.111 RESID 87 (Y): -1.921 0.028 -0.903 -3.366 1.264 0.068 RESID 88 (D): 0.368 0.007 -0.585 0.476 1.515 -0.577 RESID 89 (L): -0.988 -0.107 -0.662 1.563 1.096 -0.106 RESID 90 (K): -3.424 -0.107 1.035 0.908 -0.172 0.284 RESID 91 (T): 1.504 -0.325 2.695 0.890 -0.238 -0.072 RESID 92 (V): -4.085 -0.571 0.183 0.854 0.845 -0.238 RESID 93 (I): 2.743 -0.345 0.330 1.898 1.458 0.931 RESID 94 (S): -5.565 -0.007 -1.240 -0.313 -0.069 0.020 RESID 95 (A): -0.839 0.150 0.741 -0.407 0.777 -0.419 RESID 96 (K): 0.689 -1.020 -0.142 0.643 -1.595 -0.138 RESID 97 (P): ----- -0.002 -0.095 0.246 -0.567 ----- RESID 98 (K): -0.324 -0.048 -0.591 0.752 0.890 -0.031 RESID 99 (D): 0.270 0.007 -0.441 -0.227 -0.700 0.518 RESID 100 (E): 1.175 0.306 -0.648 -1.442 1.688 -0.661 RESID 101 (K): 0.841 -0.050 -0.349 0.587 0.539 -0.291 RESID 102 (K): -1.046 0.038 0.215 0.593 0.290 0.363 RESID 103 (S): -2.777 0.096 0.963 0.016 -0.353 -0.188 RESID 104 (L): -0.094 0.278 0.880 -0.054 0.230 -0.602 RESID 105 (Q): 3.680 0.097 0.022 0.410 -0.115 1.172 RESID 106 (E): -0.122 0.072 0.402 0.327 -0.092 0.064 RESID 107 (L): -0.747 0.165 0.993 -0.222 0.293 -0.173 RESID 108 (T): -0.046 0.708 -0.362 0.610 -1.016 0.240 RESID 109 (S): 2.358 -0.143 1.466 0.897 -0.800 0.449 RESID 110 (K): 0.169 0.133 0.181 0.569 0.105 -0.137 RESID 111 (L): 1.046 0.064 -0.633 0.226 -0.815 0.405 RESID 112 (F): 1.513 0.017 0.248 3.958 -0.259 1.454 RESID 113 (S): 1.534 0.377 0.345 0.530 -0.523 0.384 RESID 114 (S): 1.404 0.035 -0.049 1.200 0.240 0.532 RESID 115 (I): 0.588 -0.151 1.793 1.712 0.625 0.642 RESID 116 (D): 1.019 -0.038 0.537 0.404 -0.830 0.210 RESID 117 (N): -0.336 0.008 0.030 0.193 -1.719 0.181 RESID 118 (L): 3.929 0.015 -1.436 -0.331 -1.201 0.325 RESID 119 (D): 0.744 -0.225 0.125 0.842 0.997 0.802 RESID 120 (H): -1.666 -0.179 -0.990 0.920 -0.567 0.162 RESID 121 (A): 0.040 -0.149 -0.827 -0.348 -0.449 -0.169 RESID 122 (A): -3.624 -0.659 -0.172 -0.965 0.682 -0.208 RESID 123 (K): 4.778 -0.365 0.551 0.898 -0.580 -0.008 RESID 124 (I): -9.497 0.185 0.198 0.287 -1.119 -0.354 RESID 125 (K): 3.786 2.066 0.161 -0.829 0.530 -0.145 RESID 126 (S): -4.468 0.387 -0.380 -2.625 -0.628 -0.200 RESID 127 (P): ----- 0.045 0.319 0.538 0.241 ----- RESID 128 (T): -1.859 -0.371 2.260 0.078 -0.459 -0.522 RESID 129 (E): 1.125 -0.114 -0.079 0.336 1.071 0.473 RESID 130 (A): -1.355 -0.292 -0.659 -0.195 -0.377 0.607 RESID 131 (E): -0.712 -0.014 0.539 0.655 -0.018 -0.336 RESID 132 (K): -0.039 0.013 0.787 -0.081 0.153 0.109 RESID 133 (Y): -2.496 0.058 0.506 2.441 -1.020 0.508 RESID 134 (Y): 4.833 -0.070 -1.351 1.889 -0.297 0.822 RESID 135 (G): 0.399 ----- 1.136 0.432 ----- -0.364 RESID 136 (Q): -2.384 0.147 -1.033 0.262 0.021 -0.585 RESID 137 (T): 1.399 0.105 1.062 1.367 -1.013 -0.095 RESID 138 (V): -0.143 -0.232 0.095 0.682 1.081 0.353 RESID 139 (S): -2.458 0.085 0.337 -0.463 0.041 -0.418 RESID 140 (N): -1.945 0.048 0.114 -0.410 0.428 0.471 RESID 141 (I): 2.408 0.011 -0.383 -0.594 -1.445 0.681 RESID 142 (N): 1.302 0.102 1.189 0.009 -0.987 0.157 RESID 143 (E): 0.008 0.156 -0.220 0.300 -0.148 -0.273 RESID 144 (V): 0.531 -0.212 -0.209 0.600 -0.016 -0.179 RESID 145 (L): -1.384 -0.224 1.012 2.097 0.755 0.803 RESID 146 (A): -2.276 0.127 0.384 -0.049 -0.311 -0.723 RESID 147 (K): -0.071 0.111 1.524 -1.791 -0.072 0.101 RESID 148 (L): 0.752 -0.306 0.257 2.527 -0.195 0.294 DATA CS_STAT_INFO N RMS: 2.775 ppm Count: 130 Average Difference: 0.058 +/- 2.785 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 146 Average Difference: -0.011 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 143 Average Difference: -0.198 +/- 1.038 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 146 Average Difference: -0.285 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 139 Average Difference: -0.016 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 132 Average Difference: -0.093 +/- 0.482 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 123.632 2.685 RESID 2 (A): HA 4.294 4.294 4.258 0.036 RESID 2 (A): C 177.285 177.285 178.095 -0.810 RESID 2 (A): CA 52.361 52.361 53.593 -1.232 RESID 2 (A): CB 19.135 19.135 18.942 0.193 RESID 2 (A): H 8.532 8.532 8.383 0.149 RESID 3 (R): N 122.153 122.153 118.098 4.055 RESID 3 (R): HA 4.549 4.549 4.719 -0.170 RESID 3 (R): C 174.172 174.172 173.647 0.525 RESID 3 (R): CA 53.157 53.157 52.758 0.399 RESID 3 (R): CB 33.689 33.689 32.281 1.408 RESID 3 (R): H 8.365 8.365 7.732 0.633 RESID 4 (P): HA 4.421 4.421 4.520 -0.099 RESID 4 (P): C 176.611 176.611 175.877 0.734 RESID 4 (P): CA 62.896 62.896 63.083 -0.187 RESID 4 (P): CB 31.678 31.678 32.556 -0.878 RESID 5 (I): N 121.708 121.708 119.541 2.167 RESID 5 (I): HA 4.132 4.132 4.332 -0.200 RESID 5 (I): C 176.192 176.192 174.646 1.546 RESID 5 (I): CA 61.082 61.082 60.353 0.729 RESID 5 (I): CB 38.567 38.567 41.605 -3.038 RESID 5 (I): H 8.299 8.299 7.891 0.408 RESID 6 (V): N 125.784 125.784 127.187 -1.403 RESID 6 (V): HA 4.143 4.143 4.387 -0.244 RESID 6 (V): C 175.804 175.804 174.902 0.902 RESID 6 (V): CA 62.102 62.102 62.245 -0.143 RESID 6 (V): CB 32.651 32.651 32.584 0.067 RESID 6 (V): H 8.276 8.276 8.401 -0.125 RESID 7 (V): N 125.834 125.834 126.972 -1.138 RESID 7 (V): HA 4.139 4.139 4.361 -0.222 RESID 7 (V): C 176.092 176.092 176.131 -0.039 RESID 7 (V): CA 62.148 62.148 62.086 0.062 RESID 7 (V): CB 32.425 32.425 33.404 -0.979 RESID 7 (V): H 8.373 8.373 8.363 0.010 RESID 8 (G): N 113.433 113.433 108.985 4.448 RESID 8 (G): C 170.954 170.954 172.816 -1.862 RESID 8 (G): CA 44.175 44.175 45.249 -1.074 RESID 8 (G): H 8.329 8.329 8.034 0.295 RESID 9 (P): C 174.457 174.457 175.324 -0.867 RESID 9 (P): CA 61.279 61.279 61.905 -0.626 RESID 9 (P): CB 30.772 30.772 30.919 -0.147 RESID 10 (P): C 174.298 174.298 175.767 -1.469 RESID 10 (P): CA 61.352 61.352 61.783 -0.431 RESID 10 (P): CB 30.301 30.301 31.100 -0.799 RESID 11 (P): C 174.799 174.799 175.809 -1.010 RESID 11 (P): CA 61.382 61.382 61.840 -0.458 RESID 11 (P): CB 30.856 30.856 31.050 -0.194 RESID 12 (P): HA 4.420 4.420 4.456 -0.036 RESID 12 (P): C 177.050 177.050 177.171 -0.121 RESID 12 (P): CA 62.755 62.755 62.360 0.395 RESID 12 (P): CB 31.867 31.867 32.813 -0.946 RESID 13 (L): N 122.277 122.277 120.870 1.407 RESID 13 (L): HA 4.318 4.318 4.295 0.023 RESID 13 (L): C 177.667 177.667 177.213 0.454 RESID 13 (L): CA 55.337 55.337 55.084 0.254 RESID 13 (L): CB 42.132 42.132 42.125 0.007 RESID 13 (L): H 8.390 8.390 8.395 -0.005 RESID 14 (S): N 116.217 116.217 116.354 -0.137 RESID 14 (S): HA 4.429 4.429 4.430 -0.001 RESID 14 (S): C 175.007 175.007 175.265 -0.258 RESID 14 (S): CA 58.305 58.305 59.402 -1.097 RESID 14 (S): CB 63.438 63.438 63.799 -0.361 RESID 14 (S): H 8.314 8.314 8.387 -0.073 RESID 15 (G): N 110.768 110.768 109.779 0.989 RESID 15 (G): C 174.457 174.457 173.029 1.428 RESID 15 (G): CA 45.504 45.504 44.831 0.673 RESID 15 (G): H 8.436 8.436 8.470 -0.034 RESID 16 (G): N 108.501 108.501 106.011 2.490 RESID 16 (G): C 173.717 173.717 173.366 0.351 RESID 16 (G): CA 44.746 44.746 44.930 -0.184 RESID 16 (G): H 8.237 8.237 7.612 0.625 RESID 17 (L): N 122.717 122.717 120.134 2.583 RESID 17 (L): HA 4.572 4.572 4.134 0.438 RESID 17 (L): C 175.465 175.465 175.029 0.436 RESID 17 (L): CA 53.334 53.334 54.509 -1.175 RESID 17 (L): CB 41.527 41.527 40.162 1.365 RESID 17 (L): H 8.180 8.180 8.331 -0.151 RESID 18 (P): HA 4.425 4.425 4.479 -0.054 RESID 18 (P): C 177.505 177.505 176.847 0.658 RESID 18 (P): CA 63.535 63.535 63.265 0.270 RESID 18 (P): CB 31.827 31.827 32.464 -0.637 RESID 19 (G): N 109.845 109.845 110.941 -1.096 RESID 19 (G): C 174.710 174.710 173.286 1.424 RESID 19 (G): CA 45.378 45.378 45.521 -0.143 RESID 19 (G): H 8.614 8.614 8.131 0.483 RESID 20 (T): N 112.697 112.697 112.457 0.240 RESID 20 (T): HA 4.362 4.362 4.486 -0.124 RESID 20 (T): C 174.913 174.913 174.515 0.398 RESID 20 (T): CA 61.852 61.852 60.935 0.917 RESID 20 (T): CB 69.803 69.803 69.238 0.565 RESID 20 (T): H 8.011 8.011 8.802 -0.791 RESID 21 (E): N 123.233 123.233 120.794 2.439 RESID 21 (E): HA 4.282 4.282 3.879 0.403 RESID 21 (E): C 176.296 176.296 175.164 1.132 RESID 21 (E): CA 56.965 56.965 57.191 -0.226 RESID 21 (E): CB 29.941 29.941 28.718 1.223 RESID 21 (E): H 8.735 8.735 8.770 -0.035 RESID 22 (N): N 119.605 119.605 116.987 2.618 RESID 22 (N): HA 4.735 4.735 4.671 0.064 RESID 22 (N): C 175.406 175.406 175.274 0.132 RESID 22 (N): CA 53.283 53.283 54.287 -1.004 RESID 22 (N): CB 38.855 38.855 39.264 -0.409 RESID 22 (N): H 8.511 8.511 8.222 0.289 RESID 23 (S): N 116.810 116.810 115.691 1.119 RESID 23 (S): HA 4.411 4.411 4.670 -0.259 RESID 23 (S): C 174.597 174.597 173.620 0.977 RESID 23 (S): CA 58.700 58.700 57.842 0.858 RESID 23 (S): CB 63.811 63.811 63.641 0.170 RESID 23 (S): H 8.335 8.335 8.419 -0.084 RESID 24 (D): N 122.299 122.299 122.105 0.194 RESID 24 (D): HA 4.574 4.574 4.621 -0.047 RESID 24 (D): C 176.498 176.498 176.098 0.400 RESID 24 (D): CA 54.905 54.905 53.889 1.016 RESID 24 (D): CB 40.902 40.902 40.438 0.464 RESID 24 (D): H 8.456 8.456 7.992 0.464 RESID 25 (Q): N 120.032 120.032 119.120 0.912 RESID 25 (Q): HA 4.237 4.237 4.296 -0.059 RESID 25 (Q): C 176.011 176.011 175.846 0.165 RESID 25 (Q): CA 56.173 56.173 55.310 0.862 RESID 25 (Q): CB 29.127 29.127 29.336 -0.209 RESID 25 (Q): H 8.188 8.188 8.261 -0.073 RESID 26 (A): N 124.260 124.260 123.588 0.672 RESID 26 (A): HA 4.266 4.266 4.229 0.037 RESID 26 (A): C 178.001 178.001 177.268 0.733 RESID 26 (A): CA 52.623 52.623 53.251 -0.628 RESID 26 (A): CB 18.752 18.752 19.296 -0.543 RESID 26 (A): H 8.242 8.242 8.287 -0.045 RESID 27 (R): N 120.165 120.165 122.070 -1.905 RESID 27 (R): HA 4.293 4.293 4.421 -0.128 RESID 27 (R): C 176.263 176.263 174.959 1.304 RESID 27 (R): CA 56.166 56.166 55.814 0.352 RESID 27 (R): CB 30.610 30.610 30.973 -0.362 RESID 27 (R): H 8.206 8.206 8.505 -0.299 RESID 28 (D): N 120.786 120.786 118.595 2.191 RESID 28 (D): HA 4.578 4.578 4.715 -0.137 RESID 28 (D): C 176.867 176.867 175.683 1.184 RESID 28 (D): CA 54.304 54.304 53.552 0.752 RESID 28 (D): CB 40.980 40.980 41.657 -0.677 RESID 28 (D): H 8.318 8.318 7.775 0.543 RESID 29 (G): N 109.645 109.645 109.412 0.233 RESID 29 (G): C 174.550 174.550 172.837 1.713 RESID 29 (G): CA 45.371 45.371 44.812 0.559 RESID 29 (G): H 8.381 8.381 8.477 -0.096 RESID 30 (T): N 113.478 113.478 114.412 -0.934 RESID 30 (T): HA 4.279 4.279 4.691 -0.412 RESID 30 (T): C 174.550 174.550 173.851 0.699 RESID 30 (T): CA 62.197 62.197 61.483 0.714 RESID 30 (T): CB 69.834 69.834 71.206 -1.372 RESID 30 (T): H 8.118 8.118 8.245 -0.127 RESID 31 (L): N 125.438 125.438 124.465 0.973 RESID 31 (L): HA 4.605 4.605 4.557 0.048 RESID 31 (L): C 175.354 175.354 175.613 -0.259 RESID 31 (L): CA 52.903 52.903 53.109 -0.206 RESID 31 (L): CB 41.753 41.753 41.846 -0.093 RESID 31 (L): H 8.164 8.164 8.310 -0.146 RESID 32 (P): HA 4.355 4.355 4.396 -0.041 RESID 32 (P): C 176.448 176.448 176.089 0.359 RESID 32 (P): CA 63.183 63.183 62.230 0.953 RESID 32 (P): CB 31.672 31.672 32.290 -0.618 RESID 33 (Y): N 119.769 119.769 114.488 5.281 RESID 33 (Y): HA 4.558 4.558 4.651 -0.093 RESID 33 (Y): C 175.914 175.914 177.351 -1.437 RESID 33 (Y): CA 57.839 57.839 56.371 1.468 RESID 33 (Y): CB 38.335 38.335 38.392 -0.057 RESID 33 (Y): H 8.099 8.099 7.753 0.346 RESID 34 (T): N 115.311 115.311 115.693 -0.382 RESID 34 (T): HA 4.258 4.258 4.029 0.229 RESID 34 (T): C 174.362 174.362 174.797 -0.435 RESID 34 (T): CA 61.462 61.462 63.093 -1.631 RESID 34 (T): CB 70.050 70.050 67.361 2.689 RESID 34 (T): H 7.839 7.839 8.867 -1.028 RESID 35 (K): N 122.839 122.839 125.398 -2.559 RESID 35 (K): HA 4.192 4.192 4.181 0.011 RESID 35 (K): CA 56.453 56.453 58.188 -1.735 RESID 35 (K): CB 32.750 32.750 33.308 -0.558 RESID 35 (K): H 8.205 8.205 8.017 0.188 RESID 36 (D): HA 4.455 4.455 4.554 -0.099 RESID 36 (D): C 178.037 178.037 176.905 1.132 RESID 36 (D): CA 57.893 57.893 56.785 1.108 RESID 36 (D): CB 42.373 42.373 40.109 2.264 RESID 36 (D): H 7.999 7.999 9.068 -1.069 RESID 37 (R): N 118.703 118.703 119.500 -0.797 RESID 37 (R): HA 3.801 3.801 3.996 -0.195 RESID 37 (R): C 178.008 178.008 178.048 -0.040 RESID 37 (R): CA 60.013 60.013 58.825 1.188 RESID 37 (R): CB 30.442 30.442 29.974 0.468 RESID 37 (R): H 8.917 8.917 7.754 1.163 RESID 38 (F): N 117.884 117.884 115.267 2.617 RESID 38 (F): HA 4.103 4.103 4.274 -0.171 RESID 38 (F): C 178.384 178.384 176.340 2.044 RESID 38 (F): CA 61.864 61.864 59.665 2.199 RESID 38 (F): CB 39.203 39.203 37.974 1.229 RESID 38 (F): H 7.572 7.572 7.405 0.167 RESID 39 (Y): N 117.866 117.866 116.982 0.884 RESID 39 (Y): HA 4.490 4.490 4.559 -0.069 RESID 39 (Y): C 179.544 179.544 177.062 2.482 RESID 39 (Y): CA 57.673 57.673 59.383 -1.710 RESID 39 (Y): CB 40.834 40.834 39.309 1.525 RESID 39 (Y): H 7.776 7.776 7.805 -0.029 RESID 40 (L): N 119.124 119.124 120.120 -0.996 RESID 40 (L): HA 4.078 4.078 4.159 -0.081 RESID 40 (L): CA 58.104 58.104 57.188 0.916 RESID 40 (L): CB 40.334 40.334 42.491 -2.157 RESID 40 (L): H 8.987 8.987 8.382 0.605 RESID 41 (Q): C 173.826 173.826 173.734 0.092 RESID 41 (Q): CA 53.329 53.329 52.333 0.996 RESID 41 (Q): CB 29.121 29.121 30.064 -0.943 RESID 42 (P): HA 4.591 4.591 4.428 0.163 RESID 42 (P): C 176.576 176.576 176.313 0.263 RESID 42 (P): CA 63.414 63.414 62.787 0.627 RESID 42 (P): CB 32.219 32.219 32.268 -0.049 RESID 43 (L): N 123.140 123.140 123.117 0.023 RESID 43 (L): HA 4.950 4.950 4.704 0.246 RESID 43 (L): C 174.668 174.668 176.014 -1.346 RESID 43 (L): CA 51.693 51.693 54.510 -2.817 RESID 43 (L): CB 44.496 44.496 40.531 3.965 RESID 43 (L): H 8.436 8.436 8.455 -0.019 RESID 44 (P): C 175.261 175.261 175.987 -0.726 RESID 44 (P): CA 61.348 61.348 60.850 0.498 RESID 44 (P): CB 30.811 30.811 32.289 -1.478 RESID 45 (P): HA 3.991 3.991 4.336 -0.345 RESID 45 (P): C 178.342 178.342 178.377 -0.035 RESID 45 (P): CA 66.710 66.710 64.733 1.978 RESID 45 (P): CB 32.245 32.245 31.840 0.405 RESID 46 (T): N 113.415 113.415 110.806 2.609 RESID 46 (T): HA 3.987 3.987 4.125 -0.138 RESID 46 (T): C 176.671 176.671 176.684 -0.013 RESID 46 (T): CA 66.476 66.476 65.177 1.300 RESID 46 (T): CB 67.881 67.881 68.383 -0.502 RESID 46 (T): H 8.726 8.726 8.079 0.647 RESID 47 (E): N 122.656 122.656 121.631 1.025 RESID 47 (E): HA 4.151 4.151 4.364 -0.213 RESID 47 (E): C 179.288 179.288 177.851 1.437 RESID 47 (E): CA 59.399 59.399 57.860 1.539 RESID 47 (E): CB 30.240 30.240 29.066 1.174 RESID 47 (E): H 7.788 7.788 8.250 -0.462 RESID 48 (A): N 125.745 125.745 122.107 3.638 RESID 48 (A): HA 3.988 3.988 4.006 -0.018 RESID 48 (A): C 179.169 179.169 178.641 0.528 RESID 48 (A): CA 55.177 55.177 54.459 0.718 RESID 48 (A): CB 18.095 18.095 18.219 -0.124 RESID 48 (A): H 9.216 9.216 7.685 1.531 RESID 49 (A): N 118.860 118.860 120.630 -1.770 RESID 49 (A): HA 3.861 3.861 4.029 -0.168 RESID 49 (A): C 178.795 178.795 179.754 -0.959 RESID 49 (A): CA 55.351 55.351 55.092 0.259 RESID 49 (A): CB 17.829 17.829 18.390 -0.561 RESID 49 (A): H 7.876 7.876 7.748 0.128 RESID 50 (Q): N 114.588 114.588 117.903 -3.315 RESID 50 (Q): HA 4.083 4.083 4.088 -0.005 RESID 50 (Q): C 178.779 178.779 178.959 -0.180 RESID 50 (Q): CA 58.164 58.164 59.010 -0.846 RESID 50 (Q): CB 27.727 27.727 28.725 -0.998 RESID 50 (Q): H 7.077 7.077 7.842 -0.765 RESID 51 (R): N 122.658 122.658 120.126 2.532 RESID 51 (R): HA 4.130 4.130 4.059 0.071 RESID 51 (R): C 178.701 178.701 178.572 0.129 RESID 51 (R): CA 60.411 60.411 59.144 1.267 RESID 51 (R): CB 29.239 29.239 29.796 -0.557 RESID 51 (R): H 8.050 8.050 7.624 0.426 RESID 52 (A): N 122.617 122.617 122.159 0.458 RESID 52 (A): HA 4.198 4.198 4.066 0.132 RESID 52 (A): C 179.455 179.455 178.926 0.529 RESID 52 (A): CA 54.248 54.248 55.121 -0.873 RESID 52 (A): CB 17.359 17.359 18.230 -0.871 RESID 52 (A): H 8.776 8.776 8.501 0.275 RESID 53 (K): N 115.660 115.660 118.794 -3.134 RESID 53 (K): HA 3.809 3.809 4.023 -0.214 RESID 53 (K): C 179.741 179.741 178.377 1.364 RESID 53 (K): CA 60.418 60.418 59.916 0.502 RESID 53 (K): CB 32.119 32.119 32.349 -0.230 RESID 53 (K): H 7.559 7.559 7.918 -0.359 RESID 54 (V): N 121.965 121.965 119.532 2.433 RESID 54 (V): HA 3.742 3.742 3.791 -0.049 RESID 54 (V): C 179.383 179.383 177.951 1.432 RESID 54 (V): CA 66.732 66.732 65.692 1.040 RESID 54 (V): CB 31.122 31.122 31.947 -0.825 RESID 54 (V): H 7.532 7.532 7.644 -0.112 RESID 55 (S): N 118.423 118.423 116.267 2.156 RESID 55 (S): HA 4.189 4.189 4.281 -0.092 RESID 55 (S): C 176.311 176.311 176.719 -0.408 RESID 55 (S): CA 62.031 62.031 61.710 0.321 RESID 55 (S): CB 62.481 62.481 63.164 -0.683 RESID 55 (S): H 8.796 8.796 8.573 0.223 RESID 56 (A): N 121.540 121.540 122.870 -1.330 RESID 56 (A): HA 3.988 3.988 4.319 -0.331 RESID 56 (A): C 178.860 178.860 179.071 -0.211 RESID 56 (A): CA 55.387 55.387 54.889 0.498 RESID 56 (A): CB 17.976 17.976 18.659 -0.683 RESID 56 (A): H 8.946 8.946 8.259 0.687 RESID 57 (S): N 113.374 113.374 114.367 -0.993 RESID 57 (S): HA 4.383 4.383 4.229 0.154 RESID 57 (S): C 177.322 177.322 176.685 0.637 RESID 57 (S): CA 62.036 62.036 61.969 0.067 RESID 57 (S): CB 62.812 62.812 62.620 0.192 RESID 57 (S): H 7.914 7.914 7.506 0.408 RESID 58 (E): N 121.798 121.798 121.138 0.660 RESID 58 (E): HA 4.157 4.157 4.104 0.054 RESID 58 (E): C 180.669 180.669 178.675 1.994 RESID 58 (E): CA 59.268 59.268 59.260 0.008 RESID 58 (E): CB 32.639 32.639 29.508 3.131 RESID 58 (E): H 8.141 8.141 7.848 0.293 RESID 59 (I): N 122.257 122.257 119.043 3.214 RESID 59 (I): HA 3.788 3.788 3.919 -0.131 RESID 59 (I): C 177.566 177.566 178.634 -1.068 RESID 59 (I): CA 65.564 65.564 64.186 1.378 RESID 59 (I): CB 36.539 36.539 37.998 -1.459 RESID 59 (I): H 8.048 8.048 7.396 0.652 RESID 60 (L): N 117.387 117.387 119.989 -2.602 RESID 60 (L): HA 4.182 4.182 4.050 0.132 RESID 60 (L): C 180.571 180.571 178.871 1.700 RESID 60 (L): CA 57.879 57.879 58.077 -0.198 RESID 60 (L): CB 40.654 40.654 41.180 -0.526 RESID 60 (L): H 7.680 7.680 7.487 0.193 RESID 61 (N): N 115.815 115.815 117.011 -1.196 RESID 61 (N): HA 4.878 4.878 4.543 0.335 RESID 61 (N): C 176.499 176.499 177.092 -0.593 RESID 61 (N): CA 54.041 54.041 55.738 -1.697 RESID 61 (N): CB 38.248 38.248 37.954 0.294 RESID 61 (N): H 7.649 7.649 7.842 -0.193 RESID 62 (V): N 113.212 113.212 119.686 -6.474 RESID 62 (V): HA 4.478 4.478 3.843 0.635 RESID 62 (V): C 177.001 177.001 177.365 -0.364 RESID 62 (V): CA 63.379 63.379 64.711 -1.332 RESID 62 (V): CB 31.839 31.839 30.482 1.357 RESID 62 (V): H 8.077 8.077 7.623 0.454 RESID 63 (K): N 122.802 122.802 121.200 1.602 RESID 63 (K): HA 3.284 3.284 2.928 0.356 RESID 63 (K): C 177.215 177.215 178.657 -1.442 RESID 63 (K): CA 58.637 58.637 58.744 -0.107 RESID 63 (K): CB 31.376 31.376 31.544 -0.168 RESID 63 (K): H 7.065 7.065 7.560 -0.495 RESID 64 (Q): N 115.109 115.109 118.093 -2.984 RESID 64 (Q): HA 4.067 4.067 3.966 0.101 RESID 64 (Q): C 177.275 177.275 178.158 -0.883 RESID 64 (Q): CA 58.142 58.142 58.247 -0.105 RESID 64 (Q): CB 27.096 27.096 28.140 -1.044 RESID 64 (Q): H 7.633 7.633 7.679 -0.046 RESID 65 (F): N 117.172 117.172 121.168 -3.996 RESID 65 (F): HA 4.327 4.327 4.145 0.182 RESID 65 (F): C 177.929 177.929 176.614 1.315 RESID 65 (F): CA 58.959 58.959 60.769 -1.810 RESID 65 (F): CB 39.117 39.117 39.074 0.043 RESID 65 (F): H 7.171 7.171 8.463 -1.292 RESID 66 (I): N 120.163 120.163 118.457 1.706 RESID 66 (I): HA 3.263 3.263 3.004 0.259 RESID 66 (I): C 174.811 174.811 177.613 -2.802 RESID 66 (I): CA 65.540 65.540 63.840 1.700 RESID 66 (I): CB 37.624 37.624 36.297 1.327 RESID 66 (I): H 7.381 7.381 7.750 -0.369 RESID 67 (D): N 112.431 112.431 119.290 -6.859 RESID 67 (D): HA 4.223 4.223 4.337 -0.114 RESID 67 (D): C 177.672 177.672 178.551 -0.879 RESID 67 (D): CA 57.242 57.242 56.625 0.617 RESID 67 (D): CB 39.807 39.807 41.085 -1.278 RESID 67 (D): H 7.014 7.014 7.565 -0.551 RESID 68 (R): N 113.824 113.824 118.080 -4.256 RESID 68 (R): HA 4.257 4.257 4.078 0.179 RESID 68 (R): C 174.692 174.692 176.332 -1.640 RESID 68 (R): CA 55.374 55.374 56.676 -1.302 RESID 68 (R): CB 31.191 31.191 30.460 0.731 RESID 68 (R): H 6.901 6.901 7.239 -0.338 RESID 69 (K): N 118.878 118.878 114.910 3.968 RESID 69 (K): HA 4.238 4.238 2.667 1.571 RESID 69 (K): C 174.137 174.137 174.986 -0.849 RESID 69 (K): CA 56.617 56.617 56.370 0.247 RESID 69 (K): CB 28.499 28.499 29.304 -0.805 RESID 69 (K): H 7.576 7.576 7.692 -0.116 RESID 70 (A): N 122.931 122.931 121.314 1.617 RESID 70 (A): HA 4.576 4.576 4.262 0.314 RESID 70 (A): C 177.429 177.429 177.793 -0.364 RESID 70 (A): CA 48.979 48.979 50.985 -2.006 RESID 70 (A): CB 17.116 17.116 17.139 -0.023 RESID 70 (A): H 8.021 8.021 7.474 0.547 RESID 71 (W): N 119.538 119.538 122.784 -3.246 RESID 71 (W): HA 4.464 4.464 4.533 -0.069 RESID 71 (W): C 175.088 175.088 176.577 -1.489 RESID 71 (W): CA 61.247 61.247 60.835 0.412 RESID 71 (W): CB 27.683 27.683 27.524 0.159 RESID 71 (W): H 7.039 7.039 7.496 -0.457 RESID 72 (P): C 179.767 179.767 177.158 2.609 RESID 72 (P): CA 65.943 65.943 64.552 1.391 RESID 72 (P): CB 29.987 29.987 31.283 -1.296 RESID 74 (L): HA 3.888 3.888 3.887 0.001 RESID 74 (L): CA 53.960 53.960 57.754 -3.794 RESID 74 (L): CB 42.570 42.570 41.444 1.126 RESID 74 (L): H 7.243 7.243 8.074 -0.831 RESID 75 (Q): N 112.641 112.641 116.503 -3.862 RESID 75 (Q): HA 3.960 3.960 3.937 0.023 RESID 75 (Q): C 177.566 177.566 178.030 -0.464 RESID 75 (Q): CA 62.216 62.216 58.376 3.840 RESID 75 (Q): H 7.778 7.778 8.243 -0.465 RESID 76 (N): N 122.906 122.906 118.987 3.919 RESID 76 (N): HA 4.476 4.476 4.579 -0.103 RESID 76 (N): C 179.848 179.848 177.067 2.781 RESID 76 (N): CA 58.720 58.720 55.567 3.153 RESID 76 (N): CB 36.814 36.814 39.091 -2.277 RESID 76 (N): H 7.840 7.840 7.721 0.119 RESID 77 (D): N 122.220 122.220 121.571 0.649 RESID 77 (D): HA 4.456 4.456 4.362 0.094 RESID 77 (D): C 178.326 178.326 178.506 -0.180 RESID 77 (D): CA 58.238 58.238 57.075 1.163 RESID 77 (D): CB 41.976 41.976 40.959 1.017 RESID 77 (D): H 8.751 8.751 7.863 0.888 RESID 78 (L): N 117.943 117.943 119.861 -1.918 RESID 78 (L): HA 4.011 4.011 4.069 -0.058 RESID 78 (L): C 178.037 178.037 178.535 -0.498 RESID 78 (L): CA 58.337 58.337 58.017 0.320 RESID 78 (L): CB 43.220 43.220 41.919 1.301 RESID 78 (L): H 8.679 8.679 8.100 0.579 RESID 79 (R): N 115.864 115.864 118.655 -2.791 RESID 79 (R): HA 3.986 3.986 4.018 -0.032 RESID 79 (R): C 179.640 179.640 178.732 0.908 RESID 79 (R): CA 59.449 59.449 59.191 0.258 RESID 79 (R): CB 30.038 30.038 29.806 0.232 RESID 79 (R): H 8.019 8.019 7.497 0.522 RESID 80 (L): N 120.372 120.372 121.679 -1.307 RESID 80 (L): HA 3.921 3.921 3.953 -0.032 RESID 80 (L): C 178.661 178.661 178.980 -0.319 RESID 80 (L): CA 57.886 57.886 58.312 -0.426 RESID 80 (L): CB 42.408 42.408 41.424 0.984 RESID 80 (L): H 7.417 7.417 8.058 -0.641 RESID 81 (R): N 114.977 114.977 118.236 -3.259 RESID 81 (R): HA 3.915 3.915 4.056 -0.141 RESID 81 (R): C 179.411 179.411 178.582 0.829 RESID 81 (R): CA 57.912 57.912 58.427 -0.515 RESID 81 (R): CB 29.374 29.374 29.118 0.256 RESID 81 (R): H 8.397 8.397 8.188 0.209 RESID 82 (A): N 119.805 119.805 122.354 -2.549 RESID 82 (A): HA 4.181 4.181 4.161 0.020 RESID 82 (A): C 179.414 179.414 179.382 0.032 RESID 82 (A): CA 55.488 55.488 55.068 0.420 RESID 82 (A): CB 18.698 18.698 18.062 0.636 RESID 82 (A): H 9.140 9.140 8.231 0.909 RESID 83 (S): N 114.702 114.702 115.515 -0.813 RESID 83 (S): HA 4.253 4.253 3.676 0.577 RESID 83 (S): C 179.787 179.787 175.896 3.891 RESID 83 (S): CA 61.927 61.927 61.956 -0.029 RESID 83 (S): CB 62.704 62.704 62.963 -0.259 RESID 83 (S): H 7.751 7.751 7.856 -0.105 RESID 84 (Y): N 113.337 113.337 123.220 -9.883 RESID 84 (Y): HA 3.286 3.286 4.227 -0.941 RESID 84 (Y): C 175.253 175.253 177.172 -1.919 RESID 84 (Y): CA 59.142 59.142 61.645 -2.503 RESID 84 (Y): CB 42.023 42.023 38.608 3.415 RESID 84 (Y): H 7.045 7.045 8.148 -1.103 RESID 85 (L): N 121.592 121.592 120.759 0.833 RESID 85 (L): HA 3.793 3.793 4.010 -0.217 RESID 85 (L): C 177.337 177.337 178.321 -0.984 RESID 85 (L): CA 59.137 59.137 57.628 1.509 RESID 85 (L): CB 41.724 41.724 41.796 -0.072 RESID 85 (L): H 7.817 7.817 8.330 -0.513 RESID 86 (R): N 115.275 115.275 119.436 -4.161 RESID 86 (R): HA 3.836 3.836 4.053 -0.217 RESID 86 (R): C 178.060 178.060 178.520 -0.460 RESID 86 (R): CA 60.211 60.211 59.824 0.387 RESID 86 (R): CB 30.005 30.005 29.673 0.332 RESID 86 (R): H 8.091 8.091 7.951 0.140 RESID 87 (Y): N 115.945 115.945 117.733 -1.788 RESID 87 (Y): HA 4.340 4.340 4.206 0.134 RESID 87 (Y): C 177.599 177.599 178.510 -0.911 RESID 87 (Y): CA 56.443 56.443 59.572 -3.129 RESID 87 (Y): CB 38.864 38.864 37.433 1.431 RESID 87 (Y): H 8.164 8.164 7.746 0.418 RESID 88 (D): N 120.649 120.649 120.257 0.392 RESID 88 (D): HA 4.440 4.440 4.231 0.209 RESID 88 (D): C 178.265 178.265 178.700 -0.435 RESID 88 (D): CA 57.924 57.924 57.693 0.231 RESID 88 (D): CB 42.144 42.144 40.604 1.540 RESID 88 (D): H 8.021 8.021 7.838 0.183 RESID 89 (L): N 118.115 118.115 120.477 -2.362 RESID 89 (L): HA 4.003 4.003 4.006 -0.003 RESID 89 (L): C 178.075 178.075 178.583 -0.508 RESID 89 (L): CA 58.794 58.794 57.784 1.010 RESID 89 (L): CB 42.181 42.181 41.304 0.877 RESID 89 (L): H 8.665 8.665 8.763 -0.098 RESID 90 (K): N 115.802 115.802 118.446 -2.644 RESID 90 (K): HA 3.980 3.980 4.115 -0.135 RESID 90 (K): C 179.669 179.669 179.146 0.523 RESID 90 (K): CA 60.118 60.118 59.181 0.937 RESID 90 (K): CB 31.763 31.763 31.965 -0.202 RESID 90 (K): H 8.002 8.002 8.190 -0.188 RESID 91 (T): N 117.273 117.273 116.803 0.470 RESID 91 (T): HA 3.838 3.838 4.125 -0.287 RESID 91 (T): C 179.536 179.536 177.220 2.316 RESID 91 (T): CA 66.719 66.719 66.662 0.057 RESID 91 (T): CB 68.426 68.426 68.778 -0.352 RESID 91 (T): H 7.365 7.365 7.552 -0.187 RESID 92 (V): N 118.866 118.866 122.972 -4.106 RESID 92 (V): HA 3.419 3.419 3.911 -0.492 RESID 92 (V): C 178.807 178.807 178.455 0.352 RESID 92 (V): CA 67.210 67.210 66.292 0.918 RESID 92 (V): CB 32.308 32.308 31.933 0.375 RESID 92 (V): H 7.964 7.964 8.023 -0.059 RESID 93 (I): N 118.869 118.869 115.716 3.153 RESID 93 (I): HA 3.378 3.378 3.870 -0.492 RESID 93 (I): C 178.037 178.037 177.068 0.969 RESID 93 (I): CA 66.531 66.531 63.684 2.847 RESID 93 (I): CB 38.361 38.361 36.889 1.472 RESID 93 (I): H 8.976 8.976 8.391 0.585 RESID 94 (S): N 112.225 112.225 116.497 -4.272 RESID 94 (S): HA 4.195 4.195 4.322 -0.127 RESID 94 (S): C 174.264 174.264 175.030 -0.766 RESID 94 (S): CA 61.516 61.516 61.022 0.494 RESID 94 (S): CB 62.949 62.949 63.218 -0.268 RESID 94 (S): H 7.757 7.757 7.549 0.208 RESID 95 (A): N 121.015 121.015 122.348 -1.333 RESID 95 (A): HA 4.556 4.556 4.372 0.184 RESID 95 (A): C 177.789 177.789 177.186 0.603 RESID 95 (A): CA 51.612 51.612 52.465 -0.853 RESID 95 (A): CB 19.864 19.864 19.078 0.786 RESID 95 (A): H 7.159 7.159 7.529 -0.370 RESID 96 (K): N 120.570 120.570 118.349 2.221 RESID 96 (K): HA 3.883 3.883 4.810 -0.927 RESID 96 (K): C 174.077 174.077 173.748 0.329 RESID 96 (K): CA 53.400 53.400 52.747 0.653 RESID 96 (K): CB 32.224 32.224 34.375 -2.151 RESID 96 (K): H 7.439 7.439 7.404 0.035 RESID 97 (P): HA 4.548 4.548 4.503 0.045 RESID 97 (P): C 177.275 177.275 177.380 -0.105 RESID 97 (P): CA 62.529 62.529 63.041 -0.512 RESID 97 (P): CB 32.498 32.498 33.195 -0.697 RESID 98 (K): N 120.567 120.567 122.164 -1.597 RESID 98 (K): HA 3.842 3.842 4.000 -0.158 RESID 98 (K): C 178.098 178.098 178.254 -0.156 RESID 98 (K): CA 60.907 60.907 58.999 1.907 RESID 98 (K): CB 32.911 32.911 32.029 0.882 RESID 98 (K): H 8.627 8.627 8.562 0.065 RESID 99 (D): N 117.836 117.836 118.898 -1.062 RESID 99 (D): HA 4.491 4.491 4.402 0.089 RESID 99 (D): C 178.051 178.051 178.681 -0.630 RESID 99 (D): CA 57.211 57.211 57.467 -0.256 RESID 99 (D): CB 39.740 39.740 40.599 -0.859 RESID 99 (D): H 8.946 8.946 8.174 0.772 RESID 100 (E): N 120.622 120.622 119.239 1.383 RESID 100 (E): HA 4.331 4.331 4.103 0.228 RESID 100 (E): C 178.194 178.194 178.714 -0.520 RESID 100 (E): CA 57.991 57.991 58.890 -0.899 RESID 100 (E): CB 31.097 31.097 28.803 2.294 RESID 100 (E): H 7.844 7.844 8.624 -0.780 RESID 101 (K): N 120.722 120.722 119.582 1.140 RESID 101 (K): HA 3.845 3.845 4.175 -0.330 RESID 101 (K): C 178.250 178.250 178.012 0.238 RESID 101 (K): CA 60.617 60.617 56.665 3.952 RESID 101 (K): CB 32.857 32.857 32.137 0.720 RESID 101 (K): H 8.340 8.340 7.656 0.684 RESID 102 (K): N 117.984 117.984 119.652 -1.668 RESID 102 (K): HA 4.118 4.118 4.002 0.116 RESID 102 (K): C 179.027 179.027 178.073 0.954 RESID 102 (K): CA 59.678 59.678 59.064 0.614 RESID 102 (K): CB 32.471 32.471 31.897 0.574 RESID 102 (K): H 7.837 7.837 7.650 0.187 RESID 103 (S): N 113.241 113.241 115.283 -2.042 RESID 103 (S): HA 4.307 4.307 4.194 0.113 RESID 103 (S): C 177.670 177.670 176.547 1.123 RESID 103 (S): CA 61.695 61.695 61.559 0.136 RESID 103 (S): CB 62.531 62.531 62.949 -0.418 RESID 103 (S): H 7.995 7.995 7.723 0.272 RESID 104 (L): N 121.281 121.281 121.760 -0.479 RESID 104 (L): HA 4.242 4.242 3.978 0.264 RESID 104 (L): C 179.883 179.883 178.591 1.292 RESID 104 (L): CA 57.958 57.958 57.367 0.591 RESID 104 (L): CB 41.934 41.934 41.660 0.274 RESID 104 (L): H 8.066 8.066 7.748 0.318 RESID 105 (Q): N 122.396 122.396 119.087 3.309 RESID 105 (Q): HA 4.069 4.069 3.970 0.099 RESID 105 (Q): C 178.833 178.833 178.480 0.353 RESID 105 (Q): CA 59.586 59.586 59.121 0.465 RESID 105 (Q): CB 28.160 28.160 28.411 -0.251 RESID 105 (Q): H 8.965 8.965 7.827 1.138 RESID 106 (E): N 120.590 120.590 120.409 0.181 RESID 106 (E): HA 4.138 4.138 4.103 0.035 RESID 106 (E): C 179.631 179.631 179.050 0.581 RESID 106 (E): CA 59.582 59.582 58.881 0.701 RESID 106 (E): CB 29.476 29.476 29.101 0.375 RESID 106 (E): H 8.199 8.199 8.115 0.084 RESID 107 (L): N 119.888 119.888 119.972 -0.084 RESID 107 (L): HA 4.150 4.150 4.013 0.137 RESID 107 (L): C 179.661 179.661 179.135 0.526 RESID 107 (L): CA 57.706 57.706 57.783 -0.077 RESID 107 (L): CB 42.464 42.464 41.543 0.921 RESID 107 (L): H 7.953 7.953 7.476 0.477 RESID 108 (T): N 115.260 115.260 116.394 -1.134 RESID 108 (T): HA 4.299 4.299 3.583 0.716 RESID 108 (T): C 176.166 176.166 176.740 -0.574 RESID 108 (T): CA 67.673 67.673 67.170 0.503 RESID 108 (T): CB 67.465 67.465 68.486 -1.021 RESID 108 (T): H 8.645 8.645 8.426 0.219 RESID 109 (S): N 118.325 118.325 117.149 1.176 RESID 109 (S): HA 4.151 4.151 4.278 -0.127 RESID 109 (S): C 177.444 177.444 175.793 1.651 RESID 109 (S): CA 61.720 61.720 62.129 -0.409 RESID 109 (S): CB 62.277 62.277 62.991 -0.714 RESID 109 (S): H 8.285 8.285 8.181 0.104 RESID 110 (K): N 122.423 122.423 122.911 -0.488 RESID 110 (K): HA 4.128 4.128 4.010 0.118 RESID 110 (K): C 178.884 178.884 178.336 0.548 RESID 110 (K): CA 59.819 59.819 59.243 0.576 RESID 110 (K): CB 32.401 32.401 32.426 -0.025 RESID 110 (K): H 7.582 7.582 7.807 -0.225 RESID 111 (L): N 120.270 120.270 120.119 0.151 RESID 111 (L): HA 4.086 4.086 3.971 0.115 RESID 111 (L): C 177.917 177.917 178.366 -0.449 RESID 111 (L): CA 57.832 57.832 57.890 -0.058 RESID 111 (L): CB 41.085 41.085 41.803 -0.718 RESID 111 (L): H 7.947 7.947 8.093 -0.146 RESID 112 (F): N 116.713 116.713 116.417 0.296 RESID 112 (F): HA 4.296 4.296 4.288 0.008 RESID 112 (F): C 177.965 177.965 178.188 -0.223 RESID 112 (F): CA 62.640 62.640 59.437 3.203 RESID 112 (F): CB 37.213 37.213 37.621 -0.408 RESID 112 (F): H 8.697 8.697 7.340 1.357 RESID 113 (S): N 116.862 116.862 115.618 1.244 RESID 113 (S): HA 4.470 4.470 4.163 0.307 RESID 113 (S): C 176.759 176.759 176.860 -0.101 RESID 113 (S): CA 62.121 62.121 61.748 0.373 RESID 113 (S): CB 62.139 62.139 62.886 -0.747 RESID 113 (S): H 8.110 8.110 8.237 -0.127 RESID 114 (S): N 119.109 119.109 117.839 1.270 RESID 114 (S): HA 4.295 4.295 4.130 0.165 RESID 114 (S): C 176.318 176.318 176.597 -0.279 RESID 114 (S): CA 62.939 62.939 61.816 1.123 RESID 114 (S): CB 63.178 63.178 62.880 0.298 RESID 114 (S): H 8.165 8.165 8.063 0.102 RESID 115 (I): N 123.838 123.838 122.649 1.189 RESID 115 (I): HA 3.641 3.641 3.632 0.009 RESID 115 (I): C 179.528 179.528 177.422 2.106 RESID 115 (I): CA 66.148 66.148 65.599 0.549 RESID 115 (I): CB 37.727 37.727 37.901 -0.174 RESID 115 (I): H 8.135 8.135 7.971 0.164 RESID 116 (D): N 120.581 120.581 120.000 0.581 RESID 116 (D): HA 4.439 4.439 4.343 0.096 RESID 116 (D): C 179.669 179.669 178.680 0.989 RESID 116 (D): CA 57.699 57.699 57.837 -0.138 RESID 116 (D): CB 39.584 39.584 40.763 -1.179 RESID 116 (D): H 8.131 8.131 8.215 -0.084 RESID 117 (N): N 119.439 119.439 119.782 -0.343 RESID 117 (N): HA 4.320 4.320 4.303 0.017 RESID 117 (N): C 177.334 177.334 177.436 -0.102 RESID 117 (N): CA 55.653 55.653 55.415 0.238 RESID 117 (N): CB 36.116 36.116 37.966 -1.850 RESID 117 (N): H 7.953 7.953 7.918 0.035 RESID 118 (L): N 125.510 125.510 121.035 4.475 RESID 118 (L): HA 4.244 4.244 4.031 0.213 RESID 118 (L): C 176.811 176.811 177.742 -0.931 RESID 118 (L): CA 57.769 57.769 57.941 -0.172 RESID 118 (L): CB 40.877 40.877 41.769 -0.892 RESID 118 (L): H 8.352 8.352 8.085 0.267 RESID 119 (D): N 120.222 120.222 119.479 0.743 RESID 119 (D): HA 4.125 4.125 4.189 -0.064 RESID 119 (D): C 178.310 178.310 177.968 0.342 RESID 119 (D): CA 57.940 57.940 57.541 0.399 RESID 119 (D): CB 41.848 41.848 40.820 1.028 RESID 119 (D): H 8.579 8.579 8.301 0.278 RESID 120 (H): N 117.587 117.587 119.003 -1.416 RESID 120 (H): HA 4.115 4.115 4.281 -0.166 RESID 120 (H): C 176.573 176.573 177.640 -1.067 RESID 120 (H): CA 60.844 60.844 59.778 1.066 RESID 120 (H): CB 29.010 29.010 29.511 -0.501 RESID 120 (H): H 8.170 8.170 7.861 0.309 RESID 121 (A): N 121.398 121.398 121.525 -0.127 RESID 121 (A): HA 3.994 3.994 4.113 -0.119 RESID 121 (A): C 178.239 178.239 179.268 -1.029 RESID 121 (A): CA 54.800 54.800 55.272 -0.471 RESID 121 (A): CB 17.844 17.844 18.256 -0.412 RESID 121 (A): H 8.168 8.168 8.382 -0.214 RESID 122 (A): N 117.609 117.609 121.014 -3.405 RESID 122 (A): HA 3.871 3.871 4.603 -0.732 RESID 122 (A): C 179.738 179.738 180.502 -0.764 RESID 122 (A): CA 54.459 54.459 55.227 -0.768 RESID 122 (A): CB 19.320 19.320 18.449 0.871 RESID 122 (A): H 7.822 7.822 8.364 -0.542 RESID 123 (K): N 122.148 122.148 118.713 3.435 RESID 123 (K): HA 3.811 3.811 4.171 -0.360 RESID 123 (K): C 178.828 178.828 178.058 0.770 RESID 123 (K): CA 59.565 59.565 58.918 0.647 RESID 123 (K): CB 32.068 32.068 32.615 -0.547 RESID 123 (K): H 8.062 8.062 8.072 -0.010 RESID 124 (I): N 108.686 108.686 118.076 -9.390 RESID 124 (I): HA 4.128 4.128 3.982 0.146 RESID 124 (I): C 174.838 174.838 174.614 0.224 RESID 124 (I): CA 61.063 61.063 60.571 0.492 RESID 124 (I): CB 37.200 37.200 38.198 -0.998 RESID 124 (I): H 7.457 7.457 7.751 -0.294 RESID 125 (K): N 120.011 120.011 117.358 2.653 RESID 125 (K): HA 4.294 4.294 2.622 1.672 RESID 125 (K): C 174.814 174.814 175.008 -0.194 RESID 125 (K): CA 55.940 55.940 56.876 -0.936 RESID 125 (K): CB 28.903 28.903 28.313 0.590 RESID 125 (K): H 7.121 7.121 7.414 -0.293 RESID 126 (S): N 111.274 111.274 115.836 -4.562 RESID 126 (S): HA 5.103 5.103 4.860 0.243 RESID 126 (S): C 173.482 173.482 173.818 -0.336 RESID 126 (S): CA 53.133 53.133 54.658 -1.525 RESID 126 (S): CB 63.518 63.518 64.238 -0.720 RESID 126 (S): H 7.274 7.274 8.132 -0.858 RESID 127 (P): HA 4.480 4.480 4.722 -0.242 RESID 127 (P): C 179.083 179.083 178.359 0.724 RESID 127 (P): CA 65.872 65.872 65.109 0.763 RESID 127 (P): CB 32.537 32.537 32.314 0.223 RESID 128 (T): N 109.654 109.654 113.455 -3.801 RESID 128 (T): HA 4.145 4.145 4.107 0.038 RESID 128 (T): C 178.503 178.503 176.843 1.660 RESID 128 (T): CA 65.146 65.146 66.579 -1.433 RESID 128 (T): CB 67.844 67.844 68.255 -0.411 RESID 128 (T): H 7.833 7.833 8.213 -0.380 RESID 129 (E): N 122.672 122.672 121.473 1.199 RESID 129 (E): HA 4.096 4.096 4.085 0.011 RESID 129 (E): C 178.122 178.122 178.751 -0.629 RESID 129 (E): CA 58.732 58.732 58.693 0.039 RESID 129 (E): CB 30.403 30.403 29.242 1.161 RESID 129 (E): H 8.077 8.077 7.710 0.367 RESID 130 (A): N 122.154 122.154 123.555 -1.401 RESID 130 (A): HA 4.060 4.060 4.179 -0.119 RESID 130 (A): C 179.145 179.145 179.654 -0.509 RESID 130 (A): CA 55.514 55.514 55.758 -0.244 RESID 130 (A): CB 18.188 18.188 18.508 -0.320 RESID 130 (A): H 8.733 8.733 8.352 0.381 RESID 131 (E): N 117.714 117.714 118.534 -0.820 RESID 131 (E): HA 4.073 4.073 4.263 -0.190 RESID 131 (E): C 179.714 179.714 179.089 0.625 RESID 131 (E): CA 60.181 60.181 59.821 0.360 RESID 131 (E): CB 29.454 29.454 29.414 0.040 RESID 131 (E): H 8.348 8.348 8.408 -0.060 RESID 132 (K): N 120.922 120.922 120.217 0.705 RESID 132 (K): HA 4.042 4.042 3.976 0.066 RESID 132 (K): C 180.047 180.047 179.373 0.674 RESID 132 (K): CA 59.034 59.034 59.573 -0.539 RESID 132 (K): CB 32.176 32.176 32.337 -0.161 RESID 132 (K): H 7.595 7.595 7.771 -0.176 RESID 133 (Y): N 116.687 116.687 118.140 -1.453 RESID 133 (Y): HA 4.475 4.475 4.366 0.109 RESID 133 (Y): C 179.167 179.167 178.868 0.299 RESID 133 (Y): CA 62.581 62.581 60.577 2.004 RESID 133 (Y): CB 36.957 36.957 38.107 -1.150 RESID 133 (Y): H 8.568 8.568 7.956 0.612 RESID 134 (Y): N 126.966 126.966 121.080 5.886 RESID 134 (Y): HA 4.180 4.180 4.205 -0.025 RESID 134 (Y): C 176.382 176.382 178.296 -1.914 RESID 134 (Y): CA 63.329 63.329 62.747 0.582 RESID 134 (Y): CB 38.054 38.054 37.896 0.158 RESID 134 (Y): H 9.591 9.591 8.739 0.852 RESID 135 (G): N 106.437 106.437 106.200 0.237 RESID 135 (G): C 177.239 177.239 176.199 1.040 RESID 135 (G): CA 47.426 47.426 47.243 0.183 RESID 135 (G): H 8.182 8.182 8.589 -0.407 RESID 136 (Q): N 119.338 119.338 121.283 -1.945 RESID 136 (Q): HA 4.150 4.150 4.037 0.113 RESID 136 (Q): C 177.682 177.682 178.907 -1.225 RESID 136 (Q): CA 59.093 59.093 59.153 -0.060 RESID 136 (Q): CB 28.789 28.789 28.860 -0.071 RESID 136 (Q): H 7.615 7.615 7.858 -0.243 RESID 137 (T): N 118.566 118.566 117.539 1.027 RESID 137 (T): HA 4.131 4.131 3.923 0.208 RESID 137 (T): C 177.307 177.307 176.263 1.044 RESID 137 (T): CA 68.317 68.317 67.365 0.952 RESID 137 (T): CB 67.191 67.191 68.701 -1.510 RESID 137 (T): H 8.053 8.053 8.291 -0.238 RESID 138 (V): N 121.457 121.457 121.968 -0.511 RESID 138 (V): HA 3.191 3.191 3.616 -0.425 RESID 138 (V): C 177.718 177.718 177.892 -0.174 RESID 138 (V): CA 67.231 67.231 66.898 0.333 RESID 138 (V): CB 31.430 31.430 30.802 0.628 RESID 138 (V): H 8.324 8.324 8.589 -0.265 RESID 139 (S): N 113.316 113.316 116.168 -2.852 RESID 139 (S): HA 4.189 4.189 4.052 0.137 RESID 139 (S): C 177.385 177.385 176.276 1.109 RESID 139 (S): CA 61.748 61.748 62.125 -0.377 RESID 139 (S): CB 62.475 62.475 62.849 -0.374 RESID 139 (S): H 7.481 7.481 8.009 -0.528 RESID 140 (N): N 119.386 119.386 120.748 -1.362 RESID 140 (N): HA 4.546 4.546 4.479 0.067 RESID 140 (N): C 178.003 178.003 177.550 0.453 RESID 140 (N): CA 55.941 55.941 56.272 -0.331 RESID 140 (N): CB 38.909 38.909 38.631 0.278 RESID 140 (N): H 8.467 8.467 7.983 0.484 RESID 141 (I): N 123.371 123.371 120.932 2.439 RESID 141 (I): HA 3.549 3.549 3.533 0.016 RESID 141 (I): C 177.242 177.242 177.574 -0.332 RESID 141 (I): CA 65.195 65.195 65.697 -0.502 RESID 141 (I): CB 36.316 36.316 37.773 -1.457 RESID 141 (I): H 9.189 9.189 8.498 0.691 RESID 142 (N): N 119.151 119.151 118.405 0.746 RESID 142 (N): HA 4.445 4.445 4.351 0.094 RESID 142 (N): C 178.762 178.762 177.634 1.128 RESID 142 (N): CA 56.454 56.454 56.612 -0.158 RESID 142 (N): CB 37.264 37.264 38.239 -0.975 RESID 142 (N): H 8.288 8.288 8.133 0.155 RESID 143 (E): N 119.853 119.853 119.816 0.037 RESID 143 (E): HA 4.145 4.145 4.055 0.090 RESID 143 (E): C 179.037 179.037 179.309 -0.272 RESID 143 (E): CA 59.643 59.643 59.498 0.145 RESID 143 (E): CB 29.635 29.635 29.553 0.082 RESID 143 (E): H 7.800 7.800 8.123 -0.323 RESID 144 (V): N 119.901 119.901 119.864 0.037 RESID 144 (V): HA 3.491 3.491 3.684 -0.193 RESID 144 (V): C 177.908 177.908 178.014 -0.106 RESID 144 (V): CA 66.941 66.941 66.285 0.656 RESID 144 (V): CB 31.571 31.571 31.616 -0.045 RESID 144 (V): H 7.919 7.919 8.113 -0.194 RESID 145 (L): N 118.426 118.426 120.327 -1.901 RESID 145 (L): HA 3.916 3.916 4.002 -0.086 RESID 145 (L): C 180.097 180.097 179.396 0.701 RESID 145 (L): CA 58.156 58.156 57.777 0.379 RESID 145 (L): CB 40.967 40.967 41.342 -0.375 RESID 145 (L): H 8.982 8.982 7.988 0.994 RESID 146 (A): N 119.677 119.677 121.594 -1.917 RESID 146 (A): HA 4.194 4.194 4.083 0.111 RESID 146 (A): C 179.476 179.476 178.596 0.880 RESID 146 (A): CA 54.735 54.735 55.033 -0.298 RESID 146 (A): CB 17.929 17.929 18.500 -0.570 RESID 146 (A): H 7.513 7.513 8.033 -0.520 RESID 147 (K): N 116.071 116.071 114.863 1.208 RESID 147 (K): HA 4.381 4.381 4.237 0.144 RESID 147 (K): C 177.596 177.596 176.921 0.675 RESID 147 (K): CA 55.357 55.357 57.104 -1.747 RESID 147 (K): CB 32.716 32.716 32.373 0.343 RESID 147 (K): H 7.600 7.600 7.479 0.121 RESID 148 (L): N 119.200 119.200 119.145 0.055 RESID 148 (L): HA 4.197 4.197 4.256 -0.059 RESID 148 (L): C 177.001 177.001 177.755 -0.754 RESID 148 (L): CA 55.952 55.952 54.672 1.280 RESID 148 (L): CB 42.332 42.332 42.219 0.113 RESID 148 (L): H 7.664 7.664 7.310 0.354 N HA C CA CB H RESID 3 (R): 4.055 -0.170 0.525 0.399 1.408 0.633 RESID 4 (P): ----- -0.099 0.734 -0.187 -0.878 ----- RESID 5 (I): 2.167 -0.200 1.546 0.729 -3.038 0.408 RESID 6 (V): -1.403 -0.244 0.902 -0.143 0.067 -0.125 RESID 7 (V): -1.138 -0.222 -0.039 0.062 -0.979 0.010 RESID 8 (G): 4.448 ----- -1.862 -1.074 ----- 0.295 RESID 9 (P): ----- ----- -0.867 -0.626 -0.147 ----- RESID 10 (P): ----- ----- -1.469 -0.431 -0.799 ----- RESID 11 (P): ----- ----- -1.010 -0.458 -0.194 ----- RESID 12 (P): ----- -0.036 -0.121 0.395 -0.946 ----- RESID 13 (L): 1.407 0.023 0.454 0.254 0.007 -0.005 RESID 14 (S): -0.137 -0.001 -0.258 -1.097 -0.361 -0.073 RESID 15 (G): 0.989 ----- 1.428 0.673 ----- -0.034 RESID 16 (G): 2.490 ----- 0.351 -0.184 ----- 0.625 RESID 17 (L): 2.583 0.438 0.436 -1.175 1.365 -0.151 RESID 18 (P): ----- -0.054 0.658 0.270 -0.637 ----- RESID 19 (G): -1.096 ----- 1.424 -0.143 ----- 0.483 RESID 20 (T): 0.240 -0.124 0.398 0.917 0.565 -0.791 RESID 21 (E): 2.439 0.403 1.132 -0.226 1.223 -0.035 RESID 22 (N): 2.618 0.064 0.132 -1.004 -0.409 0.289 RESID 23 (S): 1.119 -0.259 0.977 0.858 0.170 -0.084 RESID 24 (D): 0.194 -0.047 0.400 1.016 0.464 0.464 RESID 25 (Q): 0.912 -0.059 0.165 0.862 -0.209 -0.073 RESID 26 (A): 0.672 0.037 0.733 -0.628 -0.543 -0.045 RESID 27 (R): -1.905 -0.128 1.304 0.352 -0.362 -0.299 RESID 28 (D): 2.191 -0.137 1.184 0.752 -0.677 0.543 RESID 29 (G): 0.233 ----- 1.713 0.559 ----- -0.096 RESID 30 (T): -0.934 -0.412 0.699 0.714 -1.372 -0.127 RESID 31 (L): 0.973 0.048 -0.259 -0.206 -0.093 -0.146 RESID 32 (P): ----- -0.041 0.359 0.953 -0.618 ----- RESID 33 (Y): 5.281 -0.093 -1.437 1.468 -0.057 0.346 RESID 34 (T): -0.382 0.229 -0.435 -1.631 2.689 -1.028 RESID 35 (K): -2.559 0.011 ----- -1.735 -0.558 0.188 RESID 36 (D): ----- -0.099 1.132 1.108 2.264 -1.069 RESID 37 (R): -0.797 -0.195 -0.040 1.188 0.468 1.163 RESID 38 (F): 2.617 -0.171 2.044 2.199 1.229 0.167 RESID 39 (Y): 0.884 -0.069 2.482 -1.710 1.525 -0.029 RESID 40 (L): -0.996 -0.081 ----- 0.916 -2.157 0.605 RESID 41 (Q): ----- ----- 0.092 0.996 -0.943 ----- RESID 42 (P): ----- 0.163 0.263 0.627 -0.049 ----- RESID 43 (L): 0.023 0.246 -1.346 -2.817 3.965 -0.019 RESID 44 (P): ----- ----- -0.726 0.498 -1.478 ----- RESID 45 (P): ----- -0.345 -0.035 1.978 0.405 ----- RESID 46 (T): 2.609 -0.138 -0.013 1.300 -0.502 0.647 RESID 47 (E): 1.025 -0.213 1.437 1.539 1.174 -0.462 RESID 48 (A): 3.638 -0.018 0.528 0.718 -0.124 1.531 RESID 49 (A): -1.770 -0.168 -0.959 0.259 -0.561 0.128 RESID 50 (Q): -3.315 -0.005 -0.180 -0.846 -0.998 -0.765 RESID 51 (R): 2.532 0.071 0.129 1.267 -0.557 0.426 RESID 52 (A): 0.458 0.132 0.529 -0.873 -0.871 0.275 RESID 53 (K): -3.134 -0.214 1.364 0.502 -0.230 -0.359 RESID 54 (V): 2.433 -0.049 1.432 1.040 -0.825 -0.112 RESID 55 (S): 2.156 -0.092 -0.408 0.321 -0.683 0.223 RESID 56 (A): -1.330 -0.331 -0.211 0.498 -0.683 0.687 RESID 57 (S): -0.993 0.154 0.637 0.067 0.192 0.408 RESID 58 (E): 0.660 0.054 1.994 0.008 3.131 0.293 RESID 59 (I): 3.214 -0.131 -1.068 1.378 -1.459 0.652 RESID 60 (L): -2.602 0.132 1.700 -0.198 -0.526 0.193 RESID 61 (N): -1.196 0.335 -0.593 -1.697 0.294 -0.193 RESID 62 (V): -6.474 0.635 -0.364 -1.332 1.357 0.454 RESID 63 (K): 1.602 0.356 -1.442 -0.107 -0.168 -0.495 RESID 64 (Q): -2.984 0.101 -0.883 -0.105 -1.044 -0.046 RESID 65 (F): -3.996 0.182 1.315 -1.810 0.043 -1.292 RESID 66 (I): 1.706 0.259 -2.802 1.700 1.327 -0.369 RESID 67 (D): -6.859 -0.114 -0.879 0.617 -1.278 -0.551 RESID 68 (R): -4.256 0.179 -1.640 -1.302 0.731 -0.338 RESID 69 (K): 3.968 1.571 -0.849 0.247 -0.805 -0.116 RESID 70 (A): 1.617 0.314 -0.364 -2.006 -0.023 0.547 RESID 71 (W): -3.246 -0.069 -1.489 0.412 0.159 -0.457 RESID 72 (P): ----- ----- 2.609 1.391 -1.296 ----- RESID 74 (L): ----- 0.001 ----- -3.794 1.126 -0.831 RESID 75 (Q): -3.862 0.023 -0.464 3.840 ----- -0.465 RESID 76 (N): 3.919 -0.103 2.781 3.153 -2.277 0.119 RESID 77 (D): 0.649 0.094 -0.180 1.163 1.017 0.888 RESID 78 (L): -1.918 -0.058 -0.498 0.320 1.301 0.579 RESID 79 (R): -2.791 -0.032 0.908 0.258 0.232 0.522 RESID 80 (L): -1.307 -0.032 -0.319 -0.426 0.984 -0.641 RESID 81 (R): -3.259 -0.141 0.829 -0.515 0.256 0.209 RESID 82 (A): -2.549 0.020 0.032 0.420 0.636 0.909 RESID 83 (S): -0.813 0.577 3.891 -0.029 -0.259 -0.105 RESID 84 (Y): -9.883 -0.941 -1.919 -2.503 3.415 -1.103 RESID 85 (L): 0.833 -0.217 -0.984 1.509 -0.072 -0.513 RESID 86 (R): -4.161 -0.217 -0.460 0.387 0.332 0.140 RESID 87 (Y): -1.788 0.134 -0.911 -3.129 1.431 0.418 RESID 88 (D): 0.392 0.209 -0.435 0.231 1.540 0.183 RESID 89 (L): -2.362 -0.003 -0.508 1.010 0.877 -0.098 RESID 90 (K): -2.644 -0.135 0.523 0.937 -0.202 -0.188 RESID 91 (T): 0.470 -0.287 2.316 0.057 -0.352 -0.187 RESID 92 (V): -4.106 -0.492 0.352 0.918 0.375 -0.059 RESID 93 (I): 3.153 -0.492 0.969 2.847 1.472 0.585 RESID 94 (S): -4.272 -0.127 -0.766 0.494 -0.268 0.208 RESID 95 (A): -1.333 0.184 0.603 -0.853 0.786 -0.370 RESID 96 (K): 2.221 -0.927 0.329 0.653 -2.151 0.035 RESID 97 (P): ----- 0.045 -0.105 -0.512 -0.697 ----- RESID 98 (K): -1.597 -0.158 -0.156 1.907 0.882 0.065 RESID 99 (D): -1.062 0.089 -0.630 -0.256 -0.859 0.772 RESID 100 (E): 1.383 0.228 -0.520 -0.899 2.294 -0.780 RESID 101 (K): 1.140 -0.330 0.238 3.952 0.720 0.684 RESID 102 (K): -1.668 0.116 0.954 0.614 0.574 0.187 RESID 103 (S): -2.042 0.113 1.123 0.136 -0.418 0.272 RESID 104 (L): -0.479 0.264 1.292 0.591 0.274 0.318 RESID 105 (Q): 3.309 0.099 0.353 0.465 -0.251 1.138 RESID 106 (E): 0.181 0.035 0.581 0.701 0.375 0.084 RESID 107 (L): -0.084 0.137 0.526 -0.077 0.921 0.477 RESID 108 (T): -1.134 0.716 -0.574 0.503 -1.021 0.219 RESID 109 (S): 1.176 -0.127 1.651 -0.409 -0.714 0.104 RESID 110 (K): -0.488 0.118 0.548 0.576 -0.025 -0.225 RESID 111 (L): 0.151 0.115 -0.449 -0.058 -0.718 -0.146 RESID 112 (F): 0.296 0.008 -0.223 3.203 -0.408 1.357 RESID 113 (S): 1.244 0.307 -0.101 0.373 -0.747 -0.127 RESID 114 (S): 1.270 0.165 -0.279 1.123 0.298 0.102 RESID 115 (I): 1.189 0.009 2.106 0.549 -0.174 0.164 RESID 116 (D): 0.581 0.096 0.989 -0.138 -1.179 -0.084 RESID 117 (N): -0.343 0.017 -0.102 0.238 -1.850 0.035 RESID 118 (L): 4.475 0.213 -0.931 -0.172 -0.892 0.267 RESID 119 (D): 0.743 -0.064 0.342 0.399 1.028 0.278 RESID 120 (H): -1.416 -0.166 -1.067 1.066 -0.501 0.309 RESID 121 (A): -0.127 -0.119 -1.029 -0.471 -0.412 -0.214 RESID 122 (A): -3.405 -0.732 -0.764 -0.768 0.871 -0.542 RESID 123 (K): 3.435 -0.360 0.770 0.647 -0.547 -0.010 RESID 124 (I): -9.390 0.146 0.224 0.492 -0.998 -0.294 RESID 125 (K): 2.653 1.672 -0.194 -0.936 0.590 -0.293 RESID 126 (S): -4.562 0.243 -0.336 -1.525 -0.720 -0.858 RESID 127 (P): ----- -0.242 0.724 0.763 0.223 ----- RESID 128 (T): -3.801 0.038 1.660 -1.433 -0.411 -0.380 RESID 129 (E): 1.199 0.011 -0.629 0.039 1.161 0.367 RESID 130 (A): -1.401 -0.119 -0.509 -0.244 -0.320 0.381 RESID 131 (E): -0.820 -0.190 0.625 0.360 0.040 -0.060 RESID 132 (K): 0.705 0.066 0.674 -0.539 -0.161 -0.176 RESID 133 (Y): -1.453 0.109 0.299 2.004 -1.150 0.612 RESID 134 (Y): 5.886 -0.025 -1.914 0.582 0.158 0.852 RESID 135 (G): 0.237 ----- 1.040 0.183 ----- -0.407 RESID 136 (Q): -1.945 0.113 -1.225 -0.060 -0.071 -0.243 RESID 137 (T): 1.027 0.208 1.044 0.952 -1.510 -0.238 RESID 138 (V): -0.511 -0.425 -0.174 0.333 0.628 -0.265 RESID 139 (S): -2.852 0.137 1.109 -0.377 -0.374 -0.528 RESID 140 (N): -1.362 0.067 0.453 -0.331 0.278 0.484 RESID 141 (I): 2.439 0.016 -0.332 -0.502 -1.457 0.691 RESID 142 (N): 0.746 0.094 1.128 -0.158 -0.975 0.155 RESID 143 (E): 0.037 0.090 -0.272 0.145 0.082 -0.323 RESID 144 (V): 0.037 -0.193 -0.106 0.656 -0.045 -0.194 RESID 145 (L): -1.901 -0.086 0.701 0.379 -0.375 0.994 RESID 146 (A): -1.917 0.111 0.880 -0.298 -0.570 -0.520 RESID 147 (K): 1.208 0.144 0.675 -1.747 0.343 0.121 RESID 148 (L): 0.055 -0.059 -0.754 1.280 0.113 0.354 DATA CS_STAT_INFO N RMS: 2.653 ppm Count: 130 Average Difference: 0.223 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 146 Average Difference: -0.014 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.061 ppm Count: 143 Average Difference: -0.195 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 146 Average Difference: -0.187 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.064 ppm Count: 139 Average Difference: 0.016 +/- 1.068 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 132 Average Difference: -0.062 +/- 0.495 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 127.191 -0.874 RESID 2 (A): HA 4.294 4.294 4.950 -0.656 RESID 2 (A): C 177.285 177.285 175.387 1.898 RESID 2 (A): CA 52.361 52.361 51.750 0.611 RESID 2 (A): CB 19.135 19.135 21.191 -2.056 RESID 2 (A): H 8.532 8.532 8.700 -0.168 RESID 3 (R): N 122.153 122.153 120.652 1.501 RESID 3 (R): HA 4.549 4.549 4.676 -0.127 RESID 3 (R): C 174.172 174.172 173.716 0.456 RESID 3 (R): CA 53.157 53.157 54.182 -1.025 RESID 3 (R): CB 33.689 33.689 31.332 2.357 RESID 3 (R): H 8.365 8.365 8.564 -0.199 RESID 4 (P): HA 4.421 4.421 4.591 -0.170 RESID 4 (P): C 176.611 176.611 175.585 1.026 RESID 4 (P): CA 62.896 62.896 63.808 -0.912 RESID 4 (P): CB 31.678 31.678 30.220 1.458 RESID 5 (I): N 121.708 121.708 118.042 3.666 RESID 5 (I): HA 4.132 4.132 4.437 -0.305 RESID 5 (I): C 176.192 176.192 175.482 0.710 RESID 5 (I): CA 61.082 61.082 61.497 -0.415 RESID 5 (I): CB 38.567 38.567 40.004 -1.437 RESID 5 (I): H 8.299 8.299 8.162 0.137 RESID 6 (V): N 125.784 125.784 117.905 7.879 RESID 6 (V): HA 4.143 4.143 4.295 -0.152 RESID 6 (V): C 175.804 175.804 175.415 0.389 RESID 6 (V): CA 62.102 62.102 63.263 -1.161 RESID 6 (V): CB 32.651 32.651 34.725 -2.074 RESID 6 (V): H 8.276 8.276 7.645 0.631 RESID 7 (V): N 125.834 125.834 122.050 3.784 RESID 7 (V): HA 4.139 4.139 4.310 -0.171 RESID 7 (V): C 176.092 176.092 174.284 1.808 RESID 7 (V): CA 62.148 62.148 61.894 0.254 RESID 7 (V): CB 32.425 32.425 32.972 -0.547 RESID 7 (V): H 8.373 8.373 7.586 0.787 RESID 8 (G): N 113.433 113.433 113.641 -0.208 RESID 8 (G): C 170.954 170.954 171.947 -0.993 RESID 8 (G): CA 44.175 44.175 44.056 0.119 RESID 8 (G): H 8.329 8.329 8.343 -0.014 RESID 9 (P): C 174.457 174.457 175.876 -1.419 RESID 9 (P): CA 61.279 61.279 61.209 0.070 RESID 9 (P): CB 30.772 30.772 31.322 -0.550 RESID 10 (P): C 174.298 174.298 175.727 -1.429 RESID 10 (P): CA 61.352 61.352 61.511 -0.159 RESID 10 (P): CB 30.301 30.301 31.177 -0.876 RESID 11 (P): C 174.799 174.799 176.564 -1.765 RESID 11 (P): CA 61.382 61.382 61.509 -0.127 RESID 11 (P): CB 30.856 30.856 30.879 -0.023 RESID 12 (P): HA 4.420 4.420 4.395 0.025 RESID 12 (P): C 177.050 177.050 176.989 0.061 RESID 12 (P): CA 62.755 62.755 64.359 -1.603 RESID 12 (P): CB 31.867 31.867 31.747 0.120 RESID 13 (L): N 122.277 122.277 117.931 4.346 RESID 13 (L): HA 4.318 4.318 4.274 0.044 RESID 13 (L): C 177.667 177.667 176.012 1.655 RESID 13 (L): CA 55.337 55.337 54.560 0.777 RESID 13 (L): CB 42.132 42.132 41.632 0.500 RESID 13 (L): H 8.390 8.390 7.585 0.805 RESID 14 (S): N 116.217 116.217 113.048 3.169 RESID 14 (S): HA 4.429 4.429 4.228 0.201 RESID 14 (S): C 175.007 175.007 174.063 0.944 RESID 14 (S): CA 58.305 58.305 59.217 -0.912 RESID 14 (S): CB 63.438 63.438 63.274 0.164 RESID 14 (S): H 8.314 8.314 7.605 0.709 RESID 15 (G): N 110.768 110.768 108.271 2.497 RESID 15 (G): C 174.457 174.457 172.622 1.835 RESID 15 (G): CA 45.504 45.504 45.276 0.228 RESID 15 (G): H 8.436 8.436 8.930 -0.494 RESID 16 (G): N 108.501 108.501 107.167 1.334 RESID 16 (G): C 173.717 173.717 173.496 0.221 RESID 16 (G): CA 44.746 44.746 44.932 -0.186 RESID 16 (G): H 8.237 8.237 8.145 0.092 RESID 17 (L): N 122.717 122.717 122.413 0.304 RESID 17 (L): HA 4.572 4.572 4.680 -0.108 RESID 17 (L): C 175.465 175.465 176.594 -1.129 RESID 17 (L): CA 53.334 53.334 53.386 -0.052 RESID 17 (L): CB 41.527 41.527 41.353 0.174 RESID 17 (L): H 8.180 8.180 8.386 -0.206 RESID 18 (P): HA 4.425 4.425 4.575 -0.150 RESID 18 (P): C 177.505 177.505 177.054 0.451 RESID 18 (P): CA 63.535 63.535 62.356 1.179 RESID 18 (P): CB 31.827 31.827 32.524 -0.697 RESID 19 (G): N 109.845 109.845 106.110 3.735 RESID 19 (G): C 174.710 174.710 174.084 0.626 RESID 19 (G): CA 45.378 45.378 44.969 0.409 RESID 19 (G): H 8.614 8.614 8.663 -0.049 RESID 20 (T): N 112.697 112.697 112.485 0.212 RESID 20 (T): HA 4.362 4.362 4.466 -0.104 RESID 20 (T): C 174.913 174.913 175.007 -0.094 RESID 20 (T): CA 61.852 61.852 59.900 1.952 RESID 20 (T): CB 69.803 69.803 70.523 -0.720 RESID 20 (T): H 8.011 8.011 7.315 0.696 RESID 21 (E): N 123.233 123.233 126.702 -3.469 RESID 21 (E): HA 4.282 4.282 4.180 0.102 RESID 21 (E): C 176.296 176.296 176.490 -0.194 RESID 21 (E): CA 56.965 56.965 58.264 -1.299 RESID 21 (E): CB 29.941 29.941 29.851 0.090 RESID 21 (E): H 8.735 8.735 8.920 -0.185 RESID 22 (N): N 119.605 119.605 117.339 2.266 RESID 22 (N): HA 4.735 4.735 4.877 -0.142 RESID 22 (N): C 175.406 175.406 174.151 1.255 RESID 22 (N): CA 53.283 53.283 52.457 0.826 RESID 22 (N): CB 38.855 38.855 38.899 -0.044 RESID 22 (N): H 8.511 8.511 7.709 0.802 RESID 23 (S): N 116.810 116.810 116.176 0.634 RESID 23 (S): HA 4.411 4.411 4.366 0.045 RESID 23 (S): C 174.597 174.597 174.682 -0.085 RESID 23 (S): CA 58.700 58.700 58.963 -0.263 RESID 23 (S): CB 63.811 63.811 62.873 0.938 RESID 23 (S): H 8.335 8.335 7.834 0.501 RESID 24 (D): N 122.299 122.299 123.272 -0.973 RESID 24 (D): HA 4.574 4.574 4.362 0.212 RESID 24 (D): C 176.498 176.498 176.417 0.081 RESID 24 (D): CA 54.905 54.905 56.161 -1.256 RESID 24 (D): CB 40.902 40.902 41.033 -0.131 RESID 24 (D): H 8.456 8.456 8.392 0.064 RESID 25 (Q): N 120.032 120.032 119.269 0.763 RESID 25 (Q): HA 4.237 4.237 4.477 -0.240 RESID 25 (Q): C 176.011 176.011 174.781 1.230 RESID 25 (Q): CA 56.173 56.173 55.075 1.098 RESID 25 (Q): CB 29.127 29.127 31.130 -2.002 RESID 25 (Q): H 8.188 8.188 7.814 0.374 RESID 26 (A): N 124.260 124.260 124.528 -0.268 RESID 26 (A): HA 4.266 4.266 4.230 0.036 RESID 26 (A): C 178.001 178.001 177.343 0.658 RESID 26 (A): CA 52.623 52.623 52.880 -0.257 RESID 26 (A): CB 18.752 18.752 18.840 -0.088 RESID 26 (A): H 8.242 8.242 8.421 -0.179 RESID 27 (R): N 120.165 120.165 122.903 -2.738 RESID 27 (R): HA 4.293 4.293 3.968 0.325 RESID 27 (R): C 176.263 176.263 175.140 1.123 RESID 27 (R): CA 56.166 56.166 57.167 -1.001 RESID 27 (R): CB 30.610 30.610 28.773 1.837 RESID 27 (R): H 8.206 8.206 8.783 -0.577 RESID 28 (D): N 120.786 120.786 119.651 1.135 RESID 28 (D): HA 4.578 4.578 4.799 -0.221 RESID 28 (D): C 176.867 176.867 176.168 0.699 RESID 28 (D): CA 54.304 54.304 53.482 0.822 RESID 28 (D): CB 40.980 40.980 42.804 -1.824 RESID 28 (D): H 8.318 8.318 7.535 0.783 RESID 29 (G): N 109.645 109.645 106.765 2.880 RESID 29 (G): C 174.550 174.550 174.648 -0.098 RESID 29 (G): CA 45.371 45.371 45.010 0.361 RESID 29 (G): H 8.381 8.381 8.666 -0.285 RESID 30 (T): N 113.478 113.478 118.168 -4.690 RESID 30 (T): HA 4.279 4.279 4.359 -0.080 RESID 30 (T): C 174.550 174.550 174.764 -0.214 RESID 30 (T): CA 62.197 62.197 63.124 -0.927 RESID 30 (T): CB 69.834 69.834 69.225 0.609 RESID 30 (T): H 8.118 8.118 7.867 0.251 RESID 31 (L): N 125.438 125.438 126.804 -1.366 RESID 31 (L): HA 4.605 4.605 4.891 -0.286 RESID 31 (L): C 175.354 175.354 175.038 0.316 RESID 31 (L): CA 52.903 52.903 52.033 0.870 RESID 31 (L): CB 41.753 41.753 41.731 0.022 RESID 31 (L): H 8.164 8.164 8.336 -0.172 RESID 32 (P): HA 4.355 4.355 4.603 -0.248 RESID 32 (P): C 176.448 176.448 177.303 -0.855 RESID 32 (P): CA 63.183 63.183 62.126 1.057 RESID 32 (P): CB 31.672 31.672 32.791 -1.119 RESID 33 (Y): N 119.769 119.769 117.130 2.639 RESID 33 (Y): HA 4.558 4.558 4.353 0.205 RESID 33 (Y): C 175.914 175.914 174.824 1.090 RESID 33 (Y): CA 57.839 57.839 58.285 -0.446 RESID 33 (Y): CB 38.335 38.335 38.220 0.115 RESID 33 (Y): H 8.099 8.099 8.778 -0.679 RESID 34 (T): N 115.311 115.311 110.366 4.945 RESID 34 (T): HA 4.258 4.258 4.023 0.235 RESID 34 (T): C 174.362 174.362 172.582 1.780 RESID 34 (T): CA 61.462 61.462 60.142 1.320 RESID 34 (T): CB 70.050 70.050 69.632 0.418 RESID 34 (T): H 7.839 7.839 7.066 0.773 RESID 35 (K): N 122.839 122.839 123.562 -0.723 RESID 35 (K): HA 4.192 4.192 4.380 -0.188 RESID 35 (K): CA 56.453 56.453 57.099 -0.646 RESID 35 (K): CB 32.750 32.750 32.675 0.075 RESID 35 (K): H 8.205 8.205 7.939 0.266 RESID 36 (D): HA 4.455 4.455 4.992 -0.537 RESID 36 (D): C 178.037 178.037 177.202 0.835 RESID 36 (D): CA 57.893 57.893 54.489 3.404 RESID 36 (D): CB 42.373 42.373 40.750 1.623 RESID 36 (D): H 7.999 7.999 8.476 -0.477 RESID 37 (R): N 118.703 118.703 121.615 -2.912 RESID 37 (R): HA 3.801 3.801 3.887 -0.086 RESID 37 (R): C 178.008 178.008 177.759 0.249 RESID 37 (R): CA 60.013 60.013 59.118 0.895 RESID 37 (R): CB 30.442 30.442 29.611 0.831 RESID 37 (R): H 8.917 8.917 8.037 0.880 RESID 38 (F): N 117.884 117.884 113.806 4.078 RESID 38 (F): HA 4.103 4.103 4.342 -0.239 RESID 38 (F): C 178.384 178.384 176.465 1.919 RESID 38 (F): CA 61.864 61.864 58.696 3.168 RESID 38 (F): CB 39.203 39.203 37.806 1.397 RESID 38 (F): H 7.572 7.572 7.805 -0.233 RESID 39 (Y): N 117.866 117.866 116.439 1.427 RESID 39 (Y): HA 4.490 4.490 4.565 -0.075 RESID 39 (Y): C 179.544 179.544 176.906 2.638 RESID 39 (Y): CA 57.673 57.673 59.051 -1.378 RESID 39 (Y): CB 40.834 40.834 38.596 2.238 RESID 39 (Y): H 7.776 7.776 7.497 0.279 RESID 40 (L): N 119.124 119.124 120.457 -1.333 RESID 40 (L): HA 4.078 4.078 4.287 -0.209 RESID 40 (L): CA 58.104 58.104 57.044 1.060 RESID 40 (L): CB 40.334 40.334 42.747 -2.413 RESID 40 (L): H 8.987 8.987 7.976 1.011 RESID 41 (Q): C 173.826 173.826 173.669 0.157 RESID 41 (Q): CA 53.329 53.329 52.661 0.668 RESID 41 (Q): CB 29.121 29.121 30.798 -1.677 RESID 42 (P): HA 4.591 4.591 4.505 0.086 RESID 42 (P): C 176.576 176.576 175.817 0.759 RESID 42 (P): CA 63.414 63.414 62.768 0.646 RESID 42 (P): CB 32.219 32.219 32.654 -0.435 RESID 43 (L): N 123.140 123.140 116.071 7.069 RESID 43 (L): HA 4.950 4.950 5.074 -0.124 RESID 43 (L): C 174.668 174.668 176.258 -1.590 RESID 43 (L): CA 51.693 51.693 51.710 -0.017 RESID 43 (L): CB 44.496 44.496 41.115 3.381 RESID 43 (L): H 8.436 8.436 8.122 0.314 RESID 44 (P): C 175.261 175.261 176.476 -1.215 RESID 44 (P): CA 61.348 61.348 61.360 -0.012 RESID 44 (P): CB 30.811 30.811 30.961 -0.150 RESID 45 (P): HA 3.991 3.991 4.364 -0.373 RESID 45 (P): C 178.342 178.342 178.287 0.055 RESID 45 (P): CA 66.710 66.710 65.295 1.415 RESID 45 (P): CB 32.245 32.245 31.691 0.554 RESID 46 (T): N 113.415 113.415 111.962 1.453 RESID 46 (T): HA 3.987 3.987 4.095 -0.108 RESID 46 (T): C 176.671 176.671 176.761 -0.090 RESID 46 (T): CA 66.476 66.476 65.751 0.725 RESID 46 (T): CB 67.881 67.881 68.195 -0.314 RESID 46 (T): H 8.726 8.726 8.078 0.648 RESID 47 (E): N 122.656 122.656 121.434 1.222 RESID 47 (E): HA 4.151 4.151 4.122 0.029 RESID 47 (E): C 179.288 179.288 178.485 0.803 RESID 47 (E): CA 59.399 59.399 58.829 0.570 RESID 47 (E): CB 30.240 30.240 29.370 0.869 RESID 47 (E): H 7.788 7.788 7.849 -0.061 RESID 48 (A): N 125.745 125.745 121.347 4.398 RESID 48 (A): HA 3.988 3.988 4.193 -0.205 RESID 48 (A): C 179.169 179.169 178.943 0.226 RESID 48 (A): CA 55.177 55.177 55.006 0.171 RESID 48 (A): CB 18.095 18.095 18.339 -0.244 RESID 48 (A): H 9.216 9.216 8.031 1.185 RESID 49 (A): N 118.860 118.860 120.400 -1.540 RESID 49 (A): HA 3.861 3.861 4.026 -0.165 RESID 49 (A): C 178.795 178.795 180.032 -1.237 RESID 49 (A): CA 55.351 55.351 55.119 0.232 RESID 49 (A): CB 17.829 17.829 18.306 -0.477 RESID 49 (A): H 7.876 7.876 7.684 0.192 RESID 50 (Q): N 114.588 114.588 117.447 -2.859 RESID 50 (Q): HA 4.083 4.083 4.103 -0.020 RESID 50 (Q): C 178.779 178.779 178.752 0.027 RESID 50 (Q): CA 58.164 58.164 58.666 -0.502 RESID 50 (Q): CB 27.727 27.727 28.837 -1.110 RESID 50 (Q): H 7.077 7.077 7.747 -0.670 RESID 51 (R): N 122.658 122.658 120.460 2.198 RESID 51 (R): HA 4.130 4.130 4.078 0.052 RESID 51 (R): C 178.701 178.701 178.674 0.027 RESID 51 (R): CA 60.411 60.411 59.498 0.913 RESID 51 (R): CB 29.239 29.239 30.355 -1.116 RESID 51 (R): H 8.050 8.050 8.677 -0.627 RESID 52 (A): N 122.617 122.617 122.134 0.483 RESID 52 (A): HA 4.198 4.198 4.101 0.097 RESID 52 (A): C 179.455 179.455 178.640 0.815 RESID 52 (A): CA 54.248 54.248 55.383 -1.135 RESID 52 (A): CB 17.359 17.359 18.243 -0.884 RESID 52 (A): H 8.776 8.776 8.670 0.106 RESID 53 (K): N 115.660 115.660 119.450 -3.790 RESID 53 (K): HA 3.809 3.809 3.962 -0.153 RESID 53 (K): C 179.741 179.741 178.805 0.936 RESID 53 (K): CA 60.418 60.418 59.502 0.916 RESID 53 (K): CB 32.119 32.119 32.347 -0.228 RESID 53 (K): H 7.559 7.559 7.607 -0.048 RESID 54 (V): N 121.965 121.965 119.195 2.770 RESID 54 (V): HA 3.742 3.742 3.568 0.174 RESID 54 (V): C 179.383 179.383 177.753 1.630 RESID 54 (V): CA 66.732 66.732 65.442 1.290 RESID 54 (V): CB 31.122 31.122 31.379 -0.257 RESID 54 (V): H 7.532 7.532 7.776 -0.244 RESID 55 (S): N 118.423 118.423 116.002 2.421 RESID 55 (S): HA 4.189 4.189 4.007 0.182 RESID 55 (S): C 176.311 176.311 176.074 0.237 RESID 55 (S): CA 62.031 62.031 61.885 0.146 RESID 55 (S): CB 62.481 62.481 62.723 -0.242 RESID 55 (S): H 8.796 8.796 8.004 0.792 RESID 56 (A): N 121.540 121.540 123.204 -1.664 RESID 56 (A): HA 3.988 3.988 4.304 -0.316 RESID 56 (A): C 178.860 178.860 179.318 -0.458 RESID 56 (A): CA 55.387 55.387 54.795 0.592 RESID 56 (A): CB 17.976 17.976 18.222 -0.246 RESID 56 (A): H 8.946 8.946 8.086 0.860 RESID 57 (S): N 113.374 113.374 113.958 -0.584 RESID 57 (S): HA 4.383 4.383 4.227 0.156 RESID 57 (S): C 177.322 177.322 176.702 0.620 RESID 57 (S): CA 62.036 62.036 61.235 0.801 RESID 57 (S): CB 62.812 62.812 62.776 0.036 RESID 57 (S): H 7.914 7.914 7.568 0.346 RESID 58 (E): N 121.798 121.798 120.695 1.103 RESID 58 (E): HA 4.157 4.157 4.080 0.077 RESID 58 (E): C 180.669 180.669 179.078 1.591 RESID 58 (E): CA 59.268 59.268 59.276 -0.008 RESID 58 (E): CB 32.639 32.639 29.343 3.296 RESID 58 (E): H 8.141 8.141 7.855 0.286 RESID 59 (I): N 122.257 122.257 118.899 3.358 RESID 59 (I): HA 3.788 3.788 3.859 -0.071 RESID 59 (I): C 177.566 177.566 178.417 -0.851 RESID 59 (I): CA 65.564 65.564 64.551 1.013 RESID 59 (I): CB 36.539 36.539 37.774 -1.235 RESID 59 (I): H 8.048 8.048 7.217 0.831 RESID 60 (L): N 117.387 117.387 120.039 -2.652 RESID 60 (L): HA 4.182 4.182 4.030 0.152 RESID 60 (L): C 180.571 180.571 178.976 1.595 RESID 60 (L): CA 57.879 57.879 57.898 -0.019 RESID 60 (L): CB 40.654 40.654 41.279 -0.625 RESID 60 (L): H 7.680 7.680 7.377 0.303 RESID 61 (N): N 115.815 115.815 117.372 -1.557 RESID 61 (N): HA 4.878 4.878 4.530 0.348 RESID 61 (N): C 176.499 176.499 177.282 -0.783 RESID 61 (N): CA 54.041 54.041 55.556 -1.515 RESID 61 (N): CB 38.248 38.248 38.523 -0.275 RESID 61 (N): H 7.649 7.649 7.764 -0.115 RESID 62 (V): N 113.212 113.212 119.962 -6.750 RESID 62 (V): HA 4.478 4.478 3.784 0.694 RESID 62 (V): C 177.001 177.001 177.091 -0.090 RESID 62 (V): CA 63.379 63.379 64.607 -1.228 RESID 62 (V): CB 31.839 31.839 31.239 0.600 RESID 62 (V): H 8.077 8.077 7.567 0.510 RESID 63 (K): N 122.802 122.802 121.181 1.621 RESID 63 (K): HA 3.284 3.284 2.954 0.330 RESID 63 (K): C 177.215 177.215 178.380 -1.165 RESID 63 (K): CA 58.637 58.637 58.749 -0.112 RESID 63 (K): CB 31.376 31.376 31.509 -0.133 RESID 63 (K): H 7.065 7.065 7.541 -0.476 RESID 64 (Q): N 115.109 115.109 117.947 -2.838 RESID 64 (Q): HA 4.067 4.067 4.193 -0.126 RESID 64 (Q): C 177.275 177.275 178.352 -1.077 RESID 64 (Q): CA 58.142 58.142 58.134 0.008 RESID 64 (Q): CB 27.096 27.096 28.365 -1.269 RESID 64 (Q): H 7.633 7.633 7.605 0.028 RESID 65 (F): N 117.172 117.172 120.746 -3.574 RESID 65 (F): HA 4.327 4.327 4.175 0.152 RESID 65 (F): C 177.929 177.929 176.566 1.363 RESID 65 (F): CA 58.959 58.959 60.648 -1.689 RESID 65 (F): CB 39.117 39.117 38.938 0.179 RESID 65 (F): H 7.171 7.171 8.423 -1.252 RESID 66 (I): N 120.163 120.163 118.921 1.242 RESID 66 (I): HA 3.263 3.263 3.019 0.244 RESID 66 (I): C 174.811 174.811 178.410 -3.599 RESID 66 (I): CA 65.540 65.540 64.149 1.391 RESID 66 (I): CB 37.624 37.624 36.248 1.377 RESID 66 (I): H 7.381 7.381 7.990 -0.609 RESID 67 (D): N 112.431 112.431 119.895 -7.464 RESID 67 (D): HA 4.223 4.223 4.318 -0.095 RESID 67 (D): C 177.672 177.672 177.548 0.124 RESID 67 (D): CA 57.242 57.242 56.699 0.543 RESID 67 (D): CB 39.807 39.807 40.184 -0.377 RESID 67 (D): H 7.014 7.014 7.837 -0.823 RESID 68 (R): N 113.824 113.824 117.390 -3.566 RESID 68 (R): HA 4.257 4.257 4.255 0.002 RESID 68 (R): C 174.692 174.692 175.912 -1.220 RESID 68 (R): CA 55.374 55.374 55.979 -0.605 RESID 68 (R): CB 31.191 31.191 30.869 0.322 RESID 68 (R): H 6.901 6.901 7.259 -0.358 RESID 69 (K): N 118.878 118.878 116.943 1.935 RESID 69 (K): HA 4.238 4.238 3.129 1.109 RESID 69 (K): C 174.137 174.137 174.575 -0.438 RESID 69 (K): CA 56.617 56.617 56.572 0.045 RESID 69 (K): CB 28.499 28.499 30.790 -2.291 RESID 69 (K): H 7.576 7.576 7.377 0.199 RESID 70 (A): N 122.931 122.931 121.172 1.759 RESID 70 (A): HA 4.576 4.576 4.281 0.295 RESID 70 (A): C 177.429 177.429 177.672 -0.243 RESID 70 (A): CA 48.979 48.979 50.706 -1.727 RESID 70 (A): CB 17.116 17.116 17.524 -0.408 RESID 70 (A): H 8.021 8.021 7.117 0.904 RESID 71 (W): N 119.538 119.538 124.037 -4.499 RESID 71 (W): HA 4.464 4.464 4.537 -0.073 RESID 71 (W): C 175.088 175.088 176.571 -1.483 RESID 71 (W): CA 61.247 61.247 60.358 0.889 RESID 71 (W): CB 27.683 27.683 27.680 0.003 RESID 71 (W): H 7.039 7.039 7.145 -0.106 RESID 72 (P): C 179.767 179.767 177.123 2.644 RESID 72 (P): CA 65.943 65.943 64.613 1.330 RESID 72 (P): CB 29.987 29.987 31.373 -1.386 RESID 74 (L): HA 3.888 3.888 3.897 -0.009 RESID 74 (L): CA 53.960 53.960 58.007 -4.047 RESID 74 (L): CB 42.570 42.570 41.517 1.053 RESID 74 (L): H 7.243 7.243 7.454 -0.211 RESID 75 (Q): N 112.641 112.641 116.259 -3.618 RESID 75 (Q): HA 3.960 3.960 3.993 -0.033 RESID 75 (Q): C 177.566 177.566 177.696 -0.130 RESID 75 (Q): CA 62.216 62.216 58.195 4.021 RESID 75 (Q): H 7.778 7.778 8.349 -0.571 RESID 76 (N): N 122.906 122.906 119.029 3.877 RESID 76 (N): HA 4.476 4.476 4.627 -0.151 RESID 76 (N): C 179.848 179.848 177.224 2.624 RESID 76 (N): CA 58.720 58.720 55.706 3.014 RESID 76 (N): CB 36.814 36.814 39.173 -2.359 RESID 76 (N): H 7.840 7.840 7.762 0.078 RESID 77 (D): N 122.220 122.220 121.249 0.971 RESID 77 (D): HA 4.456 4.456 4.364 0.092 RESID 77 (D): C 178.326 178.326 178.876 -0.550 RESID 77 (D): CA 58.238 58.238 57.465 0.773 RESID 77 (D): CB 41.976 41.976 40.593 1.383 RESID 77 (D): H 8.751 8.751 8.574 0.177 RESID 78 (L): N 117.943 117.943 120.758 -2.815 RESID 78 (L): HA 4.011 4.011 4.116 -0.105 RESID 78 (L): C 178.037 178.037 178.385 -0.348 RESID 78 (L): CA 58.337 58.337 57.967 0.370 RESID 78 (L): CB 43.220 43.220 42.032 1.188 RESID 78 (L): H 8.679 8.679 8.126 0.553 RESID 79 (R): N 115.864 115.864 118.777 -2.913 RESID 79 (R): HA 3.986 3.986 4.060 -0.074 RESID 79 (R): C 179.640 179.640 178.878 0.762 RESID 79 (R): CA 59.449 59.449 59.328 0.121 RESID 79 (R): CB 30.038 30.038 29.867 0.171 RESID 79 (R): H 8.019 8.019 7.594 0.425 RESID 80 (L): N 120.372 120.372 121.238 -0.866 RESID 80 (L): HA 3.921 3.921 4.030 -0.109 RESID 80 (L): C 178.661 178.661 178.558 0.103 RESID 80 (L): CA 57.886 57.886 58.684 -0.798 RESID 80 (L): CB 42.408 42.408 41.693 0.716 RESID 80 (L): H 7.417 7.417 8.556 -1.139 RESID 81 (R): N 114.977 114.977 118.114 -3.137 RESID 81 (R): HA 3.915 3.915 4.062 -0.147 RESID 81 (R): C 179.411 179.411 178.897 0.514 RESID 81 (R): CA 57.912 57.912 58.188 -0.276 RESID 81 (R): CB 29.374 29.374 29.339 0.035 RESID 81 (R): H 8.397 8.397 7.748 0.649 RESID 82 (A): N 119.805 119.805 122.425 -2.620 RESID 82 (A): HA 4.181 4.181 4.244 -0.063 RESID 82 (A): C 179.414 179.414 179.400 0.014 RESID 82 (A): CA 55.488 55.488 55.227 0.261 RESID 82 (A): CB 18.698 18.698 18.173 0.525 RESID 82 (A): H 9.140 9.140 8.435 0.705 RESID 83 (S): N 114.702 114.702 115.634 -0.932 RESID 83 (S): HA 4.253 4.253 3.670 0.583 RESID 83 (S): C 179.787 179.787 175.913 3.874 RESID 83 (S): CA 61.927 61.927 61.988 -0.061 RESID 83 (S): CB 62.704 62.704 62.934 -0.230 RESID 83 (S): H 7.751 7.751 7.886 -0.135 RESID 84 (Y): N 113.337 113.337 123.193 -9.856 RESID 84 (Y): HA 3.286 3.286 4.297 -1.011 RESID 84 (Y): C 175.253 175.253 177.224 -1.971 RESID 84 (Y): CA 59.142 59.142 61.850 -2.708 RESID 84 (Y): CB 42.023 42.023 38.675 3.348 RESID 84 (Y): H 7.045 7.045 8.139 -1.094 RESID 85 (L): N 121.592 121.592 121.082 0.510 RESID 85 (L): HA 3.793 3.793 4.068 -0.275 RESID 85 (L): C 177.337 177.337 178.220 -0.883 RESID 85 (L): CA 59.137 59.137 58.385 0.752 RESID 85 (L): CB 41.724 41.724 41.764 -0.040 RESID 85 (L): H 7.817 7.817 8.543 -0.726 RESID 86 (R): N 115.275 115.275 118.954 -3.679 RESID 86 (R): HA 3.836 3.836 4.077 -0.241 RESID 86 (R): C 178.060 178.060 178.813 -0.753 RESID 86 (R): CA 60.211 60.211 59.545 0.666 RESID 86 (R): CB 30.005 30.005 29.718 0.287 RESID 86 (R): H 8.091 8.091 7.943 0.148 RESID 87 (Y): N 115.945 115.945 117.269 -1.324 RESID 87 (Y): HA 4.340 4.340 4.234 0.106 RESID 87 (Y): C 177.599 177.599 178.220 -0.621 RESID 87 (Y): CA 56.443 56.443 59.409 -2.966 RESID 87 (Y): CB 38.864 38.864 37.879 0.985 RESID 87 (Y): H 8.164 8.164 7.596 0.568 RESID 88 (D): N 120.649 120.649 119.430 1.219 RESID 88 (D): HA 4.440 4.440 4.481 -0.041 RESID 88 (D): C 178.265 178.265 178.664 -0.399 RESID 88 (D): CA 57.924 57.924 55.955 1.969 RESID 88 (D): CB 42.144 42.144 41.228 0.916 RESID 88 (D): H 8.021 8.021 7.962 0.059 RESID 89 (L): N 118.115 118.115 120.225 -2.110 RESID 89 (L): HA 4.003 4.003 4.247 -0.244 RESID 89 (L): C 178.075 178.075 177.910 0.165 RESID 89 (L): CA 58.794 58.794 56.872 1.922 RESID 89 (L): CB 42.181 42.181 41.894 0.287 RESID 89 (L): H 8.665 8.665 8.436 0.229 RESID 90 (K): N 115.802 115.802 117.965 -2.163 RESID 90 (K): HA 3.980 3.980 4.112 -0.132 RESID 90 (K): C 179.669 179.669 178.511 1.158 RESID 90 (K): CA 60.118 60.118 59.242 0.876 RESID 90 (K): CB 31.763 31.763 31.873 -0.110 RESID 90 (K): H 8.002 8.002 7.567 0.435 RESID 91 (T): N 117.273 117.273 116.151 1.122 RESID 91 (T): HA 3.838 3.838 4.110 -0.272 RESID 91 (T): C 179.536 179.536 176.487 3.049 RESID 91 (T): CA 66.719 66.719 65.907 0.812 RESID 91 (T): CB 68.426 68.426 68.677 -0.251 RESID 91 (T): H 7.365 7.365 7.551 -0.186 RESID 92 (V): N 118.866 118.866 121.373 -2.507 RESID 92 (V): HA 3.419 3.419 3.741 -0.322 RESID 92 (V): C 178.807 178.807 178.094 0.713 RESID 92 (V): CA 67.210 67.210 66.096 1.114 RESID 92 (V): CB 32.308 32.308 31.675 0.633 RESID 92 (V): H 7.964 7.964 7.233 0.731 RESID 93 (I): N 118.869 118.869 114.022 4.847 RESID 93 (I): HA 3.378 3.378 3.832 -0.454 RESID 93 (I): C 178.037 178.037 176.718 1.319 RESID 93 (I): CA 66.531 66.531 63.983 2.548 RESID 93 (I): CB 38.361 38.361 37.374 0.987 RESID 93 (I): H 8.976 8.976 7.692 1.284 RESID 94 (S): N 112.225 112.225 115.217 -2.992 RESID 94 (S): HA 4.195 4.195 4.237 -0.042 RESID 94 (S): C 174.264 174.264 175.821 -1.557 RESID 94 (S): CA 61.516 61.516 60.749 0.766 RESID 94 (S): CB 62.949 62.949 63.661 -0.712 RESID 94 (S): H 7.757 7.757 7.594 0.163 RESID 95 (A): N 121.015 121.015 123.759 -2.744 RESID 95 (A): HA 4.556 4.556 4.338 0.218 RESID 95 (A): C 177.789 177.789 178.230 -0.441 RESID 95 (A): CA 51.612 51.612 52.929 -1.317 RESID 95 (A): CB 19.864 19.864 19.057 0.807 RESID 95 (A): H 7.159 7.159 7.352 -0.193 RESID 96 (K): N 120.570 120.570 120.747 -0.177 RESID 96 (K): HA 3.883 3.883 4.455 -0.572 RESID 96 (K): C 174.077 174.077 174.585 -0.508 RESID 96 (K): CA 53.400 53.400 55.103 -1.703 RESID 96 (K): CB 32.224 32.224 32.032 0.192 RESID 96 (K): H 7.439 7.439 7.513 -0.074 RESID 97 (P): HA 4.548 4.548 4.490 0.058 RESID 97 (P): C 177.275 177.275 177.465 -0.190 RESID 97 (P): CA 62.529 62.529 62.702 -0.173 RESID 97 (P): CB 32.498 32.498 32.733 -0.235 RESID 98 (K): N 120.567 120.567 120.935 -0.368 RESID 98 (K): HA 3.842 3.842 4.000 -0.158 RESID 98 (K): C 178.098 178.098 178.820 -0.722 RESID 98 (K): CA 60.907 60.907 59.797 1.110 RESID 98 (K): CB 32.911 32.911 31.942 0.969 RESID 98 (K): H 8.627 8.627 8.718 -0.091 RESID 99 (D): N 117.836 117.836 118.608 -0.772 RESID 99 (D): HA 4.491 4.491 4.489 0.002 RESID 99 (D): C 178.051 178.051 178.330 -0.279 RESID 99 (D): CA 57.211 57.211 57.190 0.021 RESID 99 (D): CB 39.740 39.740 40.504 -0.764 RESID 99 (D): H 8.946 8.946 8.454 0.492 RESID 100 (E): N 120.622 120.622 119.762 0.860 RESID 100 (E): HA 4.331 4.331 4.070 0.261 RESID 100 (E): C 178.194 178.194 178.833 -0.639 RESID 100 (E): CA 57.991 57.991 59.031 -1.040 RESID 100 (E): CB 31.097 31.097 29.154 1.943 RESID 100 (E): H 7.844 7.844 7.863 -0.019 RESID 101 (K): N 120.722 120.722 119.497 1.225 RESID 101 (K): HA 3.845 3.845 3.879 -0.034 RESID 101 (K): C 178.250 178.250 178.378 -0.128 RESID 101 (K): CA 60.617 60.617 60.602 0.015 RESID 101 (K): CB 32.857 32.857 32.380 0.477 RESID 101 (K): H 8.340 8.340 8.547 -0.207 RESID 102 (K): N 117.984 117.984 119.523 -1.539 RESID 102 (K): HA 4.118 4.118 4.073 0.045 RESID 102 (K): C 179.027 179.027 178.997 0.030 RESID 102 (K): CA 59.678 59.678 59.108 0.570 RESID 102 (K): CB 32.471 32.471 31.615 0.856 RESID 102 (K): H 7.837 7.837 7.366 0.471 RESID 103 (S): N 113.241 113.241 115.501 -2.260 RESID 103 (S): HA 4.307 4.307 4.222 0.085 RESID 103 (S): C 177.670 177.670 176.812 0.858 RESID 103 (S): CA 61.695 61.695 61.551 0.144 RESID 103 (S): CB 62.531 62.531 62.882 -0.351 RESID 103 (S): H 7.995 7.995 7.935 0.060 RESID 104 (L): N 121.281 121.281 122.061 -0.780 RESID 104 (L): HA 4.242 4.242 3.932 0.310 RESID 104 (L): C 179.883 179.883 178.881 1.002 RESID 104 (L): CA 57.958 57.958 58.066 -0.107 RESID 104 (L): CB 41.934 41.934 41.821 0.113 RESID 104 (L): H 8.066 8.066 8.660 -0.594 RESID 105 (Q): N 122.396 122.396 118.761 3.635 RESID 105 (Q): HA 4.069 4.069 3.946 0.123 RESID 105 (Q): C 178.833 178.833 178.316 0.517 RESID 105 (Q): CA 59.586 59.586 59.700 -0.114 RESID 105 (Q): CB 28.160 28.160 28.633 -0.473 RESID 105 (Q): H 8.965 8.965 8.456 0.509 RESID 106 (E): N 120.590 120.590 119.815 0.775 RESID 106 (E): HA 4.138 4.138 4.140 -0.002 RESID 106 (E): C 179.631 179.631 179.069 0.562 RESID 106 (E): CA 59.582 59.582 59.167 0.415 RESID 106 (E): CB 29.476 29.476 29.231 0.245 RESID 106 (E): H 8.199 8.199 8.146 0.053 RESID 107 (L): N 119.888 119.888 121.035 -1.147 RESID 107 (L): HA 4.150 4.150 4.018 0.132 RESID 107 (L): C 179.661 179.661 179.250 0.411 RESID 107 (L): CA 57.706 57.706 57.764 -0.058 RESID 107 (L): CB 42.464 42.464 41.743 0.721 RESID 107 (L): H 7.953 7.953 7.992 -0.039 RESID 108 (T): N 115.260 115.260 116.090 -0.830 RESID 108 (T): HA 4.299 4.299 3.716 0.583 RESID 108 (T): C 176.166 176.166 176.731 -0.565 RESID 108 (T): CA 67.673 67.673 67.200 0.473 RESID 108 (T): CB 67.465 67.465 68.210 -0.745 RESID 108 (T): H 8.645 8.645 8.540 0.105 RESID 109 (S): N 118.325 118.325 117.117 1.208 RESID 109 (S): HA 4.151 4.151 4.333 -0.182 RESID 109 (S): C 177.444 177.444 176.514 0.930 RESID 109 (S): CA 61.720 61.720 62.266 -0.546 RESID 109 (S): CB 62.277 62.277 62.877 -0.599 RESID 109 (S): H 8.285 8.285 8.028 0.257 RESID 110 (K): N 122.423 122.423 123.101 -0.678 RESID 110 (K): HA 4.128 4.128 4.046 0.082 RESID 110 (K): C 178.884 178.884 178.633 0.251 RESID 110 (K): CA 59.819 59.819 58.832 0.987 RESID 110 (K): CB 32.401 32.401 32.096 0.305 RESID 110 (K): H 7.582 7.582 8.002 -0.420 RESID 111 (L): N 120.270 120.270 121.052 -0.782 RESID 111 (L): HA 4.086 4.086 3.910 0.176 RESID 111 (L): C 177.917 177.917 178.962 -1.045 RESID 111 (L): CA 57.832 57.832 57.825 0.007 RESID 111 (L): CB 41.085 41.085 41.790 -0.705 RESID 111 (L): H 7.947 7.947 8.115 -0.168 RESID 112 (F): N 116.713 116.713 115.752 0.961 RESID 112 (F): HA 4.296 4.296 4.305 -0.009 RESID 112 (F): C 177.965 177.965 177.768 0.197 RESID 112 (F): CA 62.640 62.640 59.381 3.259 RESID 112 (F): CB 37.213 37.213 37.701 -0.488 RESID 112 (F): H 8.697 8.697 7.651 1.046 RESID 113 (S): N 116.862 116.862 116.790 0.072 RESID 113 (S): HA 4.470 4.470 4.178 0.292 RESID 113 (S): C 176.759 176.759 176.392 0.367 RESID 113 (S): CA 62.121 62.121 62.369 -0.248 RESID 113 (S): CB 62.139 62.139 62.686 -0.547 RESID 113 (S): H 8.110 8.110 8.122 -0.012 RESID 114 (S): N 119.109 119.109 117.294 1.815 RESID 114 (S): HA 4.295 4.295 4.232 0.063 RESID 114 (S): C 176.318 176.318 176.222 0.096 RESID 114 (S): CA 62.939 62.939 61.305 1.634 RESID 114 (S): CB 63.178 63.178 62.886 0.291 RESID 114 (S): H 8.165 8.165 7.883 0.282 RESID 115 (I): N 123.838 123.838 123.698 0.140 RESID 115 (I): HA 3.641 3.641 3.708 -0.067 RESID 115 (I): C 179.528 179.528 177.696 1.832 RESID 115 (I): CA 66.148 66.148 64.044 2.104 RESID 115 (I): CB 37.727 37.727 36.868 0.859 RESID 115 (I): H 8.135 8.135 7.678 0.457 RESID 116 (D): N 120.581 120.581 120.072 0.509 RESID 116 (D): HA 4.439 4.439 4.368 0.071 RESID 116 (D): C 179.669 179.669 179.023 0.646 RESID 116 (D): CA 57.699 57.699 57.560 0.139 RESID 116 (D): CB 39.584 39.584 40.914 -1.331 RESID 116 (D): H 8.131 8.131 8.234 -0.103 RESID 117 (N): N 119.439 119.439 118.780 0.659 RESID 117 (N): HA 4.320 4.320 4.280 0.040 RESID 117 (N): C 177.334 177.334 177.271 0.063 RESID 117 (N): CA 55.653 55.653 56.076 -0.423 RESID 117 (N): CB 36.116 36.116 37.996 -1.880 RESID 117 (N): H 7.953 7.953 7.647 0.306 RESID 118 (L): N 125.510 125.510 121.609 3.901 RESID 118 (L): HA 4.244 4.244 3.985 0.259 RESID 118 (L): C 176.811 176.811 177.757 -0.946 RESID 118 (L): CA 57.769 57.769 57.733 0.036 RESID 118 (L): CB 40.877 40.877 41.799 -0.922 RESID 118 (L): H 8.352 8.352 8.018 0.334 RESID 119 (D): N 120.222 120.222 120.527 -0.305 RESID 119 (D): HA 4.125 4.125 4.156 -0.031 RESID 119 (D): C 178.310 178.310 178.130 0.180 RESID 119 (D): CA 57.940 57.940 57.868 0.072 RESID 119 (D): CB 41.848 41.848 40.945 0.903 RESID 119 (D): H 8.579 8.579 8.311 0.268 RESID 120 (H): N 117.587 117.587 119.257 -1.670 RESID 120 (H): HA 4.115 4.115 4.162 -0.047 RESID 120 (H): C 176.573 176.573 177.554 -0.981 RESID 120 (H): CA 60.844 60.844 59.976 0.868 RESID 120 (H): CB 29.010 29.010 29.580 -0.570 RESID 120 (H): H 8.170 8.170 8.249 -0.079 RESID 121 (A): N 121.398 121.398 121.644 -0.246 RESID 121 (A): HA 3.994 3.994 4.045 -0.051 RESID 121 (A): C 178.239 178.239 179.043 -0.804 RESID 121 (A): CA 54.800 54.800 55.261 -0.461 RESID 121 (A): CB 17.844 17.844 18.152 -0.308 RESID 121 (A): H 8.168 8.168 8.257 -0.089 RESID 122 (A): N 117.609 117.609 120.803 -3.194 RESID 122 (A): HA 3.871 3.871 4.465 -0.594 RESID 122 (A): C 179.738 179.738 180.311 -0.573 RESID 122 (A): CA 54.459 54.459 55.067 -0.608 RESID 122 (A): CB 19.320 19.320 18.483 0.837 RESID 122 (A): H 7.822 7.822 8.079 -0.257 RESID 123 (K): N 122.148 122.148 119.682 2.466 RESID 123 (K): HA 3.811 3.811 4.089 -0.278 RESID 123 (K): C 178.828 178.828 178.030 0.798 RESID 123 (K): CA 59.565 59.565 58.870 0.695 RESID 123 (K): CB 32.068 32.068 32.662 -0.594 RESID 123 (K): H 8.062 8.062 7.945 0.117 RESID 124 (I): N 108.686 108.686 118.061 -9.375 RESID 124 (I): HA 4.128 4.128 3.993 0.135 RESID 124 (I): C 174.838 174.838 174.222 0.616 RESID 124 (I): CA 61.063 61.063 59.908 1.155 RESID 124 (I): CB 37.200 37.200 37.727 -0.527 RESID 124 (I): H 7.457 7.457 7.865 -0.408 RESID 125 (K): N 120.011 120.011 115.877 4.134 RESID 125 (K): HA 4.294 4.294 2.388 1.906 RESID 125 (K): C 174.814 174.814 175.393 -0.579 RESID 125 (K): CA 55.940 55.940 56.894 -0.954 RESID 125 (K): CB 28.903 28.903 28.252 0.651 RESID 125 (K): H 7.121 7.121 7.277 -0.156 RESID 126 (S): N 111.274 111.274 116.464 -5.190 RESID 126 (S): HA 5.103 5.103 4.792 0.311 RESID 126 (S): C 173.482 173.482 174.001 -0.519 RESID 126 (S): CA 53.133 53.133 55.784 -2.651 RESID 126 (S): CB 63.518 63.518 64.163 -0.645 RESID 126 (S): H 7.274 7.274 7.985 -0.711 RESID 127 (P): HA 4.480 4.480 4.570 -0.090 RESID 127 (P): C 179.083 179.083 178.773 0.310 RESID 127 (P): CA 65.872 65.872 65.231 0.641 RESID 127 (P): CB 32.537 32.537 32.276 0.261 RESID 128 (T): N 109.654 109.654 114.431 -4.777 RESID 128 (T): HA 4.145 4.145 4.100 0.045 RESID 128 (T): C 178.503 178.503 176.665 1.838 RESID 128 (T): CA 65.146 65.146 66.679 -1.533 RESID 128 (T): CB 67.844 67.844 68.269 -0.425 RESID 128 (T): H 7.833 7.833 8.593 -0.760 RESID 129 (E): N 122.672 122.672 121.625 1.047 RESID 129 (E): HA 4.096 4.096 4.230 -0.134 RESID 129 (E): C 178.122 178.122 178.119 0.003 RESID 129 (E): CA 58.732 58.732 59.230 -0.498 RESID 129 (E): CB 30.403 30.403 28.519 1.884 RESID 129 (E): H 8.077 8.077 8.411 -0.334 RESID 130 (A): N 122.154 122.154 123.736 -1.582 RESID 130 (A): HA 4.060 4.060 4.144 -0.084 RESID 130 (A): C 179.145 179.145 179.690 -0.545 RESID 130 (A): CA 55.514 55.514 55.820 -0.306 RESID 130 (A): CB 18.188 18.188 18.648 -0.460 RESID 130 (A): H 8.733 8.733 8.200 0.533 RESID 131 (E): N 117.714 117.714 118.720 -1.006 RESID 131 (E): HA 4.073 4.073 4.298 -0.225 RESID 131 (E): C 179.714 179.714 179.119 0.595 RESID 131 (E): CA 60.181 60.181 59.523 0.658 RESID 131 (E): CB 29.454 29.454 29.642 -0.188 RESID 131 (E): H 8.348 8.348 8.564 -0.216 RESID 132 (K): N 120.922 120.922 121.080 -0.158 RESID 132 (K): HA 4.042 4.042 4.018 0.024 RESID 132 (K): C 180.047 180.047 179.310 0.737 RESID 132 (K): CA 59.034 59.034 58.959 0.075 RESID 132 (K): CB 32.176 32.176 32.096 0.080 RESID 132 (K): H 7.595 7.595 8.089 -0.494 RESID 133 (Y): N 116.687 116.687 118.720 -2.033 RESID 133 (Y): HA 4.475 4.475 4.310 0.165 RESID 133 (Y): C 179.167 179.167 178.488 0.679 RESID 133 (Y): CA 62.581 62.581 61.215 1.366 RESID 133 (Y): CB 36.957 36.957 38.217 -1.260 RESID 133 (Y): H 8.568 8.568 8.345 0.223 RESID 134 (Y): N 126.966 126.966 121.323 5.643 RESID 134 (Y): HA 4.180 4.180 4.228 -0.048 RESID 134 (Y): C 176.382 176.382 178.136 -1.754 RESID 134 (Y): CA 63.329 63.329 62.407 0.922 RESID 134 (Y): CB 38.054 38.054 37.906 0.148 RESID 134 (Y): H 9.591 9.591 8.736 0.855 RESID 135 (G): N 106.437 106.437 106.148 0.289 RESID 135 (G): C 177.239 177.239 176.213 1.026 RESID 135 (G): CA 47.426 47.426 47.197 0.229 RESID 135 (G): H 8.182 8.182 8.682 -0.500 RESID 136 (Q): N 119.338 119.338 121.733 -2.395 RESID 136 (Q): HA 4.150 4.150 4.016 0.134 RESID 136 (Q): C 177.682 177.682 178.839 -1.157 RESID 136 (Q): CA 59.093 59.093 59.107 -0.014 RESID 136 (Q): CB 28.789 28.789 28.861 -0.072 RESID 136 (Q): H 7.615 7.615 7.773 -0.158 RESID 137 (T): N 118.566 118.566 117.956 0.610 RESID 137 (T): HA 4.131 4.131 4.071 0.060 RESID 137 (T): C 177.307 177.307 176.615 0.692 RESID 137 (T): CA 68.317 68.317 67.055 1.262 RESID 137 (T): CB 67.191 67.191 68.913 -1.722 RESID 137 (T): H 8.053 8.053 8.260 -0.207 RESID 138 (V): N 121.457 121.457 122.275 -0.818 RESID 138 (V): HA 3.191 3.191 3.490 -0.299 RESID 138 (V): C 177.718 177.718 177.615 0.103 RESID 138 (V): CA 67.231 67.231 67.299 -0.068 RESID 138 (V): CB 31.430 31.430 31.461 -0.031 RESID 138 (V): H 8.324 8.324 8.504 -0.180 RESID 139 (S): N 113.316 113.316 116.142 -2.826 RESID 139 (S): HA 4.189 4.189 4.067 0.122 RESID 139 (S): C 177.385 177.385 176.790 0.595 RESID 139 (S): CA 61.748 61.748 61.936 -0.188 RESID 139 (S): CB 62.475 62.475 62.837 -0.361 RESID 139 (S): H 7.481 7.481 7.966 -0.485 RESID 140 (N): N 119.386 119.386 120.997 -1.611 RESID 140 (N): HA 4.546 4.546 4.451 0.095 RESID 140 (N): C 178.003 178.003 177.706 0.297 RESID 140 (N): CA 55.941 55.941 56.223 -0.282 RESID 140 (N): CB 38.909 38.909 38.239 0.670 RESID 140 (N): H 8.467 8.467 8.113 0.354 RESID 141 (I): N 123.371 123.371 121.091 2.280 RESID 141 (I): HA 3.549 3.549 3.567 -0.018 RESID 141 (I): C 177.242 177.242 177.656 -0.414 RESID 141 (I): CA 65.195 65.195 65.724 -0.529 RESID 141 (I): CB 36.316 36.316 37.805 -1.489 RESID 141 (I): H 9.189 9.189 8.557 0.632 RESID 142 (N): N 119.151 119.151 118.204 0.947 RESID 142 (N): HA 4.445 4.445 4.377 0.068 RESID 142 (N): C 178.762 178.762 177.590 1.172 RESID 142 (N): CA 56.454 56.454 56.532 -0.078 RESID 142 (N): CB 37.264 37.264 38.383 -1.119 RESID 142 (N): H 8.288 8.288 8.272 0.016 RESID 143 (E): N 119.853 119.853 120.025 -0.172 RESID 143 (E): HA 4.145 4.145 4.012 0.133 RESID 143 (E): C 179.037 179.037 179.221 -0.184 RESID 143 (E): CA 59.643 59.643 59.315 0.328 RESID 143 (E): CB 29.635 29.635 29.747 -0.112 RESID 143 (E): H 7.800 7.800 8.211 -0.411 RESID 144 (V): N 119.901 119.901 119.620 0.281 RESID 144 (V): HA 3.491 3.491 3.711 -0.220 RESID 144 (V): C 177.908 177.908 178.255 -0.347 RESID 144 (V): CA 66.941 66.941 66.305 0.636 RESID 144 (V): CB 31.571 31.571 31.593 -0.022 RESID 144 (V): H 7.919 7.919 8.030 -0.111 RESID 145 (L): N 118.426 118.426 120.928 -2.502 RESID 145 (L): HA 3.916 3.916 4.007 -0.091 RESID 145 (L): C 180.097 180.097 179.029 1.068 RESID 145 (L): CA 58.156 58.156 57.629 0.527 RESID 145 (L): CB 40.967 40.967 41.290 -0.323 RESID 145 (L): H 8.982 8.982 8.258 0.724 RESID 146 (A): N 119.677 119.677 120.494 -0.817 RESID 146 (A): HA 4.194 