For BMRB entry 18277: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 119.866 1.595 RESID 1 (M): HA 4.581 4.581 4.552 0.029 RESID 1 (M): C 175.184 175.184 176.404 -1.220 RESID 1 (M): CA 55.447 55.447 55.024 0.423 RESID 1 (M): CB 34.107 34.107 33.749 0.358 RESID 1 (M): H 8.431 8.431 8.413 0.018 RESID 2 (L): N 123.575 123.575 124.148 -0.573 RESID 2 (L): HA 4.470 4.470 4.172 0.298 RESID 2 (L): C 176.479 176.479 177.031 -0.552 RESID 2 (L): CA 54.544 54.544 55.584 -1.040 RESID 2 (L): CB 43.200 43.200 42.006 1.194 RESID 2 (L): H 8.678 8.678 7.760 0.918 RESID 3 (T): N 119.326 119.326 116.953 2.373 RESID 3 (T): HA 4.398 4.398 4.681 -0.283 RESID 3 (T): C 173.920 173.920 175.511 -1.591 RESID 3 (T): CA 61.025 61.025 60.468 0.557 RESID 3 (T): CB 71.090 71.090 70.434 0.656 RESID 3 (T): H 8.541 8.541 7.602 0.939 RESID 4 (L): N 122.107 122.107 119.790 2.317 RESID 4 (L): HA 3.288 3.288 3.458 -0.170 RESID 4 (L): CA 59.092 59.092 58.158 0.934 RESID 4 (L): CB 38.806 38.806 38.949 -0.143 RESID 4 (L): H 8.777 8.777 8.570 0.207 RESID 5 (P): HA 4.346 4.346 4.368 -0.022 RESID 5 (P): C 179.812 179.812 178.050 1.762 RESID 5 (P): CA 66.260 66.260 65.031 1.229 RESID 5 (P): CB 31.059 31.059 31.062 -0.003 RESID 6 (E): N 117.744 117.744 116.676 1.068 RESID 6 (E): HA 4.026 4.026 4.256 -0.230 RESID 6 (E): C 178.359 178.359 176.935 1.424 RESID 6 (E): CA 59.103 59.103 57.949 1.154 RESID 6 (E): CB 30.270 30.270 30.237 0.033 RESID 6 (E): H 7.088 7.088 7.765 -0.677 RESID 7 (Y): N 120.825 120.825 117.908 2.917 RESID 7 (Y): HA 3.895 3.895 4.420 -0.525 RESID 7 (Y): C 176.641 176.641 176.974 -0.333 RESID 7 (Y): CA 61.519 61.519 59.437 2.082 RESID 7 (Y): CB 37.727 37.727 39.208 -1.481 RESID 7 (Y): H 8.310 8.310 7.705 0.605 RESID 8 (N): N 118.086 118.086 118.820 -0.734 RESID 8 (N): HA 4.318 4.318 4.065 0.253 RESID 8 (N): C 179.060 179.060 177.572 1.488 RESID 8 (N): CA 55.774 55.774 55.326 0.448 RESID 8 (N): CB 38.309 38.309 37.946 0.363 RESID 8 (N): H 8.791 8.791 8.423 0.368 RESID 9 (E): N 120.057 120.057 119.717 0.340 RESID 9 (E): HA 4.113 4.113 4.156 -0.043 RESID 9 (E): C 177.853 177.853 177.171 0.682 RESID 9 (E): CA 58.506 58.506 58.474 0.032 RESID 9 (E): CB 29.641 29.641 29.567 0.074 RESID 9 (E): H 8.013 8.013 8.277 -0.264 RESID 10 (Q): N 116.468 116.468 116.537 -0.069 RESID 10 (Q): HA 4.450 4.450 4.528 -0.078 RESID 10 (Q): C 177.470 177.470 176.178 1.292 RESID 10 (Q): CA 56.997 56.997 54.887 2.110 RESID 10 (Q): CB 30.725 30.725 29.638 1.087 RESID 10 (Q): H 7.488 7.488 7.343 0.145 RESID 11 (I): N 124.393 124.393 122.452 1.941 RESID 11 (I): HA 3.828 3.828 3.744 0.084 RESID 11 (I): CA 63.506 63.506 65.928 -2.422 RESID 11 (I): CB 34.258 34.258 35.569 -1.311 RESID 11 (I): H 7.605 7.605 7.169 0.436 RESID 12 (P): HA 4.237 4.237 4.458 -0.221 RESID 12 (P): C 179.113 179.113 177.308 1.805 RESID 12 (P): CA 66.427 66.427 64.259 2.168 RESID 12 (P): CB 31.077 31.077 30.829 0.248 RESID 13 (N): N 115.499 115.499 118.524 -3.025 RESID 13 (N): HA 4.592 4.592 4.676 -0.084 RESID 13 (N): C 178.208 178.208 177.234 0.974 RESID 13 (N): CA 55.791 55.791 55.093 0.698 RESID 13 (N): CB 38.044 38.044 38.131 -0.087 RESID 13 (N): H 7.793 7.793 7.917 -0.124 RESID 14 (V): N 121.205 121.205 121.381 -0.176 RESID 14 (V): HA 3.700 3.700 3.793 -0.093 RESID 14 (V): C 176.999 176.999 177.440 -0.441 RESID 14 (V): CA 66.544 66.544 65.978 0.566 RESID 14 (V): CB 31.425 31.425 31.551 -0.126 RESID 14 (V): H 7.704 7.704 7.813 -0.109 RESID 15 (R): N 121.067 121.067 119.043 2.024 RESID 15 (R): HA 3.714 3.714 4.082 -0.368 RESID 15 (R): C 178.150 178.150 178.239 -0.089 RESID 15 (R): CA 60.520 60.520 59.681 0.839 RESID 15 (R): CB 30.215 30.215 29.434 0.781 RESID 15 (R): H 8.855 8.855 7.756 1.099 RESID 16 (S): N 112.741 112.741 116.514 -3.773 RESID 16 (S): HA 4.245 4.245 4.274 -0.029 RESID 16 (S): C 177.177 177.177 176.134 1.043 RESID 16 (S): CA 61.756 61.756 61.294 0.462 RESID 16 (S): CB 62.785 62.785 62.810 -0.025 RESID 16 (S): H 7.987 7.987 7.680 0.307 RESID 17 (L): N 122.703 122.703 117.761 4.942 RESID 17 (L): HA 4.257 4.257 4.547 -0.290 RESID 17 (L): C 179.350 179.350 178.948 0.402 RESID 17 (L): CA 58.484 58.484 57.135 1.349 RESID 17 (L): CB 42.475 42.475 41.261 1.214 RESID 17 (L): H 7.728 7.728 7.598 0.130 RESID 18 (L): N 116.536 116.536 122.670 -6.134 RESID 18 (L): HA 4.231 4.231 4.312 -0.081 RESID 18 (L): C 178.556 178.556 178.748 -0.192 RESID 18 (L): CA 57.275 57.275 57.511 -0.236 RESID 18 (L): CB 41.716 41.716 41.019 0.697 RESID 18 (L): H 8.367 8.367 8.812 -0.445 RESID 19 (T): N 111.172 111.172 111.746 -0.574 RESID 19 (T): HA 4.072 4.072 3.950 0.122 RESID 19 (T): C 175.433 175.433 175.952 -0.519 RESID 19 (T): CA 65.421 65.421 65.557 -0.136 RESID 19 (T): CB 69.541 69.541 68.557 0.984 RESID 19 (T): H 7.926 7.926 8.089 -0.163 RESID 20 (K): N 117.696 117.696 119.393 -1.697 RESID 20 (K): HA 4.351 4.351 4.002 0.349 RESID 20 (K): C 176.229 176.229 177.281 -1.052 RESID 20 (K): CA 56.514 56.514 57.348 -0.834 RESID 20 (K): CB 32.349 32.349 32.297 0.051 RESID 20 (K): H 7.350 7.350 7.926 -0.576 RESID 21 (W): N 123.258 123.258 121.370 1.888 RESID 21 (W): HA 4.768 4.768 3.739 1.029 RESID 21 (W): C 177.333 177.333 176.555 0.778 RESID 21 (W): CA 54.466 54.466 56.949 -2.482 RESID 21 (W): CB 28.882 28.882 28.641 0.241 RESID 21 (W): H 7.710 7.710 7.231 0.479 RESID 22 (A): N 133.336 133.336 127.798 5.538 RESID 22 (A): HA 4.146 4.146 4.229 -0.083 RESID 22 (A): C 177.467 177.467 177.549 -0.082 RESID 22 (A): CA 54.855 54.855 52.879 1.976 RESID 22 (A): CB 18.964 18.964 19.433 -0.469 RESID 22 (A): H 9.658 9.658 8.890 0.768 RESID 23 (K): N 111.352 111.352 117.323 -5.971 RESID 23 (K): HA 4.000 4.000 4.088 -0.088 RESID 23 (K): C 175.467 175.467 176.404 -0.937 RESID 23 (K): CA 56.522 56.522 57.516 -0.994 RESID 23 (K): CB 33.306 33.306 32.416 0.890 RESID 23 (K): H 5.756 5.756 7.970 -2.214 RESID 24 (V): N 119.937 119.937 119.229 0.708 RESID 24 (V): HA 3.378 3.378 3.674 -0.296 RESID 24 (V): C 175.634 175.634 175.413 0.221 RESID 24 (V): CA 64.463 64.463 63.703 0.760 RESID 24 (V): CB 32.021 32.021 30.939 1.082 RESID 24 (V): H 7.179 7.179 7.350 -0.171 RESID 25 (E): N 127.218 127.218 128.567 -1.349 RESID 25 (E): HA 4.408 4.408 4.344 0.064 RESID 25 (E): C 176.448 176.448 176.077 0.371 RESID 25 (E): CA 56.976 56.976 56.464 0.512 RESID 25 (E): CB 31.406 31.406 31.551 -0.145 RESID 25 (E): H 9.017 9.017 8.522 0.495 RESID 26 (R): N 117.397 117.397 119.739 -2.342 RESID 26 (R): HA 4.527 4.527 4.557 -0.030 RESID 26 (R): C 173.508 173.508 174.385 -0.877 RESID 26 (R): CA 56.216 56.216 55.132 1.084 RESID 26 (R): CB 33.963 33.963 32.764 1.199 RESID 26 (R): H 7.521 7.521 7.424 0.097 RESID 27 (I): N 123.297 123.297 124.323 -1.026 RESID 27 (I): HA 4.681 4.681 4.383 0.298 RESID 27 (I): C 173.872 173.872 174.286 -0.414 RESID 27 (I): CA 61.090 61.090 60.467 0.623 RESID 27 (I): CB 40.685 40.685 38.528 2.157 RESID 27 (I): H 8.662 8.662 8.473 0.189 RESID 28 (Q): N 125.810 125.810 127.077 -1.267 RESID 28 (Q): HA 4.752 4.752 4.679 0.073 RESID 28 (Q): C 174.329 174.329 173.681 0.648 RESID 28 (Q): CA 54.069 54.069 54.396 -0.327 RESID 28 (Q): CB 32.942 32.942 33.084 -0.142 RESID 28 (Q): H 9.282 9.282 8.185 1.097 RESID 29 (D): N 125.001 125.001 123.566 1.435 RESID 29 (D): HA 4.886 4.886 4.742 0.144 RESID 29 (D): C 175.522 175.522 175.108 0.414 RESID 29 (D): CA 55.456 55.456 52.938 2.518 RESID 29 (D): CB 41.323 41.323 42.691 -1.368 RESID 29 (D): H 8.666 8.666 8.438 0.228 RESID 30 (V): N 116.978 116.978 118.094 -1.116 RESID 30 (V): HA 4.644 4.644 4.551 0.093 RESID 30 (V): C 175.448 175.448 175.146 0.302 RESID 30 (V): CA 59.178 59.178 58.987 0.191 RESID 30 (V): CB 35.124 35.124 35.208 -0.084 RESID 30 (V): H 7.784 7.784 7.907 -0.123 RESID 31 (Q): N 121.763 121.763 119.292 2.471 RESID 31 (Q): HA 4.033 4.033 4.414 -0.381 RESID 31 (Q): C 176.620 176.620 175.240 1.380 RESID 31 (Q): CA 58.183 58.183 57.112 1.071 RESID 31 (Q): CB 28.042 28.042 28.380 -0.338 RESID 31 (Q): H 8.515 8.515 8.603 -0.088 RESID 32 (D): N 121.199 121.199 118.439 2.760 RESID 32 (D): HA 4.975 4.975 4.851 0.124 RESID 32 (D): C 176.998 176.998 175.243 1.755 RESID 32 (D): CA 55.528 55.528 53.819 1.710 RESID 32 (D): CB 40.659 40.659 41.316 -0.658 RESID 32 (D): H 9.134 9.134 7.983 1.151 RESID 33 (G): N 106.691 106.691 106.571 0.120 RESID 33 (G): C 171.453 171.453 172.163 -0.710 RESID 33 (G): CA 47.365 47.365 45.541 1.824 RESID 33 (G): H 8.104 8.104 7.652 0.452 RESID 34 (L): N 119.801 119.801 121.154 -1.353 RESID 34 (L): HA 5.283 5.283 4.822 0.461 RESID 34 (L): C 174.568 174.568 173.939 0.629 RESID 34 (L): CA 53.568 53.568 55.239 -1.671 RESID 34 (L): CB 49.272 49.272 46.778 2.494 RESID 34 (L): H 8.491 8.491 7.881 0.610 RESID 35 (Q): N 121.349 121.349 121.864 -0.515 RESID 35 (Q): HA 5.217 5.217 5.385 -0.168 RESID 35 (Q): C 174.530 174.530 174.054 0.476 RESID 35 (Q): CA 54.764 54.764 54.261 0.503 RESID 35 (Q): CB 31.480 31.480 31.060 0.420 RESID 35 (Q): H 8.992 8.992 8.888 0.104 RESID 36 (L): N 126.882 126.882 126.725 0.157 RESID 36 (L): HA 5.358 5.358 4.724 0.634 RESID 36 (L): C 174.519 174.519 175.489 -0.970 RESID 36 (L): CA 54.931 54.931 53.692 1.239 RESID 36 (L): CB 45.251 45.251 44.525 0.726 RESID 36 (L): H 9.826 9.826 8.252 1.574 RESID 37 (D): N 122.748 122.748 122.017 0.731 RESID 37 (D): HA 5.449 5.449 5.226 0.223 RESID 37 (D): C 175.197 175.197 175.168 0.029 RESID 37 (D): CA 53.379 53.379 52.910 0.469 RESID 37 (D): CB 42.062 42.062 41.877 0.185 RESID 37 (D): H 8.556 8.556 8.118 0.438 RESID 38 (V): N 124.835 124.835 124.890 -0.055 RESID 38 (V): HA 4.141 4.141 3.794 0.347 RESID 38 (V): C 174.081 174.081 174.522 -0.441 RESID 38 (V): CA 60.442 60.442 60.909 -0.467 RESID 38 (V): CB 34.594 34.594 31.362 3.232 RESID 38 (V): H 9.495 9.495 8.106 1.389 RESID 39 (R): N 131.221 131.221 128.107 3.114 RESID 39 (R): HA 4.516 4.516 4.480 0.036 RESID 39 (R): C 174.144 174.144 175.949 -1.805 RESID 39 (R): CA 53.504 53.504 54.573 -1.069 RESID 39 (R): CB 28.119 28.119 29.157 -1.038 RESID 39 (R): H 9.046 9.046 8.345 0.701 RESID 40 (L): N 129.501 129.501 125.035 4.466 RESID 40 (L): HA 4.026 4.026 4.064 -0.038 RESID 40 (L): C 176.934 176.934 177.300 -0.366 RESID 40 (L): CA 57.863 57.863 56.798 1.065 RESID 40 (L): CB 43.748 43.748 42.357 1.391 RESID 40 (L): H 7.786 7.786 8.256 -0.470 RESID 41 (K): N 112.553 112.553 116.109 -3.556 RESID 41 (K): HA 4.694 4.694 4.493 0.201 RESID 41 (K): CA 54.179 54.179 55.338 -1.159 RESID 41 (K): CB 36.003 36.003 34.826 1.177 RESID 41 (K): H 8.313 8.313 7.795 0.518 RESID 42 (T): HA 3.860 3.860 4.107 -0.247 RESID 42 (T): C 174.883 174.883 174.206 0.677 RESID 42 (T): CA 66.494 66.494 65.374 1.120 RESID 42 (T): CB 68.508 68.508 68.936 -0.428 RESID 43 (D): N 114.795 114.795 116.696 -1.901 RESID 43 (D): HA 4.829 4.829 4.876 -0.047 RESID 43 (D): C 176.791 176.791 175.126 1.665 RESID 43 (D): CA 52.921 52.921 53.745 -0.824 RESID 43 (D): CB 42.070 42.070 41.204 0.866 RESID 43 (D): H 7.759 7.759 8.174 -0.415 RESID 44 (T): N 115.323 115.323 117.656 -2.333 RESID 44 (T): HA 5.303 5.303 4.975 0.328 RESID 44 (T): C 171.480 171.480 172.617 -1.137 RESID 44 (T): CA 62.732 62.732 61.710 1.022 RESID 44 (T): CB 72.378 72.378 71.452 0.926 RESID 44 (T): H 7.551 7.551 8.182 -0.631 RESID 45 (L): N 130.323 130.323 129.236 1.087 RESID 45 (L): HA 4.954 4.954 5.151 -0.197 RESID 45 (L): C 174.048 174.048 173.961 0.087 RESID 45 (L): CA 53.357 53.357 53.003 0.354 RESID 45 (L): CB 45.735 45.735 45.633 0.102 RESID 45 (L): H 9.590 9.590 8.730 0.860 RESID 46 (L): N 127.468 127.468 127.496 -0.028 RESID 46 (L): HA 5.150 5.150 5.352 -0.202 RESID 46 (L): C 173.309 173.309 175.069 -1.760 RESID 46 (L): CA 53.587 53.587 53.063 0.524 RESID 46 (L): CB 45.122 45.122 43.776 1.346 RESID 46 (L): H 9.673 9.673 9.184 0.489 RESID 47 (E): N 131.371 131.371 128.624 2.747 RESID 47 (E): HA 5.222 5.222 4.722 0.500 RESID 47 (E): C 173.970 173.970 174.981 -1.011 RESID 47 (E): CA 54.673 54.673 55.340 -0.667 RESID 47 (E): CB 31.910 31.910 29.935 1.975 RESID 47 (E): H 9.400 9.400 8.825 0.575 RESID 48 (L): N 129.742 129.742 127.914 1.828 RESID 48 (L): HA 4.987 4.987 4.575 0.412 RESID 48 (L): C 174.115 174.115 175.176 -1.061 RESID 48 (L): CA 54.673 54.673 54.700 -0.027 RESID 48 (L): CB 45.638 45.638 42.740 2.898 RESID 48 (L): H 9.433 9.433 8.301 1.132 RESID 49 (H): N 126.356 126.356 126.370 -0.014 RESID 49 (H): HA 5.420 5.420 5.392 0.028 RESID 49 (H): C 174.293 174.293 174.485 -0.192 RESID 49 (H): CA 55.626 55.626 53.661 1.965 RESID 49 (H): CB 33.850 33.850 32.114 1.736 RESID 49 (H): H 9.575 9.575 9.270 0.305 RESID 50 (I): N 123.679 123.679 125.658 -1.979 RESID 50 (I): HA 5.246 5.246 4.615 0.631 RESID 50 (I): C 175.021 175.021 174.243 0.778 RESID 50 (I): CA 60.592 60.592 59.653 0.939 RESID 50 (I): CB 40.771 40.771 40.438 0.333 RESID 50 (I): H 8.991 8.991 8.394 0.597 RESID 51 (Y): N 126.281 126.281 126.025 0.256 RESID 51 (Y): HA 5.471 5.471 5.433 0.038 RESID 51 (Y): C 171.145 171.145 173.145 -2.000 RESID 51 (Y): CA 55.612 55.612 55.763 -0.151 RESID 51 (Y): CB 41.121 41.121 41.082 0.039 RESID 51 (Y): H 9.189 9.189 7.935 1.254 RESID 52 (Y): N 120.025 120.025 123.472 -3.447 RESID 52 (Y): HA 3.807 3.807 3.894 -0.087 RESID 52 (Y): C 173.874 173.874 174.136 -0.262 RESID 52 (Y): CA 56.962 56.962 58.142 -1.179 RESID 52 (Y): CB 39.544 39.544 39.450 0.094 RESID 52 (Y): H 7.985 7.985 8.771 -0.786 RESID 53 (D): N 127.411 127.411 124.329 3.082 RESID 53 (D): HA 4.693 4.693 4.871 -0.178 RESID 53 (D): C 175.962 175.962 175.630 0.332 RESID 53 (D): CA 52.977 52.977 52.082 0.895 RESID 53 (D): CB 43.028 43.028 42.636 0.392 RESID 53 (D): H 7.449 7.449 7.777 -0.328 RESID 54 (H): N 124.486 124.486 123.778 0.708 RESID 54 (H): HA 3.979 3.979 4.252 -0.273 RESID 54 (H): C 175.406 175.406 175.240 0.166 RESID 54 (H): CA 58.617 58.617 57.193 1.424 RESID 54 (H): CB 31.417 31.417 29.337 2.080 RESID 54 (H): H 8.512 8.512 8.778 -0.266 RESID 55 (V): N 120.625 120.625 119.188 1.437 RESID 55 (V): HA 3.536 3.536 3.696 -0.160 RESID 55 (V): C 177.379 177.379 176.607 0.772 RESID 55 (V): CA 65.174 65.174 65.676 -0.502 RESID 55 (V): CB 31.274 31.274 31.802 -0.528 RESID 55 (V): H 8.397 8.397 7.821 0.576 RESID 56 (Y): N 115.771 115.771 114.629 1.142 RESID 56 (Y): HA 4.266 4.266 4.598 -0.332 RESID 56 (Y): C 174.645 174.645 174.781 -0.136 RESID 56 (Y): CA 58.726 58.726 57.770 0.956 RESID 56 (Y): CB 39.566 39.566 39.972 -0.406 RESID 56 (Y): H 7.641 7.641 7.479 0.162 RESID 57 (H): N 116.177 116.177 115.881 0.296 RESID 57 (H): HA 3.747 3.747 4.121 -0.374 RESID 57 (H): C 172.860 172.860 172.947 -0.087 RESID 57 (H): CA 56.648 56.648 57.762 -1.114 RESID 57 (H): CB 25.302 25.302 27.098 -1.796 RESID 57 (H): H 7.764 7.764 7.555 0.209 RESID 58 (V): N 104.729 104.729 110.628 -5.899 RESID 58 (V): HA 4.700 4.700 4.420 0.280 RESID 58 (V): CA 56.332 56.332 58.351 -2.019 RESID 58 (V): CB 34.213 34.213 33.603 0.610 RESID 58 (V): H 6.310 6.310 7.332 -1.022 RESID 59 (P): HA 4.345 4.345 3.903 0.442 RESID 59 (P): C 174.254 174.254 175.399 -1.145 RESID 59 (P): CA 61.590 61.590 61.715 -0.125 RESID 59 (P): CB 29.776 29.776 31.594 -1.818 RESID 60 (S): N 116.530 116.530 114.187 2.343 RESID 60 (S): HA 4.899 4.899 4.565 0.334 RESID 60 (S): CA 57.691 57.691 56.677 1.014 RESID 60 (S): CB 66.483 66.483 65.961 0.522 RESID 60 (S): H 8.854 8.854 8.152 0.702 RESID 61 (I): HA 5.704 5.704 4.476 1.228 RESID 61 (I): C 176.160 176.160 173.887 2.273 RESID 61 (I): CA 59.918 59.918 61.243 -1.325 RESID 61 (I): CB 42.789 42.789 42.489 0.300 RESID 62 (K): N 123.794 123.794 128.288 -4.494 RESID 62 (K): HA 5.694 5.694 5.000 0.694 RESID 62 (K): C 174.598 174.598 174.546 0.052 RESID 62 (K): CA 54.508 54.508 55.380 -0.872 RESID 62 (K): CB 35.703 35.703 35.519 0.184 RESID 62 (K): H 9.011 9.011 9.208 -0.197 RESID 63 (F): N 116.267 116.267 122.893 -6.626 RESID 63 (F): HA 6.313 6.313 5.655 0.658 RESID 63 (F): C 173.139 173.139 173.831 -0.692 RESID 63 (F): CA 56.593 56.593 54.763 1.830 RESID 63 (F): CB 42.941 42.941 42.899 0.042 RESID 63 (F): H 9.776 9.776 7.659 2.117 RESID 64 (R): N 116.428 116.428 118.658 -2.230 RESID 64 (R): HA 4.781 4.781 4.943 -0.162 RESID 64 (R): C 173.867 173.867 174.513 -0.646 RESID 64 (R): CA 55.757 55.757 55.013 0.744 RESID 64 (R): CB 35.068 35.068 34.302 0.766 RESID 64 (R): H 9.257 9.257 8.267 0.990 RESID 65 (L): N 121.826 121.826 123.092 -1.266 RESID 65 (L): HA 5.449 5.449 4.666 0.783 RESID 65 (L): C 174.002 174.002 176.473 -2.471 RESID 65 (L): CA 53.826 53.826 54.976 -1.150 RESID 65 (L): CB 46.672 46.672 43.106 3.566 RESID 65 (L): H 9.041 9.041 8.813 0.228 RESID 66 (W): N 120.671 120.671 122.374 -1.703 RESID 66 (W): HA 5.323 5.323 5.134 0.189 RESID 66 (W): C 175.763 175.763 175.501 0.262 RESID 66 (W): CA 55.082 55.082 56.562 -1.480 RESID 66 (W): CB 33.171 33.171 33.892 -0.721 RESID 66 (W): H 9.366 9.366 9.179 0.187 RESID 67 (S): N 117.273 117.273 117.600 -0.327 RESID 67 (S): HA 5.297 5.297 5.206 0.091 RESID 67 (S): C 174.327 174.327 174.339 -0.012 RESID 67 (S): CA 56.883 56.883 56.483 0.400 RESID 67 (S): CB 65.230 65.230 63.865 1.365 RESID 67 (S): H 9.750 9.750 9.379 0.371 RESID 68 (L): N 126.002 126.002 130.223 -4.221 RESID 68 (L): HA 4.758 4.758 4.476 0.282 RESID 68 (L): C 176.022 176.022 176.357 -0.335 RESID 68 (L): CA 54.379 54.379 55.890 -1.511 RESID 68 (L): CB 43.371 43.371 42.423 0.948 RESID 68 (L): H 8.119 8.119 7.969 0.150 RESID 69 (D): N 124.828 124.828 125.067 -0.239 RESID 69 (D): HA 4.781 4.781 4.975 -0.194 RESID 69 (D): C 176.396 176.396 175.915 0.481 RESID 69 (D): CA 54.383 54.383 53.188 1.196 RESID 69 (D): CB 41.992 41.992 43.010 -1.018 RESID 69 (D): H 8.572 8.572 8.156 0.416 RESID 70 (T): N 114.913 114.913 114.428 0.485 RESID 70 (T): HA 4.531 4.531 4.478 0.053 RESID 70 (T): C 174.451 174.451 175.283 -0.832 RESID 70 (T): CA 61.742 61.742 60.633 1.109 RESID 70 (T): CB 69.950 69.950 68.744 1.206 RESID 70 (T): H 8.403 8.403 8.440 -0.037 RESID 71 (E): N 123.605 123.605 121.958 1.647 RESID 71 (E): HA 4.241 4.241 4.059 0.181 RESID 71 (E): C 176.451 176.451 177.281 -0.830 RESID 71 (E): CA 57.207 57.207 58.918 -1.711 RESID 71 (E): CB 30.410 30.410 29.484 0.926 RESID 71 (E): H 8.542 8.542 8.624 -0.082 RESID 72 (E): N 119.641 119.641 117.199 2.442 RESID 72 (E): HA 4.111 4.111 4.407 -0.296 RESID 72 (E): C 175.577 175.577 175.763 -0.186 RESID 72 (E): CA 57.097 57.097 56.008 1.089 RESID 72 (E): CB 29.343 29.343 30.355 -1.012 RESID 72 (E): H 8.503 8.503 8.104 0.399 RESID 73 (D): N 117.882 117.882 118.255 -0.373 RESID 73 (D): HA 4.571 4.571 4.436 0.135 RESID 73 (D): C 176.077 176.077 175.387 0.690 RESID 73 (D): CA 54.494 54.494 54.764 -0.270 RESID 73 (D): CB 40.938 40.938 39.611 1.327 RESID 73 (D): H 8.228 8.228 8.143 0.085 RESID 74 (I): N 120.809 120.809 115.506 5.303 RESID 74 (I): HA 4.209 4.209 4.335 -0.126 RESID 74 (I): C 175.939 175.939 176.035 -0.096 RESID 74 (I): CA 61.326 61.326 61.083 0.243 RESID 74 (I): CB 38.669 38.669 37.978 0.690 RESID 74 (I): H 8.089 8.089 8.062 0.027 RESID 75 (S): N 119.402 119.402 116.764 2.638 RESID 75 (S): HA 4.652 4.652 4.189 0.463 RESID 75 (S): C 174.313 174.313 174.239 0.074 RESID 75 (S): CA 58.778 58.778 58.437 0.341 RESID 75 (S): CB 63.860 63.860 63.196 0.664 RESID 75 (S): H 8.449 8.449 8.185 0.264 RESID 76 (S): N 118.644 118.644 115.441 3.203 RESID 76 (S): HA 4.588 4.588 4.597 -0.009 RESID 76 (S): C 173.094 173.094 173.513 -0.419 RESID 76 (S): CA 57.772 57.772 58.289 -0.517 RESID 76 (S): CB 64.461 64.461 64.559 -0.098 RESID 76 (S): H 8.280 8.280 7.822 0.458 RESID 77 (L): N 123.896 123.896 114.525 9.371 RESID 77 (L): HA 4.998 4.998 5.141 -0.143 RESID 77 (L): C 177.081 177.081 175.307 1.774 RESID 77 (L): CA 55.008 55.008 54.292 0.716 RESID 77 (L): CB 44.021 44.021 45.389 -1.368 RESID 77 (L): H 7.981 7.981 8.176 -0.195 RESID 78 (R): N 123.195 123.195 120.420 2.775 RESID 78 (R): HA 4.959 4.959 4.828 0.131 RESID 78 (R): C 174.994 174.994 174.534 0.460 RESID 78 (R): CA 54.664 54.664 55.242 -0.578 RESID 78 (R): CB 33.280 33.280 33.242 0.038 RESID 78 (R): H 9.013 9.013 8.267 0.746 RESID 79 (L): N 128.388 128.388 126.287 2.101 RESID 79 (L): HA 3.778 3.778 3.768 0.010 RESID 79 (L): C 177.216 177.216 175.606 1.610 RESID 79 (L): CA 56.049 56.049 55.844 0.205 RESID 79 (L): CB 42.285 42.285 42.145 0.140 RESID 79 (L): H 8.807 8.807 8.578 0.229 RESID 80 (L): N 127.521 127.521 126.241 1.280 RESID 80 (L): HA 4.563 4.563 4.765 -0.202 RESID 80 (L): C 176.354 176.354 175.814 0.540 RESID 80 (L): CA 54.161 54.161 53.822 0.339 RESID 80 (L): CB 43.410 43.410 44.387 -0.977 RESID 80 (L): H 8.478 8.478 8.356 0.122 RESID 81 (T): N 121.108 121.108 113.104 8.004 RESID 81 (T): HA 4.391 4.391 4.640 -0.249 RESID 81 (T): C 173.678 173.678 173.441 0.237 RESID 81 (T): CA 61.112 61.112 61.306 -0.194 RESID 81 (T): CB 68.941 68.941 69.657 -0.716 RESID 81 (T): H 8.735 8.735 8.046 0.689 RESID 82 (L): N 125.276 125.276 123.014 2.262 RESID 82 (L): HA 4.771 4.771 5.005 -0.234 RESID 82 (L): C 177.192 177.192 175.319 1.873 RESID 82 (L): CA 53.414 53.414 53.463 -0.049 RESID 82 (L): CB 44.525 44.525 44.573 -0.048 RESID 82 (L): H 7.985 7.985 8.314 -0.329 RESID 83 (S): N 118.590 118.590 115.720 2.870 RESID 83 (S): HA 4.591 4.591 4.408 0.183 RESID 83 (S): C 174.317 174.317 175.010 -0.693 RESID 83 (S): CA 57.202 57.202 58.572 -1.370 RESID 83 (S): CB 65.345 65.345 63.947 1.398 RESID 83 (S): H 9.214 9.214 8.733 0.481 RESID 84 (D): N 121.149 121.149 121.552 -0.403 RESID 84 (D): HA 4.343 4.343 4.477 -0.134 RESID 84 (D): C 178.027 178.027 178.337 -0.310 RESID 84 (D): CA 58.791 58.791 57.992 0.799 RESID 84 (D): CB 41.986 41.986 40.646 1.340 RESID 84 (D): H 9.014 9.014 8.737 0.277 RESID 85 (S): N 111.874 111.874 114.054 -2.180 RESID 85 (S): HA 4.110 4.110 4.192 -0.082 RESID 85 (S): C 177.696 177.696 176.193 1.503 RESID 85 (S): CA 61.560 61.560 61.336 0.224 RESID 85 (S): CB 62.355 62.355 63.011 -0.656 RESID 85 (S): H 8.467 8.467 8.282 0.185 RESID 86 (E): N 122.948 122.948 118.957 3.991 RESID 86 (E): HA 4.077 4.077 4.237 -0.160 RESID 86 (E): C 180.335 180.335 178.643 1.692 RESID 86 (E): CA 59.036 59.036 58.209 0.827 RESID 86 (E): CB 30.819 30.819 29.596 1.222 RESID 86 (E): H 7.660 7.660 8.426 -0.766 RESID 87 (L): N 122.341 122.341 121.434 0.907 RESID 87 (L): HA 3.883 3.883 4.235 -0.352 RESID 87 (L): C 178.818 178.818 177.641 1.177 RESID 87 (L): CA 58.074 58.074 56.802 1.272 RESID 87 (L): CB 42.371 42.371 41.516 0.855 RESID 87 (L): H 8.878 8.878 8.357 0.521 RESID 88 (R): N 115.874 115.874 119.093 -3.219 RESID 88 (R): HA 4.126 4.126 4.223 -0.097 RESID 88 (R): C 176.552 176.552 177.672 -1.120 RESID 88 (R): CA 58.720 58.720 57.565 1.155 RESID 88 (R): CB 29.785 29.785 29.750 0.035 RESID 88 (R): H 7.956 7.956 8.463 -0.507 RESID 89 (S): N 112.295 112.295 112.867 -0.572 RESID 89 (S): HA 4.565 4.565 4.238 0.327 RESID 89 (S): C 174.817 174.817 175.265 -0.448 RESID 89 (S): CA 60.043 60.043 60.326 -0.283 RESID 89 (S): CB 63.858 63.858 63.100 0.758 RESID 89 (S): H 7.481 7.481 7.470 0.011 RESID 90 (I): N 116.577 116.577 113.139 3.438 RESID 90 (I): HA 4.438 4.438 4.276 0.162 RESID 90 (I): C 174.636 174.636 175.397 -0.761 RESID 90 (I): CA 62.262 62.262 60.764 1.498 RESID 90 (I): CB 40.609 40.609 39.260 1.349 RESID 90 (I): H 7.372 7.372 7.129 0.243 RESID 91 (L): N 119.723 119.723 119.413 0.310 RESID 91 (L): HA 4.641 4.641 4.294 0.347 RESID 91 (L): C 175.178 175.178 176.096 -0.918 RESID 91 (L): CA 52.813 52.813 54.231 -1.418 RESID 91 (L): CB 43.673 43.673 42.786 0.887 RESID 91 (L): H 7.900 7.900 7.486 0.414 RESID 92 (N): N 119.687 119.687 119.222 0.465 RESID 92 (N): HA 4.983 4.983 4.911 0.072 RESID 92 (N): C 174.978 174.978 174.617 0.361 RESID 92 (N): CA 51.371 51.371 52.215 -0.844 RESID 92 (N): CB 37.731 37.731 39.537 -1.806 RESID 92 (N): H 8.916 8.916 8.471 0.445 RESID 93 (L): N 121.052 121.052 123.520 -2.468 RESID 93 (L): HA 3.946 3.946 4.472 -0.526 RESID 93 (L): C 177.367 177.367 178.259 -0.892 RESID 93 (L): CA 57.051 57.051 56.364 0.687 RESID 93 (L): CB 42.772 42.772 42.232 0.540 RESID 93 (L): H 8.172 8.172 8.744 -0.572 RESID 94 (G): N 105.340 105.340 107.272 -1.932 RESID 94 (G): C 176.133 176.133 175.821 0.312 RESID 94 (G): CA 47.349 47.349 47.137 0.212 RESID 94 (G): H 8.281 8.281 8.157 0.124 RESID 95 (T): N 117.040 117.040 117.431 -0.391 RESID 95 (T): HA 4.242 4.242 4.594 -0.352 RESID 95 (T): C 175.349 175.349 174.869 0.480 RESID 95 (T): CA 61.859 61.859 60.744 1.115 RESID 95 (T): CB 68.399 68.399 69.699 -1.300 RESID 95 (T): H 8.419 8.419 7.791 0.628 RESID 96 (F): N 122.590 122.590 122.701 -0.111 RESID 96 (F): HA 4.722 4.722 4.490 0.232 RESID 96 (F): C 174.704 174.704 175.623 -0.919 RESID 96 (F): CA 58.599 58.599 59.108 -0.508 RESID 96 (F): CB 39.149 39.149 39.947 -0.798 RESID 96 (F): H 8.517 8.517 8.414 0.103 RESID 97 (S): N 114.201 114.201 114.485 -0.284 RESID 97 (S): HA 4.859 4.859 4.728 0.131 RESID 97 (S): C 173.002 173.002 172.471 0.531 RESID 97 (S): CA 57.346 57.346 58.175 -0.829 RESID 97 (S): CB 65.739 65.739 66.308 -0.569 RESID 97 (S): H 9.129 9.129 8.645 0.484 RESID 98 (V): N 120.191 120.191 122.486 -2.295 RESID 98 (V): HA 5.519 5.519 4.705 0.814 RESID 98 (V): C 175.574 175.574 174.574 1.000 RESID 98 (V): CA 59.390 59.390 60.115 -0.725 RESID 98 (V): CB 35.426 35.426 36.301 -0.875 RESID 98 (V): H 8.655 8.655 8.738 -0.083 RESID 99 (T): N 120.623 120.623 122.655 -2.032 RESID 99 (T): HA 4.729 4.729 4.712 0.017 RESID 99 (T): C 172.605 172.605 172.465 0.140 RESID 99 (T): CA 61.114 61.114 61.566 -0.452 RESID 99 (T): CB 71.850 71.850 69.811 2.039 RESID 99 (T): H 8.997 8.997 8.787 0.210 RESID 100 (L): N 127.613 127.613 129.761 -2.148 RESID 100 (L): HA 4.949 4.949 5.218 -0.269 RESID 100 (L): C 176.666 176.666 175.820 0.846 RESID 100 (L): CA 54.689 54.689 53.579 1.110 RESID 100 (L): CB 43.166 43.166 43.182 -0.016 RESID 100 (L): H 8.766 8.766 8.597 0.169 RESID 101 (S): N 119.771 119.771 121.693 -1.922 RESID 101 (S): HA 4.749 4.749 4.904 -0.155 RESID 101 (S): C 173.477 173.477 173.231 0.246 RESID 101 (S): CA 57.514 57.514 56.677 0.837 RESID 101 (S): CB 65.024 65.024 65.498 -0.474 RESID 101 (S): H 8.926 8.926 8.569 0.357 RESID 102 (T): N 117.853 117.853 117.191 0.662 RESID 102 (T): HA 4.618 4.618 4.777 -0.159 RESID 102 (T): C 174.020 174.020 174.098 -0.078 RESID 102 (T): CA 61.991 61.991 60.618 1.373 RESID 102 (T): CB 69.972 69.972 70.449 -0.477 RESID 102 (T): H 8.409 8.409 8.454 -0.045 RESID 103 (D): N 125.295 125.295 120.931 4.364 RESID 103 (D): HA 4.708 4.708 4.896 -0.188 RESID 103 (D): C 176.908 176.908 178.202 -1.294 RESID 103 (D): CA 53.559 53.559 53.130 0.429 RESID 103 (D): CB 42.245 42.245 42.742 -0.497 RESID 103 (D): H 8.598 8.598 8.798 -0.200 RESID 104 (M): N 122.470 122.470 121.810 0.660 RESID 104 (M): HA 4.270 4.270 4.244 0.026 RESID 104 (M): C 177.354 177.354 177.009 0.345 RESID 104 (M): CA 57.300 57.300 58.184 -0.884 RESID 104 (M): CB 32.108 32.108 32.676 -0.568 RESID 104 (M): H 8.719 8.719 8.632 0.087 RESID 105 (E): N 118.752 118.752 118.660 0.092 RESID 105 (E): HA 4.236 4.236 4.203 0.033 RESID 105 (E): C 177.172 177.172 176.669 0.503 RESID 105 (E): CA 57.729 57.729 56.361 1.368 RESID 105 (E): CB 29.776 29.776 30.112 -0.336 RESID 105 (E): H 8.306 8.306 7.994 0.312 RESID 106 (M): N 116.736 116.736 115.574 1.162 RESID 106 (M): HA 4.329 4.329 4.079 0.250 RESID 106 (M): C 176.319 176.319 175.227 1.092 RESID 106 (M): CA 55.514 55.514 56.446 -0.932 RESID 106 (M): CB 31.566 31.566 31.196 0.370 RESID 106 (M): H 8.206 8.206 8.058 0.148 RESID 107 (K): N 117.661 117.661 118.364 -0.703 RESID 107 (K): HA 4.086 4.086 4.284 -0.198 RESID 107 (K): C 176.049 176.049 175.985 0.064 RESID 107 (K): CA 57.100 57.100 56.132 0.968 RESID 107 (K): CB 30.890 30.890 32.964 -2.074 RESID 107 (K): H 8.382 8.382 8.273 0.109 RESID 108 (S): N 113.019 113.019 113.606 -0.587 RESID 108 (S): HA 4.566 4.566 4.519 0.048 RESID 108 (S): C 172.969 172.969 171.998 0.971 RESID 108 (S): CA 56.997 56.997 56.634 0.363 RESID 108 (S): CB 65.035 65.035 64.794 0.241 RESID 108 (S): H 7.892 7.892 7.441 0.451 RESID 109 (V): N 121.915 121.915 122.671 -0.756 RESID 109 (V): HA 4.402 4.402 4.721 -0.319 RESID 109 (V): C 174.706 174.706 173.039 1.667 RESID 109 (V): CA 61.974 61.974 59.384 2.590 RESID 109 (V): CB 33.080 33.080 35.249 -2.169 RESID 109 (V): H 7.878 7.878 7.637 0.241 RESID 110 (Y): N 122.247 122.247 119.995 2.252 RESID 110 (Y): HA 4.336 4.336 4.559 -0.223 RESID 110 (Y): C 173.915 173.915 173.908 0.007 RESID 110 (Y): CA 57.263 57.263 56.057 1.206 RESID 110 (Y): CB 43.222 43.222 41.235 1.987 RESID 110 (Y): H 8.317 8.317 8.335 -0.018 RESID 111 (Y): N 117.096 117.096 118.690 -1.594 RESID 111 (Y): HA 4.869 4.869 4.528 0.341 RESID 111 (Y): C 175.418 175.418 174.877 0.541 RESID 111 (Y): CA 57.183 57.183 56.413 0.770 RESID 111 (Y): CB 38.681 38.681 37.115 1.566 RESID 111 (Y): H 8.690 8.690 8.408 0.282 RESID 112 (Y): N 120.208 120.208 123.018 -2.810 RESID 112 (Y): HA 4.939 4.939 4.833 0.106 RESID 112 (Y): C 176.674 176.674 176.573 0.101 RESID 112 (Y): CA 57.567 57.567 58.094 -0.527 RESID 112 (Y): CB 39.924 39.924 36.840 3.084 RESID 112 (Y): H 9.374 9.374 8.475 0.899 RESID 113 (I): N 121.490 121.490 125.454 -3.964 RESID 113 (I): HA 4.821 4.821 3.975 0.846 RESID 113 (I): C 176.329 176.329 176.273 0.056 RESID 113 (I): CA 60.039 60.039 62.124 -2.085 RESID 113 (I): CB 36.965 36.965 38.381 -1.416 RESID 113 (I): H 8.076 8.076 8.321 -0.245 RESID 114 (N): N 129.212 129.212 126.456 2.756 RESID 114 (N): HA 4.701 4.701 4.601 0.100 RESID 114 (N): C 175.914 175.914 174.602 1.312 RESID 114 (N): CA 55.022 55.022 54.570 0.452 RESID 114 (N): CB 38.549 38.549 38.586 -0.037 RESID 114 (N): H 8.959 8.959 8.646 0.313 RESID 115 (N): N 121.613 121.613 121.604 0.009 RESID 115 (N): HA 4.869 4.869 5.190 -0.321 RESID 115 (N): C 178.040 178.040 174.891 3.149 RESID 115 (N): CA 52.780 52.780 52.731 0.049 RESID 115 (N): CB 39.096 39.096 38.598 0.498 RESID 115 (N): H 8.464 8.464 8.449 0.015 RESID 116 (C): N 120.777 120.777 116.441 4.336 RESID 116 (C): HA 3.744 3.744 3.561 0.183 RESID 116 (C): C 174.635 174.635 174.066 0.569 RESID 116 (C): CA 60.087 60.087 58.396 1.691 RESID 116 (C): CB 27.456 27.456 28.094 -0.638 RESID 116 (C): H 8.256 8.256 7.731 0.525 RESID 117 (D): N 119.926 119.926 121.079 -1.153 RESID 117 (D): HA 4.899 4.899 4.885 0.014 RESID 117 (D): C 176.225 176.225 175.581 0.644 RESID 117 (D): CA 53.410 53.410 52.950 0.460 RESID 117 (D): CB 40.174 40.174 40.415 -0.241 RESID 117 (D): H 8.420 8.420 7.948 0.472 RESID 118 (T): N 116.185 116.185 116.969 -0.784 RESID 118 (T): HA 4.315 4.315 4.378 -0.063 RESID 118 (T): C 175.349 175.349 175.418 -0.069 RESID 118 (T): CA 66.029 66.029 64.663 1.366 RESID 118 (T): CB 69.654 69.654 69.517 0.137 RESID 118 (T): H 7.712 7.712 7.982 -0.270 RESID 119 (D): N 120.938 120.938 120.315 0.623 RESID 119 (D): HA 4.533 4.533 4.782 -0.249 RESID 119 (D): C 177.991 177.991 177.464 0.527 RESID 119 (D): CA 56.906 56.906 56.981 -0.075 RESID 119 (D): CB 40.937 40.937 39.571 1.366 RESID 119 (D): H 8.730 8.730 8.757 -0.027 RESID 120 (A): N 122.818 122.818 121.040 1.778 RESID 120 (A): HA 4.178 4.178 4.164 0.014 RESID 120 (A): C 178.787 178.787 178.773 0.014 RESID 120 (A): CA 53.891 53.891 54.429 -0.538 RESID 120 (A): CB 18.471 18.471 18.474 -0.003 RESID 120 (A): H 8.033 8.033 8.027 0.006 RESID 121 (N): N 116.085 116.085 116.729 -0.644 RESID 121 (N): HA 4.634 4.634 4.737 -0.103 RESID 121 (N): C 176.235 176.235 177.194 -0.959 RESID 121 (N): CA 54.496 54.496 54.392 0.104 RESID 121 (N): CB 38.889 38.889 39.389 -0.500 RESID 121 (N): H 8.128 8.128 8.221 -0.093 RESID 122 (V): N 117.803 117.803 118.050 -0.247 RESID 122 (V): HA 3.962 3.962 3.756 0.206 RESID 122 (V): C 176.973 176.973 176.937 0.036 RESID 122 (V): CA 63.916 63.916 65.373 -1.457 RESID 122 (V): CB 32.895 32.895 32.108 0.787 RESID 122 (V): H 8.262 8.262 8.390 -0.128 RESID 123 (G): N 110.472 110.472 104.432 6.040 RESID 123 (G): C 174.107 174.107 173.849 0.258 RESID 123 (G): CA 45.401 45.401 44.759 0.642 RESID 123 (G): H 8.172 8.172 7.558 0.614 RESID 124 (S): N 113.065 113.065 116.539 -3.474 RESID 124 (S): HA 4.529 4.529 4.785 -0.256 RESID 124 (S): C 174.664 174.664 174.058 0.606 RESID 124 (S): CA 58.981 58.981 58.862 0.118 RESID 124 (S): CB 64.492 64.492 64.232 0.260 RESID 124 (S): H 8.139 8.139 8.459 -0.320 RESID 125 (D): N 121.312 121.312 124.017 -2.705 RESID 125 (D): HA 4.707 4.707 4.538 0.169 RESID 125 (D): C 177.029 177.029 176.730 0.299 RESID 125 (D): CA 54.232 54.232 55.328 -1.096 RESID 125 (D): CB 40.878 40.878 39.927 0.951 RESID 125 (D): H 8.146 8.146 8.211 -0.065 RESID 126 (V): N 123.444 123.444 122.687 0.757 RESID 126 (V): HA 3.826 3.826 4.195 -0.369 RESID 126 (V): C 177.304 177.304 177.688 -0.384 RESID 126 (V): CA 65.899 65.899 64.441 1.458 RESID 126 (V): CB 32.222 32.222 31.820 0.402 RESID 126 (V): H 8.474 8.474 8.222 0.252 RESID 127 (E): N 120.874 120.874 120.769 0.105 RESID 127 (E): HA 3.933 3.933 4.311 -0.378 RESID 127 (E): CA 58.660 58.660 58.763 -0.103 RESID 127 (E): CB 29.080 29.080 30.045 -0.965 RESID 127 (E): H 8.504 8.504 8.585 -0.081 RESID 128 (H): HA 4.749 4.749 4.884 -0.135 RESID 128 (H): C 174.898 174.898 175.001 -0.103 RESID 128 (H): CA 56.448 56.448 54.726 1.722 RESID 128 (H): CB 29.045 29.045 29.305 -0.260 RESID 129 (Y): N 122.615 122.615 123.061 -0.446 RESID 129 (Y): HA 4.000 4.000 4.400 -0.400 RESID 129 (Y): C 178.544 178.544 176.925 1.619 RESID 129 (Y): CA 62.108 62.108 62.238 -0.130 RESID 129 (Y): CB 39.542 39.542 38.896 0.646 RESID 129 (Y): H 8.118 8.118 7.842 0.276 RESID 130 (L): N 116.037 116.037 118.286 -2.249 RESID 130 (L): HA 4.349 4.349 4.257 0.092 RESID 130 (L): C 179.368 179.368 179.359 0.009 RESID 130 (L): CA 58.816 58.816 58.116 0.700 RESID 130 (L): CB 41.369 41.369 40.908 0.461 RESID 130 (L): H 9.092 9.092 8.658 0.434 RESID 131 (T): N 113.629 113.629 109.323 4.306 RESID 131 (T): HA 4.007 4.007 4.173 -0.166 RESID 131 (T): C 177.255 177.255 176.263 0.992 RESID 131 (T): CA 66.505 66.505 65.171 1.334 RESID 131 (T): CB 68.052 68.052 68.910 -0.858 RESID 131 (T): H 8.129 8.129 7.808 0.321 RESID 132 (R): N 124.720 124.720 122.495 2.225 RESID 132 (R): HA 4.116 4.116 4.182 -0.066 RESID 132 (R): C 178.921 178.921 177.948 0.973 RESID 132 (R): CA 60.037 60.037 58.110 1.927 RESID 132 (R): CB 30.274 30.274 29.291 0.983 RESID 132 (R): H 8.187 8.187 8.486 -0.299 RESID 133 (W): N 120.307 120.307 120.746 -0.439 RESID 133 (W): HA 4.227 4.227 4.640 -0.413 RESID 133 (W): C 177.823 177.823 177.797 0.026 RESID 133 (W): CA 62.470 62.470 60.869 1.601 RESID 133 (W): CB 28.755 28.755 30.029 -1.274 RESID 133 (W): H 9.167 9.167 8.509 0.658 RESID 134 (I): N 117.595 117.595 120.962 -3.367 RESID 134 (I): HA 3.583 3.583 3.073 0.510 RESID 134 (I): C 176.333 176.333 177.698 -1.365 RESID 134 (I): CA 60.708 60.708 64.385 -3.677 RESID 134 (I): CB 37.133 37.133 38.175 -1.042 RESID 134 (I): H 9.000 9.000 7.954 1.046 RESID 135 (S): N 116.548 116.548 113.609 2.939 RESID 135 (S): HA 3.931 3.931 3.884 0.047 RESID 135 (S): C 174.339 174.339 175.864 -1.525 RESID 135 (S): CA 62.535 62.535 61.204 1.331 RESID 135 (S): CB 62.820 62.820 62.848 -0.028 RESID 135 (S): H 7.592 7.592 8.205 -0.613 RESID 136 (L): N 119.693 119.693 119.769 -0.076 RESID 136 (L): HA 4.197 4.197 4.260 -0.063 RESID 136 (L): C 178.376 178.376 177.535 0.841 RESID 136 (L): CA 57.116 57.116 56.694 0.422 RESID 136 (L): CB 42.988 42.988 42.549 0.439 RESID 136 (L): H 7.247 7.247 7.584 -0.337 RESID 137 (Y): N 116.295 116.295 115.881 0.414 RESID 137 (Y): HA 3.644 3.644 4.192 -0.548 RESID 137 (Y): C 178.142 178.142 177.355 0.787 RESID 137 (Y): CA 61.396 61.396 60.018 1.378 RESID 137 (Y): CB 37.907 37.907 38.510 -0.603 RESID 137 (Y): H 8.057 8.057 7.931 0.126 RESID 138 (I): N 117.755 117.755 121.334 -3.579 RESID 138 (I): HA 3.818 3.818 3.683 0.135 RESID 138 (I): C 176.943 176.943 176.228 0.715 RESID 138 (I): CA 61.684 61.684 60.313 1.371 RESID 138 (I): CB 36.768 36.768 37.485 -0.717 RESID 138 (I): H 8.371 8.371 8.348 0.023 RESID 139 (R): N 118.103 118.103 118.959 -0.856 RESID 139 (R): HA 4.075 4.075 4.263 -0.188 RESID 139 (R): C 176.776 176.776 176.831 -0.055 RESID 139 (R): CA 57.529 57.529 58.675 -1.146 RESID 139 (R): CB 29.841 29.841 29.960 -0.119 RESID 139 (R): H 6.762 6.762 7.966 -1.204 RESID 140 (I): N 117.603 117.603 118.120 -0.517 RESID 140 (I): HA 3.771 3.771 4.222 -0.451 RESID 140 (I): C 176.448 176.448 176.627 -0.179 RESID 140 (I): CA 63.370 63.370 62.702 0.668 RESID 140 (I): CB 38.819 38.819 38.416 0.404 RESID 140 (I): H 7.056 7.056 7.505 -0.449 RESID 141 (F): N 114.969 114.969 119.354 -4.385 RESID 141 (F): HA 4.394 4.394 4.607 -0.213 RESID 141 (F): C 175.503 175.503 174.886 0.617 RESID 141 (F): CA 58.126 58.126 59.028 -0.902 RESID 141 (F): CB 40.438 40.438 41.231 -0.793 RESID 141 (F): H 7.287 7.287 8.318 -1.031 RESID 142 (D): N 116.492 116.492 118.953 -2.461 RESID 142 (D): HA 4.745 4.745 5.016 -0.271 RESID 142 (D): C 175.131 175.131 175.465 -0.334 RESID 142 (D): CA 54.013 54.013 53.651 0.362 RESID 142 (D): CB 42.996 42.996 42.852 0.144 RESID 142 (D): H 7.697 7.697 8.313 -0.616 RESID 143 (L): N 126.435 126.435 126.047 0.388 RESID 143 (L): HA 4.186 4.186 4.378 -0.192 RESID 143 (L): C 177.297 177.297 176.709 0.588 RESID 143 (L): CA 56.940 56.940 55.238 1.702 RESID 143 (L): CB 42.609 42.609 41.944 0.665 RESID 143 (L): H 8.790 8.790 8.800 -0.010 RESID 144 (N): N 114.711 114.711 116.001 -1.290 RESID 144 (N): HA 4.823 4.823 4.801 0.022 RESID 144 (N): C 174.879 174.879 174.586 0.293 RESID 144 (N): CA 53.151 53.151 53.986 -0.835 RESID 144 (N): CB 39.695 39.695 40.201 -0.506 RESID 144 (N): H 8.569 8.569 7.983 0.586 RESID 145 (F): N 121.472 121.472 122.219 -0.747 RESID 145 (F): HA 4.509 4.509 4.632 -0.123 RESID 145 (F): C 173.397 173.397 173.415 -0.018 RESID 145 (F): CA 57.895 57.895 56.574 1.321 RESID 145 (F): CB 38.987 38.987 39.114 -0.127 RESID 145 (F): H 7.214 7.214 7.296 -0.082 RESID 146 (V): N 128.813 128.813 124.778 4.035 RESID 146 (V): HA 4.072 4.072 4.242 -0.170 RESID 146 (V): CA 58.698 58.698 56.539 2.159 RESID 146 (V): CB 33.469 33.469 30.723 2.746 RESID 146 (V): H 7.666 7.666 8.114 -0.448 N HA C CA CB H RESID 2 (L): -0.573 0.298 -0.552 -1.040 1.194 0.918 RESID 3 (T): 2.373 -0.283 -1.591 0.557 0.656 0.939 RESID 4 (L): 2.317 -0.170 ----- 0.934 -0.143 0.207 RESID 5 (P): ----- -0.022 1.762 1.229 -0.003 ----- RESID 6 (E): 1.068 -0.230 1.424 1.154 0.033 -0.677 RESID 7 (Y): 2.917 -0.525 -0.333 2.082 -1.481 0.605 RESID 8 (N): -0.734 0.253 1.488 0.448 0.363 0.368 RESID 9 (E): 0.340 -0.043 0.682 0.032 0.074 -0.264 RESID 10 (Q): -0.069 -0.078 1.292 2.110 1.087 0.145 RESID 11 (I): 1.941 0.084 ----- -2.422 -1.311 0.436 RESID 12 (P): ----- -0.221 1.805 2.168 0.248 ----- RESID 13 (N): -3.025 -0.084 0.974 0.698 -0.087 -0.124 RESID 14 (V): -0.176 -0.093 -0.441 0.566 -0.126 -0.109 RESID 15 (R): 2.024 -0.368 -0.089 0.839 0.781 1.099 RESID 16 (S): -3.773 -0.029 1.043 0.462 -0.025 0.307 RESID 17 (L): 4.942 -0.290 0.402 1.349 1.214 0.130 RESID 18 (L): -6.134 -0.081 -0.192 -0.236 0.697 -0.445 RESID 19 (T): -0.574 0.122 -0.519 -0.136 0.984 -0.163 RESID 20 (K): -1.697 0.349 -1.052 -0.834 0.051 -0.576 RESID 21 (W): 1.888 1.029 0.778 -2.482 0.241 0.479 RESID 22 (A): 5.538 -0.083 -0.082 1.976 -0.469 0.768 RESID 23 (K): -5.971 -0.088 -0.937 -0.994 0.890 -2.214 RESID 24 (V): 0.708 -0.296 0.221 0.760 1.082 -0.171 RESID 25 (E): -1.349 0.064 0.371 0.512 -0.145 0.495 RESID 26 (R): -2.342 -0.030 -0.877 1.084 1.199 0.097 RESID 27 (I): -1.026 0.298 -0.414 0.623 2.157 0.189 RESID 28 (Q): -1.267 0.073 0.648 -0.327 -0.142 1.097 RESID 29 (D): 1.435 0.144 0.414 2.518 -1.368 0.228 RESID 30 (V): -1.116 0.093 0.302 0.191 -0.084 -0.123 RESID 31 (Q): 2.471 -0.381 1.380 1.071 -0.338 -0.088 RESID 32 (D): 2.760 0.124 1.755 1.710 -0.658 1.151 RESID 33 (G): 0.120 ----- -0.710 1.824 ----- 0.452 RESID 34 (L): -1.353 0.461 0.629 -1.671 2.494 0.610 RESID 35 (Q): -0.515 -0.168 0.476 0.503 0.420 0.104 RESID 36 (L): 0.157 0.634 -0.970 1.239 0.726 1.574 RESID 37 (D): 0.731 0.223 0.029 0.469 0.185 0.438 RESID 38 (V): -0.055 0.347 -0.441 -0.467 3.232 1.389 RESID 39 (R): 3.114 0.036 -1.805 -1.069 -1.038 0.701 RESID 40 (L): 4.466 -0.038 -0.366 1.065 1.391 -0.470 RESID 41 (K): -3.556 0.201 ----- -1.159 1.177 0.518 RESID 42 (T): ----- -0.247 0.677 1.120 -0.428 ----- RESID 43 (D): -1.901 -0.047 1.665 -0.824 0.866 -0.415 RESID 44 (T): -2.333 0.328 -1.137 1.022 0.926 -0.631 RESID 45 (L): 1.087 -0.197 0.087 0.354 0.102 0.860 RESID 46 (L): -0.028 -0.202 -1.760 0.524 1.346 0.489 RESID 47 (E): 2.747 0.500 -1.011 -0.667 1.975 0.575 RESID 48 (L): 1.828 0.412 -1.061 -0.027 2.898 1.132 RESID 49 (H): -0.014 0.028 -0.192 1.965 1.736 0.305 RESID 50 (I): -1.979 0.631 0.778 0.939 0.333 0.597 RESID 51 (Y): 0.256 0.038 -2.000 -0.151 0.039 1.254 RESID 52 (Y): -3.447 -0.087 -0.262 -1.179 0.094 -0.786 RESID 53 (D): 3.082 -0.178 0.332 0.895 0.392 -0.328 RESID 54 (H): 0.708 -0.273 0.166 1.424 2.080 -0.266 RESID 55 (V): 1.437 -0.160 0.772 -0.502 -0.528 0.576 RESID 56 (Y): 1.142 -0.332 -0.136 0.956 -0.406 0.162 RESID 57 (H): 0.296 -0.374 -0.087 -1.114 -1.796 0.209 RESID 58 (V): -5.899 0.280 ----- -2.019 0.610 -1.022 RESID 59 (P): ----- 0.442 -1.145 -0.125 -1.818 ----- RESID 60 (S): 2.343 0.334 ----- 1.014 0.522 0.702 RESID 61 (I): ----- 1.228 2.273 -1.325 0.300 ----- RESID 62 (K): -4.494 0.694 0.052 -0.872 0.184 -0.197 RESID 63 (F): -6.626 0.658 -0.692 1.830 0.042 2.117 RESID 64 (R): -2.230 -0.162 -0.646 0.744 0.766 0.990 RESID 65 (L): -1.266 0.783 -2.471 -1.150 3.566 0.228 RESID 66 (W): -1.703 0.189 0.262 -1.480 -0.721 0.187 RESID 67 (S): -0.327 0.091 -0.012 0.400 1.365 0.371 RESID 68 (L): -4.221 0.282 -0.335 -1.511 0.948 0.150 RESID 69 (D): -0.239 -0.194 0.481 1.196 -1.018 0.416 RESID 70 (T): 0.485 0.053 -0.832 1.109 1.206 -0.037 RESID 71 (E): 1.647 0.181 -0.830 -1.711 0.926 -0.082 RESID 72 (E): 2.442 -0.296 -0.186 1.089 -1.012 0.399 RESID 73 (D): -0.373 0.135 0.690 -0.270 1.327 0.085 RESID 74 (I): 5.303 -0.126 -0.096 0.243 0.690 0.027 RESID 75 (S): 2.638 0.463 0.074 0.341 0.664 0.264 RESID 76 (S): 3.203 -0.009 -0.419 -0.517 -0.098 0.458 RESID 77 (L): 9.371 -0.143 1.774 0.716 -1.368 -0.195 RESID 78 (R): 2.775 0.131 0.460 -0.578 0.038 0.746 RESID 79 (L): 2.101 0.010 1.610 0.205 0.140 0.229 RESID 80 (L): 1.280 -0.202 0.540 0.339 -0.977 0.122 RESID 81 (T): 8.004 -0.249 0.237 -0.194 -0.716 0.689 RESID 82 (L): 2.262 -0.234 1.873 -0.049 -0.048 -0.329 RESID 83 (S): 2.870 0.183 -0.693 -1.370 1.398 0.481 RESID 84 (D): -0.403 -0.134 -0.310 0.799 1.340 0.277 RESID 85 (S): -2.180 -0.082 1.503 0.224 -0.656 0.185 RESID 86 (E): 3.991 -0.160 1.692 0.827 1.222 -0.766 RESID 87 (L): 0.907 -0.352 1.177 1.272 0.855 0.521 RESID 88 (R): -3.219 -0.097 -1.120 1.155 0.035 -0.507 RESID 89 (S): -0.572 0.327 -0.448 -0.283 0.758 0.011 RESID 90 (I): 3.438 0.162 -0.761 1.498 1.349 0.243 RESID 91 (L): 0.310 0.347 -0.918 -1.418 0.887 0.414 RESID 92 (N): 0.465 0.072 0.361 -0.844 -1.806 0.445 RESID 93 (L): -2.468 -0.526 -0.892 0.687 0.540 -0.572 RESID 94 (G): -1.932 ----- 0.312 0.212 ----- 0.124 RESID 95 (T): -0.391 -0.352 0.480 1.115 -1.300 0.628 RESID 96 (F): -0.111 0.232 -0.919 -0.508 -0.798 0.103 RESID 97 (S): -0.284 0.131 0.531 -0.829 -0.569 0.484 RESID 98 (V): -2.295 0.814 1.000 -0.725 -0.875 -0.083 RESID 99 (T): -2.032 0.017 0.140 -0.452 2.039 0.210 RESID 100 (L): -2.148 -0.269 0.846 1.110 -0.016 0.169 RESID 101 (S): -1.922 -0.155 0.246 0.837 -0.474 0.357 RESID 102 (T): 0.662 -0.159 -0.078 1.373 -0.477 -0.045 RESID 103 (D): 4.364 -0.188 -1.294 0.429 -0.497 -0.200 RESID 104 (M): 0.660 0.026 0.345 -0.884 -0.568 0.087 RESID 105 (E): 0.092 0.033 0.503 1.368 -0.336 0.312 RESID 106 (M): 1.162 0.250 1.092 -0.932 0.370 0.148 RESID 107 (K): -0.703 -0.198 0.064 0.968 -2.074 0.109 RESID 108 (S): -0.587 0.048 0.971 0.363 0.241 0.451 RESID 109 (V): -0.756 -0.319 1.667 2.590 -2.169 0.241 RESID 110 (Y): 2.252 -0.223 0.007 1.206 1.987 -0.018 RESID 111 (Y): -1.594 0.341 0.541 0.770 1.566 0.282 RESID 112 (Y): -2.810 0.106 0.101 -0.527 3.084 0.899 RESID 113 (I): -3.964 0.846 0.056 -2.085 -1.416 -0.245 RESID 114 (N): 2.756 0.100 1.312 0.452 -0.037 0.313 RESID 115 (N): 0.009 -0.321 3.149 0.049 0.498 0.015 RESID 116 (C): 4.336 0.183 0.569 1.691 -0.638 0.525 RESID 117 (D): -1.153 0.014 0.644 0.460 -0.241 0.472 RESID 118 (T): -0.784 -0.063 -0.069 1.366 0.137 -0.270 RESID 119 (D): 0.623 -0.249 0.527 -0.075 1.366 -0.027 RESID 120 (A): 1.778 0.014 0.014 -0.538 -0.003 0.006 RESID 121 (N): -0.644 -0.103 -0.959 0.104 -0.500 -0.093 RESID 122 (V): -0.247 0.206 0.036 -1.457 0.787 -0.128 RESID 123 (G): 6.040 ----- 0.258 0.642 ----- 0.614 RESID 124 (S): -3.474 -0.256 0.606 0.118 0.260 -0.320 RESID 125 (D): -2.705 0.169 0.299 -1.096 0.951 -0.065 RESID 126 (V): 0.757 -0.369 -0.384 1.458 0.402 0.252 RESID 127 (E): 0.105 -0.378 ----- -0.103 -0.965 -0.081 RESID 128 (H): ----- -0.135 -0.103 1.722 -0.260 ----- RESID 129 (Y): -0.446 -0.400 1.619 -0.130 0.646 0.276 RESID 130 (L): -2.249 0.092 0.009 0.700 0.461 0.434 RESID 131 (T): 4.306 -0.166 0.992 1.334 -0.858 0.321 RESID 132 (R): 2.225 -0.066 0.973 1.927 0.983 -0.299 RESID 133 (W): -0.439 -0.413 0.026 1.601 -1.274 0.658 RESID 134 (I): -3.367 0.510 -1.365 -3.677 -1.042 1.046 RESID 135 (S): 2.939 0.047 -1.525 1.331 -0.028 -0.613 RESID 136 (L): -0.076 -0.063 0.841 0.422 0.439 -0.337 RESID 137 (Y): 0.414 -0.548 0.787 1.378 -0.603 0.126 RESID 138 (I): -3.579 0.135 0.715 1.371 -0.717 0.023 RESID 139 (R): -0.856 -0.188 -0.055 -1.146 -0.119 -1.204 RESID 140 (I): -0.517 -0.451 -0.179 0.668 0.404 -0.449 RESID 141 (F): -4.385 -0.213 0.617 -0.902 -0.793 -1.031 RESID 142 (D): -2.461 -0.271 -0.334 0.362 0.144 -0.616 RESID 143 (L): 0.388 -0.192 0.588 1.702 0.665 -0.010 RESID 144 (N): -1.290 0.022 0.293 -0.835 -0.506 0.586 RESID 145 (F): -0.747 -0.123 -0.018 1.321 -0.127 -0.082 RESID 146 (V): 4.035 -0.170 ----- 2.159 2.746 -0.448 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 140 Average Difference: -0.136 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 149 Average Difference: -0.025 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.941 ppm Count: 139 Average Difference: -0.150 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.164 