4.194 4.020 0.174 RESID 146 (A): C 179.476 179.476 179.243 0.233 RESID 146 (A): CA 54.735 54.735 54.982 -0.247 RESID 146 (A): CB 17.929 17.929 18.136 -0.207 RESID 146 (A): H 7.513 7.513 8.035 -0.522 RESID 147 (K): N 116.071 116.071 117.231 -1.160 RESID 147 (K): HA 4.381 4.381 4.292 0.089 RESID 147 (K): C 177.596 177.596 176.450 1.146 RESID 147 (K): CA 55.357 55.357 56.816 -1.458 RESID 147 (K): CB 32.716 32.716 32.344 0.371 RESID 147 (K): H 7.600 7.600 7.635 -0.035 RESID 148 (L): N 119.200 119.200 119.070 0.130 RESID 148 (L): HA 4.197 4.197 4.395 -0.198 RESID 148 (L): C 177.001 177.001 177.232 -0.231 RESID 148 (L): CA 55.952 55.952 54.005 1.947 RESID 148 (L): CB 42.332 42.332 42.139 0.193 RESID 148 (L): H 7.664 7.664 7.502 0.162 N HA C CA CB H RESID 3 (R): 1.501 -0.127 0.456 -1.025 2.357 -0.199 RESID 4 (P): ----- -0.170 1.026 -0.912 1.458 ----- RESID 5 (I): 3.666 -0.305 0.710 -0.415 -1.437 0.137 RESID 6 (V): 7.879 -0.152 0.389 -1.161 -2.074 0.631 RESID 7 (V): 3.784 -0.171 1.808 0.254 -0.547 0.787 RESID 8 (G): -0.208 ----- -0.993 0.119 ----- -0.014 RESID 9 (P): ----- ----- -1.419 0.070 -0.550 ----- RESID 10 (P): ----- ----- -1.429 -0.159 -0.876 ----- RESID 11 (P): ----- ----- -1.765 -0.127 -0.023 ----- RESID 12 (P): ----- 0.025 0.061 -1.603 0.120 ----- RESID 13 (L): 4.346 0.044 1.655 0.777 0.500 0.805 RESID 14 (S): 3.169 0.201 0.944 -0.912 0.164 0.709 RESID 15 (G): 2.497 ----- 1.835 0.228 ----- -0.494 RESID 16 (G): 1.334 ----- 0.221 -0.186 ----- 0.092 RESID 17 (L): 0.304 -0.108 -1.129 -0.052 0.174 -0.206 RESID 18 (P): ----- -0.150 0.451 1.179 -0.697 ----- RESID 19 (G): 3.735 ----- 0.626 0.409 ----- -0.049 RESID 20 (T): 0.212 -0.104 -0.094 1.952 -0.720 0.696 RESID 21 (E): -3.469 0.102 -0.194 -1.299 0.090 -0.185 RESID 22 (N): 2.266 -0.142 1.255 0.826 -0.044 0.802 RESID 23 (S): 0.634 0.045 -0.085 -0.263 0.938 0.501 RESID 24 (D): -0.973 0.212 0.081 -1.256 -0.131 0.064 RESID 25 (Q): 0.763 -0.240 1.230 1.098 -2.002 0.374 RESID 26 (A): -0.268 0.036 0.658 -0.257 -0.088 -0.179 RESID 27 (R): -2.738 0.325 1.123 -1.001 1.837 -0.577 RESID 28 (D): 1.135 -0.221 0.699 0.822 -1.824 0.783 RESID 29 (G): 2.880 ----- -0.098 0.361 ----- -0.285 RESID 30 (T): -4.690 -0.080 -0.214 -0.927 0.609 0.251 RESID 31 (L): -1.366 -0.286 0.316 0.870 0.022 -0.172 RESID 32 (P): ----- -0.248 -0.855 1.057 -1.119 ----- RESID 33 (Y): 2.639 0.205 1.090 -0.446 0.115 -0.679 RESID 34 (T): 4.945 0.235 1.780 1.320 0.418 0.773 RESID 35 (K): -0.723 -0.188 ----- -0.646 0.075 0.266 RESID 36 (D): ----- -0.537 0.835 3.404 1.623 -0.477 RESID 37 (R): -2.912 -0.086 0.249 0.895 0.831 0.880 RESID 38 (F): 4.078 -0.239 1.919 3.168 1.397 -0.233 RESID 39 (Y): 1.427 -0.075 2.638 -1.378 2.238 0.279 RESID 40 (L): -1.333 -0.209 ----- 1.060 -2.413 1.011 RESID 41 (Q): ----- ----- 0.157 0.668 -1.677 ----- RESID 42 (P): ----- 0.086 0.759 0.646 -0.435 ----- RESID 43 (L): 7.069 -0.124 -1.590 -0.017 3.381 0.314 RESID 44 (P): ----- ----- -1.215 -0.012 -0.150 ----- RESID 45 (P): ----- -0.373 0.055 1.415 0.554 ----- RESID 46 (T): 1.453 -0.108 -0.090 0.725 -0.314 0.648 RESID 47 (E): 1.222 0.029 0.803 0.570 0.869 -0.061 RESID 48 (A): 4.398 -0.205 0.226 0.171 -0.244 1.185 RESID 49 (A): -1.540 -0.165 -1.237 0.232 -0.477 0.192 RESID 50 (Q): -2.859 -0.020 0.027 -0.502 -1.110 -0.670 RESID 51 (R): 2.198 0.052 0.027 0.913 -1.116 -0.627 RESID 52 (A): 0.483 0.097 0.815 -1.135 -0.884 0.106 RESID 53 (K): -3.790 -0.153 0.936 0.916 -0.228 -0.048 RESID 54 (V): 2.770 0.174 1.630 1.290 -0.257 -0.244 RESID 55 (S): 2.421 0.182 0.237 0.146 -0.242 0.792 RESID 56 (A): -1.664 -0.316 -0.458 0.592 -0.246 0.860 RESID 57 (S): -0.584 0.156 0.620 0.801 0.036 0.346 RESID 58 (E): 1.103 0.077 1.591 -0.008 3.296 0.286 RESID 59 (I): 3.358 -0.071 -0.851 1.013 -1.235 0.831 RESID 60 (L): -2.652 0.152 1.595 -0.019 -0.625 0.303 RESID 61 (N): -1.557 0.348 -0.783 -1.515 -0.275 -0.115 RESID 62 (V): -6.750 0.694 -0.090 -1.228 0.600 0.510 RESID 63 (K): 1.621 0.330 -1.165 -0.112 -0.133 -0.476 RESID 64 (Q): -2.838 -0.126 -1.077 0.008 -1.269 0.028 RESID 65 (F): -3.574 0.152 1.363 -1.689 0.179 -1.252 RESID 66 (I): 1.242 0.244 -3.599 1.391 1.377 -0.609 RESID 67 (D): -7.464 -0.095 0.124 0.543 -0.377 -0.823 RESID 68 (R): -3.566 0.002 -1.220 -0.605 0.322 -0.358 RESID 69 (K): 1.935 1.109 -0.438 0.045 -2.291 0.199 RESID 70 (A): 1.759 0.295 -0.243 -1.727 -0.408 0.904 RESID 71 (W): -4.499 -0.073 -1.483 0.889 0.003 -0.106 RESID 72 (P): ----- ----- 2.644 1.330 -1.386 ----- RESID 74 (L): ----- -0.009 ----- -4.047 1.053 -0.211 RESID 75 (Q): -3.618 -0.033 -0.130 4.021 ----- -0.571 RESID 76 (N): 3.877 -0.151 2.624 3.014 -2.359 0.078 RESID 77 (D): 0.971 0.092 -0.550 0.773 1.383 0.177 RESID 78 (L): -2.815 -0.105 -0.348 0.370 1.188 0.553 RESID 79 (R): -2.913 -0.074 0.762 0.121 0.171 0.425 RESID 80 (L): -0.866 -0.109 0.103 -0.798 0.716 -1.139 RESID 81 (R): -3.137 -0.147 0.514 -0.276 0.035 0.649 RESID 82 (A): -2.620 -0.063 0.014 0.261 0.525 0.705 RESID 83 (S): -0.932 0.583 3.874 -0.061 -0.230 -0.135 RESID 84 (Y): -9.856 -1.011 -1.971 -2.708 3.348 -1.094 RESID 85 (L): 0.510 -0.275 -0.883 0.752 -0.040 -0.726 RESID 86 (R): -3.679 -0.241 -0.753 0.666 0.287 0.148 RESID 87 (Y): -1.324 0.106 -0.621 -2.966 0.985 0.568 RESID 88 (D): 1.219 -0.041 -0.399 1.969 0.916 0.059 RESID 89 (L): -2.110 -0.244 0.165 1.922 0.287 0.229 RESID 90 (K): -2.163 -0.132 1.158 0.876 -0.110 0.435 RESID 91 (T): 1.122 -0.272 3.049 0.812 -0.251 -0.186 RESID 92 (V): -2.507 -0.322 0.713 1.114 0.633 0.731 RESID 93 (I): 4.847 -0.454 1.319 2.548 0.987 1.284 RESID 94 (S): -2.992 -0.042 -1.557 0.766 -0.712 0.163 RESID 95 (A): -2.744 0.218 -0.441 -1.317 0.807 -0.193 RESID 96 (K): -0.177 -0.572 -0.508 -1.703 0.192 -0.074 RESID 97 (P): ----- 0.058 -0.190 -0.173 -0.235 ----- RESID 98 (K): -0.368 -0.158 -0.722 1.110 0.969 -0.091 RESID 99 (D): -0.772 0.002 -0.279 0.021 -0.764 0.492 RESID 100 (E): 0.860 0.261 -0.639 -1.040 1.943 -0.019 RESID 101 (K): 1.225 -0.034 -0.128 0.015 0.477 -0.207 RESID 102 (K): -1.539 0.045 0.030 0.570 0.856 0.471 RESID 103 (S): -2.260 0.085 0.858 0.144 -0.351 0.060 RESID 104 (L): -0.780 0.310 1.002 -0.107 0.113 -0.594 RESID 105 (Q): 3.635 0.123 0.517 -0.114 -0.473 0.509 RESID 106 (E): 0.775 -0.002 0.562 0.415 0.245 0.053 RESID 107 (L): -1.147 0.132 0.411 -0.058 0.721 -0.039 RESID 108 (T): -0.830 0.583 -0.565 0.473 -0.745 0.105 RESID 109 (S): 1.208 -0.182 0.930 -0.546 -0.599 0.257 RESID 110 (K): -0.678 0.082 0.251 0.987 0.305 -0.420 RESID 111 (L): -0.782 0.176 -1.045 0.007 -0.705 -0.168 RESID 112 (F): 0.961 -0.009 0.197 3.259 -0.488 1.046 RESID 113 (S): 0.072 0.292 0.367 -0.248 -0.547 -0.012 RESID 114 (S): 1.815 0.063 0.096 1.634 0.291 0.282 RESID 115 (I): 0.140 -0.067 1.832 2.104 0.859 0.457 RESID 116 (D): 0.509 0.071 0.646 0.139 -1.331 -0.103 RESID 117 (N): 0.659 0.040 0.063 -0.423 -1.880 0.306 RESID 118 (L): 3.901 0.259 -0.946 0.036 -0.922 0.334 RESID 119 (D): -0.305 -0.031 0.180 0.072 0.903 0.268 RESID 120 (H): -1.670 -0.047 -0.981 0.868 -0.570 -0.079 RESID 121 (A): -0.246 -0.051 -0.804 -0.461 -0.308 -0.089 RESID 122 (A): -3.194 -0.594 -0.573 -0.608 0.837 -0.257 RESID 123 (K): 2.466 -0.278 0.798 0.695 -0.594 0.117 RESID 124 (I): -9.375 0.135 0.616 1.155 -0.527 -0.408 RESID 125 (K): 4.134 1.906 -0.579 -0.954 0.651 -0.156 RESID 126 (S): -5.190 0.311 -0.519 -2.651 -0.645 -0.711 RESID 127 (P): ----- -0.090 0.310 0.641 0.261 ----- RESID 128 (T): -4.777 0.045 1.838 -1.533 -0.425 -0.760 RESID 129 (E): 1.047 -0.134 0.003 -0.498 1.884 -0.334 RESID 130 (A): -1.582 -0.084 -0.545 -0.306 -0.460 0.533 RESID 131 (E): -1.006 -0.225 0.595 0.658 -0.188 -0.216 RESID 132 (K): -0.158 0.024 0.737 0.075 0.080 -0.494 RESID 133 (Y): -2.033 0.165 0.679 1.366 -1.260 0.223 RESID 134 (Y): 5.643 -0.048 -1.754 0.922 0.148 0.855 RESID 135 (G): 0.289 ----- 1.026 0.229 ----- -0.500 RESID 136 (Q): -2.395 0.134 -1.157 -0.014 -0.072 -0.158 RESID 137 (T): 0.610 0.060 0.692 1.262 -1.722 -0.207 RESID 138 (V): -0.818 -0.299 0.103 -0.068 -0.031 -0.180 RESID 139 (S): -2.826 0.122 0.595 -0.188 -0.361 -0.485 RESID 140 (N): -1.611 0.095 0.297 -0.282 0.670 0.354 RESID 141 (I): 2.280 -0.018 -0.414 -0.529 -1.489 0.632 RESID 142 (N): 0.947 0.068 1.172 -0.078 -1.119 0.016 RESID 143 (E): -0.172 0.133 -0.184 0.328 -0.112 -0.411 RESID 144 (V): 0.281 -0.220 -0.347 0.636 -0.022 -0.111 RESID 145 (L): -2.502 -0.091 1.068 0.527 -0.323 0.724 RESID 146 (A): -0.817 0.174 0.233 -0.247 -0.207 -0.522 RESID 147 (K): -1.160 0.089 1.146 -1.458 0.371 -0.035 RESID 148 (L): 0.130 -0.198 -0.231 1.947 0.193 0.162 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 130 Average Difference: 0.200 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 146 Average Difference: 0.008 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 143 Average Difference: -0.204 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 146 Average Difference: -0.192 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 139 Average Difference: 0.024 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 132 Average Difference: -0.079 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 121.802 4.515 RESID 2 (A): HA 4.294 4.294 4.041 0.253 RESID 2 (A): C 177.285 177.285 176.272 1.013 RESID 2 (A): CA 52.361 52.361 53.348 -0.987 RESID 2 (A): CB 19.135 19.135 18.731 0.404 RESID 2 (A): H 8.532 8.532 8.435 0.097 RESID 3 (R): N 122.153 122.153 118.905 3.248 RESID 3 (R): HA 4.549 4.549 4.630 -0.081 RESID 3 (R): C 174.172 174.172 173.461 0.711 RESID 3 (R): CA 53.157 53.157 52.867 0.290 RESID 3 (R): CB 33.689 33.689 32.957 0.732 RESID 3 (R): H 8.365 8.365 7.923 0.442 RESID 4 (P): HA 4.421 4.421 4.534 -0.113 RESID 4 (P): C 176.611 176.611 176.117 0.494 RESID 4 (P): CA 62.896 62.896 62.685 0.211 RESID 4 (P): CB 31.678 31.678 32.762 -1.084 RESID 5 (I): N 121.708 121.708 115.538 6.170 RESID 5 (I): HA 4.132 4.132 4.547 -0.415 RESID 5 (I): C 176.192 176.192 177.348 -1.156 RESID 5 (I): CA 61.082 61.082 59.387 1.695 RESID 5 (I): CB 38.567 38.567 40.855 -2.288 RESID 5 (I): H 8.299 8.299 8.604 -0.305 RESID 6 (V): N 125.784 125.784 120.492 5.292 RESID 6 (V): HA 4.143 4.143 3.828 0.315 RESID 6 (V): C 175.804 175.804 177.281 -1.477 RESID 6 (V): CA 62.102 62.102 65.773 -3.671 RESID 6 (V): CB 32.651 32.651 31.277 1.374 RESID 6 (V): H 8.276 8.276 8.527 -0.251 RESID 7 (V): N 125.834 125.834 117.946 7.888 RESID 7 (V): HA 4.139 4.139 3.938 0.201 RESID 7 (V): C 176.092 176.092 176.337 -0.245 RESID 7 (V): CA 62.148 62.148 62.744 -0.596 RESID 7 (V): CB 32.425 32.425 31.928 0.497 RESID 7 (V): H 8.373 8.373 7.736 0.637 RESID 8 (G): N 113.433 113.433 105.546 7.887 RESID 8 (G): C 170.954 170.954 171.586 -0.632 RESID 8 (G): CA 44.175 44.175 44.650 -0.475 RESID 8 (G): H 8.329 8.329 7.624 0.705 RESID 9 (P): C 174.457 174.457 175.350 -0.893 RESID 9 (P): CA 61.279 61.279 61.330 -0.051 RESID 9 (P): CB 30.772 30.772 30.895 -0.123 RESID 10 (P): C 174.298 174.298 175.429 -1.131 RESID 10 (P): CA 61.352 61.352 61.815 -0.463 RESID 10 (P): CB 30.301 30.301 30.998 -0.697 RESID 11 (P): C 174.799 174.799 175.583 -0.784 RESID 11 (P): CA 61.382 61.382 61.438 -0.056 RESID 11 (P): CB 30.856 30.856 30.674 0.182 RESID 12 (P): HA 4.420 4.420 4.477 -0.057 RESID 12 (P): C 177.050 177.050 178.344 -1.294 RESID 12 (P): CA 62.755 62.755 62.976 -0.221 RESID 12 (P): CB 31.867 31.867 32.462 -0.594 RESID 13 (L): N 122.277 122.277 116.236 6.041 RESID 13 (L): HA 4.318 4.318 3.981 0.337 RESID 13 (L): C 177.667 177.667 177.207 0.460 RESID 13 (L): CA 55.337 55.337 56.271 -0.934 RESID 13 (L): CB 42.132 42.132 40.373 1.760 RESID 13 (L): H 8.390 8.390 8.949 -0.559 RESID 14 (S): N 116.217 116.217 112.743 3.474 RESID 14 (S): HA 4.429 4.429 4.690 -0.261 RESID 14 (S): C 175.007 175.007 175.063 -0.056 RESID 14 (S): CA 58.305 58.305 57.830 0.475 RESID 14 (S): CB 63.438 63.438 64.738 -1.300 RESID 14 (S): H 8.314 8.314 7.558 0.756 RESID 15 (G): N 110.768 110.768 109.131 1.637 RESID 15 (G): C 174.457 174.457 173.435 1.022 RESID 15 (G): CA 45.504 45.504 44.979 0.525 RESID 15 (G): H 8.436 8.436 7.570 0.866 RESID 16 (G): N 108.501 108.501 107.216 1.285 RESID 16 (G): C 173.717 173.717 173.690 0.027 RESID 16 (G): CA 44.746 44.746 44.571 0.175 RESID 16 (G): H 8.237 8.237 8.399 -0.162 RESID 17 (L): N 122.717 122.717 118.890 3.827 RESID 17 (L): HA 4.572 4.572 4.076 0.496 RESID 17 (L): C 175.465 175.465 175.054 0.411 RESID 17 (L): CA 53.334 53.334 54.372 -1.038 RESID 17 (L): CB 41.527 41.527 42.049 -0.522 RESID 17 (L): H 8.180 8.180 8.156 0.024 RESID 18 (P): HA 4.425 4.425 4.316 0.109 RESID 18 (P): C 177.505 177.505 177.341 0.164 RESID 18 (P): CA 63.535 63.535 62.667 0.868 RESID 18 (P): CB 31.827 31.827 32.367 -0.540 RESID 19 (G): N 109.845 109.845 109.366 0.479 RESID 19 (G): C 174.710 174.710 174.051 0.659 RESID 19 (G): CA 45.378 45.378 45.172 0.206 RESID 19 (G): H 8.614 8.614 8.586 0.028 RESID 20 (T): N 112.697 112.697 116.762 -4.065 RESID 20 (T): HA 4.362 4.362 4.625 -0.263 RESID 20 (T): C 174.913 174.913 174.894 0.019 RESID 20 (T): CA 61.852 61.852 60.603 1.249 RESID 20 (T): CB 69.803 69.803 69.763 0.040 RESID 20 (T): H 8.011 8.011 7.694 0.317 RESID 21 (E): N 123.233 123.233 123.035 0.198 RESID 21 (E): HA 4.282 4.282 3.875 0.407 RESID 21 (E): C 176.296 176.296 175.290 1.006 RESID 21 (E): CA 56.965 56.965 58.340 -1.375 RESID 21 (E): CB 29.941 29.941 28.258 1.683 RESID 21 (E): H 8.735 8.735 9.010 -0.275 RESID 22 (N): N 119.605 119.605 117.759 1.846 RESID 22 (N): HA 4.735 4.735 4.926 -0.191 RESID 22 (N): C 175.406 175.406 173.398 2.008 RESID 22 (N): CA 53.283 53.283 52.790 0.493 RESID 22 (N): CB 38.855 38.855 41.519 -2.664 RESID 22 (N): H 8.511 8.511 8.109 0.402 RESID 23 (S): N 116.810 116.810 113.526 3.284 RESID 23 (S): HA 4.411 4.411 4.600 -0.189 RESID 23 (S): C 174.597 174.597 173.225 1.372 RESID 23 (S): CA 58.700 58.700 58.051 0.649 RESID 23 (S): CB 63.811 63.811 63.529 0.282 RESID 23 (S): H 8.335 8.335 8.556 -0.221 RESID 24 (D): N 122.299 122.299 122.311 -0.012 RESID 24 (D): HA 4.574 4.574 4.536 0.038 RESID 24 (D): C 176.498 176.498 175.502 0.996 RESID 24 (D): CA 54.905 54.905 53.628 1.277 RESID 24 (D): CB 40.902 40.902 41.580 -0.678 RESID 24 (D): H 8.456 8.456 7.968 0.488 RESID 25 (Q): N 120.032 120.032 117.276 2.756 RESID 25 (Q): HA 4.237 4.237 4.515 -0.278 RESID 25 (Q): C 176.011 176.011 175.889 0.122 RESID 25 (Q): CA 56.173 56.173 54.551 1.622 RESID 25 (Q): CB 29.127 29.127 28.710 0.417 RESID 25 (Q): H 8.188 8.188 8.396 -0.208 RESID 26 (A): N 124.260 124.260 122.572 1.688 RESID 26 (A): HA 4.266 4.266 4.164 0.102 RESID 26 (A): C 178.001 178.001 177.706 0.295 RESID 26 (A): CA 52.623 52.623 53.720 -1.097 RESID 26 (A): CB 18.752 18.752 19.203 -0.450 RESID 26 (A): H 8.242 8.242 8.884 -0.642 RESID 27 (R): N 120.165 120.165 118.948 1.217 RESID 27 (R): HA 4.293 4.293 3.978 0.315 RESID 27 (R): C 176.263 176.263 176.614 -0.351 RESID 27 (R): CA 56.166 56.166 56.935 -0.769 RESID 27 (R): CB 30.610 30.610 29.334 1.276 RESID 27 (R): H 8.206 8.206 8.617 -0.411 RESID 28 (D): N 120.786 120.786 119.718 1.068 RESID 28 (D): HA 4.578 4.578 4.417 0.161 RESID 28 (D): C 176.867 176.867 177.741 -0.874 RESID 28 (D): CA 54.304 54.304 55.805 -1.501 RESID 28 (D): CB 40.980 40.980 40.165 0.815 RESID 28 (D): H 8.318 8.318 8.592 -0.274 RESID 29 (G): N 109.645 109.645 107.901 1.744 RESID 29 (G): C 174.550 174.550 175.156 -0.606 RESID 29 (G): CA 45.371 45.371 46.183 -0.812 RESID 29 (G): H 8.381 8.381 8.525 -0.144 RESID 30 (T): N 113.478 113.478 113.511 -0.033 RESID 30 (T): HA 4.279 4.279 4.471 -0.192 RESID 30 (T): C 174.550 174.550 174.302 0.248 RESID 30 (T): CA 62.197 62.197 61.234 0.963 RESID 30 (T): CB 69.834 69.834 69.120 0.714 RESID 30 (T): H 8.118 8.118 7.576 0.542 RESID 31 (L): N 125.438 125.438 124.784 0.654 RESID 31 (L): HA 4.605 4.605 4.414 0.191 RESID 31 (L): C 175.354 175.354 175.789 -0.435 RESID 31 (L): CA 52.903 52.903 54.109 -1.206 RESID 31 (L): CB 41.753 41.753 41.337 0.416 RESID 31 (L): H 8.164 8.164 7.598 0.566 RESID 32 (P): HA 4.355 4.355 4.422 -0.067 RESID 32 (P): C 176.448 176.448 176.575 -0.127 RESID 32 (P): CA 63.183 63.183 62.377 0.806 RESID 32 (P): CB 31.672 31.672 32.295 -0.623 RESID 33 (Y): N 119.769 119.769 121.699 -1.930 RESID 33 (Y): HA 4.558 4.558 4.864 -0.306 RESID 33 (Y): C 175.914 175.914 175.743 0.171 RESID 33 (Y): CA 57.839 57.839 53.905 3.934 RESID 33 (Y): CB 38.335 38.335 35.816 2.519 RESID 33 (Y): H 8.099 8.099 8.265 -0.166 RESID 34 (T): N 115.311 115.311 111.386 3.925 RESID 34 (T): HA 4.258 4.258 3.711 0.547 RESID 34 (T): C 174.362 174.362 173.476 0.886 RESID 34 (T): CA 61.462 61.462 62.769 -1.307 RESID 34 (T): CB 70.050 70.050 67.472 2.578 RESID 34 (T): H 7.839 7.839 8.197 -0.358 RESID 35 (K): N 122.839 122.839 121.555 1.284 RESID 35 (K): HA 4.192 4.192 4.184 0.008 RESID 35 (K): CA 56.453 56.453 58.288 -1.835 RESID 35 (K): CB 32.750 32.750 33.013 -0.263 RESID 35 (K): H 8.205 8.205 8.018 0.187 RESID 36 (D): HA 4.455 4.455 4.306 0.149 RESID 36 (D): C 178.037 178.037 177.729 0.308 RESID 36 (D): CA 57.893 57.893 57.004 0.889 RESID 36 (D): CB 42.373 42.373 39.521 2.852 RESID 36 (D): H 7.999 7.999 8.996 -0.997 RESID 37 (R): N 118.703 118.703 120.655 -1.952 RESID 37 (R): HA 3.801 3.801 4.040 -0.239 RESID 37 (R): C 178.008 178.008 177.402 0.606 RESID 37 (R): CA 60.013 60.013 57.944 2.068 RESID 37 (R): CB 30.442 30.442 29.603 0.839 RESID 37 (R): H 8.917 8.917 7.575 1.342 RESID 38 (F): N 117.884 117.884 116.729 1.155 RESID 38 (F): HA 4.103 4.103 4.228 -0.125 RESID 38 (F): C 178.384 178.384 177.275 1.109 RESID 38 (F): CA 61.864 61.864 60.293 1.571 RESID 38 (F): CB 39.203 39.203 37.802 1.401 RESID 38 (F): H 7.572 7.572 7.126 0.446 RESID 39 (Y): N 117.866 117.866 115.131 2.735 RESID 39 (Y): HA 4.490 4.490 4.446 0.044 RESID 39 (Y): C 179.544 179.544 176.911 2.633 RESID 39 (Y): CA 57.673 57.673 59.530 -1.857 RESID 39 (Y): CB 40.834 40.834 38.507 2.327 RESID 39 (Y): H 7.776 7.776 7.571 0.205 RESID 40 (L): N 119.124 119.124 119.479 -0.355 RESID 40 (L): HA 4.078 4.078 4.392 -0.314 RESID 40 (L): CA 58.104 58.104 56.265 1.839 RESID 40 (L): CB 40.334 40.334 42.465 -2.131 RESID 40 (L): H 8.987 8.987 7.583 1.404 RESID 41 (Q): C 173.826 173.826 173.853 -0.027 RESID 41 (Q): CA 53.329 53.329 52.320 1.009 RESID 41 (Q): CB 29.121 29.121 29.788 -0.667 RESID 42 (P): HA 4.591 4.591 4.474 0.117 RESID 42 (P): C 176.576 176.576 176.380 0.196 RESID 42 (P): CA 63.414 63.414 62.848 0.566 RESID 42 (P): CB 32.219 32.219 32.050 0.169 RESID 43 (L): N 123.140 123.140 121.913 1.227 RESID 43 (L): HA 4.950 4.950 4.881 0.069 RESID 43 (L): C 174.668 174.668 175.834 -1.166 RESID 43 (L): CA 51.693 51.693 52.362 -0.669 RESID 43 (L): CB 44.496 44.496 41.948 2.548 RESID 43 (L): H 8.436 8.436 8.262 0.174 RESID 44 (P): C 175.261 175.261 176.396 -1.135 RESID 44 (P): CA 61.348 61.348 61.198 0.150 RESID 44 (P): CB 30.811 30.811 31.123 -0.312 RESID 45 (P): HA 3.991 3.991 4.296 -0.305 RESID 45 (P): C 178.342 178.342 178.449 -0.107 RESID 45 (P): CA 66.710 66.710 65.082 1.629 RESID 45 (P): CB 32.245 32.245 31.666 0.579 RESID 46 (T): N 113.415 113.415 113.769 -0.354 RESID 46 (T): HA 3.987 3.987 4.093 -0.106 RESID 46 (T): C 176.671 176.671 176.722 -0.051 RESID 46 (T): CA 66.476 66.476 65.904 0.572 RESID 46 (T): CB 67.881 67.881 68.343 -0.462 RESID 46 (T): H 8.726 8.726 8.224 0.502 RESID 47 (E): N 122.656 122.656 121.301 1.355 RESID 47 (E): HA 4.151 4.151 4.326 -0.175 RESID 47 (E): C 179.288 179.288 178.249 1.039 RESID 47 (E): CA 59.399 59.399 58.270 1.129 RESID 47 (E): CB 30.240 30.240 29.732 0.508 RESID 47 (E): H 7.788 7.788 7.857 -0.069 RESID 48 (A): N 125.745 125.745 122.647 3.098 RESID 48 (A): HA 3.988 3.988 4.115 -0.127 RESID 48 (A): C 179.169 179.169 179.053 0.116 RESID 48 (A): CA 55.177 55.177 54.941 0.236 RESID 48 (A): CB 18.095 18.095 18.332 -0.237 RESID 48 (A): H 9.216 9.216 7.718 1.498 RESID 49 (A): N 118.860 118.860 120.803 -1.943 RESID 49 (A): HA 3.861 3.861 4.030 -0.169 RESID 49 (A): C 178.795 178.795 179.853 -1.058 RESID 49 (A): CA 55.351 55.351 55.106 0.245 RESID 49 (A): CB 17.829 17.829 18.197 -0.368 RESID 49 (A): H 7.876 7.876 7.954 -0.078 RESID 50 (Q): N 114.588 114.588 117.754 -3.166 RESID 50 (Q): HA 4.083 4.083 4.022 0.061 RESID 50 (Q): C 178.779 178.779 178.927 -0.148 RESID 50 (Q): CA 58.164 58.164 59.099 -0.935 RESID 50 (Q): CB 27.727 27.727 28.774 -1.047 RESID 50 (Q): H 7.077 7.077 7.809 -0.732 RESID 51 (R): N 122.658 122.658 120.004 2.654 RESID 51 (R): HA 4.130 4.130 4.261 -0.131 RESID 51 (R): C 178.701 178.701 178.648 0.053 RESID 51 (R): CA 60.411 60.411 59.403 1.008 RESID 51 (R): CB 29.239 29.239 30.068 -0.829 RESID 51 (R): H 8.050 8.050 7.965 0.085 RESID 52 (A): N 122.617 122.617 122.130 0.487 RESID 52 (A): HA 4.198 4.198 4.165 0.033 RESID 52 (A): C 179.455 179.455 179.540 -0.085 RESID 52 (A): CA 54.248 54.248 55.233 -0.985 RESID 52 (A): CB 17.359 17.359 18.266 -0.907 RESID 52 (A): H 8.776 8.776 8.416 0.360 RESID 53 (K): N 115.660 115.660 118.704 -3.044 RESID 53 (K): HA 3.809 3.809 3.987 -0.178 RESID 53 (K): C 179.741 179.741 178.978 0.763 RESID 53 (K): CA 60.418 60.418 59.939 0.479 RESID 53 (K): CB 32.119 32.119 32.425 -0.306 RESID 53 (K): H 7.559 7.559 7.804 -0.245 RESID 54 (V): N 121.965 121.965 120.050 1.915 RESID 54 (V): HA 3.742 3.742 3.690 0.052 RESID 54 (V): C 179.383 179.383 177.906 1.477 RESID 54 (V): CA 66.732 66.732 66.257 0.475 RESID 54 (V): CB 31.122 31.122 31.534 -0.412 RESID 54 (V): H 7.532 7.532 7.675 -0.143 RESID 55 (S): N 118.423 118.423 116.229 2.194 RESID 55 (S): HA 4.189 4.189 4.089 0.100 RESID 55 (S): C 176.311 176.311 176.680 -0.369 RESID 55 (S): CA 62.031 62.031 61.808 0.223 RESID 55 (S): CB 62.481 62.481 63.074 -0.593 RESID 55 (S): H 8.796 8.796 8.707 0.089 RESID 56 (A): N 121.540 121.540 123.983 -2.443 RESID 56 (A): HA 3.988 3.988 4.143 -0.155 RESID 56 (A): C 178.860 178.860 179.263 -0.403 RESID 56 (A): CA 55.387 55.387 54.551 0.836 RESID 56 (A): CB 17.976 17.976 18.613 -0.637 RESID 56 (A): H 8.946 8.946 8.118 0.828 RESID 57 (S): N 113.374 113.374 114.185 -0.811 RESID 57 (S): HA 4.383 4.383 4.199 0.184 RESID 57 (S): C 177.322 177.322 176.676 0.646 RESID 57 (S): CA 62.036 62.036 61.933 0.103 RESID 57 (S): CB 62.812 62.812 62.906 -0.094 RESID 57 (S): H 7.914 7.914 7.804 0.110 RESID 58 (E): N 121.798 121.798 120.906 0.892 RESID 58 (E): HA 4.157 4.157 4.105 0.052 RESID 58 (E): C 180.669 180.669 179.080 1.589 RESID 58 (E): CA 59.268 59.268 59.018 0.250 RESID 58 (E): CB 32.639 32.639 29.409 3.230 RESID 58 (E): H 8.141 8.141 8.050 0.091 RESID 59 (I): N 122.257 122.257 119.397 2.860 RESID 59 (I): HA 3.788 3.788 3.821 -0.033 RESID 59 (I): C 177.566 177.566 178.037 -0.471 RESID 59 (I): CA 65.564 65.564 64.266 1.298 RESID 59 (I): CB 36.539 36.539 37.765 -1.226 RESID 59 (I): H 8.048 8.048 7.418 0.630 RESID 60 (L): N 117.387 117.387 119.694 -2.307 RESID 60 (L): HA 4.182 4.182 4.137 0.045 RESID 60 (L): C 180.571 180.571 178.433 2.138 RESID 60 (L): CA 57.879 57.879 57.645 0.234 RESID 60 (L): CB 40.654 40.654 41.271 -0.617 RESID 60 (L): H 7.680 7.680 7.841 -0.161 RESID 61 (N): N 115.815 115.815 118.050 -2.235 RESID 61 (N): HA 4.878 4.878 4.595 0.283 RESID 61 (N): C 176.499 176.499 176.907 -0.408 RESID 61 (N): CA 54.041 54.041 55.486 -1.445 RESID 61 (N): CB 38.248 38.248 38.785 -0.537 RESID 61 (N): H 7.649 7.649 7.925 -0.276 RESID 62 (V): N 113.212 113.212 121.440 -8.228 RESID 62 (V): HA 4.478 4.478 4.042 0.436 RESID 62 (V): C 177.001 177.001 177.135 -0.134 RESID 62 (V): CA 63.379 63.379 64.629 -1.250 RESID 62 (V): CB 31.839 31.839 31.952 -0.113 RESID 62 (V): H 8.077 8.077 7.821 0.256 RESID 63 (K): N 122.802 122.802 120.572 2.230 RESID 63 (K): HA 3.284 3.284 3.575 -0.291 RESID 63 (K): C 177.215 177.215 178.083 -0.868 RESID 63 (K): CA 58.637 58.637 59.147 -0.510 RESID 63 (K): CB 31.376 31.376 31.661 -0.285 RESID 63 (K): H 7.065 7.065 7.370 -0.305 RESID 64 (Q): N 115.109 115.109 116.865 -1.756 RESID 64 (Q): HA 4.067 4.067 3.944 0.123 RESID 64 (Q): C 177.275 177.275 178.599 -1.324 RESID 64 (Q): CA 58.142 58.142 58.012 0.130 RESID 64 (Q): CB 27.096 27.096 28.034 -0.938 RESID 64 (Q): H 7.633 7.633 7.775 -0.142 RESID 65 (F): N 117.172 117.172 118.505 -1.333 RESID 65 (F): HA 4.327 4.327 4.249 0.078 RESID 65 (F): C 177.929 177.929 177.137 0.792 RESID 65 (F): CA 58.959 58.959 61.632 -2.673 RESID 65 (F): CB 39.117 39.117 38.668 0.449 RESID 65 (F): H 7.171 7.171 8.084 -0.913 RESID 66 (I): N 120.163 120.163 120.020 0.143 RESID 66 (I): HA 3.263 3.263 3.624 -0.361 RESID 66 (I): C 174.811 174.811 178.422 -3.611 RESID 66 (I): CA 65.540 65.540 64.838 0.702 RESID 66 (I): CB 37.624 37.624 37.541 0.083 RESID 66 (I): H 7.381 7.381 7.562 -0.181 RESID 67 (D): N 112.431 112.431 121.381 -8.950 RESID 67 (D): HA 4.223 4.223 4.421 -0.198 RESID 67 (D): C 177.672 177.672 177.795 -0.123 RESID 67 (D): CA 57.242 57.242 56.643 0.599 RESID 67 (D): CB 39.807 39.807 40.801 -0.994 RESID 67 (D): H 7.014 7.014 7.783 -0.769 RESID 68 (R): N 113.824 113.824 116.452 -2.628 RESID 68 (R): HA 4.257 4.257 4.146 0.111 RESID 68 (R): C 174.692 174.692 175.220 -0.528 RESID 68 (R): CA 55.374 55.374 56.229 -0.855 RESID 68 (R): CB 31.191 31.191 30.431 0.760 RESID 68 (R): H 6.901 6.901 7.541 -0.640 RESID 69 (K): N 118.878 118.878 115.290 3.588 RESID 69 (K): HA 4.238 4.238 3.006 1.232 RESID 69 (K): C 174.137 174.137 174.963 -0.826 RESID 69 (K): CA 56.617 56.617 56.435 0.182 RESID 69 (K): CB 28.499 28.499 29.092 -0.593 RESID 69 (K): H 7.576 7.576 7.449 0.127 RESID 70 (A): N 122.931 122.931 121.071 1.860 RESID 70 (A): HA 4.576 4.576 4.194 0.382 RESID 70 (A): C 177.429 177.429 177.538 -0.109 RESID 70 (A): CA 48.979 48.979 50.752 -1.773 RESID 70 (A): CB 17.116 17.116 17.087 0.029 RESID 70 (A): H 8.021 8.021 7.821 0.200 RESID 71 (W): N 119.538 119.538 122.999 -3.461 RESID 71 (W): HA 4.464 4.464 4.292 0.172 RESID 71 (W): C 175.088 175.088 176.612 -1.524 RESID 71 (W): CA 61.247 61.247 60.622 0.625 RESID 71 (W): CB 27.683 27.683 27.378 0.305 RESID 71 (W): H 7.039 7.039 7.257 -0.218 RESID 72 (P): C 179.767 179.767 177.397 2.370 RESID 72 (P): CA 65.943 65.943 64.894 1.049 RESID 72 (P): CB 29.987 29.987 31.388 -1.401 RESID 74 (L): HA 3.888 3.888 3.718 0.170 RESID 74 (L): CA 53.960 53.960 57.910 -3.950 RESID 74 (L): CB 42.570 42.570 41.627 0.943 RESID 74 (L): H 7.243 7.243 8.684 -1.441 RESID 75 (Q): N 112.641 112.641 115.236 -2.595 RESID 75 (Q): HA 3.960 3.960 3.936 0.024 RESID 75 (Q): C 177.566 177.566 177.422 0.144 RESID 75 (Q): CA 62.216 62.216 58.465 3.751 RESID 75 (Q): H 7.778 7.778 8.004 -0.226 RESID 76 (N): N 122.906 122.906 119.509 3.397 RESID 76 (N): HA 4.476 4.476 4.567 -0.091 RESID 76 (N): C 179.848 179.848 176.785 3.063 RESID 76 (N): CA 58.720 58.720 55.620 3.100 RESID 76 (N): CB 36.814 36.814 39.274 -2.460 RESID 76 (N): H 7.840 7.840 7.594 0.246 RESID 77 (D): N 122.220 122.220 122.135 0.085 RESID 77 (D): HA 4.456 4.456 4.293 0.163 RESID 77 (D): C 178.326 178.326 178.401 -0.075 RESID 77 (D): CA 58.238 58.238 57.095 1.143 RESID 77 (D): CB 41.976 41.976 40.524 1.452 RESID 77 (D): H 8.751 8.751 8.292 0.459 RESID 78 (L): N 117.943 117.943 119.449 -1.506 RESID 78 (L): HA 4.011 4.011 3.872 0.139 RESID 78 (L): C 178.037 178.037 179.042 -1.005 RESID 78 (L): CA 58.337 58.337 58.508 -0.171 RESID 78 (L): CB 43.220 43.220 41.834 1.385 RESID 78 (L): H 8.679 8.679 7.981 0.698 RESID 79 (R): N 115.864 115.864 118.549 -2.685 RESID 79 (R): HA 3.986 3.986 4.046 -0.060 RESID 79 (R): C 179.640 179.640 178.960 0.680 RESID 79 (R): CA 59.449 59.449 58.978 0.471 RESID 79 (R): CB 30.038 30.038 29.998 0.040 RESID 79 (R): H 8.019 8.019 7.360 0.659 RESID 80 (L): N 120.372 120.372 121.628 -1.256 RESID 80 (L): HA 3.921 3.921 4.139 -0.218 RESID 80 (L): C 178.661 178.661 179.844 -1.183 RESID 80 (L): CA 57.886 57.886 58.160 -0.274 RESID 80 (L): CB 42.408 42.408 41.773 0.636 RESID 80 (L): H 7.417 7.417 8.356 -0.939 RESID 81 (R): N 114.977 114.977 118.674 -3.697 RESID 81 (R): HA 3.915 3.915 4.030 -0.115 RESID 81 (R): C 179.411 179.411 178.463 0.948 RESID 81 (R): CA 57.912 57.912 59.604 -1.692 RESID 81 (R): CB 29.374 29.374 29.995 -0.621 RESID 81 (R): H 8.397 8.397 8.387 0.010 RESID 82 (A): N 119.805 119.805 122.177 -2.372 RESID 82 (A): HA 4.181 4.181 3.961 0.220 RESID 82 (A): C 179.414 179.414 179.398 0.016 RESID 82 (A): CA 55.488 55.488 55.306 0.182 RESID 82 (A): CB 18.698 18.698 18.088 0.610 RESID 82 (A): H 9.140 9.140 8.290 0.850 RESID 83 (S): N 114.702 114.702 115.565 -0.863 RESID 83 (S): HA 4.253 4.253 4.185 0.068 RESID 83 (S): C 179.787 179.787 176.666 3.121 RESID 83 (S): CA 61.927 61.927 61.655 0.272 RESID 83 (S): CB 62.704 62.704 62.723 -0.019 RESID 83 (S): H 7.751 7.751 8.171 -0.420 RESID 84 (Y): N 113.337 113.337 123.901 -10.564 RESID 84 (Y): HA 3.286 3.286 4.372 -1.086 RESID 84 (Y): C 175.253 175.253 177.855 -2.602 RESID 84 (Y): CA 59.142 59.142 62.787 -3.645 RESID 84 (Y): CB 42.023 42.023 38.487 3.536 RESID 84 (Y): H 7.045 7.045 7.947 -0.902 RESID 85 (L): N 121.592 121.592 120.231 1.361 RESID 85 (L): HA 3.793 3.793 4.166 -0.373 RESID 85 (L): C 177.337 177.337 178.735 -1.398 RESID 85 (L): CA 59.137 59.137 57.776 1.361 RESID 85 (L): CB 41.724 41.724 41.723 0.001 RESID 85 (L): H 7.817 7.817 7.951 -0.134 RESID 86 (R): N 115.275 115.275 119.232 -3.957 RESID 86 (R): HA 3.836 3.836 3.917 -0.081 RESID 86 (R): C 178.060 178.060 179.034 -0.974 RESID 86 (R): CA 60.211 60.211 59.230 0.981 RESID 86 (R): CB 30.005 30.005 29.602 0.404 RESID 86 (R): H 8.091 8.091 8.301 -0.210 RESID 87 (Y): N 115.945 115.945 119.112 -3.167 RESID 87 (Y): HA 4.340 4.340 4.190 0.150 RESID 87 (Y): C 177.599 177.599 178.338 -0.739 RESID 87 (Y): CA 56.443 56.443 61.283 -4.840 RESID 87 (Y): CB 38.864 38.864 37.784 1.080 RESID 87 (Y): H 8.164 8.164 8.056 0.108 RESID 88 (D): N 120.649 120.649 119.751 0.898 RESID 88 (D): HA 4.440 4.440 4.387 0.053 RESID 88 (D): C 178.265 178.265 178.725 -0.460 RESID 88 (D): CA 57.924 57.924 57.559 0.365 RESID 88 (D): CB 42.144 42.144 40.831 1.313 RESID 88 (D): H 8.021 8.021 8.102 -0.081 RESID 89 (L): N 118.115 118.115 120.643 -2.528 RESID 89 (L): HA 4.003 4.003 4.109 -0.106 RESID 89 (L): C 178.075 178.075 178.077 -0.002 RESID 89 (L): CA 58.794 58.794 57.064 1.730 RESID 89 (L): CB 42.181 42.181 41.733 0.448 RESID 89 (L): H 8.665 8.665 8.714 -0.049 RESID 90 (K): N 115.802 115.802 117.381 -1.579 RESID 90 (K): HA 3.980 3.980 4.085 -0.105 RESID 90 (K): C 179.669 179.669 177.937 1.732 RESID 90 (K): CA 60.118 60.118 58.672 1.446 RESID 90 (K): CB 31.763 31.763 31.792 -0.029 RESID 90 (K): H 8.002 8.002 7.759 0.243 RESID 91 (T): N 117.273 117.273 115.145 2.128 RESID 91 (T): HA 3.838 3.838 4.275 -0.437 RESID 91 (T): C 179.536 179.536 176.274 3.262 RESID 91 (T): CA 66.719 66.719 65.337 1.382 RESID 91 (T): CB 68.426 68.426 69.462 -1.036 RESID 91 (T): H 7.365 7.365 7.578 -0.213 RESID 92 (V): N 118.866 118.866 122.760 -3.894 RESID 92 (V): HA 3.419 3.419 3.793 -0.374 RESID 92 (V): C 178.807 178.807 178.546 0.261 RESID 92 (V): CA 67.210 67.210 66.581 0.629 RESID 92 (V): CB 32.308 32.308 30.977 1.331 RESID 92 (V): H 7.964 7.964 7.902 0.062 RESID 93 (I): N 118.869 118.869 113.232 5.637 RESID 93 (I): HA 3.378 3.378 3.832 -0.454 RESID 93 (I): C 178.037 178.037 176.439 1.598 RESID 93 (I): CA 66.531 66.531 63.847 2.684 RESID 93 (I): CB 38.361 38.361 36.627 1.734 RESID 93 (I): H 8.976 8.976 7.793 1.183 RESID 94 (S): N 112.225 112.225 116.605 -4.380 RESID 94 (S): HA 4.195 4.195 4.314 -0.119 RESID 94 (S): C 174.264 174.264 175.842 -1.578 RESID 94 (S): CA 61.516 61.516 60.300 1.216 RESID 94 (S): CB 62.949 62.949 63.180 -0.231 RESID 94 (S): H 7.757 7.757 7.929 -0.172 RESID 95 (A): N 121.015 121.015 124.725 -3.710 RESID 95 (A): HA 4.556 4.556 4.114 0.442 RESID 95 (A): C 177.789 177.789 177.513 0.276 RESID 95 (A): CA 51.612 51.612 54.404 -2.792 RESID 95 (A): CB 19.864 19.864 19.250 0.614 RESID 95 (A): H 7.159 7.159 7.901 -0.742 RESID 96 (K): N 120.570 120.570 116.589 3.981 RESID 96 (K): HA 3.883 3.883 4.647 -0.764 RESID 96 (K): C 174.077 174.077 174.446 -0.369 RESID 96 (K): CA 53.400 53.400 52.780 0.620 RESID 96 (K): CB 32.224 32.224 32.545 -0.322 RESID 96 (K): H 7.439 7.439 8.091 -0.652 RESID 97 (P): HA 4.548 4.548 4.840 -0.292 RESID 97 (P): C 177.275 177.275 176.466 0.809 RESID 97 (P): CA 62.529 62.529 63.025 -0.496 RESID 97 (P): CB 32.498 32.498 31.584 0.914 RESID 98 (K): N 120.567 120.567 120.370 0.197 RESID 98 (K): HA 3.842 3.842 4.398 -0.556 RESID 98 (K): C 178.098 178.098 177.707 0.391 RESID 98 (K): CA 60.907 60.907 56.573 4.334 RESID 98 (K): CB 32.911 32.911 32.236 0.675 RESID 98 (K): H 8.627 8.627 7.654 0.973 RESID 99 (D): N 117.836 117.836 120.128 -2.292 RESID 99 (D): HA 4.491 4.491 4.428 0.063 RESID 99 (D): C 178.051 178.051 178.494 -0.443 RESID 99 (D): CA 57.211 57.211 57.261 -0.050 RESID 99 (D): CB 39.740 39.740 40.801 -1.061 RESID 99 (D): H 8.946 8.946 8.370 0.576 RESID 100 (E): N 120.622 120.622 118.673 1.949 RESID 100 (E): HA 4.331 4.331 4.091 0.240 RESID 100 (E): C 178.194 178.194 178.481 -0.287 RESID 100 (E): CA 57.991 57.991 58.474 -0.483 RESID 100 (E): CB 31.097 31.097 28.885 2.212 RESID 100 (E): H 7.844 7.844 8.676 -0.832 RESID 101 (K): N 120.722 120.722 120.461 0.261 RESID 101 (K): HA 3.845 3.845 4.019 -0.174 RESID 101 (K): C 178.250 178.250 178.694 -0.444 RESID 101 (K): CA 60.617 60.617 59.198 1.419 RESID 101 (K): CB 32.857 32.857 32.033 0.824 RESID 101 (K): H 8.340 8.340 7.544 0.796 RESID 102 (K): N 117.984 117.984 118.597 -0.613 RESID 102 (K): HA 4.118 4.118 4.160 -0.042 RESID 102 (K): C 179.027 179.027 178.921 0.106 RESID 102 (K): CA 59.678 59.678 58.651 1.027 RESID 102 (K): CB 32.471 32.471 31.849 0.622 RESID 102 (K): H 7.837 7.837 7.536 0.301 RESID 103 (S): N 113.241 113.241 116.199 -2.958 RESID 103 (S): HA 4.307 4.307 4.199 0.108 RESID 103 (S): C 177.670 177.670 176.642 1.028 RESID 103 (S): CA 61.695 61.695 61.546 0.149 RESID 103 (S): CB 62.531 62.531 62.800 -0.269 RESID 103 (S): H 7.995 7.995 7.427 0.568 RESID 104 (L): N 121.281 121.281 121.489 -0.208 RESID 104 (L): HA 4.242 4.242 3.975 0.267 RESID 104 (L): C 179.883 179.883 178.887 0.996 RESID 104 (L): CA 57.958 57.958 57.901 0.056 RESID 104 (L): CB 41.934 41.934 41.805 0.129 RESID 104 (L): H 8.066 8.066 8.585 -0.519 RESID 105 (Q): N 122.396 122.396 118.929 3.467 RESID 105 (Q): HA 4.069 4.069 3.952 0.117 RESID 105 (Q): C 178.833 178.833 178.693 0.140 RESID 105 (Q): CA 59.586 59.586 59.075 0.510 RESID 105 (Q): CB 28.160 28.160 28.517 -0.357 RESID 105 (Q): H 8.965 8.965 7.745 1.220 RESID 106 (E): N 120.590 120.590 120.837 -0.247 RESID 106 (E): HA 4.138 4.138 4.103 0.035 RESID 106 (E): C 179.631 179.631 179.538 0.093 RESID 106 (E): CA 59.582 59.582 59.278 0.305 RESID 106 (E): CB 29.476 29.476 29.634 -0.158 RESID 106 (E): H 8.199 8.199 7.755 0.444 RESID 107 (L): N 119.888 119.888 120.616 -0.728 RESID 107 (L): HA 4.150 4.150 4.030 0.120 RESID 107 (L): C 179.661 179.661 178.921 0.740 RESID 107 (L): CA 57.706 57.706 58.071 -0.364 RESID 107 (L): CB 42.464 42.464 41.565 0.899 RESID 107 (L): H 7.953 7.953 7.909 0.044 RESID 108 (T): N 115.260 115.260 115.330 -0.070 RESID 108 (T): HA 4.299 4.299 3.979 0.320 RESID 108 (T): C 176.166 176.166 177.093 -0.927 RESID 108 (T): CA 67.673 67.673 67.086 0.587 RESID 108 (T): CB 67.465 67.465 68.400 -0.935 RESID 108 (T): H 8.645 8.645 8.525 0.120 RESID 109 (S): N 118.325 118.325 117.093 1.232 RESID 109 (S): HA 4.151 4.151 4.238 -0.087 RESID 109 (S): C 177.444 177.444 176.707 0.737 RESID 109 (S): CA 61.720 61.720 61.456 0.264 RESID 109 (S): CB 62.277 62.277 62.804 -0.527 RESID 109 (S): H 8.285 8.285 8.080 0.205 RESID 110 (K): N 122.423 122.423 123.335 -0.912 RESID 110 (K): HA 4.128 4.128 4.133 -0.005 RESID 110 (K): C 178.884 178.884 178.832 0.052 RESID 110 (K): CA 59.819 59.819 58.940 0.879 RESID 110 (K): CB 32.401 32.401 32.203 0.199 RESID 110 (K): H 7.582 7.582 7.988 -0.406 RESID 111 (L): N 120.270 120.270 120.664 -0.394 RESID 111 (L): HA 4.086 4.086 4.021 0.065 RESID 111 (L): C 177.917 177.917 178.225 -0.308 RESID 111 (L): CA 57.832 57.832 58.058 -0.226 RESID 111 (L): CB 41.085 41.085 42.208 -1.123 RESID 111 (L): H 7.947 7.947 8.219 -0.272 RESID 112 (F): N 116.713 116.713 116.072 0.641 RESID 112 (F): HA 4.296 4.296 4.300 -0.004 RESID 112 (F): C 177.965 177.965 177.810 0.155 RESID 112 (F): CA 62.640 62.640 60.966 1.674 RESID 112 (F): CB 37.213 37.213 38.135 -0.922 RESID 112 (F): H 8.697 8.697 8.041 0.656 RESID 113 (S): N 116.862 116.862 115.480 1.382 RESID 113 (S): HA 4.470 4.470 4.214 0.256 RESID 113 (S): C 176.759 176.759 176.909 -0.150 RESID 113 (S): CA 62.121 62.121 61.813 0.308 RESID 113 (S): CB 62.139 62.139 62.633 -0.494 RESID 113 (S): H 8.110 8.110 7.617 0.493 RESID 114 (S): N 119.109 119.109 118.042 1.067 RESID 114 (S): HA 4.295 4.295 4.492 -0.197 RESID 114 (S): C 176.318 176.318 176.791 -0.473 RESID 114 (S): CA 62.939 62.939 61.687 1.252 RESID 114 (S): CB 63.178 63.178 62.913 0.265 RESID 114 (S): H 8.165 8.165 7.678 0.487 RESID 115 (I): N 123.838 123.838 123.043 0.795 RESID 115 (I): HA 3.641 3.641 3.740 -0.099 RESID 115 (I): C 179.528 179.528 177.734 1.794 RESID 115 (I): CA 66.148 66.148 63.875 2.273 RESID 115 (I): CB 37.727 37.727 36.743 0.984 RESID 115 (I): H 8.135 8.135 7.547 0.588 RESID 116 (D): N 120.581 120.581 120.498 0.083 RESID 116 (D): HA 4.439 4.439 4.374 0.065 RESID 116 (D): C 179.669 179.669 178.613 1.056 RESID 116 (D): CA 57.699 57.699 57.788 -0.090 RESID 116 (D): CB 39.584 39.584 40.961 -1.377 RESID 116 (D): H 8.131 8.131 8.122 0.009 RESID 117 (N): N 119.439 119.439 119.029 0.410 RESID 117 (N): HA 4.320 4.320 4.238 0.082 RESID 117 (N): C 177.334 177.334 177.233 0.101 RESID 117 (N): CA 55.653 55.653 55.845 -0.192 RESID 117 (N): CB 36.116 36.116 38.145 -2.029 RESID 117 (N): H 7.953 7.953 7.608 0.345 RESID 118 (L): N 125.510 125.510 121.555 3.955 RESID 118 (L): HA 4.244 4.244 4.153 0.091 RESID 118 (L): C 176.811 176.811 177.945 -1.134 RESID 118 (L): CA 57.769 57.769 57.840 -0.071 RESID 118 (L): CB 40.877 40.877 42.211 -1.334 RESID 118 (L): H 8.352 8.352 8.305 0.047 RESID 119 (D): N 120.222 120.222 120.146 0.076 RESID 119 (D): HA 4.125 4.125 4.277 -0.152 RESID 119 (D): C 178.310 178.310 178.000 0.310 RESID 119 (D): CA 57.940 57.940 57.559 0.381 RESID 119 (D): CB 41.848 41.848 40.795 1.053 RESID 119 (D): H 8.579 8.579 8.584 -0.005 RESID 120 (H): N 117.587 117.587 118.971 -1.384 RESID 120 (H): HA 4.115 4.115 4.287 -0.172 RESID 120 (H): C 176.573 176.573 177.624 -1.051 RESID 120 (H): CA 60.844 60.844 59.922 0.922 RESID 120 (H): CB 29.010 29.010 29.669 -0.659 RESID 120 (H): H 8.170 8.170 8.099 0.071 RESID 121 (A): N 121.398 121.398 121.510 -0.112 RESID 121 (A): HA 3.994 3.994 4.091 -0.097 RESID 121 (A): C 178.239 178.239 179.082 -0.843 RESID 121 (A): CA 54.800 54.800 55.143 -0.343 RESID 121 (A): CB 17.844 17.844 18.221 -0.377 RESID 121 (A): H 8.168 8.168 8.265 -0.097 RESID 122 (A): N 117.609 117.609 121.182 -3.573 RESID 122 (A): HA 3.871 3.871 4.322 -0.451 RESID 122 (A): C 179.738 179.738 179.848 -0.110 RESID 122 (A): CA 54.459 54.459 55.277 -0.818 RESID 122 (A): CB 19.320 19.320 18.493 0.827 RESID 122 (A): H 7.822 7.822 8.260 -0.438 RESID 123 (K): N 122.148 122.148 117.984 4.164 RESID 123 (K): HA 3.811 3.811 4.056 -0.245 RESID 123 (K): C 178.828 178.828 178.334 0.494 RESID 123 (K): CA 59.565 59.565 58.626 0.939 RESID 123 (K): CB 32.068 32.068 32.622 -0.554 RESID 123 (K): H 8.062 8.062 7.825 0.237 RESID 124 (I): N 108.686 108.686 118.121 -9.435 RESID 124 (I): HA 4.128 4.128 3.919 0.209 RESID 124 (I): C 174.838 174.838 174.583 0.255 RESID 124 (I): CA 61.063 61.063 60.675 0.389 RESID 124 (I): CB 37.200 37.200 38.206 -1.006 RESID 124 (I): H 7.457 7.457 7.745 -0.288 RESID 125 (K): N 120.011 120.011 116.747 3.264 RESID 125 (K): HA 4.294 4.294 2.074 2.220 RESID 125 (K): C 174.814 174.814 174.879 -0.065 RESID 125 (K): CA 55.940 55.940 56.588 -0.648 RESID 125 (K): CB 28.903 28.903 28.154 0.749 RESID 125 (K): H 7.121 7.121 7.162 -0.041 RESID 126 (S): N 111.274 111.274 115.346 -4.072 RESID 126 (S): HA 5.103 5.103 4.807 0.296 RESID 126 (S): C 173.482 173.482 173.620 -0.138 RESID 126 (S): CA 53.133 53.133 54.692 -1.559 RESID 126 (S): CB 63.518 63.518 64.481 -0.963 RESID 126 (S): H 7.274 7.274 7.814 -0.540 RESID 127 (P): HA 4.480 4.480 4.714 -0.234 RESID 127 (P): C 179.083 179.083 178.408 0.675 RESID 127 (P): CA 65.872 65.872 65.303 0.569 RESID 127 (P): CB 32.537 32.537 32.407 0.130 RESID 128 (T): N 109.654 109.654 115.790 -6.136 RESID 128 (T): HA 4.145 4.145 4.092 0.053 RESID 128 (T): C 178.503 178.503 176.537 1.966 RESID 128 (T): CA 65.146 65.146 67.474 -2.328 RESID 128 (T): CB 67.844 67.844 68.010 -0.166 RESID 128 (T): H 7.833 7.833 8.288 -0.455 RESID 129 (E): N 122.672 122.672 120.955 1.717 RESID 129 (E): HA 4.096 4.096 4.089 0.007 RESID 129 (E): C 178.122 178.122 178.637 -0.515 RESID 129 (E): CA 58.732 58.732 58.825 -0.093 RESID 129 (E): CB 30.403 30.403 29.175 1.228 RESID 129 (E): H 8.077 8.077 7.713 0.364 RESID 130 (A): N 122.154 122.154 123.270 -1.116 RESID 130 (A): HA 4.060 4.060 4.229 -0.169 RESID 130 (A): C 179.145 179.145 179.810 -0.665 RESID 130 (A): CA 55.514 55.514 55.579 -0.065 RESID 130 (A): CB 18.188 18.188 18.359 -0.171 RESID 130 (A): H 8.733 8.733 8.218 0.515 RESID 131 (E): N 117.714 117.714 118.182 -0.468 RESID 131 (E): HA 4.073 4.073 4.120 -0.047 RESID 131 (E): C 179.714 179.714 178.924 0.790 RESID 131 (E): CA 60.181 60.181 59.444 0.737 RESID 131 (E): CB 29.454 29.454 29.546 -0.091 RESID 131 (E): H 8.348 8.348 8.486 -0.138 RESID 132 (K): N 120.922 120.922 120.932 -0.010 RESID 132 (K): HA 4.042 4.042 3.987 0.055 RESID 132 (K): C 180.047 180.047 179.324 0.723 RESID 132 (K): CA 59.034 59.034 59.505 -0.471 RESID 132 (K): CB 32.176 32.176 32.355 -0.179 RESID 132 (K): H 7.595 7.595 7.920 -0.325 RESID 133 (Y): N 116.687 116.687 117.167 -0.480 RESID 133 (Y): HA 4.475 4.475 4.365 0.110 RESID 133 (Y): C 179.167 179.167 178.062 1.105 RESID 133 (Y): CA 62.581 62.581 60.116 2.465 RESID 133 (Y): CB 36.957 36.957 38.030 -1.073 RESID 133 (Y): H 8.568 8.568 8.211 0.357 RESID 134 (Y): N 126.966 126.966 122.444 4.522 RESID 134 (Y): HA 4.180 4.180 4.227 -0.047 RESID 134 (Y): C 176.382 176.382 177.614 -1.232 RESID 134 (Y): CA 63.329 63.329 61.322 2.007 RESID 134 (Y): CB 38.054 38.054 38.210 -0.156 RESID 134 (Y): H 9.591 9.591 8.604 0.987 RESID 135 (G): N 106.437 106.437 105.677 0.760 RESID 135 (G): C 177.239 177.239 176.081 1.158 RESID 135 (G): CA 47.426 47.426 47.030 0.396 RESID 135 (G): H 8.182 8.182 8.641 -0.459 RESID 136 (Q): N 119.338 119.338 120.837 -1.499 RESID 136 (Q): HA 4.150 4.150 4.088 0.062 RESID 136 (Q): C 177.682 177.682 178.820 -1.138 RESID 136 (Q): CA 59.093 59.093 58.998 0.095 RESID 136 (Q): CB 28.789 28.789 28.768 0.021 RESID 136 (Q): H 7.615 7.615 7.620 -0.005 RESID 137 (T): N 118.566 118.566 117.381 1.185 RESID 137 (T): HA 4.131 4.131 4.050 0.081 RESID 137 (T): C 177.307 177.307 176.359 0.948 RESID 137 (T): CA 68.317 68.317 66.676 1.641 RESID 137 (T): CB 67.191 67.191 68.404 -1.214 RESID 137 (T): H 8.053 8.053 8.211 -0.158 RESID 138 (V): N 121.457 121.457 121.660 -0.203 RESID 138 (V): HA 3.191 3.191 3.478 -0.287 RESID 138 (V): C 177.718 177.718 177.713 0.005 RESID 138 (V): CA 67.231 67.231 66.606 0.625 RESID 138 (V): CB 31.430 31.430 30.071 1.359 RESID 138 (V): H 8.324 8.324 8.439 -0.115 RESID 139 (S): N 113.316 113.316 115.492 -2.176 RESID 139 (S): HA 4.189 4.189 4.113 0.076 RESID 139 (S): C 177.385 177.385 176.877 0.508 RESID 139 (S): CA 61.748 61.748 62.060 -0.312 RESID 139 (S): CB 62.475 62.475 62.760 -0.285 RESID 139 (S): H 7.481 7.481 7.853 -0.372 RESID 140 (N): N 119.386 119.386 120.574 -1.188 RESID 140 (N): HA 4.546 4.546 4.484 0.062 RESID 140 (N): C 178.003 178.003 178.106 -0.103 RESID 140 (N): CA 55.941 55.941 56.311 -0.370 RESID 140 (N): CB 38.909 38.909 38.373 0.536 RESID 140 (N): H 8.467 8.467 7.902 0.565 RESID 141 (I): N 123.371 123.371 121.275 2.096 RESID 141 (I): HA 3.549 3.549 3.608 -0.059 RESID 141 (I): C 177.242 177.242 177.661 -0.419 RESID 141 (I): CA 65.195 65.195 65.777 -0.582 RESID 141 (I): CB 36.316 36.316 37.753 -1.437 RESID 141 (I): H 9.189 9.189 8.572 0.617 RESID 142 (N): N 119.151 119.151 118.485 0.666 RESID 142 (N): HA 4.445 4.445 4.344 0.101 RESID 142 (N): C 178.762 178.762 177.434 1.328 RESID 142 (N): CA 56.454 56.454 56.559 -0.105 RESID 142 (N): CB 37.264 37.264 38.343 -1.079 RESID 142 (N): H 8.288 8.288 8.380 -0.092 RESID 143 (E): N 119.853 119.853 120.230 -0.377 RESID 143 (E): HA 4.145 4.145 4.035 0.110 RESID 143 (E): C 179.037 179.037 179.264 -0.227 RESID 143 (E): CA 59.643 59.643 59.368 0.275 RESID 143 (E): CB 29.635 29.635 29.795 -0.160 RESID 143 (E): H 7.800 7.800 8.096 -0.296 RESID 144 (V): N 119.901 119.901 120.462 -0.561 RESID 144 (V): HA 3.491 3.491 3.684 -0.193 RESID 144 (V): C 177.908 177.908 178.179 -0.271 RESID 144 (V): CA 66.941 66.941 66.277 0.664 RESID 144 (V): CB 31.571 31.571 31.815 -0.244 RESID 144 (V): H 7.919 7.919 8.122 -0.203 RESID 145 (L): N 118.426 118.426 119.861 -1.435 RESID 145 (L): HA 3.916 3.916 4.044 -0.128 RESID 145 (L): C 180.097 180.097 179.119 0.978 RESID 145 (L): CA 58.156 58.156 57.723 0.433 RESID 145 (L): CB 40.967 40.967 41.482 -0.515 RESID 145 (L): H 8.982 8.982 8.172 0.810 RESID 146 (A): N 119.677 119.677 121.380 -1.703 RESID 146 (A): HA 4.194 4.194 4.012 0.182 RESID 146 (A): C 179.476 179.476 179.548 -0.072 RESID 146 (A): CA 54.735 54.735 55.055 -0.320 RESID 146 (A): CB 17.929 17.929 18.237 -0.308 RESID 146 (A): H 7.513 7.513 8.237 -0.724 RESID 147 (K): N 116.071 116.071 117.397 -1.326 RESID 147 (K): HA 4.381 4.381 4.238 0.143 RESID 147 (K): C 177.596 177.596 177.202 0.394 RESID 147 (K): CA 55.357 55.357 57.520 -2.163 RESID 147 (K): CB 32.716 32.716 32.168 0.548 RESID 147 (K): H 7.600 7.600 7.633 -0.033 RESID 148 (L): N 119.200 119.200 117.263 1.937 RESID 148 (L): HA 4.197 4.197 4.442 -0.245 RESID 148 (L): C 177.001 177.001 176.565 0.436 RESID 148 (L): CA 55.952 55.952 54.183 1.769 RESID 148 (L): CB 42.332 42.332 42.354 -0.022 RESID 148 (L): H 7.664 7.664 7.379 0.285 N HA C CA CB H RESID 3 (R): 3.248 -0.081 0.711 0.290 0.732 0.442 RESID 4 (P): ----- -0.113 0.494 0.211 -1.084 ----- RESID 5 (I): 6.170 -0.415 -1.156 1.695 -2.288 -0.305 RESID 6 (V): 5.292 0.315 -1.477 -3.671 1.374 -0.251 RESID 7 (V): 7.888 0.201 -0.245 -0.596 0.497 0.637 RESID 8 (G): 7.887 ----- -0.632 -0.475 ----- 0.705 RESID 9 (P): ----- ----- -0.893 -0.051 -0.123 ----- RESID 10 (P): ----- ----- -1.131 -0.463 -0.697 ----- RESID 11 (P): ----- ----- -0.784 -0.056 0.182 ----- RESID 12 (P): ----- -0.057 -1.294 -0.221 -0.594 ----- RESID 13 (L): 6.041 0.337 0.460 -0.934 1.760 -0.559 RESID 14 (S): 3.474 -0.261 -0.056 0.475 -1.300 0.756 RESID 15 (G): 1.637 ----- 1.022 0.525 ----- 0.866 RESID 16 (G): 1.285 ----- 0.027 0.175 ----- -0.162 RESID 17 (L): 3.827 0.496 0.411 -1.038 -0.522 0.024 RESID 18 (P): ----- 0.109 0.164 0.868 -0.540 ----- RESID 19 (G): 0.479 ----- 0.659 0.206 ----- 0.028 RESID 20 (T): -4.065 -0.263 0.019 1.249 0.040 0.317 RESID 21 (E): 0.198 0.407 1.006 -1.375 1.683 -0.275 RESID 22 (N): 1.846 -0.191 2.008 0.493 -2.664 0.402 RESID 23 (S): 3.284 -0.189 1.372 0.649 0.282 -0.221 RESID 24 (D): -0.012 0.038 0.996 1.277 -0.678 0.488 RESID 25 (Q): 2.756 -0.278 0.122 1.622 0.417 -0.208 RESID 26 (A): 1.688 0.102 0.295 -1.097 -0.450 -0.642 RESID 27 (R): 1.217 0.315 -0.351 -0.769 1.276 -0.411 RESID 28 (D): 1.068 0.161 -0.874 -1.501 0.815 -0.274 RESID 29 (G): 1.744 ----- -0.606 -0.812 ----- -0.144 RESID 30 (T): -0.033 -0.192 0.248 0.963 0.714 0.542 RESID 31 (L): 0.654 0.191 -0.435 -1.206 0.416 0.566 RESID 32 (P): ----- -0.067 -0.127 0.806 -0.623 ----- RESID 33 (Y): -1.930 -0.306 0.171 3.934 2.519 -0.166 RESID 34 (T): 3.925 0.547 0.886 -1.307 2.578 -0.358 RESID 35 (K): 1.284 0.008 ----- -1.835 -0.263 0.187 RESID 36 (D): ----- 0.149 0.308 0.889 2.852 -0.997 RESID 37 (R): -1.952 -0.239 0.606 2.068 0.839 1.342 RESID 38 (F): 1.155 -0.125 1.109 1.571 1.401 0.446 RESID 39 (Y): 2.735 0.044 2.633 -1.857 2.327 0.205 RESID 40 (L): -0.355 -0.314 ----- 1.839 -2.131 1.404 RESID 41 (Q): ----- ----- -0.027 1.009 -0.667 ----- RESID 42 (P): ----- 0.117 0.196 0.566 0.169 ----- RESID 43 (L): 1.227 0.069 -1.166 -0.669 2.548 0.174 RESID 44 (P): ----- ----- -1.135 0.150 -0.312 ----- RESID 45 (P): ----- -0.305 -0.107 1.629 0.579 ----- RESID 46 (T): -0.354 -0.106 -0.051 0.572 -0.462 0.502 RESID 47 (E): 1.355 -0.175 1.039 1.129 0.508 -0.069 RESID 48 (A): 3.098 -0.127 0.116 0.236 -0.237 1.498 RESID 49 (A): -1.943 -0.169 -1.058 0.245 -0.368 -0.078 RESID 50 (Q): -3.166 0.061 -0.148 -0.935 -1.047 -0.732 RESID 51 (R): 2.654 -0.131 0.053 1.008 -0.829 0.085 RESID 52 (A): 0.487 0.033 -0.085 -0.985 -0.907 0.360 RESID 53 (K): -3.044 -0.178 0.763 0.479 -0.306 -0.245 RESID 54 (V): 1.915 0.052 1.477 0.475 -0.412 -0.143 RESID 55 (S): 2.194 0.100 -0.369 0.223 -0.593 0.089 RESID 56 (A): -2.443 -0.155 -0.403 0.836 -0.637 0.828 RESID 57 (S): -0.811 0.184 0.646 0.103 -0.094 0.110 RESID 58 (E): 0.892 0.052 1.589 0.250 3.230 0.091 RESID 59 (I): 2.860 -0.033 -0.471 1.298 -1.226 0.630 RESID 60 (L): -2.307 0.045 2.138 0.234 -0.617 -0.161 RESID 61 (N): -2.235 0.283 -0.408 -1.445 -0.537 -0.276 RESID 62 (V): -8.228 0.436 -0.134 -1.250 -0.113 0.256 RESID 63 (K): 2.230 -0.291 -0.868 -0.510 -0.285 -0.305 RESID 64 (Q): -1.756 0.123 -1.324 0.130 -0.938 -0.142 RESID 65 (F): -1.333 0.078 0.792 -2.673 0.449 -0.913 RESID 66 (I): 0.143 -0.361 -3.611 0.702 0.083 -0.181 RESID 67 (D): -8.950 -0.198 -0.123 0.599 -0.994 -0.769 RESID 68 (R): -2.628 0.111 -0.528 -0.855 0.760 -0.640 RESID 69 (K): 3.588 1.232 -0.826 0.182 -0.593 0.127 RESID 70 (A): 1.860 0.382 -0.109 -1.773 0.029 0.200 RESID 71 (W): -3.461 0.172 -1.524 0.625 0.305 -0.218 RESID 72 (P): ----- ----- 2.370 1.049 -1.401 ----- RESID 74 (L): ----- 0.170 ----- -3.950 0.943 -1.441 RESID 75 (Q): -2.595 0.024 0.144 3.751 ----- -0.226 RESID 76 (N): 3.397 -0.091 3.063 3.100 -2.460 0.246 RESID 77 (D): 0.085 0.163 -0.075 1.143 1.452 0.459 RESID 78 (L): -1.506 0.139 -1.005 -0.171 1.385 0.698 RESID 79 (R): -2.685 -0.060 0.680 0.471 0.040 0.659 RESID 80 (L): -1.256 -0.218 -1.183 -0.274 0.636 -0.939 RESID 81 (R): -3.697 -0.115 0.948 -1.692 -0.621 0.010 RESID 82 (A): -2.372 0.220 0.016 0.182 0.610 0.850 RESID 83 (S): -0.863 0.068 3.121 0.272 -0.019 -0.420 RESID 84 (Y): -10.564 -1.086 -2.602 -3.645 3.536 -0.902 RESID 85 (L): 1.361 -0.373 -1.398 1.361 0.001 -0.134 RESID 86 (R): -3.957 -0.081 -0.974 0.981 0.404 -0.210 RESID 87 (Y): -3.167 0.150 -0.739 -4.840 1.080 0.108 RESID 88 (D): 0.898 0.053 -0.460 0.365 1.313 -0.081 RESID 89 (L): -2.528 -0.106 -0.002 1.730 0.448 -0.049 RESID 90 (K): -1.579 -0.105 1.732 1.446 -0.029 0.243 RESID 91 (T): 2.128 -0.437 3.262 1.382 -1.036 -0.213 RESID 92 (V): -3.894 -0.374 0.261 0.629 1.331 0.062 RESID 93 (I): 5.637 -0.454 1.598 2.684 1.734 1.183 RESID 94 (S): -4.380 -0.119 -1.578 1.216 -0.231 -0.172 RESID 95 (A): -3.710 0.442 0.276 -2.792 0.614 -0.742 RESID 96 (K): 3.981 -0.764 -0.369 0.620 -0.322 -0.652 RESID 97 (P): ----- -0.292 0.809 -0.496 0.914 ----- RESID 98 (K): 0.197 -0.556 0.391 4.334 0.675 0.973 RESID 99 (D): -2.292 0.063 -0.443 -0.050 -1.061 0.576 RESID 100 (E): 1.949 0.240 -0.287 -0.483 2.212 -0.832 RESID 101 (K): 0.261 -0.174 -0.444 1.419 0.824 0.796 RESID 102 (K): -0.613 -0.042 0.106 1.027 0.622 0.301 RESID 103 (S): -2.958 0.108 1.028 0.149 -0.269 0.568 RESID 104 (L): -0.208 0.267 0.996 0.056 0.129 -0.519 RESID 105 (Q): 3.467 0.117 0.140 0.510 -0.357 1.220 RESID 106 (E): -0.247 0.035 0.093 0.305 -0.158 0.444 RESID 107 (L): -0.728 0.120 0.740 -0.364 0.899 0.044 RESID 108 (T): -0.070 0.320 -0.927 0.587 -0.935 0.120 RESID 109 (S): 1.232 -0.087 0.737 0.264 -0.527 0.205 RESID 110 (K): -0.912 -0.005 0.052 0.879 0.199 -0.406 RESID 111 (L): -0.394 0.065 -0.308 -0.226 -1.123 -0.272 RESID 112 (F): 0.641 -0.004 0.155 1.674 -0.922 0.656 RESID 113 (S): 1.382 0.256 -0.150 0.308 -0.494 0.493 RESID 114 (S): 1.067 -0.197 -0.473 1.252 0.265 0.487 RESID 115 (I): 0.795 -0.099 1.794 2.273 0.984 0.588 RESID 116 (D): 0.083 0.065 1.056 -0.090 -1.377 0.009 RESID 117 (N): 0.410 0.082 0.101 -0.192 -2.029 0.345 RESID 118 (L): 3.955 0.091 -1.134 -0.071 -1.334 0.047 RESID 119 (D): 0.076 -0.152 0.310 0.381 1.053 -0.005 RESID 120 (H): -1.384 -0.172 -1.051 0.922 -0.659 0.071 RESID 121 (A): -0.112 -0.097 -0.843 -0.343 -0.377 -0.097 RESID 122 (A): -3.573 -0.451 -0.110 -0.818 0.827 -0.438 RESID 123 (K): 4.164 -0.245 0.494 0.939 -0.554 0.237 RESID 124 (I): -9.435 0.209 0.255 0.389 -1.006 -0.288 RESID 125 (K): 3.264 2.220 -0.065 -0.648 0.749 -0.041 RESID 126 (S): -4.072 0.296 -0.138 -1.559 -0.963 -0.540 RESID 127 (P): ----- -0.234 0.675 0.569 0.130 ----- RESID 128 (T): -6.136 0.053 1.966 -2.328 -0.166 -0.455 RESID 129 (E): 1.717 0.007 -0.515 -0.093 1.228 0.364 RESID 130 (A): -1.116 -0.169 -0.665 -0.065 -0.171 0.515 RESID 131 (E): -0.468 -0.047 0.790 0.737 -0.091 -0.138 RESID 132 (K): -0.010 0.055 0.723 -0.471 -0.179 -0.325 RESID 133 (Y): -0.480 0.110 1.105 2.465 -1.073 0.357 RESID 134 (Y): 4.522 -0.047 -1.232 2.007 -0.156 0.987 RESID 135 (G): 0.760 ----- 1.158 0.396 ----- -0.459 RESID 136 (Q): -1.499 0.062 -1.138 0.095 0.021 -0.005 RESID 137 (T): 1.185 0.081 0.948 1.641 -1.214 -0.158 RESID 138 (V): -0.203 -0.287 0.005 0.625 1.359 -0.115 RESID 139 (S): -2.176 0.076 0.508 -0.312 -0.285 -0.372 RESID 140 (N): -1.188 0.062 -0.103 -0.370 0.536 0.565 RESID 141 (I): 2.096 -0.059 -0.419 -0.582 -1.437 0.617 RESID 142 (N): 0.666 0.101 1.328 -0.105 -1.079 -0.092 RESID 143 (E): -0.377 0.110 -0.227 0.275 -0.160 -0.296 RESID 144 (V): -0.561 -0.193 -0.271 0.664 -0.244 -0.203 RESID 145 (L): -1.435 -0.128 0.978 0.433 -0.515 0.810 RESID 146 (A): -1.703 0.182 -0.072 -0.320 -0.308 -0.724 RESID 147 (K): -1.326 0.143 0.394 -2.163 0.548 -0.033 RESID 148 (L): 1.937 -0.245 0.436 1.769 -0.022 0.285 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 130 Average Difference: -0.059 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 146 Average Difference: -0.023 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 143 Average Difference: -0.121 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.381 ppm Count: 146 Average Difference: -0.174 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 139 Average Difference: -0.057 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 132 Average Difference: -0.066 +/- 0.526 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.496 1.821 RESID 2 (A): HA 4.294 4.294 4.400 -0.106 RESID 2 (A): C 177.285 177.285 177.468 -0.183 RESID 2 (A): CA 52.361 52.361 52.123 0.238 RESID 2 (A): CB 19.135 19.135 19.355 -0.220 RESID 2 (A): H 8.532 8.532 8.093 0.439 RESID 3 (R): N 122.153 122.153 121.432 0.721 RESID 3 (R): HA 4.549 4.549 4.479 0.070 RESID 3 (R): C 174.172 174.172 175.592 -1.420 RESID 3 (R): CA 53.157 53.157 54.279 -1.122 RESID 3 (R): CB 33.689 33.689 30.500 3.189 RESID 3 (R): H 8.365 8.365 8.429 -0.064 RESID 4 (P): HA 4.421 4.421 4.468 -0.047 RESID 4 (P): C 176.611 176.611 175.703 0.908 RESID 4 (P): CA 62.896 62.896 63.242 -0.346 RESID 4 (P): CB 31.678 31.678 30.993 0.685 RESID 5 (I): N 121.708 121.708 119.022 2.686 RESID 5 (I): HA 4.132 4.132 4.214 -0.082 RESID 5 (I): C 176.192 176.192 176.170 0.022 RESID 5 (I): CA 61.082 61.082 60.716 0.366 RESID 5 (I): CB 38.567 38.567 39.163 -0.595 RESID 5 (I): H 8.299 8.299 7.832 0.467 RESID 6 (V): N 125.784 125.784 122.657 3.127 RESID 6 (V): HA 4.143 4.143 4.055 0.088 RESID 6 (V): C 175.804 175.804 176.855 -1.051 RESID 6 (V): CA 62.102 62.102 62.847 -0.745 RESID 6 (V): CB 32.651 32.651 32.763 -0.112 RESID 6 (V): H 8.276 8.276 7.528 0.748 RESID 7 (V): N 125.834 125.834 126.837 -1.003 RESID 7 (V): HA 4.139 4.139 4.015 0.124 RESID 7 (V): C 176.092 176.092 175.794 0.298 RESID 7 (V): CA 62.148 62.148 63.306 -1.157 RESID 7 (V): CB 32.425 32.425 31.959 0.466 RESID 7 (V): H 8.373 8.373 8.366 0.007 RESID 8 (G): N 113.433 113.433 108.939 4.494 RESID 8 (G): C 170.954 170.954 172.622 -1.668 RESID 8 (G): CA 44.175 44.175 43.200 0.975 RESID 8 (G): H 8.329 8.329 7.984 0.345 RESID 9 (P): C 174.457 174.457 175.409 -0.952 RESID 9 (P): CA 61.279 61.279 61.459 -0.180 RESID 9 (P): CB 30.772 30.772 31.610 -0.838 RESID 10 (P): C 174.298 174.298 175.653 -1.355 RESID 10 (P): CA 61.352 61.352 61.821 -0.469 RESID 10 (P): CB 30.301 30.301 30.980 -0.679 RESID 11 (P): C 174.799 174.799 175.781 -0.982 RESID 11 (P): CA 61.382 61.382 61.711 -0.329 RESID 11 (P): CB 30.856 30.856 30.831 0.025 RESID 12 (P): HA 4.420 4.420 4.328 0.092 RESID 12 (P): C 177.050 177.050 178.004 -0.954 RESID 12 (P): CA 62.755 62.755 63.063 -0.308 RESID 12 (P): CB 31.867 31.867 32.375 -0.508 RESID 13 (L): N 122.277 122.277 116.513 5.764 RESID 13 (L): HA 4.318 4.318 4.002 0.316 RESID 13 (L): C 177.667 177.667 176.006 1.661 RESID 13 (L): CA 55.337 55.337 55.275 0.062 RESID 13 (L): CB 42.132 42.132 41.458 0.674 RESID 13 (L): H 8.390 8.390 8.435 -0.045 RESID 14 (S): N 116.217 116.217 115.261 0.956 RESID 14 (S): HA 4.429 4.429 4.508 -0.079 RESID 14 (S): C 175.007 175.007 174.934 0.073 RESID 14 (S): CA 58.305 58.305 58.153 0.152 RESID 14 (S): CB 63.438 63.438 64.237 -0.799 RESID 14 (S): H 8.314 8.314 7.481 0.833 RESID 15 (G): N 110.768 110.768 110.572 0.196 RESID 15 (G): C 174.457 174.457 173.668 0.789 RESID 15 (G): CA 45.504 45.504 44.445 1.059 RESID 15 (G): H 8.436 8.436 8.256 0.180 RESID 16 (G): N 108.501 108.501 105.550 2.951 RESID 16 (G): C 173.717 173.717 173.585 0.132 RESID 16 (G): CA 44.746 44.746 44.628 0.118 RESID 16 (G): H 8.237 8.237 8.260 -0.023 RESID 17 (L): N 122.717 122.717 119.863 2.854 RESID 17 (L): HA 4.572 4.572 4.699 -0.127 RESID 17 (L): C 175.465 175.465 175.023 0.442 RESID 17 (L): CA 53.334 53.334 52.609 0.725 RESID 17 (L): CB 41.527 41.527 41.941 -0.413 RESID 17 (L): H 8.180 8.180 8.341 -0.161 RESID 18 (P): HA 4.425 4.425 4.573 -0.148 RESID 18 (P): C 177.505 177.505 175.870 1.635 RESID 18 (P): CA 63.535 63.535 62.676 0.859 RESID 18 (P): CB 31.827 31.827 32.938 -1.111 RESID 19 (G): N 109.845 109.845 108.781 1.064 RESID 19 (G): C 174.710 174.710 173.726 0.984 RESID 19 (G): CA 45.378 45.378 46.006 -0.628 RESID 19 (G): H 8.614 8.614 8.782 -0.168 RESID 20 (T): N 112.697 112.697 112.554 0.143 RESID 20 (T): HA 4.362 4.362 4.536 -0.174 RESID 20 (T): C 174.913 174.913 174.240 0.673 RESID 20 (T): CA 61.852 61.852 60.423 1.429 RESID 20 (T): CB 69.803 69.803 70.869 -1.066 RESID 20 (T): H 8.011 8.011 7.575 0.436 RESID 21 (E): N 123.233 123.233 120.223 3.010 RESID 21 (E): HA 4.282 4.282 3.870 0.412 RESID 21 (E): C 176.296 176.296 176.815 -0.519 RESID 21 (E): CA 56.965 56.965 57.026 -0.061 RESID 21 (E): CB 29.941 29.941 29.340 0.602 RESID 21 (E): H 8.735 8.735 8.764 -0.029 RESID 22 (N): N 119.605 119.605 117.344 2.261 RESID 22 (N): HA 4.735 4.735 4.493 0.242 RESID 22 (N): C 175.406 175.406 176.108 -0.702 RESID 22 (N): CA 53.283 53.283 54.841 -1.558 RESID 22 (N): CB 38.855 38.855 38.400 0.455 RESID 22 (N): H 8.511 8.511 8.697 -0.186 RESID 23 (S): N 116.810 116.810 113.580 3.230 RESID 23 (S): HA 4.411 4.411 4.289 0.122 RESID 23 (S): C 174.597 174.597 173.185 1.412 RESID 23 (S): CA 58.700 58.700 59.182 -0.482 RESID 23 (S): CB 63.811 63.811 62.254 1.557 RESID 23 (S): H 8.335 8.335 8.416 -0.081 RESID 24 (D): N 122.299 122.299 117.886 4.413 RESID 24 (D): HA 4.574 4.574 4.703 -0.129 RESID 24 (D): C 176.498 176.498 174.876 1.622 RESID 24 (D): CA 54.905 54.905 53.433 1.472 RESID 24 (D): CB 40.902 40.902 41.803 -0.901 RESID 24 (D): H 8.456 8.456 8.088 0.368 RESID 25 (Q): N 120.032 120.032 119.344 0.688 RESID 25 (Q): HA 4.237 4.237 4.357 -0.120 RESID 25 (Q): C 176.011 176.011 175.307 0.704 RESID 25 (Q): CA 56.173 56.173 55.358 0.815 RESID 25 (Q): CB 29.127 29.127 31.183 -2.056 RESID 25 (Q): H 8.188 8.188 8.210 -0.022 RESID 26 (A): N 124.260 124.260 122.516 1.744 RESID 26 (A): HA 4.266 4.266 3.994 0.272 RESID 26 (A): C 178.001 178.001 177.008 0.993 RESID 26 (A): CA 52.623 52.623 52.523 0.101 RESID 26 (A): CB 18.752 18.752 18.145 0.607 RESID 26 (A): H 8.242 8.242 8.438 -0.196 RESID 27 (R): N 120.165 120.165 120.561 -0.396 RESID 27 (R): HA 4.293 4.293 4.193 0.100 RESID 27 (R): C 176.263 176.263 175.780 0.483 RESID 27 (R): CA 56.166 56.166 56.575 -0.409 RESID 27 (R): CB 30.610 30.610 30.930 -0.320 RESID 27 (R): H 8.206 8.206 8.128 0.078 RESID 28 (D): N 120.786 120.786 120.734 0.052 RESID 28 (D): HA 4.578 4.578 4.491 0.087 RESID 28 (D): C 176.867 176.867 176.709 0.158 RESID 28 (D): CA 54.304 54.304 54.623 -0.319 RESID 28 (D): CB 40.980 40.980 41.498 -0.519 RESID 28 (D): H 8.318 8.318 8.451 -0.133 RESID 29 (G): N 109.645 109.645 108.898 0.747 RESID 29 (G): C 174.550 174.550 173.940 0.610 RESID 29 (G): CA 45.371 45.371 45.155 0.216 RESID 29 (G): H 8.381 8.381 8.430 -0.049 RESID 30 (T): N 113.478 113.478 115.889 -2.411 RESID 30 (T): HA 4.279 4.279 4.527 -0.248 RESID 30 (T): C 174.550 174.550 173.260 1.290 RESID 30 (T): CA 62.197 62.197 61.315 0.882 RESID 30 (T): CB 69.834 69.834 71.175 -1.341 RESID 30 (T): H 8.118 8.118 7.731 0.387 RESID 31 (L): N 125.438 125.438 125.483 -0.045 RESID 31 (L): HA 4.605 4.605 4.880 -0.275 RESID 31 (L): C 175.354 175.354 175.179 0.175 RESID 31 (L): CA 52.903 52.903 52.292 0.611 RESID 31 (L): CB 41.753 41.753 42.860 -1.107 RESID 31 (L): H 8.164 8.164 8.414 -0.250 RESID 32 (P): HA 4.355 4.355 4.533 -0.178 RESID 32 (P): C 176.448 176.448 175.177 1.271 RESID 32 (P): CA 63.183 63.183 63.059 0.124 RESID 32 (P): CB 31.672 31.672 30.558 1.113 RESID 33 (Y): N 119.769 119.769 124.941 -5.172 RESID 33 (Y): HA 4.558 4.558 4.723 -0.165 RESID 33 (Y): C 175.914 175.914 174.348 1.566 RESID 33 (Y): CA 57.839 57.839 58.425 -0.586 RESID 33 (Y): CB 38.335 38.335 40.883 -2.548 RESID 33 (Y): H 8.099 8.099 8.017 0.082 RESID 34 (T): N 115.311 115.311 116.604 -1.293 RESID 34 (T): HA 4.258 4.258 4.284 -0.026 RESID 34 (T): C 174.362 174.362 173.385 0.977 RESID 34 (T): CA 61.462 61.462 62.183 -0.721 RESID 34 (T): CB 70.050 70.050 69.089 0.961 RESID 34 (T): H 7.839 7.839 8.368 -0.529 RESID 35 (K): N 122.839 122.839 125.414 -2.575 RESID 35 (K): HA 4.192 4.192 4.483 -0.291 RESID 35 (K): CA 56.453 56.453 56.754 -0.301 RESID 35 (K): CB 32.750 32.750 32.142 0.608 RESID 35 (K): H 8.205 8.205 8.140 0.065 RESID 36 (D): HA 4.455 4.455 4.986 -0.531 RESID 36 (D): C 178.037 178.037 177.304 0.733 RESID 36 (D): CA 57.893 57.893 53.926 3.967 RESID 36 (D): CB 42.373 42.373 41.002 1.371 RESID 36 (D): H 7.999 7.999 8.054 -0.055 RESID 37 (R): N 118.703 118.703 120.509 -1.806 RESID 37 (R): HA 3.801 3.801 3.911 -0.110 RESID 37 (R): C 178.008 178.008 176.995 1.013 RESID 37 (R): CA 60.013 60.013 58.586 1.427 RESID 37 (R): CB 30.442 30.442 29.059 1.383 RESID 37 (R): H 8.917 8.917 8.117 0.800 RESID 38 (F): N 117.884 117.884 112.918 4.966 RESID 38 (F): HA 4.103 4.103 4.738 -0.635 RESID 38 (F): C 178.384 178.384 176.771 1.613 RESID 38 (F): CA 61.864 61.864 57.581 4.283 RESID 38 (F): CB 39.203 39.203 38.085 1.118 RESID 38 (F): H 7.572 7.572 7.490 0.082 RESID 39 (Y): N 117.866 117.866 117.137 0.729 RESID 39 (Y): HA 4.490 4.490 4.485 0.005 RESID 39 (Y): C 179.544 179.544 176.901 2.643 RESID 39 (Y): CA 57.673 57.673 59.804 -2.131 RESID 39 (Y): CB 40.834 40.834 38.632 2.203 RESID 39 (Y): H 7.776 7.776 7.561 0.215 RESID 40 (L): N 119.124 119.124 120.323 -1.199 RESID 40 (L): HA 4.078 4.078 4.324 -0.246 RESID 40 (L): CA 58.104 58.104 56.755 1.349 RESID 40 (L): CB 40.334 40.334 42.907 -2.573 RESID 40 (L): H 8.987 8.987 7.847 1.140 RESID 41 (Q): C 173.826 173.826 173.695 0.131 RESID 41 (Q): CA 53.329 53.329 52.716 0.613 RESID 41 (Q): CB 29.121 29.121 29.851 -0.730 RESID 42 (P): HA 4.591 4.591 4.469 0.122 RESID 42 (P): C 176.576 176.576 175.862 0.714 RESID 42 (P): CA 63.414 63.414 62.691 0.724 RESID 42 (P): CB 32.219 32.219 32.451 -0.232 RESID 43 (L): N 123.140 123.140 117.104 6.036 RESID 43 (L): HA 4.950 4.950 4.873 0.077 RESID 43 (L): C 174.668 174.668 175.542 -0.874 RESID 43 (L): CA 51.693 51.693 51.374 0.319 RESID 43 (L): CB 44.496 44.496 41.497 2.999 RESID 43 (L): H 8.436 8.436 8.041 0.395 RESID 44 (P): C 175.261 175.261 176.805 -1.544 RESID 44 (P): CA 61.348 61.348 61.503 -0.155 RESID 44 (P): CB 30.811 30.811 31.193 -0.382 RESID 45 (P): HA 3.991 3.991 4.295 -0.304 RESID 45 (P): C 178.342 178.342 178.005 0.337 RESID 45 (P): CA 66.710 66.710 65.023 1.687 RESID 45 (P): CB 32.245 32.245 31.604 0.641 RESID 46 (T): N 113.415 113.415 114.522 -1.107 RESID 46 (T): HA 3.987 3.987 4.067 -0.080 RESID 46 (T): C 176.671 176.671 176.491 0.180 RESID 46 (T): CA 66.476 66.476 66.572 -0.096 RESID 46 (T): CB 67.881 67.881 68.047 -0.166 RESID 46 (T): H 8.726 8.726 8.253 0.473 RESID 47 (E): N 122.656 122.656 120.999 1.657 RESID 47 (E): HA 4.151 4.151 4.239 -0.088 RESID 47 (E): C 179.288 179.288 178.544 0.744 RESID 47 (E): CA 59.399 59.399 58.832 0.567 RESID 47 (E): CB 30.240 30.240 29.131 1.109 RESID 47 (E): H 7.788 7.788 8.003 -0.215 RESID 48 (A): N 125.745 125.745 121.871 3.874 RESID 48 (A): HA 3.988 3.988 4.170 -0.182 RESID 48 (A): C 179.169 179.169 179.230 -0.061 RESID 48 (A): CA 55.177 55.177 54.916 0.261 RESID 48 (A): CB 18.095 18.095 18.180 -0.085 RESID 48 (A): H 9.216 9.216 7.583 1.633 RESID 49 (A): N 118.860 118.860 121.270 -2.410 RESID 49 (A): HA 3.861 3.861 4.084 -0.223 RESID 49 (A): C 178.795 178.795 179.924 -1.129 RESID 49 (A): CA 55.351 55.351 55.007 0.344 RESID 49 (A): CB 17.829 17.829 18.142 -0.312 RESID 49 (A): H 7.876 7.876 7.693 0.183 RESID 50 (Q): N 114.588 114.588 118.011 -3.423 RESID 50 (Q): HA 4.083 4.083 4.040 0.043 RESID 50 (Q): C 178.779 178.779 178.973 -0.194 RESID 50 (Q): CA 58.164 58.164 59.115 -0.951 RESID 50 (Q): CB 27.727 27.727 28.648 -0.921 RESID 50 (Q): H 7.077 7.077 7.663 -0.586 RESID 51 (R): N 122.658 122.658 119.503 3.155 RESID 51 (R): HA 4.130 4.130 4.307 -0.177 RESID 51 (R): C 178.701 178.701 178.866 -0.165 RESID 51 (R): CA 60.411 60.411 59.945 0.466 RESID 51 (R): CB 29.239 29.239 30.259 -1.020 RESID 51 (R): H 8.050 8.050 8.527 -0.477 RESID 52 (A): N 122.617 122.617 122.449 0.168 RESID 52 (A): HA 4.198 4.198 4.209 -0.011 RESID 52 (A): C 179.455 179.455 179.524 -0.069 RESID 52 (A): CA 54.248 54.248 55.182 -0.934 RESID 52 (A): CB 17.359 17.359 18.323 -0.964 RESID 52 (A): H 8.776 8.776 8.376 0.400 RESID 53 (K): N 115.660 115.660 118.475 -2.815 RESID 53 (K): HA 3.809 3.809 3.984 -0.175 RESID 53 (K): C 179.741 179.741 178.959 0.782 RESID 53 (K): CA 60.418 60.418 59.848 0.570 RESID 53 (K): CB 32.119 32.119 32.422 -0.303 RESID 53 (K): H 7.559 7.559 7.721 -0.162 RESID 54 (V): N 121.965 121.965 120.314 1.651 RESID 54 (V): HA 3.742 3.742 3.543 0.199 RESID 54 (V): C 179.383 179.383 177.680 1.703 RESID 54 (V): CA 66.732 66.732 66.432 0.300 RESID 54 (V): CB 31.122 31.122 31.484 -0.362 RESID 54 (V): H 7.532 7.532 7.532 -0.000 RESID 55 (S): N 118.423 118.423 115.683 2.740 RESID 55 (S): HA 4.189 4.189 3.996 0.193 RESID 55 (S): C 176.311 176.311 176.573 -0.262 RESID 55 (S): CA 62.031 62.031 61.633 0.397 RESID 55 (S): CB 62.481 62.481 63.060 -0.580 RESID 55 (S): H 8.796 8.796 8.514 0.282 RESID 56 (A): N 121.540 121.540 123.484 -1.944 RESID 56 (A): HA 3.988 3.988 4.201 -0.213 RESID 56 (A): C 178.860 178.860 179.793 -0.933 RESID 56 (A): CA 55.387 55.387 54.637 0.750 RESID 56 (A): CB 17.976 17.976 18.462 -0.486 RESID 56 (A): H 8.946 8.946 8.063 0.883 RESID 57 (S): N 113.374 113.374 114.757 -1.383 RESID 57 (S): HA 4.383 4.383 4.212 0.171 RESID 57 (S): C 177.322 177.322 176.946 0.376 RESID 57 (S): CA 62.036 62.036 61.877 0.159 RESID 57 (S): CB 62.812 62.812 62.946 -0.134 RESID 57 (S): H 7.914 7.914 7.863 0.051 RESID 58 (E): N 121.798 121.798 121.921 -0.123 RESID 58 (E): HA 4.157 4.157 4.040 0.117 RESID 58 (E): C 180.669 180.669 178.771 1.898 RESID 58 (E): CA 59.268 59.268 59.099 0.169 RESID 58 (E): CB 32.639 32.639 29.184 3.454 RESID 58 (E): H 8.141 8.141 8.023 0.118 RESID 59 (I): N 122.257 122.257 119.386 2.871 RESID 59 (I): HA 3.788 3.788 3.798 -0.010 RESID 59 (I): C 177.566 177.566 178.026 -0.460 RESID 59 (I): CA 65.564 65.564 64.265 1.299 RESID 59 (I): CB 36.539 36.539 37.658 -1.119 RESID 59 (I): H 8.048 8.048 7.467 0.581 RESID 60 (L): N 117.387 117.387 120.010 -2.623 RESID 60 (L): HA 4.182 4.182 4.157 0.025 RESID 60 (L): C 180.571 180.571 178.843 1.728 RESID 60 (L): CA 57.879 57.879 57.595 0.284 RESID 60 (L): CB 40.654 40.654 41.288 -0.634 RESID 60 (L): H 7.680 7.680 7.857 -0.177 RESID 61 (N): N 115.815 115.815 117.735 -1.920 RESID 61 (N): HA 4.878 4.878 4.573 0.305 RESID 61 (N): C 176.499 176.499 177.016 -0.517 RESID 61 (N): CA 54.041 54.041 55.237 -1.196 RESID 61 (N): CB 38.248 38.248 38.359 -0.111 RESID 61 (N): H 7.649 7.649 7.886 -0.237 RESID 62 (V): N 113.212 113.212 121.642 -8.430 RESID 62 (V): HA 4.478 4.478 4.092 0.386 RESID 62 (V): C 177.001 177.001 177.286 -0.285 RESID 62 (V): CA 63.379 63.379 64.379 -1.000 RESID 62 (V): CB 31.839 31.839 31.171 0.669 RESID 62 (V): H 8.077 8.077 7.782 0.295 RESID 63 (K): N 122.802 122.802 120.508 2.294 RESID 63 (K): HA 3.284 3.284 3.629 -0.345 RESID 63 (K): C 177.215 177.215 178.278 -1.063 RESID 63 (K): CA 58.637 58.637 59.039 -0.402 RESID 63 (K): CB 31.376 31.376 31.609 -0.233 RESID 63 (K): H 7.065 7.065 7.402 -0.337 RESID 64 (Q): N 115.109 115.109 117.817 -2.708 RESID 64 (Q): HA 4.067 4.067 3.882 0.185 RESID 64 (Q): C 177.275 177.275 178.431 -1.156 RESID 64 (Q): CA 58.142 58.142 58.570 -0.428 RESID 64 (Q): CB 27.096 27.096 28.367 -1.272 RESID 64 (Q): H 7.633 7.633 7.645 -0.012 RESID 65 (F): N 117.172 117.172 117.638 -0.466 RESID 65 (F): HA 4.327 4.327 4.229 0.098 RESID 65 (F): C 177.929 177.929 177.094 0.835 RESID 65 (F): CA 58.959 58.959 61.616 -2.657 RESID 65 (F): CB 39.117 39.117 38.648 0.469 RESID 65 (F): H 7.171 7.171 8.049 -0.878 RESID 66 (I): N 120.163 120.163 120.051 0.112 RESID 66 (I): HA 3.263 3.263 3.594 -0.331 RESID 66 (I): C 174.811 174.811 178.279 -3.468 RESID 66 (I): CA 65.540 65.540 64.874 0.666 RESID 66 (I): CB 37.624 37.624 37.526 0.098 RESID 66 (I): H 7.381 7.381 7.513 -0.132 RESID 67 (D): N 112.431 112.431 121.136 -8.705 RESID 67 (D): HA 4.223 4.223 4.289 -0.066 RESID 67 (D): C 177.672 177.672 177.519 0.153 RESID 67 (D): CA 57.242 57.242 56.750 0.492 RESID 67 (D): CB 39.807 39.807 40.879 -1.072 RESID 67 (D): H 7.014 7.014 7.762 -0.748 RESID 68 (R): N 113.824 113.824 117.291 -3.467 RESID 68 (R): HA 4.257 4.257 4.129 0.128 RESID 68 (R): C 174.692 174.692 175.756 -1.064 RESID 68 (R): CA 55.374 55.374 56.220 -0.846 RESID 68 (R): CB 31.191 31.191 30.181 1.010 RESID 68 (R): H 6.901 6.901 7.825 -0.924 RESID 69 (K): N 118.878 118.878 116.066 2.812 RESID 69 (K): HA 4.238 4.238 3.146 1.092 RESID 69 (K): C 174.137 174.137 174.912 -0.775 RESID 69 (K): CA 56.617 56.617 56.779 -0.162 RESID 69 (K): CB 28.499 28.499 30.684 -2.185 RESID 69 (K): H 7.576 7.576 7.439 0.137 RESID 70 (A): N 122.931 122.931 121.175 1.756 RESID 70 (A): HA 4.576 4.576 4.325 0.251 RESID 70 (A): C 177.429 177.429 177.461 -0.032 RESID 70 (A): CA 48.979 48.979 50.345 -1.366 RESID 70 (A): CB 17.116 17.116 17.232 -0.116 RESID 70 (A): H 8.021 8.021 7.763 0.258 RESID 71 (W): N 119.538 119.538 123.286 -3.748 RESID 71 (W): HA 4.464 4.464 4.289 0.175 RESID 71 (W): C 175.088 175.088 176.527 -1.439 RESID 71 (W): CA 61.247 61.247 60.931 0.316 RESID 71 (W): CB 27.683 27.683 27.177 0.506 RESID 71 (W): H 7.039 7.039 7.029 0.010 RESID 72 (P): C 179.767 179.767 178.099 1.668 RESID 72 (P): CA 65.943 65.943 65.187 0.756 RESID 72 (P): CB 29.987 29.987 31.364 -1.377 RESID 74 (L): HA 3.888 3.888 3.717 0.171 RESID 74 (L): CA 53.960 53.960 57.914 -3.954 RESID 74 (L): CB 42.570 42.570 41.597 0.973 RESID 74 (L): H 7.243 7.243 8.564 -1.321 RESID 75 (Q): N 112.641 112.641 116.473 -3.832 RESID 75 (Q): HA 3.960 3.960 4.004 -0.044 RESID 75 (Q): C 177.566 177.566 178.197 -0.631 RESID 75 (Q): CA 62.216 62.216 58.350 3.866 RESID 75 (Q): H 7.778 7.778 7.970 -0.192 RESID 76 (N): N 122.906 122.906 119.182 3.724 RESID 76 (N): HA 4.476 4.476 4.449 0.027 RESID 76 (N): C 179.848 179.848 177.083 2.765 RESID 76 (N): CA 58.720 58.720 55.914 2.806 RESID 76 (N): CB 36.814 36.814 38.509 -1.695 RESID 76 (N): H 7.840 7.840 7.362 0.478 RESID 77 (D): N 122.220 122.220 120.730 1.490 RESID 77 (D): HA 4.456 4.456 4.317 0.139 RESID 77 (D): C 178.326 178.326 178.479 -0.153 RESID 77 (D): CA 58.238 58.238 56.901 1.337 RESID 77 (D): CB 41.976 41.976 40.532 1.444 RESID 77 (D): H 8.751 8.751 7.974 0.777 RESID 78 (L): N 117.943 117.943 120.534 -2.591 RESID 78 (L): HA 4.011 4.011 4.012 -0.001 RESID 78 (L): C 178.037 178.037 178.404 -0.367 RESID 78 (L): CA 58.337 58.337 58.507 -0.170 RESID 78 (L): CB 43.220 43.220 41.983 1.237 RESID 78 (L): H 8.679 8.679 8.123 0.556 RESID 79 (R): N 115.864 115.864 118.739 -2.875 RESID 79 (R): HA 3.986 3.986 4.127 -0.141 RESID 79 (R): C 179.640 179.640 178.959 0.681 RESID 79 (R): CA 59.449 59.449 59.496 -0.047 RESID 79 (R): CB 30.038 30.038 30.170 -0.132 RESID 79 (R): H 8.019 8.019 7.481 0.538 RESID 80 (L): N 120.372 120.372 121.321 -0.949 RESID 80 (L): HA 3.921 3.921 4.093 -0.172 RESID 80 (L): C 178.661 178.661 179.109 -0.448 RESID 80 (L): CA 57.886 57.886 58.423 -0.537 RESID 80 (L): CB 42.408 42.408 41.769 0.639 RESID 80 (L): H 7.417 7.417 8.336 -0.919 RESID 81 (R): N 114.977 114.977 117.937 -2.960 RESID 81 (R): HA 3.915 3.915 3.986 -0.071 RESID 81 (R): C 179.411 179.411 178.614 0.797 RESID 81 (R): CA 57.912 57.912 59.402 -1.490 RESID 81 (R): CB 29.374 29.374 30.099 -0.725 RESID 81 (R): H 8.397 8.397 8.488 -0.091 RESID 82 (A): N 119.805 119.805 121.554 -1.749 RESID 82 (A): HA 4.181 4.181 4.103 0.078 RESID 82 (A): C 179.414 179.414 179.528 -0.114 RESID 82 (A): CA 55.488 55.488 54.814 0.674 RESID 82 (A): CB 18.698 18.698 18.290 0.408 RESID 82 (A): H 9.140 9.140 8.006 1.134 RESID 83 (S): N 114.702 114.702 115.262 -0.560 RESID 83 (S): HA 4.253 4.253 4.053 0.200 RESID 83 (S): C 179.787 179.787 176.065 3.722 RESID 83 (S): CA 61.927 61.927 62.036 -0.109 RESID 83 (S): CB 62.704 62.704 62.925 -0.221 RESID 83 (S): H 7.751 7.751 8.083 -0.332 RESID 84 (Y): N 113.337 113.337 121.288 -7.951 RESID 84 (Y): HA 3.286 3.286 4.389 -1.103 RESID 84 (Y): C 175.253 175.253 177.607 -2.354 RESID 84 (Y): CA 59.142 59.142 61.938 -2.796 RESID 84 (Y): CB 42.023 42.023 38.337 3.686 RESID 84 (Y): H 7.045 7.045 7.611 -0.566 RESID 85 (L): N 121.592 121.592 120.679 0.913 RESID 85 (L): HA 3.793 3.793 4.123 -0.330 RESID 85 (L): C 177.337 177.337 178.405 -1.068 RESID 85 (L): CA 59.137 59.137 58.011 1.126 RESID 85 (L): CB 41.724 41.724 41.582 0.142 RESID 85 (L): H 7.817 7.817 7.780 0.037 RESID 86 (R): N 115.275 115.275 118.950 -3.675 RESID 86 (R): HA 3.836 3.836 4.025 -0.189 RESID 86 (R): C 178.060 178.060 179.135 -1.075 RESID 86 (R): CA 60.211 60.211 59.213 0.998 RESID 86 (R): CB 30.005 30.005 29.657 0.348 RESID 86 (R): H 8.091 8.091 7.864 0.227 RESID 87 (Y): N 115.945 115.945 118.354 -2.409 RESID 87 (Y): HA 4.340 4.340 4.336 0.004 RESID 87 (Y): C 177.599 177.599 178.281 -0.682 RESID 87 (Y): CA 56.443 56.443 59.461 -3.018 RESID 87 (Y): CB 38.864 38.864 37.751 1.113 RESID 87 (Y): H 8.164 8.164 7.556 0.608 RESID 88 (D): N 120.649 120.649 120.215 0.434 RESID 88 (D): HA 4.440 4.440 4.475 -0.035 RESID 88 (D): C 178.265 178.265 178.758 -0.493 RESID 88 (D): CA 57.924 57.924 57.401 0.523 RESID 88 (D): CB 42.144 42.144 40.941 1.203 RESID 88 (D): H 8.021 8.021 8.380 -0.359 RESID 89 (L): N 118.115 118.115 119.378 -1.263 RESID 89 (L): HA 4.003 4.003 4.126 -0.123 RESID 89 (L): C 178.075 178.075 178.413 -0.338 RESID 89 (L): CA 58.794 58.794 57.032 1.762 RESID 89 (L): CB 42.181 42.181 41.241 0.940 RESID 89 (L): H 8.665 8.665 8.616 0.049 RESID 90 (K): N 115.802 115.802 119.033 -3.231 RESID 90 (K): HA 3.980 3.980 4.074 -0.094 RESID 90 (K): C 179.669 179.669 178.679 0.990 RESID 90 (K): CA 60.118 60.118 59.103 1.015 RESID 90 (K): CB 31.763 31.763 31.977 -0.214 RESID 90 (K): H 8.002 8.002 7.707 0.295 RESID 91 (T): N 117.273 117.273 115.581 1.692 RESID 91 (T): HA 3.838 3.838 4.208 -0.370 RESID 91 (T): C 179.536 179.536 176.810 2.726 RESID 91 (T): CA 66.719 66.719 65.995 0.724 RESID 91 (T): CB 68.426 68.426 68.882 -0.456 RESID 91 (T): H 7.365 7.365 7.654 -0.289 RESID 92 (V): N 118.866 118.866 122.904 -4.038 RESID 92 (V): HA 3.419 3.419 3.718 -0.299 RESID 92 (V): C 178.807 178.807 178.503 0.304 RESID 92 (V): CA 67.210 67.210 66.376 0.833 RESID 92 (V): CB 32.308 32.308 31.668 0.640 RESID 92 (V): H 7.964 7.964 7.721 0.243 RESID 93 (I): N 118.869 118.869 114.812 4.057 RESID 93 (I): HA 3.378 3.378 3.791 -0.413 RESID 93 (I): C 178.037 178.037 176.738 1.299 RESID 93 (I): CA 66.531 66.531 63.744 2.787 RESID 93 (I): CB 38.361 38.361 36.968 1.393 RESID 93 (I): H 8.976 8.976 7.809 1.167 RESID 94 (S): N 112.225 112.225 116.636 -4.411 RESID 94 (S): HA 4.195 4.195 4.286 -0.091 RESID 94 (S): C 174.264 174.264 175.585 -1.321 RESID 94 (S): CA 61.516 61.516 60.785 0.731 RESID 94 (S): CB 62.949 62.949 62.964 -0.015 RESID 94 (S): H 7.757 7.757 7.760 -0.003 RESID 95 (A): N 121.015 121.015 123.734 -2.719 RESID 95 (A): HA 4.556 4.556 4.212 0.344 RESID 95 (A): C 177.789 177.789 177.492 0.297 RESID 95 (A): CA 51.612 51.612 54.074 -2.462 RESID 95 (A): CB 19.864 19.864 19.466 0.398 RESID 95 (A): H 7.159 7.159 7.752 -0.593 RESID 96 (K): N 120.570 120.570 116.749 3.821 RESID 96 (K): HA 3.883 3.883 4.810 -0.927 RESID 96 (K): C 174.077 174.077 174.601 -0.524 RESID 96 (K): CA 53.400 53.400 53.060 0.340 RESID 96 (K): CB 32.224 32.224 32.840 -0.616 RESID 96 (K): H 7.439 7.439 7.414 0.025 RESID 97 (P): HA 4.548 4.548 4.728 -0.180 RESID 97 (P): C 177.275 177.275 176.127 1.148 RESID 97 (P): CA 62.529 62.529 63.062 -0.533 RESID 97 (P): CB 32.498 32.498 31.427 1.071 RESID 98 (K): N 120.567 120.567 119.882 0.685 RESID 98 (K): HA 3.842 3.842 4.442 -0.600 RESID 98 (K): C 178.098 178.098 177.345 0.753 RESID 98 (K): CA 60.907 60.907 55.642 5.265 RESID 98 (K): CB 32.911 32.911 32.563 0.348 RESID 98 (K): H 8.627 8.627 7.588 1.039 RESID 99 (D): N 117.836 117.836 120.905 -3.069 RESID 99 (D): HA 4.491 4.491 4.447 0.044 RESID 99 (D): C 178.051 178.051 178.371 -0.320 RESID 99 (D): CA 57.211 57.211 57.350 -0.139 RESID 99 (D): CB 39.740 39.740 40.838 -1.098 RESID 99 (D): H 8.946 8.946 8.418 0.528 RESID 100 (E): N 120.622 120.622 119.131 1.491 RESID 100 (E): HA 4.331 4.331 4.048 0.283 RESID 100 (E): C 178.194 178.194 178.727 -0.533 RESID 100 (E): CA 57.991 57.991 59.402 -1.411 RESID 100 (E): CB 31.097 31.097 29.241 1.855 RESID 100 (E): H 7.844 7.844 8.852 -1.008 RESID 101 (K): N 120.722 120.722 119.038 1.684 RESID 101 (K): HA 3.845 3.845 3.914 -0.069 RESID 101 (K): C 178.250 178.250 178.544 -0.294 RESID 101 (K): CA 60.617 60.617 59.861 0.756 RESID 101 (K): CB 32.857 32.857 32.218 0.639 RESID 101 (K): H 8.340 8.340 7.582 0.758 RESID 102 (K): N 117.984 117.984 119.377 -1.393 RESID 102 (K): HA 4.118 4.118 4.182 -0.064 RESID 102 (K): C 179.027 179.027 179.153 -0.126 RESID 102 (K): CA 59.678 59.678 58.441 1.237 RESID 102 (K): CB 32.471 32.471 31.965 0.506 RESID 102 (K): H 7.837 7.837 7.650 0.187 RESID 103 (S): N 113.241 113.241 116.376 -3.135 RESID 103 (S): HA 4.307 4.307 4.193 0.114 RESID 103 (S): C 177.670 177.670 176.852 0.818 RESID 103 (S): CA 61.695 61.695 61.841 -0.146 RESID 103 (S): CB 62.531 62.531 62.977 -0.446 RESID 103 (S): H 7.995 7.995 8.014 -0.019 RESID 104 (L): N 121.281 121.281 121.266 0.015 RESID 104 (L): HA 4.242 4.242 3.993 0.249 RESID 104 (L): C 179.883 179.883 179.050 0.833 RESID 104 (L): CA 57.958 57.958 57.926 0.032 RESID 104 (L): CB 41.934 41.934 41.956 -0.022 RESID 104 (L): H 8.066 8.066 8.441 -0.375 RESID 105 (Q): N 122.396 122.396 119.133 3.263 RESID 105 (Q): HA 4.069 4.069 3.962 0.107 RESID 105 (Q): C 178.833 178.833 178.639 0.194 RESID 105 (Q): CA 59.586 59.586 59.512 0.074 RESID 105 (Q): CB 28.160 28.160 28.510 -0.350 RESID 105 (Q): H 8.965 8.965 8.005 0.960 RESID 106 (E): N 120.590 120.590 120.627 -0.037 RESID 106 (E): HA 4.138 4.138 4.099 0.039 RESID 106 (E): C 179.631 179.631 179.214 0.417 RESID 106 (E): CA 59.582 59.582 59.486 0.096 RESID 106 (E): CB 29.476 29.476 29.563 -0.087 RESID 106 (E): H 8.199 8.199 8.186 0.013 RESID 107 (L): N 119.888 119.888 120.202 -0.314 RESID 107 (L): HA 4.150 4.150 4.042 0.108 RESID 107 (L): C 179.661 179.661 179.090 0.571 RESID 107 (L): CA 57.706 57.706 58.054 -0.348 RESID 107 (L): CB 42.464 42.464 41.753 0.711 RESID 107 (L): H 7.953 7.953 7.535 0.418 RESID 108 (T): N 115.260 115.260 115.755 -0.495 RESID 108 (T): HA 4.299 4.299 4.020 0.279 RESID 108 (T): C 176.166 176.166 177.339 -1.173 RESID 108 (T): CA 67.673 67.673 67.035 0.638 RESID 108 (T): CB 67.465 67.465 68.494 -1.029 RESID 108 (T): H 8.645 8.645 8.353 0.292 RESID 109 (S): N 118.325 118.325 117.294 1.031 RESID 109 (S): HA 4.151 4.151 4.492 -0.341 RESID 109 (S): C 177.444 177.444 176.601 0.843 RESID 109 (S): CA 61.720 61.720 61.494 0.226 RESID 109 (S): CB 62.277 62.277 63.136 -0.859 RESID 109 (S): H 8.285 8.285 8.317 -0.032 RESID 110 (K): N 122.423 122.423 123.406 -0.983 RESID 110 (K): HA 4.128 4.128 4.120 0.008 RESID 110 (K): C 178.884 178.884 178.852 0.032 RESID 110 (K): CA 59.819 59.819 58.553 1.266 RESID 110 (K): CB 32.401 32.401 32.236 0.165 RESID 110 (K): H 7.582 7.582 8.037 -0.455 RESID 111 (L): N 120.270 120.270 120.261 0.009 RESID 111 (L): HA 4.086 4.086 4.039 0.047 RESID 111 (L): C 177.917 177.917 178.290 -0.373 RESID 111 (L): CA 57.832 57.832 58.020 -0.188 RESID 111 (L): CB 41.085 41.085 41.917 -0.832 RESID 111 (L): H 7.947 7.947 7.765 0.182 RESID 112 (F): N 116.713 116.713 116.547 0.166 RESID 112 (F): HA 4.296 4.296 4.300 -0.004 RESID 112 (F): C 177.965 177.965 177.555 0.410 RESID 112 (F): CA 62.640 62.640 60.919 1.721 RESID 112 (F): CB 37.213 37.213 38.084 -0.870 RESID 112 (F): H 8.697 8.697 7.842 0.855 RESID 113 (S): N 116.862 116.862 115.526 1.336 RESID 113 (S): HA 4.470 4.470 4.199 0.271 RESID 113 (S): C 176.759 176.759 176.192 0.567 RESID 113 (S): CA 62.121 62.121 61.953 0.168 RESID 113 (S): CB 62.139 62.139 62.563 -0.424 RESID 113 (S): H 8.110 8.110 7.957 0.153 RESID 114 (S): N 119.109 119.109 118.085 1.024 RESID 114 (S): HA 4.295 4.295 4.211 0.084 RESID 114 (S): C 176.318 176.318 176.684 -0.366 RESID 114 (S): CA 62.939 62.939 61.543 1.396 RESID 114 (S): CB 63.178 63.178 62.741 0.437 RESID 114 (S): H 8.165 8.165 7.602 0.563 RESID 115 (I): N 123.838 123.838 123.527 0.311 RESID 115 (I): HA 3.641 3.641 3.740 -0.099 RESID 115 (I): C 179.528 179.528 177.840 1.688 RESID 115 (I): CA 66.148 66.148 63.804 2.344 RESID 115 (I): CB 37.727 37.727 36.801 0.926 RESID 115 (I): H 8.135 8.135 7.600 0.535 RESID 116 (D): N 120.581 120.581 119.977 0.604 RESID 116 (D): HA 4.439 4.439 4.452 -0.013 RESID 116 (D): C 179.669 179.669 179.051 0.618 RESID 116 (D): CA 57.699 57.699 57.801 -0.102 RESID 116 (D): CB 39.584 39.584 41.015 -1.431 RESID 116 (D): H 8.131 8.131 8.398 -0.267 RESID 117 (N): N 119.439 119.439 119.239 0.200 RESID 117 (N): HA 4.320 4.320 4.292 0.028 RESID 117 (N): C 177.334 177.334 177.295 0.039 RESID 117 (N): CA 55.653 55.653 55.749 -0.097 RESID 117 (N): CB 36.116 36.116 37.859 -1.743 RESID 117 (N): H 7.953 7.953 7.963 -0.010 RESID 118 (L): N 125.510 125.510 121.713 3.797 RESID 118 (L): HA 4.244 4.244 4.204 0.040 RESID 118 (L): C 176.811 176.811 177.833 -1.022 RESID 118 (L): CA 57.769 57.769 58.045 -0.277 RESID 118 (L): CB 40.877 40.877 42.053 -1.176 RESID 118 (L): H 8.352 8.352 8.223 0.129 RESID 119 (D): N 120.222 120.222 119.906 0.316 RESID 119 (D): HA 4.125 4.125 4.279 -0.154 RESID 119 (D): C 178.310 178.310 178.008 0.302 RESID 119 (D): CA 57.940 57.940 57.655 0.285 RESID 119 (D): CB 41.848 41.848 40.820 1.028 RESID 119 (D): H 8.579 8.579 8.322 0.257 RESID 120 (H): N 117.587 117.587 119.078 -1.491 RESID 120 (H): HA 4.115 4.115 4.288 -0.173 RESID 120 (H): C 176.573 176.573 177.677 -1.104 RESID 120 (H): CA 60.844 60.844 59.980 0.864 RESID 120 (H): CB 29.010 29.010 29.624 -0.614 RESID 120 (H): H 8.170 8.170 8.052 0.118 RESID 121 (A): N 121.398 121.398 121.872 -0.474 RESID 121 (A): HA 3.994 3.994 4.106 -0.112 RESID 121 (A): C 178.239 178.239 178.841 -0.602 RESID 121 (A): CA 54.800 54.800 55.225 -0.425 RESID 121 (A): CB 17.844 17.844 18.489 -0.645 RESID 121 (A): H 8.168 8.168 8.464 -0.296 RESID 122 (A): N 117.609 117.609 121.083 -3.474 RESID 122 (A): HA 3.871 3.871 4.265 -0.394 RESID 122 (A): C 179.738 179.738 180.268 -0.530 RESID 122 (A): CA 54.459 54.459 55.139 -0.680 RESID 122 (A): CB 19.320 19.320 18.496 0.824 RESID 122 (A): H 7.822 7.822 8.318 -0.496 RESID 123 (K): N 122.148 122.148 119.234 2.914 RESID 123 (K): HA 3.811 3.811 4.053 -0.242 RESID 123 (K): C 178.828 178.828 178.043 0.785 RESID 123 (K): CA 59.565 59.565 58.767 0.798 RESID 123 (K): CB 32.068 32.068 32.677 -0.609 RESID 123 (K): H 8.062 8.062 8.088 -0.026 RESID 124 (I): N 108.686 108.686 118.167 -9.481 RESID 124 (I): HA 4.128 4.128 3.939 0.189 RESID 124 (I): C 174.838 174.838 174.234 0.604 RESID 124 (I): CA 61.063 61.063 59.944 1.119 RESID 124 (I): CB 37.200 37.200 37.537 -0.337 RESID 124 (I): H 7.457 7.457 7.765 -0.308 RESID 125 (K): N 120.011 120.011 115.658 4.353 RESID 125 (K): HA 4.294 4.294 2.310 1.984 RESID 125 (K): C 174.814 174.814 175.405 -0.591 RESID 125 (K): CA 55.940 55.940 56.836 -0.896 RESID 125 (K): CB 28.903 28.903 28.235 0.667 RESID 125 (K): H 7.121 7.121 7.119 0.002 RESID 126 (S): N 111.274 111.274 116.505 -5.231 RESID 126 (S): HA 5.103 5.103 4.776 0.327 RESID 126 (S): C 173.482 173.482 174.056 -0.574 RESID 126 (S): CA 53.133 53.133 55.647 -2.514 RESID 126 (S): CB 63.518 63.518 64.080 -0.562 RESID 126 (S): H 7.274 7.274 8.042 -0.768 RESID 127 (P): HA 4.480 4.480 4.500 -0.020 RESID 127 (P): C 179.083 179.083 178.703 0.380 RESID 127 (P): CA 65.872 65.872 65.668 0.203 RESID 127 (P): CB 32.537 32.537 32.347 0.190 RESID 128 (T): N 109.654 109.654 113.249 -3.595 RESID 128 (T): HA 4.145 4.145 4.237 -0.092 RESID 128 (T): C 178.503 178.503 176.637 1.866 RESID 128 (T): CA 65.146 65.146 66.613 -1.467 RESID 128 (T): CB 67.844 67.844 67.984 -0.140 RESID 128 (T): H 7.833 7.833 8.350 -0.517 RESID 129 (E): N 122.672 122.672 121.938 0.734 RESID 129 (E): HA 4.096 4.096 4.063 0.033 RESID 129 (E): C 178.122 178.122 177.890 0.232 RESID 129 (E): CA 58.732 58.732 58.768 -0.036 RESID 129 (E): CB 30.403 30.403 29.375 1.028 RESID 129 (E): H 8.077 8.077 7.832 0.245 RESID 130 (A): N 122.154 122.154 122.968 -0.814 RESID 130 (A): HA 4.060 4.060 4.219 -0.159 RESID 130 (A): C 179.145 179.145 179.861 -0.716 RESID 130 (A): CA 55.514 55.514 55.578 -0.064 RESID 130 (A): CB 18.188 18.188 18.463 -0.275 RESID 130 (A): H 8.733 8.733 8.184 0.549 RESID 131 (E): N 117.714 117.714 118.355 -0.641 RESID 131 (E): HA 4.073 4.073 4.084 -0.011 RESID 131 (E): C 179.714 179.714 178.915 0.799 RESID 131 (E): CA 60.181 60.181 59.551 0.630 RESID 131 (E): CB 29.454 29.454 29.515 -0.061 RESID 131 (E): H 8.348 8.348 8.465 -0.117 RESID 132 (K): N 120.922 120.922 120.954 -0.032 RESID 132 (K): HA 4.042 4.042 3.999 0.043 RESID 132 (K): C 180.047 180.047 179.207 0.840 RESID 132 (K): CA 59.034 59.034 59.496 -0.462 RESID 132 (K): CB 32.176 32.176 32.319 -0.144 RESID 132 (K): H 7.595 7.595 7.826 -0.231 RESID 133 (Y): N 116.687 116.687 118.017 -1.330 RESID 133 (Y): HA 4.475 4.475 4.267 0.208 RESID 133 (Y): C 179.167 179.167 178.442 0.725 RESID 133 (Y): CA 62.581 62.581 60.665 1.916 RESID 133 (Y): CB 36.957 36.957 38.022 -1.065 RESID 133 (Y): H 8.568 8.568 8.152 0.416 RESID 134 (Y): N 126.966 126.966 122.134 4.832 RESID 134 (Y): HA 4.180 4.180 4.274 -0.094 RESID 134 (Y): C 176.382 176.382 177.726 -1.344 RESID 134 (Y): CA 63.329 63.329 61.037 2.292 RESID 134 (Y): CB 38.054 38.054 38.288 -0.234 RESID 134 (Y): H 9.591 9.591 8.751 0.840 RESID 135 (G): N 106.437 106.437 106.165 0.272 RESID 135 (G): C 177.239 177.239 176.034 1.205 RESID 135 (G): CA 47.426 47.426 47.023 0.403 RESID 135 (G): H 8.182 8.182 8.525 -0.343 RESID 136 (Q): N 119.338 119.338 121.337 -1.999 RESID 136 (Q): HA 4.150 4.150 3.986 0.164 RESID 136 (Q): C 177.682 177.682 178.761 -1.079 RESID 136 (Q): CA 59.093 59.093 59.113 -0.020 RESID 136 (Q): CB 28.789 28.789 28.805 -0.016 RESID 136 (Q): H 7.615 7.615 7.995 -0.380 RESID 137 (T): N 118.566 118.566 117.251 1.315 RESID 137 (T): HA 4.131 4.131 3.955 0.176 RESID 137 (T): C 177.307 177.307 176.363 0.944 RESID 137 (T): CA 68.317 68.317 66.629 1.688 RESID 137 (T): CB 67.191 67.191 68.737 -1.546 RESID 137 (T): H 8.053 8.053 8.130 -0.077 RESID 138 (V): N 121.457 121.457 121.903 -0.446 RESID 138 (V): HA 3.191 3.191 3.414 -0.223 RESID 138 (V): C 177.718 177.718 177.571 0.147 RESID 138 (V): CA 67.231 67.231 67.145 0.086 RESID 138 (V): CB 31.430 31.430 30.807 0.623 RESID 138 (V): H 8.324 8.324 8.301 0.023 RESID 139 (S): N 113.316 113.316 114.900 -1.584 RESID 139 (S): HA 4.189 4.189 4.069 0.120 RESID 139 (S): C 177.385 177.385 176.441 0.944 RESID 139 (S): CA 61.748 61.748 61.858 -0.110 RESID 139 (S): CB 62.475 62.475 62.725 -0.250 RESID 139 (S): H 7.481 7.481 8.134 -0.653 RESID 140 (N): N 119.386 119.386 120.489 -1.103 RESID 140 (N): HA 4.546 4.546 4.502 0.044 RESID 140 (N): C 178.003 178.003 177.817 0.186 RESID 140 (N): CA 55.941 55.941 56.284 -0.343 RESID 140 (N): CB 38.909 38.909 38.630 0.279 RESID 140 (N): H 8.467 8.467 7.865 0.602 RESID 141 (I): N 123.371 123.371 120.616 2.755 RESID 141 (I): HA 3.549 3.549 3.486 0.063 RESID 141 (I): C 177.242 177.242 177.421 -0.179 RESID 141 (I): CA 65.195 65.195 65.639 -0.444 RESID 141 (I): CB 36.316 36.316 37.775 -1.459 RESID 141 (I): H 9.189 9.189 8.374 0.815 RESID 142 (N): N 119.151 119.151 118.405 0.746 RESID 142 (N): HA 4.445 4.445 4.260 0.185 RESID 142 (N): C 178.762 178.762 177.378 1.384 RESID 142 (N): CA 56.454 56.454 56.859 -0.405 RESID 142 (N): CB 37.264 37.264 38.402 -1.138 RESID 142 (N): H 8.288 8.288 8.414 -0.126 RESID 143 (E): N 119.853 119.853 119.583 0.270 RESID 143 (E): HA 4.145 4.145 4.057 0.088 RESID 143 (E): C 179.037 179.037 179.334 -0.297 RESID 143 (E): CA 59.643 59.643 59.154 0.489 RESID 143 (E): CB 29.635 29.635 29.497 0.138 RESID 143 (E): H 7.800 7.800 7.851 -0.051 RESID 144 (V): N 119.901 119.901 120.249 -0.348 RESID 144 (V): HA 3.491 3.491 3.621 -0.130 RESID 144 (V): C 177.908 177.908 178.101 -0.193 RESID 144 (V): CA 66.941 66.941 66.386 0.555 RESID 144 (V): CB 31.571 31.571 31.714 -0.143 RESID 144 (V): H 7.919 7.919 8.124 -0.205 RESID 145 (L): N 118.426 118.426 120.341 -1.915 RESID 145 (L): HA 3.916 3.916 3.977 -0.061 RESID 145 (L): C 180.097 180.097 178.450 1.647 RESID 145 (L): CA 58.156 58.156 57.944 0.212 RESID 145 (L): CB 40.967 40.967 41.343 -0.376 RESID 145 (L): H 8.982 8.982 8.194 0.788 RESID 146 (A): N 119.677 119.677 120.170 -0.493 RESID 146 (A): HA 4.194 4.194 4.049 0.145 RESID 146 (A): C 179.476 179.476 179.204 0.272 RESID 146 (A): CA 54.735 54.735 54.868 -0.133 RESID 146 (A): CB 17.929 17.929 18.417 -0.488 RESID 146 (A): H 7.513 7.513 8.171 -0.658 RESID 147 (K): N 116.071 116.071 116.867 -0.796 RESID 147 (K): HA 4.381 4.381 4.232 0.149 RESID 147 (K): C 177.596 177.596 177.405 0.191 RESID 147 (K): CA 55.357 55.357 57.294 -1.937 RESID 147 (K): CB 32.716 32.716 32.530 0.186 RESID 147 (K): H 7.600 7.600 7.541 0.059 RESID 148 (L): N 119.200 119.200 117.874 1.326 RESID 148 (L): HA 4.197 4.197 4.340 -0.143 RESID 148 (L): C 177.001 177.001 177.014 -0.013 RESID 148 (L): CA 55.952 55.952 55.112 0.840 RESID 148 (L): CB 42.332 42.332 43.041 -0.709 RESID 148 (L): H 7.664 7.664 7.592 0.072 N HA C CA CB H RESID 3 (R): 0.721 0.070 -1.420 -1.122 3.189 -0.064 RESID 4 (P): ----- -0.047 0.908 -0.346 0.685 ----- RESID 5 (I): 2.686 -0.082 0.022 0.366 -0.595 0.467 RESID 6 (V): 3.127 0.088 -1.051 -0.745 -0.112 0.748 RESID 7 (V): -1.003 0.124 0.298 -1.157 0.466 0.007 RESID 8 (G): 4.494 ----- -1.668 0.975 ----- 0.345 RESID 9 (P): ----- ----- -0.952 -0.180 -0.838 ----- RESID 10 (P): ----- ----- -1.355 -0.469 -0.679 ----- RESID 11 (P): ----- ----- -0.982 -0.329 0.025 ----- RESID 12 (P): ----- 0.092 -0.954 -0.308 -0.508 ----- RESID 13 (L): 5.764 0.316 1.661 0.062 0.674 -0.045 RESID 14 (S): 0.956 -0.079 0.073 0.152 -0.799 0.833 RESID 15 (G): 0.196 ----- 0.789 1.059 ----- 0.180 RESID 16 (G): 2.951 ----- 0.132 0.118 ----- -0.023 RESID 17 (L): 2.854 -0.127 0.442 0.725 -0.413 -0.161 RESID 18 (P): ----- -0.148 1.635 0.859 -1.111 ----- RESID 19 (G): 1.064 ----- 0.984 -0.628 ----- -0.168 RESID 20 (T): 0.143 -0.174 0.673 1.429 -1.066 0.436 RESID 21 (E): 3.010 0.412 -0.519 -0.061 0.602 -0.029 RESID 22 (N): 2.261 0.242 -0.702 -1.558 0.455 -0.186 RESID 23 (S): 3.230 0.122 1.412 -0.482 1.557 -0.081 RESID 24 (D): 4.413 -0.129 1.622 1.472 -0.901 0.368 RESID 25 (Q): 0.688 -0.120 0.704 0.815 -2.056 -0.022 RESID 26 (A): 1.744 0.272 0.993 0.101 0.607 -0.196 RESID 27 (R): -0.396 0.100 0.483 -0.409 -0.320 0.078 RESID 28 (D): 0.052 0.087 0.158 -0.319 -0.519 -0.133 RESID 29 (G): 0.747 ----- 0.610 0.216 ----- -0.049 RESID 30 (T): -2.411 -0.248 1.290 0.882 -1.341 0.387 RESID 31 (L): -0.045 -0.275 0.175 0.611 -1.107 -0.250 RESID 32 (P): ----- -0.178 1.271 0.124 1.113 ----- RESID 33 (Y): -5.172 -0.165 1.566 -0.586 -2.548 0.082 RESID 34 (T): -1.293 -0.026 0.977 -0.721 0.961 -0.529 RESID 35 (K): -2.575 -0.291 ----- -0.301 0.608 0.065 RESID 36 (D): ----- -0.531 0.733 3.967 1.371 -0.055 RESID 37 (R): -1.806 -0.110 1.013 1.427 1.383 0.800 RESID 38 (F): 4.966 -0.635 1.613 4.283 1.118 0.082 RESID 39 (Y): 0.729 0.005 2.643 -2.131 2.203 0.215 RESID 40 (L): -1.199 -0.246 ----- 1.349 -2.573 1.140 RESID 41 (Q): ----- ----- 0.131 0.613 -0.730 ----- RESID 42 (P): ----- 0.122 0.714 0.724 -0.232 ----- RESID 43 (L): 6.036 0.077 -0.874 0.319 2.999 0.395 RESID 44 (P): ----- ----- -1.544 -0.155 -0.382 ----- RESID 45 (P): ----- -0.304 0.337 1.687 0.641 ----- RESID 46 (T): -1.107 -0.080 0.180 -0.096 -0.166 0.473 RESID 47 (E): 1.657 -0.088 0.744 0.567 1.109 -0.215 RESID 48 (A): 3.874 -0.182 -0.061 0.261 -0.085 1.633 RESID 49 (A): -2.410 -0.223 -1.129 0.344 -0.312 0.183 RESID 50 (Q): -3.423 0.043 -0.194 -0.951 -0.921 -0.586 RESID 51 (R): 3.155 -0.177 -0.165 0.466 -1.020 -0.477 RESID 52 (A): 0.168 -0.011 -0.069 -0.934 -0.964 0.400 RESID 53 (K): -2.815 -0.175 0.782 0.570 -0.303 -0.162 RESID 54 (V): 1.651 0.199 1.703 0.300 -0.362 -0.000 RESID 55 (S): 2.740 0.193 -0.262 0.397 -0.580 0.282 RESID 56 (A): -1.944 -0.213 -0.933 0.750 -0.486 0.883 RESID 57 (S): -1.383 0.171 0.376 0.159 -0.134 0.051 RESID 58 (E): -0.123 0.117 1.898 0.169 3.454 0.118 RESID 59 (I): 2.871 -0.010 -0.460 1.299 -1.119 0.581 RESID 60 (L): -2.623 0.025 1.728 0.284 -0.634 -0.177 RESID 61 (N): -1.920 0.305 -0.517 -1.196 -0.111 -0.237 RESID 62 (V): -8.430 0.386 -0.285 -1.000 0.669 0.295 RESID 63 (K): 2.294 -0.345 -1.063 -0.402 -0.233 -0.337 RESID 64 (Q): -2.708 0.185 -1.156 -0.428 -1.272 -0.012 RESID 65 (F): -0.466 0.098 0.835 -2.657 0.469 -0.878 RESID 66 (I): 0.112 -0.331 -3.468 0.666 0.098 -0.132 RESID 67 (D): -8.705 -0.066 0.153 0.492 -1.072 -0.748 RESID 68 (R): -3.467 0.128 -1.064 -0.846 1.010 -0.924 RESID 69 (K): 2.812 1.092 -0.775 -0.162 -2.185 0.137 RESID 70 (A): 1.756 0.251 -0.032 -1.366 -0.116 0.258 RESID 71 (W): -3.748 0.175 -1.439 0.316 0.506 0.010 RESID 72 (P): ----- ----- 1.668 0.756 -1.377 ----- RESID 74 (L): ----- 0.171 ----- -3.954 0.973 -1.321 RESID 75 (Q): -3.832 -0.044 -0.631 3.866 ----- -0.192 RESID 76 (N): 3.724 0.027 2.765 2.806 -1.695 0.478 RESID 77 (D): 1.490 0.139 -0.153 1.337 1.444 0.777 RESID 78 (L): -2.591 -0.001 -0.367 -0.170 1.237 0.556 RESID 79 (R): -2.875 -0.141 0.681 -0.047 -0.132 0.538 RESID 80 (L): -0.949 -0.172 -0.448 -0.537 0.639 -0.919 RESID 81 (R): -2.960 -0.071 0.797 -1.490 -0.725 -0.091 RESID 82 (A): -1.749 0.078 -0.114 0.674 0.408 1.134 RESID 83 (S): -0.560 0.200 3.722 -0.109 -0.221 -0.332 RESID 84 (Y): -7.951 -1.103 -2.354 -2.796 3.686 -0.566 RESID 85 (L): 0.913 -0.330 -1.068 1.126 0.142 0.037 RESID 86 (R): -3.675 -0.189 -1.075 0.998 0.348 0.227 RESID 87 (Y): -2.409 0.004 -0.682 -3.018 1.113 0.608 RESID 88 (D): 0.434 -0.035 -0.493 0.523 1.203 -0.359 RESID 89 (L): -1.263 -0.123 -0.338 1.762 0.940 0.049 RESID 90 (K): -3.231 -0.094 0.990 1.015 -0.214 0.295 RESID 91 (T): 1.692 -0.370 2.726 0.724 -0.456 -0.289 RESID 92 (V): -4.038 -0.299 0.304 0.833 0.640 0.243 RESID 93 (I): 4.057 -0.413 1.299 2.787 1.393 1.167 RESID 94 (S): -4.411 -0.091 -1.321 0.731 -0.015 -0.003 RESID 95 (A): -2.719 0.344 0.297 -2.462 0.398 -0.593 RESID 96 (K): 3.821 -0.927 -0.524 0.340 -0.616 0.025 RESID 97 (P): ----- -0.180 1.148 -0.533 1.071 ----- RESID 98 (K): 0.685 -0.600 0.753 5.265 0.348 1.039 RESID 99 (D): -3.069 0.044 -0.320 -0.139 -1.098 0.528 RESID 100 (E): 1.491 0.283 -0.533 -1.411 1.855 -1.008 RESID 101 (K): 1.684 -0.069 -0.294 0.756 0.639 0.758 RESID 102 (K): -1.393 -0.064 -0.126 1.237 0.506 0.187 RESID 103 (S): -3.135 0.114 0.818 -0.146 -0.446 -0.019 RESID 104 (L): 0.015 0.249 0.833 0.032 -0.022 -0.375 RESID 105 (Q): 3.263 0.107 0.194 0.074 -0.350 0.960 RESID 106 (E): -0.037 0.039 0.417 0.096 -0.087 0.013 RESID 107 (L): -0.314 0.108 0.571 -0.348 0.711 0.418 RESID 108 (T): -0.495 0.279 -1.173 0.638 -1.029 0.292 RESID 109 (S): 1.031 -0.341 0.843 0.226 -0.859 -0.032 RESID 110 (K): -0.983 0.008 0.032 1.266 0.165 -0.455 RESID 111 (L): 0.009 0.047 -0.373 -0.188 -0.832 0.182 RESID 112 (F): 0.166 -0.004 0.410 1.721 -0.870 0.855 RESID 113 (S): 1.336 0.271 0.567 0.168 -0.424 0.153 RESID 114 (S): 1.024 0.084 -0.366 1.396 0.437 0.563 RESID 115 (I): 0.311 -0.099 1.688 2.344 0.926 0.535 RESID 116 (D): 0.604 -0.013 0.618 -0.102 -1.431 -0.267 RESID 117 (N): 0.200 0.028 0.039 -0.097 -1.743 -0.010 RESID 118 (L): 3.797 0.040 -1.022 -0.277 -1.176 0.129 RESID 119 (D): 0.316 -0.154 0.302 0.285 1.028 0.257 RESID 120 (H): -1.491 -0.173 -1.104 0.864 -0.614 0.118 RESID 121 (A): -0.474 -0.112 -0.602 -0.425 -0.645 -0.296 RESID 122 (A): -3.474 -0.394 -0.530 -0.680 0.824 -0.496 RESID 123 (K): 2.914 -0.242 0.785 0.798 -0.609 -0.026 RESID 124 (I): -9.481 0.189 0.604 1.119 -0.337 -0.308 RESID 125 (K): 4.353 1.984 -0.591 -0.896 0.667 0.002 RESID 126 (S): -5.231 0.327 -0.574 -2.514 -0.562 -0.768 RESID 127 (P): ----- -0.020 0.380 0.203 0.190 ----- RESID 128 (T): -3.595 -0.092 1.866 -1.467 -0.140 -0.517 RESID 129 (E): 0.734 0.033 0.232 -0.036 1.028 0.245 RESID 130 (A): -0.814 -0.159 -0.716 -0.064 -0.275 0.549 RESID 131 (E): -0.641 -0.011 0.799 0.630 -0.061 -0.117 RESID 132 (K): -0.032 0.043 0.840 -0.462 -0.144 -0.231 RESID 133 (Y): -1.330 0.208 0.725 1.916 -1.065 0.416 RESID 134 (Y): 4.832 -0.094 -1.344 2.292 -0.234 0.840 RESID 135 (G): 0.272 ----- 1.205 0.403 ----- -0.343 RESID 136 (Q): -1.999 0.164 -1.079 -0.020 -0.016 -0.380 RESID 137 (T): 1.315 0.176 0.944 1.688 -1.546 -0.077 RESID 138 (V): -0.446 -0.223 0.147 0.086 0.623 0.023 RESID 139 (S): -1.584 0.120 0.944 -0.110 -0.250 -0.653 RESID 140 (N): -1.103 0.044 0.186 -0.343 0.279 0.602 RESID 141 (I): 2.755 0.063 -0.179 -0.444 -1.459 0.815 RESID 142 (N): 0.746 0.185 1.384 -0.405 -1.138 -0.126 RESID 143 (E): 0.270 0.088 -0.297 0.489 0.138 -0.051 RESID 144 (V): -0.348 -0.130 -0.193 0.555 -0.143 -0.205 RESID 145 (L): -1.915 -0.061 1.647 0.212 -0.376 0.788 RESID 146 (A): -0.493 0.145 0.272 -0.133 -0.488 -0.658 RESID 147 (K): -0.796 0.149 0.191 -1.937 0.186 0.059 RESID 148 (L): 1.326 -0.143 -0.013 0.840 -0.709 0.072 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 130 Average Difference: 0.167 +/- 2.845 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 146 Average Difference: 0.015 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 143 Average Difference: -0.181 +/- 1.047 ppm DATA CS_STAT_INFO CA RMS: 1.286 ppm Count: 146 Average Difference: -0.203 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 139 Average Difference: 0.026 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 132 Average Difference: -0.083 +/- 0.489 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 121.952 4.365 RESID 2 (A): HA 4.294 4.294 4.219 0.075 RESID 2 (A): C 177.285 177.285 177.593 -0.308 RESID 2 (A): CA 52.361 52.361 52.430 -0.069 RESID 2 (A): CB 19.135 19.135 19.191 -0.056 RESID 2 (A): H 8.532 8.532 8.316 0.216 RESID 3 (R): N 122.153 122.153 115.288 6.865 RESID 3 (R): HA 4.549 4.549 4.305 0.244 RESID 3 (R): C 174.172 174.172 173.833 0.339 RESID 3 (R): CA 53.157 53.157 55.644 -2.487 RESID 3 (R): CB 33.689 33.689 28.569 5.120 RESID 3 (R): H 8.365 8.365 8.042 0.323 RESID 4 (P): HA 4.421 4.421 4.517 -0.096 RESID 4 (P): C 176.611 176.611 175.169 1.442 RESID 4 (P): CA 62.896 62.896 63.182 -0.286 RESID 4 (P): CB 31.678 31.678 30.358 1.320 RESID 5 (I): N 121.708 121.708 120.857 0.851 RESID 5 (I): HA 4.132 4.132 4.371 -0.239 RESID 5 (I): C 176.192 176.192 174.243 1.949 RESID 5 (I): CA 61.082 61.082 60.877 0.205 RESID 5 (I): CB 38.567 38.567 40.288 -1.721 RESID 5 (I): H 8.299 8.299 7.837 0.462 RESID 6 (V): N 125.784 125.784 127.976 -2.192 RESID 6 (V): HA 4.143 4.143 4.487 -0.344 RESID 6 (V): C 175.804 175.804 175.084 0.720 RESID 6 (V): CA 62.102 62.102 62.337 -0.235 RESID 6 (V): CB 32.651 32.651 32.486 0.165 RESID 6 (V): H 8.276 8.276 8.460 -0.184 RESID 7 (V): N 125.834 125.834 125.646 0.188 RESID 7 (V): HA 4.139 4.139 4.136 0.003 RESID 7 (V): C 176.092 176.092 175.545 0.547 RESID 7 (V): CA 62.148 62.148 62.322 -0.174 RESID 7 (V): CB 32.425 32.425 32.561 -0.136 RESID 7 (V): H 8.373 8.373 8.556 -0.183 RESID 8 (G): N 113.433 113.433 110.530 2.903 RESID 8 (G): C 170.954 170.954 172.885 -1.931 RESID 8 (G): CA 44.175 44.175 44.689 -0.514 RESID 8 (G): H 8.329 8.329 8.357 -0.028 RESID 9 (P): C 174.457 174.457 175.039 -0.582 RESID 9 (P): CA 61.279 61.279 61.935 -0.656 RESID 9 (P): CB 30.772 30.772 31.163 -0.391 RESID 10 (P): C 174.298 174.298 175.584 -1.286 RESID 10 (P): CA 61.352 61.352 61.734 -0.382 RESID 10 (P): CB 30.301 30.301 31.183 -0.882 RESID 11 (P): C 174.799 174.799 176.907 -2.108 RESID 11 (P): CA 61.382 61.382 61.684 -0.302 RESID 11 (P): CB 30.856 30.856 31.083 -0.227 RESID 12 (P): HA 4.420 4.420 4.421 -0.001 RESID 12 (P): C 177.050 177.050 177.050 0.000 RESID 12 (P): CA 62.755 62.755 64.553 -1.798 RESID 12 (P): CB 31.867 31.867 31.763 0.104 RESID 13 (L): N 122.277 122.277 112.683 9.594 RESID 13 (L): HA 4.318 4.318 4.795 -0.477 RESID 13 (L): C 177.667 177.667 176.372 1.295 RESID 13 (L): CA 55.337 55.337 54.054 1.283 RESID 13 (L): CB 42.132 42.132 41.661 0.471 RESID 13 (L): H 8.390 8.390 7.541 0.849 RESID 14 (S): N 116.217 116.217 115.627 0.590 RESID 14 (S): HA 4.429 4.429 4.132 0.297 RESID 14 (S): C 175.007 175.007 173.608 1.399 RESID 14 (S): CA 58.305 58.305 59.153 -0.848 RESID 14 (S): CB 63.438 63.438 63.080 0.359 RESID 14 (S): H 8.314 8.314 7.476 0.838 RESID 15 (G): N 110.768 110.768 108.699 2.069 RESID 15 (G): C 174.457 174.457 173.654 0.803 RESID 15 (G): CA 45.504 45.504 44.687 0.817 RESID 15 (G): H 8.436 8.436 8.449 -0.013 RESID 16 (G): N 108.501 108.501 109.694 -1.193 RESID 16 (G): C 173.717 173.717 173.968 -0.251 RESID 16 (G): CA 44.746 44.746 43.631 1.115 RESID 16 (G): H 8.237 8.237 8.384 -0.147 RESID 17 (L): N 122.717 122.717 119.651 3.066 RESID 17 (L): HA 4.572 4.572 4.611 -0.039 RESID 17 (L): C 175.465 175.465 175.482 -0.017 RESID 17 (L): CA 53.334 53.334 53.300 0.034 RESID 17 (L): CB 41.527 41.527 41.498 0.029 RESID 17 (L): H 8.180 8.180 8.217 -0.037 RESID 18 (P): HA 4.425 4.425 4.466 -0.041 RESID 18 (P): C 177.505 177.505 177.553 -0.048 RESID 18 (P): CA 63.535 63.535 63.236 0.299 RESID 18 (P): CB 31.827 31.827 32.148 -0.321 RESID 19 (G): N 109.845 109.845 112.805 -2.960 RESID 19 (G): C 174.710 174.710 175.964 -1.254 RESID 19 (G): CA 45.378 45.378 45.814 -0.436 RESID 19 (G): H 8.614 8.614 8.834 -0.220 RESID 20 (T): N 112.697 112.697 115.646 -2.949 RESID 20 (T): HA 4.362 4.362 4.040 0.322 RESID 20 (T): C 174.913 174.913 176.094 -1.181 RESID 20 (T): CA 61.852 61.852 64.261 -2.409 RESID 20 (T): CB 69.803 69.803 68.847 0.956 RESID 20 (T): H 8.011 8.011 8.290 -0.279 RESID 21 (E): N 123.233 123.233 118.003 5.230 RESID 21 (E): HA 4.282 4.282 4.146 0.136 RESID 21 (E): C 176.296 176.296 176.976 -0.680 RESID 21 (E): CA 56.965 56.965 58.459 -1.494 RESID 21 (E): CB 29.941 29.941 28.662 1.279 RESID 21 (E): H 8.735 8.735 8.599 0.136 RESID 22 (N): N 119.605 119.605 118.406 1.199 RESID 22 (N): HA 4.735 4.735 4.879 -0.144 RESID 22 (N): C 175.406 175.406 174.962 0.444 RESID 22 (N): CA 53.283 53.283 52.632 0.651 RESID 22 (N): CB 38.855 38.855 38.784 0.071 RESID 22 (N): H 8.511 8.511 7.965 0.546 RESID 23 (S): N 116.810 116.810 114.660 2.150 RESID 23 (S): HA 4.411 4.411 4.044 0.367 RESID 23 (S): C 174.597 174.597 175.330 -0.733 RESID 23 (S): CA 58.700 58.700 61.893 -3.193 RESID 23 (S): CB 63.811 63.811 61.756 2.055 RESID 23 (S): H 8.335 8.335 8.332 0.003 RESID 24 (D): N 122.299 122.299 122.446 -0.147 RESID 24 (D): HA 4.574 4.574 4.545 0.029 RESID 24 (D): C 176.498 176.498 176.910 -0.412 RESID 24 (D): CA 54.905 54.905 55.343 -0.438 RESID 24 (D): CB 40.902 40.902 40.957 -0.055 RESID 24 (D): H 8.456 8.456 8.486 -0.030 RESID 25 (Q): N 120.032 120.032 121.593 -1.561 RESID 25 (Q): HA 4.237 4.237 4.325 -0.088 RESID 25 (Q): C 176.011 176.011 175.019 0.992 RESID 25 (Q): CA 56.173 56.173 54.721 1.452 RESID 25 (Q): CB 29.127 29.127 27.799 1.327 RESID 25 (Q): H 8.188 8.188 7.623 0.565 RESID 26 (A): N 124.260 124.260 125.787 -1.527 RESID 26 (A): HA 4.266 4.266 4.320 -0.054 RESID 26 (A): C 178.001 178.001 177.309 0.692 RESID 26 (A): CA 52.623 52.623 52.603 0.020 RESID 26 (A): CB 18.752 18.752 19.761 -1.009 RESID 26 (A): H 8.242 8.242 7.874 0.368 RESID 27 (R): N 120.165 120.165 120.259 -0.094 RESID 27 (R): HA 4.293 4.293 4.339 -0.046 RESID 27 (R): C 176.263 176.263 175.522 0.741 RESID 27 (R): CA 56.166 56.166 55.837 0.329 RESID 27 (R): CB 30.610 30.610 30.399 0.211 RESID 27 (R): H 8.206 8.206 8.137 0.069 RESID 28 (D): N 120.786 120.786 119.348 1.438 RESID 28 (D): HA 4.578 4.578 4.681 -0.103 RESID 28 (D): C 176.867 176.867 176.686 0.181 RESID 28 (D): CA 54.304 54.304 54.325 -0.021 RESID 28 (D): CB 40.980 40.980 42.117 -1.137 RESID 28 (D): H 8.318 8.318 7.796 0.522 RESID 29 (G): N 109.645 109.645 112.362 -2.717 RESID 29 (G): C 174.550 174.550 173.286 1.264 RESID 29 (G): CA 45.371 45.371 44.589 0.782 RESID 29 (G): H 8.381 8.381 8.146 0.235 RESID 30 (T): N 113.478 113.478 112.408 1.070 RESID 30 (T): HA 4.279 4.279 4.161 0.118 RESID 30 (T): C 174.550 174.550 173.799 0.751 RESID 30 (T): CA 62.197 62.197 62.390 -0.193 RESID 30 (T): CB 69.834 69.834 68.925 0.909 RESID 30 (T): H 8.118 8.118 7.984 0.134 RESID 31 (L): N 125.438 125.438 126.788 -1.350 RESID 31 (L): HA 4.605 4.605 4.701 -0.096 RESID 31 (L): C 175.354 175.354 174.958 0.396 RESID 31 (L): CA 52.903 52.903 52.657 0.246 RESID 31 (L): CB 41.753 41.753 41.796 -0.043 RESID 31 (L): H 8.164 8.164 8.213 -0.049 RESID 32 (P): HA 4.355 4.355 4.544 -0.189 RESID 32 (P): C 176.448 176.448 176.806 -0.358 RESID 32 (P): CA 63.183 63.183 62.446 0.737 RESID 32 (P): CB 31.672 31.672 32.586 -0.914 RESID 33 (Y): N 119.769 119.769 118.117 1.652 RESID 33 (Y): HA 4.558 4.558 4.298 0.260 RESID 33 (Y): C 175.914 175.914 174.445 1.469 RESID 33 (Y): CA 57.839 57.839 59.189 -1.350 RESID 33 (Y): CB 38.335 38.335 38.193 0.142 RESID 33 (Y): H 8.099 8.099 8.660 -0.561 RESID 34 (T): N 115.311 115.311 106.139 9.172 RESID 34 (T): HA 4.258 4.258 3.826 0.432 RESID 34 (T): C 174.362 174.362 173.463 0.899 RESID 34 (T): CA 61.462 61.462 61.291 0.171 RESID 34 (T): CB 70.050 70.050 68.260 1.790 RESID 34 (T): H 7.839 7.839 7.003 0.836 RESID 35 (K): N 122.839 122.839 121.152 1.687 RESID 35 (K): HA 4.192 4.192 3.632 0.560 RESID 35 (K): CA 56.453 56.453 59.266 -2.813 RESID 35 (K): CB 32.750 32.750 31.599 1.151 RESID 35 (K): H 8.205 8.205 7.186 1.019 RESID 36 (D): HA 4.455 4.455 4.719 -0.264 RESID 36 (D): C 178.037 178.037 178.651 -0.614 RESID 36 (D): CA 57.893 57.893 56.791 1.102 RESID 36 (D): CB 42.373 42.373 40.447 1.926 RESID 36 (D): H 7.999 7.999 8.505 -0.506 RESID 37 (R): N 118.703 118.703 120.618 -1.915 RESID 37 (R): HA 3.801 3.801 3.977 -0.176 RESID 37 (R): C 178.008 178.008 178.008 0.000 RESID 37 (R): CA 60.013 60.013 58.883 1.130 RESID 37 (R): CB 30.442 30.442 29.745 0.697 RESID 37 (R): H 8.917 8.917 7.674 1.243 RESID 38 (F): N 117.884 117.884 116.610 1.274 RESID 38 (F): HA 4.103 4.103 4.177 -0.074 RESID 38 (F): C 178.384 178.384 177.430 0.954 RESID 38 (F): CA 61.864 61.864 59.737 2.127 RESID 38 (F): CB 39.203 39.203 38.135 1.069 RESID 38 (F): H 7.572 7.572 7.200 0.372 RESID 39 (Y): N 117.866 117.866 115.891 1.975 RESID 39 (Y): HA 4.490 4.490 4.476 0.014 RESID 39 (Y): C 179.544 179.544 177.039 2.505 RESID 39 (Y): CA 57.673 57.673 60.101 -2.428 RESID 39 (Y): CB 40.834 40.834 38.334 2.500 RESID 39 (Y): H 7.776 7.776 7.543 0.233 RESID 40 (L): N 119.124 119.124 119.677 -0.553 RESID 40 (L): HA 4.078 4.078 4.346 -0.268 RESID 40 (L): CA 58.104 58.104 55.931 2.174 RESID 40 (L): CB 40.334 40.334 42.885 -2.551 RESID 40 (L): H 8.987 8.987 7.253 1.734 RESID 41 (Q): C 173.826 173.826 173.709 0.117 RESID 41 (Q): CA 53.329 53.329 52.472 0.857 RESID 41 (Q): CB 29.121 29.121 30.759 -1.638 RESID 42 (P): HA 4.591 4.591 4.441 0.150 RESID 42 (P): C 176.576 176.576 176.500 0.076 RESID 42 (P): CA 63.414 63.414 62.832 0.582 RESID 42 (P): CB 32.219 32.219 32.210 0.009 RESID 43 (L): N 123.140 123.140 120.520 2.620 RESID 43 (L): HA 4.950 4.950 4.697 0.253 RESID 43 (L): C 174.668 174.668 176.335 -1.667 RESID 43 (L): CA 51.693 51.693 53.160 -1.467 RESID 43 (L): CB 44.496 44.496 41.007 3.490 RESID 43 (L): H 8.436 8.436 8.089 0.347 RESID 44 (P): C 175.261 175.261 176.444 -1.183 RESID 44 (P): CA 61.348 61.348 61.242 0.106 RESID 44 (P): CB 30.811 30.811 31.267 -0.456 RESID 45 (P): HA 3.991 3.991 4.310 -0.319 RESID 45 (P): C 178.342 178.342 178.433 -0.091 RESID 45 (P): CA 66.710 66.710 65.228 1.482 RESID 45 (P): CB 32.245 32.245 31.756 0.489 RESID 46 (T): N 113.415 113.415 110.369 3.046 RESID 46 (T): HA 3.987 3.987 4.166 -0.179 RESID 46 (T): C 176.671 176.671 176.758 -0.087 RESID 46 (T): CA 66.476 66.476 65.231 1.245 RESID 46 (T): CB 67.881 67.881 68.339 -0.458 RESID 46 (T): H 8.726 8.726 8.268 0.458 RESID 47 (E): N 122.656 122.656 121.954 0.702 RESID 47 (E): HA 4.151 4.151 4.230 -0.079 RESID 47 (E): C 179.288 179.288 177.983 1.305 RESID 47 (E): CA 59.399 59.399 58.076 1.323 RESID 47 (E): CB 30.240 30.240 29.245 0.995 RESID 47 (E): H 7.788 7.788 7.873 -0.085 RESID 48 (A): N 125.745 125.745 121.806 3.939 RESID 48 (A): HA 3.988 3.988 4.216 -0.228 RESID 48 (A): C 179.169 179.169 178.705 0.464 RESID 48 (A): CA 55.177 55.177 54.567 0.610 RESID 48 (A): CB 18.095 18.095 18.349 -0.254 RESID 48 (A): H 9.216 9.216 7.802 1.414 RESID 49 (A): N 118.860 118.860 120.648 -1.788 RESID 49 (A): HA 3.861 3.861 4.124 -0.263 RESID 49 (A): C 178.795 178.795 179.780 -0.985 RESID 49 (A): CA 55.351 55.351 55.005 0.346 RESID 49 (A): CB 17.829 17.829 18.439 -0.610 RESID 49 (A): H 7.876 7.876 7.798 0.078 RESID 50 (Q): N 114.588 114.588 117.845 -3.257 RESID 50 (Q): HA 4.083 4.083 4.128 -0.045 RESID 50 (Q): C 178.779 178.779 178.955 -0.176 RESID 50 (Q): CA 58.164 58.164 59.208 -1.044 RESID 50 (Q): CB 27.727 27.727 28.814 -1.087 RESID 50 (Q): H 7.077 7.077 7.805 -0.728 RESID 51 (R): N 122.658 122.658 119.992 2.666 RESID 51 (R): HA 4.130 4.130 4.237 -0.107 RESID 51 (R): C 178.701 178.701 178.642 0.059 RESID 51 (R): CA 60.411 60.411 60.001 0.410 RESID 51 (R): CB 29.239 29.239 30.297 -1.058 RESID 51 (R): H 8.050 8.050 7.955 0.095 RESID 52 (A): N 122.617 122.617 122.568 0.049 RESID 52 (A): HA 4.198 4.198 4.127 0.071 RESID 52 (A): C 179.455 179.455 179.157 0.298 RESID 52 (A): CA 54.248 54.248 55.198 -0.950 RESID 52 (A): CB 17.359 17.359 18.250 -0.891 RESID 52 (A): H 8.776 8.776 8.526 0.250 RESID 53 (K): N 115.660 115.660 118.319 -2.659 RESID 53 (K): HA 3.809 3.809 3.951 -0.142 RESID 53 (K): C 179.741 179.741 178.517 1.224 RESID 53 (K): CA 60.418 60.418 59.887 0.531 RESID 53 (K): CB 32.119 32.119 32.443 -0.324 RESID 53 (K): H 7.559 7.559 7.917 -0.358 RESID 54 (V): N 121.965 121.965 118.487 3.478 RESID 54 (V): HA 3.742 3.742 3.692 0.050 RESID 54 (V): C 179.383 179.383 177.995 1.388 RESID 54 (V): CA 66.732 66.732 65.537 1.195 RESID 54 (V): CB 31.122 31.122 31.129 -0.007 RESID 54 (V): H 7.532 7.532 7.235 0.297 RESID 55 (S): N 118.423 118.423 116.278 2.145 RESID 55 (S): HA 4.189 4.189 4.109 0.080 RESID 55 (S): C 176.311 176.311 176.721 -0.410 RESID 55 (S): CA 62.031 62.031 61.608 0.423 RESID 55 (S): CB 62.481 62.481 63.070 -0.589 RESID 55 (S): H 8.796 8.796 8.585 0.211 RESID 56 (A): N 121.540 121.540 123.084 -1.544 RESID 56 (A): HA 3.988 3.988 4.198 -0.210 RESID 56 (A): C 178.860 178.860 179.205 -0.345 RESID 56 (A): CA 55.387 55.387 55.090 0.298 RESID 56 (A): CB 17.976 17.976 18.413 -0.437 RESID 56 (A): H 8.946 8.946 8.278 0.668 RESID 57 (S): N 113.374 113.374 113.034 0.340 RESID 57 (S): HA 4.383 4.383 4.238 0.145 RESID 57 (S): C 177.322 177.322 176.784 0.538 RESID 57 (S): CA 62.036 62.036 61.211 0.825 RESID 57 (S): CB 62.812 62.812 62.614 0.198 RESID 57 (S): H 7.914 7.914 7.460 0.454 RESID 58 (E): N 121.798 121.798 120.349 1.449 RESID 58 (E): HA 4.157 4.157 4.149 0.008 RESID 58 (E): C 180.669 180.669 179.508 1.161 RESID 58 (E): CA 59.268 59.268 58.551 0.717 RESID 58 (E): CB 32.639 32.639 29.327 3.312 RESID 58 (E): H 8.141 8.141 7.700 0.441 RESID 59 (I): N 122.257 122.257 120.128 2.129 RESID 59 (I): HA 3.788 3.788 3.829 -0.041 RESID 59 (I): C 177.566 177.566 177.742 -0.176 RESID 59 (I): CA 65.564 65.564 64.467 1.097 RESID 59 (I): CB 36.539 36.539 37.931 -1.392 RESID 59 (I): H 8.048 8.048 7.514 0.534 RESID 60 (L): N 117.387 117.387 118.829 -1.442 RESID 60 (L): HA 4.182 4.182 4.206 -0.024 RESID 60 (L): C 180.571 180.571 178.231 2.340 RESID 60 (L): CA 57.879 57.879 57.058 0.821 RESID 60 (L): CB 40.654 40.654 41.220 -0.566 RESID 60 (L): H 7.680 7.680 7.634 0.046 RESID 61 (N): N 115.815 115.815 117.235 -1.420 RESID 61 (N): HA 4.878 4.878 4.634 0.244 RESID 61 (N): C 176.499 176.499 176.776 -0.277 RESID 61 (N): CA 54.041 54.041 54.203 -0.162 RESID 61 (N): CB 38.248 38.248 38.170 0.078 RESID 61 (N): H 7.649 7.649 7.814 -0.165 RESID 62 (V): N 113.212 113.212 121.771 -8.559 RESID 62 (V): HA 4.478 4.478 3.918 0.560 RESID 62 (V): C 177.001 177.001 177.182 -0.181 RESID 62 (V): CA 63.379 63.379 64.519 -1.140 RESID 62 (V): CB 31.839 31.839 31.346 0.493 RESID 62 (V): H 8.077 8.077 7.822 0.255 RESID 63 (K): N 122.802 122.802 120.345 2.457 RESID 63 (K): HA 3.284 3.284 3.727 -0.443 RESID 63 (K): C 177.215 177.215 178.578 -1.363 RESID 63 (K): CA 58.637 58.637 58.659 -0.022 RESID 63 (K): CB 31.376 31.376 31.632 -0.256 RESID 63 (K): H 7.065 7.065 7.425 -0.360 RESID 64 (Q): N 115.109 115.109 117.373 -2.264 RESID 64 (Q): HA 4.067 4.067 4.032 0.035 RESID 64 (Q): C 177.275 177.275 178.265 -0.990 RESID 64 (Q): CA 58.142 58.142 57.998 0.144 RESID 64 (Q): CB 27.096 27.096 28.332 -1.236 RESID 64 (Q): H 7.633 7.633 7.878 -0.245 RESID 65 (F): N 117.172 117.172 120.461 -3.289 RESID 65 (F): HA 4.327 4.327 4.210 0.117 RESID 65 (F): C 177.929 177.929 176.536 1.393 RESID 65 (F): CA 58.959 58.959 60.984 -2.026 RESID 65 (F): CB 39.117 39.117 38.689 0.428 RESID 65 (F): H 7.171 7.171 7.945 -0.774 RESID 66 (I): N 120.163 120.163 118.159 2.004 RESID 66 (I): HA 3.263 3.263 2.735 0.528 RESID 66 (I): C 174.811 174.811 177.494 -2.683 RESID 66 (I): CA 65.540 65.540 64.268 1.272 RESID 66 (I): CB 37.624 37.624 36.954 0.670 RESID 66 (I): H 7.381 7.381 7.057 0.324 RESID 67 (D): N 112.431 112.431 119.696 -7.265 RESID 67 (D): HA 4.223 4.223 4.346 -0.123 RESID 67 (D): C 177.672 177.672 178.241 -0.569 RESID 67 (D): CA 57.242 57.242 56.659 0.583 RESID 67 (D): CB 39.807 39.807 40.663 -0.856 RESID 67 (D): H 7.014 7.014 7.437 -0.423 RESID 68 (R): N 113.824 113.824 118.277 -4.453 RESID 68 (R): HA 4.257 4.257 3.926 0.331 RESID 68 (R): C 174.692 174.692 176.644 -1.952 RESID 68 (R): CA 55.374 55.374 57.692 -2.318 RESID 68 (R): CB 31.191 31.191 30.510 0.681 RESID 68 (R): H 6.901 6.901 7.487 -0.586 RESID 69 (K): N 118.878 118.878 114.115 4.763 RESID 69 (K): HA 4.238 4.238 2.624 1.613 RESID 69 (K): C 174.137 174.137 174.937 -0.800 RESID 69 (K): CA 56.617 56.617 56.363 0.254 RESID 69 (K): CB 28.499 28.499 29.436 -0.938 RESID 69 (K): H 7.576 7.576 7.693 -0.117 RESID 70 (A): N 122.931 122.931 121.292 1.639 RESID 70 (A): HA 4.576 4.576 4.212 0.364 RESID 70 (A): C 177.429 177.429 177.500 -0.071 RESID 70 (A): CA 48.979 48.979 50.802 -1.823 RESID 70 (A): CB 17.116 17.116 17.076 0.040 RESID 70 (A): H 8.021 8.021 7.395 0.626 RESID 71 (W): N 119.538 119.538 123.144 -3.606 RESID 71 (W): HA 4.464 4.464 4.566 -0.102 RESID 71 (W): C 175.088 175.088 177.301 -2.213 RESID 71 (W): CA 61.247 61.247 60.584 0.663 RESID 71 (W): CB 27.683 27.683 27.599 0.085 RESID 71 (W): H 7.039 7.039 7.427 -0.388 RESID 72 (P): C 179.767 179.767 178.002 1.765 RESID 72 (P): CA 65.943 65.943 64.683 1.260 RESID 72 (P): CB 29.987 29.987 31.308 -1.321 RESID 74 (L): HA 3.888 3.888 3.863 0.025 RESID 74 (L): CA 53.960 53.960 57.706 -3.746 RESID 74 (L): CB 42.570 42.570 41.282 1.288 RESID 74 (L): H 7.243 7.243 7.594 -0.351 RESID 75 (Q): N 112.641 112.641 117.815 -5.174 RESID 75 (Q): HA 3.960 3.960 3.806 0.154 RESID 75 (Q): C 177.566 177.566 177.392 0.174 RESID 75 (Q): CA 62.216 62.216 59.164 3.052 RESID 75 (Q): H 7.778 7.778 8.483 -0.706 RESID 76 (N): N 122.906 122.906 117.234 5.672 RESID 76 (N): HA 4.476 4.476 4.554 -0.078 RESID 76 (N): C 179.848 179.848 177.334 2.514 RESID 76 (N): CA 58.720 58.720 55.662 3.058 RESID 76 (N): CB 36.814 36.814 38.777 -1.963 RESID 76 (N): H 7.840 7.840 7.632 0.208 RESID 77 (D): N 122.220 122.220 121.110 1.110 RESID 77 (D): HA 4.456 4.456 4.369 0.087 RESID 77 (D): C 178.326 178.326 178.965 -0.639 RESID 77 (D): CA 58.238 58.238 57.281 0.957 RESID 77 (D): CB 41.976 41.976 40.930 1.046 RESID 77 (D): H 8.751 8.751 8.198 0.553 RESID 78 (L): N 117.943 117.943 120.161 -2.218 RESID 78 (L): HA 4.011 4.011 4.184 -0.173 RESID 78 (L): C 178.037 178.037 178.259 -0.222 RESID 78 (L): CA 58.337 58.337 57.522 0.815 RESID 78 (L): CB 43.220 43.220 41.988 1.232 RESID 78 (L): H 8.679 8.679 8.147 0.532 RESID 79 (R): N 115.864 115.864 118.812 -2.948 RESID 79 (R): HA 3.986 3.986 4.061 -0.075 RESID 79 (R): C 179.640 179.640 178.782 0.858 RESID 79 (R): CA 59.449 59.449 58.920 0.529 RESID 79 (R): CB 30.038 30.038 29.742 0.296 RESID 79 (R): H 8.019 8.019 7.644 0.375 RESID 80 (L): N 120.372 120.372 120.825 -0.453 RESID 80 (L): HA 3.921 3.921 3.977 -0.056 RESID 80 (L): C 178.661 178.661 178.930 -0.269 RESID 80 (L): CA 57.886 57.886 58.050 -0.164 RESID 80 (L): CB 42.408 42.408 41.678 0.730 RESID 80 (L): H 7.417 7.417 8.385 -0.968 RESID 81 (R): N 114.977 114.977 118.530 -3.553 RESID 81 (R): HA 3.915 3.915 4.171 -0.256 RESID 81 (R): C 179.411 179.411 178.457 0.954 RESID 81 (R): CA 57.912 57.912 59.735 -1.823 RESID 81 (R): CB 29.374 29.374 29.841 -0.467 RESID 81 (R): H 8.397 8.397 7.490 0.907 RESID 82 (A): N 119.805 119.805 121.946 -2.141 RESID 82 (A): HA 4.181 4.181 4.200 -0.019 RESID 82 (A): C 179.414 179.414 179.348 0.066 RESID 82 (A): CA 55.488 55.488 55.162 0.326 RESID 82 (A): CB 18.698 18.698 17.907 0.791 RESID 82 (A): H 9.140 9.140 7.948 1.192 RESID 83 (S): N 114.702 114.702 114.702 0.000 RESID 83 (S): HA 4.253 4.253 3.634 0.619 RESID 83 (S): C 179.787 179.787 176.257 3.530 RESID 83 (S): CA 61.927 61.927 60.908 1.019 RESID 83 (S): CB 62.704 62.704 62.992 -0.288 RESID 83 (S): H 7.751 7.751 7.857 -0.106 RESID 84 (Y): N 113.337 113.337 122.860 -9.523 RESID 84 (Y): HA 3.286 3.286 4.339 -1.053 RESID 84 (Y): C 175.253 175.253 178.015 -2.762 RESID 84 (Y): CA 59.142 59.142 61.776 -2.634 RESID 84 (Y): CB 42.023 42.023 38.133 3.890 RESID 84 (Y): H 7.045 7.045 7.841 -0.796 RESID 85 (L): N 121.592 121.592 120.725 0.867 RESID 85 (L): HA 3.793 3.793 4.123 -0.331 RESID 85 (L): C 177.337 177.337 178.419 -1.082 RESID 85 (L): CA 59.137 59.137 57.820 1.317 RESID 85 (L): CB 41.724 41.724 41.799 -0.075 RESID 85 (L): H 7.817 7.817 8.449 -0.632 RESID 86 (R): N 115.275 115.275 119.300 -4.025 RESID 86 (R): HA 3.836 3.836 4.058 -0.222 RESID 86 (R): C 178.060 178.060 178.674 -0.614 RESID 86 (R): CA 60.211 60.211 59.908 0.303 RESID 86 (R): CB 30.005 30.005 29.905 0.100 RESID 86 (R): H 8.091 8.091 8.037 0.054 RESID 87 (Y): N 115.945 115.945 118.756 -2.811 RESID 87 (Y): HA 4.340 4.340 4.230 0.110 RESID 87 (Y): C 177.599 177.599 178.392 -0.793 RESID 87 (Y): CA 56.443 56.443 60.242 -3.799 RESID 87 (Y): CB 38.864 38.864 37.628 1.236 RESID 87 (Y): H 8.164 8.164 8.075 0.089 RESID 88 (D): N 120.649 120.649 119.634 1.015 RESID 88 (D): HA 4.440 4.440 4.443 -0.003 RESID 88 (D): C 178.265 178.265 178.841 -0.576 RESID 88 (D): CA 57.924 57.924 57.628 0.296 RESID 88 (D): CB 42.144 42.144 40.872 1.272 RESID 88 (D): H 8.021 8.021 8.009 0.012 RESID 89 (L): N 118.115 118.115 120.939 -2.824 RESID 89 (L): HA 4.003 4.003 4.143 -0.140 RESID 89 (L): C 178.075 178.075 178.139 -0.064 RESID 89 (L): CA 58.794 58.794 56.980 1.815 RESID 89 (L): CB 42.181 42.181 41.617 0.564 RESID 89 (L): H 8.665 8.665 8.626 0.039 RESID 90 (K): N 115.802 115.802 118.636 -2.834 RESID 90 (K): HA 3.980 3.980 4.074 -0.094 RESID 90 (K): C 179.669 179.669 178.685 0.984 RESID 90 (K): CA 60.118 60.118 59.203 0.915 RESID 90 (K): CB 31.763 31.763 31.904 -0.141 RESID 90 (K): H 8.002 8.002 8.394 -0.392 RESID 91 (T): N 117.273 117.273 115.544 1.729 RESID 91 (T): HA 3.838 3.838 4.251 -0.413 RESID 91 (T): C 179.536 179.536 176.740 2.796 RESID 91 (T): CA 66.719 66.719 65.947 0.772 RESID 91 (T): CB 68.426 68.426 68.945 -0.519 RESID 91 (T): H 7.365 7.365 7.638 -0.273 RESID 92 (V): N 118.866 118.866 123.409 -4.543 RESID 92 (V): HA 3.419 3.419 4.017 -0.598 RESID 92 (V): C 178.807 178.807 178.748 0.059 RESID 92 (V): CA 67.210 67.210 66.295 0.915 RESID 92 (V): CB 32.308 32.308 31.176 1.132 RESID 92 (V): H 7.964 7.964 8.071 -0.107 RESID 93 (I): N 118.869 118.869 114.105 4.764 RESID 93 (I): HA 3.378 3.378 3.791 -0.413 RESID 93 (I): C 178.037 178.037 176.478 1.559 RESID 93 (I): CA 66.531 66.531 63.577 2.954 RESID 93 (I): CB 38.361 38.361 36.615 1.746 RESID 93 (I): H 8.976 8.976 8.129 0.847 RESID 94 (S): N 112.225 112.225 115.436 -3.211 RESID 94 (S): HA 4.195 4.195 4.483 -0.288 RESID 94 (S): C 174.264 174.264 175.376 -1.112 RESID 94 (S): CA 61.516 61.516 59.932 1.584 RESID 94 (S): CB 62.949 62.949 63.642 -0.693 RESID 94 (S): H 7.757 7.757 7.645 0.112 RESID 95 (A): N 121.015 121.015 122.723 -1.708 RESID 95 (A): HA 4.556 4.556 4.336 0.220 RESID 95 (A): C 177.789 177.789 177.355 0.434 RESID 95 (A): CA 51.612 51.612 53.489 -1.877 RESID 95 (A): CB 19.864 19.864 19.364 0.500 RESID 95 (A): H 7.159 7.159 7.793 -0.634 RESID 96 (K): N 120.570 120.570 118.039 2.531 RESID 96 (K): HA 3.883 3.883 4.780 -0.897 RESID 96 (K): C 174.077 174.077 173.708 0.369 RESID 96 (K): CA 53.400 53.400 52.777 0.623 RESID 96 (K): CB 32.224 32.224 34.128 -1.904 RESID 96 (K): H 7.439 7.439 7.526 -0.087 RESID 97 (P): HA 4.548 4.548 4.448 0.100 RESID 97 (P): C 177.275 177.275 177.723 -0.448 RESID 97 (P): CA 62.529 62.529 62.796 -0.267 RESID 97 (P): CB 32.498 32.498 33.201 -0.703 RESID 98 (K): N 120.567 120.567 121.541 -0.974 RESID 98 (K): HA 3.842 3.842 3.985 -0.143 RESID 98 (K): C 178.098 178.098 178.233 -0.135 RESID 98 (K): CA 60.907 60.907 59.511 1.396 RESID 98 (K): CB 32.911 32.911 32.207 0.704 RESID 98 (K): H 8.627 8.627 8.503 0.124 RESID 99 (D): N 117.836 117.836 118.810 -0.974 RESID 99 (D): HA 4.491 4.491 4.410 0.081 RESID 99 (D): C 178.051 178.051 178.706 -0.655 RESID 99 (D): CA 57.211 57.211 57.473 -0.262 RESID 99 (D): CB 39.740 39.740 40.583 -0.843 RESID 99 (D): H 8.946 8.946 8.222 0.724 RESID 100 (E): N 120.622 120.622 118.387 2.235 RESID 100 (E): HA 4.331 4.331 4.062 0.269 RESID 100 (E): C 178.194 178.194 178.702 -0.508 RESID 100 (E): CA 57.991 57.991 58.814 -0.823 RESID 100 (E): CB 31.097 31.097 28.994 2.103 RESID 100 (E): H 7.844 7.844 8.703 -0.859 RESID 101 (K): N 120.722 120.722 119.115 1.607 RESID 101 (K): HA 3.845 3.845 4.174 -0.329 RESID 101 (K): C 178.250 178.250 177.916 0.334 RESID 101 (K): CA 60.617 60.617 56.821 3.796 RESID 101 (K): CB 32.857 32.857 31.761 1.096 RESID 101 (K): H 8.340 8.340 7.582 0.758 RESID 102 (K): N 117.984 117.984 119.877 -1.893 RESID 102 (K): HA 4.118 4.118 4.002 0.116 RESID 102 (K): C 179.027 179.027 178.753 0.274 RESID 102 (K): CA 59.678 59.678 59.126 0.552 RESID 102 (K): CB 32.471 32.471 31.656 0.815 RESID 102 (K): H 7.837 7.837 7.803 0.034 RESID 103 (S): N 113.241 113.241 114.775 -1.534 RESID 103 (S): HA 4.307 4.307 4.217 0.090 RESID 103 (S): C 177.670 177.670 176.515 1.155 RESID 103 (S): CA 61.695 61.695 61.386 0.309 RESID 103 (S): CB 62.531 62.531 62.958 -0.427 RESID 103 (S): H 7.995 7.995 7.715 0.280 RESID 104 (L): N 121.281 121.281 121.945 -0.664 RESID 104 (L): HA 4.242 4.242 4.064 0.178 RESID 104 (L): C 179.883 179.883 178.532 1.351 RESID 104 (L): CA 57.958 57.958 57.389 0.569 RESID 104 (L): CB 41.934 41.934 41.727 0.207 RESID 104 (L): H 8.066 8.066 7.633 0.433 RESID 105 (Q): N 122.396 122.396 119.376 3.020 RESID 105 (Q): HA 4.069 4.069 3.923 0.146 RESID 105 (Q): C 178.833 178.833 178.523 0.310 RESID 105 (Q): CA 59.586 59.586 59.390 0.196 RESID 105 (Q): CB 28.160 28.160 28.455 -0.295 RESID 105 (Q): H 8.965 8.965 8.408 0.557 RESID 106 (E): N 120.590 120.590 120.327 0.263 RESID 106 (E): HA 4.138 4.138 4.046 0.092 RESID 106 (E): C 179.631 179.631 179.014 0.617 RESID 106 (E): CA 59.582 59.582 59.729 -0.147 RESID 106 (E): CB 29.476 29.476 29.507 -0.031 RESID 106 (E): H 8.199 8.199 8.416 -0.217 RESID 107 (L): N 119.888 119.888 119.878 0.010 RESID 107 (L): HA 4.150 4.150 3.980 0.170 RESID 107 (L): C 179.661 179.661 179.198 0.463 RESID 107 (L): CA 57.706 57.706 57.838 -0.132 RESID 107 (L): CB 42.464 42.464 41.502 0.963 RESID 107 (L): H 7.953 7.953 7.621 0.332 RESID 108 (T): N 115.260 115.260 115.971 -0.711 RESID 108 (T): HA 4.299 4.299 3.667 0.632 RESID 108 (T): C 176.166 176.166 176.544 -0.378 RESID 108 (T): CA 67.673 67.673 66.963 0.710 RESID 108 (T): CB 67.465 67.465 68.203 -0.738 RESID 108 (T): H 8.645 8.645 8.593 0.052 RESID 109 (S): N 118.325 118.325 117.797 0.528 RESID 109 (S): HA 4.151 4.151 4.272 -0.121 RESID 109 (S): C 177.444 177.444 176.249 1.195 RESID 109 (S): CA 61.720 61.720 61.848 -0.128 RESID 109 (S): CB 62.277 62.277 62.978 -0.701 RESID 109 (S): H 8.285 8.285 7.907 0.378 RESID 110 (K): N 122.423 122.423 123.138 -0.715 RESID 110 (K): HA 4.128 4.128 4.083 0.045 RESID 110 (K): C 178.884 178.884 178.614 0.270 RESID 110 (K): CA 59.819 59.819 58.678 1.141 RESID 110 (K): CB 32.401 32.401 32.117 0.284 RESID 110 (K): H 7.582 7.582 7.950 -0.368 RESID 111 (L): N 120.270 120.270 120.482 -0.212 RESID 111 (L): HA 4.086 4.086 3.992 0.094 RESID 111 (L): C 177.917 177.917 177.970 -0.053 RESID 111 (L): CA 57.832 57.832 58.258 -0.426 RESID 111 (L): CB 41.085 41.085 41.828 -0.743 RESID 111 (L): H 7.947 7.947 8.122 -0.175 RESID 112 (F): N 116.713 116.713 116.037 0.676 RESID 112 (F): HA 4.296 4.296 4.240 0.056 RESID 112 (F): C 177.965 177.965 177.837 0.128 RESID 112 (F): CA 62.640 62.640 60.064 2.576 RESID 112 (F): CB 37.213 37.213 37.856 -0.643 RESID 112 (F): H 8.697 8.697 7.094 1.603 RESID 113 (S): N 116.862 116.862 116.484 0.378 RESID 113 (S): HA 4.470 4.470 4.251 0.219 RESID 113 (S): C 176.759 176.759 176.962 -0.203 RESID 113 (S): CA 62.121 62.121 61.834 0.286 RESID 113 (S): CB 62.139 62.139 62.532 -0.393 RESID 113 (S): H 8.110 8.110 7.706 0.404 RESID 114 (S): N 119.109 119.109 118.334 0.775 RESID 114 (S): HA 4.295 4.295 4.256 0.039 RESID 114 (S): C 176.318 176.318 176.538 -0.220 RESID 114 (S): CA 62.939 62.939 61.829 1.110 RESID 114 (S): CB 63.178 63.178 62.845 0.333 RESID 114 (S): H 8.165 8.165 7.784 0.381 RESID 115 (I): N 123.838 123.838 123.498 0.340 RESID 115 (I): HA 3.641 3.641 3.769 -0.128 RESID 115 (I): C 179.528 179.528 177.289 2.239 RESID 115 (I): CA 66.148 66.148 65.388 0.760 RESID 115 (I): CB 37.727 37.727 37.954 -0.227 RESID 115 (I): H 8.135 8.135 7.866 0.269 RESID 116 (D): N 120.581 120.581 120.348 0.233 RESID 116 (D): HA 4.439 4.439 4.414 0.025 RESID 116 (D): C 179.669 179.669 179.191 0.478 RESID 116 (D): CA 57.699 57.699 57.670 0.029 RESID 116 (D): CB 39.584 39.584 40.191 -0.606 RESID 116 (D): H 8.131 8.131 8.478 -0.347 RESID 117 (N): N 119.439 119.439 119.503 -0.064 RESID 117 (N): HA 4.320 4.320 4.333 -0.013 RESID 117 (N): C 177.334 177.334 177.198 0.136 RESID 117 (N): CA 55.653 55.653 55.345 0.308 RESID 117 (N): CB 36.116 36.116 37.736 -1.620 RESID 117 (N): H 7.953 7.953 8.045 -0.092 RESID 118 (L): N 125.510 125.510 121.521 3.989 RESID 118 (L): HA 4.244 4.244 4.172 0.072 RESID 118 (L): C 176.811 176.811 178.093 -1.282 RESID 118 (L): CA 57.769 57.769 58.065 -0.296 RESID 118 (L): CB 40.877 40.877 42.011 -1.134 RESID 118 (L): H 8.352 8.352 7.580 0.772 RESID 119 (D): N 120.222 120.222 119.862 0.360 RESID 119 (D): HA 4.125 4.125 4.265 -0.140 RESID 119 (D): C 178.310 178.310 178.163 0.147 RESID 119 (D): CA 57.940 57.940 57.166 0.774 RESID 119 (D): CB 41.848 41.848 40.775 1.073 RESID 119 (D): H 8.579 8.579 7.881 0.698 RESID 120 (H): N 117.587 117.587 119.079 -1.492 RESID 120 (H): HA 4.115 4.115 4.300 -0.185 RESID 120 (H): C 176.573 176.573 177.627 -1.054 RESID 120 (H): CA 60.844 60.844 59.953 0.891 RESID 120 (H): CB 29.010 29.010 29.589 -0.579 RESID 120 (H): H 8.170 8.170 8.052 0.118 RESID 121 (A): N 121.398 121.398 121.406 -0.008 RESID 121 (A): HA 3.994 3.994 4.130 -0.136 RESID 121 (A): C 178.239 178.239 178.879 -0.640 RESID 121 (A): CA 54.800 54.800 55.222 -0.422 RESID 121 (A): CB 17.844 17.844 18.469 -0.625 RESID 121 (A): H 8.168 8.168 8.352 -0.184 RESID 122 (A): N 117.609 117.609 121.564 -3.955 RESID 122 (A): HA 3.871 3.871 4.541 -0.670 RESID 122 (A): C 179.738 179.738 179.912 -0.174 RESID 122 (A): CA 54.459 54.459 55.562 -1.103 RESID 122 (A): CB 19.320 19.320 18.532 0.788 RESID 122 (A): H 7.822 7.822 8.088 -0.266 RESID 123 (K): N 122.148 122.148 117.336 4.812 RESID 123 (K): HA 3.811 3.811 4.188 -0.377 RESID 123 (K): C 178.828 178.828 178.528 0.300 RESID 123 (K): CA 59.565 59.565 58.700 0.865 RESID 123 (K): CB 32.068 32.068 32.664 -0.596 RESID 123 (K): H 8.062 8.062 8.002 0.060 RESID 124 (I): N 108.686 108.686 118.668 -9.982 RESID 124 (I): HA 4.128 4.128 3.976 0.152 RESID 124 (I): C 174.838 174.838 175.164 -0.326 RESID 124 (I): CA 61.063 61.063 60.605 0.458 RESID 124 (I): CB 37.200 37.200 38.314 -1.114 RESID 124 (I): H 7.457 7.457 7.927 -0.470 RESID 125 (K): N 120.011 120.011 118.680 1.331 RESID 125 (K): HA 4.294 4.294 2.932 1.362 RESID 125 (K): C 174.814 174.814 174.949 -0.135 RESID 125 (K): CA 55.940 55.940 56.952 -1.012 RESID 125 (K): CB 28.903 28.903 29.431 -0.528 RESID 125 (K): H 7.121 7.121 7.415 -0.294 RESID 126 (S): N 111.274 111.274 115.106 -3.832 RESID 126 (S): HA 5.103 5.103 4.854 0.249 RESID 126 (S): C 173.482 173.482 173.507 -0.025 RESID 126 (S): CA 53.133 53.133 54.721 -1.588 RESID 126 (S): CB 63.518 63.518 64.004 -0.486 RESID 126 (S): H 7.274 7.274 8.055 -0.781 RESID 127 (P): HA 4.480 4.480 4.581 -0.101 RESID 127 (P): C 179.083 179.083 178.456 0.627 RESID 127 (P): CA 65.872 65.872 64.721 1.151 RESID 127 (P): CB 32.537 32.537 32.246 0.291 RESID 128 (T): N 109.654 109.654 113.313 -3.659 RESID 128 (T): HA 4.145 4.145 4.400 -0.255 RESID 128 (T): C 178.503 178.503 176.938 1.565 RESID 128 (T): CA 65.146 65.146 65.939 -0.793 RESID 128 (T): CB 67.844 67.844 68.060 -0.216 RESID 128 (T): H 7.833 7.833 8.623 -0.790 RESID 129 (E): N 122.672 122.672 122.505 0.167 RESID 129 (E): HA 4.096 4.096 4.223 -0.127 RESID 129 (E): C 178.122 178.122 178.019 0.103 RESID 129 (E): CA 58.732 58.732 58.617 0.115 RESID 129 (E): CB 30.403 30.403 29.477 0.926 RESID 129 (E): H 8.077 8.077 7.746 0.331 RESID 130 (A): N 122.154 122.154 123.898 -1.744 RESID 130 (A): HA 4.060 4.060 4.308 -0.248 RESID 130 (A): C 179.145 179.145 179.738 -0.593 RESID 130 (A): CA 55.514 55.514 55.795 -0.282 RESID 130 (A): CB 18.188 18.188 18.560 -0.372 RESID 130 (A): H 8.733 8.733 8.333 0.400 RESID 131 (E): N 117.714 117.714 117.631 0.083 RESID 131 (E): HA 4.073 4.073 4.107 -0.034 RESID 131 (E): C 179.714 179.714 179.155 0.559 RESID 131 (E): CA 60.181 60.181 59.477 0.704 RESID 131 (E): CB 29.454 29.454 29.534 -0.080 RESID 131 (E): H 8.348 8.348 8.712 -0.364 RESID 132 (K): N 120.922 120.922 120.989 -0.067 RESID 132 (K): HA 4.042 4.042 4.051 -0.009 RESID 132 (K): C 180.047 180.047 179.359 0.688 RESID 132 (K): CA 59.034 59.034 59.225 -0.191 RESID 132 (K): CB 32.176 32.176 32.117 0.059 RESID 132 (K): H 7.595 7.595 7.488 0.107 RESID 133 (Y): N 116.687 116.687 118.930 -2.243 RESID 133 (Y): HA 4.475 4.475 4.303 0.172 RESID 133 (Y): C 179.167 179.167 178.219 0.948 RESID 133 (Y): CA 62.581 62.581 60.797 1.784 RESID 133 (Y): CB 36.957 36.957 37.968 -1.011 RESID 133 (Y): H 8.568 8.568 8.265 0.303 RESID 134 (Y): N 126.966 126.966 122.715 4.251 RESID 134 (Y): HA 4.180 4.180 4.489 -0.309 RESID 134 (Y): C 176.382 176.382 178.100 -1.718 RESID 134 (Y): CA 63.329 63.329 60.592 2.737 RESID 134 (Y): CB 38.054 38.054 38.479 -0.425 RESID 134 (Y): H 9.591 9.591 8.715 0.876 RESID 135 (G): N 106.437 106.437 106.118 0.319 RESID 135 (G): C 177.239 177.239 176.075 1.164 RESID 135 (G): CA 47.426 47.426 46.922 0.504 RESID 135 (G): H 8.182 8.182 8.437 -0.255 RESID 136 (Q): N 119.338 119.338 121.378 -2.040 RESID 136 (Q): HA 4.150 4.150 4.028 0.122 RESID 136 (Q): C 177.682 177.682 178.878 -1.196 RESID 136 (Q): CA 59.093 59.093 59.182 -0.089 RESID 136 (Q): CB 28.789 28.789 28.921 -0.132 RESID 136 (Q): H 7.615 7.615 8.106 -0.491 RESID 137 (T): N 118.566 118.566 115.044 3.522 RESID 137 (T): HA 4.131 4.131 4.051 0.080 RESID 137 (T): C 177.307 177.307 176.495 0.812 RESID 137 (T): CA 68.317 68.317 66.098 2.219 RESID 137 (T): CB 67.191 67.191 68.320 -1.129 RESID 137 (T): H 8.053 8.053 8.383 -0.330 RESID 138 (V): N 121.457 121.457 122.438 -0.981 RESID 138 (V): HA 3.191 3.191 3.427 -0.236 RESID 138 (V): C 177.718 177.718 177.578 0.140 RESID 138 (V): CA 67.231 67.231 67.231 0.001 RESID 138 (V): CB 31.430 31.430 30.993 0.437 RESID 138 (V): H 8.324 8.324 8.256 0.068 RESID 139 (S): N 113.316 113.316 114.650 -1.334 RESID 139 (S): HA 4.189 4.189 4.032 0.157 RESID 139 (S): C 177.385 177.385 176.717 0.668 RESID 139 (S): CA 61.748 61.748 61.418 0.330 RESID 139 (S): CB 62.475 62.475 62.781 -0.306 RESID 139 (S): H 7.481 7.481 7.979 -0.498 RESID 140 (N): N 119.386 119.386 120.781 -1.395 RESID 140 (N): HA 4.546 4.546 4.494 0.052 RESID 140 (N): C 178.003 178.003 177.784 0.219 RESID 140 (N): CA 55.941 55.941 56.026 -0.085 RESID 140 (N): CB 38.909 38.909 38.298 0.611 RESID 140 (N): H 8.467 8.467 8.075 0.392 RESID 141 (I): N 123.371 123.371 120.580 2.791 RESID 141 (I): HA 3.549 3.549 3.654 -0.105 RESID 141 (I): C 177.242 177.242 177.927 -0.685 RESID 141 (I): CA 65.195 65.195 64.594 0.601 RESID 141 (I): CB 36.316 36.316 36.867 -0.551 RESID 141 (I): H 9.189 9.189 8.533 0.656 RESID 142 (N): N 119.151 119.151 118.517 0.634 RESID 142 (N): HA 4.445 4.445 4.361 0.084 RESID 142 (N): C 178.762 178.762 177.645 1.117 RESID 142 (N): CA 56.454 56.454 56.656 -0.202 RESID 142 (N): CB 37.264 37.264 38.511 -1.247 RESID 142 (N): H 8.288 8.288 8.134 0.154 RESID 143 (E): N 119.853 119.853 119.864 -0.011 RESID 143 (E): HA 4.145 4.145 4.034 0.111 RESID 143 (E): C 179.037 179.037 179.197 -0.160 RESID 143 (E): CA 59.643 59.643 59.454 0.189 RESID 143 (E): CB 29.635 29.635 29.575 0.060 RESID 143 (E): H 7.800 7.800 8.041 -0.241 RESID 144 (V): N 119.901 119.901 119.601 0.300 RESID 144 (V): HA 3.491 3.491 3.683 -0.192 RESID 144 (V): C 177.908 177.908 178.097 -0.189 RESID 144 (V): CA 66.941 66.941 65.806 1.135 RESID 144 (V): CB 31.571 31.571 31.208 0.363 RESID 144 (V): H 7.919 7.919 8.329 -0.410 RESID 145 (L): N 118.426 118.426 119.738 -1.312 RESID 145 (L): HA 3.916 3.916 3.999 -0.083 RESID 145 (L): C 180.097 180.097 178.482 1.615 RESID 145 (L): CA 58.156 58.156 57.574 0.582 RESID 145 (L): CB 40.967 40.967 41.357 -0.390 RESID 145 (L): H 8.982 8.982 8.099 0.883 RESID 146 (A): N 119.677 119.677 120.199 -0.522 RESID 146 (A): HA 4.194 4.194 4.091 0.103 RESID 146 (A): C 179.476 179.476 180.036 -0.560 RESID 146 (A): CA 54.735 54.735 54.767 -0.032 RESID 146 (A): CB 17.929 17.929 18.485 -0.556 RESID 146 (A): H 7.513 7.513 7.932 -0.419 RESID 147 (K): N 116.071 116.071 117.447 -1.376 RESID 147 (K): HA 4.381 4.381 4.198 0.183 RESID 147 (K): C 177.596 177.596 176.802 0.794 RESID 147 (K): CA 55.357 55.357 57.695 -2.338 RESID 147 (K): CB 32.716 32.716 32.470 0.246 RESID 147 (K): H 7.600 7.600 7.519 0.081 RESID 148 (L): N 119.200 119.200 117.724 1.476 RESID 148 (L): HA 4.197 4.197 4.199 -0.002 RESID 148 (L): C 177.001 177.001 177.510 -0.509 RESID 148 (L): CA 55.952 55.952 54.749 1.203 RESID 148 (L): CB 42.332 42.332 41.855 0.477 RESID 148 (L): H 7.664 7.664 7.103 0.561 N HA C CA CB H RESID 3 (R): 6.865 0.244 0.339 -2.487 5.120 0.323 RESID 4 (P): ----- -0.096 1.442 -0.286 1.320 ----- RESID 5 (I): 0.851 -0.239 1.949 0.205 -1.721 0.462 RESID 6 (V): -2.192 -0.344 0.720 -0.235 0.165 -0.184 RESID 7 (V): 0.188 0.003 0.547 -0.174 -0.136 -0.183 RESID 8 (G): 2.903 ----- -1.931 -0.514 ----- -0.028 RESID 9 (P): ----- ----- -0.582 -0.656 -0.391 ----- RESID 10 (P): ----- ----- -1.286 -0.382 -0.882 ----- RESID 11 (P): ----- ----- -2.108 -0.302 -0.227 ----- RESID 12 (P): ----- -0.001 0.000 -1.798 0.104 ----- RESID 13 (L): 9.594 -0.477 1.295 1.283 0.471 0.849 RESID 14 (S): 0.590 0.297 1.399 -0.848 0.359 0.838 RESID 15 (G): 2.069 ----- 0.803 0.817 ----- -0.013 RESID 16 (G): -1.193 ----- -0.251 1.115 ----- -0.147 RESID 17 (L): 3.066 -0.039 -0.017 0.034 0.029 -0.037 RESID 18 (P): ----- -0.041 -0.048 0.299 -0.321 ----- RESID 19 (G): -2.960 ----- -1.254 -0.436 ----- -0.220 RESID 20 (T): -2.949 0.322 -1.181 -2.409 0.956 -0.279 RESID 21 (E): 5.230 0.136 -0.680 -1.494 1.279 0.136 RESID 22 (N): 1.199 -0.144 0.444 0.651 0.071 0.546 RESID 23 (S): 2.150 0.367 -0.733 -3.193 2.055 0.003 RESID 24 (D): -0.147 0.029 -0.412 -0.438 -0.055 -0.030 RESID 25 (Q): -1.561 -0.088 0.992 1.452 1.327 0.565 RESID 26 (A): -1.527 -0.054 0.692 0.020 -1.009 0.368 RESID 27 (R): -0.094 -0.046 0.741 0.329 0.211 0.069 RESID 28 (D): 1.438 -0.103 0.181 -0.021 -1.137 0.522 RESID 29 (G): -2.717 ----- 1.264 0.782 ----- 0.235 RESID 30 (T): 1.070 0.118 0.751 -0.193 0.909 0.134 RESID 31 (L): -1.350 -0.096 0.396 0.246 -0.043 -0.049 RESID 32 (P): ----- -0.189 -0.358 0.737 -0.914 ----- RESID 33 (Y): 1.652 0.260 1.469 -1.350 0.142 -0.561 RESID 34 (T): 9.172 0.432 0.899 0.171 1.790 0.836 RESID 35 (K): 1.687 0.560 ----- -2.813 1.151 1.019 RESID 36 (D): ----- -0.264 -0.614 1.102 1.926 -0.506 RESID 37 (R): -1.915 -0.176 0.000 1.130 0.697 1.243 RESID 38 (F): 1.274 -0.074 0.954 2.127 1.069 0.372 RESID 39 (Y): 1.975 0.014 2.505 -2.428 2.500 0.233 RESID 40 (L): -0.553 -0.268 ----- 2.174 -2.551 1.734 RESID 41 (Q): ----- ----- 0.117 0.857 -1.638 ----- RESID 42 (P): ----- 0.150 0.076 0.582 0.009 ----- RESID 43 (L): 2.620 0.253 -1.667 -1.467 3.490 0.347 RESID 44 (P): ----- ----- -1.183 0.106 -0.456 ----- RESID 45 (P): ----- -0.319 -0.091 1.482 0.489 ----- RESID 46 (T): 3.046 -0.179 -0.087 1.245 -0.458 0.458 RESID 47 (E): 0.702 -0.079 1.305 1.323 0.995 -0.085 RESID 48 (A): 3.939 -0.228 0.464 0.610 -0.254 1.414 RESID 49 (A): -1.788 -0.263 -0.985 0.346 -0.610 0.078 RESID 50 (Q): -3.257 -0.045 -0.176 -1.044 -1.087 -0.728 RESID 51 (R): 2.666 -0.107 0.059 0.410 -1.058 0.095 RESID 52 (A): 0.049 0.071 0.298 -0.950 -0.891 0.250 RESID 53 (K): -2.659 -0.142 1.224 0.531 -0.324 -0.358 RESID 54 (V): 3.478 0.050 1.388 1.195 -0.007 0.297 RESID 55 (S): 2.145 0.080 -0.410 0.423 -0.589 0.211 RESID 56 (A): -1.544 -0.210 -0.345 0.298 -0.437 0.668 RESID 57 (S): 0.340 0.145 0.538 0.825 0.198 0.454 RESID 58 (E): 1.449 0.008 1.161 0.717 3.312 0.441 RESID 59 (I): 2.129 -0.041 -0.176 1.097 -1.392 0.534 RESID 60 (L): -1.442 -0.024 2.340 0.821 -0.566 0.046 RESID 61 (N): -1.420 0.244 -0.277 -0.162 0.078 -0.165 RESID 62 (V): -8.559 0.560 -0.181 -1.140 0.493 0.255 RESID 63 (K): 2.457 -0.443 -1.363 -0.022 -0.256 -0.360 RESID 64 (Q): -2.264 0.035 -0.990 0.144 -1.236 -0.245 RESID 65 (F): -3.289 0.117 1.393 -2.026 0.428 -0.774 RESID 66 (I): 2.004 0.528 -2.683 1.272 0.670 0.324 RESID 67 (D): -7.265 -0.123 -0.569 0.583 -0.856 -0.423 RESID 68 (R): -4.453 0.331 -1.952 -2.318 0.681 -0.586 RESID 69 (K): 4.763 1.613 -0.800 0.254 -0.938 -0.117 RESID 70 (A): 1.639 0.364 -0.071 -1.823 0.040 0.626 RESID 71 (W): -3.606 -0.102 -2.213 0.663 0.085 -0.388 RESID 72 (P): ----- ----- 1.765 1.260 -1.321 ----- RESID 74 (L): ----- 0.025 ----- -3.746 1.288 -0.351 RESID 75 (Q): -5.174 0.154 0.174 3.052 ----- -0.706 RESID 76 (N): 5.672 -0.078 2.514 3.058 -1.963 0.208 RESID 77 (D): 1.110 0.087 -0.639 0.957 1.046 0.553 RESID 78 (L): -2.218 -0.173 -0.222 0.815 1.232 0.532 RESID 79 (R): -2.948 -0.075 0.858 0.529 0.296 0.375 RESID 80 (L): -0.453 -0.056 -0.269 -0.164 0.730 -0.968 RESID 81 (R): -3.553 -0.256 0.954 -1.823 -0.467 0.907 RESID 82 (A): -2.141 -0.019 0.066 0.326 0.791 1.192 RESID 83 (S): 0.000 0.619 3.530 1.019 -0.288 -0.106 RESID 84 (Y): -9.523 -1.053 -2.762 -2.634 3.890 -0.796 RESID 85 (L): 0.867 -0.331 -1.082 1.317 -0.075 -0.632 RESID 86 (R): -4.025 -0.222 -0.614 0.303 0.100 0.054 RESID 87 (Y): -2.811 0.110 -0.793 -3.799 1.236 0.089 RESID 88 (D): 1.015 -0.003 -0.576 0.296 1.272 0.012 RESID 89 (L): -2.824 -0.140 -0.064 1.815 0.564 0.039 RESID 90 (K): -2.834 -0.094 0.984 0.915 -0.141 -0.392 RESID 91 (T): 1.729 -0.413 2.796 0.772 -0.519 -0.273 RESID 92 (V): -4.543 -0.598 0.059 0.915 1.132 -0.107 RESID 93 (I): 4.764 -0.413 1.559 2.954 1.746 0.847 RESID 94 (S): -3.211 -0.288 -1.112 1.584 -0.693 0.112 RESID 95 (A): -1.708 0.220 0.434 -1.877 0.500 -0.634 RESID 96 (K): 2.531 -0.897 0.369 0.623 -1.904 -0.087 RESID 97 (P): ----- 0.100 -0.448 -0.267 -0.703 ----- RESID 98 (K): -0.974 -0.143 -0.135 1.396 0.704 0.124 RESID 99 (D): -0.974 0.081 -0.655 -0.262 -0.843 0.724 RESID 100 (E): 2.235 0.269 -0.508 -0.823 2.103 -0.859 RESID 101 (K): 1.607 -0.329 0.334 3.796 1.096 0.758 RESID 102 (K): -1.893 0.116 0.274 0.552 0.815 0.034 RESID 103 (S): -1.534 0.090 1.155 0.309 -0.427 0.280 RESID 104 (L): -0.664 0.178 1.351 0.569 0.207 0.433 RESID 105 (Q): 3.020 0.146 0.310 0.196 -0.295 0.557 RESID 106 (E): 0.263 0.092 0.617 -0.147 -0.031 -0.217 RESID 107 (L): 0.010 0.170 0.463 -0.132 0.963 0.332 RESID 108 (T): -0.711 0.632 -0.378 0.710 -0.738 0.052 RESID 109 (S): 0.528 -0.121 1.195 -0.128 -0.701 0.378 RESID 110 (K): -0.715 0.045 0.270 1.141 0.284 -0.368 RESID 111 (L): -0.212 0.094 -0.053 -0.426 -0.743 -0.175 RESID 112 (F): 0.676 0.056 0.128 2.576 -0.643 1.603 RESID 113 (S): 0.378 0.219 -0.203 0.286 -0.393 0.404 RESID 114 (S): 0.775 0.039 -0.220 1.110 0.333 0.381 RESID 115 (I): 0.340 -0.128 2.239 0.760 -0.227 0.269 RESID 116 (D): 0.233 0.025 0.478 0.029 -0.606 -0.347 RESID 117 (N): -0.064 -0.013 0.136 0.308 -1.620 -0.092 RESID 118 (L): 3.989 0.072 -1.282 -0.296 -1.134 0.772 RESID 119 (D): 0.360 -0.140 0.147 0.774 1.073 0.698 RESID 120 (H): -1.492 -0.185 -1.054 0.891 -0.579 0.118 RESID 121 (A): -0.008 -0.136 -0.640 -0.422 -0.625 -0.184 RESID 122 (A): -3.955 -0.670 -0.174 -1.103 0.788 -0.266 RESID 123 (K): 4.812 -0.377 0.300 0.865 -0.596 0.060 RESID 124 (I): -9.982 0.152 -0.326 0.458 -1.114 -0.470 RESID 125 (K): 1.331 1.362 -0.135 -1.012 -0.528 -0.294 RESID 126 (S): -3.832 0.249 -0.025 -1.588 -0.486 -0.781 RESID 127 (P): ----- -0.101 0.627 1.151 0.291 ----- RESID 128 (T): -3.659 -0.255 1.565 -0.793 -0.216 -0.790 RESID 129 (E): 0.167 -0.127 0.103 0.115 0.926 0.331 RESID 130 (A): -1.744 -0.248 -0.593 -0.282 -0.372 0.400 RESID 131 (E): 0.083 -0.034 0.559 0.704 -0.080 -0.364 RESID 132 (K): -0.067 -0.009 0.688 -0.191 0.059 0.107 RESID 133 (Y): -2.243 0.172 0.948 1.784 -1.011 0.303 RESID 134 (Y): 4.251 -0.309 -1.718 2.737 -0.425 0.876 RESID 135 (G): 0.319 ----- 1.164 0.504 ----- -0.255 RESID 136 (Q): -2.040 0.122 -1.196 -0.089 -0.132 -0.491 RESID 137 (T): 3.522 0.080 0.812 2.219 -1.129 -0.330 RESID 138 (V): -0.981 -0.236 0.140 0.001 0.437 0.068 RESID 139 (S): -1.334 0.157 0.668 0.330 -0.306 -0.498 RESID 140 (N): -1.395 0.052 0.219 -0.085 0.611 0.392 RESID 141 (I): 2.791 -0.105 -0.685 0.601 -0.551 0.656 RESID 142 (N): 0.634 0.084 1.117 -0.202 -1.247 0.154 RESID 143 (E): -0.011 0.111 -0.160 0.189 0.060 -0.241 RESID 144 (V): 0.300 -0.192 -0.189 1.135 0.363 -0.410 RESID 145 (L): -1.312 -0.083 1.615 0.582 -0.390 0.883 RESID 146 (A): -0.522 0.103 -0.560 -0.032 -0.556 -0.419 RESID 147 (K): -1.376 0.183 0.794 -2.338 0.246 0.081 RESID 148 (L): 1.476 -0.002 -0.509 1.203 0.477 0.561 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 130 Average Difference: 0.075 +/- 3.076 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 146 Average Difference: -0.013 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 143 Average Difference: -0.131 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 146 Average Difference: -0.170 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 139 Average Difference: -0.093 +/- 1.115 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 132 Average Difference: -0.118 +/- 0.514 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.919 1.398 RESID 2 (A): HA 4.294 4.294 4.448 -0.154 RESID 2 (A): C 177.285 177.285 177.052 0.233 RESID 2 (A): CA 52.361 52.361 52.277 0.084 RESID 2 (A): CB 19.135 19.135 19.844 -0.709 RESID 2 (A): H 8.532 8.532 8.500 0.032 RESID 3 (R): N 122.153 122.153 118.429 3.724 RESID 3 (R): HA 4.549 4.549 4.378 0.171 RESID 3 (R): C 174.172 174.172 173.915 0.257 RESID 3 (R): CA 53.157 53.157 53.879 -0.722 RESID 3 (R): CB 33.689 33.689 30.115 3.574 RESID 3 (R): H 8.365 8.365 7.873 0.492 RESID 4 (P): HA 4.421 4.421 4.465 -0.043 RESID 4 (P): C 176.611 176.611 175.685 0.926 RESID 4 (P): CA 62.896 62.896 63.442 -0.546 RESID 4 (P): CB 31.678 31.678 30.532 1.147 RESID 5 (I): N 121.708 121.708 123.841 -2.133 RESID 5 (I): HA 4.132 4.132 4.397 -0.265 RESID 5 (I): C 176.192 176.192 174.059 2.133 RESID 5 (I): CA 61.082 61.082 60.323 0.759 RESID 5 (I): CB 38.567 38.567 41.382 -2.815 RESID 5 (I): H 8.299 8.299 7.913 0.386 RESID 6 (V): N 125.784 125.784 127.950 -2.166 RESID 6 (V): HA 4.143 4.143 4.398 -0.255 RESID 6 (V): C 175.804 175.804 174.934 0.870 RESID 6 (V): CA 62.102 62.102 61.826 0.276 RESID 6 (V): CB 32.651 32.651 32.711 -0.060 RESID 6 (V): H 8.276 8.276 8.455 -0.179 RESID 7 (V): N 125.834 125.834 125.693 0.141 RESID 7 (V): HA 4.139 4.139 4.250 -0.111 RESID 7 (V): C 176.092 176.092 176.798 -0.706 RESID 7 (V): CA 62.148 62.148 62.750 -0.602 RESID 7 (V): CB 32.425 32.425 32.722 -0.297 RESID 7 (V): H 8.373 8.373 8.705 -0.332 RESID 8 (G): N 113.433 113.433 109.984 3.449 RESID 8 (G): C 170.954 170.954 173.525 -2.571 RESID 8 (G): CA 44.175 44.175 45.086 -0.911 RESID 8 (G): H 8.329 8.329 8.381 -0.052 RESID 9 (P): C 174.457 174.457 175.027 -0.570 RESID 9 (P): CA 61.279 61.279 61.468 -0.189 RESID 9 (P): CB 30.772 30.772 31.170 -0.398 RESID 10 (P): C 174.298 174.298 175.636 -1.338 RESID 10 (P): CA 61.352 61.352 61.710 -0.358 RESID 10 (P): CB 30.301 30.301 31.139 -0.838 RESID 11 (P): C 174.799 174.799 176.081 -1.282 RESID 11 (P): CA 61.382 61.382 61.882 -0.500 RESID 11 (P): CB 30.856 30.856 30.937 -0.081 RESID 12 (P): HA 4.420 4.420 4.409 0.011 RESID 12 (P): C 177.050 177.050 177.459 -0.409 RESID 12 (P): CA 62.755 62.755 63.452 -0.697 RESID 12 (P): CB 31.867 31.867 31.978 -0.111 RESID 13 (L): N 122.277 122.277 118.517 3.760 RESID 13 (L): HA 4.318 4.318 3.964 0.354 RESID 13 (L): C 177.667 177.667 176.951 0.716 RESID 13 (L): CA 55.337 55.337 56.690 -1.353 RESID 13 (L): CB 42.132 42.132 40.889 1.243 RESID 13 (L): H 8.390 8.390 8.134 0.256 RESID 14 (S): N 116.217 116.217 114.489 1.728 RESID 14 (S): HA 4.429 4.429 4.367 0.062 RESID 14 (S): C 175.007 175.007 175.290 -0.283 RESID 14 (S): CA 58.305 58.305 59.068 -0.763 RESID 14 (S): CB 63.438 63.438 64.004 -0.566 RESID 14 (S): H 8.314 8.314 8.093 0.221 RESID 15 (G): N 110.768 110.768 108.565 2.203 RESID 15 (G): C 174.457 174.457 172.654 1.803 RESID 15 (G): CA 45.504 45.504 44.550 0.955 RESID 15 (G): H 8.436 8.436 8.149 0.287 RESID 16 (G): N 108.501 108.501 107.840 0.661 RESID 16 (G): C 173.717 173.717 172.573 1.144 RESID 16 (G): CA 44.746 44.746 44.991 -0.245 RESID 16 (G): H 8.237 8.237 8.452 -0.215 RESID 17 (L): N 122.717 122.717 117.891 4.826 RESID 17 (L): HA 4.572 4.572 4.948 -0.376 RESID 17 (L): C 175.465 175.465 174.280 1.185 RESID 17 (L): CA 53.334 53.334 52.409 0.925 RESID 17 (L): CB 41.527 41.527 43.067 -1.540 RESID 17 (L): H 8.180 8.180 8.412 -0.232 RESID 18 (P): HA 4.425 4.425 4.499 -0.074 RESID 18 (P): C 177.505 177.505 177.926 -0.421 RESID 18 (P): CA 63.535 63.535 63.569 -0.034 RESID 18 (P): CB 31.827 31.827 31.873 -0.046 RESID 19 (G): N 109.845 109.845 108.862 0.983 RESID 19 (G): C 174.710 174.710 174.229 0.481 RESID 19 (G): CA 45.378 45.378 45.045 0.333 RESID 19 (G): H 8.614 8.614 8.798 -0.184 RESID 20 (T): N 112.697 112.697 111.782 0.915 RESID 20 (T): HA 4.362 4.362 4.660 -0.298 RESID 20 (T): C 174.913 174.913 174.470 0.443 RESID 20 (T): CA 61.852 61.852 60.499 1.353 RESID 20 (T): CB 69.803 69.803 71.288 -1.485 RESID 20 (T): H 8.011 8.011 7.670 0.341 RESID 21 (E): N 123.233 123.233 120.933 2.300 RESID 21 (E): HA 4.282 4.282 4.011 0.271 RESID 21 (E): C 176.296 176.296 175.415 0.881 RESID 21 (E): CA 56.965 56.965 57.600 -0.635 RESID 21 (E): CB 29.941 29.941 29.543 0.398 RESID 21 (E): H 8.735 8.735 8.675 0.060 RESID 22 (N): N 119.605 119.605 119.806 -0.201 RESID 22 (N): HA 4.735 4.735 4.755 -0.020 RESID 22 (N): C 175.406 175.406 175.283 0.123 RESID 22 (N): CA 53.283 53.283 52.891 0.392 RESID 22 (N): CB 38.855 38.855 39.475 -0.620 RESID 22 (N): H 8.511 8.511 8.411 0.100 RESID 23 (S): N 116.810 116.810 116.172 0.638 RESID 23 (S): HA 4.411 4.411 4.442 -0.031 RESID 23 (S): C 174.597 174.597 173.987 0.610 RESID 23 (S): CA 58.700 58.700 58.561 0.139 RESID 23 (S): CB 63.811 63.811 63.910 -0.099 RESID 23 (S): H 8.335 8.335 8.363 -0.028 RESID 24 (D): N 122.299 122.299 121.815 0.484 RESID 24 (D): HA 4.574 4.574 4.960 -0.386 RESID 24 (D): C 176.498 176.498 176.209 0.289 RESID 24 (D): CA 54.905 54.905 52.753 2.152 RESID 24 (D): CB 40.902 40.902 42.328 -1.425 RESID 24 (D): H 8.456 8.456 8.095 0.361 RESID 25 (Q): N 120.032 120.032 118.377 1.655 RESID 25 (Q): HA 4.237 4.237 4.173 0.064 RESID 25 (Q): C 176.011 176.011 175.509 0.502 RESID 25 (Q): CA 56.173 56.173 55.348 0.825 RESID 25 (Q): CB 29.127 29.127 28.417 0.710 RESID 25 (Q): H 8.188 8.188 8.188 0.000 RESID 26 (A): N 124.260 124.260 119.449 4.811 RESID 26 (A): HA 4.266 4.266 4.001 0.265 RESID 26 (A): C 178.001 178.001 177.473 0.528 RESID 26 (A): CA 52.623 52.623 52.892 -0.269 RESID 26 (A): CB 18.752 18.752 17.180 1.572 RESID 26 (A): H 8.242 8.242 8.319 -0.077 RESID 27 (R): N 120.165 120.165 121.178 -1.013 RESID 27 (R): HA 4.293 4.293 4.060 0.233 RESID 27 (R): C 176.263 176.263 176.754 -0.491 RESID 27 (R): CA 56.166 56.166 57.209 -1.043 RESID 27 (R): CB 30.610 30.610 30.752 -0.142 RESID 27 (R): H 8.206 8.206 8.374 -0.168 RESID 28 (D): N 120.786 120.786 116.503 4.283 RESID 28 (D): HA 4.578 4.578 4.455 0.123 RESID 28 (D): C 176.867 176.867 175.728 1.139 RESID 28 (D): CA 54.304 54.304 54.875 -0.571 RESID 28 (D): CB 40.980 40.980 41.314 -0.334 RESID 28 (D): H 8.318 8.318 8.062 0.256 RESID 29 (G): N 109.645 109.645 105.994 3.651 RESID 29 (G): C 174.550 174.550 173.250 1.300 RESID 29 (G): CA 45.371 45.371 44.931 0.440 RESID 29 (G): H 8.381 8.381 8.403 -0.022 RESID 30 (T): N 113.478 113.478 114.710 -1.232 RESID 30 (T): HA 4.279 4.279 4.484 -0.205 RESID 30 (T): C 174.550 174.550 174.024 0.526 RESID 30 (T): CA 62.197 62.197 61.550 0.647 RESID 30 (T): CB 69.834 69.834 68.338 1.496 RESID 30 (T): H 8.118 8.118 8.374 -0.256 RESID 31 (L): N 125.438 125.438 125.418 0.020 RESID 31 (L): HA 4.605 4.605 4.776 -0.171 RESID 31 (L): C 175.354 175.354 175.020 0.334 RESID 31 (L): CA 52.903 52.903 52.669 0.234 RESID 31 (L): CB 41.753 41.753 42.099 -0.346 RESID 31 (L): H 8.164 8.164 7.835 0.329 RESID 32 (P): HA 4.355 4.355 4.722 -0.367 RESID 32 (P): C 176.448 176.448 177.047 -0.599 RESID 32 (P): CA 63.183 63.183 62.365 0.818 RESID 32 (P): CB 31.672 31.672 32.738 -1.066 RESID 33 (Y): N 119.769 119.769 118.957 0.812 RESID 33 (Y): HA 4.558 4.558 4.316 0.242 RESID 33 (Y): C 175.914 175.914 175.780 0.134 RESID 33 (Y): CA 57.839 57.839 59.447 -1.609 RESID 33 (Y): CB 38.335 38.335 38.533 -0.198 RESID 33 (Y): H 8.099 8.099 8.766 -0.667 RESID 34 (T): N 115.311 115.311 105.575 9.736 RESID 34 (T): HA 4.258 4.258 4.460 -0.202 RESID 34 (T): C 174.362 174.362 173.540 0.822 RESID 34 (T): CA 61.462 61.462 59.971 1.491 RESID 34 (T): CB 70.050 70.050 70.525 -0.475 RESID 34 (T): H 7.839 7.839 7.890 -0.051 RESID 35 (K): N 122.839 122.839 121.403 1.436 RESID 35 (K): HA 4.192 4.192 4.543 -0.351 RESID 35 (K): CA 56.453 56.453 56.227 0.226 RESID 35 (K): CB 32.750 32.750 33.454 -0.704 RESID 35 (K): H 8.205 8.205 7.926 0.279 RESID 36 (D): HA 4.455 4.455 4.708 -0.253 RESID 36 (D): C 178.037 178.037 177.765 0.272 RESID 36 (D): CA 57.893 57.893 56.096 1.797 RESID 36 (D): CB 42.373 42.373 40.362 2.011 RESID 36 (D): H 7.999 7.999 8.549 -0.550 RESID 37 (R): N 118.703 118.703 120.625 -1.922 RESID 37 (R): HA 3.801 3.801 3.964 -0.163 RESID 37 (R): C 178.008 178.008 177.970 0.038 RESID 37 (R): CA 60.013 60.013 58.694 1.319 RESID 37 (R): CB 30.442 30.442 29.597 0.845 RESID 37 (R): H 8.917 8.917 8.204 0.713 RESID 38 (F): N 117.884 117.884 115.667 2.217 RESID 38 (F): HA 4.103 4.103 4.155 -0.052 RESID 38 (F): C 178.384 178.384 176.637 1.747 RESID 38 (F): CA 61.864 61.864 60.992 0.872 RESID 38 (F): CB 39.203 39.203 38.446 0.757 RESID 38 (F): H 7.572 7.572 7.294 0.278 RESID 39 (Y): N 117.866 117.866 115.438 2.428 RESID 39 (Y): HA 4.490 4.490 4.560 -0.070 RESID 39 (Y): C 179.544 179.544 177.182 2.362 RESID 39 (Y): CA 57.673 57.673 59.650 -1.977 RESID 39 (Y): CB 40.834 40.834 39.521 1.313 RESID 39 (Y): H 7.776 7.776 7.901 -0.125 RESID 40 (L): N 119.124 119.124 120.162 -1.038 RESID 40 (L): HA 4.078 4.078 4.175 -0.097 RESID 40 (L): CA 58.104 58.104 57.055 1.049 RESID 40 (L): CB 40.334 40.334 42.569 -2.235 RESID 40 (L): H 8.987 8.987 8.311 0.676 RESID 41 (Q): C 173.826 173.826 173.980 -0.154 RESID 41 (Q): CA 53.329 53.329 52.736 0.593 RESID 41 (Q): CB 29.121 29.121 30.378 -1.257 RESID 42 (P): HA 4.591 4.591 4.481 0.110 RESID 42 (P): C 176.576 176.576 175.882 0.694 RESID 42 (P): CA 63.414 63.414 62.494 0.920 RESID 42 (P): CB 32.219 32.219 32.605 -0.385 RESID 43 (L): N 123.140 123.140 115.455 7.685 RESID 43 (L): HA 4.950 4.950 4.860 0.090 RESID 43 (L): C 174.668 174.668 175.329 -0.661 RESID 43 (L): CA 51.693 51.693 51.985 -0.292 RESID 43 (L): CB 44.496 44.496 39.557 4.939 RESID 43 (L): H 8.436 8.436 8.254 0.182 RESID 44 (P): C 175.261 175.261 176.633 -1.372 RESID 44 (P): CA 61.348 61.348 61.410 -0.062 RESID 44 (P): CB 30.811 30.811 31.441 -0.630 RESID 45 (P): HA 3.991 3.991 4.343 -0.352 RESID 45 (P): C 178.342 178.342 178.106 0.236 RESID 45 (P): CA 66.710 66.710 65.062 1.648 RESID 45 (P): CB 32.245 32.245 31.720 0.525 RESID 46 (T): N 113.415 113.415 111.761 1.654 RESID 46 (T): HA 3.987 3.987 4.132 -0.145 RESID 46 (T): C 176.671 176.671 176.701 -0.030 RESID 46 (T): CA 66.476 66.476 65.793 0.683 RESID 46 (T): CB 67.881 67.881 68.018 -0.137 RESID 46 (T): H 8.726 8.726 8.232 0.494 RESID 47 (E): N 122.656 122.656 121.444 1.212 RESID 47 (E): HA 4.151 4.151 4.268 -0.117 RESID 47 (E): C 179.288 179.288 178.364 0.924 RESID 47 (E): CA 59.399 59.399 58.221 1.178 RESID 47 (E): CB 30.240 30.240 29.249 0.991 RESID 47 (E): H 7.788 7.788 7.756 0.032 RESID 48 (A): N 125.745 125.745 121.953 3.792 RESID 48 (A): HA 3.988 3.988 4.131 -0.143 RESID 48 (A): C 179.169 179.169 178.869 0.300 RESID 48 (A): CA 55.177 55.177 55.070 0.107 RESID 48 (A): CB 18.095 18.095 18.412 -0.317 RESID 48 (A): H 9.216 9.216 8.133 1.083 RESID 49 (A): N 118.860 118.860 120.486 -1.626 RESID 49 (A): HA 3.861 3.861 4.037 -0.176 RESID 49 (A): C 178.795 178.795 179.840 -1.045 RESID 49 (A): CA 55.351 55.351 55.159 0.192 RESID 49 (A): CB 17.829 17.829 18.250 -0.421 RESID 49 (A): H 7.876 7.876 7.657 0.219 RESID 50 (Q): N 114.588 114.588 117.358 -2.770 RESID 50 (Q): HA 4.083 4.083 4.103 -0.020 RESID 50 (Q): C 178.779 178.779 178.841 -0.062 RESID 50 (Q): CA 58.164 58.164 58.977 -0.812 RESID 50 (Q): CB 27.727 27.727 28.659 -0.932 RESID 50 (Q): H 7.077 7.077 7.620 -0.543 RESID 51 (R): N 122.658 122.658 119.470 3.188 RESID 51 (R): HA 4.130 4.130 4.191 -0.061 RESID 51 (R): C 178.701 178.701 178.583 0.118 RESID 51 (R): CA 60.411 60.411 58.815 1.596 RESID 51 (R): CB 29.239 29.239 30.265 -1.026 RESID 51 (R): H 8.050 8.050 8.136 -0.086 RESID 52 (A): N 122.617 122.617 122.450 0.167 RESID 52 (A): HA 4.198 4.198 4.288 -0.090 RESID 52 (A): C 179.455 179.455 179.091 0.364 RESID 52 (A): CA 54.248 54.248 54.884 -0.636 RESID 52 (A): CB 17.359 17.359 18.203 -0.844 RESID 52 (A): H 8.776 8.776 8.479 0.297 RESID 53 (K): N 115.660 115.660 117.712 -2.052 RESID 53 (K): HA 3.809 3.809 3.912 -0.103 RESID 53 (K): C 179.741 179.741 178.369 1.372 RESID 53 (K): CA 60.418 60.418 59.748 0.670 RESID 53 (K): CB 32.119 32.119 32.076 0.043 RESID 53 (K): H 7.559 7.559 7.482 0.077 RESID 54 (V): N 121.965 121.965 119.413 2.552 RESID 54 (V): HA 3.742 3.742 3.694 0.048 RESID 54 (V): C 179.383 179.383 177.752 1.631 RESID 54 (V): CA 66.732 66.732 65.365 1.367 RESID 54 (V): CB 31.122 31.122 30.902 0.220 RESID 54 (V): H 7.532 7.532 7.450 0.082 RESID 55 (S): N 118.423 118.423 116.175 2.248 RESID 55 (S): HA 4.189 4.189 4.170 0.019 RESID 55 (S): C 176.311 176.311 176.415 -0.104 RESID 55 (S): CA 62.031 62.031 61.493 0.538 RESID 55 (S): CB 62.481 62.481 63.062 -0.581 RESID 55 (S): H 8.796 8.796 8.049 0.747 RESID 56 (A): N 121.540 121.540 123.242 -1.702 RESID 56 (A): HA 3.988 3.988 4.203 -0.215 RESID 56 (A): C 178.860 178.860 179.472 -0.612 RESID 56 (A): CA 55.387 55.387 54.214 1.173 RESID 56 (A): CB 17.976 17.976 18.726 -0.750 RESID 56 (A): H 8.946 8.946 8.106 0.840 RESID 57 (S): N 113.374 113.374 114.871 -1.497 RESID 57 (S): HA 4.383 4.383 4.208 0.175 RESID 57 (S): C 177.322 177.322 176.411 0.911 RESID 57 (S): CA 62.036 62.036 61.862 0.174 RESID 57 (S): CB 62.812 62.812 62.777 0.035 RESID 57 (S): H 7.914 7.914 7.684 0.230 RESID 58 (E): N 121.798 121.798 121.381 0.417 RESID 58 (E): HA 4.157 4.157 4.106 0.051 RESID 58 (E): C 180.669 180.669 178.271 2.398 RESID 58 (E): CA 59.268 59.268 59.346 -0.078 RESID 58 (E): CB 32.639 32.639 29.569 3.070 RESID 58 (E): H 8.141 8.141 7.670 0.471 RESID 59 (I): N 122.257 122.257 118.415 3.842 RESID 59 (I): HA 3.788 3.788 3.822 -0.034 RESID 59 (I): C 177.566 177.566 178.376 -0.810 RESID 59 (I): CA 65.564 65.564 64.326 1.238 RESID 59 (I): CB 36.539 36.539 37.986 -1.448 RESID 59 (I): H 8.048 8.048 7.340 0.708 RESID 60 (L): N 117.387 117.387 120.723 -3.336 RESID 60 (L): HA 4.182 4.182 4.128 0.054 RESID 60 (L): C 180.571 180.571 178.948 1.623 RESID 60 (L): CA 57.879 57.879 57.971 -0.092 RESID 60 (L): CB 40.654 40.654 41.318 -0.664 RESID 60 (L): H 7.680 7.680 7.315 0.365 RESID 61 (N): N 115.815 115.815 117.179 -1.364 RESID 61 (N): HA 4.878 4.878 4.610 0.268 RESID 61 (N): C 176.499 176.499 176.985 -0.486 RESID 61 (N): CA 54.041 54.041 55.023 -0.982 RESID 61 (N): CB 38.248 38.248 38.275 -0.027 RESID 61 (N): H 7.649 7.649 7.923 -0.274 RESID 62 (V): N 113.212 113.212 121.264 -8.052 RESID 62 (V): HA 4.478 4.478 4.104 0.374 RESID 62 (V): C 177.001 177.001 177.047 -0.046 RESID 62 (V): CA 63.379 63.379 63.928 -0.548 RESID 62 (V): CB 31.839 31.839 31.188 0.651 RESID 62 (V): H 8.077 8.077 7.758 0.319 RESID 63 (K): N 122.802 122.802 120.894 1.908 RESID 63 (K): HA 3.284 3.284 3.545 -0.261 RESID 63 (K): C 177.215 177.215 178.306 -1.091 RESID 63 (K): CA 58.637 58.637 59.041 -0.404 RESID 63 (K): CB 31.376 31.376 31.646 -0.271 RESID 63 (K): H 7.065 7.065 7.435 -0.370 RESID 64 (Q): N 115.109 115.109 117.423 -2.314 RESID 64 (Q): HA 4.067 4.067 4.011 0.056 RESID 64 (Q): C 177.275 177.275 178.718 -1.443 RESID 64 (Q): CA 58.142 58.142 58.165 -0.023 RESID 64 (Q): CB 27.096 27.096 27.985 -0.889 RESID 64 (Q): H 7.633 7.633 7.680 -0.047 RESID 65 (F): N 117.172 117.172 118.202 -1.030 RESID 65 (F): HA 4.327 4.327 4.232 0.095 RESID 65 (F): C 177.929 177.929 177.240 0.689 RESID 65 (F): CA 58.959 58.959 61.504 -2.545 RESID 65 (F): CB 39.117 39.117 38.504 0.613 RESID 65 (F): H 7.171 7.171 8.286 -1.115 RESID 66 (I): N 120.163 120.163 119.716 0.447 RESID 66 (I): HA 3.263 3.263 3.701 -0.438 RESID 66 (I): C 174.811 174.811 178.136 -3.325 RESID 66 (I): CA 65.540 65.540 63.739 1.801 RESID 66 (I): CB 37.624 37.624 36.694 0.930 RESID 66 (I): H 7.381 7.381 7.520 -0.139 RESID 67 (D): N 112.431 112.431 120.336 -7.905 RESID 67 (D): HA 4.223 4.223 4.333 -0.110 RESID 67 (D): C 177.672 177.672 178.844 -1.172 RESID 67 (D): CA 57.242 57.242 57.153 0.089 RESID 67 (D): CB 39.807 39.807 40.334 -0.527 RESID 67 (D): H 7.014 7.014 7.861 -0.847 RESID 68 (R): N 113.824 113.824 118.107 -4.283 RESID 68 (R): HA 4.257 4.257 4.010 0.247 RESID 68 (R): C 174.692 174.692 175.914 -1.222 RESID 68 (R): CA 55.374 55.374 56.227 -0.853 RESID 68 (R): CB 31.191 31.191 30.240 0.951 RESID 68 (R): H 6.901 6.901 7.680 -0.779 RESID 69 (K): N 118.878 118.878 114.450 4.428 RESID 69 (K): HA 4.238 4.238 3.331 0.907 RESID 69 (K): C 174.137 174.137 174.934 -0.797 RESID 69 (K): CA 56.617 56.617 56.618 -0.001 RESID 69 (K): CB 28.499 28.499 29.235 -0.737 RESID 69 (K): H 7.576 7.576 7.146 0.430 RESID 70 (A): N 122.931 122.931 121.296 1.635 RESID 70 (A): HA 4.576 4.576 4.164 0.412 RESID 70 (A): C 177.429 177.429 177.612 -0.183 RESID 70 (A): CA 48.979 48.979 50.459 -1.480 RESID 70 (A): CB 17.116 17.116 17.084 0.032 RESID 70 (A): H 8.021 8.021 7.284 0.737 RESID 71 (W): N 119.538 119.538 123.367 -3.829 RESID 71 (W): HA 4.464 4.464 4.276 0.188 RESID 71 (W): C 175.088 175.088 176.474 -1.386 RESID 71 (W): CA 61.247 61.247 61.175 0.072 RESID 71 (W): CB 27.683 27.683 27.035 0.648 RESID 71 (W): H 7.039 7.039 7.096 -0.057 RESID 72 (P): C 179.767 179.767 178.571 1.196 RESID 72 (P): CA 65.943 65.943 65.042 0.901 RESID 72 (P): CB 29.987 29.987 31.328 -1.341 RESID 74 (L): HA 3.888 3.888 3.602 0.286 RESID 74 (L): CA 53.960 53.960 57.715 -3.755 RESID 74 (L): CB 42.570 42.570 41.395 1.175 RESID 74 (L): H 7.243 7.243 8.558 -1.315 RESID 75 (Q): N 112.641 112.641 117.950 -5.309 RESID 75 (Q): HA 3.960 3.960 3.834 0.126 RESID 75 (Q): C 177.566 177.566 177.949 -0.383 RESID 75 (Q): CA 62.216 62.216 59.757 2.459 RESID 75 (Q): H 7.778 7.778 7.905 -0.127 RESID 76 (N): N 122.906 122.906 117.520 5.386 RESID 76 (N): HA 4.476 4.476 4.447 0.029 RESID 76 (N): C 179.848 179.848 177.094 2.754 RESID 76 (N): CA 58.720 58.720 55.999 2.721 RESID 76 (N): CB 36.814 36.814 38.447 -1.633 RESID 76 (N): H 7.840 7.840 7.348 0.492 RESID 77 (D): N 122.220 122.220 120.523 1.697 RESID 77 (D): HA 4.456 4.456 4.235 0.221 RESID 77 (D): C 178.326 178.326 177.920 0.406 RESID 77 (D): CA 58.238 58.238 57.356 0.882 RESID 77 (D): CB 41.976 41.976 40.631 1.345 RESID 77 (D): H 8.751 8.751 8.103 0.648 RESID 78 (L): N 117.943 117.943 120.454 -2.511 RESID 78 (L): HA 4.011 4.011 3.843 0.168 RESID 78 (L): C 178.037 178.037 178.418 -0.381 RESID 78 (L): CA 58.337 58.337 57.935 0.402 RESID 78 (L): CB 43.220 43.220 41.876 1.344 RESID 78 (L): H 8.679 8.679 8.026 0.653 RESID 79 (R): N 115.864 115.864 118.437 -2.573 RESID 79 (R): HA 3.986 3.986 3.888 0.098 RESID 79 (R): C 179.640 179.640 178.656 0.984 RESID 79 (R): CA 59.449 59.449 59.216 0.233 RESID 79 (R): CB 30.038 30.038 29.877 0.161 RESID 79 (R): H 8.019 8.019 7.367 0.652 RESID 80 (L): N 120.372 120.372 121.460 -1.088 RESID 80 (L): HA 3.921 3.921 3.712 0.209 RESID 80 (L): C 178.661 178.661 178.160 0.501 RESID 80 (L): CA 57.886 57.886 57.953 -0.067 RESID 80 (L): CB 42.408 42.408 41.445 0.963 RESID 80 (L): H 7.417 7.417 7.706 -0.289 RESID 81 (R): N 114.977 114.977 117.999 -3.022 RESID 81 (R): HA 3.915 3.915 3.901 0.014 RESID 81 (R): C 179.411 179.411 178.635 0.776 RESID 81 (R): CA 57.912 57.912 57.835 0.077 RESID 81 (R): CB 29.374 29.374 28.998 0.376 RESID 81 (R): H 8.397 8.397 8.312 0.085 RESID 82 (A): N 119.805 119.805 121.819 -2.014 RESID 82 (A): HA 4.181 4.181 3.789 0.392 RESID 82 (A): C 179.414 179.414 179.362 0.052 RESID 82 (A): CA 55.488 55.488 54.768 0.720 RESID 82 (A): CB 18.698 18.698 17.650 1.048 RESID 82 (A): H 9.140 9.140 7.971 1.169 RESID 83 (S): N 114.702 114.702 115.635 -0.933 RESID 83 (S): HA 4.253 4.253 3.957 0.296 RESID 83 (S): C 179.787 179.787 176.265 3.522 RESID 83 (S): CA 61.927 61.927 62.074 -0.147 RESID 83 (S): CB 62.704 62.704 62.794 -0.090 RESID 83 (S): H 7.751 7.751 7.570 0.181 RESID 84 (Y): N 113.337 113.337 120.224 -6.887 RESID 84 (Y): HA 3.286 3.286 4.248 -0.962 RESID 84 (Y): C 175.253 175.253 177.935 -2.682 RESID 84 (Y): CA 59.142 59.142 59.493 -0.351 RESID 84 (Y): CB 42.023 42.023 37.601 4.422 RESID 84 (Y): H 7.045 7.045 7.386 -0.341 RESID 85 (L): N 121.592 121.592 121.023 0.569 RESID 85 (L): HA 3.793 3.793 4.154 -0.361 RESID 85 (L): C 177.337 177.337 178.510 -1.173 RESID 85 (L): CA 59.137 59.137 57.702 1.435 RESID 85 (L): CB 41.724 41.724 41.700 0.023 RESID 85 (L): H 7.817 7.817 8.003 -0.186 RESID 86 (R): N 115.275 115.275 119.706 -4.431 RESID 86 (R): HA 3.836 3.836 3.959 -0.123 RESID 86 (R): C 178.060 178.060 178.514 -0.454 RESID 86 (R): CA 60.211 60.211 58.809 1.402 RESID 86 (R): CB 30.005 30.005 29.408 0.597 RESID 86 (R): H 8.091 8.091 8.194 -0.103 RESID 87 (Y): N 115.945 115.945 118.644 -2.699 RESID 87 (Y): HA 4.340 4.340 4.254 0.086 RESID 87 (Y): C 177.599 177.599 178.456 -0.857 RESID 87 (Y): CA 56.443 56.443 60.036 -3.593 RESID 87 (Y): CB 38.864 38.864 37.354 1.510 RESID 87 (Y): H 8.164 8.164 7.661 0.503 RESID 88 (D): N 120.649 120.649 120.570 0.079 RESID 88 (D): HA 4.440 4.440 4.447 -0.007 RESID 88 (D): C 178.265 178.265 178.946 -0.681 RESID 88 (D): CA 57.924 57.924 57.762 0.162 RESID 88 (D): CB 42.144 42.144 40.769 1.375 RESID 88 (D): H 8.021 8.021 7.821 0.200 RESID 89 (L): N 118.115 118.115 120.008 -1.893 RESID 89 (L): HA 4.003 4.003 4.037 -0.034 RESID 89 (L): C 178.075 178.075 178.838 -0.763 RESID 89 (L): CA 58.794 58.794 57.790 1.004 RESID 89 (L): CB 42.181 42.181 41.270 0.910 RESID 89 (L): H 8.665 8.665 8.594 0.071 RESID 90 (K): N 115.802 115.802 119.053 -3.251 RESID 90 (K): HA 3.980 3.980 4.125 -0.145 RESID 90 (K): C 179.669 179.669 178.629 1.040 RESID 90 (K): CA 60.118 60.118 58.810 1.308 RESID 90 (K): CB 31.763 31.763 31.888 -0.125 RESID 90 (K): H 8.002 8.002 8.380 -0.378 RESID 91 (T): N 117.273 117.273 115.396 1.877 RESID 91 (T): HA 3.838 3.838 4.185 -0.347 RESID 91 (T): C 179.536 179.536 176.407 3.129 RESID 91 (T): CA 66.719 66.719 66.311 0.408 RESID 91 (T): CB 68.426 68.426 68.745 -0.319 RESID 91 (T): H 7.365 7.365 7.324 0.041 RESID 92 (V): N 118.866 118.866 121.688 -2.822 RESID 92 (V): HA 3.419 3.419 3.809 -0.390 RESID 92 (V): C 178.807 178.807 178.364 0.443 RESID 92 (V): CA 67.210 67.210 66.357 0.853 RESID 92 (V): CB 32.308 32.308 31.615 0.693 RESID 92 (V): H 7.964 7.964 8.177 -0.213 RESID 93 (I): N 118.869 118.869 115.341 3.528 RESID 93 (I): HA 3.378 3.378 3.832 -0.454 RESID 93 (I): C 178.037 178.037 177.247 0.790 RESID 93 (I): CA 66.531 66.531 63.934 2.597 RESID 93 (I): CB 38.361 38.361 37.016 1.345 RESID 93 (I): H 8.976 8.976 8.112 0.864 RESID 94 (S): N 112.225 112.225 115.972 -3.747 RESID 94 (S): HA 4.195 4.195 4.205 -0.010 RESID 94 (S): C 174.264 174.264 175.401 -1.137 RESID 94 (S): CA 61.516 61.516 60.070 1.446 RESID 94 (S): CB 62.949 62.949 62.887 0.062 RESID 94 (S): H 7.757 7.757 7.591 0.166 RESID 95 (A): N 121.015 121.015 121.955 -0.940 RESID 95 (A): HA 4.556 4.556 4.355 0.201 RESID 95 (A): C 177.789 177.789 177.130 0.659 RESID 95 (A): CA 51.612 51.612 52.491 -0.879 RESID 95 (A): CB 19.864 19.864 19.025 0.839 RESID 95 (A): H 7.159 7.159 7.485 -0.326 RESID 96 (K): N 120.570 120.570 118.319 2.251 RESID 96 (K): HA 3.883 3.883 4.782 -0.899 RESID 96 (K): C 174.077 174.077 173.748 0.329 RESID 96 (K): CA 53.400 53.400 52.754 0.646 RESID 96 (K): CB 32.224 32.224 34.192 -1.968 RESID 96 (K): H 7.439 7.439 7.410 0.029 RESID 97 (P): HA 4.548 4.548 4.508 0.040 RESID 97 (P): C 177.275 177.275 177.352 -0.077 RESID 97 (P): CA 62.529 62.529 63.090 -0.561 RESID 97 (P): CB 32.498 32.498 32.866 -0.368 RESID 98 (K): N 120.567 120.567 122.824 -2.257 RESID 98 (K): HA 3.842 3.842 4.012 -0.170 RESID 98 (K): C 178.098 178.098 178.601 -0.503 RESID 98 (K): CA 60.907 60.907 59.316 1.591 RESID 98 (K): CB 32.911 32.911 31.966 0.945 RESID 98 (K): H 8.627 8.627 8.714 -0.087 RESID 99 (D): N 117.836 117.836 118.565 -0.729 RESID 99 (D): HA 4.491 4.491 4.457 0.034 RESID 99 (D): C 178.051 178.051 178.085 -0.034 RESID 99 (D): CA 57.211 57.211 56.859 0.352 RESID 99 (D): CB 39.740 39.740 40.705 -0.964 RESID 99 (D): H 8.946 8.946 8.265 0.681 RESID 100 (E): N 120.622 120.622 118.531 2.091 RESID 100 (E): HA 4.331 4.331 4.112 0.219 RESID 100 (E): C 178.194 178.194 178.889 -0.695 RESID 100 (E): CA 57.991 57.991 58.532 -0.541 RESID 100 (E): CB 31.097 31.097 29.601 1.496 RESID 100 (E): H 7.844 7.844 8.305 -0.461 RESID 101 (K): N 120.722 120.722 119.430 1.292 RESID 101 (K): HA 3.845 3.845 4.089 -0.244 RESID 101 (K): C 178.250 178.250 178.195 0.055 RESID 101 (K): CA 60.617 60.617 57.522 3.095 RESID 101 (K): CB 32.857 32.857 31.854 1.003 RESID 101 (K): H 8.340 8.340 7.930 0.410 RESID 102 (K): N 117.984 117.984 120.320 -2.336 RESID 102 (K): HA 4.118 4.118 3.947 0.171 RESID 102 (K): C 179.027 179.027 178.221 0.806 RESID 102 (K): CA 59.678 59.678 59.261 0.417 RESID 102 (K): CB 32.471 32.471 31.461 1.010 RESID 102 (K): H 7.837 7.837 7.678 0.159 RESID 103 (S): N 113.241 113.241 114.322 -1.081 RESID 103 (S): HA 4.307 4.307 4.200 0.107 RESID 103 (S): C 177.670 177.670 176.804 0.866 RESID 103 (S): CA 61.695 61.695 61.371 0.324 RESID 103 (S): CB 62.531 62.531 62.990 -0.459 RESID 103 (S): H 7.995 7.995 7.763 0.232 RESID 104 (L): N 121.281 121.281 121.522 -0.241 RESID 104 (L): HA 4.242 4.242 4.167 0.075 RESID 104 (L): C 179.883 179.883 178.039 1.844 RESID 104 (L): CA 57.958 57.958 57.174 0.784 RESID 104 (L): CB 41.934 41.934 41.747 0.187 RESID 104 (L): H 8.066 8.066 7.867 0.199 RESID 105 (Q): N 122.396 122.396 119.183 3.213 RESID 105 (Q): HA 4.069 4.069 3.953 0.116 RESID 105 (Q): C 178.833 178.833 178.623 0.210 RESID 105 (Q): CA 59.586 59.586 58.949 0.637 RESID 105 (Q): CB 28.160 28.160 28.494 -0.334 RESID 105 (Q): H 8.965 8.965 7.944 1.021 RESID 106 (E): N 120.590 120.590 119.529 1.061 RESID 106 (E): HA 4.138 4.138 4.164 -0.026 RESID 106 (E): C 179.631 179.631 178.942 0.689 RESID 106 (E): CA 59.582 59.582 58.529 1.053 RESID 106 (E): CB 29.476 29.476 28.970 0.506 RESID 106 (E): H 8.199 8.199 8.405 -0.206 RESID 107 (L): N 119.888 119.888 119.946 -0.058 RESID 107 (L): HA 4.150 4.150 4.117 0.033 RESID 107 (L): C 179.661 179.661 179.125 0.536 RESID 107 (L): CA 57.706 57.706 57.881 -0.175 RESID 107 (L): CB 42.464 42.464 41.453 1.011 RESID 107 (L): H 7.953 7.953 