ppm Count: 146 Average Difference: -0.289 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 143 Average Difference: -0.255 +/- 1.069 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 140 Average Difference: -0.174 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.462 0.999 RESID 1 (M): HA 4.581 4.581 3.940 0.641 RESID 1 (M): C 175.184 175.184 174.601 0.583 RESID 1 (M): CA 55.447 55.447 56.605 -1.158 RESID 1 (M): CB 34.107 34.107 32.364 1.743 RESID 1 (M): H 8.431 8.431 8.526 -0.095 RESID 2 (L): N 123.575 123.575 121.143 2.432 RESID 2 (L): HA 4.470 4.470 4.358 0.112 RESID 2 (L): C 176.479 176.479 176.281 0.198 RESID 2 (L): CA 54.544 54.544 54.781 -0.237 RESID 2 (L): CB 43.200 43.200 42.115 1.085 RESID 2 (L): H 8.678 8.678 7.552 1.126 RESID 3 (T): N 119.326 119.326 117.266 2.060 RESID 3 (T): HA 4.398 4.398 4.680 -0.282 RESID 3 (T): C 173.920 173.920 175.196 -1.276 RESID 3 (T): CA 61.025 61.025 60.806 0.219 RESID 3 (T): CB 71.090 71.090 70.249 0.841 RESID 3 (T): H 8.541 8.541 8.019 0.522 RESID 4 (L): N 122.107 122.107 120.269 1.838 RESID 4 (L): HA 3.288 3.288 3.753 -0.465 RESID 4 (L): CA 59.092 59.092 58.121 0.971 RESID 4 (L): CB 38.806 38.806 39.010 -0.204 RESID 4 (L): H 8.777 8.777 8.744 0.033 RESID 5 (P): HA 4.346 4.346 4.386 -0.040 RESID 5 (P): C 179.812 179.812 177.881 1.931 RESID 5 (P): CA 66.260 66.260 65.032 1.228 RESID 5 (P): CB 31.059 31.059 31.057 0.002 RESID 6 (E): N 117.744 117.744 117.134 0.610 RESID 6 (E): HA 4.026 4.026 4.227 -0.201 RESID 6 (E): C 178.359 178.359 177.092 1.267 RESID 6 (E): CA 59.103 59.103 58.053 1.050 RESID 6 (E): CB 30.270 30.270 30.491 -0.221 RESID 6 (E): H 7.088 7.088 7.808 -0.720 RESID 7 (Y): N 120.825 120.825 117.901 2.924 RESID 7 (Y): HA 3.895 3.895 4.470 -0.575 RESID 7 (Y): C 176.641 176.641 177.058 -0.417 RESID 7 (Y): CA 61.519 61.519 59.392 2.127 RESID 7 (Y): CB 37.727 37.727 39.534 -1.807 RESID 7 (Y): H 8.310 8.310 7.656 0.654 RESID 8 (N): N 118.086 118.086 118.728 -0.642 RESID 8 (N): HA 4.318 4.318 4.007 0.311 RESID 8 (N): C 179.060 179.060 177.734 1.326 RESID 8 (N): CA 55.774 55.774 55.542 0.232 RESID 8 (N): CB 38.309 38.309 37.907 0.402 RESID 8 (N): H 8.791 8.791 8.593 0.198 RESID 9 (E): N 120.057 120.057 119.230 0.827 RESID 9 (E): HA 4.113 4.113 4.170 -0.057 RESID 9 (E): C 177.853 177.853 177.187 0.666 RESID 9 (E): CA 58.506 58.506 58.491 0.015 RESID 9 (E): CB 29.641 29.641 29.505 0.136 RESID 9 (E): H 8.013 8.013 8.326 -0.313 RESID 10 (Q): N 116.468 116.468 116.805 -0.337 RESID 10 (Q): HA 4.450 4.450 4.579 -0.129 RESID 10 (Q): C 177.470 177.470 176.211 1.259 RESID 10 (Q): CA 56.997 56.997 55.251 1.746 RESID 10 (Q): CB 30.725 30.725 29.190 1.535 RESID 10 (Q): H 7.488 7.488 7.558 -0.070 RESID 11 (I): N 124.393 124.393 122.744 1.649 RESID 11 (I): HA 3.828 3.828 3.720 0.108 RESID 11 (I): CA 63.506 63.506 65.962 -2.456 RESID 11 (I): CB 34.258 34.258 35.522 -1.264 RESID 11 (I): H 7.605 7.605 7.104 0.501 RESID 12 (P): HA 4.237 4.237 4.525 -0.288 RESID 12 (P): C 179.113 179.113 177.742 1.371 RESID 12 (P): CA 66.427 66.427 64.709 1.718 RESID 12 (P): CB 31.077 31.077 30.743 0.334 RESID 13 (N): N 115.499 115.499 118.849 -3.350 RESID 13 (N): HA 4.592 4.592 4.720 -0.128 RESID 13 (N): C 178.208 178.208 177.330 0.878 RESID 13 (N): CA 55.791 55.791 55.115 0.676 RESID 13 (N): CB 38.044 38.044 38.407 -0.363 RESID 13 (N): H 7.793 7.793 8.154 -0.361 RESID 14 (V): N 121.205 121.205 121.467 -0.262 RESID 14 (V): HA 3.700 3.700 3.802 -0.102 RESID 14 (V): C 176.999 176.999 177.645 -0.646 RESID 14 (V): CA 66.544 66.544 66.818 -0.274 RESID 14 (V): CB 31.425 31.425 31.527 -0.102 RESID 14 (V): H 7.704 7.704 8.155 -0.451 RESID 15 (R): N 121.067 121.067 118.589 2.478 RESID 15 (R): HA 3.714 3.714 4.141 -0.427 RESID 15 (R): C 178.150 178.150 178.151 -0.001 RESID 15 (R): CA 60.520 60.520 59.567 0.953 RESID 15 (R): CB 30.215 30.215 29.387 0.827 RESID 15 (R): H 8.855 8.855 7.862 0.993 RESID 16 (S): N 112.741 112.741 115.175 -2.434 RESID 16 (S): HA 4.245 4.245 4.207 0.038 RESID 16 (S): C 177.177 177.177 176.051 1.126 RESID 16 (S): CA 61.756 61.756 61.260 0.496 RESID 16 (S): CB 62.785 62.785 63.144 -0.359 RESID 16 (S): H 7.987 7.987 7.688 0.299 RESID 17 (L): N 122.703 122.703 116.909 5.794 RESID 17 (L): HA 4.257 4.257 4.452 -0.195 RESID 17 (L): C 179.350 179.350 179.301 0.049 RESID 17 (L): CA 58.484 58.484 56.979 1.505 RESID 17 (L): CB 42.475 42.475 41.260 1.215 RESID 17 (L): H 7.728 7.728 7.542 0.186 RESID 18 (L): N 116.536 116.536 122.445 -5.909 RESID 18 (L): HA 4.231 4.231 4.387 -0.156 RESID 18 (L): C 178.556 178.556 178.885 -0.329 RESID 18 (L): CA 57.275 57.275 57.497 -0.222 RESID 18 (L): CB 41.716 41.716 41.062 0.653 RESID 18 (L): H 8.367 8.367 8.720 -0.353 RESID 19 (T): N 111.172 111.172 111.413 -0.241 RESID 19 (T): HA 4.072 4.072 3.993 0.079 RESID 19 (T): C 175.433 175.433 175.955 -0.522 RESID 19 (T): CA 65.421 65.421 65.348 0.073 RESID 19 (T): CB 69.541 69.541 68.560 0.981 RESID 19 (T): H 7.926 7.926 7.916 0.010 RESID 20 (K): N 117.696 117.696 119.011 -1.315 RESID 20 (K): HA 4.351 4.351 4.005 0.346 RESID 20 (K): C 176.229 176.229 177.335 -1.106 RESID 20 (K): CA 56.514 56.514 56.964 -0.450 RESID 20 (K): CB 32.349 32.349 32.033 0.316 RESID 20 (K): H 7.350 7.350 8.031 -0.681 RESID 21 (W): N 123.258 123.258 122.043 1.215 RESID 21 (W): HA 4.768 4.768 3.693 1.075 RESID 21 (W): C 177.333 177.333 176.188 1.145 RESID 21 (W): CA 54.466 54.466 56.351 -1.885 RESID 21 (W): CB 28.882 28.882 28.427 0.456 RESID 21 (W): H 7.710 7.710 7.147 0.563 RESID 22 (A): N 133.336 133.336 127.939 5.397 RESID 22 (A): HA 4.146 4.146 4.177 -0.031 RESID 22 (A): C 177.467 177.467 177.473 -0.006 RESID 22 (A): CA 54.855 54.855 52.947 1.908 RESID 22 (A): CB 18.964 18.964 19.414 -0.450 RESID 22 (A): H 9.658 9.658 8.170 1.488 RESID 23 (K): N 111.352 111.352 117.225 -5.873 RESID 23 (K): HA 4.000 4.000 4.125 -0.125 RESID 23 (K): C 175.467 175.467 176.267 -0.800 RESID 23 (K): CA 56.522 56.522 57.403 -0.881 RESID 23 (K): CB 33.306 33.306 32.298 1.008 RESID 23 (K): H 5.756 5.756 7.931 -2.175 RESID 24 (V): N 119.937 119.937 118.376 1.561 RESID 24 (V): HA 3.378 3.378 3.616 -0.238 RESID 24 (V): C 175.634 175.634 175.404 0.230 RESID 24 (V): CA 64.463 64.463 63.754 0.709 RESID 24 (V): CB 32.021 32.021 31.773 0.248 RESID 24 (V): H 7.179 7.179 7.250 -0.071 RESID 25 (E): N 127.218 127.218 126.524 0.694 RESID 25 (E): HA 4.408 4.408 4.383 0.025 RESID 25 (E): C 176.448 176.448 175.900 0.548 RESID 25 (E): CA 56.976 56.976 56.344 0.632 RESID 25 (E): CB 31.406 31.406 31.712 -0.306 RESID 25 (E): H 9.017 9.017 8.803 0.214 RESID 26 (R): N 117.397 117.397 119.937 -2.540 RESID 26 (R): HA 4.527 4.527 4.511 0.016 RESID 26 (R): C 173.508 173.508 174.160 -0.652 RESID 26 (R): CA 56.216 56.216 54.974 1.242 RESID 26 (R): CB 33.963 33.963 32.018 1.945 RESID 26 (R): H 7.521 7.521 7.501 0.020 RESID 27 (I): N 123.297 123.297 125.549 -2.252 RESID 27 (I): HA 4.681 4.681 4.419 0.262 RESID 27 (I): C 173.872 173.872 174.922 -1.050 RESID 27 (I): CA 61.090 61.090 60.226 0.864 RESID 27 (I): CB 40.685 40.685 38.837 1.848 RESID 27 (I): H 8.662 8.662 8.482 0.180 RESID 28 (Q): N 125.810 125.810 126.919 -1.109 RESID 28 (Q): HA 4.752 4.752 4.623 0.129 RESID 28 (Q): C 174.329 174.329 174.026 0.303 RESID 28 (Q): CA 54.069 54.069 54.324 -0.255 RESID 28 (Q): CB 32.942 32.942 33.090 -0.148 RESID 28 (Q): H 9.282 9.282 8.399 0.883 RESID 29 (D): N 125.001 125.001 123.020 1.981 RESID 29 (D): HA 4.886 4.886 4.838 0.048 RESID 29 (D): C 175.522 175.522 174.940 0.582 RESID 29 (D): CA 55.456 55.456 52.651 2.805 RESID 29 (D): CB 41.323 41.323 43.439 -2.116 RESID 29 (D): H 8.666 8.666 8.480 0.186 RESID 30 (V): N 116.978 116.978 113.483 3.495 RESID 30 (V): HA 4.644 4.644 4.582 0.062 RESID 30 (V): C 175.448 175.448 174.626 0.822 RESID 30 (V): CA 59.178 59.178 59.515 -0.337 RESID 30 (V): CB 35.124 35.124 34.566 0.558 RESID 30 (V): H 7.784 7.784 8.406 -0.622 RESID 31 (Q): N 121.763 121.763 122.641 -0.878 RESID 31 (Q): HA 4.033 4.033 4.126 -0.093 RESID 31 (Q): C 176.620 176.620 175.402 1.218 RESID 31 (Q): CA 58.183 58.183 57.549 0.634 RESID 31 (Q): CB 28.042 28.042 27.921 0.121 RESID 31 (Q): H 8.515 8.515 8.661 -0.146 RESID 32 (D): N 121.199 121.199 121.752 -0.553 RESID 32 (D): HA 4.975 4.975 4.491 0.484 RESID 32 (D): C 176.998 176.998 174.846 2.152 RESID 32 (D): CA 55.528 55.528 55.055 0.473 RESID 32 (D): CB 40.659 40.659 39.085 1.574 RESID 32 (D): H 9.134 9.134 8.406 0.728 RESID 33 (G): N 106.691 106.691 102.339 4.352 RESID 33 (G): C 171.453 171.453 171.917 -0.464 RESID 33 (G): CA 47.365 47.365 45.895 1.470 RESID 33 (G): H 8.104 8.104 7.884 0.220 RESID 34 (L): N 119.801 119.801 119.527 0.274 RESID 34 (L): HA 5.283 5.283 4.744 0.539 RESID 34 (L): C 174.568 174.568 174.146 0.422 RESID 34 (L): CA 53.568 53.568 55.258 -1.690 RESID 34 (L): CB 49.272 49.272 47.323 1.949 RESID 34 (L): H 8.491 8.491 8.127 0.364 RESID 35 (Q): N 121.349 121.349 123.070 -1.721 RESID 35 (Q): HA 5.217 5.217 5.664 -0.447 RESID 35 (Q): C 174.530 174.530 174.413 0.117 RESID 35 (Q): CA 54.764 54.764 53.918 0.846 RESID 35 (Q): CB 31.480 31.480 30.946 0.534 RESID 35 (Q): H 8.992 8.992 8.870 0.122 RESID 36 (L): N 126.882 126.882 127.133 -0.251 RESID 36 (L): HA 5.358 5.358 5.301 0.057 RESID 36 (L): C 174.519 174.519 177.041 -2.522 RESID 36 (L): CA 54.931 54.931 52.070 2.861 RESID 36 (L): CB 45.251 45.251 43.143 2.108 RESID 36 (L): H 9.826 9.826 8.328 1.498 RESID 37 (D): N 122.748 122.748 120.610 2.138 RESID 37 (D): HA 5.449 5.449 4.863 0.586 RESID 37 (D): C 175.197 175.197 174.704 0.493 RESID 37 (D): CA 53.379 53.379 53.446 -0.067 RESID 37 (D): CB 42.062 42.062 42.244 -0.182 RESID 37 (D): H 8.556 8.556 8.245 0.311 RESID 38 (V): N 124.835 124.835 124.231 0.604 RESID 38 (V): HA 4.141 4.141 3.758 0.383 RESID 38 (V): C 174.081 174.081 174.596 -0.515 RESID 38 (V): CA 60.442 60.442 62.218 -1.776 RESID 38 (V): CB 34.594 34.594 32.405 2.189 RESID 38 (V): H 9.495 9.495 7.725 1.770 RESID 39 (R): N 131.221 131.221 127.662 3.559 RESID 39 (R): HA 4.516 4.516 4.736 -0.220 RESID 39 (R): C 174.144 174.144 175.525 -1.381 RESID 39 (R): CA 53.504 53.504 54.578 -1.074 RESID 39 (R): CB 28.119 28.119 29.787 -1.668 RESID 39 (R): H 9.046 9.046 8.066 0.980 RESID 40 (L): N 129.501 129.501 125.126 4.375 RESID 40 (L): HA 4.026 4.026 4.212 -0.186 RESID 40 (L): C 176.934 176.934 177.723 -0.789 RESID 40 (L): CA 57.863 57.863 56.912 0.951 RESID 40 (L): CB 43.748 43.748 42.339 1.409 RESID 40 (L): H 7.786 7.786 8.499 -0.713 RESID 41 (K): N 112.553 112.553 116.325 -3.772 RESID 41 (K): HA 4.694 4.694 4.534 0.160 RESID 41 (K): CA 54.179 54.179 55.328 -1.149 RESID 41 (K): CB 36.003 36.003 35.369 0.634 RESID 41 (K): H 8.313 8.313 7.364 0.949 RESID 42 (T): HA 3.860 3.860 4.114 -0.254 RESID 42 (T): C 174.883 174.883 173.920 0.963 RESID 42 (T): CA 66.494 66.494 65.059 1.435 RESID 42 (T): CB 68.508 68.508 68.913 -0.405 RESID 43 (D): N 114.795 114.795 117.041 -2.246 RESID 43 (D): HA 4.829 4.829 4.814 0.015 RESID 43 (D): C 176.791 176.791 174.812 1.979 RESID 43 (D): CA 52.921 52.921 53.373 -0.452 RESID 43 (D): CB 42.070 42.070 41.621 0.449 RESID 43 (D): H 7.759 7.759 8.027 -0.268 RESID 44 (T): N 115.323 115.323 116.436 -1.113 RESID 44 (T): HA 5.303 5.303 4.970 0.333 RESID 44 (T): C 171.480 171.480 172.864 -1.384 RESID 44 (T): CA 62.732 62.732 61.202 1.530 RESID 44 (T): CB 72.378 72.378 72.412 -0.035 RESID 44 (T): H 7.551 7.551 8.203 -0.652 RESID 45 (L): N 130.323 130.323 126.718 3.605 RESID 45 (L): HA 4.954 4.954 5.104 -0.150 RESID 45 (L): C 174.048 174.048 173.883 0.165 RESID 45 (L): CA 53.357 53.357 53.850 -0.493 RESID 45 (L): CB 45.735 45.735 45.920 -0.185 RESID 45 (L): H 9.590 9.590 8.894 0.696 RESID 46 (L): N 127.468 127.468 128.040 -0.572 RESID 46 (L): HA 5.150 5.150 5.230 -0.080 RESID 46 (L): C 173.309 173.309 175.480 -2.171 RESID 46 (L): CA 53.587 53.587 53.467 0.120 RESID 46 (L): CB 45.122 45.122 43.140 1.982 RESID 46 (L): H 9.673 9.673 9.097 0.576 RESID 47 (E): N 131.371 131.371 127.210 4.161 RESID 47 (E): HA 5.222 5.222 4.568 0.654 RESID 47 (E): C 173.970 173.970 174.509 -0.539 RESID 47 (E): CA 54.673 54.673 56.572 -1.899 RESID 47 (E): CB 31.910 31.910 30.538 1.372 RESID 47 (E): H 9.400 9.400 8.418 0.982 RESID 48 (L): N 129.742 129.742 127.377 2.365 RESID 48 (L): HA 4.987 4.987 4.593 0.394 RESID 48 (L): C 174.115 174.115 175.011 -0.896 RESID 48 (L): CA 54.673 54.673 53.363 1.310 RESID 48 (L): CB 45.638 45.638 43.635 2.003 RESID 48 (L): H 9.433 9.433 7.836 1.597 RESID 49 (H): N 126.356 126.356 125.896 0.460 RESID 49 (H): HA 5.420 5.420 5.717 -0.297 RESID 49 (H): C 174.293 174.293 174.448 -0.155 RESID 49 (H): CA 55.626 55.626 53.438 2.188 RESID 49 (H): CB 33.850 33.850 32.865 0.985 RESID 49 (H): H 9.575 9.575 9.312 0.263 RESID 50 (I): N 123.679 123.679 125.560 -1.881 RESID 50 (I): HA 5.246 5.246 4.687 0.559 RESID 50 (I): C 175.021 175.021 173.707 1.314 RESID 50 (I): CA 60.592 60.592 59.678 0.914 RESID 50 (I): CB 40.771 40.771 40.020 0.751 RESID 50 (I): H 8.991 8.991 8.561 0.430 RESID 51 (Y): N 126.281 126.281 124.952 1.329 RESID 51 (Y): HA 5.471 5.471 5.507 -0.036 RESID 51 (Y): C 171.145 171.145 172.996 -1.851 RESID 51 (Y): CA 55.612 55.612 55.060 0.552 RESID 51 (Y): CB 41.121 41.121 41.159 -0.038 RESID 51 (Y): H 9.189 9.189 7.919 1.270 RESID 52 (Y): N 120.025 120.025 122.159 -2.134 RESID 52 (Y): HA 3.807 3.807 4.407 -0.600 RESID 52 (Y): C 173.874 173.874 173.452 0.422 RESID 52 (Y): CA 56.962 56.962 55.937 1.025 RESID 52 (Y): CB 39.544 39.544 40.763 -1.219 RESID 52 (Y): H 7.985 7.985 8.571 -0.586 RESID 53 (D): N 127.411 127.411 122.238 5.173 RESID 53 (D): HA 4.693 4.693 4.511 0.182 RESID 53 (D): C 175.962 175.962 175.326 0.636 RESID 53 (D): CA 52.977 52.977 51.020 1.958 RESID 53 (D): CB 43.028 43.028 42.971 0.057 RESID 53 (D): H 7.449 7.449 7.577 -0.128 RESID 54 (H): N 124.486 124.486 122.764 1.722 RESID 54 (H): HA 3.979 3.979 4.489 -0.510 RESID 54 (H): C 175.406 175.406 174.830 0.576 RESID 54 (H): CA 58.617 58.617 56.308 2.309 RESID 54 (H): CB 31.417 31.417 29.579 1.838 RESID 54 (H): H 8.512 8.512 8.566 -0.054 RESID 55 (V): N 120.625 120.625 117.897 2.728 RESID 55 (V): HA 3.536 3.536 3.944 -0.408 RESID 55 (V): C 177.379 177.379 176.029 1.350 RESID 55 (V): CA 65.174 65.174 63.095 2.079 RESID 55 (V): CB 31.274 31.274 32.085 -0.811 RESID 55 (V): H 8.397 8.397 7.757 0.640 RESID 56 (Y): N 115.771 115.771 116.179 -0.408 RESID 56 (Y): HA 4.266 4.266 4.682 -0.416 RESID 56 (Y): C 174.645 174.645 175.643 -0.998 RESID 56 (Y): CA 58.726 58.726 56.304 2.422 RESID 56 (Y): CB 39.566 39.566 38.758 0.808 RESID 56 (Y): H 7.641 7.641 6.899 0.742 RESID 57 (H): N 116.177 116.177 114.670 1.507 RESID 57 (H): HA 3.747 3.747 4.190 -0.443 RESID 57 (H): C 172.860 172.860 172.921 -0.061 RESID 57 (H): CA 56.648 56.648 57.495 -0.847 RESID 57 (H): CB 25.302 25.302 27.351 -2.049 RESID 57 (H): H 7.764 7.764 7.738 0.026 RESID 58 (V): N 104.729 104.729 110.326 -5.597 RESID 58 (V): HA 4.700 4.700 4.554 0.146 RESID 58 (V): CA 56.332 56.332 58.876 -2.544 RESID 58 (V): CB 34.213 34.213 33.791 0.422 RESID 58 (V): H 6.310 6.310 6.850 -0.540 RESID 59 (P): HA 4.345 4.345 4.257 0.088 RESID 59 (P): C 174.254 174.254 176.029 -1.775 RESID 59 (P): CA 61.590 61.590 61.930 -0.340 RESID 59 (P): CB 29.776 29.776 31.712 -1.936 RESID 60 (S): N 116.530 116.530 112.626 3.904 RESID 60 (S): HA 4.899 4.899 4.834 0.065 RESID 60 (S): CA 57.691 57.691 56.722 0.969 RESID 60 (S): CB 66.483 66.483 65.957 0.526 RESID 60 (S): H 8.854 8.854 8.312 0.542 RESID 61 (I): HA 5.704 5.704 4.757 0.947 RESID 61 (I): C 176.160 176.160 174.553 1.607 RESID 61 (I): CA 59.918 59.918 60.840 -0.922 RESID 61 (I): CB 42.789 42.789 42.586 0.203 RESID 62 (K): N 123.794 123.794 127.088 -3.294 RESID 62 (K): HA 5.694 5.694 4.887 0.807 RESID 62 (K): C 174.598 174.598 173.910 0.688 RESID 62 (K): CA 54.508 54.508 55.911 -1.403 RESID 62 (K): CB 35.703 35.703 35.600 0.103 RESID 62 (K): H 9.011 9.011 8.656 0.355 RESID 63 (F): N 116.267 116.267 120.980 -4.713 RESID 63 (F): HA 6.313 6.313 5.499 0.814 RESID 63 (F): C 173.139 173.139 173.311 -0.172 RESID 63 (F): CA 56.593 56.593 55.717 0.876 RESID 63 (F): CB 42.941 42.941 42.900 0.041 RESID 63 (F): H 9.776 9.776 7.431 2.345 RESID 64 (R): N 116.428 116.428 118.339 -1.911 RESID 64 (R): HA 4.781 4.781 4.954 -0.173 RESID 64 (R): C 173.867 173.867 174.431 -0.564 RESID 64 (R): CA 55.757 55.757 55.100 0.657 RESID 64 (R): CB 35.068 35.068 33.910 1.158 RESID 64 (R): H 9.257 9.257 8.315 0.942 RESID 65 (L): N 121.826 121.826 123.216 -1.390 RESID 65 (L): HA 5.449 5.449 4.523 0.926 RESID 65 (L): C 174.002 174.002 176.463 -2.461 RESID 65 (L): CA 53.826 53.826 55.094 -1.268 RESID 65 (L): CB 46.672 46.672 43.169 3.503 RESID 65 (L): H 9.041 9.041 8.917 0.124 RESID 66 (W): N 120.671 120.671 122.133 -1.462 RESID 66 (W): HA 5.323 5.323 5.370 -0.047 RESID 66 (W): C 175.763 175.763 175.397 0.366 RESID 66 (W): CA 55.082 55.082 56.482 -1.400 RESID 66 (W): CB 33.171 33.171 33.731 -0.560 RESID 66 (W): H 9.366 9.366 8.656 0.710 RESID 67 (S): N 117.273 117.273 117.486 -0.213 RESID 67 (S): HA 5.297 5.297 5.178 0.119 RESID 67 (S): C 174.327 174.327 174.251 0.076 RESID 67 (S): CA 56.883 56.883 56.177 0.706 RESID 67 (S): CB 65.230 65.230 63.999 1.231 RESID 67 (S): H 9.750 9.750 9.320 0.430 RESID 68 (L): N 126.002 126.002 130.178 -4.176 RESID 68 (L): HA 4.758 4.758 4.432 0.326 RESID 68 (L): C 176.022 176.022 176.326 -0.304 RESID 68 (L): CA 54.379 54.379 55.991 -1.612 RESID 68 (L): CB 43.371 43.371 42.553 0.817 RESID 68 (L): H 8.119 8.119 8.636 -0.517 RESID 69 (D): N 124.828 124.828 125.607 -0.779 RESID 69 (D): HA 4.781 4.781 4.904 -0.123 RESID 69 (D): C 176.396 176.396 175.765 0.631 RESID 69 (D): CA 54.383 54.383 53.737 0.646 RESID 69 (D): CB 41.992 41.992 42.913 -0.920 RESID 69 (D): H 8.572 8.572 8.085 0.487 RESID 70 (T): N 114.913 114.913 115.205 -0.292 RESID 70 (T): HA 4.531 4.531 4.474 0.057 RESID 70 (T): C 174.451 174.451 174.794 -0.343 RESID 70 (T): CA 61.742 61.742 61.451 0.291 RESID 70 (T): CB 69.950 69.950 68.639 1.311 RESID 70 (T): H 8.403 8.403 8.367 0.036 RESID 71 (E): N 123.605 123.605 121.528 2.077 RESID 71 (E): HA 4.241 4.241 4.028 0.213 RESID 71 (E): C 176.451 176.451 177.262 -0.811 RESID 71 (E): CA 57.207 57.207 59.096 -1.889 RESID 71 (E): CB 30.410 30.410 29.550 0.860 RESID 71 (E): H 8.542 8.542 8.610 -0.068 RESID 72 (E): N 119.641 119.641 116.961 2.680 RESID 72 (E): HA 4.111 4.111 4.391 -0.280 RESID 72 (E): C 175.577 175.577 175.246 0.331 RESID 72 (E): CA 57.097 57.097 56.134 0.963 RESID 72 (E): CB 29.343 29.343 30.250 -0.906 RESID 72 (E): H 8.503 8.503 8.233 0.270 RESID 73 (D): N 117.882 117.882 119.593 -1.711 RESID 73 (D): HA 4.571 4.571 4.394 0.177 RESID 73 (D): C 176.077 176.077 175.503 0.574 RESID 73 (D): CA 54.494 54.494 55.079 -0.585 RESID 73 (D): CB 40.938 40.938 38.759 2.179 RESID 73 (D): H 8.228 8.228 8.425 -0.197 RESID 74 (I): N 120.809 120.809 112.391 8.418 RESID 74 (I): HA 4.209 4.209 4.244 -0.035 RESID 74 (I): C 175.939 175.939 175.753 0.186 RESID 74 (I): CA 61.326 61.326 60.367 0.959 RESID 74 (I): CB 38.669 38.669 38.462 0.207 RESID 74 (I): H 8.089 8.089 8.026 0.063 RESID 75 (S): N 119.402 119.402 115.724 3.678 RESID 75 (S): HA 4.652 4.652 4.203 0.449 RESID 75 (S): C 174.313 174.313 174.044 0.269 RESID 75 (S): CA 58.778 58.778 58.803 -0.025 RESID 75 (S): CB 63.860 63.860 63.120 0.740 RESID 75 (S): H 8.449 8.449 8.289 0.160 RESID 76 (S): N 118.644 118.644 115.511 3.133 RESID 76 (S): HA 4.588 4.588 4.469 0.119 RESID 76 (S): C 173.094 173.094 173.276 -0.182 RESID 76 (S): CA 57.772 57.772 58.618 -0.846 RESID 76 (S): CB 64.461 64.461 64.253 0.208 RESID 76 (S): H 8.280 8.280 7.757 0.523 RESID 77 (L): N 123.896 123.896 114.952 8.944 RESID 77 (L): HA 4.998 4.998 5.015 -0.017 RESID 77 (L): C 177.081 177.081 175.205 1.876 RESID 77 (L): CA 55.008 55.008 54.568 0.440 RESID 77 (L): CB 44.021 44.021 45.094 -1.073 RESID 77 (L): H 7.981 7.981 8.188 -0.207 RESID 78 (R): N 123.195 123.195 120.315 2.880 RESID 78 (R): HA 4.959 4.959 4.804 0.155 RESID 78 (R): C 174.994 174.994 174.514 0.480 RESID 78 (R): CA 54.664 54.664 55.101 -0.437 RESID 78 (R): CB 33.280 33.280 33.115 0.165 RESID 78 (R): H 9.013 9.013 8.283 0.730 RESID 79 (L): N 128.388 128.388 126.122 2.266 RESID 79 (L): HA 3.778 3.778 4.016 -0.238 RESID 79 (L): C 177.216 177.216 176.032 1.184 RESID 79 (L): CA 56.049 56.049 55.248 0.801 RESID 79 (L): CB 42.285 42.285 42.225 0.060 RESID 79 (L): H 8.807 8.807 8.703 0.104 RESID 80 (L): N 127.521 127.521 128.634 -1.113 RESID 80 (L): HA 4.563 4.563 4.548 0.015 RESID 80 (L): C 176.354 176.354 176.261 0.093 RESID 80 (L): CA 54.161 54.161 54.775 -0.614 RESID 80 (L): CB 43.410 43.410 43.057 0.353 RESID 80 (L): H 8.478 8.478 8.252 0.226 RESID 81 (T): N 121.108 121.108 118.126 2.982 RESID 81 (T): HA 4.391 4.391 4.565 -0.174 RESID 81 (T): C 173.678 173.678 174.190 -0.512 RESID 81 (T): CA 61.112 61.112 61.784 -0.672 RESID 81 (T): CB 68.941 68.941 68.790 0.152 RESID 81 (T): H 8.735 8.735 8.305 0.430 RESID 82 (L): N 125.276 125.276 125.102 0.174 RESID 82 (L): HA 4.771 4.771 4.925 -0.154 RESID 82 (L): C 177.192 177.192 175.602 1.590 RESID 82 (L): CA 53.414 53.414 52.743 0.671 RESID 82 (L): CB 44.525 44.525 43.416 1.109 RESID 82 (L): H 7.985 7.985 8.070 -0.085 RESID 83 (S): N 118.590 118.590 115.134 3.456 RESID 83 (S): HA 4.591 4.591 4.447 0.144 RESID 83 (S): C 174.317 174.317 175.500 -1.183 RESID 83 (S): CA 57.202 57.202 58.200 -0.998 RESID 83 (S): CB 65.345 65.345 64.898 0.447 RESID 83 (S): H 9.214 9.214 8.525 0.688 RESID 84 (D): N 121.149 121.149 120.132 1.017 RESID 84 (D): HA 4.343 4.343 4.486 -0.143 RESID 84 (D): C 178.027 178.027 178.048 -0.021 RESID 84 (D): CA 58.791 58.791 57.308 1.483 RESID 84 (D): CB 41.986 41.986 41.114 0.872 RESID 84 (D): H 9.014 9.014 8.876 0.138 RESID 85 (S): N 111.874 111.874 114.699 -2.825 RESID 85 (S): HA 4.110 4.110 4.050 0.060 RESID 85 (S): C 177.696 177.696 175.351 2.345 RESID 85 (S): CA 61.560 61.560 61.472 0.088 RESID 85 (S): CB 62.355 62.355 62.973 -0.618 RESID 85 (S): H 8.467 8.467 8.491 -0.024 RESID 86 (E): N 122.948 122.948 117.979 4.969 RESID 86 (E): HA 4.077 4.077 4.226 -0.149 RESID 86 (E): C 180.335 180.335 177.786 2.549 RESID 86 (E): CA 59.036 59.036 57.669 1.367 RESID 86 (E): CB 30.819 30.819 29.773 1.046 RESID 86 (E): H 7.660 7.660 7.806 -0.146 RESID 87 (L): N 122.341 122.341 121.478 0.863 RESID 87 (L): HA 3.883 3.883 3.949 -0.066 RESID 87 (L): C 178.818 178.818 178.724 0.094 RESID 87 (L): CA 58.074 58.074 57.667 0.407 RESID 87 (L): CB 42.371 42.371 41.891 0.480 RESID 87 (L): H 8.878 8.878 8.010 0.868 RESID 88 (R): N 115.874 115.874 118.535 -2.661 RESID 88 (R): HA 4.126 4.126 3.967 0.159 RESID 88 (R): C 176.552 176.552 178.015 -1.463 RESID 88 (R): CA 58.720 58.720 58.733 -0.013 RESID 88 (R): CB 29.785 29.785 29.517 0.268 RESID 88 (R): H 7.956 7.956 8.350 -0.394 RESID 89 (S): N 112.295 112.295 112.418 -0.123 RESID 89 (S): HA 4.565 4.565 4.240 0.325 RESID 89 (S): C 174.817 174.817 175.657 -0.840 RESID 89 (S): CA 60.043 60.043 60.868 -0.825 RESID 89 (S): CB 63.858 63.858 63.192 0.666 RESID 89 (S): H 7.481 7.481 7.479 0.002 RESID 90 (I): N 116.577 116.577 113.994 2.583 RESID 90 (I): HA 4.438 4.438 4.272 0.166 RESID 90 (I): C 174.636 174.636 175.468 -0.832 RESID 90 (I): CA 62.262 62.262 61.507 0.755 RESID 90 (I): CB 40.609 40.609 39.024 1.585 RESID 90 (I): H 7.372 7.372 7.799 -0.427 RESID 91 (L): N 119.723 119.723 119.552 0.171 RESID 91 (L): HA 4.641 4.641 4.316 0.325 RESID 91 (L): C 175.178 175.178 176.178 -1.000 RESID 91 (L): CA 52.813 52.813 54.431 -1.618 RESID 91 (L): CB 43.673 43.673 42.455 1.218 RESID 91 (L): H 7.900 7.900 7.777 0.123 RESID 92 (N): N 119.687 119.687 119.167 0.520 RESID 92 (N): HA 4.983 4.983 4.831 0.152 RESID 92 (N): C 174.978 174.978 174.407 0.571 RESID 92 (N): CA 51.371 51.371 52.136 -0.765 RESID 92 (N): CB 37.731 37.731 39.539 -1.808 RESID 92 (N): H 8.916 8.916 8.391 0.525 RESID 93 (L): N 121.052 121.052 124.119 -3.067 RESID 93 (L): HA 3.946 3.946 4.349 -0.403 RESID 93 (L): C 177.367 177.367 178.362 -0.995 RESID 93 (L): CA 57.051 57.051 55.934 1.117 RESID 93 (L): CB 42.772 42.772 42.167 0.605 RESID 93 (L): H 8.172 8.172 8.691 -0.519 RESID 94 (G): N 105.340 105.340 106.965 -1.625 RESID 94 (G): C 176.133 176.133 175.985 0.148 RESID 94 (G): CA 47.349 47.349 47.178 0.171 RESID 94 (G): H 8.281 8.281 8.062 0.219 RESID 95 (T): N 117.040 117.040 117.988 -0.948 RESID 95 (T): HA 4.242 4.242 4.475 -0.233 RESID 95 (T): C 175.349 175.349 174.729 0.620 RESID 95 (T): CA 61.859 61.859 61.818 0.041 RESID 95 (T): CB 68.399 68.399 70.005 -1.607 RESID 95 (T): H 8.419 8.419 8.136 0.283 RESID 96 (F): N 122.590 122.590 120.236 2.354 RESID 96 (F): HA 4.722 4.722 4.529 0.193 RESID 96 (F): C 174.704 174.704 175.547 -0.843 RESID 96 (F): CA 58.599 58.599 58.105 0.494 RESID 96 (F): CB 39.149 39.149 40.088 -0.939 RESID 96 (F): H 8.517 8.517 8.373 0.144 RESID 97 (S): N 114.201 114.201 113.895 0.306 RESID 97 (S): HA 4.859 4.859 4.622 0.237 RESID 97 (S): C 173.002 173.002 172.899 0.103 RESID 97 (S): CA 57.346 57.346 57.654 -0.308 RESID 97 (S): CB 65.739 65.739 65.326 0.413 RESID 97 (S): H 9.129 9.129 8.279 0.850 RESID 98 (V): N 120.191 120.191 118.416 1.775 RESID 98 (V): HA 5.519 5.519 4.534 0.985 RESID 98 (V): C 175.574 175.574 174.611 0.963 RESID 98 (V): CA 59.390 59.390 61.169 -1.779 RESID 98 (V): CB 35.426 35.426 36.413 -0.987 RESID 98 (V): H 8.655 8.655 8.385 0.270 RESID 99 (T): N 120.623 120.623 120.514 0.109 RESID 99 (T): HA 4.729 4.729 4.698 0.031 RESID 99 (T): C 172.605 172.605 172.463 0.142 RESID 99 (T): CA 61.114 61.114 62.089 -0.975 RESID 99 (T): CB 71.850 71.850 70.645 1.205 RESID 99 (T): H 8.997 8.997 8.550 0.447 RESID 100 (L): N 127.613 127.613 128.928 -1.315 RESID 100 (L): HA 4.949 4.949 5.224 -0.276 RESID 100 (L): C 176.666 176.666 175.926 0.740 RESID 100 (L): CA 54.689 54.689 53.926 0.763 RESID 100 (L): CB 43.166 43.166 43.586 -0.420 RESID 100 (L): H 8.766 8.766 8.586 0.180 RESID 101 (S): N 119.771 119.771 121.758 -1.987 RESID 101 (S): HA 4.749 4.749 4.943 -0.194 RESID 101 (S): C 173.477 173.477 172.381 1.096 RESID 101 (S): CA 57.514 57.514 56.875 0.639 RESID 101 (S): CB 65.024 65.024 66.235 -1.211 RESID 101 (S): H 8.926 8.926 8.660 0.266 RESID 102 (T): N 117.853 117.853 118.530 -0.677 RESID 102 (T): HA 4.618 4.618 4.713 -0.095 RESID 102 (T): C 174.020 174.020 174.033 -0.013 RESID 102 (T): CA 61.991 61.991 60.871 1.120 RESID 102 (T): CB 69.972 69.972 70.961 -0.989 RESID 102 (T): H 8.409 8.409 8.247 0.162 RESID 103 (D): N 125.295 125.295 123.640 1.655 RESID 103 (D): HA 4.708 4.708 4.801 -0.093 RESID 103 (D): C 176.908 176.908 178.649 -1.741 RESID 103 (D): CA 53.559 53.559 53.581 -0.022 RESID 103 (D): CB 42.245 42.245 42.711 -0.466 RESID 103 (D): H 8.598 8.598 8.207 0.391 RESID 104 (M): N 122.470 122.470 118.638 3.832 RESID 104 (M): HA 4.270 4.270 4.343 -0.073 RESID 104 (M): C 177.354 177.354 176.224 1.130 RESID 104 (M): CA 57.300 57.300 57.769 -0.469 RESID 104 (M): CB 32.108 32.108 32.467 -0.359 RESID 104 (M): H 8.719 8.719 8.528 0.191 RESID 105 (E): N 118.752 118.752 118.285 0.467 RESID 105 (E): HA 4.236 4.236 4.267 -0.031 RESID 105 (E): C 177.172 177.172 176.422 0.750 RESID 105 (E): CA 57.729 57.729 56.203 1.526 RESID 105 (E): CB 29.776 29.776 29.622 0.154 RESID 105 (E): H 8.306 8.306 7.733 0.573 RESID 106 (M): N 116.736 116.736 116.533 0.203 RESID 106 (M): HA 4.329 4.329 4.053 0.276 RESID 106 (M): C 176.319 176.319 174.854 1.465 RESID 106 (M): CA 55.514 55.514 56.435 -0.921 RESID 106 (M): CB 31.566 31.566 31.410 0.157 RESID 106 (M): H 8.206 8.206 7.811 0.395 RESID 107 (K): N 117.661 117.661 117.401 0.260 RESID 107 (K): HA 4.086 4.086 4.249 -0.163 RESID 107 (K): C 176.049 176.049 175.539 0.510 RESID 107 (K): CA 57.100 57.100 56.816 0.284 RESID 107 (K): CB 30.890 30.890 32.668 -1.778 RESID 107 (K): H 8.382 8.382 8.351 0.031 RESID 108 (S): N 113.019 113.019 113.940 -0.921 RESID 108 (S): HA 4.566 4.566 4.646 -0.080 RESID 108 (S): C 172.969 172.969 172.168 0.801 RESID 108 (S): CA 56.997 56.997 56.875 0.122 RESID 108 (S): CB 65.035 65.035 65.646 -0.611 RESID 108 (S): H 7.892 7.892 7.409 0.483 RESID 109 (V): N 121.915 121.915 118.785 3.130 RESID 109 (V): HA 4.402 4.402 4.227 0.175 RESID 109 (V): C 174.706 174.706 173.467 1.239 RESID 109 (V): CA 61.974 61.974 60.663 1.311 RESID 109 (V): CB 33.080 33.080 35.101 -2.021 RESID 109 (V): H 7.878 7.878 7.770 0.108 RESID 110 (Y): N 122.247 122.247 117.688 4.559 RESID 110 (Y): HA 4.336 4.336 4.785 -0.449 RESID 110 (Y): C 173.915 173.915 173.760 0.155 RESID 110 (Y): CA 57.263 57.263 55.627 1.636 RESID 110 (Y): CB 43.222 43.222 41.298 1.923 RESID 110 (Y): H 8.317 8.317 7.889 0.428 RESID 111 (Y): N 117.096 117.096 119.031 -1.935 RESID 111 (Y): HA 4.869 4.869 4.678 0.191 RESID 111 (Y): C 175.418 175.418 175.156 0.262 RESID 111 (Y): CA 57.183 57.183 56.197 0.986 RESID 111 (Y): CB 38.681 38.681 37.057 1.624 RESID 111 (Y): H 8.690 8.690 8.517 0.173 RESID 112 (Y): N 120.208 120.208 122.613 -2.405 RESID 112 (Y): HA 4.939 4.939 4.965 -0.026 RESID 112 (Y): C 176.674 176.674 176.435 0.239 RESID 112 (Y): CA 57.567 57.567 58.836 -1.269 RESID 112 (Y): CB 39.924 39.924 37.307 2.617 RESID 112 (Y): H 9.374 9.374 8.536 0.838 RESID 113 (I): N 121.490 121.490 124.681 -3.191 RESID 113 (I): HA 4.821 4.821 4.300 0.521 RESID 113 (I): C 176.329 176.329 176.038 0.291 RESID 113 (I): CA 60.039 60.039 60.997 -0.958 RESID 113 (I): CB 36.965 36.965 39.318 -2.353 RESID 113 (I): H 8.076 8.076 8.072 0.004 RESID 114 (N): N 129.212 129.212 125.468 3.744 RESID 114 (N): HA 4.701 4.701 4.575 0.126 RESID 114 (N): C 175.914 175.914 174.681 1.233 RESID 114 (N): CA 55.022 55.022 54.989 0.033 RESID 114 (N): CB 38.549 38.549 38.859 -0.310 RESID 114 (N): H 8.959 8.959 9.084 -0.125 RESID 115 (N): N 121.613 121.613 121.134 0.479 RESID 115 (N): HA 4.869 4.869 5.140 -0.271 RESID 115 (N): C 178.040 178.040 176.051 1.989 RESID 115 (N): CA 52.780 52.780 53.050 -0.270 RESID 115 (N): CB 39.096 39.096 39.113 -0.017 RESID 115 (N): H 8.464 8.464 8.454 0.010 RESID 116 (C): N 120.777 120.777 117.328 3.449 RESID 116 (C): HA 3.744 3.744 3.874 -0.130 RESID 116 (C): C 174.635 174.635 175.104 -0.469 RESID 116 (C): CA 60.087 60.087 60.952 -0.865 RESID 116 (C): CB 27.456 27.456 26.804 0.652 RESID 116 (C): H 8.256 8.256 8.055 0.201 RESID 117 (D): N 119.926 119.926 122.835 -2.909 RESID 117 (D): HA 4.899 4.899 4.759 0.140 RESID 117 (D): C 176.225 176.225 176.087 0.138 RESID 117 (D): CA 53.410 53.410 54.231 -0.821 RESID 117 (D): CB 40.174 40.174 38.818 1.356 RESID 117 (D): H 8.420 8.420 8.364 0.056 RESID 118 (T): N 116.185 116.185 114.967 1.218 RESID 118 (T): HA 4.315 4.315 4.304 0.011 RESID 118 (T): C 175.349 175.349 175.627 -0.278 RESID 118 (T): CA 66.029 66.029 67.166 -1.137 RESID 118 (T): CB 69.654 69.654 69.586 0.068 RESID 118 (T): H 7.712 7.712 7.730 -0.018 RESID 119 (D): N 120.938 120.938 120.870 0.068 RESID 119 (D): HA 4.533 4.533 4.613 -0.080 RESID 119 (D): C 177.991 177.991 177.113 0.878 RESID 119 (D): CA 56.906 56.906 57.400 -0.494 RESID 119 (D): CB 40.937 40.937 39.974 0.963 RESID 119 (D): H 8.730 8.730 8.786 -0.056 RESID 120 (A): N 122.818 122.818 120.031 2.787 RESID 120 (A): HA 4.178 4.178 4.301 -0.123 RESID 120 (A): C 178.787 178.787 177.979 0.808 RESID 120 (A): CA 53.891 53.891 52.912 0.979 RESID 120 (A): CB 18.471 18.471 18.773 -0.302 RESID 120 (A): H 8.033 8.033 8.000 0.033 RESID 121 (N): N 116.085 116.085 117.079 -0.994 RESID 121 (N): HA 4.634 4.634 4.686 -0.052 RESID 121 (N): C 176.235 176.235 177.010 -0.775 RESID 121 (N): CA 54.496 54.496 55.569 -1.073 RESID 121 (N): CB 38.889 38.889 39.870 -0.981 RESID 121 (N): H 8.128 8.128 7.856 0.272 RESID 122 (V): N 117.803 117.803 116.312 1.491 RESID 122 (V): HA 3.962 3.962 4.055 -0.093 RESID 122 (V): C 176.973 176.973 176.649 0.324 RESID 122 (V): CA 63.916 63.916 62.740 1.176 RESID 122 (V): CB 32.895 32.895 32.386 0.509 RESID 122 (V): H 8.262 8.262 8.200 0.062 RESID 123 (G): N 110.472 110.472 108.937 1.535 RESID 123 (G): C 174.107 174.107 175.061 -0.954 RESID 123 (G): CA 45.401 45.401 46.993 -1.592 RESID 123 (G): H 8.172 8.172 8.706 -0.534 RESID 124 (S): N 113.065 113.065 115.594 -2.529 RESID 124 (S): HA 4.529 4.529 4.393 0.136 RESID 124 (S): C 174.664 174.664 174.054 0.610 RESID 124 (S): CA 58.981 58.981 59.293 -0.312 RESID 124 (S): CB 64.492 64.492 65.098 -0.606 RESID 124 (S): H 8.139 8.139 8.320 -0.181 RESID 125 (D): N 121.312 121.312 119.917 1.395 RESID 125 (D): HA 4.707 4.707 4.918 -0.211 RESID 125 (D): C 177.029 177.029 175.947 1.082 RESID 125 (D): CA 54.232 54.232 53.638 0.594 RESID 125 (D): CB 40.878 40.878 43.757 -2.878 RESID 125 (D): H 8.146 8.146 8.251 -0.105 RESID 126 (V): N 123.444 123.444 121.815 1.629 RESID 126 (V): HA 3.826 3.826 3.759 0.067 RESID 126 (V): C 177.304 177.304 177.629 -0.325 RESID 126 (V): CA 65.899 65.899 64.509 1.390 RESID 126 (V): CB 32.222 32.222 31.846 0.376 RESID 126 (V): H 8.474 8.474 8.506 -0.032 RESID 127 (E): N 120.874 120.874 119.871 1.003 RESID 127 (E): HA 3.933 3.933 4.225 -0.292 RESID 127 (E): CA 58.660 58.660 58.775 -0.115 RESID 127 (E): CB 29.080 29.080 29.159 -0.079 RESID 127 (E): H 8.504 8.504 8.575 -0.071 RESID 128 (H): HA 4.749 4.749 4.870 -0.121 RESID 128 (H): C 174.898 174.898 174.788 0.110 RESID 128 (H): CA 56.448 56.448 54.065 2.383 RESID 128 (H): CB 29.045 29.045 28.197 0.848 RESID 129 (Y): N 122.615 122.615 122.914 -0.299 RESID 129 (Y): HA 4.000 4.000 4.474 -0.474 RESID 129 (Y): C 178.544 178.544 176.945 1.599 RESID 129 (Y): CA 62.108 62.108 61.827 0.281 RESID 129 (Y): CB 39.542 39.542 39.277 0.265 RESID 129 (Y): H 8.118 8.118 7.891 0.227 RESID 130 (L): N 116.037 116.037 118.657 -2.620 RESID 130 (L): HA 4.349 4.349 4.212 0.137 RESID 130 (L): C 179.368 179.368 179.314 0.054 RESID 130 (L): CA 58.816 58.816 57.949 0.867 RESID 130 (L): CB 41.369 41.369 40.965 0.404 RESID 130 (L): H 9.092 9.092 8.587 0.505 RESID 131 (T): N 113.629 113.629 109.040 4.589 RESID 131 (T): HA 4.007 4.007 4.209 -0.202 RESID 131 (T): C 177.255 177.255 176.158 1.097 RESID 131 (T): CA 66.505 66.505 65.178 1.327 RESID 131 (T): CB 68.052 68.052 69.015 -0.963 RESID 131 (T): H 8.129 8.129 7.879 0.250 RESID 132 (R): N 124.720 124.720 121.920 2.800 RESID 132 (R): HA 4.116 4.116 4.025 0.091 RESID 132 (R): C 178.921 178.921 177.787 1.134 RESID 132 (R): CA 60.037 60.037 59.071 0.966 RESID 132 (R): CB 30.274 30.274 30.235 0.039 RESID 132 (R): H 8.187 8.187 8.151 0.036 RESID 133 (W): N 120.307 120.307 119.728 0.579 RESID 133 (W): HA 4.227 4.227 4.483 -0.256 RESID 133 (W): C 177.823 177.823 177.566 0.257 RESID 133 (W): CA 62.470 62.470 60.096 2.374 RESID 133 (W): CB 28.755 28.755 29.961 -1.206 RESID 133 (W): H 9.167 9.167 8.246 0.921 RESID 134 (I): N 117.595 117.595 121.126 -3.531 RESID 134 (I): HA 3.583 3.583 3.166 0.417 RESID 134 (I): C 176.333 176.333 177.706 -1.373 RESID 134 (I): CA 60.708 60.708 64.404 -3.696 RESID 134 (I): CB 37.133 37.133 38.239 -1.106 RESID 134 (I): H 9.000 9.000 7.954 1.046 RESID 135 (S): N 116.548 116.548 113.649 2.899 RESID 135 (S): HA 3.931 3.931 3.892 0.039 RESID 135 (S): C 174.339 174.339 175.888 -1.549 RESID 135 (S): CA 62.535 62.535 61.136 1.399 RESID 135 (S): CB 62.820 62.820 62.892 -0.072 RESID 135 (S): H 7.592 7.592 8.210 -0.618 RESID 136 (L): N 119.693 119.693 119.566 0.127 RESID 136 (L): HA 4.197 4.197 4.165 0.032 RESID 136 (L): C 178.376 178.376 176.945 1.431 RESID 136 (L): CA 57.116 57.116 56.428 0.688 RESID 136 (L): CB 42.988 42.988 42.400 0.588 RESID 136 (L): H 7.247 7.247 7.610 -0.363 RESID 137 (Y): N 116.295 116.295 114.840 1.455 RESID 137 (Y): HA 3.644 3.644 4.306 -0.662 RESID 137 (Y): C 178.142 178.142 177.316 0.826 RESID 137 (Y): CA 61.396 61.396 59.460 1.936 RESID 137 (Y): CB 37.907 37.907 38.669 -0.762 RESID 137 (Y): H 8.057 8.057 7.805 0.252 RESID 138 (I): N 117.755 117.755 120.424 -2.669 RESID 138 (I): HA 3.818 3.818 4.067 -0.249 RESID 138 (I): C 176.943 176.943 176.329 0.614 RESID 138 (I): CA 61.684 61.684 60.145 1.539 RESID 138 (I): CB 36.768 36.768 37.746 -0.978 RESID 138 (I): H 8.371 8.371 8.357 0.014 RESID 139 (R): N 118.103 118.103 118.836 -0.733 RESID 139 (R): HA 4.075 4.075 4.248 -0.173 RESID 139 (R): C 176.776 176.776 176.742 0.034 RESID 139 (R): CA 57.529 57.529 58.404 -0.875 RESID 139 (R): CB 29.841 29.841 29.602 0.239 RESID 139 (R): H 6.762 6.762 8.069 -1.307 RESID 140 (I): N 117.603 117.603 117.384 0.219 RESID 140 (I): HA 3.771 3.771 3.992 -0.221 RESID 140 (I): C 176.448 176.448 176.194 0.254 RESID 140 (I): CA 63.370 63.370 62.553 0.817 RESID 140 (I): CB 38.819 38.819 38.041 0.777 RESID 140 (I): H 7.056 7.056 7.167 -0.111 RESID 141 (F): N 114.969 114.969 118.114 -3.145 RESID 141 (F): HA 4.394 4.394 4.580 -0.186 RESID 141 (F): C 175.503 175.503 175.076 0.427 RESID 141 (F): CA 58.126 58.126 58.602 -0.476 RESID 141 (F): CB 40.438 40.438 41.676 -1.238 RESID 141 (F): H 7.287 7.287 7.810 -0.523 RESID 142 (D): N 116.492 116.492 117.690 -1.198 RESID 142 (D): HA 4.745 4.745 4.938 -0.193 RESID 142 (D): C 175.131 175.131 175.504 -0.373 RESID 142 (D): CA 54.013 54.013 53.842 0.171 RESID 142 (D): CB 42.996 42.996 43.005 -0.009 RESID 142 (D): H 7.697 7.697 8.171 -0.474 RESID 143 (L): N 126.435 126.435 122.006 4.429 RESID 143 (L): HA 4.186 4.186 4.273 -0.087 RESID 143 (L): C 177.297 177.297 176.762 0.535 RESID 143 (L): CA 56.940 56.940 55.624 1.316 RESID 143 (L): CB 42.609 42.609 41.904 0.705 RESID 143 (L): H 8.790 8.790 8.664 0.126 RESID 144 (N): N 114.711 114.711 114.881 -0.170 RESID 144 (N): HA 4.823 4.823 4.747 0.076 RESID 144 (N): C 174.879 174.879 174.483 0.396 RESID 144 (N): CA 53.151 53.151 53.395 -0.244 RESID 144 (N): CB 39.695 39.695 39.524 0.171 RESID 144 (N): H 8.569 8.569 7.990 0.579 RESID 145 (F): N 121.472 121.472 121.237 0.235 RESID 145 (F): HA 4.509 4.509 4.571 -0.062 RESID 145 (F): C 173.397 173.397 173.384 0.013 RESID 145 (F): CA 57.895 57.895 56.533 1.362 RESID 145 (F): CB 38.987 38.987 38.836 0.151 RESID 145 (F): H 7.214 7.214 7.963 -0.749 RESID 146 (V): N 128.813 128.813 124.570 4.243 RESID 146 (V): HA 4.072 4.072 4.273 -0.201 RESID 146 (V): CA 58.698 58.698 57.961 0.737 RESID 146 (V): CB 33.469 33.469 31.445 2.024 RESID 146 (V): H 7.666 7.666 8.161 -0.495 N HA C CA CB H RESID 2 (L): 2.432 0.112 0.198 -0.237 1.085 1.126 RESID 3 (T): 2.060 -0.282 -1.276 0.219 0.841 0.522 RESID 4 (L): 1.838 -0.465 ----- 0.971 -0.204 0.033 RESID 5 (P): ----- -0.040 1.931 1.228 0.002 ----- RESID 6 (E): 0.610 -0.201 1.267 1.050 -0.221 -0.720 RESID 7 (Y): 2.924 -0.575 -0.417 2.127 -1.807 0.654 RESID 8 (N): -0.642 0.311 1.326 0.232 0.402 0.198 RESID 9 (E): 0.827 -0.057 0.666 0.015 0.136 -0.313 RESID 10 (Q): -0.337 -0.129 1.259 1.746 1.535 -0.070 RESID 11 (I): 1.649 0.108 ----- -2.456 -1.264 0.501 RESID 12 (P): ----- -0.288 1.371 1.718 0.334 ----- RESID 13 (N): -3.350 -0.128 0.878 0.676 -0.363 -0.361 RESID 14 (V): -0.262 -0.102 -0.646 -0.274 -0.102 -0.451 RESID 15 (R): 2.478 -0.427 -0.001 0.953 0.827 0.993 RESID 16 (S): -2.434 0.038 1.126 0.496 -0.359 0.299 RESID 17 (L): 5.794 -0.195 0.049 1.505 1.215 0.186 RESID 18 (L): -5.909 -0.156 -0.329 -0.222 0.653 -0.353 RESID 19 (T): -0.241 0.079 -0.522 0.073 0.981 0.010 RESID 20 (K): -1.315 0.346 -1.106 -0.450 0.316 -0.681 RESID 21 (W): 1.215 1.075 1.145 -1.885 0.456 0.563 RESID 22 (A): 5.397 -0.031 -0.006 1.908 -0.450 1.488 RESID 23 (K): -5.873 -0.125 -0.800 -0.881 1.008 -2.175 RESID 24 (V): 1.561 -0.238 0.230 0.709 0.248 -0.071 RESID 25 (E): 0.694 0.025 0.548 0.632 -0.306 0.214 RESID 26 (R): -2.540 0.016 -0.652 1.242 1.945 0.020 RESID 27 (I): -2.252 0.262 -1.050 0.864 1.848 0.180 RESID 28 (Q): -1.109 0.129 0.303 -0.255 -0.148 0.883 RESID 29 (D): 1.981 0.048 0.582 2.805 -2.116 0.186 RESID 30 (V): 3.495 0.062 0.822 -0.337 0.558 -0.622 RESID 31 (Q): -0.878 -0.093 1.218 0.634 0.121 -0.146 RESID 32 (D): -0.553 0.484 2.152 0.473 1.574 0.728 RESID 33 (G): 4.352 ----- -0.464 1.470 ----- 0.220 RESID 34 (L): 0.274 0.539 0.422 -1.690 1.949 0.364 RESID 35 (Q): -1.721 -0.447 0.117 0.846 0.534 0.122 RESID 36 (L): -0.251 0.057 -2.522 2.861 2.108 1.498 RESID 37 (D): 2.138 0.586 0.493 -0.067 -0.182 0.311 RESID 38 (V): 0.604 0.383 -0.515 -1.776 2.189 1.770 RESID 39 (R): 3.559 -0.220 -1.381 -1.074 -1.668 0.980 RESID 40 (L): 4.375 -0.186 -0.789 0.951 1.409 -0.713 RESID 41 (K): -3.772 0.160 ----- -1.149 0.634 0.949 RESID 42 (T): ----- -0.254 0.963 1.435 -0.405 ----- RESID 43 (D): -2.246 0.015 1.979 -0.452 0.449 -0.268 RESID 44 (T): -1.113 0.333 -1.384 1.530 -0.035 -0.652 RESID 45 (L): 3.605 -0.150 0.165 -0.493 -0.185 0.696 RESID 46 (L): -0.572 -0.080 -2.171 0.120 1.982 0.576 RESID 47 (E): 4.161 0.654 -0.539 -1.899 1.372 0.982 RESID 48 (L): 2.365 0.394 -0.896 1.310 2.003 1.597 RESID 49 (H): 0.460 -0.297 -0.155 2.188 0.985 0.263 RESID 50 (I): -1.881 0.559 1.314 0.914 0.751 0.430 RESID 51 (Y): 1.329 -0.036 -1.851 0.552 -0.038 1.270 RESID 52 (Y): -2.134 -0.600 0.422 1.025 -1.219 -0.586 RESID 53 (D): 5.173 0.182 0.636 1.958 0.057 -0.128 RESID 54 (H): 1.722 -0.510 0.576 2.309 1.838 -0.054 RESID 55 (V): 2.728 -0.408 1.350 2.079 -0.811 0.640 RESID 56 (Y): -0.408 -0.416 -0.998 2.422 0.808 0.742 RESID 57 (H): 1.507 -0.443 -0.061 -0.847 -2.049 0.026 RESID 58 (V): -5.597 0.146 ----- -2.544 0.422 -0.540 RESID 59 (P): ----- 0.088 -1.775 -0.340 -1.936 ----- RESID 60 (S): 3.904 0.065 ----- 0.969 0.526 0.542 RESID 61 (I): ----- 0.947 1.607 -0.922 0.203 ----- RESID 62 (K): -3.294 0.807 0.688 -1.403 0.103 0.355 RESID 63 (F): -4.713 0.814 -0.172 0.876 0.041 2.345 RESID 64 (R): -1.911 -0.173 -0.564 0.657 1.158 0.942 RESID 65 (L): -1.390 0.926 -2.461 -1.268 3.503 0.124 RESID 66 (W): -1.462 -0.047 0.366 -1.400 -0.560 0.710 RESID 67 (S): -0.213 0.119 0.076 0.706 1.231 0.430 RESID 68 (L): -4.176 0.326 -0.304 -1.612 0.817 -0.517 RESID 69 (D): -0.779 -0.123 0.631 0.646 -0.920 0.487 RESID 70 (T): -0.292 0.057 -0.343 0.291 1.311 0.036 RESID 71 (E): 2.077 0.213 -0.811 -1.889 0.860 -0.068 RESID 72 (E): 2.680 -0.280 0.331 0.963 -0.906 0.270 RESID 73 (D): -1.711 0.177 0.574 -0.585 2.179 -0.197 RESID 74 (I): 8.418 -0.035 0.186 0.959 0.207 0.063 RESID 75 (S): 3.678 0.449 0.269 -0.025 0.740 0.160 RESID 76 (S): 3.133 0.119 -0.182 -0.846 0.208 0.523 RESID 77 (L): 8.944 -0.017 1.876 0.440 -1.073 -0.207 RESID 78 (R): 2.880 0.155 0.480 -0.437 0.165 0.730 RESID 79 (L): 2.266 -0.238 1.184 0.801 0.060 0.104 RESID 80 (L): -1.113 0.015 0.093 -0.614 0.353 0.226 RESID 81 (T): 2.982 -0.174 -0.512 -0.672 0.152 0.430 RESID 82 (L): 0.174 -0.154 1.590 0.671 1.109 -0.085 RESID 83 (S): 3.456 0.144 -1.183 -0.998 0.447 0.688 RESID 84 (D): 1.017 -0.143 -0.021 1.483 0.872 0.138 RESID 85 (S): -2.825 0.060 2.345 0.088 -0.618 -0.024 RESID 86 (E): 4.969 -0.149 2.549 1.367 1.046 -0.146 RESID 87 (L): 0.863 -0.066 0.094 0.407 0.480 0.868 RESID 88 (R): -2.661 0.159 -1.463 -0.013 0.268 -0.394 RESID 89 (S): -0.123 0.325 -0.840 -0.825 0.666 0.002 RESID 90 (I): 2.583 0.166 -0.832 0.755 1.585 -0.427 RESID 91 (L): 0.171 0.325 -1.000 -1.618 1.218 0.123 RESID 92 (N): 0.520 0.152 0.571 -0.765 -1.808 0.525 RESID 93 (L): -3.067 -0.403 -0.995 1.117 0.605 -0.519 RESID 94 (G): -1.625 ----- 0.148 0.171 ----- 0.219 RESID 95 (T): -0.948 -0.233 0.620 0.041 -1.607 0.283 RESID 96 (F): 2.354 0.193 -0.843 0.494 -0.939 0.144 RESID 97 (S): 0.306 0.237 0.103 -0.308 0.413 0.850 RESID 98 (V): 1.775 0.985 0.963 -1.779 -0.987 0.270 RESID 99 (T): 0.109 0.031 0.142 -0.975 1.205 0.447 RESID 100 (L): -1.315 -0.276 0.740 0.763 -0.420 0.180 RESID 101 (S): -1.987 -0.194 1.096 0.639 -1.211 0.266 RESID 102 (T): -0.677 -0.095 -0.013 1.120 -0.989 0.162 RESID 103 (D): 1.655 -0.093 -1.741 -0.022 -0.466 0.391 RESID 104 (M): 3.832 -0.073 1.130 -0.469 -0.359 0.191 RESID 105 (E): 0.467 -0.031 0.750 1.526 0.154 0.573 RESID 106 (M): 0.203 0.276 1.465 -0.921 0.157 0.395 RESID 107 (K): 0.260 -0.163 0.510 0.284 -1.778 0.031 RESID 108 (S): -0.921 -0.080 0.801 0.122 -0.611 0.483 RESID 109 (V): 3.130 0.175 1.239 1.311 -2.021 0.108 RESID 110 (Y): 4.559 -0.449 0.155 1.636 1.923 0.428 RESID 111 (Y): -1.935 0.191 0.262 0.986 1.624 0.173 RESID 112 (Y): -2.405 -0.026 0.239 -1.269 2.617 0.838 RESID 113 (I): -3.191 0.521 0.291 -0.958 -2.353 0.004 RESID 114 (N): 3.744 0.126 1.233 0.033 -0.310 -0.125 RESID 115 (N): 0.479 -0.271 1.989 -0.270 -0.017 0.010 RESID 116 (C): 3.449 -0.130 -0.469 -0.865 0.652 0.201 RESID 117 (D): -2.909 0.140 0.138 -0.821 1.356 0.056 RESID 118 (T): 1.218 0.011 -0.278 -1.137 0.068 -0.018 RESID 119 (D): 0.068 -0.080 0.878 -0.494 0.963 -0.056 RESID 120 (A): 2.787 -0.123 0.808 0.979 -0.302 0.033 RESID 121 (N): -0.994 -0.052 -0.775 -1.073 -0.981 0.272 RESID 122 (V): 1.491 -0.093 0.324 1.176 0.509 0.062 RESID 123 (G): 1.535 ----- -0.954 -1.592 ----- -0.534 RESID 124 (S): -2.529 0.136 0.610 -0.312 -0.606 -0.181 RESID 125 (D): 1.395 -0.211 1.082 0.594 -2.878 -0.105 RESID 126 (V): 1.629 0.067 -0.325 1.390 0.376 -0.032 RESID 127 (E): 1.003 -0.292 ----- -0.115 -0.079 -0.071 RESID 128 (H): ----- -0.121 0.110 2.383 0.848 ----- RESID 129 (Y): -0.299 -0.474 1.599 0.281 0.265 0.227 RESID 130 (L): -2.620 0.137 0.054 0.867 0.404 0.505 RESID 131 (T): 4.589 -0.202 1.097 1.327 -0.963 0.250 RESID 132 (R): 2.800 0.091 1.134 0.966 0.039 0.036 RESID 133 (W): 0.579 -0.256 0.257 2.374 -1.206 0.921 RESID 134 (I): -3.531 0.417 -1.373 -3.696 -1.106 1.046 RESID 135 (S): 2.899 0.039 -1.549 1.399 -0.072 -0.618 RESID 136 (L): 0.127 0.032 1.431 0.688 0.588 -0.363 RESID 137 (Y): 1.455 -0.662 0.826 1.936 -0.762 0.252 RESID 138 (I): -2.669 -0.249 0.614 1.539 -0.978 0.014 RESID 139 (R): -0.733 -0.173 0.034 -0.875 0.239 -1.307 RESID 140 (I): 0.219 -0.221 0.254 0.817 0.777 -0.111 RESID 141 (F): -3.145 -0.186 0.427 -0.476 -1.238 -0.523 RESID 142 (D): -1.198 -0.193 -0.373 0.171 -0.009 -0.474 RESID 143 (L): 4.429 -0.087 0.535 1.316 0.705 0.126 RESID 144 (N): -0.170 0.076 0.396 -0.244 0.171 0.579 RESID 145 (F): 0.235 -0.062 0.013 1.362 0.151 -0.749 RESID 146 (V): 4.243 -0.201 ----- 0.737 2.024 -0.495 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 140 Average Difference: -0.537 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 149 Average Difference: -0.021 