7.518 0.435 RESID 108 (T): N 115.260 115.260 115.866 -0.606 RESID 108 (T): HA 4.299 4.299 4.001 0.298 RESID 108 (T): C 176.166 176.166 176.517 -0.351 RESID 108 (T): CA 67.673 67.673 67.483 0.190 RESID 108 (T): CB 67.465 67.465 68.037 -0.572 RESID 108 (T): H 8.645 8.645 8.453 0.192 RESID 109 (S): N 118.325 118.325 116.829 1.496 RESID 109 (S): HA 4.151 4.151 4.096 0.055 RESID 109 (S): C 177.444 177.444 176.390 1.054 RESID 109 (S): CA 61.720 61.720 61.091 0.629 RESID 109 (S): CB 62.277 62.277 62.888 -0.611 RESID 109 (S): H 8.285 8.285 8.094 0.191 RESID 110 (K): N 122.423 122.423 122.405 0.018 RESID 110 (K): HA 4.128 4.128 4.009 0.119 RESID 110 (K): C 178.884 178.884 178.916 -0.032 RESID 110 (K): CA 59.819 59.819 59.500 0.319 RESID 110 (K): CB 32.401 32.401 32.398 0.003 RESID 110 (K): H 7.582 7.582 7.955 -0.373 RESID 111 (L): N 120.270 120.270 120.470 -0.200 RESID 111 (L): HA 4.086 4.086 4.044 0.042 RESID 111 (L): C 177.917 177.917 178.604 -0.687 RESID 111 (L): CA 57.832 57.832 58.006 -0.174 RESID 111 (L): CB 41.085 41.085 42.273 -1.188 RESID 111 (L): H 7.947 7.947 8.529 -0.582 RESID 112 (F): N 116.713 116.713 116.848 -0.135 RESID 112 (F): HA 4.296 4.296 4.282 0.014 RESID 112 (F): C 177.965 177.965 178.034 -0.069 RESID 112 (F): CA 62.640 62.640 60.451 2.189 RESID 112 (F): CB 37.213 37.213 38.142 -0.929 RESID 112 (F): H 8.697 8.697 8.040 0.657 RESID 113 (S): N 116.862 116.862 116.124 0.738 RESID 113 (S): HA 4.470 4.470 4.207 0.263 RESID 113 (S): C 176.759 176.759 176.910 -0.151 RESID 113 (S): CA 62.121 62.121 61.804 0.317 RESID 113 (S): CB 62.139 62.139 62.639 -0.500 RESID 113 (S): H 8.110 8.110 8.176 -0.066 RESID 114 (S): N 119.109 119.109 118.261 0.848 RESID 114 (S): HA 4.295 4.295 4.223 0.072 RESID 114 (S): C 176.318 176.318 176.857 -0.539 RESID 114 (S): CA 62.939 62.939 61.981 0.958 RESID 114 (S): CB 63.178 63.178 62.851 0.327 RESID 114 (S): H 8.165 8.165 7.993 0.172 RESID 115 (I): N 123.838 123.838 122.882 0.956 RESID 115 (I): HA 3.641 3.641 3.683 -0.042 RESID 115 (I): C 179.528 179.528 177.684 1.844 RESID 115 (I): CA 66.148 66.148 64.070 2.078 RESID 115 (I): CB 37.727 37.727 36.769 0.958 RESID 115 (I): H 8.135 8.135 7.921 0.214 RESID 116 (D): N 120.581 120.581 120.527 0.054 RESID 116 (D): HA 4.439 4.439 4.319 0.120 RESID 116 (D): C 179.669 179.669 178.225 1.444 RESID 116 (D): CA 57.699 57.699 57.900 -0.201 RESID 116 (D): CB 39.584 39.584 40.986 -1.402 RESID 116 (D): H 8.131 8.131 8.076 0.055 RESID 117 (N): N 119.439 119.439 118.925 0.514 RESID 117 (N): HA 4.320 4.320 4.268 0.052 RESID 117 (N): C 177.334 177.334 177.255 0.079 RESID 117 (N): CA 55.653 55.653 56.422 -0.769 RESID 117 (N): CB 36.116 36.116 38.196 -2.080 RESID 117 (N): H 7.953 7.953 8.183 -0.230 RESID 118 (L): N 125.510 125.510 121.580 3.930 RESID 118 (L): HA 4.244 4.244 4.067 0.177 RESID 118 (L): C 176.811 176.811 177.808 -0.997 RESID 118 (L): CA 57.769 57.769 57.945 -0.176 RESID 118 (L): CB 40.877 40.877 42.037 -1.160 RESID 118 (L): H 8.352 8.352 8.125 0.227 RESID 119 (D): N 120.222 120.222 119.927 0.295 RESID 119 (D): HA 4.125 4.125 4.289 -0.164 RESID 119 (D): C 178.310 178.310 178.242 0.068 RESID 119 (D): CA 57.940 57.940 57.315 0.625 RESID 119 (D): CB 41.848 41.848 40.711 1.137 RESID 119 (D): H 8.579 8.579 8.111 0.468 RESID 120 (H): N 117.587 117.587 118.953 -1.366 RESID 120 (H): HA 4.115 4.115 4.257 -0.142 RESID 120 (H): C 176.573 176.573 177.666 -1.093 RESID 120 (H): CA 60.844 60.844 59.695 1.149 RESID 120 (H): CB 29.010 29.010 29.666 -0.655 RESID 120 (H): H 8.170 8.170 8.165 0.005 RESID 121 (A): N 121.398 121.398 121.544 -0.146 RESID 121 (A): HA 3.994 3.994 4.072 -0.078 RESID 121 (A): C 178.239 178.239 178.978 -0.739 RESID 121 (A): CA 54.800 54.800 55.224 -0.424 RESID 121 (A): CB 17.844 17.844 18.233 -0.389 RESID 121 (A): H 8.168 8.168 8.453 -0.285 RESID 122 (A): N 117.609 117.609 120.971 -3.362 RESID 122 (A): HA 3.871 3.871 4.297 -0.426 RESID 122 (A): C 179.738 179.738 180.417 -0.679 RESID 122 (A): CA 54.459 54.459 55.062 -0.603 RESID 122 (A): CB 19.320 19.320 18.507 0.813 RESID 122 (A): H 7.822 7.822 8.044 -0.222 RESID 123 (K): N 122.148 122.148 119.739 2.409 RESID 123 (K): HA 3.811 3.811 4.042 -0.231 RESID 123 (K): C 178.828 178.828 178.282 0.546 RESID 123 (K): CA 59.565 59.565 58.745 0.820 RESID 123 (K): CB 32.068 32.068 32.434 -0.366 RESID 123 (K): H 8.062 8.062 8.218 -0.156 RESID 124 (I): N 108.686 108.686 117.353 -8.667 RESID 124 (I): HA 4.128 4.128 3.854 0.274 RESID 124 (I): C 174.838 174.838 174.798 0.040 RESID 124 (I): CA 61.063 61.063 59.420 1.643 RESID 124 (I): CB 37.200 37.200 38.154 -0.954 RESID 124 (I): H 7.457 7.457 7.884 -0.427 RESID 125 (K): N 120.011 120.011 116.073 3.938 RESID 125 (K): HA 4.294 4.294 2.512 1.782 RESID 125 (K): C 174.814 174.814 175.085 -0.271 RESID 125 (K): CA 55.940 55.940 56.558 -0.618 RESID 125 (K): CB 28.903 28.903 28.774 0.129 RESID 125 (K): H 7.121 7.121 7.283 -0.162 RESID 126 (S): N 111.274 111.274 115.600 -4.326 RESID 126 (S): HA 5.103 5.103 4.844 0.259 RESID 126 (S): C 173.482 173.482 173.896 -0.414 RESID 126 (S): CA 53.133 53.133 55.927 -2.794 RESID 126 (S): CB 63.518 63.518 63.800 -0.282 RESID 126 (S): H 7.274 7.274 7.847 -0.573 RESID 127 (P): HA 4.480 4.480 4.489 -0.009 RESID 127 (P): C 179.083 179.083 178.482 0.601 RESID 127 (P): CA 65.872 65.872 65.201 0.671 RESID 127 (P): CB 32.537 32.537 32.344 0.193 RESID 128 (T): N 109.654 109.654 111.969 -2.315 RESID 128 (T): HA 4.145 4.145 4.248 -0.103 RESID 128 (T): C 178.503 178.503 176.763 1.740 RESID 128 (T): CA 65.146 65.146 65.855 -0.709 RESID 128 (T): CB 67.844 67.844 67.790 0.054 RESID 128 (T): H 7.833 7.833 8.537 -0.704 RESID 129 (E): N 122.672 122.672 121.852 0.820 RESID 129 (E): HA 4.096 4.096 4.074 0.022 RESID 129 (E): C 178.122 178.122 178.522 -0.400 RESID 129 (E): CA 58.732 58.732 59.068 -0.336 RESID 129 (E): CB 30.403 30.403 28.958 1.445 RESID 129 (E): H 8.077 8.077 7.835 0.242 RESID 130 (A): N 122.154 122.154 123.033 -0.879 RESID 130 (A): HA 4.060 4.060 4.248 -0.188 RESID 130 (A): C 179.145 179.145 179.890 -0.745 RESID 130 (A): CA 55.514 55.514 55.603 -0.089 RESID 130 (A): CB 18.188 18.188 18.387 -0.199 RESID 130 (A): H 8.733 8.733 8.162 0.571 RESID 131 (E): N 117.714 117.714 118.736 -1.022 RESID 131 (E): HA 4.073 4.073 4.064 0.009 RESID 131 (E): C 179.714 179.714 178.945 0.769 RESID 131 (E): CA 60.181 60.181 59.684 0.497 RESID 131 (E): CB 29.454 29.454 29.585 -0.131 RESID 131 (E): H 8.348 8.348 8.580 -0.232 RESID 132 (K): N 120.922 120.922 120.894 0.028 RESID 132 (K): HA 4.042 4.042 4.007 0.035 RESID 132 (K): C 180.047 180.047 179.214 0.833 RESID 132 (K): CA 59.034 59.034 59.464 -0.430 RESID 132 (K): CB 32.176 32.176 32.310 -0.134 RESID 132 (K): H 7.595 7.595 7.978 -0.383 RESID 133 (Y): N 116.687 116.687 117.921 -1.234 RESID 133 (Y): HA 4.475 4.475 4.286 0.189 RESID 133 (Y): C 179.167 179.167 178.033 1.134 RESID 133 (Y): CA 62.581 62.581 60.592 1.989 RESID 133 (Y): CB 36.957 36.957 38.085 -1.128 RESID 133 (Y): H 8.568 8.568 8.372 0.196 RESID 134 (Y): N 126.966 126.966 121.917 5.049 RESID 134 (Y): HA 4.180 4.180 4.199 -0.019 RESID 134 (Y): C 176.382 176.382 177.646 -1.264 RESID 134 (Y): CA 63.329 63.329 61.356 1.973 RESID 134 (Y): CB 38.054 38.054 38.205 -0.151 RESID 134 (Y): H 9.591 9.591 8.747 0.844 RESID 135 (G): N 106.437 106.437 106.025 0.412 RESID 135 (G): C 177.239 177.239 176.030 1.209 RESID 135 (G): CA 47.426 47.426 46.995 0.431 RESID 135 (G): H 8.182 8.182 8.681 -0.499 RESID 136 (Q): N 119.338 119.338 121.793 -2.455 RESID 136 (Q): HA 4.150 4.150 3.973 0.177 RESID 136 (Q): C 177.682 177.682 178.666 -0.984 RESID 136 (Q): CA 59.093 59.093 59.043 0.050 RESID 136 (Q): CB 28.789 28.789 28.757 0.032 RESID 136 (Q): H 7.615 7.615 8.091 -0.476 RESID 137 (T): N 118.566 118.566 117.709 0.857 RESID 137 (T): HA 4.131 4.131 3.991 0.140 RESID 137 (T): C 177.307 177.307 176.362 0.945 RESID 137 (T): CA 68.317 68.317 67.071 1.246 RESID 137 (T): CB 67.191 67.191 68.271 -1.080 RESID 137 (T): H 8.053 8.053 8.164 -0.111 RESID 138 (V): N 121.457 121.457 121.938 -0.481 RESID 138 (V): HA 3.191 3.191 3.388 -0.197 RESID 138 (V): C 177.718 177.718 177.514 0.204 RESID 138 (V): CA 67.231 67.231 66.994 0.237 RESID 138 (V): CB 31.430 31.430 30.907 0.523 RESID 138 (V): H 8.324 8.324 8.038 0.286 RESID 139 (S): N 113.316 113.316 115.553 -2.237 RESID 139 (S): HA 4.189 4.189 4.037 0.152 RESID 139 (S): C 177.385 177.385 176.701 0.684 RESID 139 (S): CA 61.748 61.748 61.726 0.022 RESID 139 (S): CB 62.475 62.475 62.705 -0.230 RESID 139 (S): H 7.481 7.481 7.944 -0.463 RESID 140 (N): N 119.386 119.386 121.259 -1.873 RESID 140 (N): HA 4.546 4.546 4.555 -0.009 RESID 140 (N): C 178.003 178.003 177.643 0.360 RESID 140 (N): CA 55.941 55.941 55.992 -0.051 RESID 140 (N): CB 38.909 38.909 38.539 0.370 RESID 140 (N): H 8.467 8.467 7.988 0.479 RESID 141 (I): N 123.371 123.371 121.008 2.363 RESID 141 (I): HA 3.549 3.549 3.583 -0.034 RESID 141 (I): C 177.242 177.242 177.691 -0.449 RESID 141 (I): CA 65.195 65.195 65.564 -0.369 RESID 141 (I): CB 36.316 36.316 37.604 -1.288 RESID 141 (I): H 9.189 9.189 8.618 0.571 RESID 142 (N): N 119.151 119.151 118.332 0.819 RESID 142 (N): HA 4.445 4.445 4.372 0.073 RESID 142 (N): C 178.762 178.762 177.624 1.138 RESID 142 (N): CA 56.454 56.454 56.893 -0.439 RESID 142 (N): CB 37.264 37.264 38.451 -1.187 RESID 142 (N): H 8.288 8.288 7.880 0.408 RESID 143 (E): N 119.853 119.853 120.458 -0.605 RESID 143 (E): HA 4.145 4.145 4.016 0.129 RESID 143 (E): C 179.037 179.037 179.298 -0.261 RESID 143 (E): CA 59.643 59.643 59.413 0.230 RESID 143 (E): CB 29.635 29.635 29.761 -0.126 RESID 143 (E): H 7.800 7.800 8.031 -0.231 RESID 144 (V): N 119.901 119.901 119.706 0.195 RESID 144 (V): HA 3.491 3.491 3.716 -0.225 RESID 144 (V): C 177.908 177.908 177.741 0.167 RESID 144 (V): CA 66.941 66.941 66.588 0.353 RESID 144 (V): CB 31.571 31.571 31.601 -0.030 RESID 144 (V): H 7.919 7.919 8.411 -0.492 RESID 145 (L): N 118.426 118.426 119.901 -1.475 RESID 145 (L): HA 3.916 3.916 4.115 -0.199 RESID 145 (L): C 180.097 180.097 178.789 1.308 RESID 145 (L): CA 58.156 58.156 56.767 1.389 RESID 145 (L): CB 40.967 40.967 40.784 0.183 RESID 145 (L): H 8.982 8.982 7.923 1.059 RESID 146 (A): N 119.677 119.677 121.070 -1.393 RESID 146 (A): HA 4.194 4.194 4.064 0.130 RESID 146 (A): C 179.476 179.476 178.877 0.599 RESID 146 (A): CA 54.735 54.735 55.101 -0.366 RESID 146 (A): CB 17.929 17.929 18.611 -0.682 RESID 146 (A): H 7.513 7.513 7.873 -0.360 RESID 147 (K): N 116.071 116.071 116.092 -0.021 RESID 147 (K): HA 4.381 4.381 4.228 0.153 RESID 147 (K): C 177.596 177.596 177.356 0.240 RESID 147 (K): CA 55.357 55.357 57.639 -2.282 RESID 147 (K): CB 32.716 32.716 32.381 0.335 RESID 147 (K): H 7.600 7.600 7.511 0.089 RESID 148 (L): N 119.200 119.200 118.113 1.087 RESID 148 (L): HA 4.197 4.197 4.244 -0.047 RESID 148 (L): C 177.001 177.001 177.491 -0.490 RESID 148 (L): CA 55.952 55.952 54.557 1.395 RESID 148 (L): CB 42.332 42.332 41.916 0.416 RESID 148 (L): H 7.664 7.664 7.086 0.578 N HA C CA CB H RESID 3 (R): 3.724 0.171 0.257 -0.722 3.574 0.492 RESID 4 (P): ----- -0.043 0.926 -0.546 1.147 ----- RESID 5 (I): -2.133 -0.265 2.133 0.759 -2.815 0.386 RESID 6 (V): -2.166 -0.255 0.870 0.276 -0.060 -0.179 RESID 7 (V): 0.141 -0.111 -0.706 -0.602 -0.297 -0.332 RESID 8 (G): 3.449 ----- -2.571 -0.911 ----- -0.052 RESID 9 (P): ----- ----- -0.570 -0.189 -0.398 ----- RESID 10 (P): ----- ----- -1.338 -0.358 -0.838 ----- RESID 11 (P): ----- ----- -1.282 -0.500 -0.081 ----- RESID 12 (P): ----- 0.011 -0.409 -0.697 -0.111 ----- RESID 13 (L): 3.760 0.354 0.716 -1.353 1.243 0.256 RESID 14 (S): 1.728 0.062 -0.283 -0.763 -0.566 0.221 RESID 15 (G): 2.203 ----- 1.803 0.955 ----- 0.287 RESID 16 (G): 0.661 ----- 1.144 -0.245 ----- -0.215 RESID 17 (L): 4.826 -0.376 1.185 0.925 -1.540 -0.232 RESID 18 (P): ----- -0.074 -0.421 -0.034 -0.046 ----- RESID 19 (G): 0.983 ----- 0.481 0.333 ----- -0.184 RESID 20 (T): 0.915 -0.298 0.443 1.353 -1.485 0.341 RESID 21 (E): 2.300 0.271 0.881 -0.635 0.398 0.060 RESID 22 (N): -0.201 -0.020 0.123 0.392 -0.620 0.100 RESID 23 (S): 0.638 -0.031 0.610 0.139 -0.099 -0.028 RESID 24 (D): 0.484 -0.386 0.289 2.152 -1.425 0.361 RESID 25 (Q): 1.655 0.064 0.502 0.825 0.710 0.000 RESID 26 (A): 4.811 0.265 0.528 -0.269 1.572 -0.077 RESID 27 (R): -1.013 0.233 -0.491 -1.043 -0.142 -0.168 RESID 28 (D): 4.283 0.123 1.139 -0.571 -0.334 0.256 RESID 29 (G): 3.651 ----- 1.300 0.440 ----- -0.022 RESID 30 (T): -1.232 -0.205 0.526 0.647 1.496 -0.256 RESID 31 (L): 0.020 -0.171 0.334 0.234 -0.346 0.329 RESID 32 (P): ----- -0.367 -0.599 0.818 -1.066 ----- RESID 33 (Y): 0.812 0.242 0.134 -1.609 -0.198 -0.667 RESID 34 (T): 9.736 -0.202 0.822 1.491 -0.475 -0.051 RESID 35 (K): 1.436 -0.351 ----- 0.226 -0.704 0.279 RESID 36 (D): ----- -0.253 0.272 1.797 2.011 -0.550 RESID 37 (R): -1.922 -0.163 0.038 1.319 0.845 0.713 RESID 38 (F): 2.217 -0.052 1.747 0.872 0.757 0.278 RESID 39 (Y): 2.428 -0.070 2.362 -1.977 1.313 -0.125 RESID 40 (L): -1.038 -0.097 ----- 1.049 -2.235 0.676 RESID 41 (Q): ----- ----- -0.154 0.593 -1.257 ----- RESID 42 (P): ----- 0.110 0.694 0.920 -0.385 ----- RESID 43 (L): 7.685 0.090 -0.661 -0.292 4.939 0.182 RESID 44 (P): ----- ----- -1.372 -0.062 -0.630 ----- RESID 45 (P): ----- -0.352 0.236 1.648 0.525 ----- RESID 46 (T): 1.654 -0.145 -0.030 0.683 -0.137 0.494 RESID 47 (E): 1.212 -0.117 0.924 1.178 0.991 0.032 RESID 48 (A): 3.792 -0.143 0.300 0.107 -0.317 1.083 RESID 49 (A): -1.626 -0.176 -1.045 0.192 -0.421 0.219 RESID 50 (Q): -2.770 -0.020 -0.062 -0.812 -0.932 -0.543 RESID 51 (R): 3.188 -0.061 0.118 1.596 -1.026 -0.086 RESID 52 (A): 0.167 -0.090 0.364 -0.636 -0.844 0.297 RESID 53 (K): -2.052 -0.103 1.372 0.670 0.043 0.077 RESID 54 (V): 2.552 0.048 1.631 1.367 0.220 0.082 RESID 55 (S): 2.248 0.019 -0.104 0.538 -0.581 0.747 RESID 56 (A): -1.702 -0.215 -0.612 1.173 -0.750 0.840 RESID 57 (S): -1.497 0.175 0.911 0.174 0.035 0.230 RESID 58 (E): 0.417 0.051 2.398 -0.078 3.070 0.471 RESID 59 (I): 3.842 -0.034 -0.810 1.238 -1.448 0.708 RESID 60 (L): -3.336 0.054 1.623 -0.092 -0.664 0.365 RESID 61 (N): -1.364 0.268 -0.486 -0.982 -0.027 -0.274 RESID 62 (V): -8.052 0.374 -0.046 -0.548 0.651 0.319 RESID 63 (K): 1.908 -0.261 -1.091 -0.404 -0.271 -0.370 RESID 64 (Q): -2.314 0.056 -1.443 -0.023 -0.889 -0.047 RESID 65 (F): -1.030 0.095 0.689 -2.545 0.613 -1.115 RESID 66 (I): 0.447 -0.438 -3.325 1.801 0.930 -0.139 RESID 67 (D): -7.905 -0.110 -1.172 0.089 -0.527 -0.847 RESID 68 (R): -4.283 0.247 -1.222 -0.853 0.951 -0.779 RESID 69 (K): 4.428 0.907 -0.797 -0.001 -0.737 0.430 RESID 70 (A): 1.635 0.412 -0.183 -1.480 0.032 0.737 RESID 71 (W): -3.829 0.188 -1.386 0.072 0.648 -0.057 RESID 72 (P): ----- ----- 1.196 0.901 -1.341 ----- RESID 74 (L): ----- 0.286 ----- -3.755 1.175 -1.315 RESID 75 (Q): -5.309 0.126 -0.383 2.459 ----- -0.127 RESID 76 (N): 5.386 0.029 2.754 2.721 -1.633 0.492 RESID 77 (D): 1.697 0.221 0.406 0.882 1.345 0.648 RESID 78 (L): -2.511 0.168 -0.381 0.402 1.344 0.653 RESID 79 (R): -2.573 0.098 0.984 0.233 0.161 0.652 RESID 80 (L): -1.088 0.209 0.501 -0.067 0.963 -0.289 RESID 81 (R): -3.022 0.014 0.776 0.077 0.376 0.085 RESID 82 (A): -2.014 0.392 0.052 0.720 1.048 1.169 RESID 83 (S): -0.933 0.296 3.522 -0.147 -0.090 0.181 RESID 84 (Y): -6.887 -0.962 -2.682 -0.351 4.422 -0.341 RESID 85 (L): 0.569 -0.361 -1.173 1.435 0.023 -0.186 RESID 86 (R): -4.431 -0.123 -0.454 1.402 0.597 -0.103 RESID 87 (Y): -2.699 0.086 -0.857 -3.593 1.510 0.503 RESID 88 (D): 0.079 -0.007 -0.681 0.162 1.375 0.200 RESID 89 (L): -1.893 -0.034 -0.763 1.004 0.910 0.071 RESID 90 (K): -3.251 -0.145 1.040 1.308 -0.125 -0.378 RESID 91 (T): 1.877 -0.347 3.129 0.408 -0.319 0.041 RESID 92 (V): -2.822 -0.390 0.443 0.853 0.693 -0.213 RESID 93 (I): 3.528 -0.454 0.790 2.597 1.345 0.864 RESID 94 (S): -3.747 -0.010 -1.137 1.446 0.062 0.166 RESID 95 (A): -0.940 0.201 0.659 -0.879 0.839 -0.326 RESID 96 (K): 2.251 -0.899 0.329 0.646 -1.968 0.029 RESID 97 (P): ----- 0.040 -0.077 -0.561 -0.368 ----- RESID 98 (K): -2.257 -0.170 -0.503 1.591 0.945 -0.087 RESID 99 (D): -0.729 0.034 -0.034 0.352 -0.964 0.681 RESID 100 (E): 2.091 0.219 -0.695 -0.541 1.496 -0.461 RESID 101 (K): 1.292 -0.244 0.055 3.095 1.003 0.410 RESID 102 (K): -2.336 0.171 0.806 0.417 1.010 0.159 RESID 103 (S): -1.081 0.107 0.866 0.324 -0.459 0.232 RESID 104 (L): -0.241 0.075 1.844 0.784 0.187 0.199 RESID 105 (Q): 3.213 0.116 0.210 0.637 -0.334 1.021 RESID 106 (E): 1.061 -0.026 0.689 1.053 0.506 -0.206 RESID 107 (L): -0.058 0.033 0.536 -0.175 1.011 0.435 RESID 108 (T): -0.606 0.298 -0.351 0.190 -0.572 0.192 RESID 109 (S): 1.496 0.055 1.054 0.629 -0.611 0.191 RESID 110 (K): 0.018 0.119 -0.032 0.319 0.003 -0.373 RESID 111 (L): -0.200 0.042 -0.687 -0.174 -1.188 -0.582 RESID 112 (F): -0.135 0.014 -0.069 2.189 -0.929 0.657 RESID 113 (S): 0.738 0.263 -0.151 0.317 -0.500 -0.066 RESID 114 (S): 0.848 0.072 -0.539 0.958 0.327 0.172 RESID 115 (I): 0.956 -0.042 1.844 2.078 0.958 0.214 RESID 116 (D): 0.054 0.120 1.444 -0.201 -1.402 0.055 RESID 117 (N): 0.514 0.052 0.079 -0.769 -2.080 -0.230 RESID 118 (L): 3.930 0.177 -0.997 -0.176 -1.160 0.227 RESID 119 (D): 0.295 -0.164 0.068 0.625 1.137 0.468 RESID 120 (H): -1.366 -0.142 -1.093 1.149 -0.655 0.005 RESID 121 (A): -0.146 -0.078 -0.739 -0.424 -0.389 -0.285 RESID 122 (A): -3.362 -0.426 -0.679 -0.603 0.813 -0.222 RESID 123 (K): 2.409 -0.231 0.546 0.820 -0.366 -0.156 RESID 124 (I): -8.667 0.274 0.040 1.643 -0.954 -0.427 RESID 125 (K): 3.938 1.782 -0.271 -0.618 0.129 -0.162 RESID 126 (S): -4.326 0.259 -0.414 -2.794 -0.282 -0.573 RESID 127 (P): ----- -0.009 0.601 0.671 0.193 ----- RESID 128 (T): -2.315 -0.103 1.740 -0.709 0.054 -0.704 RESID 129 (E): 0.820 0.022 -0.400 -0.336 1.445 0.242 RESID 130 (A): -0.879 -0.188 -0.745 -0.089 -0.199 0.571 RESID 131 (E): -1.022 0.009 0.769 0.497 -0.131 -0.232 RESID 132 (K): 0.028 0.035 0.833 -0.430 -0.134 -0.383 RESID 133 (Y): -1.234 0.189 1.134 1.989 -1.128 0.196 RESID 134 (Y): 5.049 -0.019 -1.264 1.973 -0.151 0.844 RESID 135 (G): 0.412 ----- 1.209 0.431 ----- -0.499 RESID 136 (Q): -2.455 0.177 -0.984 0.050 0.032 -0.476 RESID 137 (T): 0.857 0.140 0.945 1.246 -1.080 -0.111 RESID 138 (V): -0.481 -0.197 0.204 0.237 0.523 0.286 RESID 139 (S): -2.237 0.152 0.684 0.022 -0.230 -0.463 RESID 140 (N): -1.873 -0.009 0.360 -0.051 0.370 0.479 RESID 141 (I): 2.363 -0.034 -0.449 -0.369 -1.288 0.571 RESID 142 (N): 0.819 0.073 1.138 -0.439 -1.187 0.408 RESID 143 (E): -0.605 0.129 -0.261 0.230 -0.126 -0.231 RESID 144 (V): 0.195 -0.225 0.167 0.353 -0.030 -0.492 RESID 145 (L): -1.475 -0.199 1.308 1.389 0.183 1.059 RESID 146 (A): -1.393 0.130 0.599 -0.366 -0.682 -0.360 RESID 147 (K): -0.021 0.153 0.240 -2.282 0.335 0.089 RESID 148 (L): 1.087 -0.047 -0.490 1.395 0.416 0.578 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 130 Average Difference: -0.048 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 146 Average Difference: 0.003 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 143 Average Difference: -0.186 +/- 1.050 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 146 Average Difference: -0.258 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 139 Average Difference: -0.047 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 132 Average Difference: -0.078 +/- 0.446 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 122.718 3.599 RESID 2 (A): HA 4.294 4.294 4.307 -0.013 RESID 2 (A): C 177.285 177.285 177.834 -0.549 RESID 2 (A): CA 52.361 52.361 53.599 -1.238 RESID 2 (A): CB 19.135 19.135 19.227 -0.092 RESID 2 (A): H 8.532 8.532 8.382 0.150 RESID 3 (R): N 122.153 122.153 116.369 5.784 RESID 3 (R): HA 4.549 4.549 4.869 -0.320 RESID 3 (R): C 174.172 174.172 173.997 0.175 RESID 3 (R): CA 53.157 53.157 52.321 0.836 RESID 3 (R): CB 33.689 33.689 31.499 2.190 RESID 3 (R): H 8.365 8.365 7.474 0.891 RESID 4 (P): HA 4.421 4.421 4.503 -0.082 RESID 4 (P): C 176.611 176.611 175.361 1.250 RESID 4 (P): CA 62.896 62.896 62.858 0.038 RESID 4 (P): CB 31.678 31.678 30.346 1.332 RESID 5 (I): N 121.708 121.708 120.334 1.374 RESID 5 (I): HA 4.132 4.132 4.372 -0.240 RESID 5 (I): C 176.192 176.192 174.161 2.031 RESID 5 (I): CA 61.082 61.082 60.224 0.858 RESID 5 (I): CB 38.567 38.567 41.133 -2.566 RESID 5 (I): H 8.299 8.299 7.888 0.411 RESID 6 (V): N 125.784 125.784 127.175 -1.391 RESID 6 (V): HA 4.143 4.143 4.215 -0.072 RESID 6 (V): C 175.804 175.804 176.401 -0.597 RESID 6 (V): CA 62.102 62.102 62.946 -0.844 RESID 6 (V): CB 32.651 32.651 32.452 0.199 RESID 6 (V): H 8.276 8.276 8.650 -0.374 RESID 7 (V): N 125.834 125.834 118.879 6.955 RESID 7 (V): HA 4.139 4.139 4.454 -0.315 RESID 7 (V): C 176.092 176.092 176.357 -0.265 RESID 7 (V): CA 62.148 62.148 63.361 -1.213 RESID 7 (V): CB 32.425 32.425 33.398 -0.973 RESID 7 (V): H 8.373 8.373 8.180 0.193 RESID 8 (G): N 113.433 113.433 107.343 6.090 RESID 8 (G): C 170.954 170.954 171.798 -0.844 RESID 8 (G): CA 44.175 44.175 45.078 -0.903 RESID 8 (G): H 8.329 8.329 7.660 0.669 RESID 9 (P): C 174.457 174.457 175.607 -1.150 RESID 9 (P): CA 61.279 61.279 61.998 -0.719 RESID 9 (P): CB 30.772 30.772 31.274 -0.502 RESID 10 (P): C 174.298 174.298 175.713 -1.415 RESID 10 (P): CA 61.352 61.352 61.805 -0.453 RESID 10 (P): CB 30.301 30.301 31.076 -0.775 RESID 11 (P): C 174.799 174.799 176.142 -1.343 RESID 11 (P): CA 61.382 61.382 61.555 -0.173 RESID 11 (P): CB 30.856 30.856 31.303 -0.447 RESID 12 (P): HA 4.420 4.420 4.446 -0.026 RESID 12 (P): C 177.050 177.050 176.534 0.516 RESID 12 (P): CA 62.755 62.755 63.351 -0.596 RESID 12 (P): CB 31.867 31.867 31.954 -0.087 RESID 13 (L): N 122.277 122.277 121.375 0.902 RESID 13 (L): HA 4.318 4.318 4.426 -0.108 RESID 13 (L): C 177.667 177.667 178.077 -0.410 RESID 13 (L): CA 55.337 55.337 54.016 1.321 RESID 13 (L): CB 42.132 42.132 42.515 -0.383 RESID 13 (L): H 8.390 8.390 7.307 1.083 RESID 14 (S): N 116.217 116.217 115.909 0.308 RESID 14 (S): HA 4.429 4.429 4.299 0.130 RESID 14 (S): C 175.007 175.007 175.199 -0.192 RESID 14 (S): CA 58.305 58.305 59.301 -0.996 RESID 14 (S): CB 63.438 63.438 63.128 0.310 RESID 14 (S): H 8.314 8.314 8.572 -0.258 RESID 15 (G): N 110.768 110.768 108.983 1.785 RESID 15 (G): C 174.457 174.457 173.195 1.262 RESID 15 (G): CA 45.504 45.504 44.664 0.840 RESID 15 (G): H 8.436 8.436 7.704 0.732 RESID 16 (G): N 108.501 108.501 106.394 2.107 RESID 16 (G): C 173.717 173.717 173.241 0.476 RESID 16 (G): CA 44.746 44.746 44.664 0.082 RESID 16 (G): H 8.237 8.237 8.336 -0.099 RESID 17 (L): N 122.717 122.717 119.831 2.886 RESID 17 (L): HA 4.572 4.572 4.826 -0.254 RESID 17 (L): C 175.465 175.465 175.788 -0.323 RESID 17 (L): CA 53.334 53.334 53.224 0.110 RESID 17 (L): CB 41.527 41.527 41.795 -0.268 RESID 17 (L): H 8.180 8.180 8.253 -0.073 RESID 18 (P): HA 4.425 4.425 4.719 -0.294 RESID 18 (P): C 177.505 177.505 177.568 -0.063 RESID 18 (P): CA 63.535 63.535 63.774 -0.239 RESID 18 (P): CB 31.827 31.827 31.345 0.482 RESID 19 (G): N 109.845 109.845 106.386 3.459 RESID 19 (G): C 174.710 174.710 174.758 -0.048 RESID 19 (G): CA 45.378 45.378 45.707 -0.329 RESID 19 (G): H 8.614 8.614 8.501 0.113 RESID 20 (T): N 112.697 112.697 112.107 0.590 RESID 20 (T): HA 4.362 4.362 4.524 -0.162 RESID 20 (T): C 174.913 174.913 174.688 0.225 RESID 20 (T): CA 61.852 61.852 61.752 0.100 RESID 20 (T): CB 69.803 69.803 69.052 0.751 RESID 20 (T): H 8.011 8.011 7.785 0.226 RESID 21 (E): N 123.233 123.233 119.815 3.418 RESID 21 (E): HA 4.282 4.282 4.438 -0.156 RESID 21 (E): C 176.296 176.296 176.172 0.124 RESID 21 (E): CA 56.965 56.965 56.788 0.177 RESID 21 (E): CB 29.941 29.941 31.195 -1.254 RESID 21 (E): H 8.735 8.735 7.847 0.888 RESID 22 (N): N 119.605 119.605 116.930 2.675 RESID 22 (N): HA 4.735 4.735 4.946 -0.211 RESID 22 (N): C 175.406 175.406 173.859 1.547 RESID 22 (N): CA 53.283 53.283 52.400 0.883 RESID 22 (N): CB 38.855 38.855 41.319 -2.464 RESID 22 (N): H 8.511 8.511 7.862 0.649 RESID 23 (S): N 116.810 116.810 114.365 2.445 RESID 23 (S): HA 4.411 4.411 4.600 -0.189 RESID 23 (S): C 174.597 174.597 173.390 1.207 RESID 23 (S): CA 58.700 58.700 58.185 0.515 RESID 23 (S): CB 63.811 63.811 62.677 1.134 RESID 23 (S): H 8.335 8.335 8.519 -0.184 RESID 24 (D): N 122.299 122.299 119.348 2.951 RESID 24 (D): HA 4.574 4.574 4.771 -0.197 RESID 24 (D): C 176.498 176.498 174.149 2.349 RESID 24 (D): CA 54.905 54.905 53.654 1.251 RESID 24 (D): CB 40.902 40.902 42.818 -1.916 RESID 24 (D): H 8.456 8.456 7.508 0.948 RESID 25 (Q): N 120.032 120.032 118.018 2.014 RESID 25 (Q): HA 4.237 4.237 4.492 -0.255 RESID 25 (Q): C 176.011 176.011 175.508 0.503 RESID 25 (Q): CA 56.173 56.173 54.995 1.178 RESID 25 (Q): CB 29.127 29.127 28.788 0.339 RESID 25 (Q): H 8.188 8.188 8.620 -0.432 RESID 26 (A): N 124.260 124.260 125.393 -1.133 RESID 26 (A): HA 4.266 4.266 4.278 -0.012 RESID 26 (A): C 178.001 178.001 175.844 2.157 RESID 26 (A): CA 52.623 52.623 51.889 0.734 RESID 26 (A): CB 18.752 18.752 18.018 0.734 RESID 26 (A): H 8.242 8.242 9.046 -0.804 RESID 27 (R): N 120.165 120.165 120.642 -0.477 RESID 27 (R): HA 4.293 4.293 4.291 0.002 RESID 27 (R): C 176.263 176.263 177.479 -1.216 RESID 27 (R): CA 56.166 56.166 55.874 0.292 RESID 27 (R): CB 30.610 30.610 31.510 -0.900 RESID 27 (R): H 8.206 8.206 7.916 0.290 RESID 28 (D): N 120.786 120.786 123.791 -3.005 RESID 28 (D): HA 4.578 4.578 4.412 0.166 RESID 28 (D): C 176.867 176.867 177.472 -0.605 RESID 28 (D): CA 54.304 54.304 56.626 -2.322 RESID 28 (D): CB 40.980 40.980 40.488 0.492 RESID 28 (D): H 8.318 8.318 8.863 -0.545 RESID 29 (G): N 109.645 109.645 105.771 3.874 RESID 29 (G): C 174.550 174.550 174.317 0.233 RESID 29 (G): CA 45.371 45.371 44.525 0.846 RESID 29 (G): H 8.381 8.381 7.903 0.478 RESID 30 (T): N 113.478 113.478 117.261 -3.783 RESID 30 (T): HA 4.279 4.279 4.225 0.054 RESID 30 (T): C 174.550 174.550 174.701 -0.151 RESID 30 (T): CA 62.197 62.197 63.441 -1.244 RESID 30 (T): CB 69.834 69.834 69.508 0.326 RESID 30 (T): H 8.118 8.118 7.424 0.694 RESID 31 (L): N 125.438 125.438 122.534 2.904 RESID 31 (L): HA 4.605 4.605 4.060 0.545 RESID 31 (L): C 175.354 175.354 174.728 0.626 RESID 31 (L): CA 52.903 52.903 54.073 -1.170 RESID 31 (L): CB 41.753 41.753 40.168 1.585 RESID 31 (L): H 8.164 8.164 8.416 -0.252 RESID 32 (P): HA 4.355 4.355 4.273 0.082 RESID 32 (P): C 176.448 176.448 177.422 -0.974 RESID 32 (P): CA 63.183 63.183 61.955 1.228 RESID 32 (P): CB 31.672 31.672 32.438 -0.766 RESID 33 (Y): N 119.769 119.769 119.192 0.577 RESID 33 (Y): HA 4.558 4.558 4.519 0.039 RESID 33 (Y): C 175.914 175.914 175.067 0.847 RESID 33 (Y): CA 57.839 57.839 58.360 -0.521 RESID 33 (Y): CB 38.335 38.335 36.769 1.566 RESID 33 (Y): H 8.099 8.099 8.690 -0.591 RESID 34 (T): N 115.311 115.311 112.816 2.495 RESID 34 (T): HA 4.258 4.258 4.356 -0.098 RESID 34 (T): C 174.362 174.362 172.356 2.006 RESID 34 (T): CA 61.462 61.462 60.915 0.547 RESID 34 (T): CB 70.050 70.050 69.400 0.651 RESID 34 (T): H 7.839 7.839 7.712 0.127 RESID 35 (K): N 122.839 122.839 128.468 -5.629 RESID 35 (K): HA 4.192 4.192 4.453 -0.261 RESID 35 (K): CA 56.453 56.453 56.456 -0.003 RESID 35 (K): CB 32.750 32.750 33.217 -0.467 RESID 35 (K): H 8.205 8.205 8.443 -0.238 RESID 36 (D): HA 4.455 4.455 4.355 0.100 RESID 36 (D): C 178.037 178.037 176.726 1.311 RESID 36 (D): CA 57.893 57.893 55.733 2.160 RESID 36 (D): CB 42.373 42.373 39.821 2.552 RESID 36 (D): H 7.999 7.999 8.693 -0.694 RESID 37 (R): N 118.703 118.703 119.261 -0.558 RESID 37 (R): HA 3.801 3.801 3.907 -0.106 RESID 37 (R): C 178.008 178.008 177.246 0.762 RESID 37 (R): CA 60.013 60.013 58.704 1.309 RESID 37 (R): CB 30.442 30.442 29.776 0.666 RESID 37 (R): H 8.917 8.917 7.245 1.672 RESID 38 (F): N 117.884 117.884 114.643 3.241 RESID 38 (F): HA 4.103 4.103 4.312 -0.209 RESID 38 (F): C 178.384 178.384 176.273 2.111 RESID 38 (F): CA 61.864 61.864 58.929 2.935 RESID 38 (F): CB 39.203 39.203 37.862 1.341 RESID 38 (F): H 7.572 7.572 7.331 0.241 RESID 39 (Y): N 117.866 117.866 116.137 1.729 RESID 39 (Y): HA 4.490 4.490 4.612 -0.122 RESID 39 (Y): C 179.544 179.544 176.966 2.578 RESID 39 (Y): CA 57.673 57.673 58.635 -0.962 RESID 39 (Y): CB 40.834 40.834 38.786 2.048 RESID 39 (Y): H 7.776 7.776 7.383 0.393 RESID 40 (L): N 119.124 119.124 119.854 -0.730 RESID 40 (L): HA 4.078 4.078 4.228 -0.150 RESID 40 (L): CA 58.104 58.104 56.885 1.219 RESID 40 (L): CB 40.334 40.334 42.649 -2.315 RESID 40 (L): H 8.987 8.987 8.191 0.796 RESID 41 (Q): C 173.826 173.826 173.692 0.134 RESID 41 (Q): CA 53.329 53.329 52.417 0.912 RESID 41 (Q): CB 29.121 29.121 30.665 -1.544 RESID 42 (P): HA 4.591 4.591 4.475 0.116 RESID 42 (P): C 176.576 176.576 176.149 0.427 RESID 42 (P): CA 63.414 63.414 62.793 0.621 RESID 42 (P): CB 32.219 32.219 32.478 -0.259 RESID 43 (L): N 123.140 123.140 117.328 5.812 RESID 43 (L): HA 4.950 4.950 5.159 -0.209 RESID 43 (L): C 174.668 174.668 175.633 -0.965 RESID 43 (L): CA 51.693 51.693 51.844 -0.151 RESID 43 (L): CB 44.496 44.496 40.854 3.642 RESID 43 (L): H 8.436 8.436 8.191 0.245 RESID 44 (P): C 175.261 175.261 176.644 -1.383 RESID 44 (P): CA 61.348 61.348 61.376 -0.028 RESID 44 (P): CB 30.811 30.811 31.239 -0.428 RESID 45 (P): HA 3.991 3.991 4.311 -0.320 RESID 45 (P): C 178.342 178.342 178.079 0.263 RESID 45 (P): CA 66.710 66.710 65.103 1.607 RESID 45 (P): CB 32.245 32.245 31.633 0.612 RESID 46 (T): N 113.415 113.415 111.209 2.206 RESID 46 (T): HA 3.987 3.987 4.051 -0.064 RESID 46 (T): C 176.671 176.671 176.541 0.130 RESID 46 (T): CA 66.476 66.476 66.072 0.404 RESID 46 (T): CB 67.881 67.881 67.978 -0.097 RESID 46 (T): H 8.726 8.726 8.323 0.403 RESID 47 (E): N 122.656 122.656 121.513 1.143 RESID 47 (E): HA 4.151 4.151 4.157 -0.006 RESID 47 (E): C 179.288 179.288 178.377 0.911 RESID 47 (E): CA 59.399 59.399 58.300 1.099 RESID 47 (E): CB 30.240 30.240 29.304 0.936 RESID 47 (E): H 7.788 7.788 7.689 0.099 RESID 48 (A): N 125.745 125.745 122.044 3.701 RESID 48 (A): HA 3.988 3.988 4.116 -0.128 RESID 48 (A): C 179.169 179.169 178.999 0.170 RESID 48 (A): CA 55.177 55.177 54.943 0.234 RESID 48 (A): CB 18.095 18.095 18.256 -0.161 RESID 48 (A): H 9.216 9.216 7.642 1.574 RESID 49 (A): N 118.860 118.860 120.102 -1.242 RESID 49 (A): HA 3.861 3.861 3.960 -0.099 RESID 49 (A): C 178.795 178.795 179.664 -0.869 RESID 49 (A): CA 55.351 55.351 55.169 0.182 RESID 49 (A): CB 17.829 17.829 18.101 -0.272 RESID 49 (A): H 7.876 7.876 7.761 0.115 RESID 50 (Q): N 114.588 114.588 116.314 -1.726 RESID 50 (Q): HA 4.083 4.083 3.648 0.435 RESID 50 (Q): C 178.779 178.779 178.420 0.359 RESID 50 (Q): CA 58.164 58.164 58.399 -0.235 RESID 50 (Q): CB 27.727 27.727 28.162 -0.435 RESID 50 (Q): H 7.077 7.077 7.557 -0.480 RESID 51 (R): N 122.658 122.658 119.562 3.096 RESID 51 (R): HA 4.130 4.130 4.348 -0.218 RESID 51 (R): C 178.701 178.701 178.379 0.322 RESID 51 (R): CA 60.411 60.411 58.775 1.636 RESID 51 (R): CB 29.239 29.239 30.094 -0.855 RESID 51 (R): H 8.050 8.050 7.420 0.630 RESID 52 (A): N 122.617 122.617 122.890 -0.273 RESID 52 (A): HA 4.198 4.198 4.299 -0.101 RESID 52 (A): C 179.455 179.455 179.038 0.417 RESID 52 (A): CA 54.248 54.248 55.318 -1.070 RESID 52 (A): CB 17.359 17.359 18.458 -1.099 RESID 52 (A): H 8.776 8.776 8.646 0.130 RESID 53 (K): N 115.660 115.660 116.266 -0.606 RESID 53 (K): HA 3.809 3.809 4.076 -0.267 RESID 53 (K): C 179.741 179.741 178.210 1.531 RESID 53 (K): CA 60.418 60.418 59.224 1.194 RESID 53 (K): CB 32.119 32.119 32.013 0.106 RESID 53 (K): H 7.559 7.559 7.810 -0.251 RESID 54 (V): N 121.965 121.965 121.532 0.433 RESID 54 (V): HA 3.742 3.742 3.913 -0.171 RESID 54 (V): C 179.383 179.383 177.973 1.410 RESID 54 (V): CA 66.732 66.732 65.437 1.295 RESID 54 (V): CB 31.122 31.122 31.242 -0.120 RESID 54 (V): H 7.532 7.532 7.747 -0.215 RESID 55 (S): N 118.423 118.423 116.231 2.192 RESID 55 (S): HA 4.189 4.189 4.153 0.036 RESID 55 (S): C 176.311 176.311 176.736 -0.425 RESID 55 (S): CA 62.031 62.031 62.073 -0.042 RESID 55 (S): CB 62.481 62.481 62.908 -0.427 RESID 55 (S): H 8.796 8.796 8.007 0.789 RESID 56 (A): N 121.540 121.540 123.609 -2.069 RESID 56 (A): HA 3.988 3.988 4.218 -0.230 RESID 56 (A): C 178.860 178.860 179.509 -0.649 RESID 56 (A): CA 55.387 55.387 54.768 0.619 RESID 56 (A): CB 17.976 17.976 18.427 -0.451 RESID 56 (A): H 8.946 8.946 8.099 0.847 RESID 57 (S): N 113.374 113.374 114.201 -0.827 RESID 57 (S): HA 4.383 4.383 4.251 0.132 RESID 57 (S): C 177.322 177.322 177.109 0.213 RESID 57 (S): CA 62.036 62.036 61.855 0.181 RESID 57 (S): CB 62.812 62.812 62.959 -0.147 RESID 57 (S): H 7.914 7.914 7.762 0.152 RESID 58 (E): N 121.798 121.798 121.840 -0.042 RESID 58 (E): HA 4.157 4.157 4.114 0.043 RESID 58 (E): C 180.669 180.669 178.886 1.783 RESID 58 (E): CA 59.268 59.268 59.124 0.144 RESID 58 (E): CB 32.639 32.639 29.347 3.292 RESID 58 (E): H 8.141 8.141 7.941 0.200 RESID 59 (I): N 122.257 122.257 119.614 2.643 RESID 59 (I): HA 3.788 3.788 3.774 0.014 RESID 59 (I): C 177.566 177.566 177.990 -0.424 RESID 59 (I): CA 65.564 65.564 64.375 1.189 RESID 59 (I): CB 36.539 36.539 37.773 -1.234 RESID 59 (I): H 8.048 8.048 7.331 0.717 RESID 60 (L): N 117.387 117.387 119.654 -2.267 RESID 60 (L): HA 4.182 4.182 4.165 0.017 RESID 60 (L): C 180.571 180.571 178.606 1.965 RESID 60 (L): CA 57.879 57.879 57.583 0.297 RESID 60 (L): CB 40.654 40.654 41.300 -0.646 RESID 60 (L): H 7.680 7.680 7.874 -0.194 RESID 61 (N): N 115.815 115.815 117.546 -1.731 RESID 61 (N): HA 4.878 4.878 4.682 0.196 RESID 61 (N): C 176.499 176.499 176.898 -0.399 RESID 61 (N): CA 54.041 54.041 54.626 -0.585 RESID 61 (N): CB 38.248 38.248 38.432 -0.184 RESID 61 (N): H 7.649 7.649 7.918 -0.269 RESID 62 (V): N 113.212 113.212 120.701 -7.489 RESID 62 (V): HA 4.478 4.478 3.803 0.675 RESID 62 (V): C 177.001 177.001 177.297 -0.296 RESID 62 (V): CA 63.379 63.379 64.575 -1.196 RESID 62 (V): CB 31.839 31.839 30.974 0.865 RESID 62 (V): H 8.077 8.077 7.708 0.369 RESID 63 (K): N 122.802 122.802 121.214 1.588 RESID 63 (K): HA 3.284 3.284 3.680 -0.396 RESID 63 (K): C 177.215 177.215 178.799 -1.584 RESID 63 (K): CA 58.637 58.637 58.677 -0.040 RESID 63 (K): CB 31.376 31.376 31.387 -0.011 RESID 63 (K): H 7.065 7.065 7.453 -0.388 RESID 64 (Q): N 115.109 115.109 118.289 -3.180 RESID 64 (Q): HA 4.067 4.067 3.955 0.112 RESID 64 (Q): C 177.275 177.275 178.051 -0.776 RESID 64 (Q): CA 58.142 58.142 58.394 -0.252 RESID 64 (Q): CB 27.096 27.096 28.198 -1.102 RESID 64 (Q): H 7.633 7.633 7.908 -0.275 RESID 65 (F): N 117.172 117.172 119.706 -2.534 RESID 65 (F): HA 4.327 4.327 4.140 0.187 RESID 65 (F): C 177.929 177.929 176.539 1.390 RESID 65 (F): CA 58.959 58.959 60.778 -1.819 RESID 65 (F): CB 39.117 39.117 38.260 0.857 RESID 65 (F): H 7.171 7.171 8.215 -1.044 RESID 66 (I): N 120.163 120.163 119.173 0.990 RESID 66 (I): HA 3.263 3.263 2.541 0.722 RESID 66 (I): C 174.811 174.811 178.173 -3.362 RESID 66 (I): CA 65.540 65.540 64.224 1.316 RESID 66 (I): CB 37.624 37.624 36.975 0.649 RESID 66 (I): H 7.381 7.381 7.219 0.162 RESID 67 (D): N 112.431 112.431 121.917 -9.486 RESID 67 (D): HA 4.223 4.223 4.169 0.054 RESID 67 (D): C 177.672 177.672 177.490 0.182 RESID 67 (D): CA 57.242 57.242 56.813 0.429 RESID 67 (D): CB 39.807 39.807 40.791 -0.984 RESID 67 (D): H 7.014 7.014 7.473 -0.459 RESID 68 (R): N 113.824 113.824 117.977 -4.153 RESID 68 (R): HA 4.257 4.257 4.218 0.039 RESID 68 (R): C 174.692 174.692 175.964 -1.272 RESID 68 (R): CA 55.374 55.374 54.886 0.488 RESID 68 (R): CB 31.191 31.191 30.256 0.934 RESID 68 (R): H 6.901 6.901 7.832 -0.931 RESID 69 (K): N 118.878 118.878 116.245 2.633 RESID 69 (K): HA 4.238 4.238 2.991 1.247 RESID 69 (K): C 174.137 174.137 175.369 -1.232 RESID 69 (K): CA 56.617 56.617 56.786 -0.169 RESID 69 (K): CB 28.499 28.499 30.362 -1.863 RESID 69 (K): H 7.576 7.576 7.146 0.430 RESID 70 (A): N 122.931 122.931 121.215 1.716 RESID 70 (A): HA 4.576 4.576 4.287 0.289 RESID 70 (A): C 177.429 177.429 177.637 -0.208 RESID 70 (A): CA 48.979 48.979 51.021 -2.042 RESID 70 (A): CB 17.116 17.116 17.110 0.006 RESID 70 (A): H 8.021 8.021 7.744 0.277 RESID 71 (W): N 119.538 119.538 122.129 -2.591 RESID 71 (W): HA 4.464 4.464 4.501 -0.037 RESID 71 (W): C 175.088 175.088 176.577 -1.489 RESID 71 (W): CA 61.247 61.247 60.884 0.363 RESID 71 (W): CB 27.683 27.683 27.434 0.249 RESID 71 (W): H 7.039 7.039 7.339 -0.300 RESID 72 (P): C 179.767 179.767 177.300 2.467 RESID 72 (P): CA 65.943 65.943 64.658 1.285 RESID 72 (P): CB 29.987 29.987 31.538 -1.551 RESID 74 (L): HA 3.888 3.888 3.722 0.166 RESID 74 (L): CA 53.960 53.960 58.215 -4.255 RESID 74 (L): CB 42.570 42.570 40.761 1.809 RESID 74 (L): H 7.243 7.243 7.645 -0.402 RESID 75 (Q): N 112.641 112.641 115.406 -2.765 RESID 75 (Q): HA 3.960 3.960 3.887 0.073 RESID 75 (Q): C 177.566 177.566 176.923 0.643 RESID 75 (Q): CA 62.216 62.216 58.436 3.780 RESID 75 (Q): H 7.778 7.778 8.633 -0.855 RESID 76 (N): N 122.906 122.906 118.215 4.691 RESID 76 (N): HA 4.476 4.476 4.632 -0.156 RESID 76 (N): C 179.848 179.848 177.068 2.780 RESID 76 (N): CA 58.720 58.720 55.285 3.435 RESID 76 (N): CB 36.814 36.814 39.432 -2.618 RESID 76 (N): H 7.840 7.840 7.550 0.290 RESID 77 (D): N 122.220 122.220 121.083 1.137 RESID 77 (D): HA 4.456 4.456 4.356 0.100 RESID 77 (D): C 178.326 178.326 178.707 -0.381 RESID 77 (D): CA 58.238 58.238 57.383 0.855 RESID 77 (D): CB 41.976 41.976 41.013 0.963 RESID 77 (D): H 8.751 8.751 8.255 0.496 RESID 78 (L): N 117.943 117.943 120.283 -2.340 RESID 78 (L): HA 4.011 4.011 4.078 -0.067 RESID 78 (L): C 178.037 178.037 178.219 -0.182 RESID 78 (L): CA 58.337 58.337 57.611 0.726 RESID 78 (L): CB 43.220 43.220 41.887 1.333 RESID 78 (L): H 8.679 8.679 7.870 0.808 RESID 79 (R): N 115.864 115.864 119.822 -3.958 RESID 79 (R): HA 3.986 3.986 4.041 -0.055 RESID 79 (R): C 179.640 179.640 178.695 0.945 RESID 79 (R): CA 59.449 59.449 59.461 -0.012 RESID 79 (R): CB 30.038 30.038 29.923 0.115 RESID 79 (R): H 8.019 8.019 7.726 0.293 RESID 80 (L): N 120.372 120.372 120.452 -0.080 RESID 80 (L): HA 3.921 3.921 4.090 -0.169 RESID 80 (L): C 178.661 178.661 178.842 -0.181 RESID 80 (L): CA 57.886 57.886 58.359 -0.473 RESID 80 (L): CB 42.408 42.408 41.702 0.706 RESID 80 (L): H 7.417 7.417 8.296 -0.879 RESID 81 (R): N 114.977 114.977 118.324 -3.347 RESID 81 (R): HA 3.915 3.915 4.078 -0.163 RESID 81 (R): C 179.411 179.411 178.584 0.827 RESID 81 (R): CA 57.912 57.912 58.031 -0.119 RESID 81 (R): CB 29.374 29.374 29.007 0.367 RESID 81 (R): H 8.397 8.397 7.602 0.795 RESID 82 (A): N 119.805 119.805 122.369 -2.564 RESID 82 (A): HA 4.181 4.181 3.969 0.212 RESID 82 (A): C 179.414 179.414 180.121 -0.707 RESID 82 (A): CA 55.488 55.488 55.040 0.448 RESID 82 (A): CB 18.698 18.698 17.756 0.942 RESID 82 (A): H 9.140 9.140 8.401 0.739 RESID 83 (S): N 114.702 114.702 115.943 -1.241 RESID 83 (S): HA 4.253 4.253 4.119 0.134 RESID 83 (S): C 179.787 179.787 176.342 3.445 RESID 83 (S): CA 61.927 61.927 62.513 -0.586 RESID 83 (S): CB 62.704 62.704 63.164 -0.460 RESID 83 (S): H 7.751 7.751 8.150 -0.399 RESID 84 (Y): N 113.337 113.337 123.092 -9.755 RESID 84 (Y): HA 3.286 3.286 4.429 -1.143 RESID 84 (Y): C 175.253 175.253 177.443 -2.190 RESID 84 (Y): CA 59.142 59.142 61.760 -2.618 RESID 84 (Y): CB 42.023 42.023 38.723 3.300 RESID 84 (Y): H 7.045 7.045 7.860 -0.815 RESID 85 (L): N 121.592 121.592 120.617 0.975 RESID 85 (L): HA 3.793 3.793 4.182 -0.389 RESID 85 (L): C 177.337 177.337 178.527 -1.190 RESID 85 (L): CA 59.137 59.137 58.262 0.875 RESID 85 (L): CB 41.724 41.724 41.706 0.018 RESID 85 (L): H 7.817 7.817 8.628 -0.811 RESID 86 (R): N 115.275 115.275 119.773 -4.498 RESID 86 (R): HA 3.836 3.836 3.882 -0.046 RESID 86 (R): C 178.060 178.060 178.558 -0.498 RESID 86 (R): CA 60.211 60.211 58.709 1.502 RESID 86 (R): CB 30.005 30.005 29.339 0.666 RESID 86 (R): H 8.091 8.091 8.390 -0.299 RESID 87 (Y): N 115.945 115.945 118.246 -2.301 RESID 87 (Y): HA 4.340 4.340 4.185 0.155 RESID 87 (Y): C 177.599 177.599 178.359 -0.760 RESID 87 (Y): CA 56.443 56.443 60.806 -4.363 RESID 87 (Y): CB 38.864 38.864 37.641 1.223 RESID 87 (Y): H 8.164 8.164 7.810 0.354 RESID 88 (D): N 120.649 120.649 119.902 0.747 RESID 88 (D): HA 4.440 4.440 4.398 0.042 RESID 88 (D): C 178.265 178.265 178.707 -0.442 RESID 88 (D): CA 57.924 57.924 56.941 0.983 RESID 88 (D): CB 42.144 42.144 41.118 1.026 RESID 88 (D): H 8.021 8.021 8.140 -0.119 RESID 89 (L): N 118.115 118.115 120.232 -2.117 RESID 89 (L): HA 4.003 4.003 4.035 -0.032 RESID 89 (L): C 178.075 178.075 178.608 -0.533 RESID 89 (L): CA 58.794 58.794 57.605 1.189 RESID 89 (L): CB 42.181 42.181 41.241 0.940 RESID 89 (L): H 8.665 8.665 8.637 0.028 RESID 90 (K): N 115.802 115.802 118.893 -3.091 RESID 90 (K): HA 3.980 3.980 3.970 0.010 RESID 90 (K): C 179.669 179.669 178.720 0.949 RESID 90 (K): CA 60.118 60.118 59.209 0.909 RESID 90 (K): CB 31.763 31.763 31.947 -0.184 RESID 90 (K): H 8.002 8.002 8.211 -0.209 RESID 91 (T): N 117.273 117.273 115.680 1.593 RESID 91 (T): HA 3.838 3.838 4.186 -0.348 RESID 91 (T): C 179.536 179.536 176.803 2.733 RESID 91 (T): CA 66.719 66.719 66.060 0.659 RESID 91 (T): CB 68.426 68.426 68.763 -0.337 RESID 91 (T): H 7.365 7.365 7.577 -0.212 RESID 92 (V): N 118.866 118.866 122.902 -4.036 RESID 92 (V): HA 3.419 3.419 3.752 -0.333 RESID 92 (V): C 178.807 178.807 178.511 0.296 RESID 92 (V): CA 67.210 67.210 66.497 0.713 RESID 92 (V): CB 32.308 32.308 31.383 0.925 RESID 92 (V): H 7.964 7.964 7.835 0.129 RESID 93 (I): N 118.869 118.869 114.996 3.873 RESID 93 (I): HA 3.378 3.378 3.730 -0.352 RESID 93 (I): C 178.037 178.037 176.805 1.232 RESID 93 (I): CA 66.531 66.531 64.168 2.363 RESID 93 (I): CB 38.361 38.361 36.942 1.419 RESID 93 (I): H 8.976 8.976 8.108 0.868 RESID 94 (S): N 112.225 112.225 116.371 -4.146 RESID 94 (S): HA 4.195 4.195 4.287 -0.092 RESID 94 (S): C 174.264 174.264 175.542 -1.278 RESID 94 (S): CA 61.516 61.516 60.509 1.007 RESID 94 (S): CB 62.949 62.949 62.931 0.018 RESID 94 (S): H 7.757 7.757 7.769 -0.012 RESID 95 (A): N 121.015 121.015 123.993 -2.978 RESID 95 (A): HA 4.556 4.556 4.094 0.462 RESID 95 (A): C 177.789 177.789 177.597 0.192 RESID 95 (A): CA 51.612 51.612 54.005 -2.393 RESID 95 (A): CB 19.864 19.864 19.077 0.787 RESID 95 (A): H 7.159 7.159 7.830 -0.671 RESID 96 (K): N 120.570 120.570 117.908 2.662 RESID 96 (K): HA 3.883 3.883 4.719 -0.836 RESID 96 (K): C 174.077 174.077 173.960 0.117 RESID 96 (K): CA 53.400 53.400 52.490 0.910 RESID 96 (K): CB 32.224 32.224 33.106 -0.882 RESID 96 (K): H 7.439 7.439 7.674 -0.235 RESID 97 (P): HA 4.548 4.548 4.584 -0.036 RESID 97 (P): C 177.275 177.275 176.651 0.624 RESID 97 (P): CA 62.529 62.529 63.118 -0.589 RESID 97 (P): CB 32.498 32.498 31.980 0.518 RESID 98 (K): N 120.567 120.567 120.499 0.068 RESID 98 (K): HA 3.842 3.842 4.441 -0.599 RESID 98 (K): C 178.098 178.098 177.561 0.537 RESID 98 (K): CA 60.907 60.907 56.027 4.880 RESID 98 (K): CB 32.911 32.911 32.647 0.265 RESID 98 (K): H 8.627 8.627 7.552 1.075 RESID 99 (D): N 117.836 117.836 121.015 -3.179 RESID 99 (D): HA 4.491 4.491 4.460 0.031 RESID 99 (D): C 178.051 178.051 178.362 -0.311 RESID 99 (D): CA 57.211 57.211 57.196 0.015 RESID 99 (D): CB 39.740 39.740 40.681 -0.940 RESID 99 (D): H 8.946 8.946 8.463 0.483 RESID 100 (E): N 120.622 120.622 119.221 1.401 RESID 100 (E): HA 4.331 4.331 4.108 0.223 RESID 100 (E): C 178.194 178.194 178.793 -0.599 RESID 100 (E): CA 57.991 57.991 59.644 -1.653 RESID 100 (E): CB 31.097 31.097 28.983 2.115 RESID 100 (E): H 7.844 7.844 8.851 -1.007 RESID 101 (K): N 120.722 120.722 119.607 1.115 RESID 101 (K): HA 3.845 3.845 3.950 -0.105 RESID 101 (K): C 178.250 178.250 178.423 -0.173 RESID 101 (K): CA 60.617 60.617 59.666 0.951 RESID 101 (K): CB 32.857 32.857 32.051 0.806 RESID 101 (K): H 8.340 8.340 7.522 0.818 RESID 102 (K): N 117.984 117.984 120.707 -2.723 RESID 102 (K): HA 4.118 4.118 4.039 0.079 RESID 102 (K): C 179.027 179.027 179.017 0.010 RESID 102 (K): CA 59.678 59.678 59.339 0.339 RESID 102 (K): CB 32.471 32.471 31.755 0.716 RESID 102 (K): H 7.837 7.837 7.699 0.138 RESID 103 (S): N 113.241 113.241 115.815 -2.574 RESID 103 (S): HA 4.307 4.307 4.214 0.093 RESID 103 (S): C 177.670 177.670 176.925 0.745 RESID 103 (S): CA 61.695 61.695 61.580 0.115 RESID 103 (S): CB 62.531 62.531 62.864 -0.333 RESID 103 (S): H 7.995 7.995 8.288 -0.293 RESID 104 (L): N 121.281 121.281 121.952 -0.671 RESID 104 (L): HA 4.242 4.242 3.916 0.326 RESID 104 (L): C 179.883 179.883 179.026 0.857 RESID 104 (L): CA 57.958 57.958 58.129 -0.171 RESID 104 (L): CB 41.934 41.934 41.784 0.150 RESID 104 (L): H 8.066 8.066 8.555 -0.489 RESID 105 (Q): N 122.396 122.396 118.918 3.478 RESID 105 (Q): HA 4.069 4.069 3.915 0.154 RESID 105 (Q): C 178.833 178.833 178.651 0.182 RESID 105 (Q): CA 59.586 59.586 59.484 0.101 RESID 105 (Q): CB 28.160 28.160 28.497 -0.337 RESID 105 (Q): H 8.965 8.965 8.536 0.429 RESID 106 (E): N 120.590 120.590 120.895 -0.305 RESID 106 (E): HA 4.138 4.138 4.145 -0.007 RESID 106 (E): C 179.631 179.631 179.304 0.327 RESID 106 (E): CA 59.582 59.582 59.199 0.383 RESID 106 (E): CB 29.476 29.476 29.759 -0.283 RESID 106 (E): H 8.199 8.199 8.025 0.174 RESID 107 (L): N 119.888 119.888 120.481 -0.593 RESID 107 (L): HA 4.150 4.150 4.065 0.085 RESID 107 (L): C 179.661 179.661 179.030 0.631 RESID 107 (L): CA 57.706 57.706 58.143 -0.437 RESID 107 (L): CB 42.464 42.464 41.736 0.728 RESID 107 (L): H 7.953 7.953 8.224 -0.271 RESID 108 (T): N 115.260 115.260 115.884 -0.624 RESID 108 (T): HA 4.299 4.299 4.033 0.266 RESID 108 (T): C 176.166 176.166 177.028 -0.862 RESID 108 (T): CA 67.673 67.673 67.213 0.460 RESID 108 (T): CB 67.465 67.465 68.403 -0.938 RESID 108 (T): H 8.645 8.645 8.382 0.263 RESID 109 (S): N 118.325 118.325 117.195 1.130 RESID 109 (S): HA 4.151 4.151 4.201 -0.050 RESID 109 (S): C 177.444 177.444 176.569 0.875 RESID 109 (S): CA 61.720 61.720 61.374 0.346 RESID 109 (S): CB 62.277 62.277 63.015 -0.738 RESID 109 (S): H 8.285 8.285 8.384 -0.099 RESID 110 (K): N 122.423 122.423 123.206 -0.783 RESID 110 (K): HA 4.128 4.128 4.091 0.037 RESID 110 (K): C 178.884 178.884 178.757 0.127 RESID 110 (K): CA 59.819 59.819 59.229 0.590 RESID 110 (K): CB 32.401 32.401 32.513 -0.112 RESID 110 (K): H 7.582 7.582 8.025 -0.443 RESID 111 (L): N 120.270 120.270 120.540 -0.270 RESID 111 (L): HA 4.086 4.086 4.113 -0.027 RESID 111 (L): C 177.917 177.917 178.872 -0.955 RESID 111 (L): CA 57.832 57.832 58.000 -0.168 RESID 111 (L): CB 41.085 41.085 42.265 -1.180 RESID 111 (L): H 7.947 7.947 8.310 -0.363 RESID 112 (F): N 116.713 116.713 117.075 -0.362 RESID 112 (F): HA 4.296 4.296 4.285 0.011 RESID 112 (F): C 177.965 177.965 177.994 -0.029 RESID 112 (F): CA 62.640 62.640 60.834 1.806 RESID 112 (F): CB 37.213 37.213 38.363 -1.150 RESID 112 (F): H 8.697 8.697 8.310 0.387 RESID 113 (S): N 116.862 116.862 116.285 0.577 RESID 113 (S): HA 4.470 4.470 4.122 0.348 RESID 113 (S): C 176.759 176.759 176.752 0.007 RESID 113 (S): CA 62.121 62.121 61.722 0.398 RESID 113 (S): CB 62.139 62.139 62.734 -0.596 RESID 113 (S): H 8.110 8.110 8.457 -0.347 RESID 114 (S): N 119.109 119.109 118.463 0.646 RESID 114 (S): HA 4.295 4.295 4.172 0.123 RESID 114 (S): C 176.318 176.318 176.513 -0.195 RESID 114 (S): CA 62.939 62.939 62.505 0.434 RESID 114 (S): CB 63.178 63.178 63.095 0.083 RESID 114 (S): H 8.165 8.165 7.873 0.292 RESID 115 (I): N 123.838 123.838 123.279 0.559 RESID 115 (I): HA 3.641 3.641 3.671 -0.030 RESID 115 (I): C 179.528 179.528 177.448 2.080 RESID 115 (I): CA 66.148 66.148 65.591 0.557 RESID 115 (I): CB 37.727 37.727 37.869 -0.142 RESID 115 (I): H 8.135 8.135 7.750 0.385 RESID 116 (D): N 120.581 120.581 119.818 0.763 RESID 116 (D): HA 4.439 4.439 4.375 0.064 RESID 116 (D): C 179.669 179.669 178.950 0.719 RESID 116 (D): CA 57.699 57.699 57.649 0.050 RESID 116 (D): CB 39.584 39.584 40.890 -1.306 RESID 116 (D): H 8.131 8.131 8.226 -0.095 RESID 117 (N): N 119.439 119.439 119.217 0.222 RESID 117 (N): HA 4.320 4.320 4.361 -0.041 RESID 117 (N): C 177.334 177.334 177.378 -0.044 RESID 117 (N): CA 55.653 55.653 55.396 0.257 RESID 117 (N): CB 36.116 36.116 38.021 -1.905 RESID 117 (N): H 7.953 7.953 8.109 -0.156 RESID 118 (L): N 125.510 125.510 121.573 3.937 RESID 118 (L): HA 4.244 4.244 4.290 -0.046 RESID 118 (L): C 176.811 176.811 178.277 -1.466 RESID 118 (L): CA 57.769 57.769 58.187 -0.417 RESID 118 (L): CB 40.877 40.877 42.030 -1.153 RESID 118 (L): H 8.352 8.352 8.190 0.162 RESID 119 (D): N 120.222 120.222 119.675 0.547 RESID 119 (D): HA 4.125 4.125 4.282 -0.157 RESID 119 (D): C 178.310 178.310 178.123 0.187 RESID 119 (D): CA 57.940 57.940 57.346 0.594 RESID 119 (D): CB 41.848 41.848 40.790 1.058 RESID 119 (D): H 8.579 8.579 8.189 0.390 RESID 120 (H): N 117.587 117.587 119.086 -1.499 RESID 120 (H): HA 4.115 4.115 4.297 -0.182 RESID 120 (H): C 176.573 176.573 177.729 -1.156 RESID 120 (H): CA 60.844 60.844 59.945 0.899 RESID 120 (H): CB 29.010 29.010 29.588 -0.578 RESID 120 (H): H 8.170 8.170 8.107 0.063 RESID 121 (A): N 121.398 121.398 121.468 -0.070 RESID 121 (A): HA 3.994 3.994 4.183 -0.189 RESID 121 (A): C 178.239 178.239 179.235 -0.996 RESID 121 (A): CA 54.800 54.800 55.164 -0.364 RESID 121 (A): CB 17.844 17.844 18.343 -0.499 RESID 121 (A): H 8.168 8.168 8.552 -0.384 RESID 122 (A): N 117.609 117.609 121.593 -3.984 RESID 122 (A): HA 3.871 3.871 4.599 -0.728 RESID 122 (A): C 179.738 179.738 180.462 -0.724 RESID 122 (A): CA 54.459 54.459 55.437 -0.978 RESID 122 (A): CB 19.320 19.320 18.426 0.894 RESID 122 (A): H 7.822 7.822 8.363 -0.541 RESID 123 (K): N 122.148 122.148 119.001 3.147 RESID 123 (K): HA 3.811 3.811 4.115 -0.304 RESID 123 (K): C 178.828 178.828 178.255 0.573 RESID 123 (K): CA 59.565 59.565 58.758 0.807 RESID 123 (K): CB 32.068 32.068 32.658 -0.590 RESID 123 (K): H 8.062 8.062 8.097 -0.035 RESID 124 (I): N 108.686 108.686 118.664 -9.978 RESID 124 (I): HA 4.128 4.128 3.965 0.163 RESID 124 (I): C 174.838 174.838 175.125 -0.287 RESID 124 (I): CA 61.063 61.063 60.529 0.534 RESID 124 (I): CB 37.200 37.200 38.258 -1.058 RESID 124 (I): H 7.457 7.457 7.816 -0.359 RESID 125 (K): N 120.011 120.011 117.938 2.073 RESID 125 (K): HA 4.294 4.294 2.550 1.744 RESID 125 (K): C 174.814 174.814 174.921 -0.107 RESID 125 (K): CA 55.940 55.940 56.984 -1.044 RESID 125 (K): CB 28.903 28.903 29.473 -0.570 RESID 125 (K): H 7.121 7.121 7.312 -0.191 RESID 126 (S): N 111.274 111.274 115.267 -3.993 RESID 126 (S): HA 5.103 5.103 4.777 0.326 RESID 126 (S): C 173.482 173.482 173.727 -0.245 RESID 126 (S): CA 53.133 53.133 55.888 -2.755 RESID 126 (S): CB 63.518 63.518 64.021 -0.503 RESID 126 (S): H 7.274 7.274 7.785 -0.511 RESID 127 (P): HA 4.480 4.480 4.556 -0.076 RESID 127 (P): C 179.083 179.083 178.307 0.776 RESID 127 (P): CA 65.872 65.872 65.295 0.577 RESID 127 (P): CB 32.537 32.537 32.011 0.526 RESID 128 (T): N 109.654 109.654 113.833 -4.179 RESID 128 (T): HA 4.145 4.145 4.206 -0.061 RESID 128 (T): C 178.503 178.503 176.509 1.994 RESID 128 (T): CA 65.146 65.146 66.553 -1.407 RESID 128 (T): CB 67.844 67.844 68.171 -0.327 RESID 128 (T): H 7.833 7.833 8.521 -0.688 RESID 129 (E): N 122.672 122.672 120.971 1.701 RESID 129 (E): HA 4.096 4.096 4.045 0.051 RESID 129 (E): C 178.122 178.122 178.261 -0.139 RESID 129 (E): CA 58.732 58.732 58.591 0.141 RESID 129 (E): CB 30.403 30.403 28.769 1.634 RESID 129 (E): H 8.077 8.077 7.843 0.234 RESID 130 (A): N 122.154 122.154 123.650 -1.496 RESID 130 (A): HA 4.060 4.060 4.312 -0.252 RESID 130 (A): C 179.145 179.145 179.808 -0.663 RESID 130 (A): CA 55.514 55.514 55.654 -0.140 RESID 130 (A): CB 18.188 18.188 18.514 -0.326 RESID 130 (A): H 8.733 8.733 8.279 0.454 RESID 131 (E): N 117.714 117.714 118.449 -0.735 RESID 131 (E): HA 4.073 4.073 4.072 0.001 RESID 131 (E): C 179.714 179.714 178.973 0.741 RESID 131 (E): CA 60.181 60.181 59.373 0.808 RESID 131 (E): CB 29.454 29.454 29.560 -0.106 RESID 131 (E): H 8.348 8.348 8.519 -0.171 RESID 132 (K): N 120.922 120.922 121.339 -0.417 RESID 132 (K): HA 4.042 4.042 3.994 0.048 RESID 132 (K): C 180.047 180.047 179.256 0.791 RESID 132 (K): CA 59.034 59.034 59.195 -0.161 RESID 132 (K): CB 32.176 32.176 32.054 0.122 RESID 132 (K): H 7.595 7.595 7.837 -0.242 RESID 133 (Y): N 116.687 116.687 117.603 -0.916 RESID 133 (Y): HA 4.475 4.475 4.456 0.019 RESID 133 (Y): C 179.167 179.167 178.533 0.634 RESID 133 (Y): CA 62.581 62.581 58.963 3.618 RESID 133 (Y): CB 36.957 36.957 37.877 -0.920 RESID 133 (Y): H 8.568 8.568 8.196 0.372 RESID 134 (Y): N 126.966 126.966 122.467 4.499 RESID 134 (Y): HA 4.180 4.180 4.233 -0.053 RESID 134 (Y): C 176.382 176.382 177.548 -1.166 RESID 134 (Y): CA 63.329 63.329 61.553 1.776 RESID 134 (Y): CB 38.054 38.054 38.203 -0.149 RESID 134 (Y): H 9.591 9.591 8.698 0.893 RESID 135 (G): N 106.437 106.437 105.982 0.455 RESID 135 (G): C 177.239 177.239 176.058 1.181 RESID 135 (G): CA 47.426 47.426 47.045 0.381 RESID 135 (G): H 8.182 8.182 8.705 -0.523 RESID 136 (Q): N 119.338 119.338 121.078 -1.740 RESID 136 (Q): HA 4.150 4.150 4.051 0.099 RESID 136 (Q): C 177.682 177.682 178.876 -1.194 RESID 136 (Q): CA 59.093 59.093 59.114 -0.021 RESID 136 (Q): CB 28.789 28.789 28.790 -0.001 RESID 136 (Q): H 7.615 7.615 7.900 -0.285 RESID 137 (T): N 118.566 118.566 117.413 1.153 RESID 137 (T): HA 4.131 4.131 3.990 0.141 RESID 137 (T): C 177.307 177.307 176.318 0.989 RESID 137 (T): CA 68.317 68.317 66.894 1.423 RESID 137 (T): CB 67.191 67.191 68.425 -1.234 RESID 137 (T): H 8.053 8.053 8.212 -0.159 RESID 138 (V): N 121.457 121.457 122.153 -0.696 RESID 138 (V): HA 3.191 3.191 3.352 -0.161 RESID 138 (V): C 177.718 177.718 177.689 0.029 RESID 138 (V): CA 67.231 67.231 67.246 -0.015 RESID 138 (V): CB 31.430 31.430 31.051 0.379 RESID 138 (V): H 8.324 8.324 8.459 -0.135 RESID 139 (S): N 113.316 113.316 114.714 -1.398 RESID 139 (S): HA 4.189 4.189 4.098 0.091 RESID 139 (S): C 177.385 177.385 176.871 0.514 RESID 139 (S): CA 61.748 61.748 61.984 -0.236 RESID 139 (S): CB 62.475 62.475 62.771 -0.296 RESID 139 (S): H 7.481 7.481 8.083 -0.602 RESID 140 (N): N 119.386 119.386 120.904 -1.518 RESID 140 (N): HA 4.546 4.546 4.829 -0.283 RESID 140 (N): C 178.003 178.003 178.137 -0.134 RESID 140 (N): CA 55.941 55.941 56.085 -0.144 RESID 140 (N): CB 38.909 38.909 38.637 0.272 RESID 140 (N): H 8.467 8.467 8.091 0.376 RESID 141 (I): N 123.371 123.371 120.672 2.699 RESID 141 (I): HA 3.549 3.549 3.547 0.002 RESID 141 (I): C 177.242 177.242 177.556 -0.314 RESID 141 (I): CA 65.195 65.195 65.633 -0.438 RESID 141 (I): CB 36.316 36.316 37.830 -1.514 RESID 141 (I): H 9.189 9.189 8.462 0.727 RESID 142 (N): N 119.151 119.151 117.973 1.178 RESID 142 (N): HA 4.445 4.445 4.370 0.075 RESID 142 (N): C 178.762 178.762 177.469 1.293 RESID 142 (N): CA 56.454 56.454 56.519 -0.065 RESID 142 (N): CB 37.264 37.264 38.291 -1.028 RESID 142 (N): H 8.288 8.288 7.980 0.308 RESID 143 (E): N 119.853 119.853 120.026 -0.173 RESID 143 (E): HA 4.145 4.145 4.013 0.132 RESID 143 (E): C 179.037 179.037 179.337 -0.300 RESID 143 (E): CA 59.643 59.643 59.299 0.344 RESID 143 (E): CB 29.635 29.635 29.791 -0.156 RESID 143 (E): H 7.800 7.800 7.878 -0.078 RESID 144 (V): N 119.901 119.901 120.036 -0.135 RESID 144 (V): HA 3.491 3.491 3.708 -0.217 RESID 144 (V): C 177.908 177.908 177.915 -0.007 RESID 144 (V): CA 66.941 66.941 65.967 0.974 RESID 144 (V): CB 31.571 31.571 31.824 -0.253 RESID 144 (V): H 7.919 7.919 7.981 -0.062 RESID 145 (L): N 118.426 118.426 120.265 -1.839 RESID 145 (L): HA 3.916 3.916 3.960 -0.044 RESID 145 (L): C 180.097 180.097 179.238 0.859 RESID 145 (L): CA 58.156 58.156 57.612 0.544 RESID 145 (L): CB 40.967 40.967 41.658 -0.691 RESID 145 (L): H 8.982 8.982 8.134 0.848 RESID 146 (A): N 119.677 119.677 120.381 -0.704 RESID 146 (A): HA 4.194 4.194 4.028 0.166 RESID 146 (A): C 179.476 179.476 178.588 0.888 RESID 146 (A): CA 54.735 54.735 54.668 0.067 RESID 146 (A): CB 17.929 17.929 18.439 -0.510 RESID 146 (A): H 7.513 7.513 7.829 -0.316 RESID 147 (K): N 116.071 116.071 115.577 0.494 RESID 147 (K): HA 4.381 4.381 4.253 0.128 RESID 147 (K): C 177.596 177.596 176.939 0.657 RESID 147 (K): CA 55.357 55.357 57.137 -1.780 RESID 147 (K): CB 32.716 32.716 32.645 0.071 RESID 147 (K): H 7.600 7.600 7.565 0.035 RESID 148 (L): N 119.200 119.200 118.266 0.934 RESID 148 (L): HA 4.197 4.197 4.477 -0.280 RESID 148 (L): C 177.001 177.001 177.398 -0.397 RESID 148 (L): CA 55.952 55.952 53.776 2.176 RESID 148 (L): CB 42.332 42.332 42.322 0.010 RESID 148 (L): H 7.664 7.664 7.422 0.242 N HA C CA CB H RESID 3 (R): 5.784 -0.320 0.175 0.836 2.190 0.891 RESID 4 (P): ----- -0.082 1.250 0.038 1.332 ----- RESID 5 (I): 1.374 -0.240 2.031 0.858 -2.566 0.411 RESID 6 (V): -1.391 -0.072 -0.597 -0.844 0.199 -0.374 RESID 7 (V): 6.955 -0.315 -0.265 -1.213 -0.973 0.193 RESID 8 (G): 6.090 ----- -0.844 -0.903 ----- 0.669 RESID 9 (P): ----- ----- -1.150 -0.719 -0.502 ----- RESID 10 (P): ----- ----- -1.415 -0.453 -0.775 ----- RESID 11 (P): ----- ----- -1.343 -0.173 -0.447 ----- RESID 12 (P): ----- -0.026 0.516 -0.596 -0.087 ----- RESID 13 (L): 0.902 -0.108 -0.410 1.321 -0.383 1.083 RESID 14 (S): 0.308 0.130 -0.192 -0.996 0.310 -0.258 RESID 15 (G): 1.785 ----- 1.262 0.840 ----- 0.732 RESID 16 (G): 2.107 ----- 0.476 0.082 ----- -0.099 RESID 17 (L): 2.886 -0.254 -0.323 0.110 -0.268 -0.073 RESID 18 (P): ----- -0.294 -0.063 -0.239 0.482 ----- RESID 19 (G): 3.459 ----- -0.048 -0.329 ----- 0.113 RESID 20 (T): 0.590 -0.162 0.225 0.100 0.751 0.226 RESID 21 (E): 3.418 -0.156 0.124 0.177 -1.254 0.888 RESID 22 (N): 2.675 -0.211 1.547 0.883 -2.464 0.649 RESID 23 (S): 2.445 -0.189 1.207 0.515 1.134 -0.184 RESID 24 (D): 2.951 -0.197 2.349 1.251 -1.916 0.948 RESID 25 (Q): 2.014 -0.255 0.503 1.178 0.339 -0.432 RESID 26 (A): -1.133 -0.012 2.157 0.734 0.734 -0.804 RESID 27 (R): -0.477 0.002 -1.216 0.292 -0.900 0.290 RESID 28 (D): -3.005 0.166 -0.605 -2.322 0.492 -0.545 RESID 29 (G): 3.874 ----- 0.233 0.846 ----- 0.478 RESID 30 (T): -3.783 0.054 -0.151 -1.244 0.326 0.694 RESID 31 (L): 2.904 0.545 0.626 -1.170 1.585 -0.252 RESID 32 (P): ----- 0.082 -0.974 1.228 -0.766 ----- RESID 33 (Y): 0.577 0.039 0.847 -0.521 1.566 -0.591 RESID 34 (T): 2.495 -0.098 2.006 0.547 0.651 0.127 RESID 35 (K): -5.629 -0.261 ----- -0.003 -0.467 -0.238 RESID 36 (D): ----- 0.100 1.311 2.160 2.552 -0.694 RESID 37 (R): -0.558 -0.106 0.762 1.309 0.666 1.672 RESID 38 (F): 3.241 -0.209 2.111 2.935 1.341 0.241 RESID 39 (Y): 1.729 -0.122 2.578 -0.962 2.048 0.393 RESID 40 (L): -0.730 -0.150 ----- 1.219 -2.315 0.796 RESID 41 (Q): ----- ----- 0.134 0.912 -1.544 ----- RESID 42 (P): ----- 0.116 0.427 0.621 -0.259 ----- RESID 43 (L): 5.812 -0.209 -0.965 -0.151 3.642 0.245 RESID 44 (P): ----- ----- -1.383 -0.028 -0.428 ----- RESID 45 (P): ----- -0.320 0.263 1.607 0.612 ----- RESID 46 (T): 2.206 -0.064 0.130 0.404 -0.097 0.403 RESID 47 (E): 1.143 -0.006 0.911 1.099 0.936 0.099 RESID 48 (A): 3.701 -0.128 0.170 0.234 -0.161 1.574 RESID 49 (A): -1.242 -0.099 -0.869 0.182 -0.272 0.115 RESID 50 (Q): -1.726 0.435 0.359 -0.235 -0.435 -0.480 RESID 51 (R): 3.096 -0.218 0.322 1.636 -0.855 0.630 RESID 52 (A): -0.273 -0.101 0.417 -1.070 -1.099 0.130 RESID 53 (K): -0.606 -0.267 1.531 1.194 0.106 -0.251 RESID 54 (V): 0.433 -0.171 1.410 1.295 -0.120 -0.215 RESID 55 (S): 2.192 0.036 -0.425 -0.042 -0.427 0.789 RESID 56 (A): -2.069 -0.230 -0.649 0.619 -0.451 0.847 RESID 57 (S): -0.827 0.132 0.213 0.181 -0.147 0.152 RESID 58 (E): -0.042 0.043 1.783 0.144 3.292 0.200 RESID 59 (I): 2.643 0.014 -0.424 1.189 -1.234 0.717 RESID 60 (L): -2.267 0.017 1.965 0.297 -0.646 -0.194 RESID 61 (N): -1.731 0.196 -0.399 -0.585 -0.184 -0.269 RESID 62 (V): -7.489 0.675 -0.296 -1.196 0.865 0.369 RESID 63 (K): 1.588 -0.396 -1.584 -0.040 -0.011 -0.388 RESID 64 (Q): -3.180 0.112 -0.776 -0.252 -1.102 -0.275 RESID 65 (F): -2.534 0.187 1.390 -1.819 0.857 -1.044 RESID 66 (I): 0.990 0.722 -3.362 1.316 0.649 0.162 RESID 67 (D): -9.486 0.054 0.182 0.429 -0.984 -0.459 RESID 68 (R): -4.153 0.039 -1.272 0.488 0.934 -0.931 RESID 69 (K): 2.633 1.247 -1.232 -0.169 -1.863 0.430 RESID 70 (A): 1.716 0.289 -0.208 -2.042 0.006 0.277 RESID 71 (W): -2.591 -0.037 -1.489 0.363 0.249 -0.300 RESID 72 (P): ----- ----- 2.467 1.285 -1.551 ----- RESID 74 (L): ----- 0.166 ----- -4.255 1.809 -0.402 RESID 75 (Q): -2.765 0.073 0.643 3.780 ----- -0.855 RESID 76 (N): 4.691 -0.156 2.780 3.435 -2.618 0.290 RESID 77 (D): 1.137 0.100 -0.381 0.855 0.963 0.496 RESID 78 (L): -2.340 -0.067 -0.182 0.726 1.333 0.808 RESID 79 (R): -3.958 -0.055 0.945 -0.012 0.115 0.293 RESID 80 (L): -0.080 -0.169 -0.181 -0.473 0.706 -0.879 RESID 81 (R): -3.347 -0.163 0.827 -0.119 0.367 0.795 RESID 82 (A): -2.564 0.212 -0.707 0.448 0.942 0.739 RESID 83 (S): -1.241 0.134 3.445 -0.586 -0.460 -0.399 RESID 84 (Y): -9.755 -1.143 -2.190 -2.618 3.300 -0.815 RESID 85 (L): 0.975 -0.389 -1.190 0.875 0.018 -0.811 RESID 86 (R): -4.498 -0.046 -0.498 1.502 0.666 -0.299 RESID 87 (Y): -2.301 0.155 -0.760 -4.363 1.223 0.354 RESID 88 (D): 0.747 0.042 -0.442 0.983 1.026 -0.119 RESID 89 (L): -2.117 -0.032 -0.533 1.189 0.940 0.028 RESID 90 (K): -3.091 0.010 0.949 0.909 -0.184 -0.209 RESID 91 (T): 1.593 -0.348 2.733 0.659 -0.337 -0.212 RESID 92 (V): -4.036 -0.333 0.296 0.713 0.925 0.129 RESID 93 (I): 3.873 -0.352 1.232 2.363 1.419 0.868 RESID 94 (S): -4.146 -0.092 -1.278 1.007 0.018 -0.012 RESID 95 (A): -2.978 0.462 0.192 -2.393 0.787 -0.671 RESID 96 (K): 2.662 -0.836 0.117 0.910 -0.882 -0.235 RESID 97 (P): ----- -0.036 0.624 -0.589 0.518 ----- RESID 98 (K): 0.068 -0.599 0.537 4.880 0.265 1.075 RESID 99 (D): -3.179 0.031 -0.311 0.015 -0.940 0.483 RESID 100 (E): 1.401 0.223 -0.599 -1.653 2.115 -1.007 RESID 101 (K): 1.115 -0.105 -0.173 0.951 0.806 0.818 RESID 102 (K): -2.723 0.079 0.010 0.339 0.716 0.138 RESID 103 (S): -2.574 0.093 0.745 0.115 -0.333 -0.293 RESID 104 (L): -0.671 0.326 0.857 -0.171 0.150 -0.489 RESID 105 (Q): 3.478 0.154 0.182 0.101 -0.337 0.429 RESID 106 (E): -0.305 -0.007 0.327 0.383 -0.283 0.174 RESID 107 (L): -0.593 0.085 0.631 -0.437 0.728 -0.271 RESID 108 (T): -0.624 0.266 -0.862 0.460 -0.938 0.263 RESID 109 (S): 1.130 -0.050 0.875 0.346 -0.738 -0.099 RESID 110 (K): -0.783 0.037 0.127 0.590 -0.112 -0.443 RESID 111 (L): -0.270 -0.027 -0.955 -0.168 -1.180 -0.363 RESID 112 (F): -0.362 0.011 -0.029 1.806 -1.150 0.387 RESID 113 (S): 0.577 0.348 0.007 0.398 -0.596 -0.347 RESID 114 (S): 0.646 0.123 -0.195 0.434 0.083 0.292 RESID 115 (I): 0.559 -0.030 2.080 0.557 -0.142 0.385 RESID 116 (D): 0.763 0.064 0.719 0.050 -1.306 -0.095 RESID 117 (N): 0.222 -0.041 -0.044 0.257 -1.905 -0.156 RESID 118 (L): 3.937 -0.046 -1.466 -0.417 -1.153 0.162 RESID 119 (D): 0.547 -0.157 0.187 0.594 1.058 0.390 RESID 120 (H): -1.499 -0.182 -1.156 0.899 -0.578 0.063 RESID 121 (A): -0.070 -0.189 -0.996 -0.364 -0.499 -0.384 RESID 122 (A): -3.984 -0.728 -0.724 -0.978 0.894 -0.541 RESID 123 (K): 3.147 -0.304 0.573 0.807 -0.590 -0.035 RESID 124 (I): -9.978 0.163 -0.287 0.534 -1.058 -0.359 RESID 125 (K): 2.073 1.744 -0.107 -1.044 -0.570 -0.191 RESID 126 (S): -3.993 0.326 -0.245 -2.755 -0.503 -0.511 RESID 127 (P): ----- -0.076 0.776 0.577 0.526 ----- RESID 128 (T): -4.179 -0.061 1.994 -1.407 -0.327 -0.688 RESID 129 (E): 1.701 0.051 -0.139 0.141 1.634 0.234 RESID 130 (A): -1.496 -0.252 -0.663 -0.140 -0.326 0.454 RESID 131 (E): -0.735 0.001 0.741 0.808 -0.106 -0.171 RESID 132 (K): -0.417 0.048 0.791 -0.161 0.122 -0.242 RESID 133 (Y): -0.916 0.019 0.634 3.618 -0.920 0.372 RESID 134 (Y): 4.499 -0.053 -1.166 1.776 -0.149 0.893 RESID 135 (G): 0.455 ----- 1.181 0.381 ----- -0.523 RESID 136 (Q): -1.740 0.099 -1.194 -0.021 -0.001 -0.285 RESID 137 (T): 1.153 0.141 0.989 1.423 -1.234 -0.159 RESID 138 (V): -0.696 -0.161 0.029 -0.015 0.379 -0.135 RESID 139 (S): -1.398 0.091 0.514 -0.236 -0.296 -0.602 RESID 140 (N): -1.518 -0.283 -0.134 -0.144 0.272 0.376 RESID 141 (I): 2.699 0.002 -0.314 -0.438 -1.514 0.727 RESID 142 (N): 1.178 0.075 1.293 -0.065 -1.028 0.308 RESID 143 (E): -0.173 0.132 -0.300 0.344 -0.156 -0.078 RESID 144 (V): -0.135 -0.217 -0.007 0.974 -0.253 -0.062 RESID 145 (L): -1.839 -0.044 0.859 0.544 -0.691 0.848 RESID 146 (A): -0.704 0.166 0.888 0.067 -0.510 -0.316 RESID 147 (K): 0.494 0.128 0.657 -1.780 0.071 0.035 RESID 148 (L): 0.934 -0.280 -0.397 2.176 0.010 0.242 DATA CS_STAT_INFO N RMS: 2.970 ppm Count: 130 Average Difference: 0.099 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 146 Average Difference: 0.009 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 143 Average Difference: -0.182 +/- 1.076 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 146 Average Difference: -0.228 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.093 ppm Count: 139 Average Difference: -0.006 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 132 Average Difference: -0.068 +/- 0.530 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 126.659 -0.342 RESID 2 (A): HA 4.294 4.294 4.582 -0.288 RESID 2 (A): C 177.285 177.285 177.408 -0.123 RESID 2 (A): CA 52.361 52.361 51.864 0.498 RESID 2 (A): CB 19.135 19.135 19.749 -0.614 RESID 2 (A): H 8.532 8.532 8.468 0.064 RESID 3 (R): N 122.153 122.153 119.311 2.842 RESID 3 (R): HA 4.549 4.549 4.134 0.415 RESID 3 (R): C 174.172 174.172 173.971 0.201 RESID 3 (R): CA 53.157 53.157 55.469 -2.312 RESID 3 (R): CB 33.689 33.689 29.301 4.388 RESID 3 (R): H 8.365 8.365 8.422 -0.057 RESID 4 (P): HA 4.421 4.421 4.512 -0.091 RESID 4 (P): C 176.611 176.611 176.381 0.230 RESID 4 (P): CA 62.896 62.896 63.093 -0.197 RESID 4 (P): CB 31.678 31.678 30.589 1.089 RESID 5 (I): N 121.708 121.708 119.401 2.307 RESID 5 (I): HA 4.132 4.132 4.321 -0.189 RESID 5 (I): C 176.192 176.192 175.929 0.263 RESID 5 (I): CA 61.082 61.082 61.025 0.057 RESID 5 (I): CB 38.567 38.567 38.438 0.129 RESID 5 (I): H 8.299 8.299 7.928 0.371 RESID 6 (V): N 125.784 125.784 125.352 0.432 RESID 6 (V): HA 4.143 4.143 4.158 -0.015 RESID 6 (V): C 175.804 175.804 175.582 0.222 RESID 6 (V): CA 62.102 62.102 63.419 -1.317 RESID 6 (V): CB 32.651 32.651 32.516 0.135 RESID 6 (V): H 8.276 8.276 8.473 -0.197 RESID 7 (V): N 125.834 125.834 118.508 7.326 RESID 7 (V): HA 4.139 4.139 4.327 -0.188 RESID 7 (V): C 176.092 176.092 175.778 0.314 RESID 7 (V): CA 62.148 62.148 62.552 -0.404 RESID 7 (V): CB 32.425 32.425 33.231 -0.806 RESID 7 (V): H 8.373 8.373 7.744 0.629 RESID 8 (G): N 113.433 113.433 108.816 4.617 RESID 8 (G): C 170.954 170.954 172.426 -1.472 RESID 8 (G): CA 44.175 44.175 44.941 -0.766 RESID 8 (G): H 8.329 8.329 7.938 0.391 RESID 9 (P): C 174.457 174.457 175.119 -0.662 RESID 9 (P): CA 61.279 61.279 61.813 -0.534 RESID 9 (P): CB 30.772 30.772 31.091 -0.319 RESID 10 (P): C 174.298 174.298 175.679 -1.381 RESID 10 (P): CA 61.352 61.352 61.727 -0.375 RESID 10 (P): CB 30.301 30.301 31.194 -0.893 RESID 11 (P): C 174.799 174.799 176.266 -1.467 RESID 11 (P): CA 61.382 61.382 61.343 0.039 RESID 11 (P): CB 30.856 30.856 31.177 -0.321 RESID 12 (P): HA 4.420 4.420 4.414 0.006 RESID 12 (P): C 177.050 177.050 176.003 1.047 RESID 12 (P): CA 62.755 62.755 63.355 -0.600 RESID 12 (P): CB 31.867 31.867 31.876 -0.009 RESID 13 (L): N 122.277 122.277 120.348 1.929 RESID 13 (L): HA 4.318 4.318 4.523 -0.205 RESID 13 (L): C 177.667 177.667 177.742 -0.075 RESID 13 (L): CA 55.337 55.337 53.602 1.735 RESID 13 (L): CB 42.132 42.132 41.943 0.189 RESID 13 (L): H 8.390 8.390 7.443 0.947 RESID 14 (S): N 116.217 116.217 117.843 -1.626 RESID 14 (S): HA 4.429 4.429 4.353 0.076 RESID 14 (S): C 175.007 175.007 175.259 -0.252 RESID 14 (S): CA 58.305 58.305 58.605 -0.300 RESID 14 (S): CB 63.438 63.438 63.518 -0.080 RESID 14 (S): H 8.314 8.314 8.471 -0.157 RESID 15 (G): N 110.768 110.768 109.995 0.773 RESID 15 (G): C 174.457 174.457 174.022 0.435 RESID 15 (G): CA 45.504 45.504 44.973 0.531 RESID 15 (G): H 8.436 8.436 7.803 0.633 RESID 16 (G): N 108.501 108.501 111.345 -2.844 RESID 16 (G): C 173.717 173.717 173.586 0.131 RESID 16 (G): CA 44.746 44.746 44.622 0.124 RESID 16 (G): H 8.237 8.237 8.023 0.214 RESID 17 (L): N 122.717 122.717 121.568 1.149 RESID 17 (L): HA 4.572 4.572 4.179 0.393 RESID 17 (L): C 175.465 175.465 175.121 0.344 RESID 17 (L): CA 53.334 53.334 54.496 -1.162 RESID 17 (L): CB 41.527 41.527 41.998 -0.471 RESID 17 (L): H 8.180 8.180 8.522 -0.342 RESID 18 (P): HA 4.425 4.425 4.551 -0.126 RESID 18 (P): C 177.505 177.505 176.323 1.182 RESID 18 (P): CA 63.535 63.535 63.253 0.282 RESID 18 (P): CB 31.827 31.827 32.327 -0.500 RESID 19 (G): N 109.845 109.845 107.589 2.256 RESID 19 (G): C 174.710 174.710 173.125 1.585 RESID 19 (G): CA 45.378 45.378 44.420 0.958 RESID 19 (G): H 8.614 8.614 7.452 1.162 RESID 20 (T): N 112.697 112.697 114.841 -2.144 RESID 20 (T): HA 4.362 4.362 4.653 -0.291 RESID 20 (T): C 174.913 174.913 174.228 0.685 RESID 20 (T): CA 61.852 61.852 61.024 0.828 RESID 20 (T): CB 69.803 69.803 71.070 -1.268 RESID 20 (T): H 8.011 8.011 9.294 -1.283 RESID 21 (E): N 123.233 123.233 125.930 -2.697 RESID 21 (E): HA 4.282 4.282 4.151 0.131 RESID 21 (E): C 176.296 176.296 177.331 -1.035 RESID 21 (E): CA 56.965 56.965 57.691 -0.726 RESID 21 (E): CB 29.941 29.941 30.409 -0.468 RESID 21 (E): H 8.735 8.735 8.917 -0.182 RESID 22 (N): N 119.605 119.605 121.879 -2.274 RESID 22 (N): HA 4.735 4.735 4.451 0.284 RESID 22 (N): C 175.406 175.406 174.447 0.959 RESID 22 (N): CA 53.283 53.283 54.636 -1.353 RESID 22 (N): CB 38.855 38.855 38.107 0.748 RESID 22 (N): H 8.511 8.511 9.262 -0.751 RESID 23 (S): N 116.810 116.810 113.160 3.650 RESID 23 (S): HA 4.411 4.411 4.616 -0.205 RESID 23 (S): C 174.597 174.597 173.493 1.104 RESID 23 (S): CA 58.700 58.700 59.395 -0.695 RESID 23 (S): CB 63.811 63.811 65.105 -1.294 RESID 23 (S): H 8.335 8.335 7.842 0.493 RESID 24 (D): N 122.299 122.299 120.761 1.538 RESID 24 (D): HA 4.574 4.574 4.925 -0.351 RESID 24 (D): C 176.498 176.498 175.156 1.342 RESID 24 (D): CA 54.905 54.905 53.219 1.686 RESID 24 (D): CB 40.902 40.902 42.157 -1.255 RESID 24 (D): H 8.456 8.456 7.763 0.693 RESID 25 (Q): N 120.032 120.032 117.515 2.517 RESID 25 (Q): HA 4.237 4.237 4.234 0.003 RESID 25 (Q): C 176.011 176.011 176.230 -0.219 RESID 25 (Q): CA 56.173 56.173 56.254 -0.081 RESID 25 (Q): CB 29.127 29.127 28.738 0.389 RESID 25 (Q): H 8.188 8.188 8.560 -0.372 RESID 26 (A): N 124.260 124.260 121.955 2.305 RESID 26 (A): HA 4.266 4.266 4.027 0.239 RESID 26 (A): C 178.001 178.001 177.209 0.792 RESID 26 (A): CA 52.623 52.623 52.952 -0.329 RESID 26 (A): CB 18.752 18.752 17.267 1.486 RESID 26 (A): H 8.242 8.242 8.719 -0.477 RESID 27 (R): N 120.165 120.165 117.169 2.996 RESID 27 (R): HA 4.293 4.293 3.959 0.334 RESID 27 (R): C 176.263 176.263 175.945 0.318 RESID 27 (R): CA 56.166 56.166 57.996 -1.830 RESID 27 (R): CB 30.610 30.610 29.886 0.724 RESID 27 (R): H 8.206 8.206 8.698 -0.492 RESID 28 (D): N 120.786 120.786 118.148 2.638 RESID 28 (D): HA 4.578 4.578 4.379 0.199 RESID 28 (D): C 176.867 176.867 176.003 0.864 RESID 28 (D): CA 54.304 54.304 55.962 -1.658 RESID 28 (D): CB 40.980 40.980 40.450 0.530 RESID 28 (D): H 8.318 8.318 7.732 0.586 RESID 29 (G): N 109.645 109.645 107.023 2.622 RESID 29 (G): C 174.550 174.550 173.517 1.033 RESID 29 (G): CA 45.371 45.371 45.340 0.031 RESID 29 (G): H 8.381 8.381 8.484 -0.103 RESID 30 (T): N 113.478 113.478 113.720 -0.242 RESID 30 (T): HA 4.279 4.279 4.726 -0.447 RESID 30 (T): C 174.550 174.550 173.705 0.845 RESID 30 (T): CA 62.197 62.197 60.645 1.552 RESID 30 (T): CB 69.834 69.834 71.562 -1.728 RESID 30 (T): H 8.118 8.118 7.978 0.140 RESID 31 (L): N 125.438 125.438 122.955 2.483 RESID 31 (L): HA 4.605 4.605 4.645 -0.040 RESID 31 (L): C 175.354 175.354 175.765 -0.411 RESID 31 (L): CA 52.903 52.903 53.145 -0.242 RESID 31 (L): CB 41.753 41.753 42.630 -0.878 RESID 31 (L): H 8.164 8.164 8.360 -0.196 RESID 32 (P): HA 4.355 4.355 4.644 -0.289 RESID 32 (P): C 176.448 176.448 176.988 -0.540 RESID 32 (P): CA 63.183 63.183 62.482 0.701 RESID 32 (P): CB 31.672 31.672 30.428 1.244 RESID 33 (Y): N 119.769 119.769 123.131 -3.362 RESID 33 (Y): HA 4.558 4.558 4.102 0.456 RESID 33 (Y): C 175.914 175.914 175.544 0.370 RESID 33 (Y): CA 57.839 57.839 61.393 -3.554 RESID 33 (Y): CB 38.335 38.335 38.555 -0.220 RESID 33 (Y): H 8.099 8.099 7.869 0.230 RESID 34 (T): N 115.311 115.311 108.275 7.036 RESID 34 (T): HA 4.258 4.258 3.513 0.745 RESID 34 (T): C 174.362 174.362 175.151 -0.789 RESID 34 (T): CA 61.462 61.462 62.241 -0.779 RESID 34 (T): CB 70.050 70.050 68.737 1.313 RESID 34 (T): H 7.839 7.839 8.111 -0.272 RESID 35 (K): N 122.839 122.839 122.249 0.590 RESID 35 (K): HA 4.192 4.192 4.048 0.144 RESID 35 (K): CA 56.453 56.453 59.663 -3.210 RESID 35 (K): CB 32.750 32.750 32.168 0.582 RESID 35 (K): H 8.205 8.205 7.372 0.833 RESID 36 (D): HA 4.455 4.455 4.848 -0.393 RESID 36 (D): C 178.037 178.037 177.780 0.257 RESID 36 (D): CA 57.893 57.893 56.336 1.557 RESID 36 (D): CB 42.373 42.373 40.757 1.616 RESID 36 (D): H 7.999 7.999 8.530 -0.531 RESID 37 (R): N 118.703 118.703 120.508 -1.805 RESID 37 (R): HA 3.801 3.801 4.129 -0.328 RESID 37 (R): C 178.008 178.008 178.336 -0.328 RESID 37 (R): CA 60.013 60.013 57.998 2.015 RESID 37 (R): CB 30.442 30.442 29.408 1.034 RESID 37 (R): H 8.917 8.917 8.008 0.909 RESID 38 (F): N 117.884 117.884 117.672 0.212 RESID 38 (F): HA 4.103 4.103 4.166 -0.063 RESID 38 (F): C 178.384 178.384 175.791 2.593 RESID 38 (F): CA 61.864 61.864 59.876 1.988 RESID 38 (F): CB 39.203 39.203 38.509 0.694 RESID 38 (F): H 7.572 7.572 7.510 0.062 RESID 39 (Y): N 117.866 117.866 115.584 2.282 RESID 39 (Y): HA 4.490 4.490 4.590 -0.100 RESID 39 (Y): C 179.544 179.544 176.789 2.755 RESID 39 (Y): CA 57.673 57.673 59.197 -1.524 RESID 39 (Y): CB 40.834 40.834 39.174 1.660 RESID 39 (Y): H 7.776 7.776 7.619 0.157 RESID 40 (L): N 119.124 119.124 120.322 -1.198 RESID 40 (L): HA 4.078 4.078 4.221 -0.143 RESID 40 (L): CA 58.104 58.104 56.996 1.108 RESID 40 (L): CB 40.334 40.334 42.209 -1.875 RESID 40 (L): H 8.987 8.987 8.276 0.711 RESID 41 (Q): C 173.826 173.826 173.740 0.086 RESID 41 (Q): CA 53.329 53.329 52.858 0.471 RESID 41 (Q): CB 29.121 29.121 30.594 -1.473 RESID 42 (P): HA 4.591 4.591 4.485 0.106 RESID 42 (P): C 176.576 176.576 176.010 0.566 RESID 42 (P): CA 63.414 63.414 62.400 1.014 RESID 42 (P): CB 32.219 32.219 32.920 -0.701 RESID 43 (L): N 123.140 123.140 120.718 2.422 RESID 43 (L): HA 4.950 4.950 4.702 0.248 RESID 43 (L): C 174.668 174.668 175.044 -0.376 RESID 43 (L): CA 51.693 51.693 51.998 -0.305 RESID 43 (L): CB 44.496 44.496 42.383 2.113 RESID 43 (L): H 8.436 8.436 8.293 0.143 RESID 44 (P): C 175.261 175.261 176.074 -0.813 RESID 44 (P): CA 61.348 61.348 61.275 0.073 RESID 44 (P): CB 30.811 30.811 31.464 -0.653 RESID 45 (P): HA 3.991 3.991 4.375 -0.384 RESID 45 (P): C 178.342 178.342 178.233 0.109 RESID 45 (P): CA 66.710 66.710 64.968 1.742 RESID 45 (P): CB 32.245 32.245 31.692 0.553 RESID 46 (T): N 113.415 113.415 112.342 1.073 RESID 46 (T): HA 3.987 3.987 4.110 -0.123 RESID 46 (T): C 176.671 176.671 176.539 0.132 RESID 46 (T): CA 66.476 66.476 65.614 0.862 RESID 46 (T): CB 67.881 67.881 68.284 -0.403 RESID 46 (T): H 8.726 8.726 8.085 0.641 RESID 47 (E): N 122.656 122.656 122.234 0.422 RESID 47 (E): HA 4.151 4.151 4.397 -0.246 RESID 47 (E): C 179.288 179.288 178.323 0.965 RESID 47 (E): CA 59.399 59.399 58.564 0.835 RESID 47 (E): CB 30.240 30.240 29.408 0.832 RESID 47 (E): H 7.788 7.788 7.812 -0.024 RESID 48 (A): N 125.745 125.745 121.894 3.851 RESID 48 (A): HA 3.988 3.988 4.122 -0.134 RESID 48 (A): C 179.169 179.169 178.967 0.202 RESID 48 (A): CA 55.177 55.177 55.082 0.095 RESID 48 (A): CB 18.095 18.095 18.322 -0.227 RESID 48 (A): H 9.216 9.216 7.962 1.254 RESID 49 (A): N 118.860 118.860 120.574 -1.714 RESID 49 (A): HA 3.861 3.861 4.019 -0.158 RESID 49 (A): C 178.795 178.795 179.911 -1.116 RESID 49 (A): CA 55.351 55.351 54.943 0.408 RESID 49 (A): CB 17.829 17.829 18.245 -0.416 RESID 49 (A): H 7.876 7.876 7.588 0.288 RESID 50 (Q): N 114.588 114.588 117.617 -3.029 RESID 50 (Q): HA 4.083 4.083 3.856 0.227 RESID 50 (Q): C 178.779 178.779 178.608 0.171 RESID 50 (Q): CA 58.164 58.164 58.914 -0.750 RESID 50 (Q): CB 27.727 27.727 28.718 -0.991 RESID 50 (Q): H 7.077 7.077 7.710 -0.633 RESID 51 (R): N 122.658 122.658 118.062 4.596 RESID 51 (R): HA 4.130 4.130 4.312 -0.182 RESID 51 (R): C 178.701 178.701 178.361 0.340 RESID 51 (R): CA 60.411 60.411 58.742 1.669 RESID 51 (R): CB 29.239 29.239 29.830 -0.591 RESID 51 (R): H 8.050 8.050 8.510 -0.460 RESID 52 (A): N 122.617 122.617 123.823 -1.206 RESID 52 (A): HA 4.198 4.198 4.181 0.017 RESID 52 (A): C 179.455 179.455 179.479 -0.024 RESID 52 (A): CA 54.248 54.248 55.157 -0.909 RESID 52 (A): CB 17.359 17.359 18.323 -0.964 RESID 52 (A): H 8.776 8.776 8.614 0.162 RESID 53 (K): N 115.660 115.660 117.980 -2.320 RESID 53 (K): HA 3.809 3.809 3.993 -0.184 RESID 53 (K): C 179.741 179.741 178.665 1.076 RESID 53 (K): CA 60.418 60.418 59.767 0.651 RESID 53 (K): CB 32.119 32.119 32.276 -0.157 RESID 53 (K): H 7.559 7.559 7.646 -0.087 RESID 54 (V): N 121.965 121.965 120.313 1.652 RESID 54 (V): HA 3.742 3.742 3.758 -0.016 RESID 54 (V): C 179.383 179.383 177.985 1.398 RESID 54 (V): CA 66.732 66.732 66.224 0.508 RESID 54 (V): CB 31.122 31.122 31.215 -0.093 RESID 54 (V): H 7.532 7.532 7.474 0.058 RESID 55 (S): N 118.423 118.423 115.930 2.493 RESID 55 (S): HA 4.189 4.189 4.444 -0.255 RESID 55 (S): C 176.311 176.311 176.888 -0.577 RESID 55 (S): CA 62.031 62.031 61.391 0.640 RESID 55 (S): CB 62.481 62.481 63.210 -0.729 RESID 55 (S): H 8.796 8.796 8.558 0.238 RESID 56 (A): N 121.540 121.540 122.668 -1.128 RESID 56 (A): HA 3.988 3.988 4.212 -0.224 RESID 56 (A): C 178.860 178.860 179.215 -0.355 RESID 56 (A): CA 55.387 55.387 54.784 0.603 RESID 56 (A): CB 17.976 17.976 18.464 -0.488 RESID 56 (A): H 8.946 8.946 8.321 0.625 RESID 57 (S): N 113.374 113.374 114.159 -0.785 RESID 57 (S): HA 4.383 4.383 4.219 0.164 RESID 57 (S): C 177.322 177.322 176.498 0.824 RESID 57 (S): CA 62.036 62.036 61.810 0.226 RESID 57 (S): CB 62.812 62.812 63.023 -0.210 RESID 57 (S): H 7.914 7.914 7.661 0.253 RESID 58 (E): N 121.798 121.798 121.565 0.233 RESID 58 (E): HA 4.157 4.157 4.122 0.035 RESID 58 (E): C 180.669 180.669 178.879 1.790 RESID 58 (E): CA 59.268 59.268 59.328 -0.060 RESID 58 (E): CB 32.639 32.639 29.676 2.963 RESID 58 (E): H 8.141 8.141 7.679 0.462 RESID 59 (I): N 122.257 122.257 119.090 3.167 RESID 59 (I): HA 3.788 3.788 3.849 -0.061 RESID 59 (I): C 177.566 177.566 177.924 -0.358 RESID 59 (I): CA 65.564 65.564 64.466 1.098 RESID 59 (I): CB 36.539 36.539 37.618 -1.079 RESID 59 (I): H 8.048 8.048 7.304 0.744 RESID 60 (L): N 117.387 117.387 118.950 -1.563 RESID 60 (L): HA 4.182 4.182 4.106 0.076 RESID 60 (L): C 180.571 180.571 178.239 2.332 RESID 60 (L): CA 57.879 57.879 57.507 0.373 RESID 60 (L): CB 40.654 40.654 41.237 -0.583 RESID 60 (L): H 7.680 7.680 7.566 0.114 RESID 61 (N): N 115.815 115.815 117.930 -2.115 RESID 61 (N): HA 4.878 4.878 4.604 0.274 RESID 61 (N): C 176.499 176.499 176.951 -0.452 RESID 61 (N): CA 54.041 54.041 55.337 -1.296 RESID 61 (N): CB 38.248 38.248 38.821 -0.572 RESID 61 (N): H 7.649 7.649 7.892 -0.243 RESID 62 (V): N 113.212 113.212 116.068 -2.856 RESID 62 (V): HA 4.478 4.478 4.010 0.468 RESID 62 (V): C 177.001 177.001 177.316 -0.315 RESID 62 (V): CA 63.379 63.379 64.496 -1.117 RESID 62 (V): CB 31.839 31.839 31.421 0.418 RESID 62 (V): H 8.077 8.077 7.664 0.413 RESID 63 (K): N 122.802 122.802 121.309 1.493 RESID 63 (K): HA 3.284 3.284 3.648 -0.364 RESID 63 (K): C 177.215 177.215 178.765 -1.550 RESID 63 (K): CA 58.637 58.637 58.535 0.102 RESID 63 (K): CB 31.376 31.376 31.427 -0.051 RESID 63 (K): H 7.065 7.065 7.650 -0.585 RESID 64 (Q): N 115.109 115.109 118.183 -3.074 RESID 64 (Q): HA 4.067 4.067 4.072 -0.005 RESID 64 (Q): C 177.275 177.275 178.261 -0.986 RESID 64 (Q): CA 58.142 58.142 58.272 -0.130 RESID 64 (Q): CB 27.096 27.096 28.332 -1.236 RESID 64 (Q): H 7.633 7.633 7.468 0.165 RESID 65 (F): N 117.172 117.172 117.270 -0.098 RESID 65 (F): HA 4.327 4.327 4.342 -0.015 RESID 65 (F): C 177.929 177.929 176.843 1.086 RESID 65 (F): CA 58.959 58.959 60.348 -1.389 RESID 65 (F): CB 39.117 39.117 38.340 0.777 RESID 65 (F): H 7.171 7.171 7.905 -0.734 RESID 66 (I): N 120.163 120.163 120.708 -0.545 RESID 66 (I): HA 3.263 3.263 3.682 -0.419 RESID 66 (I): C 174.811 174.811 177.766 -2.955 RESID 66 (I): CA 65.540 65.540 64.167 1.373 RESID 66 (I): CB 37.624 37.624 36.844 0.780 RESID 66 (I): H 7.381 7.381 7.786 -0.405 RESID 67 (D): N 112.431 112.431 118.354 -5.923 RESID 67 (D): HA 4.223 4.223 4.339 -0.116 RESID 67 (D): C 177.672 177.672 178.045 -0.373 RESID 67 (D): CA 57.242 57.242 56.246 0.996 RESID 67 (D): CB 39.807 39.807 40.432 -0.625 RESID 67 (D): H 7.014 7.014 7.728 -0.714 RESID 68 (R): N 113.824 113.824 118.327 -4.503 RESID 68 (R): HA 4.257 4.257 4.270 -0.013 RESID 68 (R): C 174.692 174.692 175.374 -0.682 RESID 68 (R): CA 55.374 55.374 55.338 0.036 RESID 68 (R): CB 31.191 31.191 30.250 0.941 RESID 68 (R): H 6.901 6.901 7.425 -0.524 RESID 69 (K): N 118.878 118.878 115.379 3.499 RESID 69 (K): HA 4.238 4.238 3.093 1.145 RESID 69 (K): C 174.137 174.137 174.979 -0.842 RESID 69 (K): CA 56.617 56.617 56.575 0.042 RESID 69 (K): CB 28.499 28.499 29.011 -0.512 RESID 69 (K): H 7.576 7.576 7.413 0.163 RESID 70 (A): N 122.931 122.931 121.211 1.720 RESID 70 (A): HA 4.576 4.576 4.191 0.385 RESID 70 (A): C 177.429 177.429 177.438 -0.009 RESID 70 (A): CA 48.979 48.979 50.572 -1.593 RESID 70 (A): CB 17.116 17.116 17.084 0.032 RESID 70 (A): H 8.021 8.021 7.700 0.321 RESID 71 (W): N 119.538 119.538 122.816 -3.278 RESID 71 (W): HA 4.464 4.464 4.279 0.185 RESID 71 (W): C 175.088 175.088 176.407 -1.319 RESID 71 (W): CA 61.247 61.247 61.171 0.076 RESID 71 (W): CB 27.683 27.683 27.110 0.573 RESID 71 (W): H 7.039 7.039 7.108 -0.069 RESID 72 (P): C 179.767 179.767 178.470 1.297 RESID 72 (P): CA 65.943 65.943 65.301 0.642 RESID 72 (P): CB 29.987 29.987 31.133 -1.146 RESID 74 (L): HA 3.888 3.888 3.394 0.494 RESID 74 (L): CA 53.960 53.960 57.346 -3.386 RESID 74 (L): CB 42.570 42.570 41.354 1.216 RESID 74 (L): H 7.243 7.243 8.271 -1.028 RESID 75 (Q): N 112.641 112.641 118.114 -5.473 RESID 75 (Q): HA 3.960 3.960 3.772 0.188 RESID 75 (Q): C 177.566 177.566 178.068 -0.502 RESID 75 (Q): CA 62.216 62.216 59.310 2.906 RESID 75 (Q): H 7.778 7.778 7.830 -0.052 RESID 76 (N): N 122.906 122.906 118.150 4.756 RESID 76 (N): HA 4.476 4.476 4.379 0.097 RESID 76 (N): C 179.848 179.848 177.460 2.388 RESID 76 (N): CA 58.720 58.720 56.234 2.486 RESID 76 (N): CB 36.814 36.814 38.246 -1.432 RESID 76 (N): H 7.840 7.840 7.453 0.387 RESID 77 (D): N 122.220 122.220 120.410 1.810 RESID 77 (D): HA 4.456 4.456 4.405 0.051 RESID 77 (D): C 178.326 178.326 178.358 -0.032 RESID 77 (D): CA 58.238 58.238 57.168 1.070 RESID 77 (D): CB 41.976 41.976 40.762 1.214 RESID 77 (D): H 8.751 8.751 8.034 0.717 RESID 78 (L): N 117.943 117.943 121.064 -3.121 RESID 78 (L): HA 4.011 4.011 4.011 -0.000 RESID 78 (L): C 178.037 178.037 178.454 -0.417 RESID 78 (L): CA 58.337 58.337 58.109 0.228 RESID 78 (L): CB 43.220 43.220 41.950 1.270 RESID 78 (L): H 8.679 8.679 8.020 0.659 RESID 79 (R): N 115.864 115.864 118.521 -2.657 RESID 79 (R): HA 3.986 3.986 3.950 0.036 RESID 79 (R): C 179.640 179.640 178.800 0.840 RESID 79 (R): CA 59.449 59.449 59.334 0.115 RESID 79 (R): CB 30.038 30.038 29.996 0.042 RESID 79 (R): H 8.019 8.019 7.523 0.496 RESID 80 (L): N 120.372 120.372 121.118 -0.746 RESID 80 (L): HA 3.921 3.921 3.781 0.140 RESID 80 (L): C 178.661 178.661 178.363 0.298 RESID 80 (L): CA 57.886 57.886 58.040 -0.154 RESID 80 (L): CB 42.408 42.408 41.568 0.841 RESID 80 (L): H 7.417 7.417 8.132 -0.715 RESID 81 (R): N 114.977 114.977 117.884 -2.907 RESID 81 (R): HA 3.915 3.915 3.755 0.160 RESID 81 (R): C 179.411 179.411 178.605 0.806 RESID 81 (R): CA 57.912 57.912 59.414 -1.502 RESID 81 (R): CB 29.374 29.374 29.936 -0.562 RESID 81 (R): H 8.397 8.397 8.261 0.136 RESID 82 (A): N 119.805 119.805 121.858 -2.053 RESID 82 (A): HA 4.181 4.181 3.940 0.241 RESID 82 (A): C 179.414 179.414 179.741 -0.327 RESID 82 (A): CA 55.488 55.488 54.922 0.566 RESID 82 (A): CB 18.698 18.698 17.709 0.989 RESID 82 (A): H 9.140 9.140 7.986 1.154 RESID 83 (S): N 114.702 114.702 115.627 -0.925 RESID 83 (S): HA 4.253 4.253 4.015 0.238 RESID 83 (S): C 179.787 179.787 176.426 3.361 RESID 83 (S): CA 61.927 61.927 62.111 -0.184 RESID 83 (S): CB 62.704 62.704 62.892 -0.189 RESID 83 (S): H 7.751 7.751 7.580 0.171 RESID 84 (Y): N 113.337 113.337 120.614 -7.277 RESID 84 (Y): HA 3.286 3.286 4.451 -1.165 RESID 84 (Y): C 175.253 175.253 177.979 -2.726 RESID 84 (Y): CA 59.142 59.142 59.339 -0.197 RESID 84 (Y): CB 42.023 42.023 37.567 4.456 RESID 84 (Y): H 7.045 7.045 7.433 -0.388 RESID 85 (L): N 121.592 121.592 121.256 0.336 RESID 85 (L): HA 3.793 3.793 4.160 -0.367 RESID 85 (L): C 177.337 177.337 178.619 -1.282 RESID 85 (L): CA 59.137 59.137 57.885 1.252 RESID 85 (L): CB 41.724 41.724 41.700 0.024 RESID 85 (L): H 7.817 7.817 8.259 -0.442 RESID 86 (R): N 115.275 115.275 119.060 -3.785 RESID 86 (R): HA 3.836 3.836 3.896 -0.060 RESID 86 (R): C 178.060 178.060 178.948 -0.888 RESID 86 (R): CA 60.211 60.211 59.300 0.911 RESID 86 (R): CB 30.005 30.005 29.523 0.482 RESID 86 (R): H 8.091 8.091 8.064 0.027 RESID 87 (Y): N 115.945 115.945 119.051 -3.106 RESID 87 (Y): HA 4.340 4.340 4.261 0.079 RESID 87 (Y): C 177.599 177.599 178.666 -1.067 RESID 87 (Y): CA 56.443 56.443 60.301 -3.858 RESID 87 (Y): CB 38.864 38.864 37.558 1.306 RESID 87 (Y): H 8.164 8.164 7.758 0.406 RESID 88 (D): N 120.649 120.649 119.755 0.894 RESID 88 (D): HA 4.440 4.440 4.475 -0.035 RESID 88 (D): C 178.265 178.265 178.802 -0.537 RESID 88 (D): CA 57.924 57.924 57.458 0.466 RESID 88 (D): CB 42.144 42.144 40.802 1.342 RESID 88 (D): H 8.021 8.021 8.076 -0.055 RESID 89 (L): N 118.115 118.115 120.915 -2.800 RESID 89 (L): HA 4.003 4.003 4.121 -0.118 RESID 89 (L): C 178.075 178.075 178.045 0.030 RESID 89 (L): CA 58.794 58.794 57.233 1.561 RESID 89 (L): CB 42.181 42.181 41.664 0.517 RESID 89 (L): H 8.665 8.665 8.653 0.012 RESID 90 (K): N 115.802 115.802 117.174 -1.372 RESID 90 (K): HA 3.980 3.980 4.130 -0.150 RESID 90 (K): C 179.669 179.669 178.868 0.801 RESID 90 (K): CA 60.118 60.118 58.533 1.585 RESID 90 (K): CB 31.763 31.763 31.631 0.132 RESID 90 (K): H 8.002 8.002 8.146 -0.144 RESID 91 (T): N 117.273 117.273 116.593 0.680 RESID 91 (T): HA 3.838 3.838 4.242 -0.404 RESID 91 (T): C 179.536 179.536 176.897 2.639 RESID 91 (T): CA 66.719 66.719 66.174 0.546 RESID 91 (T): CB 68.426 68.426 68.852 -0.426 RESID 91 (T): H 7.365 7.365 7.621 -0.256 RESID 92 (V): N 118.866 118.866 122.764 -3.898 RESID 92 (V): HA 3.419 3.419 3.867 -0.448 RESID 92 (V): C 178.807 178.807 178.518 0.289 RESID 92 (V): CA 67.210 67.210 66.327 0.883 RESID 92 (V): CB 32.308 32.308 31.673 0.635 RESID 92 (V): H 7.964 7.964 7.698 0.266 RESID 93 (I): N 118.869 118.869 114.806 4.063 RESID 93 (I): HA 3.378 3.378 3.852 -0.474 RESID 93 (I): C 178.037 178.037 177.022 1.015 RESID 93 (I): CA 66.531 66.531 63.491 3.040 RESID 93 (I): CB 38.361 38.361 36.977 1.384 RESID 93 (I): H 8.976 8.976 7.700 1.276 RESID 94 (S): N 112.225 112.225 116.419 -4.194 RESID 94 (S): HA 4.195 4.195 4.410 -0.215 RESID 94 (S): C 174.264 174.264 174.993 -0.729 RESID 94 (S): CA 61.516 61.516 60.037 1.479 RESID 94 (S): CB 62.949 62.949 63.583 -0.634 RESID 94 (S): H 7.757 7.757 7.627 0.130 RESID 95 (A): N 121.015 121.015 122.170 -1.155 RESID 95 (A): HA 4.556 4.556 4.322 0.234 RESID 95 (A): C 177.789 177.789 177.345 0.444 RESID 95 (A): CA 51.612 51.612 53.318 -1.706 RESID 95 (A): CB 19.864 19.864 19.363 0.501 RESID 95 (A): H 7.159 7.159 7.647 -0.488 RESID 96 (K): N 120.570 120.570 117.728 2.842 RESID 96 (K): HA 3.883 3.883 4.759 -0.876 RESID 96 (K): C 174.077 174.077 173.994 0.083 RESID 96 (K): CA 53.400 53.400 53.267 0.133 RESID 96 (K): CB 32.224 32.224 34.879 -2.655 RESID 96 (K): H 7.439 7.439 7.301 0.138 RESID 97 (P): HA 4.548 4.548 4.488 0.060 RESID 97 (P): C 177.275 177.275 176.920 0.355 RESID 97 (P): CA 62.529 62.529 62.642 -0.113 RESID 97 (P): CB 32.498 32.498 32.827 -0.329 RESID 98 (K): N 120.567 120.567 121.425 -0.858 RESID 98 (K): HA 3.842 3.842 4.048 -0.206 RESID 98 (K): C 178.098 178.098 178.514 -0.416 RESID 98 (K): CA 60.907 60.907 58.842 2.065 RESID 98 (K): CB 32.911 32.911 32.026 0.885 RESID 98 (K): H 8.627 8.627 8.649 -0.022 RESID 99 (D): N 117.836 117.836 118.798 -0.962 RESID 99 (D): HA 4.491 4.491 4.403 0.088 RESID 99 (D): C 178.051 178.051 178.682 -0.631 RESID 99 (D): CA 57.211 57.211 57.356 -0.145 RESID 99 (D): CB 39.740 39.740 40.663 -0.923 RESID 99 (D): H 8.946 8.946 8.413 0.533 RESID 100 (E): N 120.622 120.622 118.946 1.676 RESID 100 (E): HA 4.331 4.331 4.104 0.227 RESID 100 (E): C 178.194 178.194 178.539 -0.345 RESID 100 (E): CA 57.991 57.991 58.714 -0.723 RESID 100 (E): CB 31.097 31.097 29.131 1.966 RESID 100 (E): H 7.844 7.844 8.593 -0.749 RESID 101 (K): N 120.722 120.722 119.661 1.061 RESID 101 (K): HA 3.845 3.845 4.272 -0.427 RESID 101 (K): C 178.250 178.250 178.212 0.038 RESID 101 (K): CA 60.617 60.617 56.367 4.250 RESID 101 (K): CB 32.857 32.857 32.112 0.745 RESID 101 (K): H 8.340 8.340 7.444 0.896 RESID 102 (K): N 117.984 117.984 120.031 -2.047 RESID 102 (K): HA 4.118 4.118 4.044 0.074 RESID 102 (K): C 179.027 179.027 178.484 0.543 RESID 102 (K): CA 59.678 59.678 58.785 0.894 RESID 102 (K): CB 32.471 32.471 31.801 0.670 RESID 102 (K): H 7.837 7.837 7.746 0.091 RESID 103 (S): N 113.241 113.241 114.906 -1.665 RESID 103 (S): HA 4.307 4.307 4.213 0.094 RESID 103 (S): C 177.670 177.670 176.588 1.082 RESID 103 (S): CA 61.695 61.695 61.443 0.252 RESID 103 (S): CB 62.531 62.531 62.995 -0.464 RESID 103 (S): H 7.995 7.995 7.644 0.351 RESID 104 (L): N 121.281 121.281 121.192 0.089 RESID 104 (L): HA 4.242 4.242 4.130 0.112 RESID 104 (L): C 179.883 179.883 178.736 1.147 RESID 104 (L): CA 57.958 57.958 57.249 0.709 RESID 104 (L): CB 41.934 41.934 41.726 0.208 RESID 104 (L): H 8.066 8.066 7.625 0.441 RESID 105 (Q): N 122.396 122.396 118.573 3.823 RESID 105 (Q): HA 4.069 4.069 4.042 0.027 RESID 105 (Q): C 178.833 178.833 178.573 0.260 RESID 105 (Q): CA 59.586 59.586 58.148 1.438 RESID 105 (Q): CB 28.160 28.160 27.853 0.307 RESID 105 (Q): H 8.965 8.965 7.925 1.040 RESID 106 (E): N 120.590 120.590 120.781 -0.191 RESID 106 (E): HA 4.138 4.138 4.120 0.018 RESID 106 (E): C 179.631 179.631 179.113 0.518 RESID 106 (E): CA 59.582 59.582 59.254 0.328 RESID 106 (E): CB 29.476 29.476 29.210 0.266 RESID 106 (E): H 8.199 8.199 8.018 0.181 RESID 107 (L): N 119.888 119.888 119.615 0.273 RESID 107 (L): HA 4.150 4.150 4.165 -0.015 RESID 107 (L): C 179.661 179.661 179.469 0.192 RESID 107 (L): CA 57.706 57.706 57.709 -0.003 RESID 107 (L): CB 42.464 42.464 41.672 0.792 RESID 107 (L): H 7.953 7.953 7.496 0.457 RESID 108 (T): N 115.260 115.260 116.096 -0.836 RESID 108 (T): HA 4.299 4.299 4.011 0.288 RESID 108 (T): C 176.166 176.166 177.225 -1.059 RESID 108 (T): CA 67.673 67.673 67.114 0.559 RESID 108 (T): CB 67.465 67.465 68.239 -0.774 RESID 108 (T): H 8.645 8.645 8.396 0.249 RESID 109 (S): N 118.325 118.325 117.860 0.465 RESID 109 (S): HA 4.151 4.151 4.225 -0.074 RESID 109 (S): C 177.444 177.444 176.153 1.291 RESID 109 (S): CA 61.720 61.720 61.855 -0.135 RESID 109 (S): CB 62.277 62.277 63.033 -0.756 RESID 109 (S): H 8.285 8.285 8.044 0.241 RESID 110 (K): N 122.423 122.423 123.516 -1.093 RESID 110 (K): HA 4.128 4.128 4.111 0.017 RESID 110 (K): C 178.884 178.884 178.876 0.008 RESID 110 (K): CA 59.819 59.819 59.351 0.468 RESID 110 (K): CB 32.401 32.401 32.498 -0.097 RESID 110 (K): H 7.582 7.582 8.062 -0.480 RESID 111 (L): N 120.270 120.270 120.722 -0.452 RESID 111 (L): HA 4.086 4.086 4.055 0.031 RESID 111 (L): C 177.917 177.917 178.213 -0.296 RESID 111 (L): CA 57.832 57.832 58.009 -0.177 RESID 111 (L): CB 41.085 41.085 42.279 -1.194 RESID 111 (L): H 7.947 7.947 8.580 -0.633 RESID 112 (F): N 116.713 116.713 116.949 -0.236 RESID 112 (F): HA 4.296 4.296 4.330 -0.034 RESID 112 (F): C 177.965 177.965 177.691 0.274 RESID 112 (F): CA 62.640 62.640 60.753 1.887 RESID 112 (F): CB 37.213 37.213 38.284 -1.071 RESID 112 (F): H 8.697 8.697 7.866 0.831 RESID 113 (S): N 116.862 116.862 116.539 0.323 RESID 113 (S): HA 4.470 4.470 4.222 0.248 RESID 113 (S): C 176.759 176.759 177.025 -0.266 RESID 113 (S): CA 62.121 62.121 62.229 -0.108 RESID 113 (S): CB 62.139 62.139 62.544 -0.405 RESID 113 (S): H 8.110 8.110 8.047 0.063 RESID 114 (S): N 119.109 119.109 118.508 0.601 RESID 114 (S): HA 4.295 4.295 4.275 0.020 RESID 114 (S): C 176.318 176.318 176.550 -0.232 RESID 114 (S): CA 62.939 62.939 61.976 0.963 RESID 114 (S): CB 63.178 63.178 62.989 0.189 RESID 114 (S): H 8.165 8.165 7.939 0.226 RESID 115 (I): N 123.838 123.838 123.784 0.054 RESID 115 (I): HA 3.641 3.641 3.686 -0.045 RESID 115 (I): C 179.528 179.528 177.586 1.942 RESID 115 (I): CA 66.148 66.148 65.752 0.396 RESID 115 (I): CB 37.727 37.727 37.878 -0.151 RESID 115 (I): H 8.135 8.135 7.797 0.338 RESID 116 (D): N 120.581 120.581 120.264 0.317 RESID 116 (D): HA 4.439 4.439 4.508 -0.069 RESID 116 (D): C 179.669 179.669 179.034 0.635 RESID 116 (D): CA 57.699 57.699 57.374 0.325 RESID 116 (D): CB 39.584 39.584 41.045 -1.461 RESID 116 (D): H 8.131 8.131 8.425 -0.294 RESID 117 (N): N 119.439 119.439 118.870 0.569 RESID 117 (N): HA 4.320 4.320 4.333 -0.013 RESID 117 (N): C 177.334 177.334 177.239 0.095 RESID 117 (N): CA 55.653 55.653 55.559 0.094 RESID 117 (N): CB 36.116 36.116 38.060 -1.944 RESID 117 (N): H 7.953 7.953 7.769 0.184 RESID 118 (L): N 125.510 125.510 121.101 4.409 RESID 118 (L): HA 4.244 4.244 4.267 -0.023 RESID 118 (L): C 176.811 176.811 177.966 -1.155 RESID 118 (L): CA 57.769 57.769 58.216 -0.447 RESID 118 (L): CB 40.877 40.877 42.013 -1.136 RESID 118 (L): H 8.352 8.352 8.136 0.216 RESID 119 (D): N 120.222 120.222 119.390 0.832 RESID 119 (D): HA 4.125 4.125 4.371 -0.246 RESID 119 (D): C 178.310 178.310 178.111 0.199 RESID 119 (D): CA 57.940 57.940 57.226 0.714 RESID 119 (D): CB 41.848 41.848 40.641 1.207 RESID 119 (D): H 8.579 8.579 8.385 0.194 RESID 120 (H): N 117.587 117.587 119.765 -2.178 RESID 120 (H): HA 4.115 4.115 4.268 -0.153 RESID 120 (H): C 176.573 176.573 177.661 -1.088 RESID 120 (H): CA 60.844 60.844 60.037 0.807 RESID 120 (H): CB 29.010 29.010 29.636 -0.625 RESID 120 (H): H 8.170 8.170 8.308 -0.138 RESID 121 (A): N 121.398 121.398 121.271 0.127 RESID 121 (A): HA 3.994 3.994 4.067 -0.073 RESID 121 (A): C 178.239 178.239 178.639 -0.400 RESID 121 (A): CA 54.800 54.800 55.200 -0.400 RESID 121 (A): CB 17.844 17.844 18.385 -0.541 RESID 121 (A): H 8.168 8.168 8.354 -0.186 RESID 122 (A): N 117.609 117.609 121.123 -3.514 RESID 122 (A): HA 3.871 3.871 4.289 -0.418 RESID 122 (A): C 179.738 179.738 180.397 -0.659 RESID 122 (A): CA 54.459 54.459 55.135 -0.676 RESID 122 (A): CB 19.320 19.320 18.455 0.865 RESID 122 (A): H 7.822 7.822 7.976 -0.154 RESID 123 (K): N 122.148 122.148 119.204 2.944 RESID 123 (K): HA 3.811 3.811 4.073 -0.262 RESID 123 (K): C 178.828 178.828 178.024 0.804 RESID 123 (K): CA 59.565 59.565 58.273 1.292 RESID 123 (K): CB 32.068 32.068 32.469 -0.401 RESID 123 (K): H 8.062 8.062 8.029 0.033 RESID 124 (I): N 108.686 108.686 117.923 -9.237 RESID 124 (I): HA 4.128 4.128 3.916 0.212 RESID 124 (I): C 174.838 174.838 174.664 0.174 RESID 124 (I): CA 61.063 61.063 60.557 0.506 RESID 124 (I): CB 37.200 37.200 38.177 -0.977 RESID 124 (I): H 7.457 7.457 7.773 -0.316 RESID 125 (K): N 120.011 120.011 116.543 3.468 RESID 125 (K): HA 4.294 4.294 2.464 1.830 RESID 125 (K): C 174.814 174.814 175.077 -0.263 RESID 125 (K): CA 55.940 55.940 56.996 -1.056 RESID 125 (K): CB 28.903 28.903 28.415 0.488 RESID 125 (K): H 7.121 7.121 7.230 -0.109 RESID 126 (S): N 111.274 111.274 115.238 -3.964 RESID 126 (S): HA 5.103 5.103 4.790 0.313 RESID 126 (S): C 173.482 173.482 173.683 -0.201 RESID 126 (S): CA 53.133 53.133 55.620 -2.487 RESID 126 (S): CB 63.518 63.518 63.898 -0.379 RESID 126 (S): H 7.274 7.274 7.893 -0.619 RESID 127 (P): HA 4.480 4.480 4.500 -0.020 RESID 127 (P): C 179.083 179.083 178.635 0.448 RESID 127 (P): CA 65.872 65.872 65.269 0.603 RESID 127 (P): CB 32.537 32.537 32.285 0.252 RESID 128 (T): N 109.654 109.654 114.371 -4.717 RESID 128 (T): HA 4.145 4.145 4.293 -0.148 RESID 128 (T): C 178.503 178.503 176.859 1.644 RESID 128 (T): CA 65.146 65.146 66.606 -1.460 RESID 128 (T): CB 67.844 67.844 68.178 -0.334 RESID 128 (T): H 7.833 7.833 8.374 -0.541 RESID 129 (E): N 122.672 122.672 121.608 1.064 RESID 129 (E): HA 4.096 4.096 4.028 0.068 RESID 129 (E): C 178.122 178.122 177.962 0.160 RESID 129 (E): CA 58.732 58.732 58.919 -0.187 RESID 129 (E): CB 30.403 30.403 28.928 1.474 RESID 129 (E): H 8.077 8.077 7.874 0.203 RESID 130 (A): N 122.154 122.154 122.427 -0.273 RESID 130 (A): HA 4.060 4.060 4.273 -0.213 RESID 130 (A): C 179.145 179.145 179.769 -0.624 RESID 130 (A): CA 55.514 55.514 55.487 0.027 RESID 130 (A): CB 18.188 18.188 18.473 -0.285 RESID 130 (A): H 8.733 8.733 8.107 0.626 RESID 131 (E): N 117.714 117.714 118.689 -0.975 RESID 131 (E): HA 4.073 4.073 4.065 0.008 RESID 131 (E): C 179.714 179.714 179.227 0.487 RESID 131 (E): CA 60.181 60.181 59.651 0.530 RESID 131 (E): CB 29.454 29.454 29.492 -0.038 RESID 131 (E): H 8.348 8.348 8.347 0.001 RESID 132 (K): N 120.922 120.922 120.488 0.434 RESID 132 (K): HA 4.042 4.042 3.994 0.048 RESID 132 (K): C 180.047 180.047 179.439 0.608 RESID 132 (K): CA 59.034 59.034 59.516 -0.482 RESID 132 (K): CB 32.176 32.176 32.220 -0.044 RESID 132 (K): H 7.595 7.595 7.549 0.046 RESID 133 (Y): N 116.687 116.687 118.237 -1.550 RESID 133 (Y): HA 4.475 4.475 4.348 0.127 RESID 133 (Y): C 179.167 179.167 178.143 1.024 RESID 133 (Y): CA 62.581 62.581 59.789 2.792 RESID 133 (Y): CB 36.957 36.957 37.558 -0.601 RESID 133 (Y): H 8.568 8.568 7.884 0.684 RESID 134 (Y): N 126.966 126.966 122.216 4.750 RESID 134 (Y): HA 4.180 4.180 4.223 -0.043 RESID 134 (Y): C 176.382 176.382 177.629 -1.247 RESID 134 (Y): CA 63.329 63.329 61.325 2.004 RESID 134 (Y): CB 38.054 38.054 38.208 -0.154 RESID 134 (Y): H 9.591 9.591 8.780 0.811 RESID 135 (G): N 106.437 106.437 106.168 0.269 RESID 135 (G): C 177.239 177.239 175.995 1.244 RESID 135 (G): CA 47.426 47.426 47.054 0.372 RESID 135 (G): H 8.182 8.182 8.562 -0.380 RESID 136 (Q): N 119.338 119.338 121.803 -2.465 RESID 136 (Q): HA 4.150 4.150 3.968 0.182 RESID 136 (Q): C 177.682 177.682 178.808 -1.126 RESID 136 (Q): CA 59.093 59.093 59.138 -0.045 RESID 136 (Q): CB 28.789 28.789 28.808 -0.019 RESID 136 (Q): H 7.615 7.615 7.940 -0.325 RESID 137 (T): N 118.566 118.566 117.899 0.667 RESID 137 (T): HA 4.131 4.131 3.952 0.179 RESID 137 (T): C 177.307 177.307 176.348 0.959 RESID 137 (T): CA 68.317 68.317 67.108 1.209 RESID 137 (T): CB 67.191 67.191 68.659 -1.468 RESID 137 (T): H 8.053 8.053 8.151 -0.098 RESID 138 (V): N 121.457 121.457 122.047 -0.590 RESID 138 (V): HA 3.191 3.191 3.399 -0.208 RESID 138 (V): C 177.718 177.718 177.671 0.047 RESID 138 (V): CA 67.231 67.231 67.068 0.163 RESID 138 (V): CB 31.430 31.430 30.861 0.569 RESID 138 (V): H 8.324 8.324 8.195 0.129 RESID 139 (S): N 113.316 113.316 115.780 -2.464 RESID 139 (S): HA 4.189 4.189 4.078 0.111 RESID 139 (S): C 177.385 177.385 177.045 0.340 RESID 139 (S): CA 61.748 61.748 62.420 -0.672 RESID 139 (S): CB 62.475 62.475 62.458 0.017 RESID 139 (S): H 7.481 7.481 8.183 -0.702 RESID 140 (N): N 119.386 119.386 120.827 -1.441 RESID 140 (N): HA 4.546 4.546 4.536 0.010 RESID 140 (N): C 178.003 178.003 177.966 0.037 RESID 140 (N): CA 55.941 55.941 56.604 -0.663 RESID 140 (N): CB 38.909 38.909 38.559 0.350 RESID 140 (N): H 8.467 8.467 8.017 0.450 RESID 141 (I): N 123.371 123.371 121.613 1.758 RESID 141 (I): HA 3.549 3.549 3.593 -0.044 RESID 141 (I): C 177.242 177.242 177.557 -0.315 RESID 141 (I): CA 65.195 65.195 65.764 -0.569 RESID 141 (I): CB 36.316 36.316 37.686 -1.370 RESID 141 (I): H 9.189 9.189 8.599 0.590 RESID 142 (N): N 119.151 119.151 118.272 0.879 RESID 142 (N): HA 4.445 4.445 4.315 0.130 RESID 142 (N): C 178.762 178.762 177.688 1.074 RESID 142 (N): CA 56.454 56.454 57.029 -0.575 RESID 142 (N): CB 37.264 37.264 38.414 -1.150 RESID 142 (N): H 8.288 8.288 8.421 -0.133 RESID 143 (E): N 119.853 119.853 120.196 -0.343 RESID 143 (E): HA 4.145 4.145 4.065 0.080 RESID 143 (E): C 179.037 179.037 179.283 -0.246 RESID 143 (E): CA 59.643 59.643 59.377 0.266 RESID 143 (E): CB 29.635 29.635 29.790 -0.155 RESID 143 (E): H 7.800 7.800 8.106 -0.306 RESID 144 (V): N 119.901 119.901 119.721 0.180 RESID 144 (V): HA 3.491 3.491 3.726 -0.235 RESID 144 (V): C 177.908 177.908 177.959 -0.051 RESID 144 (V): CA 66.941 66.941 65.946 0.995 RESID 144 (V): CB 31.571 31.571 31.392 0.179 RESID 144 (V): H 7.919 7.919 8.228 -0.309 RESID 145 (L): N 118.426 118.426 120.354 -1.928 RESID 145 (L): HA 3.916 3.916 4.040 -0.124 RESID 145 (L): C 180.097 180.097 179.293 0.804 RESID 145 (L): CA 58.156 58.156 57.712 0.445 RESID 145 (L): CB 40.967 40.967 41.264 -0.297 RESID 145 (L): H 8.982 8.982 8.331 0.651 RESID 146 (A): N 119.677 119.677 120.889 -1.212 RESID 146 (A): HA 4.194 4.194 4.099 0.095 RESID 146 (A): C 179.476 179.476 179.643 -0.167 RESID 146 (A): CA 54.735 54.735 54.826 -0.091 RESID 146 (A): CB 17.929 17.929 18.560 -0.631 RESID 146 (A): H 7.513 7.513 8.045 -0.532 RESID 147 (K): N 116.071 116.071 117.167 -1.096 RESID 147 (K): HA 4.381 4.381 4.219 0.162 RESID 147 (K): C 177.596 177.596 176.566 1.030 RESID 147 (K): CA 55.357 55.357 57.723 -2.366 RESID 147 (K): CB 32.716 32.716 32.660 0.056 RESID 147 (K): H 7.600 7.600 7.514 0.086 RESID 148 (L): N 119.200 119.200 118.674 0.526 RESID 148 (L): HA 4.197 4.197 4.526 -0.329 RESID 148 (L): C 177.001 177.001 177.323 -0.322 RESID 148 (L): CA 55.952 55.952 53.463 2.489 RESID 148 (L): CB 42.332 42.332 41.991 0.341 RESID 148 (L): H 7.664 7.664 7.110 0.554 N HA C CA CB H RESID 3 (R): 2.842 0.415 0.201 -2.312 4.388 -0.057 RESID 4 (P): ----- -0.091 0.230 -0.197 1.089 ----- RESID 5 (I): 2.307 -0.189 0.263 0.057 0.129 0.371 RESID 6 (V): 0.432 -0.015 0.222 -1.317 0.135 -0.197 RESID 7 (V): 7.326 -0.188 0.314 -0.404 -0.806 0.629 RESID 8 (G): 4.617 ----- -1.472 -0.766 ----- 0.391 RESID 9 (P): ----- ----- -0.662 -0.534 -0.319 ----- RESID 10 (P): ----- ----- -1.381 -0.375 -0.893 ----- RESID 11 (P): ----- ----- -1.467 0.039 -0.321 ----- RESID 12 (P): ----- 0.006 1.047 -0.600 -0.009 ----- RESID 13 (L): 1.929 -0.205 -0.075 1.735 0.189 0.947 RESID 14 (S): -1.626 0.076 -0.252 -0.300 -0.080 -0.157 RESID 15 (G): 0.773 ----- 0.435 0.531 ----- 0.633 RESID 16 (G): -2.844 ----- 0.131 0.124 ----- 0.214 RESID 17 (L): 1.149 0.393 0.344 -1.162 -0.471 -0.342 RESID 18 (P): ----- -0.126 1.182 0.282 -0.500 ----- RESID 19 (G): 2.256 ----- 1.585 0.958 ----- 1.162 RESID 20 (T): -2.144 -0.291 0.685 0.828 -1.268 -1.283 RESID 21 (E): -2.697 0.131 -1.035 -0.726 -0.468 -0.182 RESID 22 (N): -2.274 0.284 0.959 -1.353 0.748 -0.751 RESID 23 (S): 3.650 -0.205 1.104 -0.695 -1.294 0.493 RESID 24 (D): 1.538 -0.351 1.342 1.686 -1.255 0.693 RESID 25 (Q): 2.517 0.003 -0.219 -0.081 0.389 -0.372 RESID 26 (A): 2.305 0.239 0.792 -0.329 1.486 -0.477 RESID 27 (R): 2.996 0.334 0.318 -1.830 0.724 -0.492 RESID 28 (D): 2.638 0.199 0.864 -1.658 0.530 0.586 RESID 29 (G): 2.622 ----- 1.033 0.031 ----- -0.103 RESID 30 (T): -0.242 -0.447 0.845 1.552 -1.728 0.140 RESID 31 (L): 2.483 -0.040 -0.411 -0.242 -0.878 -0.196 RESID 32 (P): ----- -0.289 -0.540 0.701 1.244 ----- RESID 33 (Y): -3.362 0.456 0.370 -3.554 -0.220 0.230 RESID 34 (T): 7.036 0.745 -0.789 -0.779 1.313 -0.272 RESID 35 (K): 0.590 0.144 ----- -3.210 0.582 0.833 RESID 36 (D): ----- -0.393 0.257 1.557 1.616 -0.531 RESID 37 (R): -1.805 -0.328 -0.328 2.015 1.034 0.909 RESID 38 (F): 0.212 -0.063 2.593 1.988 0.694 0.062 RESID 39 (Y): 2.282 -0.100 2.755 -1.524 1.660 0.157 RESID 40 (L): -1.198 -0.143 ----- 1.108 -1.875 0.711 RESID 41 (Q): ----- ----- 0.086 0.471 -1.473 ----- RESID 42 (P): ----- 0.106 0.566 1.014 -0.701 ----- RESID 43 (L): 2.422 0.248 -0.376 -0.305 2.113 0.143 RESID 44 (P): ----- ----- -0.813 0.073 -0.653 ----- RESID 45 (P): ----- -0.384 0.109 1.742 0.553 ----- RESID 46 (T): 1.073 -0.123 0.132 0.862 -0.403 0.641 RESID 47 (E): 0.422 -0.246 0.965 0.835 0.832 -0.024 RESID 48 (A): 3.851 -0.134 0.202 0.095 -0.227 1.254 RESID 49 (A): -1.714 -0.158 -1.116 0.408 -0.416 0.288 RESID 50 (Q): -3.029 0.227 0.171 -0.750 -0.991 -0.633 RESID 51 (R): 4.596 -0.182 0.340 1.669 -0.591 -0.460 RESID 52 (A): -1.206 0.017 -0.024 -0.909 -0.964 0.162 RESID 53 (K): -2.320 -0.184 1.076 0.651 -0.157 -0.087 RESID 54 (V): 1.652 -0.016 1.398 0.508 -0.093 0.058 RESID 55 (S): 2.493 -0.255 -0.577 0.640 -0.729 0.238 RESID 56 (A): -1.128 -0.224 -0.355 0.603 -0.488 0.625 RESID 57 (S): -0.785 0.164 0.824 0.226 -0.210 0.253 RESID 58 (E): 0.233 0.035 1.790 -0.060 2.963 0.462 RESID 59 (I): 3.167 -0.061 -0.358 1.098 -1.079 0.744 RESID 60 (L): -1.563 0.076 2.332 0.373 -0.583 0.114 RESID 61 (N): -2.115 0.274 -0.452 -1.296 -0.572 -0.243 RESID 62 (V): -2.856 0.468 -0.315 -1.117 0.418 0.413 RESID 63 (K): 1.493 -0.364 -1.550 0.102 -0.051 -0.585 RESID 64 (Q): -3.074 -0.005 -0.986 -0.130 -1.236 0.165 RESID 65 (F): -0.098 -0.015 1.086 -1.389 0.777 -0.734 RESID 66 (I): -0.545 -0.419 -2.955 1.373 0.780 -0.405 RESID 67 (D): -5.923 -0.116 -0.373 0.996 -0.625 -0.714 RESID 68 (R): -4.503 -0.013 -0.682 0.036 0.941 -0.524 RESID 69 (K): 3.499 1.145 -0.842 0.042 -0.512 0.163 RESID 70 (A): 1.720 0.385 -0.009 -1.593 0.032 0.321 RESID 71 (W): -3.278 0.185 -1.319 0.076 0.573 -0.069 RESID 72 (P): ----- ----- 1.297 0.642 -1.146 ----- RESID 74 (L): ----- 0.494 ----- -3.386 1.216 -1.028 RESID 75 (Q): -5.473 0.188 -0.502 2.906 ----- -0.052 RESID 76 (N): 4.756 0.097 2.388 2.486 -1.432 0.387 RESID 77 (D): 1.810 0.051 -0.032 1.070 1.214 0.717 RESID 78 (L): -3.121 -0.000 -0.417 0.228 1.270 0.659 RESID 79 (R): -2.657 0.036 0.840 0.115 0.042 0.496 RESID 80 (L): -0.746 0.140 0.298 -0.154 0.841 -0.715 RESID 81 (R): -2.907 0.160 0.806 -1.502 -0.562 0.136 RESID 82 (A): -2.053 0.241 -0.327 0.566 0.989 1.154 RESID 83 (S): -0.925 0.238 3.361 -0.184 -0.189 0.171 RESID 84 (Y): -7.277 -1.165 -2.726 -0.197 4.456 -0.388 RESID 85 (L): 0.336 -0.367 -1.282 1.252 0.024 -0.442 RESID 86 (R): -3.785 -0.060 -0.888 0.911 0.482 0.027 RESID 87 (Y): -3.106 0.079 -1.067 -3.858 1.306 0.406 RESID 88 (D): 0.894 -0.035 -0.537 0.466 1.342 -0.055 RESID 89 (L): -2.800 -0.118 0.030 1.561 0.517 0.012 RESID 90 (K): -1.372 -0.150 0.801 1.585 0.132 -0.144 RESID 91 (T): 0.680 -0.404 2.639 0.546 -0.426 -0.256 RESID 92 (V): -3.898 -0.448 0.289 0.883 0.635 0.266 RESID 93 (I): 4.063 -0.474 1.015 3.040 1.384 1.276 RESID 94 (S): -4.194 -0.215 -0.729 1.479 -0.634 0.130 RESID 95 (A): -1.155 0.234 0.444 -1.706 0.501 -0.488 RESID 96 (K): 2.842 -0.876 0.083 0.133 -2.655 0.138 RESID 97 (P): ----- 0.060 0.355 -0.113 -0.329 ----- RESID 98 (K): -0.858 -0.206 -0.416 2.065 0.885 -0.022 RESID 99 (D): -0.962 0.088 -0.631 -0.145 -0.923 0.533 RESID 100 (E): 1.676 0.227 -0.345 -0.723 1.966 -0.749 RESID 101 (K): 1.061 -0.427 0.038 4.250 0.745 0.896 RESID 102 (K): -2.047 0.074 0.543 0.894 0.670 0.091 RESID 103 (S): -1.665 0.094 1.082 0.252 -0.464 0.351 RESID 104 (L): 0.089 0.112 1.147 0.709 0.208 0.441 RESID 105 (Q): 3.823 0.027 0.260 1.438 0.307 1.040 RESID 106 (E): -0.191 0.018 0.518 0.328 0.266 0.181 RESID 107 (L): 0.273 -0.015 0.192 -0.003 0.792 0.457 RESID 108 (T): -0.836 0.288 -1.059 0.559 -0.774 0.249 RESID 109 (S): 0.465 -0.074 1.291 -0.135 -0.756 0.241 RESID 110 (K): -1.093 0.017 0.008 0.468 -0.097 -0.480 RESID 111 (L): -0.452 0.031 -0.296 -0.177 -1.194 -0.633 RESID 112 (F): -0.236 -0.034 0.274 1.887 -1.071 0.831 RESID 113 (S): 0.323 0.248 -0.266 -0.108 -0.405 0.063 RESID 114 (S): 0.601 0.020 -0.232 0.963 0.189 0.226 RESID 115 (I): 0.054 -0.045 1.942 0.396 -0.151 0.338 RESID 116 (D): 0.317 -0.069 0.635 0.325 -1.461 -0.294 RESID 117 (N): 0.569 -0.013 0.095 0.094 -1.944 0.184 RESID 118 (L): 4.409 -0.023 -1.155 -0.447 -1.136 0.216 RESID 119 (D): 0.832 -0.246 0.199 0.714 1.207 0.194 RESID 120 (H): -2.178 -0.153 -1.088 0.807 -0.625 -0.138 RESID 121 (A): 0.127 -0.073 -0.400 -0.400 -0.541 -0.186 RESID 122 (A): -3.514 -0.418 -0.659 -0.676 0.865 -0.154 RESID 123 (K): 2.944 -0.262 0.804 1.292 -0.401 0.033 RESID 124 (I): -9.237 0.212 0.174 0.506 -0.977 -0.316 RESID 125 (K): 3.468 1.830 -0.263 -1.056 0.488 -0.109 RESID 126 (S): -3.964 0.313 -0.201 -2.487 -0.379 -0.619 RESID 127 (P): ----- -0.020 0.448 0.603 0.252 ----- RESID 128 (T): -4.717 -0.148 1.644 -1.460 -0.334 -0.541 RESID 129 (E): 1.064 0.068 0.160 -0.187 1.474 0.203 RESID 130 (A): -0.273 -0.213 -0.624 0.027 -0.285 0.626 RESID 131 (E): -0.975 0.008 0.487 0.530 -0.038 0.001 RESID 132 (K): 0.434 0.048 0.608 -0.482 -0.044 0.046 RESID 133 (Y): -1.550 0.127 1.024 2.792 -0.601 0.684 RESID 134 (Y): 4.750 -0.043 -1.247 2.004 -0.154 0.811 RESID 135 (G): 0.269 ----- 1.244 0.372 ----- -0.380 RESID 136 (Q): -2.465 0.182 -1.126 -0.045 -0.019 -0.325 RESID 137 (T): 0.667 0.179 0.959 1.209 -1.468 -0.098 RESID 138 (V): -0.590 -0.208 0.047 0.163 0.569 0.129 RESID 139 (S): -2.464 0.111 0.340 -0.672 0.017 -0.702 RESID 140 (N): -1.441 0.010 0.037 -0.663 0.350 0.450 RESID 141 (I): 1.758 -0.044 -0.315 -0.569 -1.370 0.590 RESID 142 (N): 0.879 0.130 1.074 -0.575 -1.150 -0.133 RESID 143 (E): -0.343 0.080 -0.246 0.266 -0.155 -0.306 RESID 144 (V): 0.180 -0.235 -0.051 0.995 0.179 -0.309 RESID 145 (L): -1.928 -0.124 0.804 0.445 -0.297 0.651 RESID 146 (A): -1.212 0.095 -0.167 -0.091 -0.631 -0.532 RESID 147 (K): -1.096 0.162 1.030 -2.366 0.056 0.086 RESID 148 (L): 0.526 -0.329 -0.322 2.489 0.341 0.554 DATA CS_STAT_INFO N RMS: 2.695 ppm Count: 130 Average Difference: 0.126 +/- 2.703 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 146 Average Difference: 0.002 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 143 Average Difference: -0.162 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 146 Average Difference: -0.159 +/- 1.259 ppm DATA CS_STAT_INFO CB RMS: 1.051 ppm Count: 139 Average Difference: -0.023 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 132 Average Difference: -0.092 +/- 0.495 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 123.381 2.936 RESID 2 (A): HA 4.294 4.294 3.944 0.350 RESID 2 (A): C 177.285 177.285 177.230 0.055 RESID 2 (A): CA 52.361 52.361 53.416 -1.055 RESID 2 (A): CB 19.135 19.135 18.102 1.033 RESID 2 (A): H 8.532 8.532 8.355 0.177 RESID 3 (R): N 122.153 122.153 118.484 3.669 RESID 3 (R): HA 4.549 4.549 4.085 0.464 RESID 3 (R): C 174.172 174.172 174.111 0.061 RESID 3 (R): CA 53.157 53.157 55.753 -2.596 RESID 3 (R): CB 33.689 33.689 28.608 5.082 RESID 3 (R): H 8.365 8.365 7.993 0.372 RESID 4 (P): HA 4.421 4.421 4.460 -0.039 RESID 4 (P): C 176.611 176.611 175.527 1.084 RESID 4 (P): CA 62.896 62.896 62.957 -0.061 RESID 4 (P): CB 31.678 31.678 32.595 -0.917 RESID 5 (I): N 121.708 121.708 115.737 5.971 RESID 5 (I): HA 4.132 4.132 4.554 -0.422 RESID 5 (I): C 176.192 176.192 175.119 1.073 RESID 5 (I): CA 61.082 61.082 59.853 1.229 RESID 5 (I): CB 38.567 38.567 40.615 -2.048 RESID 5 (I): H 8.299 8.299 7.926 0.373 RESID 6 (V): N 125.784 125.784 122.110 3.674 RESID 6 (V): HA 4.143 4.143 4.300 -0.157 RESID 6 (V): C 175.804 175.804 176.005 -0.201 RESID 6 (V): CA 62.102 62.102 62.236 -0.134 RESID 6 (V): CB 32.651 32.651 32.572 0.079 RESID 6 (V): H 8.276 8.276 8.280 -0.004 RESID 7 (V): N 125.834 125.834 120.712 5.122 RESID 7 (V): HA 4.139 4.139 4.173 -0.034 RESID 7 (V): C 176.092 176.092 176.506 -0.414 RESID 7 (V): CA 62.148 62.148 62.377 -0.229 RESID 7 (V): CB 32.425 32.425 33.382 -0.957 RESID 7 (V): H 8.373 8.373 7.567 0.806 RESID 8 (G): N 113.433 113.433 115.595 -2.162 RESID 8 (G): C 170.954 170.954 173.428 -2.474 RESID 8 (G): CA 44.175 44.175 45.677 -1.502 RESID 8 (G): H 8.329 8.329 8.602 -0.273 RESID 9 (P): C 174.457 174.457 175.095 -0.638 RESID 9 (P): CA 61.279 61.279 61.488 -0.209 RESID 9 (P): CB 30.772 30.772 30.843 -0.071 RESID 10 (P): C 174.298 174.298 175.657 -1.359 RESID 10 (P): CA 61.352 61.352 61.959 -0.607 RESID 10 (P): CB 30.301 30.301 31.060 -0.759 RESID 11 (P): C 174.799 174.799 175.766 -0.967 RESID 11 (P): CA 61.382 61.382 61.809 -0.427 RESID 11 (P): CB 30.856 30.856 31.134 -0.278 RESID 12 (P): HA 4.420 4.420 4.457 -0.037 RESID 12 (P): C 177.050 177.050 176.744 0.306 RESID 12 (P): CA 62.755 62.755 62.145 0.610 RESID 12 (P): CB 31.867 31.867 32.416 -0.549 RESID 13 (L): N 122.277 122.277 121.901 0.376 RESID 13 (L): HA 4.318 4.318 4.311 0.007 RESID 13 (L): C 177.667 177.667 177.426 0.241 RESID 13 (L): CA 55.337 55.337 56.499 -1.162 RESID 13 (L): CB 42.132 42.132 42.176 -0.044 RESID 13 (L): H 8.390 8.390 8.286 0.104 RESID 14 (S): N 116.217 116.217 115.573 0.644 RESID 14 (S): HA 4.429 4.429 4.115 0.314 RESID 14 (S): C 175.007 175.007 174.650 0.357 RESID 14 (S): CA 58.305 58.305 58.269 0.036 RESID 14 (S): CB 63.438 63.438 62.695 0.743 RESID 14 (S): H 8.314 8.314 8.563 -0.249 RESID 15 (G): N 110.768 110.768 108.497 2.271 RESID 15 (G): C 174.457 174.457 173.504 0.953 RESID 15 (G): CA 45.504 45.504 45.045 0.459 RESID 15 (G): H 8.436 8.436 7.644 0.792 RESID 16 (G): N 108.501 108.501 107.714 0.787 RESID 16 (G): C 173.717 173.717 173.477 0.240 RESID 16 (G): CA 44.746 44.746 44.910 -0.164 RESID 16 (G): H 8.237 8.237 8.140 0.097 RESID 17 (L): N 122.717 122.717 120.371 2.346 RESID 17 (L): HA 4.572 4.572 4.690 -0.118 RESID 17 (L): C 175.465 175.465 175.356 0.109 RESID 17 (L): CA 53.334 53.334 53.113 0.221 RESID 17 (L): CB 41.527 41.527 41.923 -0.396 RESID 17 (L): H 8.180 8.180 8.034 0.146 RESID 18 (P): HA 4.425 4.425 4.472 -0.047 RESID 18 (P): C 177.505 177.505 176.825 0.680 RESID 18 (P): CA 63.535 63.535 63.033 0.502 RESID 18 (P): CB 31.827 31.827 32.081 -0.254 RESID 19 (G): N 109.845 109.845 108.163 1.682 RESID 19 (G): C 174.710 174.710 174.730 -0.020 RESID 19 (G): CA 45.378 45.378 44.605 0.772 RESID 19 (G): H 8.614 8.614 7.641 0.973 RESID 20 (T): N 112.697 112.697 110.805 1.892 RESID 20 (T): HA 4.362 4.362 4.578 -0.216 RESID 20 (T): C 174.913 174.913 175.776 -0.863 RESID 20 (T): CA 61.852 61.852 62.372 -0.520 RESID 20 (T): CB 69.803 69.803 69.132 0.671 RESID 20 (T): H 8.011 8.011 8.425 -0.414 RESID 21 (E): N 123.233 123.233 119.747 3.486 RESID 21 (E): HA 4.282 4.282 4.177 0.105 RESID 21 (E): C 176.296 176.296 176.784 -0.488 RESID 21 (E): CA 56.965 56.965 58.187 -1.222 RESID 21 (E): CB 29.941 29.941 29.245 0.696 RESID 21 (E): H 8.735 8.735 8.778 -0.043 RESID 22 (N): N 119.605 119.605 115.585 4.020 RESID 22 (N): HA 4.735 4.735 4.743 -0.008 RESID 22 (N): C 175.406 175.406 174.947 0.459 RESID 22 (N): CA 53.283 53.283 53.168 0.115 RESID 22 (N): CB 38.855 38.855 40.166 -1.311 RESID 22 (N): H 8.511 8.511 7.792 0.719 RESID 23 (S): N 116.810 116.810 114.914 1.896 RESID 23 (S): HA 4.411 4.411 4.695 -0.284 RESID 23 (S): C 174.597 174.597 173.406 1.191 RESID 23 (S): CA 58.700 58.700 57.042 1.658 RESID 23 (S): CB 63.811 63.811 64.726 -0.915 RESID 23 (S): H 8.335 8.335 7.639 0.696 RESID 24 (D): N 122.299 122.299 126.062 -3.763 RESID 24 (D): HA 4.574 4.574 4.394 0.180 RESID 24 (D): C 176.498 176.498 176.976 -0.478 RESID 24 (D): CA 54.905 54.905 56.036 -1.131 RESID 24 (D): CB 40.902 40.902 40.727 0.175 RESID 24 (D): H 8.456 8.456 8.961 -0.505 RESID 25 (Q): N 120.032 120.032 118.383 1.649 RESID 25 (Q): HA 4.237 4.237 4.146 0.091 RESID 25 (Q): C 176.011 176.011 177.922 -1.911 RESID 25 (Q): CA 56.173 56.173 56.913 -0.740 RESID 25 (Q): CB 29.127 29.127 28.770 0.357 RESID 25 (Q): H 8.188 8.188 7.601 0.587 RESID 26 (A): N 124.260 124.260 120.045 4.215 RESID 26 (A): HA 4.266 4.266 4.106 0.160 RESID 26 (A): C 178.001 178.001 176.358 1.643 RESID 26 (A): CA 52.623 52.623 53.976 -1.353 RESID 26 (A): CB 18.752 18.752 18.107 0.645 RESID 26 (A): H 8.242 8.242 7.905 0.337 RESID 27 (R): N 120.165 120.165 117.910 2.255 RESID 27 (R): HA 4.293 4.293 4.490 -0.197 RESID 27 (R): C 176.263 176.263 174.153 2.110 RESID 27 (R): CA 56.166 56.166 54.811 1.355 RESID 27 (R): CB 30.610 30.610 33.120 -2.510 RESID 27 (R): H 8.206 8.206 8.029 0.177 RESID 28 (D): N 120.786 120.786 119.747 1.039 RESID 28 (D): HA 4.578 4.578 4.506 0.072 RESID 28 (D): C 176.867 176.867 177.315 -0.448 RESID 28 (D): CA 54.304 54.304 54.890 -0.586 RESID 28 (D): CB 40.980 40.980 40.546 0.434 RESID 28 (D): H 8.318 8.318 8.568 -0.250 RESID 29 (G): N 109.645 109.645 114.999 -5.354 RESID 29 (G): C 174.550 174.550 174.509 0.041 RESID 29 (G): CA 45.371 45.371 46.046 -0.675 RESID 29 (G): H 8.381 8.381 8.637 -0.256 RESID 30 (T): N 113.478 113.478 114.709 -1.231 RESID 30 (T): HA 4.279 4.279 3.823 0.456 RESID 30 (T): C 174.550 174.550 173.787 0.763 RESID 30 (T): CA 62.197 62.197 62.539 -0.342 RESID 30 (T): CB 69.834 69.834 68.127 1.707 RESID 30 (T): H 8.118 8.118 8.204 -0.086 RESID 31 (L): N 125.438 125.438 116.468 8.970 RESID 31 (L): HA 4.605 4.605 4.107 0.498 RESID 31 (L): C 175.354 175.354 174.807 0.547 RESID 31 (L): CA 52.903 52.903 54.192 -1.289 RESID 31 (L): CB 41.753 41.753 41.316 0.437 RESID 31 (L): H 8.164 8.164 7.706 0.458 RESID 32 (P): HA 4.355 4.355 4.604 -0.249 RESID 32 (P): C 176.448 176.448 177.347 -0.899 RESID 32 (P): CA 63.183 63.183 62.407 0.776 RESID 32 (P): CB 31.672 31.672 32.781 -1.109 RESID 33 (Y): N 119.769 119.769 121.553 -1.784 RESID 33 (Y): HA 4.558 4.558 4.154 0.404 RESID 33 (Y): C 175.914 175.914 175.325 0.589 RESID 33 (Y): CA 57.839 57.839 60.536 -2.697 RESID 33 (Y): CB 38.335 38.335 38.684 -0.349 RESID 33 (Y): H 8.099 8.099 8.787 -0.688 RESID 34 (T): N 115.311 115.311 109.012 6.299 RESID 34 (T): HA 4.258 4.258 4.439 -0.181 RESID 34 (T): C 174.362 174.362 172.903 1.459 RESID 34 (T): CA 61.462 61.462 60.913 0.549 RESID 34 (T): CB 70.050 70.050 70.528 -0.478 RESID 34 (T): H 7.839 7.839 7.667 0.172 RESID 35 (K): N 122.839 122.839 121.394 1.445 RESID 35 (K): HA 4.192 4.192 4.347 -0.155 RESID 35 (K): CA 56.453 56.453 56.687 -0.234 RESID 35 (K): CB 32.750 32.750 31.443 1.307 RESID 35 (K): H 8.205 8.205 7.914 0.291 RESID 36 (D): HA 4.455 4.455 4.705 -0.250 RESID 36 (D): C 178.037 178.037 178.293 -0.256 RESID 36 (D): CA 57.893 57.893 56.232 1.661 RESID 36 (D): CB 42.373 42.373 40.563 1.810 RESID 36 (D): H 7.999 7.999 8.348 -0.349 RESID 37 (R): N 118.703 118.703 119.031 -0.328 RESID 37 (R): HA 3.801 3.801 3.993 -0.192 RESID 37 (R): C 178.008 178.008 178.106 -0.098 RESID 37 (R): CA 60.013 60.013 58.449 1.564 RESID 37 (R): CB 30.442 30.442 29.523 0.919 RESID 37 (R): H 8.917 8.917 8.134 0.783 RESID 38 (F): N 117.884 117.884 115.463 2.421 RESID 38 (F): HA 4.103 4.103 4.162 -0.059 RESID 38 (F): C 178.384 178.384 176.572 1.812 RESID 38 (F): CA 61.864 61.864 60.171 1.693 RESID 38 (F): CB 39.203 39.203 38.205 0.998 RESID 38 (F): H 7.572 7.572 7.142 0.430 RESID 39 (Y): N 117.866 117.866 115.194 2.672 RESID 39 (Y): HA 4.490 4.490 4.540 -0.050 RESID 39 (Y): C 179.544 179.544 176.822 2.722 RESID 39 (Y): CA 57.673 57.673 59.288 -1.615 RESID 39 (Y): CB 40.834 40.834 38.683 2.151 RESID 39 (Y): H 7.776 7.776 7.563 0.213 RESID 40 (L): N 119.124 119.124 119.765 -0.641 RESID 40 (L): HA 4.078 4.078 4.377 -0.299 RESID 40 (L): CA 58.104 58.104 56.502 1.602 RESID 40 (L): CB 40.334 40.334 42.853 -2.519 RESID 40 (L): H 8.987 8.987 7.643 1.344 RESID 41 (Q): C 173.826 173.826 173.587 0.239 RESID 41 (Q): CA 53.329 53.329 52.989 0.340 RESID 41 (Q): CB 29.121 29.121 31.109 -1.988 RESID 42 (P): HA 4.591 4.591 4.430 0.161 RESID 42 (P): C 176.576 176.576 175.706 0.870 RESID 42 (P): CA 63.414 63.414 62.808 0.606 RESID 42 (P): CB 32.219 32.219 32.739 -0.520 RESID 43 (L): N 123.140 123.140 121.068 2.072 RESID 43 (L): HA 4.950 4.950 4.681 0.269 RESID 43 (L): C 174.668 174.668 175.821 -1.153 RESID 43 (L): CA 51.693 51.693 52.690 -0.997 RESID 43 (L): CB 44.496 44.496 41.366 3.130 RESID 43 (L): H 8.436 8.436 8.215 0.221 RESID 44 (P): C 175.261 175.261 176.409 -1.148 RESID 44 (P): CA 61.348 61.348 61.268 0.080 RESID 44 (P): CB 30.811 30.811 31.494 -0.683 RESID 45 (P): HA 3.991 3.991 4.320 -0.329 RESID 45 (P): C 178.342 178.342 178.060 0.282 RESID 45 (P): CA 66.710 66.710 64.981 1.729 RESID 45 (P): CB 32.245 32.245 31.642 0.603 RESID 46 (T): N 113.415 113.415 111.371 2.044 RESID 46 (T): HA 3.987 3.987 4.099 -0.112 RESID 46 (T): C 176.671 176.671 176.657 0.014 RESID 46 (T): CA 66.476 66.476 66.303 0.173 RESID 46 (T): CB 67.881 67.881 67.988 -0.107 RESID 46 (T): H 8.726 8.726 8.393 0.333 RESID 47 (E): N 122.656 122.656 121.803 0.853 RESID 47 (E): HA 4.151 4.151 4.070 0.081 RESID 47 (E): C 179.288 179.288 178.399 0.889 RESID 47 (E): CA 59.399 59.399 58.573 0.826 RESID 47 (E): CB 30.240 30.240 29.179 1.061 RESID 47 (E): H 7.788 7.788 7.748 0.040 RESID 48 (A): N 125.745 125.745 122.159 3.586 RESID 48 (A): HA 3.988 3.988 4.029 -0.041 RESID 48 (A): C 179.169 179.169 179.150 0.019 RESID 48 (A): CA 55.177 55.177 55.000 0.177 RESID 48 (A): CB 18.095 18.095 18.249 -0.154 RESID 48 (A): H 9.216 9.216 7.591 1.625 RESID 49 (A): N 118.860 118.860 120.935 -2.075 RESID 49 (A): HA 3.861 3.861 4.013 -0.152 RESID 49 (A): C 178.795 178.795 179.915 -1.120 RESID 49 (A): CA 55.351 55.351 55.031 0.321 RESID 49 (A): CB 17.829 17.829 18.089 -0.260 RESID 49 (A): H 7.876 7.876 7.827 0.049 RESID 50 (Q): N 114.588 114.588 117.473 -2.885 RESID 50 (Q): HA 4.083 4.083 4.033 0.050 RESID 50 (Q): C 178.779 178.779 178.873 -0.094 RESID 50 (Q): CA 58.164 58.164 58.544 -0.380 RESID 50 (Q): CB 27.727 27.727 28.264 -0.537 RESID 50 (Q): H 7.077 7.077 7.525 -0.448 RESID 51 (R): N 122.658 122.658 119.262 3.396 RESID 51 (R): HA 4.130 4.130 4.112 0.018 RESID 51 (R): C 178.701 178.701 178.584 0.117 RESID 51 (R): CA 60.411 60.411 58.910 1.502 RESID 51 (R): CB 29.239 29.239 30.140 -0.901 RESID 51 (R): H 8.050 8.050 7.849 0.201 RESID 52 (A): N 122.617 122.617 121.589 1.028 RESID 52 (A): HA 4.198 4.198 4.217 -0.019 RESID 52 (A): C 179.455 179.455 179.129 0.326 RESID 52 (A): CA 54.248 54.248 54.929 -0.681 RESID 52 (A): CB 17.359 17.359 18.478 -1.119 RESID 52 (A): H 8.776 8.776 8.380 0.396 RESID 53 (K): N 115.660 115.660 118.084 -2.424 RESID 53 (K): HA 3.809 3.809 4.104 -0.295 RESID 53 (K): C 179.741 179.741 178.467 1.274 RESID 53 (K): CA 60.418 60.418 59.040 1.378 RESID 53 (K): CB 32.119 32.119 31.678 0.441 RESID 53 (K): H 7.559 7.559 7.762 -0.203 RESID 54 (V): N 121.965 121.965 120.232 1.733 RESID 54 (V): HA 3.742 3.742 3.818 -0.076 RESID 54 (V): C 179.383 179.383 177.671 1.712 RESID 54 (V): CA 66.732 66.732 65.890 0.842 RESID 54 (V): CB 31.122 31.122 31.228 -0.106 RESID 54 (V): H 7.532 7.532 7.739 -0.207 RESID 55 (S): N 118.423 118.423 116.775 1.648 RESID 55 (S): HA 4.189 4.189 4.182 0.007 RESID 55 (S): C 176.311 176.311 176.748 -0.437 RESID 55 (S): CA 62.031 62.031 61.828 0.203 RESID 55 (S): CB 62.481 62.481 63.024 -0.543 RESID 55 (S): H 8.796 8.796 8.157 0.639 RESID 56 (A): N 121.540 121.540 123.841 -2.301 RESID 56 (A): HA 3.988 3.988 4.217 -0.229 RESID 56 (A): C 178.860 178.860 179.607 -0.747 RESID 56 (A): CA 55.387 55.387 54.984 0.403 RESID 56 (A): CB 17.976 17.976 18.362 -0.386 RESID 56 (A): H 8.946 8.946 8.237 0.709 RESID 57 (S): N 113.374 113.374 114.368 -0.994 RESID 57 (S): HA 4.383 4.383 4.337 0.046 RESID 57 (S): C 177.322 177.322 176.616 0.706 RESID 57 (S): CA 62.036 62.036 61.945 0.091 RESID 57 (S): CB 62.812 62.812 62.995 -0.183 RESID 57 (S): H 7.914 7.914 7.912 0.002 RESID 58 (E): N 121.798 121.798 120.166 1.632 RESID 58 (E): HA 4.157 4.157 4.168 -0.011 RESID 58 (E): C 180.669 180.669 178.482 2.187 RESID 58 (E): CA 59.268 59.268 58.859 0.409 RESID 58 (E): CB 32.639 32.639 29.533 3.106 RESID 58 (E): H 8.141 8.141 8.128 0.013 RESID 59 (I): N 122.257 122.257 118.536 3.721 RESID 59 (I): HA 3.788 3.788 3.854 -0.066 RESID 59 (I): C 177.566 177.566 178.202 -0.636 RESID 59 (I): CA 65.564 65.564 64.326 1.238 RESID 59 (I): CB 36.539 36.539 37.976 -1.437 RESID 59 (I): H 8.048 8.048 7.295 0.753 RESID 60 (L): N 117.387 117.387 119.940 -2.553 RESID 60 (L): HA 4.182 4.182 4.289 -0.107 RESID 60 (L): C 180.571 180.571 178.889 1.682 RESID 60 (L): CA 57.879 57.879 57.123 0.756 RESID 60 (L): CB 40.654 40.654 41.410 -0.756 RESID 60 (L): H 7.680 7.680 7.594 0.086 RESID 61 (N): N 115.815 115.815 117.996 -2.181 RESID 61 (N): HA 4.878 4.878 4.515 0.363 RESID 61 (N): C 176.499 176.499 176.995 -0.496 RESID 61 (N): CA 54.041 54.041 55.169 -1.128 RESID 61 (N): CB 38.248 38.248 38.418 -0.170 RESID 61 (N): H 7.649 7.649 7.947 -0.298 RESID 62 (V): N 113.212 113.212 115.382 -2.170 RESID 62 (V): HA 4.478 4.478 4.070 0.408 RESID 62 (V): C 177.001 177.001 177.380 -0.379 RESID 62 (V): CA 63.379 63.379 64.309 -0.930 RESID 62 (V): CB 31.839 31.839 31.461 0.378 RESID 62 (V): H 8.077 8.077 7.489 0.588 RESID 63 (K): N 122.802 122.802 121.494 1.308 RESID 63 (K): HA 3.284 3.284 3.763 -0.479 RESID 63 (K): C 177.215 177.215 178.201 -0.986 RESID 63 (K): CA 58.637 58.637 59.099 -0.462 RESID 63 (K): CB 31.376 31.376 31.544 -0.168 RESID 63 (K): H 7.065 7.065 7.613 -0.548 RESID 64 (Q): N 115.109 115.109 117.048 -1.939 RESID 64 (Q): HA 4.067 4.067 3.947 0.120 RESID 64 (Q): C 177.275 177.275 178.650 -1.375 RESID 64 (Q): CA 58.142 58.142 57.989 0.152 RESID 64 (Q): CB 27.096 27.096 27.843 -0.747 RESID 64 (Q): H 7.633 7.633 7.437 0.196 RESID 65 (F): N 117.172 117.172 118.217 -1.045 RESID 65 (F): HA 4.327 4.327 4.266 0.061 RESID 65 (F): C 177.929 177.929 177.363 0.566 RESID 65 (F): CA 58.959 58.959 61.083 -2.124 RESID 65 (F): CB 39.117 39.117 38.304 0.813 RESID 65 (F): H 7.171 7.171 8.016 -0.845 RESID 66 (I): N 120.163 120.163 120.626 -0.463 RESID 66 (I): HA 3.263 3.263 3.682 -0.419 RESID 66 (I): C 174.811 174.811 178.496 -3.685 RESID 66 (I): CA 65.540 65.540 65.302 0.238 RESID 66 (I): CB 37.624 37.624 37.539 0.085 RESID 66 (I): H 7.381 7.381 7.774 -0.393 RESID 67 (D): N 112.431 112.431 120.026 -7.595 RESID 67 (D): HA 4.223 4.223 4.345 -0.122 RESID 67 (D): C 177.672 177.672 177.311 0.361 RESID 67 (D): CA 57.242 57.242 56.723 0.519 RESID 67 (D): CB 39.807 39.807 40.254 -0.447 RESID 67 (D): H 7.014 7.014 7.671 -0.657 RESID 68 (R): N 113.824 113.824 117.986 -4.162 RESID 68 (R): HA 4.257 4.257 4.193 0.064 RESID 68 (R): C 174.692 174.692 176.120 -1.428 RESID 68 (R): CA 55.374 55.374 55.106 0.268 RESID 68 (R): CB 31.191 31.191 30.486 0.705 RESID 68 (R): H 6.901 6.901 7.724 -0.823 RESID 69 (K): N 118.878 118.878 116.482 2.396 RESID 69 (K): HA 4.238 4.238 3.014 1.224 RESID 69 (K): C 174.137 174.137 174.997 -0.860 RESID 69 (K): CA 56.617 56.617 56.878 -0.261 RESID 69 (K): CB 28.499 28.499 30.433 -1.934 RESID 69 (K): H 7.576 7.576 7.518 0.058 RESID 70 (A): N 122.931 122.931 121.183 1.748 RESID 70 (A): HA 4.576 4.576 4.281 0.295 RESID 70 (A): C 177.429 177.429 177.430 -0.001 RESID 70 (A): CA 48.979 48.979 50.451 -1.472 RESID 70 (A): CB 17.116 17.116 17.161 -0.045 RESID 70 (A): H 8.021 8.021 7.929 0.092 RESID 71 (W): N 119.538 119.538 123.248 -3.710 RESID 71 (W): HA 4.464 4.464 4.293 0.171 RESID 71 (W): C 175.088 175.088 176.401 -1.313 RESID 71 (W): CA 61.247 61.247 60.499 0.748 RESID 71 (W): CB 27.683 27.683 27.305 0.378 RESID 71 (W): H 7.039 7.039 7.138 -0.099 RESID 72 (P): C 179.767 179.767 177.715 2.052 RESID 72 (P): CA 65.943 65.943 65.147 0.796 RESID 72 (P): CB 29.987 29.987 31.254 -1.267 RESID 74 (L): HA 3.888 3.888 3.721 0.167 RESID 74 (L): CA 53.960 53.960 57.875 -3.915 RESID 74 (L): CB 42.570 42.570 41.668 0.902 RESID 74 (L): H 7.243 7.243 8.427 -1.184 RESID 75 (Q): N 112.641 112.641 115.832 -3.191 RESID 75 (Q): HA 3.960 3.960 3.996 -0.036 RESID 75 (Q): C 177.566 177.566 177.230 0.336 RESID 75 (Q): CA 62.216 62.216 58.165 4.051 RESID 75 (Q): H 7.778 7.778 8.034 -0.256 RESID 76 (N): N 122.906 122.906 118.268 4.638 RESID 76 (N): HA 4.476 4.476 4.490 -0.014 RESID 76 (N): C 179.848 179.848 177.157 2.691 RESID 76 (N): CA 58.720 58.720 55.859 2.861 RESID 76 (N): CB 36.814 36.814 39.157 -2.343 RESID 76 (N): H 7.840 7.840 7.554 0.286 RESID 77 (D): N 122.220 122.220 122.143 0.077 RESID 77 (D): HA 4.456 4.456 4.359 0.097 RESID 77 (D): C 178.326 178.326 178.744 -0.418 RESID 77 (D): CA 58.238 58.238 58.221 0.017 RESID 77 (D): CB 41.976 41.976 40.685 1.291 RESID 77 (D): H 8.751 8.751 8.346 0.405 RESID 78 (L): N 117.943 117.943 119.613 -1.670 RESID 78 (L): HA 4.011 4.011 3.938 0.073 RESID 78 (L): C 178.037 178.037 178.772 -0.735 RESID 78 (L): CA 58.337 58.337 58.684 -0.347 RESID 78 (L): CB 43.220 43.220 41.940 1.280 RESID 78 (L): H 8.679 8.679 8.137 0.542 RESID 79 (R): N 115.864 115.864 118.608 -2.744 RESID 79 (R): HA 3.986 3.986 3.970 0.016 RESID 79 (R): C 179.640 179.640 178.801 0.839 RESID 79 (R): CA 59.449 59.449 59.071 0.378 RESID 79 (R): CB 30.038 30.038 29.947 0.091 RESID 79 (R): H 8.019 8.019 7.437 0.582 RESID 80 (L): N 120.372 120.372 121.640 -1.268 RESID 80 (L): HA 3.921 3.921 3.729 0.192 RESID 80 (L): C 178.661 178.661 178.882 -0.221 RESID 80 (L): CA 57.886 57.886 58.149 -0.263 RESID 80 (L): CB 42.408 42.408 41.479 0.929 RESID 80 (L): H 7.417 7.417 8.363 -0.946 RESID 81 (R): N 114.977 114.977 118.030 -3.053 RESID 81 (R): HA 3.915 3.915 4.263 -0.348 RESID 81 (R): C 179.411 179.411 178.575 0.836 RESID 81 (R): CA 57.912 57.912 58.222 -0.310 RESID 81 (R): CB 29.374 29.374 29.255 0.119 RESID 81 (R): H 8.397 8.397 8.671 -0.274 RESID 82 (A): N 119.805 119.805 122.204 -2.399 RESID 82 (A): HA 4.181 4.181 3.968 0.213 RESID 82 (A): C 179.414 179.414 179.943 -0.529 RESID 82 (A): CA 55.488 55.488 54.918 0.570 RESID 82 (A): CB 18.698 18.698 17.481 1.217 RESID 82 (A): H 9.140 9.140 8.109 1.031 RESID 83 (S): N 114.702 114.702 115.878 -1.176 RESID 83 (S): HA 4.253 4.253 4.177 0.076 RESID 83 (S): C 179.787 179.787 176.765 3.022 RESID 83 (S): CA 61.927 61.927 62.404 -0.477 RESID 83 (S): CB 62.704 62.704 63.020 -0.316 RESID 83 (S): H 7.751 7.751 7.916 -0.165 RESID 84 (Y): N 113.337 113.337 121.033 -7.696 RESID 84 (Y): HA 3.286 3.286 4.439 -1.153 RESID 84 (Y): C 175.253 175.253 178.107 -2.854 RESID 84 (Y): CA 59.142 59.142 60.728 -1.587 RESID 84 (Y): CB 42.023 42.023 37.961 4.062 RESID 84 (Y): H 7.045 7.045 7.748 -0.703 RESID 85 (L): N 121.592 121.592 121.293 0.299 RESID 85 (L): HA 3.793 3.793 4.261 -0.468 RESID 85 (L): C 177.337 177.337 178.666 -1.329 RESID 85 (L): CA 59.137 59.137 57.550 1.587 RESID 85 (L): CB 41.724 41.724 41.785 -0.061 RESID 85 (L): H 7.817 7.817 8.509 -0.692 RESID 86 (R): N 115.275 115.275 120.163 -4.888 RESID 86 (R): HA 3.836 3.836 3.957 -0.121 RESID 86 (R): C 178.060 178.060 178.591 -0.531 RESID 86 (R): CA 60.211 60.211 59.022 1.189 RESID 86 (R): CB 30.005 30.005 29.501 0.504 RESID 86 (R): H 8.091 8.091 8.389 -0.298 RESID 87 (Y): N 115.945 115.945 118.164 -2.219 RESID 87 (Y): HA 4.340 4.340 4.298 0.042 RESID 87 (Y): C 177.599 177.599 178.366 -0.767 RESID 87 (Y): CA 56.443 56.443 61.456 -5.013 RESID 87 (Y): CB 38.864 38.864 37.935 0.929 RESID 87 (Y): H 8.164 8.164 7.983 0.181 RESID 88 (D): N 120.649 120.649 120.685 -0.036 RESID 88 (D): HA 4.440 4.440 4.436 0.004 RESID 88 (D): C 178.265 178.265 178.908 -0.643 RESID 88 (D): CA 57.924 57.924 57.868 0.056 RESID 88 (D): CB 42.144 42.144 40.688 1.456 RESID 88 (D): H 8.021 8.021 8.321 -0.300 RESID 89 (L): N 118.115 118.115 120.731 -2.616 RESID 89 (L): HA 4.003 4.003 3.892 0.111 RESID 89 (L): C 178.075 178.075 178.676 -0.601 RESID 89 (L): CA 58.794 58.794 58.194 0.599 RESID 89 (L): CB 42.181 42.181 41.852 0.329 RESID 89 (L): H 8.665 8.665 8.811 -0.146 RESID 90 (K): N 115.802 115.802 117.125 -1.323 RESID 90 (K): HA 3.980 3.980 4.082 -0.102 RESID 90 (K): C 179.669 179.669 178.344 1.325 RESID 90 (K): CA 60.118 60.118 59.031 1.087 RESID 90 (K): CB 31.763 31.763 32.017 -0.254 RESID 90 (K): H 8.002 8.002 8.005 -0.003 RESID 91 (T): N 117.273 117.273 114.569 2.704 RESID 91 (T): HA 3.838 3.838 4.315 -0.477 RESID 91 (T): C 179.536 179.536 176.696 2.840 RESID 91 (T): CA 66.719 66.719 65.441 1.278 RESID 91 (T): CB 68.426 68.426 69.334 -0.908 RESID 91 (T): H 7.365 7.365 7.550 -0.185 RESID 92 (V): N 118.866 118.866 123.277 -4.411 RESID 92 (V): HA 3.419 3.419 3.651 -0.232 RESID 92 (V): C 178.807 178.807 178.135 0.672 RESID 92 (V): CA 67.210 67.210 66.549 0.661 RESID 92 (V): CB 32.308 32.308 31.666 0.641 RESID 92 (V): H 7.964 7.964 7.934 0.030 RESID 93 (I): N 118.869 118.869 115.190 3.679 RESID 93 (I): HA 3.378 3.378 3.712 -0.334 RESID 93 (I): C 178.037 178.037 177.566 0.471 RESID 93 (I): CA 66.531 66.531 64.349 2.182 RESID 93 (I): CB 38.361 38.361 37.088 1.273 RESID 93 (I): H 8.976 8.976 8.544 0.432 RESID 94 (S): N 112.225 112.225 116.445 -4.220 RESID 94 (S): HA 4.195 4.195 4.129 0.066 RESID 94 (S): C 174.264 174.264 175.925 -1.661 RESID 94 (S): CA 61.516 61.516 61.265 0.251 RESID 94 (S): CB 62.949 62.949 63.103 -0.154 RESID 94 (S): H 7.757 7.757 7.805 -0.048 RESID 95 (A): N 121.015 121.015 123.335 -2.320 RESID 95 (A): HA 4.556 4.556 4.253 0.303 RESID 95 (A): C 177.789 177.789 177.934 -0.145 RESID 95 (A): CA 51.612 51.612 53.234 -1.622 RESID 95 (A): CB 19.864 19.864 18.992 0.872 RESID 95 (A): H 7.159 7.159 7.573 -0.414 RESID 96 (K): N 120.570 120.570 120.421 0.149 RESID 96 (K): HA 3.883 3.883 4.560 -0.677 RESID 96 (K): C 174.077 174.077 174.123 -0.046 RESID 96 (K): CA 53.400 53.400 54.577 -1.177 RESID 96 (K): CB 32.224 32.224 32.172 0.052 RESID 96 (K): H 7.439 7.439 7.367 0.072 RESID 97 (P): HA 4.548 4.548 4.486 0.062 RESID 97 (P): C 177.275 177.275 177.420 -0.145 RESID 97 (P): CA 62.529 62.529 62.347 0.182 RESID 97 (P): CB 32.498 32.498 32.884 -0.386 RESID 98 (K): N 120.567 120.567 120.877 -0.310 RESID 98 (K): HA 3.842 3.842 3.879 -0.037 RESID 98 (K): C 178.098 178.098 178.736 -0.638 RESID 98 (K): CA 60.907 60.907 60.147 0.760 RESID 98 (K): CB 32.911 32.911 31.998 0.913 RESID 98 (K): H 8.627 8.627 8.656 -0.029 RESID 99 (D): N 117.836 117.836 117.077 0.759 RESID 99 (D): HA 4.491 4.491 4.518 -0.027 RESID 99 (D): C 178.051 178.051 178.481 -0.430 RESID 99 (D): CA 57.211 57.211 56.982 0.229 RESID 99 (D): CB 39.740 39.740 40.311 -0.571 RESID 99 (D): H 8.946 8.946 8.391 0.555 RESID 100 (E): N 120.622 120.622 119.629 0.993 RESID 100 (E): HA 4.331 4.331 4.082 0.249 RESID 100 (E): C 178.194 178.194 178.878 -0.684 RESID 100 (E): CA 57.991 57.991 59.276 -1.285 RESID 100 (E): CB 31.097 31.097 29.233 1.864 RESID 100 (E): H 7.844 7.844 8.557 -0.713 RESID 101 (K): N 120.722 120.722 119.354 1.368 RESID 101 (K): HA 3.845 3.845 4.002 -0.157 RESID 101 (K): C 178.250 178.250 178.749 -0.499 RESID 101 (K): CA 60.617 60.617 59.625 0.992 RESID 101 (K): CB 32.857 32.857 32.438 0.419 RESID 101 (K): H 8.340 8.340 8.510 -0.170 RESID 102 (K): N 117.984 117.984 119.350 -1.366 RESID 102 (K): HA 4.118 4.118 4.113 0.005 RESID 102 (K): C 179.027 179.027 178.307 0.720 RESID 102 (K): CA 59.678 59.678 58.987 0.691 RESID 102 (K): CB 32.471 32.471 32.252 0.219 RESID 102 (K): H 7.837 7.837 7.547 0.290 RESID 103 (S): N 113.241 113.241 116.355 -3.114 RESID 103 (S): HA 4.307 4.307 4.115 0.192 RESID 103 (S): C 177.670 177.670 176.763 0.907 RESID 103 (S): CA 61.695 61.695 61.687 0.008 RESID 103 (S): CB 62.531 62.531 63.003 -0.472 RESID 103 (S): H 7.995 7.995 8.206 -0.211 RESID 104 (L): N 121.281 121.281 121.386 -0.105 RESID 104 (L): HA 4.242 4.242 3.995 0.247 RESID 104 (L): C 179.883 179.883 178.895 0.988 RESID 104 (L): CA 57.958 57.958 57.916 0.042 RESID 104 (L): CB 41.934 41.934 41.901 0.033 RESID 104 (L): H 8.066 8.066 8.605 -0.539 RESID 105 (Q): N 122.396 122.396 118.522 3.874 RESID 105 (Q): HA 4.069 4.069 3.943 0.126 RESID 105 (Q): C 178.833 178.833 178.530 0.303 RESID 105 (Q): CA 59.586 59.586 59.050 0.536 RESID 105 (Q): CB 28.160 28.160 28.300 -0.140 RESID 105 (Q): H 8.965 8.965 7.664 1.301 RESID 106 (E): N 120.590 120.590 120.655 -0.065 RESID 106 (E): HA 4.138 4.138 4.085 0.053 RESID 106 (E): C 179.631 179.631 179.199 0.432 RESID 106 (E): CA 59.582 59.582 58.960 0.622 RESID 106 (E): CB 29.476 29.476 29.178 0.298 RESID 106 (E): H 8.199 8.199 8.011 0.188 RESID 107 (L): N 119.888 119.888 119.955 -0.067 RESID 107 (L): HA 4.150 4.150 4.056 0.094 RESID 107 (L): C 179.661 179.661 179.255 0.406 RESID 107 (L): CA 57.706 57.706 58.142 -0.436 RESID 107 (L): CB 42.464 42.464 41.586 0.878 RESID 107 (L): H 7.953 7.953 8.055 -0.102 RESID 108 (T): N 115.260 115.260 115.320 -0.060 RESID 108 (T): HA 4.299 4.299 3.918 0.381 RESID 108 (T): C 176.166 176.166 176.790 -0.624 RESID 108 (T): CA 67.673 67.673 67.096 0.577 RESID 108 (T): CB 67.465 67.465 68.056 -0.591 RESID 108 (T): H 8.645 8.645 8.383 0.262 RESID 109 (S): N 118.325 118.325 116.663 1.662 RESID 109 (S): HA 4.151 4.151 4.029 0.122 RESID 109 (S): C 177.444 177.444 176.188 1.256 RESID 109 (S): CA 61.720 61.720 60.903 0.817 RESID 109 (S): CB 62.277 62.277 62.959 -0.682 RESID 109 (S): H 8.285 8.285 8.084 0.201 RESID 110 (K): N 122.423 122.423 122.298 0.125 RESID 110 (K): HA 4.128 4.128 4.053 0.075 RESID 110 (K): C 178.884 178.884 178.999 -0.115 RESID 110 (K): CA 59.819 59.819 59.252 0.567 RESID 110 (K): CB 32.401 32.401 32.517 -0.116 RESID 110 (K): H 7.582 7.582 7.859 -0.277 RESID 111 (L): N 120.270 120.270 119.866 0.404 RESID 111 (L): HA 4.086 4.086 4.116 -0.030 RESID 111 (L): C 177.917 177.917 178.791 -0.874 RESID 111 (L): CA 57.832 57.832 57.862 -0.030 RESID 111 (L): CB 41.085 41.085 42.304 -1.219 RESID 111 (L): H 7.947 7.947 8.410 -0.463 RESID 112 (F): N 116.713 116.713 116.544 0.169 RESID 112 (F): HA 4.296 4.296 4.315 -0.019 RESID 112 (F): C 177.965 177.965 177.754 0.211 RESID 112 (F): CA 62.640 62.640 60.006 2.634 RESID 112 (F): CB 37.213 37.213 37.835 -0.622 RESID 112 (F): H 8.697 8.697 7.993 0.704 RESID 113 (S): N 116.862 116.862 114.491 2.371 RESID 113 (S): HA 4.470 4.470 4.239 0.231 RESID 113 (S): C 176.759 176.759 176.621 0.138 RESID 113 (S): CA 62.121 62.121 61.698 0.423 RESID 113 (S): CB 62.139 62.139 62.758 -0.619 RESID 113 (S): H 8.110 8.110 7.719 0.391 RESID 114 (S): N 119.109 119.109 117.865 1.244 RESID 114 (S): HA 4.295 4.295 4.202 0.093 RESID 114 (S): C 176.318 176.318 176.638 -0.320 RESID 114 (S): CA 62.939 62.939 61.495 1.444 RESID 114 (S): CB 63.178 63.178 62.803 0.376 RESID 114 (S): H 8.165 8.165 7.653 0.512 RESID 115 (I): N 123.838 123.838 122.886 0.952 RESID 115 (I): HA 3.641 3.641 3.758 -0.117 RESID 115 (I): C 179.528 179.528 177.755 1.773 RESID 115 (I): CA 66.148 66.148 63.380 2.768 RESID 115 (I): CB 37.727 37.727 36.649 1.078 RESID 115 (I): H 8.135 8.135 7.519 0.616 RESID 116 (D): N 120.581 120.581 120.461 0.120 RESID 116 (D): HA 4.439 4.439 4.350 0.089 RESID 116 (D): C 179.669 179.669 178.440 1.229 RESID 116 (D): CA 57.699 57.699 57.607 0.092 RESID 116 (D): CB 39.584 39.584 41.034 -1.450 RESID 116 (D): H 8.131 8.131 8.122 0.009 RESID 117 (N): N 119.439 119.439 118.683 0.756 RESID 117 (N): HA 4.320 4.320 4.269 0.051 RESID 117 (N): C 177.334 177.334 177.319 0.015 RESID 117 (N): CA 55.653 55.653 56.513 -0.860 RESID 117 (N): CB 36.116 36.116 38.274 -2.158 RESID 117 (N): H 7.953 7.953 7.735 0.218 RESID 118 (L): N 125.510 125.510 121.564 3.946 RESID 118 (L): HA 4.244 4.244 4.237 0.007 RESID 118 (L): C 176.811 176.811 178.088 -1.277 RESID 118 (L): CA 57.769 57.769 58.042 -0.273 RESID 118 (L): CB 40.877 40.877 42.118 -1.241 RESID 118 (L): H 8.352 8.352 8.231 0.121 RESID 119 (D): N 120.222 120.222 120.154 0.068 RESID 119 (D): HA 4.125 4.125 4.292 -0.167 RESID 119 (D): C 178.310 178.310 177.989 0.321 RESID 119 (D): CA 57.940 57.940 57.479 0.461 RESID 119 (D): CB 41.848 41.848 40.692 1.156 RESID 119 (D): H 8.579 8.579 8.508 0.071 RESID 120 (H): N 117.587 117.587 119.048 -1.461 RESID 120 (H): HA 4.115 4.115 4.257 -0.142 RESID 120 (H): C 176.573 176.573 177.681 -1.108 RESID 120 (H): CA 60.844 60.844 59.992 0.852 RESID 120 (H): CB 29.010 29.010 29.658 -0.648 RESID 120 (H): H 8.170 8.170 8.293 -0.123 RESID 121 (A): N 121.398 121.398 121.482 -0.084 RESID 121 (A): HA 3.994 3.994 4.034 -0.040 RESID 121 (A): C 178.239 178.239 178.978 -0.739 RESID 121 (A): CA 54.800 54.800 55.186 -0.386 RESID 121 (A): CB 17.844 17.844 18.238 -0.394 RESID 121 (A): H 8.168 8.168 8.422 -0.254 RESID 122 (A): N 117.609 117.609 121.213 -3.604 RESID 122 (A): HA 3.871 3.871 3.939 -0.069 RESID 122 (A): C 179.738 179.738 180.041 -0.303 RESID 122 (A): CA 54.459 54.459 55.053 -0.594 RESID 122 (A): CB 19.320 19.320 18.400 0.920 RESID 122 (A): H 7.822 7.822 8.223 -0.401 RESID 123 (K): N 122.148 122.148 119.005 3.143 RESID 123 (K): HA 3.811 3.811 3.964 -0.153 RESID 123 (K): C 178.828 178.828 178.081 0.747 RESID 123 (K): CA 59.565 59.565 58.765 0.800 RESID 123 (K): CB 32.068 32.068 32.583 -0.515 RESID 123 (K): H 8.062 8.062 8.116 -0.054 RESID 124 (I): N 108.686 108.686 118.321 -9.635 RESID 124 (I): HA 4.128 4.128 3.935 0.193 RESID 124 (I): C 174.838 174.838 174.948 -0.110 RESID 124 (I): CA 61.063 61.063 60.167 0.896 RESID 124 (I): CB 37.200 37.200 38.061 -0.861 RESID 124 (I): H 7.457 7.457 7.666 -0.209 RESID 125 (K): N 120.011 120.011 118.587 1.424 RESID 125 (K): HA 4.294 4.294 2.527 1.767 RESID 125 (K): C 174.814 174.814 174.936 -0.122 RESID 125 (K): CA 55.940 55.940 57.081 -1.141 RESID 125 (K): CB 28.903 28.903 29.633 -0.730 RESID 125 (K): H 7.121 7.121 7.032 0.089 RESID 126 (S): N 111.274 111.274 115.680 -4.406 RESID 126 (S): HA 5.103 5.103 4.832 0.271 RESID 126 (S): C 173.482 173.482 173.719 -0.237 RESID 126 (S): CA 53.133 53.133 55.869 -2.736 RESID 126 (S): CB 63.518 63.518 63.807 -0.289 RESID 126 (S): H 7.274 7.274 7.933 -0.659 RESID 127 (P): HA 4.480 4.480 4.450 0.030 RESID 127 (P): C 179.083 179.083 178.995 0.088 RESID 127 (P): CA 65.872 65.872 65.217 0.655 RESID 127 (P): CB 32.537 32.537 32.364 0.173 RESID 128 (T): N 109.654 109.654 115.069 -5.415 RESID 128 (T): HA 4.145 4.145 4.031 0.114 RESID 128 (T): C 178.503 178.503 176.527 1.976 RESID 128 (T): CA 65.146 65.146 66.414 -1.268 RESID 128 (T): CB 67.844 67.844 68.498 -0.654 RESID 128 (T): H 7.833 7.833 8.581 -0.748 RESID 129 (E): N 122.672 122.672 121.185 1.487 RESID 129 (E): HA 4.096 4.096 3.939 0.157 RESID 129 (E): C 178.122 178.122 177.944 0.178 RESID 129 (E): CA 58.732 58.732 59.318 -0.586 RESID 129 (E): CB 30.403 30.403 28.239 2.163 RESID 129 (E): H 8.077 8.077 8.378 -0.301 RESID 130 (A): N 122.154 122.154 123.554 -1.400 RESID 130 (A): HA 4.060 4.060 4.238 -0.178 RESID 130 (A): C 179.145 179.145 179.741 -0.596 RESID 130 (A): CA 55.514 55.514 55.600 -0.086 RESID 130 (A): CB 18.188 18.188 18.431 -0.243 RESID 130 (A): H 8.733 8.733 8.096 0.637 RESID 131 (E): N 117.714 117.714 118.261 -0.547 RESID 131 (E): HA 4.073 4.073 4.154 -0.081 RESID 131 (E): C 179.714 179.714 179.053 0.661 RESID 131 (E): CA 60.181 60.181 59.309 0.872 RESID 131 (E): CB 29.454 29.454 29.610 -0.156 RESID 131 (E): H 8.348 8.348 8.471 -0.123 RESID 132 (K): N 120.922 120.922 121.509 -0.587 RESID 132 (K): HA 4.042 4.042 4.060 -0.018 RESID 132 (K): C 180.047 180.047 179.176 0.871 RESID 132 (K): CA 59.034 59.034 58.767 0.268 RESID 132 (K): CB 32.176 32.176 31.929 0.247 RESID 132 (K): H 7.595 7.595 7.851 -0.256 RESID 133 (Y): N 116.687 116.687 118.830 -2.143 RESID 133 (Y): HA 4.475 4.475 4.537 -0.062 RESID 133 (Y): C 179.167 179.167 178.664 0.503 RESID 133 (Y): CA 62.581 62.581 59.722 2.859 RESID 133 (Y): CB 36.957 36.957 37.880 -0.923 RESID 133 (Y): H 8.568 8.568 8.329 0.239 RESID 134 (Y): N 126.966 126.966 122.046 4.920 RESID 134 (Y): HA 4.180 4.180 4.222 -0.042 RESID 134 (Y): C 176.382 176.382 177.599 -1.217 RESID 134 (Y): CA 63.329 63.329 61.282 2.047 RESID 134 (Y): CB 38.054 38.054 38.081 -0.027 RESID 134 (Y): H 9.591 9.591 8.648 0.943 RESID 135 (G): N 106.437 106.437 106.012 0.425 RESID 135 (G): C 177.239 177.239 176.061 1.178 RESID 135 (G): CA 47.426 47.426 46.773 0.653 RESID 135 (G): H 8.182 8.182 8.592 -0.410 RESID 136 (Q): N 119.338 119.338 121.593 -2.255 RESID 136 (Q): HA 4.150 4.150 3.996 0.154 RESID 136 (Q): C 177.682 177.682 178.813 -1.131 RESID 136 (Q): CA 59.093 59.093 58.930 0.163 RESID 136 (Q): CB 28.789 28.789 28.868 -0.079 RESID 136 (Q): H 7.615 7.615 8.057 -0.442 RESID 137 (T): N 118.566 118.566 117.780 0.786 RESID 137 (T): HA 4.131 4.131 4.002 0.129 RESID 137 (T): C 177.307 177.307 176.344 0.963 RESID 137 (T): CA 68.317 68.317 66.990 1.327 RESID 137 (T): CB 67.191 67.191 68.609 -1.418 RESID 137 (T): H 8.053 8.053 8.032 0.021 RESID 138 (V): N 121.457 121.457 121.986 -0.529 RESID 138 (V): HA 3.191 3.191 3.454 -0.263 RESID 138 (V): C 177.718 177.718 177.605 0.113 RESID 138 (V): CA 67.231 67.231 67.190 0.041 RESID 138 (V): CB 31.430 31.430 30.882 0.548 RESID 138 (V): H 8.324 8.324 7.883 0.441 RESID 139 (S): N 113.316 113.316 115.083 -1.767 RESID 139 (S): HA 4.189 4.189 4.091 0.098 RESID 139 (S): C 177.385 177.385 176.558 0.827 RESID 139 (S): CA 61.748 61.748 62.283 -0.535 RESID 139 (S): CB 62.475 62.475 62.511 -0.036 RESID 139 (S): H 7.481 7.481 7.673 -0.192 RESID 140 (N): N 119.386 119.386 121.032 -1.646 RESID 140 (N): HA 4.546 4.546 4.552 -0.006 RESID 140 (N): C 178.003 178.003 177.870 0.133 RESID 140 (N): CA 55.941 55.941 56.094 -0.153 RESID 140 (N): CB 38.909 38.909 38.460 0.449 RESID 140 (N): H 8.467 8.467 7.799 0.668 RESID 141 (I): N 123.371 123.371 120.564 2.807 RESID 141 (I): HA 3.549 3.549 3.709 -0.160 RESID 141 (I): C 177.242 177.242 177.885 -0.643 RESID 141 (I): CA 65.195 65.195 64.663 0.532 RESID 141 (I): CB 36.316 36.316 36.974 -0.658 RESID 141 (I): H 9.189 9.189 8.611 0.578 RESID 142 (N): N 119.151 119.151 118.671 0.480 RESID 142 (N): HA 4.445 4.445 4.363 0.082 RESID 142 (N): C 178.762 178.762 177.616 1.146 RESID 142 (N): CA 56.454 56.454 56.804 -0.350 RESID 142 (N): CB 37.264 37.264 38.482 -1.218 RESID 142 (N): H 8.288 8.288 8.343 -0.055 RESID 143 (E): N 119.853 119.853 119.315 0.538 RESID 143 (E): HA 4.145 4.145 4.068 0.077 RESID 143 (E): C 179.037 179.037 179.337 -0.300 RESID 143 (E): CA 59.643 59.643 59.107 0.536 RESID 143 (E): CB 29.635 29.635 29.465 0.170 RESID 143 (E): H 7.800 7.800 7.927 -0.127 RESID 144 (V): N 119.901 119.901 120.128 -0.227 RESID 144 (V): HA 3.491 3.491 3.639 -0.148 RESID 144 (V): C 177.908 177.908 178.022 -0.114 RESID 144 (V): CA 66.941 66.941 66.267 0.674 RESID 144 (V): CB 31.571 31.571 31.753 -0.182 RESID 144 (V): H 7.919 7.919 7.782 0.137 RESID 145 (L): N 118.426 118.426 120.041 -1.615 RESID 145 (L): HA 3.916 3.916 4.005 -0.089 RESID 145 (L): C 180.097 180.097 178.569 1.528 RESID 145 (L): CA 58.156 58.156 57.786 0.370 RESID 145 (L): CB 40.967 40.967 41.286 -0.319 RESID 145 (L): H 8.982 8.982 8.195 0.787 RESID 146 (A): N 119.677 119.677 120.677 -1.000 RESID 146 (A): HA 4.194 4.194 4.095 0.099 RESID 146 (A): C 179.476 179.476 178.667 0.809 RESID 146 (A): CA 54.735 54.735 55.114 -0.379 RESID 146 (A): CB 17.929 17.929 18.545 -0.616 RESID 146 (A): H 7.513 7.513 7.765 -0.252 RESID 147 (K): N 116.071 116.071 116.329 -0.258 RESID 147 (K): HA 4.381 4.381 4.162 0.219 RESID 147 (K): C 177.596 177.596 178.096 -0.500 RESID 147 (K): CA 55.357 55.357 57.465 -2.108 RESID 147 (K): CB 32.716 32.716 32.270 0.446 RESID 147 (K): H 7.600 7.600 7.384 0.216 RESID 148 (L): N 119.200 119.200 119.609 -0.409 RESID 148 (L): HA 4.197 4.197 4.093 0.104 RESID 148 (L): C 177.001 177.001 178.085 -1.084 RESID 148 (L): CA 55.952 55.952 56.424 -0.472 RESID 148 (L): CB 42.332 42.332 41.886 0.446 RESID 148 (L): H 7.664 7.664 7.485 0.179 N HA C CA CB H RESID 3 (R): 3.669 0.464 0.061 -2.596 5.082 0.372 RESID 4 (P): ----- -0.039 1.084 -0.061 -0.917 ----- RESID 5 (I): 5.971 -0.422 1.073 1.229 -2.048 0.373 RESID 6 (V): 3.674 -0.157 -0.201 -0.134 0.079 -0.004 RESID 7 (V): 5.122 -0.034 -0.414 -0.229 -0.957 0.806 RESID 8 (G): -2.162 ----- -2.474 -1.502 ----- -0.273 RESID 9 (P): ----- ----- -0.638 -0.209 -0.071 ----- RESID 10 (P): ----- ----- -1.359 -0.607 -0.759 ----- RESID 11 (P): ----- ----- -0.967 -0.427 -0.278 ----- RESID 12 (P): ----- -0.037 0.306 0.610 -0.549 ----- RESID 13 (L): 0.376 0.007 0.241 -1.162 -0.044 0.104 RESID 14 (S): 0.644 0.314 0.357 0.036 0.743 -0.249 RESID 15 (G): 2.271 ----- 0.953 0.459 ----- 0.792 RESID 16 (G): 0.787 ----- 0.240 -0.164 ----- 0.097 RESID 17 (L): 2.346 -0.118 0.109 0.221 -0.396 0.146 RESID 18 (P): ----- -0.047 0.680 0.502 -0.254 ----- RESID 19 (G): 1.682 ----- -0.020 0.772 ----- 0.973 RESID 20 (T): 1.892 -0.216 -0.863 -0.520 0.671 -0.414 RESID 21 (E): 3.486 0.105 -0.488 -1.222 0.696 -0.043 RESID 22 (N): 4.020 -0.008 0.459 0.115 -1.311 0.719 RESID 23 (S): 1.896 -0.284 1.191 1.658 -0.915 0.696 RESID 24 (D): -3.763 0.180 -0.478 -1.131 0.175 -0.505 RESID 25 (Q): 1.649 0.091 -1.911 -0.740 0.357 0.587 RESID 26 (A): 4.215 0.160 1.643 -1.353 0.645 0.337 RESID 27 (R): 2.255 -0.197 2.110 1.355 -2.510 0.177 RESID 28 (D): 1.039 0.072 -0.448 -0.586 0.434 -0.250 RESID 29 (G): -5.354 ----- 0.041 -0.675 ----- -0.256 RESID 30 (T): -1.231 0.456 0.763 -0.342 1.707 -0.086 RESID 31 (L): 8.970 0.498 0.547 -1.289 0.437 0.458 RESID 32 (P): ----- -0.249 -0.899 0.776 -1.109 ----- RESID 33 (Y): -1.784 0.404 0.589 -2.697 -0.349 -0.688 RESID 34 (T): 6.299 -0.181 1.459 0.549 -0.478 0.172 RESID 35 (K): 1.445 -0.155 ----- -0.234 1.307 0.291 RESID 36 (D): ----- -0.250 -0.256 1.661 1.810 -0.349 RESID 37 (R): -0.328 -0.192 -0.098 1.564 0.919 0.783 RESID 38 (F): 2.421 -0.059 1.812 1.693 0.998 0.430 RESID 39 (Y): 2.672 -0.050 2.722 -1.615 2.151 0.213 RESID 40 (L): -0.641 -0.299 ----- 1.602 -2.519 1.344 RESID 41 (Q): ----- ----- 0.239 0.340 -1.988 ----- RESID 42 (P): ----- 0.161 0.870 0.606 -0.520 ----- RESID 43 (L): 2.072 0.269 -1.153 -0.997 3.130 0.221 RESID 44 (P): ----- ----- -1.148 0.080 -0.683 ----- RESID 45 (P): ----- -0.329 0.282 1.729 0.603 ----- RESID 46 (T): 2.044 -0.112 0.014 0.173 -0.107 0.333 RESID 47 (E): 0.853 0.081 0.889 0.826 1.061 0.040 RESID 48 (A): 3.586 -0.041 0.019 0.177 -0.154 1.625 RESID 49 (A): -2.075 -0.152 -1.120 0.321 -0.260 0.049 RESID 50 (Q): -2.885 0.050 -0.094 -0.380 -0.537 -0.448 RESID 51 (R): 3.396 0.018 0.117 1.502 -0.901 0.201 RESID 52 (A): 1.028 -0.019 0.326 -0.681 -1.119 0.396 RESID 53 (K): -2.424 -0.295 1.274 1.378 0.441 -0.203 RESID 54 (V): 1.733 -0.076 1.712 0.842 -0.106 -0.207 RESID 55 (S): 1.648 0.007 -0.437 0.203 -0.543 0.639 RESID 56 (A): -2.301 -0.229 -0.747 0.403 -0.386 0.709 RESID 57 (S): -0.994 0.046 0.706 0.091 -0.183 0.002 RESID 58 (E): 1.632 -0.011 2.187 0.409 3.106 0.013 RESID 59 (I): 3.721 -0.066 -0.636 1.238 -1.437 0.753 RESID 60 (L): -2.553 -0.107 1.682 0.756 -0.756 0.086 RESID 61 (N): -2.181 0.363 -0.496 -1.128 -0.170 -0.298 RESID 62 (V): -2.170 0.408 -0.379 -0.930 0.378 0.588 RESID 63 (K): 1.308 -0.479 -0.986 -0.462 -0.168 -0.548 RESID 64 (Q): -1.939 0.120 -1.375 0.152 -0.747 0.196 RESID 65 (F): -1.045 0.061 0.566 -2.124 0.813 -0.845 RESID 66 (I): -0.463 -0.419 -3.685 0.238 0.085 -0.393 RESID 67 (D): -7.595 -0.122 0.361 0.519 -0.447 -0.657 RESID 68 (R): -4.162 0.064 -1.428 0.268 0.705 -0.823 RESID 69 (K): 2.396 1.224 -0.860 -0.261 -1.934 0.058 RESID 70 (A): 1.748 0.295 -0.001 -1.472 -0.045 0.092 RESID 71 (W): -3.710 0.171 -1.313 0.748 0.378 -0.099 RESID 72 (P): ----- ----- 2.052 0.796 -1.267 ----- RESID 74 (L): ----- 0.167 ----- -3.915 0.902 -1.184 RESID 75 (Q): -3.191 -0.036 0.336 4.051 ----- -0.256 RESID 76 (N): 4.638 -0.014 2.691 2.861 -2.343 0.286 RESID 77 (D): 0.077 0.097 -0.418 0.017 1.291 0.405 RESID 78 (L): -1.670 0.073 -0.735 -0.347 1.280 0.542 RESID 79 (R): -2.744 0.016 0.839 0.378 0.091 0.582 RESID 80 (L): -1.268 0.192 -0.221 -0.263 0.929 -0.946 RESID 81 (R): -3.053 -0.348 0.836 -0.310 0.119 -0.274 RESID 82 (A): -2.399 0.213 -0.529 0.570 1.217 1.031 RESID 83 (S): -1.176 0.076 3.022 -0.477 -0.316 -0.165 RESID 84 (Y): -7.696 -1.153 -2.854 -1.587 4.062 -0.703 RESID 85 (L): 0.299 -0.468 -1.329 1.587 -0.061 -0.692 RESID 86 (R): -4.888 -0.121 -0.531 1.189 0.504 -0.298 RESID 87 (Y): -2.219 0.042 -0.767 -5.013 0.929 0.181 RESID 88 (D): -0.036 0.004 -0.643 0.056 1.456 -0.300 RESID 89 (L): -2.616 0.111 -0.601 0.599 0.329 -0.146 RESID 90 (K): -1.323 -0.102 1.325 1.087 -0.254 -0.003 RESID 91 (T): 2.704 -0.477 2.840 1.278 -0.908 -0.185 RESID 92 (V): -4.411 -0.232 0.672 0.661 0.641 0.030 RESID 93 (I): 3.679 -0.334 0.471 2.182 1.273 0.432 RESID 94 (S): -4.220 0.066 -1.661 0.251 -0.154 -0.048 RESID 95 (A): -2.320 0.303 -0.145 -1.622 0.872 -0.414 RESID 96 (K): 0.149 -0.677 -0.046 -1.177 0.052 0.072 RESID 97 (P): ----- 0.062 -0.145 0.182 -0.386 ----- RESID 98 (K): -0.310 -0.037 -0.638 0.760 0.913 -0.029 RESID 99 (D): 0.759 -0.027 -0.430 0.229 -0.571 0.555 RESID 100 (E): 0.993 0.249 -0.684 -1.285 1.864 -0.713 RESID 101 (K): 1.368 -0.157 -0.499 0.992 0.419 -0.170 RESID 102 (K): -1.366 0.005 0.720 0.691 0.219 0.290 RESID 103 (S): -3.114 0.192 0.907 0.008 -0.472 -0.211 RESID 104 (L): -0.105 0.247 0.988 0.042 0.033 -0.539 RESID 105 (Q): 3.874 0.126 0.303 0.536 -0.140 1.301 RESID 106 (E): -0.065 0.053 0.432 0.622 0.298 0.188 RESID 107 (L): -0.067 0.094 0.406 -0.436 0.878 -0.102 RESID 108 (T): -0.060 0.381 -0.624 0.577 -0.591 0.262 RESID 109 (S): 1.662 0.122 1.256 0.817 -0.682 0.201 RESID 110 (K): 0.125 0.075 -0.115 0.567 -0.116 -0.277 RESID 111 (L): 0.404 -0.030 -0.874 -0.030 -1.219 -0.463 RESID 112 (F): 0.169 -0.019 0.211 2.634 -0.622 0.704 RESID 113 (S): 2.371 0.231 0.138 0.423 -0.619 0.391 RESID 114 (S): 1.244 0.093 -0.320 1.444 0.376 0.512 RESID 115 (I): 0.952 -0.117 1.773 2.768 1.078 0.616 RESID 116 (D): 0.120 0.089 1.229 0.092 -1.450 0.009 RESID 117 (N): 0.756 0.051 0.015 -0.860 -2.158 0.218 RESID 118 (L): 3.946 0.007 -1.277 -0.273 -1.241 0.121 RESID 119 (D): 0.068 -0.167 0.321 0.461 1.156 0.071 RESID 120 (H): -1.461 -0.142 -1.108 0.852 -0.648 -0.123 RESID 121 (A): -0.084 -0.040 -0.739 -0.386 -0.394 -0.254 RESID 122 (A): -3.604 -0.069 -0.303 -0.594 0.920 -0.401 RESID 123 (K): 3.143 -0.153 0.747 0.800 -0.515 -0.054 RESID 124 (I): -9.635 0.193 -0.110 0.896 -0.861 -0.209 RESID 125 (K): 1.424 1.767 -0.122 -1.141 -0.730 0.089 RESID 126 (S): -4.406 0.271 -0.237 -2.736 -0.289 -0.659 RESID 127 (P): ----- 0.030 0.088 0.655 0.173 ----- RESID 128 (T): -5.415 0.114 1.976 -1.268 -0.654 -0.748 RESID 129 (E): 1.487 0.157 0.178 -0.586 2.163 -0.301 RESID 130 (A): -1.400 -0.178 -0.596 -0.086 -0.243 0.637 RESID 131 (E): -0.547 -0.081 0.661 0.872 -0.156 -0.123 RESID 132 (K): -0.587 -0.018 0.871 0.268 0.247 -0.256 RESID 133 (Y): -2.143 -0.062 0.503 2.859 -0.923 0.239 RESID 134 (Y): 4.920 -0.042 -1.217 2.047 -0.027 0.943 RESID 135 (G): 0.425 ----- 1.178 0.653 ----- -0.410 RESID 136 (Q): -2.255 0.154 -1.131 0.163 -0.079 -0.442 RESID 137 (T): 0.786 0.129 0.963 1.327 -1.418 0.021 RESID 138 (V): -0.529 -0.263 0.113 0.041 0.548 0.441 RESID 139 (S): -1.767 0.098 0.827 -0.535 -0.036 -0.192 RESID 140 (N): -1.646 -0.006 0.133 -0.153 0.449 0.668 RESID 141 (I): 2.807 -0.160 -0.643 0.532 -0.658 0.578 RESID 142 (N): 0.480 0.082 1.146 -0.350 -1.218 -0.055 RESID 143 (E): 0.538 0.077 -0.300 0.536 0.170 -0.127 RESID 144 (V): -0.227 -0.148 -0.114 0.674 -0.182 0.137 RESID 145 (L): -1.615 -0.089 1.528 0.370 -0.319 0.787 RESID 146 (A): -1.000 0.099 0.809 -0.379 -0.616 -0.252 RESID 147 (K): -0.258 0.219 -0.500 -2.108 0.446 0.216 RESID 148 (L): -0.409 0.104 -1.084 -0.472 0.446 0.179 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 130 Average Difference: -0.032 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 146 Average Difference: -0.030 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 143 Average Difference: -0.095 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 146 Average Difference: -0.105 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.128 ppm Count: 139 Average Difference: -0.032 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 132 Average Difference: -0.073 +/- 0.486 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.093 2.224 RESID 2 (A): HA 4.294 4.294 4.215 0.079 RESID 2 (A): C 177.285 177.285 178.382 -1.097 RESID 2 (A): CA 52.361 52.361 53.534 -1.173 RESID 2 (A): CB 19.135 19.135 19.039 0.096 RESID 2 (A): H 8.532 8.532 8.131 0.401 RESID 3 (R): N 122.153 122.153 120.629 1.524 RESID 3 (R): HA 4.549 4.549 4.326 0.223 RESID 3 (R): C 174.172 174.172 174.257 -0.085 RESID 3 (R): CA 53.157 53.157 54.406 -1.249 RESID 3 (R): CB 33.689 33.689 30.015 3.674 RESID 3 (R): H 8.365 8.365 8.124 0.241 RESID 4 (P): HA 4.421 4.421 4.478 -0.057 RESID 4 (P): C 176.611 176.611 175.797 0.814 RESID 4 (P): CA 62.896 62.896 63.052 -0.156 RESID 4 (P): CB 31.678 31.678 32.392 -0.714 RESID 5 (I): N 121.708 121.708 116.023 5.685 RESID 5 (I): HA 4.132 4.132 4.552 -0.420 RESID 5 (I): C 176.192 176.192 174.378 1.814 RESID 5 (I): CA 61.082 61.082 59.894 1.188 RESID 5 (I): CB 38.567 38.567 40.670 -2.103 RESID 5 (I): H 8.299 8.299 7.796 0.503 RESID 6 (V): N 125.784 125.784 121.244 4.540 RESID 6 (V): HA 4.143 4.143 4.219 -0.076 RESID 6 (V): C 175.804 175.804 176.713 -0.909 RESID 6 (V): CA 62.102 62.102 62.947 -0.845 RESID 6 (V): CB 32.651 32.651 32.599 0.052 RESID 6 (V): H 8.276 8.276 8.451 -0.175 RESID 7 (V): N 125.834 125.834 122.295 3.539 RESID 7 (V): HA 4.139 4.139 4.145 -0.006 RESID 7 (V): C 176.092 176.092 176.522 -0.430 RESID 7 (V): CA 62.148 62.148 62.243 -0.095 RESID 7 (V): CB 32.425 32.425 32.047 0.378 RESID 7 (V): H 8.373 8.373 7.904 0.469 RESID 8 (G): N 113.433 113.433 115.115 -1.682 RESID 8 (G): C 170.954 170.954 173.165 -2.211 RESID 8 (G): CA 44.175 44.175 45.859 -1.684 RESID 8 (G): H 8.329 8.329 8.706 -0.377 RESID 9 (P): C 174.457 174.457 174.978 -0.521 RESID 9 (P): CA 61.279 61.279 61.246 0.033 RESID 9 (P): CB 30.772 30.772 31.037 -0.265 RESID 10 (P): C 174.298 174.298 175.822 -1.524 RESID 10 (P): CA 61.352 61.352 61.722 -0.370 RESID 10 (P): CB 30.301 30.301 31.060 -0.759 RESID 11 (P): C 174.799 174.799 176.461 -1.662 RESID 11 (P): CA 61.382 61.382 61.373 0.009 RESID 11 (P): CB 30.856 30.856 30.936 -0.080 RESID 12 (P): HA 4.420 4.420 4.428 -0.008 RESID 12 (P): C 177.050 177.050 177.111 -0.061 RESID 12 (P): CA 62.755 62.755 64.548 -1.793 RESID 12 (P): CB 31.867 31.867 31.613 0.254 RESID 13 (L): N 122.277 122.277 116.573 5.704 RESID 13 (L): HA 4.318 4.318 4.560 -0.242 RESID 13 (L): C 177.667 177.667 177.108 0.559 RESID 13 (L): CA 55.337 55.337 55.588 -0.251 RESID 13 (L): CB 42.132 42.132 41.171 0.961 RESID 13 (L): H 8.390 8.390 8.170 0.220 RESID 14 (S): N 116.217 116.217 113.822 2.395 RESID 14 (S): HA 4.429 4.429 4.508 -0.079 RESID 14 (S): C 175.007 175.007 175.515 -0.508 RESID 14 (S): CA 58.305 58.305 58.077 0.229 RESID 14 (S): CB 63.438 63.438 65.114 -1.676 RESID 14 (S): H 8.314 8.314 7.728 0.586 RESID 15 (G): N 110.768 110.768 111.481 -0.713 RESID 15 (G): C 174.457 174.457 175.017 -0.560 RESID 15 (G): CA 45.504 45.504 45.233 0.271 RESID 15 (G): H 8.436 8.436 8.408 0.028 RESID 16 (G): N 108.501 108.501 109.047 -0.546 RESID 16 (G): C 173.717 173.717 173.256 0.461 RESID 16 (G): CA 44.746 44.746 44.598 0.148 RESID 16 (G): H 8.237 8.237 7.768 0.469 RESID 17 (L): N 122.717 122.717 119.719 2.998 RESID 17 (L): HA 4.572 4.572 4.122 0.450 RESID 17 (L): C 175.465 175.465 175.050 0.415 RESID 17 (L): CA 53.334 53.334 54.295 -0.961 RESID 17 (L): CB 41.527 41.527 41.019 0.508 RESID 17 (L): H 8.180 8.180 8.287 -0.107 RESID 18 (P): HA 4.425 4.425 4.402 0.023 RESID 18 (P): C 177.505 177.505 176.773 0.732 RESID 18 (P): CA 63.535 63.535 63.718 -0.183 RESID 18 (P): CB 31.827 31.827 32.450 -0.623 RESID 19 (G): N 109.845 109.845 107.555 2.290 RESID 19 (G): C 174.710 174.710 173.518 1.192 RESID 19 (G): CA 45.378 45.378 45.557 -0.179 RESID 19 (G): H 8.614 8.614 7.411 1.203 RESID 20 (T): N 112.697 112.697 115.100 -2.403 RESID 20 (T): HA 4.362 4.362 4.384 -0.022 RESID 20 (T): C 174.913 174.913 174.523 0.390 RESID 20 (T): CA 61.852 61.852 62.341 -0.489 RESID 20 (T): CB 69.803 69.803 69.189 0.614 RESID 20 (T): H 8.011 8.011 8.173 -0.162 RESID 21 (E): N 123.233 123.233 119.794 3.439 RESID 21 (E): HA 4.282 4.282 4.358 -0.076 RESID 21 (E): C 176.296 176.296 175.441 0.855 RESID 21 (E): CA 56.965 56.965 55.020 1.945 RESID 21 (E): CB 29.941 29.941 30.342 -0.401 RESID 21 (E): H 8.735 8.735 7.623 1.112 RESID 22 (N): N 119.605 119.605 119.069 0.536 RESID 22 (N): HA 4.735 4.735 4.456 0.279 RESID 22 (N): C 175.406 175.406 176.220 -0.814 RESID 22 (N): CA 53.283 53.283 53.359 -0.076 RESID 22 (N): CB 38.855 38.855 37.994 0.861 RESID 22 (N): H 8.511 8.511 8.669 -0.158 RESID 23 (S): N 116.810 116.810 115.905 0.905 RESID 23 (S): HA 4.411 4.411 4.245 0.166 RESID 23 (S): C 174.597 174.597 174.417 0.180 RESID 23 (S): CA 58.700 58.700 59.402 -0.702 RESID 23 (S): CB 63.811 63.811 62.811 1.000 RESID 23 (S): H 8.335 8.335 8.647 -0.312 RESID 24 (D): N 122.299 122.299 119.997 2.302 RESID 24 (D): HA 4.574 4.574 4.544 0.030 RESID 24 (D): C 176.498 176.498 176.252 0.246 RESID 24 (D): CA 54.905 54.905 54.806 0.099 RESID 24 (D): CB 40.902 40.902 41.467 -0.565 RESID 24 (D): H 8.456 8.456 7.770 0.686 RESID 25 (Q): N 120.032 120.032 120.360 -0.328 RESID 25 (Q): HA 4.237 4.237 4.186 0.051 RESID 25 (Q): C 176.011 176.011 175.324 0.687 RESID 25 (Q): CA 56.173 56.173 55.700 0.473 RESID 25 (Q): CB 29.127 29.127 29.781 -0.654 RESID 25 (Q): H 8.188 8.188 7.558 0.630 RESID 26 (A): N 124.260 124.260 126.774 -2.514 RESID 26 (A): HA 4.266 4.266 4.238 0.028 RESID 26 (A): C 178.001 178.001 177.793 0.208 RESID 26 (A): CA 52.623 52.623 52.973 -0.350 RESID 26 (A): CB 18.752 18.752 19.472 -0.720 RESID 26 (A): H 8.242 8.242 8.459 -0.217 RESID 27 (R): N 120.165 120.165 121.941 -1.776 RESID 27 (R): HA 4.293 4.293 4.113 0.180 RESID 27 (R): C 176.263 176.263 175.784 0.479 RESID 27 (R): CA 56.166 56.166 58.331 -2.166 RESID 27 (R): CB 30.610 30.610 30.758 -0.148 RESID 27 (R): H 8.206 8.206 8.564 -0.358 RESID 28 (D): N 120.786 120.786 116.788 3.998 RESID 28 (D): HA 4.578 4.578 4.754 -0.176 RESID 28 (D): C 176.867 176.867 176.241 0.626 RESID 28 (D): CA 54.304 54.304 53.694 0.610 RESID 28 (D): CB 40.980 40.980 40.437 0.543 RESID 28 (D): H 8.318 8.318 7.855 0.463 RESID 29 (G): N 109.645 109.645 113.973 -4.328 RESID 29 (G): C 174.550 174.550 174.813 -0.263 RESID 29 (G): CA 45.371 45.371 45.782 -0.411 RESID 29 (G): H 8.381 8.381 8.444 -0.063 RESID 30 (T): N 113.478 113.478 113.720 -0.242 RESID 30 (T): HA 4.279 4.279 4.033 0.246 RESID 30 (T): C 174.550 174.550 174.535 0.015 RESID 30 (T): CA 62.197 62.197 63.094 -0.898 RESID 30 (T): CB 69.834 69.834 69.193 0.641 RESID 30 (T): H 8.118 8.118 7.923 0.195 RESID 31 (L): N 125.438 125.438 123.251 2.187 RESID 31 (L): HA 4.605 4.605 4.508 0.097 RESID 31 (L): C 175.354 175.354 175.515 -0.161 RESID 31 (L): CA 52.903 52.903 53.177 -0.274 RESID 31 (L): CB 41.753 41.753 41.937 -0.184 RESID 31 (L): H 8.164 8.164 8.211 -0.047 RESID 32 (P): HA 4.355 4.355 4.548 -0.193 RESID 32 (P): C 176.448 176.448 176.469 -0.021 RESID 32 (P): CA 63.183 63.183 61.868 1.315 RESID 32 (P): CB 31.672 31.672 32.505 -0.833 RESID 33 (Y): N 119.769 119.769 119.315 0.454 RESID 33 (Y): HA 4.558 4.558 4.293 0.265 RESID 33 (Y): C 175.914 175.914 176.069 -0.155 RESID 33 (Y): CA 57.839 57.839 58.634 -0.795 RESID 33 (Y): CB 38.335 38.335 36.922 1.413 RESID 33 (Y): H 8.099 8.099 8.522 -0.423 RESID 34 (T): N 115.311 115.311 111.526 3.785 RESID 34 (T): HA 4.258 4.258 3.524 0.734 RESID 34 (T): C 174.362 174.362 174.491 -0.129 RESID 34 (T): CA 61.462 61.462 63.013 -1.551 RESID 34 (T): CB 70.050 70.050 68.061 1.989 RESID 34 (T): H 7.839 7.839 8.398 -0.559 RESID 35 (K): N 122.839 122.839 120.859 1.980 RESID 35 (K): HA 4.192 4.192 3.636 0.556 RESID 35 (K): CA 56.453 56.453 59.184 -2.731 RESID 35 (K): CB 32.750 32.750 32.131 0.619 RESID 35 (K): H 8.205 8.205 7.470 0.735 RESID 36 (D): HA 4.455 4.455 4.922 -0.467 RESID 36 (D): C 178.037 178.037 177.652 0.385 RESID 36 (D): CA 57.893 57.893 56.209 1.684 RESID 36 (D): CB 42.373 42.373 40.523 1.850 RESID 36 (D): H 7.999 7.999 8.426 -0.427 RESID 37 (R): N 118.703 118.703 121.310 -2.607 RESID 37 (R): HA 3.801 3.801 4.040 -0.239 RESID 37 (R): C 178.008 178.008 177.889 0.119 RESID 37 (R): CA 60.013 60.013 58.987 1.026 RESID 37 (R): CB 30.442 30.442 29.718 0.724 RESID 37 (R): H 8.917 8.917 7.797 1.120 RESID 38 (F): N 117.884 117.884 115.203 2.681 RESID 38 (F): HA 4.103 4.103 4.160 -0.057 RESID 38 (F): C 178.384 178.384 176.603 1.781 RESID 38 (F): CA 61.864 61.864 59.834 2.030 RESID 38 (F): CB 39.203 39.203 37.791 1.412 RESID 38 (F): H 7.572 7.572 7.132 0.440 RESID 39 (Y): N 117.866 117.866 114.642 3.224 RESID 39 (Y): HA 4.490 4.490 4.551 -0.062 RESID 39 (Y): C 179.544 179.544 177.020 2.524 RESID 39 (Y): CA 57.673 57.673 59.317 -1.644 RESID 39 (Y): CB 40.834 40.834 39.134 1.700 RESID 39 (Y): H 7.776 7.776 7.402 0.374 RESID 40 (L): N 119.124 119.124 120.105 -0.981 RESID 40 (L): HA 4.078 4.078 4.323 -0.245 RESID 40 (L): CA 58.104 58.104 56.805 1.299 RESID 40 (L): CB 40.334 40.334 42.456 -2.122 RESID 40 (L): H 8.987 8.987 7.818 1.169 RESID 41 (Q): C 173.826 173.826 173.580 0.246 RESID 41 (Q): CA 53.329 53.329 53.049 0.280 RESID 41 (Q): CB 29.121 29.121 30.688 -1.567 RESID 42 (P): HA 4.591 4.591 4.478 0.113 RESID 42 (P): C 176.576 176.576 175.965 0.611 RESID 42 (P): CA 63.414 63.414 62.871 0.543 RESID 42 (P): CB 32.219 32.219 32.772 -0.553 RESID 43 (L): N 123.140 123.140 117.840 5.300 RESID 43 (L): HA 4.950 4.950 5.043 -0.093 RESID 43 (L): C 174.668 174.668 175.760 -1.092 RESID 43 (L): CA 51.693 51.693 51.664 0.029 RESID 43 (L): CB 44.496 44.496 41.302 3.194 RESID 43 (L): H 8.436 8.436 8.192 0.244 RESID 44 (P): C 175.261 175.261 176.414 -1.153 RESID 44 (P): CA 61.348 61.348 61.431 -0.083 RESID 44 (P): CB 30.811 30.811 31.097 -0.286 RESID 45 (P): HA 3.991 3.991 4.348 -0.357 RESID 45 (P): C 178.342 178.342 178.264 0.078 RESID 45 (P): CA 66.710 66.710 65.045 1.665 RESID 45 (P): CB 32.245 32.245 31.685 0.560 RESID 46 (T): N 113.415 113.415 111.612 1.803 RESID 46 (T): HA 3.987 3.987 4.131 -0.144 RESID 46 (T): C 176.671 176.671 176.732 -0.061 RESID 46 (T): CA 66.476 66.476 65.951 0.525 RESID 46 (T): CB 67.881 67.881 67.867 0.014 RESID 46 (T): H 8.726 8.726 8.397 0.329 RESID 47 (E): N 122.656 122.656 122.716 -0.060 RESID 47 (E): HA 4.151 4.151 4.421 -0.270 RESID 47 (E): C 179.288 179.288 178.584 0.704 RESID 47 (E): CA 59.399 59.399 58.131 1.268 RESID 47 (E): CB 30.240 30.240 28.958 1.282 RESID 47 (E): H 7.788 7.788 7.941 -0.153 RESID 48 (A): N 125.745 125.745 122.538 3.207 RESID 48 (A): HA 3.988 3.988 4.183 -0.195 RESID 48 (A): C 179.169 179.169 178.533 0.636 RESID 48 (A): CA 55.177 55.177 54.658 0.519 RESID 48 (A): CB 18.095 18.095 18.253 -0.158 RESID 48 (A): H 9.216 9.216 7.626 1.590 RESID 49 (A): N 118.860 118.860 120.460 -1.600 RESID 49 (A): HA 3.861 3.861 3.931 -0.070 RESID 49 (A): C 178.795 178.795 179.155 -0.360 RESID 49 (A): CA 55.351 55.351 54.831 0.520 RESID 49 (A): CB 17.829 17.829 18.556 -0.727 RESID 49 (A): H 7.876 7.876 7.748 0.128 RESID 50 (Q): N 114.588 114.588 116.913 -2.325 RESID 50 (Q): HA 4.083 4.083 4.059 0.024 RESID 50 (Q): C 178.779 178.779 178.563 0.216 RESID 50 (Q): CA 58.164 58.164 58.723 -0.559 RESID 50 (Q): CB 27.727 27.727 28.728 -1.001 RESID 50 (Q): H 7.077 7.077 7.939 -0.862 RESID 51 (R): N 122.658 122.658 120.362 2.296 RESID 51 (R): HA 4.130 4.130 4.264 -0.134 RESID 51 (R): C 178.701 178.701 178.208 0.493 RESID 51 (R): CA 60.411 60.411 59.424 0.987 RESID 51 (R): CB 29.239 29.239 30.317 -1.078 RESID 51 (R): H 8.050 8.050 7.815 0.235 RESID 52 (A): N 122.617 122.617 123.517 -0.900 RESID 52 (A): HA 4.198 4.198 4.250 -0.052 RESID 52 (A): C 179.455 179.455 179.335 0.120 RESID 52 (A): CA 54.248 54.248 54.961 -0.712 RESID 52 (A): CB 17.359 17.359 18.530 -1.171 RESID 52 (A): H 8.776 8.776 8.433 0.343 RESID 53 (K): N 115.660 115.660 116.802 -1.142 RESID 53 (K): HA 3.809 3.809 3.928 -0.119 RESID 53 (K): C 179.741 179.741 178.196 1.545 RESID 53 (K): CA 60.418 60.418 59.275 1.143 RESID 53 (K): CB 32.119 32.119 31.997 0.122 RESID 53 (K): H 7.559 7.559 8.087 -0.528 RESID 54 (V): N 121.965 121.965 120.261 1.704 RESID 54 (V): HA 3.742 3.742 3.667 0.075 RESID 54 (V): C 179.383 179.383 177.527 1.856 RESID 54 (V): CA 66.732 66.732 65.544 1.188 RESID 54 (V): CB 31.122 31.122 31.294 -0.172 RESID 54 (V): H 7.532 7.532 7.422 0.110 RESID 55 (S): N 118.423 118.423 116.165 2.258 RESID 55 (S): HA 4.189 4.189 4.035 0.154 RESID 55 (S): C 176.311 176.311 176.354 -0.043 RESID 55 (S): CA 62.031 62.031 61.549 0.482 RESID 55 (S): CB 62.481 62.481 62.898 -0.417 RESID 55 (S): H 8.796 8.796 8.019 0.777 RESID 56 (A): N 121.540 121.540 124.258 -2.718 RESID 56 (A): HA 3.988 3.988 4.173 -0.185 RESID 56 (A): C 178.860 178.860 179.320 -0.460 RESID 56 (A): CA 55.387 55.387 54.593 0.794 RESID 56 (A): CB 17.976 17.976 18.392 -0.416 RESID 56 (A): H 8.946 8.946 8.145 0.801 RESID 57 (S): N 113.374 113.374 114.101 -0.727 RESID 57 (S): HA 4.383 4.383 4.177 0.206 RESID 57 (S): C 177.322 177.322 176.642 0.680 RESID 57 (S): CA 62.036 62.036 61.898 0.139 RESID 57 (S): CB 62.812 62.812 62.896 -0.084 RESID 57 (S): H 7.914 7.914 7.544 0.370 RESID 58 (E): N 121.798 121.798 120.836 0.962 RESID 58 (E): HA 4.157 4.157 4.082 0.075 RESID 58 (E): C 180.669 180.669 178.500 2.169 RESID 58 (E): CA 59.268 59.268 58.866 0.402 RESID 58 (E): CB 32.639 32.639 29.372 3.267 RESID 58 (E): H 8.141 8.141 7.989 0.152 RESID 59 (I): N 122.257 122.257 118.795 3.462 RESID 59 (I): HA 3.788 3.788 3.781 0.007 RESID 59 (I): C 177.566 177.566 178.238 -0.672 RESID 59 (I): CA 65.564 65.564 64.266 1.298 RESID 59 (I): CB 36.539 36.539 37.745 -1.206 RESID 59 (I): H 8.048 8.048 7.314 0.734 RESID 60 (L): N 117.387 117.387 120.142 -2.755 RESID 60 (L): HA 4.182 4.182 4.164 0.018 RESID 60 (L): C 180.571 180.571 178.932 1.639 RESID 60 (L): CA 57.879 57.879 57.921 -0.042 RESID 60 (L): CB 40.654 40.654 41.281 -0.627 RESID 60 (L): H 7.680 7.680 7.666 0.014 RESID 61 (N): N 115.815 115.815 117.102 -1.287 RESID 61 (N): HA 4.878 4.878 4.583 0.295 RESID 61 (N): C 176.499 176.499 176.729 -0.230 RESID 61 (N): CA 54.041 54.041 55.407 -1.366 RESID 61 (N): CB 38.248 38.248 38.072 0.176 RESID 61 (N): H 7.649 7.649 7.825 -0.176 RESID 62 (V): N 113.212 113.212 119.634 -6.422 RESID 62 (V): HA 4.478 4.478 3.783 0.695 RESID 62 (V): C 177.001 177.001 177.362 -0.361 RESID 62 (V): CA 63.379 63.379 64.547 -1.169 RESID 62 (V): CB 31.839 31.839 30.948 0.891 RESID 62 (V): H 8.077 8.077 7.501 0.576 RESID 63 (K): N 122.802 122.802 121.751 1.051 RESID 63 (K): HA 3.284 3.284 3.637 -0.353 RESID 63 (K): C 177.215 177.215 178.392 -1.177 RESID 63 (K): CA 58.637 58.637 59.477 -0.840 RESID 63 (K): CB 31.376 31.376 31.610 -0.234 RESID 63 (K): H 7.065 7.065 7.690 -0.625 RESID 64 (Q): N 115.109 115.109 117.842 -2.733 RESID 64 (Q): HA 4.067 4.067 4.135 -0.068 RESID 64 (Q): C 177.275 177.275 178.225 -0.950 RESID 64 (Q): CA 58.142 58.142 58.075 0.067 RESID 64 (Q): CB 27.096 27.096 28.358 -1.262 RESID 64 (Q): H 7.633 7.633 7.718 -0.085 RESID 65 (F): N 117.172 117.172 121.069 -3.897 RESID 65 (F): HA 4.327 4.327 4.143 0.184 RESID 65 (F): C 177.929 177.929 176.239 1.690 RESID 65 (F): CA 58.959 58.959 60.659 -1.700 RESID 65 (F): CB 39.117 39.117 38.988 0.129 RESID 65 (F): H 7.171 7.171 8.294 -1.123 RESID 66 (I): N 120.163 120.163 118.495 1.668 RESID 66 (I): HA 3.263 3.263 2.710 0.553 RESID 66 (I): C 174.811 174.811 178.211 -3.400 RESID 66 (I): CA 65.540 65.540 63.951 1.589 RESID 66 (I): CB 37.624 37.624 36.352 1.272 RESID 66 (I): H 7.381 7.381 7.896 -0.515 RESID 67 (D): N 112.431 112.431 119.115 -6.684 RESID 67 (D): HA 4.223 4.223 