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.999 ppm Count: 139 Average Difference: -0.183 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.211 ppm Count: 146 Average Difference: -0.245 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 143 Average Difference: -0.214 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 140 Average Difference: -0.191 +/- 0.579 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 119.106 2.355 RESID 1 (M): HA 4.581 4.581 4.652 -0.071 RESID 1 (M): C 175.184 175.184 174.756 0.428 RESID 1 (M): CA 55.447 55.447 54.298 1.149 RESID 1 (M): CB 34.107 34.107 33.292 0.814 RESID 1 (M): H 8.431 8.431 8.315 0.116 RESID 2 (L): N 123.575 123.575 125.683 -2.108 RESID 2 (L): HA 4.470 4.470 4.139 0.331 RESID 2 (L): C 176.479 176.479 176.835 -0.356 RESID 2 (L): CA 54.544 54.544 55.299 -0.755 RESID 2 (L): CB 43.200 43.200 41.544 1.656 RESID 2 (L): H 8.678 8.678 7.871 0.807 RESID 3 (T): N 119.326 119.326 122.871 -3.545 RESID 3 (T): HA 4.398 4.398 4.319 0.078 RESID 3 (T): C 173.920 173.920 176.119 -2.199 RESID 3 (T): CA 61.025 61.025 63.130 -2.104 RESID 3 (T): CB 71.090 71.090 69.331 1.759 RESID 3 (T): H 8.541 8.541 8.364 0.177 RESID 4 (L): N 122.107 122.107 123.358 -1.251 RESID 4 (L): HA 3.288 3.288 4.236 -0.948 RESID 4 (L): CA 59.092 59.092 59.012 0.080 RESID 4 (L): CB 38.806 38.806 38.965 -0.159 RESID 4 (L): H 8.777 8.777 8.675 0.102 RESID 5 (P): HA 4.346 4.346 4.494 -0.148 RESID 5 (P): C 179.812 179.812 177.590 2.222 RESID 5 (P): CA 66.260 66.260 64.790 1.470 RESID 5 (P): CB 31.059 31.059 31.119 -0.060 RESID 6 (E): N 117.744 117.744 116.674 1.070 RESID 6 (E): HA 4.026 4.026 4.259 -0.233 RESID 6 (E): C 178.359 178.359 177.284 1.075 RESID 6 (E): CA 59.103 59.103 58.301 0.802 RESID 6 (E): CB 30.270 30.270 29.740 0.530 RESID 6 (E): H 7.088 7.088 8.261 -1.173 RESID 7 (Y): N 120.825 120.825 117.829 2.996 RESID 7 (Y): HA 3.895 3.895 4.478 -0.583 RESID 7 (Y): C 176.641 176.641 177.032 -0.391 RESID 7 (Y): CA 61.519 61.519 59.871 1.648 RESID 7 (Y): CB 37.727 37.727 39.042 -1.315 RESID 7 (Y): H 8.310 8.310 8.076 0.234 RESID 8 (N): N 118.086 118.086 118.440 -0.354 RESID 8 (N): HA 4.318 4.318 4.129 0.189 RESID 8 (N): C 179.060 179.060 177.309 1.751 RESID 8 (N): CA 55.774 55.774 54.856 0.918 RESID 8 (N): CB 38.309 38.309 37.572 0.737 RESID 8 (N): H 8.791 8.791 8.155 0.636 RESID 9 (E): N 120.057 120.057 119.907 0.150 RESID 9 (E): HA 4.113 4.113 4.207 -0.094 RESID 9 (E): C 177.853 177.853 177.035 0.818 RESID 9 (E): CA 58.506 58.506 58.556 -0.050 RESID 9 (E): CB 29.641 29.641 29.447 0.194 RESID 9 (E): H 8.013 8.013 7.971 0.042 RESID 10 (Q): N 116.468 116.468 117.226 -0.758 RESID 10 (Q): HA 4.450 4.450 4.617 -0.167 RESID 10 (Q): C 177.470 177.470 176.320 1.150 RESID 10 (Q): CA 56.997 56.997 55.123 1.874 RESID 10 (Q): CB 30.725 30.725 29.285 1.440 RESID 10 (Q): H 7.488 7.488 7.429 0.059 RESID 11 (I): N 124.393 124.393 122.594 1.799 RESID 11 (I): HA 3.828 3.828 3.825 0.003 RESID 11 (I): CA 63.506 63.506 65.694 -2.188 RESID 11 (I): CB 34.258 34.258 35.695 -1.437 RESID 11 (I): H 7.605 7.605 7.177 0.428 RESID 12 (P): HA 4.237 4.237 4.535 -0.298 RESID 12 (P): C 179.113 179.113 177.607 1.506 RESID 12 (P): CA 66.427 66.427 64.604 1.823 RESID 12 (P): CB 31.077 31.077 30.712 0.365 RESID 13 (N): N 115.499 115.499 118.598 -3.099 RESID 13 (N): HA 4.592 4.592 4.694 -0.102 RESID 13 (N): C 178.208 178.208 177.275 0.933 RESID 13 (N): CA 55.791 55.791 55.210 0.581 RESID 13 (N): CB 38.044 38.044 38.163 -0.119 RESID 13 (N): H 7.793 7.793 7.862 -0.069 RESID 14 (V): N 121.205 121.205 121.431 -0.226 RESID 14 (V): HA 3.700 3.700 3.789 -0.089 RESID 14 (V): C 176.999 176.999 177.475 -0.476 RESID 14 (V): CA 66.544 66.544 66.033 0.511 RESID 14 (V): CB 31.425 31.425 31.509 -0.084 RESID 14 (V): H 7.704 7.704 7.876 -0.172 RESID 15 (R): N 121.067 121.067 118.935 2.132 RESID 15 (R): HA 3.714 3.714 4.059 -0.345 RESID 15 (R): C 178.150 178.150 178.210 -0.060 RESID 15 (R): CA 60.520 60.520 59.652 0.868 RESID 15 (R): CB 30.215 30.215 29.455 0.760 RESID 15 (R): H 8.855 8.855 7.756 1.099 RESID 16 (S): N 112.741 112.741 116.499 -3.758 RESID 16 (S): HA 4.245 4.245 4.264 -0.019 RESID 16 (S): C 177.177 177.177 176.142 1.035 RESID 16 (S): CA 61.756 61.756 61.322 0.434 RESID 16 (S): CB 62.785 62.785 62.850 -0.065 RESID 16 (S): H 7.987 7.987 7.694 0.293 RESID 17 (L): N 122.703 122.703 117.208 5.495 RESID 17 (L): HA 4.257 4.257 4.573 -0.316 RESID 17 (L): C 179.350 179.350 178.852 0.498 RESID 17 (L): CA 58.484 58.484 57.024 1.460 RESID 17 (L): CB 42.475 42.475 41.316 1.159 RESID 17 (L): H 7.728 7.728 7.525 0.203 RESID 18 (L): N 116.536 116.536 122.478 -5.942 RESID 18 (L): HA 4.231 4.231 4.371 -0.140 RESID 18 (L): C 178.556 178.556 178.717 -0.161 RESID 18 (L): CA 57.275 57.275 57.653 -0.377 RESID 18 (L): CB 41.716 41.716 41.121 0.595 RESID 18 (L): H 8.367 8.367 8.835 -0.468 RESID 19 (T): N 111.172 111.172 111.740 -0.568 RESID 19 (T): HA 4.072 4.072 4.064 0.008 RESID 19 (T): C 175.433 175.433 175.827 -0.394 RESID 19 (T): CA 65.421 65.421 64.721 0.701 RESID 19 (T): CB 69.541 69.541 67.979 1.562 RESID 19 (T): H 7.926 7.926 7.997 -0.071 RESID 20 (K): N 117.696 117.696 118.393 -0.697 RESID 20 (K): HA 4.351 4.351 4.242 0.109 RESID 20 (K): C 176.229 176.229 176.863 -0.634 RESID 20 (K): CA 56.514 56.514 56.065 0.449 RESID 20 (K): CB 32.349 32.349 32.482 -0.133 RESID 20 (K): H 7.350 7.350 7.994 -0.644 RESID 21 (W): N 123.258 123.258 122.437 0.821 RESID 21 (W): HA 4.768 4.768 3.799 0.969 RESID 21 (W): C 177.333 177.333 176.289 1.044 RESID 21 (W): CA 54.466 54.466 56.974 -2.507 RESID 21 (W): CB 28.882 28.882 28.637 0.245 RESID 21 (W): H 7.710 7.710 7.319 0.391 RESID 22 (A): N 133.336 133.336 128.030 5.306 RESID 22 (A): HA 4.146 4.146 4.234 -0.088 RESID 22 (A): C 177.467 177.467 177.292 0.175 RESID 22 (A): CA 54.855 54.855 52.402 2.453 RESID 22 (A): CB 18.964 18.964 19.428 -0.464 RESID 22 (A): H 9.658 9.658 8.186 1.472 RESID 23 (K): N 111.352 111.352 116.750 -5.398 RESID 23 (K): HA 4.000 4.000 3.957 0.043 RESID 23 (K): C 175.467 175.467 176.009 -0.542 RESID 23 (K): CA 56.522 56.522 56.444 0.078 RESID 23 (K): CB 33.306 33.306 31.586 1.720 RESID 23 (K): H 5.756 5.756 7.498 -1.742 RESID 24 (V): N 119.937 119.937 117.862 2.075 RESID 24 (V): HA 3.378 3.378 3.491 -0.113 RESID 24 (V): C 175.634 175.634 175.299 0.335 RESID 24 (V): CA 64.463 64.463 63.719 0.744 RESID 24 (V): CB 32.021 32.021 31.121 0.900 RESID 24 (V): H 7.179 7.179 7.089 0.090 RESID 25 (E): N 127.218 127.218 127.675 -0.457 RESID 25 (E): HA 4.408 4.408 4.306 0.102 RESID 25 (E): C 176.448 176.448 176.159 0.289 RESID 25 (E): CA 56.976 56.976 56.569 0.407 RESID 25 (E): CB 31.406 31.406 31.675 -0.270 RESID 25 (E): H 9.017 9.017 8.605 0.412 RESID 26 (R): N 117.397 117.397 120.045 -2.648 RESID 26 (R): HA 4.527 4.527 4.543 -0.016 RESID 26 (R): C 173.508 173.508 174.300 -0.792 RESID 26 (R): CA 56.216 56.216 54.885 1.331 RESID 26 (R): CB 33.963 33.963 32.035 1.928 RESID 26 (R): H 7.521 7.521 7.505 0.016 RESID 27 (I): N 123.297 123.297 125.014 -1.717 RESID 27 (I): HA 4.681 4.681 4.296 0.385 RESID 27 (I): C 173.872 173.872 174.512 -0.640 RESID 27 (I): CA 61.090 61.090 60.636 0.454 RESID 27 (I): CB 40.685 40.685 38.358 2.327 RESID 27 (I): H 8.662 8.662 8.558 0.104 RESID 28 (Q): N 125.810 125.810 127.264 -1.454 RESID 28 (Q): HA 4.752 4.752 4.679 0.073 RESID 28 (Q): C 174.329 174.329 174.216 0.113 RESID 28 (Q): CA 54.069 54.069 54.147 -0.078 RESID 28 (Q): CB 32.942 32.942 32.686 0.256 RESID 28 (Q): H 9.282 9.282 8.486 0.796 RESID 29 (D): N 125.001 125.001 122.470 2.531 RESID 29 (D): HA 4.886 4.886 4.754 0.132 RESID 29 (D): C 175.522 175.522 174.921 0.601 RESID 29 (D): CA 55.456 55.456 52.725 2.731 RESID 29 (D): CB 41.323 41.323 42.411 -1.088 RESID 29 (D): H 8.666 8.666 8.381 0.285 RESID 30 (V): N 116.978 116.978 112.213 4.765 RESID 30 (V): HA 4.644 4.644 4.580 0.064 RESID 30 (V): C 175.448 175.448 175.406 0.042 RESID 30 (V): CA 59.178 59.178 59.362 -0.184 RESID 30 (V): CB 35.124 35.124 35.107 0.017 RESID 30 (V): H 7.784 7.784 7.755 0.029 RESID 31 (Q): N 121.763 121.763 119.584 2.179 RESID 31 (Q): HA 4.033 4.033 4.492 -0.459 RESID 31 (Q): C 176.620 176.620 174.659 1.961 RESID 31 (Q): CA 58.183 58.183 56.783 1.400 RESID 31 (Q): CB 28.042 28.042 28.681 -0.639 RESID 31 (Q): H 8.515 8.515 8.640 -0.125 RESID 32 (D): N 121.199 121.199 116.047 5.152 RESID 32 (D): HA 4.975 4.975 4.780 0.195 RESID 32 (D): C 176.998 176.998 175.083 1.915 RESID 32 (D): CA 55.528 55.528 53.944 1.585 RESID 32 (D): CB 40.659 40.659 40.584 0.075 RESID 32 (D): H 9.134 9.134 8.221 0.913 RESID 33 (G): N 106.691 106.691 107.561 -0.870 RESID 33 (G): C 171.453 171.453 171.975 -0.522 RESID 33 (G): CA 47.365 47.365 45.517 1.848 RESID 33 (G): H 8.104 8.104 7.732 0.372 RESID 34 (L): N 119.801 119.801 121.271 -1.470 RESID 34 (L): HA 5.283 5.283 4.664 0.619 RESID 34 (L): C 174.568 174.568 173.662 0.906 RESID 34 (L): CA 53.568 53.568 55.155 -1.587 RESID 34 (L): CB 49.272 49.272 46.822 2.450 RESID 34 (L): H 8.491 8.491 7.960 0.531 RESID 35 (Q): N 121.349 121.349 122.030 -0.681 RESID 35 (Q): HA 5.217 5.217 5.390 -0.173 RESID 35 (Q): C 174.530 174.530 173.949 0.581 RESID 35 (Q): CA 54.764 54.764 54.035 0.729 RESID 35 (Q): CB 31.480 31.480 31.471 0.009 RESID 35 (Q): H 8.992 8.992 8.904 0.088 RESID 36 (L): N 126.882 126.882 125.911 0.971 RESID 36 (L): HA 5.358 5.358 5.069 0.289 RESID 36 (L): C 174.519 174.519 175.907 -1.388 RESID 36 (L): CA 54.931 54.931 53.398 1.533 RESID 36 (L): CB 45.251 45.251 44.933 0.318 RESID 36 (L): H 9.826 9.826 8.119 1.707 RESID 37 (D): N 122.748 122.748 121.170 1.578 RESID 37 (D): HA 5.449 5.449 4.952 0.497 RESID 37 (D): C 175.197 175.197 174.954 0.243 RESID 37 (D): CA 53.379 53.379 53.293 0.086 RESID 37 (D): CB 42.062 42.062 42.520 -0.458 RESID 37 (D): H 8.556 8.556 8.174 0.382 RESID 38 (V): N 124.835 124.835 124.294 0.541 RESID 38 (V): HA 4.141 4.141 4.035 0.106 RESID 38 (V): C 174.081 174.081 175.345 -1.264 RESID 38 (V): CA 60.442 60.442 60.708 -0.266 RESID 38 (V): CB 34.594 34.594 32.273 2.321 RESID 38 (V): H 9.495 9.495 8.703 0.792 RESID 39 (R): N 131.221 131.221 125.499 5.722 RESID 39 (R): HA 4.516 4.516 4.625 -0.109 RESID 39 (R): C 174.144 174.144 175.892 -1.748 RESID 39 (R): CA 53.504 53.504 53.932 -0.428 RESID 39 (R): CB 28.119 28.119 28.880 -0.761 RESID 39 (R): H 9.046 9.046 8.249 0.797 RESID 40 (L): N 129.501 129.501 123.255 6.246 RESID 40 (L): HA 4.026 4.026 3.969 0.057 RESID 40 (L): C 176.934 176.934 177.119 -0.185 RESID 40 (L): CA 57.863 57.863 57.419 0.445 RESID 40 (L): CB 43.748 43.748 42.242 1.506 RESID 40 (L): H 7.786 7.786 8.354 -0.568 RESID 41 (K): N 112.553 112.553 114.698 -2.145 RESID 41 (K): HA 4.694 4.694 4.467 0.227 RESID 41 (K): CA 54.179 54.179 55.381 -1.202 RESID 41 (K): CB 36.003 36.003 34.928 1.075 RESID 41 (K): H 8.313 8.313 7.245 1.068 RESID 42 (T): HA 3.860 3.860 4.140 -0.280 RESID 42 (T): C 174.883 174.883 174.285 0.598 RESID 42 (T): CA 66.494 66.494 65.149 1.345 RESID 42 (T): CB 68.508 68.508 68.834 -0.326 RESID 43 (D): N 114.795 114.795 116.999 -2.204 RESID 43 (D): HA 4.829 4.829 4.860 -0.031 RESID 43 (D): C 176.791 176.791 174.791 2.000 RESID 43 (D): CA 52.921 52.921 53.744 -0.823 RESID 43 (D): CB 42.070 42.070 41.805 0.265 RESID 43 (D): H 7.759 7.759 8.110 -0.351 RESID 44 (T): N 115.323 115.323 115.516 -0.193 RESID 44 (T): HA 5.303 5.303 4.867 0.436 RESID 44 (T): C 171.480 171.480 173.132 -1.652 RESID 44 (T): CA 62.732 62.732 61.095 1.637 RESID 44 (T): CB 72.378 72.378 72.169 0.209 RESID 44 (T): H 7.551 7.551 7.968 -0.417 RESID 45 (L): N 130.323 130.323 125.132 5.191 RESID 45 (L): HA 4.954 4.954 5.069 -0.115 RESID 45 (L): C 174.048 174.048 173.896 0.152 RESID 45 (L): CA 53.357 53.357 53.330 0.027 RESID 45 (L): CB 45.735 45.735 46.328 -0.593 RESID 45 (L): H 9.590 9.590 8.632 0.958 RESID 46 (L): N 127.468 127.468 126.382 1.086 RESID 46 (L): HA 5.150 5.150 5.085 0.065 RESID 46 (L): C 173.309 173.309 174.730 -1.421 RESID 46 (L): CA 53.587 53.587 53.825 -0.238 RESID 46 (L): CB 45.122 45.122 44.129 0.993 RESID 46 (L): H 9.673 9.673 9.150 0.523 RESID 47 (E): N 131.371 131.371 127.277 4.094 RESID 47 (E): HA 5.222 5.222 4.751 0.471 RESID 47 (E): C 173.970 173.970 174.631 -0.661 RESID 47 (E): CA 54.673 54.673 56.021 -1.348 RESID 47 (E): CB 31.910 31.910 31.439 0.471 RESID 47 (E): H 9.400 9.400 8.431 0.969 RESID 48 (L): N 129.742 129.742 126.328 3.414 RESID 48 (L): HA 4.987 4.987 4.541 0.446 RESID 48 (L): C 174.115 174.115 175.013 -0.898 RESID 48 (L): CA 54.673 54.673 54.024 0.649 RESID 48 (L): CB 45.638 45.638 44.783 0.855 RESID 48 (L): H 9.433 9.433 7.983 1.450 RESID 49 (H): N 126.356 126.356 124.445 1.911 RESID 49 (H): HA 5.420 5.420 5.337 0.083 RESID 49 (H): C 174.293 174.293 174.793 -0.500 RESID 49 (H): CA 55.626 55.626 53.507 2.119 RESID 49 (H): CB 33.850 33.850 31.051 2.799 RESID 49 (H): H 9.575 9.575 9.048 0.527 RESID 50 (I): N 123.679 123.679 125.930 -2.251 RESID 50 (I): HA 5.246 5.246 4.667 0.579 RESID 50 (I): C 175.021 175.021 174.661 0.360 RESID 50 (I): CA 60.592 60.592 60.773 -0.181 RESID 50 (I): CB 40.771 40.771 39.988 0.783 RESID 50 (I): H 8.991 8.991 8.080 0.911 RESID 51 (Y): N 126.281 126.281 124.694 1.587 RESID 51 (Y): HA 5.471 5.471 5.407 0.064 RESID 51 (Y): C 171.145 171.145 173.004 -1.859 RESID 51 (Y): CA 55.612 55.612 55.811 -0.199 RESID 51 (Y): CB 41.121 41.121 40.312 0.809 RESID 51 (Y): H 9.189 9.189 7.924 1.265 RESID 52 (Y): N 120.025 120.025 119.589 0.436 RESID 52 (Y): HA 3.807 3.807 4.007 -0.200 RESID 52 (Y): C 173.874 173.874 174.317 -0.443 RESID 52 (Y): CA 56.962 56.962 57.302 -0.340 RESID 52 (Y): CB 39.544 39.544 40.306 -0.762 RESID 52 (Y): H 7.985 7.985 8.728 -0.743 RESID 53 (D): N 127.411 127.411 126.950 0.461 RESID 53 (D): HA 4.693 4.693 4.792 -0.099 RESID 53 (D): C 175.962 175.962 175.993 -0.031 RESID 53 (D): CA 52.977 52.977 51.943 1.034 RESID 53 (D): CB 43.028 43.028 40.337 2.691 RESID 53 (D): H 7.449 7.449 7.981 -0.532 RESID 54 (H): N 124.486 124.486 121.112 3.374 RESID 54 (H): HA 3.979 3.979 4.140 -0.161 RESID 54 (H): C 175.406 175.406 175.908 -0.502 RESID 54 (H): CA 58.617 58.617 58.317 0.300 RESID 54 (H): CB 31.417 31.417 29.437 1.980 RESID 54 (H): H 8.512 8.512 8.353 0.159 RESID 55 (V): N 120.625 120.625 118.442 2.183 RESID 55 (V): HA 3.536 3.536 3.729 -0.193 RESID 55 (V): C 177.379 177.379 176.900 0.479 RESID 55 (V): CA 65.174 65.174 65.515 -0.341 RESID 55 (V): CB 31.274 31.274 31.991 -0.717 RESID 55 (V): H 8.397 8.397 7.681 0.716 RESID 56 (Y): N 115.771 115.771 114.751 1.020 RESID 56 (Y): HA 4.266 4.266 4.586 -0.320 RESID 56 (Y): C 174.645 174.645 174.985 -0.340 RESID 56 (Y): CA 58.726 58.726 57.823 0.903 RESID 56 (Y): CB 39.566 39.566 40.010 -0.444 RESID 56 (Y): H 7.641 7.641 7.773 -0.132 RESID 57 (H): N 116.177 116.177 115.744 0.433 RESID 57 (H): HA 3.747 3.747 4.032 -0.285 RESID 57 (H): C 172.860 172.860 172.492 0.368 RESID 57 (H): CA 56.648 56.648 57.605 -0.957 RESID 57 (H): CB 25.302 25.302 27.424 -2.122 RESID 57 (H): H 7.764 7.764 8.281 -0.517 RESID 58 (V): N 104.729 104.729 111.217 -6.488 RESID 58 (V): HA 4.700 4.700 4.288 0.412 RESID 58 (V): CA 56.332 56.332 57.992 -1.660 RESID 58 (V): CB 34.213 34.213 33.453 0.760 RESID 58 (V): H 6.310 6.310 7.288 -0.978 RESID 59 (P): HA 4.345 4.345 4.331 0.014 RESID 59 (P): C 174.254 174.254 175.561 -1.307 RESID 59 (P): CA 61.590 61.590 61.561 0.029 RESID 59 (P): CB 29.776 29.776 31.581 -1.805 RESID 60 (S): N 116.530 116.530 115.373 1.157 RESID 60 (S): HA 4.899 4.899 4.738 0.161 RESID 60 (S): CA 57.691 57.691 55.943 1.748 RESID 60 (S): CB 66.483 66.483 64.846 1.637 RESID 60 (S): H 8.854 8.854 7.895 0.959 RESID 61 (I): HA 5.704 5.704 4.608 1.096 RESID 61 (I): C 176.160 176.160 174.117 2.043 RESID 61 (I): CA 59.918 59.918 61.292 -1.374 RESID 61 (I): CB 42.789 42.789 42.592 0.197 RESID 62 (K): N 123.794 123.794 126.519 -2.725 RESID 62 (K): HA 5.694 5.694 4.983 0.711 RESID 62 (K): C 174.598 174.598 174.599 -0.001 RESID 62 (K): CA 54.508 54.508 55.923 -1.415 RESID 62 (K): CB 35.703 35.703 34.894 0.809 RESID 62 (K): H 9.011 9.011 8.396 0.615 RESID 63 (F): N 116.267 116.267 122.551 -6.284 RESID 63 (F): HA 6.313 6.313 5.469 0.844 RESID 63 (F): C 173.139 173.139 173.689 -0.550 RESID 63 (F): CA 56.593 56.593 55.068 1.526 RESID 63 (F): CB 42.941 42.941 42.748 0.193 RESID 63 (F): H 9.776 9.776 7.956 1.820 RESID 64 (R): N 116.428 116.428 118.435 -2.007 RESID 64 (R): HA 4.781 4.781 4.772 0.009 RESID 64 (R): C 173.867 173.867 174.897 -1.030 RESID 64 (R): CA 55.757 55.757 54.778 0.979 RESID 64 (R): CB 35.068 35.068 33.082 1.986 RESID 64 (R): H 9.257 9.257 8.304 0.953 RESID 65 (L): N 121.826 121.826 124.073 -2.247 RESID 65 (L): HA 5.449 5.449 4.445 1.004 RESID 65 (L): C 174.002 174.002 176.751 -2.749 RESID 65 (L): CA 53.826 53.826 55.635 -1.809 RESID 65 (L): CB 46.672 46.672 42.919 3.753 RESID 65 (L): H 9.041 9.041 8.878 0.163 RESID 66 (W): N 120.671 120.671 121.863 -1.192 RESID 66 (W): HA 5.323 5.323 5.253 0.070 RESID 66 (W): C 175.763 175.763 175.264 0.499 RESID 66 (W): CA 55.082 55.082 56.676 -1.594 RESID 66 (W): CB 33.171 33.171 33.768 -0.597 RESID 66 (W): H 9.366 9.366 8.583 0.783 RESID 67 (S): N 117.273 117.273 117.424 -0.151 RESID 67 (S): HA 5.297 5.297 4.957 0.340 RESID 67 (S): C 174.327 174.327 174.437 -0.110 RESID 67 (S): CA 56.883 56.883 56.896 -0.013 RESID 67 (S): CB 65.230 65.230 63.870 1.361 RESID 67 (S): H 9.750 9.750 9.380 0.370 RESID 68 (L): N 126.002 126.002 130.478 -4.476 RESID 68 (L): HA 4.758 4.758 4.468 0.290 RESID 68 (L): C 176.022 176.022 176.308 -0.286 RESID 68 (L): CA 54.379 54.379 55.853 -1.474 RESID 68 (L): CB 43.371 43.371 42.526 0.845 RESID 68 (L): H 8.119 8.119 8.169 -0.050 RESID 69 (D): N 124.828 124.828 124.864 -0.036 RESID 69 (D): HA 4.781 4.781 4.941 -0.160 RESID 69 (D): C 176.396 176.396 175.686 0.710 RESID 69 (D): CA 54.383 54.383 53.986 0.397 RESID 69 (D): CB 41.992 41.992 42.865 -0.874 RESID 69 (D): H 8.572 8.572 8.098 0.474 RESID 70 (T): N 114.913 114.913 114.752 0.161 RESID 70 (T): HA 4.531 4.531 4.499 0.032 RESID 70 (T): C 174.451 174.451 175.297 -0.846 RESID 70 (T): CA 61.742 61.742 60.978 0.764 RESID 70 (T): CB 69.950 69.950 69.219 0.731 RESID 70 (T): H 8.403 8.403 8.489 -0.086 RESID 71 (E): N 123.605 123.605 122.028 1.577 RESID 71 (E): HA 4.241 4.241 4.084 0.157 RESID 71 (E): C 176.451 176.451 177.126 -0.675 RESID 71 (E): CA 57.207 57.207 58.974 -1.768 RESID 71 (E): CB 30.410 30.410 29.569 0.841 RESID 71 (E): H 8.542 8.542 8.639 -0.097 RESID 72 (E): N 119.641 119.641 116.299 3.342 RESID 72 (E): HA 4.111 4.111 4.438 -0.327 RESID 72 (E): C 175.577 175.577 175.736 -0.159 RESID 72 (E): CA 57.097 57.097 56.010 1.087 RESID 72 (E): CB 29.343 29.343 30.647 -1.304 RESID 72 (E): H 8.503 8.503 8.037 0.466 RESID 73 (D): N 117.882 117.882 118.730 -0.848 RESID 73 (D): HA 4.571 4.571 4.452 0.119 RESID 73 (D): C 176.077 176.077 175.241 0.836 RESID 73 (D): CA 54.494 54.494 55.017 -0.523 RESID 73 (D): CB 40.938 40.938 39.472 1.466 RESID 73 (D): H 8.228 8.228 8.189 0.039 RESID 74 (I): N 120.809 120.809 115.181 5.628 RESID 74 (I): HA 4.209 4.209 4.373 -0.164 RESID 74 (I): C 175.939 175.939 175.912 0.027 RESID 74 (I): CA 61.326 61.326 61.046 0.280 RESID 74 (I): CB 38.669 38.669 37.783 0.886 RESID 74 (I): H 8.089 8.089 7.975 0.114 RESID 75 (S): N 119.402 119.402 116.177 3.225 RESID 75 (S): HA 4.652 4.652 4.243 0.409 RESID 75 (S): C 174.313 174.313 174.010 0.303 RESID 75 (S): CA 58.778 58.778 58.691 0.087 RESID 75 (S): CB 63.860 63.860 62.291 1.569 RESID 75 (S): H 8.449 8.449 8.165 0.284 RESID 76 (S): N 118.644 118.644 115.121 3.523 RESID 76 (S): HA 4.588 4.588 4.437 0.151 RESID 76 (S): C 173.094 173.094 173.413 -0.319 RESID 76 (S): CA 57.772 57.772 58.743 -0.971 RESID 76 (S): CB 64.461 64.461 64.198 0.263 RESID 76 (S): H 8.280 8.280 7.863 0.417 RESID 77 (L): N 123.896 123.896 114.742 9.154 RESID 77 (L): HA 4.998 4.998 5.030 -0.032 RESID 77 (L): C 177.081 177.081 175.103 1.978 RESID 77 (L): CA 55.008 55.008 54.438 0.570 RESID 77 (L): CB 44.021 44.021 45.160 -1.139 RESID 77 (L): H 7.981 7.981 8.198 -0.217 RESID 78 (R): N 123.195 123.195 120.987 2.208 RESID 78 (R): HA 4.959 4.959 4.781 0.178 RESID 78 (R): C 174.994 174.994 174.636 0.358 RESID 78 (R): CA 54.664 54.664 55.244 -0.580 RESID 78 (R): CB 33.280 33.280 33.027 0.253 RESID 78 (R): H 9.013 9.013 8.039 0.974 RESID 79 (L): N 128.388 128.388 127.181 1.207 RESID 79 (L): HA 3.778 3.778 3.777 0.001 RESID 79 (L): C 177.216 177.216 175.388 1.828 RESID 79 (L): CA 56.049 56.049 55.415 0.634 RESID 79 (L): CB 42.285 42.285 41.483 0.802 RESID 79 (L): H 8.807 8.807 8.712 0.095 RESID 80 (L): N 127.521 127.521 127.846 -0.325 RESID 80 (L): HA 4.563 4.563 4.543 0.020 RESID 80 (L): C 176.354 176.354 176.287 0.067 RESID 80 (L): CA 54.161 54.161 54.675 -0.514 RESID 80 (L): CB 43.410 43.410 43.080 0.330 RESID 80 (L): H 8.478 8.478 8.393 0.085 RESID 81 (T): N 121.108 121.108 115.803 5.305 RESID 81 (T): HA 4.391 4.391 4.605 -0.214 RESID 81 (T): C 173.678 173.678 173.900 -0.222 RESID 81 (T): CA 61.112 61.112 60.957 0.155 RESID 81 (T): CB 68.941 68.941 68.401 0.540 RESID 81 (T): H 8.735 8.735 8.256 0.479 RESID 82 (L): N 125.276 125.276 124.633 0.643 RESID 82 (L): HA 4.771 4.771 4.933 -0.162 RESID 82 (L): C 177.192 177.192 176.046 1.146 RESID 82 (L): CA 53.414 53.414 52.914 0.500 RESID 82 (L): CB 44.525 44.525 43.318 1.207 RESID 82 (L): H 7.985 7.985 7.811 0.174 RESID 83 (S): N 118.590 118.590 116.252 2.338 RESID 83 (S): HA 4.591 4.591 4.471 0.120 RESID 83 (S): C 174.317 174.317 175.371 -1.054 RESID 83 (S): CA 57.202 57.202 58.395 -1.194 RESID 83 (S): CB 65.345 65.345 63.973 1.372 RESID 83 (S): H 9.214 9.214 8.556 0.658 RESID 84 (D): N 121.149 121.149 121.797 -0.648 RESID 84 (D): HA 4.343 4.343 4.544 -0.201 RESID 84 (D): C 178.027 178.027 178.244 -0.217 RESID 84 (D): CA 58.791 58.791 57.468 1.323 RESID 84 (D): CB 41.986 41.986 40.456 1.530 RESID 84 (D): H 9.014 9.014 8.826 0.188 RESID 85 (S): N 111.874 111.874 114.547 -2.673 RESID 85 (S): HA 4.110 4.110 4.189 -0.079 RESID 85 (S): C 177.696 177.696 176.025 1.671 RESID 85 (S): CA 61.560 61.560 61.316 0.244 RESID 85 (S): CB 62.355 62.355 62.897 -0.542 RESID 85 (S): H 8.467 8.467 8.532 -0.065 RESID 86 (E): N 122.948 122.948 119.287 3.661 RESID 86 (E): HA 4.077 4.077 4.261 -0.184 RESID 86 (E): C 180.335 180.335 179.146 1.189 RESID 86 (E): CA 59.036 59.036 58.100 0.936 RESID 86 (E): CB 30.819 30.819 29.787 1.032 RESID 86 (E): H 7.660 7.660 7.769 -0.109 RESID 87 (L): N 122.341 122.341 122.090 0.251 RESID 87 (L): HA 3.883 3.883 4.056 -0.173 RESID 87 (L): C 178.818 178.818 178.197 0.621 RESID 87 (L): CA 58.074 58.074 57.606 0.468 RESID 87 (L): CB 42.371 42.371 41.270 1.101 RESID 87 (L): H 8.878 8.878 8.255 0.623 RESID 88 (R): N 115.874 115.874 118.260 -2.386 RESID 88 (R): HA 4.126 4.126 4.241 -0.115 RESID 88 (R): C 176.552 176.552 177.799 -1.247 RESID 88 (R): CA 58.720 58.720 57.496 1.224 RESID 88 (R): CB 29.785 29.785 29.862 -0.077 RESID 88 (R): H 7.956 7.956 8.532 -0.576 RESID 89 (S): N 112.295 112.295 113.609 -1.314 RESID 89 (S): HA 4.565 4.565 4.245 0.320 RESID 89 (S): C 174.817 174.817 175.368 -0.551 RESID 89 (S): CA 60.043 60.043 60.462 -0.419 RESID 89 (S): CB 63.858 63.858 63.215 0.643 RESID 89 (S): H 7.481 7.481 8.052 -0.571 RESID 90 (I): N 116.577 116.577 112.293 4.284 RESID 90 (I): HA 4.438 4.438 4.300 0.138 RESID 90 (I): C 174.636 174.636 175.518 -0.882 RESID 90 (I): CA 62.262 62.262 60.906 1.356 RESID 90 (I): CB 40.609 40.609 39.128 1.481 RESID 90 (I): H 7.372 7.372 7.093 0.279 RESID 91 (L): N 119.723 119.723 119.109 0.614 RESID 91 (L): HA 4.641 4.641 4.404 0.237 RESID 91 (L): C 175.178 175.178 176.198 -1.020 RESID 91 (L): CA 52.813 52.813 54.210 -1.397 RESID 91 (L): CB 43.673 43.673 42.752 0.921 RESID 91 (L): H 7.900 7.900 7.593 0.307 RESID 92 (N): N 119.687 119.687 118.281 1.406 RESID 92 (N): HA 4.983 4.983 4.827 0.156 RESID 92 (N): C 174.978 174.978 174.479 0.499 RESID 92 (N): CA 51.371 51.371 52.240 -0.869 RESID 92 (N): CB 37.731 37.731 39.978 -2.247 RESID 92 (N): H 8.916 8.916 8.319 0.597 RESID 93 (L): N 121.052 121.052 124.404 -3.352 RESID 93 (L): HA 3.946 3.946 4.360 -0.414 RESID 93 (L): C 177.367 177.367 178.331 -0.964 RESID 93 (L): CA 57.051 57.051 56.062 0.989 RESID 93 (L): CB 42.772 42.772 42.028 0.744 RESID 93 (L): H 8.172 8.172 8.666 -0.494 RESID 94 (G): N 105.340 105.340 106.979 -1.639 RESID 94 (G): C 176.133 176.133 176.030 0.103 RESID 94 (G): CA 47.349 47.349 47.263 0.086 RESID 94 (G): H 8.281 8.281 8.060 0.221 RESID 95 (T): N 117.040 117.040 117.972 -0.932 RESID 95 (T): HA 4.242 4.242 4.435 -0.193 RESID 95 (T): C 175.349 175.349 174.792 0.557 RESID 95 (T): CA 61.859 61.859 61.729 0.130 RESID 95 (T): CB 68.399 68.399 70.000 -1.601 RESID 95 (T): H 8.419 8.419 8.247 0.172 RESID 96 (F): N 122.590 122.590 120.081 2.509 RESID 96 (F): HA 4.722 4.722 4.366 0.356 RESID 96 (F): C 174.704 174.704 175.636 -0.932 RESID 96 (F): CA 58.599 58.599 59.127 -0.528 RESID 96 (F): CB 39.149 39.149 39.929 -0.780 RESID 96 (F): H 8.517 8.517 8.317 0.200 RESID 97 (S): N 114.201 114.201 114.183 0.018 RESID 97 (S): HA 4.859 4.859 4.860 -0.001 RESID 97 (S): C 173.002 173.002 172.381 0.621 RESID 97 (S): CA 57.346 57.346 57.706 -0.360 RESID 97 (S): CB 65.739 65.739 65.719 0.020 RESID 97 (S): H 9.129 9.129 8.661 0.468 RESID 98 (V): N 120.191 120.191 119.441 0.750 RESID 98 (V): HA 5.519 5.519 4.518 1.001 RESID 98 (V): C 175.574 175.574 174.539 1.035 RESID 98 (V): CA 59.390 59.390 60.381 -0.991 RESID 98 (V): CB 35.426 35.426 35.878 -0.452 RESID 98 (V): H 8.655 8.655 8.431 0.224 RESID 99 (T): N 120.623 120.623 120.222 0.401 RESID 99 (T): HA 4.729 4.729 4.667 0.062 RESID 99 (T): C 172.605 172.605 172.442 0.163 RESID 99 (T): CA 61.114 61.114 61.627 -0.513 RESID 99 (T): CB 71.850 71.850 70.698 1.153 RESID 99 (T): H 8.997 8.997 8.642 0.355 RESID 100 (L): N 127.613 127.613 129.366 -1.753 RESID 100 (L): HA 4.949 4.949 4.720 0.229 RESID 100 (L): C 176.666 176.666 175.806 0.860 RESID 100 (L): CA 54.689 54.689 54.081 0.608 RESID 100 (L): CB 43.166 43.166 42.994 0.172 RESID 100 (L): H 8.766 8.766 8.583 0.183 RESID 101 (S): N 119.771 119.771 122.373 -2.602 RESID 101 (S): HA 4.749 4.749 4.831 -0.082 RESID 101 (S): C 173.477 173.477 172.882 0.595 RESID 101 (S): CA 57.514 57.514 56.841 0.673 RESID 101 (S): CB 65.024 65.024 64.975 0.049 RESID 101 (S): H 8.926 8.926 8.342 0.584 RESID 102 (T): N 117.853 117.853 120.117 -2.264 RESID 102 (T): HA 4.618 4.618 4.940 -0.322 RESID 102 (T): C 174.020 174.020 173.250 0.770 RESID 102 (T): CA 61.991 61.991 61.385 0.606 RESID 102 (T): CB 69.972 69.972 72.186 -2.213 RESID 102 (T): H 8.409 8.409 8.489 -0.080 RESID 103 (D): N 125.295 125.295 123.561 1.734 RESID 103 (D): HA 4.708 4.708 5.008 -0.300 RESID 103 (D): C 176.908 176.908 178.495 -1.587 RESID 103 (D): CA 53.559 53.559 52.503 1.056 RESID 103 (D): CB 42.245 42.245 42.882 -0.637 RESID 103 (D): H 8.598 8.598 8.202 0.396 RESID 104 (M): N 122.470 122.470 120.091 2.379 RESID 104 (M): HA 4.270 4.270 4.217 0.053 RESID 104 (M): C 177.354 177.354 177.051 0.303 RESID 104 (M): CA 57.300 57.300 58.328 -1.028 RESID 104 (M): CB 32.108 32.108 32.157 -0.049 RESID 104 (M): H 8.719 8.719 8.584 0.135 RESID 105 (E): N 118.752 118.752 120.068 -1.316 RESID 105 (E): HA 4.236 4.236 4.145 0.091 RESID 105 (E): C 177.172 177.172 176.989 0.183 RESID 105 (E): CA 57.729 57.729 57.702 0.027 RESID 105 (E): CB 29.776 29.776 30.024 -0.248 RESID 105 (E): H 8.306 8.306 8.033 0.273 RESID 106 (M): N 116.736 116.736 115.071 1.665 RESID 106 (M): HA 4.329 4.329 4.087 0.242 RESID 106 (M): C 176.319 176.319 175.703 0.616 RESID 106 (M): CA 55.514 55.514 56.321 -0.807 RESID 106 (M): CB 31.566 31.566 31.715 -0.149 RESID 106 (M): H 8.206 8.206 8.003 0.203 RESID 107 (K): N 117.661 117.661 117.646 0.015 RESID 107 (K): HA 4.086 4.086 4.315 -0.229 RESID 107 (K): C 176.049 176.049 176.360 -0.311 RESID 107 (K): CA 57.100 57.100 57.075 0.024 RESID 107 (K): CB 30.890 30.890 33.228 -2.338 RESID 107 (K): H 8.382 8.382 7.864 0.518 RESID 108 (S): N 113.019 113.019 116.644 -3.625 RESID 108 (S): HA 4.566 4.566 4.524 0.042 RESID 108 (S): C 172.969 172.969 172.226 0.743 RESID 108 (S): CA 56.997 56.997 57.894 -0.896 RESID 108 (S): CB 65.035 65.035 64.330 0.705 RESID 108 (S): H 7.892 7.892 7.788 0.104 RESID 109 (V): N 121.915 121.915 121.891 0.024 RESID 109 (V): HA 4.402 4.402 4.583 -0.181 RESID 109 (V): C 174.706 174.706 173.548 1.158 RESID 109 (V): CA 61.974 61.974 59.948 2.026 RESID 109 (V): CB 33.080 33.080 35.992 -2.912 RESID 109 (V): H 7.878 7.878 7.838 0.040 RESID 110 (Y): N 122.247 122.247 116.758 5.489 RESID 110 (Y): HA 4.336 4.336 4.858 -0.522 RESID 110 (Y): C 173.915 173.915 174.131 -0.216 RESID 110 (Y): CA 57.263 57.263 56.127 1.136 RESID 110 (Y): CB 43.222 43.222 41.268 1.954 RESID 110 (Y): H 8.317 8.317 8.213 0.104 RESID 111 (Y): N 117.096 117.096 117.162 -0.066 RESID 111 (Y): HA 4.869 4.869 4.739 0.130 RESID 111 (Y): C 175.418 175.418 174.797 0.621 RESID 111 (Y): CA 57.183 57.183 56.948 0.235 RESID 111 (Y): CB 38.681 38.681 38.218 0.463 RESID 111 (Y): H 8.690 8.690 8.449 0.241 RESID 112 (Y): N 120.208 120.208 123.087 -2.879 RESID 112 (Y): HA 4.939 4.939 4.955 -0.016 RESID 112 (Y): C 176.674 176.674 176.685 -0.011 RESID 112 (Y): CA 57.567 57.567 58.864 -1.297 RESID 112 (Y): CB 39.924 39.924 37.400 2.524 RESID 112 (Y): H 9.374 9.374 9.250 0.124 RESID 113 (I): N 121.490 121.490 125.604 -4.114 RESID 113 (I): HA 4.821 4.821 4.121 0.700 RESID 113 (I): C 176.329 176.329 176.316 0.013 RESID 113 (I): CA 60.039 60.039 62.345 -2.306 RESID 113 (I): CB 36.965 36.965 38.658 -1.693 RESID 113 (I): H 8.076 8.076 8.301 -0.225 RESID 114 (N): N 129.212 129.212 125.252 3.960 RESID 114 (N): HA 4.701 4.701 4.619 0.082 RESID 114 (N): C 175.914 175.914 174.517 1.397 RESID 114 (N): CA 55.022 55.022 54.329 0.693 RESID 114 (N): CB 38.549 38.549 38.838 -0.289 RESID 114 (N): H 8.959 8.959 8.491 0.468 RESID 115 (N): N 121.613 121.613 122.228 -0.615 RESID 115 (N): HA 4.869 4.869 5.303 -0.434 RESID 115 (N): C 178.040 178.040 175.640 2.400 RESID 115 (N): CA 52.780 52.780 52.461 0.319 RESID 115 (N): CB 39.096 39.096 39.293 -0.197 RESID 115 (N): H 8.464 8.464 8.508 -0.044 RESID 116 (C): N 120.777 120.777 116.382 4.395 RESID 116 (C): HA 3.744 3.744 3.536 0.208 RESID 116 (C): C 174.635 174.635 174.788 -0.153 RESID 116 (C): CA 60.087 60.087 59.081 1.006 RESID 116 (C): CB 27.456 27.456 28.090 -0.634 RESID 116 (C): H 8.256 8.256 7.782 0.474 RESID 117 (D): N 119.926 119.926 121.434 -1.508 RESID 117 (D): HA 4.899 4.899 4.815 0.084 RESID 117 (D): C 176.225 176.225 175.821 0.404 RESID 117 (D): CA 53.410 53.410 53.827 -0.417 RESID 117 (D): CB 40.174 40.174 39.590 0.584 RESID 117 (D): H 8.420 8.420 8.079 0.341 RESID 118 (T): N 116.185 116.185 115.212 0.973 RESID 118 (T): HA 4.315 4.315 4.187 0.128 RESID 118 (T): C 175.349 175.349 175.924 -0.575 RESID 118 (T): CA 66.029 66.029 67.884 -1.855 RESID 118 (T): CB 69.654 69.654 69.339 0.315 RESID 118 (T): H 7.712 7.712 7.614 0.098 RESID 119 (D): N 120.938 120.938 121.100 -0.162 RESID 119 (D): HA 4.533 4.533 4.630 -0.097 RESID 119 (D): C 177.991 177.991 177.059 0.932 RESID 119 (D): CA 56.906 56.906 57.300 -0.394 RESID 119 (D): CB 40.937 40.937 40.642 0.295 RESID 119 (D): H 8.730 8.730 8.886 -0.156 RESID 120 (A): N 122.818 122.818 119.321 3.497 RESID 120 (A): HA 4.178 4.178 4.271 -0.093 RESID 120 (A): C 178.787 178.787 178.287 0.500 RESID 120 (A): CA 53.891 53.891 53.592 0.299 RESID 120 (A): CB 18.471 18.471 18.651 -0.180 RESID 120 (A): H 8.033 8.033 8.323 -0.290 RESID 121 (N): N 116.085 116.085 117.241 -1.156 RESID 121 (N): HA 4.634 4.634 4.615 0.019 RESID 121 (N): C 176.235 176.235 176.782 -0.547 RESID 121 (N): CA 54.496 54.496 55.152 -0.656 RESID 121 (N): CB 38.889 38.889 39.618 -0.729 RESID 121 (N): H 8.128 8.128 7.818 0.310 RESID 122 (V): N 117.803 117.803 117.836 -0.033 RESID 122 (V): HA 3.962 3.962 4.189 -0.227 RESID 122 (V): C 176.973 176.973 176.041 0.932 RESID 122 (V): CA 63.916 63.916 62.928 0.988 RESID 122 (V): CB 32.895 32.895 33.244 -0.349 RESID 122 (V): H 8.262 8.262 8.198 0.064 RESID 123 (G): N 110.472 110.472 109.027 1.445 RESID 123 (G): C 174.107 174.107 175.103 -0.996 RESID 123 (G): CA 45.401 45.401 46.715 -1.314 RESID 123 (G): H 8.172 8.172 8.106 0.066 RESID 124 (S): N 113.065 113.065 114.503 -1.438 RESID 124 (S): HA 4.529 4.529 4.419 0.110 RESID 124 (S): C 174.664 174.664 174.056 0.608 RESID 124 (S): CA 58.981 58.981 59.659 -0.678 RESID 124 (S): CB 64.492 64.492 64.451 0.041 RESID 124 (S): H 8.139 8.139 8.291 -0.152 RESID 125 (D): N 121.312 121.312 119.627 1.685 RESID 125 (D): HA 4.707 4.707 4.889 -0.182 RESID 125 (D): C 177.029 177.029 175.507 1.522 RESID 125 (D): CA 54.232 54.232 53.510 0.722 RESID 125 (D): CB 40.878 40.878 44.063 -3.185 RESID 125 (D): H 8.146 8.146 8.109 0.037 RESID 126 (V): N 123.444 123.444 121.496 1.948 RESID 126 (V): HA 3.826 3.826 3.811 0.015 RESID 126 (V): C 177.304 177.304 177.406 -0.102 RESID 126 (V): CA 65.899 65.899 64.411 1.488 RESID 126 (V): CB 32.222 32.222 31.767 0.455 RESID 126 (V): H 8.474 8.474 8.483 -0.009 RESID 127 (E): N 120.874 120.874 119.683 1.191 RESID 127 (E): HA 3.933 3.933 4.117 -0.184 RESID 127 (E): CA 58.660 58.660 58.881 -0.221 RESID 127 (E): CB 29.080 29.080 29.221 -0.141 RESID 127 (E): H 8.504 8.504 8.584 -0.080 RESID 128 (H): HA 4.749 4.749 4.879 -0.130 RESID 128 (H): C 174.898 174.898 174.740 0.158 RESID 128 (H): CA 56.448 56.448 54.154 2.294 RESID 128 (H): CB 29.045 29.045 28.603 0.442 RESID 129 (Y): N 122.615 122.615 122.638 -0.023 RESID 129 (Y): HA 4.000 4.000 4.451 -0.451 RESID 129 (Y): C 178.544 178.544 177.004 1.540 RESID 129 (Y): CA 62.108 62.108 61.839 0.269 RESID 129 (Y): CB 39.542 39.542 39.092 0.450 RESID 129 (Y): H 8.118 8.118 7.907 0.211 RESID 130 (L): N 116.037 116.037 118.640 -2.603 RESID 130 (L): HA 4.349 4.349 4.234 0.115 RESID 130 (L): C 179.368 179.368 179.345 0.023 RESID 130 (L): CA 58.816 58.816 58.032 0.784 RESID 130 (L): CB 41.369 41.369 41.000 0.369 RESID 130 (L): H 9.092 9.092 8.547 0.545 RESID 131 (T): N 113.629 113.629 109.356 4.273 RESID 131 (T): HA 4.007 4.007 4.180 -0.173 RESID 131 (T): C 177.255 177.255 176.257 0.998 RESID 131 (T): CA 66.505 66.505 65.232 1.273 RESID 131 (T): CB 68.052 68.052 69.011 -0.959 RESID 131 (T): H 8.129 8.129 7.881 0.248 RESID 132 (R): N 124.720 124.720 121.920 2.800 RESID 132 (R): HA 4.116 4.116 3.994 0.122 RESID 132 (R): C 178.921 178.921 177.255 1.666 RESID 132 (R): CA 60.037 60.037 59.075 0.962 RESID 132 (R): CB 30.274 30.274 30.140 0.134 RESID 132 (R): H 8.187 8.187 8.195 -0.008 RESID 133 (W): N 120.307 120.307 118.874 1.433 RESID 133 (W): HA 4.227 4.227 4.478 -0.251 RESID 133 (W): C 177.823 177.823 177.302 0.521 RESID 133 (W): CA 62.470 62.470 59.675 2.795 RESID 133 (W): CB 28.755 28.755 30.128 -1.373 RESID 133 (W): H 9.167 9.167 8.121 1.046 RESID 134 (I): N 117.595 117.595 121.027 -3.432 RESID 134 (I): HA 3.583 3.583 3.157 0.426 RESID 134 (I): C 176.333 176.333 177.561 -1.228 RESID 134 (I): CA 60.708 60.708 64.360 -3.652 RESID 134 (I): CB 37.133 37.133 38.311 -1.178 RESID 134 (I): H 9.000 9.000 7.983 1.017 RESID 135 (S): N 116.548 116.548 113.697 2.851 RESID 135 (S): HA 3.931 3.931 3.893 0.038 RESID 135 (S): C 174.339 174.339 176.084 -1.745 RESID 135 (S): CA 62.535 62.535 60.760 1.776 RESID 135 (S): CB 62.820 62.820 62.928 -0.108 RESID 135 (S): H 7.592 7.592 8.233 -0.641 RESID 136 (L): N 119.693 119.693 120.317 -0.624 RESID 136 (L): HA 4.197 4.197 4.089 0.108 RESID 136 (L): C 178.376 178.376 177.921 0.455 RESID 136 (L): CA 57.116 57.116 56.958 0.158 RESID 136 (L): CB 42.988 42.988 42.586 0.402 RESID 136 (L): H 7.247 7.247 7.626 -0.379 RESID 137 (Y): N 116.295 116.295 116.241 0.054 RESID 137 (Y): HA 3.644 3.644 4.058 -0.414 RESID 137 (Y): C 178.142 178.142 176.699 1.443 RESID 137 (Y): CA 61.396 61.396 60.416 0.980 RESID 137 (Y): CB 37.907 37.907 38.321 -0.414 RESID 137 (Y): H 8.057 8.057 7.967 0.090 RESID 138 (I): N 117.755 117.755 118.710 -0.955 RESID 138 (I): HA 3.818 3.818 4.004 -0.186 RESID 138 (I): C 176.943 176.943 176.591 0.352 RESID 138 (I): CA 61.684 61.684 60.778 0.906 RESID 138 (I): CB 36.768 36.768 38.485 -1.717 RESID 138 (I): H 8.371 8.371 8.173 0.198 RESID 139 (R): N 118.103 118.103 118.257 -0.154 RESID 139 (R): HA 4.075 4.075 4.114 -0.039 RESID 139 (R): C 176.776 176.776 176.829 -0.053 RESID 139 (R): CA 57.529 57.529 58.637 -1.108 RESID 139 (R): CB 29.841 29.841 29.672 0.169 RESID 139 (R): H 6.762 6.762 7.782 -1.020 RESID 140 (I): N 117.603 117.603 115.897 1.706 RESID 140 (I): HA 3.771 3.771 3.698 0.073 RESID 140 (I): C 176.448 176.448 176.331 0.117 RESID 140 (I): CA 63.370 63.370 63.156 0.214 RESID 140 (I): CB 38.819 38.819 37.158 1.661 RESID 140 (I): H 7.056 7.056 7.622 -0.566 RESID 141 (F): N 114.969 114.969 117.369 -2.400 RESID 141 (F): HA 4.394 4.394 4.536 -0.142 RESID 141 (F): C 175.503 175.503 174.802 0.701 RESID 141 (F): CA 58.126 58.126 58.553 -0.427 RESID 141 (F): CB 40.438 40.438 41.788 -1.350 RESID 141 (F): H 7.287 7.287 7.821 -0.534 RESID 142 (D): N 116.492 116.492 118.315 -1.823 RESID 142 (D): HA 4.745 4.745 4.856 -0.111 RESID 142 (D): C 175.131 175.131 175.708 -0.577 RESID 142 (D): CA 54.013 54.013 53.790 0.223 RESID 142 (D): CB 42.996 42.996 41.923 1.073 RESID 142 (D): H 7.697 7.697 7.969 -0.272 RESID 143 (L): N 126.435 126.435 122.724 3.711 RESID 143 (L): HA 4.186 4.186 4.212 -0.026 RESID 143 (L): C 177.297 177.297 176.860 0.437 RESID 143 (L): CA 56.940 56.940 56.408 0.532 RESID 143 (L): CB 42.609 42.609 41.767 0.842 RESID 143 (L): H 8.790 8.790 8.673 0.117 RESID 144 (N): N 114.711 114.711 116.238 -1.527 RESID 144 (N): HA 4.823 4.823 4.721 0.102 RESID 144 (N): C 174.879 174.879 174.645 0.234 RESID 144 (N): CA 53.151 53.151 53.663 -0.513 RESID 144 (N): CB 39.695 39.695 39.888 -0.193 RESID 144 (N): H 8.569 8.569 7.934 0.635 RESID 145 (F): N 121.472 121.472 122.182 -0.710 RESID 145 (F): HA 4.509 4.509 4.639 -0.130 RESID 145 (F): C 173.397 173.397 172.955 0.442 RESID 145 (F): CA 57.895 57.895 56.809 1.086 RESID 145 (F): CB 38.987 38.987 40.334 -1.347 RESID 145 (F): H 7.214 7.214 7.382 -0.168 RESID 146 (V): N 128.813 128.813 124.115 4.698 RESID 146 (V): HA 4.072 4.072 4.224 -0.152 RESID 146 (V): CA 58.698 58.698 58.049 0.649 RESID 146 (V): CB 33.469 33.469 31.528 1.941 RESID 146 (V): H 7.666 7.666 8.024 -0.358 N HA C CA CB H RESID 2 (L): -2.108 0.331 -0.356 -0.755 1.656 0.807 RESID 3 (T): -3.545 0.078 -2.199 -2.104 1.759 0.177 RESID 4 (L): -1.251 -0.948 ----- 0.080 -0.159 0.102 RESID 5 (P): ----- -0.148 2.222 1.470 -0.060 ----- RESID 6 (E): 1.070 -0.233 1.075 0.802 0.530 -1.173 RESID 7 (Y): 2.996 -0.583 -0.391 1.648 -1.315 0.234 RESID 8 (N): -0.354 0.189 1.751 0.918 0.737 0.636 RESID 9 (E): 0.150 -0.094 0.818 -0.050 0.194 0.042 RESID 10 (Q): -0.758 -0.167 1.150 1.874 1.440 0.059 RESID 11 (I): 1.799 0.003 ----- -2.188 -1.437 0.428 RESID 12 (P): ----- -0.298 1.506 1.823 0.365 ----- RESID 13 (N): -3.099 -0.102 0.933 0.581 -0.119 -0.069 RESID 14 (V): -0.226 -0.089 -0.476 0.511 -0.084 -0.172 RESID 15 (R): 2.132 -0.345 -0.060 0.868 0.760 1.099 RESID 16 (S): -3.758 -0.019 1.035 0.434 -0.065 0.293 RESID 17 (L): 5.495 -0.316 0.498 1.460 1.159 0.203 RESID 18 (L): -5.942 -0.140 -0.161 -0.377 0.595 -0.468 RESID 19 (T): -0.568 0.008 -0.394 0.701 1.562 -0.071 RESID 20 (K): -0.697 0.109 -0.634 0.449 -0.133 -0.644 RESID 21 (W): 0.821 0.969 1.044 -2.507 0.245 0.391 RESID 22 (A): 5.306 -0.088 0.175 2.453 -0.464 1.472 RESID 23 (K): -5.398 0.043 -0.542 0.078 1.720 -1.742 RESID 24 (V): 2.075 -0.113 0.335 0.744 0.900 0.090 RESID 25 (E): -0.457 0.102 0.289 0.407 -0.270 0.412 RESID 26 (R): -2.648 -0.016 -0.792 1.331 1.928 0.016 RESID 27 (I): -1.717 0.385 -0.640 0.454 2.327 0.104 RESID 28 (Q): -1.454 0.073 0.113 -0.078 0.256 0.796 RESID 29 (D): 2.531 0.132 0.601 2.731 -1.088 0.285 RESID 30 (V): 4.765 0.064 0.042 -0.184 0.017 0.029 RESID 31 (Q): 2.179 -0.459 1.961 1.400 -0.639 -0.125 RESID 32 (D): 5.152 0.195 1.915 1.585 0.075 0.913 RESID 33 (G): -0.870 ----- -0.522 1.848 ----- 0.372 RESID 34 (L): -1.470 0.619 0.906 -1.587 2.450 0.531 RESID 35 (Q): -0.681 -0.173 0.581 0.729 0.009 0.088 RESID 36 (L): 0.971 0.289 -1.388 1.533 0.318 1.707 RESID 37 (D): 1.578 0.497 0.243 0.086 -0.458 0.382 RESID 38 (V): 0.541 0.106 -1.264 -0.266 2.321 0.792 RESID 39 (R): 5.722 -0.109 -1.748 -0.428 -0.761 0.797 RESID 40 (L): 6.246 0.057 -0.185 0.445 1.506 -0.568 RESID 41 (K): -2.145 0.227 ----- -1.202 1.075 1.068 RESID 42 (T): ----- -0.280 0.598 1.345 -0.326 ----- RESID 43 (D): -2.204 -0.031 2.000 -0.823 0.265 -0.351 RESID 44 (T): -0.193 0.436 -1.652 1.637 0.209 -0.417 RESID 45 (L): 5.191 -0.115 0.152 0.027 -0.593 0.958 RESID 46 (L): 1.086 0.065 -1.421 -0.238 0.993 0.523 RESID 47 (E): 4.094 0.471 -0.661 -1.348 0.471 0.969 RESID 48 (L): 3.414 0.446 -0.898 0.649 0.855 1.450 RESID 49 (H): 1.911 0.083 -0.500 2.119 2.799 0.527 RESID 50 (I): -2.251 0.579 0.360 -0.181 0.783 0.911 RESID 51 (Y): 1.587 0.064 -1.859 -0.199 0.809 1.265 RESID 52 (Y): 0.436 -0.200 -0.443 -0.340 -0.762 -0.743 RESID 53 (D): 0.461 -0.099 -0.031 1.034 2.691 -0.532 RESID 54 (H): 3.374 -0.161 -0.502 0.300 1.980 0.159 RESID 55 (V): 2.183 -0.193 0.479 -0.341 -0.717 0.716 RESID 56 (Y): 1.020 -0.320 -0.340 0.903 -0.444 -0.132 RESID 57 (H): 0.433 -0.285 0.368 -0.957 -2.122 -0.517 RESID 58 (V): -6.488 0.412 ----- -1.660 0.760 -0.978 RESID 59 (P): ----- 0.014 -1.307 0.029 -1.805 ----- RESID 60 (S): 1.157 0.161 ----- 1.748 1.637 0.959 RESID 61 (I): ----- 1.096 2.043 -1.374 0.197 ----- RESID 62 (K): -2.725 0.711 -0.001 -1.415 0.809 0.615 RESID 63 (F): -6.284 0.844 -0.550 1.526 0.193 1.820 RESID 64 (R): -2.007 0.009 -1.030 0.979 1.986 0.953 RESID 65 (L): -2.247 1.004 -2.749 -1.809 3.753 0.163 RESID 66 (W): -1.192 0.070 0.499 -1.594 -0.597 0.783 RESID 67 (S): -0.151 0.340 -0.110 -0.013 1.361 0.370 RESID 68 (L): -4.476 0.290 -0.286 -1.474 0.845 -0.050 RESID 69 (D): -0.036 -0.160 0.710 0.397 -0.874 0.474 RESID 70 (T): 0.161 0.032 -0.846 0.764 0.731 -0.086 RESID 71 (E): 1.577 0.157 -0.675 -1.768 0.841 -0.097 RESID 72 (E): 3.342 -0.327 -0.159 1.087 -1.304 0.466 RESID 73 (D): -0.848 0.119 0.836 -0.523 1.466 0.039 RESID 74 (I): 5.628 -0.164 0.027 0.280 0.886 0.114 RESID 75 (S): 3.225 0.409 0.303 0.087 1.569 0.284 RESID 76 (S): 3.523 0.151 -0.319 -0.971 0.263 0.417 RESID 77 (L): 9.154 -0.032 1.978 0.570 -1.139 -0.217 RESID 78 (R): 2.208 0.178 0.358 -0.580 0.253 0.974 RESID 79 (L): 1.207 0.001 1.828 0.634 0.802 0.095 RESID 80 (L): -0.325 0.020 0.067 -0.514 0.330 0.085 RESID 81 (T): 5.305 -0.214 -0.222 0.155 0.540 0.479 RESID 82 (L): 0.643 -0.162 1.146 0.500 1.207 0.174 RESID 83 (S): 2.338 0.120 -1.054 -1.194 1.372 0.658 RESID 84 (D): -0.648 -0.201 -0.217 1.323 1.530 0.188 RESID 85 (S): -2.673 -0.079 1.671 0.244 -0.542 -0.065 RESID 86 (E): 3.661 -0.184 1.189 0.936 1.032 -0.109 RESID 87 (L): 0.251 -0.173 0.621 0.468 1.101 0.623 RESID 88 (R): -2.386 -0.115 -1.247 1.224 -0.077 -0.576 RESID 89 (S): -1.314 0.320 -0.551 -0.419 0.643 -0.571 RESID 90 (I): 4.284 0.138 -0.882 1.356 1.481 0.279 RESID 91 (L): 0.614 0.237 -1.020 -1.397 0.921 0.307 RESID 92 (N): 1.406 0.156 0.499 -0.869 -2.247 0.597 RESID 93 (L): -3.352 -0.414 -0.964 0.989 0.744 -0.494 RESID 94 (G): -1.639 ----- 0.103 0.086 ----- 0.221 RESID 95 (T): -0.932 -0.193 0.557 0.130 -1.601 0.172 RESID 96 (F): 2.509 0.356 -0.932 -0.528 -0.780 0.200 RESID 97 (S): 0.018 -0.001 0.621 -0.360 0.020 0.468 RESID 98 (V): 0.750 1.001 1.035 -0.991 -0.452 0.224 RESID 99 (T): 0.401 0.062 0.163 -0.513 1.153 0.355 RESID 100 (L): -1.753 0.229 0.860 0.608 0.172 0.183 RESID 101 (S): -2.602 -0.082 0.595 0.673 0.049 0.584 RESID 102 (T): -2.264 -0.322 0.770 0.606 -2.213 -0.080 RESID 103 (D): 1.734 -0.300 -1.587 1.056 -0.637 0.396 RESID 104 (M): 2.379 0.053 0.303 -1.028 -0.049 0.135 RESID 105 (E): -1.316 0.091 0.183 0.027 -0.248 0.273 RESID 106 (M): 1.665 0.242 0.616 -0.807 -0.149 0.203 RESID 107 (K): 0.015 -0.229 -0.311 0.024 -2.338 0.518 RESID 108 (S): -3.625 0.042 0.743 -0.896 0.705 0.104 RESID 109 (V): 0.024 -0.181 1.158 2.026 -2.912 0.040 RESID 110 (Y): 5.489 -0.522 -0.216 1.136 1.954 0.104 RESID 111 (Y): -0.066 0.130 0.621 0.235 0.463 0.241 RESID 112 (Y): -2.879 -0.016 -0.011 -1.297 2.524 0.124 RESID 113 (I): -4.114 0.700 0.013 -2.306 -1.693 -0.225 RESID 114 (N): 3.960 0.082 1.397 0.693 -0.289 0.468 RESID 115 (N): -0.615 -0.434 2.400 0.319 -0.197 -0.044 RESID 116 (C): 4.395 0.208 -0.153 1.006 -0.634 0.474 RESID 117 (D): -1.508 0.084 0.404 -0.417 0.584 0.341 RESID 118 (T): 0.973 0.128 -0.575 -1.855 0.315 0.098 RESID 119 (D): -0.162 -0.097 0.932 -0.394 0.295 -0.156 RESID 120 (A): 3.497 -0.093 0.500 0.299 -0.180 -0.290 RESID 121 (N): -1.156 0.019 -0.547 -0.656 -0.729 0.310 RESID 122 (V): -0.033 -0.227 0.932 0.988 -0.349 0.064 RESID 123 (G): 1.445 ----- -0.996 -1.314 ----- 0.066 RESID 124 (S): -1.438 0.110 0.608 -0.678 0.041 -0.152 RESID 125 (D): 1.685 -0.182 1.522 0.722 -3.185 0.037 RESID 126 (V): 1.948 0.015 -0.102 1.488 0.455 -0.009 RESID 127 (E): 1.191 -0.184 ----- -0.221 -0.141 -0.080 RESID 128 (H): ----- -0.130 0.158 2.294 0.442 ----- RESID 129 (Y): -0.023 -0.451 1.540 0.269 0.450 0.211 RESID 130 (L): -2.603 0.115 0.023 0.784 0.369 0.545 RESID 131 (T): 4.273 -0.173 0.998 1.273 -0.959 0.248 RESID 132 (R): 2.800 0.122 1.666 0.962 0.134 -0.008 RESID 133 (W): 1.433 -0.251 0.521 2.795 -1.373 1.046 RESID 134 (I): -3.432 0.426 -1.228 -3.652 -1.178 1.017 RESID 135 (S): 2.851 0.038 -1.745 1.776 -0.108 -0.641 RESID 136 (L): -0.624 0.108 0.455 0.158 0.402 -0.379 RESID 137 (Y): 0.054 -0.414 1.443 0.980 -0.414 0.090 RESID 138 (I): -0.955 -0.186 0.352 0.906 -1.717 0.198 RESID 139 (R): -0.154 -0.039 -0.053 -1.108 0.169 -1.020 RESID 140 (I): 1.706 0.073 0.117 0.214 1.661 -0.566 RESID 141 (F): -2.400 -0.142 0.701 -0.427 -1.350 -0.534 RESID 142 (D): -1.823 -0.111 -0.577 0.223 1.073 -0.272 RESID 143 (L): 3.711 -0.026 0.437 0.532 0.842 0.117 RESID 144 (N): -1.527 0.102 0.234 -0.513 -0.193 0.635 RESID 145 (F): -0.710 -0.130 0.442 1.086 -1.347 -0.168 RESID 146 (V): 4.698 -0.152 ----- 0.649 1.941 -0.358 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 140 Average Difference: -0.450 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 149 Average Difference: -0.037 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 139 Average Difference: -0.145 +/- 0.964 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 146 Average Difference: -0.187 +/- 1.133 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 143 Average Difference: -0.252 +/- 1.173 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 140 Average Difference: -0.203 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 118.802 2.659 RESID 1 (M): HA 4.581 4.581 4.619 -0.038 RESID 1 (M): C 175.184 175.184 175.840 -0.656 RESID 1 (M): CA 55.447 55.447 55.464 -0.017 RESID 1 (M): CB 34.107 34.107 33.781 0.326 RESID 1 (M): H 8.431 8.431 7.898 0.533 RESID 2 (L): N 123.575 123.575 124.995 -1.420 RESID 2 (L): HA 4.470 4.470 4.507 -0.037 RESID 2 (L): C 176.479 176.479 176.758 -0.279 RESID 2 (L): CA 54.544 54.544 55.383 -0.839 RESID 2 (L): CB 43.200 43.200 41.072 2.128 RESID 2 (L): H 8.678 8.678 7.600 1.078 RESID 3 (T): N 119.326 119.326 115.173 4.153 RESID 3 (T): HA 4.398 4.398 4.680 -0.282 RESID 3 (T): C 173.920 173.920 175.537 -1.617 RESID 3 (T): CA 61.025 61.025 61.148 -0.123 RESID 3 (T): CB 71.090 71.090 70.159 0.931 RESID 3 (T): H 8.541 8.541 8.202 0.339 RESID 4 (L): N 122.107 122.107 120.190 1.917 RESID 4 (L): HA 3.288 3.288 3.989 -0.701 RESID 4 (L): CA 59.092 59.092 58.173 0.919 RESID 4 (L): CB 38.806 38.806 38.752 0.054 RESID 4 (L): H 8.777 8.777 8.577 0.200 RESID 5 (P): HA 4.346 4.346 4.399 -0.053 RESID 5 (P): C 179.812 179.812 177.650 2.162 RESID 5 (P): CA 66.260 66.260 64.939 1.321 RESID 5 (P): CB 31.059 31.059 31.080 -0.021 RESID 6 (E): N 117.744 117.744 116.617 1.127 RESID 6 (E): HA 4.026 4.026 4.211 -0.185 RESID 6 (E): C 178.359 178.359 177.041 1.318 RESID 6 (E): CA 59.103 59.103 58.318 0.785 RESID 6 (E): CB 30.270 30.270 30.501 -0.231 RESID 6 (E): H 7.088 7.088 7.877 -0.789 RESID 7 (Y): N 120.825 120.825 117.536 3.289 RESID 7 (Y): HA 3.895 3.895 4.498 -0.603 RESID 7 (Y): C 176.641 176.641 177.059 -0.418 RESID 7 (Y): CA 61.519 61.519 59.353 2.166 RESID 7 (Y): CB 37.727 37.727 39.651 -1.924 RESID 7 (Y): H 8.310 8.310 7.766 0.544 RESID 8 (N): N 118.086 118.086 118.950 -0.864 RESID 8 (N): HA 4.318 4.318 3.990 0.328 RESID 8 (N): C 179.060 179.060 177.856 1.204 RESID 8 (N): CA 55.774 55.774 55.704 0.070 RESID 8 (N): CB 38.309 38.309 37.769 0.540 RESID 8 (N): H 8.791 8.791 8.704 0.087 RESID 9 (E): N 120.057 120.057 119.234 0.823 RESID 9 (E): HA 4.113 4.113 4.193 -0.080 RESID 9 (E): C 177.853 177.853 177.132 0.721 RESID 9 (E): CA 58.506 58.506 58.488 0.018 RESID 9 (E): CB 29.641 29.641 29.568 0.073 RESID 9 (E): H 8.013 8.013 8.474 -0.461 RESID 10 (Q): N 116.468 116.468 116.472 -0.004 RESID 10 (Q): HA 4.450 4.450 4.626 -0.176 RESID 10 (Q): C 177.470 177.470 176.036 1.434 RESID 10 (Q): CA 56.997 56.997 54.949 2.048 RESID 10 (Q): CB 30.725 30.725 29.421 1.304 RESID 10 (Q): H 7.488 7.488 7.746 -0.258 RESID 11 (I): N 124.393 124.393 122.630 1.763 RESID 11 (I): HA 3.828 3.828 3.736 0.092 RESID 11 (I): CA 63.506 63.506 65.622 -2.116 RESID 11 (I): CB 34.258 34.258 35.572 -1.314 RESID 11 (I): H 7.605 7.605 7.049 0.556 RESID 12 (P): HA 4.237 4.237 4.541 -0.304 RESID 12 (P): C 179.113 179.113 177.626 1.487 RESID 12 (P): CA 66.427 66.427 64.595 1.832 RESID 12 (P): CB 31.077 31.077 30.705 0.372 RESID 13 (N): N 115.499 115.499 118.582 -3.083 RESID 13 (N): HA 4.592 4.592 4.719 -0.127 RESID 13 (N): C 178.208 178.208 177.247 0.961 RESID 13 (N): CA 55.791 55.791 55.195 0.596 RESID 13 (N): CB 38.044 38.044 38.411 -0.367 RESID 13 (N): H 7.793 7.793 7.904 -0.111 RESID 14 (V): N 121.205 121.205 121.485 -0.280 RESID 14 (V): HA 3.700 3.700 3.801 -0.101 RESID 14 (V): C 176.999 176.999 177.830 -0.831 RESID 14 (V): CA 66.544 66.544 66.868 -0.324 RESID 14 (V): CB 31.425 31.425 31.697 -0.272 RESID 14 (V): H 7.704 7.704 7.670 0.034 RESID 15 (R): N 121.067 121.067 118.942 2.125 RESID 15 (R): HA 3.714 3.714 4.092 -0.378 RESID 15 (R): C 178.150 178.150 178.187 -0.037 RESID 15 (R): CA 60.520 60.520 59.717 0.803 RESID 15 (R): CB 30.215 30.215 29.428 0.787 RESID 15 (R): H 8.855 8.855 7.856 0.999 RESID 16 (S): N 112.741 112.741 115.425 -2.684 RESID 16 (S): HA 4.245 4.245 4.222 0.023 RESID 16 (S): C 177.177 177.177 176.109 1.068 RESID 16 (S): CA 61.756 61.756 61.679 0.077 RESID 16 (S): CB 62.785 62.785 63.001 -0.216 RESID 16 (S): H 7.987 7.987 7.844 0.143 RESID 17 (L): N 122.703 122.703 118.124 4.579 RESID 17 (L): HA 4.257 4.257 4.509 -0.252 RESID 17 (L): C 179.350 179.350 179.214 0.136 RESID 17 (L): CA 58.484 58.484 56.977 1.507 RESID 17 (L): CB 42.475 42.475 41.020 1.455 RESID 17 (L): H 7.728 7.728 7.452 0.276 RESID 18 (L): N 116.536 116.536 122.608 -6.072 RESID 18 (L): HA 4.231 4.231 4.303 -0.072 RESID 18 (L): C 178.556 178.556 178.711 -0.155 RESID 18 (L): CA 57.275 57.275 57.682 -0.407 RESID 18 (L): CB 41.716 41.716 41.026 0.690 RESID 18 (L): H 8.367 8.367 8.865 -0.498 RESID 19 (T): N 111.172 111.172 111.993 -0.821 RESID 19 (T): HA 4.072 4.072 4.016 0.056 RESID 19 (T): C 175.433 175.433 175.897 -0.464 RESID 19 (T): CA 65.421 65.421 65.079 0.342 RESID 19 (T): CB 69.541 69.541 67.962 1.579 RESID 19 (T): H 7.926 7.926 8.156 -0.230 RESID 20 (K): N 117.696 117.696 118.298 -0.602 RESID 20 (K): HA 4.351 4.351 4.182 0.169 RESID 20 (K): C 176.229 176.229 177.070 -0.841 RESID 20 (K): CA 56.514 56.514 56.041 0.473 RESID 20 (K): CB 32.349 32.349 32.242 0.106 RESID 20 (K): H 7.350 7.350 7.924 -0.574 RESID 21 (W): N 123.258 123.258 121.899 1.359 RESID 21 (W): HA 4.768 4.768 3.798 0.970 RESID 21 (W): C 177.333 177.333 176.563 0.770 RESID 21 (W): CA 54.466 54.466 58.215 -3.749 RESID 21 (W): CB 28.882 28.882 28.563 0.319 RESID 21 (W): H 7.710 7.710 7.472 0.238 RESID 22 (A): N 133.336 133.336 127.810 5.526 RESID 22 (A): HA 4.146 4.146 4.257 -0.111 RESID 22 (A): C 177.467 177.467 177.425 0.042 RESID 22 (A): CA 54.855 54.855 52.315 2.540 RESID 22 (A): CB 18.964 18.964 19.411 -0.447 RESID 22 (A): H 9.658 9.658 8.675 0.983 RESID 23 (K): N 111.352 111.352 117.166 -5.814 RESID 23 (K): HA 4.000 4.000 4.004 -0.004 RESID 23 (K): C 175.467 175.467 175.439 0.028 RESID 23 (K): CA 56.522 56.522 57.425 -0.903 RESID 23 (K): CB 33.306 33.306 32.202 1.104 RESID 23 (K): H 5.756 5.756 7.731 -1.975 RESID 24 (V): N 119.937 119.937 117.441 2.496 RESID 24 (V): HA 3.378 3.378 3.836 -0.458 RESID 24 (V): C 175.634 175.634 175.705 -0.071 RESID 24 (V): CA 64.463 64.463 61.967 2.496 RESID 24 (V): CB 32.021 32.021 30.428 1.593 RESID 24 (V): H 7.179 7.179 7.108 0.071 RESID 25 (E): N 127.218 127.218 127.959 -0.741 RESID 25 (E): HA 4.408 4.408 4.309 0.099 RESID 25 (E): C 176.448 176.448 176.068 0.380 RESID 25 (E): CA 56.976 56.976 56.409 0.567 RESID 25 (E): CB 31.406 31.406 31.550 -0.144 RESID 25 (E): H 9.017 9.017 8.559 0.458 RESID 26 (R): N 117.397 117.397 120.105 -2.708 RESID 26 (R): HA 4.527 4.527 4.535 -0.008 RESID 26 (R): C 173.508 173.508 174.308 -0.800 RESID 26 (R): CA 56.216 56.216 54.830 1.386 RESID 26 (R): CB 33.963 33.963 32.150 1.813 RESID 26 (R): H 7.521 7.521 7.477 0.044 RESID 27 (I): N 123.297 123.297 124.526 -1.229 RESID 27 (I): HA 4.681 4.681 4.348 0.333 RESID 27 (I): C 173.872 173.872 174.688 -0.816 RESID 27 (I): CA 61.090 61.090 60.461 0.629 RESID 27 (I): CB 40.685 40.685 38.619 2.066 RESID 27 (I): H 8.662 8.662 8.522 0.140 RESID 28 (Q): N 125.810 125.810 128.444 -2.634 RESID 28 (Q): HA 4.752 4.752 4.706 0.046 RESID 28 (Q): C 174.329 174.329 173.896 0.433 RESID 28 (Q): CA 54.069 54.069 54.193 -0.124 RESID 28 (Q): CB 32.942 32.942 33.252 -0.310 RESID 28 (Q): H 9.282 9.282 8.582 0.700 RESID 29 (D): N 125.001 125.001 122.570 2.431 RESID 29 (D): HA 4.886 4.886 4.874 0.012 RESID 29 (D): C 175.522 175.522 175.044 0.478 RESID 29 (D): CA 55.456 55.456 52.719 2.737 RESID 29 (D): CB 41.323 41.323 43.263 -1.940 RESID 29 (D): H 8.666 8.666 8.427 0.239 RESID 30 (V): N 116.978 116.978 115.644 1.334 RESID 30 (V): HA 4.644 4.644 4.598 0.046 RESID 30 (V): C 175.448 175.448 174.739 0.709 RESID 30 (V): CA 59.178 59.178 59.460 -0.282 RESID 30 (V): CB 35.124 35.124 34.577 0.548 RESID 30 (V): H 7.784 7.784 8.335 -0.551 RESID 31 (Q): N 121.763 121.763 122.489 -0.726 RESID 31 (Q): HA 4.033 4.033 4.204 -0.171 RESID 31 (Q): C 176.620 176.620 175.416 1.204 RESID 31 (Q): CA 58.183 58.183 57.500 0.683 RESID 31 (Q): CB 28.042 28.042 27.888 0.154 RESID 31 (Q): H 8.515 8.515 8.613 -0.098 RESID 32 (D): N 121.199 121.199 121.855 -0.656 RESID 32 (D): HA 4.975 4.975 4.518 0.457 RESID 32 (D): C 176.998 176.998 174.857 2.141 RESID 32 (D): CA 55.528 55.528 55.064 0.464 RESID 32 (D): CB 40.659 40.659 39.106 1.553 RESID 32 (D): H 9.134 9.134 8.417 0.717 RESID 33 (G): N 106.691 106.691 101.988 4.703 RESID 33 (G): C 171.453 171.453 171.866 -0.413 RESID 33 (G): CA 47.365 47.365 45.878 1.487 RESID 33 (G): H 8.104 8.104 7.793 0.311 RESID 34 (L): N 119.801 119.801 119.621 0.180 RESID 34 (L): HA 5.283 5.283 4.811 0.472 RESID 34 (L): C 174.568 174.568 174.186 0.382 RESID 34 (L): CA 53.568 53.568 54.901 -1.333 RESID 34 (L): CB 49.272 49.272 47.411 1.861 RESID 34 (L): H 8.491 8.491 8.138 0.353 RESID 35 (Q): N 121.349 121.349 122.768 -1.419 RESID 35 (Q): HA 5.217 5.217 5.643 -0.426 RESID 35 (Q): C 174.530 174.530 174.208 0.322 RESID 35 (Q): CA 54.764 54.764 54.047 0.717 RESID 35 (Q): CB 31.480 31.480 31.338 0.142 RESID 35 (Q): H 8.992 8.992 8.982 0.010 RESID 36 (L): N 126.882 126.882 126.723 0.159 RESID 36 (L): HA 5.358 5.358 5.116 0.242 RESID 36 (L): C 174.519 174.519 176.269 -1.750 RESID 36 (L): CA 54.931 54.931 53.294 1.637 RESID 36 (L): CB 45.251 45.251 44.815 0.436 RESID 36 (L): H 9.826 9.826 8.257 1.569 RESID 37 (D): N 122.748 122.748 121.466 1.282 RESID 37 (D): HA 5.449 5.449 4.982 0.467 RESID 37 (D): C 175.197 175.197 175.473 -0.276 RESID 37 (D): CA 53.379 53.379 53.447 -0.068 RESID 37 (D): CB 42.062 42.062 41.350 0.712 RESID 37 (D): H 8.556 8.556 8.167 0.389 RESID 38 (V): N 124.835 124.835 124.070 0.765 RESID 38 (V): HA 4.141 4.141 3.827 0.314 RESID 38 (V): C 174.081 174.081 175.021 -0.940 RESID 38 (V): CA 60.442 60.442 62.134 -1.692 RESID 38 (V): CB 34.594 34.594 32.119 2.475 RESID 38 (V): H 9.495 9.495 8.932 0.563 RESID 39 (R): N 131.221 131.221 127.675 3.546 RESID 39 (R): HA 4.516 4.516 4.463 0.053 RESID 39 (R): C 174.144 174.144 176.118 -1.974 RESID 39 (R): CA 53.504 53.504 54.511 -1.007 RESID 39 (R): CB 28.119 28.119 28.532 -0.412 RESID 39 (R): H 9.046 9.046 8.276 0.770 RESID 40 (L): N 129.501 129.501 123.507 5.994 RESID 40 (L): HA 4.026 4.026 3.995 0.031 RESID 40 (L): C 176.934 176.934 177.182 -0.248 RESID 40 (L): CA 57.863 57.863 57.106 0.757 RESID 40 (L): CB 43.748 43.748 42.182 1.566 RESID 40 (L): H 7.786 7.786 7.994 -0.208 RESID 41 (K): N 112.553 112.553 114.658 -2.105 RESID 41 (K): HA 4.694 4.694 4.463 0.231 RESID 41 (K): CA 54.179 54.179 55.322 -1.143 RESID 41 (K): CB 36.003 36.003 34.900 1.103 RESID 41 (K): H 8.313 8.313 7.199 1.114 RESID 42 (T): HA 3.860 3.860 4.114 -0.254 RESID 42 (T): C 174.883 174.883 174.009 0.874 RESID 42 (T): CA 66.494 66.494 65.003 1.491 RESID 42 (T): CB 68.508 68.508 68.885 -0.377 RESID 43 (D): N 114.795 114.795 116.982 -2.187 RESID 43 (D): HA 4.829 4.829 4.783 0.046 RESID 43 (D): C 176.791 176.791 174.660 2.131 RESID 43 (D): CA 52.921 52.921 53.356 -0.435 RESID 43 (D): CB 42.070 42.070 41.917 0.153 RESID 43 (D): H 7.759 7.759 8.009 -0.250 RESID 44 (T): N 115.323 115.323 116.264 -0.941 RESID 44 (T): HA 5.303 5.303 4.731 0.572 RESID 44 (T): C 171.480 171.480 172.792 -1.312 RESID 44 (T): CA 62.732 62.732 61.019 1.713 RESID 44 (T): CB 72.378 72.378 71.668 0.710 RESID 44 (T): H 7.551 7.551 8.217 -0.666 RESID 45 (L): N 130.323 130.323 125.724 4.599 RESID 45 (L): HA 4.954 4.954 5.041 -0.087 RESID 45 (L): C 174.048 174.048 174.034 0.014 RESID 45 (L): CA 53.357 53.357 53.594 -0.237 RESID 45 (L): CB 45.735 45.735 46.112 -0.377 RESID 45 (L): H 9.590 9.590 8.461 1.129 RESID 46 (L): N 127.468 127.468 126.787 0.681 RESID 46 (L): HA 5.150 5.150 5.229 -0.079 RESID 46 (L): C 173.309 173.309 174.970 -1.661 RESID 46 (L): CA 53.587 53.587 53.756 -0.169 RESID 46 (L): CB 45.122 45.122 44.679 0.443 RESID 46 (L): H 9.673 9.673 9.232 0.441 RESID 47 (E): N 131.371 131.371 126.649 4.722 RESID 47 (E): HA 5.222 5.222 4.904 0.318 RESID 47 (E): C 173.970 173.970 175.165 -1.195 RESID 47 (E): CA 54.673 54.673 56.116 -1.443 RESID 47 (E): CB 31.910 31.910 30.668 1.242 RESID 47 (E): H 9.400 9.400 8.638 0.762 RESID 48 (L): N 129.742 129.742 126.549 3.193 RESID 48 (L): HA 4.987 4.987 4.452 0.535 RESID 48 (L): C 174.115 174.115 174.932 -0.817 RESID 48 (L): CA 54.673 54.673 54.203 0.470 RESID 48 (L): CB 45.638 45.638 44.757 0.881 RESID 48 (L): H 9.433 9.433 7.902 1.531 RESID 49 (H): N 126.356 126.356 121.853 4.503 RESID 49 (H): HA 5.420 5.420 5.758 -0.338 RESID 49 (H): C 174.293 174.293 174.410 -0.117 RESID 49 (H): CA 55.626 55.626 53.569 2.057 RESID 49 (H): CB 33.850 33.850 32.629 1.221 RESID 49 (H): H 9.575 9.575 8.642 0.933 RESID 50 (I): N 123.679 123.679 125.210 -1.531 RESID 50 (I): HA 5.246 5.246 4.885 0.361 RESID 50 (I): C 175.021 175.021 173.679 1.342 RESID 50 (I): CA 60.592 60.592 59.258 1.334 RESID 50 (I): CB 40.771 40.771 40.154 0.617 RESID 50 (I): H 8.991 8.991 8.435 0.556 RESID 51 (Y): N 126.281 126.281 123.872 2.409 RESID 51 (Y): HA 5.471 5.471 5.496 -0.025 RESID 51 (Y): C 171.145 171.145 173.277 -2.132 RESID 51 (Y): CA 55.612 55.612 54.571 1.041 RESID 51 (Y): CB 41.121 41.121 40.534 0.587 RESID 51 (Y): H 9.189 9.189 7.685 1.504 RESID 52 (Y): N 120.025 120.025 119.712 0.313 RESID 52 (Y): HA 3.807 3.807 4.256 -0.450 RESID 52 (Y): C 173.874 173.874 174.255 -0.381 RESID 52 (Y): CA 56.962 56.962 56.499 0.463 RESID 52 (Y): CB 39.544 39.544 40.767 -1.223 RESID 52 (Y): H 7.985 7.985 8.806 -0.821 RESID 53 (D): N 127.411 127.411 125.167 2.244 RESID 53 (D): HA 4.693 4.693 4.776 -0.083 RESID 53 (D): C 175.962 175.962 175.330 0.632 RESID 53 (D): CA 52.977 52.977 52.600 0.377 RESID 53 (D): CB 43.028 43.028 41.829 1.199 RESID 53 (D): H 7.449 7.449 7.619 -0.170 RESID 54 (H): N 124.486 124.486 122.453 2.033 RESID 54 (H): HA 3.979 3.979 4.332 -0.353 RESID 54 (H): C 175.406 175.406 175.328 0.078 RESID 54 (H): CA 58.617 58.617 57.117 1.500 RESID 54 (H): CB 31.417 31.417 29.674 1.743 RESID 54 (H): H 8.512 8.512 8.767 -0.255 RESID 55 (V): N 120.625 120.625 118.270 2.355 RESID 55 (V): HA 3.536 3.536 3.915 -0.379 RESID 55 (V): C 177.379 177.379 176.077 1.302 RESID 55 (V): CA 65.174 65.174 64.344 0.830 RESID 55 (V): CB 31.274 31.274 31.589 -0.315 RESID 55 (V): H 8.397 8.397 7.850 0.547 RESID 56 (Y): N 115.771 115.771 115.741 0.030 RESID 56 (Y): HA 4.266 4.266 4.631 -0.365 RESID 56 (Y): C 174.645 174.645 175.046 -0.401 RESID 56 (Y): CA 58.726 58.726 57.689 1.037 RESID 56 (Y): CB 39.566 39.566 39.768 -0.202 RESID 56 (Y): H 7.641 7.641 7.357 0.284 RESID 57 (H): N 116.177 116.177 116.819 -0.642 RESID 57 (H): HA 3.747 3.747 4.004 -0.257 RESID 57 (H): C 172.860 172.860 173.305 -0.445 RESID 57 (H): CA 56.648 56.648 56.947 -0.298 RESID 57 (H): CB 25.302 25.302 27.614 -2.312 RESID 57 (H): H 7.764 7.764 8.238 -0.474 RESID 58 (V): N 104.729 104.729 111.844 -7.115 RESID 58 (V): HA 4.700 4.700 4.612 0.088 RESID 58 (V): CA 56.332 56.332 57.980 -1.647 RESID 58 (V): CB 34.213 34.213 32.736 1.477 RESID 58 (V): H 6.310 6.310 7.141 -0.831 RESID 59 (P): HA 4.345 4.345 4.452 -0.107 RESID 59 (P): C 174.254 174.254 175.686 -1.432 RESID 59 (P): CA 61.590 61.590 61.867 -0.277 RESID 59 (P): CB 29.776 29.776 31.670 -1.894 RESID 60 (S): N 116.530 116.530 115.465 1.065 RESID 60 (S): HA 4.899 4.899 4.709 0.190 RESID 60 (S): CA 57.691 57.691 55.794 1.897 RESID 60 (S): CB 66.483 66.483 65.348 1.135 RESID 60 (S): H 8.854 8.854 8.248 0.606 RESID 61 (I): HA 5.704 5.704 4.640 1.064 RESID 61 (I): C 176.160 176.160 173.864 2.296 RESID 61 (I): CA 59.918 59.918 60.809 -0.891 RESID 61 (I): CB 42.789 42.789 42.532 0.257 RESID 62 (K): N 123.794 123.794 127.220 -3.426 RESID 62 (K): HA 5.694 5.694 4.897 0.797 RESID 62 (K): C 174.598 174.598 174.310 0.288 RESID 62 (K): CA 54.508 54.508 55.430 -0.922 RESID 62 (K): CB 35.703 35.703 35.624 0.079 RESID 62 (K): H 9.011 9.011 8.564 0.447 RESID 63 (F): N 116.267 116.267 122.056 -5.789 RESID 63 (F): HA 6.313 6.313 5.386 0.927 RESID 63 (F): C 173.139 173.139 173.635 -0.496 RESID 63 (F): CA 56.593 56.593 54.858 1.735 RESID 63 (F): CB 42.941 42.941 42.669 0.272 RESID 63 (F): H 9.776 9.776 7.509 2.267 RESID 64 (R): N 116.428 116.428 119.551 -3.123 RESID 64 (R): HA 4.781 4.781 4.978 -0.197 RESID 64 (R): C 173.867 173.867 174.692 -0.825 RESID 64 (R): CA 55.757 55.757 54.833 0.924 RESID 64 (R): CB 35.068 35.068 33.670 1.398 RESID 64 (R): H 9.257 9.257 8.571 0.686 RESID 65 (L): N 121.826 121.826 124.539 -2.713 RESID 65 (L): HA 5.449 5.449 4.412 1.037 RESID 65 (L): C 174.002 174.002 176.643 -2.641 RESID 65 (L): CA 53.826 53.826 55.678 -1.852 RESID 65 (L): CB 46.672 46.672 42.817 3.855 RESID 65 (L): H 9.041 9.041 8.810 0.231 RESID 66 (W): N 120.671 120.671 123.527 -2.856 RESID 66 (W): HA 5.323 5.323 5.478 -0.155 RESID 66 (W): C 175.763 175.763 175.951 -0.188 RESID 66 (W): CA 55.082 55.082 56.143 -1.061 RESID 66 (W): CB 33.171 33.171 33.684 -0.513 RESID 66 (W): H 9.366 9.366 9.149 0.217 RESID 67 (S): N 117.273 117.273 116.198 1.075 RESID 67 (S): HA 5.297 5.297 4.854 0.443 RESID 67 (S): C 174.327 174.327 174.110 0.217 RESID 67 (S): CA 56.883 56.883 57.514 -0.631 RESID 67 (S): CB 65.230 65.230 63.676 1.554 RESID 67 (S): H 9.750 9.750 9.439 0.311 RESID 68 (L): N 126.002 126.002 130.091 -4.089 RESID 68 (L): HA 4.758 4.758 4.535 0.223 RESID 68 (L): C 176.022 176.022 176.389 -0.367 RESID 68 (L): CA 54.379 54.379 55.784 -1.405 RESID 68 (L): CB 43.371 43.371 42.392 0.979 RESID 68 (L): H 8.119 8.119 8.051 0.068 RESID 69 (D): N 124.828 124.828 125.370 -0.542 RESID 69 (D): HA 4.781 4.781 4.935 -0.154 RESID 69 (D): C 176.396 176.396 175.689 0.707 RESID 69 (D): CA 54.383 54.383 53.786 0.597 RESID 69 (D): CB 41.992 41.992 43.336 -1.344 RESID 69 (D): H 8.572 8.572 8.104 0.468 RESID 70 (T): N 114.913 114.913 114.309 0.604 RESID 70 (T): HA 4.531 4.531 4.500 0.031 RESID 70 (T): C 174.451 174.451 175.070 -0.619 RESID 70 (T): CA 61.742 61.742 60.961 0.781 RESID 70 (T): CB 69.950 69.950 69.078 0.872 RESID 70 (T): H 8.403 8.403 8.448 -0.045 RESID 71 (E): N 123.605 123.605 121.517 2.088 RESID 71 (E): HA 4.241 4.241 4.079 0.162 RESID 71 (E): C 176.451 176.451 177.047 -0.596 RESID 71 (E): CA 57.207 57.207 58.812 -1.605 RESID 71 (E): CB 30.410 30.410 29.580 0.830 RESID 71 (E): H 8.542 8.542 8.510 0.032 RESID 72 (E): N 119.641 119.641 116.242 3.399 RESID 72 (E): HA 4.111 4.111 4.403 -0.292 RESID 72 (E): C 175.577 175.577 175.718 -0.141 RESID 72 (E): CA 57.097 57.097 56.190 0.907 RESID 72 (E): CB 29.343 29.343 30.378 -1.035 RESID 72 (E): H 8.503 8.503 8.178 0.325 RESID 73 (D): N 117.882 117.882 117.847 0.035 RESID 73 (D): HA 4.571 4.571 4.461 0.110 RESID 73 (D): C 176.077 176.077 175.901 0.176 RESID 73 (D): CA 54.494 54.494 54.953 -0.459 RESID 73 (D): CB 40.938 40.938 39.553 1.385 RESID 73 (D): H 8.228 8.228 8.202 0.026 RESID 74 (I): N 120.809 120.809 115.088 5.721 RESID 74 (I): HA 4.209 4.209 4.361 -0.152 RESID 74 (I): C 175.939 175.939 175.909 0.030 RESID 74 (I): CA 61.326 61.326 60.923 0.403 RESID 74 (I): CB 38.669 38.669 37.808 0.861 RESID 74 (I): H 8.089 8.089 7.950 0.139 RESID 75 (S): N 119.402 119.402 116.171 3.231 RESID 75 (S): HA 4.652 4.652 4.246 0.406 RESID 75 (S): C 174.313 174.313 174.100 0.213 RESID 75 (S): CA 58.778 58.778 58.241 0.537 RESID 75 (S): CB 63.860 63.860 62.513 1.347 RESID 75 (S): H 8.449 8.449 8.113 0.336 RESID 76 (S): N 118.644 118.644 115.305 3.339 RESID 76 (S): HA 4.588 4.588 4.403 0.185 RESID 76 (S): C 173.094 173.094 173.332 -0.238 RESID 76 (S): CA 57.772 57.772 59.000 -1.228 RESID 76 (S): CB 64.461 64.461 64.081 0.381 RESID 76 (S): H 8.280 8.280 7.745 0.535 RESID 77 (L): N 123.896 123.896 114.988 8.908 RESID 77 (L): HA 4.998 4.998 5.039 -0.041 RESID 77 (L): C 177.081 177.081 175.096 1.985 RESID 77 (L): CA 55.008 55.008 54.345 0.663 RESID 77 (L): CB 44.021 44.021 45.291 -1.270 RESID 77 (L): H 7.981 7.981 8.290 -0.309 RESID 78 (R): N 123.195 123.195 120.219 2.976 RESID 78 (R): HA 4.959 4.959 4.766 0.193 RESID 78 (R): C 174.994 174.994 174.272 0.722 RESID 78 (R): CA 54.664 54.664 54.801 -0.137 RESID 78 (R): CB 33.280 33.280 33.630 -0.350 RESID 78 (R): H 9.013 9.013 7.927 1.086 RESID 79 (L): N 128.388 128.388 123.835 4.553 RESID 79 (L): HA 3.778 3.778 4.108 -0.330 RESID 79 (L): C 177.216 177.216 176.289 0.927 RESID 79 (L): CA 56.049 56.049 55.266 0.783 RESID 79 (L): CB 42.285 42.285 42.120 0.165 RESID 79 (L): H 8.807 8.807 8.606 0.201 RESID 80 (L): N 127.521 127.521 128.860 -1.339 RESID 80 (L): HA 4.563 4.563 4.535 0.028 RESID 80 (L): C 176.354 176.354 176.383 -0.029 RESID 80 (L): CA 54.161 54.161 54.402 -0.241 RESID 80 (L): CB 43.410 43.410 43.216 0.194 RESID 80 (L): H 8.478 8.478 8.433 0.045 RESID 81 (T): N 121.108 121.108 115.627 5.481 RESID 81 (T): HA 4.391 4.391 4.761 -0.370 RESID 81 (T): C 173.678 173.678 174.018 -0.340 RESID 81 (T): CA 61.112 61.112 61.698 -0.586 RESID 81 (T): CB 68.941 68.941 68.944 -0.003 RESID 81 (T): H 8.735 8.735 8.092 0.643 RESID 82 (L): N 125.276 125.276 122.591 2.685 RESID 82 (L): HA 4.771 4.771 4.942 -0.171 RESID 82 (L): C 177.192 177.192 175.126 2.066 RESID 82 (L): CA 53.414 53.414 53.591 -0.177 RESID 82 (L): CB 44.525 44.525 44.344 0.181 RESID 82 (L): H 7.985 7.985 8.240 -0.255 RESID 83 (S): N 118.590 118.590 115.290 3.300 RESID 83 (S): HA 4.591 4.591 4.524 0.067 RESID 83 (S): C 174.317 174.317 174.836 -0.519 RESID 83 (S): CA 57.202 57.202 58.392 -1.190 RESID 83 (S): CB 65.345 65.345 63.972 1.373 RESID 83 (S): H 9.214 9.214 8.450 0.764 RESID 84 (D): N 121.149 121.149 121.089 0.060 RESID 84 (D): HA 4.343 4.343 4.513 -0.170 RESID 84 (D): C 178.027 178.027 178.544 -0.517 RESID 84 (D): CA 58.791 58.791 57.391 1.400 RESID 84 (D): CB 41.986 41.986 40.259 1.727 RESID 84 (D): H 9.014 9.014 8.722 0.292 RESID 85 (S): N 111.874 111.874 113.867 -1.993 RESID 85 (S): HA 4.110 4.110 4.149 -0.039 RESID 85 (S): C 177.696 177.696 175.584 2.112 RESID 85 (S): CA 61.560 61.560 61.224 0.336 RESID 85 (S): CB 62.355 62.355 63.005 -0.650 RESID 85 (S): H 8.467 8.467 8.421 0.046 RESID 86 (E): N 122.948 122.948 118.876 4.072 RESID 86 (E): HA 4.077 4.077 4.227 -0.150 RESID 86 (E): C 180.335 180.335 177.702 2.633 RESID 86 (E): CA 59.036 59.036 58.474 0.562 RESID 86 (E): CB 30.819 30.819 29.390 1.429 RESID 86 (E): H 7.660 7.660 8.400 -0.741 RESID 87 (L): N 122.341 122.341 120.836 1.505 RESID 87 (L): HA 3.883 3.883 4.270 -0.387 RESID 87 (L): C 178.818 178.818 177.879 0.939 RESID 87 (L): CA 58.074 58.074 56.288 1.786 RESID 87 (L): CB 42.371 42.371 41.720 0.651 RESID 87 (L): H 8.878 8.878 7.313 1.565 RESID 88 (R): N 115.874 115.874 119.891 -4.017 RESID 88 (R): HA 4.126 4.126 4.056 0.070 RESID 88 (R): C 176.552 176.552 177.720 -1.168 RESID 88 (R): CA 58.720 58.720 57.892 0.827 RESID 88 (R): CB 29.785 29.785 29.744 0.042 RESID 88 (R): H 7.956 7.956 8.386 -0.430 RESID 89 (S): N 112.295 112.295 113.161 -0.866 RESID 89 (S): HA 4.565 4.565 4.267 0.298 RESID 89 (S): C 174.817 174.817 175.555 -0.738 RESID 89 (S): CA 60.043 60.043 60.417 -0.374 RESID 89 (S): CB 63.858 63.858 63.077 0.782 RESID 89 (S): H 7.481 7.481 7.513 -0.032 RESID 90 (I): N 116.577 116.577 114.636 1.941 RESID 90 (I): HA 4.438 4.438 4.259 0.179 RESID 90 (I): C 174.636 174.636 175.276 -0.640 RESID 90 (I): CA 62.262 62.262 61.464 0.798 RESID 90 (I): CB 40.609 40.609 38.911 1.698 RESID 90 (I): H 7.372 7.372 7.142 0.230 RESID 91 (L): N 119.723 119.723 119.912 -0.189 RESID 91 (L): HA 4.641 4.641 4.486 0.155 RESID 91 (L): C 175.178 175.178 175.433 -0.255 RESID 91 (L): CA 52.813 52.813 53.550 -0.737 RESID 91 (L): CB 43.673 43.673 43.925 -0.252 RESID 91 (L): H 7.900 7.900 7.477 0.423 RESID 92 (N): N 119.687 119.687 117.146 2.541 RESID 92 (N): HA 4.983 4.983 4.905 0.078 RESID 92 (N): C 174.978 174.978 174.567 0.411 RESID 92 (N): CA 51.371 51.371 52.365 -0.994 RESID 92 (N): CB 37.731 37.731 40.094 -2.363 RESID 92 (N): H 8.916 8.916 8.396 0.520 RESID 93 (L): N 121.052 121.052 124.541 -3.489 RESID 93 (L): HA 3.946 3.946 4.400 -0.454 RESID 93 (L): C 177.367 177.367 178.712 -1.345 RESID 93 (L): CA 57.051 57.051 56.990 0.061 RESID 93 (L): CB 42.772 42.772 41.473 1.299 RESID 93 (L): H 8.172 8.172 8.692 -0.520 RESID 94 (G): N 105.340 105.340 108.208 -2.868 RESID 94 (G): C 176.133 176.133 175.600 0.533 RESID 94 (G): CA 47.349 47.349 47.119 0.230 RESID 94 (G): H 8.281 8.281 8.301 -0.020 RESID 95 (T): N 117.040 117.040 117.652 -0.612 RESID 95 (T): HA 4.242 4.242 4.507 -0.265 RESID 95 (T): C 175.349 175.349 174.876 0.473 RESID 95 (T): CA 61.859 61.859 61.330 0.529 RESID 95 (T): CB 68.399 68.399 69.614 -1.215 RESID 95 (T): H 8.419 8.419 8.025 0.394 RESID 96 (F): N 122.590 122.590 122.519 0.071 RESID 96 (F): HA 4.722 4.722 4.445 0.277 RESID 96 (F): C 174.704 174.704 175.474 -0.770 RESID 96 (F): CA 58.599 58.599 59.650 -1.051 RESID 96 (F): CB 39.149 39.149 39.991 -0.842 RESID 96 (F): H 8.517 8.517 8.431 0.086 RESID 97 (S): N 114.201 114.201 113.436 0.765 RESID 97 (S): HA 4.859 4.859 4.801 0.058 RESID 97 (S): C 173.002 173.002 172.690 0.312 RESID 97 (S): CA 57.346 57.346 57.641 -0.295 RESID 97 (S): CB 65.739 65.739 65.906 -0.167 RESID 97 (S): H 9.129 9.129 8.600 0.529 RESID 98 (V): N 120.191 120.191 121.113 -0.922 RESID 98 (V): HA 5.519 5.519 4.754 0.765 RESID 98 (V): C 175.574 175.574 174.213 1.361 RESID 98 (V): CA 59.390 59.390 60.699 -1.309 RESID 98 (V): CB 35.426 35.426 35.976 -0.550 RESID 98 (V): H 8.655 8.655 8.600 0.055 RESID 99 (T): N 120.623 120.623 119.647 0.976 RESID 99 (T): HA 4.729 4.729 4.741 -0.012 RESID 99 (T): C 172.605 172.605 173.041 -0.436 RESID 99 (T): CA 61.114 61.114 61.302 -0.188 RESID 99 (T): CB 71.850 71.850 72.025 -0.175 RESID 99 (T): H 8.997 8.997 8.572 0.425 RESID 100 (L): N 127.613 127.613 128.741 -1.128 RESID 100 (L): HA 4.949 4.949 4.593 0.356 RESID 100 (L): C 176.666 176.666 175.633 1.033 RESID 100 (L): CA 54.689 54.689 54.427 0.262 RESID 100 (L): CB 43.166 43.166 43.530 -0.364 RESID 100 (L): H 8.766 8.766 8.734 0.032 RESID 101 (S): N 119.771 119.771 121.289 -1.518 RESID 101 (S): HA 4.749 4.749 4.846 -0.097 RESID 101 (S): C 173.477 173.477 172.333 1.144 RESID 101 (S): CA 57.514 57.514 56.926 0.588 RESID 101 (S): CB 65.024 65.024 65.747 -0.723 RESID 101 (S): H 8.926 8.926 9.045 -0.119 RESID 102 (T): N 117.853 117.853 121.750 -3.897 RESID 102 (T): HA 4.618 4.618 4.068 0.550 RESID 102 (T): C 174.020 174.020 173.086 0.934 RESID 102 (T): CA 61.991 61.991 60.902 1.089 RESID 102 (T): CB 69.972 69.972 71.584 -1.612 RESID 102 (T): H 8.409 8.409 8.401 0.008 RESID 103 (D): N 125.295 125.295 123.114 2.181 RESID 103 (D): HA 4.708 4.708 4.814 -0.106 RESID 103 (D): C 176.908 176.908 177.654 -0.746 RESID 103 (D): CA 53.559 53.559 53.583 -0.024 RESID 103 (D): CB 42.245 42.245 42.791 -0.546 RESID 103 (D): H 8.598 8.598 8.133 0.466 RESID 104 (M): N 122.470 122.470 123.908 -1.438 RESID 104 (M): HA 4.270 4.270 4.295 -0.025 RESID 104 (M): C 177.354 177.354 177.086 0.268 RESID 104 (M): CA 57.300 57.300 57.483 -0.183 RESID 104 (M): CB 32.108 32.108 32.788 -0.680 RESID 104 (M): H 8.719 8.719 8.784 -0.065 RESID 105 (E): N 118.752 118.752 117.133 1.619 RESID 105 (E): HA 4.236 4.236 4.204 0.032 RESID 105 (E): C 177.172 177.172 176.669 0.503 RESID 105 (E): CA 57.729 57.729 56.613 1.116 RESID 105 (E): CB 29.776 29.776 29.929 -0.153 RESID 105 (E): H 8.306 8.306 7.910 0.396 RESID 106 (M): N 116.736 116.736 115.346 1.390 RESID 106 (M): HA 4.329 4.329 4.134 0.195 RESID 106 (M): C 176.319 176.319 176.089 0.230 RESID 106 (M): CA 55.514 55.514 56.630 -1.116 RESID 106 (M): CB 31.566 31.566 31.621 -0.055 RESID 106 (M): H 8.206 8.206 7.880 0.326 RESID 107 (K): N 117.661 117.661 117.581 0.080 RESID 107 (K): HA 4.086 4.086 4.322 -0.236 RESID 107 (K): C 176.049 176.049 176.068 -0.019 RESID 107 (K): CA 57.100 57.100 57.374 -0.275 RESID 107 (K): CB 30.890 30.890 32.995 -2.105 RESID 107 (K): H 8.382 8.382 7.822 0.560 RESID 108 (S): N 113.019 113.019 116.186 -3.167 RESID 108 (S): HA 4.566 4.566 4.656 -0.090 RESID 108 (S): C 172.969 172.969 172.110 0.859 RESID 108 (S): CA 56.997 56.997 57.509 -0.512 RESID 108 (S): CB 65.035 65.035 65.359 -0.324 RESID 108 (S): H 7.892 7.892 7.892 0.000 RESID 109 (V): N 121.915 121.915 123.471 -1.556 RESID 109 (V): HA 4.402 4.402 3.921 0.481 RESID 109 (V): C 174.706 174.706 173.529 1.177 RESID 109 (V): CA 61.974 61.974 59.601 2.373 RESID 109 (V): CB 33.080 33.080 34.555 -1.475 RESID 109 (V): H 7.878 7.878 8.293 -0.415 RESID 110 (Y): N 122.247 122.247 118.259 3.988 RESID 110 (Y): HA 4.336 4.336 4.833 -0.497 RESID 110 (Y): C 173.915 173.915 173.198 0.717 RESID 110 (Y): CA 57.263 57.263 56.057 1.206 RESID 110 (Y): CB 43.222 43.222 39.474 3.748 RESID 110 (Y): H 8.317 8.317 8.392 -0.075 RESID 111 (Y): N 117.096 117.096 115.904 1.192 RESID 111 (Y): HA 4.869 4.869 4.856 0.013 RESID 111 (Y): C 175.418 175.418 174.313 1.105 RESID 111 (Y): CA 57.183 57.183 56.379 0.804 RESID 111 (Y): CB 38.681 38.681 42.613 -3.932 RESID 111 (Y): H 8.690 8.690 8.462 0.228 RESID 112 (Y): N 120.208 120.208 119.128 1.080 RESID 112 (Y): HA 4.939 4.939 5.173 -0.234 RESID 112 (Y): C 176.674 176.674 175.577 1.097 RESID 112 (Y): CA 57.567 57.567 56.646 0.921 RESID 112 (Y): CB 39.924 39.924 40.661 -0.737 RESID 112 (Y): H 9.374 9.374 9.268 0.106 RESID 113 (I): N 121.490 121.490 124.939 -3.449 RESID 113 (I): HA 4.821 4.821 4.023 0.798 RESID 113 (I): C 176.329 176.329 176.015 0.314 RESID 113 (I): CA 60.039 60.039 62.305 -2.266 RESID 113 (I): CB 36.965 36.965 38.291 -1.326 RESID 113 (I): H 8.076 8.076 7.889 0.187 RESID 114 (N): N 129.212 129.212 125.865 3.347 RESID 114 (N): HA 4.701 4.701 4.596 0.105 RESID 114 (N): C 175.914 175.914 174.614 1.300 RESID 114 (N): CA 55.022 55.022 54.703 0.319 RESID 114 (N): CB 38.549 38.549 38.786 -0.237 RESID 114 (N): H 8.959 8.959 8.287 0.672 RESID 115 (N): N 121.613 121.613 120.603 1.010 RESID 115 (N): HA 4.869 4.869 4.916 -0.047 RESID 115 (N): C 178.040 178.040 174.806 3.234 RESID 115 (N): CA 52.780 52.780 52.827 -0.047 RESID 115 (N): CB 39.096 39.096 38.770 0.327 RESID 115 (N): H 8.464 8.464 8.425 0.039 RESID 116 (C): N 120.777 120.777 116.427 4.350 RESID 116 (C): HA 3.744 3.744 3.975 -0.231 RESID 116 (C): C 174.635 174.635 174.036 0.599 RESID 116 (C): CA 60.087 60.087 59.411 0.676 RESID 116 (C): CB 27.456 27.456 27.474 -0.018 RESID 116 (C): H 8.256 8.256 7.959 0.297 RESID 117 (D): N 119.926 119.926 122.472 -2.546 RESID 117 (D): HA 4.899 4.899 4.738 0.161 RESID 117 (D): C 176.225 176.225 175.403 0.822 RESID 117 (D): CA 53.410 53.410 53.772 -0.362 RESID 117 (D): CB 40.174 40.174 40.052 0.122 RESID 117 (D): H 8.420 8.420 8.139 0.281 RESID 118 (T): N 116.185 116.185 115.995 0.190 RESID 118 (T): HA 4.315 4.315 4.188 0.127 RESID 118 (T): C 175.349 175.349 175.552 -0.203 RESID 118 (T): CA 66.029 66.029 66.378 -0.349 RESID 118 (T): CB 69.654 69.654 69.582 0.072 RESID 118 (T): H 7.712 7.712 8.162 -0.450 RESID 119 (D): N 120.938 120.938 122.205 -1.267 RESID 119 (D): HA 4.533 4.533 4.512 0.021 RESID 119 (D): C 177.991 177.991 177.548 0.443 RESID 119 (D): CA 56.906 56.906 57.243 -0.337 RESID 119 (D): CB 40.937 40.937 40.562 0.375 RESID 119 (D): H 8.730 8.730 8.724 0.006 RESID 120 (A): N 122.818 122.818 119.598 3.220 RESID 120 (A): HA 4.178 4.178 4.280 -0.102 RESID 120 (A): C 178.787 178.787 177.941 0.846 RESID 120 (A): CA 53.891 53.891 53.697 0.194 RESID 120 (A): CB 18.471 18.471 18.868 -0.397 RESID 120 (A): H 8.033 8.033 8.303 -0.270 RESID 121 (N): N 116.085 116.085 117.096 -1.011 RESID 121 (N): HA 4.634 4.634 4.727 -0.093 RESID 121 (N): C 176.235 176.235 177.002 -0.767 RESID 121 (N): CA 54.496 54.496 54.431 0.065 RESID 121 (N): CB 38.889 38.889 39.642 -0.753 RESID 121 (N): H 8.128 8.128 7.963 0.165 RESID 122 (V): N 117.803 117.803 119.343 -1.540 RESID 122 (V): HA 3.962 3.962 4.032 -0.070 RESID 122 (V): C 176.973 176.973 177.284 -0.311 RESID 122 (V): CA 63.916 63.916 64.277 -0.361 RESID 122 (V): CB 32.895 32.895 32.649 0.246 RESID 122 (V): H 8.262 8.262 8.301 -0.039 RESID 123 (G): N 110.472 110.472 106.923 3.549 RESID 123 (G): C 174.107 174.107 174.088 0.019 RESID 123 (G): CA 45.401 45.401 45.592 -0.191 RESID 123 (G): H 8.172 8.172 7.834 0.338 RESID 124 (S): N 113.065 113.065 115.945 -2.880 RESID 124 (S): HA 4.529 4.529 4.315 0.214 RESID 124 (S): C 174.664 174.664 174.988 -0.324 RESID 124 (S): CA 58.981 58.981 58.843 0.138 RESID 124 (S): CB 64.492 64.492 64.268 0.224 RESID 124 (S): H 8.139 8.139 8.064 0.075 RESID 125 (D): N 121.312 121.312 123.140 -1.828 RESID 125 (D): HA 4.707 4.707 4.420 0.287 RESID 125 (D): C 177.029 177.029 176.203 0.826 RESID 125 (D): CA 54.232 54.232 54.833 -0.601 RESID 125 (D): CB 40.878 40.878 41.551 -0.673 RESID 125 (D): H 8.146 8.146 8.462 -0.316 RESID 126 (V): N 123.444 123.444 118.300 5.144 RESID 126 (V): HA 3.826 3.826 3.779 0.047 RESID 126 (V): C 177.304 177.304 177.694 -0.390 RESID 126 (V): CA 65.899 65.899 63.556 2.343 RESID 126 (V): CB 32.222 32.222 31.623 0.599 RESID 126 (V): H 8.474 8.474 8.294 0.180 RESID 127 (E): N 120.874 120.874 120.769 0.105 RESID 127 (E): HA 3.933 3.933 4.082 -0.149 RESID 127 (E): CA 58.660 58.660 58.892 -0.232 RESID 127 (E): CB 29.080 29.080 29.222 -0.142 RESID 127 (E): H 8.504 8.504 8.187 0.317 RESID 128 (H): HA 4.749 4.749 5.035 -0.286 RESID 128 (H): C 174.898 174.898 174.893 0.005 RESID 128 (H): CA 56.448 56.448 53.774 2.674 RESID 128 (H): CB 29.045 29.045 28.333 0.712 RESID 129 (Y): N 122.615 122.615 122.686 -0.071 RESID 129 (Y): HA 4.000 4.000 4.421 -0.421 RESID 129 (Y): C 178.544 178.544 176.803 1.741 RESID 129 (Y): CA 62.108 62.108 61.029 1.079 RESID 129 (Y): CB 39.542 39.542 39.113 0.429 RESID 129 (Y): H 8.118 8.118 7.977 0.141 RESID 130 (L): N 116.037 116.037 117.338 -1.301 RESID 130 (L): HA 4.349 4.349 4.322 0.027 RESID 130 (L): C 179.368 179.368 179.060 0.308 RESID 130 (L): CA 58.816 58.816 57.794 1.022 RESID 130 (L): CB 41.369 41.369 41.029 0.340 RESID 130 (L): H 9.092 9.092 8.635 0.457 RESID 131 (T): N 113.629 113.629 109.293 4.336 RESID 131 (T): HA 4.007 4.007 4.268 -0.261 RESID 131 (T): C 177.255 177.255 176.304 0.951 RESID 131 (T): CA 66.505 66.505 64.663 1.841 RESID 131 (T): CB 68.052 68.052 68.395 -0.343 RESID 131 (T): H 8.129 8.129 8.081 0.048 RESID 132 (R): N 124.720 124.720 122.100 2.620 RESID 132 (R): HA 4.116 4.116 4.276 -0.160 RESID 132 (R): C 178.921 178.921 176.930 1.991 RESID 132 (R): CA 60.037 60.037 57.928 2.109 RESID 132 (R): CB 30.274 30.274 30.261 0.013 RESID 132 (R): H 8.187 8.187 8.127 0.060 RESID 133 (W): N 120.307 120.307 118.864 1.443 RESID 133 (W): HA 4.227 4.227 4.529 -0.302 RESID 133 (W): C 177.823 177.823 176.903 0.920 RESID 133 (W): CA 62.470 62.470 59.471 2.999 RESID 133 (W): CB 28.755 28.755 30.258 -1.502 RESID 133 (W): H 9.167 9.167 8.295 0.872 RESID 134 (I): N 117.595 117.595 120.705 -3.110 RESID 134 (I): HA 3.583 3.583 3.518 0.065 RESID 134 (I): C 176.333 176.333 177.094 -0.761 RESID 134 (I): CA 60.708 60.708 63.526 -2.818 RESID 134 (I): CB 37.133 37.133 38.056 -0.923 RESID 134 (I): H 9.000 9.000 7.697 1.303 RESID 135 (S): N 116.548 116.548 113.428 3.120 RESID 135 (S): HA 3.931 3.931 3.850 0.081 RESID 135 (S): C 174.339 174.339 175.358 -1.019 RESID 135 (S): CA 62.535 62.535 59.725 2.810 RESID 135 (S): CB 62.820 62.820 62.471 0.349 RESID 135 (S): H 7.592 7.592 7.632 -0.040 RESID 136 (L): N 119.693 119.693 120.848 -1.155 RESID 136 (L): HA 4.197 4.197 4.304 -0.107 RESID 136 (L): C 178.376 178.376 177.181 1.195 RESID 136 (L): CA 57.116 57.116 56.988 0.128 RESID 136 (L): CB 42.988 42.988 42.606 0.382 RESID 136 (L): H 7.247 7.247 7.360 -0.113 RESID 137 (Y): N 116.295 116.295 117.455 -1.160 RESID 137 (Y): HA 3.644 3.644 4.008 -0.364 RESID 137 (Y): C 178.142 178.142 177.422 0.720 RESID 137 (Y): CA 61.396 61.396 58.706 2.690 RESID 137 (Y): CB 37.907 37.907 38.084 -0.177 RESID 137 (Y): H 8.057 8.057 7.877 0.180 RESID 138 (I): N 117.755 117.755 121.185 -3.430 RESID 138 (I): HA 3.818 3.818 2.349 1.469 RESID 138 (I): C 176.943 176.943 177.205 -0.262 RESID 138 (I): CA 61.684 61.684 62.649 -0.965 RESID 138 (I): CB 36.768 36.768 36.703 0.065 RESID 138 (I): H 8.371 8.371 7.693 0.678 RESID 139 (R): N 118.103 118.103 118.545 -0.442 RESID 139 (R): HA 4.075 4.075 4.054 0.021 RESID 139 (R): C 176.776 176.776 178.142 -1.366 RESID 139 (R): CA 57.529 57.529 58.725 -1.196 RESID 139 (R): CB 29.841 29.841 29.766 0.075 RESID 139 (R): H 6.762 6.762 7.703 -0.941 RESID 140 (I): N 117.603 117.603 118.126 -0.523 RESID 140 (I): HA 3.771 3.771 3.891 -0.120 RESID 140 (I): C 176.448 176.448 176.575 -0.127 RESID 140 (I): CA 63.370 63.370 64.106 -0.736 RESID 140 (I): CB 38.819 38.819 37.914 0.905 RESID 140 (I): H 7.056 7.056 8.099 -1.043 RESID 141 (F): N 114.969 114.969 115.750 -0.781 RESID 141 (F): HA 4.394 4.394 4.712 -0.318 RESID 141 (F): C 175.503 175.503 175.535 -0.032 RESID 141 (F): CA 58.126 58.126 57.693 0.433 RESID 141 (F): CB 40.438 40.438 41.531 -1.093 RESID 141 (F): H 7.287 7.287 8.006 -0.719 RESID 142 (D): N 116.492 116.492 120.591 -4.099 RESID 142 (D): HA 4.745 4.745 4.891 -0.146 RESID 142 (D): C 175.131 175.131 175.508 -0.377 RESID 142 (D): CA 54.013 54.013 53.191 0.822 RESID 142 (D): CB 42.996 42.996 41.544 1.452 RESID 142 (D): H 7.697 7.697 8.278 -0.581 RESID 143 (L): N 126.435 126.435 125.700 0.735 RESID 143 (L): HA 4.186 4.186 4.284 -0.098 RESID 143 (L): C 177.297 177.297 177.256 0.041 RESID 143 (L): CA 56.940 56.940 56.120 0.820 RESID 143 (L): CB 42.609 42.609 41.877 0.732 RESID 143 (L): H 8.790 8.790 8.617 0.173 RESID 144 (N): N 114.711 114.711 117.609 -2.898 RESID 144 (N): HA 4.823 4.823 4.755 0.068 RESID 144 (N): C 174.879 174.879 174.576 0.303 RESID 144 (N): CA 53.151 53.151 54.370 -1.219 RESID 144 (N): CB 39.695 39.695 40.161 -0.466 RESID 144 (N): H 8.569 8.569 8.018 0.551 RESID 145 (F): N 121.472 121.472 121.725 -0.253 RESID 145 (F): HA 4.509 4.509 4.575 -0.066 RESID 145 (F): C 173.397 173.397 173.686 -0.289 RESID 145 (F): CA 57.895 57.895 56.433 1.462 RESID 145 (F): CB 38.987 38.987 39.092 -0.105 RESID 145 (F): H 7.214 7.214 7.404 -0.190 RESID 146 (V): N 128.813 128.813 124.980 3.833 RESID 146 (V): HA 4.072 4.072 4.271 -0.199 RESID 146 (V): CA 58.698 58.698 58.212 0.486 RESID 146 (V): CB 33.469 33.469 31.415 2.054 RESID 146 (V): H 7.666 7.666 7.939 -0.273 N HA C CA CB H RESID 2 (L): -1.420 -0.037 -0.279 -0.839 2.128 1.078 RESID 3 (T): 4.153 -0.282 -1.617 -0.123 0.931 0.339 RESID 4 (L): 1.917 -0.701 ----- 0.919 0.054 0.200 RESID 5 (P): ----- -0.053 2.162 1.321 -0.021 ----- RESID 6 (E): 1.127 -0.185 1.318 0.785 -0.231 -0.789 RESID 7 (Y): 3.289 -0.603 -0.418 2.166 -1.924 0.544 RESID 8 (N): -0.864 0.328 1.204 0.070 0.540 0.087 RESID 9 (E): 0.823 -0.080 0.721 0.018 0.073 -0.461 RESID 10 (Q): -0.004 -0.176 1.434 2.048 1.304 -0.258 RESID 11 (I): 1.763 0.092 ----- -2.116 -1.314 0.556 RESID 12 (P): ----- -0.304 1.487 1.832 0.372 ----- RESID 13 (N): -3.083 -0.127 0.961 0.596 -0.367 -0.111 RESID 14 (V): -0.280 -0.101 -0.831 -0.324 -0.272 0.034 RESID 15 (R): 2.125 -0.378 -0.037 0.803 0.787 0.999 RESID 16 (S): -2.684 0.023 1.068 0.077 -0.216 0.143 RESID 17 (L): 4.579 -0.252 0.136 1.507 1.455 0.276 RESID 18 (L): -6.072 -0.072 -0.155 -0.407 0.690 -0.498 RESID 19 (T): -0.821 0.056 -0.464 0.342 1.579 -0.230 RESID 20 (K): -0.602 0.169 -0.841 0.473 0.106 -0.574 RESID 21 (W): 1.359 0.970 0.770 -3.749 0.319 0.238 RESID 22 (A): 5.526 -0.111 0.042 2.540 -0.447 0.983 RESID 23 (K): -5.814 -0.004 0.028 -0.903 1.104 -1.975 RESID 24 (V): 2.496 -0.458 -0.071 2.496 1.593 0.071 RESID 25 (E): -0.741 0.099 0.380 0.567 -0.144 0.458 RESID 26 (R): -2.708 -0.008 -0.800 1.386 1.813 0.044 RESID 27 (I): -1.229 0.333 -0.816 0.629 2.066 0.140 RESID 28 (Q): -2.634 0.046 0.433 -0.124 -0.310 0.700 RESID 29 (D): 2.431 0.012 0.478 2.737 -1.940 0.239 RESID 30 (V): 1.334 0.046 0.709 -0.282 0.548 -0.551 RESID 31 (Q): -0.726 -0.171 1.204 0.683 0.154 -0.098 RESID 32 (D): -0.656 0.457 2.141 0.464 1.553 0.717 RESID 33 (G): 4.703 ----- -0.413 1.487 ----- 0.311 RESID 34 (L): 0.180 0.472 0.382 -1.333 1.861 0.353 RESID 35 (Q): -1.419 -0.426 0.322 0.717 0.142 0.010 RESID 36 (L): 0.159 0.242 -1.750 1.637 0.436 1.569 RESID 37 (D): 1.282 0.467 -0.276 -0.068 0.712 0.389 RESID 38 (V): 0.765 0.314 -0.940 -1.692 2.475 0.563 RESID 39 (R): 3.546 0.053 -1.974 -1.007 -0.412 0.770 RESID 40 (L): 5.994 0.031 -0.248 0.757 1.566 -0.208 RESID 41 (K): -2.105 0.231 ----- -1.143 1.103 1.114 RESID 42 (T): ----- -0.254 0.874 1.491 -0.377 ----- RESID 43 (D): -2.187 0.046 2.131 -0.435 0.153 -0.250 RESID 44 (T): -0.941 0.572 -1.312 1.713 0.710 -0.666 RESID 45 (L): 4.599 -0.087 0.014 -0.237 -0.377 1.129 RESID 46 (L): 0.681 -0.079 -1.661 -0.169 0.443 0.441 RESID 47 (E): 4.722 0.318 -1.195 -1.443 1.242 0.762 RESID 48 (L): 3.193 0.535 -0.817 0.470 0.881 1.531 RESID 49 (H): 4.503 -0.338 -0.117 2.057 1.221 0.933 RESID 50 (I): -1.531 0.361 1.342 1.334 0.617 0.556 RESID 51 (Y): 2.409 -0.025 -2.132 1.041 0.587 1.504 RESID 52 (Y): 0.313 -0.450 -0.381 0.463 -1.223 -0.821 RESID 53 (D): 2.244 -0.083 0.632 0.377 1.199 -0.170 RESID 54 (H): 2.033 -0.353 0.078 1.500 1.743 -0.255 RESID 55 (V): 2.355 -0.379 1.302 0.830 -0.315 0.547 RESID 56 (Y): 0.030 -0.365 -0.401 1.037 -0.202 0.284 RESID 57 (H): -0.642 -0.257 -0.445 -0.298 -2.312 -0.474 RESID 58 (V): -7.115 0.088 ----- -1.647 1.477 -0.831 RESID 59 (P): ----- -0.107 -1.432 -0.277 -1.894 ----- RESID 60 (S): 1.065 0.190 ----- 1.897 1.135 0.606 RESID 61 (I): ----- 1.064 2.296 -0.891 0.257 ----- RESID 62 (K): -3.426 0.797 0.288 -0.922 0.079 0.447 RESID 63 (F): -5.789 0.927 -0.496 1.735 0.272 2.267 RESID 64 (R): -3.123 -0.197 -0.825 0.924 1.398 0.686 RESID 65 (L): -2.713 1.037 -2.641 -1.852 3.855 0.231 RESID 66 (W): -2.856 -0.155 -0.188 -1.061 -0.513 0.217 RESID 67 (S): 1.075 0.443 0.217 -0.631 1.554 0.311 RESID 68 (L): -4.089 0.223 -0.367 -1.405 0.979 0.068 RESID 69 (D): -0.542 -0.154 0.707 0.597 -1.344 0.468 RESID 70 (T): 0.604 0.031 -0.619 0.781 0.872 -0.045 RESID 71 (E): 2.088 0.162 -0.596 -1.605 0.830 0.032 RESID 72 (E): 3.399 -0.292 -0.141 0.907 -1.035 0.325 RESID 73 (D): 0.035 0.110 0.176 -0.459 1.385 0.026 RESID 74 (I): 5.721 -0.152 0.030 0.403 0.861 0.139 RESID 75 (S): 3.231 0.406 0.213 0.537 1.347 0.336 RESID 76 (S): 3.339 0.185 -0.238 -1.228 0.381 0.535 RESID 77 (L): 8.908 -0.041 1.985 0.663 -1.270 -0.309 RESID 78 (R): 2.976 0.193 0.722 -0.137 -0.350 1.086 RESID 79 (L): 4.553 -0.330 0.927 0.783 0.165 0.201 RESID 80 (L): -1.339 0.028 -0.029 -0.241 0.194 0.045 RESID 81 (T): 5.481 -0.370 -0.340 -0.586 -0.003 0.643 RESID 82 (L): 2.685 -0.171 2.066 -0.177 0.181 -0.255 RESID 83 (S): 3.300 0.067 -0.519 -1.190 1.373 0.764 RESID 84 (D): 0.060 -0.170 -0.517 1.400 1.727 0.292 RESID 85 (S): -1.993 -0.039 2.112 0.336 -0.650 0.046 RESID 86 (E): 4.072 -0.150 2.633 0.562 1.429 -0.741 RESID 87 (L): 1.505 -0.387 0.939 1.786 0.651 1.565 RESID 88 (R): -4.017 0.070 -1.168 0.827 0.042 -0.430 RESID 89 (S): -0.866 0.298 -0.738 -0.374 0.782 -0.032 RESID 90 (I): 1.941 0.179 -0.640 0.798 1.698 0.230 RESID 91 (L): -0.189 0.155 -0.255 -0.737 -0.252 0.423 RESID 92 (N): 2.541 0.078 0.411 -0.994 -2.363 0.520 RESID 93 (L): -3.489 -0.454 -1.345 0.061 1.299 -0.520 RESID 94 (G): -2.868 ----- 0.533 0.230 ----- -0.020 RESID 95 (T): -0.612 -0.265 0.473 0.529 -1.215 0.394 RESID 96 (F): 0.071 0.277 -0.770 -1.051 -0.842 0.086 RESID 97 (S): 0.765 0.058 0.312 -0.295 -0.167 0.529 RESID 98 (V): -0.922 0.765 1.361 -1.309 -0.550 0.055 RESID 99 (T): 0.976 -0.012 -0.436 -0.188 -0.175 0.425 RESID 100 (L): -1.128 0.356 1.033 0.262 -0.364 0.032 RESID 101 (S): -1.518 -0.097 1.144 0.588 -0.723 -0.119 RESID 102 (T): -3.897 0.550 0.934 1.089 -1.612 0.008 RESID 103 (D): 2.181 -0.106 -0.746 -0.024 -0.546 0.466 RESID 104 (M): -1.438 -0.025 0.268 -0.183 -0.680 -0.065 RESID 105 (E): 1.619 0.032 0.503 1.116 -0.153 0.396 RESID 106 (M): 1.390 0.195 0.230 -1.116 -0.055 0.326 RESID 107 (K): 0.080 -0.236 -0.019 -0.275 -2.105 0.560 RESID 108 (S): -3.167 -0.090 0.859 -0.512 -0.324 0.000 RESID 109 (V): -1.556 0.481 1.177 2.373 -1.475 -0.415 RESID 110 (Y): 3.988 -0.497 0.717 1.206 3.748 -0.075 RESID 111 (Y): 1.192 0.013 1.105 0.804 -3.932 0.228 RESID 112 (Y): 1.080 -0.234 1.097 0.921 -0.737 0.106 RESID 113 (I): -3.449 0.798 0.314 -2.266 -1.326 0.187 RESID 114 (N): 3.347 0.105 1.300 0.319 -0.237 0.672 RESID 115 (N): 1.010 -0.047 3.234 -0.047 0.327 0.039 RESID 116 (C): 4.350 -0.231 0.599 0.676 -0.018 0.297 RESID 117 (D): -2.546 0.161 0.822 -0.362 0.122 0.281 RESID 118 (T): 0.190 0.127 -0.203 -0.349 0.072 -0.450 RESID 119 (D): -1.267 0.021 0.443 -0.337 0.375 0.006 RESID 120 (A): 3.220 -0.102 0.846 0.194 -0.397 -0.270 RESID 121 (N): -1.011 -0.093 -0.767 0.065 -0.753 0.165 RESID 122 (V): -1.540 -0.070 -0.311 -0.361 0.246 -0.039 RESID 123 (G): 3.549 ----- 0.019 -0.191 ----- 0.338 RESID 124 (S): -2.880 0.214 -0.324 0.138 0.224 0.075 RESID 125 (D): -1.828 0.287 0.826 -0.601 -0.673 -0.316 RESID 126 (V): 5.144 0.047 -0.390 2.343 0.599 0.180 RESID 127 (E): 0.105 -0.149 ----- -0.232 -0.142 0.317 RESID 128 (H): ----- -0.286 0.005 2.674 0.712 ----- RESID 129 (Y): -0.071 -0.421 1.741 1.079 0.429 0.141 RESID 130 (L): -1.301 0.027 0.308 1.022 0.340 0.457 RESID 131 (T): 4.336 -0.261 0.951 1.841 -0.343 0.048 RESID 132 (R): 2.620 -0.160 1.991 2.109 0.013 0.060 RESID 133 (W): 1.443 -0.302 0.920 2.999 -1.502 0.872 RESID 134 (I): -3.110 0.065 -0.761 -2.818 -0.923 1.303 RESID 135 (S): 3.120 0.081 -1.019 2.810 0.349 -0.040 RESID 136 (L): -1.155 -0.107 1.195 0.128 0.382 -0.113 RESID 137 (Y): -1.160 -0.364 0.720 2.690 -0.177 0.180 RESID 138 (I): -3.430 1.469 -0.262 -0.965 0.065 0.678 RESID 139 (R): -0.442 0.021 -1.366 -1.196 0.075 -0.941 RESID 140 (I): -0.523 -0.120 -0.127 -0.736 0.905 -1.043 RESID 141 (F): -0.781 -0.318 -0.032 0.433 -1.093 -0.719 RESID 142 (D): -4.099 -0.146 -0.377 0.822 1.452 -0.581 RESID 143 (L): 0.735 -0.098 