4.267 -0.044 RESID 67 (D): C 177.672 177.672 177.597 0.075 RESID 67 (D): CA 57.242 57.242 56.208 1.034 RESID 67 (D): CB 39.807 39.807 40.129 -0.322 RESID 67 (D): H 7.014 7.014 8.176 -1.162 RESID 68 (R): N 113.824 113.824 118.481 -4.657 RESID 68 (R): HA 4.257 4.257 4.198 0.059 RESID 68 (R): C 174.692 174.692 175.744 -1.052 RESID 68 (R): CA 55.374 55.374 55.879 -0.505 RESID 68 (R): CB 31.191 31.191 30.517 0.674 RESID 68 (R): H 6.901 6.901 7.217 -0.316 RESID 69 (K): N 118.878 118.878 116.497 2.381 RESID 69 (K): HA 4.238 4.238 3.080 1.158 RESID 69 (K): C 174.137 174.137 174.705 -0.568 RESID 69 (K): CA 56.617 56.617 56.669 -0.052 RESID 69 (K): CB 28.499 28.499 30.705 -2.206 RESID 69 (K): H 7.576 7.576 7.248 0.328 RESID 70 (A): N 122.931 122.931 121.223 1.708 RESID 70 (A): HA 4.576 4.576 4.343 0.233 RESID 70 (A): C 177.429 177.429 177.656 -0.227 RESID 70 (A): CA 48.979 48.979 50.533 -1.554 RESID 70 (A): CB 17.116 17.116 17.330 -0.214 RESID 70 (A): H 8.021 8.021 7.217 0.804 RESID 71 (W): N 119.538 119.538 123.315 -3.777 RESID 71 (W): HA 4.464 4.464 4.446 0.018 RESID 71 (W): C 175.088 175.088 176.585 -1.497 RESID 71 (W): CA 61.247 61.247 61.242 0.005 RESID 71 (W): CB 27.683 27.683 27.375 0.308 RESID 71 (W): H 7.039 7.039 7.100 -0.061 RESID 72 (P): C 179.767 179.767 178.240 1.527 RESID 72 (P): CA 65.943 65.943 64.730 1.213 RESID 72 (P): CB 29.987 29.987 31.458 -1.471 RESID 74 (L): HA 3.888 3.888 3.846 0.042 RESID 74 (L): CA 53.960 53.960 57.984 -4.024 RESID 74 (L): CB 42.570 42.570 41.194 1.376 RESID 74 (L): H 7.243 7.243 7.555 -0.312 RESID 75 (Q): N 112.641 112.641 117.241 -4.600 RESID 75 (Q): HA 3.960 3.960 3.936 0.024 RESID 75 (Q): C 177.566 177.566 177.652 -0.086 RESID 75 (Q): CA 62.216 62.216 59.014 3.202 RESID 75 (Q): H 7.778 7.778 8.154 -0.376 RESID 76 (N): N 122.906 122.906 117.572 5.334 RESID 76 (N): HA 4.476 4.476 4.557 -0.081 RESID 76 (N): C 179.848 179.848 177.361 2.487 RESID 76 (N): CA 58.720 58.720 55.735 2.985 RESID 76 (N): CB 36.814 36.814 38.699 -1.885 RESID 76 (N): H 7.840 7.840 7.372 0.468 RESID 77 (D): N 122.220 122.220 120.685 1.535 RESID 77 (D): HA 4.456 4.456 4.436 0.020 RESID 77 (D): C 178.326 178.326 178.643 -0.317 RESID 77 (D): CA 58.238 58.238 56.996 1.242 RESID 77 (D): CB 41.976 41.976 40.873 1.103 RESID 77 (D): H 8.751 8.751 8.197 0.553 RESID 78 (L): N 117.943 117.943 120.058 -2.115 RESID 78 (L): HA 4.011 4.011 4.028 -0.017 RESID 78 (L): C 178.037 178.037 178.438 -0.401 RESID 78 (L): CA 58.337 58.337 58.277 0.060 RESID 78 (L): CB 43.220 43.220 41.945 1.275 RESID 78 (L): H 8.679 8.679 8.069 0.610 RESID 79 (R): N 115.864 115.864 118.207 -2.343 RESID 79 (R): HA 3.986 3.986 4.067 -0.081 RESID 79 (R): C 179.640 179.640 178.816 0.824 RESID 79 (R): CA 59.449 59.449 59.083 0.366 RESID 79 (R): CB 30.038 30.038 29.884 0.154 RESID 79 (R): H 8.019 8.019 7.605 0.414 RESID 80 (L): N 120.372 120.372 121.999 -1.627 RESID 80 (L): HA 3.921 3.921 4.082 -0.161 RESID 80 (L): C 178.661 178.661 178.978 -0.317 RESID 80 (L): CA 57.886 57.886 58.292 -0.406 RESID 80 (L): CB 42.408 42.408 41.826 0.582 RESID 80 (L): H 7.417 7.417 8.334 -0.917 RESID 81 (R): N 114.977 114.977 118.046 -3.069 RESID 81 (R): HA 3.915 3.915 4.252 -0.337 RESID 81 (R): C 179.411 179.411 178.627 0.784 RESID 81 (R): CA 57.912 57.912 58.175 -0.263 RESID 81 (R): CB 29.374 29.374 29.147 0.227 RESID 81 (R): H 8.397 8.397 8.590 -0.193 RESID 82 (A): N 119.805 119.805 122.084 -2.279 RESID 82 (A): HA 4.181 4.181 3.915 0.266 RESID 82 (A): C 179.414 179.414 179.606 -0.192 RESID 82 (A): CA 55.488 55.488 54.958 0.530 RESID 82 (A): CB 18.698 18.698 17.790 0.908 RESID 82 (A): H 9.140 9.140 8.081 1.059 RESID 83 (S): N 114.702 114.702 115.802 -1.100 RESID 83 (S): HA 4.253 4.253 4.299 -0.046 RESID 83 (S): C 179.787 179.787 176.657 3.130 RESID 83 (S): CA 61.927 61.927 62.350 -0.423 RESID 83 (S): CB 62.704 62.704 63.043 -0.339 RESID 83 (S): H 7.751 7.751 7.890 -0.139 RESID 84 (Y): N 113.337 113.337 121.155 -7.818 RESID 84 (Y): HA 3.286 3.286 4.104 -0.818 RESID 84 (Y): C 175.253 175.253 177.544 -2.291 RESID 84 (Y): CA 59.142 59.142 61.674 -2.532 RESID 84 (Y): CB 42.023 42.023 38.283 3.740 RESID 84 (Y): H 7.045 7.045 7.647 -0.602 RESID 85 (L): N 121.592 121.592 120.939 0.653 RESID 85 (L): HA 3.793 3.793 4.088 -0.295 RESID 85 (L): C 177.337 177.337 178.635 -1.298 RESID 85 (L): CA 59.137 59.137 57.187 1.950 RESID 85 (L): CB 41.724 41.724 41.795 -0.071 RESID 85 (L): H 7.817 7.817 8.017 -0.200 RESID 86 (R): N 115.275 115.275 120.258 -4.983 RESID 86 (R): HA 3.836 3.836 3.915 -0.079 RESID 86 (R): C 178.060 178.060 178.517 -0.457 RESID 86 (R): CA 60.211 60.211 59.131 1.080 RESID 86 (R): CB 30.005 30.005 29.788 0.217 RESID 86 (R): H 8.091 8.091 8.571 -0.480 RESID 87 (Y): N 115.945 115.945 116.796 -0.851 RESID 87 (Y): HA 4.340 4.340 4.422 -0.082 RESID 87 (Y): C 177.599 177.599 177.609 -0.010 RESID 87 (Y): CA 56.443 56.443 59.471 -3.028 RESID 87 (Y): CB 38.864 38.864 37.528 1.336 RESID 87 (Y): H 8.164 8.164 7.697 0.467 RESID 88 (D): N 120.649 120.649 122.524 -1.875 RESID 88 (D): HA 4.440 4.440 4.430 0.010 RESID 88 (D): C 178.265 178.265 178.480 -0.215 RESID 88 (D): CA 57.924 57.924 57.397 0.527 RESID 88 (D): CB 42.144 42.144 40.579 1.565 RESID 88 (D): H 8.021 8.021 7.521 0.500 RESID 89 (L): N 118.115 118.115 120.034 -1.919 RESID 89 (L): HA 4.003 4.003 4.040 -0.037 RESID 89 (L): C 178.075 178.075 178.605 -0.530 RESID 89 (L): CA 58.794 58.794 57.449 1.345 RESID 89 (L): CB 42.181 42.181 41.326 0.855 RESID 89 (L): H 8.665 8.665 8.667 -0.002 RESID 90 (K): N 115.802 115.802 118.603 -2.801 RESID 90 (K): HA 3.980 3.980 4.035 -0.055 RESID 90 (K): C 179.669 179.669 178.547 1.122 RESID 90 (K): CA 60.118 60.118 59.114 1.004 RESID 90 (K): CB 31.763 31.763 32.118 -0.355 RESID 90 (K): H 8.002 8.002 7.962 0.040 RESID 91 (T): N 117.273 117.273 116.068 1.205 RESID 91 (T): HA 3.838 3.838 4.148 -0.310 RESID 91 (T): C 179.536 179.536 176.551 2.985 RESID 91 (T): CA 66.719 66.719 66.131 0.588 RESID 91 (T): CB 68.426 68.426 69.066 -0.640 RESID 91 (T): H 7.365 7.365 7.556 -0.191 RESID 92 (V): N 118.866 118.866 123.158 -4.292 RESID 92 (V): HA 3.419 3.419 3.985 -0.566 RESID 92 (V): C 178.807 178.807 178.615 0.192 RESID 92 (V): CA 67.210 67.210 66.251 0.959 RESID 92 (V): CB 32.308 32.308 31.239 1.069 RESID 92 (V): H 7.964 7.964 7.981 -0.017 RESID 93 (I): N 118.869 118.869 114.816 4.053 RESID 93 (I): HA 3.378 3.378 3.754 -0.376 RESID 93 (I): C 178.037 178.037 176.887 1.150 RESID 93 (I): CA 66.531 66.531 64.094 2.437 RESID 93 (I): CB 38.361 38.361 36.660 1.701 RESID 93 (I): H 8.976 8.976 8.031 0.945 RESID 94 (S): N 112.225 112.225 116.683 -4.458 RESID 94 (S): HA 4.195 4.195 4.293 -0.098 RESID 94 (S): C 174.264 174.264 175.535 -1.271 RESID 94 (S): CA 61.516 61.516 60.715 0.801 RESID 94 (S): CB 62.949 62.949 62.919 0.030 RESID 94 (S): H 7.757 7.757 7.786 -0.029 RESID 95 (A): N 121.015 121.015 123.376 -2.361 RESID 95 (A): HA 4.556 4.556 4.233 0.323 RESID 95 (A): C 177.789 177.789 177.382 0.407 RESID 95 (A): CA 51.612 51.612 53.696 -2.084 RESID 95 (A): CB 19.864 19.864 19.523 0.341 RESID 95 (A): H 7.159 7.159 7.688 -0.529 RESID 96 (K): N 120.570 120.570 117.765 2.805 RESID 96 (K): HA 3.883 3.883 4.651 -0.768 RESID 96 (K): C 174.077 174.077 174.328 -0.251 RESID 96 (K): CA 53.400 53.400 53.428 -0.028 RESID 96 (K): CB 32.224 32.224 33.612 -1.388 RESID 96 (K): H 7.439 7.439 7.465 -0.026 RESID 97 (P): HA 4.548 4.548 4.719 -0.171 RESID 97 (P): C 177.275 177.275 176.116 1.159 RESID 97 (P): CA 62.529 62.529 63.131 -0.602 RESID 97 (P): CB 32.498 32.498 31.596 0.902 RESID 98 (K): N 120.567 120.567 119.928 0.639 RESID 98 (K): HA 3.842 3.842 4.422 -0.580 RESID 98 (K): C 178.098 178.098 177.658 0.440 RESID 98 (K): CA 60.907 60.907 56.059 4.848 RESID 98 (K): CB 32.911 32.911 32.502 0.409 RESID 98 (K): H 8.627 8.627 7.550 1.077 RESID 99 (D): N 117.836 117.836 120.981 -3.145 RESID 99 (D): HA 4.491 4.491 4.447 0.044 RESID 99 (D): C 178.051 178.051 178.425 -0.374 RESID 99 (D): CA 57.211 57.211 57.382 -0.171 RESID 99 (D): CB 39.740 39.740 40.753 -1.013 RESID 99 (D): H 8.946 8.946 8.403 0.543 RESID 100 (E): N 120.622 120.622 119.691 0.931 RESID 100 (E): HA 4.331 4.331 4.027 0.304 RESID 100 (E): C 178.194 178.194 178.763 -0.569 RESID 100 (E): CA 57.991 57.991 59.435 -1.444 RESID 100 (E): CB 31.097 31.097 29.275 1.822 RESID 100 (E): H 7.844 7.844 8.707 -0.863 RESID 101 (K): N 120.722 120.722 119.112 1.610 RESID 101 (K): HA 3.845 3.845 3.919 -0.074 RESID 101 (K): C 178.250 178.250 178.309 -0.059 RESID 101 (K): CA 60.617 60.617 59.879 0.738 RESID 101 (K): CB 32.857 32.857 32.225 0.632 RESID 101 (K): H 8.340 8.340 7.974 0.366 RESID 102 (K): N 117.984 117.984 119.390 -1.406 RESID 102 (K): HA 4.118 4.118 4.059 0.059 RESID 102 (K): C 179.027 179.027 178.824 0.203 RESID 102 (K): CA 59.678 59.678 59.161 0.517 RESID 102 (K): CB 32.471 32.471 31.987 0.484 RESID 102 (K): H 7.837 7.837 7.400 0.437 RESID 103 (S): N 113.241 113.241 115.354 -2.113 RESID 103 (S): HA 4.307 4.307 4.180 0.127 RESID 103 (S): C 177.670 177.670 176.688 0.982 RESID 103 (S): CA 61.695 61.695 61.656 0.039 RESID 103 (S): CB 62.531 62.531 62.871 -0.340 RESID 103 (S): H 7.995 7.995 8.123 -0.128 RESID 104 (L): N 121.281 121.281 121.398 -0.117 RESID 104 (L): HA 4.242 4.242 4.009 0.233 RESID 104 (L): C 179.883 179.883 179.031 0.852 RESID 104 (L): CA 57.958 57.958 57.891 0.067 RESID 104 (L): CB 41.934 41.934 41.784 0.150 RESID 104 (L): H 8.066 8.066 8.639 -0.573 RESID 105 (Q): N 122.396 122.396 118.457 3.939 RESID 105 (Q): HA 4.069 4.069 4.010 0.059 RESID 105 (Q): C 178.833 178.833 178.912 -0.079 RESID 105 (Q): CA 59.586 59.586 58.529 1.057 RESID 105 (Q): CB 28.160 28.160 28.084 0.076 RESID 105 (Q): H 8.965 8.965 8.071 0.894 RESID 106 (E): N 120.590 120.590 121.379 -0.789 RESID 106 (E): HA 4.138 4.138 4.052 0.086 RESID 106 (E): C 179.631 179.631 179.152 0.479 RESID 106 (E): CA 59.582 59.582 59.419 0.163 RESID 106 (E): CB 29.476 29.476 29.505 -0.029 RESID 106 (E): H 8.199 8.199 8.204 -0.005 RESID 107 (L): N 119.888 119.888 120.654 -0.766 RESID 107 (L): HA 4.150 4.150 4.030 0.120 RESID 107 (L): C 179.661 179.661 178.856 0.805 RESID 107 (L): CA 57.706 57.706 58.128 -0.422 RESID 107 (L): CB 42.464 42.464 42.194 0.270 RESID 107 (L): H 7.953 7.953 8.002 -0.049 RESID 108 (T): N 115.260 115.260 115.380 -0.120 RESID 108 (T): HA 4.299 4.299 3.925 0.374 RESID 108 (T): C 176.166 176.166 176.945 -0.779 RESID 108 (T): CA 67.673 67.673 67.302 0.371 RESID 108 (T): CB 67.465 67.465 68.481 -1.016 RESID 108 (T): H 8.645 8.645 8.532 0.113 RESID 109 (S): N 118.325 118.325 116.676 1.649 RESID 109 (S): HA 4.151 4.151 4.235 -0.084 RESID 109 (S): C 177.444 177.444 176.135 1.309 RESID 109 (S): CA 61.720 61.720 61.295 0.425 RESID 109 (S): CB 62.277 62.277 63.036 -0.759 RESID 109 (S): H 8.285 8.285 8.001 0.284 RESID 110 (K): N 122.423 122.423 122.844 -0.421 RESID 110 (K): HA 4.128 4.128 4.079 0.049 RESID 110 (K): C 178.884 178.884 178.928 -0.044 RESID 110 (K): CA 59.819 59.819 59.666 0.153 RESID 110 (K): CB 32.401 32.401 32.328 0.073 RESID 110 (K): H 7.582 7.582 8.011 -0.429 RESID 111 (L): N 120.270 120.270 120.055 0.215 RESID 111 (L): HA 4.086 4.086 4.137 -0.051 RESID 111 (L): C 177.917 177.917 178.822 -0.905 RESID 111 (L): CA 57.832 57.832 57.988 -0.156 RESID 111 (L): CB 41.085 41.085 42.215 -1.130 RESID 111 (L): H 7.947 7.947 8.050 -0.103 RESID 112 (F): N 116.713 116.713 117.557 -0.844 RESID 112 (F): HA 4.296 4.296 4.241 0.055 RESID 112 (F): C 177.965 177.965 177.931 0.034 RESID 112 (F): CA 62.640 62.640 61.014 1.626 RESID 112 (F): CB 37.213 37.213 38.375 -1.162 RESID 112 (F): H 8.697 8.697 8.028 0.669 RESID 113 (S): N 116.862 116.862 116.903 -0.041 RESID 113 (S): HA 4.470 4.470 4.144 0.326 RESID 113 (S): C 176.759 176.759 176.710 0.049 RESID 113 (S): CA 62.121 62.121 61.951 0.170 RESID 113 (S): CB 62.139 62.139 62.880 -0.741 RESID 113 (S): H 8.110 8.110 8.623 -0.513 RESID 114 (S): N 119.109 119.109 118.614 0.495 RESID 114 (S): HA 4.295 4.295 4.223 0.072 RESID 114 (S): C 176.318 176.318 176.269 0.049 RESID 114 (S): CA 62.939 62.939 62.296 0.643 RESID 114 (S): CB 63.178 63.178 63.029 0.149 RESID 114 (S): H 8.165 8.165 7.680 0.485 RESID 115 (I): N 123.838 123.838 123.572 0.266 RESID 115 (I): HA 3.641 3.641 3.648 -0.007 RESID 115 (I): C 179.528 179.528 177.167 2.361 RESID 115 (I): CA 66.148 66.148 65.777 0.371 RESID 115 (I): CB 37.727 37.727 37.777 -0.050 RESID 115 (I): H 8.135 8.135 7.803 0.332 RESID 116 (D): N 120.581 120.581 120.273 0.308 RESID 116 (D): HA 4.439 4.439 4.312 0.127 RESID 116 (D): C 179.669 179.669 178.305 1.364 RESID 116 (D): CA 57.699 57.699 57.888 -0.189 RESID 116 (D): CB 39.584 39.584 40.892 -1.308 RESID 116 (D): H 8.131 8.131 8.307 -0.176 RESID 117 (N): N 119.439 119.439 118.785 0.654 RESID 117 (N): HA 4.320 4.320 4.325 -0.005 RESID 117 (N): C 177.334 177.334 177.655 -0.321 RESID 117 (N): CA 55.653 55.653 55.714 -0.061 RESID 117 (N): CB 36.116 36.116 37.694 -1.578 RESID 117 (N): H 7.953 7.953 8.000 -0.047 RESID 118 (L): N 125.510 125.510 121.987 3.523 RESID 118 (L): HA 4.244 4.244 4.242 0.002 RESID 118 (L): C 176.811 176.811 178.190 -1.379 RESID 118 (L): CA 57.769 57.769 58.157 -0.388 RESID 118 (L): CB 40.877 40.877 42.047 -1.170 RESID 118 (L): H 8.352 8.352 7.967 0.385 RESID 119 (D): N 120.222 120.222 120.055 0.167 RESID 119 (D): HA 4.125 4.125 4.205 -0.080 RESID 119 (D): C 178.310 178.310 178.138 0.172 RESID 119 (D): CA 57.940 57.940 57.222 0.718 RESID 119 (D): CB 41.848 41.848 40.715 1.133 RESID 119 (D): H 8.579 8.579 8.392 0.187 RESID 120 (H): N 117.587 117.587 119.042 -1.455 RESID 120 (H): HA 4.115 4.115 4.286 -0.171 RESID 120 (H): C 176.573 176.573 177.704 -1.131 RESID 120 (H): CA 60.844 60.844 59.778 1.067 RESID 120 (H): CB 29.010 29.010 29.690 -0.680 RESID 120 (H): H 8.170 8.170 8.204 -0.034 RESID 121 (A): N 121.398 121.398 121.622 -0.224 RESID 121 (A): HA 3.994 3.994 4.153 -0.159 RESID 121 (A): C 178.239 178.239 179.074 -0.835 RESID 121 (A): CA 54.800 54.800 55.309 -0.509 RESID 121 (A): CB 17.844 17.844 18.300 -0.456 RESID 121 (A): H 8.168 8.168 8.372 -0.204 RESID 122 (A): N 117.609 117.609 121.167 -3.558 RESID 122 (A): HA 3.871 3.871 4.576 -0.705 RESID 122 (A): C 179.738 179.738 180.482 -0.744 RESID 122 (A): CA 54.459 54.459 55.243 -0.784 RESID 122 (A): CB 19.320 19.320 18.331 0.989 RESID 122 (A): H 7.822 7.822 7.969 -0.147 RESID 123 (K): N 122.148 122.148 119.335 2.813 RESID 123 (K): HA 3.811 3.811 4.107 -0.296 RESID 123 (K): C 178.828 178.828 178.158 0.670 RESID 123 (K): CA 59.565 59.565 58.810 0.755 RESID 123 (K): CB 32.068 32.068 32.670 -0.602 RESID 123 (K): H 8.062 8.062 8.057 0.005 RESID 124 (I): N 108.686 108.686 118.334 -9.648 RESID 124 (I): HA 4.128 4.128 4.001 0.127 RESID 124 (I): C 174.838 174.838 175.106 -0.268 RESID 124 (I): CA 61.063 61.063 60.501 0.562 RESID 124 (I): CB 37.200 37.200 38.257 -1.057 RESID 124 (I): H 7.457 7.457 7.955 -0.498 RESID 125 (K): N 120.011 120.011 118.276 1.735 RESID 125 (K): HA 4.294 4.294 2.786 1.508 RESID 125 (K): C 174.814 174.814 174.963 -0.149 RESID 125 (K): CA 55.940 55.940 56.972 -1.032 RESID 125 (K): CB 28.903 28.903 29.478 -0.575 RESID 125 (K): H 7.121 7.121 7.467 -0.346 RESID 126 (S): N 111.274 111.274 115.498 -4.224 RESID 126 (S): HA 5.103 5.103 4.882 0.221 RESID 126 (S): C 173.482 173.482 173.751 -0.269 RESID 126 (S): CA 53.133 53.133 54.819 -1.686 RESID 126 (S): CB 63.518 63.518 64.214 -0.696 RESID 126 (S): H 7.274 7.274 8.138 -0.864 RESID 127 (P): HA 4.480 4.480 4.701 -0.221 RESID 127 (P): C 179.083 179.083 178.377 0.706 RESID 127 (P): CA 65.872 65.872 64.577 1.295 RESID 127 (P): CB 32.537 32.537 32.311 0.226 RESID 128 (T): N 109.654 109.654 114.079 -4.425 RESID 128 (T): HA 4.145 4.145 4.101 0.044 RESID 128 (T): C 178.503 178.503 176.851 1.652 RESID 128 (T): CA 65.146 65.146 66.543 -1.397 RESID 128 (T): CB 67.844 67.844 67.926 -0.082 RESID 128 (T): H 7.833 7.833 7.986 -0.153 RESID 129 (E): N 122.672 122.672 121.975 0.697 RESID 129 (E): HA 4.096 4.096 4.033 0.063 RESID 129 (E): C 178.122 178.122 178.459 -0.337 RESID 129 (E): CA 58.732 58.732 58.783 -0.051 RESID 129 (E): CB 30.403 30.403 28.823 1.580 RESID 129 (E): H 8.077 8.077 7.776 0.301 RESID 130 (A): N 122.154 122.154 123.316 -1.162 RESID 130 (A): HA 4.060 4.060 4.307 -0.247 RESID 130 (A): C 179.145 179.145 179.847 -0.702 RESID 130 (A): CA 55.514 55.514 55.698 -0.184 RESID 130 (A): CB 18.188 18.188 18.507 -0.319 RESID 130 (A): H 8.733 8.733 8.066 0.666 RESID 131 (E): N 117.714 117.714 118.143 -0.429 RESID 131 (E): HA 4.073 4.073 4.167 -0.094 RESID 131 (E): C 179.714 179.714 179.044 0.670 RESID 131 (E): CA 60.181 60.181 59.456 0.725 RESID 131 (E): CB 29.454 29.454 29.406 0.048 RESID 131 (E): H 8.348 8.348 8.323 0.025 RESID 132 (K): N 120.922 120.922 120.873 0.049 RESID 132 (K): HA 4.042 4.042 3.986 0.056 RESID 132 (K): C 180.047 180.047 179.319 0.728 RESID 132 (K): CA 59.034 59.034 59.627 -0.593 RESID 132 (K): CB 32.176 32.176 32.306 -0.130 RESID 132 (K): H 7.595 7.595 7.824 -0.229 RESID 133 (Y): N 116.687 116.687 117.575 -0.888 RESID 133 (Y): HA 4.475 4.475 4.435 0.040 RESID 133 (Y): C 179.167 179.167 178.684 0.483 RESID 133 (Y): CA 62.581 62.581 59.163 3.418 RESID 133 (Y): CB 36.957 36.957 37.891 -0.933 RESID 133 (Y): H 8.568 8.568 8.251 0.317 RESID 134 (Y): N 126.966 126.966 122.365 4.601 RESID 134 (Y): HA 4.180 4.180 4.239 -0.059 RESID 134 (Y): C 176.382 176.382 177.592 -1.210 RESID 134 (Y): CA 63.329 63.329 61.431 1.898 RESID 134 (Y): CB 38.054 38.054 38.250 -0.196 RESID 134 (Y): H 9.591 9.591 8.728 0.863 RESID 135 (G): N 106.437 106.437 105.953 0.484 RESID 135 (G): C 177.239 177.239 176.026 1.213 RESID 135 (G): CA 47.426 47.426 47.110 0.316 RESID 135 (G): H 8.182 8.182 8.695 -0.513 RESID 136 (Q): N 119.338 119.338 121.298 -1.960 RESID 136 (Q): HA 4.150 4.150 4.016 0.134 RESID 136 (Q): C 177.682 177.682 178.677 -0.995 RESID 136 (Q): CA 59.093 59.093 58.982 0.111 RESID 136 (Q): CB 28.789 28.789 28.745 0.043 RESID 136 (Q): H 7.615 7.615 7.751 -0.136 RESID 137 (T): N 118.566 118.566 117.523 1.043 RESID 137 (T): HA 4.131 4.131 4.020 0.111 RESID 137 (T): C 177.307 177.307 176.433 0.874 RESID 137 (T): CA 68.317 68.317 66.999 1.318 RESID 137 (T): CB 67.191 67.191 68.427 -1.236 RESID 137 (T): H 8.053 8.053 8.185 -0.132 RESID 138 (V): N 121.457 121.457 121.591 -0.134 RESID 138 (V): HA 3.191 3.191 3.331 -0.140 RESID 138 (V): C 177.718 177.718 177.537 0.181 RESID 138 (V): CA 67.231 67.231 66.828 0.403 RESID 138 (V): CB 31.430 31.430 31.067 0.363 RESID 138 (V): H 8.324 8.324 8.226 0.098 RESID 139 (S): N 113.316 113.316 115.570 -2.254 RESID 139 (S): HA 4.189 4.189 4.036 0.153 RESID 139 (S): C 177.385 177.385 176.777 0.608 RESID 139 (S): CA 61.748 61.748 61.812 -0.064 RESID 139 (S): CB 62.475 62.475 62.741 -0.266 RESID 139 (S): H 7.481 7.481 7.890 -0.409 RESID 140 (N): N 119.386 119.386 121.159 -1.773 RESID 140 (N): HA 4.546 4.546 4.515 0.031 RESID 140 (N): C 178.003 178.003 177.776 0.227 RESID 140 (N): CA 55.941 55.941 56.672 -0.731 RESID 140 (N): CB 38.909 38.909 38.698 0.211 RESID 140 (N): H 8.467 8.467 8.044 0.423 RESID 141 (I): N 123.371 123.371 121.197 2.174 RESID 141 (I): HA 3.549 3.549 3.594 -0.045 RESID 141 (I): C 177.242 177.242 177.581 -0.339 RESID 141 (I): CA 65.195 65.195 65.625 -0.430 RESID 141 (I): CB 36.316 36.316 37.659 -1.343 RESID 141 (I): H 9.189 9.189 8.486 0.703 RESID 142 (N): N 119.151 119.151 118.429 0.722 RESID 142 (N): HA 4.445 4.445 4.351 0.095 RESID 142 (N): C 178.762 178.762 177.601 1.161 RESID 142 (N): CA 56.454 56.454 56.976 -0.522 RESID 142 (N): CB 37.264 37.264 38.535 -1.271 RESID 142 (N): H 8.288 8.288 8.006 0.282 RESID 143 (E): N 119.853 119.853 120.542 -0.689 RESID 143 (E): HA 4.145 4.145 4.030 0.115 RESID 143 (E): C 179.037 179.037 179.335 -0.298 RESID 143 (E): CA 59.643 59.643 59.301 0.342 RESID 143 (E): CB 29.635 29.635 29.802 -0.167 RESID 143 (E): H 7.800 7.800 8.234 -0.434 RESID 144 (V): N 119.901 119.901 119.767 0.134 RESID 144 (V): HA 3.491 3.491 3.628 -0.137 RESID 144 (V): C 177.908 177.908 177.671 0.237 RESID 144 (V): CA 66.941 66.941 66.142 0.799 RESID 144 (V): CB 31.571 31.571 31.854 -0.283 RESID 144 (V): H 7.919 7.919 8.232 -0.313 RESID 145 (L): N 118.426 118.426 119.534 -1.108 RESID 145 (L): HA 3.916 3.916 4.160 -0.244 RESID 145 (L): C 180.097 180.097 179.370 0.727 RESID 145 (L): CA 58.156 58.156 56.992 1.164 RESID 145 (L): CB 40.967 40.967 40.692 0.275 RESID 145 (L): H 8.982 8.982 7.931 1.051 RESID 146 (A): N 119.677 119.677 122.147 -2.470 RESID 146 (A): HA 4.194 4.194 4.121 0.073 RESID 146 (A): C 179.476 179.476 179.192 0.284 RESID 146 (A): CA 54.735 54.735 54.978 -0.243 RESID 146 (A): CB 17.929 17.929 18.351 -0.422 RESID 146 (A): H 7.513 7.513 8.156 -0.643 RESID 147 (K): N 116.071 116.071 115.680 0.391 RESID 147 (K): HA 4.381 4.381 4.255 0.126 RESID 147 (K): C 177.596 177.596 177.213 0.383 RESID 147 (K): CA 55.357 55.357 56.629 -1.272 RESID 147 (K): CB 32.716 32.716 32.161 0.555 RESID 147 (K): H 7.600 7.600 7.455 0.145 RESID 148 (L): N 119.200 119.200 119.443 -0.243 RESID 148 (L): HA 4.197 4.197 4.396 -0.199 RESID 148 (L): C 177.001 177.001 177.528 -0.527 RESID 148 (L): CA 55.952 55.952 54.368 1.584 RESID 148 (L): CB 42.332 42.332 42.247 0.085 RESID 148 (L): H 7.664 7.664 7.304 0.360 N HA C CA CB H RESID 3 (R): 1.524 0.223 -0.085 -1.249 3.674 0.241 RESID 4 (P): ----- -0.057 0.814 -0.156 -0.714 ----- RESID 5 (I): 5.685 -0.420 1.814 1.188 -2.103 0.503 RESID 6 (V): 4.540 -0.076 -0.909 -0.845 0.052 -0.175 RESID 7 (V): 3.539 -0.006 -0.430 -0.095 0.378 0.469 RESID 8 (G): -1.682 ----- -2.211 -1.684 ----- -0.377 RESID 9 (P): ----- ----- -0.521 0.033 -0.265 ----- RESID 10 (P): ----- ----- -1.524 -0.370 -0.759 ----- RESID 11 (P): ----- ----- -1.662 0.009 -0.080 ----- RESID 12 (P): ----- -0.008 -0.061 -1.793 0.254 ----- RESID 13 (L): 5.704 -0.242 0.559 -0.251 0.961 0.220 RESID 14 (S): 2.395 -0.079 -0.508 0.229 -1.676 0.586 RESID 15 (G): -0.713 ----- -0.560 0.271 ----- 0.028 RESID 16 (G): -0.546 ----- 0.461 0.148 ----- 0.469 RESID 17 (L): 2.998 0.450 0.415 -0.961 0.508 -0.107 RESID 18 (P): ----- 0.023 0.732 -0.183 -0.623 ----- RESID 19 (G): 2.290 ----- 1.192 -0.179 ----- 1.203 RESID 20 (T): -2.403 -0.022 0.390 -0.489 0.614 -0.162 RESID 21 (E): 3.439 -0.076 0.855 1.945 -0.401 1.112 RESID 22 (N): 0.536 0.279 -0.814 -0.076 0.861 -0.158 RESID 23 (S): 0.905 0.166 0.180 -0.702 1.000 -0.312 RESID 24 (D): 2.302 0.030 0.246 0.099 -0.565 0.686 RESID 25 (Q): -0.328 0.051 0.687 0.473 -0.654 0.630 RESID 26 (A): -2.514 0.028 0.208 -0.350 -0.720 -0.217 RESID 27 (R): -1.776 0.180 0.479 -2.166 -0.148 -0.358 RESID 28 (D): 3.998 -0.176 0.626 0.610 0.543 0.463 RESID 29 (G): -4.328 ----- -0.263 -0.411 ----- -0.063 RESID 30 (T): -0.242 0.246 0.015 -0.898 0.641 0.195 RESID 31 (L): 2.187 0.097 -0.161 -0.274 -0.184 -0.047 RESID 32 (P): ----- -0.193 -0.021 1.315 -0.833 ----- RESID 33 (Y): 0.454 0.265 -0.155 -0.795 1.413 -0.423 RESID 34 (T): 3.785 0.734 -0.129 -1.551 1.989 -0.559 RESID 35 (K): 1.980 0.556 ----- -2.731 0.619 0.735 RESID 36 (D): ----- -0.467 0.385 1.684 1.850 -0.427 RESID 37 (R): -2.607 -0.239 0.119 1.026 0.724 1.120 RESID 38 (F): 2.681 -0.057 1.781 2.030 1.412 0.440 RESID 39 (Y): 3.224 -0.062 2.524 -1.644 1.700 0.374 RESID 40 (L): -0.981 -0.245 ----- 1.299 -2.122 1.169 RESID 41 (Q): ----- ----- 0.246 0.280 -1.567 ----- RESID 42 (P): ----- 0.113 0.611 0.543 -0.553 ----- RESID 43 (L): 5.300 -0.093 -1.092 0.029 3.194 0.244 RESID 44 (P): ----- ----- -1.153 -0.083 -0.286 ----- RESID 45 (P): ----- -0.357 0.078 1.665 0.560 ----- RESID 46 (T): 1.803 -0.144 -0.061 0.525 0.014 0.329 RESID 47 (E): -0.060 -0.270 0.704 1.268 1.282 -0.153 RESID 48 (A): 3.207 -0.195 0.636 0.519 -0.158 1.590 RESID 49 (A): -1.600 -0.070 -0.360 0.520 -0.727 0.128 RESID 50 (Q): -2.325 0.024 0.216 -0.559 -1.001 -0.862 RESID 51 (R): 2.296 -0.134 0.493 0.987 -1.078 0.235 RESID 52 (A): -0.900 -0.052 0.120 -0.712 -1.171 0.343 RESID 53 (K): -1.142 -0.119 1.545 1.143 0.122 -0.528 RESID 54 (V): 1.704 0.075 1.856 1.188 -0.172 0.110 RESID 55 (S): 2.258 0.154 -0.043 0.482 -0.417 0.777 RESID 56 (A): -2.718 -0.185 -0.460 0.794 -0.416 0.801 RESID 57 (S): -0.727 0.206 0.680 0.139 -0.084 0.370 RESID 58 (E): 0.962 0.075 2.169 0.402 3.267 0.152 RESID 59 (I): 3.462 0.007 -0.672 1.298 -1.206 0.734 RESID 60 (L): -2.755 0.018 1.639 -0.042 -0.627 0.014 RESID 61 (N): -1.287 0.295 -0.230 -1.366 0.176 -0.176 RESID 62 (V): -6.422 0.695 -0.361 -1.169 0.891 0.576 RESID 63 (K): 1.051 -0.353 -1.177 -0.840 -0.234 -0.625 RESID 64 (Q): -2.733 -0.068 -0.950 0.067 -1.262 -0.085 RESID 65 (F): -3.897 0.184 1.690 -1.700 0.129 -1.123 RESID 66 (I): 1.668 0.553 -3.400 1.589 1.272 -0.515 RESID 67 (D): -6.684 -0.044 0.075 1.034 -0.322 -1.162 RESID 68 (R): -4.657 0.059 -1.052 -0.505 0.674 -0.316 RESID 69 (K): 2.381 1.158 -0.568 -0.052 -2.206 0.328 RESID 70 (A): 1.708 0.233 -0.227 -1.554 -0.214 0.804 RESID 71 (W): -3.777 0.018 -1.497 0.005 0.308 -0.061 RESID 72 (P): ----- ----- 1.527 1.213 -1.471 ----- RESID 74 (L): ----- 0.042 ----- -4.024 1.376 -0.312 RESID 75 (Q): -4.600 0.024 -0.086 3.202 ----- -0.376 RESID 76 (N): 5.334 -0.081 2.487 2.985 -1.885 0.468 RESID 77 (D): 1.535 0.020 -0.317 1.242 1.103 0.553 RESID 78 (L): -2.115 -0.017 -0.401 0.060 1.275 0.610 RESID 79 (R): -2.343 -0.081 0.824 0.366 0.154 0.414 RESID 80 (L): -1.627 -0.161 -0.317 -0.406 0.582 -0.917 RESID 81 (R): -3.069 -0.337 0.784 -0.263 0.227 -0.193 RESID 82 (A): -2.279 0.266 -0.192 0.530 0.908 1.059 RESID 83 (S): -1.100 -0.046 3.130 -0.423 -0.339 -0.139 RESID 84 (Y): -7.818 -0.818 -2.291 -2.532 3.740 -0.602 RESID 85 (L): 0.653 -0.295 -1.298 1.950 -0.071 -0.200 RESID 86 (R): -4.983 -0.079 -0.457 1.080 0.217 -0.480 RESID 87 (Y): -0.851 -0.082 -0.010 -3.028 1.336 0.467 RESID 88 (D): -1.875 0.010 -0.215 0.527 1.565 0.500 RESID 89 (L): -1.919 -0.037 -0.530 1.345 0.855 -0.002 RESID 90 (K): -2.801 -0.055 1.122 1.004 -0.355 0.040 RESID 91 (T): 1.205 -0.310 2.985 0.588 -0.640 -0.191 RESID 92 (V): -4.292 -0.566 0.192 0.959 1.069 -0.017 RESID 93 (I): 4.053 -0.376 1.150 2.437 1.701 0.945 RESID 94 (S): -4.458 -0.098 -1.271 0.801 0.030 -0.029 RESID 95 (A): -2.361 0.323 0.407 -2.084 0.341 -0.529 RESID 96 (K): 2.805 -0.768 -0.251 -0.028 -1.388 -0.026 RESID 97 (P): ----- -0.171 1.159 -0.602 0.902 ----- RESID 98 (K): 0.639 -0.580 0.440 4.848 0.409 1.077 RESID 99 (D): -3.145 0.044 -0.374 -0.171 -1.013 0.543 RESID 100 (E): 0.931 0.304 -0.569 -1.444 1.822 -0.863 RESID 101 (K): 1.610 -0.074 -0.059 0.738 0.632 0.366 RESID 102 (K): -1.406 0.059 0.203 0.517 0.484 0.437 RESID 103 (S): -2.113 0.127 0.982 0.039 -0.340 -0.128 RESID 104 (L): -0.117 0.233 0.852 0.067 0.150 -0.573 RESID 105 (Q): 3.939 0.059 -0.079 1.057 0.076 0.894 RESID 106 (E): -0.789 0.086 0.479 0.163 -0.029 -0.005 RESID 107 (L): -0.766 0.120 0.805 -0.422 0.270 -0.049 RESID 108 (T): -0.120 0.374 -0.779 0.371 -1.016 0.113 RESID 109 (S): 1.649 -0.084 1.309 0.425 -0.759 0.284 RESID 110 (K): -0.421 0.049 -0.044 0.153 0.073 -0.429 RESID 111 (L): 0.215 -0.051 -0.905 -0.156 -1.130 -0.103 RESID 112 (F): -0.844 0.055 0.034 1.626 -1.162 0.669 RESID 113 (S): -0.041 0.326 0.049 0.170 -0.741 -0.513 RESID 114 (S): 0.495 0.072 0.049 0.643 0.149 0.485 RESID 115 (I): 0.266 -0.007 2.361 0.371 -0.050 0.332 RESID 116 (D): 0.308 0.127 1.364 -0.189 -1.308 -0.176 RESID 117 (N): 0.654 -0.005 -0.321 -0.061 -1.578 -0.047 RESID 118 (L): 3.523 0.002 -1.379 -0.388 -1.170 0.385 RESID 119 (D): 0.167 -0.080 0.172 0.718 1.133 0.187 RESID 120 (H): -1.455 -0.171 -1.131 1.067 -0.680 -0.034 RESID 121 (A): -0.224 -0.159 -0.835 -0.509 -0.456 -0.204 RESID 122 (A): -3.558 -0.705 -0.744 -0.784 0.989 -0.147 RESID 123 (K): 2.813 -0.296 0.670 0.755 -0.602 0.005 RESID 124 (I): -9.648 0.127 -0.268 0.562 -1.057 -0.498 RESID 125 (K): 1.735 1.508 -0.149 -1.032 -0.575 -0.346 RESID 126 (S): -4.224 0.221 -0.269 -1.686 -0.696 -0.864 RESID 127 (P): ----- -0.221 0.706 1.295 0.226 ----- RESID 128 (T): -4.425 0.044 1.652 -1.397 -0.082 -0.153 RESID 129 (E): 0.697 0.063 -0.337 -0.051 1.580 0.301 RESID 130 (A): -1.162 -0.247 -0.702 -0.184 -0.319 0.666 RESID 131 (E): -0.429 -0.094 0.670 0.725 0.048 0.025 RESID 132 (K): 0.049 0.056 0.728 -0.593 -0.130 -0.229 RESID 133 (Y): -0.888 0.040 0.483 3.418 -0.933 0.317 RESID 134 (Y): 4.601 -0.059 -1.210 1.898 -0.196 0.863 RESID 135 (G): 0.484 ----- 1.213 0.316 ----- -0.513 RESID 136 (Q): -1.960 0.134 -0.995 0.111 0.043 -0.136 RESID 137 (T): 1.043 0.111 0.874 1.318 -1.236 -0.132 RESID 138 (V): -0.134 -0.140 0.181 0.403 0.363 0.098 RESID 139 (S): -2.254 0.153 0.608 -0.064 -0.266 -0.409 RESID 140 (N): -1.773 0.031 0.227 -0.731 0.211 0.423 RESID 141 (I): 2.174 -0.045 -0.339 -0.430 -1.343 0.703 RESID 142 (N): 0.722 0.095 1.161 -0.522 -1.271 0.282 RESID 143 (E): -0.689 0.115 -0.298 0.342 -0.167 -0.434 RESID 144 (V): 0.134 -0.137 0.237 0.799 -0.283 -0.313 RESID 145 (L): -1.108 -0.244 0.727 1.164 0.275 1.051 RESID 146 (A): -2.470 0.073 0.284 -0.243 -0.422 -0.643 RESID 147 (K): 0.391 0.126 0.383 -1.272 0.555 0.145 RESID 148 (L): -0.243 -0.199 -0.527 1.584 0.085 0.360 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 130 Average Difference: 0.198 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 146 Average Difference: -0.025 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 143 Average Difference: -0.130 +/- 1.004 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 146 Average Difference: -0.133 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 139 Average Difference: -0.039 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 132 Average Difference: -0.104 +/- 0.520 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 122.464 3.853 RESID 2 (A): HA 4.294 4.294 4.193 0.101 RESID 2 (A): C 177.285 177.285 177.869 -0.584 RESID 2 (A): CA 52.361 52.361 52.496 -0.135 RESID 2 (A): CB 19.135 19.135 20.000 -0.865 RESID 2 (A): H 8.532 8.532 8.341 0.191 RESID 3 (R): N 122.153 122.153 117.887 4.266 RESID 3 (R): HA 4.549 4.549 4.045 0.504 RESID 3 (R): C 174.172 174.172 174.683 -0.511 RESID 3 (R): CA 53.157 53.157 56.068 -2.911 RESID 3 (R): CB 33.689 33.689 28.437 5.252 RESID 3 (R): H 8.365 8.365 8.404 -0.039 RESID 4 (P): HA 4.421 4.421 4.688 -0.267 RESID 4 (P): C 176.611 176.611 176.608 0.003 RESID 4 (P): CA 62.896 62.896 63.161 -0.265 RESID 4 (P): CB 31.678 31.678 30.837 0.841 RESID 5 (I): N 121.708 121.708 120.973 0.735 RESID 5 (I): HA 4.132 4.132 3.976 0.156 RESID 5 (I): C 176.192 176.192 176.453 -0.261 RESID 5 (I): CA 61.082 61.082 64.441 -3.359 RESID 5 (I): CB 38.567 38.567 38.726 -0.159 RESID 5 (I): H 8.299 8.299 8.100 0.199 RESID 6 (V): N 125.784 125.784 116.498 9.286 RESID 6 (V): HA 4.143 4.143 4.177 -0.034 RESID 6 (V): C 175.804 175.804 176.894 -1.090 RESID 6 (V): CA 62.102 62.102 63.149 -1.047 RESID 6 (V): CB 32.651 32.651 34.068 -1.417 RESID 6 (V): H 8.276 8.276 7.590 0.686 RESID 7 (V): N 125.834 125.834 121.136 4.698 RESID 7 (V): HA 4.139 4.139 3.981 0.158 RESID 7 (V): C 176.092 176.092 175.461 0.631 RESID 7 (V): CA 62.148 62.148 63.905 -1.757 RESID 7 (V): CB 32.425 32.425 31.870 0.555 RESID 7 (V): H 8.373 8.373 8.074 0.299 RESID 8 (G): N 113.433 113.433 107.396 6.037 RESID 8 (G): C 170.954 170.954 172.041 -1.087 RESID 8 (G): CA 44.175 44.175 44.599 -0.424 RESID 8 (G): H 8.329 8.329 7.913 0.416 RESID 9 (P): C 174.457 174.457 175.460 -1.003 RESID 9 (P): CA 61.279 61.279 61.340 -0.061 RESID 9 (P): CB 30.772 30.772 31.675 -0.904 RESID 10 (P): C 174.298 174.298 175.588 -1.290 RESID 10 (P): CA 61.352 61.352 61.395 -0.043 RESID 10 (P): CB 30.301 30.301 31.078 -0.777 RESID 11 (P): C 174.799 174.799 176.725 -1.926 RESID 11 (P): CA 61.382 61.382 61.591 -0.209 RESID 11 (P): CB 30.856 30.856 30.810 0.046 RESID 12 (P): HA 4.420 4.420 4.667 -0.247 RESID 12 (P): C 177.050 177.050 176.880 0.170 RESID 12 (P): CA 62.755 62.755 64.692 -1.937 RESID 12 (P): CB 31.867 31.867 32.003 -0.136 RESID 13 (L): N 122.277 122.277 117.237 5.040 RESID 13 (L): HA 4.318 4.318 4.477 -0.159 RESID 13 (L): C 177.667 177.667 176.890 0.777 RESID 13 (L): CA 55.337 55.337 55.511 -0.174 RESID 13 (L): CB 42.132 42.132 41.658 0.474 RESID 13 (L): H 8.390 8.390 7.983 0.407 RESID 14 (S): N 116.217 116.217 112.861 3.356 RESID 14 (S): HA 4.429 4.429 4.677 -0.248 RESID 14 (S): C 175.007 175.007 173.155 1.852 RESID 14 (S): CA 58.305 58.305 56.807 1.498 RESID 14 (S): CB 63.438 63.438 66.527 -3.089 RESID 14 (S): H 8.314 8.314 7.974 0.340 RESID 15 (G): N 110.768 110.768 106.680 4.088 RESID 15 (G): C 174.457 174.457 174.805 -0.348 RESID 15 (G): CA 45.504 45.504 44.204 1.300 RESID 15 (G): H 8.436 8.436 8.265 0.171 RESID 16 (G): N 108.501 108.501 107.499 1.002 RESID 16 (G): C 173.717 173.717 173.376 0.341 RESID 16 (G): CA 44.746 44.746 45.447 -0.701 RESID 16 (G): H 8.237 8.237 8.465 -0.228 RESID 17 (L): N 122.717 122.717 121.559 1.158 RESID 17 (L): HA 4.572 4.572 4.762 -0.190 RESID 17 (L): C 175.465 175.465 174.839 0.626 RESID 17 (L): CA 53.334 53.334 52.226 1.108 RESID 17 (L): CB 41.527 41.527 42.792 -1.266 RESID 17 (L): H 8.180 8.180 7.412 0.768 RESID 18 (P): HA 4.425 4.425 4.530 -0.105 RESID 18 (P): C 177.505 177.505 176.550 0.955 RESID 18 (P): CA 63.535 63.535 62.513 1.022 RESID 18 (P): CB 31.827 31.827 32.837 -1.010 RESID 19 (G): N 109.845 109.845 106.009 3.836 RESID 19 (G): C 174.710 174.710 174.493 0.217 RESID 19 (G): CA 45.378 45.378 45.472 -0.094 RESID 19 (G): H 8.614 8.614 8.165 0.449 RESID 20 (T): N 112.697 112.697 114.369 -1.672 RESID 20 (T): HA 4.362 4.362 4.443 -0.081 RESID 20 (T): C 174.913 174.913 173.625 1.288 RESID 20 (T): CA 61.852 61.852 62.794 -0.942 RESID 20 (T): CB 69.803 69.803 69.591 0.212 RESID 20 (T): H 8.011 8.011 8.060 -0.049 RESID 21 (E): N 123.233 123.233 122.464 0.769 RESID 21 (E): HA 4.282 4.282 4.669 -0.387 RESID 21 (E): C 176.296 176.296 175.261 1.035 RESID 21 (E): CA 56.965 56.965 54.131 2.834 RESID 21 (E): CB 29.941 29.941 31.698 -1.757 RESID 21 (E): H 8.735 8.735 8.412 0.323 RESID 22 (N): N 119.605 119.605 119.841 -0.236 RESID 22 (N): HA 4.735 4.735 4.517 0.218 RESID 22 (N): C 175.406 175.406 175.158 0.248 RESID 22 (N): CA 53.283 53.283 54.274 -0.991 RESID 22 (N): CB 38.855 38.855 38.486 0.369 RESID 22 (N): H 8.511 8.511 8.613 -0.102 RESID 23 (S): N 116.810 116.810 116.621 0.189 RESID 23 (S): HA 4.411 4.411 4.124 0.287 RESID 23 (S): C 174.597 174.597 174.383 0.214 RESID 23 (S): CA 58.700 58.700 59.713 -1.013 RESID 23 (S): CB 63.811 63.811 62.244 1.567 RESID 23 (S): H 8.335 8.335 8.781 -0.446 RESID 24 (D): N 122.299 122.299 118.044 4.255 RESID 24 (D): HA 4.574 4.574 4.563 0.011 RESID 24 (D): C 176.498 176.498 176.880 -0.382 RESID 24 (D): CA 54.905 54.905 53.317 1.588 RESID 24 (D): CB 40.902 40.902 40.076 0.826 RESID 24 (D): H 8.456 8.456 7.912 0.544 RESID 25 (Q): N 120.032 120.032 120.751 -0.719 RESID 25 (Q): HA 4.237 4.237 4.035 0.202 RESID 25 (Q): C 176.011 176.011 175.986 0.025 RESID 25 (Q): CA 56.173 56.173 57.993 -1.821 RESID 25 (Q): CB 29.127 29.127 28.708 0.419 RESID 25 (Q): H 8.188 8.188 7.518 0.670 RESID 26 (A): N 124.260 124.260 122.692 1.568 RESID 26 (A): HA 4.266 4.266 4.356 -0.090 RESID 26 (A): C 178.001 178.001 176.003 1.998 RESID 26 (A): CA 52.623 52.623 51.876 0.747 RESID 26 (A): CB 18.752 18.752 18.826 -0.074 RESID 26 (A): H 8.242 8.242 7.984 0.258 RESID 27 (R): N 120.165 120.165 122.380 -2.215 RESID 27 (R): HA 4.293 4.293 4.633 -0.340 RESID 27 (R): C 176.263 176.263 175.178 1.085 RESID 27 (R): CA 56.166 56.166 54.634 1.532 RESID 27 (R): CB 30.610 30.610 33.883 -3.273 RESID 27 (R): H 8.206 8.206 7.988 0.218 RESID 28 (D): N 120.786 120.786 122.003 -1.217 RESID 28 (D): HA 4.578 4.578 4.795 -0.217 RESID 28 (D): C 176.867 176.867 175.734 1.133 RESID 28 (D): CA 54.304 54.304 54.639 -0.335 RESID 28 (D): CB 40.980 40.980 41.589 -0.609 RESID 28 (D): H 8.318 8.318 8.230 0.088 RESID 29 (G): N 109.645 109.645 107.890 1.755 RESID 29 (G): C 174.550 174.550 172.796 1.754 RESID 29 (G): CA 45.371 45.371 44.556 0.815 RESID 29 (G): H 8.381 8.381 7.812 0.569 RESID 30 (T): N 113.478 113.478 115.665 -2.187 RESID 30 (T): HA 4.279 4.279 4.303 -0.024 RESID 30 (T): C 174.550 174.550 173.996 0.554 RESID 30 (T): CA 62.197 62.197 62.736 -0.539 RESID 30 (T): CB 69.834 69.834 69.370 0.464 RESID 30 (T): H 8.118 8.118 8.138 -0.020 RESID 31 (L): N 125.438 125.438 124.976 0.462 RESID 31 (L): HA 4.605 4.605 4.667 -0.062 RESID 31 (L): C 175.354 175.354 174.359 0.995 RESID 31 (L): CA 52.903 52.903 50.594 2.309 RESID 31 (L): CB 41.753 41.753 44.106 -2.353 RESID 31 (L): H 8.164 8.164 7.778 0.386 RESID 32 (P): HA 4.355 4.355 4.315 0.040 RESID 32 (P): C 176.448 176.448 176.065 0.383 RESID 32 (P): CA 63.183 63.183 62.894 0.289 RESID 32 (P): CB 31.672 31.672 31.223 0.449 RESID 33 (Y): N 119.769 119.769 123.719 -3.950 RESID 33 (Y): HA 4.558 4.558 4.235 0.323 RESID 33 (Y): C 175.914 175.914 176.597 -0.683 RESID 33 (Y): CA 57.839 57.839 60.069 -2.230 RESID 33 (Y): CB 38.335 38.335 38.096 0.239 RESID 33 (Y): H 8.099 8.099 7.873 0.226 RESID 34 (T): N 115.311 115.311 110.610 4.701 RESID 34 (T): HA 4.258 4.258 4.223 0.035 RESID 34 (T): C 174.362 174.362 173.400 0.962 RESID 34 (T): CA 61.462 61.462 60.856 0.606 RESID 34 (T): CB 70.050 70.050 69.058 0.992 RESID 34 (T): H 7.839 7.839 7.611 0.228 RESID 35 (K): N 122.839 122.839 123.654 -0.815 RESID 35 (K): HA 4.192 4.192 4.500 -0.308 RESID 35 (K): CA 56.453 56.453 56.163 0.290 RESID 35 (K): CB 32.750 32.750 32.841 -0.091 RESID 35 (K): H 8.205 8.205 8.302 -0.097 RESID 36 (D): HA 4.455 4.455 4.154 0.301 RESID 36 (D): C 178.037 178.037 177.002 1.035 RESID 36 (D): CA 57.893 57.893 56.346 1.547 RESID 36 (D): CB 42.373 42.373 40.648 1.725 RESID 36 (D): H 7.999 7.999 8.842 -0.843 RESID 37 (R): N 118.703 118.703 119.935 -1.232 RESID 37 (R): HA 3.801 3.801 3.912 -0.111 RESID 37 (R): C 178.008 178.008 177.773 0.235 RESID 37 (R): CA 60.013 60.013 59.215 0.798 RESID 37 (R): CB 30.442 30.442 30.061 0.381 RESID 37 (R): H 8.917 8.917 7.908 1.009 RESID 38 (F): N 117.884 117.884 116.772 1.112 RESID 38 (F): HA 4.103 4.103 4.554 -0.451 RESID 38 (F): C 178.384 178.384 178.173 0.211 RESID 38 (F): CA 61.864 61.864 58.383 3.481 RESID 38 (F): CB 39.203 39.203 37.871 1.332 RESID 38 (F): H 7.572 7.572 7.528 0.044 RESID 39 (Y): N 117.866 117.866 116.242 1.624 RESID 39 (Y): HA 4.490 4.490 4.379 0.111 RESID 39 (Y): C 179.544 179.544 176.893 2.651 RESID 39 (Y): CA 57.673 57.673 59.950 -2.277 RESID 39 (Y): CB 40.834 40.834 38.000 2.834 RESID 39 (Y): H 7.776 7.776 7.841 -0.065 RESID 40 (L): N 119.124 119.124 118.899 0.225 RESID 40 (L): HA 4.078 4.078 4.445 -0.367 RESID 40 (L): CA 58.104 58.104 56.188 1.916 RESID 40 (L): CB 40.334 40.334 43.345 -3.011 RESID 40 (L): H 8.987 8.987 7.683 1.304 RESID 41 (Q): C 173.826 173.826 173.763 0.063 RESID 41 (Q): CA 53.329 53.329 52.726 0.603 RESID 41 (Q): CB 29.121 29.121 30.857 -1.736 RESID 42 (P): HA 4.591 4.591 4.326 0.265 RESID 42 (P): C 176.576 176.576 175.819 0.757 RESID 42 (P): CA 63.414 63.414 62.503 0.911 RESID 42 (P): CB 32.219 32.219 32.096 0.123 RESID 43 (L): N 123.140 123.140 119.993 3.147 RESID 43 (L): HA 4.950 4.950 4.700 0.250 RESID 43 (L): C 174.668 174.668 175.566 -0.898 RESID 43 (L): CA 51.693 51.693 51.772 -0.079 RESID 43 (L): CB 44.496 44.496 41.143 3.353 RESID 43 (L): H 8.436 8.436 7.690 0.746 RESID 44 (P): C 175.261 175.261 176.235 -0.974 RESID 44 (P): CA 61.348 61.348 61.065 0.283 RESID 44 (P): CB 30.811 30.811 31.341 -0.530 RESID 45 (P): HA 3.991 3.991 4.348 -0.357 RESID 45 (P): C 178.342 178.342 178.169 0.173 RESID 45 (P): CA 66.710 66.710 65.060 1.650 RESID 45 (P): CB 32.245 32.245 31.700 0.545 RESID 46 (T): N 113.415 113.415 112.212 1.203 RESID 46 (T): HA 3.987 3.987 4.091 -0.104 RESID 46 (T): C 176.671 176.671 176.721 -0.050 RESID 46 (T): CA 66.476 66.476 65.872 0.604 RESID 46 (T): CB 67.881 67.881 68.168 -0.287 RESID 46 (T): H 8.726 8.726 8.094 0.632 RESID 47 (E): N 122.656 122.656 122.661 -0.005 RESID 47 (E): HA 4.151 4.151 4.370 -0.219 RESID 47 (E): C 179.288 179.288 178.596 0.692 RESID 47 (E): CA 59.399 59.399 58.927 0.472 RESID 47 (E): CB 30.240 30.240 29.429 0.811 RESID 47 (E): H 7.788 7.788 7.904 -0.116 RESID 48 (A): N 125.745 125.745 122.297 3.448 RESID 48 (A): HA 3.988 3.988 4.378 -0.390 RESID 48 (A): C 179.169 179.169 179.249 -0.080 RESID 48 (A): CA 55.177 55.177 54.962 0.214 RESID 48 (A): CB 18.095 18.095 18.338 -0.243 RESID 48 (A): H 9.216 9.216 7.612 1.604 RESID 49 (A): N 118.860 118.860 120.524 -1.664 RESID 49 (A): HA 3.861 3.861 4.016 -0.155 RESID 49 (A): C 178.795 178.795 179.761 -0.966 RESID 49 (A): CA 55.351 55.351 55.326 0.025 RESID 49 (A): CB 17.829 17.829 18.147 -0.318 RESID 49 (A): H 7.876 7.876 7.757 0.119 RESID 50 (Q): N 114.588 114.588 117.849 -3.261 RESID 50 (Q): HA 4.083 4.083 3.991 0.092 RESID 50 (Q): C 178.779 178.779 178.885 -0.106 RESID 50 (Q): CA 58.164 58.164 59.231 -1.067 RESID 50 (Q): CB 27.727 27.727 28.543 -0.816 RESID 50 (Q): H 7.077 7.077 7.735 -0.658 RESID 51 (R): N 122.658 122.658 119.898 2.760 RESID 51 (R): HA 4.130 4.130 4.303 -0.173 RESID 51 (R): C 178.701 178.701 178.771 -0.070 RESID 51 (R): CA 60.411 60.411 59.432 0.979 RESID 51 (R): CB 29.239 29.239 30.372 -1.133 RESID 51 (R): H 8.050 8.050 8.382 -0.332 RESID 52 (A): N 122.617 122.617 122.553 0.064 RESID 52 (A): HA 4.198 4.198 4.140 0.058 RESID 52 (A): C 179.455 179.455 179.386 0.069 RESID 52 (A): CA 54.248 54.248 55.462 -1.214 RESID 52 (A): CB 17.359 17.359 18.275 -0.916 RESID 52 (A): H 8.776 8.776 8.603 0.173 RESID 53 (K): N 115.660 115.660 118.280 -2.620 RESID 53 (K): HA 3.809 3.809 4.029 -0.220 RESID 53 (K): C 179.741 179.741 178.969 0.772 RESID 53 (K): CA 60.418 60.418 59.901 0.517 RESID 53 (K): CB 32.119 32.119 32.403 -0.284 RESID 53 (K): H 7.559 7.559 7.715 -0.156 RESID 54 (V): N 121.965 121.965 120.170 1.795 RESID 54 (V): HA 3.742 3.742 3.855 -0.113 RESID 54 (V): C 179.383 179.383 178.313 1.070 RESID 54 (V): CA 66.732 66.732 65.983 0.749 RESID 54 (V): CB 31.122 31.122 31.148 -0.026 RESID 54 (V): H 7.532 7.532 7.863 -0.331 RESID 55 (S): N 118.423 118.423 116.734 1.689 RESID 55 (S): HA 4.189 4.189 4.365 -0.176 RESID 55 (S): C 176.311 176.311 176.710 -0.399 RESID 55 (S): CA 62.031 62.031 61.980 0.051 RESID 55 (S): CB 62.481 62.481 62.963 -0.482 RESID 55 (S): H 8.796 8.796 8.675 0.121 RESID 56 (A): N 121.540 121.540 123.085 -1.545 RESID 56 (A): HA 3.988 3.988 4.244 -0.256 RESID 56 (A): C 178.860 178.860 179.554 -0.694 RESID 56 (A): CA 55.387 55.387 54.723 0.664 RESID 56 (A): CB 17.976 17.976 18.381 -0.405 RESID 56 (A): H 8.946 8.946 8.208 0.738 RESID 57 (S): N 113.374 113.374 114.409 -1.035 RESID 57 (S): HA 4.383 4.383 4.215 0.168 RESID 57 (S): C 177.322 177.322 176.641 0.681 RESID 57 (S): CA 62.036 62.036 62.130 -0.094 RESID 57 (S): CB 62.812 62.812 62.878 -0.066 RESID 57 (S): H 7.914 7.914 7.897 0.017 RESID 58 (E): N 121.798 121.798 121.123 0.675 RESID 58 (E): HA 4.157 4.157 4.134 0.023 RESID 58 (E): C 180.669 180.669 178.800 1.869 RESID 58 (E): CA 59.268 59.268 59.129 0.139 RESID 58 (E): CB 32.639 32.639 29.703 2.936 RESID 58 (E): H 8.141 8.141 7.682 0.459 RESID 59 (I): N 122.257 122.257 119.617 2.640 RESID 59 (I): HA 3.788 3.788 3.898 -0.110 RESID 59 (I): C 177.566 177.566 178.266 -0.700 RESID 59 (I): CA 65.564 65.564 64.020 1.544 RESID 59 (I): CB 36.539 36.539 37.908 -1.369 RESID 59 (I): H 8.048 8.048 7.288 0.760 RESID 60 (L): N 117.387 117.387 120.175 -2.788 RESID 60 (L): HA 4.182 4.182 4.210 -0.028 RESID 60 (L): C 180.571 180.571 178.122 2.449 RESID 60 (L): CA 57.879 57.879 58.016 -0.137 RESID 60 (L): CB 40.654 40.654 41.305 -0.651 RESID 60 (L): H 7.680 7.680 7.765 -0.085 RESID 61 (N): N 115.815 115.815 115.590 0.225 RESID 61 (N): HA 4.878 4.878 4.839 0.039 RESID 61 (N): C 176.499 176.499 176.526 -0.027 RESID 61 (N): CA 54.041 54.041 53.797 0.244 RESID 61 (N): CB 38.248 38.248 38.351 -0.103 RESID 61 (N): H 7.649 7.649 7.678 -0.029 RESID 62 (V): N 113.212 113.212 122.038 -8.826 RESID 62 (V): HA 4.478 4.478 4.020 0.458 RESID 62 (V): C 177.001 177.001 176.732 0.269 RESID 62 (V): CA 63.379 63.379 64.269 -0.890 RESID 62 (V): CB 31.839 31.839 31.467 0.372 RESID 62 (V): H 8.077 8.077 7.752 0.325 RESID 63 (K): N 122.802 122.802 119.892 2.910 RESID 63 (K): HA 3.284 3.284 3.711 -0.427 RESID 63 (K): C 177.215 177.215 178.996 -1.781 RESID 63 (K): CA 58.637 58.637 58.703 -0.066 RESID 63 (K): CB 31.376 31.376 31.511 -0.135 RESID 63 (K): H 7.065 7.065 8.085 -1.020 RESID 64 (Q): N 115.109 115.109 119.001 -3.892 RESID 64 (Q): HA 4.067 4.067 3.967 0.100 RESID 64 (Q): C 177.275 177.275 178.262 -0.987 RESID 64 (Q): CA 58.142 58.142 58.622 -0.480 RESID 64 (Q): CB 27.096 27.096 28.477 -1.381 RESID 64 (Q): H 7.633 7.633 7.695 -0.062 RESID 65 (F): N 117.172 117.172 118.668 -1.496 RESID 65 (F): HA 4.327 4.327 4.148 0.179 RESID 65 (F): C 177.929 177.929 177.099 0.830 RESID 65 (F): CA 58.959 58.959 61.649 -2.690 RESID 65 (F): CB 39.117 39.117 38.499 0.618 RESID 65 (F): H 7.171 7.171 8.382 -1.211 RESID 66 (I): N 120.163 120.163 118.951 1.212 RESID 66 (I): HA 3.263 3.263 3.670 -0.407 RESID 66 (I): C 174.811 174.811 178.614 -3.803 RESID 66 (I): CA 65.540 65.540 63.974 1.567 RESID 66 (I): CB 37.624 37.624 36.682 0.942 RESID 66 (I): H 7.381 7.381 7.745 -0.364 RESID 67 (D): N 112.431 112.431 120.599 -8.168 RESID 67 (D): HA 4.223 4.223 4.388 -0.165 RESID 67 (D): C 177.672 177.672 177.608 0.064 RESID 67 (D): CA 57.242 57.242 56.696 0.546 RESID 67 (D): CB 39.807 39.807 40.852 -1.045 RESID 67 (D): H 7.014 7.014 7.835 -0.821 RESID 68 (R): N 113.824 113.824 117.074 -3.250 RESID 68 (R): HA 4.257 4.257 4.123 0.134 RESID 68 (R): C 174.692 174.692 175.382 -0.690 RESID 68 (R): CA 55.374 55.374 55.781 -0.407 RESID 68 (R): CB 31.191 31.191 30.282 0.909 RESID 68 (R): H 6.901 6.901 7.520 -0.619 RESID 69 (K): N 118.878 118.878 115.663 3.215 RESID 69 (K): HA 4.238 4.238 2.845 1.393 RESID 69 (K): C 174.137 174.137 175.175 -1.038 RESID 69 (K): CA 56.617 56.617 56.583 0.035 RESID 69 (K): CB 28.499 28.499 29.191 -0.692 RESID 69 (K): H 7.576 7.576 7.373 0.203 RESID 70 (A): N 122.931 122.931 120.914 2.017 RESID 70 (A): HA 4.576 4.576 4.217 0.359 RESID 70 (A): C 177.429 177.429 177.487 -0.058 RESID 70 (A): CA 48.979 48.979 50.684 -1.705 RESID 70 (A): CB 17.116 17.116 16.943 0.173 RESID 70 (A): H 8.021 8.021 7.720 0.301 RESID 71 (W): N 119.538 119.538 122.316 -2.778 RESID 71 (W): HA 4.464 4.464 4.344 0.120 RESID 71 (W): C 175.088 175.088 176.490 -1.402 RESID 71 (W): CA 61.247 61.247 60.825 0.422 RESID 71 (W): CB 27.683 27.683 27.357 0.327 RESID 71 (W): H 7.039 7.039 7.261 -0.222 RESID 72 (P): C 179.767 179.767 177.061 2.706 RESID 72 (P): CA 65.943 65.943 64.634 1.309 RESID 72 (P): CB 29.987 29.987 31.345 -1.358 RESID 74 (L): HA 3.888 3.888 3.620 0.268 RESID 74 (L): CA 53.960 53.960 57.648 -3.688 RESID 74 (L): CB 42.570 42.570 41.698 0.872 RESID 74 (L): H 7.243 7.243 8.859 -1.616 RESID 75 (Q): N 112.641 112.641 115.294 -2.653 RESID 75 (Q): HA 3.960 3.960 4.027 -0.067 RESID 75 (Q): C 177.566 177.566 176.504 1.062 RESID 75 (Q): CA 62.216 62.216 58.120 4.096 RESID 75 (Q): H 7.778 7.778 7.900 -0.122 RESID 76 (N): N 122.906 122.906 118.001 4.905 RESID 76 (N): HA 4.476 4.476 4.660 -0.184 RESID 76 (N): C 179.848 179.848 177.223 2.625 RESID 76 (N): CA 58.720 58.720 55.333 3.387 RESID 76 (N): CB 36.814 36.814 39.797 -2.983 RESID 76 (N): H 7.840 7.840 7.537 0.303 RESID 77 (D): N 122.220 122.220 121.713 0.507 RESID 77 (D): HA 4.456 4.456 4.334 0.122 RESID 77 (D): C 178.326 178.326 178.525 -0.199 RESID 77 (D): CA 58.238 58.238 58.085 0.153 RESID 77 (D): CB 41.976 41.976 40.653 1.323 RESID 77 (D): H 8.751 8.751 8.552 0.199 RESID 78 (L): N 117.943 117.943 120.457 -2.514 RESID 78 (L): HA 4.011 4.011 3.808 0.203 RESID 78 (L): C 178.037 178.037 177.943 0.094 RESID 78 (L): CA 58.337 58.337 58.596 -0.259 RESID 78 (L): CB 43.220 43.220 41.830 1.390 RESID 78 (L): H 8.679 8.679 7.841 0.838 RESID 79 (R): N 115.864 115.864 118.376 -2.512 RESID 79 (R): HA 3.986 3.986 3.989 -0.003 RESID 79 (R): C 179.640 179.640 178.870 0.770 RESID 79 (R): CA 59.449 59.449 59.260 0.189 RESID 79 (R): CB 30.038 30.038 29.826 0.212 RESID 79 (R): H 8.019 8.019 7.476 0.543 RESID 80 (L): N 120.372 120.372 121.507 -1.135 RESID 80 (L): HA 3.921 3.921 4.087 -0.166 RESID 80 (L): C 178.661 178.661 178.825 -0.164 RESID 80 (L): CA 57.886 57.886 58.295 -0.409 RESID 80 (L): CB 42.408 42.408 41.616 0.792 RESID 80 (L): H 7.417 7.417 8.332 -0.915 RESID 81 (R): N 114.977 114.977 118.386 -3.409 RESID 81 (R): HA 3.915 3.915 4.062 -0.147 RESID 81 (R): C 179.411 179.411 178.704 0.707 RESID 81 (R): CA 57.912 57.912 57.330 0.582 RESID 81 (R): CB 29.374 29.374 28.813 0.561 RESID 81 (R): H 8.397 8.397 8.437 -0.040 RESID 82 (A): N 119.805 119.805 122.328 -2.523 RESID 82 (A): HA 4.181 4.181 3.890 0.291 RESID 82 (A): C 179.414 179.414 179.991 -0.577 RESID 82 (A): CA 55.488 55.488 54.970 0.518 RESID 82 (A): CB 18.698 18.698 17.553 1.145 RESID 82 (A): H 9.140 9.140 8.227 0.913 RESID 83 (S): N 114.702 114.702 115.918 -1.216 RESID 83 (S): HA 4.253 4.253 3.994 0.259 RESID 83 (S): C 179.787 179.787 176.014 3.773 RESID 83 (S): CA 61.927 61.927 62.280 -0.353 RESID 83 (S): CB 62.704 62.704 63.035 -0.331 RESID 83 (S): H 7.751 7.751 7.947 -0.196 RESID 84 (Y): N 113.337 113.337 122.865 -9.528 RESID 84 (Y): HA 3.286 3.286 4.208 -0.922 RESID 84 (Y): C 175.253 175.253 177.297 -2.044 RESID 84 (Y): CA 59.142 59.142 61.924 -2.782 RESID 84 (Y): CB 42.023 42.023 38.604 3.419 RESID 84 (Y): H 7.045 7.045 7.949 -0.904 RESID 85 (L): N 121.592 121.592 120.570 1.022 RESID 85 (L): HA 3.793 3.793 4.046 -0.253 RESID 85 (L): C 177.337 177.337 178.437 -1.100 RESID 85 (L): CA 59.137 59.137 58.089 1.048 RESID 85 (L): CB 41.724 41.724 41.618 0.106 RESID 85 (L): H 7.817 7.817 8.613 -0.796 RESID 86 (R): N 115.275 115.275 119.504 -4.229 RESID 86 (R): HA 3.836 3.836 3.918 -0.082 RESID 86 (R): C 178.060 178.060 178.555 -0.495 RESID 86 (R): CA 60.211 60.211 58.837 1.373 RESID 86 (R): CB 30.005 30.005 29.423 0.582 RESID 86 (R): H 8.091 8.091 8.254 -0.163 RESID 87 (Y): N 115.945 115.945 118.182 -2.237 RESID 87 (Y): HA 4.340 4.340 4.185 0.155 RESID 87 (Y): C 177.599 177.599 178.637 -1.038 RESID 87 (Y): CA 56.443 56.443 59.669 -3.226 RESID 87 (Y): CB 38.864 38.864 37.282 1.581 RESID 87 (Y): H 8.164 8.164 7.561 0.603 RESID 88 (D): N 120.649 120.649 120.219 0.430 RESID 88 (D): HA 4.440 4.440 4.337 0.103 RESID 88 (D): C 178.265 178.265 178.736 -0.471 RESID 88 (D): CA 57.924 57.924 57.688 0.236 RESID 88 (D): CB 42.144 42.144 40.840 1.304 RESID 88 (D): H 8.021 8.021 8.110 -0.089 RESID 89 (L): N 118.115 118.115 120.785 -2.670 RESID 89 (L): HA 4.003 4.003 4.037 -0.034 RESID 89 (L): C 178.075 178.075 178.453 -0.378 RESID 89 (L): CA 58.794 58.794 57.612 1.182 RESID 89 (L): CB 42.181 42.181 41.235 0.946 RESID 89 (L): H 8.665 8.665 8.649 0.016 RESID 90 (K): N 115.802 115.802 117.824 -2.022 RESID 90 (K): HA 3.980 3.980 4.064 -0.084 RESID 90 (K): C 179.669 179.669 178.925 0.744 RESID 90 (K): CA 60.118 60.118 59.067 1.051 RESID 90 (K): CB 31.763 31.763 31.915 -0.152 RESID 90 (K): H 8.002 8.002 8.212 -0.210 RESID 91 (T): N 117.273 117.273 116.726 0.547 RESID 91 (T): HA 3.838 3.838 4.106 -0.268 RESID 91 (T): C 179.536 179.536 176.862 2.674 RESID 91 (T): CA 66.719 66.719 66.135 0.584 RESID 91 (T): CB 68.426 68.426 68.890 -0.464 RESID 91 (T): H 7.365 7.365 7.556 -0.191 RESID 92 (V): N 118.866 118.866 122.938 -4.072 RESID 92 (V): HA 3.419 3.419 3.751 -0.332 RESID 92 (V): C 178.807 178.807 178.482 0.325 RESID 92 (V): CA 67.210 67.210 66.326 0.884 RESID 92 (V): CB 32.308 32.308 31.185 1.123 RESID 92 (V): H 7.964 7.964 8.127 -0.163 RESID 93 (I): N 118.869 118.869 114.129 4.740 RESID 93 (I): HA 3.378 3.378 3.814 -0.436 RESID 93 (I): C 178.037 178.037 176.652 1.385 RESID 93 (I): CA 66.531 66.531 63.934 2.597 RESID 93 (I): CB 38.361 38.361 36.716 1.645 RESID 93 (I): H 8.976 8.976 7.979 0.997 RESID 94 (S): N 112.225 112.225 116.541 -4.316 RESID 94 (S): HA 4.195 4.195 4.305 -0.110 RESID 94 (S): C 174.264 174.264 175.524 -1.260 RESID 94 (S): CA 61.516 61.516 60.614 0.902 RESID 94 (S): CB 62.949 62.949 62.975 -0.026 RESID 94 (S): H 7.757 7.757 7.727 0.030 RESID 95 (A): N 121.015 121.015 124.045 -3.030 RESID 95 (A): HA 4.556 4.556 4.157 0.399 RESID 95 (A): C 177.789 177.789 177.524 0.265 RESID 95 (A): CA 51.612 51.612 54.212 -2.600 RESID 95 (A): CB 19.864 19.864 19.483 0.381 RESID 95 (A): H 7.159 7.159 7.501 -0.342 RESID 96 (K): N 120.570 120.570 117.866 2.704 RESID 96 (K): HA 3.883 3.883 4.640 -0.757 RESID 96 (K): C 174.077 174.077 174.489 -0.412 RESID 96 (K): CA 53.400 53.400 52.986 0.414 RESID 96 (K): CB 32.224 32.224 33.448 -1.224 RESID 96 (K): H 7.439 7.439 7.641 -0.202 RESID 97 (P): HA 4.548 4.548 4.832 -0.284 RESID 97 (P): C 177.275 177.275 175.930 1.345 RESID 97 (P): CA 62.529 62.529 62.917 -0.388 RESID 97 (P): CB 32.498 32.498 31.801 0.697 RESID 98 (K): N 120.567 120.567 120.715 -0.148 RESID 98 (K): HA 3.842 3.842 4.412 -0.570 RESID 98 (K): C 178.098 178.098 177.853 0.245 RESID 98 (K): CA 60.907 60.907 55.784 5.123 RESID 98 (K): CB 32.911 32.911 32.751 0.160 RESID 98 (K): H 8.627 8.627 8.270 0.357 RESID 99 (D): N 117.836 117.836 120.482 -2.646 RESID 99 (D): HA 4.491 4.491 4.498 -0.007 RESID 99 (D): C 178.051 178.051 177.907 0.144 RESID 99 (D): CA 57.211 57.211 57.425 -0.214 RESID 99 (D): CB 39.740 39.740 40.495 -0.754 RESID 99 (D): H 8.946 8.946 8.509 0.437 RESID 100 (E): N 120.622 120.622 119.877 0.745 RESID 100 (E): HA 4.331 4.331 3.965 0.366 RESID 100 (E): C 178.194 178.194 178.638 -0.444 RESID 100 (E): CA 57.991 57.991 59.170 -1.179 RESID 100 (E): CB 31.097 31.097 28.279 2.818 RESID 100 (E): H 7.844 7.844 8.761 -0.917 RESID 101 (K): N 120.722 120.722 120.491 0.231 RESID 101 (K): HA 3.845 3.845 3.944 -0.099 RESID 101 (K): C 178.250 178.250 178.372 -0.122 RESID 101 (K): CA 60.617 60.617 59.737 0.880 RESID 101 (K): CB 32.857 32.857 32.054 0.803 RESID 101 (K): H 8.340 8.340 8.354 -0.014 RESID 102 (K): N 117.984 117.984 119.059 -1.075 RESID 102 (K): HA 4.118 4.118 4.147 -0.029 RESID 102 (K): C 179.027 179.027 178.869 0.158 RESID 102 (K): CA 59.678 59.678 58.863 0.815 RESID 102 (K): CB 32.471 32.471 31.741 0.730 RESID 102 (K): H 7.837 7.837 7.634 0.203 RESID 103 (S): N 113.241 113.241 116.307 -3.066 RESID 103 (S): HA 4.307 4.307 4.583 -0.276 RESID 103 (S): C 177.670 177.670 176.818 0.852 RESID 103 (S): CA 61.695 61.695 61.072 0.623 RESID 103 (S): CB 62.531 62.531 62.864 -0.333 RESID 103 (S): H 7.995 7.995 8.083 -0.088 RESID 104 (L): N 121.281 121.281 121.834 -0.553 RESID 104 (L): HA 4.242 4.242 4.009 0.233 RESID 104 (L): C 179.883 179.883 178.833 1.050 RESID 104 (L): CA 57.958 57.958 58.104 -0.146 RESID 104 (L): CB 41.934 41.934 41.935 -0.001 RESID 104 (L): H 8.066 8.066 8.625 -0.559 RESID 105 (Q): N 122.396 122.396 118.575 3.821 RESID 105 (Q): HA 4.069 4.069 3.953 0.116 RESID 105 (Q): C 178.833 178.833 178.399 0.434 RESID 105 (Q): CA 59.586 59.586 59.072 0.514 RESID 105 (Q): CB 28.160 28.160 28.718 -0.558 RESID 105 (Q): H 8.965 8.965 7.859 1.106 RESID 106 (E): N 120.590 120.590 120.170 0.420 RESID 106 (E): HA 4.138 4.138 4.085 0.053 RESID 106 (E): C 179.631 179.631 178.843 0.788 RESID 106 (E): CA 59.582 59.582 59.194 0.388 RESID 106 (E): CB 29.476 29.476 29.126 0.350 RESID 106 (E): H 8.199 8.199 8.287 -0.088 RESID 107 (L): N 119.888 119.888 120.795 -0.907 RESID 107 (L): HA 4.150 4.150 4.130 0.020 RESID 107 (L): C 179.661 179.661 179.046 0.615 RESID 107 (L): CA 57.706 57.706 57.561 0.145 RESID 107 (L): CB 42.464 42.464 41.858 0.606 RESID 107 (L): H 7.953 7.953 7.483 0.470 RESID 108 (T): N 115.260 115.260 115.503 -0.243 RESID 108 (T): HA 4.299 4.299 3.983 0.316 RESID 108 (T): C 176.166 176.166 177.110 -0.944 RESID 108 (T): CA 67.673 67.673 66.882 0.791 RESID 108 (T): CB 67.465 67.465 68.110 -0.645 RESID 108 (T): H 8.645 8.645 8.260 0.385 RESID 109 (S): N 118.325 118.325 116.552 1.773 RESID 109 (S): HA 4.151 4.151 4.183 -0.032 RESID 109 (S): C 177.444 177.444 176.501 0.943 RESID 109 (S): CA 61.720 61.720 61.302 0.418 RESID 109 (S): CB 62.277 62.277 62.969 -0.692 RESID 109 (S): H 8.285 8.285 8.077 0.208 RESID 110 (K): N 122.423 122.423 121.985 0.438 RESID 110 (K): HA 4.128 4.128 4.068 0.060 RESID 110 (K): C 178.884 178.884 179.208 -0.324 RESID 110 (K): CA 59.819 59.819 59.403 0.416 RESID 110 (K): CB 32.401 32.401 32.178 0.223 RESID 110 (K): H 7.582 7.582 7.957 -0.375 RESID 111 (L): N 120.270 120.270 119.595 0.675 RESID 111 (L): HA 4.086 4.086 4.194 -0.108 RESID 111 (L): C 177.917 177.917 179.077 -1.160 RESID 111 (L): CA 57.832 57.832 57.872 -0.040 RESID 111 (L): CB 41.085 41.085 42.129 -1.044 RESID 111 (L): H 7.947 7.947 8.230 -0.283 RESID 112 (F): N 116.713 116.713 117.435 -0.722 RESID 112 (F): HA 4.296 4.296 4.250 0.046 RESID 112 (F): C 177.965 177.965 177.952 0.013 RESID 112 (F): CA 62.640 62.640 60.917 1.723 RESID 112 (F): CB 37.213 37.213 38.237 -1.024 RESID 112 (F): H 8.697 8.697 8.011 0.686 RESID 113 (S): N 116.862 116.862 116.086 0.776 RESID 113 (S): HA 4.470 4.470 4.212 0.258 RESID 113 (S): C 176.759 176.759 176.848 -0.089 RESID 113 (S): CA 62.121 62.121 62.245 -0.124 RESID 113 (S): CB 62.139 62.139 62.762 -0.623 RESID 113 (S): H 8.110 8.110 7.935 0.175 RESID 114 (S): N 119.109 119.109 117.828 1.281 RESID 114 (S): HA 4.295 4.295 4.294 0.001 RESID 114 (S): C 176.318 176.318 176.456 -0.138 RESID 114 (S): CA 62.939 62.939 61.363 1.576 RESID 114 (S): CB 63.178 63.178 63.157 0.021 RESID 114 (S): H 8.165 8.165 7.660 0.505 RESID 115 (I): N 123.838 123.838 124.021 -0.183 RESID 115 (I): HA 3.641 3.641 3.617 0.024 RESID 115 (I): C 179.528 179.528 177.368 2.160 RESID 115 (I): CA 66.148 66.148 65.709 0.439 RESID 115 (I): CB 37.727 37.727 37.594 0.133 RESID 115 (I): H 8.135 8.135 8.088 0.047 RESID 116 (D): N 120.581 120.581 119.852 0.729 RESID 116 (D): HA 4.439 4.439 4.367 0.072 RESID 116 (D): C 179.669 179.669 178.923 0.746 RESID 116 (D): CA 57.699 57.699 57.914 -0.215 RESID 116 (D): CB 39.584 39.584 40.639 -1.055 RESID 116 (D): H 8.131 8.131 8.118 0.013 RESID 117 (N): N 119.439 119.439 118.944 0.495 RESID 117 (N): HA 4.320 4.320 4.307 0.013 RESID 117 (N): C 177.334 177.334 177.423 -0.089 RESID 117 (N): CA 55.653 55.653 55.643 0.010 RESID 117 (N): CB 36.116 36.116 37.732 -1.616 RESID 117 (N): H 7.953 7.953 7.570 0.383 RESID 118 (L): N 125.510 125.510 122.063 3.447 RESID 118 (L): HA 4.244 4.244 4.194 0.050 RESID 118 (L): C 176.811 176.811 177.848 -1.037 RESID 118 (L): CA 57.769 57.769 57.892 -0.123 RESID 118 (L): CB 40.877 40.877 42.009 -1.132 RESID 118 (L): H 8.352 8.352 8.048 0.304 RESID 119 (D): N 120.222 120.222 120.040 0.182 RESID 119 (D): HA 4.125 4.125 4.262 -0.137 RESID 119 (D): C 178.310 178.310 178.164 0.146 RESID 119 (D): CA 57.940 57.940 57.843 0.097 RESID 119 (D): CB 41.848 41.848 40.986 0.862 RESID 119 (D): H 8.579 8.579 8.456 0.123 RESID 120 (H): N 117.587 117.587 119.163 -1.576 RESID 120 (H): HA 4.115 4.115 4.397 -0.282 RESID 120 (H): C 176.573 176.573 177.449 -0.876 RESID 120 (H): CA 60.844 60.844 59.399 1.445 RESID 120 (H): CB 29.010 29.010 29.707 -0.697 RESID 120 (H): H 8.170 8.170 7.971 0.199 RESID 121 (A): N 121.398 121.398 121.878 -0.480 RESID 121 (A): HA 3.994 3.994 4.115 -0.121 RESID 121 (A): C 178.239 178.239 178.965 -0.726 RESID 121 (A): CA 54.800 54.800 55.176 -0.376 RESID 121 (A): CB 17.844 17.844 18.235 -0.391 RESID 121 (A): H 8.168 8.168 8.358 -0.190 RESID 122 (A): N 117.609 117.609 121.018 -3.409 RESID 122 (A): HA 3.871 3.871 4.322 -0.451 RESID 122 (A): C 179.738 179.738 180.345 -0.607 RESID 122 (A): CA 54.459 54.459 55.093 -0.634 RESID 122 (A): CB 19.320 19.320 18.491 0.829 RESID 122 (A): H 7.822 7.822 8.175 -0.353 RESID 123 (K): N 122.148 122.148 119.541 2.607 RESID 123 (K): HA 3.811 3.811 4.097 -0.286 RESID 123 (K): C 178.828 178.828 178.165 0.663 RESID 123 (K): CA 59.565 59.565 59.411 0.154 RESID 123 (K): CB 32.068 32.068 32.622 -0.554 RESID 123 (K): H 8.062 8.062 8.004 0.058 RESID 124 (I): N 108.686 108.686 117.270 -8.584 RESID 124 (I): HA 4.128 4.128 3.905 0.223 RESID 124 (I): C 174.838 174.838 174.269 0.569 RESID 124 (I): CA 61.063 61.063 59.386 1.677 RESID 124 (I): CB 37.200 37.200 38.093 -0.893 RESID 124 (I): H 7.457 7.457 7.764 -0.307 RESID 125 (K): N 120.011 120.011 116.591 3.420 RESID 125 (K): HA 4.294 4.294 2.495 1.799 RESID 125 (K): C 174.814 174.814 175.252 -0.438 RESID 125 (K): CA 55.940 55.940 56.603 -0.663 RESID 125 (K): CB 28.903 28.903 27.851 1.052 RESID 125 (K): H 7.121 7.121 7.297 -0.176 RESID 126 (S): N 111.274 111.274 116.520 -5.246 RESID 126 (S): HA 5.103 5.103 4.742 0.361 RESID 126 (S): C 173.482 173.482 173.853 -0.371 RESID 126 (S): CA 53.133 53.133 54.644 -1.511 RESID 126 (S): CB 63.518 63.518 64.796 -1.278 RESID 126 (S): H 7.274 7.274 7.814 -0.540 RESID 127 (P): HA 4.480 4.480 4.632 -0.152 RESID 127 (P): C 179.083 179.083 178.502 0.581 RESID 127 (P): CA 65.872 65.872 65.414 0.458 RESID 127 (P): CB 32.537 32.537 32.290 0.247 RESID 128 (T): N 109.654 109.654 114.852 -5.198 RESID 128 (T): HA 4.145 4.145 4.102 0.043 RESID 128 (T): C 178.503 178.503 176.689 1.814 RESID 128 (T): CA 65.146 65.146 67.157 -2.011 RESID 128 (T): CB 67.844 67.844 68.112 -0.269 RESID 128 (T): H 7.833 7.833 8.349 -0.516 RESID 129 (E): N 122.672 122.672 121.119 1.553 RESID 129 (E): HA 4.096 4.096 3.947 0.149 RESID 129 (E): C 178.122 178.122 178.571 -0.449 RESID 129 (E): CA 58.732 58.732 59.134 -0.402 RESID 129 (E): CB 30.403 30.403 29.357 1.046 RESID 129 (E): H 8.077 8.077 7.646 0.431 RESID 130 (A): N 122.154 122.154 122.785 -0.631 RESID 130 (A): HA 4.060 4.060 4.250 -0.190 RESID 130 (A): C 179.145 179.145 179.866 -0.721 RESID 130 (A): CA 55.514 55.514 55.560 -0.046 RESID 130 (A): CB 18.188 18.188 18.431 -0.243 RESID 130 (A): H 8.733 8.733 8.224 0.509 RESID 131 (E): N 117.714 117.714 118.851 -1.137 RESID 131 (E): HA 4.073 4.073 4.099 -0.026 RESID 131 (E): C 179.714 179.714 178.950 0.764 RESID 131 (E): CA 60.181 60.181 59.439 0.742 RESID 131 (E): CB 29.454 29.454 29.633 -0.179 RESID 131 (E): H 8.348 8.348 8.521 -0.173 RESID 132 (K): N 120.922 120.922 120.864 0.058 RESID 132 (K): HA 4.042 4.042 3.948 0.094 RESID 132 (K): C 180.047 180.047 179.285 0.762 RESID 132 (K): CA 59.034 59.034 59.503 -0.469 RESID 132 (K): CB 32.176 32.176 32.269 -0.093 RESID 132 (K): H 7.595 7.595 7.981 -0.386 RESID 133 (Y): N 116.687 116.687 117.260 -0.573 RESID 133 (Y): HA 4.475 4.475 4.358 0.117 RESID 133 (Y): C 179.167 179.167 178.257 0.910 RESID 133 (Y): CA 62.581 62.581 59.727 2.854 RESID 133 (Y): CB 36.957 36.957 37.991 -1.034 RESID 133 (Y): H 8.568 8.568 8.048 0.520 RESID 134 (Y): N 126.966 126.966 122.721 4.245 RESID 134 (Y): HA 4.180 4.180 4.415 -0.235 RESID 134 (Y): C 176.382 176.382 178.636 -2.254 RESID 134 (Y): CA 63.329 63.329 60.645 2.684 RESID 134 (Y): CB 38.054 38.054 38.452 -0.398 RESID 134 (Y): H 9.591 9.591 8.680 0.911 RESID 135 (G): N 106.437 106.437 106.559 -0.122 RESID 135 (G): C 177.239 177.239 175.726 1.513 RESID 135 (G): CA 47.426 47.426 46.906 0.520 RESID 135 (G): H 8.182 8.182 8.755 -0.573 RESID 136 (Q): N 119.338 119.338 121.289 -1.951 RESID 136 (Q): HA 4.150 4.150 4.024 0.126 RESID 136 (Q): C 177.682 177.682 178.574 -0.892 RESID 136 (Q): CA 59.093 59.093 58.851 0.242 RESID 136 (Q): CB 28.789 28.789 28.837 -0.048 RESID 136 (Q): H 7.615 7.615 7.722 -0.107 RESID 137 (T): N 118.566 118.566 114.034 4.532 RESID 137 (T): HA 4.131 4.131 4.060 0.071 RESID 137 (T): C 177.307 177.307 176.319 0.988 RESID 137 (T): CA 68.317 68.317 65.466 2.852 RESID 137 (T): CB 67.191 67.191 68.354 -1.163 RESID 137 (T): H 8.053 8.053 8.217 -0.164 RESID 138 (V): N 121.457 121.457 122.047 -0.590 RESID 138 (V): HA 3.191 3.191 3.419 -0.228 RESID 138 (V): C 177.718 177.718 177.746 -0.028 RESID 138 (V): CA 67.231 67.231 66.715 0.516 RESID 138 (V): CB 31.430 31.430 30.432 0.998 RESID 138 (V): H 8.324 8.324 8.048 0.276 RESID 139 (S): N 113.316 113.316 116.057 -2.741 RESID 139 (S): HA 4.189 4.189 4.029 0.160 RESID 139 (S): C 177.385 177.385 176.383 1.002 RESID 139 (S): CA 61.748 61.748 61.929 -0.181 RESID 139 (S): CB 62.475 62.475 62.846 -0.371 RESID 139 (S): H 7.481 7.481 7.665 -0.184 RESID 140 (N): N 119.386 119.386 120.765 -1.379 RESID 140 (N): HA 4.546 4.546 4.787 -0.241 RESID 140 (N): C 178.003 178.003 177.772 0.231 RESID 140 (N): CA 55.941 55.941 56.010 -0.068 RESID 140 (N): CB 38.909 38.909 38.792 0.117 RESID 140 (N): H 8.467 8.467 7.776 0.691 RESID 141 (I): N 123.371 123.371 120.833 2.538 RESID 141 (I): HA 3.549 3.549 3.563 -0.014 RESID 141 (I): C 177.242 177.242 177.463 -0.221 RESID 141 (I): CA 65.195 65.195 65.662 -0.467 RESID 141 (I): CB 36.316 36.316 37.868 -1.552 RESID 141 (I): H 9.189 9.189 8.430 0.759 RESID 142 (N): N 119.151 119.151 118.046 1.105 RESID 142 (N): HA 4.445 4.445 4.351 0.094 RESID 142 (N): C 178.762 178.762 177.485 1.277 RESID 142 (N): CA 56.454 56.454 56.617 -0.163 RESID 142 (N): CB 37.264 37.264 38.218 -0.954 RESID 142 (N): H 8.288 8.288 8.132 0.156 RESID 143 (E): N 119.853 119.853 120.095 -0.242 RESID 143 (E): HA 4.145 4.145 4.004 0.141 RESID 143 (E): C 179.037 179.037 179.272 -0.235 RESID 143 (E): CA 59.643 59.643 59.480 0.163 RESID 143 (E): CB 29.635 29.635 29.725 -0.090 RESID 143 (E): H 7.800 7.800 7.803 -0.003 RESID 144 (V): N 119.901 119.901 119.566 0.335 RESID 144 (V): HA 3.491 3.491 3.750 -0.259 RESID 144 (V): C 177.908 177.908 177.930 -0.022 RESID 144 (V): CA 66.941 66.941 66.265 0.676 RESID 144 (V): CB 31.571 31.571 31.559 0.012 RESID 144 (V): H 7.919 7.919 7.873 0.046 RESID 145 (L): N 118.426 118.426 120.592 -2.166 RESID 145 (L): HA 3.916 3.916 4.016 -0.100 RESID 145 (L): C 180.097 180.097 179.416 0.681 RESID 145 (L): CA 58.156 58.156 57.787 0.369 RESID 145 (L): CB 40.967 40.967 41.266 -0.298 RESID 145 (L): H 8.982 8.982 8.263 0.719 RESID 146 (A): N 119.677 119.677 121.742 -2.065 RESID 146 (A): HA 4.194 4.194 4.015 0.179 RESID 146 (A): C 179.476 179.476 179.409 0.067 RESID 146 (A): CA 54.735 54.735 55.111 -0.376 RESID 146 (A): CB 17.929 17.929 18.239 -0.310 RESID 146 (A): H 7.513 7.513 8.472 -0.959 RESID 147 (K): N 116.071 116.071 118.827 -2.756 RESID 147 (K): HA 4.381 4.381 4.178 0.203 RESID 147 (K): C 177.596 177.596 176.908 0.688 RESID 147 (K): CA 55.357 55.357 57.796 -2.439 RESID 147 (K): CB 32.716 32.716 32.571 0.145 RESID 147 (K): H 7.600 7.600 7.679 -0.079 RESID 148 (L): N 119.200 119.200 119.221 -0.021 RESID 148 (L): HA 4.197 4.197 4.611 -0.414 RESID 148 (L): C 177.001 177.001 176.974 0.027 RESID 148 (L): CA 55.952 55.952 53.434 2.518 RESID 148 (L): CB 42.332 42.332 42.396 -0.064 RESID 148 (L): H 7.664 7.664 7.376 0.288 N HA C CA CB H RESID 3 (R): 4.266 0.504 -0.511 -2.911 5.252 -0.039 RESID 4 (P): ----- -0.267 0.003 -0.265 0.841 ----- RESID 5 (I): 0.735 0.156 -0.261 -3.359 -0.159 0.199 RESID 6 (V): 9.286 -0.034 -1.090 -1.047 -1.417 0.686 RESID 7 (V): 4.698 0.158 0.631 -1.757 0.555 0.299 RESID 8 (G): 6.037 ----- -1.087 -0.424 ----- 0.416 RESID 9 (P): ----- ----- -1.003 -0.061 -0.904 ----- RESID 10 (P): ----- ----- -1.290 -0.043 -0.777 ----- RESID 11 (P): ----- ----- -1.926 -0.209 0.046 ----- RESID 12 (P): ----- -0.247 0.170 -1.937 -0.136 ----- RESID 13 (L): 5.040 -0.159 0.777 -0.174 0.474 0.407 RESID 14 (S): 3.356 -0.248 1.852 1.498 -3.089 0.340 RESID 15 (G): 4.088 ----- -0.348 1.300 ----- 0.171 RESID 16 (G): 1.002 ----- 0.341 -0.701 ----- -0.228 RESID 17 (L): 1.158 -0.190 0.626 1.108 -1.266 0.768 RESID 18 (P): ----- -0.105 0.955 1.022 -1.010 ----- RESID 19 (G): 3.836 ----- 0.217 -0.094 ----- 0.449 RESID 20 (T): -1.672 -0.081 1.288 -0.942 0.212 -0.049 RESID 21 (E): 0.769 -0.387 1.035 2.834 -1.757 0.323 RESID 22 (N): -0.236 0.218 0.248 -0.991 0.369 -0.102 RESID 23 (S): 0.189 0.287 0.214 -1.013 1.567 -0.446 RESID 24 (D): 4.255 0.011 -0.382 1.588 0.826 0.544 RESID 25 (Q): -0.719 0.202 0.025 -1.821 0.419 0.670 RESID 26 (A): 1.568 -0.090 1.998 0.747 -0.074 0.258 RESID 27 (R): -2.215 -0.340 1.085 1.532 -3.273 0.218 RESID 28 (D): -1.217 -0.217 1.133 -0.335 -0.609 0.088 RESID 29 (G): 1.755 ----- 1.754 0.815 ----- 0.569 RESID 30 (T): -2.187 -0.024 0.554 -0.539 0.464 -0.020 RESID 31 (L): 0.462 -0.062 0.995 2.309 -2.353 0.386 RESID 32 (P): ----- 0.040 0.383 0.289 0.449 ----- RESID 33 (Y): -3.950 0.323 -0.683 -2.230 0.239 0.226 RESID 34 (T): 4.701 0.035 0.962 0.606 0.992 0.228 RESID 35 (K): -0.815 -0.308 ----- 0.290 -0.091 -0.097 RESID 36 (D): ----- 0.301 1.035 1.547 1.725 -0.843 RESID 37 (R): -1.232 -0.111 0.235 0.798 0.381 1.009 RESID 38 (F): 1.112 -0.451 0.211 3.481 1.332 0.044 RESID 39 (Y): 1.624 0.111 2.651 -2.277 2.834 -0.065 RESID 40 (L): 0.225 -0.367 ----- 1.916 -3.011 1.304 RESID 41 (Q): ----- ----- 0.063 0.603 -1.736 ----- RESID 42 (P): ----- 0.265 0.757 0.911 0.123 ----- RESID 43 (L): 3.147 0.250 -0.898 -0.079 3.353 0.746 RESID 44 (P): ----- ----- -0.974 0.283 -0.530 ----- RESID 45 (P): ----- -0.357 0.173 1.650 0.545 ----- RESID 46 (T): 1.203 -0.104 -0.050 0.604 -0.287 0.632 RESID 47 (E): -0.005 -0.219 0.692 0.472 0.811 -0.116 RESID 48 (A): 3.448 -0.390 -0.080 0.214 -0.243 1.604 RESID 49 (A): -1.664 -0.155 -0.966 0.025 -0.318 0.119 RESID 50 (Q): -3.261 0.092 -0.106 -1.067 -0.816 -0.658 RESID 51 (R): 2.760 -0.173 -0.070 0.979 -1.133 -0.332 RESID 52 (A): 0.064 0.058 0.069 -1.214 -0.916 0.173 RESID 53 (K): -2.620 -0.220 0.772 0.517 -0.284 -0.156 RESID 54 (V): 1.795 -0.113 1.070 0.749 -0.026 -0.331 RESID 55 (S): 1.689 -0.176 -0.399 0.051 -0.482 0.121 RESID 56 (A): -1.545 -0.256 -0.694 0.664 -0.405 0.738 RESID 57 (S): -1.035 0.168 0.681 -0.094 -0.066 0.017 RESID 58 (E): 0.675 0.023 1.869 0.139 2.936 0.459 RESID 59 (I): 2.640 -0.110 -0.700 1.544 -1.369 0.760 RESID 60 (L): -2.788 -0.028 2.449 -0.137 -0.651 -0.085 RESID 61 (N): 0.225 0.039 -0.027 0.244 -0.103 -0.029 RESID 62 (V): -8.826 0.458 0.269 -0.890 0.372 0.325 RESID 63 (K): 2.910 -0.427 -1.781 -0.066 -0.135 -1.020 RESID 64 (Q): -3.892 0.100 -0.987 -0.480 -1.381 -0.062 RESID 65 (F): -1.496 0.179 0.830 -2.690 0.618 -1.211 RESID 66 (I): 1.212 -0.407 -3.803 1.567 0.942 -0.364 RESID 67 (D): -8.168 -0.165 0.064 0.546 -1.045 -0.821 RESID 68 (R): -3.250 0.134 -0.690 -0.407 0.909 -0.619 RESID 69 (K): 3.215 1.393 -1.038 0.035 -0.692 0.203 RESID 70 (A): 2.017 0.359 -0.058 -1.705 0.173 0.301 RESID 71 (W): -2.778 0.120 -1.402 0.422 0.327 -0.222 RESID 72 (P): ----- ----- 2.706 1.309 -1.358 ----- RESID 74 (L): ----- 0.268 ----- -3.688 0.872 -1.616 RESID 75 (Q): -2.653 -0.067 1.062 4.096 ----- -0.122 RESID 76 (N): 4.905 -0.184 2.625 3.387 -2.983 0.303 RESID 77 (D): 0.507 0.122 -0.199 0.153 1.323 0.199 RESID 78 (L): -2.514 0.203 0.094 -0.259 1.390 0.838 RESID 79 (R): -2.512 -0.003 0.770 0.189 0.212 0.543 RESID 80 (L): -1.135 -0.166 -0.164 -0.409 0.792 -0.915 RESID 81 (R): -3.409 -0.147 0.707 0.582 0.561 -0.040 RESID 82 (A): -2.523 0.291 -0.577 0.518 1.145 0.913 RESID 83 (S): -1.216 0.259 3.773 -0.353 -0.331 -0.196 RESID 84 (Y): -9.528 -0.922 -2.044 -2.782 3.419 -0.904 RESID 85 (L): 1.022 -0.253 -1.100 1.048 0.106 -0.796 RESID 86 (R): -4.229 -0.082 -0.495 1.373 0.582 -0.163 RESID 87 (Y): -2.237 0.155 -1.038 -3.226 1.581 0.603 RESID 88 (D): 0.430 0.103 -0.471 0.236 1.304 -0.089 RESID 89 (L): -2.670 -0.034 -0.378 1.182 0.946 0.016 RESID 90 (K): -2.022 -0.084 0.744 1.051 -0.152 -0.210 RESID 91 (T): 0.547 -0.268 2.674 0.584 -0.464 -0.191 RESID 92 (V): -4.072 -0.332 0.325 0.884 1.123 -0.163 RESID 93 (I): 4.740 -0.436 1.385 2.597 1.645 0.997 RESID 94 (S): -4.316 -0.110 -1.260 0.902 -0.026 0.030 RESID 95 (A): -3.030 0.399 0.265 -2.600 0.381 -0.342 RESID 96 (K): 2.704 -0.757 -0.412 0.414 -1.224 -0.202 RESID 97 (P): ----- -0.284 1.345 -0.388 0.697 ----- RESID 98 (K): -0.148 -0.570 0.245 5.123 0.160 0.357 RESID 99 (D): -2.646 -0.007 0.144 -0.214 -0.754 0.437 RESID 100 (E): 0.745 0.366 -0.444 -1.179 2.818 -0.917 RESID 101 (K): 0.231 -0.099 -0.122 0.880 0.803 -0.014 RESID 102 (K): -1.075 -0.029 0.158 0.815 0.730 0.203 RESID 103 (S): -3.066 -0.276 0.852 0.623 -0.333 -0.088 RESID 104 (L): -0.553 0.233 1.050 -0.146 -0.001 -0.559 RESID 105 (Q): 3.821 0.116 0.434 0.514 -0.558 1.106 RESID 106 (E): 0.420 0.053 0.788 0.388 0.350 -0.088 RESID 107 (L): -0.907 0.020 0.615 0.145 0.606 0.470 RESID 108 (T): -0.243 0.316 -0.944 0.791 -0.645 0.385 RESID 109 (S): 1.773 -0.032 0.943 0.418 -0.692 0.208 RESID 110 (K): 0.438 0.060 -0.324 0.416 0.223 -0.375 RESID 111 (L): 0.675 -0.108 -1.160 -0.040 -1.044 -0.283 RESID 112 (F): -0.722 0.046 0.013 1.723 -1.024 0.686 RESID 113 (S): 0.776 0.258 -0.089 -0.124 -0.623 0.175 RESID 114 (S): 1.281 0.001 -0.138 1.576 0.021 0.505 RESID 115 (I): -0.183 0.024 2.160 0.439 0.133 0.047 RESID 116 (D): 0.729 0.072 0.746 -0.215 -1.055 0.013 RESID 117 (N): 0.495 0.013 -0.089 0.010 -1.616 0.383 RESID 118 (L): 3.447 0.050 -1.037 -0.123 -1.132 0.304 RESID 119 (D): 0.182 -0.137 0.146 0.097 0.862 0.123 RESID 120 (H): -1.576 -0.282 -0.876 1.445 -0.697 0.199 RESID 121 (A): -0.480 -0.121 -0.726 -0.376 -0.391 -0.190 RESID 122 (A): -3.409 -0.451 -0.607 -0.634 0.829 -0.353 RESID 123 (K): 2.607 -0.286 0.663 0.154 -0.554 0.058 RESID 124 (I): -8.584 0.223 0.569 1.677 -0.893 -0.307 RESID 125 (K): 3.420 1.799 -0.438 -0.663 1.052 -0.176 RESID 126 (S): -5.246 0.361 -0.371 -1.511 -1.278 -0.540 RESID 127 (P): ----- -0.152 0.581 0.458 0.247 ----- RESID 128 (T): -5.198 0.043 1.814 -2.011 -0.269 -0.516 RESID 129 (E): 1.553 0.149 -0.449 -0.402 1.046 0.431 RESID 130 (A): -0.631 -0.190 -0.721 -0.046 -0.243 0.509 RESID 131 (E): -1.137 -0.026 0.764 0.742 -0.179 -0.173 RESID 132 (K): 0.058 0.094 0.762 -0.469 -0.093 -0.386 RESID 133 (Y): -0.573 0.117 0.910 2.854 -1.034 0.520 RESID 134 (Y): 4.245 -0.235 -2.254 2.684 -0.398 0.911 RESID 135 (G): -0.122 ----- 1.513 0.520 ----- -0.573 RESID 136 (Q): -1.951 0.126 -0.892 0.242 -0.048 -0.107 RESID 137 (T): 4.532 0.071 0.988 2.852 -1.163 -0.164 RESID 138 (V): -0.590 -0.228 -0.028 0.516 0.998 0.276 RESID 139 (S): -2.741 0.160 1.002 -0.181 -0.371 -0.184 RESID 140 (N): -1.379 -0.241 0.231 -0.068 0.117 0.691 RESID 141 (I): 2.538 -0.014 -0.221 -0.467 -1.552 0.759 RESID 142 (N): 1.105 0.094 1.277 -0.163 -0.954 0.156 RESID 143 (E): -0.242 0.141 -0.235 0.163 -0.090 -0.003 RESID 144 (V): 0.335 -0.259 -0.022 0.676 0.012 0.046 RESID 145 (L): -2.166 -0.100 0.681 0.369 -0.298 0.719 RESID 146 (A): -2.065 0.179 0.067 -0.376 -0.310 -0.959 RESID 147 (K): -2.756 0.203 0.688 -2.439 0.145 -0.079 RESID 148 (L): -0.021 -0.414 0.027 2.518 -0.064 0.288 DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 130 Average Difference: 0.098 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 146 Average Difference: 0.017 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 143 Average Difference: -0.183 +/- 1.062 ppm DATA CS_STAT_INFO CA RMS: 1.405 ppm Count: 146 Average Difference: -0.209 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 139 Average Difference: 0.007 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 132 Average Difference: -0.080 +/- 0.514 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 127.178 -0.861 RESID 2 (A): HA 4.294 4.294 4.403 -0.109 RESID 2 (A): C 177.285 177.285 176.537 0.748 RESID 2 (A): CA 52.361 52.361 52.505 -0.144 RESID 2 (A): CB 19.135 19.135 17.695 1.440 RESID 2 (A): H 8.532 8.532 8.309 0.223 RESID 3 (R): N 122.153 122.153 120.531 1.622 RESID 3 (R): HA 4.549 4.549 4.683 -0.134 RESID 3 (R): C 174.172 174.172 173.612 0.560 RESID 3 (R): CA 53.157 53.157 53.331 -0.174 RESID 3 (R): CB 33.689 33.689 33.288 0.401 RESID 3 (R): H 8.365 8.365 7.966 0.399 RESID 4 (P): HA 4.421 4.421 4.540 -0.119 RESID 4 (P): C 176.611 176.611 175.233 1.378 RESID 4 (P): CA 62.896 62.896 63.348 -0.452 RESID 4 (P): CB 31.678 31.678 31.102 0.575 RESID 5 (I): N 121.708 121.708 123.142 -1.434 RESID 5 (I): HA 4.132 4.132 4.356 -0.224 RESID 5 (I): C 176.192 176.192 174.340 1.852 RESID 5 (I): CA 61.082 61.082 60.520 0.562 RESID 5 (I): CB 38.567 38.567 41.363 -2.796 RESID 5 (I): H 8.299 8.299 7.689 0.610 RESID 6 (V): N 125.784 125.784 127.308 -1.524 RESID 6 (V): HA 4.143 4.143 4.392 -0.249 RESID 6 (V): C 175.804 175.804 176.155 -0.351 RESID 6 (V): CA 62.102 62.102 63.390 -1.288 RESID 6 (V): CB 32.651 32.651 32.622 0.029 RESID 6 (V): H 8.276 8.276 8.205 0.071 RESID 7 (V): N 125.834 125.834 118.529 7.305 RESID 7 (V): HA 4.139 4.139 4.346 -0.207 RESID 7 (V): C 176.092 176.092 174.765 1.327 RESID 7 (V): CA 62.148 62.148 61.499 0.649 RESID 7 (V): CB 32.425 32.425 34.117 -1.692 RESID 7 (V): H 8.373 8.373 7.886 0.487 RESID 8 (G): N 113.433 113.433 113.135 0.298 RESID 8 (G): C 170.954 170.954 171.970 -1.016 RESID 8 (G): CA 44.175 44.175 44.266 -0.091 RESID 8 (G): H 8.329 8.329 8.084 0.245 RESID 9 (P): C 174.457 174.457 175.273 -0.816 RESID 9 (P): CA 61.279 61.279 61.830 -0.551 RESID 9 (P): CB 30.772 30.772 31.450 -0.677 RESID 10 (P): C 174.298 174.298 175.752 -1.454 RESID 10 (P): CA 61.352 61.352 61.721 -0.369 RESID 10 (P): CB 30.301 30.301 31.339 -1.038 RESID 11 (P): C 174.799 174.799 175.707 -0.908 RESID 11 (P): CA 61.382 61.382 61.556 -0.174 RESID 11 (P): CB 30.856 30.856 31.113 -0.257 RESID 12 (P): HA 4.420 4.420 4.559 -0.139 RESID 12 (P): C 177.050 177.050 178.351 -1.301 RESID 12 (P): CA 62.755 62.755 62.316 0.439 RESID 12 (P): CB 31.867 31.867 32.571 -0.704 RESID 13 (L): N 122.277 122.277 120.947 1.330 RESID 13 (L): HA 4.318 4.318 4.027 0.291 RESID 13 (L): C 177.667 177.667 178.209 -0.542 RESID 13 (L): CA 55.337 55.337 57.161 -1.824 RESID 13 (L): CB 42.132 42.132 41.505 0.627 RESID 13 (L): H 8.390 8.390 8.438 -0.048 RESID 14 (S): N 116.217 116.217 111.172 5.045 RESID 14 (S): HA 4.429 4.429 4.461 -0.032 RESID 14 (S): C 175.007 175.007 174.919 0.088 RESID 14 (S): CA 58.305 58.305 57.581 0.724 RESID 14 (S): CB 63.438 63.438 62.778 0.660 RESID 14 (S): H 8.314 8.314 8.035 0.279 RESID 15 (G): N 110.768 110.768 110.239 0.529 RESID 15 (G): C 174.457 174.457 173.918 0.539 RESID 15 (G): CA 45.504 45.504 45.416 0.088 RESID 15 (G): H 8.436 8.436 7.625 0.811 RESID 16 (G): N 108.501 108.501 110.664 -2.163 RESID 16 (G): C 173.717 173.717 173.567 0.150 RESID 16 (G): CA 44.746 44.746 45.009 -0.263 RESID 16 (G): H 8.237 8.237 7.666 0.571 RESID 17 (L): N 122.717 122.717 120.050 2.667 RESID 17 (L): HA 4.572 4.572 4.126 0.446 RESID 17 (L): C 175.465 175.465 175.514 -0.049 RESID 17 (L): CA 53.334 53.334 54.342 -1.008 RESID 17 (L): CB 41.527 41.527 40.516 1.011 RESID 17 (L): H 8.180 8.180 8.551 -0.371 RESID 18 (P): HA 4.425 4.425 4.528 -0.103 RESID 18 (P): C 177.505 177.505 177.190 0.315 RESID 18 (P): CA 63.535 63.535 62.633 0.902 RESID 18 (P): CB 31.827 31.827 32.629 -0.802 RESID 19 (G): N 109.845 109.845 107.320 2.525 RESID 19 (G): C 174.710 174.710 174.006 0.704 RESID 19 (G): CA 45.378 45.378 45.004 0.374 RESID 19 (G): H 8.614 8.614 8.499 0.115 RESID 20 (T): N 112.697 112.697 108.970 3.727 RESID 20 (T): HA 4.362 4.362 4.612 -0.250 RESID 20 (T): C 174.913 174.913 173.717 1.196 RESID 20 (T): CA 61.852 61.852 60.909 0.943 RESID 20 (T): CB 69.803 69.803 72.072 -2.269 RESID 20 (T): H 8.011 8.011 7.692 0.319 RESID 21 (E): N 123.233 123.233 120.800 2.433 RESID 21 (E): HA 4.282 4.282 4.112 0.170 RESID 21 (E): C 176.296 176.296 176.211 0.085 RESID 21 (E): CA 56.965 56.965 58.006 -1.041 RESID 21 (E): CB 29.941 29.941 29.413 0.528 RESID 21 (E): H 8.735 8.735 8.577 0.158 RESID 22 (N): N 119.605 119.605 113.220 6.385 RESID 22 (N): HA 4.735 4.735 4.365 0.370 RESID 22 (N): C 175.406 175.406 174.710 0.696 RESID 22 (N): CA 53.283 53.283 53.175 0.109 RESID 22 (N): CB 38.855 38.855 38.103 0.752 RESID 22 (N): H 8.511 8.511 7.886 0.625 RESID 23 (S): N 116.810 116.810 112.617 4.193 RESID 23 (S): HA 4.411 4.411 4.072 0.339 RESID 23 (S): C 174.597 174.597 174.054 0.543 RESID 23 (S): CA 58.700 58.700 60.220 -1.520 RESID 23 (S): CB 63.811 63.811 63.159 0.652 RESID 23 (S): H 8.335 8.335 8.085 0.250 RESID 24 (D): N 122.299 122.299 120.054 2.245 RESID 24 (D): HA 4.574 4.574 4.418 0.156 RESID 24 (D): C 176.498 176.498 176.514 -0.016 RESID 24 (D): CA 54.905 54.905 55.705 -0.800 RESID 24 (D): CB 40.902 40.902 40.731 0.171 RESID 24 (D): H 8.456 8.456 8.419 0.037 RESID 25 (Q): N 120.032 120.032 121.102 -1.070 RESID 25 (Q): HA 4.237 4.237 4.276 -0.039 RESID 25 (Q): C 176.011 176.011 174.975 1.036 RESID 25 (Q): CA 56.173 56.173 55.010 1.163 RESID 25 (Q): CB 29.127 29.127 28.223 0.904 RESID 25 (Q): H 8.188 8.188 7.587 0.601 RESID 26 (A): N 124.260 124.260 128.607 -4.347 RESID 26 (A): HA 4.266 4.266 4.184 0.082 RESID 26 (A): C 178.001 178.001 177.227 0.774 RESID 26 (A): CA 52.623 52.623 52.846 -0.223 RESID 26 (A): CB 18.752 18.752 19.533 -0.781 RESID 26 (A): H 8.242 8.242 7.862 0.380 RESID 27 (R): N 120.165 120.165 123.539 -3.374 RESID 27 (R): HA 4.293 4.293 4.079 0.214 RESID 27 (R): C 176.263 176.263 176.405 -0.142 RESID 27 (R): CA 56.166 56.166 58.445 -2.279 RESID 27 (R): CB 30.610 30.610 30.502 0.108 RESID 27 (R): H 8.206 8.206 8.868 -0.662 RESID 28 (D): N 120.786 120.786 114.599 6.187 RESID 28 (D): HA 4.578 4.578 4.734 -0.156 RESID 28 (D): C 176.867 176.867 176.642 0.225 RESID 28 (D): CA 54.304 54.304 54.224 0.080 RESID 28 (D): CB 40.980 40.980 43.069 -2.089 RESID 28 (D): H 8.318 8.318 8.028 0.290 RESID 29 (G): N 109.645 109.645 109.070 0.575 RESID 29 (G): C 174.550 174.550 173.388 1.162 RESID 29 (G): CA 45.371 45.371 44.588 0.783 RESID 29 (G): H 8.381 8.381 7.881 0.500 RESID 30 (T): N 113.478 113.478 112.788 0.690 RESID 30 (T): HA 4.279 4.279 4.555 -0.276 RESID 30 (T): C 174.550 174.550 173.296 1.254 RESID 30 (T): CA 62.197 62.197 61.239 0.958 RESID 30 (T): CB 69.834 69.834 69.940 -0.106 RESID 30 (T): H 8.118 8.118 8.160 -0.042 RESID 31 (L): N 125.438 125.438 122.312 3.126 RESID 31 (L): HA 4.605 4.605 4.715 -0.110 RESID 31 (L): C 175.354 175.354 174.431 0.923 RESID 31 (L): CA 52.903 52.903 52.441 0.462 RESID 31 (L): CB 41.753 41.753 43.530 -1.777 RESID 31 (L): H 8.164 8.164 8.248 -0.084 RESID 32 (P): HA 4.355 4.355 4.632 -0.277 RESID 32 (P): C 176.448 176.448 175.638 0.810 RESID 32 (P): CA 63.183 63.183 62.659 0.524 RESID 32 (P): CB 31.672 31.672 32.777 -1.105 RESID 33 (Y): N 119.769 119.769 117.324 2.445 RESID 33 (Y): HA 4.558 4.558 4.623 -0.065 RESID 33 (Y): C 175.914 175.914 176.859 -0.945 RESID 33 (Y): CA 57.839 57.839 58.960 -1.121 RESID 33 (Y): CB 38.335 38.335 39.703 -1.368 RESID 33 (Y): H 8.099 8.099 8.497 -0.398 RESID 34 (T): N 115.311 115.311 110.360 4.951 RESID 34 (T): HA 4.258 4.258 4.290 -0.032 RESID 34 (T): C 174.362 174.362 174.765 -0.403 RESID 34 (T): CA 61.462 61.462 61.750 -0.288 RESID 34 (T): CB 70.050 70.050 69.628 0.422 RESID 34 (T): H 7.839 7.839 8.087 -0.248 RESID 35 (K): N 122.839 122.839 124.538 -1.699 RESID 35 (K): HA 4.192 4.192 4.148 0.044 RESID 35 (K): CA 56.453 56.453 58.314 -1.861 RESID 35 (K): CB 32.750 32.750 32.094 0.656 RESID 35 (K): H 8.205 8.205 7.991 0.214 RESID 36 (D): HA 4.455 4.455 4.549 -0.094 RESID 36 (D): C 178.037 178.037 177.017 1.020 RESID 36 (D): CA 57.893 57.893 56.122 1.771 RESID 36 (D): CB 42.373 42.373 39.727 2.646 RESID 36 (D): H 7.999 7.999 8.839 -0.840 RESID 37 (R): N 118.703 118.703 119.392 -0.689 RESID 37 (R): HA 3.801 3.801 3.947 -0.146 RESID 37 (R): C 178.008 178.008 177.468 0.540 RESID 37 (R): CA 60.013 60.013 58.837 1.176 RESID 37 (R): CB 30.442 30.442 29.877 0.565 RESID 37 (R): H 8.917 8.917 7.348 1.569 RESID 38 (F): N 117.884 117.884 114.547 3.337 RESID 38 (F): HA 4.103 4.103 4.217 -0.114 RESID 38 (F): C 178.384 178.384 176.193 2.191 RESID 38 (F): CA 61.864 61.864 59.976 1.888 RESID 38 (F): CB 39.203 39.203 38.214 0.989 RESID 38 (F): H 7.572 7.572 7.968 -0.396 RESID 39 (Y): N 117.866 117.866 115.763 2.103 RESID 39 (Y): HA 4.490 4.490 4.609 -0.119 RESID 39 (Y): C 179.544 179.544 176.791 2.753 RESID 39 (Y): CA 57.673 57.673 59.121 -1.448 RESID 39 (Y): CB 40.834 40.834 39.249 1.585 RESID 39 (Y): H 7.776 7.776 7.573 0.203 RESID 40 (L): N 119.124 119.124 120.008 -0.884 RESID 40 (L): HA 4.078 4.078 4.236 -0.158 RESID 40 (L): CA 58.104 58.104 56.865 1.239 RESID 40 (L): CB 40.334 40.334 42.734 -2.400 RESID 40 (L): H 8.987 8.987 8.166 0.821 RESID 41 (Q): C 173.826 173.826 173.674 0.152 RESID 41 (Q): CA 53.329 53.329 52.545 0.784 RESID 41 (Q): CB 29.121 29.121 30.536 -1.415 RESID 42 (P): HA 4.591 4.591 4.347 0.244 RESID 42 (P): C 176.576 176.576 175.542 1.034 RESID 42 (P): CA 63.414 63.414 62.690 0.724 RESID 42 (P): CB 32.219 32.219 32.615 -0.396 RESID 43 (L): N 123.140 123.140 121.057 2.083 RESID 43 (L): HA 4.950 4.950 4.656 0.294 RESID 43 (L): C 174.668 174.668 175.670 -1.002 RESID 43 (L): CA 51.693 51.693 52.455 -0.762 RESID 43 (L): CB 44.496 44.496 41.542 2.954 RESID 43 (L): H 8.436 8.436 8.267 0.169 RESID 44 (P): C 175.261 175.261 176.448 -1.187 RESID 44 (P): CA 61.348 61.348 61.375 -0.027 RESID 44 (P): CB 30.811 30.811 31.602 -0.791 RESID 45 (P): HA 3.991 3.991 4.286 -0.295 RESID 45 (P): C 178.342 178.342 178.527 -0.185 RESID 45 (P): CA 66.710 66.710 65.355 1.355 RESID 45 (P): CB 32.245 32.245 31.777 0.468 RESID 46 (T): N 113.415 113.415 110.686 2.729 RESID 46 (T): HA 3.987 3.987 4.097 -0.110 RESID 46 (T): C 176.671 176.671 176.691 -0.020 RESID 46 (T): CA 66.476 66.476 65.465 1.011 RESID 46 (T): CB 67.881 67.881 68.419 -0.538 RESID 46 (T): H 8.726 8.726 8.134 0.592 RESID 47 (E): N 122.656 122.656 121.249 1.407 RESID 47 (E): HA 4.151 4.151 4.258 -0.107 RESID 47 (E): C 179.288 179.288 178.405 0.883 RESID 47 (E): CA 59.399 59.399 58.074 1.325 RESID 47 (E): CB 30.240 30.240 29.362 0.878 RESID 47 (E): H 7.788 7.788 