0.041 0.820 0.732 0.173 RESID 144 (N): -2.898 0.068 0.303 -1.219 -0.466 0.551 RESID 145 (F): -0.253 -0.066 -0.289 1.462 -0.105 -0.190 RESID 146 (V): 3.833 -0.199 ----- 0.486 2.054 -0.273 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 140 Average Difference: -0.405 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 149 Average Difference: -0.030 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 139 Average Difference: -0.183 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 146 Average Difference: -0.280 +/- 1.194 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 143 Average Difference: -0.211 +/- 1.125 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 140 Average Difference: -0.193 +/- 0.566 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 121.056 0.405 RESID 1 (M): HA 4.581 4.581 3.992 0.589 RESID 1 (M): C 175.184 175.184 174.889 0.295 RESID 1 (M): CA 55.447 55.447 56.733 -1.286 RESID 1 (M): CB 34.107 34.107 31.765 2.342 RESID 1 (M): H 8.431 8.431 8.794 -0.363 RESID 2 (L): N 123.575 123.575 118.911 4.664 RESID 2 (L): HA 4.470 4.470 4.603 -0.133 RESID 2 (L): C 176.479 176.479 176.422 0.057 RESID 2 (L): CA 54.544 54.544 54.823 -0.279 RESID 2 (L): CB 43.200 43.200 43.424 -0.224 RESID 2 (L): H 8.678 8.678 7.541 1.137 RESID 3 (T): N 119.326 119.326 117.697 1.629 RESID 3 (T): HA 4.398 4.398 4.580 -0.182 RESID 3 (T): C 173.920 173.920 175.770 -1.850 RESID 3 (T): CA 61.025 61.025 60.761 0.264 RESID 3 (T): CB 71.090 71.090 70.386 0.704 RESID 3 (T): H 8.541 8.541 8.337 0.204 RESID 4 (L): N 122.107 122.107 120.393 1.714 RESID 4 (L): HA 3.288 3.288 3.741 -0.453 RESID 4 (L): CA 59.092 59.092 58.559 0.533 RESID 4 (L): CB 38.806 38.806 38.563 0.243 RESID 4 (L): H 8.777 8.777 8.430 0.347 RESID 5 (P): HA 4.346 4.346 4.384 -0.038 RESID 5 (P): C 179.812 179.812 177.978 1.834 RESID 5 (P): CA 66.260 66.260 64.941 1.319 RESID 5 (P): CB 31.059 31.059 31.080 -0.021 RESID 6 (E): N 117.744 117.744 117.034 0.710 RESID 6 (E): HA 4.026 4.026 4.255 -0.229 RESID 6 (E): C 178.359 178.359 177.173 1.186 RESID 6 (E): CA 59.103 59.103 57.842 1.261 RESID 6 (E): CB 30.270 30.270 30.279 -0.009 RESID 6 (E): H 7.088 7.088 7.792 -0.704 RESID 7 (Y): N 120.825 120.825 117.536 3.289 RESID 7 (Y): HA 3.895 3.895 4.517 -0.622 RESID 7 (Y): C 176.641 176.641 176.847 -0.206 RESID 7 (Y): CA 61.519 61.519 58.764 2.756 RESID 7 (Y): CB 37.727 37.727 39.254 -1.526 RESID 7 (Y): H 8.310 8.310 7.661 0.649 RESID 8 (N): N 118.086 118.086 119.058 -0.972 RESID 8 (N): HA 4.318 4.318 4.240 0.078 RESID 8 (N): C 179.060 179.060 177.625 1.435 RESID 8 (N): CA 55.774 55.774 55.463 0.311 RESID 8 (N): CB 38.309 38.309 37.912 0.397 RESID 8 (N): H 8.791 8.791 8.231 0.560 RESID 9 (E): N 120.057 120.057 119.811 0.246 RESID 9 (E): HA 4.113 4.113 4.174 -0.061 RESID 9 (E): C 177.853 177.853 176.978 0.875 RESID 9 (E): CA 58.506 58.506 58.554 -0.048 RESID 9 (E): CB 29.641 29.641 29.247 0.394 RESID 9 (E): H 8.013 8.013 8.528 -0.515 RESID 10 (Q): N 116.468 116.468 116.851 -0.383 RESID 10 (Q): HA 4.450 4.450 4.523 -0.073 RESID 10 (Q): C 177.470 177.470 176.203 1.267 RESID 10 (Q): CA 56.997 56.997 54.951 2.046 RESID 10 (Q): CB 30.725 30.725 28.985 1.740 RESID 10 (Q): H 7.488 7.488 7.382 0.106 RESID 11 (I): N 124.393 124.393 122.540 1.853 RESID 11 (I): HA 3.828 3.828 3.754 0.074 RESID 11 (I): CA 63.506 63.506 65.527 -2.021 RESID 11 (I): CB 34.258 34.258 35.659 -1.401 RESID 11 (I): H 7.605 7.605 7.134 0.471 RESID 12 (P): HA 4.237 4.237 4.529 -0.292 RESID 12 (P): C 179.113 179.113 177.323 1.790 RESID 12 (P): CA 66.427 66.427 64.507 1.920 RESID 12 (P): CB 31.077 31.077 30.732 0.345 RESID 13 (N): N 115.499 115.499 118.496 -2.997 RESID 13 (N): HA 4.592 4.592 4.683 -0.091 RESID 13 (N): C 178.208 178.208 177.118 1.090 RESID 13 (N): CA 55.791 55.791 54.880 0.911 RESID 13 (N): CB 38.044 38.044 38.429 -0.385 RESID 13 (N): H 7.793 7.793 7.894 -0.101 RESID 14 (V): N 121.205 121.205 121.774 -0.569 RESID 14 (V): HA 3.700 3.700 3.730 -0.030 RESID 14 (V): C 176.999 176.999 177.174 -0.175 RESID 14 (V): CA 66.544 66.544 67.292 -0.748 RESID 14 (V): CB 31.425 31.425 31.983 -0.558 RESID 14 (V): H 7.704 7.704 7.665 0.039 RESID 15 (R): N 121.067 121.067 119.456 1.611 RESID 15 (R): HA 3.714 3.714 4.093 -0.379 RESID 15 (R): C 178.150 178.150 178.363 -0.213 RESID 15 (R): CA 60.520 60.520 59.477 1.043 RESID 15 (R): CB 30.215 30.215 29.619 0.596 RESID 15 (R): H 8.855 8.855 7.681 1.174 RESID 16 (S): N 112.741 112.741 114.565 -1.824 RESID 16 (S): HA 4.245 4.245 4.331 -0.086 RESID 16 (S): C 177.177 177.177 176.061 1.116 RESID 16 (S): CA 61.756 61.756 60.862 0.894 RESID 16 (S): CB 62.785 62.785 63.042 -0.257 RESID 16 (S): H 7.987 7.987 8.097 -0.110 RESID 17 (L): N 122.703 122.703 119.446 3.257 RESID 17 (L): HA 4.257 4.257 4.431 -0.174 RESID 17 (L): C 179.350 179.350 178.706 0.644 RESID 17 (L): CA 58.484 58.484 57.458 1.026 RESID 17 (L): CB 42.475 42.475 41.359 1.116 RESID 17 (L): H 7.728 7.728 7.546 0.182 RESID 18 (L): N 116.536 116.536 120.640 -4.104 RESID 18 (L): HA 4.231 4.231 4.294 -0.063 RESID 18 (L): C 178.556 178.556 178.855 -0.299 RESID 18 (L): CA 57.275 57.275 57.609 -0.334 RESID 18 (L): CB 41.716 41.716 41.355 0.361 RESID 18 (L): H 8.367 8.367 8.840 -0.473 RESID 19 (T): N 111.172 111.172 111.019 0.153 RESID 19 (T): HA 4.072 4.072 4.208 -0.136 RESID 19 (T): C 175.433 175.433 175.699 -0.266 RESID 19 (T): CA 65.421 65.421 64.505 0.916 RESID 19 (T): CB 69.541 69.541 67.797 1.744 RESID 19 (T): H 7.926 7.926 7.989 -0.063 RESID 20 (K): N 117.696 117.696 119.230 -1.534 RESID 20 (K): HA 4.351 4.351 4.362 -0.011 RESID 20 (K): C 176.229 176.229 177.948 -1.719 RESID 20 (K): CA 56.514 56.514 56.177 0.337 RESID 20 (K): CB 32.349 32.349 32.481 -0.132 RESID 20 (K): H 7.350 7.350 7.674 -0.324 RESID 21 (W): N 123.258 123.258 123.864 -0.606 RESID 21 (W): HA 4.768 4.768 4.690 0.078 RESID 21 (W): C 177.333 177.333 176.934 0.399 RESID 21 (W): CA 54.466 54.466 57.930 -3.464 RESID 21 (W): CB 28.882 28.882 29.322 -0.440 RESID 21 (W): H 7.710 7.710 8.138 -0.428 RESID 22 (A): N 133.336 133.336 128.961 4.375 RESID 22 (A): HA 4.146 4.146 4.354 -0.208 RESID 22 (A): C 177.467 177.467 177.062 0.405 RESID 22 (A): CA 54.855 54.855 53.004 1.851 RESID 22 (A): CB 18.964 18.964 19.288 -0.324 RESID 22 (A): H 9.658 9.658 9.038 0.620 RESID 23 (K): N 111.352 111.352 117.375 -6.023 RESID 23 (K): HA 4.000 4.000 4.142 -0.142 RESID 23 (K): C 175.467 175.467 175.930 -0.463 RESID 23 (K): CA 56.522 56.522 56.749 -0.227 RESID 23 (K): CB 33.306 33.306 32.740 0.566 RESID 23 (K): H 5.756 5.756 7.830 -2.074 RESID 24 (V): N 119.937 119.937 118.645 1.292 RESID 24 (V): HA 3.378 3.378 3.533 -0.155 RESID 24 (V): C 175.634 175.634 175.359 0.275 RESID 24 (V): CA 64.463 64.463 63.917 0.546 RESID 24 (V): CB 32.021 32.021 31.637 0.384 RESID 24 (V): H 7.179 7.179 7.433 -0.254 RESID 25 (E): N 127.218 127.218 127.142 0.076 RESID 25 (E): HA 4.408 4.408 4.357 0.051 RESID 25 (E): C 176.448 176.448 176.271 0.177 RESID 25 (E): CA 56.976 56.976 56.701 0.275 RESID 25 (E): CB 31.406 31.406 31.694 -0.288 RESID 25 (E): H 9.017 9.017 8.800 0.217 RESID 26 (R): N 117.397 117.397 119.915 -2.518 RESID 26 (R): HA 4.527 4.527 4.597 -0.070 RESID 26 (R): C 173.508 173.508 174.298 -0.790 RESID 26 (R): CA 56.216 56.216 54.660 1.556 RESID 26 (R): CB 33.963 33.963 32.852 1.111 RESID 26 (R): H 7.521 7.521 7.615 -0.094 RESID 27 (I): N 123.297 123.297 124.684 -1.387 RESID 27 (I): HA 4.681 4.681 4.450 0.231 RESID 27 (I): C 173.872 173.872 174.366 -0.494 RESID 27 (I): CA 61.090 61.090 60.115 0.975 RESID 27 (I): CB 40.685 40.685 38.467 2.218 RESID 27 (I): H 8.662 8.662 8.466 0.196 RESID 28 (Q): N 125.810 125.810 126.921 -1.111 RESID 28 (Q): HA 4.752 4.752 4.673 0.079 RESID 28 (Q): C 174.329 174.329 174.039 0.290 RESID 28 (Q): CA 54.069 54.069 54.210 -0.141 RESID 28 (Q): CB 32.942 32.942 32.818 0.124 RESID 28 (Q): H 9.282 9.282 8.404 0.878 RESID 29 (D): N 125.001 125.001 122.655 2.346 RESID 29 (D): HA 4.886 4.886 5.019 -0.133 RESID 29 (D): C 175.522 175.522 174.971 0.551 RESID 29 (D): CA 55.456 55.456 52.263 3.193 RESID 29 (D): CB 41.323 41.323 42.165 -0.842 RESID 29 (D): H 8.666 8.666 8.419 0.247 RESID 30 (V): N 116.978 116.978 117.651 -0.673 RESID 30 (V): HA 4.644 4.644 4.570 0.074 RESID 30 (V): C 175.448 175.448 175.590 -0.142 RESID 30 (V): CA 59.178 59.178 59.909 -0.731 RESID 30 (V): CB 35.124 35.124 34.202 0.922 RESID 30 (V): H 7.784 7.784 7.634 0.150 RESID 31 (Q): N 121.763 121.763 120.814 0.949 RESID 31 (Q): HA 4.033 4.033 4.357 -0.324 RESID 31 (Q): C 176.620 176.620 175.054 1.566 RESID 31 (Q): CA 58.183 58.183 57.073 1.110 RESID 31 (Q): CB 28.042 28.042 28.565 -0.523 RESID 31 (Q): H 8.515 8.515 8.782 -0.267 RESID 32 (D): N 121.199 121.199 114.180 7.019 RESID 32 (D): HA 4.975 4.975 4.834 0.141 RESID 32 (D): C 176.998 176.998 175.555 1.443 RESID 32 (D): CA 55.528 55.528 53.326 2.202 RESID 32 (D): CB 40.659 40.659 41.475 -0.816 RESID 32 (D): H 9.134 9.134 8.096 1.038 RESID 33 (G): N 106.691 106.691 107.839 -1.148 RESID 33 (G): C 171.453 171.453 172.188 -0.735 RESID 33 (G): CA 47.365 47.365 45.773 1.592 RESID 33 (G): H 8.104 8.104 7.689 0.415 RESID 34 (L): N 119.801 119.801 121.261 -1.460 RESID 34 (L): HA 5.283 5.283 4.674 0.609 RESID 34 (L): C 174.568 174.568 173.726 0.842 RESID 34 (L): CA 53.568 53.568 55.365 -1.797 RESID 34 (L): CB 49.272 49.272 46.797 2.475 RESID 34 (L): H 8.491 8.491 7.930 0.561 RESID 35 (Q): N 121.349 121.349 122.340 -0.991 RESID 35 (Q): HA 5.217 5.217 5.382 -0.165 RESID 35 (Q): C 174.530 174.530 174.022 0.508 RESID 35 (Q): CA 54.764 54.764 54.294 0.470 RESID 35 (Q): CB 31.480 31.480 31.498 -0.018 RESID 35 (Q): H 8.992 8.992 8.916 0.076 RESID 36 (L): N 126.882 126.882 126.803 0.079 RESID 36 (L): HA 5.358 5.358 4.822 0.536 RESID 36 (L): C 174.519 174.519 175.911 -1.392 RESID 36 (L): CA 54.931 54.931 53.573 1.358 RESID 36 (L): CB 45.251 45.251 44.798 0.453 RESID 36 (L): H 9.826 9.826 8.444 1.382 RESID 37 (D): N 122.748 122.748 120.959 1.789 RESID 37 (D): HA 5.449 5.449 4.895 0.554 RESID 37 (D): C 175.197 175.197 174.936 0.261 RESID 37 (D): CA 53.379 53.379 53.864 -0.485 RESID 37 (D): CB 42.062 42.062 42.120 -0.058 RESID 37 (D): H 8.556 8.556 8.310 0.246 RESID 38 (V): N 124.835 124.835 123.270 1.565 RESID 38 (V): HA 4.141 4.141 3.812 0.329 RESID 38 (V): C 174.081 174.081 175.253 -1.172 RESID 38 (V): CA 60.442 60.442 61.044 -0.602 RESID 38 (V): CB 34.594 34.594 32.201 2.393 RESID 38 (V): H 9.495 9.495 8.227 1.268 RESID 39 (R): N 131.221 131.221 125.256 5.965 RESID 39 (R): HA 4.516 4.516 4.739 -0.223 RESID 39 (R): C 174.144 174.144 176.037 -1.893 RESID 39 (R): CA 53.504 53.504 53.622 -0.118 RESID 39 (R): CB 28.119 28.119 28.785 -0.666 RESID 39 (R): H 9.046 9.046 7.827 1.219 RESID 40 (L): N 129.501 129.501 122.875 6.626 RESID 40 (L): HA 4.026 4.026 3.941 0.085 RESID 40 (L): C 176.934 176.934 176.869 0.065 RESID 40 (L): CA 57.863 57.863 57.330 0.533 RESID 40 (L): CB 43.748 43.748 42.274 1.474 RESID 40 (L): H 7.786 7.786 8.259 -0.473 RESID 41 (K): N 112.553 112.553 114.547 -1.994 RESID 41 (K): HA 4.694 4.694 4.459 0.235 RESID 41 (K): CA 54.179 54.179 55.449 -1.270 RESID 41 (K): CB 36.003 36.003 34.930 1.073 RESID 41 (K): H 8.313 8.313 7.365 0.948 RESID 42 (T): HA 3.860 3.860 4.135 -0.275 RESID 42 (T): C 174.883 174.883 174.263 0.620 RESID 42 (T): CA 66.494 66.494 65.034 1.460 RESID 42 (T): CB 68.508 68.508 68.855 -0.347 RESID 43 (D): N 114.795 114.795 115.719 -0.924 RESID 43 (D): HA 4.829 4.829 4.827 0.002 RESID 43 (D): C 176.791 176.791 174.859 1.932 RESID 43 (D): CA 52.921 52.921 53.148 -0.227 RESID 43 (D): CB 42.070 42.070 41.038 1.032 RESID 43 (D): H 7.759 7.759 8.101 -0.342 RESID 44 (T): N 115.323 115.323 117.145 -1.822 RESID 44 (T): HA 5.303 5.303 4.869 0.434 RESID 44 (T): C 171.480 171.480 172.952 -1.472 RESID 44 (T): CA 62.732 62.732 61.861 0.870 RESID 44 (T): CB 72.378 72.378 72.564 -0.186 RESID 44 (T): H 7.551 7.551 8.203 -0.652 RESID 45 (L): N 130.323 130.323 127.280 3.043 RESID 45 (L): HA 4.954 4.954 5.115 -0.161 RESID 45 (L): C 174.048 174.048 174.044 0.004 RESID 45 (L): CA 53.357 53.357 53.374 -0.017 RESID 45 (L): CB 45.735 45.735 45.727 0.008 RESID 45 (L): H 9.590 9.590 8.622 0.968 RESID 46 (L): N 127.468 127.468 128.354 -0.886 RESID 46 (L): HA 5.150 5.150 4.946 0.204 RESID 46 (L): C 173.309 173.309 175.139 -1.830 RESID 46 (L): CA 53.587 53.587 53.411 0.176 RESID 46 (L): CB 45.122 45.122 42.834 2.288 RESID 46 (L): H 9.673 9.673 9.133 0.540 RESID 47 (E): N 131.371 131.371 128.204 3.167 RESID 47 (E): HA 5.222 5.222 4.495 0.727 RESID 47 (E): C 173.970 173.970 174.598 -0.628 RESID 47 (E): CA 54.673 54.673 55.937 -1.264 RESID 47 (E): CB 31.910 31.910 30.605 1.305 RESID 47 (E): H 9.400 9.400 8.343 1.057 RESID 48 (L): N 129.742 129.742 127.827 1.915 RESID 48 (L): HA 4.987 4.987 4.430 0.557 RESID 48 (L): C 174.115 174.115 174.877 -0.762 RESID 48 (L): CA 54.673 54.673 53.956 0.717 RESID 48 (L): CB 45.638 45.638 44.152 1.486 RESID 48 (L): H 9.433 9.433 7.801 1.632 RESID 49 (H): N 126.356 126.356 123.516 2.840 RESID 49 (H): HA 5.420 5.420 5.631 -0.211 RESID 49 (H): C 174.293 174.293 174.358 -0.065 RESID 49 (H): CA 55.626 55.626 53.609 2.017 RESID 49 (H): CB 33.850 33.850 32.707 1.143 RESID 49 (H): H 9.575 9.575 8.976 0.599 RESID 50 (I): N 123.679 123.679 124.454 -0.775 RESID 50 (I): HA 5.246 5.246 4.967 0.279 RESID 50 (I): C 175.021 175.021 174.284 0.737 RESID 50 (I): CA 60.592 60.592 59.229 1.363 RESID 50 (I): CB 40.771 40.771 40.940 -0.169 RESID 50 (I): H 8.991 8.991 8.622 0.369 RESID 51 (Y): N 126.281 126.281 125.586 0.695 RESID 51 (Y): HA 5.471 5.471 5.507 -0.036 RESID 51 (Y): C 171.145 171.145 173.309 -2.164 RESID 51 (Y): CA 55.612 55.612 55.695 -0.083 RESID 51 (Y): CB 41.121 41.121 40.813 0.308 RESID 51 (Y): H 9.189 9.189 7.974 1.215 RESID 52 (Y): N 120.025 120.025 122.870 -2.845 RESID 52 (Y): HA 3.807 3.807 3.830 -0.023 RESID 52 (Y): C 173.874 173.874 174.201 -0.327 RESID 52 (Y): CA 56.962 56.962 59.164 -2.202 RESID 52 (Y): CB 39.544 39.544 38.901 0.643 RESID 52 (Y): H 7.985 7.985 8.941 -0.956 RESID 53 (D): N 127.411 127.411 127.195 0.216 RESID 53 (D): HA 4.693 4.693 4.700 -0.007 RESID 53 (D): C 175.962 175.962 175.380 0.582 RESID 53 (D): CA 52.977 52.977 52.213 0.764 RESID 53 (D): CB 43.028 43.028 41.551 1.477 RESID 53 (D): H 7.449 7.449 7.971 -0.522 RESID 54 (H): N 124.486 124.486 124.602 -0.116 RESID 54 (H): HA 3.979 3.979 4.180 -0.201 RESID 54 (H): C 175.406 175.406 175.618 -0.212 RESID 54 (H): CA 58.617 58.617 57.248 1.369 RESID 54 (H): CB 31.417 31.417 29.716 1.701 RESID 54 (H): H 8.512 8.512 8.745 -0.233 RESID 55 (V): N 120.625 120.625 115.370 5.255 RESID 55 (V): HA 3.536 3.536 3.807 -0.271 RESID 55 (V): C 177.379 177.379 175.497 1.882 RESID 55 (V): CA 65.174 65.174 64.563 0.611 RESID 55 (V): CB 31.274 31.274 31.947 -0.673 RESID 55 (V): H 8.397 8.397 7.535 0.862 RESID 56 (Y): N 115.771 115.771 115.532 0.239 RESID 56 (Y): HA 4.266 4.266 4.668 -0.402 RESID 56 (Y): C 174.645 174.645 175.308 -0.663 RESID 56 (Y): CA 58.726 58.726 56.922 1.804 RESID 56 (Y): CB 39.566 39.566 39.859 -0.293 RESID 56 (Y): H 7.641 7.641 7.204 0.437 RESID 57 (H): N 116.177 116.177 114.231 1.946 RESID 57 (H): HA 3.747 3.747 3.986 -0.239 RESID 57 (H): C 172.860 172.860 173.176 -0.316 RESID 57 (H): CA 56.648 56.648 57.609 -0.961 RESID 57 (H): CB 25.302 25.302 28.035 -2.733 RESID 57 (H): H 7.764 7.764 8.135 -0.371 RESID 58 (V): N 104.729 104.729 113.296 -8.567 RESID 58 (V): HA 4.700 4.700 4.440 0.260 RESID 58 (V): CA 56.332 56.332 58.224 -1.892 RESID 58 (V): CB 34.213 34.213 32.519 1.694 RESID 58 (V): H 6.310 6.310 7.192 -0.882 RESID 59 (P): HA 4.345 4.345 4.142 0.203 RESID 59 (P): C 174.254 174.254 175.646 -1.392 RESID 59 (P): CA 61.590 61.590 61.894 -0.304 RESID 59 (P): CB 29.776 29.776 31.476 -1.700 RESID 60 (S): N 116.530 116.530 115.250 1.280 RESID 60 (S): HA 4.899 4.899 4.822 0.077 RESID 60 (S): CA 57.691 57.691 56.329 1.362 RESID 60 (S): CB 66.483 66.483 65.998 0.485 RESID 60 (S): H 8.854 8.854 7.996 0.858 RESID 61 (I): HA 5.704 5.704 4.620 1.084 RESID 61 (I): C 176.160 176.160 174.202 1.958 RESID 61 (I): CA 59.918 59.918 61.256 -1.338 RESID 61 (I): CB 42.789 42.789 42.325 0.465 RESID 62 (K): N 123.794 123.794 127.881 -4.087 RESID 62 (K): HA 5.694 5.694 5.078 0.616 RESID 62 (K): C 174.598 174.598 174.304 0.294 RESID 62 (K): CA 54.508 54.508 54.542 -0.035 RESID 62 (K): CB 35.703 35.703 36.143 -0.440 RESID 62 (K): H 9.011 9.011 8.826 0.185 RESID 63 (F): N 116.267 116.267 120.596 -4.329 RESID 63 (F): HA 6.313 6.313 5.476 0.837 RESID 63 (F): C 173.139 173.139 173.782 -0.643 RESID 63 (F): CA 56.593 56.593 55.643 0.950 RESID 63 (F): CB 42.941 42.941 42.732 0.209 RESID 63 (F): H 9.776 9.776 7.560 2.216 RESID 64 (R): N 116.428 116.428 119.855 -3.427 RESID 64 (R): HA 4.781 4.781 4.736 0.045 RESID 64 (R): C 173.867 173.867 174.981 -1.114 RESID 64 (R): CA 55.757 55.757 54.615 1.142 RESID 64 (R): CB 35.068 35.068 32.582 2.486 RESID 64 (R): H 9.257 9.257 8.280 0.977 RESID 65 (L): N 121.826 121.826 124.255 -2.429 RESID 65 (L): HA 5.449 5.449 4.367 1.082 RESID 65 (L): C 174.002 174.002 176.691 -2.689 RESID 65 (L): CA 53.826 53.826 55.630 -1.804 RESID 65 (L): CB 46.672 46.672 42.818 3.854 RESID 65 (L): H 9.041 9.041 8.802 0.239 RESID 66 (W): N 120.671 120.671 121.719 -1.048 RESID 66 (W): HA 5.323 5.323 5.171 0.152 RESID 66 (W): C 175.763 175.763 175.440 0.323 RESID 66 (W): CA 55.082 55.082 56.748 -1.666 RESID 66 (W): CB 33.171 33.171 33.660 -0.489 RESID 66 (W): H 9.366 9.366 8.374 0.992 RESID 67 (S): N 117.273 117.273 117.792 -0.519 RESID 67 (S): HA 5.297 5.297 5.114 0.183 RESID 67 (S): C 174.327 174.327 174.383 -0.056 RESID 67 (S): CA 56.883 56.883 56.422 0.461 RESID 67 (S): CB 65.230 65.230 63.651 1.579 RESID 67 (S): H 9.750 9.750 9.292 0.458 RESID 68 (L): N 126.002 126.002 128.987 -2.985 RESID 68 (L): HA 4.758 4.758 4.463 0.295 RESID 68 (L): C 176.022 176.022 176.045 -0.023 RESID 68 (L): CA 54.379 54.379 55.793 -1.414 RESID 68 (L): CB 43.371 43.371 42.439 0.932 RESID 68 (L): H 8.119 8.119 8.043 0.076 RESID 69 (D): N 124.828 124.828 125.031 -0.203 RESID 69 (D): HA 4.781 4.781 4.862 -0.081 RESID 69 (D): C 176.396 176.396 175.797 0.599 RESID 69 (D): CA 54.383 54.383 53.716 0.667 RESID 69 (D): CB 41.992 41.992 42.999 -1.008 RESID 69 (D): H 8.572 8.572 8.386 0.186 RESID 70 (T): N 114.913 114.913 114.542 0.371 RESID 70 (T): HA 4.531 4.531 4.501 0.030 RESID 70 (T): C 174.451 174.451 174.722 -0.271 RESID 70 (T): CA 61.742 61.742 61.299 0.443 RESID 70 (T): CB 69.950 69.950 68.707 1.243 RESID 70 (T): H 8.403 8.403 8.524 -0.121 RESID 71 (E): N 123.605 123.605 121.139 2.466 RESID 71 (E): HA 4.241 4.241 4.011 0.231 RESID 71 (E): C 176.451 176.451 177.656 -1.205 RESID 71 (E): CA 57.207 57.207 58.674 -1.467 RESID 71 (E): CB 30.410 30.410 29.659 0.751 RESID 71 (E): H 8.542 8.542 8.500 0.042 RESID 72 (E): N 119.641 119.641 116.563 3.078 RESID 72 (E): HA 4.111 4.111 4.424 -0.313 RESID 72 (E): C 175.577 175.577 175.813 -0.236 RESID 72 (E): CA 57.097 57.097 56.059 1.038 RESID 72 (E): CB 29.343 29.343 30.528 -1.185 RESID 72 (E): H 8.503 8.503 8.051 0.452 RESID 73 (D): N 117.882 117.882 119.206 -1.324 RESID 73 (D): HA 4.571 4.571 4.465 0.106 RESID 73 (D): C 176.077 176.077 175.388 0.689 RESID 73 (D): CA 54.494 54.494 54.691 -0.197 RESID 73 (D): CB 40.938 40.938 39.403 1.535 RESID 73 (D): H 8.228 8.228 8.272 -0.044 RESID 74 (I): N 120.809 120.809 113.581 7.228 RESID 74 (I): HA 4.209 4.209 4.333 -0.124 RESID 74 (I): C 175.939 175.939 175.679 0.260 RESID 74 (I): CA 61.326 61.326 60.745 0.581 RESID 74 (I): CB 38.669 38.669 38.267 0.402 RESID 74 (I): H 8.089 8.089 8.041 0.048 RESID 75 (S): N 119.402 119.402 115.219 4.183 RESID 75 (S): HA 4.652 4.652 4.264 0.388 RESID 75 (S): C 174.313 174.313 174.290 0.023 RESID 75 (S): CA 58.778 58.778 58.754 0.024 RESID 75 (S): CB 63.860 63.860 62.614 1.246 RESID 75 (S): H 8.449 8.449 8.061 0.388 RESID 76 (S): N 118.644 118.644 115.395 3.249 RESID 76 (S): HA 4.588 4.588 4.453 0.135 RESID 76 (S): C 173.094 173.094 173.054 0.040 RESID 76 (S): CA 57.772 57.772 58.215 -0.443 RESID 76 (S): CB 64.461 64.461 64.114 0.347 RESID 76 (S): H 8.280 8.280 7.743 0.537 RESID 77 (L): N 123.896 123.896 113.718 10.178 RESID 77 (L): HA 4.998 4.998 4.865 0.133 RESID 77 (L): C 177.081 177.081 175.042 2.039 RESID 77 (L): CA 55.008 55.008 54.710 0.298 RESID 77 (L): CB 44.021 44.021 44.570 -0.549 RESID 77 (L): H 7.981 7.981 8.172 -0.191 RESID 78 (R): N 123.195 123.195 120.202 2.993 RESID 78 (R): HA 4.959 4.959 4.863 0.096 RESID 78 (R): C 174.994 174.994 174.632 0.362 RESID 78 (R): CA 54.664 54.664 55.224 -0.560 RESID 78 (R): CB 33.280 33.280 33.485 -0.205 RESID 78 (R): H 9.013 9.013 8.548 0.465 RESID 79 (L): N 128.388 128.388 125.912 2.476 RESID 79 (L): HA 3.778 3.778 3.861 -0.083 RESID 79 (L): C 177.216 177.216 175.539 1.677 RESID 79 (L): CA 56.049 56.049 55.337 0.712 RESID 79 (L): CB 42.285 42.285 41.621 0.664 RESID 79 (L): H 8.807 8.807 8.641 0.166 RESID 80 (L): N 127.521 127.521 127.398 0.123 RESID 80 (L): HA 4.563 4.563 4.570 -0.007 RESID 80 (L): C 176.354 176.354 176.386 -0.032 RESID 80 (L): CA 54.161 54.161 54.504 -0.343 RESID 80 (L): CB 43.410 43.410 43.454 -0.044 RESID 80 (L): H 8.478 8.478 8.288 0.190 RESID 81 (T): N 121.108 121.108 118.688 2.420 RESID 81 (T): HA 4.391 4.391 4.650 -0.259 RESID 81 (T): C 173.678 173.678 174.070 -0.392 RESID 81 (T): CA 61.112 61.112 61.894 -0.782 RESID 81 (T): CB 68.941 68.941 68.635 0.306 RESID 81 (T): H 8.735 8.735 8.398 0.337 RESID 82 (L): N 125.276 125.276 123.582 1.694 RESID 82 (L): HA 4.771 4.771 4.953 -0.182 RESID 82 (L): C 177.192 177.192 176.233 0.959 RESID 82 (L): CA 53.414 53.414 52.414 1.000 RESID 82 (L): CB 44.525 44.525 43.364 1.161 RESID 82 (L): H 7.985 7.985 7.746 0.239 RESID 83 (S): N 118.590 118.590 115.473 3.117 RESID 83 (S): HA 4.591 4.591 4.375 0.216 RESID 83 (S): C 174.317 174.317 175.222 -0.905 RESID 83 (S): CA 57.202 57.202 58.749 -1.547 RESID 83 (S): CB 65.345 65.345 63.916 1.429 RESID 83 (S): H 9.214 9.214 8.291 0.923 RESID 84 (D): N 121.149 121.149 120.875 0.274 RESID 84 (D): HA 4.343 4.343 4.652 -0.309 RESID 84 (D): C 178.027 178.027 178.233 -0.206 RESID 84 (D): CA 58.791 58.791 56.719 2.072 RESID 84 (D): CB 41.986 41.986 40.470 1.516 RESID 84 (D): H 9.014 9.014 8.928 0.086 RESID 85 (S): N 111.874 111.874 115.105 -3.231 RESID 85 (S): HA 4.110 4.110 4.324 -0.214 RESID 85 (S): C 177.696 177.696 175.863 1.833 RESID 85 (S): CA 61.560 61.560 61.121 0.439 RESID 85 (S): CB 62.355 62.355 62.874 -0.519 RESID 85 (S): H 8.467 8.467 8.268 0.199 RESID 86 (E): N 122.948 122.948 119.355 3.593 RESID 86 (E): HA 4.077 4.077 4.199 -0.122 RESID 86 (E): C 180.335 180.335 178.966 1.369 RESID 86 (E): CA 59.036 59.036 58.515 0.521 RESID 86 (E): CB 30.819 30.819 29.534 1.285 RESID 86 (E): H 7.660 7.660 8.351 -0.691 RESID 87 (L): N 122.341 122.341 122.388 -0.047 RESID 87 (L): HA 3.883 3.883 3.983 -0.100 RESID 87 (L): C 178.818 178.818 178.507 0.311 RESID 87 (L): CA 58.074 58.074 57.926 0.148 RESID 87 (L): CB 42.371 42.371 41.895 0.476 RESID 87 (L): H 8.878 8.878 7.916 0.962 RESID 88 (R): N 115.874 115.874 118.307 -2.433 RESID 88 (R): HA 4.126 4.126 3.913 0.213 RESID 88 (R): C 176.552 176.552 177.803 -1.251 RESID 88 (R): CA 58.720 58.720 58.359 0.361 RESID 88 (R): CB 29.785 29.785 29.313 0.472 RESID 88 (R): H 7.956 7.956 8.502 -0.546 RESID 89 (S): N 112.295 112.295 114.081 -1.786 RESID 89 (S): HA 4.565 4.565 4.308 0.257 RESID 89 (S): C 174.817 174.817 175.531 -0.714 RESID 89 (S): CA 60.043 60.043 60.913 -0.869 RESID 89 (S): CB 63.858 63.858 63.329 0.529 RESID 89 (S): H 7.481 7.481 7.845 -0.364 RESID 90 (I): N 116.577 116.577 113.480 3.097 RESID 90 (I): HA 4.438 4.438 4.335 0.103 RESID 90 (I): C 174.636 174.636 175.202 -0.566 RESID 90 (I): CA 62.262 62.262 61.608 0.654 RESID 90 (I): CB 40.609 40.609 38.748 1.861 RESID 90 (I): H 7.372 7.372 7.870 -0.498 RESID 91 (L): N 119.723 119.723 118.517 1.206 RESID 91 (L): HA 4.641 4.641 4.477 0.164 RESID 91 (L): C 175.178 175.178 176.141 -0.963 RESID 91 (L): CA 52.813 52.813 53.821 -1.008 RESID 91 (L): CB 43.673 43.673 43.003 0.670 RESID 91 (L): H 7.900 7.900 7.563 0.337 RESID 92 (N): N 119.687 119.687 118.087 1.600 RESID 92 (N): HA 4.983 4.983 4.840 0.143 RESID 92 (N): C 174.978 174.978 174.396 0.582 RESID 92 (N): CA 51.371 51.371 52.261 -0.890 RESID 92 (N): CB 37.731 37.731 39.902 -2.171 RESID 92 (N): H 8.916 8.916 8.337 0.579 RESID 93 (L): N 121.052 121.052 124.754 -3.702 RESID 93 (L): HA 3.946 3.946 4.340 -0.394 RESID 93 (L): C 177.367 177.367 178.799 -1.432 RESID 93 (L): CA 57.051 57.051 56.752 0.299 RESID 93 (L): CB 42.772 42.772 41.500 1.272 RESID 93 (L): H 8.172 8.172 8.725 -0.553 RESID 94 (G): N 105.340 105.340 108.918 -3.578 RESID 94 (G): C 176.133 176.133 175.454 0.679 RESID 94 (G): CA 47.349 47.349 46.976 0.373 RESID 94 (G): H 8.281 8.281 8.344 -0.063 RESID 95 (T): N 117.040 117.040 117.142 -0.102 RESID 95 (T): HA 4.242 4.242 4.604 -0.362 RESID 95 (T): C 175.349 175.349 173.948 1.401 RESID 95 (T): CA 61.859 61.859 60.877 0.983 RESID 95 (T): CB 68.399 68.399 69.551 -1.152 RESID 95 (T): H 8.419 8.419 8.087 0.332 RESID 96 (F): N 122.590 122.590 121.478 1.112 RESID 96 (F): HA 4.722 4.722 4.634 0.088 RESID 96 (F): C 174.704 174.704 175.070 -0.366 RESID 96 (F): CA 58.599 58.599 57.677 0.922 RESID 96 (F): CB 39.149 39.149 41.450 -2.301 RESID 96 (F): H 8.517 8.517 8.111 0.406 RESID 97 (S): N 114.201 114.201 113.836 0.365 RESID 97 (S): HA 4.859 4.859 4.724 0.135 RESID 97 (S): C 173.002 173.002 172.413 0.589 RESID 97 (S): CA 57.346 57.346 57.492 -0.146 RESID 97 (S): CB 65.739 65.739 65.001 0.738 RESID 97 (S): H 9.129 9.129 8.499 0.630 RESID 98 (V): N 120.191 120.191 119.684 0.507 RESID 98 (V): HA 5.519 5.519 4.614 0.905 RESID 98 (V): C 175.574 175.574 174.235 1.339 RESID 98 (V): CA 59.390 59.390 60.059 -0.670 RESID 98 (V): CB 35.426 35.426 35.132 0.294 RESID 98 (V): H 8.655 8.655 8.726 -0.071 RESID 99 (T): N 120.623 120.623 119.982 0.641 RESID 99 (T): HA 4.729 4.729 4.710 0.019 RESID 99 (T): C 172.605 172.605 172.593 0.012 RESID 99 (T): CA 61.114 61.114 61.736 -0.622 RESID 99 (T): CB 71.850 71.850 70.278 1.572 RESID 99 (T): H 8.997 8.997 8.646 0.351 RESID 100 (L): N 127.613 127.613 129.451 -1.838 RESID 100 (L): HA 4.949 4.949 5.066 -0.117 RESID 100 (L): C 176.666 176.666 175.740 0.926 RESID 100 (L): CA 54.689 54.689 53.692 0.997 RESID 100 (L): CB 43.166 43.166 42.979 0.187 RESID 100 (L): H 8.766 8.766 8.530 0.236 RESID 101 (S): N 119.771 119.771 121.877 -2.106 RESID 101 (S): HA 4.749 4.749 4.843 -0.094 RESID 101 (S): C 173.477 173.477 172.946 0.531 RESID 101 (S): CA 57.514 57.514 56.759 0.755 RESID 101 (S): CB 65.024 65.024 65.501 -0.477 RESID 101 (S): H 8.926 8.926 8.493 0.433 RESID 102 (T): N 117.853 117.853 121.590 -3.737 RESID 102 (T): HA 4.618 4.618 5.025 -0.407 RESID 102 (T): C 174.020 174.020 173.745 0.275 RESID 102 (T): CA 61.991 61.991 61.219 0.772 RESID 102 (T): CB 69.972 69.972 71.820 -1.848 RESID 102 (T): H 8.409 8.409 8.455 -0.046 RESID 103 (D): N 125.295 125.295 123.757 1.538 RESID 103 (D): HA 4.708 4.708 4.898 -0.190 RESID 103 (D): C 176.908 176.908 178.444 -1.536 RESID 103 (D): CA 53.559 53.559 52.892 0.667 RESID 103 (D): CB 42.245 42.245 42.722 -0.477 RESID 103 (D): H 8.598 8.598 8.326 0.272 RESID 104 (M): N 122.470 122.470 121.168 1.302 RESID 104 (M): HA 4.270 4.270 4.287 -0.017 RESID 104 (M): C 177.354 177.354 176.310 1.044 RESID 104 (M): CA 57.300 57.300 57.983 -0.683 RESID 104 (M): CB 32.108 32.108 32.279 -0.171 RESID 104 (M): H 8.719 8.719 8.642 0.077 RESID 105 (E): N 118.752 118.752 117.669 1.083 RESID 105 (E): HA 4.236 4.236 4.295 -0.059 RESID 105 (E): C 177.172 177.172 176.329 0.843 RESID 105 (E): CA 57.729 57.729 56.252 1.477 RESID 105 (E): CB 29.776 29.776 29.380 0.396 RESID 105 (E): H 8.306 8.306 7.776 0.530 RESID 106 (M): N 116.736 116.736 115.452 1.284 RESID 106 (M): HA 4.329 4.329 4.111 0.218 RESID 106 (M): C 176.319 176.319 175.332 0.987 RESID 106 (M): CA 55.514 55.514 56.587 -1.073 RESID 106 (M): CB 31.566 31.566 31.568 -0.002 RESID 106 (M): H 8.206 8.206 7.965 0.241 RESID 107 (K): N 117.661 117.661 116.762 0.899 RESID 107 (K): HA 4.086 4.086 4.300 -0.214 RESID 107 (K): C 176.049 176.049 175.698 0.351 RESID 107 (K): CA 57.100 57.100 57.297 -0.197 RESID 107 (K): CB 30.890 30.890 33.079 -2.189 RESID 107 (K): H 8.382 8.382 8.031 0.351 RESID 108 (S): N 113.019 113.019 116.734 -3.715 RESID 108 (S): HA 4.566 4.566 4.566 -0.000 RESID 108 (S): C 172.969 172.969 172.337 0.632 RESID 108 (S): CA 56.997 56.997 57.392 -0.395 RESID 108 (S): CB 65.035 65.035 64.665 0.370 RESID 108 (S): H 7.892 7.892 7.772 0.120 RESID 109 (V): N 121.915 121.915 121.880 0.035 RESID 109 (V): HA 4.402 4.402 4.922 -0.520 RESID 109 (V): C 174.706 174.706 173.970 0.736 RESID 109 (V): CA 61.974 61.974 60.356 1.618 RESID 109 (V): CB 33.080 33.080 35.927 -2.847 RESID 109 (V): H 7.878 7.878 7.896 -0.018 RESID 110 (Y): N 122.247 122.247 117.753 4.494 RESID 110 (Y): HA 4.336 4.336 4.689 -0.353 RESID 110 (Y): C 173.915 173.915 173.627 0.288 RESID 110 (Y): CA 57.263 57.263 55.641 1.622 RESID 110 (Y): CB 43.222 43.222 40.709 2.514 RESID 110 (Y): H 8.317 8.317 8.223 0.094 RESID 111 (Y): N 117.096 117.096 118.069 -0.973 RESID 111 (Y): HA 4.869 4.869 4.615 0.254 RESID 111 (Y): C 175.418 175.418 174.401 1.017 RESID 111 (Y): CA 57.183 57.183 56.554 0.629 RESID 111 (Y): CB 38.681 38.681 37.460 1.221 RESID 111 (Y): H 8.690 8.690 8.579 0.110 RESID 112 (Y): N 120.208 120.208 121.447 -1.239 RESID 112 (Y): HA 4.939 4.939 4.903 0.036 RESID 112 (Y): C 176.674 176.674 177.261 -0.587 RESID 112 (Y): CA 57.567 57.567 58.611 -1.044 RESID 112 (Y): CB 39.924 39.924 37.048 2.876 RESID 112 (Y): H 9.374 9.374 8.977 0.397 RESID 113 (I): N 121.490 121.490 125.757 -4.267 RESID 113 (I): HA 4.821 4.821 4.013 0.808 RESID 113 (I): C 176.329 176.329 176.419 -0.090 RESID 113 (I): CA 60.039 60.039 63.099 -3.060 RESID 113 (I): CB 36.965 36.965 38.386 -1.421 RESID 113 (I): H 8.076 8.076 9.093 -1.017 RESID 114 (N): N 129.212 129.212 125.632 3.580 RESID 114 (N): HA 4.701 4.701 4.630 0.071 RESID 114 (N): C 175.914 175.914 174.469 1.445 RESID 114 (N): CA 55.022 55.022 54.497 0.525 RESID 114 (N): CB 38.549 38.549 38.758 -0.209 RESID 114 (N): H 8.959 8.959 8.409 0.550 RESID 115 (N): N 121.613 121.613 123.861 -2.248 RESID 115 (N): HA 4.869 4.869 5.249 -0.380 RESID 115 (N): C 178.040 178.040 175.006 3.034 RESID 115 (N): CA 52.780 52.780 52.569 0.211 RESID 115 (N): CB 39.096 39.096 39.482 -0.386 RESID 115 (N): H 8.464 8.464 8.560 -0.096 RESID 116 (C): N 120.777 120.777 120.708 0.069 RESID 116 (C): HA 3.744 3.744 3.707 0.037 RESID 116 (C): C 174.635 174.635 174.052 0.583 RESID 116 (C): CA 60.087 60.087 58.919 1.168 RESID 116 (C): CB 27.456 27.456 28.273 -0.817 RESID 116 (C): H 8.256 8.256 8.308 -0.052 RESID 117 (D): N 119.926 119.926 121.515 -1.589 RESID 117 (D): HA 4.899 4.899 4.672 0.227 RESID 117 (D): C 176.225 176.225 176.089 0.136 RESID 117 (D): CA 53.410 53.410 53.144 0.266 RESID 117 (D): CB 40.174 40.174 38.379 1.795 RESID 117 (D): H 8.420 8.420 8.398 0.022 RESID 118 (T): N 116.185 116.185 116.377 -0.192 RESID 118 (T): HA 4.315 4.315 4.259 0.056 RESID 118 (T): C 175.349 175.349 175.793 -0.444 RESID 118 (T): CA 66.029 66.029 66.962 -0.933 RESID 118 (T): CB 69.654 69.654 69.198 0.456 RESID 118 (T): H 7.712 7.712 7.745 -0.033 RESID 119 (D): N 120.938 120.938 120.571 0.367 RESID 119 (D): HA 4.533 4.533 4.706 -0.173 RESID 119 (D): C 177.991 177.991 177.250 0.741 RESID 119 (D): CA 56.906 56.906 57.240 -0.334 RESID 119 (D): CB 40.937 40.937 40.189 0.748 RESID 119 (D): H 8.730 8.730 8.881 -0.151 RESID 120 (A): N 122.818 122.818 119.136 3.682 RESID 120 (A): HA 4.178 4.178 4.281 -0.103 RESID 120 (A): C 178.787 178.787 178.360 0.427 RESID 120 (A): CA 53.891 53.891 53.602 0.289 RESID 120 (A): CB 18.471 18.471 18.885 -0.414 RESID 120 (A): H 8.033 8.033 8.135 -0.102 RESID 121 (N): N 116.085 116.085 116.921 -0.836 RESID 121 (N): HA 4.634 4.634 4.601 0.033 RESID 121 (N): C 176.235 176.235 176.795 -0.560 RESID 121 (N): CA 54.496 54.496 55.458 -0.962 RESID 121 (N): CB 38.889 38.889 39.391 -0.502 RESID 121 (N): H 8.128 8.128 7.841 0.287 RESID 122 (V): N 117.803 117.803 118.181 -0.378 RESID 122 (V): HA 3.962 3.962 4.154 -0.192 RESID 122 (V): C 176.973 176.973 175.886 1.087 RESID 122 (V): CA 63.916 63.916 63.042 0.874 RESID 122 (V): CB 32.895 32.895 33.197 -0.302 RESID 122 (V): H 8.262 8.262 8.171 0.091 RESID 123 (G): N 110.472 110.472 109.703 0.769 RESID 123 (G): C 174.107 174.107 174.417 -0.310 RESID 123 (G): CA 45.401 45.401 46.435 -1.034 RESID 123 (G): H 8.172 8.172 7.935 0.237 RESID 124 (S): N 113.065 113.065 116.508 -3.443 RESID 124 (S): HA 4.529 4.529 4.467 0.062 RESID 124 (S): C 174.664 174.664 174.235 0.429 RESID 124 (S): CA 58.981 58.981 59.041 -0.060 RESID 124 (S): CB 64.492 64.492 64.739 -0.247 RESID 124 (S): H 8.139 8.139 8.189 -0.050 RESID 125 (D): N 121.312 121.312 119.014 2.298 RESID 125 (D): HA 4.707 4.707 4.936 -0.229 RESID 125 (D): C 177.029 177.029 176.256 0.773 RESID 125 (D): CA 54.232 54.232 53.591 0.641 RESID 125 (D): CB 40.878 40.878 42.653 -1.775 RESID 125 (D): H 8.146 8.146 8.016 0.130 RESID 126 (V): N 123.444 123.444 119.320 4.124 RESID 126 (V): HA 3.826 3.826 3.807 0.019 RESID 126 (V): C 177.304 177.304 177.796 -0.492 RESID 126 (V): CA 65.899 65.899 65.650 0.250 RESID 126 (V): CB 32.222 32.222 32.061 0.161 RESID 126 (V): H 8.474 8.474 8.730 -0.256 RESID 127 (E): N 120.874 120.874 119.741 1.133 RESID 127 (E): HA 3.933 3.933 4.200 -0.267 RESID 127 (E): CA 58.660 58.660 59.391 -0.730 RESID 127 (E): CB 29.080 29.080 29.651 -0.570 RESID 127 (E): H 8.504 8.504 8.678 -0.174 RESID 128 (H): HA 4.749 4.749 4.949 -0.200 RESID 128 (H): C 174.898 174.898 174.404 0.494 RESID 128 (H): CA 56.448 56.448 54.349 2.099 RESID 128 (H): CB 29.045 29.045 29.608 -0.563 RESID 129 (Y): N 122.615 122.615 122.574 0.041 RESID 129 (Y): HA 4.000 4.000 4.386 -0.386 RESID 129 (Y): C 178.544 178.544 176.922 1.622 RESID 129 (Y): CA 62.108 62.108 61.749 0.359 RESID 129 (Y): CB 39.542 39.542 38.842 0.700 RESID 129 (Y): H 8.118 8.118 7.777 0.341 RESID 130 (L): N 116.037 116.037 117.648 -1.611 RESID 130 (L): HA 4.349 4.349 4.312 0.037 RESID 130 (L): C 179.368 179.368 179.287 0.081 RESID 130 (L): CA 58.816 58.816 58.023 0.793 RESID 130 (L): CB 41.369 41.369 40.639 0.730 RESID 130 (L): H 9.092 9.092 8.569 0.523 RESID 131 (T): N 113.629 113.629 112.611 1.018 RESID 131 (T): HA 4.007 4.007 4.275 -0.268 RESID 131 (T): C 177.255 177.255 176.447 0.808 RESID 131 (T): CA 66.505 66.505 65.841 0.664 RESID 131 (T): CB 68.052 68.052 69.053 -1.001 RESID 131 (T): H 8.129 8.129 8.089 0.040 RESID 132 (R): N 124.720 124.720 121.384 3.336 RESID 132 (R): HA 4.116 4.116 4.162 -0.046 RESID 132 (R): C 178.921 178.921 178.329 0.592 RESID 132 (R): CA 60.037 60.037 58.749 1.288 RESID 132 (R): CB 30.274 30.274 30.150 0.124 RESID 132 (R): H 8.187 8.187 7.845 0.342 RESID 133 (W): N 120.307 120.307 120.726 -0.419 RESID 133 (W): HA 4.227 4.227 4.561 -0.334 RESID 133 (W): C 177.823 177.823 177.499 0.324 RESID 133 (W): CA 62.470 62.470 60.423 2.046 RESID 133 (W): CB 28.755 28.755 30.129 -1.374 RESID 133 (W): H 9.167 9.167 8.269 0.898 RESID 134 (I): N 117.595 117.595 120.996 -3.401 RESID 134 (I): HA 3.583 3.583 3.200 0.383 RESID 134 (I): C 176.333 176.333 177.713 -1.380 RESID 134 (I): CA 60.708 60.708 63.970 -3.262 RESID 134 (I): CB 37.133 37.133 38.157 -1.024 RESID 134 (I): H 9.000 9.000 8.131 0.869 RESID 135 (S): N 116.548 116.548 113.950 2.598 RESID 135 (S): HA 3.931 3.931 4.192 -0.261 RESID 135 (S): C 174.339 174.339 176.261 -1.922 RESID 135 (S): CA 62.535 62.535 61.324 1.211 RESID 135 (S): CB 62.820 62.820 63.096 -0.276 RESID 135 (S): H 7.592 7.592 8.146 -0.554 RESID 136 (L): N 119.693 119.693 120.384 -0.691 RESID 136 (L): HA 4.197 4.197 4.209 -0.012 RESID 136 (L): C 178.376 178.376 177.161 1.215 RESID 136 (L): CA 57.116 57.116 56.962 0.154 RESID 136 (L): CB 42.988 42.988 42.564 0.424 RESID 136 (L): H 7.247 7.247 7.648 -0.401 RESID 137 (Y): N 116.295 116.295 115.631 0.664 RESID 137 (Y): HA 3.644 3.644 4.247 -0.603 RESID 137 (Y): C 178.142 178.142 177.409 0.733 RESID 137 (Y): CA 61.396 61.396 60.052 1.344 RESID 137 (Y): CB 37.907 37.907 38.672 -0.765 RESID 137 (Y): H 8.057 8.057 7.789 0.268 RESID 138 (I): N 117.755 117.755 121.437 -3.682 RESID 138 (I): HA 3.818 3.818 3.893 -0.075 RESID 138 (I): C 176.943 176.943 176.391 0.552 RESID 138 (I): CA 61.684 61.684 61.136 0.548 RESID 138 (I): CB 36.768 36.768 37.756 -0.988 RESID 138 (I): H 8.371 8.371 8.394 -0.023 RESID 139 (R): N 118.103 118.103 117.044 1.059 RESID 139 (R): HA 4.075 4.075 4.283 -0.208 RESID 139 (R): C 176.776 176.776 176.045 0.731 RESID 139 (R): CA 57.529 57.529 57.995 -0.466 RESID 139 (R): CB 29.841 29.841 29.795 0.046 RESID 139 (R): H 6.762 6.762 7.921 -1.159 RESID 140 (I): N 117.603 117.603 116.394 1.209 RESID 140 (I): HA 3.771 3.771 3.975 -0.204 RESID 140 (I): C 176.448 176.448 175.979 0.469 RESID 140 (I): CA 63.370 63.370 62.003 1.367 RESID 140 (I): CB 38.819 38.819 37.851 0.968 RESID 140 (I): H 7.056 7.056 6.952 0.104 RESID 141 (F): N 114.969 114.969 118.357 -3.388 RESID 141 (F): HA 4.394 4.394 4.522 -0.128 RESID 141 (F): C 175.503 175.503 175.130 0.373 RESID 141 (F): CA 58.126 58.126 58.872 -0.746 RESID 141 (F): CB 40.438 40.438 41.790 -1.352 RESID 141 (F): H 7.287 7.287 7.810 -0.523 RESID 142 (D): N 116.492 116.492 119.203 -2.711 RESID 142 (D): HA 4.745 4.745 4.848 -0.103 RESID 142 (D): C 175.131 175.131 175.895 -0.764 RESID 142 (D): CA 54.013 54.013 52.871 1.142 RESID 142 (D): CB 42.996 42.996 41.951 1.045 RESID 142 (D): H 7.697 7.697 8.277 -0.580 RESID 143 (L): N 126.435 126.435 122.564 3.871 RESID 143 (L): HA 4.186 4.186 4.253 -0.067 RESID 143 (L): C 177.297 177.297 176.926 0.371 RESID 143 (L): CA 56.940 56.940 56.411 0.529 RESID 143 (L): CB 42.609 42.609 41.974 0.635 RESID 143 (L): H 8.790 8.790 8.303 0.487 RESID 144 (N): N 114.711 114.711 116.126 -1.415 RESID 144 (N): HA 4.823 4.823 4.693 0.130 RESID 144 (N): C 174.879 174.879 174.648 0.231 RESID 144 (N): CA 53.151 53.151 53.256 -0.105 RESID 144 (N): CB 39.695 39.695 39.719 -0.024 RESID 144 (N): H 8.569 8.569 7.863 0.706 RESID 145 (F): N 121.472 121.472 123.274 -1.802 RESID 145 (F): HA 4.509 4.509 4.352 0.157 RESID 145 (F): C 173.397 173.397 174.397 -1.000 RESID 145 (F): CA 57.895 57.895 58.462 -0.567 RESID 145 (F): CB 38.987 38.987 39.048 -0.062 RESID 145 (F): H 7.214 7.214 7.316 -0.102 RESID 146 (V): N 128.813 128.813 125.151 3.662 RESID 146 (V): HA 4.072 4.072 4.305 -0.233 RESID 146 (V): CA 58.698 58.698 57.242 1.456 RESID 146 (V): CB 33.469 33.469 30.899 2.570 RESID 146 (V): H 7.666 7.666 7.654 0.012 N HA C CA CB H RESID 2 (L): 4.664 -0.133 0.057 -0.279 -0.224 1.137 RESID 3 (T): 1.629 -0.182 -1.850 0.264 0.704 0.204 RESID 4 (L): 1.714 -0.453 ----- 0.533 0.243 0.347 RESID 5 (P): ----- -0.038 1.834 1.319 -0.021 ----- RESID 6 (E): 0.710 -0.229 1.186 1.261 -0.009 -0.704 RESID 7 (Y): 3.289 -0.622 -0.206 2.756 -1.526 0.649 RESID 8 (N): -0.972 0.078 1.435 0.311 0.397 0.560 RESID 9 (E): 0.246 -0.061 0.875 -0.048 0.394 -0.515 RESID 10 (Q): -0.383 -0.073 1.267 2.046 1.740 0.106 RESID 11 (I): 1.853 0.074 ----- -2.021 -1.401 0.471 RESID 12 (P): ----- -0.292 1.790 1.920 0.345 ----- RESID 13 (N): -2.997 -0.091 1.090 0.911 -0.385 -0.101 RESID 14 (V): -0.569 -0.030 -0.175 -0.748 -0.558 0.039 RESID 15 (R): 1.611 -0.379 -0.213 1.043 0.596 1.174 RESID 16 (S): -1.824 -0.086 1.116 0.894 -0.257 -0.110 RESID 17 (L): 3.257 -0.174 0.644 1.026 1.116 0.182 RESID 18 (L): -4.104 -0.063 -0.299 -0.334 0.361 -0.473 RESID 19 (T): 0.153 -0.136 -0.266 0.916 1.744 -0.063 RESID 20 (K): -1.534 -0.011 -1.719 0.337 -0.132 -0.324 RESID 21 (W): -0.606 0.078 0.399 -3.464 -0.440 -0.428 RESID 22 (A): 4.375 -0.208 0.405 1.851 -0.324 0.620 RESID 23 (K): -6.023 -0.142 -0.463 -0.227 0.566 -2.074 RESID 24 (V): 1.292 -0.155 0.275 0.546 0.384 -0.254 RESID 25 (E): 0.076 0.051 0.177 0.275 -0.288 0.217 RESID 26 (R): -2.518 -0.070 -0.790 1.556 1.111 -0.094 RESID 27 (I): -1.387 0.231 -0.494 0.975 2.218 0.196 RESID 28 (Q): -1.111 0.079 0.290 -0.141 0.124 0.878 RESID 29 (D): 2.346 -0.133 0.551 3.193 -0.842 0.247 RESID 30 (V): -0.673 0.074 -0.142 -0.731 0.922 0.150 RESID 31 (Q): 0.949 -0.324 1.566 1.110 -0.523 -0.267 RESID 32 (D): 7.019 0.141 1.443 2.202 -0.816 1.038 RESID 33 (G): -1.148 ----- -0.735 1.592 ----- 0.415 RESID 34 (L): -1.460 0.609 0.842 -1.797 2.475 0.561 RESID 35 (Q): -0.991 -0.165 0.508 0.470 -0.018 0.076 RESID 36 (L): 0.079 0.536 -1.392 1.358 0.453 1.382 RESID 37 (D): 1.789 0.554 0.261 -0.485 -0.058 0.246 RESID 38 (V): 1.565 0.329 -1.172 -0.602 2.393 1.268 RESID 39 (R): 5.965 -0.223 -1.893 -0.118 -0.666 1.219 RESID 40 (L): 6.626 0.085 0.065 0.533 1.474 -0.473 RESID 41 (K): -1.994 0.235 ----- -1.270 1.073 0.948 RESID 42 (T): ----- -0.275 0.620 1.460 -0.347 ----- RESID 43 (D): -0.924 0.002 1.932 -0.227 1.032 -0.342 RESID 44 (T): -1.822 0.434 -1.472 0.870 -0.186 -0.652 RESID 45 (L): 3.043 -0.161 0.004 -0.017 0.008 0.968 RESID 46 (L): -0.886 0.204 -1.830 0.176 2.288 0.540 RESID 47 (E): 3.167 0.727 -0.628 -1.264 1.305 1.057 RESID 48 (L): 1.915 0.557 -0.762 0.717 1.486 1.632 RESID 49 (H): 2.840 -0.211 -0.065 2.017 1.143 0.599 RESID 50 (I): -0.775 0.279 0.737 1.363 -0.169 0.369 RESID 51 (Y): 0.695 -0.036 -2.164 -0.083 0.308 1.215 RESID 52 (Y): -2.845 -0.023 -0.327 -2.202 0.643 -0.956 RESID 53 (D): 0.216 -0.007 0.582 0.764 1.477 -0.522 RESID 54 (H): -0.116 -0.201 -0.212 1.369 1.701 -0.233 RESID 55 (V): 5.255 -0.271 1.882 0.611 -0.673 0.862 RESID 56 (Y): 0.239 -0.402 -0.663 1.804 -0.293 0.437 RESID 57 (H): 1.946 -0.239 -0.316 -0.961 -2.733 -0.371 RESID 58 (V): -8.567 0.260 ----- -1.892 1.694 -0.882 RESID 59 (P): ----- 0.203 -1.392 -0.304 -1.700 ----- RESID 60 (S): 1.280 0.077 ----- 1.362 0.485 0.858 RESID 61 (I): ----- 1.084 1.958 -1.338 0.465 ----- RESID 62 (K): -4.087 0.616 0.294 -0.035 -0.440 0.185 RESID 63 (F): -4.329 0.837 -0.643 0.950 0.209 2.216 RESID 64 (R): -3.427 0.045 -1.114 1.142 2.486 0.977 RESID 65 (L): -2.429 1.082 -2.689 -1.804 3.854 0.239 RESID 66 (W): -1.048 0.152 0.323 -1.666 -0.489 0.992 RESID 67 (S): -0.519 0.183 -0.056 0.461 1.579 0.458 RESID 68 (L): -2.985 0.295 -0.023 -1.414 0.932 0.076 RESID 69 (D): -0.203 -0.081 0.599 0.667 -1.008 0.186 RESID 70 (T): 0.371 0.030 -0.271 0.443 1.243 -0.121 RESID 71 (E): 2.466 0.231 -1.205 -1.467 0.751 0.042 RESID 72 (E): 3.078 -0.313 -0.236 1.038 -1.185 0.452 RESID 73 (D): -1.324 0.106 0.689 -0.197 1.535 -0.044 RESID 74 (I): 7.228 -0.124 0.260 0.581 0.402 0.048 RESID 75 (S): 4.183 0.388 0.023 0.024 1.246 0.388 RESID 76 (S): 3.249 0.135 0.040 -0.443 0.347 0.537 RESID 77 (L): 10.178 0.133 2.039 0.298 -0.549 -0.191 RESID 78 (R): 2.993 0.096 0.362 -0.560 -0.205 0.465 RESID 79 (L): 2.476 -0.083 1.677 0.712 0.664 0.166 RESID 80 (L): 0.123 -0.007 -0.032 -0.343 -0.044 0.190 RESID 81 (T): 2.420 -0.259 -0.392 -0.782 0.306 0.337 RESID 82 (L): 1.694 -0.182 0.959 1.000 1.161 0.239 RESID 83 (S): 3.117 0.216 -0.905 -1.547 1.429 0.923 RESID 84 (D): 0.274 -0.309 -0.206 2.072 1.516 0.086 RESID 85 (S): -3.231 -0.214 1.833 0.439 -0.519 0.199 RESID 86 (E): 3.593 -0.122 1.369 0.521 1.285 -0.691 RESID 87 (L): -0.047 -0.100 0.311 0.148 0.476 0.962 RESID 88 (R): -2.433 0.213 -1.251 0.361 0.472 -0.546 RESID 89 (S): -1.786 0.257 -0.714 -0.869 0.529 -0.364 RESID 90 (I): 3.097 0.103 -0.566 0.654 1.861 -0.498 RESID 91 (L): 1.206 0.164 -0.963 -1.008 0.670 0.337 RESID 92 (N): 1.600 0.143 0.582 -0.890 -2.171 0.579 RESID 93 (L): -3.702 -0.394 -1.432 0.299 1.272 -0.553 RESID 94 (G): -3.578 ----- 0.679 0.373 ----- -0.063 RESID 95 (T): -0.102 -0.362 1.401 0.983 -1.152 0.332 RESID 96 (F): 1.112 0.088 -0.366 0.922 -2.301 0.406 RESID 97 (S): 0.365 0.135 0.589 -0.146 0.738 0.630 RESID 98 (V): 0.507 0.905 1.339 -0.670 0.294 -0.071 RESID 99 (T): 0.641 0.019 0.012 -0.622 1.572 0.351 RESID 100 (L): -1.838 -0.117 0.926 0.997 0.187 0.236 RESID 101 (S): -2.106 -0.094 0.531 0.755 -0.477 0.433 RESID 102 (T): -3.737 -0.407 0.275 0.772 -1.848 -0.046 RESID 103 (D): 1.538 -0.190 -1.536 0.667 -0.477 0.272 RESID 104 (M): 1.302 -0.017 1.044 -0.683 -0.171 0.077 RESID 105 (E): 1.083 -0.059 0.843 1.477 0.396 0.530 RESID 106 (M): 1.284 0.218 0.987 -1.073 -0.002 0.241 RESID 107 (K): 0.899 -0.214 0.351 -0.197 -2.189 0.351 RESID 108 (S): -3.715 -0.000 0.632 -0.395 0.370 0.120 RESID 109 (V): 0.035 -0.520 0.736 1.618 -2.847 -0.018 RESID 110 (Y): 4.494 -0.353 0.288 1.622 2.514 0.094 RESID 111 (Y): -0.973 0.254 1.017 0.629 1.221 0.110 RESID 112 (Y): -1.239 0.036 -0.587 -1.044 2.876 0.397 RESID 113 (I): -4.267 0.808 -0.090 -3.060 -1.421 -1.017 RESID 114 (N): 3.580 0.071 1.445 0.525 -0.209 0.550 RESID 115 (N): -2.248 -0.380 3.034 0.211 -0.386 -0.096 RESID 116 (C): 0.069 0.037 0.583 1.168 -0.817 -0.052 RESID 117 (D): -1.589 0.227 0.136 0.266 1.795 0.022 RESID 118 (T): -0.192 0.056 -0.444 -0.933 0.456 -0.033 RESID 119 (D): 0.367 -0.173 0.741 -0.334 0.748 -0.151 RESID 120 (A): 3.682 -0.103 0.427 0.289 -0.414 -0.102 RESID 121 (N): -0.836 0.033 -0.560 -0.962 -0.502 0.287 RESID 122 (V): -0.378 -0.192 1.087 0.874 -0.302 0.091 RESID 123 (G): 0.769 ----- -0.310 -1.034 ----- 0.237 RESID 124 (S): -3.443 0.062 0.429 -0.060 -0.247 -0.050 RESID 125 (D): 2.298 -0.229 0.773 0.641 -1.775 0.130 RESID 126 (V): 4.124 0.019 -0.492 0.250 0.161 -0.256 RESID 127 (E): 1.133 -0.267 ----- -0.730 -0.570 -0.174 RESID 128 (H): ----- -0.200 0.494 2.099 -0.563 ----- RESID 129 (Y): 0.041 -0.386 1.622 0.359 0.700 0.341 RESID 130 (L): -1.611 0.037 0.081 0.793 0.730 0.523 RESID 131 (T): 1.018 -0.268 0.808 0.664 -1.001 0.040 RESID 132 (R): 3.336 -0.046 0.592 1.288 0.124 0.342 RESID 133 (W): -0.419 -0.334 0.324 2.046 -1.374 0.898 RESID 134 (I): -3.401 0.383 -1.380 -3.262 -1.024 0.869 RESID 135 (S): 2.598 -0.261 -1.922 1.211 -0.276 -0.554 RESID 136 (L): -0.691 -0.012 1.215 0.154 0.424 -0.401 RESID 137 (Y): 0.664 -0.603 0.733 1.344 -0.765 0.268 RESID 138 (I): -3.682 -0.075 0.552 0.548 -0.988 -0.023 RESID 139 (R): 1.059 -0.208 0.731 -0.466 0.046 -1.159 RESID 140 (I): 1.209 -0.204 0.469 1.367 0.968 0.104 RESID 141 (F): -3.388 -0.128 0.373 -0.746 -1.352 -0.523 RESID 142 (D): -2.711 -0.103 -0.764 1.142 1.045 -0.580 RESID 143 (L): 3.871 -0.067 0.371 0.529 0.635 0.487 RESID 144 (N): -1.415 0.130 0.231 -0.105 -0.024 0.706 RESID 145 (F): -1.802 0.157 -1.000 -0.567 -0.062 -0.102 RESID 146 (V): 3.662 -0.233 ----- 1.456 2.570 0.012 DATA CS_STAT_INFO N RMS: 2.787 ppm Count: 140 Average Difference: -0.323 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 149 Average Difference: -0.012 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 139 Average Difference: -0.162 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 146 Average Difference: -0.230 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 143 Average Difference: -0.261 +/- 1.160 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 140 Average Difference: -0.185 +/- 0.576 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 119.515 1.946 RESID 1 (M): HA 4.581 4.581 4.490 0.091 RESID 1 (M): C 175.184 175.184 176.306 -1.122 RESID 1 (M): CA 55.447 55.447 57.335 -1.888 RESID 1 (M): CB 34.107 34.107 33.071 1.036 RESID 1 (M): H 8.431 8.431 8.364 0.067 RESID 2 (L): N 123.575 123.575 124.139 -0.564 RESID 2 (L): HA 4.470 4.470 4.168 0.302 RESID 2 (L): C 176.479 176.479 176.658 -0.179 RESID 2 (L): CA 54.544 54.544 55.203 -0.659 RESID 2 (L): CB 43.200 43.200 41.060 2.139 RESID 2 (L): H 8.678 8.678 7.742 0.936 RESID 3 (T): N 119.326 119.326 118.425 0.901 RESID 3 (T): HA 4.398 4.398 4.556 -0.158 RESID 3 (T): C 173.920 173.920 176.066 -2.146 RESID 3 (T): CA 61.025 61.025 61.645 -0.620 RESID 3 (T): CB 71.090 71.090 69.986 1.104 RESID 3 (T): H 8.541 8.541 8.014 0.527 RESID 4 (L): N 122.107 122.107 120.280 1.827 RESID 4 (L): HA 3.288 3.288 3.385 -0.097 RESID 4 (L): CA 59.092 59.092 58.367 0.725 RESID 4 (L): CB 38.806 38.806 38.835 -0.029 RESID 4 (L): H 8.777 8.777 8.507 0.270 RESID 5 (P): HA 4.346 4.346 4.364 -0.018 RESID 5 (P): C 179.812 179.812 177.947 1.865 RESID 5 (P): CA 66.260 66.260 64.939 1.321 RESID 5 (P): CB 31.059 31.059 31.072 -0.013 RESID 6 (E): N 117.744 117.744 117.087 0.657 RESID 6 (E): HA 4.026 4.026 4.261 -0.235 RESID 6 (E): C 178.359 178.359 177.112 1.247 RESID 6 (E): CA 59.103 59.103 57.862 1.241 RESID 6 (E): CB 30.270 30.270 30.289 -0.019 RESID 6 (E): H 7.088 7.088 7.773 -0.685 RESID 7 (Y): N 120.825 120.825 117.550 3.275 RESID 7 (Y): HA 3.895 3.895 4.499 -0.604 RESID 7 (Y): C 176.641 176.641 176.857 -0.216 RESID 7 (Y): CA 61.519 61.519 59.887 1.632 RESID 7 (Y): CB 37.727 37.727 39.118 -1.391 RESID 7 (Y): H 8.310 8.310 7.721 0.589 RESID 8 (N): N 118.086 118.086 118.667 -0.581 RESID 8 (N): HA 4.318 4.318 4.090 0.228 RESID 8 (N): C 179.060 179.060 177.486 1.574 RESID 8 (N): CA 55.774 55.774 54.957 0.817 RESID 8 (N): CB 38.309 38.309 37.493 0.816 RESID 8 (N): H 8.791 8.791 8.097 0.694 RESID 9 (E): N 120.057 120.057 119.981 0.076 RESID 9 (E): HA 4.113 4.113 4.183 -0.070 RESID 9 (E): C 177.853 177.853 177.108 0.745 RESID 9 (E): CA 58.506 58.506 58.608 -0.102 RESID 9 (E): CB 29.641 29.641 29.380 0.261 RESID 9 (E): H 8.013 8.013 8.423 -0.410 RESID 10 (Q): N 116.468 116.468 117.061 -0.593 RESID 10 (Q): HA 4.450 4.450 4.622 -0.172 RESID 10 (Q): C 177.470 177.470 176.280 1.190 RESID 10 (Q): CA 56.997 56.997 55.005 1.992 RESID 10 (Q): CB 30.725 30.725 29.253 1.472 RESID 10 (Q): H 7.488 7.488 7.395 0.093 RESID 11 (I): N 124.393 124.393 122.846 1.547 RESID 11 (I): HA 3.828 3.828 3.776 0.052 RESID 11 (I): CA 63.506 63.506 66.053 -2.547 RESID 11 (I): CB 34.258 34.258 35.740 -1.482 RESID 11 (I): H 7.605 7.605 7.229 0.376 RESID 12 (P): HA 4.237 4.237 4.524 -0.287 RESID 12 (P): C 179.113 179.113 177.137 1.976 RESID 12 (P): CA 66.427 66.427 64.528 1.899 RESID 12 (P): CB 31.077 31.077 30.777 0.300 RESID 13 (N): N 115.499 115.499 117.743 -2.244 RESID 13 (N): HA 4.592 4.592 4.737 -0.145 RESID 13 (N): C 178.208 178.208 177.257 0.951 RESID 13 (N): CA 55.791 55.791 54.893 0.898 RESID 13 (N): CB 38.044 38.044 38.320 -0.276 RESID 13 (N): H 7.793 7.793 8.051 -0.258 RESID 14 (V): N 121.205 121.205 121.541 -0.336 RESID 14 (V): HA 3.700 3.700 3.823 -0.123 RESID 14 (V): C 176.999 176.999 177.597 -0.598 RESID 14 (V): CA 66.544 66.544 65.944 0.600 RESID 14 (V): CB 31.425 31.425 31.388 0.037 RESID 14 (V): H 7.704 7.704 8.050 -0.346 RESID 15 (R): N 121.067 121.067 118.785 2.282 RESID 15 (R): HA 3.714 3.714 4.110 -0.396 RESID 15 (R): C 178.150 178.150 178.256 -0.106 RESID 15 (R): CA 60.520 60.520 59.707 0.813 RESID 15 (R): CB 30.215 30.215 29.507 0.708 RESID 15 (R): H 8.855 8.855 7.772 1.083 RESID 16 (S): N 112.741 112.741 115.379 -2.638 RESID 16 (S): HA 4.245 4.245 4.282 -0.037 RESID 16 (S): C 177.177 177.177 176.146 1.031 RESID 16 (S): CA 61.756 61.756 61.029 0.728 RESID 16 (S): CB 62.785 62.785 62.994 -0.209 RESID 16 (S): H 7.987 7.987 7.721 0.266 RESID 17 (L): N 122.703 122.703 117.388 5.315 RESID 17 (L): HA 4.257 4.257 4.598 -0.341 RESID 17 (L): C 179.350 179.350 178.898 0.452 RESID 17 (L): CA 58.484 58.484 56.611 1.873 RESID 17 (L): CB 42.475 42.475 41.507 0.968 RESID 17 (L): H 7.728 7.728 7.569 0.159 RESID 18 (L): N 116.536 116.536 122.143 -5.607 RESID 18 (L): HA 4.231 4.231 4.409 -0.178 RESID 18 (L): C 178.556 178.556 178.918 -0.362 RESID 18 (L): CA 57.275 57.275 58.059 -0.784 RESID 18 (L): CB 41.716 41.716 41.012 0.704 RESID 18 (L): H 8.367 8.367 8.914 -0.547 RESID 19 (T): N 111.172 111.172 112.548 -1.376 RESID 19 (T): HA 4.072 4.072 3.958 0.114 RESID 19 (T): C 175.433 175.433 175.874 -0.441 RESID 19 (T): CA 65.421 65.421 65.423 -0.002 RESID 19 (T): CB 69.541 69.541 67.909 1.632 RESID 19 (T): H 7.926 7.926 7.829 0.097 RESID 20 (K): N 117.696 117.696 118.757 -1.061 RESID 20 (K): HA 4.351 4.351 3.986 0.365 RESID 20 (K): C 176.229 176.229 176.950 -0.721 RESID 20 (K): CA 56.514 56.514 56.725 -0.211 RESID 20 (K): CB 32.349 32.349 32.033 0.316 RESID 20 (K): H 7.350 7.350 8.018 -0.668 RESID 21 (W): N 123.258 123.258 121.668 1.590 RESID 21 (W): HA 4.768 4.768 3.885 0.883 RESID 21 (W): C 177.333 177.333 176.430 0.903 RESID 21 (W): CA 54.466 54.466 56.048 -1.582 RESID 21 (W): CB 28.882 28.882 28.166 0.716 RESID 21 (W): H 7.710 7.710 7.724 -0.014 RESID 22 (A): N 133.336 133.336 128.887 4.449 RESID 22 (A): HA 4.146 4.146 4.165 -0.020 RESID 22 (A): C 177.467 177.467 177.119 0.348 RESID 22 (A): CA 54.855 54.855 53.098 1.757 RESID 22 (A): CB 18.964 18.964 19.068 -0.104 RESID 22 (A): H 9.658 9.658 8.260 1.398 RESID 23 (K): N 111.352 111.352 116.760 -5.408 RESID 23 (K): HA 4.000 4.000 4.046 -0.046 RESID 23 (K): C 175.467 175.467 176.066 -0.599 RESID 23 (K): CA 56.522 56.522 57.083 -0.561 RESID 23 (K): CB 33.306 33.306 32.052 1.254 RESID 23 (K): H 5.756 5.756 7.996 -2.240 RESID 24 (V): N 119.937 119.937 118.971 0.966 RESID 24 (V): HA 3.378 3.378 3.617 -0.239 RESID 24 (V): C 175.634 175.634 175.535 0.099 RESID 24 (V): CA 64.463 64.463 64.123 0.340 RESID 24 (V): CB 32.021 32.021 31.991 0.030 RESID 24 (V): H 7.179 7.179 6.877 0.302 RESID 25 (E): N 127.218 127.218 127.351 -0.133 RESID 25 (E): HA 4.408 4.408 4.429 -0.021 RESID 25 (E): C 176.448 176.448 176.538 -0.090 RESID 25 (E): CA 56.976 56.976 56.254 0.722 RESID 25 (E): CB 31.406 31.406 31.910 -0.504 RESID 25 (E): H 9.017 9.017 8.757 0.260 RESID 26 (R): N 117.397 117.397 119.185 -1.788 RESID 26 (R): HA 4.527 4.527 4.624 -0.097 RESID 26 (R): C 173.508 173.508 174.336 -0.828 RESID 26 (R): CA 56.216 56.216 55.053 1.163 RESID 26 (R): CB 33.963 33.963 33.951 0.012 RESID 26 (R): H 7.521 7.521 7.637 -0.116 RESID 27 (I): N 123.297 123.297 122.131 1.166 RESID 27 (I): HA 4.681 4.681 4.332 0.349 RESID 27 (I): C 173.872 173.872 174.072 -0.200 RESID 27 (I): CA 61.090 61.090 60.571 0.519 RESID 27 (I): CB 40.685 40.685 38.801 1.884 RESID 27 (I): H 8.662 8.662 8.421 0.241 RESID 28 (Q): N 125.810 125.810 126.911 -1.101 RESID 28 (Q): HA 4.752 4.752 4.691 0.061 RESID 28 (Q): C 174.329 174.329 173.975 0.354 RESID 28 (Q): CA 54.069 54.069 54.140 -0.071 RESID 28 (Q): CB 32.942 32.942 33.062 -0.120 RESID 28 (Q): H 9.282 9.282 8.646 0.636 RESID 29 (D): N 125.001 125.001 122.295 2.706 RESID 29 (D): HA 4.886 4.886 4.826 0.060 RESID 29 (D): C 175.522 175.522 174.922 0.600 RESID 29 (D): CA 55.456 55.456 52.741 2.715 RESID 29 (D): CB 41.323 41.323 43.389 -2.066 RESID 29 (D): H 8.666 8.666 8.501 0.165 RESID 30 (V): N 116.978 116.978 116.094 0.884 RESID 30 (V): HA 4.644 4.644 4.591 0.053 RESID 30 (V): C 175.448 175.448 175.042 0.406 RESID 30 (V): CA 59.178 59.178 59.055 0.123 RESID 30 (V): CB 35.124 35.124 35.058 0.066 RESID 30 (V): H 7.784 7.784 7.669 0.115 RESID 31 (Q): N 121.763 121.763 124.820 -3.057 RESID 31 (Q): HA 4.033 4.033 4.176 -0.143 RESID 31 (Q): C 176.620 176.620 175.256 1.364 RESID 31 (Q): CA 58.183 58.183 57.533 0.650 RESID 31 (Q): CB 28.042 28.042 28.038 0.004 RESID 31 (Q): H 8.515 8.515 8.679 -0.164 RESID 32 (D): N 121.199 121.199 119.817 1.382 RESID 32 (D): HA 4.975 4.975 4.453 0.522 RESID 32 (D): C 176.998 176.998 174.893 2.105 RESID 32 (D): CA 55.528 55.528 54.522 1.006 RESID 32 (D): CB 40.659 40.659 39.566 1.093 RESID 32 (D): H 9.134 9.134 8.403 0.731 RESID 33 (G): N 106.691 106.691 102.935 3.756 RESID 33 (G): C 171.453 171.453 172.059 -0.606 RESID 33 (G): CA 47.365 47.365 45.688 1.677 RESID 33 (G): H 8.104 8.104 7.836 0.268 RESID 34 (L): N 119.801 119.801 119.865 -0.064 RESID 34 (L): HA 5.283 5.283 4.715 0.568 RESID 34 (L): C 174.568 174.568 173.942 0.626 RESID 34 (L): CA 53.568 53.568 55.513 -1.945 RESID 34 (L): CB 49.272 49.272 47.269 2.003 RESID 34 (L): H 8.491 8.491 8.039 0.452 RESID 35 (Q): N 121.349 121.349 121.619 -0.270 RESID 35 (Q): HA 5.217 5.217 5.548 -0.331 RESID 35 (Q): C 174.530 174.530 173.955 0.575 RESID 35 (Q): CA 54.764 54.764 54.437 0.327 RESID 35 (Q): CB 31.480 31.480 31.607 -0.127 RESID 35 (Q): H 8.992 8.992 8.854 0.138 RESID 36 (L): N 126.882 126.882 126.460 0.422 RESID 36 (L): HA 5.358 5.358 4.820 0.538 RESID 36 (L): C 174.519 174.519 175.675 -1.156 RESID 36 (L): CA 54.931 54.931 53.386 1.545 RESID 36 (L): CB 45.251 45.251 45.091 0.160 RESID 36 (L): H 9.826 9.826 8.469 1.357 RESID 37 (D): N 122.748 122.748 121.296 1.452 RESID 37 (D): HA 5.449 5.449 5.127 0.322 RESID 37 (D): C 175.197 175.197 175.307 -0.110 RESID 37 (D): CA 53.379 53.379 53.328 0.051 RESID 37 (D): CB 42.062 42.062 41.376 0.686 RESID 37 (D): H 8.556 8.556 8.168 0.388 RESID 38 (V): N 124.835 124.835 124.557 0.278 RESID 38 (V): HA 4.141 4.141 3.674 0.467 RESID 38 (V): C 174.081 174.081 174.565 -0.484 RESID 38 (V): CA 60.442 60.442 62.437 -1.995 RESID 38 (V): CB 34.594 34.594 31.581 3.013 RESID 38 (V): H 9.495 9.495 7.711 1.784 RESID 39 (R): N 131.221 131.221 128.586 2.635 RESID 39 (R): HA 4.516 4.516 4.378 0.138 RESID 39 (R): C 174.144 174.144 175.353 -1.209 RESID 39 (R): CA 53.504 53.504 54.888 -1.384 RESID 39 (R): CB 28.119 28.119 29.124 -1.005 RESID 39 (R): H 9.046 9.046 8.424 0.622 RESID 40 (L): N 129.501 129.501 125.852 3.649 RESID 40 (L): HA 4.026 4.026 4.160 -0.134 RESID 40 (L): C 176.934 176.934 177.093 -0.159 RESID 40 (L): CA 57.863 57.863 56.633 1.230 RESID 40 (L): CB 43.748 43.748 42.554 1.194 RESID 40 (L): H 7.786 7.786 8.166 -0.380 RESID 41 (K): N 112.553 112.553 115.470 -2.917 RESID 41 (K): HA 4.694 4.694 4.536 0.158 RESID 41 (K): CA 54.179 54.179 55.256 -1.077 RESID 41 (K): CB 36.003 36.003 35.257 0.746 RESID 41 (K): H 8.313 8.313 7.462 0.851 RESID 42 (T): HA 3.860 3.860 4.134 -0.274 RESID 42 (T): C 174.883 174.883 174.213 0.670 RESID 42 (T): CA 66.494 66.494 65.116 1.378 RESID 42 (T): CB 68.508 68.508 68.744 -0.236 RESID 43 (D): N 114.795 114.795 118.463 -3.668 RESID 43 (D): HA 4.829 4.829 4.974 -0.145 RESID 43 (D): C 176.791 176.791 174.634 2.157 RESID 43 (D): CA 52.921 52.921 53.635 -0.714 RESID 43 (D): CB 42.070 42.070 41.902 0.168 RESID 43 (D): H 7.759 7.759 8.017 -0.258 RESID 44 (T): N 115.323 115.323 116.493 -1.170 RESID 44 (T): HA 5.303 5.303 5.342 -0.039 RESID 44 (T): C 171.480 171.480 173.014 -1.534 RESID 44 (T): CA 62.732 62.732 61.440 1.292 RESID 44 (T): CB 72.378 72.378 72.082 0.296 RESID 44 (T): H 7.551 7.551 8.201 -0.650 RESID 45 (L): N 130.323 130.323 127.766 2.557 RESID 45 (L): HA 4.954 4.954 5.082 -0.128 RESID 45 (L): C 174.048 174.048 174.065 -0.017 RESID 45 (L): CA 53.357 53.357 53.665 -0.308 RESID 45 (L): CB 45.735 45.735 46.422 -0.687 RESID 45 (L): H 9.590 9.590 9.256 0.334 RESID 46 (L): N 127.468 127.468 127.542 -0.074 RESID 46 (L): HA 5.150 5.150 4.992 0.158 RESID 46 (L): C 173.309 173.309 175.478 -2.169 RESID 46 (L): CA 53.587 53.587 53.518 0.069 RESID 46 (L): CB 45.122 45.122 42.041 3.080 RESID 46 (L): H 9.673 9.673 9.065 0.608 RESID 47 (E): N 131.371 131.371 127.225 4.146 RESID 47 (E): HA 5.222 5.222 4.564 0.658 RESID 47 (E): C 173.970 173.970 174.626 -0.656 RESID 47 (E): CA 54.673 54.673 56.703 -2.030 RESID 47 (E): CB 31.910 31.910 29.808 2.102 RESID 47 (E): H 9.400 9.400 8.443 0.957 RESID 48 (L): N 129.742 129.742 126.916 2.826 RESID 48 (L): HA 4.987 4.987 4.364 0.624 RESID 48 (L): C 174.115 174.115 174.870 -0.755 RESID 48 (L): CA 54.673 54.673 54.017 0.656 RESID 48 (L): CB 45.638 45.638 43.139 2.499 RESID 48 (L): H 9.433 9.433 7.854 1.579 RESID 49 (H): N 126.356 126.356 124.203 2.153 RESID 49 (H): HA 5.420 5.420 5.665 -0.245 RESID 49 (H): C 174.293 174.293 174.661 -0.368 RESID 49 (H): CA 55.626 55.626 53.361 2.265 RESID 49 (H): CB 33.850 33.850 32.162 1.688 RESID 49 (H): H 9.575 9.575 8.495 1.080 RESID 50 (I): N 123.679 123.679 126.255 -2.576 RESID 50 (I): HA 5.246 5.246 4.880 0.366 RESID 50 (I): C 175.021 175.021 173.856 1.165 RESID 50 (I): CA 60.592 60.592 59.805 0.787 RESID 50 (I): CB 40.771 40.771 39.943 0.828 RESID 50 (I): H 8.991 8.991 8.415 0.576 RESID 51 (Y): N 126.281 126.281 125.295 0.986 RESID 51 (Y): HA 5.471 5.471 5.208 0.263 RESID 51 (Y): C 171.145 171.145 173.203 -2.058 RESID 51 (Y): CA 55.612 55.612 55.470 0.142 RESID 51 (Y): CB 41.121 41.121 41.236 -0.115 RESID 51 (Y): H 9.189 9.189 8.482 0.707 RESID 52 (Y): N 120.025 120.025 124.637 -4.612 RESID 52 (Y): HA 3.807 3.807 4.180 -0.373 RESID 52 (Y): C 173.874 173.874 174.061 -0.187 RESID 52 (Y): CA 56.962 56.962 58.093 -1.131 RESID 52 (Y): CB 39.544 39.544 39.639 -0.095 RESID 52 (Y): H 7.985 7.985 8.984 -0.999 RESID 53 (D): N 127.411 127.411 125.527 1.884 RESID 53 (D): HA 4.693 4.693 4.790 -0.097 RESID 53 (D): C 175.962 175.962 175.609 0.353 RESID 53 (D): CA 52.977 52.977 51.615 1.362 RESID 53 (D): CB 43.028 43.028 43.146 -0.118 RESID 53 (D): H 7.449 7.449 8.190 -0.741 RESID 54 (H): N 124.486 124.486 124.011 0.475 RESID 54 (H): HA 3.979 3.979 4.364 -0.385 RESID 54 (H): C 175.406 175.406 175.001 0.405 RESID 54 (H): CA 58.617 58.617 56.630 1.986 RESID 54 (H): CB 31.417 31.417 29.128 2.289 RESID 54 (H): H 8.512 8.512 8.655 -0.143 RESID 55 (V): N 120.625 120.625 119.254 1.371 RESID 55 (V): HA 3.536 3.536 3.674 -0.138 RESID 55 (V): C 177.379 177.379 176.322 1.057 RESID 55 (V): CA 65.174 65.174 65.604 -0.430 RESID 55 (V): CB 31.274 31.274 31.901 -0.627 RESID 55 (V): H 8.397 8.397 8.115 0.282 RESID 56 (Y): N 115.771 115.771 113.658 2.113 RESID 56 (Y): HA 4.266 4.266 4.687 -0.421 RESID 56 (Y): C 174.645 174.645 174.967 -0.322 RESID 56 (Y): CA 58.726 58.726 57.541 1.185 RESID 56 (Y): CB 39.566 39.566 40.146 -0.580 RESID 56 (Y): H 7.641 7.641 7.528 0.113 RESID 57 (H): N 116.177 116.177 116.069 0.108 RESID 57 (H): HA 3.747 3.747 4.307 -0.560 RESID 57 (H): C 172.860 172.860 173.950 -1.090 RESID 57 (H): CA 56.648 56.648 57.607 -0.959 RESID 57 (H): CB 25.302 25.302 26.972 -1.670 RESID 57 (H): H 7.764 7.764 7.679 0.085 RESID 58 (V): N 104.729 104.729 112.659 -7.930 RESID 58 (V): HA 4.700 4.700 4.569 0.131 RESID 58 (V): CA 56.332 56.332 58.566 -2.234 RESID 58 (V): CB 34.213 34.213 34.362 -0.149 RESID 58 (V): H 6.310 6.310 7.429 -1.119 RESID 59 (P): HA 4.345 4.345 3.893 0.452 RESID 59 (P): C 174.254 174.254 175.361 -1.107 RESID 59 (P): CA 61.590 61.590 61.880 -0.290 RESID 59 (P): CB 29.776 29.776 31.266 -1.490 RESID 60 (S): N 116.530 116.530 114.393 2.137 RESID 60 (S): HA 4.899 4.899 4.947 -0.048 RESID 60 (S): CA 57.691 57.691 56.220 1.471 RESID 60 (S): CB 66.483 66.483 64.382 2.101 RESID 60 (S): H 8.854 8.854 8.337 0.517 RESID 61 (I): HA 5.704 5.704 4.961 0.743 RESID 61 (I): C 176.160 176.160 174.196 1.964 RESID 61 (I): CA 59.918 59.918 60.697 -0.779 RESID 61 (I): CB 42.789 42.789 42.964 -0.174 RESID 62 (K): N 123.794 123.794 125.539 -1.745 RESID 62 (K): HA 5.694 5.694 4.869 0.825 RESID 62 (K): C 174.598 174.598 174.524 0.074 RESID 62 (K): CA 54.508 54.508 55.787 -1.279 RESID 62 (K): CB 35.703 35.703 35.097 0.606 RESID 62 (K): H 9.011 9.011 9.169 -0.158 RESID 63 (F): N 116.267 116.267 122.052 -5.785 RESID 63 (F): HA 6.313 6.313 5.095 1.218 RESID 63 (F): C 173.139 173.139 173.642 -0.503 RESID 63 (F): CA 56.593 56.593 55.403 1.190 RESID 63 (F): CB 42.941 42.941 42.825 0.116 RESID 63 (F): H 9.776 9.776 7.680 2.096 RESID 64 (R): N 116.428 116.428 118.609 -2.181 RESID 64 (R): HA 4.781 4.781 4.902 -0.121 RESID 64 (R): C 173.867 173.867 174.641 -0.774 RESID 64 (R): CA 55.757 55.757 54.835 0.922 RESID 64 (R): CB 35.068 35.068 33.686 1.382 RESID 64 (R): H 9.257 9.257 8.229 1.028 RESID 65 (L): N 121.826 121.826 124.287 -2.461 RESID 65 (L): HA 5.449 5.449 4.539 0.910 RESID 65 (L): C 174.002 174.002 176.686 -2.684 RESID 65 (L): CA 53.826 53.826 55.577 -1.751 RESID 65 (L): CB 46.672 46.672 42.734 3.938 RESID 65 (L): H 9.041 9.041 8.854 0.187 RESID 66 (W): N 120.671 120.671 123.563 -2.892 RESID 66 (W): HA 5.323 5.323 5.237 0.086 RESID 66 (W): C 175.763 175.763 175.402 0.361 RESID 66 (W): CA 55.082 55.082 56.284 -1.202 RESID 66 (W): CB 33.171 33.171 33.790 -0.619 RESID 66 (W): H 9.366 9.366 9.080 0.286 RESID 67 (S): N 117.273 117.273 117.035 0.238 RESID 67 (S): HA 5.297 5.297 5.255 0.042 RESID 67 (S): C 174.327 174.327 174.389 -0.062 RESID 67 (S): CA 56.883 56.883 56.689 0.194 RESID 67 (S): CB 65.230 65.230 64.600 0.631 RESID 67 (S): H 9.750 9.750 9.422 0.328 RESID 68 (L): N 126.002 126.002 129.242 -3.240 RESID 68 (L): HA 4.758 4.758 4.486 0.272 RESID 68 (L): C 176.022 176.022 176.234 -0.212 RESID 68 (L): CA 54.379 54.379 55.818 -1.439 RESID 68 (L): CB 43.371 43.371 42.712 0.659 RESID 68 (L): H 8.119 8.119 8.719 -0.600 RESID 69 (D): N 124.828 124.828 123.430 1.398 RESID 69 (D): HA 4.781 4.781 4.942 -0.161 RESID 69 (D): C 176.396 176.396 176.082 0.314 RESID 69 (D): CA 54.383 54.383 53.656 0.727 RESID 69 (D): CB 41.992 41.992 43.297 -1.305 RESID 69 (D): H 8.572 8.572 7.611 0.961 RESID 70 (T): N 114.913 114.913 115.956 -1.043 RESID 70 (T): HA 4.531 4.531 4.423 0.108 RESID 70 (T): C 174.451 174.451 175.078 -0.627 RESID 70 (T): CA 61.742 61.742 61.029 0.713 RESID 70 (T): CB 69.950 69.950 68.689 1.261 RESID 70 (T): H 8.403 8.403 8.579 -0.176 RESID 71 (E): N 123.605 123.605 121.014 2.591 RESID 71 (E): HA 4.241 4.241 4.066 0.175 RESID 71 (E): C 176.451 176.451 177.516 -1.065 RESID 71 (E): CA 57.207 57.207 58.698 -1.491 RESID 71 (E): CB 30.410 30.410 29.625 0.784 RESID 71 (E): H 8.542 8.542 8.621 -0.079 RESID 72 (E): N 119.641 119.641 117.197 2.444 RESID 72 (E): HA 4.111 4.111 4.375 -0.264 RESID 72 (E): C 175.577 175.577 175.492 0.085 RESID 72 (E): CA 57.097 57.097 55.898 1.200 RESID 72 (E): CB 29.343 29.343 30.043 -0.700 RESID 72 (E): H 8.503 8.503 8.107 0.396 RESID 73 (D): N 117.882 117.882 118.763 -0.881 RESID 73 (D): HA 4.571 4.571 4.345 0.226 RESID 73 (D): C 176.077 176.077 175.381 0.696 RESID 73 (D): CA 54.494 54.494 55.316 -0.822 RESID 73 (D): CB 40.938 40.938 39.142 1.796 RESID 73 (D): H 8.228 8.228 8.337 -0.109 RESID 74 (I): N 120.809 120.809 112.538 8.271 RESID 74 (I): HA 4.209 4.209 4.292 -0.083 RESID 74 (I): C 175.939 175.939 175.918 0.021 RESID 74 (I): CA 61.326 61.326 60.387 0.939 RESID 74 (I): CB 38.669 38.669 38.501 0.168 RESID 74 (I): H 8.089 8.089 8.080 0.009 RESID 75 (S): N 119.402 119.402 115.531 3.871 RESID 75 (S): HA 4.652 4.652 4.191 0.461 RESID 75 (S): C 174.313 174.313 174.109 0.204 RESID 75 (S): CA 58.778 58.778 58.835 -0.057 RESID 75 (S): CB 63.860 63.860 62.893 0.967 RESID 75 (S): H 8.449 8.449 8.169 0.280 RESID 76 (S): N 118.644 118.644 115.702 2.942 RESID 76 (S): HA 4.588 4.588 4.582 0.006 RESID 76 (S): C 173.094 173.094 173.393 -0.299 RESID 76 (S): CA 57.772 57.772 58.348 -0.576 RESID 76 (S): CB 64.461 64.461 64.248 0.213 RESID 76 (S): H 8.280 8.280 7.812 0.468 RESID 77 (L): N 123.896 123.896 114.122 9.774 RESID 77 (L): HA 4.998 4.998 4.984 0.014 RESID 77 (L): C 177.081 177.081 174.931 2.150 RESID 77 (L): CA 55.008 55.008 54.708 0.300 RESID 77 (L): CB 44.021 44.021 44.695 -0.674 RESID 77 (L): H 7.981 7.981 8.155 -0.174 RESID 78 (R): N 123.195 123.195 120.388 2.807 RESID 78 (R): HA 4.959 4.959 4.753 0.206 RESID 78 (R): C 174.994 174.994 174.527 0.467 RESID 78 (R): CA 54.664 54.664 55.149 -0.485 RESID 78 (R): CB 33.280 33.280 32.773 0.507 RESID 78 (R): H 9.013 9.013 8.055 0.958 RESID 79 (L): N 128.388 128.388 126.946 1.442 RESID 79 (L): HA 3.778 3.778 4.094 -0.316 RESID 79 (L): C 177.216 177.216 175.880 1.336 RESID 79 (L): CA 56.049 56.049 55.520 0.529 RESID 79 (L): CB 42.285 42.285 42.178 0.107 RESID 79 (L): H 8.807 8.807 8.617 0.190 RESID 80 (L): N 127.521 127.521 127.080 0.441 RESID 80 (L): HA 4.563 4.563 4.571 -0.008 RESID 80 (L): C 176.354 176.354 175.718 0.636 RESID 80 (L): CA 54.161 54.161 54.277 -0.116 RESID 80 (L): CB 43.410 43.410 44.217 -0.806 RESID 80 (L): H 8.478 8.478 8.257 0.221 RESID 81 (T): N 121.108 121.108 113.314 7.794 RESID 81 (T): HA 4.391 4.391 4.815 -0.424 RESID 81 (T): C 173.678 173.678 173.622 0.056 RESID 81 (T): CA 61.112 61.112 61.575 -0.463 RESID 81 (T): CB 68.941 68.941 69.653 -0.712 RESID 81 (T): H 8.735 8.735 8.024 0.711 RESID 82 (L): N 125.276 125.276 123.794 1.482 RESID 82 (L): HA 4.771 4.771 4.991 -0.220 RESID 82 (L): C 177.192 177.192 175.060 2.132 RESID 82 (L): CA 53.414 53.414 53.457 -0.043 RESID 82 (L): CB 44.525 44.525 44.433 0.092 RESID 82 (L): H 7.985 7.985 8.286 -0.301 RESID 83 (S): N 118.590 118.590 114.879 3.711 RESID 83 (S): HA 4.591 4.591 4.453 0.138 RESID 83 (S): C 174.317 174.317 175.281 -0.964 RESID 83 (S): CA 57.202 57.202 57.407 -0.205 RESID 83 (S): CB 65.345 65.345 64.216 1.129 RESID 83 (S): H 9.214 9.214 8.733 0.481 RESID 84 (D): N 121.149 121.149 120.323 0.826 RESID 84 (D): HA 4.343 4.343 4.484 -0.141 RESID 84 (D): C 178.027 178.027 178.261 -0.234 RESID 84 (D): CA 58.791 58.791 57.312 1.478 RESID 84 (D): CB 41.986 41.986 40.559 1.427 RESID 84 (D): H 9.014 9.014 8.799 0.215 RESID 85 (S): N 111.874 111.874 115.090 -3.216 RESID 85 (S): HA 4.110 4.110 4.158 -0.048 RESID 85 (S): C 177.696 177.696 176.231 1.465 RESID 85 (S): CA 61.560 61.560 61.447 0.113 RESID 85 (S): CB 62.355 62.355 63.185 -0.831 RESID 85 (S): H 8.467 8.467 8.533 -0.066 RESID 86 (E): N 122.948 122.948 119.203 3.745 RESID 86 (E): HA 4.077 4.077 4.242 -0.165 RESID 86 (E): C 180.335 180.335 178.197 2.138 RESID 86 (E): CA 59.036 59.036 58.162 0.874 RESID 86 (E): CB 30.819 30.819 29.593 1.226 RESID 86 (E): H 7.660 7.660 8.317 -0.657 RESID 87 (L): N 122.341 122.341 121.007 1.334 RESID 87 (L): HA 3.883 3.883 4.239 -0.356 RESID 87 (L): C 178.818 178.818 177.854 0.964 RESID 87 (L): CA 58.074 58.074 56.553 1.521 RESID 87 (L): CB 42.371 42.371 41.742 0.629 RESID 87 (L): H 8.878 8.878 8.095 0.783 RESID 88 (R): N 115.874 115.874 119.311 -3.437 RESID 88 (R): HA 4.126 4.126 4.257 -0.131 RESID 88 (R): C 176.552 176.552 177.530 -0.978 RESID 88 (R): CA 58.720 58.720 57.563 1.157 RESID 88 (R): CB 29.785 29.785 29.782 0.003 RESID 88 (R): H 7.956 7.956 8.346 -0.390 RESID 89 (S): N 112.295 112.295 114.036 -1.741 RESID 89 (S): HA 4.565 4.565 4.269 0.296 RESID 89 (S): C 174.817 174.817 175.264 -0.447 RESID 89 (S): CA 60.043 60.043 60.975 -0.932 RESID 89 (S): CB 63.858 63.858 63.114 0.744 RESID 89 (S): H 7.481 7.481 7.501 -0.020 RESID 90 (I): N 116.577 116.577 113.150 3.427 RESID 90 (I): HA 4.438 4.438 4.372 0.066 RESID 90 (I): C 174.636 174.636 175.456 -0.820 RESID 90 (I): CA 62.262 62.262 61.281 0.981 RESID 90 (I): CB 40.609 40.609 38.811 1.798 RESID 90 (I): H 7.372 7.372 7.143 0.229 RESID 91 (L): N 119.723 119.723 119.484 0.239 RESID 91 (L): HA 4.641 4.641 4.397 0.244 RESID 91 (L): C 175.178 175.178 176.067 -0.889 RESID 91 (L): CA 52.813 52.813 54.090 -1.277 RESID 91 (L): CB 43.673 43.673 42.602 1.071 RESID 91 (L): H 7.900 7.900 7.446 0.454 RESID 92 (N): N 119.687 119.687 119.724 -0.037 RESID 92 (N): HA 4.983 4.983 4.859 0.124 RESID 92 (N): C 174.978 174.978 174.668 0.310 RESID 92 (N): CA 51.371 51.371 52.071 -0.700 RESID 92 (N): CB 37.731 37.731 39.314 -1.583 RESID 92 (N): H 8.916 8.916 8.394 0.522 RESID 93 (L): N 121.052 121.052 124.304 -3.252 RESID 93 (L): HA 3.946 3.946 4.335 -0.389 RESID 93 (L): C 177.367 177.367 178.387 -1.020 RESID 93 (L): CA 57.051 57.051 56.367 0.684 RESID 93 (L): CB 42.772 42.772 42.030 0.742 RESID 93 (L): H 8.172 8.172 8.690 -0.518 RESID 94 (G): N 105.340 105.340 106.996 -1.656 RESID 94 (G): C 176.133 176.133 175.887 0.246 RESID 94 (G): CA 47.349 47.349 47.233 0.116 RESID 94 (G): H 8.281 8.281 8.171 0.110 RESID 95 (T): N 117.040 117.040 117.571 -0.531 RESID 95 (T): HA 4.242 4.242 4.409 -0.167 RESID 95 (T): C 175.349 175.349 175.105 0.244 RESID 95 (T): CA 61.859 61.859 61.555 0.304 RESID 95 (T): CB 68.399 68.399 69.839 -1.440 RESID 95 (T): H 8.419 8.419 7.949 0.470 RESID 96 (F): N 122.590 122.590 122.122 0.468 RESID 96 (F): HA 4.722 4.722 4.438 0.284 RESID 96 (F): C 174.704 174.704 175.752 -1.048 RESID 96 (F): CA 58.599 58.599 59.485 -0.886 RESID 96 (F): CB 39.149 39.149 40.058 -0.909 RESID 96 (F): H 8.517 8.517 8.553 -0.036 RESID 97 (S): N 114.201 114.201 114.957 -0.756 RESID 97 (S): HA 4.859 4.859 4.881 -0.022 RESID 97 (S): C 173.002 173.002 173.102 -0.100 RESID 97 (S): CA 57.346 57.346 57.934 -0.588 RESID 97 (S): CB 65.739 65.739 65.490 0.249 RESID 97 (S): H 9.129 9.129 8.803 0.326 RESID 98 (V): N 120.191 120.191 118.934 1.257 RESID 98 (V): HA 5.519 5.519 4.715 0.804 RESID 98 (V): C 175.574 175.574 175.136 0.438 RESID 98 (V): CA 59.390 59.390 61.356 -1.966 RESID 98 (V): CB 35.426 35.426 36.458 -1.032 RESID 98 (V): H 8.655 8.655 8.503 0.152 RESID 99 (T): N 120.623 120.623 120.392 0.231 RESID 99 (T): HA 4.729 4.729 4.640 0.089 RESID 99 (T): C 172.605 172.605 172.585 0.020 RESID 99 (T): CA 61.114 61.114 61.774 -0.660 RESID 99 (T): CB 71.850 71.850 70.465 1.385 RESID 99 (T): H 8.997 8.997 8.941 0.056 RESID 100 (L): N 127.613 127.613 129.784 -2.171 RESID 100 (L): HA 4.949 4.949 5.296 -0.347 RESID 100 (L): C 176.666 176.666 175.824 0.842 RESID 100 (L): CA 54.689 54.689 53.988 0.701 RESID 100 (L): CB 43.166 43.166 43.059 0.107 RESID 100 (L): H 8.766 8.766 8.553 0.213 RESID 101 (S): N 119.771 119.771 122.052 -2.281 RESID 101 (S): HA 4.749 4.749 4.836 -0.087 RESID 101 (S): C 173.477 173.477 173.055 0.422 RESID 101 (S): CA 57.514 57.514 56.802 0.712 RESID 101 (S): CB 65.024 65.024 65.848 -0.824 RESID 101 (S): H 8.926 8.926 8.762 0.164 RESID 102 (T): N 117.853 117.853 118.584 -0.731 RESID 102 (T): HA 4.618 4.618 4.646 -0.028 RESID 102 (T): C 174.020 174.020 173.752 0.268 RESID 102 (T): CA 61.991 61.991 61.422 0.570 RESID 102 (T): CB 69.972 69.972 70.906 -0.935 RESID 102 (T): H 8.409 8.409 8.244 0.165 RESID 103 (D): N 125.295 125.295 125.194 0.101 RESID 103 (D): HA 4.708 4.708 4.779 -0.071 RESID 103 (D): C 176.908 176.908 178.290 -1.382 RESID 103 (D): CA 53.559 53.559 53.875 -0.316 RESID 103 (D): CB 42.245 42.245 42.538 -0.293 RESID 103 (D): H 8.598 8.598 8.335 0.263 RESID 104 (M): N 122.470 122.470 121.917 0.553 RESID 104 (M): HA 4.270 4.270 4.229 0.041 RESID 104 (M): C 177.354 177.354 176.573 0.781 RESID 104 (M): CA 57.300 57.300 57.791 -0.491 RESID 104 (M): CB 32.108 32.108 32.729 -0.621 RESID 104 (M): H 8.719 8.719 8.637 0.082 RESID 105 (E): N 118.752 118.752 117.169 1.583 RESID 105 (E): HA 4.236 4.236 4.225 0.011 RESID 105 (E): C 177.172 177.172 176.658 0.514 RESID 105 (E): CA 57.729 57.729 56.600 1.129 RESID 105 (E): CB 29.776 29.776 30.083 -0.307 RESID 105 (E): H 8.306 8.306 8.094 0.212 RESID 106 (M): N 116.736 116.736 116.273 0.463 RESID 106 (M): HA 4.329 4.329 4.100 0.229 RESID 106 (M): C 176.319 176.319 175.182 1.137 RESID 106 (M): CA 55.514 55.514 56.163 -0.649 RESID 106 (M): CB 31.566 31.566 31.421 0.145 RESID 106 (M): H 8.206 8.206 7.815 0.391 RESID 107 (K): N 117.661 117.661 117.064 0.597 RESID 107 (K): HA 4.086 4.086 4.327 -0.241 RESID 107 (K): C 176.049 176.049 175.198 0.851 RESID 107 (K): CA 57.100 57.100 56.368 0.732 RESID 107 (K): CB 30.890 30.890 32.963 -2.073 RESID 107 (K): H 8.382 8.382 8.361 0.021 RESID 108 (S): N 113.019 113.019 114.124 -1.105 RESID 108 (S): HA 4.566 4.566 4.511 0.055 RESID 108 (S): C 172.969 172.969 171.883 1.086 RESID 108 (S): CA 56.997 56.997 56.667 0.330 RESID 108 (S): CB 65.035 65.035 65.425 -0.390 RESID 108 (S): H 7.892 7.892 7.446 0.446 RESID 109 (V): N 121.915 121.915 119.839 2.076 RESID 109 (V): HA 4.402 4.402 4.339 0.063 RESID 109 (V): C 174.706 174.706 174.446 0.260 RESID 109 (V): CA 61.974 61.974 60.419 1.555 RESID 109 (V): CB 33.080 33.080 34.428 -1.348 RESID 109 (V): H 7.878 7.878 7.825 0.053 RESID 110 (Y): N 122.247 122.247 121.614 0.633 RESID 110 (Y): HA 4.336 4.336 4.622 -0.286 RESID 110 (Y): C 173.915 173.915 174.376 -0.461 RESID 110 (Y): CA 57.263 57.263 55.679 1.584 RESID 110 (Y): CB 43.222 43.222 41.064 2.158 RESID 110 (Y): H 8.317 8.317 8.070 0.247 RESID 111 (Y): N 117.096 117.096 119.755 -2.659 RESID 111 (Y): HA 4.869 4.869 4.570 0.299 RESID 111 (Y): C 175.418 175.418 175.012 0.406 RESID 111 (Y): CA 57.183 57.183 56.440 0.743 RESID 111 (Y): CB 38.681 38.681 36.906 1.775 RESID 111 (Y): H 8.690 8.690 8.672 0.018 RESID 112 (Y): N 120.208 120.208 123.311 -3.103 RESID 112 (Y): HA 4.939 4.939 4.869 0.070 RESID 112 (Y): C 176.674 176.674 176.449 0.225 RESID 112 (Y): CA 57.567 57.567 58.735 -1.168 RESID 112 (Y): CB 39.924 39.924 37.724 2.200 RESID 112 (Y): H 9.374 9.374 8.613 0.761 RESID 113 (I): N 121.490 121.490 125.413 -3.923 RESID 113 (I): HA 4.821 4.821 4.050 0.771 RESID 113 (I): C 176.329 176.329 176.281 0.048 RESID 113 (I): CA 60.039 60.039 61.806 -1.766 RESID 113 (I): CB 36.965 36.965 38.212 -1.246 RESID 113 (I): H 8.076 8.076 7.981 0.095 RESID 114 (N): N 129.212 129.212 125.877 3.335 RESID 114 (N): HA 4.701 4.701 4.568 0.133 RESID 114 (N): C 175.914 175.914 174.100 1.814 RESID 114 (N): CA 55.022 55.022 54.650 0.372 RESID 114 (N): CB 38.549 38.549 39.121 -0.572 RESID 114 (N): H 8.959 8.959 8.231 0.728 RESID 115 (N): N 121.613 121.613 120.356 1.257 RESID 115 (N): HA 4.869 4.869 5.102 -0.233 RESID 115 (N): C 178.040 178.040 174.587 3.453 RESID 115 (N): CA 52.780 52.780 52.551 0.229 RESID 115 (N): CB 39.096 39.096 40.017 -0.921 RESID 115 (N): H 8.464 8.464 8.328 0.136 RESID 116 (C): N 120.777 120.777 119.968 0.809 RESID 116 (C): HA 3.744 3.744 3.514 0.230 RESID 116 (C): C 174.635 174.635 174.054 0.581 RESID 116 (C): CA 60.087 60.087 58.232 1.855 RESID 116 (C): CB 27.456 27.456 28.533 -1.077 RESID 116 (C): H 8.256 8.256 8.166 0.090 RESID 117 (D): N 119.926 119.926 123.516 -3.590 RESID 117 (D): HA 4.899 4.899 4.695 0.204 RESID 117 (D): C 176.225 176.225 175.831 0.394 RESID 117 (D): CA 53.410 53.410 54.411 -1.001 RESID 117 (D): CB 40.174 40.174 38.946 1.228 RESID 117 (D): H 8.420 8.420 8.304 0.116 RESID 118 (T): N 116.185 116.185 115.337 0.848 RESID 118 (T): HA 4.315 4.315 4.193 0.122 RESID 118 (T): C 175.349 175.349 175.832 -0.483 RESID 118 (T): CA 66.029 66.029 66.396 -0.367 RESID 118 (T): CB 69.654 69.654 69.291 0.363 RESID 118 (T): H 7.712 7.712 7.810 -0.098 RESID 119 (D): N 120.938 120.938 121.013 -0.075 RESID 119 (D): HA 4.533 4.533 4.793 -0.260 RESID 119 (D): C 177.991 177.991 177.385 0.606 RESID 119 (D): CA 56.906 56.906 56.886 0.020 RESID 119 (D): CB 40.937 40.937 40.928 0.009 RESID 119 (D): H 8.730 8.730 8.589 0.141 RESID 120 (A): N 122.818 122.818 119.354 3.464 RESID 120 (A): HA 4.178 4.178 4.295 -0.117 RESID 120 (A): C 178.787 178.787 178.614 0.173 RESID 120 (A): CA 53.891 53.891 53.600 0.291 RESID 120 (A): CB 18.471 18.471 18.607 -0.136 RESID 120 (A): H 8.033 8.033 8.184 -0.151 RESID 121 (N): N 116.085 116.085 117.149 -1.064 RESID 121 (N): HA 4.634 4.634 4.589 0.045 RESID 121 (N): C 176.235 176.235 176.681 -0.446 RESID 121 (N): CA 54.496 54.496 55.044 -0.548 RESID 121 (N): CB 38.889 38.889 39.249 -0.360 RESID 121 (N): H 8.128 8.128 8.065 0.063 RESID 122 (V): N 117.803 117.803 118.356 -0.553 RESID 122 (V): HA 3.962 3.962 4.092 -0.130 RESID 122 (V): C 176.973 176.973 176.242 0.731 RESID 122 (V): CA 63.916 63.916 63.349 0.567 RESID 122 (V): CB 32.895 32.895 32.847 0.048 RESID 122 (V): H 8.262 8.262 7.780 0.482 RESID 123 (G): N 110.472 110.472 108.917 1.555 RESID 123 (G): C 174.107 174.107 175.022 -0.915 RESID 123 (G): CA 45.401 45.401 46.532 -1.131 RESID 123 (G): H 8.172 8.172 8.098 0.074 RESID 124 (S): N 113.065 113.065 115.033 -1.968 RESID 124 (S): HA 4.529 4.529 4.496 0.033 RESID 124 (S): C 174.664 174.664 174.488 0.176 RESID 124 (S): CA 58.981 58.981 59.692 -0.711 RESID 124 (S): CB 64.492 64.492 64.195 0.297 RESID 124 (S): H 8.139 8.139 8.334 -0.195 RESID 125 (D): N 121.312 121.312 119.084 2.228 RESID 125 (D): HA 4.707 4.707 4.842 -0.135 RESID 125 (D): C 177.029 177.029 175.359 1.670 RESID 125 (D): CA 54.232 54.232 53.638 0.594 RESID 125 (D): CB 40.878 40.878 43.062 -2.184 RESID 125 (D): H 8.146 8.146 8.320 -0.174 RESID 126 (V): N 123.444 123.444 121.649 1.795 RESID 126 (V): HA 3.826 3.826 3.806 0.020 RESID 126 (V): C 177.304 177.304 177.751 -0.447 RESID 126 (V): CA 65.899 65.899 65.159 0.740 RESID 126 (V): CB 32.222 32.222 31.922 0.300 RESID 126 (V): H 8.474 8.474 8.521 -0.047 RESID 127 (E): N 120.874 120.874 120.033 0.841 RESID 127 (E): HA 3.933 3.933 4.190 -0.257 RESID 127 (E): CA 58.660 58.660 58.773 -0.113 RESID 127 (E): CB 29.080 29.080 29.377 -0.297 RESID 127 (E): H 8.504 8.504 8.637 -0.133 RESID 128 (H): HA 4.749 4.749 4.898 -0.149 RESID 128 (H): C 174.898 174.898 174.644 0.254 RESID 128 (H): CA 56.448 56.448 53.963 2.485 RESID 128 (H): CB 29.045 29.045 28.629 0.416 RESID 129 (Y): N 122.615 122.615 122.581 0.034 RESID 129 (Y): HA 4.000 4.000 4.311 -0.311 RESID 129 (Y): C 178.544 178.544 176.523 2.021 RESID 129 (Y): CA 62.108 62.108 62.529 -0.421 RESID 129 (Y): CB 39.542 39.542 38.930 0.612 RESID 129 (Y): H 8.118 8.118 7.785 0.333 RESID 130 (L): N 116.037 116.037 118.548 -2.511 RESID 130 (L): HA 4.349 4.349 4.294 0.055 RESID 130 (L): C 179.368 179.368 179.293 0.075 RESID 130 (L): CA 58.816 58.816 57.868 0.948 RESID 130 (L): CB 41.369 41.369 41.048 0.321 RESID 130 (L): H 9.092 9.092 8.481 0.611 RESID 131 (T): N 113.629 113.629 107.554 6.075 RESID 131 (T): HA 4.007 4.007 4.196 -0.189 RESID 131 (T): C 177.255 177.255 176.320 0.935 RESID 131 (T): CA 66.505 66.505 65.211 1.294 RESID 131 (T): CB 68.052 68.052 68.885 -0.833 RESID 131 (T): H 8.129 8.129 7.973 0.156 RESID 132 (R): N 124.720 124.720 121.532 3.188 RESID 132 (R): HA 4.116 4.116 4.346 -0.230 RESID 132 (R): C 178.921 178.921 178.012 0.909 RESID 132 (R): CA 60.037 60.037 57.184 2.853 RESID 132 (R): CB 30.274 30.274 29.524 0.750 RESID 132 (R): H 8.187 8.187 8.129 0.058 RESID 133 (W): N 120.307 120.307 120.991 -0.684 RESID 133 (W): HA 4.227 4.227 4.402 -0.175 RESID 133 (W): C 177.823 177.823 177.265 0.558 RESID 133 (W): CA 62.470 62.470 60.742 1.728 RESID 133 (W): CB 28.755 28.755 29.788 -1.033 RESID 133 (W): H 9.167 9.167 8.721 0.446 RESID 134 (I): N 117.595 117.595 120.322 -2.727 RESID 134 (I): HA 3.583 3.583 3.820 -0.237 RESID 134 (I): C 176.333 176.333 177.200 -0.867 RESID 134 (I): CA 60.708 60.708 62.206 -1.498 RESID 134 (I): CB 37.133 37.133 38.809 -1.676 RESID 134 (I): H 9.000 9.000 7.608 1.392 RESID 135 (S): N 116.548 116.548 115.121 1.427 RESID 135 (S): HA 3.931 3.931 3.925 0.006 RESID 135 (S): C 174.339 174.339 176.169 -1.830 RESID 135 (S): CA 62.535 62.535 61.153 1.382 RESID 135 (S): CB 62.820 62.820 63.011 -0.191 RESID 135 (S): H 7.592 7.592 8.212 -0.620 RESID 136 (L): N 119.693 119.693 118.186 1.507 RESID 136 (L): HA 4.197 4.197 4.149 0.048 RESID 136 (L): C 178.376 178.376 177.358 1.018 RESID 136 (L): CA 57.116 57.116 57.311 -0.195 RESID 136 (L): CB 42.988 42.988 41.486 1.502 RESID 136 (L): H 7.247 7.247 7.392 -0.145 RESID 137 (Y): N 116.295 116.295 116.143 0.152 RESID 137 (Y): HA 3.644 3.644 3.957 -0.313 RESID 137 (Y): C 178.142 178.142 177.291 0.851 RESID 137 (Y): CA 61.396 61.396 58.933 2.463 RESID 137 (Y): CB 37.907 37.907 38.405 -0.498 RESID 137 (Y): H 8.057 8.057 6.988 1.069 RESID 138 (I): N 117.755 117.755 121.646 -3.891 RESID 138 (I): HA 3.818 3.818 3.864 -0.046 RESID 138 (I): C 176.943 176.943 176.484 0.459 RESID 138 (I): CA 61.684 61.684 60.449 1.235 RESID 138 (I): CB 36.768 36.768 37.225 -0.457 RESID 138 (I): H 8.371 8.371 8.432 -0.061 RESID 139 (R): N 118.103 118.103 118.598 -0.495 RESID 139 (R): HA 4.075 4.075 4.322 -0.247 RESID 139 (R): C 176.776 176.776 176.944 -0.168 RESID 139 (R): CA 57.529 57.529 58.182 -0.653 RESID 139 (R): CB 29.841 29.841 29.908 -0.067 RESID 139 (R): H 6.762 6.762 7.808 -1.046 RESID 140 (I): N 117.603 117.603 118.079 -0.476 RESID 140 (I): HA 3.771 3.771 3.961 -0.190 RESID 140 (I): C 176.448 176.448 176.167 0.281 RESID 140 (I): CA 63.370 63.370 62.615 0.755 RESID 140 (I): CB 38.819 38.819 38.102 0.717 RESID 140 (I): H 7.056 7.056 7.140 -0.084 RESID 141 (F): N 114.969 114.969 118.107 -3.138 RESID 141 (F): HA 4.394 4.394 4.556 -0.162 RESID 141 (F): C 175.503 175.503 175.023 0.480 RESID 141 (F): CA 58.126 58.126 58.687 -0.561 RESID 141 (F): CB 40.438 40.438 41.717 -1.279 RESID 141 (F): H 7.287 7.287 7.461 -0.174 RESID 142 (D): N 116.492 116.492 117.461 -0.969 RESID 142 (D): HA 4.745 4.745 4.894 -0.149 RESID 142 (D): C 175.131 175.131 175.512 -0.381 RESID 142 (D): CA 54.013 54.013 53.736 0.277 RESID 142 (D): CB 42.996 42.996 42.903 0.093 RESID 142 (D): H 7.697 7.697 8.052 -0.355 RESID 143 (L): N 126.435 126.435 122.268 4.167 RESID 143 (L): HA 4.186 4.186 4.320 -0.134 RESID 143 (L): C 177.297 177.297 176.813 0.484 RESID 143 (L): CA 56.940 56.940 56.149 0.791 RESID 143 (L): CB 42.609 42.609 41.957 0.652 RESID 143 (L): H 8.790 8.790 8.671 0.119 RESID 144 (N): N 114.711 114.711 116.335 -1.624 RESID 144 (N): HA 4.823 4.823 4.719 0.104 RESID 144 (N): C 174.879 174.879 174.453 0.426 RESID 144 (N): CA 53.151 53.151 53.540 -0.389 RESID 144 (N): CB 39.695 39.695 39.607 0.088 RESID 144 (N): H 8.569 8.569 7.998 0.571 RESID 145 (F): N 121.472 121.472 121.097 0.375 RESID 145 (F): HA 4.509 4.509 4.573 -0.064 RESID 145 (F): C 173.397 173.397 173.239 0.158 RESID 145 (F): CA 57.895 57.895 56.535 1.360 RESID 145 (F): CB 38.987 38.987 38.824 0.163 RESID 145 (F): H 7.214 7.214 7.929 -0.715 RESID 146 (V): N 128.813 128.813 123.993 4.820 RESID 146 (V): HA 4.072 4.072 4.391 -0.319 RESID 146 (V): CA 58.698 58.698 58.437 0.261 RESID 146 (V): CB 33.469 33.469 32.077 1.392 RESID 146 (V): H 7.666 7.666 8.305 -0.639 N HA C CA CB H RESID 2 (L): -0.564 0.302 -0.179 -0.659 2.139 0.936 RESID 3 (T): 0.901 -0.158 -2.146 -0.620 1.104 0.527 RESID 4 (L): 1.827 -0.097 ----- 0.725 -0.029 0.270 RESID 5 (P): ----- -0.018 1.865 1.321 -0.013 ----- RESID 6 (E): 0.657 -0.235 1.247 1.241 -0.019 -0.685 RESID 7 (Y): 3.275 -0.604 -0.216 1.632 -1.391 0.589 RESID 8 (N): -0.581 0.228 1.574 0.817 0.816 0.694 RESID 9 (E): 0.076 -0.070 0.745 -0.102 0.261 -0.410 RESID 10 (Q): -0.593 -0.172 1.190 1.992 1.472 0.093 RESID 11 (I): 1.547 0.052 ----- -2.547 -1.482 0.376 RESID 12 (P): ----- -0.287 1.976 1.899 0.300 ----- RESID 13 (N): -2.244 -0.145 0.951 0.898 -0.276 -0.258 RESID 14 (V): -0.336 -0.123 -0.598 0.600 0.037 -0.346 RESID 15 (R): 2.282 -0.396 -0.106 0.813 0.708 1.083 RESID 16 (S): -2.638 -0.037 1.031 0.728 -0.209 0.266 RESID 17 (L): 5.315 -0.341 0.452 1.873 0.968 0.159 RESID 18 (L): -5.607 -0.178 -0.362 -0.784 0.704 -0.547 RESID 19 (T): -1.376 0.114 -0.441 -0.002 1.632 0.097 RESID 20 (K): -1.061 0.365 -0.721 -0.211 0.316 -0.668 RESID 21 (W): 1.590 0.883 0.903 -1.582 0.716 -0.014 RESID 22 (A): 4.449 -0.020 0.348 1.757 -0.104 1.398 RESID 23 (K): -5.408 -0.046 -0.599 -0.561 1.254 -2.240 RESID 24 (V): 0.966 -0.239 0.099 0.340 0.030 0.302 RESID 25 (E): -0.133 -0.021 -0.090 0.722 -0.504 0.260 RESID 26 (R): -1.788 -0.097 -0.828 1.163 0.012 -0.116 RESID 27 (I): 1.166 0.349 -0.200 0.519 1.884 0.241 RESID 28 (Q): -1.101 0.061 0.354 -0.071 -0.120 0.636 RESID 29 (D): 2.706 0.060 0.600 2.715 -2.066 0.165 RESID 30 (V): 0.884 0.053 0.406 0.123 0.066 0.115 RESID 31 (Q): -3.057 -0.143 1.364 0.650 0.004 -0.164 RESID 32 (D): 1.382 0.522 2.105 1.006 1.093 0.731 RESID 33 (G): 3.756 ----- -0.606 1.677 ----- 0.268 RESID 34 (L): -0.064 0.568 0.626 -1.945 2.003 0.452 RESID 35 (Q): -0.270 -0.331 0.575 0.327 -0.127 0.138 RESID 36 (L): 0.422 0.538 -1.156 1.545 0.160 1.357 RESID 37 (D): 1.452 0.322 -0.110 0.051 0.686 0.388 RESID 38 (V): 0.278 0.467 -0.484 -1.995 3.013 1.784 RESID 39 (R): 2.635 0.138 -1.209 -1.384 -1.005 0.622 RESID 40 (L): 3.649 -0.134 -0.159 1.230 1.194 -0.380 RESID 41 (K): -2.917 0.158 ----- -1.077 0.746 0.851 RESID 42 (T): ----- -0.274 0.670 1.378 -0.236 ----- RESID 43 (D): -3.668 -0.145 2.157 -0.714 0.168 -0.258 RESID 44 (T): -1.170 -0.039 -1.534 1.292 0.296 -0.650 RESID 45 (L): 2.557 -0.128 -0.017 -0.308 -0.687 0.334 RESID 46 (L): -0.074 0.158 -2.169 0.069 3.080 0.608 RESID 47 (E): 4.146 0.658 -0.656 -2.030 2.102 0.957 RESID 48 (L): 2.826 0.624 -0.755 0.656 2.499 1.579 RESID 49 (H): 2.153 -0.245 -0.368 2.265 1.688 1.080 RESID 50 (I): -2.576 0.366 1.165 0.787 0.828 0.576 RESID 51 (Y): 0.986 0.263 -2.058 0.142 -0.115 0.707 RESID 52 (Y): -4.612 -0.373 -0.187 -1.131 -0.095 -0.999 RESID 53 (D): 1.884 -0.097 0.353 1.362 -0.118 -0.741 RESID 54 (H): 0.475 -0.385 0.405 1.986 2.289 -0.143 RESID 55 (V): 1.371 -0.138 1.057 -0.430 -0.627 0.282 RESID 56 (Y): 2.113 -0.421 -0.322 1.185 -0.580 0.113 RESID 57 (H): 0.108 -0.560 -1.090 -0.959 -1.670 0.085 RESID 58 (V): -7.930 0.131 ----- -2.234 -0.149 -1.119 RESID 59 (P): ----- 0.452 -1.107 -0.290 -1.490 ----- RESID 60 (S): 2.137 -0.048 ----- 1.471 2.101 0.517 RESID 61 (I): ----- 0.743 1.964 -0.779 -0.174 ----- RESID 62 (K): -1.745 0.825 0.074 -1.279 0.606 -0.158 RESID 63 (F): -5.785 1.218 -0.503 1.190 0.116 2.096 RESID 64 (R): -2.181 -0.121 -0.774 0.922 1.382 1.028 RESID 65 (L): -2.461 0.910 -2.684 -1.751 3.938 0.187 RESID 66 (W): -2.892 0.086 0.361 -1.202 -0.619 0.286 RESID 67 (S): 0.238 0.042 -0.062 0.194 0.631 0.328 RESID 68 (L): -3.240 0.272 -0.212 -1.439 0.659 -0.600 RESID 69 (D): 1.398 -0.161 0.314 0.727 -1.305 0.961 RESID 70 (T): -1.043 0.108 -0.627 0.713 1.261 -0.176 RESID 71 (E): 2.591 0.175 -1.065 -1.491 0.784 -0.079 RESID 72 (E): 2.444 -0.264 0.085 1.200 -0.700 0.396 RESID 73 (D): -0.881 0.226 0.696 -0.822 1.796 -0.109 RESID 74 (I): 8.271 -0.083 0.021 0.939 0.168 0.009 RESID 75 (S): 3.871 0.461 0.204 -0.057 0.967 0.280 RESID 76 (S): 2.942 0.006 -0.299 -0.576 0.213 0.468 RESID 77 (L): 9.774 0.014 2.150 0.300 -0.674 -0.174 RESID 78 (R): 2.807 0.206 0.467 -0.485 0.507 0.958 RESID 79 (L): 1.442 -0.316 1.336 0.529 0.107 0.190 RESID 80 (L): 0.441 -0.008 0.636 -0.116 -0.806 0.221 RESID 81 (T): 7.794 -0.424 0.056 -0.463 -0.712 0.711 RESID 82 (L): 1.482 -0.220 2.132 -0.043 0.092 -0.301 RESID 83 (S): 3.711 0.138 -0.964 -0.205 1.129 0.481 RESID 84 (D): 0.826 -0.141 -0.234 1.478 1.427 0.215 RESID 85 (S): -3.216 -0.048 1.465 0.113 -0.831 -0.066 RESID 86 (E): 3.745 -0.165 2.138 0.874 1.226 -0.657 RESID 87 (L): 1.334 -0.356 0.964 1.521 0.629 0.783 RESID 88 (R): -3.437 -0.131 -0.978 1.157 0.003 -0.390 RESID 89 (S): -1.741 0.296 -0.447 -0.932 0.744 -0.020 RESID 90 (I): 3.427 0.066 -0.820 0.981 1.798 0.229 RESID 91 (L): 0.239 0.244 -0.889 -1.277 1.071 0.454 RESID 92 (N): -0.037 0.124 0.310 -0.700 -1.583 0.522 RESID 93 (L): -3.252 -0.389 -1.020 0.684 0.742 -0.518 RESID 94 (G): -1.656 ----- 0.246 0.116 ----- 0.110 RESID 95 (T): -0.531 -0.167 0.244 0.304 -1.440 0.470 RESID 96 (F): 0.468 0.284 -1.048 -0.886 -0.909 -0.036 RESID 97 (S): -0.756 -0.022 -0.100 -0.588 0.249 0.326 RESID 98 (V): 1.257 0.804 0.438 -1.966 -1.032 0.152 RESID 99 (T): 0.231 0.089 0.020 -0.660 1.385 0.056 RESID 100 (L): -2.171 -0.347 0.842 0.701 0.107 0.213 RESID 101 (S): -2.281 -0.087 0.422 0.712 -0.824 0.164 RESID 102 (T): -0.731 -0.028 0.268 0.570 -0.935 0.165 RESID 103 (D): 0.101 -0.071 -1.382 -0.316 -0.293 0.263 RESID 104 (M): 0.553 0.041 0.781 -0.491 -0.621 0.082 RESID 105 (E): 1.583 0.011 0.514 1.129 -0.307 0.212 RESID 106 (M): 0.463 0.229 1.137 -0.649 0.145 0.391 RESID 107 (K): 0.597 -0.241 0.851 0.732 -2.073 0.021 RESID 108 (S): -1.105 0.055 1.086 0.330 -0.390 0.446 RESID 109 (V): 2.076 0.063 0.260 1.555 -1.348 0.053 RESID 110 (Y): 0.633 -0.286 -0.461 1.584 2.158 0.247 RESID 111 (Y): -2.659 0.299 0.406 0.743 1.775 0.018 RESID 112 (Y): -3.103 0.070 0.225 -1.168 2.200 0.761 RESID 113 (I): -3.923 0.771 0.048 -1.766 -1.246 0.095 RESID 114 (N): 3.335 0.133 1.814 0.372 -0.572 0.728 RESID 115 (N): 1.257 -0.233 3.453 0.229 -0.921 0.136 RESID 116 (C): 0.809 0.230 0.581 1.855 -1.077 0.090 RESID 117 (D): -3.590 0.204 0.394 -1.001 1.228 0.116 RESID 118 (T): 0.848 0.122 -0.483 -0.367 0.363 -0.098 RESID 119 (D): -0.075 -0.260 0.606 0.020 0.009 0.141 RESID 120 (A): 3.464 -0.117 0.173 0.291 -0.136 -0.151 RESID 121 (N): -1.064 0.045 -0.446 -0.548 -0.360 0.063 RESID 122 (V): -0.553 -0.130 0.731 0.567 0.048 0.482 RESID 123 (G): 1.555 ----- -0.915 -1.131 ----- 0.074 RESID 124 (S): -1.968 0.033 0.176 -0.711 0.297 -0.195 RESID 125 (D): 2.228 -0.135 1.670 0.594 -2.184 -0.174 RESID 126 (V): 1.795 0.020 -0.447 0.740 0.300 -0.047 RESID 127 (E): 0.841 -0.257 ----- -0.113 -0.297 -0.133 RESID 128 (H): ----- -0.149 0.254 2.485 0.416 ----- RESID 129 (Y): 0.034 -0.311 2.021 -0.421 0.612 0.333 RESID 130 (L): -2.511 0.055 0.075 0.948 0.321 0.611 RESID 131 (T): 6.075 -0.189 0.935 1.294 -0.833 0.156 RESID 132 (R): 3.188 -0.230 0.909 2.853 0.750 0.058 RESID 133 (W): -0.684 -0.175 0.558 1.728 -1.033 0.446 RESID 134 (I): -2.727 -0.237 -0.867 -1.498 -1.676 1.392 RESID 135 (S): 1.427 0.006 -1.830 1.382 -0.191 -0.620 RESID 136 (L): 1.507 0.048 1.018 -0.195 1.502 -0.145 