7.733 0.055 RESID 48 (A): N 125.745 125.745 122.408 3.337 RESID 48 (A): HA 3.988 3.988 4.096 -0.108 RESID 48 (A): C 179.169 179.169 179.028 0.141 RESID 48 (A): CA 55.177 55.177 55.047 0.130 RESID 48 (A): CB 18.095 18.095 18.170 -0.075 RESID 48 (A): H 9.216 9.216 8.223 0.993 RESID 49 (A): N 118.860 118.860 120.763 -1.903 RESID 49 (A): HA 3.861 3.861 4.021 -0.160 RESID 49 (A): C 178.795 178.795 179.917 -1.122 RESID 49 (A): CA 55.351 55.351 55.003 0.348 RESID 49 (A): CB 17.829 17.829 18.183 -0.354 RESID 49 (A): H 7.876 7.876 7.662 0.214 RESID 50 (Q): N 114.588 114.588 117.872 -3.284 RESID 50 (Q): HA 4.083 4.083 4.058 0.025 RESID 50 (Q): C 178.779 178.779 178.983 -0.204 RESID 50 (Q): CA 58.164 58.164 59.040 -0.876 RESID 50 (Q): CB 27.727 27.727 28.835 -1.108 RESID 50 (Q): H 7.077 7.077 7.691 -0.614 RESID 51 (R): N 122.658 122.658 119.623 3.035 RESID 51 (R): HA 4.130 4.130 4.081 0.049 RESID 51 (R): C 178.701 178.701 178.658 0.043 RESID 51 (R): CA 60.411 60.411 59.109 1.302 RESID 51 (R): CB 29.239 29.239 30.193 -0.954 RESID 51 (R): H 8.050 8.050 8.286 -0.236 RESID 52 (A): N 122.617 122.617 122.020 0.597 RESID 52 (A): HA 4.198 4.198 4.146 0.052 RESID 52 (A): C 179.455 179.455 179.162 0.293 RESID 52 (A): CA 54.248 54.248 55.023 -0.775 RESID 52 (A): CB 17.359 17.359 18.268 -0.909 RESID 52 (A): H 8.776 8.776 8.460 0.316 RESID 53 (K): N 115.660 115.660 117.698 -2.038 RESID 53 (K): HA 3.809 3.809 3.950 -0.141 RESID 53 (K): C 179.741 179.741 178.314 1.427 RESID 53 (K): CA 60.418 60.418 59.752 0.666 RESID 53 (K): CB 32.119 32.119 32.145 -0.026 RESID 53 (K): H 7.559 7.559 7.524 0.035 RESID 54 (V): N 121.965 121.965 119.969 1.996 RESID 54 (V): HA 3.742 3.742 3.650 0.092 RESID 54 (V): C 179.383 179.383 177.692 1.691 RESID 54 (V): CA 66.732 66.732 65.579 1.153 RESID 54 (V): CB 31.122 31.122 30.874 0.248 RESID 54 (V): H 7.532 7.532 7.417 0.115 RESID 55 (S): N 118.423 118.423 116.372 2.051 RESID 55 (S): HA 4.189 4.189 4.164 0.025 RESID 55 (S): C 176.311 176.311 176.731 -0.420 RESID 55 (S): CA 62.031 62.031 62.244 -0.213 RESID 55 (S): CB 62.481 62.481 62.981 -0.500 RESID 55 (S): H 8.796 8.796 8.043 0.753 RESID 56 (A): N 121.540 121.540 123.360 -1.820 RESID 56 (A): HA 3.988 3.988 4.221 -0.233 RESID 56 (A): C 178.860 178.860 179.472 -0.612 RESID 56 (A): CA 55.387 55.387 54.720 0.667 RESID 56 (A): CB 17.976 17.976 18.404 -0.428 RESID 56 (A): H 8.946 8.946 8.315 0.631 RESID 57 (S): N 113.374 113.374 114.243 -0.869 RESID 57 (S): HA 4.383 4.383 4.195 0.188 RESID 57 (S): C 177.322 177.322 176.620 0.702 RESID 57 (S): CA 62.036 62.036 62.025 0.011 RESID 57 (S): CB 62.812 62.812 62.814 -0.002 RESID 57 (S): H 7.914 7.914 7.642 0.272 RESID 58 (E): N 121.798 121.798 121.591 0.207 RESID 58 (E): HA 4.157 4.157 4.104 0.053 RESID 58 (E): C 180.669 180.669 178.550 2.119 RESID 58 (E): CA 59.268 59.268 59.381 -0.113 RESID 58 (E): CB 32.639 32.639 29.591 3.048 RESID 58 (E): H 8.141 8.141 7.835 0.306 RESID 59 (I): N 122.257 122.257 118.328 3.929 RESID 59 (I): HA 3.788 3.788 3.798 -0.010 RESID 59 (I): C 177.566 177.566 177.893 -0.327 RESID 59 (I): CA 65.564 65.564 64.355 1.209 RESID 59 (I): CB 36.539 36.539 37.620 -1.081 RESID 59 (I): H 8.048 8.048 7.224 0.824 RESID 60 (L): N 117.387 117.387 119.984 -2.597 RESID 60 (L): HA 4.182 4.182 4.030 0.152 RESID 60 (L): C 180.571 180.571 178.917 1.654 RESID 60 (L): CA 57.879 57.879 57.828 0.051 RESID 60 (L): CB 40.654 40.654 41.347 -0.693 RESID 60 (L): H 7.680 7.680 7.368 0.312 RESID 61 (N): N 115.815 115.815 119.051 -3.236 RESID 61 (N): HA 4.878 4.878 4.461 0.417 RESID 61 (N): C 176.499 176.499 177.736 -1.237 RESID 61 (N): CA 54.041 54.041 56.541 -2.501 RESID 61 (N): CB 38.248 38.248 38.665 -0.417 RESID 61 (N): H 7.649 7.649 7.752 -0.103 RESID 62 (V): N 113.212 113.212 117.962 -4.750 RESID 62 (V): HA 4.478 4.478 3.855 0.623 RESID 62 (V): C 177.001 177.001 177.852 -0.851 RESID 62 (V): CA 63.379 63.379 64.555 -1.176 RESID 62 (V): CB 31.839 31.839 30.568 1.271 RESID 62 (V): H 8.077 8.077 7.635 0.442 RESID 63 (K): N 122.802 122.802 121.615 1.187 RESID 63 (K): HA 3.284 3.284 4.177 -0.893 RESID 63 (K): C 177.215 177.215 178.678 -1.463 RESID 63 (K): CA 58.637 58.637 58.943 -0.306 RESID 63 (K): CB 31.376 31.376 31.674 -0.298 RESID 63 (K): H 7.065 7.065 7.876 -0.811 RESID 64 (Q): N 115.109 115.109 119.835 -4.726 RESID 64 (Q): HA 4.067 4.067 4.262 -0.195 RESID 64 (Q): C 177.275 177.275 177.864 -0.589 RESID 64 (Q): CA 58.142 58.142 58.050 0.092 RESID 64 (Q): CB 27.096 27.096 28.401 -1.305 RESID 64 (Q): H 7.633 7.633 7.726 -0.093 RESID 65 (F): N 117.172 117.172 119.507 -2.335 RESID 65 (F): HA 4.327 4.327 4.161 0.166 RESID 65 (F): C 177.929 177.929 176.478 1.451 RESID 65 (F): CA 58.959 58.959 60.530 -1.571 RESID 65 (F): CB 39.117 39.117 38.319 0.798 RESID 65 (F): H 7.171 7.171 8.193 -1.022 RESID 66 (I): N 120.163 120.163 119.849 0.314 RESID 66 (I): HA 3.263 3.263 2.473 0.790 RESID 66 (I): C 174.811 174.811 177.991 -3.180 RESID 66 (I): CA 65.540 65.540 64.316 1.224 RESID 66 (I): CB 37.624 37.624 36.921 0.703 RESID 66 (I): H 7.381 7.381 7.481 -0.100 RESID 67 (D): N 112.431 112.431 120.448 -8.017 RESID 67 (D): HA 4.223 4.223 4.283 -0.060 RESID 67 (D): C 177.672 177.672 177.551 0.121 RESID 67 (D): CA 57.242 57.242 56.896 0.346 RESID 67 (D): CB 39.807 39.807 40.224 -0.417 RESID 67 (D): H 7.014 7.014 8.159 -1.145 RESID 68 (R): N 113.824 113.824 115.857 -2.033 RESID 68 (R): HA 4.257 4.257 4.248 0.009 RESID 68 (R): C 174.692 174.692 175.217 -0.525 RESID 68 (R): CA 55.374 55.374 55.881 -0.507 RESID 68 (R): CB 31.191 31.191 30.493 0.698 RESID 68 (R): H 6.901 6.901 7.235 -0.334 RESID 69 (K): N 118.878 118.878 115.947 2.931 RESID 69 (K): HA 4.238 4.238 2.809 1.429 RESID 69 (K): C 174.137 174.137 175.246 -1.109 RESID 69 (K): CA 56.617 56.617 56.338 0.279 RESID 69 (K): CB 28.499 28.499 29.137 -0.638 RESID 69 (K): H 7.576 7.576 7.261 0.315 RESID 70 (A): N 122.931 122.931 120.971 1.960 RESID 70 (A): HA 4.576 4.576 4.244 0.332 RESID 70 (A): C 177.429 177.429 177.639 -0.210 RESID 70 (A): CA 48.979 48.979 51.046 -2.067 RESID 70 (A): CB 17.116 17.116 17.074 0.042 RESID 70 (A): H 8.021 8.021 7.825 0.196 RESID 71 (W): N 119.538 119.538 121.847 -2.309 RESID 71 (W): HA 4.464 4.464 4.463 0.001 RESID 71 (W): C 175.088 175.088 176.512 -1.424 RESID 71 (W): CA 61.247 61.247 60.533 0.714 RESID 71 (W): CB 27.683 27.683 27.600 0.083 RESID 71 (W): H 7.039 7.039 7.461 -0.422 RESID 72 (P): C 179.767 179.767 177.114 2.653 RESID 72 (P): CA 65.943 65.943 64.285 1.658 RESID 72 (P): CB 29.987 29.987 31.216 -1.229 RESID 74 (L): HA 3.888 3.888 3.757 0.131 RESID 74 (L): CA 53.960 53.960 57.911 -3.951 RESID 74 (L): CB 42.570 42.570 41.502 1.068 RESID 74 (L): H 7.243 7.243 7.686 -0.443 RESID 75 (Q): N 112.641 112.641 117.460 -4.819 RESID 75 (Q): HA 3.960 3.960 3.983 -0.023 RESID 75 (Q): C 177.566 177.566 178.048 -0.482 RESID 75 (Q): CA 62.216 62.216 58.337 3.879 RESID 75 (Q): H 7.778 7.778 8.431 -0.653 RESID 76 (N): N 122.906 122.906 117.978 4.928 RESID 76 (N): HA 4.476 4.476 4.557 -0.081 RESID 76 (N): C 179.848 179.848 176.916 2.932 RESID 76 (N): CA 58.720 58.720 55.391 3.329 RESID 76 (N): CB 36.814 36.814 39.255 -2.441 RESID 76 (N): H 7.840 7.840 7.733 0.107 RESID 77 (D): N 122.220 122.220 121.986 0.234 RESID 77 (D): HA 4.456 4.456 4.402 0.054 RESID 77 (D): C 178.326 178.326 178.484 -0.158 RESID 77 (D): CA 58.238 58.238 56.964 1.274 RESID 77 (D): CB 41.976 41.976 40.895 1.081 RESID 77 (D): H 8.751 8.751 8.261 0.490 RESID 78 (L): N 117.943 117.943 120.329 -2.386 RESID 78 (L): HA 4.011 4.011 3.885 0.126 RESID 78 (L): C 178.037 178.037 178.916 -0.879 RESID 78 (L): CA 58.337 58.337 58.110 0.227 RESID 78 (L): CB 43.220 43.220 41.766 1.454 RESID 78 (L): H 8.679 8.679 8.146 0.533 RESID 79 (R): N 115.864 115.864 118.609 -2.745 RESID 79 (R): HA 3.986 3.986 4.025 -0.039 RESID 79 (R): C 179.640 179.640 178.889 0.751 RESID 79 (R): CA 59.449 59.449 59.290 0.159 RESID 79 (R): CB 30.038 30.038 29.936 0.102 RESID 79 (R): H 8.019 8.019 7.952 0.067 RESID 80 (L): N 120.372 120.372 121.163 -0.791 RESID 80 (L): HA 3.921 3.921 3.975 -0.054 RESID 80 (L): C 178.661 178.661 179.035 -0.374 RESID 80 (L): CA 57.886 57.886 58.245 -0.359 RESID 80 (L): CB 42.408 42.408 41.797 0.611 RESID 80 (L): H 7.417 7.417 8.207 -0.790 RESID 81 (R): N 114.977 114.977 117.670 -2.693 RESID 81 (R): HA 3.915 3.915 4.270 -0.355 RESID 81 (R): C 179.411 179.411 178.892 0.519 RESID 81 (R): CA 57.912 57.912 59.402 -1.490 RESID 81 (R): CB 29.374 29.374 30.155 -0.781 RESID 81 (R): H 8.397 8.397 7.796 0.601 RESID 82 (A): N 119.805 119.805 121.840 -2.035 RESID 82 (A): HA 4.181 4.181 4.131 0.050 RESID 82 (A): C 179.414 179.414 179.392 0.022 RESID 82 (A): CA 55.488 55.488 54.667 0.820 RESID 82 (A): CB 18.698 18.698 18.103 0.595 RESID 82 (A): H 9.140 9.140 8.174 0.966 RESID 83 (S): N 114.702 114.702 115.422 -0.720 RESID 83 (S): HA 4.253 4.253 3.954 0.299 RESID 83 (S): C 179.787 179.787 176.163 3.624 RESID 83 (S): CA 61.927 61.927 62.224 -0.297 RESID 83 (S): CB 62.704 62.704 62.699 0.005 RESID 83 (S): H 7.751 7.751 8.019 -0.268 RESID 84 (Y): N 113.337 113.337 119.997 -6.660 RESID 84 (Y): HA 3.286 3.286 4.430 -1.144 RESID 84 (Y): C 175.253 175.253 177.891 -2.638 RESID 84 (Y): CA 59.142 59.142 62.026 -2.884 RESID 84 (Y): CB 42.023 42.023 37.799 4.224 RESID 84 (Y): H 7.045 7.045 7.499 -0.454 RESID 85 (L): N 121.592 121.592 121.131 0.461 RESID 85 (L): HA 3.793 3.793 4.124 -0.331 RESID 85 (L): C 177.337 177.337 178.331 -0.994 RESID 85 (L): CA 59.137 59.137 58.084 1.053 RESID 85 (L): CB 41.724 41.724 41.561 0.163 RESID 85 (L): H 7.817 7.817 7.649 0.168 RESID 86 (R): N 115.275 115.275 119.266 -3.991 RESID 86 (R): HA 3.836 3.836 3.787 0.049 RESID 86 (R): C 178.060 178.060 179.016 -0.956 RESID 86 (R): CA 60.211 60.211 59.334 0.877 RESID 86 (R): CB 30.005 30.005 29.509 0.496 RESID 86 (R): H 8.091 8.091 8.163 -0.072 RESID 87 (Y): N 115.945 115.945 118.792 -2.847 RESID 87 (Y): HA 4.340 4.340 4.279 0.061 RESID 87 (Y): C 177.599 177.599 178.542 -0.943 RESID 87 (Y): CA 56.443 56.443 60.244 -3.801 RESID 87 (Y): CB 38.864 38.864 37.755 1.109 RESID 87 (Y): H 8.164 8.164 7.957 0.207 RESID 88 (D): N 120.649 120.649 120.186 0.463 RESID 88 (D): HA 4.440 4.440 4.494 -0.054 RESID 88 (D): C 178.265 178.265 178.770 -0.505 RESID 88 (D): CA 57.924 57.924 57.263 0.661 RESID 88 (D): CB 42.144 42.144 40.697 1.447 RESID 88 (D): H 8.021 8.021 8.571 -0.550 RESID 89 (L): N 118.115 118.115 120.878 -2.763 RESID 89 (L): HA 4.003 4.003 4.134 -0.131 RESID 89 (L): C 178.075 178.075 177.892 0.183 RESID 89 (L): CA 58.794 58.794 57.412 1.382 RESID 89 (L): CB 42.181 42.181 41.717 0.464 RESID 89 (L): H 8.665 8.665 8.652 0.013 RESID 90 (K): N 115.802 115.802 118.079 -2.277 RESID 90 (K): HA 3.980 3.980 4.097 -0.117 RESID 90 (K): C 179.669 179.669 178.146 1.523 RESID 90 (K): CA 60.118 60.118 58.865 1.253 RESID 90 (K): CB 31.763 31.763 31.504 0.259 RESID 90 (K): H 8.002 8.002 7.915 0.087 RESID 91 (T): N 117.273 117.273 115.918 1.355 RESID 91 (T): HA 3.838 3.838 4.189 -0.351 RESID 91 (T): C 179.536 179.536 176.892 2.644 RESID 91 (T): CA 66.719 66.719 66.743 -0.024 RESID 91 (T): CB 68.426 68.426 68.635 -0.209 RESID 91 (T): H 7.365 7.365 7.501 -0.136 RESID 92 (V): N 118.866 118.866 122.909 -4.043 RESID 92 (V): HA 3.419 3.419 3.754 -0.335 RESID 92 (V): C 178.807 178.807 177.611 1.196 RESID 92 (V): CA 67.210 67.210 66.632 0.578 RESID 92 (V): CB 32.308 32.308 31.473 0.835 RESID 92 (V): H 7.964 7.964 8.041 -0.077 RESID 93 (I): N 118.869 118.869 115.139 3.730 RESID 93 (I): HA 3.378 3.378 3.864 -0.486 RESID 93 (I): C 178.037 178.037 176.795 1.242 RESID 93 (I): CA 66.531 66.531 64.121 2.410 RESID 93 (I): CB 38.361 38.361 37.273 1.088 RESID 93 (I): H 8.976 8.976 8.348 0.628 RESID 94 (S): N 112.225 112.225 115.290 -3.065 RESID 94 (S): HA 4.195 4.195 4.263 -0.068 RESID 94 (S): C 174.264 174.264 175.437 -1.173 RESID 94 (S): CA 61.516 61.516 61.358 0.158 RESID 94 (S): CB 62.949 62.949 63.440 -0.490 RESID 94 (S): H 7.757 7.757 7.552 0.205 RESID 95 (A): N 121.015 121.015 123.771 -2.756 RESID 95 (A): HA 4.556 4.556 4.448 0.108 RESID 95 (A): C 177.789 177.789 178.030 -0.241 RESID 95 (A): CA 51.612 51.612 52.175 -0.563 RESID 95 (A): CB 19.864 19.864 19.187 0.677 RESID 95 (A): H 7.159 7.159 7.459 -0.300 RESID 96 (K): N 120.570 120.570 121.248 -0.678 RESID 96 (K): HA 3.883 3.883 4.380 -0.497 RESID 96 (K): C 174.077 174.077 174.673 -0.596 RESID 96 (K): CA 53.400 53.400 55.358 -1.958 RESID 96 (K): CB 32.224 32.224 32.199 0.025 RESID 96 (K): H 7.439 7.439 7.727 -0.288 RESID 97 (P): HA 4.548 4.548 4.420 0.128 RESID 97 (P): C 177.275 177.275 177.941 -0.666 RESID 97 (P): CA 62.529 62.529 62.893 -0.364 RESID 97 (P): CB 32.498 32.498 32.858 -0.360 RESID 98 (K): N 120.567 120.567 120.598 -0.031 RESID 98 (K): HA 3.842 3.842 3.976 -0.134 RESID 98 (K): C 178.098 178.098 178.366 -0.268 RESID 98 (K): CA 60.907 60.907 59.353 1.554 RESID 98 (K): CB 32.911 32.911 31.924 0.987 RESID 98 (K): H 8.627 8.627 8.613 0.014 RESID 99 (D): N 117.836 117.836 118.934 -1.098 RESID 99 (D): HA 4.491 4.491 4.482 0.009 RESID 99 (D): C 178.051 178.051 178.276 -0.225 RESID 99 (D): CA 57.211 57.211 57.208 0.003 RESID 99 (D): CB 39.740 39.740 40.646 -0.906 RESID 99 (D): H 8.946 8.946 8.407 0.539 RESID 100 (E): N 120.622 120.622 119.860 0.762 RESID 100 (E): HA 4.331 4.331 4.045 0.286 RESID 100 (E): C 178.194 178.194 178.761 -0.567 RESID 100 (E): CA 57.991 57.991 59.135 -1.144 RESID 100 (E): CB 31.097 31.097 29.201 1.896 RESID 100 (E): H 7.844 7.844 7.791 0.053 RESID 101 (K): N 120.722 120.722 118.858 1.864 RESID 101 (K): HA 3.845 3.845 3.922 -0.077 RESID 101 (K): C 178.250 178.250 178.483 -0.233 RESID 101 (K): CA 60.617 60.617 60.010 0.607 RESID 101 (K): CB 32.857 32.857 32.308 0.549 RESID 101 (K): H 8.340 8.340 8.583 -0.243 RESID 102 (K): N 117.984 117.984 118.662 -0.678 RESID 102 (K): HA 4.118 4.118 4.141 -0.023 RESID 102 (K): C 179.027 179.027 178.924 0.103 RESID 102 (K): CA 59.678 59.678 58.874 0.804 RESID 102 (K): CB 32.471 32.471 31.812 0.659 RESID 102 (K): H 7.837 7.837 7.611 0.226 RESID 103 (S): N 113.241 113.241 116.723 -3.482 RESID 103 (S): HA 4.307 4.307 4.266 0.041 RESID 103 (S): C 177.670 177.670 176.682 0.988 RESID 103 (S): CA 61.695 61.695 61.552 0.143 RESID 103 (S): CB 62.531 62.531 62.979 -0.448 RESID 103 (S): H 7.995 7.995 7.922 0.073 RESID 104 (L): N 121.281 121.281 121.641 -0.360 RESID 104 (L): HA 4.242 4.242 4.007 0.235 RESID 104 (L): C 179.883 179.883 179.025 0.858 RESID 104 (L): CA 57.958 57.958 57.992 -0.034 RESID 104 (L): CB 41.934 41.934 41.729 0.205 RESID 104 (L): H 8.066 8.066 8.833 -0.767 RESID 105 (Q): N 122.396 122.396 118.981 3.415 RESID 105 (Q): HA 4.069 4.069 4.003 0.066 RESID 105 (Q): C 178.833 178.833 178.905 -0.072 RESID 105 (Q): CA 59.586 59.586 58.715 0.871 RESID 105 (Q): CB 28.160 28.160 28.149 0.011 RESID 105 (Q): H 8.965 8.965 7.989 0.976 RESID 106 (E): N 120.590 120.590 121.034 -0.444 RESID 106 (E): HA 4.138 4.138 4.186 -0.048 RESID 106 (E): C 179.631 179.631 179.403 0.228 RESID 106 (E): CA 59.582 59.582 59.091 0.491 RESID 106 (E): CB 29.476 29.476 29.677 -0.201 RESID 106 (E): H 8.199 8.199 7.789 0.410 RESID 107 (L): N 119.888 119.888 120.197 -0.309 RESID 107 (L): HA 4.150 4.150 4.059 0.091 RESID 107 (L): C 179.661 179.661 179.081 0.580 RESID 107 (L): CA 57.706 57.706 58.092 -0.385 RESID 107 (L): CB 42.464 42.464 41.556 0.908 RESID 107 (L): H 7.953 7.953 8.282 -0.329 RESID 108 (T): N 115.260 115.260 116.138 -0.878 RESID 108 (T): HA 4.299 4.299 4.047 0.252 RESID 108 (T): C 176.166 176.166 177.021 -0.855 RESID 108 (T): CA 67.673 67.673 67.246 0.426 RESID 108 (T): CB 67.465 67.465 68.384 -0.919 RESID 108 (T): H 8.645 8.645 8.436 0.209 RESID 109 (S): N 118.325 118.325 117.123 1.202 RESID 109 (S): HA 4.151 4.151 4.226 -0.075 RESID 109 (S): C 177.444 177.444 176.441 1.003 RESID 109 (S): CA 61.720 61.720 61.786 -0.066 RESID 109 (S): CB 62.277 62.277 62.515 -0.238 RESID 109 (S): H 8.285 8.285 8.092 0.193 RESID 110 (K): N 122.423 122.423 123.000 -0.577 RESID 110 (K): HA 4.128 4.128 4.085 0.043 RESID 110 (K): C 178.884 178.884 178.891 -0.007 RESID 110 (K): CA 59.819 59.819 59.392 0.426 RESID 110 (K): CB 32.401 32.401 32.526 -0.125 RESID 110 (K): H 7.582 7.582 7.908 -0.326 RESID 111 (L): N 120.270 120.270 120.452 -0.182 RESID 111 (L): HA 4.086 4.086 4.124 -0.038 RESID 111 (L): C 177.917 177.917 179.075 -1.158 RESID 111 (L): CA 57.832 57.832 57.910 -0.078 RESID 111 (L): CB 41.085 41.085 42.256 -1.171 RESID 111 (L): H 7.947 7.947 8.404 -0.457 RESID 112 (F): N 116.713 116.713 116.671 0.042 RESID 112 (F): HA 4.296 4.296 4.234 0.062 RESID 112 (F): C 177.965 177.965 177.739 0.226 RESID 112 (F): CA 62.640 62.640 60.478 2.162 RESID 112 (F): CB 37.213 37.213 38.418 -1.205 RESID 112 (F): H 8.697 8.697 8.255 0.442 RESID 113 (S): N 116.862 116.862 116.647 0.215 RESID 113 (S): HA 4.470 4.470 4.158 0.312 RESID 113 (S): C 176.759 176.759 176.658 0.101 RESID 113 (S): CA 62.121 62.121 61.860 0.261 RESID 113 (S): CB 62.139 62.139 62.870 -0.731 RESID 113 (S): H 8.110 8.110 8.411 -0.301 RESID 114 (S): N 119.109 119.109 117.590 1.519 RESID 114 (S): HA 4.295 4.295 4.514 -0.219 RESID 114 (S): C 176.318 176.318 177.008 -0.690 RESID 114 (S): CA 62.939 62.939 61.501 1.438 RESID 114 (S): CB 63.178 63.178 62.865 0.313 RESID 114 (S): H 8.165 8.165 7.959 0.206 RESID 115 (I): N 123.838 123.838 124.320 -0.482 RESID 115 (I): HA 3.641 3.641 3.643 -0.002 RESID 115 (I): C 179.528 179.528 177.427 2.101 RESID 115 (I): CA 66.148 66.148 65.411 0.737 RESID 115 (I): CB 37.727 37.727 37.636 0.091 RESID 115 (I): H 8.135 8.135 7.766 0.369 RESID 116 (D): N 120.581 120.581 120.082 0.499 RESID 116 (D): HA 4.439 4.439 4.434 0.005 RESID 116 (D): C 179.669 179.669 178.968 0.701 RESID 116 (D): CA 57.699 57.699 57.512 0.187 RESID 116 (D): CB 39.584 39.584 40.000 -0.416 RESID 116 (D): H 8.131 8.131 8.216 -0.085 RESID 117 (N): N 119.439 119.439 120.145 -0.706 RESID 117 (N): HA 4.320 4.320 4.268 0.052 RESID 117 (N): C 177.334 177.334 177.199 0.135 RESID 117 (N): CA 55.653 55.653 56.104 -0.451 RESID 117 (N): CB 36.116 36.116 38.018 -1.902 RESID 117 (N): H 7.953 7.953 7.956 -0.003 RESID 118 (L): N 125.510 125.510 121.187 4.323 RESID 118 (L): HA 4.244 4.244 4.244 0.000 RESID 118 (L): C 176.811 176.811 177.953 -1.142 RESID 118 (L): CA 57.769 57.769 57.850 -0.081 RESID 118 (L): CB 40.877 40.877 42.189 -1.312 RESID 118 (L): H 8.352 8.352 7.994 0.358 RESID 119 (D): N 120.222 120.222 120.298 -0.076 RESID 119 (D): HA 4.125 4.125 4.191 -0.066 RESID 119 (D): C 178.310 178.310 178.012 0.298 RESID 119 (D): CA 57.940 57.940 57.474 0.466 RESID 119 (D): CB 41.848 41.848 40.777 1.071 RESID 119 (D): H 8.579 8.579 8.434 0.145 RESID 120 (H): N 117.587 117.587 119.021 -1.434 RESID 120 (H): HA 4.115 4.115 4.312 -0.197 RESID 120 (H): C 176.573 176.573 177.689 -1.116 RESID 120 (H): CA 60.844 60.844 59.787 1.057 RESID 120 (H): CB 29.010 29.010 29.555 -0.545 RESID 120 (H): H 8.170 8.170 8.260 -0.090 RESID 121 (A): N 121.398 121.398 121.735 -0.337 RESID 121 (A): HA 3.994 3.994 4.115 -0.121 RESID 121 (A): C 178.239 178.239 179.126 -0.887 RESID 121 (A): CA 54.800 54.800 55.345 -0.545 RESID 121 (A): CB 17.844 17.844 18.274 -0.430 RESID 121 (A): H 8.168 8.168 8.321 -0.153 RESID 122 (A): N 117.609 117.609 120.816 -3.207 RESID 122 (A): HA 3.871 3.871 4.614 -0.743 RESID 122 (A): C 179.738 179.738 179.960 -0.222 RESID 122 (A): CA 54.459 54.459 55.213 -0.754 RESID 122 (A): CB 19.320 19.320 18.518 0.802 RESID 122 (A): H 7.822 7.822 8.007 -0.185 RESID 123 (K): N 122.148 122.148 118.298 3.850 RESID 123 (K): HA 3.811 3.811 4.107 -0.296 RESID 123 (K): C 178.828 178.828 178.467 0.361 RESID 123 (K): CA 59.565 59.565 59.076 0.489 RESID 123 (K): CB 32.068 32.068 32.542 -0.474 RESID 123 (K): H 8.062 8.062 7.769 0.293 RESID 124 (I): N 108.686 108.686 118.001 -9.315 RESID 124 (I): HA 4.128 4.128 3.987 0.141 RESID 124 (I): C 174.838 174.838 174.604 0.234 RESID 124 (I): CA 61.063 61.063 60.666 0.397 RESID 124 (I): CB 37.200 37.200 38.321 -1.121 RESID 124 (I): H 7.457 7.457 7.830 -0.373 RESID 125 (K): N 120.011 120.011 116.839 3.172 RESID 125 (K): HA 4.294 4.294 2.436 1.858 RESID 125 (K): C 174.814 174.814 174.863 -0.049 RESID 125 (K): CA 55.940 55.940 56.758 -0.818 RESID 125 (K): CB 28.903 28.903 28.277 0.626 RESID 125 (K): H 7.121 7.121 7.364 -0.243 RESID 126 (S): N 111.274 111.274 115.304 -4.030 RESID 126 (S): HA 5.103 5.103 4.762 0.341 RESID 126 (S): C 173.482 173.482 173.643 -0.161 RESID 126 (S): CA 53.133 53.133 54.707 -1.574 RESID 126 (S): CB 63.518 63.518 64.511 -0.993 RESID 126 (S): H 7.274 7.274 7.756 -0.482 RESID 127 (P): HA 4.480 4.480 4.674 -0.194 RESID 127 (P): C 179.083 179.083 178.443 0.640 RESID 127 (P): CA 65.872 65.872 65.446 0.426 RESID 127 (P): CB 32.537 32.537 32.323 0.214 RESID 128 (T): N 109.654 109.654 115.100 -5.446 RESID 128 (T): HA 4.145 4.145 4.257 -0.112 RESID 128 (T): C 178.503 178.503 176.795 1.708 RESID 128 (T): CA 65.146 65.146 67.055 -1.909 RESID 128 (T): CB 67.844 67.844 68.091 -0.247 RESID 128 (T): H 7.833 7.833 8.249 -0.416 RESID 129 (E): N 122.672 122.672 121.016 1.656 RESID 129 (E): HA 4.096 4.096 4.041 0.055 RESID 129 (E): C 178.122 178.122 178.568 -0.446 RESID 129 (E): CA 58.732 58.732 58.995 -0.263 RESID 129 (E): CB 30.403 30.403 29.295 1.108 RESID 129 (E): H 8.077 8.077 7.769 0.308 RESID 130 (A): N 122.154 122.154 123.210 -1.056 RESID 130 (A): HA 4.060 4.060 4.250 -0.190 RESID 130 (A): C 179.145 179.145 179.755 -0.610 RESID 130 (A): CA 55.514 55.514 55.549 -0.035 RESID 130 (A): CB 18.188 18.188 18.661 -0.473 RESID 130 (A): H 8.733 8.733 8.166 0.567 RESID 131 (E): N 117.714 117.714 118.502 -0.788 RESID 131 (E): HA 4.073 4.073 4.227 -0.154 RESID 131 (E): C 179.714 179.714 178.849 0.865 RESID 131 (E): CA 60.181 60.181 59.599 0.582 RESID 131 (E): CB 29.454 29.454 29.534 -0.080 RESID 131 (E): H 8.348 8.348 8.567 -0.219 RESID 132 (K): N 120.922 120.922 120.263 0.659 RESID 132 (K): HA 4.042 4.042 3.884 0.158 RESID 132 (K): C 180.047 180.047 179.253 0.794 RESID 132 (K): CA 59.034 59.034 59.286 -0.252 RESID 132 (K): CB 32.176 32.176 32.240 -0.064 RESID 132 (K): H 7.595 7.595 7.842 -0.247 RESID 133 (Y): N 116.687 116.687 115.488 1.199 RESID 133 (Y): HA 4.475 4.475 4.448 0.027 RESID 133 (Y): C 179.167 179.167 177.679 1.488 RESID 133 (Y): CA 62.581 62.581 58.848 3.733 RESID 133 (Y): CB 36.957 36.957 37.757 -0.800 RESID 133 (Y): H 8.568 8.568 7.655 0.913 RESID 134 (Y): N 126.966 126.966 123.189 3.777 RESID 134 (Y): HA 4.180 4.180 4.521 -0.341 RESID 134 (Y): C 176.382 176.382 177.785 -1.403 RESID 134 (Y): CA 63.329 63.329 59.957 3.372 RESID 134 (Y): CB 38.054 38.054 38.020 0.034 RESID 134 (Y): H 9.591 9.591 8.203 1.388 RESID 135 (G): N 106.437 106.437 106.296 0.141 RESID 135 (G): C 177.239 177.239 175.838 1.401 RESID 135 (G): CA 47.426 47.426 46.617 0.809 RESID 135 (G): H 8.182 8.182 7.860 0.322 RESID 136 (Q): N 119.338 119.338 121.345 -2.007 RESID 136 (Q): HA 4.150 4.150 3.973 0.177 RESID 136 (Q): C 177.682 177.682 178.862 -1.180 RESID 136 (Q): CA 59.093 59.093 59.154 -0.061 RESID 136 (Q): CB 28.789 28.789 28.834 -0.045 RESID 136 (Q): H 7.615 7.615 7.671 -0.056 RESID 137 (T): N 118.566 118.566 114.364 4.202 RESID 137 (T): HA 4.131 4.131 4.106 0.025 RESID 137 (T): C 177.307 177.307 176.497 0.810 RESID 137 (T): CA 68.317 68.317 65.616 2.701 RESID 137 (T): CB 67.191 67.191 68.482 -1.291 RESID 137 (T): H 8.053 8.053 8.363 -0.310 RESID 138 (V): N 121.457 121.457 122.274 -0.817 RESID 138 (V): HA 3.191 3.191 3.637 -0.446 RESID 138 (V): C 177.718 177.718 177.869 -0.151 RESID 138 (V): CA 67.231 67.231 66.895 0.336 RESID 138 (V): CB 31.430 31.430 30.566 0.864 RESID 138 (V): H 8.324 8.324 8.324 0.000 RESID 139 (S): N 113.316 113.316 115.380 -2.064 RESID 139 (S): HA 4.189 4.189 4.094 0.095 RESID 139 (S): C 177.385 177.385 176.940 0.445 RESID 139 (S): CA 61.748 61.748 62.183 -0.435 RESID 139 (S): CB 62.475 62.475 62.799 -0.324 RESID 139 (S): H 7.481 7.481 8.211 -0.730 RESID 140 (N): N 119.386 119.386 120.832 -1.446 RESID 140 (N): HA 4.546 4.546 4.830 -0.284 RESID 140 (N): C 178.003 178.003 178.138 -0.135 RESID 140 (N): CA 55.941 55.941 56.094 -0.153 RESID 140 (N): CB 38.909 38.909 38.652 0.257 RESID 140 (N): H 8.467 8.467 8.014 0.453 RESID 141 (I): N 123.371 123.371 120.691 2.680 RESID 141 (I): HA 3.549 3.549 3.571 -0.022 RESID 141 (I): C 177.242 177.242 177.506 -0.264 RESID 141 (I): CA 65.195 65.195 65.556 -0.362 RESID 141 (I): CB 36.316 36.316 37.707 -1.391 RESID 141 (I): H 9.189 9.189 8.480 0.709 RESID 142 (N): N 119.151 119.151 118.486 0.665 RESID 142 (N): HA 4.445 4.445 4.383 0.062 RESID 142 (N): C 178.762 178.762 177.584 1.178 RESID 142 (N): CA 56.454 56.454 56.957 -0.503 RESID 142 (N): CB 37.264 37.264 38.449 -1.185 RESID 142 (N): H 8.288 8.288 8.038 0.250 RESID 143 (E): N 119.853 119.853 120.632 -0.779 RESID 143 (E): HA 4.145 4.145 4.036 0.109 RESID 143 (E): C 179.037 179.037 179.274 -0.237 RESID 143 (E): CA 59.643 59.643 59.413 0.230 RESID 143 (E): CB 29.635 29.635 29.745 -0.110 RESID 143 (E): H 7.800 7.800 7.900 -0.100 RESID 144 (V): N 119.901 119.901 119.646 0.255 RESID 144 (V): HA 3.491 3.491 3.646 -0.155 RESID 144 (V): C 177.908 177.908 177.666 0.242 RESID 144 (V): CA 66.941 66.941 66.290 0.651 RESID 144 (V): CB 31.571 31.571 31.779 -0.208 RESID 144 (V): H 7.919 7.919 8.156 -0.237 RESID 145 (L): N 118.426 118.426 120.443 -2.017 RESID 145 (L): HA 3.916 3.916 4.013 -0.097 RESID 145 (L): C 180.097 180.097 178.372 1.725 RESID 145 (L): CA 58.156 58.156 57.806 0.350 RESID 145 (L): CB 40.967 40.967 41.581 -0.615 RESID 145 (L): H 8.982 8.982 7.971 1.011 RESID 146 (A): N 119.677 119.677 120.400 -0.723 RESID 146 (A): HA 4.194 4.194 4.059 0.135 RESID 146 (A): C 179.476 179.476 180.199 -0.723 RESID 146 (A): CA 54.735 54.735 54.951 -0.216 RESID 146 (A): CB 17.929 17.929 18.436 -0.507 RESID 146 (A): H 7.513 7.513 7.899 -0.386 RESID 147 (K): N 116.071 116.071 118.292 -2.221 RESID 147 (K): HA 4.381 4.381 4.141 0.240 RESID 147 (K): C 177.596 177.596 178.148 -0.552 RESID 147 (K): CA 55.357 55.357 58.447 -3.090 RESID 147 (K): CB 32.716 32.716 32.497 0.219 RESID 147 (K): H 7.600 7.600 7.597 0.003 RESID 148 (L): N 119.200 119.200 118.434 0.766 RESID 148 (L): HA 4.197 4.197 4.180 0.017 RESID 148 (L): C 177.001 177.001 177.813 -0.812 RESID 148 (L): CA 55.952 55.952 54.915 1.037 RESID 148 (L): CB 42.332 42.332 41.776 0.556 RESID 148 (L): H 7.664 7.664 7.907 -0.243 N HA C CA CB H RESID 3 (R): 1.622 -0.134 0.560 -0.174 0.401 0.399 RESID 4 (P): ----- -0.119 1.378 -0.452 0.575 ----- RESID 5 (I): -1.434 -0.224 1.852 0.562 -2.796 0.610 RESID 6 (V): -1.524 -0.249 -0.351 -1.288 0.029 0.071 RESID 7 (V): 7.305 -0.207 1.327 0.649 -1.692 0.487 RESID 8 (G): 0.298 ----- -1.016 -0.091 ----- 0.245 RESID 9 (P): ----- ----- -0.816 -0.551 -0.677 ----- RESID 10 (P): ----- ----- -1.454 -0.369 -1.038 ----- RESID 11 (P): ----- ----- -0.908 -0.174 -0.257 ----- RESID 12 (P): ----- -0.139 -1.301 0.439 -0.704 ----- RESID 13 (L): 1.330 0.291 -0.542 -1.824 0.627 -0.048 RESID 14 (S): 5.045 -0.032 0.088 0.724 0.660 0.279 RESID 15 (G): 0.529 ----- 0.539 0.088 ----- 0.811 RESID 16 (G): -2.163 ----- 0.150 -0.263 ----- 0.571 RESID 17 (L): 2.667 0.446 -0.049 -1.008 1.011 -0.371 RESID 18 (P): ----- -0.103 0.315 0.902 -0.802 ----- RESID 19 (G): 2.525 ----- 0.704 0.374 ----- 0.115 RESID 20 (T): 3.727 -0.250 1.196 0.943 -2.269 0.319 RESID 21 (E): 2.433 0.170 0.085 -1.041 0.528 0.158 RESID 22 (N): 6.385 0.370 0.696 0.109 0.752 0.625 RESID 23 (S): 4.193 0.339 0.543 -1.520 0.652 0.250 RESID 24 (D): 2.245 0.156 -0.016 -0.800 0.171 0.037 RESID 25 (Q): -1.070 -0.039 1.036 1.163 0.904 0.601 RESID 26 (A): -4.347 0.082 0.774 -0.223 -0.781 0.380 RESID 27 (R): -3.374 0.214 -0.142 -2.279 0.108 -0.662 RESID 28 (D): 6.187 -0.156 0.225 0.080 -2.089 0.290 RESID 29 (G): 0.575 ----- 1.162 0.783 ----- 0.500 RESID 30 (T): 0.690 -0.276 1.254 0.958 -0.106 -0.042 RESID 31 (L): 3.126 -0.110 0.923 0.462 -1.777 -0.084 RESID 32 (P): ----- -0.277 0.810 0.524 -1.105 ----- RESID 33 (Y): 2.445 -0.065 -0.945 -1.121 -1.368 -0.398 RESID 34 (T): 4.951 -0.032 -0.403 -0.288 0.422 -0.248 RESID 35 (K): -1.699 0.044 ----- -1.861 0.656 0.214 RESID 36 (D): ----- -0.094 1.020 1.771 2.646 -0.840 RESID 37 (R): -0.689 -0.146 0.540 1.176 0.565 1.569 RESID 38 (F): 3.337 -0.114 2.191 1.888 0.989 -0.396 RESID 39 (Y): 2.103 -0.119 2.753 -1.448 1.585 0.203 RESID 40 (L): -0.884 -0.158 ----- 1.239 -2.400 0.821 RESID 41 (Q): ----- ----- 0.152 0.784 -1.415 ----- RESID 42 (P): ----- 0.244 1.034 0.724 -0.396 ----- RESID 43 (L): 2.083 0.294 -1.002 -0.762 2.954 0.169 RESID 44 (P): ----- ----- -1.187 -0.027 -0.791 ----- RESID 45 (P): ----- -0.295 -0.185 1.355 0.468 ----- RESID 46 (T): 2.729 -0.110 -0.020 1.011 -0.538 0.592 RESID 47 (E): 1.407 -0.107 0.883 1.325 0.878 0.055 RESID 48 (A): 3.337 -0.108 0.141 0.130 -0.075 0.993 RESID 49 (A): -1.903 -0.160 -1.122 0.348 -0.354 0.214 RESID 50 (Q): -3.284 0.025 -0.204 -0.876 -1.108 -0.614 RESID 51 (R): 3.035 0.049 0.043 1.302 -0.954 -0.236 RESID 52 (A): 0.597 0.052 0.293 -0.775 -0.909 0.316 RESID 53 (K): -2.038 -0.141 1.427 0.666 -0.026 0.035 RESID 54 (V): 1.996 0.092 1.691 1.153 0.248 0.115 RESID 55 (S): 2.051 0.025 -0.420 -0.213 -0.500 0.753 RESID 56 (A): -1.820 -0.233 -0.612 0.667 -0.428 0.631 RESID 57 (S): -0.869 0.188 0.702 0.011 -0.002 0.272 RESID 58 (E): 0.207 0.053 2.119 -0.113 3.048 0.306 RESID 59 (I): 3.929 -0.010 -0.327 1.209 -1.081 0.824 RESID 60 (L): -2.597 0.152 1.654 0.051 -0.693 0.312 RESID 61 (N): -3.236 0.417 -1.237 -2.501 -0.417 -0.103 RESID 62 (V): -4.750 0.623 -0.851 -1.176 1.271 0.442 RESID 63 (K): 1.187 -0.893 -1.463 -0.306 -0.298 -0.811 RESID 64 (Q): -4.726 -0.195 -0.589 0.092 -1.305 -0.093 RESID 65 (F): -2.335 0.166 1.451 -1.571 0.798 -1.022 RESID 66 (I): 0.314 0.790 -3.180 1.224 0.703 -0.100 RESID 67 (D): -8.017 -0.060 0.121 0.346 -0.417 -1.145 RESID 68 (R): -2.033 0.009 -0.525 -0.507 0.698 -0.334 RESID 69 (K): 2.931 1.429 -1.109 0.279 -0.638 0.315 RESID 70 (A): 1.960 0.332 -0.210 -2.067 0.042 0.196 RESID 71 (W): -2.309 0.001 -1.424 0.714 0.083 -0.422 RESID 72 (P): ----- ----- 2.653 1.658 -1.229 ----- RESID 74 (L): ----- 0.131 ----- -3.951 1.068 -0.443 RESID 75 (Q): -4.819 -0.023 -0.482 3.879 ----- -0.653 RESID 76 (N): 4.928 -0.081 2.932 3.329 -2.441 0.107 RESID 77 (D): 0.234 0.054 -0.158 1.274 1.081 0.490 RESID 78 (L): -2.386 0.126 -0.879 0.227 1.454 0.533 RESID 79 (R): -2.745 -0.039 0.751 0.159 0.102 0.067 RESID 80 (L): -0.791 -0.054 -0.374 -0.359 0.611 -0.790 RESID 81 (R): -2.693 -0.355 0.519 -1.490 -0.781 0.601 RESID 82 (A): -2.035 0.050 0.022 0.820 0.595 0.966 RESID 83 (S): -0.720 0.299 3.624 -0.297 0.005 -0.268 RESID 84 (Y): -6.660 -1.144 -2.638 -2.884 4.224 -0.454 RESID 85 (L): 0.461 -0.331 -0.994 1.053 0.163 0.168 RESID 86 (R): -3.991 0.049 -0.956 0.877 0.496 -0.072 RESID 87 (Y): -2.847 0.061 -0.943 -3.801 1.109 0.207 RESID 88 (D): 0.463 -0.054 -0.505 0.661 1.447 -0.550 RESID 89 (L): -2.763 -0.131 0.183 1.382 0.464 0.013 RESID 90 (K): -2.277 -0.117 1.523 1.253 0.259 0.087 RESID 91 (T): 1.355 -0.351 2.644 -0.024 -0.209 -0.136 RESID 92 (V): -4.043 -0.335 1.196 0.578 0.835 -0.077 RESID 93 (I): 3.730 -0.486 1.242 2.410 1.088 0.628 RESID 94 (S): -3.065 -0.068 -1.173 0.158 -0.490 0.205 RESID 95 (A): -2.756 0.108 -0.241 -0.563 0.677 -0.300 RESID 96 (K): -0.678 -0.497 -0.596 -1.958 0.025 -0.288 RESID 97 (P): ----- 0.128 -0.666 -0.364 -0.360 ----- RESID 98 (K): -0.031 -0.134 -0.268 1.554 0.987 0.014 RESID 99 (D): -1.098 0.009 -0.225 0.003 -0.906 0.539 RESID 100 (E): 0.762 0.286 -0.567 -1.144 1.896 0.053 RESID 101 (K): 1.864 -0.077 -0.233 0.607 0.549 -0.243 RESID 102 (K): -0.678 -0.023 0.103 0.804 0.659 0.226 RESID 103 (S): -3.482 0.041 0.988 0.143 -0.448 0.073 RESID 104 (L): -0.360 0.235 0.858 -0.034 0.205 -0.767 RESID 105 (Q): 3.415 0.066 -0.072 0.871 0.011 0.976 RESID 106 (E): -0.444 -0.048 0.228 0.491 -0.201 0.410 RESID 107 (L): -0.309 0.091 0.580 -0.385 0.908 -0.329 RESID 108 (T): -0.878 0.252 -0.855 0.426 -0.919 0.209 RESID 109 (S): 1.202 -0.075 1.003 -0.066 -0.238 0.193 RESID 110 (K): -0.577 0.043 -0.007 0.426 -0.125 -0.326 RESID 111 (L): -0.182 -0.038 -1.158 -0.078 -1.171 -0.457 RESID 112 (F): 0.042 0.062 0.226 2.162 -1.205 0.442 RESID 113 (S): 0.215 0.312 0.101 0.261 -0.731 -0.301 RESID 114 (S): 1.519 -0.219 -0.690 1.438 0.313 0.206 RESID 115 (I): -0.482 -0.002 2.101 0.737 0.091 0.369 RESID 116 (D): 0.499 0.005 0.701 0.187 -0.416 -0.085 RESID 117 (N): -0.706 0.052 0.135 -0.451 -1.902 -0.003 RESID 118 (L): 4.323 0.000 -1.142 -0.081 -1.312 0.358 RESID 119 (D): -0.076 -0.066 0.298 0.466 1.071 0.145 RESID 120 (H): -1.434 -0.197 -1.116 1.057 -0.545 -0.090 RESID 121 (A): -0.337 -0.121 -0.887 -0.545 -0.430 -0.153 RESID 122 (A): -3.207 -0.743 -0.222 -0.754 0.802 -0.185 RESID 123 (K): 3.850 -0.296 0.361 0.489 -0.474 0.293 RESID 124 (I): -9.315 0.141 0.234 0.397 -1.121 -0.373 RESID 125 (K): 3.172 1.858 -0.049 -0.818 0.626 -0.243 RESID 126 (S): -4.030 0.341 -0.161 -1.574 -0.993 -0.482 RESID 127 (P): ----- -0.194 0.640 0.426 0.214 ----- RESID 128 (T): -5.446 -0.112 1.708 -1.909 -0.247 -0.416 RESID 129 (E): 1.656 0.055 -0.446 -0.263 1.108 0.308 RESID 130 (A): -1.056 -0.190 -0.610 -0.035 -0.473 0.567 RESID 131 (E): -0.788 -0.154 0.865 0.582 -0.080 -0.219 RESID 132 (K): 0.659 0.158 0.794 -0.252 -0.064 -0.247 RESID 133 (Y): 1.199 0.027 1.488 3.733 -0.800 0.913 RESID 134 (Y): 3.777 -0.341 -1.403 3.372 0.034 1.388 RESID 135 (G): 0.141 ----- 1.401 0.809 ----- 0.322 RESID 136 (Q): -2.007 0.177 -1.180 -0.061 -0.045 -0.056 RESID 137 (T): 4.202 0.025 0.810 2.701 -1.291 -0.310 RESID 138 (V): -0.817 -0.446 -0.151 0.336 0.864 0.000 RESID 139 (S): -2.064 0.095 0.445 -0.435 -0.324 -0.730 RESID 140 (N): -1.446 -0.284 -0.135 -0.153 0.257 0.453 RESID 141 (I): 2.680 -0.022 -0.264 -0.362 -1.391 0.709 RESID 142 (N): 0.665 0.062 1.178 -0.503 -1.185 0.250 RESID 143 (E): -0.779 0.109 -0.237 0.230 -0.110 -0.100 RESID 144 (V): 0.255 -0.155 0.242 0.651 -0.208 -0.237 RESID 145 (L): -2.017 -0.097 1.725 0.350 -0.615 1.011 RESID 146 (A): -0.723 0.135 -0.723 -0.216 -0.507 -0.386 RESID 147 (K): -2.221 0.240 -0.552 -3.090 0.219 0.003 RESID 148 (L): 0.766 0.017 -0.812 1.037 0.556 -0.243 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 130 Average Difference: 0.082 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 146 Average Difference: -0.007 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.085 ppm Count: 143 Average Difference: -0.159 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.247 ppm Count: 146 Average Difference: -0.123 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.059 ppm Count: 139 Average Difference: 0.037 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 132 Average Difference: -0.090 +/- 0.472 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 123.944 2.373 RESID 2 (A): HA 4.294 4.294 4.582 -0.288 RESID 2 (A): C 177.285 177.285 176.174 1.111 RESID 2 (A): CA 52.361 52.361 51.935 0.426 RESID 2 (A): CB 19.135 19.135 19.482 -0.347 RESID 2 (A): H 8.532 8.532 8.293 0.239 RESID 3 (R): N 122.153 122.153 120.644 1.509 RESID 3 (R): HA 4.549 4.549 4.612 -0.063 RESID 3 (R): C 174.172 174.172 173.511 0.661 RESID 3 (R): CA 53.157 53.157 53.383 -0.225 RESID 3 (R): CB 33.689 33.689 32.495 1.194 RESID 3 (R): H 8.365 8.365 7.948 0.417 RESID 4 (P): HA 4.421 4.421 4.401 0.020 RESID 4 (P): C 176.611 176.611 175.788 0.823 RESID 4 (P): CA 62.896 62.896 63.253 -0.357 RESID 4 (P): CB 31.678 31.678 32.167 -0.489 RESID 5 (I): N 121.708 121.708 123.910 -2.202 RESID 5 (I): HA 4.132 4.132 4.287 -0.155 RESID 5 (I): C 176.192 176.192 174.097 2.095 RESID 5 (I): CA 61.082 61.082 60.134 0.948 RESID 5 (I): CB 38.567 38.567 41.217 -2.650 RESID 5 (I): H 8.299 8.299 8.136 0.163 RESID 6 (V): N 125.784 125.784 128.433 -2.649 RESID 6 (V): HA 4.143 4.143 4.421 -0.278 RESID 6 (V): C 175.804 175.804 174.361 1.443 RESID 6 (V): CA 62.102 62.102 61.572 0.530 RESID 6 (V): CB 32.651 32.651 33.274 -0.623 RESID 6 (V): H 8.276 8.276 8.288 -0.012 RESID 7 (V): N 125.834 125.834 128.412 -2.578 RESID 7 (V): HA 4.139 4.139 4.356 -0.217 RESID 7 (V): C 176.092 176.092 175.803 0.289 RESID 7 (V): CA 62.148 62.148 61.358 0.790 RESID 7 (V): CB 32.425 32.425 33.650 -1.225 RESID 7 (V): H 8.373 8.373 8.640 -0.267 RESID 8 (G): N 113.433 113.433 115.753 -2.320 RESID 8 (G): C 170.954 170.954 172.566 -1.612 RESID 8 (G): CA 44.175 44.175 44.637 -0.462 RESID 8 (G): H 8.329 8.329 8.480 -0.151 RESID 9 (P): C 174.457 174.457 175.295 -0.838 RESID 9 (P): CA 61.279 61.279 61.906 -0.627 RESID 9 (P): CB 30.772 30.772 31.190 -0.418 RESID 10 (P): C 174.298 174.298 175.771 -1.473 RESID 10 (P): CA 61.352 61.352 61.713 -0.361 RESID 10 (P): CB 30.301 30.301 31.070 -0.769 RESID 11 (P): C 174.799 174.799 175.681 -0.882 RESID 11 (P): CA 61.382 61.382 61.818 -0.436 RESID 11 (P): CB 30.856 30.856 31.048 -0.192 RESID 12 (P): HA 4.420 4.420 4.538 -0.118 RESID 12 (P): C 177.050 177.050 177.519 -0.469 RESID 12 (P): CA 62.755 62.755 62.179 0.576 RESID 12 (P): CB 31.867 31.867 32.761 -0.894 RESID 13 (L): N 122.277 122.277 120.960 1.317 RESID 13 (L): HA 4.318 4.318 4.153 0.165 RESID 13 (L): C 177.667 177.667 177.751 -0.084 RESID 13 (L): CA 55.337 55.337 57.047 -1.710 RESID 13 (L): CB 42.132 42.132 41.867 0.265 RESID 13 (L): H 8.390 8.390 8.355 0.035 RESID 14 (S): N 116.217 116.217 116.515 -0.298 RESID 14 (S): HA 4.429 4.429 4.510 -0.081 RESID 14 (S): C 175.007 175.007 173.926 1.081 RESID 14 (S): CA 58.305 58.305 58.336 -0.030 RESID 14 (S): CB 63.438 63.438 61.658 1.780 RESID 14 (S): H 8.314 8.314 8.367 -0.053 RESID 15 (G): N 110.768 110.768 109.815 0.953 RESID 15 (G): C 174.457 174.457 173.678 0.779 RESID 15 (G): CA 45.504 45.504 44.501 1.003 RESID 15 (G): H 8.436 8.436 7.561 0.875 RESID 16 (G): N 108.501 108.501 106.308 2.193 RESID 16 (G): C 173.717 173.717 173.129 0.588 RESID 16 (G): CA 44.746 44.746 45.042 -0.296 RESID 16 (G): H 8.237 8.237 8.351 -0.114 RESID 17 (L): N 122.717 122.717 119.503 3.214 RESID 17 (L): HA 4.572 4.572 4.111 0.461 RESID 17 (L): C 175.465 175.465 175.036 0.429 RESID 17 (L): CA 53.334 53.334 54.134 -0.800 RESID 17 (L): CB 41.527 41.527 41.929 -0.402 RESID 17 (L): H 8.180 8.180 8.217 -0.037 RESID 18 (P): HA 4.425 4.425 4.537 -0.112 RESID 18 (P): C 177.505 177.505 176.160 1.345 RESID 18 (P): CA 63.535 63.535 62.535 1.000 RESID 18 (P): CB 31.827 31.827 32.903 -1.076 RESID 19 (G): N 109.845 109.845 108.149 1.696 RESID 19 (G): C 174.710 174.710 174.012 0.698 RESID 19 (G): CA 45.378 45.378 46.026 -0.648 RESID 19 (G): H 8.614 8.614 9.446 -0.832 RESID 20 (T): N 112.697 112.697 113.500 -0.803 RESID 20 (T): HA 4.362 4.362 4.358 0.004 RESID 20 (T): C 174.913 174.913 174.039 0.874 RESID 20 (T): CA 61.852 61.852 62.632 -0.780 RESID 20 (T): CB 69.803 69.803 68.918 0.885 RESID 20 (T): H 8.011 8.011 8.293 -0.282 RESID 21 (E): N 123.233 123.233 120.231 3.002 RESID 21 (E): HA 4.282 4.282 4.510 -0.228 RESID 21 (E): C 176.296 176.296 174.668 1.628 RESID 21 (E): CA 56.965 56.965 54.658 2.307 RESID 21 (E): CB 29.941 29.941 31.317 -1.376 RESID 21 (E): H 8.735 8.735 8.238 0.497 RESID 22 (N): N 119.605 119.605 116.400 3.205 RESID 22 (N): HA 4.735 4.735 4.950 -0.215 RESID 22 (N): C 175.406 175.406 176.311 -0.905 RESID 22 (N): CA 53.283 53.283 52.881 0.402 RESID 22 (N): CB 38.855 38.855 41.159 -2.304 RESID 22 (N): H 8.511 8.511 8.336 0.175 RESID 23 (S): N 116.810 116.810 113.623 3.187 RESID 23 (S): HA 4.411 4.411 4.073 0.338 RESID 23 (S): C 174.597 174.597 174.348 0.249 RESID 23 (S): CA 58.700 58.700 61.070 -2.370 RESID 23 (S): CB 63.811 63.811 62.376 1.435 RESID 23 (S): H 8.335 8.335 9.154 -0.819 RESID 24 (D): N 122.299 122.299 119.211 3.088 RESID 24 (D): HA 4.574 4.574 4.699 -0.125 RESID 24 (D): C 176.498 176.498 177.258 -0.760 RESID 24 (D): CA 54.905 54.905 53.817 1.088 RESID 24 (D): CB 40.902 40.902 41.145 -0.243 RESID 24 (D): H 8.456 8.456 8.176 0.280 RESID 25 (Q): N 120.032 120.032 120.463 -0.431 RESID 25 (Q): HA 4.237 4.237 3.988 0.249 RESID 25 (Q): C 176.011 176.011 175.396 0.615 RESID 25 (Q): CA 56.173 56.173 58.724 -2.551 RESID 25 (Q): CB 29.127 29.127 28.740 0.387 RESID 25 (Q): H 8.188 8.188 8.384 -0.196 RESID 26 (A): N 124.260 124.260 118.223 6.037 RESID 26 (A): HA 4.266 4.266 4.467 -0.201 RESID 26 (A): C 178.001 178.001 176.349 1.652 RESID 26 (A): CA 52.623 52.623 51.579 1.044 RESID 26 (A): CB 18.752 18.752 18.503 0.249 RESID 26 (A): H 8.242 8.242 7.667 0.575 RESID 27 (R): N 120.165 120.165 121.676 -1.511 RESID 27 (R): HA 4.293 4.293 4.551 -0.258 RESID 27 (R): C 176.263 176.263 175.005 1.258 RESID 27 (R): CA 56.166 56.166 55.334 0.832 RESID 27 (R): CB 30.610 30.610 30.609 0.001 RESID 27 (R): H 8.206 8.206 7.778 0.428 RESID 28 (D): N 120.786 120.786 125.392 -4.606 RESID 28 (D): HA 4.578 4.578 4.533 0.045 RESID 28 (D): C 176.867 176.867 176.784 0.083 RESID 28 (D): CA 54.304 54.304 54.669 -0.365 RESID 28 (D): CB 40.980 40.980 39.701 1.279 RESID 28 (D): H 8.318 8.318 8.573 -0.255 RESID 29 (G): N 109.645 109.645 112.203 -2.558 RESID 29 (G): C 174.550 174.550 172.883 1.667 RESID 29 (G): CA 45.371 45.371 44.428 0.943 RESID 29 (G): H 8.381 8.381 8.040 0.341 RESID 30 (T): N 113.478 113.478 110.511 2.967 RESID 30 (T): HA 4.279 4.279 4.802 -0.523 RESID 30 (T): C 174.550 174.550 173.745 0.805 RESID 30 (T): CA 62.197 62.197 60.941 1.256 RESID 30 (T): CB 69.834 69.834 70.929 -1.095 RESID 30 (T): H 8.118 8.118 7.841 0.277 RESID 31 (L): N 125.438 125.438 123.499 1.939 RESID 31 (L): HA 4.605 4.605 4.706 -0.101 RESID 31 (L): C 175.354 175.354 174.753 0.601 RESID 31 (L): CA 52.903 52.903 53.066 -0.163 RESID 31 (L): CB 41.753 41.753 42.430 -0.677 RESID 31 (L): H 8.164 8.164 8.453 -0.289 RESID 32 (P): HA 4.355 4.355 4.512 -0.157 RESID 32 (P): C 176.448 176.448 175.738 0.710 RESID 32 (P): CA 63.183 63.183 62.830 0.353 RESID 32 (P): CB 31.672 31.672 32.765 -1.093 RESID 33 (Y): N 119.769 119.769 118.526 1.243 RESID 33 (Y): HA 4.558 4.558 4.778 -0.220 RESID 33 (Y): C 175.914 175.914 174.408 1.506 RESID 33 (Y): CA 57.839 57.839 57.733 0.106 RESID 33 (Y): CB 38.335 38.335 39.789 -1.454 RESID 33 (Y): H 8.099 8.099 8.548 -0.449 RESID 34 (T): N 115.311 115.311 114.342 0.969 RESID 34 (T): HA 4.258 4.258 4.545 -0.287 RESID 34 (T): C 174.362 174.362 173.341 1.021 RESID 34 (T): CA 61.462 61.462 60.721 0.741 RESID 34 (T): CB 70.050 70.050 70.203 -0.153 RESID 34 (T): H 7.839 7.839 7.648 0.191 RESID 35 (K): N 122.839 122.839 123.685 -0.846 RESID 35 (K): HA 4.192 4.192 4.190 0.002 RESID 35 (K): CA 56.453 56.453 57.126 -0.673 RESID 35 (K): CB 32.750 32.750 31.535 1.215 RESID 35 (K): H 8.205 8.205 8.484 -0.279 RESID 36 (D): HA 4.455 4.455 4.389 0.066 RESID 36 (D): C 178.037 178.037 177.602 0.435 RESID 36 (D): CA 57.893 57.893 55.761 2.132 RESID 36 (D): CB 42.373 42.373 40.660 1.713 RESID 36 (D): H 7.999 7.999 8.697 -0.698 RESID 37 (R): N 118.703 118.703 120.041 -1.338 RESID 37 (R): HA 3.801 3.801 4.020 -0.219 RESID 37 (R): C 178.008 178.008 178.111 -0.103 RESID 37 (R): CA 60.013 60.013 58.763 1.250 RESID 37 (R): CB 30.442 30.442 29.802 0.640 RESID 37 (R): H 8.917 8.917 8.432 0.485 RESID 38 (F): N 117.884 117.884 114.161 3.723 RESID 38 (F): HA 4.103 4.103 4.308 -0.205 RESID 38 (F): C 178.384 178.384 176.591 1.793 RESID 38 (F): CA 61.864 61.864 60.158 1.706 RESID 38 (F): CB 39.203 39.203 38.708 0.495 RESID 38 (F): H 7.572 7.572 8.430 -0.858 RESID 39 (Y): N 117.866 117.866 116.036 1.830 RESID 39 (Y): HA 4.490 4.490 4.559 -0.069 RESID 39 (Y): C 179.544 179.544 176.900 2.644 RESID 39 (Y): CA 57.673 57.673 59.416 -1.743 RESID 39 (Y): CB 40.834 40.834 39.337 1.497 RESID 39 (Y): H 7.776 7.776 7.807 -0.031 RESID 40 (L): N 119.124 119.124 120.210 -1.086 RESID 40 (L): HA 4.078 4.078 4.219 -0.141 RESID 40 (L): CA 58.104 58.104 57.108 0.996 RESID 40 (L): CB 40.334 40.334 42.182 -1.848 RESID 40 (L): H 8.987 8.987 8.460 0.527 RESID 41 (Q): C 173.826 173.826 173.685 0.141 RESID 41 (Q): CA 53.329 53.329 52.919 0.410 RESID 41 (Q): CB 29.121 29.121 30.686 -1.565 RESID 42 (P): HA 4.591 4.591 4.442 0.149 RESID 42 (P): C 176.576 176.576 175.765 0.811 RESID 42 (P): CA 63.414 63.414 62.524 0.890 RESID 42 (P): CB 32.219 32.219 32.970 -0.751 RESID 43 (L): N 123.140 123.140 114.312 8.828 RESID 43 (L): HA 4.950 4.950 4.763 0.187 RESID 43 (L): C 174.668 174.668 175.230 -0.562 RESID 43 (L): CA 51.693 51.693 52.289 -0.596 RESID 43 (L): CB 44.496 44.496 40.656 3.840 RESID 43 (L): H 8.436 8.436 8.017 0.419 RESID 44 (P): C 175.261 175.261 176.639 -1.378 RESID 44 (P): CA 61.348 61.348 61.436 -0.088 RESID 44 (P): CB 30.811 30.811 31.157 -0.345 RESID 45 (P): HA 3.991 3.991 4.305 -0.314 RESID 45 (P): C 178.342 178.342 178.144 0.198 RESID 45 (P): CA 66.710 66.710 65.255 1.455 RESID 45 (P): CB 32.245 32.245 31.639 0.606 RESID 46 (T): N 113.415 113.415 111.182 2.233 RESID 46 (T): HA 3.987 3.987 4.053 -0.066 RESID 46 (T): C 176.671 176.671 176.618 0.053 RESID 46 (T): CA 66.476 66.476 66.334 0.142 RESID 46 (T): CB 67.881 67.881 67.957 -0.076 RESID 46 (T): H 8.726 8.726 8.344 0.382 RESID 47 (E): N 122.656 122.656 122.250 0.406 RESID 47 (E): HA 4.151 4.151 4.182 -0.031 RESID 47 (E): C 179.288 179.288 178.536 0.752 RESID 47 (E): CA 59.399 59.399 58.940 0.459 RESID 47 (E): CB 30.240 30.240 29.378 0.862 RESID 47 (E): H 7.788 7.788 7.715 0.073 RESID 48 (A): N 125.745 125.745 122.198 3.547 RESID 48 (A): HA 3.988 3.988 4.099 -0.111 RESID 48 (A): C 179.169 179.169 179.045 0.124 RESID 48 (A): CA 55.177 55.177 54.985 0.192 RESID 48 (A): CB 18.095 18.095 18.324 -0.229 RESID 48 (A): H 9.216 9.216 8.246 0.970 RESID 49 (A): N 118.860 118.860 120.581 -1.721 RESID 49 (A): HA 3.861 3.861 4.028 -0.167 RESID 49 (A): C 178.795 178.795 179.810 -1.015 RESID 49 (A): CA 55.351 55.351 54.883 0.468 RESID 49 (A): CB 17.829 17.829 18.117 -0.288 RESID 49 (A): H 7.876 7.876 7.676 0.200 RESID 50 (Q): N 114.588 114.588 117.484 -2.896 RESID 50 (Q): HA 4.083 4.083 3.804 0.279 RESID 50 (Q): C 178.779 178.779 178.571 0.208 RESID 50 (Q): CA 58.164 58.164 58.512 -0.348 RESID 50 (Q): CB 27.727 27.727 28.019 -0.292 RESID 50 (Q): H 7.077 7.077 7.479 -0.402 RESID 51 (R): N 122.658 122.658 119.503 3.155 RESID 51 (R): HA 4.130 4.130 4.098 0.032 RESID 51 (R): C 178.701 178.701 178.595 0.106 RESID 51 (R): CA 60.411 60.411 59.443 0.968 RESID 51 (R): CB 29.239 29.239 30.218 -0.980 RESID 51 (R): H 8.050 8.050 8.203 -0.153 RESID 52 (A): N 122.617 122.617 122.432 0.185 RESID 52 (A): HA 4.198 4.198 4.270 -0.072 RESID 52 (A): C 179.455 179.455 179.114 0.341 RESID 52 (A): CA 54.248 54.248 55.260 -1.012 RESID 52 (A): CB 17.359 17.359 18.480 -1.121 RESID 52 (A): H 8.776 8.776 8.533 0.243 RESID 53 (K): N 115.660 115.660 116.570 -0.910 RESID 53 (K): HA 3.809 3.809 4.028 -0.219 RESID 53 (K): C 179.741 179.741 178.590 1.151 RESID 53 (K): CA 60.418 60.418 59.032 1.385 RESID 53 (K): CB 32.119 32.119 32.042 0.077 RESID 53 (K): H 7.559 7.559 7.781 -0.222 RESID 54 (V): N 121.965 121.965 120.868 1.097 RESID 54 (V): HA 3.742 3.742 3.774 -0.032 RESID 54 (V): C 179.383 179.383 177.764 1.619 RESID 54 (V): CA 66.732 66.732 65.483 1.249 RESID 54 (V): CB 31.122 31.122 31.674 -0.552 RESID 54 (V): H 7.532 7.532 7.410 0.122 RESID 55 (S): N 118.423 118.423 116.671 1.752 RESID 55 (S): HA 4.189 4.189 4.167 0.022 RESID 55 (S): C 176.311 176.311 176.791 -0.480 RESID 55 (S): CA 62.031 62.031 62.010 0.021 RESID 55 (S): CB 62.481 62.481 63.115 -0.634 RESID 55 (S): H 8.796 8.796 8.457 0.339 RESID 56 (A): N 121.540 121.540 122.841 -1.301 RESID 56 (A): HA 3.988 3.988 4.161 -0.173 RESID 56 (A): C 178.860 178.860 179.094 -0.234 RESID 56 (A): CA 55.387 55.387 54.755 0.631 RESID 56 (A): CB 17.976 17.976 18.250 -0.274 RESID 56 (A): H 8.946 8.946 8.361 0.585 RESID 57 (S): N 113.374 113.374 113.806 -0.432 RESID 57 (S): HA 4.383 4.383 4.230 0.153 RESID 57 (S): C 177.322 177.322 177.264 0.058 RESID 57 (S): CA 62.036 62.036 60.886 1.150 RESID 57 (S): CB 62.812 62.812 62.949 -0.137 RESID 57 (S): H 7.914 7.914 7.676 0.238 RESID 58 (E): N 121.798 121.798 121.404 0.394 RESID 58 (E): HA 4.157 4.157 4.117 0.040 RESID 58 (E): C 180.669 180.669 179.079 1.590 RESID 58 (E): CA 59.268 59.268 59.257 0.012 RESID 58 (E): CB 32.639 32.639 29.620 3.019 RESID 58 (E): H 8.141 8.141 7.856 0.285 RESID 59 (I): N 122.257 122.257 119.541 2.716 RESID 59 (I): HA 3.788 3.788 3.836 -0.048 RESID 59 (I): C 177.566 177.566 177.632 -0.066 RESID 59 (I): CA 65.564 65.564 64.055 1.509 RESID 59 (I): CB 36.539 36.539 37.680 -1.141 RESID 59 (I): H 8.048 8.048 7.285 0.763 RESID 60 (L): N 117.387 117.387 119.342 -1.955 RESID 60 (L): HA 4.182 4.182 4.213 -0.031 RESID 60 (L): C 180.571 180.571 178.492 2.079 RESID 60 (L): CA 57.879 57.879 57.110 0.769 RESID 60 (L): CB 40.654 40.654 41.278 -0.624 RESID 60 (L): H 7.680 7.680 7.707 -0.027 RESID 61 (N): N 115.815 115.815 117.461 -1.646 RESID 61 (N): HA 4.878 4.878 4.578 0.300 RESID 61 (N): C 176.499 176.499 176.947 -0.448 RESID 61 (N): CA 54.041 54.041 54.683 -0.642 RESID 61 (N): CB 38.248 38.248 38.387 -0.139 RESID 61 (N): H 7.649 7.649 7.763 -0.114 RESID 62 (V): N 113.212 113.212 121.812 -8.600 RESID 62 (V): HA 4.478 4.478 3.765 0.713 RESID 62 (V): C 177.001 177.001 177.154 -0.153 RESID 62 (V): CA 63.379 63.379 64.921 -1.542 RESID 62 (V): CB 31.839 31.839 31.832 0.007 RESID 62 (V): H 8.077 8.077 7.908 0.169 RESID 63 (K): N 122.802 122.802 119.877 2.925 RESID 63 (K): HA 3.284 3.284 3.692 -0.408 RESID 63 (K): C 177.215 177.215 178.738 -1.523 RESID 63 (K): CA 58.637 58.637 58.506 0.131 RESID 63 (K): CB 31.376 31.376 31.537 -0.161 RESID 63 (K): H 7.065 7.065 7.486 -0.421 RESID 64 (Q): N 115.109 115.109 117.449 -2.340 RESID 64 (Q): HA 4.067 4.067 4.089 -0.022 RESID 64 (Q): C 177.275 177.275 178.014 -0.739 RESID 64 (Q): CA 58.142 58.142 57.076 1.066 RESID 64 (Q): CB 27.096 27.096 28.100 -1.004 RESID 64 (Q): H 7.633 7.633 7.903 -0.270 RESID 65 (F): N 117.172 117.172 120.197 -3.025 RESID 65 (F): HA 4.327 4.327 4.283 0.044 RESID 65 (F): C 177.929 177.929 176.094 1.835 RESID 65 (F): CA 58.959 58.959 60.193 -1.234 RESID 65 (F): CB 39.117 39.117 39.040 0.077 RESID 65 (F): H 7.171 7.171 8.060 -0.889 RESID 66 (I): N 120.163 120.163 119.057 1.106 RESID 66 (I): HA 3.263 3.263 2.779 0.484 RESID 66 (I): C 174.811 174.811 178.211 -3.400 RESID 66 (I): CA 65.540 65.540 63.083 2.457 RESID 66 (I): CB 37.624 37.624 36.257 1.367 RESID 66 (I): H 7.381 7.381 7.212 0.169 RESID 67 (D): N 112.431 112.431 121.007 -8.576 RESID 67 (D): HA 4.223 4.223 4.211 0.012 RESID 67 (D): C 177.672 177.672 177.264 0.408 RESID 67 (D): CA 57.242 57.242 56.603 0.639 RESID 67 (D): CB 39.807 39.807 40.958 -1.151 RESID 67 (D): H 7.014 7.014 7.686 -0.672 RESID 68 (R): N 113.824 113.824 117.433 -3.609 RESID 68 (R): HA 4.257 4.257 4.073 0.184 RESID 68 (R): C 174.692 174.692 176.340 -1.648 RESID 68 (R): CA 55.374 55.374 56.497 -1.123 RESID 68 (R): CB 31.191 31.191 30.497 0.694 RESID 68 (R): H 6.901 6.901 7.279 -0.378 RESID 69 (K): N 118.878 118.878 115.335 3.543 RESID 69 (K): HA 4.238 4.238 2.832 1.406 RESID 69 (K): C 174.137 174.137 175.149 -1.012 RESID 69 (K): CA 56.617 56.617 56.525 0.092 RESID 69 (K): CB 28.499 28.499 30.106 -1.607 RESID 69 (K): H 7.576 7.576 7.193 0.383 RESID 70 (A): N 122.931 122.931 121.202 1.729 RESID 70 (A): HA 4.576 4.576 4.251 0.325 RESID 70 (A): C 177.429 177.429 177.753 -0.324 RESID 70 (A): CA 48.979 48.979 51.084 -2.105 RESID 70 (A): CB 17.116 17.116 17.080 0.036 RESID 70 (A): H 8.021 8.021 7.307 0.714 RESID 71 (W): N 119.538 119.538 122.308 -2.770 RESID 71 (W): HA 4.464 4.464 4.474 -0.010 RESID 71 (W): C 175.088 175.088 176.673 -1.585 RESID 71 (W): CA 61.247 61.247 60.867 0.380 RESID 71 (W): CB 27.683 27.683 27.431 0.252 RESID 71 (W): H 7.039 7.039 7.646 -0.607 RESID 72 (P): C 179.767 179.767 178.262 1.505 RESID 72 (P): CA 65.943 65.943 64.867 1.076 RESID 72 (P): CB 29.987 29.987 31.420 -1.433 RESID 74 (L): HA 3.888 3.888 3.855 0.033 RESID 74 (L): CA 53.960 53.960 57.967 -4.007 RESID 74 (L): CB 42.570 42.570 41.035 1.535 RESID 74 (L): H 7.243 7.243 7.912 -0.669 RESID 75 (Q): N 112.641 112.641 117.175 -4.534 RESID 75 (Q): HA 3.960 3.960 3.873 0.087 RESID 75 (Q): C 177.566 177.566 177.957 -0.391 RESID 75 (Q): CA 62.216 62.216 59.234 2.982 RESID 75 (Q): H 7.778 7.778 8.731 -0.953 RESID 76 (N): N 122.906 122.906 117.863 5.043 RESID 76 (N): HA 4.476 4.476 4.491 -0.015 RESID 76 (N): C 179.848 179.848 177.384 2.464 RESID 76 (N): CA 58.720 58.720 55.819 2.901 RESID 76 (N): CB 36.814 36.814 38.544 -1.730 RESID 76 (N): H 7.840 7.840 7.507 0.333 RESID 77 (D): N 122.220 122.220 120.699 1.521 RESID 77 (D): HA 4.456 4.456 4.350 0.106 RESID 77 (D): C 178.326 178.326 178.235 0.091 RESID 77 (D): CA 58.238 58.238 57.316 0.922 RESID 77 (D): CB 41.976 41.976 40.768 1.208 RESID 77 (D): H 8.751 8.751 7.949 0.802 RESID 78 (L): N 117.943 117.943 119.781 -1.838 RESID 78 (L): HA 4.011 4.011 3.996 0.015 RESID 78 (L): C 178.037 178.037 178.395 -0.358 RESID 78 (L): CA 58.337 58.337 57.910 0.427 RESID 78 (L): CB 43.220 43.220 41.873 1.347 RESID 78 (L): H 8.679 8.679 8.189 0.490 RESID 79 (R): N 115.864 115.864 118.655 -2.791 RESID 79 (R): HA 3.986 3.986 3.944 0.042 RESID 79 (R): C 179.640 179.640 178.766 0.874 RESID 79 (R): CA 59.449 59.449 59.122 0.327 RESID 79 (R): CB 30.038 30.038 29.866 0.171 RESID 79 (R): H 8.019 8.019 7.542 0.477 RESID 80 (L): N 120.372 120.372 121.297 -0.925 RESID 80 (L): HA 3.921 3.921 3.802 0.119 RESID 80 (L): C 178.661 178.661 178.860 -0.199 RESID 80 (L): CA 57.886 57.886 57.746 0.140 RESID 80 (L): CB 42.408 42.408 41.576 0.832 RESID 80 (L): H 7.417 7.417 7.919 -0.502 RESID 81 (R): N 114.977 114.977 119.095 -4.118 RESID 81 (R): HA 3.915 3.915 3.915 -0.000 RESID 81 (R): C 179.411 179.411 178.503 0.908 RESID 81 (R): CA 57.912 57.912 57.822 0.090 RESID 81 (R): CB 29.374 29.374 28.915 0.459 RESID 81 (R): H 8.397 8.397 8.299 0.098 RESID 82 (A): N 119.805 119.805 121.664 -1.859 RESID 82 (A): HA 4.181 4.181 3.813 0.368 RESID 82 (A): C 179.414 179.414 179.660 -0.246 RESID 82 (A): CA 55.488 55.488 55.003 0.485 RESID 82 (A): CB 18.698 18.698 17.688 1.010 RESID 82 (A): H 9.140 9.140 8.159 0.981 RESID 83 (S): N 114.702 114.702 115.515 -0.813 RESID 83 (S): HA 4.253 4.253 3.946 0.307 RESID 83 (S): C 179.787 179.787 176.274 3.513 RESID 83 (S): CA 61.927 61.927 61.357 0.570 RESID 83 (S): CB 62.704 62.704 62.537 0.167 RESID 83 (S): H 7.751 7.751 7.725 0.026 RESID 84 (Y): N 113.337 113.337 122.077 -8.740 RESID 84 (Y): HA 3.286 3.286 4.388 -1.102 RESID 84 (Y): C 175.253 175.253 178.245 -2.992 RESID 84 (Y): CA 59.142 59.142 60.171 -1.029 RESID 84 (Y): CB 42.023 42.023 37.324 4.699 RESID 84 (Y): H 7.045 7.045 7.294 -0.249 RESID 85 (L): N 121.592 121.592 121.343 0.249 RESID 85 (L): HA 3.793 3.793 4.225 -0.432 RESID 85 (L): C 177.337 177.337 178.656 -1.319 RESID 85 (L): CA 59.137 59.137 57.598 1.539 RESID 85 (L): CB 41.724 41.724 41.777 -0.053 RESID 85 (L): H 7.817 7.817 7.980 -0.163 RESID 86 (R): N 115.275 115.275 119.888 -4.613 RESID 86 (R): HA 3.836 3.836 3.894 -0.058 RESID 86 (R): C 178.060 178.060 178.583 -0.523 RESID 86 (R): CA 60.211 60.211 59.073 1.138 RESID 86 (R): CB 30.005 30.005 29.512 0.493 RESID 86 (R): H 8.091 8.091 8.299 -0.208 RESID 87 (Y): N 115.945 115.945 118.088 -2.143 RESID 87 (Y): HA 4.340 4.340 4.274 0.066 RESID 87 (Y): C 177.599 177.599 178.686 -1.087 RESID 87 (Y): CA 56.443 56.443 59.830 -3.387 RESID 87 (Y): CB 38.864 38.864 37.482 1.382 RESID 87 (Y): H 8.164 8.164 7.879 0.285 RESID 88 (D): N 120.649 120.649 119.946 0.703 RESID 88 (D): HA 4.440 4.440 4.464 -0.024 RESID 88 (D): C 178.265 178.265 178.831 -0.566 RESID 88 (D): CA 57.924 57.924 57.544 0.381 RESID 88 (D): CB 42.144 42.144 40.749 1.395 RESID 88 (D): H 8.021 8.021 8.120 -0.099 RESID 89 (L): N 118.115 118.115 120.585 -2.470 RESID 89 (L): HA 4.003 4.003 4.035 -0.032 RESID 89 (L): C 178.075 178.075 178.558 -0.483 RESID 89 (L): CA 58.794 58.794 57.674 1.120 RESID 89 (L): CB 42.181 42.181 41.264 0.917 RESID 89 (L): H 8.665 8.665 8.740 -0.075 RESID 90 (K): N 115.802 115.802 117.314 -1.512 RESID 90 (K): HA 3.980 3.980 4.099 -0.119 RESID 90 (K): C 179.669 179.669 178.974 0.695 RESID 90 (K): CA 60.118 60.118 58.918 1.200 RESID 90 (K): CB 31.763 31.763 31.951 -0.188 RESID 90 (K): H 8.002 8.002 8.033 -0.031 RESID 91 (T): N 117.273 117.273 116.591 0.682 RESID 91 (T): HA 3.838 3.838 4.203 -0.365 RESID 91 (T): C 179.536 179.536 176.799 2.737 RESID 91 (T): CA 66.719 66.719 66.148 0.571 RESID 91 (T): CB 68.426 68.426 69.071 -0.645 RESID 91 (T): H 7.365 7.365 7.655 -0.290 RESID 92 (V): N 118.866 118.866 122.942 -4.076 RESID 92 (V): HA 3.419 3.419 3.725 -0.306 RESID 92 (V): C 178.807 178.807 178.212 0.595 RESID 92 (V): CA 67.210 67.210 66.711 0.499 RESID 92 (V): CB 32.308 32.308 31.442 0.866 RESID 92 (V): H 7.964 7.964 8.049 -0.085 RESID 93 (I): N 118.869 118.869 114.734 4.135 RESID 93 (I): HA 3.378 3.378 3.752 -0.374 RESID 93 (I): C 178.037 178.037 176.786 1.251 RESID 93 (I): CA 66.531 66.531 64.034 2.497 RESID 93 (I): CB 38.361 38.361 36.824 1.537 RESID 93 (I): H 8.976 8.976 7.908 1.068 RESID 94 (S): N 112.225 112.225 115.726 -3.501 RESID 94 (S): HA 4.195 4.195 4.289 -0.094 RESID 94 (S): C 174.264 174.264 175.364 -1.100 RESID 94 (S): CA 61.516 61.516 60.461 1.055 RESID 94 (S): CB 62.949 62.949 62.884 0.065 RESID 94 (S): H 7.757 7.757 7.807 -0.050 RESID 95 (A): N 121.015 121.015 124.264 -3.249 RESID 95 (A): HA 4.556 4.556 4.173 0.383 RESID 95 (A): C 177.789 177.789 177.644 0.145 RESID 95 (A): CA 51.612 51.612 54.176 -2.564 RESID 95 (A): CB 19.864 19.864 19.286 0.578 RESID 95 (A): H 7.159 7.159 7.629 -0.470 RESID 96 (K): N 120.570 120.570 116.394 4.176 RESID 96 (K): HA 3.883 3.883 4.775 -0.892 RESID 96 (K): C 174.077 174.077 174.082 -0.005 RESID 96 (K): CA 53.400 53.400 53.373 0.027 RESID 96 (K): CB 32.224 32.224 33.029 -0.805 RESID 96 (K): H 7.439 7.439 7.632 -0.193 RESID 97 (P): HA 4.548 4.548 4.793 -0.245 RESID 97 (P): C 177.275 177.275 176.584 0.691 RESID 97 (P): CA 62.529 62.529 63.050 -0.521 RESID 97 (P): CB 32.498 32.498 31.636 0.862 RESID 98 (K): N 120.567 120.567 120.964 -0.397 RESID 98 (K): HA 3.842 3.842 4.369 -0.527 RESID 98 (K): C 178.098 178.098 177.245 0.853 RESID 98 (K): CA 60.907 60.907 57.058 3.849 RESID 98 (K): CB 32.911 32.911 33.177 -0.266 RESID 98 (K): H 8.627 8.627 7.725 0.902 RESID 99 (D): N 117.836 117.836 119.967 -2.131 RESID 99 (D): HA 4.491 4.491 4.450 0.041 RESID 99 (D): C 178.051 178.051 178.476 -0.425 RESID 99 (D): CA 57.211 57.211 57.794 -0.583 RESID 99 (D): CB 39.740 39.740 40.641 -0.901 RESID 99 (D): H 8.946 8.946 8.409 0.537 RESID 100 (E): N 120.622 120.622 119.672 0.950 RESID 100 (E): HA 4.331 4.331 4.008 0.323 RESID 100 (E): C 178.194 178.194 178.845 -0.651 RESID 100 (E): CA 57.991 57.991 59.623 -1.632 RESID 100 (E): CB 31.097 31.097 29.289 1.808 RESID 100 (E): H 7.844 7.844 8.661 -0.817 RESID 101 (K): N 120.722 120.722 118.906 1.816 RESID 101 (K): HA 3.845 3.845 3.915 -0.070 RESID 101 (K): C 178.250 178.250 178.400 -0.150 RESID 101 (K): CA 60.617 60.617 60.093 0.524 RESID 101 (K): CB 32.857 32.857 32.347 0.510 RESID 101 (K): H 8.340 8.340 7.860 0.480 RESID 102 (K): N 117.984 117.984 119.210 -1.226 RESID 102 (K): HA 4.118 4.118 4.114 0.004 RESID 102 (K): C 179.027 179.027 178.753 0.274 RESID 102 (K): CA 59.678 59.678 58.709 0.969 RESID 102 (K): CB 32.471 32.471 31.852 0.619 RESID 102 (K): H 7.837 7.837 7.277 0.560 RESID 103 (S): N 113.241 113.241 116.095 -2.854 RESID 103 (S): HA 4.307 4.307 4.189 0.118 RESID 103 (S): C 177.670 177.670 176.768 0.902 RESID 103 (S): CA 61.695 61.695 61.858 -0.163 RESID 103 (S): CB 62.531 62.531 62.958 -0.427 RESID 103 (S): H 7.995 7.995 8.294 -0.299 RESID 104 (L): N 121.281 121.281 121.295 -0.014 RESID 104 (L): HA 4.242 4.242 3.975 0.267 RESID 104 (L): C 179.883 179.883 179.060 0.823 RESID 104 (L): CA 57.958 57.958 57.999 -0.041 RESID 104 (L): CB 41.934 41.934 41.843 0.091 RESID 104 (L): H 8.066 8.066 8.474 -0.408 RESID 105 (Q): N 122.396 122.396 118.815 3.581 RESID 105 (Q): HA 4.069 4.069 3.971 0.098 RESID 105 (Q): C 178.833 178.833 178.694 0.139 RESID 105 (Q): CA 59.586 59.586 59.156 0.430 RESID 105 (Q): CB 28.160 28.160 28.541 -0.381 RESID 105 (Q): H 8.965 8.965 8.107 0.858 RESID 106 (E): N 120.590 120.590 121.277 -0.687 RESID 106 (E): HA 4.138 4.138 4.049 0.089 RESID 106 (E): C 179.631 179.631 179.129 0.502 RESID 106 (E): CA 59.582 59.582 59.585 -0.003 RESID 106 (E): CB 29.476 29.476 29.568 -0.092 RESID 106 (E): H 8.199 8.199 8.168 0.031 RESID 107 (L): N 119.888 119.888 119.962 -0.074 RESID 107 (L): HA 4.150 4.150 4.067 0.083 RESID 107 (L): C 179.661 179.661 179.262 0.399 RESID 107 (L): CA 57.706 57.706 58.180 -0.474 RESID 107 (L): CB 42.464 42.464 41.734 0.730 RESID 107 (L): H 7.953 7.953 8.105 -0.152 RESID 108 (T): N 115.260 115.260 114.925 0.335 RESID 108 (T): HA 4.299 4.299 3.993 0.306 RESID 108 (T): C 176.166 176.166 177.031 -0.865 RESID 108 (T): CA 67.673 67.673 67.089 0.584 RESID 108 (T): CB 67.465 67.465 68.107 -0.642 RESID 108 (T): H 8.645 8.645 8.495 0.150 RESID 109 (S): N 118.325 118.325 116.895 1.430 RESID 109 (S): HA 4.151 4.151 4.217 -0.066 RESID 109 (S): C 177.444 177.444 176.526 0.918 RESID 109 (S): CA 61.720 61.720 61.408 0.312 RESID 109 (S): CB 62.277 62.277 62.947 -0.670 RESID 109 (S): H 8.285 8.285 8.098 0.187 RESID 110 (K): N 122.423 122.423 123.084 -0.661 RESID 110 (K): HA 4.128 4.128 4.029 0.099 RESID 110 (K): C 178.884 178.884 179.025 -0.141 RESID 110 (K): CA 59.819 59.819 59.778 0.041 RESID 110 (K): CB 32.401 32.401 32.414 -0.013 RESID 110 (K): H 7.582 7.582 8.309 -0.727 RESID 111 (L): N 120.270 120.270 120.089 0.181 RESID 111 (L): HA 4.086 4.086 4.030 0.056 RESID 111 (L): C 177.917 177.917 178.514 -0.597 RESID 111 (L): CA 57.832 57.832 58.008 -0.176 RESID 111 (L): CB 41.085 41.085 42.301 -1.216 RESID 111 (L): H 7.947 7.947 8.594 -0.647 RESID 112 (F): N 116.713 116.713 117.023 -0.310 RESID 112 (F): HA 4.296 4.296 4.249 0.047 RESID 112 (F): C 177.965 177.965 177.708 0.257 RESID 112 (F): CA 62.640 62.640 61.019 1.621 RESID 112 (F): CB 37.213 37.213 38.178 -0.965 RESID 112 (F): H 8.697 8.697 8.037 0.660 RESID 113 (S): N 116.862 116.862 116.331 0.531 RESID 113 (S): HA 4.470 4.470 4.209 0.261 RESID 113 (S): C 176.759 176.759 176.795 -0.036 RESID 113 (S): CA 62.121 62.121 62.458 -0.337 RESID 113 (S): CB 62.139 62.139 62.758 -0.619 RESID 113 (S): H 8.110 8.110 8.190 -0.080 RESID 114 (S): N 119.109 119.109 118.521 0.588 RESID 114 (S): HA 4.295 4.295 4.145 0.150 RESID 114 (S): C 176.318 176.318 176.264 0.054 RESID 114 (S): CA 62.939 62.939 62.114 0.825 RESID 114 (S): CB 63.178 63.178 63.114 0.064 RESID 114 (S): H 8.165 8.165 7.795 0.370 RESID 115 (I): N 123.838 123.838 123.493 0.345 RESID 115 (I): HA 3.641 3.641 3.628 0.013 RESID 115 (I): C 179.528 179.528 177.177 2.351 RESID 115 (I): CA 66.148 66.148 65.596 0.552 RESID 115 (I): CB 37.727 37.727 37.646 0.081 RESID 115 (I): H 8.135 8.135 7.746 0.389 RESID 116 (D): N 120.581 120.581 119.855 0.726 RESID 116 (D): HA 4.439 4.439 4.327 0.112 RESID 116 (D): C 179.669 179.669 178.760 0.909 RESID 116 (D): CA 57.699 57.699 57.724 -0.025 RESID 116 (D): CB 39.584 39.584 40.749 -1.165 RESID 116 (D): H 8.131 8.131 8.291 -0.160 RESID 117 (N): N 119.439 119.439 119.185 0.254 RESID 117 (N): HA 4.320 4.320 4.428 -0.108 RESID 117 (N): C 177.334 177.334 177.448 -0.114 RESID 117 (N): CA 55.653 55.653 55.314 0.339 RESID 117 (N): CB 36.116 36.116 37.957 -1.841 RESID 117 (N): H 7.953 7.953 7.825 0.128 RESID 118 (L): N 125.510 125.510 121.421 4.089 RESID 118 (L): HA 4.244 4.244 4.261 -0.017 RESID 118 (L): C 176.811 176.811 178.145 -1.334 RESID 118 (L): CA 57.769 57.769 58.155 -0.386 RESID 118 (L): CB 40.877 40.877 42.000 -1.123 RESID 118 (L): H 8.352 8.352 8.047 0.305 RESID 119 (D): N 120.222 120.222 119.655 0.567 RESID 119 (D): HA 4.125 4.125 4.225 -0.100 RESID 119 (D): C 178.310 178.310 178.111 0.199 RESID 119 (D): CA 57.940 57.940 57.163 0.777 RESID 119 (D): CB 41.848 41.848 40.728 1.120 RESID 119 (D): H 8.579 8.579 8.198 0.381 RESID 120 (H): N 117.587 117.587 119.029 -1.442 RESID 120 (H): HA 4.115 4.115 4.363 -0.248 RESID 120 (H): C 176.573 176.573 177.641 -1.068 RESID 120 (H): CA 60.844 60.844 59.629 1.215 RESID 120 (H): CB 29.010 29.010 29.674 -0.664 RESID 120 (H): H 8.170 8.170 7.864 0.306 RESID 121 (A): N 121.398 121.398 122.017 -0.619 RESID 121 (A): HA 3.994 3.994 4.203 -0.209 RESID 121 (A): C 178.239 178.239 178.637 -0.398 RESID 121 (A): CA 54.800 54.800 55.188 -0.388 RESID 121 (A): CB 17.844 17.844 18.573 -0.729 RESID 121 (A): H 8.168 8.168 8.592 -0.424 RESID 122 (A): N 117.609 117.609 121.145 -3.536 RESID 122 (A): HA 3.871 3.871 4.560 -0.689 RESID 122 (A): C 179.738 179.738 179.899 -0.161 RESID 122 (A): CA 54.459 54.459 55.300 -0.841 RESID 122 (A): CB 19.320 19.320 18.558 0.762 RESID 122 (A): H 7.822 7.822 7.960 -0.138 RESID 123 (K): N 122.148 122.148 118.328 3.820 RESID 123 (K): HA 3.811 3.811 4.071 -0.260 RESID 123 (K): C 178.828 178.828 178.304 0.524 RESID 123 (K): CA 59.565 59.565 58.763 0.802 RESID 123 (K): CB 32.068 32.068 32.602 -0.534 RESID 123 (K): H 8.062 8.062 7.826 0.236 RESID 124 (I): N 108.686 108.686 117.770 -9.084 RESID 124 (I): HA 4.128 4.128 3.968 0.160 RESID 124 (I): C 174.838 174.838 174.610 0.228 RESID 124 (I): CA 61.063 61.063 60.619 0.444 RESID 124 (I): CB 37.200 37.200 38.288 -1.088 RESID 124 (I): H 7.457 7.457 7.799 -0.342 RESID 125 (K): N 120.011 120.011 116.600 3.411 RESID 125 (K): HA 4.294 4.294 2.344 1.950 RESID 125 (K): C 174.814 174.814 174.962 -0.148 RESID 125 (K): CA 55.940 55.940 56.893 -0.953 RESID 125 (K): CB 28.903 28.903 28.303 0.600 RESID 125 (K): H 7.121 7.121 7.289 -0.168 RESID 126 (S): N 111.274 111.274 115.764 -4.490 RESID 126 (S): HA 5.103 5.103 4.758 0.345 RESID 126 (S): C 173.482 173.482 174.076 -0.594 RESID 126 (S): CA 53.133 53.133 55.696 -2.563 RESID 126 (S): CB 63.518 63.518 63.978 -0.460 RESID 126 (S): H 7.274 7.274 7.892 -0.618 RESID 127 (P): HA 4.480 4.480 4.442 0.038 RESID 127 (P): C 179.083 179.083 178.816 0.267 RESID 127 (P): CA 65.872 65.872 65.483 0.389 RESID 127 (P): CB 32.537 32.537 32.276 0.261 RESID 128 (T): N 109.654 109.654 108.075 1.579 RESID 128 (T): HA 4.145 4.145 4.337 -0.192 RESID 128 (T): C 178.503 178.503 176.557 1.946 RESID 128 (T): CA 65.146 65.146 64.860 0.286 RESID 128 (T): CB 67.844 67.844 68.307 -0.463 RESID 128 (T): H 7.833 7.833 8.281 -0.448 RESID 129 (E): N 122.672 122.672 122.273 0.399 RESID 129 (E): HA 4.096 4.096 4.076 0.020 RESID 129 (E): C 178.122 178.122 177.860 0.262 RESID 129 (E): CA 58.732 58.732 58.262 0.470 RESID 129 (E): CB 30.403 30.403 29.484 0.919 RESID 129 (E): H 8.077 8.077 7.552 0.525 RESID 130 (A): N 122.154 122.154 123.224 -1.070 RESID 130 (A): HA 4.060 4.060 4.292 -0.232 RESID 130 (A): C 179.145 179.145 179.806 -0.661 RESID 130 (A): CA 55.514 55.514 55.640 -0.126 RESID 130 (A): CB 18.188 18.188 18.645 -0.457 RESID 130 (A): H 8.733 8.733 8.188 0.545 RESID 131 (E): N 117.714 117.714 118.275 -0.561 RESID 131 (E): HA 4.073 4.073 4.027 0.046 RESID 131 (E): C 179.714 179.714 178.815 0.899 RESID 131 (E): CA 60.181 60.181 59.585 0.596 RESID 131 (E): CB 29.454 29.454 29.429 0.025 RESID 131 (E): H 8.348 8.348 8.626 -0.278 RESID 132 (K): N 120.922 120.922 120.678 0.244 RESID 132 (K): HA 4.042 4.042 3.997 0.045 RESID 132 (K): C 180.047 180.047 179.311 0.736 RESID 132 (K): CA 59.034 59.034 59.407 -0.373 RESID 132 (K): CB 32.176 32.176 32.280 -0.104 RESID 132 (K): H 7.595 7.595 7.642 -0.047 RESID 133 (Y): N 116.687 116.687 117.146 -0.459 RESID 133 (Y): HA 4.475 4.475 4.365 0.110 RESID 133 (Y): C 179.167 179.167 177.939 1.228 RESID 133 (Y): CA 62.581 62.581 59.391 3.190 RESID 133 (Y): CB 36.957 36.957 37.812 -0.855 RESID 133 (Y): H 8.568 8.568 7.912 0.656 RESID 134 (Y): N 126.966 126.966 122.729 4.237 RESID 134 (Y): HA 4.180 4.180 4.433 -0.253 RESID 134 (Y): C 176.382 176.382 178.662 -2.280 RESID 134 (Y): CA 63.329 63.329 60.627 2.702 RESID 134 (Y): CB 38.054 38.054 38.384 -0.330 RESID 134 (Y): H 9.591 9.591 8.719 0.872 RESID 135 (G): N 106.437 106.437 106.786 -0.349 RESID 135 (G): C 177.239 177.239 175.718 1.521 RESID 135 (G): CA 47.426 47.426 46.881 0.545 RESID 135 (G): H 8.182 8.182 8.627 -0.445 RESID 136 (Q): N 119.338 119.338 120.903 -1.565 RESID 136 (Q): HA 4.150 4.150 3.962 0.188 RESID 136 (Q): C 177.682 177.682 178.573 -0.891 RESID 136 (Q): CA 59.093 59.093 59.221 -0.128 RESID 136 (Q): CB 28.789 28.789 28.738 0.051 RESID 136 (Q): H 7.615 7.615 7.679 -0.064 RESID 137 (T): N 118.566 118.566 114.786 3.780 RESID 137 (T): HA 4.131 4.131 4.033 0.098 RESID 137 (T): C 177.307 177.307 176.376 0.931 RESID 137 (T): CA 68.317 68.317 65.980 2.337 RESID 137 (T): CB 67.191 67.191 68.219 -1.028 RESID 137 (T): H 8.053 8.053 8.301 -0.248 RESID 138 (V): N 121.457 121.457 122.940 -1.483 RESID 138 (V): HA 3.191 3.191 3.509 -0.318 RESID 138 (V): C 177.718 177.718 177.773 -0.055 RESID 138 (V): CA 67.231 67.231 67.257 -0.026 RESID 138 (V): CB 31.430 31.430 30.643 0.787 RESID 138 (V): H 8.324 8.324 8.285 0.039 RESID 139 (S): N 113.316 113.316 114.756 -1.440 RESID 139 (S): HA 4.189 4.189 4.052 0.137 RESID 139 (S): C 177.385 177.385 176.895 0.490 RESID 139 (S): CA 61.748 61.748 62.033 -0.285 RESID 139 (S): CB 62.475 62.475 62.754 -0.279 RESID 139 (S): H 7.481 7.481 7.850 -0.369 RESID 140 (N): N 119.386 119.386 120.903 -1.517 RESID 140 (N): HA 4.546 4.546 4.715 -0.169 RESID 140 (N): C 178.003 178.003 178.271 -0.268 RESID 140 (N): CA 55.941 55.941 56.163 -0.222 RESID 140 (N): CB 38.909 38.909 38.508 0.401 RESID 140 (N): H 8.467 8.467 8.126 0.341 RESID 141 (I): N 123.371 123.371 121.056 2.315 RESID 141 (I): HA 3.549 3.549 3.621 -0.072 RESID 141 (I): C 177.242 177.242 177.649 -0.407 RESID 141 (I): CA 65.195 65.195 65.511 -0.316 RESID 141 (I): CB 36.316 36.316 37.704 -1.388 RESID 141 (I): H 9.189 9.189 8.602 0.587 RESID 142 (N): N 119.151 119.151 118.486 0.665 RESID 142 (N): HA 4.445 4.445 4.376 0.069 RESID 142 (N): C 178.762 178.762 177.541 1.221 RESID 142 (N): CA 56.454 56.454 56.921 -0.467 RESID 142 (N): CB 37.264 37.264 38.480 -1.216 RESID 142 (N): H 8.288 8.288 8.002 0.286 RESID 143 (E): N 119.853 119.853 120.343 -0.490 RESID 143 (E): HA 4.145 4.145 4.025 0.120 RESID 143 (E): C 179.037 179.037 179.467 -0.430 RESID 143 (E): CA 59.643 59.643 59.456 0.187 RESID 143 (E): CB 29.635 29.635 29.705 -0.070 RESID 143 (E): H 7.800 7.800 8.184 -0.384 RESID 144 (V): N 119.901 119.901 120.098 -0.197 RESID 144 (V): HA 3.491 3.491 3.798 -0.307 RESID 144 (V): C 177.908 177.908 178.280 -0.372 RESID 144 (V): CA 66.941 66.941 66.251 0.690 RESID 144 (V): CB 31.571 31.571 31.674 -0.103 RESID 144 (V): H 7.919 7.919 8.148 -0.229 RESID 145 (L): N 118.426 118.426 121.831 -3.405 RESID 145 (L): HA 3.916 3.916 3.930 -0.014 RESID 145 (L): C 180.097 180.097 178.070 2.027 RESID 145 (L): CA 58.156 58.156 57.986 0.170 RESID 145 (L): CB 40.967 40.967 41.658 -0.691 RESID 145 (L): H 8.982 8.982 8.076 0.906 RESID 146 (A): N 119.677 119.677 118.540 1.137 RESID 146 (A): HA 4.194 4.194 4.124 0.070 RESID 146 (A): C 179.476 179.476 178.602 0.874 RESID 146 (A): CA 54.735 54.735 54.333 0.402 RESID 146 (A): CB 17.929 17.929 18.369 -0.440 RESID 146 (A): H 7.513 7.513 7.792 -0.279 RESID 147 (K): N 116.071 116.071 116.235 -0.164 RESID 147 (K): HA 4.381 4.381 4.429 -0.048 RESID 147 (K): C 177.596 177.596 177.161 0.435 RESID 147 (K): CA 55.357 55.357 56.741 -1.384 RESID 147 (K): CB 32.716 32.716 33.059 -0.343 RESID 147 (K): H 7.600 7.600 7.542 0.058 RESID 148 (L): N 119.200 119.200 118.350 0.850 RESID 148 (L): HA 4.197 4.197 4.186 0.011 RESID 148 (L): C 177.001 177.001 176.995 0.006 RESID 148 (L): CA 55.952 55.952 55.349 0.603 RESID 148 (L): CB 42.332 42.332 43.076 -0.744 RESID 148 (L): H 7.664 7.664 7.593 0.071 N HA C CA CB H RESID 3 (R): 1.509 -0.063 0.661 -0.225 1.194 0.417 RESID 4 (P): ----- 0.020 0.823 -0.357 -0.489 ----- RESID 5 (I): -2.202 -0.155 2.095 0.948 -2.650 0.163 RESID 6 (V): -2.649 -0.278 1.443 0.530 -0.623 -0.012 RESID 7 (V): -2.578 -0.217 0.289 0.790 -1.225 -0.267 RESID 8 (G): -2.320 ----- -1.612 -0.462 ----- -0.151 RESID 9 (P): ----- ----- -0.838 -0.627 -0.418 ----- RESID 10 (P): ----- ----- -1.473 -0.361 -0.769 ----- RESID 11 (P): ----- ----- -0.882 -0.436 -0.192 ----- RESID 12 (P): ----- -0.118 -0.469 0.576 -0.894 ----- RESID 13 (L): 1.317 0.165 -0.084 -1.710 0.265 0.035 RESID 14 (S): -0.298 -0.081 1.081 -0.030 1.780 -0.053 RESID 15 (G): 0.953 ----- 0.779 1.003 ----- 0.875 RESID 16 (G): 2.193 ----- 0.588 -0.296 ----- -0.114 RESID 17 (L): 3.214 0.461 0.429 -0.800 -0.402 -0.037 RESID 18 (P): ----- -0.112 1.345 1.000 -1.076 ----- RESID 19 (G): 1.696 ----- 0.698 -0.648 ----- -0.832 RESID 20 (T): -0.803 0.004 0.874 -0.780 0.885 -0.282 RESID 21 (E): 3.002 -0.228 1.628 2.307 -1.376 0.497 RESID 22 (N): 3.205 -0.215 -0.905 0.402 -2.304 0.175 RESID 23 (S): 3.187 0.338 0.249 -2.370 1.435 -0.819 RESID 24 (D): 3.088 -0.125 -0.760 1.088 -0.243 0.280 RESID 25 (Q): -0.431 0.249 0.615 -2.551 0.387 -0.196 RESID 26 (A): 6.037 -0.201 1.652 1.044 0.249 0.575 RESID 27 (R): -1.511 -0.258 1.258 0.832 0.001 0.428 RESID 28 (D): -4.606 0.045 0.083 -0.365 1.279 -0.255 RESID 29 (G): -2.558 ----- 1.667 0.943 ----- 0.341 RESID 30 (T): 2.967 -0.523 0.805 1.256 -1.095 0.277 RESID 31 (L): 1.939 -0.101 0.601 -0.163 -0.677 -0.289 RESID 32 (P): ----- -0.157 0.710 0.353 -1.093 ----- RESID 33 (Y): 1.243 -0.220 1.506 0.106 -1.454 -0.449 RESID 34 (T): 0.969 -0.287 1.021 0.741 -0.153 0.191 RESID 35 (K): -0.846 0.002 ----- -0.673 1.215 -0.279 RESID 36 (D): ----- 0.066 0.435 2.132 1.713 -0.698 RESID 37 (R): -1.338 -0.219 -0.103 1.250 0.640 0.485 RESID 38 (F): 3.723 -0.205 1.793 1.706 0.495 -0.858 RESID 39 (Y): 1.830 -0.069 2.644 -1.743 1.497 -0.031 RESID 40 (L): -1.086 -0.141 ----- 0.996 -1.848 0.527 RESID 41 (Q): ----- ----- 0.141 0.410 -1.565 ----- RESID 42 (P): ----- 0.149 0.811 0.890 -0.751 ----- RESID 43 (L): 8.828 0.187 -0.562 -0.596 3.840 0.419 RESID 44 (P): ----- ----- -1.378 -0.088 -0.345 ----- RESID 45 (P): ----- -0.314 0.198 1.455 0.606 ----- RESID 46 (T): 2.233 -0.066 0.053 0.142 -0.076 0.382 RESID 47 (E): 0.406 -0.031 0.752 0.459 0.862 0.073 RESID 48 (A): 3.547 -0.111 0.124 0.192 -0.229 0.970 RESID 49 (A): -1.721 -0.167 -1.015 0.468 -0.288 0.200 RESID 50 (Q): -2.896 0.279 0.208 -0.348 -0.292 -0.402 RESID 51 (R): 3.155 0.032 0.106 0.968 -0.980 -0.153 RESID 52 (A): 0.185 -0.072 0.341 -1.012 -1.121 0.243 RESID 53 (K): -0.910 -0.219 1.151 1.385 0.077 -0.222 RESID 54 (V): 1.097 -0.032 1.619 1.249 -0.552 0.122 RESID 55 (S): 1.752 0.022 -0.480 0.021 -0.634 0.339 RESID 56 (A): -1.301 -0.173 -0.234 0.631 -0.274 0.585 RESID 57 (S): -0.432 0.153 0.058 1.150 -0.137 0.238 RESID 58 (E): 0.394 0.040 1.590 0.012 3.019 0.285 RESID 59 (I): 2.716 -0.048 -0.066 1.509 -1.141 0.763 RESID 60 (L): -1.955 -0.031 2.079 0.769 -0.624 -0.027 RESID 61 (N): -1.646 0.300 -0.448 -0.642 -0.139 -0.114 RESID 62 (V): -8.600 0.713 -0.153 -1.542 0.007 0.169 RESID 63 (K): 2.925 -0.408 -1.523 0.131 -0.161 -0.421 RESID 64 (Q): -2.340 -0.022 -0.739 1.066 -1.004 -0.270 RESID 65 (F): -3.025 0.044 1.835 -1.234 0.077 -0.889 RESID 66 (I): 1.106 0.484 -3.400 2.457 1.367 0.169 RESID 67 (D): -8.576 0.012 0.408 0.639 -1.151 -0.672 RESID 68 (R): -3.609 0.184 -1.648 -1.123 0.694 -0.378 RESID 69 (K): 3.543 1.406 -1.012 0.092 -1.607 0.383 RESID 70 (A): 1.729 0.325 -0.324 -2.105 0.036 0.714 RESID 71 (W): -2.770 -0.010 -1.585 0.380 0.252 -0.607 RESID 72 (P): ----- ----- 1.505 1.076 -1.433 ----- RESID 74 (L): ----- 0.033 ----- -4.007 1.535 -0.669 RESID 75 (Q): -4.534 0.087 -0.391 2.982 ----- -0.953 RESID 76 (N): 5.043 -0.015 2.464 2.901 -1.730 0.333 RESID 77 (D): 1.521 0.106 0.091 0.922 1.208 0.802 RESID 78 (L): -1.838 0.015 -0.358 0.427 1.347 0.490 RESID 79 (R): -2.791 0.042 0.874 0.327 0.171 0.477 RESID 80 (L): -0.925 0.119 -0.199 0.140 0.832 -0.502 RESID 81 (R): -4.118 -0.000 0.908 0.090 0.459 0.098 RESID 82 (A): -1.859 0.368 -0.246 0.485 1.010 0.981 RESID 83 (S): -0.813 0.307 3.513 0.570 0.167 0.026 RESID 84 (Y): -8.740 -1.102 -2.992 -1.029 4.699 -0.249 RESID 85 (L): 0.249 -0.432 -1.319 1.539 -0.053 -0.163 RESID 86 (R): -4.613 -0.058 -0.523 1.138 0.493 -0.208 RESID 87 (Y): -2.143 0.066 -1.087 -3.387 1.382 0.285 RESID 88 (D): 0.703 -0.024 -0.566 0.381 1.395 -0.099 RESID 89 (L): -2.470 -0.032 -0.483 1.120 0.917 -0.075 RESID 90 (K): -1.512 -0.119 0.695 1.200 -0.188 -0.031 RESID 91 (T): 0.682 -0.365 2.737 0.571 -0.645 -0.290 RESID 92 (V): -4.076 -0.306 0.595 0.499 0.866 -0.085 RESID 93 (I): 4.135 -0.374 1.251 2.497 1.537 1.068 RESID 94 (S): -3.501 -0.094 -1.100 1.055 0.065 -0.050 RESID 95 (A): -3.249 0.383 0.145 -2.564 0.578 -0.470 RESID 96 (K): 4.176 -0.892 -0.005 0.027 -0.805 -0.193 RESID 97 (P): ----- -0.245 0.691 -0.521 0.862 ----- RESID 98 (K): -0.397 -0.527 0.853 3.849 -0.266 0.902 RESID 99 (D): -2.131 0.041 -0.425 -0.583 -0.901 0.537 RESID 100 (E): 0.950 0.323 -0.651 -1.632 1.808 -0.817 RESID 101 (K): 1.816 -0.070 -0.150 0.524 0.510 0.480 RESID 102 (K): -1.226 0.004 0.274 0.969 0.619 0.560 RESID 103 (S): -2.854 0.118 0.902 -0.163 -0.427 -0.299 RESID 104 (L): -0.014 0.267 0.823 -0.041 0.091 -0.408 RESID 105 (Q): 3.581 0.098 0.139 0.430 -0.381 0.858 RESID 106 (E): -0.687 0.089 0.502 -0.003 -0.092 0.031 RESID 107 (L): -0.074 0.083 0.399 -0.474 0.730 -0.152 RESID 108 (T): 0.335 0.306 -0.865 0.584 -0.642 0.150 RESID 109 (S): 1.430 -0.066 0.918 0.312 -0.670 0.187 RESID 110 (K): -0.661 0.099 -0.141 0.041 -0.013 -0.727 RESID 111 (L): 0.181 0.056 -0.597 -0.176 -1.216 -0.647 RESID 112 (F): -0.310 0.047 0.257 1.621 -0.965 0.660 RESID 113 (S): 0.531 0.261 -0.036 -0.337 -0.619 -0.080 RESID 114 (S): 0.588 0.150 0.054 0.825 0.064 0.370 RESID 115 (I): 0.345 0.013 2.351 0.552 0.081 0.389 RESID 116 (D): 0.726 0.112 0.909 -0.025 -1.165 -0.160 RESID 117 (N): 0.254 -0.108 -0.114 0.339 -1.841 0.128 RESID 118 (L): 4.089 -0.017 -1.334 -0.386 -1.123 0.305 RESID 119 (D): 0.567 -0.100 0.199 0.777 1.120 0.381 RESID 120 (H): -1.442 -0.248 -1.068 1.215 -0.664 0.306 RESID 121 (A): -0.619 -0.209 -0.398 -0.388 -0.729 -0.424 RESID 122 (A): -3.536 -0.689 -0.161 -0.841 0.762 -0.138 RESID 123 (K): 3.820 -0.260 0.524 0.802 -0.534 0.236 RESID 124 (I): -9.084 0.160 0.228 0.444 -1.088 -0.342 RESID 125 (K): 3.411 1.950 -0.148 -0.953 0.600 -0.168 RESID 126 (S): -4.490 0.345 -0.594 -2.563 -0.460 -0.618 RESID 127 (P): ----- 0.038 0.267 0.389 0.261 ----- RESID 128 (T): 1.579 -0.192 1.946 0.286 -0.463 -0.448 RESID 129 (E): 0.399 0.020 0.262 0.470 0.919 0.525 RESID 130 (A): -1.070 -0.232 -0.661 -0.126 -0.457 0.545 RESID 131 (E): -0.561 0.046 0.899 0.596 0.025 -0.278 RESID 132 (K): 0.244 0.045 0.736 -0.373 -0.104 -0.047 RESID 133 (Y): -0.459 0.110 1.228 3.190 -0.855 0.656 RESID 134 (Y): 4.237 -0.253 -2.280 2.702 -0.330 0.872 RESID 135 (G): -0.349 ----- 1.521 0.545 ----- -0.445 RESID 136 (Q): -1.565 0.188 -0.891 -0.128 0.051 -0.064 RESID 137 (T): 3.780 0.098 0.931 2.337 -1.028 -0.248 RESID 138 (V): -1.483 -0.318 -0.055 -0.026 0.787 0.039 RESID 139 (S): -1.440 0.137 0.490 -0.285 -0.279 -0.369 RESID 140 (N): -1.517 -0.169 -0.268 -0.222 0.401 0.341 RESID 141 (I): 2.315 -0.072 -0.407 -0.316 -1.388 0.587 RESID 142 (N): 0.665 0.069 1.221 -0.467 -1.216 0.286 RESID 143 (E): -0.490 0.120 -0.430 0.187 -0.070 -0.384 RESID 144 (V): -0.197 -0.307 -0.372 0.690 -0.103 -0.229 RESID 145 (L): -3.405 -0.014 2.027 0.170 -0.691 0.906 RESID 146 (A): 1.137 0.070 0.874 0.402 -0.440 -0.279 RESID 147 (K): -0.164 -0.048 0.435 -1.384 -0.343 0.058 RESID 148 (L): 0.850 0.011 0.006 0.603 -0.744 0.071 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 130 Average Difference: 0.139 +/- 2.877 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 146 Average Difference: -0.003 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 143 Average Difference: -0.245 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 146 Average Difference: -0.247 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.069 ppm Count: 139 Average Difference: 0.053 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 132 Average Difference: -0.045 +/- 0.454 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 126.286 0.031 RESID 2 (A): HA 4.294 4.294 4.046 0.248 RESID 2 (A): C 177.285 177.285 175.367 1.918 RESID 2 (A): CA 52.361 52.361 53.550 -1.189 RESID 2 (A): CB 19.135 19.135 17.767 1.367 RESID 2 (A): H 8.532 8.532 8.632 -0.100 RESID 3 (R): N 122.153 122.153 117.461 4.692 RESID 3 (R): HA 4.549 4.549 4.664 -0.115 RESID 3 (R): C 174.172 174.172 173.347 0.825 RESID 3 (R): CA 53.157 53.157 53.711 -0.554 RESID 3 (R): CB 33.689 33.689 31.063 2.626 RESID 3 (R): H 8.365 8.365 7.779 0.586 RESID 4 (P): HA 4.421 4.421 4.499 -0.078 RESID 4 (P): C 176.611 176.611 175.748 0.863 RESID 4 (P): CA 62.896 62.896 62.755 0.141 RESID 4 (P): CB 31.678 31.678 32.289 -0.611 RESID 5 (I): N 121.708 121.708 121.832 -0.124 RESID 5 (I): HA 4.132 4.132 4.317 -0.185 RESID 5 (I): C 176.192 176.192 175.763 0.429 RESID 5 (I): CA 61.082 61.082 59.827 1.255 RESID 5 (I): CB 38.567 38.567 40.418 -1.851 RESID 5 (I): H 8.299 8.299 8.214 0.085 RESID 6 (V): N 125.784 125.784 126.037 -0.253 RESID 6 (V): HA 4.143 4.143 4.219 -0.076 RESID 6 (V): C 175.804 175.804 175.487 0.317 RESID 6 (V): CA 62.102 62.102 61.828 0.274 RESID 6 (V): CB 32.651 32.651 33.174 -0.523 RESID 6 (V): H 8.276 8.276 8.231 0.045 RESID 7 (V): N 125.834 125.834 126.138 -0.304 RESID 7 (V): HA 4.139 4.139 4.170 -0.031 RESID 7 (V): C 176.092 176.092 176.242 -0.150 RESID 7 (V): CA 62.148 62.148 62.611 -0.463 RESID 7 (V): CB 32.425 32.425 32.447 -0.022 RESID 7 (V): H 8.373 8.373 8.086 0.287 RESID 8 (G): N 113.433 113.433 114.593 -1.160 RESID 8 (G): C 170.954 170.954 171.696 -0.742 RESID 8 (G): CA 44.175 44.175 43.946 0.229 RESID 8 (G): H 8.329 8.329 8.375 -0.046 RESID 9 (P): C 174.457 174.457 175.110 -0.653 RESID 9 (P): CA 61.279 61.279 61.782 -0.503 RESID 9 (P): CB 30.772 30.772 31.931 -1.159 RESID 10 (P): C 174.298 174.298 175.579 -1.281 RESID 10 (P): CA 61.352 61.352 61.561 -0.209 RESID 10 (P): CB 30.301 30.301 31.177 -0.876 RESID 11 (P): C 174.799 174.799 175.501 -0.702 RESID 11 (P): CA 61.382 61.382 61.642 -0.259 RESID 11 (P): CB 30.856 30.856 31.011 -0.155 RESID 12 (P): HA 4.420 4.420 4.485 -0.065 RESID 12 (P): C 177.050 177.050 177.532 -0.482 RESID 12 (P): CA 62.755 62.755 63.013 -0.258 RESID 12 (P): CB 31.867 31.867 32.326 -0.459 RESID 13 (L): N 122.277 122.277 117.505 4.772 RESID 13 (L): HA 4.318 4.318 3.950 0.368 RESID 13 (L): C 177.667 177.667 175.990 1.677 RESID 13 (L): CA 55.337 55.337 55.364 -0.027 RESID 13 (L): CB 42.132 42.132 40.408 1.724 RESID 13 (L): H 8.390 8.390 8.603 -0.213 RESID 14 (S): N 116.217 116.217 113.658 2.559 RESID 14 (S): HA 4.429 4.429 4.693 -0.264 RESID 14 (S): C 175.007 175.007 175.088 -0.081 RESID 14 (S): CA 58.305 58.305 57.471 0.834 RESID 14 (S): CB 63.438 63.438 65.478 -2.040 RESID 14 (S): H 8.314 8.314 7.421 0.893 RESID 15 (G): N 110.768 110.768 113.094 -2.326 RESID 15 (G): C 174.457 174.457 174.517 -0.060 RESID 15 (G): CA 45.504 45.504 44.972 0.532 RESID 15 (G): H 8.436 8.436 8.793 -0.357 RESID 16 (G): N 108.501 108.501 109.278 -0.777 RESID 16 (G): C 173.717 173.717 172.617 1.100 RESID 16 (G): CA 44.746 44.746 44.825 -0.079 RESID 16 (G): H 8.237 8.237 7.788 0.449 RESID 17 (L): N 122.717 122.717 115.383 7.334 RESID 17 (L): HA 4.572 4.572 4.731 -0.159 RESID 17 (L): C 175.465 175.465 173.606 1.859 RESID 17 (L): CA 53.334 53.334 52.534 0.800 RESID 17 (L): CB 41.527 41.527 43.366 -1.839 RESID 17 (L): H 8.180 8.180 8.138 0.042 RESID 18 (P): HA 4.425 4.425 4.409 0.016 RESID 18 (P): C 177.505 177.505 176.893 0.612 RESID 18 (P): CA 63.535 63.535 63.255 0.279 RESID 18 (P): CB 31.827 31.827 32.073 -0.246 RESID 19 (G): N 109.845 109.845 112.571 -2.726 RESID 19 (G): C 174.710 174.710 173.900 0.810 RESID 19 (G): CA 45.378 45.378 44.901 0.477 RESID 19 (G): H 8.614 8.614 8.199 0.415 RESID 20 (T): N 112.697 112.697 118.674 -5.977 RESID 20 (T): HA 4.362 4.362 4.399 -0.037 RESID 20 (T): C 174.913 174.913 174.605 0.308 RESID 20 (T): CA 61.852 61.852 61.150 0.702 RESID 20 (T): CB 69.803 69.803 68.289 1.514 RESID 20 (T): H 8.011 8.011 8.716 -0.705 RESID 21 (E): N 123.233 123.233 115.915 7.318 RESID 21 (E): HA 4.282 4.282 3.916 0.366 RESID 21 (E): C 176.296 176.296 175.397 0.899 RESID 21 (E): CA 56.965 56.965 57.775 -0.810 RESID 21 (E): CB 29.941 29.941 26.977 2.964 RESID 21 (E): H 8.735 8.735 7.759 0.976 RESID 22 (N): N 119.605 119.605 118.198 1.407 RESID 22 (N): HA 4.735 4.735 4.630 0.105 RESID 22 (N): C 175.406 175.406 174.448 0.958 RESID 22 (N): CA 53.283 53.283 53.255 0.028 RESID 22 (N): CB 38.855 38.855 38.733 0.122 RESID 22 (N): H 8.511 8.511 8.141 0.370 RESID 23 (S): N 116.810 116.810 113.499 3.311 RESID 23 (S): HA 4.411 4.411 4.525 -0.114 RESID 23 (S): C 174.597 174.597 174.190 0.407 RESID 23 (S): CA 58.700 58.700 56.586 2.114 RESID 23 (S): CB 63.811 63.811 64.506 -0.695 RESID 23 (S): H 8.335 8.335 7.471 0.864 RESID 24 (D): N 122.299 122.299 123.685 -1.386 RESID 24 (D): HA 4.574 4.574 4.486 0.088 RESID 24 (D): C 176.498 176.498 176.106 0.392 RESID 24 (D): CA 54.905 54.905 55.578 -0.673 RESID 24 (D): CB 40.902 40.902 40.865 0.037 RESID 24 (D): H 8.456 8.456 8.612 -0.156 RESID 25 (Q): N 120.032 120.032 120.604 -0.572 RESID 25 (Q): HA 4.237 4.237 4.501 -0.264 RESID 25 (Q): C 176.011 176.011 174.476 1.535 RESID 25 (Q): CA 