RESID 137 (Y): 0.152 -0.313 0.851 2.463 -0.498 1.069 RESID 138 (I): -3.891 -0.046 0.459 1.235 -0.457 -0.061 RESID 139 (R): -0.495 -0.247 -0.168 -0.653 -0.067 -1.046 RESID 140 (I): -0.476 -0.190 0.281 0.755 0.717 -0.084 RESID 141 (F): -3.138 -0.162 0.480 -0.561 -1.279 -0.174 RESID 142 (D): -0.969 -0.149 -0.381 0.277 0.093 -0.355 RESID 143 (L): 4.167 -0.134 0.484 0.791 0.652 0.119 RESID 144 (N): -1.624 0.104 0.426 -0.389 0.088 0.571 RESID 145 (F): 0.375 -0.064 0.158 1.360 0.163 -0.715 RESID 146 (V): 4.820 -0.319 ----- 0.261 1.392 -0.639 DATA CS_STAT_INFO N RMS: 2.742 ppm Count: 140 Average Difference: -0.316 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 149 Average Difference: -0.026 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.003 ppm Count: 139 Average Difference: -0.174 +/- 0.992 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 146 Average Difference: -0.221 +/- 1.127 ppm DATA CS_STAT_INFO CB RMS: 1.125 ppm Count: 143 Average Difference: -0.244 +/- 1.102 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 140 Average Difference: -0.183 +/- 0.572 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 119.204 2.257 RESID 1 (M): HA 4.581 4.581 4.796 -0.215 RESID 1 (M): C 175.184 175.184 176.540 -1.356 RESID 1 (M): CA 55.447 55.447 54.377 1.070 RESID 1 (M): CB 34.107 34.107 34.312 -0.205 RESID 1 (M): H 8.431 8.431 8.524 -0.093 RESID 2 (L): N 123.575 123.575 124.616 -1.041 RESID 2 (L): HA 4.470 4.470 4.184 0.286 RESID 2 (L): C 176.479 176.479 175.940 0.539 RESID 2 (L): CA 54.544 54.544 55.677 -1.133 RESID 2 (L): CB 43.200 43.200 42.192 1.008 RESID 2 (L): H 8.678 8.678 7.424 1.254 RESID 3 (T): N 119.326 119.326 116.543 2.783 RESID 3 (T): HA 4.398 4.398 4.418 -0.020 RESID 3 (T): C 173.920 173.920 175.545 -1.625 RESID 3 (T): CA 61.025 61.025 60.601 0.424 RESID 3 (T): CB 71.090 71.090 70.211 0.879 RESID 3 (T): H 8.541 8.541 7.587 0.954 RESID 4 (L): N 122.107 122.107 119.795 2.312 RESID 4 (L): HA 3.288 3.288 2.992 0.296 RESID 4 (L): CA 59.092 59.092 57.916 1.176 RESID 4 (L): CB 38.806 38.806 39.041 -0.235 RESID 4 (L): H 8.777 8.777 8.507 0.270 RESID 5 (P): HA 4.346 4.346 4.337 0.009 RESID 5 (P): C 179.812 179.812 177.613 2.199 RESID 5 (P): CA 66.260 66.260 64.864 1.396 RESID 5 (P): CB 31.059 31.059 31.079 -0.020 RESID 6 (E): N 117.744 117.744 117.106 0.638 RESID 6 (E): HA 4.026 4.026 4.248 -0.222 RESID 6 (E): C 178.359 178.359 177.551 0.808 RESID 6 (E): CA 59.103 59.103 58.608 0.494 RESID 6 (E): CB 30.270 30.270 30.320 -0.049 RESID 6 (E): H 7.088 7.088 7.920 -0.832 RESID 7 (Y): N 120.825 120.825 119.758 1.067 RESID 7 (Y): HA 3.895 3.895 4.337 -0.442 RESID 7 (Y): C 176.641 176.641 177.340 -0.699 RESID 7 (Y): CA 61.519 61.519 59.701 1.818 RESID 7 (Y): CB 37.727 37.727 38.742 -1.014 RESID 7 (Y): H 8.310 8.310 7.737 0.573 RESID 8 (N): N 118.086 118.086 118.626 -0.540 RESID 8 (N): HA 4.318 4.318 4.038 0.280 RESID 8 (N): C 179.060 179.060 176.665 2.395 RESID 8 (N): CA 55.774 55.774 55.314 0.460 RESID 8 (N): CB 38.309 38.309 37.751 0.558 RESID 8 (N): H 8.791 8.791 8.207 0.584 RESID 9 (E): N 120.057 120.057 118.895 1.162 RESID 9 (E): HA 4.113 4.113 4.142 -0.029 RESID 9 (E): C 177.853 177.853 176.864 0.989 RESID 9 (E): CA 58.506 58.506 58.642 -0.136 RESID 9 (E): CB 29.641 29.641 29.501 0.140 RESID 9 (E): H 8.013 8.013 8.395 -0.382 RESID 10 (Q): N 116.468 116.468 117.286 -0.818 RESID 10 (Q): HA 4.450 4.450 4.415 0.035 RESID 10 (Q): C 177.470 177.470 176.464 1.006 RESID 10 (Q): CA 56.997 56.997 56.164 0.833 RESID 10 (Q): CB 30.725 30.725 28.654 2.071 RESID 10 (Q): H 7.488 7.488 7.523 -0.035 RESID 11 (I): N 124.393 124.393 121.594 2.799 RESID 11 (I): HA 3.828 3.828 3.709 0.119 RESID 11 (I): CA 63.506 63.506 65.932 -2.426 RESID 11 (I): CB 34.258 34.258 35.338 -1.080 RESID 11 (I): H 7.605 7.605 6.893 0.712 RESID 12 (P): HA 4.237 4.237 4.448 -0.211 RESID 12 (P): C 179.113 179.113 176.654 2.459 RESID 12 (P): CA 66.427 66.427 64.140 2.287 RESID 12 (P): CB 31.077 31.077 31.153 -0.076 RESID 13 (N): N 115.499 115.499 116.782 -1.283 RESID 13 (N): HA 4.592 4.592 4.702 -0.110 RESID 13 (N): C 178.208 178.208 177.309 0.899 RESID 13 (N): CA 55.791 55.791 54.762 1.029 RESID 13 (N): CB 38.044 38.044 38.668 -0.624 RESID 13 (N): H 7.793 7.793 7.912 -0.119 RESID 14 (V): N 121.205 121.205 121.702 -0.497 RESID 14 (V): HA 3.700 3.700 3.724 -0.024 RESID 14 (V): C 176.999 176.999 177.209 -0.210 RESID 14 (V): CA 66.544 66.544 67.921 -1.377 RESID 14 (V): CB 31.425 31.425 31.967 -0.542 RESID 14 (V): H 7.704 7.704 7.810 -0.106 RESID 15 (R): N 121.067 121.067 119.156 1.911 RESID 15 (R): HA 3.714 3.714 4.103 -0.389 RESID 15 (R): C 178.150 178.150 178.294 -0.144 RESID 15 (R): CA 60.520 60.520 59.374 1.146 RESID 15 (R): CB 30.215 30.215 29.553 0.662 RESID 15 (R): H 8.855 8.855 7.687 1.168 RESID 16 (S): N 112.741 112.741 114.325 -1.584 RESID 16 (S): HA 4.245 4.245 4.347 -0.102 RESID 16 (S): C 177.177 177.177 175.677 1.500 RESID 16 (S): CA 61.756 61.756 60.673 1.083 RESID 16 (S): CB 62.785 62.785 63.114 -0.329 RESID 16 (S): H 7.987 7.987 8.161 -0.174 RESID 17 (L): N 122.703 122.703 117.565 5.138 RESID 17 (L): HA 4.257 4.257 4.576 -0.319 RESID 17 (L): C 179.350 179.350 179.073 0.277 RESID 17 (L): CA 58.484 58.484 56.358 2.127 RESID 17 (L): CB 42.475 42.475 41.788 0.687 RESID 17 (L): H 7.728 7.728 7.434 0.294 RESID 18 (L): N 116.536 116.536 120.745 -4.209 RESID 18 (L): HA 4.231 4.231 4.299 -0.068 RESID 18 (L): C 178.556 178.556 179.041 -0.485 RESID 18 (L): CA 57.275 57.275 57.883 -0.608 RESID 18 (L): CB 41.716 41.716 41.007 0.709 RESID 18 (L): H 8.367 8.367 9.063 -0.696 RESID 19 (T): N 111.172 111.172 112.257 -1.085 RESID 19 (T): HA 4.072 4.072 3.979 0.093 RESID 19 (T): C 175.433 175.433 175.842 -0.409 RESID 19 (T): CA 65.421 65.421 65.362 0.059 RESID 19 (T): CB 69.541 69.541 67.982 1.559 RESID 19 (T): H 7.926 7.926 7.754 0.172 RESID 20 (K): N 117.696 117.696 119.249 -1.553 RESID 20 (K): HA 4.351 4.351 4.056 0.295 RESID 20 (K): C 176.229 176.229 177.282 -1.053 RESID 20 (K): CA 56.514 56.514 57.200 -0.686 RESID 20 (K): CB 32.349 32.349 32.393 -0.044 RESID 20 (K): H 7.350 7.350 7.694 -0.344 RESID 21 (W): N 123.258 123.258 121.770 1.488 RESID 21 (W): HA 4.768 4.768 3.585 1.183 RESID 21 (W): C 177.333 177.333 177.389 -0.056 RESID 21 (W): CA 54.466 54.466 56.214 -1.748 RESID 21 (W): CB 28.882 28.882 27.257 1.625 RESID 21 (W): H 7.710 7.710 7.741 -0.031 RESID 22 (A): N 133.336 133.336 129.787 3.549 RESID 22 (A): HA 4.146 4.146 4.034 0.112 RESID 22 (A): C 177.467 177.467 177.360 0.107 RESID 22 (A): CA 54.855 54.855 53.933 0.922 RESID 22 (A): CB 18.964 18.964 18.654 0.310 RESID 22 (A): H 9.658 9.658 8.132 1.526 RESID 23 (K): N 111.352 111.352 115.212 -3.860 RESID 23 (K): HA 4.000 4.000 4.006 -0.006 RESID 23 (K): C 175.467 175.467 175.832 -0.365 RESID 23 (K): CA 56.522 56.522 57.213 -0.691 RESID 23 (K): CB 33.306 33.306 32.096 1.210 RESID 23 (K): H 5.756 5.756 8.155 -2.399 RESID 24 (V): N 119.937 119.937 119.540 0.397 RESID 24 (V): HA 3.378 3.378 3.597 -0.219 RESID 24 (V): C 175.634 175.634 175.470 0.164 RESID 24 (V): CA 64.463 64.463 63.665 0.798 RESID 24 (V): CB 32.021 32.021 31.407 0.614 RESID 24 (V): H 7.179 7.179 7.031 0.148 RESID 25 (E): N 127.218 127.218 128.394 -1.176 RESID 25 (E): HA 4.408 4.408 4.287 0.121 RESID 25 (E): C 176.448 176.448 176.162 0.286 RESID 25 (E): CA 56.976 56.976 56.975 0.001 RESID 25 (E): CB 31.406 31.406 31.394 0.012 RESID 25 (E): H 9.017 9.017 8.738 0.279 RESID 26 (R): N 117.397 117.397 119.983 -2.586 RESID 26 (R): HA 4.527 4.527 4.532 -0.005 RESID 26 (R): C 173.508 173.508 174.303 -0.795 RESID 26 (R): CA 56.216 56.216 54.804 1.412 RESID 26 (R): CB 33.963 33.963 31.765 2.198 RESID 26 (R): H 7.521 7.521 7.442 0.079 RESID 27 (I): N 123.297 123.297 126.442 -3.145 RESID 27 (I): HA 4.681 4.681 4.302 0.379 RESID 27 (I): C 173.872 173.872 174.464 -0.592 RESID 27 (I): CA 61.090 61.090 60.486 0.604 RESID 27 (I): CB 40.685 40.685 37.783 2.902 RESID 27 (I): H 8.662 8.662 8.591 0.071 RESID 28 (Q): N 125.810 125.810 125.910 -0.100 RESID 28 (Q): HA 4.752 4.752 4.601 0.151 RESID 28 (Q): C 174.329 174.329 174.038 0.291 RESID 28 (Q): CA 54.069 54.069 53.924 0.145 RESID 28 (Q): CB 32.942 32.942 33.620 -0.678 RESID 28 (Q): H 9.282 9.282 8.896 0.386 RESID 29 (D): N 125.001 125.001 121.786 3.215 RESID 29 (D): HA 4.886 4.886 4.824 0.062 RESID 29 (D): C 175.522 175.522 174.981 0.541 RESID 29 (D): CA 55.456 55.456 52.338 3.118 RESID 29 (D): CB 41.323 41.323 43.882 -2.559 RESID 29 (D): H 8.666 8.666 8.420 0.246 RESID 30 (V): N 116.978 116.978 118.227 -1.249 RESID 30 (V): HA 4.644 4.644 4.661 -0.017 RESID 30 (V): C 175.448 175.448 174.829 0.619 RESID 30 (V): CA 59.178 59.178 59.566 -0.388 RESID 30 (V): CB 35.124 35.124 34.757 0.367 RESID 30 (V): H 7.784 7.784 8.294 -0.510 RESID 31 (Q): N 121.763 121.763 122.213 -0.450 RESID 31 (Q): HA 4.033 4.033 4.273 -0.240 RESID 31 (Q): C 176.620 176.620 175.778 0.842 RESID 31 (Q): CA 58.183 58.183 57.095 1.088 RESID 31 (Q): CB 28.042 28.042 28.047 -0.004 RESID 31 (Q): H 8.515 8.515 8.688 -0.173 RESID 32 (D): N 121.199 121.199 119.492 1.707 RESID 32 (D): HA 4.975 4.975 4.519 0.456 RESID 32 (D): C 176.998 176.998 174.928 2.070 RESID 32 (D): CA 55.528 55.528 55.095 0.433 RESID 32 (D): CB 40.659 40.659 39.349 1.310 RESID 32 (D): H 9.134 9.134 8.288 0.846 RESID 33 (G): N 106.691 106.691 102.801 3.890 RESID 33 (G): C 171.453 171.453 171.864 -0.411 RESID 33 (G): CA 47.365 47.365 45.834 1.531 RESID 33 (G): H 8.104 8.104 7.747 0.357 RESID 34 (L): N 119.801 119.801 119.693 0.108 RESID 34 (L): HA 5.283 5.283 4.665 0.618 RESID 34 (L): C 174.568 174.568 174.198 0.370 RESID 34 (L): CA 53.568 53.568 54.948 -1.380 RESID 34 (L): CB 49.272 49.272 47.195 2.077 RESID 34 (L): H 8.491 8.491 8.343 0.148 RESID 35 (Q): N 121.349 121.349 123.923 -2.574 RESID 35 (Q): HA 5.217 5.217 5.364 -0.147 RESID 35 (Q): C 174.530 174.530 174.354 0.176 RESID 35 (Q): CA 54.764 54.764 54.116 0.648 RESID 35 (Q): CB 31.480 31.480 30.482 0.998 RESID 35 (Q): H 8.992 8.992 8.835 0.157 RESID 36 (L): N 126.882 126.882 126.992 -0.110 RESID 36 (L): HA 5.358 5.358 5.352 0.006 RESID 36 (L): C 174.519 174.519 175.586 -1.067 RESID 36 (L): CA 54.931 54.931 53.154 1.777 RESID 36 (L): CB 45.251 45.251 44.588 0.663 RESID 36 (L): H 9.826 9.826 9.348 0.478 RESID 37 (D): N 122.748 122.748 122.557 0.191 RESID 37 (D): HA 5.449 5.449 4.929 0.520 RESID 37 (D): C 175.197 175.197 174.764 0.433 RESID 37 (D): CA 53.379 53.379 52.977 0.403 RESID 37 (D): CB 42.062 42.062 42.177 -0.115 RESID 37 (D): H 8.556 8.556 8.488 0.068 RESID 38 (V): N 124.835 124.835 125.206 -0.371 RESID 38 (V): HA 4.141 4.141 4.102 0.039 RESID 38 (V): C 174.081 174.081 175.060 -0.979 RESID 38 (V): CA 60.442 60.442 60.574 -0.132 RESID 38 (V): CB 34.594 34.594 32.229 2.365 RESID 38 (V): H 9.495 9.495 8.355 1.140 RESID 39 (R): N 131.221 131.221 127.103 4.118 RESID 39 (R): HA 4.516 4.516 4.657 -0.141 RESID 39 (R): C 174.144 174.144 175.854 -1.710 RESID 39 (R): CA 53.504 53.504 54.212 -0.708 RESID 39 (R): CB 28.119 28.119 29.442 -1.323 RESID 39 (R): H 9.046 9.046 8.582 0.464 RESID 40 (L): N 129.501 129.501 125.372 4.129 RESID 40 (L): HA 4.026 4.026 4.188 -0.162 RESID 40 (L): C 176.934 176.934 177.193 -0.259 RESID 40 (L): CA 57.863 57.863 56.980 0.883 RESID 40 (L): CB 43.748 43.748 42.488 1.260 RESID 40 (L): H 7.786 7.786 8.482 -0.696 RESID 41 (K): N 112.553 112.553 116.110 -3.557 RESID 41 (K): HA 4.694 4.694 4.514 0.180 RESID 41 (K): CA 54.179 54.179 55.208 -1.029 RESID 41 (K): CB 36.003 36.003 35.194 0.809 RESID 41 (K): H 8.313 8.313 7.290 1.022 RESID 42 (T): HA 3.860 3.860 4.022 -0.162 RESID 42 (T): C 174.883 174.883 173.947 0.936 RESID 42 (T): CA 66.494 66.494 65.724 0.770 RESID 42 (T): CB 68.508 68.508 69.076 -0.568 RESID 43 (D): N 114.795 114.795 116.917 -2.122 RESID 43 (D): HA 4.829 4.829 4.801 0.028 RESID 43 (D): C 176.791 176.791 174.779 2.012 RESID 43 (D): CA 52.921 52.921 53.431 -0.510 RESID 43 (D): CB 42.070 42.070 41.460 0.610 RESID 43 (D): H 7.759 7.759 8.031 -0.272 RESID 44 (T): N 115.323 115.323 115.978 -0.655 RESID 44 (T): HA 5.303 5.303 5.019 0.284 RESID 44 (T): C 171.480 171.480 173.069 -1.589 RESID 44 (T): CA 62.732 62.732 61.171 1.561 RESID 44 (T): CB 72.378 72.378 72.493 -0.115 RESID 44 (T): H 7.551 7.551 8.137 -0.586 RESID 45 (L): N 130.323 130.323 126.276 4.047 RESID 45 (L): HA 4.954 4.954 5.058 -0.104 RESID 45 (L): C 174.048 174.048 173.737 0.311 RESID 45 (L): CA 53.357 53.357 53.913 -0.556 RESID 45 (L): CB 45.735 45.735 45.969 -0.234 RESID 45 (L): H 9.590 9.590 8.618 0.972 RESID 46 (L): N 127.468 127.468 127.335 0.133 RESID 46 (L): HA 5.150 5.150 4.912 0.238 RESID 46 (L): C 173.309 173.309 174.900 -1.591 RESID 46 (L): CA 53.587 53.587 53.588 -0.001 RESID 46 (L): CB 45.122 45.122 43.768 1.354 RESID 46 (L): H 9.673 9.673 9.150 0.523 RESID 47 (E): N 131.371 131.371 127.862 3.509 RESID 47 (E): HA 5.222 5.222 4.680 0.542 RESID 47 (E): C 173.970 173.970 174.619 -0.649 RESID 47 (E): CA 54.673 54.673 56.386 -1.713 RESID 47 (E): CB 31.910 31.910 30.252 1.658 RESID 47 (E): H 9.400 9.400 8.547 0.853 RESID 48 (L): N 129.742 129.742 127.397 2.345 RESID 48 (L): HA 4.987 4.987 4.566 0.421 RESID 48 (L): C 174.115 174.115 174.974 -0.859 RESID 48 (L): CA 54.673 54.673 53.911 0.762 RESID 48 (L): CB 45.638 45.638 43.085 2.553 RESID 48 (L): H 9.433 9.433 8.930 0.503 RESID 49 (H): N 126.356 126.356 126.768 -0.412 RESID 49 (H): HA 5.420 5.420 5.611 -0.191 RESID 49 (H): C 174.293 174.293 174.650 -0.357 RESID 49 (H): CA 55.626 55.626 53.448 2.178 RESID 49 (H): CB 33.850 33.850 31.687 2.163 RESID 49 (H): H 9.575 9.575 9.328 0.247 RESID 50 (I): N 123.679 123.679 126.727 -3.048 RESID 50 (I): HA 5.246 5.246 4.707 0.539 RESID 50 (I): C 175.021 175.021 174.452 0.569 RESID 50 (I): CA 60.592 60.592 60.019 0.573 RESID 50 (I): CB 40.771 40.771 39.412 1.359 RESID 50 (I): H 8.991 8.991 8.719 0.272 RESID 51 (Y): N 126.281 126.281 125.998 0.283 RESID 51 (Y): HA 5.471 5.471 5.450 0.021 RESID 51 (Y): C 171.145 171.145 172.710 -1.565 RESID 51 (Y): CA 55.612 55.612 55.461 0.151 RESID 51 (Y): CB 41.121 41.121 41.151 -0.030 RESID 51 (Y): H 9.189 9.189 8.267 0.922 RESID 52 (Y): N 120.025 120.025 121.153 -1.128 RESID 52 (Y): HA 3.807 3.807 4.270 -0.463 RESID 52 (Y): C 173.874 173.874 173.647 0.227 RESID 52 (Y): CA 56.962 56.962 56.296 0.666 RESID 52 (Y): CB 39.544 39.544 40.407 -0.863 RESID 52 (Y): H 7.985 7.985 8.295 -0.310 RESID 53 (D): N 127.411 127.411 123.096 4.315 RESID 53 (D): HA 4.693 4.693 4.776 -0.083 RESID 53 (D): C 175.962 175.962 175.373 0.589 RESID 53 (D): CA 52.977 52.977 51.340 1.637 RESID 53 (D): CB 43.028 43.028 43.722 -0.694 RESID 53 (D): H 7.449 7.449 8.031 -0.582 RESID 54 (H): N 124.486 124.486 122.772 1.714 RESID 54 (H): HA 3.979 3.979 4.482 -0.503 RESID 54 (H): C 175.406 175.406 175.151 0.255 RESID 54 (H): CA 58.617 58.617 56.533 2.084 RESID 54 (H): CB 31.417 31.417 29.303 2.114 RESID 54 (H): H 8.512 8.512 8.738 -0.226 RESID 55 (V): N 120.625 120.625 120.439 0.186 RESID 55 (V): HA 3.536 3.536 3.798 -0.262 RESID 55 (V): C 177.379 177.379 176.483 0.896 RESID 55 (V): CA 65.174 65.174 65.986 -0.812 RESID 55 (V): CB 31.274 31.274 32.237 -0.963 RESID 55 (V): H 8.397 8.397 8.562 -0.165 RESID 56 (Y): N 115.771 115.771 115.611 0.160 RESID 56 (Y): HA 4.266 4.266 4.592 -0.326 RESID 56 (Y): C 174.645 174.645 175.281 -0.636 RESID 56 (Y): CA 58.726 58.726 57.380 1.347 RESID 56 (Y): CB 39.566 39.566 39.690 -0.124 RESID 56 (Y): H 7.641 7.641 7.606 0.035 RESID 57 (H): N 116.177 116.177 116.454 -0.277 RESID 57 (H): HA 3.747 3.747 4.142 -0.395 RESID 57 (H): C 172.860 172.860 173.139 -0.279 RESID 57 (H): CA 56.648 56.648 57.041 -0.393 RESID 57 (H): CB 25.302 25.302 27.091 -1.789 RESID 57 (H): H 7.764 7.764 7.763 0.001 RESID 58 (V): N 104.729 104.729 110.323 -5.594 RESID 58 (V): HA 4.700 4.700 4.530 0.170 RESID 58 (V): CA 56.332 56.332 58.476 -2.144 RESID 58 (V): CB 34.213 34.213 33.861 0.352 RESID 58 (V): H 6.310 6.310 7.186 -0.876 RESID 59 (P): HA 4.345 4.345 4.204 0.141 RESID 59 (P): C 174.254 174.254 175.415 -1.161 RESID 59 (P): CA 61.590 61.590 61.699 -0.109 RESID 59 (P): CB 29.776 29.776 31.467 -1.691 RESID 60 (S): N 116.530 116.530 112.966 3.564 RESID 60 (S): HA 4.899 4.899 4.727 0.172 RESID 60 (S): CA 57.691 57.691 56.698 0.993 RESID 60 (S): CB 66.483 66.483 64.810 1.673 RESID 60 (S): H 8.854 8.854 8.319 0.535 RESID 61 (I): HA 5.704 5.704 4.610 1.094 RESID 61 (I): C 176.160 176.160 173.869 2.291 RESID 61 (I): CA 59.918 59.918 60.939 -1.021 RESID 61 (I): CB 42.789 42.789 42.502 0.287 RESID 62 (K): N 123.794 123.794 127.481 -3.687 RESID 62 (K): HA 5.694 5.694 5.343 0.351 RESID 62 (K): C 174.598 174.598 174.553 0.045 RESID 62 (K): CA 54.508 54.508 55.069 -0.561 RESID 62 (K): CB 35.703 35.703 35.968 -0.265 RESID 62 (K): H 9.011 9.011 8.712 0.299 RESID 63 (F): N 116.267 116.267 121.642 -5.375 RESID 63 (F): HA 6.313 6.313 5.262 1.051 RESID 63 (F): C 173.139 173.139 173.339 -0.200 RESID 63 (F): CA 56.593 56.593 55.762 0.831 RESID 63 (F): CB 42.941 42.941 42.772 0.169 RESID 63 (F): H 9.776 9.776 8.439 1.337 RESID 64 (R): N 116.428 116.428 120.004 -3.576 RESID 64 (R): HA 4.781 4.781 4.914 -0.133 RESID 64 (R): C 173.867 173.867 175.267 -1.400 RESID 64 (R): CA 55.757 55.757 54.657 1.100 RESID 64 (R): CB 35.068 35.068 32.112 2.956 RESID 64 (R): H 9.257 9.257 8.319 0.938 RESID 65 (L): N 121.826 121.826 124.770 -2.944 RESID 65 (L): HA 5.449 5.449 4.278 1.171 RESID 65 (L): C 174.002 174.002 176.832 -2.830 RESID 65 (L): CA 53.826 53.826 56.169 -2.343 RESID 65 (L): CB 46.672 46.672 42.628 4.044 RESID 65 (L): H 9.041 9.041 8.942 0.099 RESID 66 (W): N 120.671 120.671 122.413 -1.742 RESID 66 (W): HA 5.323 5.323 5.137 0.186 RESID 66 (W): C 175.763 175.763 175.379 0.384 RESID 66 (W): CA 55.082 55.082 56.409 -1.327 RESID 66 (W): CB 33.171 33.171 33.705 -0.534 RESID 66 (W): H 9.366 9.366 8.830 0.536 RESID 67 (S): N 117.273 117.273 117.358 -0.085 RESID 67 (S): HA 5.297 5.297 5.081 0.216 RESID 67 (S): C 174.327 174.327 174.422 -0.095 RESID 67 (S): CA 56.883 56.883 56.173 0.710 RESID 67 (S): CB 65.230 65.230 63.378 1.852 RESID 67 (S): H 9.750 9.750 9.331 0.419 RESID 68 (L): N 126.002 126.002 130.599 -4.597 RESID 68 (L): HA 4.758 4.758 4.493 0.265 RESID 68 (L): C 176.022 176.022 176.614 -0.592 RESID 68 (L): CA 54.379 54.379 55.956 -1.577 RESID 68 (L): CB 43.371 43.371 42.594 0.776 RESID 68 (L): H 8.119 8.119 7.931 0.188 RESID 69 (D): N 124.828 124.828 125.729 -0.901 RESID 69 (D): HA 4.781 4.781 4.909 -0.128 RESID 69 (D): C 176.396 176.396 175.731 0.665 RESID 69 (D): CA 54.383 54.383 53.805 0.578 RESID 69 (D): CB 41.992 41.992 42.974 -0.982 RESID 69 (D): H 8.572 8.572 8.184 0.388 RESID 70 (T): N 114.913 114.913 115.783 -0.870 RESID 70 (T): HA 4.531 4.531 4.418 0.113 RESID 70 (T): C 174.451 174.451 175.148 -0.697 RESID 70 (T): CA 61.742 61.742 60.900 0.842 RESID 70 (T): CB 69.950 69.950 68.830 1.120 RESID 70 (T): H 8.403 8.403 8.551 -0.148 RESID 71 (E): N 123.605 123.605 121.521 2.084 RESID 71 (E): HA 4.241 4.241 4.130 0.111 RESID 71 (E): C 176.451 176.451 177.099 -0.648 RESID 71 (E): CA 57.207 57.207 58.923 -1.716 RESID 71 (E): CB 30.410 30.410 29.664 0.746 RESID 71 (E): H 8.542 8.542 8.629 -0.087 RESID 72 (E): N 119.641 119.641 116.691 2.950 RESID 72 (E): HA 4.111 4.111 4.371 -0.260 RESID 72 (E): C 175.577 175.577 175.324 0.253 RESID 72 (E): CA 57.097 57.097 55.971 1.127 RESID 72 (E): CB 29.343 29.343 30.093 -0.750 RESID 72 (E): H 8.503 8.503 8.218 0.285 RESID 73 (D): N 117.882 117.882 118.590 -0.708 RESID 73 (D): HA 4.571 4.571 4.344 0.227 RESID 73 (D): C 176.077 176.077 175.428 0.649 RESID 73 (D): CA 54.494 54.494 55.215 -0.721 RESID 73 (D): CB 40.938 40.938 38.840 2.098 RESID 73 (D): H 8.228 8.228 8.346 -0.118 RESID 74 (I): N 120.809 120.809 112.370 8.439 RESID 74 (I): HA 4.209 4.209 4.271 -0.062 RESID 74 (I): C 175.939 175.939 175.982 -0.043 RESID 74 (I): CA 61.326 61.326 60.337 0.989 RESID 74 (I): CB 38.669 38.669 38.544 0.125 RESID 74 (I): H 8.089 8.089 8.095 -0.006 RESID 75 (S): N 119.402 119.402 115.296 4.106 RESID 75 (S): HA 4.652 4.652 4.251 0.401 RESID 75 (S): C 174.313 174.313 174.149 0.164 RESID 75 (S): CA 58.778 58.778 58.574 0.204 RESID 75 (S): CB 63.860 63.860 62.680 1.180 RESID 75 (S): H 8.449 8.449 8.146 0.303 RESID 76 (S): N 118.644 118.644 115.279 3.365 RESID 76 (S): HA 4.588 4.588 4.511 0.077 RESID 76 (S): C 173.094 173.094 173.257 -0.163 RESID 76 (S): CA 57.772 57.772 58.363 -0.591 RESID 76 (S): CB 64.461 64.461 64.227 0.234 RESID 76 (S): H 8.280 8.280 7.687 0.593 RESID 77 (L): N 123.896 123.896 114.606 9.290 RESID 77 (L): HA 4.998 4.998 5.165 -0.167 RESID 77 (L): C 177.081 177.081 175.357 1.724 RESID 77 (L): CA 55.008 55.008 54.430 0.578 RESID 77 (L): CB 44.021 44.021 45.422 -1.401 RESID 77 (L): H 7.981 7.981 8.218 -0.237 RESID 78 (R): N 123.195 123.195 120.433 2.762 RESID 78 (R): HA 4.959 4.959 4.798 0.161 RESID 78 (R): C 174.994 174.994 174.486 0.508 RESID 78 (R): CA 54.664 54.664 55.181 -0.517 RESID 78 (R): CB 33.280 33.280 33.322 -0.042 RESID 78 (R): H 9.013 9.013 8.250 0.763 RESID 79 (L): N 128.388 128.388 126.455 1.933 RESID 79 (L): HA 3.778 3.778 3.810 -0.032 RESID 79 (L): C 177.216 177.216 175.981 1.235 RESID 79 (L): CA 56.049 56.049 55.855 0.194 RESID 79 (L): CB 42.285 42.285 41.923 0.362 RESID 79 (L): H 8.807 8.807 8.696 0.111 RESID 80 (L): N 127.521 127.521 128.312 -0.791 RESID 80 (L): HA 4.563 4.563 4.623 -0.060 RESID 80 (L): C 176.354 176.354 176.221 0.133 RESID 80 (L): CA 54.161 54.161 54.608 -0.447 RESID 80 (L): CB 43.410 43.410 43.304 0.106 RESID 80 (L): H 8.478 8.478 8.318 0.160 RESID 81 (T): N 121.108 121.108 113.199 7.909 RESID 81 (T): HA 4.391 4.391 5.059 -0.668 RESID 81 (T): C 173.678 173.678 173.552 0.126 RESID 81 (T): CA 61.112 61.112 61.174 -0.062 RESID 81 (T): CB 68.941 68.941 69.899 -0.958 RESID 81 (T): H 8.735 8.735 8.061 0.674 RESID 82 (L): N 125.276 125.276 123.748 1.528 RESID 82 (L): HA 4.771 4.771 4.937 -0.166 RESID 82 (L): C 177.192 177.192 175.303 1.889 RESID 82 (L): CA 53.414 53.414 53.202 0.212 RESID 82 (L): CB 44.525 44.525 44.608 -0.083 RESID 82 (L): H 7.985 7.985 8.162 -0.177 RESID 83 (S): N 118.590 118.590 115.194 3.396 RESID 83 (S): HA 4.591 4.591 4.430 0.161 RESID 83 (S): C 174.317 174.317 175.216 -0.899 RESID 83 (S): CA 57.202 57.202 58.699 -1.497 RESID 83 (S): CB 65.345 65.345 63.925 1.420 RESID 83 (S): H 9.214 9.214 8.737 0.477 RESID 84 (D): N 121.149 121.149 119.832 1.317 RESID 84 (D): HA 4.343 4.343 4.430 -0.087 RESID 84 (D): C 178.027 178.027 178.263 -0.236 RESID 84 (D): CA 58.791 58.791 57.191 1.600 RESID 84 (D): CB 41.986 41.986 40.175 1.811 RESID 84 (D): H 9.014 9.014 8.751 0.263 RESID 85 (S): N 111.874 111.874 115.477 -3.603 RESID 85 (S): HA 4.110 4.110 4.234 -0.124 RESID 85 (S): C 177.696 177.696 176.419 1.277 RESID 85 (S): CA 61.560 61.560 61.092 0.468 RESID 85 (S): CB 62.355 62.355 62.589 -0.234 RESID 85 (S): H 8.467 8.467 8.341 0.126 RESID 86 (E): N 122.948 122.948 119.218 3.730 RESID 86 (E): HA 4.077 4.077 4.156 -0.079 RESID 86 (E): C 180.335 180.335 178.075 2.260 RESID 86 (E): CA 59.036 59.036 58.727 0.309 RESID 86 (E): CB 30.819 30.819 29.363 1.456 RESID 86 (E): H 7.660 7.660 8.473 -0.813 RESID 87 (L): N 122.341 122.341 120.543 1.798 RESID 87 (L): HA 3.883 3.883 4.208 -0.325 RESID 87 (L): C 178.818 178.818 178.048 0.770 RESID 87 (L): CA 58.074 58.074 57.085 0.989 RESID 87 (L): CB 42.371 42.371 42.261 0.110 RESID 87 (L): H 8.878 8.878 7.547 1.331 RESID 88 (R): N 115.874 115.874 118.951 -3.077 RESID 88 (R): HA 4.126 4.126 4.073 0.053 RESID 88 (R): C 176.552 176.552 177.617 -1.065 RESID 88 (R): CA 58.720 58.720 57.855 0.865 RESID 88 (R): CB 29.785 29.785 29.657 0.128 RESID 88 (R): H 7.956 7.956 8.318 -0.362 RESID 89 (S): N 112.295 112.295 113.214 -0.919 RESID 89 (S): HA 4.565 4.565 4.248 0.317 RESID 89 (S): C 174.817 174.817 175.474 -0.657 RESID 89 (S): CA 60.043 60.043 60.642 -0.598 RESID 89 (S): CB 63.858 63.858 63.147 0.711 RESID 89 (S): H 7.481 7.481 7.496 -0.015 RESID 90 (I): N 116.577 116.577 114.674 1.903 RESID 90 (I): HA 4.438 4.438 4.326 0.112 RESID 90 (I): C 174.636 174.636 175.627 -0.991 RESID 90 (I): CA 62.262 62.262 61.514 0.748 RESID 90 (I): CB 40.609 40.609 39.151 1.458 RESID 90 (I): H 7.372 7.372 7.398 -0.026 RESID 91 (L): N 119.723 119.723 119.548 0.175 RESID 91 (L): HA 4.641 4.641 4.357 0.284 RESID 91 (L): C 175.178 175.178 176.194 -1.016 RESID 91 (L): CA 52.813 52.813 54.250 -1.437 RESID 91 (L): CB 43.673 43.673 42.621 1.052 RESID 91 (L): H 7.900 7.900 7.628 0.272 RESID 92 (N): N 119.687 119.687 120.167 -0.480 RESID 92 (N): HA 4.983 4.983 4.870 0.113 RESID 92 (N): C 174.978 174.978 174.832 0.146 RESID 92 (N): CA 51.371 51.371 52.069 -0.699 RESID 92 (N): CB 37.731 37.731 38.528 -0.797 RESID 92 (N): H 8.916 8.916 8.424 0.492 RESID 93 (L): N 121.052 121.052 122.766 -1.714 RESID 93 (L): HA 3.946 3.946 4.233 -0.287 RESID 93 (L): C 177.367 177.367 178.169 -0.802 RESID 93 (L): CA 57.051 57.051 57.139 -0.088 RESID 93 (L): CB 42.772 42.772 42.014 0.758 RESID 93 (L): H 8.172 8.172 8.374 -0.202 RESID 94 (G): N 105.340 105.340 106.899 -1.559 RESID 94 (G): C 176.133 176.133 175.682 0.451 RESID 94 (G): CA 47.349 47.349 47.004 0.345 RESID 94 (G): H 8.281 8.281 8.384 -0.103 RESID 95 (T): N 117.040 117.040 119.171 -2.131 RESID 95 (T): HA 4.242 4.242 4.278 -0.036 RESID 95 (T): C 175.349 175.349 175.467 -0.118 RESID 95 (T): CA 61.859 61.859 62.414 -0.555 RESID 95 (T): CB 68.399 68.399 69.166 -0.767 RESID 95 (T): H 8.419 8.419 8.038 0.381 RESID 96 (F): N 122.590 122.590 121.089 1.501 RESID 96 (F): HA 4.722 4.722 4.342 0.380 RESID 96 (F): C 174.704 174.704 175.440 -0.736 RESID 96 (F): CA 58.599 58.599 60.156 -1.557 RESID 96 (F): CB 39.149 39.149 39.724 -0.575 RESID 96 (F): H 8.517 8.517 8.261 0.256 RESID 97 (S): N 114.201 114.201 113.307 0.894 RESID 97 (S): HA 4.859 4.859 4.736 0.123 RESID 97 (S): C 173.002 173.002 172.214 0.788 RESID 97 (S): CA 57.346 57.346 58.312 -0.966 RESID 97 (S): CB 65.739 65.739 66.302 -0.563 RESID 97 (S): H 9.129 9.129 8.461 0.668 RESID 98 (V): N 120.191 120.191 120.310 -0.119 RESID 98 (V): HA 5.519 5.519 4.815 0.704 RESID 98 (V): C 175.574 175.574 174.827 0.747 RESID 98 (V): CA 59.390 59.390 60.513 -1.123 RESID 98 (V): CB 35.426 35.426 36.113 -0.687 RESID 98 (V): H 8.655 8.655 8.409 0.246 RESID 99 (T): N 120.623 120.623 124.039 -3.416 RESID 99 (T): HA 4.729 4.729 4.714 0.015 RESID 99 (T): C 172.605 172.605 173.065 -0.460 RESID 99 (T): CA 61.114 61.114 61.764 -0.650 RESID 99 (T): CB 71.850 71.850 70.552 1.298 RESID 99 (T): H 8.997 8.997 8.678 0.319 RESID 100 (L): N 127.613 127.613 130.840 -3.227 RESID 100 (L): HA 4.949 4.949 4.799 0.150 RESID 100 (L): C 176.666 176.666 175.888 0.778 RESID 100 (L): CA 54.689 54.689 55.206 -0.517 RESID 100 (L): CB 43.166 43.166 43.060 0.106 RESID 100 (L): H 8.766 8.766 8.908 -0.142 RESID 101 (S): N 119.771 119.771 120.464 -0.693 RESID 101 (S): HA 4.749 4.749 5.038 -0.289 RESID 101 (S): C 173.477 173.477 172.241 1.236 RESID 101 (S): CA 57.514 57.514 57.521 -0.007 RESID 101 (S): CB 65.024 65.024 65.600 -0.576 RESID 101 (S): H 8.926 8.926 9.281 -0.355 RESID 102 (T): N 117.853 117.853 113.816 4.037 RESID 102 (T): HA 4.618 4.618 4.332 0.286 RESID 102 (T): C 174.020 174.020 173.622 0.398 RESID 102 (T): CA 61.991 61.991 59.732 2.259 RESID 102 (T): CB 69.972 69.972 71.022 -1.050 RESID 102 (T): H 8.409 8.409 8.150 0.259 RESID 103 (D): N 125.295 125.295 120.847 4.448 RESID 103 (D): HA 4.708 4.708 5.125 -0.417 RESID 103 (D): C 176.908 176.908 178.394 -1.486 RESID 103 (D): CA 53.559 53.559 52.450 1.109 RESID 103 (D): CB 42.245 42.245 42.999 -0.754 RESID 103 (D): H 8.598 8.598 7.773 0.825 RESID 104 (M): N 122.470 122.470 119.495 2.975 RESID 104 (M): HA 4.270 4.270 4.201 0.069 RESID 104 (M): C 177.354 177.354 177.046 0.308 RESID 104 (M): CA 57.300 57.300 58.913 -1.613 RESID 104 (M): CB 32.108 32.108 32.279 -0.171 RESID 104 (M): H 8.719 8.719 8.674 0.045 RESID 105 (E): N 118.752 118.752 119.786 -1.034 RESID 105 (E): HA 4.236 4.236 4.143 0.093 RESID 105 (E): C 177.172 177.172 176.908 0.264 RESID 105 (E): CA 57.729 57.729 57.363 0.366 RESID 105 (E): CB 29.776 29.776 29.663 0.113 RESID 105 (E): H 8.306 8.306 7.888 0.418 RESID 106 (M): N 116.736 116.736 115.874 0.862 RESID 106 (M): HA 4.329 4.329 4.076 0.253 RESID 106 (M): C 176.319 176.319 175.386 0.933 RESID 106 (M): CA 55.514 55.514 56.512 -0.998 RESID 106 (M): CB 31.566 31.566 31.850 -0.284 RESID 106 (M): H 8.206 8.206 7.901 0.305 RESID 107 (K): N 117.661 117.661 118.187 -0.526 RESID 107 (K): HA 4.086 4.086 4.414 -0.328 RESID 107 (K): C 176.049 176.049 175.797 0.252 RESID 107 (K): CA 57.100 57.100 56.886 0.214 RESID 107 (K): CB 30.890 30.890 33.100 -2.211 RESID 107 (K): H 8.382 8.382 8.080 0.302 RESID 108 (S): N 113.019 113.019 116.444 -3.425 RESID 108 (S): HA 4.566 4.566 4.632 -0.066 RESID 108 (S): C 172.969 172.969 172.418 0.551 RESID 108 (S): CA 56.997 56.997 57.784 -0.787 RESID 108 (S): CB 65.035 65.035 64.917 0.118 RESID 108 (S): H 7.892 7.892 7.735 0.157 RESID 109 (V): N 121.915 121.915 125.346 -3.431 RESID 109 (V): HA 4.402 4.402 3.866 0.536 RESID 109 (V): C 174.706 174.706 175.120 -0.414 RESID 109 (V): CA 61.974 61.974 60.985 0.989 RESID 109 (V): CB 33.080 33.080 33.112 -0.032 RESID 109 (V): H 7.878 7.878 8.342 -0.464 RESID 110 (Y): N 122.247 122.247 121.748 0.499 RESID 110 (Y): HA 4.336 4.336 4.623 -0.287 RESID 110 (Y): C 173.915 173.915 173.422 0.493 RESID 110 (Y): CA 57.263 57.263 54.548 2.715 RESID 110 (Y): CB 43.222 43.222 40.121 3.101 RESID 110 (Y): H 8.317 8.317 8.425 -0.108 RESID 111 (Y): N 117.096 117.096 117.543 -0.447 RESID 111 (Y): HA 4.869 4.869 4.729 0.140 RESID 111 (Y): C 175.418 175.418 174.658 0.760 RESID 111 (Y): CA 57.183 57.183 56.584 0.599 RESID 111 (Y): CB 38.681 38.681 39.188 -0.507 RESID 111 (Y): H 8.690 8.690 8.853 -0.163 RESID 112 (Y): N 120.208 120.208 123.996 -3.788 RESID 112 (Y): HA 4.939 4.939 4.963 -0.024 RESID 112 (Y): C 176.674 176.674 176.185 0.489 RESID 112 (Y): CA 57.567 57.567 57.474 0.093 RESID 112 (Y): CB 39.924 39.924 39.269 0.655 RESID 112 (Y): H 9.374 9.374 8.870 0.504 RESID 113 (I): N 121.490 121.490 124.444 -2.954 RESID 113 (I): HA 4.821 4.821 3.967 0.854 RESID 113 (I): C 176.329 176.329 176.792 -0.463 RESID 113 (I): CA 60.039 60.039 60.917 -0.878 RESID 113 (I): CB 36.965 36.965 37.448 -0.483 RESID 113 (I): H 8.076 8.076 8.996 -0.920 RESID 114 (N): N 129.212 129.212 126.599 2.613 RESID 114 (N): HA 4.701 4.701 4.720 -0.019 RESID 114 (N): C 175.914 175.914 174.445 1.469 RESID 114 (N): CA 55.022 55.022 53.779 1.242 RESID 114 (N): CB 38.549 38.549 38.056 0.493 RESID 114 (N): H 8.959 8.959 8.982 -0.023 RESID 115 (N): N 121.613 121.613 121.161 0.452 RESID 115 (N): HA 4.869 4.869 5.256 -0.387 RESID 115 (N): C 178.040 178.040 174.482 3.558 RESID 115 (N): CA 52.780 52.780 51.753 1.027 RESID 115 (N): CB 39.096 39.096 37.718 1.378 RESID 115 (N): H 8.464 8.464 8.146 0.318 RESID 116 (C): N 120.777 120.777 116.956 3.821 RESID 116 (C): HA 3.744 3.744 4.077 -0.333 RESID 116 (C): C 174.635 174.635 175.320 -0.685 RESID 116 (C): CA 60.087 60.087 58.327 1.760 RESID 116 (C): CB 27.456 27.456 29.416 -1.960 RESID 116 (C): H 8.256 8.256 7.783 0.473 RESID 117 (D): N 119.926 119.926 121.418 -1.492 RESID 117 (D): HA 4.899 4.899 4.760 0.139 RESID 117 (D): C 176.225 176.225 177.266 -1.041 RESID 117 (D): CA 53.410 53.410 54.989 -1.579 RESID 117 (D): CB 40.174 40.174 40.387 -0.213 RESID 117 (D): H 8.420 8.420 8.352 0.068 RESID 118 (T): N 116.185 116.185 115.989 0.196 RESID 118 (T): HA 4.315 4.315 4.295 0.020 RESID 118 (T): C 175.349 175.349 176.476 -1.127 RESID 118 (T): CA 66.029 66.029 67.625 -1.596 RESID 118 (T): CB 69.654 69.654 69.200 0.454 RESID 118 (T): H 7.712 7.712 8.046 -0.334 RESID 119 (D): N 120.938 120.938 120.413 0.525 RESID 119 (D): HA 4.533 4.533 4.589 -0.056 RESID 119 (D): C 177.991 177.991 176.677 1.314 RESID 119 (D): CA 56.906 56.906 57.244 -0.338 RESID 119 (D): CB 40.937 40.937 40.599 0.338 RESID 119 (D): H 8.730 8.730 8.749 -0.019 RESID 120 (A): N 122.818 122.818 118.218 4.600 RESID 120 (A): HA 4.178 4.178 4.315 -0.137 RESID 120 (A): C 178.787 178.787 178.019 0.768 RESID 120 (A): CA 53.891 53.891 53.411 0.480 RESID 120 (A): CB 18.471 18.471 18.625 -0.154 RESID 120 (A): H 8.033 8.033 8.347 -0.314 RESID 121 (N): N 116.085 116.085 116.926 -0.841 RESID 121 (N): HA 4.634 4.634 4.669 -0.035 RESID 121 (N): C 176.235 176.235 176.869 -0.634 RESID 121 (N): CA 54.496 54.496 55.308 -0.812 RESID 121 (N): CB 38.889 38.889 39.477 -0.588 RESID 121 (N): H 8.128 8.128 7.928 0.200 RESID 122 (V): N 117.803 117.803 117.702 0.101 RESID 122 (V): HA 3.962 3.962 3.933 0.029 RESID 122 (V): C 176.973 176.973 177.005 -0.032 RESID 122 (V): CA 63.916 63.916 63.754 0.162 RESID 122 (V): CB 32.895 32.895 32.140 0.755 RESID 122 (V): H 8.262 8.262 8.224 0.038 RESID 123 (G): N 110.472 110.472 107.542 2.930 RESID 123 (G): C 174.107 174.107 175.058 -0.951 RESID 123 (G): CA 45.401 45.401 46.604 -1.203 RESID 123 (G): H 8.172 8.172 8.641 -0.469 RESID 124 (S): N 113.065 113.065 115.299 -2.234 RESID 124 (S): HA 4.529 4.529 4.392 0.137 RESID 124 (S): C 174.664 174.664 173.951 0.713 RESID 124 (S): CA 58.981 58.981 60.210 -1.229 RESID 124 (S): CB 64.492 64.492 64.121 0.371 RESID 124 (S): H 8.139 8.139 8.368 -0.229 RESID 125 (D): N 121.312 121.312 118.126 3.186 RESID 125 (D): HA 4.707 4.707 4.925 -0.218 RESID 125 (D): C 177.029 177.029 175.084 1.945 RESID 125 (D): CA 54.232 54.232 54.024 0.208 RESID 125 (D): CB 40.878 40.878 43.556 -2.678 RESID 125 (D): H 8.146 8.146 8.434 -0.288 RESID 126 (V): N 123.444 123.444 123.790 -0.346 RESID 126 (V): HA 3.826 3.826 3.740 0.086 RESID 126 (V): C 177.304 177.304 177.486 -0.182 RESID 126 (V): CA 65.899 65.899 65.218 0.681 RESID 126 (V): CB 32.222 32.222 32.199 0.023 RESID 126 (V): H 8.474 8.474 8.474 -0.000 RESID 127 (E): N 120.874 120.874 120.297 0.577 RESID 127 (E): HA 3.933 3.933 4.163 -0.230 RESID 127 (E): CA 58.660 58.660 59.438 -0.778 RESID 127 (E): CB 29.080 29.080 29.628 -0.548 RESID 127 (E): H 8.504 8.504 8.653 -0.149 RESID 128 (H): HA 4.749 4.749 4.926 -0.177 RESID 128 (H): C 174.898 174.898 174.160 0.738 RESID 128 (H): CA 56.448 56.448 54.588 1.860 RESID 128 (H): CB 29.045 29.045 29.449 -0.404 RESID 129 (Y): N 122.615 122.615 122.974 -0.359 RESID 129 (Y): HA 4.000 4.000 4.386 -0.386 RESID 129 (Y): C 178.544 178.544 176.450 2.094 RESID 129 (Y): CA 62.108 62.108 61.915 0.193 RESID 129 (Y): CB 39.542 39.542 39.053 0.489 RESID 129 (Y): H 8.118 8.118 7.593 0.525 RESID 130 (L): N 116.037 116.037 117.949 -1.912 RESID 130 (L): HA 4.349 4.349 4.232 0.117 RESID 130 (L): C 179.368 179.368 179.201 0.167 RESID 130 (L): CA 58.816 58.816 58.099 0.717 RESID 130 (L): CB 41.369 41.369 40.729 0.640 RESID 130 (L): H 9.092 9.092 8.766 0.326 RESID 131 (T): N 113.629 113.629 111.534 2.095 RESID 131 (T): HA 4.007 4.007 4.269 -0.263 RESID 131 (T): C 177.255 177.255 176.393 0.862 RESID 131 (T): CA 66.505 66.505 65.463 1.042 RESID 131 (T): CB 68.052 68.052 69.020 -0.968 RESID 131 (T): H 8.129 8.129 7.479 0.650 RESID 132 (R): N 124.720 124.720 121.713 3.007 RESID 132 (R): HA 4.116 4.116 4.049 0.067 RESID 132 (R): C 178.921 178.921 177.529 1.392 RESID 132 (R): CA 60.037 60.037 58.530 1.507 RESID 132 (R): CB 30.274 30.274 29.951 0.323 RESID 132 (R): H 8.187 8.187 7.754 0.433 RESID 133 (W): N 120.307 120.307 119.325 0.982 RESID 133 (W): HA 4.227 4.227 4.489 -0.262 RESID 133 (W): C 177.823 177.823 177.279 0.544 RESID 133 (W): CA 62.470 62.470 59.665 2.805 RESID 133 (W): CB 28.755 28.755 30.381 -1.626 RESID 133 (W): H 9.167 9.167 8.235 0.932 RESID 134 (I): N 117.595 117.595 121.036 -3.441 RESID 134 (I): HA 3.583 3.583 3.071 0.512 RESID 134 (I): C 176.333 176.333 177.697 -1.364 RESID 134 (I): CA 60.708 60.708 64.049 -3.341 RESID 134 (I): CB 37.133 37.133 38.172 -1.039 RESID 134 (I): H 9.000 9.000 8.049 0.951 RESID 135 (S): N 116.548 116.548 113.861 2.687 RESID 135 (S): HA 3.931 3.931 3.904 0.027 RESID 135 (S): C 174.339 174.339 176.427 -2.088 RESID 135 (S): CA 62.535 62.535 61.124 1.411 RESID 135 (S): CB 62.820 62.820 62.823 -0.003 RESID 135 (S): H 7.592 7.592 8.170 -0.578 RESID 136 (L): N 119.693 119.693 122.203 -2.510 RESID 136 (L): HA 4.197 4.197 3.975 0.222 RESID 136 (L): C 178.376 178.376 178.700 -0.324 RESID 136 (L): CA 57.116 57.116 57.681 -0.565 RESID 136 (L): CB 42.988 42.988 42.259 0.729 RESID 136 (L): H 7.247 7.247 7.827 -0.580 RESID 137 (Y): N 116.295 116.295 116.745 -0.450 RESID 137 (Y): HA 3.644 3.644 3.727 -0.083 RESID 137 (Y): C 178.142 178.142 178.304 -0.162 RESID 137 (Y): CA 61.396 61.396 60.769 0.627 RESID 137 (Y): CB 37.907 37.907 37.679 0.228 RESID 137 (Y): H 8.057 8.057 7.774 0.283 RESID 138 (I): N 117.755 117.755 121.991 -4.236 RESID 138 (I): HA 3.818 3.818 3.672 0.146 RESID 138 (I): C 176.943 176.943 176.608 0.335 RESID 138 (I): CA 61.684 61.684 62.807 -1.123 RESID 138 (I): CB 36.768 36.768 37.370 -0.602 RESID 138 (I): H 8.371 8.371 8.710 -0.339 RESID 139 (R): N 118.103 118.103 118.486 -0.383 RESID 139 (R): HA 4.075 4.075 4.261 -0.186 RESID 139 (R): C 176.776 176.776 177.391 -0.615 RESID 139 (R): CA 57.529 57.529 58.273 -0.744 RESID 139 (R): CB 29.841 29.841 29.970 -0.129 RESID 139 (R): H 6.762 6.762 7.397 -0.635 RESID 140 (I): N 117.603 117.603 117.875 -0.272 RESID 140 (I): HA 3.771 3.771 3.999 -0.228 RESID 140 (I): C 176.448 176.448 176.340 0.108 RESID 140 (I): CA 63.370 63.370 62.661 0.709 RESID 140 (I): CB 38.819 38.819 38.008 0.811 RESID 140 (I): H 7.056 7.056 7.846 -0.790 RESID 141 (F): N 114.969 114.969 118.440 -3.471 RESID 141 (F): HA 4.394 4.394 4.606 -0.212 RESID 141 (F): C 175.503 175.503 175.468 0.035 RESID 141 (F): CA 58.126 58.126 59.289 -1.163 RESID 141 (F): CB 40.438 40.438 41.463 -1.025 RESID 141 (F): H 7.287 7.287 7.829 -0.542 RESID 142 (D): N 116.492 116.492 119.400 -2.908 RESID 142 (D): HA 4.745 4.745 4.923 -0.178 RESID 142 (D): C 175.131 175.131 175.539 -0.408 RESID 142 (D): CA 54.013 54.013 53.742 0.271 RESID 142 (D): CB 42.996 42.996 43.046 -0.050 RESID 142 (D): H 7.697 7.697 8.156 -0.459 RESID 143 (L): N 126.435 126.435 126.131 0.304 RESID 143 (L): HA 4.186 4.186 4.344 -0.158 RESID 143 (L): C 177.297 177.297 176.604 0.693 RESID 143 (L): CA 56.940 56.940 55.244 1.696 RESID 143 (L): CB 42.609 42.609 41.921 0.688 RESID 143 (L): H 8.790 8.790 8.777 0.013 RESID 144 (N): N 114.711 114.711 116.364 -1.653 RESID 144 (N): HA 4.823 4.823 4.782 0.041 RESID 144 (N): C 174.879 174.879 174.597 0.282 RESID 144 (N): CA 53.151 53.151 54.109 -0.958 RESID 144 (N): CB 39.695 39.695 40.118 -0.423 RESID 144 (N): H 8.569 8.569 8.307 0.262 RESID 145 (F): N 121.472 121.472 122.256 -0.784 RESID 145 (F): HA 4.509 4.509 4.636 -0.127 RESID 145 (F): C 173.397 173.397 173.527 -0.130 RESID 145 (F): CA 57.895 57.895 56.363 1.532 RESID 145 (F): CB 38.987 38.987 39.563 -0.576 RESID 145 (F): H 7.214 7.214 7.411 -0.197 RESID 146 (V): N 128.813 128.813 124.849 3.964 RESID 146 (V): HA 4.072 4.072 4.312 -0.240 RESID 146 (V): CA 58.698 58.698 57.607 1.091 RESID 146 (V): CB 33.469 33.469 30.840 2.628 RESID 146 (V): H 7.666 7.666 8.226 -0.560 N HA C CA CB H RESID 2 (L): -1.041 0.286 0.539 -1.133 1.008 1.254 RESID 3 (T): 2.783 -0.020 -1.625 0.424 0.879 0.954 RESID 4 (L): 2.312 0.296 ----- 1.176 -0.235 0.270 RESID 5 (P): ----- 0.009 2.199 1.396 -0.020 ----- RESID 6 (E): 0.638 -0.222 0.808 0.494 -0.049 -0.832 RESID 7 (Y): 1.067 -0.442 -0.699 1.818 -1.014 0.573 RESID 8 (N): -0.540 0.280 2.395 0.460 0.558 0.584 RESID 9 (E): 1.162 -0.029 0.989 -0.136 0.140 -0.382 RESID 10 (Q): -0.818 0.035 1.006 0.833 2.071 -0.035 RESID 11 (I): 2.799 0.119 ----- -2.426 -1.080 0.712 RESID 12 (P): ----- -0.211 2.459 2.287 -0.076 ----- RESID 13 (N): -1.283 -0.110 0.899 1.029 -0.624 -0.119 RESID 14 (V): -0.497 -0.024 -0.210 -1.377 -0.542 -0.106 RESID 15 (R): 1.911 -0.389 -0.144 1.146 0.662 1.168 RESID 16 (S): -1.584 -0.102 1.500 1.083 -0.329 -0.174 RESID 17 (L): 5.138 -0.319 0.277 2.127 0.687 0.294 RESID 18 (L): -4.209 -0.068 -0.485 -0.608 0.709 -0.696 RESID 19 (T): -1.085 0.093 -0.409 0.059 1.559 0.172 RESID 20 (K): -1.553 0.295 -1.053 -0.686 -0.044 -0.344 RESID 21 (W): 1.488 1.183 -0.056 -1.748 1.625 -0.031 RESID 22 (A): 3.549 0.112 0.107 0.922 0.310 1.526 RESID 23 (K): -3.860 -0.006 -0.365 -0.691 1.210 -2.399 RESID 24 (V): 0.397 -0.219 0.164 0.798 0.614 0.148 RESID 25 (E): -1.176 0.121 0.286 0.001 0.012 0.279 RESID 26 (R): -2.586 -0.005 -0.795 1.412 2.198 0.079 RESID 27 (I): -3.145 0.379 -0.592 0.604 2.902 0.071 RESID 28 (Q): -0.100 0.151 0.291 0.145 -0.678 0.386 RESID 29 (D): 3.215 0.062 0.541 3.118 -2.559 0.246 RESID 30 (V): -1.249 -0.017 0.619 -0.388 0.367 -0.510 RESID 31 (Q): -0.450 -0.240 0.842 1.088 -0.004 -0.173 RESID 32 (D): 1.707 0.456 2.070 0.433 1.310 0.846 RESID 33 (G): 3.890 ----- -0.411 1.531 ----- 0.357 RESID 34 (L): 0.108 0.618 0.370 -1.380 2.077 0.148 RESID 35 (Q): -2.574 -0.147 0.176 0.648 0.998 0.157 RESID 36 (L): -0.110 0.006 -1.067 1.777 0.663 0.478 RESID 37 (D): 0.191 0.520 0.433 0.403 -0.115 0.068 RESID 38 (V): -0.371 0.039 -0.979 -0.132 2.365 1.140 RESID 39 (R): 4.118 -0.141 -1.710 -0.708 -1.323 0.464 RESID 40 (L): 4.129 -0.162 -0.259 0.883 1.260 -0.696 RESID 41 (K): -3.557 0.180 ----- -1.029 0.809 1.022 RESID 42 (T): ----- -0.162 0.936 0.770 -0.568 ----- RESID 43 (D): -2.122 0.028 2.012 -0.510 0.610 -0.272 RESID 44 (T): -0.655 0.284 -1.589 1.561 -0.115 -0.586 RESID 45 (L): 4.047 -0.104 0.311 -0.556 -0.234 0.972 RESID 46 (L): 0.133 0.238 -1.591 -0.001 1.354 0.523 RESID 47 (E): 3.509 0.542 -0.649 -1.713 1.658 0.853 RESID 48 (L): 2.345 0.421 -0.859 0.762 2.553 0.503 RESID 49 (H): -0.412 -0.191 -0.357 2.178 2.163 0.247 RESID 50 (I): -3.048 0.539 0.569 0.573 1.359 0.272 RESID 51 (Y): 0.283 0.021 -1.565 0.151 -0.030 0.922 RESID 52 (Y): -1.128 -0.463 0.227 0.666 -0.863 -0.310 RESID 53 (D): 4.315 -0.083 0.589 1.637 -0.694 -0.582 RESID 54 (H): 1.714 -0.503 0.255 2.084 2.114 -0.226 RESID 55 (V): 0.186 -0.262 0.896 -0.812 -0.963 -0.165 RESID 56 (Y): 0.160 -0.326 -0.636 1.347 -0.124 0.035 RESID 57 (H): -0.277 -0.395 -0.279 -0.393 -1.789 0.001 RESID 58 (V): -5.594 0.170 ----- -2.144 0.352 -0.876 RESID 59 (P): ----- 0.141 -1.161 -0.109 -1.691 ----- RESID 60 (S): 3.564 0.172 ----- 0.993 1.673 0.535 RESID 61 (I): ----- 1.094 2.291 -1.021 0.287 ----- RESID 62 (K): -3.687 0.351 0.045 -0.561 -0.265 0.299 RESID 63 (F): -5.375 1.051 -0.200 0.831 0.169 1.337 RESID 64 (R): -3.576 -0.133 -1.400 1.100 2.956 0.938 RESID 65 (L): -2.944 1.171 -2.830 -2.343 4.044 0.099 RESID 66 (W): -1.742 0.186 0.384 -1.327 -0.534 0.536 RESID 67 (S): -0.085 0.216 -0.095 0.710 1.852 0.419 RESID 68 (L): -4.597 0.265 -0.592 -1.577 0.776 0.188 RESID 69 (D): -0.901 -0.128 0.665 0.578 -0.982 0.388 RESID 70 (T): -0.870 0.113 -0.697 0.842 1.120 -0.148 RESID 71 (E): 2.084 0.111 -0.648 -1.716 0.746 -0.087 RESID 72 (E): 2.950 -0.260 0.253 1.127 -0.750 0.285 RESID 73 (D): -0.708 0.227 0.649 -0.721 2.098 -0.118 RESID 74 (I): 8.439 -0.062 -0.043 0.989 0.125 -0.006 RESID 75 (S): 4.106 0.401 0.164 0.204 1.180 0.303 RESID 76 (S): 3.365 0.077 -0.163 -0.591 0.234 0.593 RESID 77 (L): 9.290 -0.167 1.724 0.578 -1.401 -0.237 RESID 78 (R): 2.762 0.161 0.508 -0.517 -0.042 0.763 RESID 79 (L): 1.933 -0.032 1.235 0.194 0.362 0.111 RESID 80 (L): -0.791 -0.060 0.133 -0.447 0.106 0.160 RESID 81 (T): 7.909 -0.668 0.126 -0.062 -0.958 0.674 RESID 82 (L): 1.528 -0.166 1.889 0.212 -0.083 -0.177 RESID 83 (S): 3.396 0.161 -0.899 -1.497 1.420 0.477 RESID 84 (D): 1.317 -0.087 -0.236 1.600 1.811 0.263 RESID 85 (S): -3.603 -0.124 1.277 0.468 -0.234 0.126 RESID 86 (E): 3.730 -0.079 2.260 0.309 1.456 -0.813 RESID 87 (L): 1.798 -0.325 0.770 0.989 0.110 1.331 RESID 88 (R): -3.077 0.053 -1.065 0.865 0.128 -0.362 RESID 89 (S): -0.919 0.317 -0.657 -0.598 0.711 -0.015 RESID 90 (I): 1.903 0.112 -0.991 0.748 1.458 -0.026 RESID 91 (L): 0.175 0.284 -1.016 -1.437 1.052 0.272 RESID 92 (N): -0.480 0.113 0.146 -0.699 -0.797 0.492 RESID 93 (L): -1.714 -0.287 -0.802 -0.088 0.758 -0.202 RESID 94 (G): -1.559 ----- 0.451 0.345 ----- -0.103 RESID 95 (T): -2.131 -0.036 -0.118 -0.555 -0.767 0.381 RESID 96 (F): 1.501 0.380 -0.736 -1.557 -0.575 0.256 RESID 97 (S): 0.894 0.123 0.788 -0.966 -0.563 0.668 RESID 98 (V): -0.119 0.704 0.747 -1.123 -0.687 0.246 RESID 99 (T): -3.416 0.015 -0.460 -0.650 1.298 0.319 RESID 100 (L): -3.227 0.150 0.778 -0.517 0.106 -0.142 RESID 101 (S): -0.693 -0.289 1.236 -0.007 -0.576 -0.355 RESID 102 (T): 4.037 0.286 0.398 2.259 -1.050 0.259 RESID 103 (D): 4.448 -0.417 -1.486 1.109 -0.754 0.825 RESID 104 (M): 2.975 0.069 0.308 -1.613 -0.171 0.045 RESID 105 (E): -1.034 0.093 0.264 0.366 0.113 0.418 RESID 106 (M): 0.862 0.253 0.933 -0.998 -0.284 0.305 RESID 107 (K): -0.526 -0.328 0.252 0.214 -2.211 0.302 RESID 108 (S): -3.425 -0.066 0.551 -0.787 0.118 0.157 RESID 109 (V): -3.431 0.536 -0.414 0.989 -0.032 -0.464 RESID 110 (Y): 0.499 -0.287 0.493 2.715 3.101 -0.108 RESID 111 (Y): -0.447 0.140 0.760 0.599 -0.507 -0.163 RESID 112 (Y): -3.788 -0.024 0.489 0.093 0.655 0.504 RESID 113 (I): -2.954 0.854 -0.463 -0.878 -0.483 -0.920 RESID 114 (N): 2.613 -0.019 1.469 1.242 0.493 -0.023 RESID 115 (N): 0.452 -0.387 3.558 1.027 1.378 0.318 RESID 116 (C): 3.821 -0.333 -0.685 1.760 -1.960 0.473 RESID 117 (D): -1.492 0.139 -1.041 -1.579 -0.213 0.068 RESID 118 (T): 0.196 0.020 -1.127 -1.596 0.454 -0.334 RESID 119 (D): 0.525 -0.056 1.314 -0.338 0.338 -0.019 RESID 120 (A): 4.600 -0.137 0.768 0.480 -0.154 -0.314 RESID 121 (N): -0.841 -0.035 -0.634 -0.812 -0.588 0.200 RESID 122 (V): 0.101 0.029 -0.032 0.162 0.755 0.038 RESID 123 (G): 2.930 ----- -0.951 -1.203 ----- -0.469 RESID 124 (S): -2.234 0.137 0.713 -1.229 0.371 -0.229 RESID 125 (D): 3.186 -0.218 1.945 0.208 -2.678 -0.288 RESID 126 (V): -0.346 0.086 -0.182 0.681 0.023 -0.000 RESID 127 (E): 0.577 -0.230 ----- -0.778 -0.548 -0.149 RESID 128 (H): ----- -0.177 0.738 1.860 -0.404 ----- RESID 129 (Y): -0.359 -0.386 2.094 0.193 0.489 0.525 RESID 130 (L): -1.912 0.117 0.167 0.717 0.640 0.326 RESID 131 (T): 2.095 -0.263 0.862 1.042 -0.968 0.650 RESID 132 (R): 3.007 0.067 1.392 