56.173 56.173 54.149 2.024 RESID 25 (Q): CB 29.127 29.127 28.706 0.422 RESID 25 (Q): H 8.188 8.188 7.589 0.599 RESID 26 (A): N 124.260 124.260 130.250 -5.990 RESID 26 (A): HA 4.266 4.266 4.317 -0.051 RESID 26 (A): C 178.001 178.001 176.146 1.855 RESID 26 (A): CA 52.623 52.623 52.390 0.233 RESID 26 (A): CB 18.752 18.752 18.658 0.094 RESID 26 (A): H 8.242 8.242 8.565 -0.323 RESID 27 (R): N 120.165 120.165 123.288 -3.123 RESID 27 (R): HA 4.293 4.293 4.424 -0.131 RESID 27 (R): C 176.263 176.263 173.810 2.453 RESID 27 (R): CA 56.166 56.166 55.633 0.533 RESID 27 (R): CB 30.610 30.610 34.254 -3.644 RESID 27 (R): H 8.206 8.206 7.765 0.441 RESID 28 (D): N 120.786 120.786 123.041 -2.255 RESID 28 (D): HA 4.578 4.578 4.714 -0.136 RESID 28 (D): C 176.867 176.867 176.320 0.547 RESID 28 (D): CA 54.304 54.304 55.128 -0.824 RESID 28 (D): CB 40.980 40.980 41.051 -0.071 RESID 28 (D): H 8.318 8.318 8.377 -0.059 RESID 29 (G): N 109.645 109.645 109.555 0.090 RESID 29 (G): C 174.550 174.550 174.049 0.501 RESID 29 (G): CA 45.371 45.371 44.539 0.832 RESID 29 (G): H 8.381 8.381 8.534 -0.153 RESID 30 (T): N 113.478 113.478 117.423 -3.945 RESID 30 (T): HA 4.279 4.279 4.300 -0.021 RESID 30 (T): C 174.550 174.550 173.930 0.620 RESID 30 (T): CA 62.197 62.197 63.334 -1.137 RESID 30 (T): CB 69.834 69.834 67.774 2.060 RESID 30 (T): H 8.118 8.118 8.229 -0.111 RESID 31 (L): N 125.438 125.438 128.124 -2.686 RESID 31 (L): HA 4.605 4.605 4.745 -0.140 RESID 31 (L): C 175.354 175.354 174.008 1.346 RESID 31 (L): CA 52.903 52.903 52.154 0.750 RESID 31 (L): CB 41.753 41.753 44.948 -3.195 RESID 31 (L): H 8.164 8.164 8.087 0.077 RESID 32 (P): HA 4.355 4.355 2.965 1.390 RESID 32 (P): C 176.448 176.448 175.318 1.130 RESID 32 (P): CA 63.183 63.183 61.158 2.025 RESID 32 (P): CB 31.672 31.672 32.469 -0.797 RESID 33 (Y): N 119.769 119.769 120.587 -0.818 RESID 33 (Y): HA 4.558 4.558 4.292 0.266 RESID 33 (Y): C 175.914 175.914 175.399 0.515 RESID 33 (Y): CA 57.839 57.839 59.857 -2.018 RESID 33 (Y): CB 38.335 38.335 38.764 -0.429 RESID 33 (Y): H 8.099 8.099 8.343 -0.244 RESID 34 (T): N 115.311 115.311 116.930 -1.619 RESID 34 (T): HA 4.258 4.258 4.627 -0.369 RESID 34 (T): C 174.362 174.362 173.912 0.450 RESID 34 (T): CA 61.462 61.462 60.241 1.221 RESID 34 (T): CB 70.050 70.050 71.716 -1.666 RESID 34 (T): H 7.839 7.839 7.713 0.126 RESID 35 (K): N 122.839 122.839 119.974 2.865 RESID 35 (K): HA 4.192 4.192 4.049 0.143 RESID 35 (K): CA 56.453 56.453 57.499 -1.046 RESID 35 (K): CB 32.750 32.750 33.393 -0.643 RESID 35 (K): H 8.205 8.205 8.985 -0.780 RESID 36 (D): HA 4.455 4.455 4.487 -0.032 RESID 36 (D): C 178.037 178.037 176.921 1.116 RESID 36 (D): CA 57.893 57.893 55.271 2.622 RESID 36 (D): CB 42.373 42.373 39.771 2.602 RESID 36 (D): H 7.999 7.999 8.678 -0.679 RESID 37 (R): N 118.703 118.703 119.418 -0.715 RESID 37 (R): HA 3.801 3.801 3.913 -0.112 RESID 37 (R): C 178.008 178.008 177.923 0.085 RESID 37 (R): CA 60.013 60.013 58.823 1.190 RESID 37 (R): CB 30.442 30.442 29.770 0.672 RESID 37 (R): H 8.917 8.917 8.304 0.613 RESID 38 (F): N 117.884 117.884 116.583 1.301 RESID 38 (F): HA 4.103 4.103 4.110 -0.007 RESID 38 (F): C 178.384 178.384 176.090 2.294 RESID 38 (F): CA 61.864 61.864 59.977 1.887 RESID 38 (F): CB 39.203 39.203 38.080 1.123 RESID 38 (F): H 7.572 7.572 7.481 0.091 RESID 39 (Y): N 117.866 117.866 113.589 4.277 RESID 39 (Y): HA 4.490 4.490 4.744 -0.254 RESID 39 (Y): C 179.544 179.544 175.738 3.806 RESID 39 (Y): CA 57.673 57.673 57.156 0.517 RESID 39 (Y): CB 40.834 40.834 37.713 3.121 RESID 39 (Y): H 7.776 7.776 7.800 -0.024 RESID 40 (L): N 119.124 119.124 119.528 -0.404 RESID 40 (L): HA 4.078 4.078 4.151 -0.073 RESID 40 (L): CA 58.104 58.104 54.523 3.581 RESID 40 (L): CB 40.334 40.334 41.511 -1.177 RESID 40 (L): H 8.987 8.987 7.228 1.759 RESID 41 (Q): C 173.826 173.826 174.464 -0.638 RESID 41 (Q): CA 53.329 53.329 55.409 -2.080 RESID 41 (Q): CB 29.121 29.121 27.909 1.212 RESID 42 (P): HA 4.591 4.591 4.379 0.212 RESID 42 (P): C 176.576 176.576 175.609 0.967 RESID 42 (P): CA 63.414 63.414 63.427 -0.013 RESID 42 (P): CB 32.219 32.219 32.158 0.061 RESID 43 (L): N 123.140 123.140 122.856 0.284 RESID 43 (L): HA 4.950 4.950 4.769 0.181 RESID 43 (L): C 174.668 174.668 175.359 -0.691 RESID 43 (L): CA 51.693 51.693 50.787 0.906 RESID 43 (L): CB 44.496 44.496 43.179 1.317 RESID 43 (L): H 8.436 8.436 7.903 0.533 RESID 44 (P): C 175.261 175.261 176.392 -1.131 RESID 44 (P): CA 61.348 61.348 61.597 -0.249 RESID 44 (P): CB 30.811 30.811 31.343 -0.532 RESID 45 (P): HA 3.991 3.991 4.296 -0.305 RESID 45 (P): C 178.342 178.342 178.280 0.062 RESID 45 (P): CA 66.710 66.710 65.403 1.307 RESID 45 (P): CB 32.245 32.245 31.648 0.597 RESID 46 (T): N 113.415 113.415 110.877 2.538 RESID 46 (T): HA 3.987 3.987 4.113 -0.126 RESID 46 (T): C 176.671 176.671 175.734 0.937 RESID 46 (T): CA 66.476 66.476 65.101 1.375 RESID 46 (T): CB 67.881 67.881 68.288 -0.407 RESID 46 (T): H 8.726 8.726 8.121 0.605 RESID 47 (E): N 122.656 122.656 120.005 2.651 RESID 47 (E): HA 4.151 4.151 4.402 -0.251 RESID 47 (E): C 179.288 179.288 178.269 1.019 RESID 47 (E): CA 59.399 59.399 57.551 1.847 RESID 47 (E): CB 30.240 30.240 30.012 0.228 RESID 47 (E): H 7.788 7.788 7.710 0.078 RESID 48 (A): N 125.745 125.745 122.291 3.454 RESID 48 (A): HA 3.988 3.988 4.044 -0.056 RESID 48 (A): C 179.169 179.169 178.358 0.811 RESID 48 (A): CA 55.177 55.177 54.404 0.773 RESID 48 (A): CB 18.095 18.095 18.409 -0.314 RESID 48 (A): H 9.216 9.216 8.596 0.620 RESID 49 (A): N 118.860 118.860 120.887 -2.027 RESID 49 (A): HA 3.861 3.861 3.907 -0.046 RESID 49 (A): C 178.795 178.795 179.555 -0.760 RESID 49 (A): CA 55.351 55.351 55.072 0.279 RESID 49 (A): CB 17.829 17.829 18.351 -0.522 RESID 49 (A): H 7.876 7.876 7.785 0.091 RESID 50 (Q): N 114.588 114.588 117.040 -2.452 RESID 50 (Q): HA 4.083 4.083 3.940 0.143 RESID 50 (Q): C 178.779 178.779 178.715 0.064 RESID 50 (Q): CA 58.164 58.164 59.309 -1.145 RESID 50 (Q): CB 27.727 27.727 28.646 -0.919 RESID 50 (Q): H 7.077 7.077 8.030 -0.953 RESID 51 (R): N 122.658 122.658 119.646 3.012 RESID 51 (R): HA 4.130 4.130 4.290 -0.160 RESID 51 (R): C 178.701 178.701 178.965 -0.264 RESID 51 (R): CA 60.411 60.411 59.458 0.953 RESID 51 (R): CB 29.239 29.239 29.871 -0.632 RESID 51 (R): H 8.050 8.050 7.489 0.561 RESID 52 (A): N 122.617 122.617 122.690 -0.073 RESID 52 (A): HA 4.198 4.198 4.170 0.028 RESID 52 (A): C 179.455 179.455 179.497 -0.042 RESID 52 (A): CA 54.248 54.248 55.208 -0.960 RESID 52 (A): CB 17.359 17.359 18.076 -0.717 RESID 52 (A): H 8.776 8.776 8.352 0.424 RESID 53 (K): N 115.660 115.660 118.483 -2.823 RESID 53 (K): HA 3.809 3.809 3.981 -0.172 RESID 53 (K): C 179.741 179.741 178.980 0.761 RESID 53 (K): CA 60.418 60.418 59.833 0.585 RESID 53 (K): CB 32.119 32.119 32.420 -0.301 RESID 53 (K): H 7.559 7.559 7.967 -0.408 RESID 54 (V): N 121.965 121.965 119.458 2.507 RESID 54 (V): HA 3.742 3.742 3.803 -0.061 RESID 54 (V): C 179.383 179.383 178.238 1.145 RESID 54 (V): CA 66.732 66.732 65.797 0.935 RESID 54 (V): CB 31.122 31.122 31.259 -0.137 RESID 54 (V): H 7.532 7.532 8.089 -0.557 RESID 55 (S): N 118.423 118.423 115.851 2.572 RESID 55 (S): HA 4.189 4.189 4.091 0.098 RESID 55 (S): C 176.311 176.311 176.467 -0.156 RESID 55 (S): CA 62.031 62.031 61.870 0.161 RESID 55 (S): CB 62.481 62.481 62.861 -0.380 RESID 55 (S): H 8.796 8.796 8.465 0.331 RESID 56 (A): N 121.540 121.540 123.130 -1.590 RESID 56 (A): HA 3.988 3.988 4.250 -0.262 RESID 56 (A): C 178.860 178.860 179.801 -0.941 RESID 56 (A): CA 55.387 55.387 54.562 0.825 RESID 56 (A): CB 17.976 17.976 18.380 -0.404 RESID 56 (A): H 8.946 8.946 7.959 0.987 RESID 57 (S): N 113.374 113.374 114.848 -1.474 RESID 57 (S): HA 4.383 4.383 4.193 0.190 RESID 57 (S): C 177.322 177.322 177.055 0.267 RESID 57 (S): CA 62.036 62.036 61.251 0.785 RESID 57 (S): CB 62.812 62.812 62.965 -0.153 RESID 57 (S): H 7.914 7.914 7.792 0.122 RESID 58 (E): N 121.798 121.798 121.699 0.099 RESID 58 (E): HA 4.157 4.157 4.155 0.002 RESID 58 (E): C 180.669 180.669 178.585 2.084 RESID 58 (E): CA 59.268 59.268 58.985 0.283 RESID 58 (E): CB 32.639 32.639 29.180 3.459 RESID 58 (E): H 8.141 8.141 7.697 0.444 RESID 59 (I): N 122.257 122.257 119.215 3.042 RESID 59 (I): HA 3.788 3.788 3.897 -0.109 RESID 59 (I): C 177.566 177.566 177.852 -0.286 RESID 59 (I): CA 65.564 65.564 63.900 1.664 RESID 59 (I): CB 36.539 36.539 37.888 -1.349 RESID 59 (I): H 8.048 8.048 7.534 0.514 RESID 60 (L): N 117.387 117.387 120.190 -2.803 RESID 60 (L): HA 4.182 4.182 4.141 0.041 RESID 60 (L): C 180.571 180.571 177.780 2.791 RESID 60 (L): CA 57.879 57.879 57.531 0.348 RESID 60 (L): CB 40.654 40.654 41.535 -0.881 RESID 60 (L): H 7.680 7.680 7.814 -0.134 RESID 61 (N): N 115.815 115.815 116.344 -0.529 RESID 61 (N): HA 4.878 4.878 4.738 0.140 RESID 61 (N): C 176.499 176.499 176.641 -0.142 RESID 61 (N): CA 54.041 54.041 53.322 0.719 RESID 61 (N): CB 38.248 38.248 38.524 -0.276 RESID 61 (N): H 7.649 7.649 7.778 -0.129 RESID 62 (V): N 113.212 113.212 121.350 -8.138 RESID 62 (V): HA 4.478 4.478 3.761 0.717 RESID 62 (V): C 177.001 177.001 176.743 0.258 RESID 62 (V): CA 63.379 63.379 64.439 -1.060 RESID 62 (V): CB 31.839 31.839 31.616 0.224 RESID 62 (V): H 8.077 8.077 7.697 0.380 RESID 63 (K): N 122.802 122.802 119.910 2.892 RESID 63 (K): HA 3.284 3.284 3.746 -0.462 RESID 63 (K): C 177.215 177.215 178.657 -1.442 RESID 63 (K): CA 58.637 58.637 58.535 0.103 RESID 63 (K): CB 31.376 31.376 31.235 0.141 RESID 63 (K): H 7.065 7.065 7.941 -0.876 RESID 64 (Q): N 115.109 115.109 118.276 -3.167 RESID 64 (Q): HA 4.067 4.067 3.908 0.159 RESID 64 (Q): C 177.275 177.275 178.074 -0.799 RESID 64 (Q): CA 58.142 58.142 58.328 -0.186 RESID 64 (Q): CB 27.096 27.096 27.764 -0.668 RESID 64 (Q): H 7.633 7.633 7.700 -0.067 RESID 65 (F): N 117.172 117.172 117.661 -0.489 RESID 65 (F): HA 4.327 4.327 4.170 0.157 RESID 65 (F): C 177.929 177.929 177.728 0.201 RESID 65 (F): CA 58.959 58.959 61.229 -2.270 RESID 65 (F): CB 39.117 39.117 37.994 1.123 RESID 65 (F): H 7.171 7.171 7.534 -0.363 RESID 66 (I): N 120.163 120.163 119.688 0.475 RESID 66 (I): HA 3.263 3.263 3.683 -0.420 RESID 66 (I): C 174.811 174.811 178.775 -3.964 RESID 66 (I): CA 65.540 65.540 63.555 1.985 RESID 66 (I): CB 37.624 37.624 36.539 1.085 RESID 66 (I): H 7.381 7.381 7.881 -0.500 RESID 67 (D): N 112.431 112.431 121.023 -8.592 RESID 67 (D): HA 4.223 4.223 4.401 -0.178 RESID 67 (D): C 177.672 177.672 178.101 -0.429 RESID 67 (D): CA 57.242 57.242 56.722 0.520 RESID 67 (D): CB 39.807 39.807 40.429 -0.622 RESID 67 (D): H 7.014 7.014 7.644 -0.630 RESID 68 (R): N 113.824 113.824 116.801 -2.977 RESID 68 (R): HA 4.257 4.257 4.195 0.062 RESID 68 (R): C 174.692 174.692 175.511 -0.819 RESID 68 (R): CA 55.374 55.374 56.047 -0.673 RESID 68 (R): CB 31.191 31.191 30.550 0.641 RESID 68 (R): H 6.901 6.901 7.612 -0.711 RESID 69 (K): N 118.878 118.878 115.064 3.814 RESID 69 (K): HA 4.238 4.238 2.728 1.510 RESID 69 (K): C 174.137 174.137 175.154 -1.017 RESID 69 (K): CA 56.617 56.617 56.498 0.119 RESID 69 (K): CB 28.499 28.499 29.160 -0.661 RESID 69 (K): H 7.576 7.576 7.381 0.195 RESID 70 (A): N 122.931 122.931 121.132 1.799 RESID 70 (A): HA 4.576 4.576 4.244 0.332 RESID 70 (A): C 177.429 177.429 177.321 0.108 RESID 70 (A): CA 48.979 48.979 50.585 -1.606 RESID 70 (A): CB 17.116 17.116 16.963 0.152 RESID 70 (A): H 8.021 8.021 8.069 -0.048 RESID 71 (W): N 119.538 119.538 122.464 -2.926 RESID 71 (W): HA 4.464 4.464 4.304 0.160 RESID 71 (W): C 175.088 175.088 176.304 -1.216 RESID 71 (W): CA 61.247 61.247 60.703 0.544 RESID 71 (W): CB 27.683 27.683 27.321 0.362 RESID 71 (W): H 7.039 7.039 7.152 -0.113 RESID 72 (P): C 179.767 179.767 177.451 2.316 RESID 72 (P): CA 65.943 65.943 64.752 1.190 RESID 72 (P): CB 29.987 29.987 31.018 -1.031 RESID 74 (L): HA 3.888 3.888 3.541 0.347 RESID 74 (L): CA 53.960 53.960 58.105 -4.145 RESID 74 (L): CB 42.570 42.570 41.391 1.179 RESID 74 (L): H 7.243 7.243 8.083 -0.840 RESID 75 (Q): N 112.641 112.641 115.271 -2.630 RESID 75 (Q): HA 3.960 3.960 4.077 -0.117 RESID 75 (Q): C 177.566 177.566 177.493 0.073 RESID 75 (Q): CA 62.216 62.216 58.107 4.109 RESID 75 (Q): H 7.778 7.778 7.810 -0.032 RESID 76 (N): N 122.906 122.906 118.323 4.583 RESID 76 (N): HA 4.476 4.476 4.548 -0.072 RESID 76 (N): C 179.848 179.848 177.003 2.845 RESID 76 (N): CA 58.720 58.720 55.354 3.366 RESID 76 (N): CB 36.814 36.814 38.985 -2.171 RESID 76 (N): H 7.840 7.840 7.204 0.636 RESID 77 (D): N 122.220 122.220 121.137 1.083 RESID 77 (D): HA 4.456 4.456 4.420 0.036 RESID 77 (D): C 178.326 178.326 178.412 -0.086 RESID 77 (D): CA 58.238 58.238 57.249 0.989 RESID 77 (D): CB 41.976 41.976 40.894 1.082 RESID 77 (D): H 8.751 8.751 8.004 0.747 RESID 78 (L): N 117.943 117.943 119.893 -1.950 RESID 78 (L): HA 4.011 4.011 4.073 -0.062 RESID 78 (L): C 178.037 178.037 178.547 -0.510 RESID 78 (L): CA 58.337 58.337 58.840 -0.503 RESID 78 (L): CB 43.220 43.220 41.852 1.368 RESID 78 (L): H 8.679 8.679 8.001 0.678 RESID 79 (R): N 115.864 115.864 118.575 -2.711 RESID 79 (R): HA 3.986 3.986 4.028 -0.042 RESID 79 (R): C 179.640 179.640 178.941 0.699 RESID 79 (R): CA 59.449 59.449 59.416 0.033 RESID 79 (R): CB 30.038 30.038 30.044 -0.006 RESID 79 (R): H 8.019 8.019 7.809 0.210 RESID 80 (L): N 120.372 120.372 121.061 -0.689 RESID 80 (L): HA 3.921 3.921 3.960 -0.039 RESID 80 (L): C 178.661 178.661 178.942 -0.281 RESID 80 (L): CA 57.886 57.886 58.396 -0.510 RESID 80 (L): CB 42.408 42.408 41.795 0.613 RESID 80 (L): H 7.417 7.417 8.351 -0.934 RESID 81 (R): N 114.977 114.977 118.040 -3.063 RESID 81 (R): HA 3.915 3.915 4.275 -0.360 RESID 81 (R): C 179.411 179.411 178.991 0.420 RESID 81 (R): CA 57.912 57.912 59.773 -1.861 RESID 81 (R): CB 29.374 29.374 30.104 -0.730 RESID 81 (R): H 8.397 8.397 8.378 0.019 RESID 82 (A): N 119.805 119.805 122.542 -2.737 RESID 82 (A): HA 4.181 4.181 4.106 0.075 RESID 82 (A): C 179.414 179.414 179.934 -0.520 RESID 82 (A): CA 55.488 55.488 55.176 0.312 RESID 82 (A): CB 18.698 18.698 17.889 0.809 RESID 82 (A): H 9.140 9.140 8.286 0.854 RESID 83 (S): N 114.702 114.702 116.058 -1.356 RESID 83 (S): HA 4.253 4.253 4.323 -0.070 RESID 83 (S): C 179.787 179.787 176.813 2.974 RESID 83 (S): CA 61.927 61.927 62.432 -0.506 RESID 83 (S): CB 62.704 62.704 63.045 -0.341 RESID 83 (S): H 7.751 7.751 8.131 -0.380 RESID 84 (Y): N 113.337 113.337 121.390 -8.053 RESID 84 (Y): HA 3.286 3.286 4.516 -1.230 RESID 84 (Y): C 175.253 175.253 177.970 -2.717 RESID 84 (Y): CA 59.142 59.142 61.546 -2.404 RESID 84 (Y): CB 42.023 42.023 38.275 3.748 RESID 84 (Y): H 7.045 7.045 8.018 -0.973 RESID 85 (L): N 121.592 121.592 121.425 0.167 RESID 85 (L): HA 3.793 3.793 4.096 -0.303 RESID 85 (L): C 177.337 177.337 178.694 -1.357 RESID 85 (L): CA 59.137 59.137 58.206 0.931 RESID 85 (L): CB 41.724 41.724 41.890 -0.166 RESID 85 (L): H 7.817 7.817 8.638 -0.821 RESID 86 (R): N 115.275 115.275 119.783 -4.508 RESID 86 (R): HA 3.836 3.836 3.951 -0.115 RESID 86 (R): C 178.060 178.060 178.549 -0.489 RESID 86 (R): CA 60.211 60.211 59.190 1.022 RESID 86 (R): CB 30.005 30.005 29.769 0.236 RESID 86 (R): H 8.091 8.091 8.667 -0.576 RESID 87 (Y): N 115.945 115.945 119.484 -3.539 RESID 87 (Y): HA 4.340 4.340 4.265 0.075 RESID 87 (Y): C 177.599 177.599 177.361 0.238 RESID 87 (Y): CA 56.443 56.443 60.774 -4.331 RESID 87 (Y): CB 38.864 38.864 38.493 0.371 RESID 87 (Y): H 8.164 8.164 8.047 0.117 RESID 88 (D): N 120.649 120.649 120.013 0.636 RESID 88 (D): HA 4.440 4.440 3.727 0.713 RESID 88 (D): C 178.265 178.265 178.317 -0.052 RESID 88 (D): CA 57.924 57.924 56.660 1.264 RESID 88 (D): CB 42.144 42.144 41.190 0.954 RESID 88 (D): H 8.021 8.021 8.235 -0.214 RESID 89 (L): N 118.115 118.115 120.902 -2.787 RESID 89 (L): HA 4.003 4.003 4.047 -0.044 RESID 89 (L): C 178.075 178.075 178.122 -0.047 RESID 89 (L): CA 58.794 58.794 57.135 1.659 RESID 89 (L): CB 42.181 42.181 41.675 0.506 RESID 89 (L): H 8.665 8.665 8.476 0.189 RESID 90 (K): N 115.802 115.802 118.801 -2.999 RESID 90 (K): HA 3.980 3.980 3.936 0.044 RESID 90 (K): C 179.669 179.669 178.670 0.999 RESID 90 (K): CA 60.118 60.118 59.344 0.774 RESID 90 (K): CB 31.763 31.763 31.963 -0.200 RESID 90 (K): H 8.002 8.002 7.710 0.292 RESID 91 (T): N 117.273 117.273 115.489 1.784 RESID 91 (T): HA 3.838 3.838 4.158 -0.320 RESID 91 (T): C 179.536 179.536 176.615 2.921 RESID 91 (T): CA 66.719 66.719 66.103 0.616 RESID 91 (T): CB 68.426 68.426 68.991 -0.565 RESID 91 (T): H 7.365 7.365 7.622 -0.257 RESID 92 (V): N 118.866 118.866 122.921 -4.055 RESID 92 (V): HA 3.419 3.419 3.884 -0.465 RESID 92 (V): C 178.807 178.807 178.349 0.458 RESID 92 (V): CA 67.210 67.210 66.467 0.743 RESID 92 (V): CB 32.308 32.308 31.457 0.851 RESID 92 (V): H 7.964 7.964 7.760 0.204 RESID 93 (I): N 118.869 118.869 115.431 3.438 RESID 93 (I): HA 3.378 3.378 3.732 -0.354 RESID 93 (I): C 178.037 178.037 176.811 1.226 RESID 93 (I): CA 66.531 66.531 64.228 2.303 RESID 93 (I): CB 38.361 38.361 36.988 1.373 RESID 93 (I): H 8.976 8.976 8.288 0.688 RESID 94 (S): N 112.225 112.225 116.313 -4.088 RESID 94 (S): HA 4.195 4.195 4.319 -0.124 RESID 94 (S): C 174.264 174.264 175.399 -1.135 RESID 94 (S): CA 61.516 61.516 60.229 1.287 RESID 94 (S): CB 62.949 62.949 62.898 0.051 RESID 94 (S): H 7.757 7.757 7.814 -0.057 RESID 95 (A): N 121.015 121.015 123.934 -2.919 RESID 95 (A): HA 4.556 4.556 4.166 0.390 RESID 95 (A): C 177.789 177.789 177.499 0.290 RESID 95 (A): CA 51.612 51.612 54.093 -2.481 RESID 95 (A): CB 19.864 19.864 19.392 0.471 RESID 95 (A): H 7.159 7.159 7.715 -0.556 RESID 96 (K): N 120.570 120.570 117.463 3.107 RESID 96 (K): HA 3.883 3.883 4.714 -0.831 RESID 96 (K): C 174.077 174.077 174.002 0.075 RESID 96 (K): CA 53.400 53.400 52.629 0.771 RESID 96 (K): CB 32.224 32.224 33.096 -0.872 RESID 96 (K): H 7.439 7.439 7.546 -0.107 RESID 97 (P): HA 4.548 4.548 4.497 0.051 RESID 97 (P): C 177.275 177.275 176.279 0.996 RESID 97 (P): CA 62.529 62.529 63.472 -0.943 RESID 97 (P): CB 32.498 32.498 32.464 0.034 RESID 98 (K): N 120.567 120.567 119.315 1.252 RESID 98 (K): HA 3.842 3.842 4.294 -0.452 RESID 98 (K): C 178.098 178.098 178.012 0.086 RESID 98 (K): CA 60.907 60.907 56.911 3.996 RESID 98 (K): CB 32.911 32.911 33.152 -0.241 RESID 98 (K): H 8.627 8.627 7.526 1.101 RESID 99 (D): N 117.836 117.836 119.330 -1.494 RESID 99 (D): HA 4.491 4.491 4.422 0.069 RESID 99 (D): C 178.051 178.051 178.087 -0.036 RESID 99 (D): CA 57.211 57.211 57.206 0.005 RESID 99 (D): CB 39.740 39.740 40.435 -0.695 RESID 99 (D): H 8.946 8.946 8.584 0.362 RESID 100 (E): N 120.622 120.622 119.170 1.452 RESID 100 (E): HA 4.331 4.331 4.039 0.292 RESID 100 (E): C 178.194 178.194 178.668 -0.474 RESID 100 (E): CA 57.991 57.991 59.703 -1.712 RESID 100 (E): CB 31.097 31.097 29.277 1.820 RESID 100 (E): H 7.844 7.844 8.871 -1.027 RESID 101 (K): N 120.722 120.722 119.878 0.844 RESID 101 (K): HA 3.845 3.845 3.947 -0.102 RESID 101 (K): C 178.250 178.250 178.350 -0.100 RESID 101 (K): CA 60.617 60.617 59.523 1.095 RESID 101 (K): CB 32.857 32.857 32.128 0.729 RESID 101 (K): H 8.340 8.340 7.596 0.744 RESID 102 (K): N 117.984 117.984 120.504 -2.520 RESID 102 (K): HA 4.118 4.118 4.027 0.091 RESID 102 (K): C 179.027 179.027 178.913 0.114 RESID 102 (K): CA 59.678 59.678 59.467 0.212 RESID 102 (K): CB 32.471 32.471 31.817 0.654 RESID 102 (K): H 7.837 7.837 7.751 0.086 RESID 103 (S): N 113.241 113.241 115.355 -2.114 RESID 103 (S): HA 4.307 4.307 4.527 -0.220 RESID 103 (S): C 177.670 177.670 177.135 0.535 RESID 103 (S): CA 61.695 61.695 61.243 0.452 RESID 103 (S): CB 62.531 62.531 62.820 -0.289 RESID 103 (S): H 7.995 7.995 8.329 -0.334 RESID 104 (L): N 121.281 121.281 122.214 -0.933 RESID 104 (L): HA 4.242 4.242 3.953 0.289 RESID 104 (L): C 179.883 179.883 179.038 0.845 RESID 104 (L): CA 57.958 57.958 58.114 -0.156 RESID 104 (L): CB 41.934 41.934 41.801 0.133 RESID 104 (L): H 8.066 8.066 8.494 -0.428 RESID 105 (Q): N 122.396 122.396 118.839 3.557 RESID 105 (Q): HA 4.069 4.069 3.975 0.094 RESID 105 (Q): C 178.833 178.833 178.554 0.279 RESID 105 (Q): CA 59.586 59.586 59.245 0.341 RESID 105 (Q): CB 28.160 28.160 28.811 -0.651 RESID 105 (Q): H 8.965 8.965 8.486 0.479 RESID 106 (E): N 120.590 120.590 120.092 0.498 RESID 106 (E): HA 4.138 4.138 4.116 0.022 RESID 106 (E): C 179.631 179.631 178.980 0.651 RESID 106 (E): CA 59.582 59.582 59.176 0.406 RESID 106 (E): CB 29.476 29.476 29.240 0.236 RESID 106 (E): H 8.199 8.199 8.235 -0.036 RESID 107 (L): N 119.888 119.888 120.810 -0.922 RESID 107 (L): HA 4.150 4.150 4.154 -0.004 RESID 107 (L): C 179.661 179.661 179.245 0.416 RESID 107 (L): CA 57.706 57.706 57.752 -0.046 RESID 107 (L): CB 42.464 42.464 41.841 0.623 RESID 107 (L): H 7.953 7.953 7.949 0.004 RESID 108 (T): N 115.260 115.260 115.846 -0.586 RESID 108 (T): HA 4.299 4.299 4.021 0.278 RESID 108 (T): C 176.166 176.166 177.071 -0.905 RESID 108 (T): CA 67.673 67.673 67.319 0.354 RESID 108 (T): CB 67.465 67.465 68.453 -0.988 RESID 108 (T): H 8.645 8.645 8.468 0.177 RESID 109 (S): N 118.325 118.325 116.747 1.578 RESID 109 (S): HA 4.151 4.151 4.284 -0.133 RESID 109 (S): C 177.444 177.444 176.140 1.304 RESID 109 (S): CA 61.720 61.720 61.396 0.324 RESID 109 (S): CB 62.277 62.277 63.150 -0.873 RESID 109 (S): H 8.285 8.285 7.948 0.337 RESID 110 (K): N 122.423 122.423 122.564 -0.141 RESID 110 (K): HA 4.128 4.128 4.073 0.055 RESID 110 (K): C 178.884 178.884 178.945 -0.061 RESID 110 (K): CA 59.819 59.819 59.445 0.374 RESID 110 (K): CB 32.401 32.401 32.452 -0.051 RESID 110 (K): H 7.582 7.582 7.827 -0.245 RESID 111 (L): N 120.270 120.270 119.810 0.460 RESID 111 (L): HA 4.086 4.086 4.153 -0.067 RESID 111 (L): C 177.917 177.917 178.588 -0.671 RESID 111 (L): CA 57.832 57.832 57.975 -0.143 RESID 111 (L): CB 41.085 41.085 42.281 -1.196 RESID 111 (L): H 7.947 7.947 8.579 -0.632 RESID 112 (F): N 116.713 116.713 116.553 0.160 RESID 112 (F): HA 4.296 4.296 4.326 -0.030 RESID 112 (F): C 177.965 177.965 177.947 0.018 RESID 112 (F): CA 62.640 62.640 60.791 1.849 RESID 112 (F): CB 37.213 37.213 38.323 -1.110 RESID 112 (F): H 8.697 8.697 8.039 0.658 RESID 113 (S): N 116.862 116.862 116.024 0.838 RESID 113 (S): HA 4.470 4.470 4.154 0.316 RESID 113 (S): C 176.759 176.759 176.876 -0.117 RESID 113 (S): CA 62.121 62.121 62.246 -0.125 RESID 113 (S): CB 62.139 62.139 62.640 -0.501 RESID 113 (S): H 8.110 8.110 7.860 0.250 RESID 114 (S): N 119.109 119.109 118.275 0.834 RESID 114 (S): HA 4.295 4.295 4.266 0.029 RESID 114 (S): C 176.318 176.318 176.954 -0.636 RESID 114 (S): CA 62.939 62.939 61.211 1.728 RESID 114 (S): CB 63.178 63.178 62.509 0.669 RESID 114 (S): H 8.165 8.165 7.620 0.545 RESID 115 (I): N 123.838 123.838 122.412 1.426 RESID 115 (I): HA 3.641 3.641 3.753 -0.112 RESID 115 (I): C 179.528 179.528 177.780 1.748 RESID 115 (I): CA 66.148 66.148 64.459 1.690 RESID 115 (I): CB 37.727 37.727 36.656 1.071 RESID 115 (I): H 8.135 8.135 7.652 0.483 RESID 116 (D): N 120.581 120.581 120.316 0.265 RESID 116 (D): HA 4.439 4.439 4.412 0.027 RESID 116 (D): C 179.669 179.669 178.762 0.907 RESID 116 (D): CA 57.699 57.699 57.911 -0.212 RESID 116 (D): CB 39.584 39.584 40.840 -1.256 RESID 116 (D): H 8.131 8.131 8.180 -0.049 RESID 117 (N): N 119.439 119.439 119.178 0.261 RESID 117 (N): HA 4.320 4.320 4.259 0.061 RESID 117 (N): C 177.334 177.334 177.378 -0.044 RESID 117 (N): CA 55.653 55.653 55.925 -0.272 RESID 117 (N): CB 36.116 36.116 38.111 -1.995 RESID 117 (N): H 7.953 7.953 8.102 -0.149 RESID 118 (L): N 125.510 125.510 121.945 3.565 RESID 118 (L): HA 4.244 4.244 4.107 0.137 RESID 118 (L): C 176.811 176.811 177.638 -0.827 RESID 118 (L): CA 57.769 57.769 58.112 -0.343 RESID 118 (L): CB 40.877 40.877 42.096 -1.219 RESID 118 (L): H 8.352 8.352 8.249 0.103 RESID 119 (D): N 120.222 120.222 120.087 0.135 RESID 119 (D): HA 4.125 4.125 4.228 -0.103 RESID 119 (D): C 178.310 178.310 178.239 0.071 RESID 119 (D): CA 57.940 57.940 58.049 -0.109 RESID 119 (D): CB 41.848 41.848 40.968 0.880 RESID 119 (D): H 8.579 8.579 8.155 0.424 RESID 120 (H): N 117.587 117.587 119.010 -1.423 RESID 120 (H): HA 4.115 4.115 4.193 -0.078 RESID 120 (H): C 176.573 176.573 177.585 -1.012 RESID 120 (H): CA 60.844 60.844 59.936 0.908 RESID 120 (H): CB 29.010 29.010 29.716 -0.706 RESID 120 (H): H 8.170 8.170 8.144 0.026 RESID 121 (A): N 121.398 121.398 121.583 -0.185 RESID 121 (A): HA 3.994 3.994 4.112 -0.118 RESID 121 (A): C 178.239 178.239 179.009 -0.770 RESID 121 (A): CA 54.800 54.800 55.133 -0.333 RESID 121 (A): CB 17.844 17.844 18.282 -0.438 RESID 121 (A): H 8.168 8.168 8.355 -0.187 RESID 122 (A): N 117.609 117.609 121.341 -3.732 RESID 122 (A): HA 3.871 3.871 4.280 -0.409 RESID 122 (A): C 179.738 179.738 180.309 -0.571 RESID 122 (A): CA 54.459 54.459 55.137 -0.678 RESID 122 (A): CB 19.320 19.320 18.511 0.809 RESID 122 (A): H 7.822 7.822 8.319 -0.497 RESID 123 (K): N 122.148 122.148 119.403 2.745 RESID 123 (K): HA 3.811 3.811 4.063 -0.252 RESID 123 (K): C 178.828 178.828 178.095 0.733 RESID 123 (K): CA 59.565 59.565 58.820 0.745 RESID 123 (K): CB 32.068 32.068 32.601 -0.533 RESID 123 (K): H 8.062 8.062 8.184 -0.122 RESID 124 (I): N 108.686 108.686 118.083 -9.397 RESID 124 (I): HA 4.128 4.128 3.941 0.187 RESID 124 (I): C 174.838 174.838 174.608 0.230 RESID 124 (I): CA 61.063 61.063 60.628 0.435 RESID 124 (I): CB 37.200 37.200 38.209 -1.009 RESID 124 (I): H 7.457 7.457 7.635 -0.178 RESID 125 (K): N 120.011 120.011 116.574 3.437 RESID 125 (K): HA 4.294 4.294 2.346 1.948 RESID 125 (K): C 174.814 174.814 174.963 -0.149 RESID 125 (K): CA 55.940 55.940 56.959 -1.019 RESID 125 (K): CB 28.903 28.903 28.361 0.542 RESID 125 (K): H 7.121 7.121 7.246 -0.125 RESID 126 (S): N 111.274 111.274 115.324 -4.050 RESID 126 (S): HA 5.103 5.103 4.723 0.380 RESID 126 (S): C 173.482 173.482 173.798 -0.316 RESID 126 (S): CA 53.133 53.133 55.653 -2.520 RESID 126 (S): CB 63.518 63.518 64.025 -0.507 RESID 126 (S): H 7.274 7.274 7.723 -0.449 RESID 127 (P): HA 4.480 4.480 4.434 0.046 RESID 127 (P): C 179.083 179.083 178.848 0.235 RESID 127 (P): CA 65.872 65.872 65.681 0.191 RESID 127 (P): CB 32.537 32.537 32.184 0.353 RESID 128 (T): N 109.654 109.654 113.811 -4.157 RESID 128 (T): HA 4.145 4.145 4.239 -0.094 RESID 128 (T): C 178.503 178.503 176.545 1.958 RESID 128 (T): CA 65.146 65.146 66.552 -1.405 RESID 128 (T): CB 67.844 67.844 68.234 -0.390 RESID 128 (T): H 7.833 7.833 8.637 -0.804 RESID 129 (E): N 122.672 122.672 121.513 1.159 RESID 129 (E): HA 4.096 4.096 4.024 0.072 RESID 129 (E): C 178.122 178.122 178.386 -0.264 RESID 129 (E): CA 58.732 58.732 59.138 -0.406 RESID 129 (E): CB 30.403 30.403 28.653 1.750 RESID 129 (E): H 8.077 8.077 8.276 -0.199 RESID 130 (A): N 122.154 122.154 122.874 -0.720 RESID 130 (A): HA 4.060 4.060 4.301 -0.241 RESID 130 (A): C 179.145 179.145 179.847 -0.702 RESID 130 (A): CA 55.514 55.514 55.405 0.109 RESID 130 (A): CB 18.188 18.188 18.420 -0.232 RESID 130 (A): H 8.733 8.733 8.193 0.540 RESID 131 (E): N 117.714 117.714 118.760 -1.046 RESID 131 (E): HA 4.073 4.073 4.101 -0.028 RESID 131 (E): C 179.714 179.714 179.288 0.426 RESID 131 (E): CA 60.181 60.181 59.709 0.472 RESID 131 (E): CB 29.454 29.454 29.559 -0.105 RESID 131 (E): H 8.348 8.348 8.542 -0.194 RESID 132 (K): N 120.922 120.922 120.518 0.404 RESID 132 (K): HA 4.042 4.042 4.023 0.019 RESID 132 (K): C 180.047 180.047 179.407 0.640 RESID 132 (K): CA 59.034 59.034 59.596 -0.562 RESID 132 (K): CB 32.176 32.176 32.346 -0.170 RESID 132 (K): H 7.595 7.595 7.779 -0.184 RESID 133 (Y): N 116.687 116.687 119.113 -2.426 RESID 133 (Y): HA 4.475 4.475 4.546 -0.071 RESID 133 (Y): C 179.167 179.167 178.763 0.404 RESID 133 (Y): CA 62.581 62.581 59.613 2.968 RESID 133 (Y): CB 36.957 36.957 37.808 -0.851 RESID 133 (Y): H 8.568 8.568 8.089 0.479 RESID 134 (Y): N 126.966 126.966 122.002 4.964 RESID 134 (Y): HA 4.180 4.180 4.291 -0.111 RESID 134 (Y): C 176.382 176.382 177.631 -1.249 RESID 134 (Y): CA 63.329 63.329 60.942 2.387 RESID 134 (Y): CB 38.054 38.054 38.171 -0.117 RESID 134 (Y): H 9.591 9.591 8.767 0.824 RESID 135 (G): N 106.437 106.437 106.416 0.021 RESID 135 (G): C 177.239 177.239 176.038 1.201 RESID 135 (G): CA 47.426 47.426 46.967 0.459 RESID 135 (G): H 8.182 8.182 8.511 -0.329 RESID 136 (Q): N 119.338 119.338 120.949 -1.611 RESID 136 (Q): HA 4.150 4.150 4.033 0.117 RESID 136 (Q): C 177.682 177.682 178.855 -1.173 RESID 136 (Q): CA 59.093 59.093 59.044 0.049 RESID 136 (Q): CB 28.789 28.789 28.758 0.031 RESID 136 (Q): H 7.615 7.615 8.043 -0.428 RESID 137 (T): N 118.566 118.566 117.662 0.904 RESID 137 (T): HA 4.131 4.131 4.026 0.105 RESID 137 (T): C 177.307 177.307 176.409 0.898 RESID 137 (T): CA 68.317 68.317 66.996 1.321 RESID 137 (T): CB 67.191 67.191 68.483 -1.292 RESID 137 (T): H 8.053 8.053 8.152 -0.099 RESID 138 (V): N 121.457 121.457 121.864 -0.407 RESID 138 (V): HA 3.191 3.191 3.473 -0.282 RESID 138 (V): C 177.718 177.718 177.610 0.108 RESID 138 (V): CA 67.231 67.231 67.009 0.222 RESID 138 (V): CB 31.430 31.430 30.681 0.749 RESID 138 (V): H 8.324 8.324 8.387 -0.063 RESID 139 (S): N 113.316 113.316 114.654 -1.338 RESID 139 (S): HA 4.189 4.189 4.088 0.101 RESID 139 (S): C 177.385 177.385 176.959 0.426 RESID 139 (S): CA 61.748 61.748 61.947 -0.199 RESID 139 (S): CB 62.475 62.475 62.630 -0.155 RESID 139 (S): H 7.481 7.481 7.994 -0.513 RESID 140 (N): N 119.386 119.386 120.421 -1.035 RESID 140 (N): HA 4.546 4.546 4.522 0.024 RESID 140 (N): C 178.003 178.003 178.019 -0.016 RESID 140 (N): CA 55.941 55.941 56.636 -0.695 RESID 140 (N): CB 38.909 38.909 38.614 0.295 RESID 140 (N): H 8.467 8.467 8.153 0.314 RESID 141 (I): N 123.371 123.371 121.282 2.089 RESID 141 (I): HA 3.549 3.549 3.703 -0.154 RESID 141 (I): C 177.242 177.242 177.769 -0.527 RESID 141 (I): CA 65.195 65.195 64.668 0.527 RESID 141 (I): CB 36.316 36.316 36.840 -0.524 RESID 141 (I): H 9.189 9.189 8.668 0.521 RESID 142 (N): N 119.151 119.151 118.783 0.368 RESID 142 (N): HA 4.445 4.445 4.333 0.112 RESID 142 (N): C 178.762 178.762 177.662 1.100 RESID 142 (N): CA 56.454 56.454 57.078 -0.624 RESID 142 (N): CB 37.264 37.264 38.569 -1.304 RESID 142 (N): H 8.288 8.288 8.402 -0.114 RESID 143 (E): N 119.853 119.853 120.289 -0.436 RESID 143 (E): HA 4.145 4.145 4.040 0.105 RESID 143 (E): C 179.037 179.037 179.311 -0.274 RESID 143 (E): CA 59.643 59.643 59.359 0.284 RESID 143 (E): CB 29.635 29.635 29.746 -0.111 RESID 143 (E): H 7.800 7.800 8.104 -0.304 RESID 144 (V): N 119.901 119.901 119.518 0.383 RESID 144 (V): HA 3.491 3.491 3.798 -0.307 RESID 144 (V): C 177.908 177.908 178.383 -0.475 RESID 144 (V): CA 66.941 66.941 65.881 1.060 RESID 144 (V): CB 31.571 31.571 31.399 0.172 RESID 144 (V): H 7.919 7.919 7.758 0.161 RESID 145 (L): N 118.426 118.426 120.516 -2.090 RESID 145 (L): HA 3.916 3.916 4.041 -0.125 RESID 145 (L): C 180.097 180.097 179.464 0.633 RESID 145 (L): CA 58.156 58.156 57.542 0.614 RESID 145 (L): CB 40.967 40.967 41.132 -0.165 RESID 145 (L): H 8.982 8.982 8.125 0.857 RESID 146 (A): N 119.677 119.677 121.771 -2.094 RESID 146 (A): HA 4.194 4.194 4.065 0.129 RESID 146 (A): C 179.476 179.476 179.798 -0.322 RESID 146 (A): CA 54.735 54.735 54.979 -0.244 RESID 146 (A): CB 17.929 17.929 18.279 -0.350 RESID 146 (A): H 7.513 7.513 8.359 -0.846 RESID 147 (K): N 116.071 116.071 116.583 -0.512 RESID 147 (K): HA 4.381 4.381 4.192 0.189 RESID 147 (K): C 177.596 177.596 176.714 0.882 RESID 147 (K): CA 55.357 55.357 58.047 -2.690 RESID 147 (K): CB 32.716 32.716 32.666 0.050 RESID 147 (K): H 7.600 7.600 7.517 0.083 RESID 148 (L): N 119.200 119.200 117.901 1.299 RESID 148 (L): HA 4.197 4.197 4.611 -0.414 RESID 148 (L): C 177.001 177.001 176.959 0.042 RESID 148 (L): CA 55.952 55.952 53.347 2.604 RESID 148 (L): CB 42.332 42.332 42.299 0.033 RESID 148 (L): H 7.664 7.664 7.426 0.238 N HA C CA CB H RESID 3 (R): 4.692 -0.115 0.825 -0.554 2.626 0.586 RESID 4 (P): ----- -0.078 0.863 0.141 -0.611 ----- RESID 5 (I): -0.124 -0.185 0.429 1.255 -1.851 0.085 RESID 6 (V): -0.253 -0.076 0.317 0.274 -0.523 0.045 RESID 7 (V): -0.304 -0.031 -0.150 -0.463 -0.022 0.287 RESID 8 (G): -1.160 ----- -0.742 0.229 ----- -0.046 RESID 9 (P): ----- ----- -0.653 -0.503 -1.159 ----- RESID 10 (P): ----- ----- -1.281 -0.209 -0.876 ----- RESID 11 (P): ----- ----- -0.702 -0.259 -0.155 ----- RESID 12 (P): ----- -0.065 -0.482 -0.258 -0.459 ----- RESID 13 (L): 4.772 0.368 1.677 -0.027 1.724 -0.213 RESID 14 (S): 2.559 -0.264 -0.081 0.834 -2.040 0.893 RESID 15 (G): -2.326 ----- -0.060 0.532 ----- -0.357 RESID 16 (G): -0.777 ----- 1.100 -0.079 ----- 0.449 RESID 17 (L): 7.334 -0.159 1.859 0.800 -1.839 0.042 RESID 18 (P): ----- 0.016 0.612 0.279 -0.246 ----- RESID 19 (G): -2.726 ----- 0.810 0.477 ----- 0.415 RESID 20 (T): -5.977 -0.037 0.308 0.702 1.514 -0.705 RESID 21 (E): 7.318 0.366 0.899 -0.810 2.964 0.976 RESID 22 (N): 1.407 0.105 0.958 0.028 0.122 0.370 RESID 23 (S): 3.311 -0.114 0.407 2.114 -0.695 0.864 RESID 24 (D): -1.386 0.088 0.392 -0.673 0.037 -0.156 RESID 25 (Q): -0.572 -0.264 1.535 2.024 0.422 0.599 RESID 26 (A): -5.990 -0.051 1.855 0.233 0.094 -0.323 RESID 27 (R): -3.123 -0.131 2.453 0.533 -3.644 0.441 RESID 28 (D): -2.255 -0.136 0.547 -0.824 -0.071 -0.059 RESID 29 (G): 0.090 ----- 0.501 0.832 ----- -0.153 RESID 30 (T): -3.945 -0.021 0.620 -1.137 2.060 -0.111 RESID 31 (L): -2.686 -0.140 1.346 0.750 -3.195 0.077 RESID 32 (P): ----- 1.390 1.130 2.025 -0.797 ----- RESID 33 (Y): -0.818 0.266 0.515 -2.018 -0.429 -0.244 RESID 34 (T): -1.619 -0.369 0.450 1.221 -1.666 0.126 RESID 35 (K): 2.865 0.143 ----- -1.046 -0.643 -0.780 RESID 36 (D): ----- -0.032 1.116 2.622 2.602 -0.679 RESID 37 (R): -0.715 -0.112 0.085 1.190 0.672 0.613 RESID 38 (F): 1.301 -0.007 2.294 1.887 1.123 0.091 RESID 39 (Y): 4.277 -0.254 3.806 0.517 3.121 -0.024 RESID 40 (L): -0.404 -0.073 ----- 3.581 -1.177 1.759 RESID 41 (Q): ----- ----- -0.638 -2.080 1.212 ----- RESID 42 (P): ----- 0.212 0.967 -0.013 0.061 ----- RESID 43 (L): 0.284 0.181 -0.691 0.906 1.317 0.533 RESID 44 (P): ----- ----- -1.131 -0.249 -0.532 ----- RESID 45 (P): ----- -0.305 0.062 1.307 0.597 ----- RESID 46 (T): 2.538 -0.126 0.937 1.375 -0.407 0.605 RESID 47 (E): 2.651 -0.251 1.019 1.847 0.228 0.078 RESID 48 (A): 3.454 -0.056 0.811 0.773 -0.314 0.620 RESID 49 (A): -2.027 -0.046 -0.760 0.279 -0.522 0.091 RESID 50 (Q): -2.452 0.143 0.064 -1.145 -0.919 -0.953 RESID 51 (R): 3.012 -0.160 -0.264 0.953 -0.632 0.561 RESID 52 (A): -0.073 0.028 -0.042 -0.960 -0.717 0.424 RESID 53 (K): -2.823 -0.172 0.761 0.585 -0.301 -0.408 RESID 54 (V): 2.507 -0.061 1.145 0.935 -0.137 -0.557 RESID 55 (S): 2.572 0.098 -0.156 0.161 -0.380 0.331 RESID 56 (A): -1.590 -0.262 -0.941 0.825 -0.404 0.987 RESID 57 (S): -1.474 0.190 0.267 0.785 -0.153 0.122 RESID 58 (E): 0.099 0.002 2.084 0.283 3.459 0.444 RESID 59 (I): 3.042 -0.109 -0.286 1.664 -1.349 0.514 RESID 60 (L): -2.803 0.041 2.791 0.348 -0.881 -0.134 RESID 61 (N): -0.529 0.140 -0.142 0.719 -0.276 -0.129 RESID 62 (V): -8.138 0.717 0.258 -1.060 0.224 0.380 RESID 63 (K): 2.892 -0.462 -1.442 0.103 0.141 -0.876 RESID 64 (Q): -3.167 0.159 -0.799 -0.186 -0.668 -0.067 RESID 65 (F): -0.489 0.157 0.201 -2.270 1.123 -0.363 RESID 66 (I): 0.475 -0.420 -3.964 1.985 1.085 -0.500 RESID 67 (D): -8.592 -0.178 -0.429 0.520 -0.622 -0.630 RESID 68 (R): -2.977 0.062 -0.819 -0.673 0.641 -0.711 RESID 69 (K): 3.814 1.510 -1.017 0.119 -0.661 0.195 RESID 70 (A): 1.799 0.332 0.108 -1.606 0.152 -0.048 RESID 71 (W): -2.926 0.160 -1.216 0.544 0.362 -0.113 RESID 72 (P): ----- ----- 2.316 1.190 -1.031 ----- RESID 74 (L): ----- 0.347 ----- -4.145 1.179 -0.840 RESID 75 (Q): -2.630 -0.117 0.073 4.109 ----- -0.032 RESID 76 (N): 4.583 -0.072 2.845 3.366 -2.171 0.636 RESID 77 (D): 1.083 0.036 -0.086 0.989 1.082 0.747 RESID 78 (L): -1.950 -0.062 -0.510 -0.503 1.368 0.678 RESID 79 (R): -2.711 -0.042 0.699 0.033 -0.006 0.210 RESID 80 (L): -0.689 -0.039 -0.281 -0.510 0.613 -0.934 RESID 81 (R): -3.063 -0.360 0.420 -1.861 -0.730 0.019 RESID 82 (A): -2.737 0.075 -0.520 0.312 0.809 0.854 RESID 83 (S): -1.356 -0.070 2.974 -0.506 -0.341 -0.380 RESID 84 (Y): -8.053 -1.230 -2.717 -2.404 3.748 -0.973 RESID 85 (L): 0.167 -0.303 -1.357 0.931 -0.166 -0.821 RESID 86 (R): -4.508 -0.115 -0.489 1.022 0.236 -0.576 RESID 87 (Y): -3.539 0.075 0.238 -4.331 0.371 0.117 RESID 88 (D): 0.636 0.713 -0.052 1.264 0.954 -0.214 RESID 89 (L): -2.787 -0.044 -0.047 1.659 0.506 0.189 RESID 90 (K): -2.999 0.044 0.999 0.774 -0.200 0.292 RESID 91 (T): 1.784 -0.320 2.921 0.616 -0.565 -0.257 RESID 92 (V): -4.055 -0.465 0.458 0.743 0.851 0.204 RESID 93 (I): 3.438 -0.354 1.226 2.303 1.373 0.688 RESID 94 (S): -4.088 -0.124 -1.135 1.287 0.051 -0.057 RESID 95 (A): -2.919 0.390 0.290 -2.481 0.471 -0.556 RESID 96 (K): 3.107 -0.831 0.075 0.771 -0.872 -0.107 RESID 97 (P): ----- 0.051 0.996 -0.943 0.034 ----- RESID 98 (K): 1.252 -0.452 0.086 3.996 -0.241 1.101 RESID 99 (D): -1.494 0.069 -0.036 0.005 -0.695 0.362 RESID 100 (E): 1.452 0.292 -0.474 -1.712 1.820 -1.027 RESID 101 (K): 0.844 -0.102 -0.100 1.095 0.729 0.744 RESID 102 (K): -2.520 0.091 0.114 0.212 0.654 0.086 RESID 103 (S): -2.114 -0.220 0.535 0.452 -0.289 -0.334 RESID 104 (L): -0.933 0.289 0.845 -0.156 0.133 -0.428 RESID 105 (Q): 3.557 0.094 0.279 0.341 -0.651 0.479 RESID 106 (E): 0.498 0.022 0.651 0.406 0.236 -0.036 RESID 107 (L): -0.922 -0.004 0.416 -0.046 0.623 0.004 RESID 108 (T): -0.586 0.278 -0.905 0.354 -0.988 0.177 RESID 109 (S): 1.578 -0.133 1.304 0.324 -0.873 0.337 RESID 110 (K): -0.141 0.055 -0.061 0.374 -0.051 -0.245 RESID 111 (L): 0.460 -0.067 -0.671 -0.143 -1.196 -0.632 RESID 112 (F): 0.160 -0.030 0.018 1.849 -1.110 0.658 RESID 113 (S): 0.838 0.316 -0.117 -0.125 -0.501 0.250 RESID 114 (S): 0.834 0.029 -0.636 1.728 0.669 0.545 RESID 115 (I): 1.426 -0.112 1.748 1.690 1.071 0.483 RESID 116 (D): 0.265 0.027 0.907 -0.212 -1.256 -0.049 RESID 117 (N): 0.261 0.061 -0.044 -0.272 -1.995 -0.149 RESID 118 (L): 3.565 0.137 -0.827 -0.343 -1.219 0.103 RESID 119 (D): 0.135 -0.103 0.071 -0.109 0.880 0.424 RESID 120 (H): -1.423 -0.078 -1.012 0.908 -0.706 0.026 RESID 121 (A): -0.185 -0.118 -0.770 -0.333 -0.438 -0.187 RESID 122 (A): -3.732 -0.409 -0.571 -0.678 0.809 -0.497 RESID 123 (K): 2.745 -0.252 0.733 0.745 -0.533 -0.122 RESID 124 (I): -9.397 0.187 0.230 0.435 -1.009 -0.178 RESID 125 (K): 3.437 1.948 -0.149 -1.019 0.542 -0.125 RESID 126 (S): -4.050 0.380 -0.316 -2.520 -0.507 -0.449 RESID 127 (P): ----- 0.046 0.235 0.191 0.353 ----- RESID 128 (T): -4.157 -0.094 1.958 -1.405 -0.390 -0.804 RESID 129 (E): 1.159 0.072 -0.264 -0.406 1.750 -0.199 RESID 130 (A): -0.720 -0.241 -0.702 0.109 -0.232 0.540 RESID 131 (E): -1.046 -0.028 0.426 0.472 -0.105 -0.194 RESID 132 (K): 0.404 0.019 0.640 -0.562 -0.170 -0.184 RESID 133 (Y): -2.426 -0.071 0.404 2.968 -0.851 0.479 RESID 134 (Y): 4.964 -0.111 -1.249 2.387 -0.117 0.824 RESID 135 (G): 0.021 ----- 1.201 0.459 ----- -0.329 RESID 136 (Q): -1.611 0.117 -1.173 0.049 0.031 -0.428 RESID 137 (T): 0.904 0.105 0.898 1.321 -1.292 -0.099 RESID 138 (V): -0.407 -0.282 0.108 0.222 0.749 -0.063 RESID 139 (S): -1.338 0.101 0.426 -0.199 -0.155 -0.513 RESID 140 (N): -1.035 0.024 -0.016 -0.695 0.295 0.314 RESID 141 (I): 2.089 -0.154 -0.527 0.527 -0.524 0.521 RESID 142 (N): 0.368 0.112 1.100 -0.624 -1.304 -0.114 RESID 143 (E): -0.436 0.105 -0.274 0.284 -0.111 -0.304 RESID 144 (V): 0.383 -0.307 -0.475 1.060 0.172 0.161 RESID 145 (L): -2.090 -0.125 0.633 0.614 -0.165 0.857 RESID 146 (A): -2.094 0.129 -0.322 -0.244 -0.350 -0.846 RESID 147 (K): -0.512 0.189 0.882 -2.690 0.050 0.083 RESID 148 (L): 1.299 -0.414 0.042 2.604 0.033 0.238 DATA CS_STAT_INFO N RMS: 2.931 ppm Count: 130 Average Difference: 0.399 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 146 Average Difference: -0.031 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.100 ppm Count: 143 Average Difference: -0.271 +/- 1.070 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 146 Average Difference: -0.268 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 1.130 ppm Count: 139 Average Difference: 0.013 +/- 1.134 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 132 Average Difference: -0.040 +/- 0.505 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 126.317 126.317 124.300 2.017 RESID 2 (A): HA 4.294 4.294 4.745 -0.451 RESID 2 (A): C 177.285 177.285 175.773 1.512 RESID 2 (A): CA 52.361 52.361 52.537 -0.176 RESID 2 (A): CB 19.135 19.135 20.536 -1.401 RESID 2 (A): H 8.532 8.532 8.672 -0.140 RESID 3 (R): N 122.153 122.153 120.948 1.205 RESID 3 (R): HA 4.549 4.549 4.703 -0.154 RESID 3 (R): C 174.172 174.172 173.788 0.384 RESID 3 (R): CA 53.157 53.157 53.880 -0.723 RESID 3 (R): CB 33.689 33.689 31.326 2.363 RESID 3 (R): H 8.365 8.365 8.211 0.154 RESID 4 (P): HA 4.421 4.421 4.633 -0.212 RESID 4 (P): C 176.611 176.611 174.993 1.618 RESID 4 (P): CA 62.896 62.896 63.003 -0.107 RESID 4 (P): CB 31.678 31.678 30.950 0.728 RESID 5 (I): N 121.708 121.708 123.420 -1.712 RESID 5 (I): HA 4.132 4.132 4.383 -0.251 RESID 5 (I): C 176.192 176.192 173.686 2.506 RESID 5 (I): CA 61.082 61.082 60.927 0.155 RESID 5 (I): CB 38.567 38.567 41.791 -3.224 RESID 5 (I): H 8.299 8.299 7.745 0.554 RESID 6 (V): N 125.784 125.784 127.994 -2.210 RESID 6 (V): HA 4.143 4.143 4.463 -0.320 RESID 6 (V): C 175.804 175.804 174.159 1.645 RESID 6 (V): CA 62.102 62.102 61.844 0.258 RESID 6 (V): CB 32.651 32.651 32.710 -0.059 RESID 6 (V): H 8.276 8.276 8.370 -0.094 RESID 7 (V): N 125.834 125.834 125.301 0.533 RESID 7 (V): HA 4.139 4.139 4.442 -0.303 RESID 7 (V): C 176.092 176.092 175.183 0.909 RESID 7 (V): CA 62.148 62.148 61.107 1.041 RESID 7 (V): CB 32.425 32.425 34.376 -1.951 RESID 7 (V): H 8.373 8.373 7.981 0.392 RESID 8 (G): N 113.433 113.433 112.360 1.073 RESID 8 (G): C 170.954 170.954 173.385 -2.431 RESID 8 (G): CA 44.175 44.175 45.374 -1.199 RESID 8 (G): H 8.329 8.329 8.647 -0.318 RESID 9 (P): C 174.457 174.457 175.237 -0.780 RESID 9 (P): CA 61.279 61.279 61.625 -0.346 RESID 9 (P): CB 30.772 30.772 30.987 -0.215 RESID 10 (P): C 174.298 174.298 175.679 -1.381 RESID 10 (P): CA 61.352 61.352 61.850 -0.498 RESID 10 (P): CB 30.301 30.301 31.045 -0.744 RESID 11 (P): C 174.799 174.799 175.752 -0.953 RESID 11 (P): CA 61.382 61.382 61.796 -0.414 RESID 11 (P): CB 30.856 30.856 31.302 -0.446 RESID 12 (P): HA 4.420 4.420 4.506 -0.086 RESID 12 (P): C 177.050 177.050 176.879 0.171 RESID 12 (P): CA 62.755 62.755 62.389 0.366 RESID 12 (P): CB 31.867 31.867 32.650 -0.783 RESID 13 (L): N 122.277 122.277 119.434 2.843 RESID 13 (L): HA 4.318 4.318 4.205 0.113 RESID 13 (L): C 177.667 177.667 177.437 0.230 RESID 13 (L): CA 55.337 55.337 56.056 -0.719 RESID 13 (L): CB 42.132 42.132 42.186 -0.054 RESID 13 (L): H 8.390 8.390 8.278 0.112 RESID 14 (S): N 116.217 116.217 112.748 3.469 RESID 14 (S): HA 4.429 4.429 4.536 -0.107 RESID 14 (S): C 175.007 175.007 173.235 1.772 RESID 14 (S): CA 58.305 58.305 57.508 0.797 RESID 14 (S): CB 63.438 63.438 64.277 -0.839 RESID 14 (S): H 8.314 8.314 7.673 0.641 RESID 15 (G): N 110.768 110.768 110.121 0.647 RESID 15 (G): C 174.457 174.457 173.210 1.247 RESID 15 (G): CA 45.504 45.504 45.003 0.501 RESID 15 (G): H 8.436 8.436 9.127 -0.691 RESID 16 (G): N 108.501 108.501 106.951 1.550 RESID 16 (G): C 173.717 173.717 173.000 0.717 RESID 16 (G): CA 44.746 44.746 44.786 -0.040 RESID 16 (G): H 8.237 8.237 8.166 0.071 RESID 17 (L): N 122.717 122.717 119.439 3.278 RESID 17 (L): HA 4.572 4.572 4.158 0.414 RESID 17 (L): C 175.465 175.465 175.127 0.338 RESID 17 (L): CA 53.334 53.334 54.580 -1.246 RESID 17 (L): CB 41.527 41.527 42.362 -0.835 RESID 17 (L): H 8.180 8.180 8.179 0.001 RESID 18 (P): HA 4.425 4.425 4.572 -0.147 RESID 18 (P): C 177.505 177.505 175.770 1.735 RESID 18 (P): CA 63.535 63.535 62.878 0.657 RESID 18 (P): CB 31.827 31.827 32.598 -0.771 RESID 19 (G): N 109.845 109.845 108.914 0.931 RESID 19 (G): C 174.710 174.710 174.159 0.551 RESID 19 (G): CA 45.378 45.378 46.005 -0.627 RESID 19 (G): H 8.614 8.614 8.039 0.575 RESID 20 (T): N 112.697 112.697 114.494 -1.797 RESID 20 (T): HA 4.362 4.362 4.196 0.166 RESID 20 (T): C 174.913 174.913 175.504 -0.591 RESID 20 (T): CA 61.852 61.852 63.421 -1.569 RESID 20 (T): CB 69.803 69.803 68.949 0.854 RESID 20 (T): H 8.011 8.011 8.329 -0.318 RESID 21 (E): N 123.233 123.233 121.116 2.117 RESID 21 (E): HA 4.282 4.282 4.125 0.157 RESID 21 (E): C 176.296 176.296 176.310 -0.014 RESID 21 (E): CA 56.965 56.965 57.820 -0.855 RESID 21 (E): CB 29.941 29.941 29.997 -0.056 RESID 21 (E): H 8.735 8.735 8.520 0.215 RESID 22 (N): N 119.605 119.605 114.218 5.387 RESID 22 (N): HA 4.735 4.735 4.875 -0.140 RESID 22 (N): C 175.406 175.406 175.153 0.253 RESID 22 (N): CA 53.283 53.283 52.986 0.297 RESID 22 (N): CB 38.855 38.855 40.089 -1.234 RESID 22 (N): H 8.511 8.511 7.734 0.777 RESID 23 (S): N 116.810 116.810 119.492 -2.682 RESID 23 (S): HA 4.411 4.411 4.368 0.043 RESID 23 (S): C 174.597 174.597 175.035 -0.438 RESID 23 (S): CA 58.700 58.700 60.031 -1.331 RESID 23 (S): CB 63.811 63.811 63.386 0.425 RESID 23 (S): H 8.335 8.335 8.733 -0.398 RESID 24 (D): N 122.299 122.299 120.471 1.828 RESID 24 (D): HA 4.574 4.574 4.673 -0.099 RESID 24 (D): C 176.498 176.498 176.874 -0.376 RESID 24 (D): CA 54.905 54.905 53.937 0.968 RESID 24 (D): CB 40.902 40.902 39.940 0.962 RESID 24 (D): H 8.456 8.456 8.159 0.297 RESID 25 (Q): N 120.032 120.032 119.181 0.851 RESID 25 (Q): HA 4.237 4.237 4.175 0.062 RESID 25 (Q): C 176.011 176.011 176.392 -0.381 RESID 25 (Q): CA 56.173 56.173 57.659 -1.486 RESID 25 (Q): CB 29.127 29.127 28.880 0.247 RESID 25 (Q): H 8.188 8.188 7.869 0.319 RESID 26 (A): N 124.260 124.260 119.901 4.359 RESID 26 (A): HA 4.266 4.266 3.898 0.368 RESID 26 (A): C 178.001 178.001 176.470 1.531 RESID 26 (A): CA 52.623 52.623 52.450 0.173 RESID 26 (A): CB 18.752 18.752 18.016 0.736 RESID 26 (A): H 8.242 8.242 8.018 0.224 RESID 27 (R): N 120.165 120.165 120.623 -0.458 RESID 27 (R): HA 4.293 4.293 4.108 0.185 RESID 27 (R): C 176.263 176.263 176.075 0.188 RESID 27 (R): CA 56.166 56.166 56.399 -0.233 RESID 27 (R): CB 30.610 30.610 28.800 1.810 RESID 27 (R): H 8.206 8.206 8.165 0.041 RESID 28 (D): N 120.786 120.786 124.959 -4.173 RESID 28 (D): HA 4.578 4.578 4.378 0.200 RESID 28 (D): C 176.867 176.867 176.426 0.441 RESID 28 (D): CA 54.304 54.304 55.481 -1.177 RESID 28 (D): CB 40.980 40.980 40.911 0.069 RESID 28 (D): H 8.318 8.318 7.980 0.338 RESID 29 (G): N 109.645 109.645 106.517 3.128 RESID 29 (G): C 174.550 174.550 175.408 -0.858 RESID 29 (G): CA 45.371 45.371 45.401 -0.030 RESID 29 (G): H 8.381 8.381 8.569 -0.188 RESID 30 (T): N 113.478 113.478 114.326 -0.848 RESID 30 (T): HA 4.279 4.279 4.074 0.205 RESID 30 (T): C 174.550 174.550 174.389 0.161 RESID 30 (T): CA 62.197 62.197 63.366 -1.169 RESID 30 (T): CB 69.834 69.834 69.267 0.567 RESID 30 (T): H 8.118 8.118 7.902 0.216 RESID 31 (L): N 125.438 125.438 124.838 0.600 RESID 31 (L): HA 4.605 4.605 4.806 -0.201 RESID 31 (L): C 175.354 175.354 174.687 0.667 RESID 31 (L): CA 52.903 52.903 51.042 1.861 RESID 31 (L): CB 41.753 41.753 41.519 0.234 RESID 31 (L): H 8.164 8.164 7.809 0.355 RESID 32 (P): HA 4.355 4.355 4.431 -0.076 RESID 32 (P): C 176.448 176.448 177.754 -1.306 RESID 32 (P): CA 63.183 63.183 62.226 0.957 RESID 32 (P): CB 31.672 31.672 32.613 -0.941 RESID 33 (Y): N 119.769 119.769 121.625 -1.856 RESID 33 (Y): HA 4.558 4.558 4.130 0.428 RESID 33 (Y): C 175.914 175.914 177.420 -1.506 RESID 33 (Y): CA 57.839 57.839 61.329 -3.490 RESID 33 (Y): CB 38.335 38.335 38.682 -0.347 RESID 33 (Y): H 8.099 8.099 8.681 -0.582 RESID 34 (T): N 115.311 115.311 110.451 4.860 RESID 34 (T): HA 4.258 4.258 3.787 0.471 RESID 34 (T): C 174.362 174.362 176.140 -1.778 RESID 34 (T): CA 61.462 61.462 64.821 -3.359 RESID 34 (T): CB 70.050 70.050 67.726 2.324 RESID 34 (T): H 7.839 7.839 8.376 -0.537 RESID 35 (K): N 122.839 122.839 120.873 1.966 RESID 35 (K): HA 4.192 4.192 4.250 -0.058 RESID 35 (K): CA 56.453 56.453 59.085 -2.632 RESID 35 (K): CB 32.750 32.750 32.586 0.164 RESID 35 (K): H 8.205 8.205 8.337 -0.132 RESID 36 (D): HA 4.455 4.455 4.554 -0.099 RESID 36 (D): C 178.037 178.037 178.170 -0.133 RESID 36 (D): CA 57.893 57.893 56.445 1.448 RESID 36 (D): CB 42.373 42.373 40.295 2.078 RESID 36 (D): H 7.999 7.999 8.656 -0.657 RESID 37 (R): N 118.703 118.703 119.745 -1.042 RESID 37 (R): HA 3.801 3.801 4.003 -0.202 RESID 37 (R): C 178.008 178.008 178.719 -0.711 RESID 37 (R): CA 60.013 60.013 58.509 1.504 RESID 37 (R): CB 30.442 30.442 29.576 0.866 RESID 37 (R): H 8.917 8.917 7.599 1.318 RESID 38 (F): N 117.884 117.884 117.137 0.747 RESID 38 (F): HA 4.103 4.103 4.243 -0.140 RESID 38 (F): C 178.384 178.384 176.000 2.384 RESID 38 (F): CA 61.864 61.864 59.281 2.583 RESID 38 (F): CB 39.203 39.203 38.535 0.668 RESID 38 (F): H 7.572 7.572 7.526 0.046 RESID 39 (Y): N 117.866 117.866 115.712 2.154 RESID 39 (Y): HA 4.490 4.490 5.005 -0.515 RESID 39 (Y): C 179.544 179.544 175.431 4.113 RESID 39 (Y): CA 57.673 57.673 56.539 1.134 RESID 39 (Y): CB 40.834 40.834 37.214 3.620 RESID 39 (Y): H 7.776 7.776 7.692 0.084 RESID 40 (L): N 119.124 119.124 119.933 -0.809 RESID 40 (L): HA 4.078 4.078 4.310 -0.232 RESID 40 (L): CA 58.104 58.104 54.834 3.270 RESID 40 (L): CB 40.334 40.334 41.859 -1.525 RESID 40 (L): H 8.987 8.987 7.477 1.510 RESID 41 (Q): C 173.826 173.826 174.123 -0.297 RESID 41 (Q): CA 53.329 53.329 54.743 -1.414 RESID 41 (Q): CB 29.121 29.121 28.159 0.962 RESID 42 (P): HA 4.591 4.591 4.353 0.238 RESID 42 (P): C 176.576 176.576 175.694 0.882 RESID 42 (P): CA 63.414 63.414 63.707 -0.293 RESID 42 (P): CB 32.219 32.219 31.992 0.227 RESID 43 (L): N 123.140 123.140 125.450 -2.310 RESID 43 (L): HA 4.950 4.950 4.790 0.160 RESID 43 (L): C 174.668 174.668 175.347 -0.679 RESID 43 (L): CA 51.693 51.693 51.086 0.607 RESID 43 (L): CB 44.496 44.496 43.953 0.543 RESID 43 (L): H 8.436 8.436 8.091 0.345 RESID 44 (P): C 175.261 175.261 176.315 -1.054 RESID 44 (P): CA 61.348 61.348 61.504 -0.156 RESID 44 (P): CB 30.811 30.811 31.440 -0.629 RESID 45 (P): HA 3.991 3.991 4.264 -0.273 RESID 45 (P): C 178.342 178.342 178.452 -0.110 RESID 45 (P): CA 66.710 66.710 65.297 1.413 RESID 45 (P): CB 32.245 32.245 31.786 0.459 RESID 46 (T): N 113.415 113.415 110.616 2.799 RESID 46 (T): HA 3.987 3.987 4.101 -0.114 RESID 46 (T): C 176.671 176.671 176.660 0.011 RESID 46 (T): CA 66.476 66.476 65.104 1.372 RESID 46 (T): CB 67.881 67.881 68.306 -0.425 RESID 46 (T): H 8.726 8.726 8.220 0.506 RESID 47 (E): N 122.656 122.656 122.169 0.487 RESID 47 (E): HA 4.151 4.151 4.214 -0.063 RESID 47 (E): C 179.288 179.288 178.493 0.795 RESID 47 (E): CA 59.399 59.399 58.221 1.178 RESID 47 (E): CB 30.240 30.240 29.379 0.861 RESID 47 (E): H 7.788 7.788 7.823 -0.035 RESID 48 (A): N 125.745 125.745 121.841 3.904 RESID 48 (A): HA 3.988 3.988 4.071 -0.083 RESID 48 (A): C 179.169 179.169 178.463 0.706 RESID 48 (A): CA 55.177 55.177 54.427 0.750 RESID 48 (A): CB 18.095 18.095 18.248 -0.153 RESID 48 (A): H 9.216 9.216 7.959 1.257 RESID 49 (A): N 118.860 118.860 120.838 -1.978 RESID 49 (A): HA 3.861 3.861 4.008 -0.147 RESID 49 (A): C 178.795 178.795 179.685 -0.890 RESID 49 (A): CA 55.351 55.351 54.933 0.418 RESID 49 (A): CB 17.829 17.829 18.273 -0.444 RESID 49 (A): H 7.876 7.876 7.551 0.325 RESID 50 (Q): N 114.588 114.588 118.292 -3.704 RESID 50 (Q): HA 4.083 4.083 4.009 0.074 RESID 50 (Q): C 178.779 178.779 178.928 -0.149 RESID 50 (Q): CA 58.164 58.164 59.451 -1.287 RESID 50 (Q): CB 27.727 27.727 28.542 -0.815 RESID 50 (Q): H 7.077 7.077 7.990 -0.913 RESID 51 (R): N 122.658 122.658 119.545 3.113 RESID 51 (R): HA 4.130 4.130 4.351 -0.221 RESID 51 (R): C 178.701 178.701 179.101 -0.400 RESID 51 (R): CA 60.411 60.411 59.690 0.721 RESID 51 (R): CB 29.239 29.239 29.997 -0.758 RESID 51 (R): H 8.050 8.050 7.783 0.267 RESID 52 (A): N 122.617 122.617 123.208 -0.591 RESID 52 (A): HA 4.198 4.198 4.321 -0.123 RESID 52 (A): C 179.455 179.455 179.374 0.081 RESID 52 (A): CA 54.248 54.248 55.177 -0.929 RESID 52 (A): CB 17.359 17.359 18.721 -1.362 RESID 52 (A): H 8.776 8.776 8.148 0.628 RESID 53 (K): N 115.660 115.660 116.942 -1.282 RESID 53 (K): HA 3.809 3.809 4.128 -0.319 RESID 53 (K): C 179.741 179.741 178.640 1.101 RESID 53 (K): CA 60.418 60.418 59.204 1.214 RESID 53 (K): CB 32.119 32.119 32.306 -0.187 RESID 53 (K): H 7.559 7.559 8.354 -0.795 RESID 54 (V): N 121.965 121.965 122.112 -0.147 RESID 54 (V): HA 3.742 3.742 3.807 -0.065 RESID 54 (V): C 179.383 179.383 178.000 1.383 RESID 54 (V): CA 66.732 66.732 66.089 0.643 RESID 54 (V): CB 31.122 31.122 31.817 -0.695 RESID 54 (V): H 7.532 7.532 8.197 -0.665 RESID 55 (S): N 118.423 118.423 115.964 2.459 RESID 55 (S): HA 4.189 4.189 4.259 -0.070 RESID 55 (S): C 176.311 176.311 176.739 -0.428 RESID 55 (S): CA 62.031 62.031 61.899 0.132 RESID 55 (S): CB 62.481 62.481 63.225 -0.744 RESID 55 (S): H 8.796 8.796 8.537 0.259 RESID 56 (A): N 121.540 121.540 124.171 -2.631 RESID 56 (A): HA 3.988 3.988 4.192 -0.204 RESID 56 (A): C 178.860 178.860 179.256 -0.396 RESID 56 (A): CA 55.387 55.387 54.996 0.391 RESID 56 (A): CB 17.976 17.976 18.293 -0.317 RESID 56 (A): H 8.946 8.946 8.314 0.632 RESID 57 (S): N 113.374 113.374 113.703 -0.329 RESID 57 (S): HA 4.383 4.383 4.198 0.185 RESID 57 (S): C 177.322 177.322 176.664 0.658 RESID 57 (S): CA 62.036 62.036 62.019 0.017 RESID 57 (S): CB 62.812 62.812 62.694 0.118 RESID 57 (S): H 7.914 7.914 7.495 0.419 RESID 58 (E): N 121.798 121.798 120.753 1.045 RESID 58 (E): HA 4.157 4.157 4.148 0.009 RESID 58 (E): C 180.669 180.669 179.042 1.627 RESID 58 (E): CA 59.268 59.268 58.750 0.518 RESID 58 (E): CB 32.639 32.639 29.435 3.204 RESID 58 (E): H 8.141 8.141 7.570 0.571 RESID 59 (I): N 122.257 122.257 120.097 2.160 RESID 59 (I): HA 3.788 3.788 3.835 -0.047 RESID 59 (I): C 177.566 177.566 177.835 -0.269 RESID 59 (I): CA 65.564 65.564 64.089 1.475 RESID 59 (I): CB 36.539 36.539 37.853 -1.314 RESID 59 (I): H 8.048 8.048 7.317 0.731 RESID 60 (L): N 117.387 117.387 118.852 -1.465 RESID 60 (L): HA 4.182 4.182 4.160 0.022 RESID 60 (L): C 180.571 180.571 178.255 2.316 RESID 60 (L): CA 57.879 57.879 57.270 0.609 RESID 60 (L): CB 40.654 40.654 41.250 -0.596 RESID 60 (L): H 7.680 7.680 7.512 0.168 RESID 61 (N): N 115.815 115.815 117.533 -1.718 RESID 61 (N): HA 4.878 4.878 4.648 0.230 RESID 61 (N): C 176.499 176.499 177.352 -0.853 RESID 61 (N): CA 54.041 54.041 54.591 -0.550 RESID 61 (N): CB 38.248 38.248 38.024 0.224 RESID 61 (N): H 7.649 7.649 7.621 0.028 RESID 62 (V): N 113.212 113.212 121.592 -8.380 RESID 62 (V): HA 4.478 4.478 3.853 0.625 RESID 62 (V): C 177.001 177.001 176.836 0.165 RESID 62 (V): CA 63.379 63.379 64.531 -1.152 RESID 62 (V): CB 31.839 31.839 31.361 0.478 RESID 62 (V): H 8.077 8.077 7.802 0.275 RESID 63 (K): N 122.802 122.802 119.926 2.876 RESID 63 (K): HA 3.284 3.284 3.758 -0.474 RESID 63 (K): C 177.215 177.215 179.044 -1.829 RESID 63 (K): CA 58.637 58.637 58.661 -0.024 RESID 63 (K): CB 31.376 31.376 31.623 -0.247 RESID 63 (K): H 7.065 7.065 7.481 -0.416 RESID 64 (Q): N 115.109 115.109 118.676 -3.567 RESID 64 (Q): HA 4.067 4.067 3.952 0.115 RESID 64 (Q): C 177.275 177.275 177.976 -0.701 RESID 64 (Q): CA 58.142 58.142 58.538 -0.396 RESID 64 (Q): CB 27.096 27.096 28.589 -1.493 RESID 64 (Q): H 7.633 7.633 7.827 -0.194 RESID 65 (F): N 117.172 117.172 119.893 -2.721 RESID 65 (F): HA 4.327 4.327 4.092 0.235 RESID 65 (F): C 177.929 177.929 176.675 1.254 RESID 65 (F): CA 58.959 58.959 60.689 -1.730 RESID 65 (F): CB 39.117 39.117 38.847 0.270 RESID 65 (F): H 7.171 7.171 8.019 -0.848 RESID 66 (I): N 120.163 120.163 118.213 1.950 RESID 66 (I): HA 3.263 3.263 3.110 0.153 RESID 66 (I): C 174.811 174.811 177.101 -2.290 RESID 66 (I): CA 65.540 65.540 63.318 2.222 RESID 66 (I): CB 37.624 37.624 36.403 1.221 RESID 66 (I): H 7.381 7.381 7.399 -0.018 RESID 67 (D): N 112.431 112.431 118.404 -5.973 RESID 67 (D): HA 4.223 4.223 4.441 -0.218 RESID 67 (D): C 177.672 177.672 178.315 -0.643 RESID 67 (D): CA 57.242 57.242 55.972 1.270 RESID 67 (D): CB 39.807 39.807 41.357 -1.550 RESID 67 (D): H 7.014 7.014 7.483 -0.469 RESID 68 (R): N 113.824 113.824 118.500 -4.676 RESID 68 (R): HA 4.257 4.257 4.018 0.239 RESID 68 (R): C 174.692 174.692 176.355 -1.663 RESID 68 (R): CA 55.374 55.374 57.106 -1.732 RESID 68 (R): CB 31.191 31.191 30.521 0.670 RESID 68 (R): H 6.901 6.901 7.417 -0.516 RESID 69 (K): N 118.878 118.878 114.766 4.112 RESID 69 (K): HA 4.238 4.238 2.544 1.694 RESID 69 (K): C 174.137 174.137 175.011 -0.874 RESID 69 (K): CA 56.617 56.617 56.433 0.184 RESID 69 (K): CB 28.499 28.499 29.118 -0.619 RESID 69 (K): H 7.576 7.576 7.660 -0.084 RESID 70 (A): N 122.931 122.931 121.110 1.821 RESID 70 (A): HA 4.576 4.576 4.200 0.376 RESID 70 (A): C 177.429 177.429 177.618 -0.189 RESID 70 (A): CA 48.979 48.979 50.835 -1.856 RESID 70 (A): CB 17.116 17.116 17.081 0.035 RESID 70 (A): H 8.021 8.021 7.496 0.525 RESID 71 (W): N 119.538 119.538 122.319 -2.781 RESID 71 (W): HA 4.464 4.464 4.719 -0.255 RESID 71 (W): C 175.088 175.088 176.384 -1.296 RESID 71 (W): CA 61.247 61.247 60.782 0.465 RESID 71 (W): CB 27.683 27.683 27.367 0.316 RESID 71 (W): H 7.039 7.039 7.488 -0.449 RESID 72 (P): C 179.767 179.767 178.102 1.665 RESID 72 (P): CA 65.943 65.943 64.539 1.404 RESID 72 (P): CB 29.987 29.987 31.604 -1.617 RESID 74 (L): HA 3.888 3.888 3.960 -0.072 RESID 74 (L): CA 53.960 53.960 57.183 -3.223 RESID 74 (L): CB 42.570 42.570 41.224 1.346 RESID 74 (L): H 7.243 7.243 7.645 -0.402 RESID 75 (Q): N 112.641 112.641 118.513 -5.872 RESID 75 (Q): HA 3.960 3.960 3.935 0.025 RESID 75 (Q): C 177.566 177.566 178.017 -0.451 RESID 75 (Q): CA 62.216 62.216 59.321 2.896 RESID 75 (Q): H 7.778 7.778 8.041 -0.263 RESID 76 (N): N 122.906 122.906 117.712 5.194 RESID 76 (N): HA 4.476 4.476 4.527 -0.051 RESID 76 (N): C 179.848 179.848 177.434 2.414 RESID 76 (N): CA 58.720 58.720 56.119 2.601 RESID 76 (N): CB 36.814 36.814 38.611 -1.797 RESID 76 (N): H 7.840 7.840 7.824 0.016 RESID 77 (D): N 122.220 122.220 121.161 1.059 RESID 77 (D): HA 4.456 4.456 4.322 0.134 RESID 77 (D): C 178.326 178.326 178.692 -0.366 RESID 77 (D): CA 58.238 58.238 57.477 0.761 RESID 77 (D): CB 41.976 41.976 40.579 1.397 RESID 77 (D): H 8.751 8.751 8.307 0.444 RESID 78 (L): N 117.943 117.943 120.036 -2.093 RESID 78 (L): HA 4.011 4.011 4.103 -0.092 RESID 78 (L): C 178.037 178.037 178.177 -0.140 RESID 78 (L): CA 58.337 58.337 57.930 0.407 RESID 78 (L): CB 43.220 43.220 42.035 1.185 RESID 78 (L): H 8.679 8.679 8.467 0.212 RESID 79 (R): N 115.864 115.864 119.314 -3.450 RESID 79 (R): HA 3.986 3.986 4.000 -0.014 RESID 79 (R): C 179.640 179.640 178.922 0.718 RESID 79 (R): CA 59.449 59.449 59.366 0.083 RESID 79 (R): CB 30.038 30.038 30.004 0.034 RESID 79 (R): H 8.019 8.019 7.524 0.495 RESID 80 (L): N 120.372 120.372 119.876 0.496 RESID 80 (L): HA 3.921 3.921 4.074 -0.153 RESID 80 (L): C 178.661 178.661 178.752 -0.091 RESID 80 (L): CA 57.886 57.886 58.234 -0.348 RESID 80 (L): CB 42.408 42.408 41.708 0.700 RESID 80 (L): H 7.417 7.417 8.439 -1.022 RESID 81 (R): N 114.977 114.977 118.133 -3.156 RESID 81 (R): HA 3.915 3.915 4.043 -0.128 RESID 81 (R): C 179.411 179.411 178.596 0.815 RESID 81 (R): CA 57.912 57.912 59.284 -1.372 RESID 81 (R): CB 29.374 29.374 30.020 -0.646 RESID 81 (R): H 8.397 8.397 7.690 0.707 RESID 82 (A): N 119.805 119.805 121.923 -2.118 RESID 82 (A): HA 4.181 4.181 4.082 0.099 RESID 82 (A): C 179.414 179.414 179.480 -0.066 RESID 82 (A): CA 55.488 55.488 54.918 0.570 RESID 82 (A): CB 18.698 18.698 18.108 0.591 RESID 82 (A): H 9.140 9.140 8.249 0.891 RESID 83 (S): N 114.702 114.702 116.099 -1.397 RESID 83 (S): HA 4.253 4.253 4.038 0.215 RESID 83 (S): C 179.787 179.787 175.894 3.893 RESID 83 (S): CA 61.927 61.927 62.287 -0.360 RESID 83 (S): CB 62.704 62.704 62.983 -0.279 RESID 83 (S): H 7.751 7.751 8.091 -0.340 RESID 84 (Y): N 113.337 113.337 123.140 -9.803 RESID 84 (Y): HA 3.286 3.286 4.308 -1.022 RESID 84 (Y): C 175.253 175.253 177.042 -1.789 RESID 84 (Y): CA 59.142 59.142 61.755 -2.613 RESID 84 (Y): CB 42.023 42.023 38.669 3.354 RESID 84 (Y): H 7.045 7.045 7.619 -0.574 RESID 85 (L): N 121.592 121.592 121.299 0.293 RESID 85 (L): HA 3.793 3.793 4.133 -0.340 RESID 85 (L): C 177.337 177.337 178.639 -1.302 RESID 85 (L): CA 59.137 59.137 57.632 1.505 RESID 85 (L): CB 41.724 41.724 41.794 -0.070 RESID 85 (L): H 7.817 7.817 7.919 -0.102 RESID 86 (R): N 115.275 115.275 119.566 -4.291 RESID 86 (R): HA 3.836 3.836 3.765 0.071 RESID 86 (R): C 178.060 178.060 178.599 -0.539 RESID 86 (R): CA 60.211 60.211 58.992 1.219 RESID 86 (R): CB 30.005 30.005 29.421 0.584 RESID 86 (R): H 8.091 8.091 8.304 -0.213 RESID 87 (Y): N 115.945 115.945 117.560 -1.615 RESID 87 (Y): HA 4.340 4.340 4.218 0.122 RESID 87 (Y): C 177.599 177.599 178.680 -1.081 RESID 87 (Y): CA 56.443 56.443 59.874 -3.431 RESID 87 (Y): CB 38.864 38.864 37.698 1.166 RESID 87 (Y): H 8.164 8.164 7.752 0.412 RESID 88 (D): N 120.649 120.649 119.615 1.034 RESID 88 (D): HA 4.440 4.440 4.352 0.088 RESID 88 (D): C 178.265 178.265 178.562 -0.297 RESID 88 (D): CA 57.924 57.924 57.181 0.743 RESID 88 (D): CB 42.144 42.144 40.902 1.242 RESID 88 (D): H 8.021 8.021 7.918 0.103 RESID 89 (L): N 118.115 118.115 121.256 -3.141 RESID 89 (L): HA 4.003 4.003 4.071 -0.068 RESID 89 (L): C 178.075 178.075 178.045 0.030 RESID 89 (L): CA 58.794 58.794 57.466 1.328 RESID 89 (L): CB 42.181 42.181 41.704 0.477 RESID 89 (L): H 8.665 8.665 8.638 0.027 RESID 90 (K): N 115.802 115.802 117.010 -1.208 RESID 90 (K): HA 3.980 3.980 4.056 -0.076 RESID 90 (K): C 179.669 179.669 177.989 1.680 RESID 90 (K): CA 60.118 60.118 58.723 1.395 RESID 90 (K): CB 31.763 31.763 31.928 -0.165 RESID 90 (K): H 8.002 8.002 7.684 0.318 RESID 91 (T): N 117.273 117.273 114.822 2.451 RESID 91 (T): HA 3.838 3.838 4.236 -0.398 RESID 91 (T): C 179.536 179.536 176.697 2.839 RESID 91 (T): CA 66.719 66.719 65.449 1.270 RESID 91 (T): CB 68.426 68.426 69.270 -0.844 RESID 91 (T): H 7.365 7.365 7.510 -0.145 RESID 92 (V): N 118.866 118.866 122.939 -4.073 RESID 92 (V): HA 3.419 3.419 3.910 -0.491 RESID 92 (V): C 178.807 178.807 178.451 0.356 RESID 92 (V): CA 67.210 67.210 66.326 0.884 RESID 92 (V): CB 32.308 32.308 31.353 0.955 RESID 92 (V): H 7.964 7.964 8.152 -0.188 RESID 93 (I): N 118.869 118.869 114.618 4.251 RESID 93 (I): HA 3.378 3.378 3.784 -0.406 RESID 93 (I): C 178.037 178.037 177.329 0.708 RESID 93 (I): CA 66.531 66.531 64.098 2.433 RESID 93 (I): CB 38.361 38.361 37.070 1.291 RESID 93 (I): H 8.976 8.976 7.966 1.010 RESID 94 (S): N 112.225 112.225 116.251 -4.026 RESID 94 (S): HA 4.195 4.195 4.092 0.103 RESID 94 (S): C 174.264 174.264 175.990 -1.726 RESID 94 (S): CA 61.516 61.516 61.007 0.509 RESID 94 (S): CB 62.949 62.949 63.282 -0.334 RESID 94 (S): H 7.757 7.757 7.830 -0.073 RESID 95 (A): N 121.015 121.015 122.804 -1.789 RESID 95 (A): HA 4.556 4.556 4.292 0.264 RESID 95 (A): C 177.789 177.789 177.526 0.263 RESID 95 (A): CA 51.612 51.612 53.045 -1.433 RESID 95 (A): CB 19.864 19.864 19.002 0.862 RESID 95 (A): H 7.159 7.159 7.455 -0.296 RESID 96 (K): N 120.570 120.570 120.323 0.247 RESID 96 (K): HA 3.883 3.883 4.396 -0.513 RESID 96 (K): C 174.077 174.077 174.195 -0.118 RESID 96 (K): CA 53.400 53.400 55.207 -1.807 RESID 96 (K): CB 32.224 32.224 32.064 0.160 RESID 96 (K): H 7.439 7.439 7.281 0.158 RESID 97 (P): HA 4.548 4.548 4.483 0.065 RESID 97 (P): C 177.275 177.275 177.335 -0.060 RESID 97 (P): CA 62.529 62.529 62.308 0.221 RESID 97 (P): CB 32.498 32.498 32.926 -0.428 RESID 98 (K): N 120.567 120.567 121.031 -0.464 RESID 98 (K): HA 3.842 3.842 3.874 -0.032 RESID 98 (K): C 178.098 178.098 178.703 -0.605 RESID 98 (K): CA 60.907 60.907 60.016 0.891 RESID 98 (K): CB 32.911 32.911 32.031 0.880 RESID 98 (K): H 8.627 8.627 8.679 -0.052 RESID 99 (D): N 117.836 117.836 116.299 1.537 RESID 99 (D): HA 4.491 4.491 4.570 -0.079 RESID 99 (D): C 178.051 178.051 178.555 -0.504 RESID 99 (D): CA 57.211 57.211 56.651 0.560 RESID 99 (D): CB 39.740 39.740 40.390 -0.650 RESID 99 (D): H 8.946 8.946 8.416 0.530 RESID 100 (E): N 120.622 120.622 120.775 -0.153 RESID 100 (E): HA 4.331 4.331 3.994 0.337 RESID 100 (E): C 178.194 178.194 178.546 -0.352 RESID 100 (E): CA 57.991 57.991 59.229 -1.238 RESID 100 (E): CB 31.097 31.097 29.218 1.879 RESID 100 (E): H 7.844 7.844 8.141 -0.297 RESID 101 (K): N 120.722 120.722 118.748 1.974 RESID 101 (K): HA 3.845 3.845 3.991 -0.146 RESID 101 (K): C 178.250 178.250 178.990 -0.740 RESID 101 (K): CA 60.617 60.617 59.808 0.809 RESID 101 (K): CB 32.857 32.857 32.402 0.455 RESID 101 (K): H 8.340 8.340 8.418 -0.078 RESID 102 (K): N 117.984 117.984 118.546 -0.562 RESID 102 (K): HA 4.118 4.118 4.159 -0.041 RESID 102 (K): C 179.027 179.027 178.923 0.104 RESID 102 (K): CA 59.678 59.678 58.579 1.099 RESID 102 (K): CB 32.471 32.471 32.065 0.406 RESID 102 (K): H 7.837 7.837 7.258 0.579 RESID 103 (S): N 113.241 113.241 116.748 -3.507 RESID 103 (S): HA 4.307 4.307 4.348 -0.041 RESID 103 (S): C 177.670 177.670 176.673 0.997 RESID 103 (S): CA 61.695 61.695 61.251 0.444 RESID 103 (S): CB 62.531 62.531 62.783 -0.252 RESID 103 (S): H 7.995 7.995 8.198 -0.203 RESID 104 (L): N 121.281 121.281 121.529 -0.248 RESID 104 (L): HA 4.242 4.242 3.963 0.279 RESID 104 (L): C 179.883 179.883 178.710 1.173 RESID 104 (L): CA 57.958 57.958 58.150 -0.192 RESID 104 (L): CB 41.934 41.934 41.680 0.254 RESID 104 (L): H 8.066 8.066 8.842 -0.776 RESID 105 (Q): N 122.396 122.396 118.266 4.130 RESID 105 (Q): HA 4.069 4.069 4.005 0.064 RESID 105 (Q): C 178.833 178.833 178.549 0.284 RESID 105 (Q): CA 59.586 59.586 59.060 0.526 RESID 105 (Q): CB 28.160 28.160 28.409 -0.249 RESID 105 (Q): H 8.965 8.965 7.782 1.183 RESID 106 (E): N 120.590 120.590 120.676 -0.086 RESID 106 (E): HA 4.138 4.138 4.153 -0.015 RESID 106 (E): C 179.631 179.631 178.871 0.760 RESID 106 (E): CA 59.582 59.582 58.870 0.712 RESID 106 (E): CB 29.476 29.476 28.652 0.824 RESID 106 (E): H 8.199 8.199 7.948 0.251 RESID 107 (L): N 119.888 119.888 121.205 -1.317 RESID 107 (L): HA 4.150 4.150 4.034 0.116 RESID 107 (L): C 179.661 179.661 179.161 0.500 RESID 107 (L): CA 57.706 57.706 58.008 -0.302 RESID 107 (L): CB 42.464 42.464 41.495 0.969 RESID 107 (L): H 7.953 7.953 8.513 -0.560 RESID 108 (T): N 115.260 115.260 114.886 0.374 RESID 108 (T): HA 4.299 4.299 4.023 0.276 RESID 108 (T): C 176.166 176.166 177.232 -1.066 RESID 108 (T): CA 67.673 67.673 67.035 0.638 RESID 108 (T): CB 67.465 67.465 68.105 -0.640 RESID 108 (T): H 8.645 8.645 8.373 0.272 RESID 109 (S): N 118.325 118.325 117.239 1.086 RESID 109 (S): HA 4.151 4.151 4.278 -0.127 RESID 109 (S): C 177.444 177.444 176.427 1.017 RESID 109 (S): CA 61.720 61.720 61.559 0.161 RESID 109 (S): CB 62.277 62.277 63.119 -0.842 RESID 109 (S): H 8.285 8.285 7.797 0.488 RESID 110 (K): N 122.423 122.423 122.837 -0.414 RESID 110 (K): HA 4.128 4.128 4.110 0.018 RESID 110 (K): C 178.884 178.884 178.940 -0.056 RESID 110 (K): CA 59.819 59.819 58.754 1.065 RESID 110 (K): CB 32.401 32.401 32.068 0.333 RESID 110 (K): H 7.582 7.582 8.204 -0.622 RESID 111 (L): N 120.270 120.270 120.311 -0.041 RESID 111 (L): HA 4.086 4.086 4.177 -0.091 RESID 111 (L): C 177.917 177.917 178.950 -1.033 RESID 111 (L): CA 57.832 57.832 57.953 -0.121 RESID 111 (L): CB 41.085 41.085 42.181 -1.096 RESID 111 (L): H 7.947 7.947 8.529 -0.582 RESID 112 (F): N 116.713 116.713 117.172 -0.459 RESID 112 (F): HA 4.296 4.296 4.273 0.023 RESID 112 (F): C 177.965 177.965 178.073 -0.108 RESID 112 (F): CA 62.640 62.640 61.064 1.576 RESID 112 (F): CB 37.213 37.213 38.384 -1.171 RESID 112 (F): H 8.697 8.697 8.133 0.564 RESID 113 (S): N 116.862 116.862 116.145 0.717 RESID 113 (S): HA 4.470 4.470 4.174 0.296 RESID 113 (S): C 176.759 176.759 176.869 -0.110 RESID 113 (S): CA 62.121 62.121 61.937 0.184 RESID 113 (S): CB 62.139 62.139 62.617 -0.478 RESID 113 (S): H 8.110 8.110 8.449 -0.339 RESID 114 (S): N 119.109 119.109 118.870 0.239 RESID 114 (S): HA 4.295 4.295 4.399 -0.104 RESID 114 (S): C 176.318 176.318 176.949 -0.631 RESID 114 (S): CA 62.939 62.939 62.089 0.850 RESID 114 (S): CB 63.178 63.178 63.022 0.156 RESID 114 (S): H 8.165 8.165 7.994 0.171 RESID 115 (I): N 123.838 123.838 123.207 0.631 RESID 115 (I): HA 3.641 3.641 3.583 0.058 RESID 115 (I): C 179.528 179.528 176.996 2.532 RESID 115 (I): CA 66.148 66.148 65.666 0.482 RESID 115 (I): CB 37.727 37.727 37.643 0.084 RESID 115 (I): H 8.135 8.135 7.902 0.233 RESID 116 (D): N 120.581 120.581 120.534 0.047 RESID 116 (D): HA 4.439 4.439 4.356 0.083 RESID 116 (D): C 179.669 179.669 178.643 1.026 RESID 116 (D): CA 57.699 57.699 57.831 -0.132 RESID 116 (D): CB 39.584 39.584 40.855 -1.271 RESID 116 (D): H 8.131 8.131 8.257 -0.126 RESID 117 (N): N 119.439 119.439 119.072 0.367 RESID 117 (N): HA 4.320 4.320 4.295 0.025 RESID 117 (N): C 177.334 177.334 177.210 0.124 RESID 117 (N): CA 55.653 55.653 55.952 -0.299 RESID 117 (N): CB 36.116 36.116 38.070 -1.954 RESID 117 (N): H 7.953 7.953 8.054 -0.101 RESID 118 (L): N 125.510 125.510 121.792 3.718 RESID 118 (L): HA 4.244 4.244 4.012 0.232 RESID 118 (L): C 176.811 176.811 177.871 -1.060 RESID 118 (L): CA 57.769 57.769 58.052 -0.283 RESID 118 (L): CB 40.877 40.877 42.091 -1.214 RESID 118 (L): H 8.352 8.352 8.037 0.315 RESID 119 (D): N 120.222 120.222 119.534 0.688 RESID 119 (D): HA 4.125 4.125 4.197 -0.072 RESID 119 (D): C 178.310 178.310 178.054 0.256 RESID 119 (D): CA 57.940 57.940 57.150 0.790 RESID 119 (D): CB 41.848 41.848 40.744 1.104 RESID 119 (D): H 8.579 8.579 8.434 0.145 RESID 120 (H): N 117.587 117.587 119.109 -1.522 RESID 120 (H): HA 4.115 4.115 4.233 -0.118 RESID 120 (H): C 176.573 176.573 177.637 -1.064 RESID 120 (H): CA 60.844 60.844 60.047 0.797 RESID 120 (H): CB 29.010 29.010 29.664 -0.654 RESID 120 (H): H 8.170 8.170 8.102 0.068 RESID 121 (A): N 121.398 121.398 121.028 0.370 RESID 121 (A): HA 3.994 3.994 4.082 -0.088 RESID 121 (A): C 178.239 178.239 178.820 -0.581 RESID 121 (A): CA 54.800 54.800 55.153 -0.353 RESID 121 (A): CB 17.844 17.844 18.364 -0.520 RESID 121 (A): H 8.168 8.168 8.262 -0.094 RESID 122 (A): N 117.609 117.609 121.440 -3.831 RESID 122 (A): HA 3.871 3.871 4.515 -0.644 RESID 122 (A): C 179.738 179.738 180.478 -0.740 RESID 122 (A): CA 54.459 54.459 55.317 -0.858 RESID 122 (A): CB 19.320 19.320 18.230 1.089 RESID 122 (A): H 7.822 7.822 8.139 -0.317 RESID 123 (K): N 122.148 122.148 118.339 3.809 RESID 123 (K): HA 3.811 3.811 4.342 -0.531 RESID 123 (K): C 178.828 178.828 178.180 0.648 RESID 123 (K): CA 59.565 59.565 58.693 0.872 RESID 123 (K): CB 32.068 32.068 32.691 -0.623 RESID 123 (K): H 8.062 8.062 8.199 -0.137 RESID 124 (I): N 108.686 108.686 118.674 -9.988 RESID 124 (I): HA 4.128 4.128 4.044 0.084 RESID 124 (I): C 174.838 174.838 174.276 0.562 RESID 124 (I): CA 61.063 61.063 59.960 1.103 RESID 124 (I): CB 37.200 37.200 37.619 -0.419 RESID 124 (I): H 7.457 7.457 7.717 -0.260 RESID 125 (K): N 120.011 120.011 116.609 3.402 RESID 125 (K): HA 4.294 4.294 3.268 1.026 RESID 125 (K): C 174.814 174.814 175.579 -0.765 RESID 125 (K): CA 55.940 55.940 57.103 -1.163 RESID 125 (K): CB 28.903 28.903 28.529 0.374 RESID 125 (K): H 7.121 7.121 7.499 -0.378 RESID 126 (S): N 111.274 111.274 116.322 -5.048 RESID 126 (S): HA 5.103 5.103 4.893 0.210 RESID 126 (S): C 173.482 173.482 173.962 -0.480 RESID 126 (S): CA 53.133 53.133 56.262 -3.129 RESID 126 (S): CB 63.518 63.518 63.894 -0.376 RESID 126 (S): H 7.274 7.274 8.312 -1.038 RESID 127 (P): HA 4.480 4.480 4.572 -0.092 RESID 127 (P): C 179.083 179.083 178.651 0.432 RESID 127 (P): CA 65.872 65.872 65.297 0.575 RESID 127 (P): CB 32.537 32.537 32.238 0.299 RESID 128 (T): N 109.654 109.654 110.942 -1.288 RESID 128 (T): HA 4.145 4.145 4.430 -0.285 RESID 128 (T): C 178.503 178.503 176.810 1.693 RESID 128 (T): CA 65.146 65.146 65.473 -0.327 RESID 128 (T): CB 67.844 67.844 67.846 -0.002 RESID 128 (T): H 7.833 7.833 8.597 -0.764 RESID 129 (E): N 122.672 122.672 122.277 0.395 RESID 129 (E): HA 4.096 4.096 4.348 -0.252 RESID 129 (E): C 178.122 178.122 178.129 -0.007 RESID 129 (E): CA 58.732 58.732 58.655 0.077 RESID 129 (E): CB 30.403 30.403 28.821 1.582 RESID 129 (E): H 8.077 8.077 7.781 0.296 RESID 130 (A): N 122.154 122.154 123.752 -1.598 RESID 130 (A): HA 4.060 4.060 4.223 -0.163 RESID 130 (A): C 179.145 179.145 179.585 -0.440 RESID 130 (A): CA 55.514 55.514 55.688 -0.174 RESID 130 (A): CB 18.188 18.188 18.631 -0.443 RESID 130 (A): H 8.733 8.733 8.090 0.643 RESID 131 (E): N 117.714 117.714 118.308 -0.594 RESID 131 (E): HA 4.073 4.073 4.113 -0.040 RESID 131 (E): C 179.714 179.714 179.274 0.440 RESID 131 (E): CA 60.181 60.181 59.571 0.610 RESID 131 (E): CB 29.454 29.454 29.532 -0.078 RESID 131 (E): H 8.348 8.348 8.550 -0.202 RESID 132 (K): N 120.922 120.922 120.690 0.232 RESID 132 (K): HA 4.042 4.042 4.047 -0.005 RESID 132 (K): C 180.047 180.047 179.319 0.728 RESID 132 (K): CA 59.034 59.034 59.159 -0.125 RESID 132 (K): CB 32.176 32.176 32.149 0.027 RESID 132 (K): H 7.595 7.595 7.636 -0.041 RESID 133 (Y): N 116.687 116.687 119.024 -2.337 RESID 133 (Y): HA 4.475 4.475 4.287 0.188 RESID 133 (Y): C 179.167 179.167 178.081 1.086 RESID 133 (Y): CA 62.581 62.581 61.274 1.307 RESID 133 (Y): CB 36.957 36.957 38.282 -1.325 RESID 133 (Y): H 8.568 8.568 8.004 0.564 RESID 134 (Y): N 126.966 126.966 122.684 4.282 RESID 134 (Y): HA 4.180 4.180 4.439 -0.259 RESID 134 (Y): C 176.382 176.382 178.026 -1.644 RESID 134 (Y): CA 63.329 63.329 60.557 2.772 RESID 134 (Y): CB 38.054 38.054 38.487 -0.433 RESID 134 (Y): H 9.591 9.591 8.724 0.867 RESID 135 (G): N 106.437 106.437 106.268 0.169 RESID 135 (G): C 177.239 177.239 175.979 1.260 RESID 135 (G): CA 47.426 47.426 46.837 0.590 RESID 135 (G): H 8.182 8.182 8.506 -0.324 RESID 136 (Q): N 119.338 119.338 121.217 -1.879 RESID 136 (Q): HA 4.150 4.150 3.942 0.208 RESID 136 (Q): C 177.682 177.682 178.560 -0.878 RESID 136 (Q): CA 59.093 59.093 59.111 -0.018 RESID 136 (Q): CB 28.789 28.789 28.807 -0.018 RESID 136 (Q): H 7.615 7.615 7.856 -0.241 RESID 137 (T): N 118.566 118.566 114.205 4.361 RESID 137 (T): HA 4.131 4.131 4.116 0.015 RESID 137 (T): C 177.307 177.307 176.502 0.805 RESID 137 (T): CA 68.317 68.317 65.817 2.499 RESID 137 (T): CB 67.191 67.191 68.085 -0.894 RESID 137 (T): H 8.053 8.053 8.234 -0.181 RESID 138 (V): N 121.457 121.457 122.795 -1.338 RESID 138 (V): HA 3.191 3.191 3.506 -0.315 RESID 138 (V): C 177.718 177.718 177.622 0.096 RESID 138 (V): CA 67.231 67.231 67.511 -0.280 RESID 138 (V): CB 31.430 31.430 30.713 0.717 RESID 138 (V): H 8.324 8.324 8.156 0.168 RESID 139 (S): N 113.316 113.316 114.901 -1.585 RESID 139 (S): HA 4.189 4.189 4.056 0.133 RESID 139 (S): C 177.385 177.385 176.780 0.605 RESID 139 (S): CA 61.748 61.748 62.167 -0.419 RESID 139 (S): CB 62.475 62.475 62.745 -0.270 RESID 139 (S): H 7.481 7.481 7.693 -0.212 RESID 140 (N): N 119.386 119.386 120.591 -1.205 RESID 140 (N): HA 4.546 4.546 4.834 -0.288 RESID 140 (N): C 178.003 178.003 178.032 -0.029 RESID 140 (N): CA 55.941 55.941 56.009 -0.068 RESID 140 (N): CB 38.909 38.909 38.613 0.296 RESID 140 (N): H 8.467 8.467 8.136 0.331 RESID 141 (I): N 123.371 123.371 120.444 2.927 RESID 141 (I): HA 3.549 3.549 3.716 -0.167 RESID 141 (I): C 177.242 177.242 177.587 -0.345 RESID 141 (I): CA 65.195 65.195 64.450 0.745 RESID 141 (I): CB 36.316 36.316 36.851 -0.535 RESID 141 (I): H 9.189 9.189 8.552 0.637 RESID 142 (N): N 119.151 119.151 119.079 0.072 RESID 142 (N): HA 4.445 4.445 4.377 0.068 RESID 142 (N): C 178.762 178.762 177.650 1.112 RESID 142 (N): CA 56.454 56.454 57.056 -0.602 RESID 142 (N): CB 37.264 37.264 38.599 -1.335 RESID 142 (N): H 8.288 8.288 7.979 0.309 RESID 143 (E): N 119.853 119.853 120.516 -0.663 RESID 143 (E): HA 4.145 4.145 4.050 0.095 RESID 143 (E): C 179.037 179.037 179.346 -0.309 RESID 143 (E): CA 59.643 59.643 59.450 0.193 RESID 143 (E): CB 29.635 29.635 29.695 -0.060 RESID 143 (E): H 7.800 7.800 8.298 -0.498 RESID 144 (V): N 119.901 119.901 120.051 -0.150 RESID 144 (V): HA 3.491 3.491 3.703 -0.212 RESID 144 (V): C 177.908 177.908 178.018 -0.110 RESID 144 (V): CA 66.941 66.941 66.126 0.815 RESID 144 (V): CB 31.571 31.571 31.839 -0.268 RESID 144 (V): H 7.919 7.919 8.071 -0.152 RESID 145 (L): N 118.426 118.426 119.911 -1.485 RESID 145 (L): HA 3.916 3.916 3.989 -0.073 RESID 145 (L): C 180.097 180.097 177.975 2.122 RESID 145 (L): CA 58.156 58.156 57.690 0.466 RESID 145 (L): CB 40.967 40.967 41.700 -0.733 RESID 145 (L): H 8.982 8.982 8.094 0.888 RESID 146 (A): N 119.677 119.677 119.766 -0.089 RESID 146 (A): HA 4.194 4.194 4.080 0.114 RESID 146 (A): C 179.476 179.476 180.276 -0.800 RESID 146 (A): CA 54.735 54.735 54.847 -0.112 RESID 146 (A): CB 17.929 17.929 18.435 -0.506 RESID 146 (A): H 7.513 7.513 7.928 -0.415 RESID 147 (K): N 116.071 116.071 118.063 -1.992 RESID 147 (K): HA 4.381 4.381 4.167 0.214 RESID 147 (K): C 177.596 177.596 177.749 -0.153 RESID 147 (K): CA 55.357 55.357 58.189 -2.832 RESID 147 (K): CB 32.716 32.716 32.470 0.246 RESID 147 (K): H 7.600 7.600 7.504 0.096 RESID 148 (L): N 119.200 119.200 118.300 0.900 RESID 148 (L): HA 4.197 4.197 4.323 -0.126 RESID 148 (L): C 177.001 177.001 177.406 -0.405 RESID 148 (L): CA 55.952 55.952 54.411 1.541 RESID 148 (L): CB 42.332 42.332 41.420 0.912 RESID 148 (L): H 7.664 7.664 7.798 -0.134 N HA C CA CB H RESID 3 (R): 1.205 -0.154 0.384 -0.723 2.363 0.154 RESID 4 (P): ----- -0.212 1.618 -0.107 0.728 ----- RESID 5 (I): -1.712 -0.251 2.506 0.155 -3.224 0.554 RESID 6 (V): -2.210 -0.320 1.645 0.258 -0.059 -0.094 RESID 7 (V): 0.533 -0.303 0.909 1.041 -1.951 0.392 RESID 8 (G): 1.073 ----- -2.431 -1.199 ----- -0.318 RESID 9 (P): ----- ----- -0.780 -0.346 -0.215 ----- RESID 10 (P): ----- ----- -1.381 -0.498 -0.744 ----- RESID 11 (P): ----- ----- -0.953 -0.414 -0.446 ----- RESID 12 (P): ----- -0.086 0.171 0.366 -0.783 ----- RESID 13 (L): 2.843 0.113 0.230 -0.719 -0.054 0.112 RESID 14 (S): 3.469 -0.107 1.772 0.797 -0.839 0.641 RESID 15 (G): 0.647 ----- 1.247 0.501 ----- -0.691 RESID 16 (G): 1.550 ----- 0.717 -0.040 ----- 0.071 RESID 17 (L): 3.278 0.414 0.338 -1.246 -0.835 0.001 RESID 18 (P): ----- -0.147 1.735 0.657 -0.771 ----- RESID 19 (G): 0.931 ----- 0.551 -0.627 ----- 0.575 RESID 20 (T): -1.797 0.166 -0.591 -1.569 0.854 -0.318 RESID 21 (E): 2.117 0.157 -0.014 -0.855 -0.056 0.215 RESID 22 (N): 5.387 -0.140 0.253 0.297 -1.234 0.777 RESID 23 (S): -2.682 0.043 -0.438 -1.331 0.425 -0.398 RESID 24 (D): 1.828 -0.099 -0.376 0.968 0.962 0.297 RESID 25 (Q): 0.851 0.062 -0.381 -1.486 0.247 0.319 RESID 26 (A): 4.359 0.368 1.531 0.173 0.736 0.224 RESID 27 (R): -0.458 0.185 0.188 -0.233 1.810 0.041 RESID 28 (D): -4.173 0.200 0.441 -1.177 0.069 0.338 RESID 29 (G): 3.128 ----- -0.858 -0.030 ----- -0.188 RESID 30 (T): -0.848 0.205 0.161 -1.169 0.567 0.216 RESID 31 (L): 0.600 -0.201 0.667 1.861 0.234 0.355 RESID 32 (P): ----- -0.076 -1.306 0.957 -0.941 ----- RESID 33 (Y): -1.856 0.428 -1.506 -3.490 -0.347 -0.582 RESID 34 (T): 4.860 0.471 -1.778 -3.359 2.324 -0.537 RESID 35 (K): 1.966 -0.058 ----- -2.632 0.164 -0.132 RESID 36 (D): ----- -0.099 -0.133 1.448 2.078 -0.657 RESID 37 (R): -1.042 -0.202 -0.711 1.504 0.866 1.318 RESID 38 (F): 0.747 -0.140 2.384 2.583 0.668 0.046 RESID 39 (Y): 2.154 -0.515 4.113 1.134 3.620 0.084 RESID 40 (L): -0.809 -0.232 ----- 3.270 -1.525 1.510 RESID 41 (Q): ----- ----- -0.297 -1.414 0.962 ----- RESID 42 (P): ----- 0.238 0.882 -0.293 0.227 ----- RESID 43 (L): -2.310 0.160 -0.679 0.607 0.543 0.345 RESID 44 (P): ----- ----- -1.054 -0.156 -0.629 ----- RESID 45 (P): ----- -0.273 -0.110 1.413 0.459 ----- RESID 46 (T): 2.799 -0.114 0.011 1.372 -0.425 0.506 RESID 47 (E): 0.487 -0.063 0.795 1.178 0.861 -0.035 RESID 48 (A): 3.904 -0.083 0.706 0.750 -0.153 1.257 RESID 49 (A): -1.978 -0.147 -0.890 0.418 -0.444 0.325 RESID 50 (Q): -3.704 0.074 -0.149 -1.287 -0.815 -0.913 RESID 51 (R): 3.113 -0.221 -0.400 0.721 -0.758 0.267 RESID 52 (A): -0.591 -0.123 0.081 -0.929 -1.362 0.628 RESID 53 (K): -1.282 -0.319 1.101 1.214 -0.187 -0.795 RESID 54 (V): -0.147 -0.065 1.383 0.643 -0.695 -0.665 RESID 55 (S): 2.459 -0.070 -0.428 0.132 -0.744 0.259 RESID 56 (A): -2.631 -0.204 -0.396 0.391 -0.317 0.632 RESID 57 (S): -0.329 0.185 0.658 0.017 0.118 0.419 RESID 58 (E): 1.045 0.009 1.627 0.518 3.204 0.571 RESID 59 (I): 2.160 -0.047 -0.269 1.475 -1.314 0.731 RESID 60 (L): -1.465 0.022 2.316 0.609 -0.596 0.168 RESID 61 (N): -1.718 0.230 -0.853 -0.550 0.224 0.028 RESID 62 (V): -8.380 0.625 0.165 -1.152 0.478 0.275 RESID 63 (K): 2.876 -0.474 -1.829 -0.024 -0.247 -0.416 RESID 64 (Q): -3.567 0.115 -0.701 -0.396 -1.493 -0.194 RESID 65 (F): -2.721 0.235 1.254 -1.730 0.270 -0.848 RESID 66 (I): 1.950 0.153 -2.290 2.222 1.221 -0.018 RESID 67 (D): -5.973 -0.218 -0.643 1.270 -1.550 -0.469 RESID 68 (R): -4.676 0.239 -1.663 -1.732 0.670 -0.516 RESID 69 (K): 4.112 1.694 -0.874 0.184 -0.619 -0.084 RESID 70 (A): 1.821 0.376 -0.189 -1.856 0.035 0.525 RESID 71 (W): -2.781 -0.255 -1.296 0.465 0.316 -0.449 RESID 72 (P): ----- ----- 1.665 1.404 -1.617 ----- RESID 74 (L): ----- -0.072 ----- -3.223 1.346 -0.402 RESID 75 (Q): -5.872 0.025 -0.451 2.896 ----- -0.263 RESID 76 (N): 5.194 -0.051 2.414 2.601 -1.797 0.016 RESID 77 (D): 1.059 0.134 -0.366 0.761 1.397 0.444 RESID 78 (L): -2.093 -0.092 -0.140 0.407 1.185 0.212 RESID 79 (R): -3.450 -0.014 0.718 0.083 0.034 0.495 RESID 80 (L): 0.496 -0.153 -0.091 -0.348 0.700 -1.022 RESID 81 (R): -3.156 -0.128 0.815 -1.372 -0.646 0.707 RESID 82 (A): -2.118 0.099 -0.066 0.570 0.591 0.891 RESID 83 (S): -1.397 0.215 3.893 -0.360 -0.279 -0.340 RESID 84 (Y): -9.803 -1.022 -1.789 -2.613 3.354 -0.574 RESID 85 (L): 0.293 -0.340 -1.302 1.505 -0.070 -0.102 RESID 86 (R): -4.291 0.071 -0.539 1.219 0.584 -0.213 RESID 87 (Y): -1.615 0.122 -1.081 -3.431 1.166 0.412 RESID 88 (D): 1.034 0.088 -0.297 0.743 1.242 0.103 RESID 89 (L): -3.141 -0.068 0.030 1.328 0.477 0.027 RESID 90 (K): -1.208 -0.076 1.680 1.395 -0.165 0.318 RESID 91 (T): 2.451 -0.398 2.839 1.270 -0.844 -0.145 RESID 92 (V): -4.073 -0.491 0.356 0.884 0.955 -0.188 RESID 93 (I): 4.251 -0.406 0.708 2.433 1.291 1.010 RESID 94 (S): -4.026 0.103 -1.726 0.509 -0.334 -0.073 RESID 95 (A): -1.789 0.264 0.263 -1.433 0.862 -0.296 RESID 96 (K): 0.247 -0.513 -0.118 -1.807 0.160 0.158 RESID 97 (P): ----- 0.065 -0.060 0.221 -0.428 ----- RESID 98 (K): -0.464 -0.032 -0.605 0.891 0.880 -0.052 RESID 99 (D): 1.537 -0.079 -0.504 0.560 -0.650 0.530 RESID 100 (E): -0.153 0.337 -0.352 -1.238 1.879 -0.297 RESID 101 (K): 1.974 -0.146 -0.740 0.809 0.455 -0.078 RESID 102 (K): -0.562 -0.041 0.104 1.099 0.406 0.579 RESID 103 (S): -3.507 -0.041 0.997 0.444 -0.252 -0.203 RESID 104 (L): -0.248 0.279 1.173 -0.192 0.254 -0.776 RESID 105 (Q): 4.130 0.064 0.284 0.526 -0.249 1.183 RESID 106 (E): -0.086 -0.015 0.760 0.712 0.824 0.251 RESID 107 (L): -1.317 0.116 0.500 -0.302 0.969 -0.560 RESID 108 (T): 0.374 0.276 -1.066 0.638 -0.640 0.272 RESID 109 (S): 1.086 -0.127 1.017 0.161 -0.842 0.488 RESID 110 (K): -0.414 0.018 -0.056 1.065 0.333 -0.622 RESID 111 (L): -0.041 -0.091 -1.033 -0.121 -1.096 -0.582 RESID 112 (F): -0.459 0.023 -0.108 1.576 -1.171 0.564 RESID 113 (S): 0.717 0.296 -0.110 0.184 -0.478 -0.339 RESID 114 (S): 0.239 -0.104 -0.631 0.850 0.156 0.171 RESID 115 (I): 0.631 0.058 2.532 0.482 0.084 0.233 RESID 116 (D): 0.047 0.083 1.026 -0.132 -1.271 -0.126 RESID 117 (N): 0.367 0.025 0.124 -0.299 -1.954 -0.101 RESID 118 (L): 3.718 0.232 -1.060 -0.283 -1.214 0.315 RESID 119 (D): 0.688 -0.072 0.256 0.790 1.104 0.145 RESID 120 (H): -1.522 -0.118 -1.064 0.797 -0.654 0.068 RESID 121 (A): 0.370 -0.088 -0.581 -0.353 -0.520 -0.094 RESID 122 (A): -3.831 -0.644 -0.740 -0.858 1.089 -0.317 RESID 123 (K): 3.809 -0.531 0.648 0.872 -0.623 -0.137 RESID 124 (I): -9.988 0.084 0.562 1.103 -0.419 -0.260 RESID 125 (K): 3.402 1.026 -0.765 -1.163 0.374 -0.378 RESID 126 (S): -5.048 0.210 -0.480 -3.129 -0.376 -1.038 RESID 127 (P): ----- -0.092 0.432 0.575 0.299 ----- RESID 128 (T): -1.288 -0.285 1.693 -0.327 -0.002 -0.764 RESID 129 (E): 0.395 -0.252 -0.007 0.077 1.582 0.296 RESID 130 (A): -1.598 -0.163 -0.440 -0.174 -0.443 0.643 RESID 131 (E): -0.594 -0.040 0.440 0.610 -0.078 -0.202 RESID 132 (K): 0.232 -0.005 0.728 -0.125 0.027 -0.041 RESID 133 (Y): -2.337 0.188 1.086 1.307 -1.325 0.564 RESID 134 (Y): 4.282 -0.259 -1.644 2.772 -0.433 0.867 RESID 135 (G): 0.169 ----- 1.260 0.590 ----- -0.324 RESID 136 (Q): -1.879 0.208 -0.878 -0.018 -0.018 -0.241 RESID 137 (T): 4.361 0.015 0.805 2.499 -0.894 -0.181 RESID 138 (V): -1.338 -0.315 0.096 -0.280 0.717 0.168 RESID 139 (S): -1.585 0.133 0.605 -0.419 -0.270 -0.212 RESID 140 (N): -1.205 -0.288 -0.029 -0.068 0.296 0.331 RESID 141 (I): 2.927 -0.167 -0.345 0.745 -0.535 0.637 RESID 142 (N): 0.072 0.068 1.112 -0.602 -1.335 0.309 RESID 143 (E): -0.663 0.095 -0.309 0.193 -0.060 -0.498 RESID 144 (V): -0.150 -0.212 -0.110 0.815 -0.268 -0.152 RESID 145 (L): -1.485 -0.073 2.122 0.466 -0.733 0.888 RESID 146 (A): -0.089 0.114 -0.800 -0.112 -0.506 -0.415 RESID 147 (K): -1.992 0.214 -0.153 -2.832 0.246 0.096 RESID 148 (L): 0.900 -0.126 -0.405 1.541 0.912 -0.134 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 130 Average Difference: 0.231 +/- 2.822 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 146 Average Difference: 0.009 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 143 Average Difference: -0.141 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 146 Average Difference: -0.116 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 139 Average Difference: -0.024 +/- 1.046 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 132 Average Difference: -0.056 +/- 0.491 ppm