1.507 0.323 0.433 RESID 133 (W): 0.982 -0.262 0.544 2.805 -1.626 0.932 RESID 134 (I): -3.441 0.512 -1.364 -3.341 -1.039 0.951 RESID 135 (S): 2.687 0.027 -2.088 1.411 -0.003 -0.578 RESID 136 (L): -2.510 0.222 -0.324 -0.565 0.729 -0.580 RESID 137 (Y): -0.450 -0.083 -0.162 0.627 0.228 0.283 RESID 138 (I): -4.236 0.146 0.335 -1.123 -0.602 -0.339 RESID 139 (R): -0.383 -0.186 -0.615 -0.744 -0.129 -0.635 RESID 140 (I): -0.272 -0.228 0.108 0.709 0.811 -0.790 RESID 141 (F): -3.471 -0.212 0.035 -1.163 -1.025 -0.542 RESID 142 (D): -2.908 -0.178 -0.408 0.271 -0.050 -0.459 RESID 143 (L): 0.304 -0.158 0.693 1.696 0.688 0.013 RESID 144 (N): -1.653 0.041 0.282 -0.958 -0.423 0.262 RESID 145 (F): -0.784 -0.127 -0.130 1.532 -0.576 -0.197 RESID 146 (V): 3.964 -0.240 ----- 1.091 2.628 -0.560 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 140 Average Difference: -0.235 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 149 Average Difference: -0.046 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 139 Average Difference: -0.130 +/- 1.028 ppm DATA CS_STAT_INFO CA RMS: 1.179 ppm Count: 146 Average Difference: -0.171 +/- 1.171 ppm DATA CS_STAT_INFO CB RMS: 1.170 ppm Count: 143 Average Difference: -0.265 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 140 Average Difference: -0.128 +/- 0.542 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.617 0.844 RESID 1 (M): HA 4.581 4.581 4.499 0.082 RESID 1 (M): C 175.184 175.184 175.869 -0.685 RESID 1 (M): CA 55.447 55.447 55.051 0.396 RESID 1 (M): CB 34.107 34.107 34.150 -0.043 RESID 1 (M): H 8.431 8.431 8.325 0.106 RESID 2 (L): N 123.575 123.575 125.073 -1.498 RESID 2 (L): HA 4.470 4.470 4.177 0.293 RESID 2 (L): C 176.479 176.479 176.235 0.244 RESID 2 (L): CA 54.544 54.544 55.550 -1.006 RESID 2 (L): CB 43.200 43.200 42.007 1.193 RESID 2 (L): H 8.678 8.678 7.882 0.796 RESID 3 (T): N 119.326 119.326 118.001 1.325 RESID 3 (T): HA 4.398 4.398 4.646 -0.248 RESID 3 (T): C 173.920 173.920 175.787 -1.867 RESID 3 (T): CA 61.025 61.025 60.861 0.164 RESID 3 (T): CB 71.090 71.090 69.932 1.158 RESID 3 (T): H 8.541 8.541 7.909 0.632 RESID 4 (L): N 122.107 122.107 120.176 1.931 RESID 4 (L): HA 3.288 3.288 3.750 -0.462 RESID 4 (L): CA 59.092 59.092 58.649 0.443 RESID 4 (L): CB 38.806 38.806 38.830 -0.024 RESID 4 (L): H 8.777 8.777 8.424 0.353 RESID 5 (P): HA 4.346 4.346 4.355 -0.009 RESID 5 (P): C 179.812 179.812 177.630 2.182 RESID 5 (P): CA 66.260 66.260 64.951 1.308 RESID 5 (P): CB 31.059 31.059 31.099 -0.041 RESID 6 (E): N 117.744 117.744 116.903 0.841 RESID 6 (E): HA 4.026 4.026 4.258 -0.232 RESID 6 (E): C 178.359 178.359 177.080 1.279 RESID 6 (E): CA 59.103 59.103 58.038 1.065 RESID 6 (E): CB 30.270 30.270 30.160 0.110 RESID 6 (E): H 7.088 7.088 7.929 -0.841 RESID 7 (Y): N 120.825 120.825 118.067 2.758 RESID 7 (Y): HA 3.895 3.895 4.468 -0.573 RESID 7 (Y): C 176.641 176.641 177.208 -0.567 RESID 7 (Y): CA 61.519 61.519 60.254 1.265 RESID 7 (Y): CB 37.727 37.727 39.218 -1.491 RESID 7 (Y): H 8.310 8.310 7.769 0.541 RESID 8 (N): N 118.086 118.086 118.319 -0.233 RESID 8 (N): HA 4.318 4.318 3.871 0.447 RESID 8 (N): C 179.060 179.060 177.704 1.356 RESID 8 (N): CA 55.774 55.774 55.158 0.616 RESID 8 (N): CB 38.309 38.309 37.500 0.809 RESID 8 (N): H 8.791 8.791 8.488 0.303 RESID 9 (E): N 120.057 120.057 119.693 0.364 RESID 9 (E): HA 4.113 4.113 4.163 -0.050 RESID 9 (E): C 177.853 177.853 177.243 0.610 RESID 9 (E): CA 58.506 58.506 58.586 -0.080 RESID 9 (E): CB 29.641 29.641 29.477 0.164 RESID 9 (E): H 8.013 8.013 8.393 -0.380 RESID 10 (Q): N 116.468 116.468 115.669 0.799 RESID 10 (Q): HA 4.450 4.450 4.653 -0.203 RESID 10 (Q): C 177.470 177.470 175.978 1.492 RESID 10 (Q): CA 56.997 56.997 54.898 2.099 RESID 10 (Q): CB 30.725 30.725 29.482 1.243 RESID 10 (Q): H 7.488 7.488 7.467 0.021 RESID 11 (I): N 124.393 124.393 122.493 1.900 RESID 11 (I): HA 3.828 3.828 3.837 -0.009 RESID 11 (I): CA 63.506 63.506 66.119 -2.613 RESID 11 (I): CB 34.258 34.258 35.663 -1.405 RESID 11 (I): H 7.605 7.605 7.216 0.389 RESID 12 (P): HA 4.237 4.237 4.513 -0.276 RESID 12 (P): C 179.113 179.113 176.761 2.352 RESID 12 (P): CA 66.427 66.427 64.154 2.273 RESID 12 (P): CB 31.077 31.077 31.005 0.072 RESID 13 (N): N 115.499 115.499 117.106 -1.607 RESID 13 (N): HA 4.592 4.592 4.765 -0.173 RESID 13 (N): C 178.208 178.208 176.995 1.213 RESID 13 (N): CA 55.791 55.791 54.118 1.673 RESID 13 (N): CB 38.044 38.044 38.840 -0.796 RESID 13 (N): H 7.793 7.793 7.979 -0.186 RESID 14 (V): N 121.205 121.205 121.787 -0.582 RESID 14 (V): HA 3.700 3.700 3.800 -0.100 RESID 14 (V): C 176.999 176.999 177.518 -0.519 RESID 14 (V): CA 66.544 66.544 67.048 -0.504 RESID 14 (V): CB 31.425 31.425 31.826 -0.401 RESID 14 (V): H 7.704 7.704 7.818 -0.114 RESID 15 (R): N 121.067 121.067 119.346 1.721 RESID 15 (R): HA 3.714 3.714 4.097 -0.383 RESID 15 (R): C 178.150 178.150 178.421 -0.271 RESID 15 (R): CA 60.520 60.520 59.484 1.036 RESID 15 (R): CB 30.215 30.215 29.532 0.683 RESID 15 (R): H 8.855 8.855 7.857 0.998 RESID 16 (S): N 112.741 112.741 114.986 -2.245 RESID 16 (S): HA 4.245 4.245 4.310 -0.065 RESID 16 (S): C 177.177 177.177 175.683 1.494 RESID 16 (S): CA 61.756 61.756 61.171 0.585 RESID 16 (S): CB 62.785 62.785 62.980 -0.195 RESID 16 (S): H 7.987 7.987 8.220 -0.233 RESID 17 (L): N 122.703 122.703 119.455 3.248 RESID 17 (L): HA 4.257 4.257 4.487 -0.230 RESID 17 (L): C 179.350 179.350 178.679 0.671 RESID 17 (L): CA 58.484 58.484 57.054 1.430 RESID 17 (L): CB 42.475 42.475 41.350 1.125 RESID 17 (L): H 7.728 7.728 7.486 0.242 RESID 18 (L): N 116.536 116.536 121.191 -4.655 RESID 18 (L): HA 4.231 4.231 4.264 -0.033 RESID 18 (L): C 178.556 178.556 179.122 -0.566 RESID 18 (L): CA 57.275 57.275 58.271 -0.996 RESID 18 (L): CB 41.716 41.716 41.065 0.651 RESID 18 (L): H 8.367 8.367 9.054 -0.687 RESID 19 (T): N 111.172 111.172 109.824 1.348 RESID 19 (T): HA 4.072 4.072 3.916 0.156 RESID 19 (T): C 175.433 175.433 175.895 -0.462 RESID 19 (T): CA 65.421 65.421 64.972 0.449 RESID 19 (T): CB 69.541 69.541 68.399 1.142 RESID 19 (T): H 7.926 7.926 7.783 0.143 RESID 20 (K): N 117.696 117.696 118.949 -1.253 RESID 20 (K): HA 4.351 4.351 4.085 0.266 RESID 20 (K): C 176.229 176.229 177.421 -1.192 RESID 20 (K): CA 56.514 56.514 56.349 0.165 RESID 20 (K): CB 32.349 32.349 32.140 0.209 RESID 20 (K): H 7.350 7.350 7.984 -0.634 RESID 21 (W): N 123.258 123.258 122.332 0.926 RESID 21 (W): HA 4.768 4.768 3.633 1.135 RESID 21 (W): C 177.333 177.333 177.053 0.280 RESID 21 (W): CA 54.466 54.466 56.017 -1.551 RESID 21 (W): CB 28.882 28.882 27.562 1.320 RESID 21 (W): H 7.710 7.710 7.628 0.082 RESID 22 (A): N 133.336 133.336 128.762 4.574 RESID 22 (A): HA 4.146 4.146 3.960 0.186 RESID 22 (A): C 177.467 177.467 177.055 0.412 RESID 22 (A): CA 54.855 54.855 53.923 0.932 RESID 22 (A): CB 18.964 18.964 18.577 0.387 RESID 22 (A): H 9.658 9.658 8.013 1.645 RESID 23 (K): N 111.352 111.352 115.156 -3.804 RESID 23 (K): HA 4.000 4.000 4.061 -0.061 RESID 23 (K): C 175.467 175.467 175.897 -0.430 RESID 23 (K): CA 56.522 56.522 57.188 -0.666 RESID 23 (K): CB 33.306 33.306 32.123 1.183 RESID 23 (K): H 5.756 5.756 7.996 -2.240 RESID 24 (V): N 119.937 119.937 119.946 -0.009 RESID 24 (V): HA 3.378 3.378 3.607 -0.229 RESID 24 (V): C 175.634 175.634 175.295 0.339 RESID 24 (V): CA 64.463 64.463 64.014 0.448 RESID 24 (V): CB 32.021 32.021 31.316 0.705 RESID 24 (V): H 7.179 7.179 7.406 -0.227 RESID 25 (E): N 127.218 127.218 128.450 -1.232 RESID 25 (E): HA 4.408 4.408 4.396 0.012 RESID 25 (E): C 176.448 176.448 176.516 -0.068 RESID 25 (E): CA 56.976 56.976 56.364 0.612 RESID 25 (E): CB 31.406 31.406 31.681 -0.275 RESID 25 (E): H 9.017 9.017 8.778 0.239 RESID 26 (R): N 117.397 117.397 119.563 -2.166 RESID 26 (R): HA 4.527 4.527 4.633 -0.106 RESID 26 (R): C 173.508 173.508 174.252 -0.744 RESID 26 (R): CA 56.216 56.216 55.294 0.922 RESID 26 (R): CB 33.963 33.963 33.802 0.161 RESID 26 (R): H 7.521 7.521 7.582 -0.061 RESID 27 (I): N 123.297 123.297 124.472 -1.175 RESID 27 (I): HA 4.681 4.681 4.478 0.203 RESID 27 (I): C 173.872 173.872 174.131 -0.259 RESID 27 (I): CA 61.090 61.090 60.445 0.645 RESID 27 (I): CB 40.685 40.685 39.284 1.401 RESID 27 (I): H 8.662 8.662 8.404 0.258 RESID 28 (Q): N 125.810 125.810 126.484 -0.674 RESID 28 (Q): HA 4.752 4.752 4.665 0.087 RESID 28 (Q): C 174.329 174.329 173.649 0.680 RESID 28 (Q): CA 54.069 54.069 54.354 -0.285 RESID 28 (Q): CB 32.942 32.942 33.245 -0.303 RESID 28 (Q): H 9.282 9.282 8.477 0.805 RESID 29 (D): N 125.001 125.001 121.729 3.272 RESID 29 (D): HA 4.886 4.886 4.840 0.046 RESID 29 (D): C 175.522 175.522 175.026 0.496 RESID 29 (D): CA 55.456 55.456 52.709 2.747 RESID 29 (D): CB 41.323 41.323 43.372 -2.049 RESID 29 (D): H 8.666 8.666 8.523 0.143 RESID 30 (V): N 116.978 116.978 114.580 2.398 RESID 30 (V): HA 4.644 4.644 4.589 0.055 RESID 30 (V): C 175.448 175.448 174.429 1.019 RESID 30 (V): CA 59.178 59.178 59.444 -0.265 RESID 30 (V): CB 35.124 35.124 35.161 -0.037 RESID 30 (V): H 7.784 7.784 8.147 -0.363 RESID 31 (Q): N 121.763 121.763 123.233 -1.470 RESID 31 (Q): HA 4.033 4.033 4.093 -0.060 RESID 31 (Q): C 176.620 176.620 175.433 1.187 RESID 31 (Q): CA 58.183 58.183 57.587 0.596 RESID 31 (Q): CB 28.042 28.042 28.037 0.005 RESID 31 (Q): H 8.515 8.515 8.693 -0.178 RESID 32 (D): N 121.199 121.199 120.193 1.006 RESID 32 (D): HA 4.975 4.975 4.547 0.428 RESID 32 (D): C 176.998 176.998 175.037 1.961 RESID 32 (D): CA 55.528 55.528 54.995 0.534 RESID 32 (D): CB 40.659 40.659 39.261 1.398 RESID 32 (D): H 9.134 9.134 8.364 0.770 RESID 33 (G): N 106.691 106.691 102.610 4.081 RESID 33 (G): C 171.453 171.453 172.008 -0.555 RESID 33 (G): CA 47.365 47.365 45.845 1.520 RESID 33 (G): H 8.104 8.104 7.893 0.211 RESID 34 (L): N 119.801 119.801 119.649 0.152 RESID 34 (L): HA 5.283 5.283 4.710 0.573 RESID 34 (L): C 174.568 174.568 173.972 0.596 RESID 34 (L): CA 53.568 53.568 55.326 -1.758 RESID 34 (L): CB 49.272 49.272 47.312 1.960 RESID 34 (L): H 8.491 8.491 8.090 0.401 RESID 35 (Q): N 121.349 121.349 122.403 -1.054 RESID 35 (Q): HA 5.217 5.217 5.453 -0.236 RESID 35 (Q): C 174.530 174.530 174.202 0.328 RESID 35 (Q): CA 54.764 54.764 54.168 0.596 RESID 35 (Q): CB 31.480 31.480 31.121 0.359 RESID 35 (Q): H 8.992 8.992 8.715 0.277 RESID 36 (L): N 126.882 126.882 126.965 -0.083 RESID 36 (L): HA 5.358 5.358 4.813 0.545 RESID 36 (L): C 174.519 174.519 175.540 -1.021 RESID 36 (L): CA 54.931 54.931 53.651 1.280 RESID 36 (L): CB 45.251 45.251 44.821 0.430 RESID 36 (L): H 9.826 9.826 8.321 1.505 RESID 37 (D): N 122.748 122.748 121.425 1.323 RESID 37 (D): HA 5.449 5.449 5.430 0.019 RESID 37 (D): C 175.197 175.197 175.633 -0.436 RESID 37 (D): CA 53.379 53.379 53.639 -0.260 RESID 37 (D): CB 42.062 42.062 42.089 -0.027 RESID 37 (D): H 8.556 8.556 8.020 0.536 RESID 38 (V): N 124.835 124.835 123.820 1.015 RESID 38 (V): HA 4.141 4.141 3.947 0.194 RESID 38 (V): C 174.081 174.081 174.983 -0.902 RESID 38 (V): CA 60.442 60.442 61.836 -1.394 RESID 38 (V): CB 34.594 34.594 32.039 2.555 RESID 38 (V): H 9.495 9.495 8.775 0.720 RESID 39 (R): N 131.221 131.221 127.853 3.368 RESID 39 (R): HA 4.516 4.516 4.568 -0.052 RESID 39 (R): C 174.144 174.144 176.161 -2.017 RESID 39 (R): CA 53.504 53.504 53.990 -0.486 RESID 39 (R): CB 28.119 28.119 28.451 -0.332 RESID 39 (R): H 9.046 9.046 8.627 0.419 RESID 40 (L): N 129.501 129.501 123.215 6.286 RESID 40 (L): HA 4.026 4.026 4.037 -0.011 RESID 40 (L): C 176.934 176.934 177.078 -0.144 RESID 40 (L): CA 57.863 57.863 57.296 0.567 RESID 40 (L): CB 43.748 43.748 42.337 1.411 RESID 40 (L): H 7.786 7.786 7.854 -0.068 RESID 41 (K): N 112.553 112.553 114.789 -2.236 RESID 41 (K): HA 4.694 4.694 4.465 0.229 RESID 41 (K): CA 54.179 54.179 55.185 -1.006 RESID 41 (K): CB 36.003 36.003 35.065 0.938 RESID 41 (K): H 8.313 8.313 7.221 1.092 RESID 42 (T): HA 3.860 3.860 4.163 -0.303 RESID 42 (T): C 174.883 174.883 174.246 0.637 RESID 42 (T): CA 66.494 66.494 64.797 1.696 RESID 42 (T): CB 68.508 68.508 68.848 -0.340 RESID 43 (D): N 114.795 114.795 117.255 -2.460 RESID 43 (D): HA 4.829 4.829 4.860 -0.031 RESID 43 (D): C 176.791 176.791 174.655 2.136 RESID 43 (D): CA 52.921 52.921 53.816 -0.895 RESID 43 (D): CB 42.070 42.070 42.032 0.038 RESID 43 (D): H 7.759 7.759 8.132 -0.373 RESID 44 (T): N 115.323 115.323 116.355 -1.032 RESID 44 (T): HA 5.303 5.303 4.923 0.380 RESID 44 (T): C 171.480 171.480 172.909 -1.429 RESID 44 (T): CA 62.732 62.732 61.097 1.635 RESID 44 (T): CB 72.378 72.378 72.318 0.060 RESID 44 (T): H 7.551 7.551 8.198 -0.647 RESID 45 (L): N 130.323 130.323 125.542 4.781 RESID 45 (L): HA 4.954 4.954 5.158 -0.204 RESID 45 (L): C 174.048 174.048 173.879 0.169 RESID 45 (L): CA 53.357 53.357 53.400 -0.043 RESID 45 (L): CB 45.735 45.735 46.437 -0.702 RESID 45 (L): H 9.590 9.590 8.686 0.904 RESID 46 (L): N 127.468 127.468 125.718 1.750 RESID 46 (L): HA 5.150 5.150 5.045 0.105 RESID 46 (L): C 173.309 173.309 174.777 -1.468 RESID 46 (L): CA 53.587 53.587 53.504 0.083 RESID 46 (L): CB 45.122 45.122 43.839 1.283 RESID 46 (L): H 9.673 9.673 9.131 0.542 RESID 47 (E): N 131.371 131.371 129.108 2.263 RESID 47 (E): HA 5.222 5.222 4.920 0.302 RESID 47 (E): C 173.970 173.970 174.947 -0.977 RESID 47 (E): CA 54.673 54.673 54.853 -0.180 RESID 47 (E): CB 31.910 31.910 29.457 2.453 RESID 47 (E): H 9.400 9.400 8.618 0.782 RESID 48 (L): N 129.742 129.742 126.845 2.897 RESID 48 (L): HA 4.987 4.987 4.479 0.508 RESID 48 (L): C 174.115 174.115 175.222 -1.107 RESID 48 (L): CA 54.673 54.673 54.664 0.009 RESID 48 (L): CB 45.638 45.638 42.679 2.959 RESID 48 (L): H 9.433 9.433 7.998 1.435 RESID 49 (H): N 126.356 126.356 126.186 0.170 RESID 49 (H): HA 5.420 5.420 5.558 -0.138 RESID 49 (H): C 174.293 174.293 174.729 -0.436 RESID 49 (H): CA 55.626 55.626 53.407 2.219 RESID 49 (H): CB 33.850 33.850 31.937 1.913 RESID 49 (H): H 9.575 9.575 8.833 0.742 RESID 50 (I): N 123.679 123.679 126.664 -2.985 RESID 50 (I): HA 5.246 5.246 4.919 0.327 RESID 50 (I): C 175.021 175.021 173.843 1.178 RESID 50 (I): CA 60.592 60.592 59.762 0.830 RESID 50 (I): CB 40.771 40.771 39.767 1.004 RESID 50 (I): H 8.991 8.991 8.512 0.479 RESID 51 (Y): N 126.281 126.281 124.660 1.621 RESID 51 (Y): HA 5.471 5.471 5.455 0.016 RESID 51 (Y): C 171.145 171.145 172.916 -1.771 RESID 51 (Y): CA 55.612 55.612 55.052 0.560 RESID 51 (Y): CB 41.121 41.121 40.942 0.179 RESID 51 (Y): H 9.189 9.189 8.309 0.880 RESID 52 (Y): N 120.025 120.025 121.061 -1.036 RESID 52 (Y): HA 3.807 3.807 4.092 -0.285 RESID 52 (Y): C 173.874 173.874 174.150 -0.276 RESID 52 (Y): CA 56.962 56.962 57.130 -0.168 RESID 52 (Y): CB 39.544 39.544 40.571 -1.027 RESID 52 (Y): H 7.985 7.985 8.821 -0.836 RESID 53 (D): N 127.411 127.411 122.647 4.764 RESID 53 (D): HA 4.693 4.693 4.836 -0.143 RESID 53 (D): C 175.962 175.962 175.779 0.183 RESID 53 (D): CA 52.977 52.977 52.321 0.656 RESID 53 (D): CB 43.028 43.028 42.465 0.563 RESID 53 (D): H 7.449 7.449 7.402 0.047 RESID 54 (H): N 124.486 124.486 123.283 1.203 RESID 54 (H): HA 3.979 3.979 4.216 -0.237 RESID 54 (H): C 175.406 175.406 175.279 0.127 RESID 54 (H): CA 58.617 58.617 57.594 1.023 RESID 54 (H): CB 31.417 31.417 29.378 2.039 RESID 54 (H): H 8.512 8.512 8.767 -0.255 RESID 55 (V): N 120.625 120.625 119.489 1.136 RESID 55 (V): HA 3.536 3.536 3.748 -0.212 RESID 55 (V): C 177.379 177.379 176.603 0.776 RESID 55 (V): CA 65.174 65.174 66.080 -0.906 RESID 55 (V): CB 31.274 31.274 32.198 -0.924 RESID 55 (V): H 8.397 8.397 7.862 0.535 RESID 56 (Y): N 115.771 115.771 115.058 0.713 RESID 56 (Y): HA 4.266 4.266 4.627 -0.361 RESID 56 (Y): C 174.645 174.645 175.123 -0.478 RESID 56 (Y): CA 58.726 58.726 57.583 1.143 RESID 56 (Y): CB 39.566 39.566 40.514 -0.948 RESID 56 (Y): H 7.641 7.641 7.459 0.182 RESID 57 (H): N 116.177 116.177 116.646 -0.469 RESID 57 (H): HA 3.747 3.747 4.192 -0.445 RESID 57 (H): C 172.860 172.860 172.778 0.082 RESID 57 (H): CA 56.648 56.648 57.439 -0.791 RESID 57 (H): CB 25.302 25.302 27.095 -1.793 RESID 57 (H): H 7.764 7.764 7.889 -0.125 RESID 58 (V): N 104.729 104.729 111.097 -6.368 RESID 58 (V): HA 4.700 4.700 4.410 0.290 RESID 58 (V): CA 56.332 56.332 59.004 -2.671 RESID 58 (V): CB 34.213 34.213 33.649 0.564 RESID 58 (V): H 6.310 6.310 7.116 -0.806 RESID 59 (P): HA 4.345 4.345 3.918 0.427 RESID 59 (P): C 174.254 174.254 175.537 -1.283 RESID 59 (P): CA 61.590 61.590 61.731 -0.141 RESID 59 (P): CB 29.776 29.776 31.265 -1.489 RESID 60 (S): N 116.530 116.530 113.016 3.514 RESID 60 (S): HA 4.899 4.899 4.792 0.107 RESID 60 (S): CA 57.691 57.691 56.498 1.193 RESID 60 (S): CB 66.483 66.483 65.667 0.816 RESID 60 (S): H 8.854 8.854 8.266 0.588 RESID 61 (I): HA 5.704 5.704 5.022 0.682 RESID 61 (I): C 176.160 176.160 174.723 1.437 RESID 61 (I): CA 59.918 59.918 60.981 -1.063 RESID 61 (I): CB 42.789 42.789 42.969 -0.180 RESID 62 (K): N 123.794 123.794 126.056 -2.262 RESID 62 (K): HA 5.694 5.694 4.808 0.886 RESID 62 (K): C 174.598 174.598 174.520 0.078 RESID 62 (K): CA 54.508 54.508 56.063 -1.555 RESID 62 (K): CB 35.703 35.703 35.059 0.644 RESID 62 (K): H 9.011 9.011 8.821 0.190 RESID 63 (F): N 116.267 116.267 122.299 -6.032 RESID 63 (F): HA 6.313 6.313 5.492 0.821 RESID 63 (F): C 173.139 173.139 173.660 -0.521 RESID 63 (F): CA 56.593 56.593 55.202 1.391 RESID 63 (F): CB 42.941 42.941 43.149 -0.208 RESID 63 (F): H 9.776 9.776 7.912 1.864 RESID 64 (R): N 116.428 116.428 119.553 -3.125 RESID 64 (R): HA 4.781 4.781 4.589 0.192 RESID 64 (R): C 173.867 173.867 174.821 -0.954 RESID 64 (R): CA 55.757 55.757 54.547 1.210 RESID 64 (R): CB 35.068 35.068 32.830 2.238 RESID 64 (R): H 9.257 9.257 8.200 1.057 RESID 65 (L): N 121.826 121.826 124.740 -2.914 RESID 65 (L): HA 5.449 5.449 4.289 1.160 RESID 65 (L): C 174.002 174.002 176.623 -2.621 RESID 65 (L): CA 53.826 53.826 55.742 -1.916 RESID 65 (L): CB 46.672 46.672 42.650 4.022 RESID 65 (L): H 9.041 9.041 8.737 0.304 RESID 66 (W): N 120.671 120.671 123.796 -3.125 RESID 66 (W): HA 5.323 5.323 5.102 0.221 RESID 66 (W): C 175.763 175.763 175.323 0.440 RESID 66 (W): CA 55.082 55.082 56.420 -1.338 RESID 66 (W): CB 33.171 33.171 33.627 -0.456 RESID 66 (W): H 9.366 9.366 8.740 0.626 RESID 67 (S): N 117.273 117.273 117.850 -0.577 RESID 67 (S): HA 5.297 5.297 5.105 0.192 RESID 67 (S): C 174.327 174.327 174.306 0.021 RESID 67 (S): CA 56.883 56.883 56.688 0.195 RESID 67 (S): CB 65.230 65.230 63.995 1.235 RESID 67 (S): H 9.750 9.750 9.348 0.402 RESID 68 (L): N 126.002 126.002 130.342 -4.340 RESID 68 (L): HA 4.758 4.758 4.475 0.283 RESID 68 (L): C 176.022 176.022 176.343 -0.321 RESID 68 (L): CA 54.379 54.379 55.888 -1.509 RESID 68 (L): CB 43.371 43.371 42.366 1.005 RESID 68 (L): H 8.119 8.119 7.992 0.128 RESID 69 (D): N 124.828 124.828 126.005 -1.177 RESID 69 (D): HA 4.781 4.781 4.938 -0.157 RESID 69 (D): C 176.396 176.396 175.861 0.535 RESID 69 (D): CA 54.383 54.383 53.555 0.828 RESID 69 (D): CB 41.992 41.992 43.100 -1.108 RESID 69 (D): H 8.572 8.572 8.110 0.462 RESID 70 (T): N 114.913 114.913 114.435 0.478 RESID 70 (T): HA 4.531 4.531 4.518 0.013 RESID 70 (T): C 174.451 174.451 175.020 -0.569 RESID 70 (T): CA 61.742 61.742 61.428 0.313 RESID 70 (T): CB 69.950 69.950 68.770 1.180 RESID 70 (T): H 8.403 8.403 8.557 -0.154 RESID 71 (E): N 123.605 123.605 121.920 1.685 RESID 71 (E): HA 4.241 4.241 4.075 0.166 RESID 71 (E): C 176.451 176.451 177.184 -0.733 RESID 71 (E): CA 57.207 57.207 58.862 -1.655 RESID 71 (E): CB 30.410 30.410 29.581 0.829 RESID 71 (E): H 8.542 8.542 8.546 -0.004 RESID 72 (E): N 119.641 119.641 116.698 2.943 RESID 72 (E): HA 4.111 4.111 4.420 -0.309 RESID 72 (E): C 175.577 175.577 175.766 -0.189 RESID 72 (E): CA 57.097 57.097 56.124 0.973 RESID 72 (E): CB 29.343 29.343 30.543 -1.200 RESID 72 (E): H 8.503 8.503 8.052 0.451 RESID 73 (D): N 117.882 117.882 118.638 -0.756 RESID 73 (D): HA 4.571 4.571 4.454 0.117 RESID 73 (D): C 176.077 176.077 175.219 0.858 RESID 73 (D): CA 54.494 54.494 55.037 -0.543 RESID 73 (D): CB 40.938 40.938 39.531 1.407 RESID 73 (D): H 8.228 8.228 8.196 0.032 RESID 74 (I): N 120.809 120.809 115.087 5.722 RESID 74 (I): HA 4.209 4.209 4.363 -0.154 RESID 74 (I): C 175.939 175.939 175.730 0.209 RESID 74 (I): CA 61.326 61.326 60.687 0.639 RESID 74 (I): CB 38.669 38.669 37.746 0.923 RESID 74 (I): H 8.089 8.089 7.878 0.211 RESID 75 (S): N 119.402 119.402 115.780 3.622 RESID 75 (S): HA 4.652 4.652 4.223 0.429 RESID 75 (S): C 174.313 174.313 173.980 0.333 RESID 75 (S): CA 58.778 58.778 58.415 0.363 RESID 75 (S): CB 63.860 63.860 62.656 1.204 RESID 75 (S): H 8.449 8.449 8.143 0.306 RESID 76 (S): N 118.644 118.644 115.234 3.410 RESID 76 (S): HA 4.588 4.588 4.489 0.099 RESID 76 (S): C 173.094 173.094 173.319 -0.225 RESID 76 (S): CA 57.772 57.772 58.372 -0.600 RESID 76 (S): CB 64.461 64.461 64.274 0.187 RESID 76 (S): H 8.280 8.280 7.671 0.609 RESID 77 (L): N 123.896 123.896 114.950 8.946 RESID 77 (L): HA 4.998 4.998 5.089 -0.091 RESID 77 (L): C 177.081 177.081 175.223 1.858 RESID 77 (L): CA 55.008 55.008 54.338 0.670 RESID 77 (L): CB 44.021 44.021 45.653 -1.632 RESID 77 (L): H 7.981 7.981 8.255 -0.275 RESID 78 (R): N 123.195 123.195 121.408 1.787 RESID 78 (R): HA 4.959 4.959 4.779 0.180 RESID 78 (R): C 174.994 174.994 174.513 0.481 RESID 78 (R): CA 54.664 54.664 55.067 -0.403 RESID 78 (R): CB 33.280 33.280 33.321 -0.041 RESID 78 (R): H 9.013 9.013 8.256 0.757 RESID 79 (L): N 128.388 128.388 126.585 1.803 RESID 79 (L): HA 3.778 3.778 3.939 -0.161 RESID 79 (L): C 177.216 177.216 175.713 1.503 RESID 79 (L): CA 56.049 56.049 56.008 0.041 RESID 79 (L): CB 42.285 42.285 42.016 0.270 RESID 79 (L): H 8.807 8.807 8.766 0.041 RESID 80 (L): N 127.521 127.521 126.963 0.558 RESID 80 (L): HA 4.563 4.563 4.569 -0.006 RESID 80 (L): C 176.354 176.354 176.204 0.150 RESID 80 (L): CA 54.161 54.161 54.319 -0.158 RESID 80 (L): CB 43.410 43.410 43.516 -0.106 RESID 80 (L): H 8.478 8.478 8.302 0.176 RESID 81 (T): N 121.108 121.108 117.973 3.135 RESID 81 (T): HA 4.391 4.391 4.529 -0.138 RESID 81 (T): C 173.678 173.678 174.202 -0.524 RESID 81 (T): CA 61.112 61.112 61.848 -0.736 RESID 81 (T): CB 68.941 68.941 68.789 0.152 RESID 81 (T): H 8.735 8.735 8.322 0.413 RESID 82 (L): N 125.276 125.276 124.322 0.954 RESID 82 (L): HA 4.771 4.771 5.020 -0.249 RESID 82 (L): C 177.192 177.192 176.802 0.390 RESID 82 (L): CA 53.414 53.414 53.055 0.359 RESID 82 (L): CB 44.525 44.525 42.961 1.564 RESID 82 (L): H 7.985 7.985 8.126 -0.141 RESID 83 (S): N 118.590 118.590 114.415 4.175 RESID 83 (S): HA 4.591 4.591 4.323 0.268 RESID 83 (S): C 174.317 174.317 175.535 -1.218 RESID 83 (S): CA 57.202 57.202 59.189 -1.987 RESID 83 (S): CB 65.345 65.345 64.318 1.027 RESID 83 (S): H 9.214 9.214 8.375 0.839 RESID 84 (D): N 121.149 121.149 120.192 0.957 RESID 84 (D): HA 4.343 4.343 4.580 -0.237 RESID 84 (D): C 178.027 178.027 178.041 -0.014 RESID 84 (D): CA 58.791 58.791 57.302 1.489 RESID 84 (D): CB 41.986 41.986 40.883 1.103 RESID 84 (D): H 9.014 9.014 8.827 0.187 RESID 85 (S): N 111.874 111.874 115.132 -3.258 RESID 85 (S): HA 4.110 4.110 4.204 -0.094 RESID 85 (S): C 177.696 177.696 176.465 1.231 RESID 85 (S): CA 61.560 61.560 61.586 -0.026 RESID 85 (S): CB 62.355 62.355 63.102 -0.747 RESID 85 (S): H 8.467 8.467 8.399 0.068 RESID 86 (E): N 122.948 122.948 119.538 3.410 RESID 86 (E): HA 4.077 4.077 4.131 -0.054 RESID 86 (E): C 180.335 180.335 178.816 1.519 RESID 86 (E): CA 59.036 59.036 58.839 0.197 RESID 86 (E): CB 30.819 30.819 29.329 1.490 RESID 86 (E): H 7.660 7.660 8.642 -0.982 RESID 87 (L): N 122.341 122.341 121.442 0.899 RESID 87 (L): HA 3.883 3.883 4.103 -0.220 RESID 87 (L): C 178.818 178.818 178.315 0.503 RESID 87 (L): CA 58.074 58.074 57.737 0.337 RESID 87 (L): CB 42.371 42.371 42.113 0.258 RESID 87 (L): H 8.878 8.878 7.445 1.433 RESID 88 (R): N 115.874 115.874 118.978 -3.104 RESID 88 (R): HA 4.126 4.126 3.879 0.247 RESID 88 (R): C 176.552 176.552 177.738 -1.186 RESID 88 (R): CA 58.720 58.720 57.874 0.846 RESID 88 (R): CB 29.785 29.785 29.155 0.630 RESID 88 (R): H 7.956 7.956 8.546 -0.590 RESID 89 (S): N 112.295 112.295 113.701 -1.406 RESID 89 (S): HA 4.565 4.565 4.257 0.308 RESID 89 (S): C 174.817 174.817 175.789 -0.972 RESID 89 (S): CA 60.043 60.043 60.981 -0.938 RESID 89 (S): CB 63.858 63.858 63.236 0.622 RESID 89 (S): H 7.481 7.481 7.400 0.081 RESID 90 (I): N 116.577 116.577 113.656 2.921 RESID 90 (I): HA 4.438 4.438 4.234 0.204 RESID 90 (I): C 174.636 174.636 175.563 -0.927 RESID 90 (I): CA 62.262 62.262 62.006 0.256 RESID 90 (I): CB 40.609 40.609 38.577 2.032 RESID 90 (I): H 7.372 7.372 7.874 -0.502 RESID 91 (L): N 119.723 119.723 119.174 0.549 RESID 91 (L): HA 4.641 4.641 4.323 0.318 RESID 91 (L): C 175.178 175.178 175.933 -0.755 RESID 91 (L): CA 52.813 52.813 54.334 -1.522 RESID 91 (L): CB 43.673 43.673 42.740 0.933 RESID 91 (L): H 7.900 7.900 7.547 0.353 RESID 92 (N): N 119.687 119.687 115.441 4.246 RESID 92 (N): HA 4.983 4.983 4.861 0.122 RESID 92 (N): C 174.978 174.978 174.887 0.091 RESID 92 (N): CA 51.371 51.371 53.017 -1.646 RESID 92 (N): CB 37.731 37.731 40.927 -3.196 RESID 92 (N): H 8.916 8.916 8.458 0.458 RESID 93 (L): N 121.052 121.052 123.871 -2.819 RESID 93 (L): HA 3.946 3.946 4.396 -0.450 RESID 93 (L): C 177.367 177.367 178.908 -1.541 RESID 93 (L): CA 57.051 57.051 57.586 -0.535 RESID 93 (L): CB 42.772 42.772 41.281 1.491 RESID 93 (L): H 8.172 8.172 8.614 -0.442 RESID 94 (G): N 105.340 105.340 108.797 -3.457 RESID 94 (G): C 176.133 176.133 175.461 0.672 RESID 94 (G): CA 47.349 47.349 47.008 0.341 RESID 94 (G): H 8.281 8.281 8.359 -0.078 RESID 95 (T): N 117.040 117.040 118.394 -1.354 RESID 95 (T): HA 4.242 4.242 4.422 -0.180 RESID 95 (T): C 175.349 175.349 173.105 2.244 RESID 95 (T): CA 61.859 61.859 60.763 1.096 RESID 95 (T): CB 68.399 68.399 69.289 -0.890 RESID 95 (T): H 8.419 8.419 8.103 0.316 RESID 96 (F): N 122.590 122.590 118.920 3.670 RESID 96 (F): HA 4.722 4.722 4.692 0.030 RESID 96 (F): C 174.704 174.704 174.311 0.393 RESID 96 (F): CA 58.599 58.599 56.735 1.864 RESID 96 (F): CB 39.149 39.149 41.441 -2.292 RESID 96 (F): H 8.517 8.517 7.955 0.562 RESID 97 (S): N 114.201 114.201 113.461 0.740 RESID 97 (S): HA 4.859 4.859 4.833 0.026 RESID 97 (S): C 173.002 173.002 172.586 0.416 RESID 97 (S): CA 57.346 57.346 57.913 -0.567 RESID 97 (S): CB 65.739 65.739 65.967 -0.228 RESID 97 (S): H 9.129 9.129 8.495 0.634 RESID 98 (V): N 120.191 120.191 119.704 0.487 RESID 98 (V): HA 5.519 5.519 4.504 1.015 RESID 98 (V): C 175.574 175.574 173.934 1.640 RESID 98 (V): CA 59.390 59.390 60.542 -1.152 RESID 98 (V): CB 35.426 35.426 35.435 -0.009 RESID 98 (V): H 8.655 8.655 8.539 0.116 RESID 99 (T): N 120.623 120.623 118.853 1.770 RESID 99 (T): HA 4.729 4.729 4.708 0.021 RESID 99 (T): C 172.605 172.605 172.276 0.329 RESID 99 (T): CA 61.114 61.114 61.543 -0.429 RESID 99 (T): CB 71.850 71.850 71.350 0.500 RESID 99 (T): H 8.997 8.997 8.776 0.221 RESID 100 (L): N 127.613 127.613 129.190 -1.577 RESID 100 (L): HA 4.949 4.949 5.327 -0.378 RESID 100 (L): C 176.666 176.666 175.328 1.338 RESID 100 (L): CA 54.689 54.689 53.715 0.974 RESID 100 (L): CB 43.166 43.166 44.065 -0.899 RESID 100 (L): H 8.766 8.766 8.513 0.253 RESID 101 (S): N 119.771 119.771 121.447 -1.676 RESID 101 (S): HA 4.749 4.749 5.053 -0.304 RESID 101 (S): C 173.477 173.477 172.572 0.905 RESID 101 (S): CA 57.514 57.514 56.746 0.768 RESID 101 (S): CB 65.024 65.024 65.199 -0.175 RESID 101 (S): H 8.926 8.926 8.742 0.184 RESID 102 (T): N 117.853 117.853 113.769 4.084 RESID 102 (T): HA 4.618 4.618 5.245 -0.627 RESID 102 (T): C 174.020 174.020 173.816 0.204 RESID 102 (T): CA 61.991 61.991 60.459 1.532 RESID 102 (T): CB 69.972 69.972 71.281 -1.309 RESID 102 (T): H 8.409 8.409 8.162 0.247 RESID 103 (D): N 125.295 125.295 120.451 4.844 RESID 103 (D): HA 4.708 4.708 4.918 -0.210 RESID 103 (D): C 176.908 176.908 178.264 -1.356 RESID 103 (D): CA 53.559 53.559 52.827 0.732 RESID 103 (D): CB 42.245 42.245 42.546 -0.301 RESID 103 (D): H 8.598 8.598 8.325 0.273 RESID 104 (M): N 122.470 122.470 121.341 1.129 RESID 104 (M): HA 4.270 4.270 4.258 0.012 RESID 104 (M): C 177.354 177.354 176.999 0.355 RESID 104 (M): CA 57.300 57.300 58.014 -0.714 RESID 104 (M): CB 32.108 32.108 32.726 -0.618 RESID 104 (M): H 8.719 8.719 8.605 0.114 RESID 105 (E): N 118.752 118.752 117.508 1.244 RESID 105 (E): HA 4.236 4.236 4.216 0.020 RESID 105 (E): C 177.172 177.172 176.548 0.624 RESID 105 (E): CA 57.729 57.729 56.226 1.503 RESID 105 (E): CB 29.776 29.776 30.140 -0.364 RESID 105 (E): H 8.306 8.306 8.117 0.189 RESID 106 (M): N 116.736 116.736 115.322 1.414 RESID 106 (M): HA 4.329 4.329 4.206 0.123 RESID 106 (M): C 176.319 176.319 175.745 0.574 RESID 106 (M): CA 55.514 55.514 56.560 -1.046 RESID 106 (M): CB 31.566 31.566 31.610 -0.044 RESID 106 (M): H 8.206 8.206 7.889 0.317 RESID 107 (K): N 117.661 117.661 117.711 -0.050 RESID 107 (K): HA 4.086 4.086 4.338 -0.252 RESID 107 (K): C 176.049 176.049 175.850 0.199 RESID 107 (K): CA 57.100 57.100 57.131 -0.031 RESID 107 (K): CB 30.890 30.890 33.234 -2.344 RESID 107 (K): H 8.382 8.382 7.879 0.503 RESID 108 (S): N 113.019 113.019 116.392 -3.373 RESID 108 (S): HA 4.566 4.566 4.494 0.072 RESID 108 (S): C 172.969 172.969 172.320 0.649 RESID 108 (S): CA 56.997 56.997 57.736 -0.739 RESID 108 (S): CB 65.035 65.035 64.462 0.573 RESID 108 (S): H 7.892 7.892 7.799 0.093 RESID 109 (V): N 121.915 121.915 121.760 0.155 RESID 109 (V): HA 4.402 4.402 4.567 -0.165 RESID 109 (V): C 174.706 174.706 173.940 0.766 RESID 109 (V): CA 61.974 61.974 60.469 1.505 RESID 109 (V): CB 33.080 33.080 35.447 -2.367 RESID 109 (V): H 7.878 7.878 7.890 -0.012 RESID 110 (Y): N 122.247 122.247 119.851 2.396 RESID 110 (Y): HA 4.336 4.336 4.631 -0.295 RESID 110 (Y): C 173.915 173.915 173.747 0.168 RESID 110 (Y): CA 57.263 57.263 55.457 1.806 RESID 110 (Y): CB 43.222 43.222 40.805 2.417 RESID 110 (Y): H 8.317 8.317 8.477 -0.160 RESID 111 (Y): N 117.096 117.096 119.059 -1.963 RESID 111 (Y): HA 4.869 4.869 4.812 0.057 RESID 111 (Y): C 175.418 175.418 175.225 0.193 RESID 111 (Y): CA 57.183 57.183 56.357 0.826 RESID 111 (Y): CB 38.681 38.681 37.282 1.399 RESID 111 (Y): H 8.690 8.690 8.644 0.046 RESID 112 (Y): N 120.208 120.208 122.809 -2.601 RESID 112 (Y): HA 4.939 4.939 4.829 0.110 RESID 112 (Y): C 176.674 176.674 176.514 0.160 RESID 112 (Y): CA 57.567 57.567 58.756 -1.189 RESID 112 (Y): CB 39.924 39.924 37.295 2.629 RESID 112 (Y): H 9.374 9.374 9.002 0.372 RESID 113 (I): N 121.490 121.490 125.441 -3.951 RESID 113 (I): HA 4.821 4.821 4.167 0.654 RESID 113 (I): C 176.329 176.329 176.176 0.153 RESID 113 (I): CA 60.039 60.039 61.775 -1.736 RESID 113 (I): CB 36.965 36.965 38.603 -1.639 RESID 113 (I): H 8.076 8.076 8.013 0.063 RESID 114 (N): N 129.212 129.212 125.950 3.262 RESID 114 (N): HA 4.701 4.701 4.671 0.030 RESID 114 (N): C 175.914 175.914 174.780 1.134 RESID 114 (N): CA 55.022 55.022 54.752 0.270 RESID 114 (N): CB 38.549 38.549 38.724 -0.175 RESID 114 (N): H 8.959 8.959 8.161 0.798 RESID 115 (N): N 121.613 121.613 121.111 0.502 RESID 115 (N): HA 4.869 4.869 5.240 -0.371 RESID 115 (N): C 178.040 178.040 174.259 3.781 RESID 115 (N): CA 52.780 52.780 52.783 -0.003 RESID 115 (N): CB 39.096 39.096 38.747 0.349 RESID 115 (N): H 8.464 8.464 8.545 -0.081 RESID 116 (C): N 120.777 120.777 116.157 4.620 RESID 116 (C): HA 3.744 3.744 3.598 0.146 RESID 116 (C): C 174.635 174.635 175.018 -0.383 RESID 116 (C): CA 60.087 60.087 59.635 0.452 RESID 116 (C): CB 27.456 27.456 27.518 -0.062 RESID 116 (C): H 8.256 8.256 7.818 0.438 RESID 117 (D): N 119.926 119.926 121.901 -1.975 RESID 117 (D): HA 4.899 4.899 4.754 0.145 RESID 117 (D): C 176.225 176.225 175.953 0.272 RESID 117 (D): CA 53.410 53.410 54.077 -0.667 RESID 117 (D): CB 40.174 40.174 38.635 1.539 RESID 117 (D): H 8.420 8.420 8.407 0.013 RESID 118 (T): N 116.185 116.185 115.477 0.708 RESID 118 (T): HA 4.315 4.315 4.132 0.183 RESID 118 (T): C 175.349 175.349 175.849 -0.500 RESID 118 (T): CA 66.029 66.029 67.373 -1.344 RESID 118 (T): CB 69.654 69.654 69.253 0.401 RESID 118 (T): H 7.712 7.712 7.613 0.099 RESID 119 (D): N 120.938 120.938 120.972 -0.034 RESID 119 (D): HA 4.533 4.533 4.725 -0.192 RESID 119 (D): C 177.991 177.991 177.942 0.049 RESID 119 (D): CA 56.906 56.906 56.916 -0.010 RESID 119 (D): CB 40.937 40.937 40.105 0.832 RESID 119 (D): H 8.730 8.730 8.822 -0.092 RESID 120 (A): N 122.818 122.818 119.479 3.339 RESID 120 (A): HA 4.178 4.178 4.275 -0.097 RESID 120 (A): C 178.787 178.787 178.825 -0.038 RESID 120 (A): CA 53.891 53.891 53.814 0.077 RESID 120 (A): CB 18.471 18.471 18.666 -0.195 RESID 120 (A): H 8.033 8.033 8.126 -0.093 RESID 121 (N): N 116.085 116.085 116.500 -0.415 RESID 121 (N): HA 4.634 4.634 4.596 0.038 RESID 121 (N): C 176.235 176.235 176.534 -0.299 RESID 121 (N): CA 54.496 54.496 55.908 -1.412 RESID 121 (N): CB 38.889 38.889 39.671 -0.782 RESID 121 (N): H 8.128 8.128 8.066 0.062 RESID 122 (V): N 117.803 117.803 117.388 0.415 RESID 122 (V): HA 3.962 3.962 4.336 -0.374 RESID 122 (V): C 176.973 176.973 176.078 0.895 RESID 122 (V): CA 63.916 63.916 62.601 1.315 RESID 122 (V): CB 32.895 32.895 33.994 -1.099 RESID 122 (V): H 8.262 8.262 8.371 -0.109 RESID 123 (G): N 110.472 110.472 109.346 1.126 RESID 123 (G): C 174.107 174.107 174.911 -0.804 RESID 123 (G): CA 45.401 45.401 46.911 -1.510 RESID 123 (G): H 8.172 8.172 7.927 0.245 RESID 124 (S): N 113.065 113.065 114.638 -1.573 RESID 124 (S): HA 4.529 4.529 4.333 0.196 RESID 124 (S): C 174.664 174.664 173.544 1.120 RESID 124 (S): CA 58.981 58.981 60.622 -1.641 RESID 124 (S): CB 64.492 64.492 64.142 0.350 RESID 124 (S): H 8.139 8.139 8.462 -0.323 RESID 125 (D): N 121.312 121.312 115.944 5.368 RESID 125 (D): HA 4.707 4.707 4.708 -0.001 RESID 125 (D): C 177.029 177.029 174.760 2.269 RESID 125 (D): CA 54.232 54.232 53.038 1.194 RESID 125 (D): CB 40.878 40.878 42.365 -1.487 RESID 125 (D): H 8.146 8.146 8.048 0.098 RESID 126 (V): N 123.444 123.444 120.174 3.270 RESID 126 (V): HA 3.826 3.826 3.649 0.177 RESID 126 (V): C 177.304 177.304 177.265 0.039 RESID 126 (V): CA 65.899 65.899 63.821 2.078 RESID 126 (V): CB 32.222 32.222 31.932 0.290 RESID 126 (V): H 8.474 8.474 8.381 0.093 RESID 127 (E): N 120.874 120.874 119.852 1.022 RESID 127 (E): HA 3.933 3.933 4.110 -0.177 RESID 127 (E): CA 58.660 58.660 58.989 -0.329 RESID 127 (E): CB 29.080 29.080 29.378 -0.298 RESID 127 (E): H 8.504 8.504 8.437 0.067 RESID 128 (H): HA 4.749 4.749 4.980 -0.231 RESID 128 (H): C 174.898 174.898 174.962 -0.064 RESID 128 (H): CA 56.448 56.448 53.883 2.565 RESID 128 (H): CB 29.045 29.045 28.527 0.518 RESID 129 (Y): N 122.615 122.615 122.896 -0.281 RESID 129 (Y): HA 4.000 4.000 4.412 -0.412 RESID 129 (Y): C 178.544 178.544 176.572 1.972 RESID 129 (Y): CA 62.108 62.108 62.153 -0.045 RESID 129 (Y): CB 39.542 39.542 39.104 0.438 RESID 129 (Y): H 8.118 8.118 7.784 0.334 RESID 130 (L): N 116.037 116.037 118.401 -2.364 RESID 130 (L): HA 4.349 4.349 4.351 -0.002 RESID 130 (L): C 179.368 179.368 179.038 0.330 RESID 130 (L): CA 58.816 58.816 57.501 1.315 RESID 130 (L): CB 41.369 41.369 41.099 0.270 RESID 130 (L): H 9.092 9.092 8.554 0.538 RESID 131 (T): N 113.629 113.629 109.766 3.863 RESID 131 (T): HA 4.007 4.007 4.245 -0.238 RESID 131 (T): C 177.255 177.255 176.391 0.864 RESID 131 (T): CA 66.505 66.505 64.819 1.686 RESID 131 (T): CB 68.052 68.052 68.396 -0.344 RESID 131 (T): H 8.129 8.129 7.947 0.182 RESID 132 (R): N 124.720 124.720 123.074 1.646 RESID 132 (R): HA 4.116 4.116 4.198 -0.082 RESID 132 (R): C 178.921 178.921 178.214 0.707 RESID 132 (R): CA 60.037 60.037 58.568 1.469 RESID 132 (R): CB 30.274 30.274 29.775 0.499 RESID 132 (R): H 8.187 8.187 8.015 0.172 RESID 133 (W): N 120.307 120.307 120.479 -0.172 RESID 133 (W): HA 4.227 4.227 4.245 -0.018 RESID 133 (W): C 177.823 177.823 177.906 -0.083 RESID 133 (W): CA 62.470 62.470 62.116 0.354 RESID 133 (W): CB 28.755 28.755 28.912 -0.157 RESID 133 (W): H 9.167 9.167 8.668 0.499 RESID 134 (I): N 117.595 117.595 118.349 -0.754 RESID 134 (I): HA 3.583 3.583 3.216 0.367 RESID 134 (I): C 176.333 176.333 177.628 -1.295 RESID 134 (I): CA 60.708 60.708 63.895 -3.187 RESID 134 (I): CB 37.133 37.133 37.894 -0.761 RESID 134 (I): H 9.000 9.000 7.592 1.408 RESID 135 (S): N 116.548 116.548 114.803 1.745 RESID 135 (S): HA 3.931 3.931 3.827 0.104 RESID 135 (S): C 174.339 174.339 175.873 -1.534 RESID 135 (S): CA 62.535 62.535 61.048 1.487 RESID 135 (S): CB 62.820 62.820 62.704 0.116 RESID 135 (S): H 7.592 7.592 7.997 -0.405 RESID 136 (L): N 119.693 119.693 120.992 -1.299 RESID 136 (L): HA 4.197 4.197 4.130 0.067 RESID 136 (L): C 178.376 178.376 178.792 -0.416 RESID 136 (L): CA 57.116 57.116 57.508 -0.392 RESID 136 (L): CB 42.988 42.988 41.938 1.050 RESID 136 (L): H 7.247 7.247 7.860 -0.613 RESID 137 (Y): N 116.295 116.295 118.605 -2.310 RESID 137 (Y): HA 3.644 3.644 3.606 0.038 RESID 137 (Y): C 178.142 178.142 178.721 -0.579 RESID 137 (Y): CA 61.396 61.396 61.767 -0.371 RESID 137 (Y): CB 37.907 37.907 37.370 0.537 RESID 137 (Y): H 8.057 8.057 8.481 -0.424 RESID 138 (I): N 117.755 117.755 119.905 -2.150 RESID 138 (I): HA 3.818 3.818 3.077 0.741 RESID 138 (I): C 176.943 176.943 177.046 -0.103 RESID 138 (I): CA 61.684 61.684 63.371 -1.687 RESID 138 (I): CB 36.768 36.768 37.128 -0.360 RESID 138 (I): H 8.371 8.371 8.541 -0.170 RESID 139 (R): N 118.103 118.103 117.490 0.613 RESID 139 (R): HA 4.075 4.075 4.117 -0.042 RESID 139 (R): C 176.776 176.776 177.430 -0.654 RESID 139 (R): CA 57.529 57.529 58.412 -0.883 RESID 139 (R): CB 29.841 29.841 29.932 -0.091 RESID 139 (R): H 6.762 6.762 7.807 -1.045 RESID 140 (I): N 117.603 117.603 117.319 0.284 RESID 140 (I): HA 3.771 3.771 3.803 -0.032 RESID 140 (I): C 176.448 176.448 176.816 -0.368 RESID 140 (I): CA 63.370 63.370 63.650 -0.280 RESID 140 (I): CB 38.819 38.819 37.587 1.232 RESID 140 (I): H 7.056 7.056 7.900 -0.844 RESID 141 (F): N 114.969 114.969 116.718 -1.749 RESID 141 (F): HA 4.394 4.394 4.504 -0.110 RESID 141 (F): C 175.503 175.503 175.379 0.124 RESID 141 (F): CA 58.126 58.126 58.776 -0.650 RESID 141 (F): CB 40.438 40.438 41.086 -0.647 RESID 141 (F): H 7.287 7.287 8.052 -0.765 RESID 142 (D): N 116.492 116.492 120.702 -4.210 RESID 142 (D): HA 4.745 4.745 4.860 -0.115 RESID 142 (D): C 175.131 175.131 175.383 -0.252 RESID 142 (D): CA 54.013 54.013 53.554 0.459 RESID 142 (D): CB 42.996 42.996 42.130 0.866 RESID 142 (D): H 7.697 7.697 8.243 -0.546 RESID 143 (L): N 126.435 126.435 125.353 1.082 RESID 143 (L): HA 4.186 4.186 4.240 -0.054 RESID 143 (L): C 177.297 177.297 177.052 0.245 RESID 143 (L): CA 56.940 56.940 55.538 1.402 RESID 143 (L): CB 42.609 42.609 42.004 0.605 RESID 143 (L): H 8.790 8.790 8.654 0.136 RESID 144 (N): N 114.711 114.711 115.952 -1.241 RESID 144 (N): HA 4.823 4.823 4.788 0.035 RESID 144 (N): C 174.879 174.879 174.765 0.114 RESID 144 (N): CA 53.151 53.151 53.673 -0.522 RESID 144 (N): CB 39.695 39.695 40.365 -0.670 RESID 144 (N): H 8.569 8.569 8.353 0.216 RESID 145 (F): N 121.472 121.472 122.104 -0.632 RESID 145 (F): HA 4.509 4.509 4.626 -0.117 RESID 145 (F): C 173.397 173.397 173.123 0.274 RESID 145 (F): CA 57.895 57.895 55.435 2.460 RESID 145 (F): CB 38.987 38.987 39.414 -0.427 RESID 145 (F): H 7.214 7.214 7.666 -0.452 RESID 146 (V): N 128.813 128.813 125.313 3.500 RESID 146 (V): HA 4.072 4.072 4.385 -0.313 RESID 146 (V): CA 58.698 58.698 58.231 0.467 RESID 146 (V): CB 33.469 33.469 31.622 1.847 RESID 146 (V): H 7.666 7.666 8.204 -0.538 N HA C CA CB H RESID 2 (L): -1.498 0.293 0.244 -1.006 1.193 0.796 RESID 3 (T): 1.325 -0.248 -1.867 0.164 1.158 0.632 RESID 4 (L): 1.931 -0.462 ----- 0.443 -0.024 0.353 RESID 5 (P): ----- -0.009 2.182 1.308 -0.041 ----- RESID 6 (E): 0.841 -0.232 1.279 1.065 0.110 -0.841 RESID 7 (Y): 2.758 -0.573 -0.567 1.265 -1.491 0.541 RESID 8 (N): -0.233 0.447 1.356 0.616 0.809 0.303 RESID 9 (E): 0.364 -0.050 0.610 -0.080 0.164 -0.380 RESID 10 (Q): 0.799 -0.203 1.492 2.099 1.243 0.021 RESID 11 (I): 1.900 -0.009 ----- -2.613 -1.405 0.389 RESID 12 (P): ----- -0.276 2.352 2.273 0.072 ----- RESID 13 (N): -1.607 -0.173 1.213 1.673 -0.796 -0.186 RESID 14 (V): -0.582 -0.100 -0.519 -0.504 -0.401 -0.114 RESID 15 (R): 1.721 -0.383 -0.271 1.036 0.683 0.998 RESID 16 (S): -2.245 -0.065 1.494 0.585 -0.195 -0.233 RESID 17 (L): 3.248 -0.230 0.671 1.430 1.125 0.242 RESID 18 (L): -4.655 -0.033 -0.566 -0.996 0.651 -0.687 RESID 19 (T): 1.348 0.156 -0.462 0.449 1.142 0.143 RESID 20 (K): -1.253 0.266 -1.192 0.165 0.209 -0.634 RESID 21 (W): 0.926 1.135 0.280 -1.551 1.320 0.082 RESID 22 (A): 4.574 0.186 0.412 0.932 0.387 1.645 RESID 23 (K): -3.804 -0.061 -0.430 -0.666 1.183 -2.240 RESID 24 (V): -0.009 -0.229 0.339 0.448 0.705 -0.227 RESID 25 (E): -1.232 0.012 -0.068 0.612 -0.275 0.239 RESID 26 (R): -2.166 -0.106 -0.744 0.922 0.161 -0.061 RESID 27 (I): -1.175 0.203 -0.259 0.645 1.401 0.258 RESID 28 (Q): -0.674 0.087 0.680 -0.285 -0.303 0.805 RESID 29 (D): 3.272 0.046 0.496 2.747 -2.049 0.143 RESID 30 (V): 2.398 0.055 1.019 -0.265 -0.037 -0.363 RESID 31 (Q): -1.470 -0.060 1.187 0.596 0.005 -0.178 RESID 32 (D): 1.006 0.428 1.961 0.534 1.398 0.770 RESID 33 (G): 4.081 ----- -0.555 1.520 ----- 0.211 RESID 34 (L): 0.152 0.573 0.596 -1.758 1.960 0.401 RESID 35 (Q): -1.054 -0.236 0.328 0.596 0.359 0.277 RESID 36 (L): -0.083 0.545 -1.021 1.280 0.430 1.505 RESID 37 (D): 1.323 0.019 -0.436 -0.260 -0.027 0.536 RESID 38 (V): 1.015 0.194 -0.902 -1.394 2.555 0.720 RESID 39 (R): 3.368 -0.052 -2.017 -0.486 -0.332 0.419 RESID 40 (L): 6.286 -0.011 -0.144 0.567 1.411 -0.068 RESID 41 (K): -2.236 0.229 ----- -1.006 0.938 1.092 RESID 42 (T): ----- -0.303 0.637 1.696 -0.340 ----- RESID 43 (D): -2.460 -0.031 2.136 -0.895 0.038 -0.373 RESID 44 (T): -1.032 0.380 -1.429 1.635 0.060 -0.647 RESID 45 (L): 4.781 -0.204 0.169 -0.043 -0.702 0.904 RESID 46 (L): 1.750 0.105 -1.468 0.083 1.283 0.542 RESID 47 (E): 2.263 0.302 -0.977 -0.180 2.453 0.782 RESID 48 (L): 2.897 0.508 -1.107 0.009 2.959 1.435 RESID 49 (H): 0.170 -0.138 -0.436 2.219 1.913 0.742 RESID 50 (I): -2.985 0.327 1.178 0.830 1.004 0.479 RESID 51 (Y): 1.621 0.016 -1.771 0.560 0.179 0.880 RESID 52 (Y): -1.036 -0.285 -0.276 -0.168 -1.027 -0.836 RESID 53 (D): 4.764 -0.143 0.183 0.656 0.563 0.047 RESID 54 (H): 1.203 -0.237 0.127 1.023 2.039 -0.255 RESID 55 (V): 1.136 -0.212 0.776 -0.906 -0.924 0.535 RESID 56 (Y): 0.713 -0.361 -0.478 1.143 -0.948 0.182 RESID 57 (H): -0.469 -0.445 0.082 -0.791 -1.793 -0.125 RESID 58 (V): -6.368 0.290 ----- -2.671 0.564 -0.806 RESID 59 (P): ----- 0.427 -1.283 -0.141 -1.489 ----- RESID 60 (S): 3.514 0.107 ----- 1.193 0.816 0.588 RESID 61 (I): ----- 0.682 1.437 -1.063 -0.180 ----- RESID 62 (K): -2.262 0.886 0.078 -1.555 0.644 0.190 RESID 63 (F): -6.032 0.821 -0.521 1.391 -0.208 1.864 RESID 64 (R): -3.125 0.192 -0.954 1.210 2.238 1.057 RESID 65 (L): -2.914 1.160 -2.621 -1.916 4.022 0.304 RESID 66 (W): -3.125 0.221 0.440 -1.338 -0.456 0.626 RESID 67 (S): -0.577 0.192 0.021 0.195 1.235 0.402 RESID 68 (L): -4.340 0.283 -0.321 -1.509 1.005 0.128 RESID 69 (D): -1.177 -0.157 0.535 0.828 -1.108 0.462 RESID 70 (T): 0.478 0.013 -0.569 0.313 1.180 -0.154 RESID 71 (E): 1.685 0.166 -0.733 -1.655 0.829 -0.004 RESID 72 (E): 2.943 -0.309 -0.189 0.973 -1.200 0.451 RESID 73 (D): -0.756 0.117 0.858 -0.543 1.407 0.032 RESID 74 (I): 5.722 -0.154 0.209 0.639 0.923 0.211 RESID 75 (S): 3.622 0.429 0.333 0.363 1.204 0.306 RESID 76 (S): 3.410 0.099 -0.225 -0.600 0.187 0.609 RESID 77 (L): 8.946 -0.091 1.858 0.670 -1.632 -0.275 RESID 78 (R): 1.787 0.180 0.481 -0.403 -0.041 0.757 RESID 79 (L): 1.803 -0.161 1.503 0.041 0.270 0.041 RESID 80 (L): 0.558 -0.006 0.150 -0.158 -0.106 0.176 RESID 81 (T): 3.135 -0.138 -0.524 -0.736 0.152 0.413 RESID 82 (L): 0.954 -0.249 0.390 0.359 1.564 -0.141 RESID 83 (S): 4.175 0.268 -1.218 -1.987 1.027 0.839 RESID 84 (D): 0.957 -0.237 -0.014 1.489 1.103 0.187 RESID 85 (S): -3.258 -0.094 1.231 -0.026 -0.747 0.068 RESID 86 (E): 3.410 -0.054 1.519 0.197 1.490 -0.982 RESID 87 (L): 0.899 -0.220 0.503 0.337 0.258 1.433 RESID 88 (R): -3.104 0.247 -1.186 0.846 0.630 -0.590 RESID 89 (S): -1.406 0.308 -0.972 -0.938 0.622 0.081 RESID 90 (I): 2.921 0.204 -0.927 0.256 2.032 -0.502 RESID 91 (L): 0.549 0.318 -0.755 -1.522 0.933 0.353 RESID 92 (N): 4.246 0.122 0.091 -1.646 -3.196 0.458 RESID 93 (L): -2.819 -0.450 -1.541 -0.535 1.491 -0.442 RESID 94 (G): -3.457 ----- 0.672 0.341 ----- -0.078 RESID 95 (T): -1.354 -0.180 2.244 1.096 -0.890 0.316 RESID 96 (F): 3.670 0.030 0.393 1.864 -2.292 0.562 RESID 97 (S): 0.740 0.026 0.416 -0.567 -0.228 0.634 RESID 98 (V): 0.487 1.015 1.640 -1.152 -0.009 0.116 RESID 99 (T): 1.770 0.021 0.329 -0.429 0.500 0.221 RESID 100 (L): -1.577 -0.378 1.338 0.974 -0.899 0.253 RESID 101 (S): -1.676 -0.304 0.905 0.768 -0.175 0.184 RESID 102 (T): 4.084 -0.627 0.204 1.532 -1.309 0.247 RESID 103 (D): 4.844 -0.210 -1.356 0.732 -0.301 0.273 RESID 104 (M): 1.129 0.012 0.355 -0.714 -0.618 0.114 RESID 105 (E): 1.244 0.020 0.624 1.503 -0.364 0.189 RESID 106 (M): 1.414 0.123 0.574 -1.046 -0.044 0.317 RESID 107 (K): -0.050 -0.252 0.199 -0.031 -2.344 0.503 RESID 108 (S): -3.373 0.072 0.649 -0.739 0.573 0.093 RESID 109 (V): 0.155 -0.165 0.766 1.505 -2.367 -0.012 RESID 110 (Y): 2.396 -0.295 0.168 1.806 2.417 -0.160 RESID 111 (Y): -1.963 0.057 0.193 0.826 1.399 0.046 RESID 112 (Y): -2.601 0.110 0.160 -1.189 2.629 0.372 RESID 113 (I): -3.951 0.654 0.153 -1.736 -1.639 0.063 RESID 114 (N): 3.262 0.030 1.134 0.270 -0.175 0.798 RESID 115 (N): 0.502 -0.371 3.781 -0.003 0.349 -0.081 RESID 116 (C): 4.620 0.146 -0.383 0.452 -0.062 0.438 RESID 117 (D): -1.975 0.145 0.272 -0.667 1.539 0.013 RESID 118 (T): 0.708 0.183 -0.500 -1.344 0.401 0.099 RESID 119 (D): -0.034 -0.192 0.049 -0.010 0.832 -0.092 RESID 120 (A): 3.339 -0.097 -0.038 0.077 -0.195 -0.093 RESID 121 (N): -0.415 0.038 -0.299 -1.412 -0.782 0.062 RESID 122 (V): 0.415 -0.374 0.895 1.315 -1.099 -0.109 RESID 123 (G): 1.126 ----- -0.804 -1.510 ----- 0.245 RESID 124 (S): -1.573 0.196 1.120 -1.641 0.350 -0.323 RESID 125 (D): 5.368 -0.001 2.269 1.194 -1.487 0.098 RESID 126 (V): 3.270 0.177 0.039 2.078 0.290 0.093 RESID 127 (E): 1.022 -0.177 ----- -0.329 -0.298 0.067 RESID 128 (H): ----- -0.231 -0.064 2.565 0.518 ----- RESID 129 (Y): -0.281 -0.412 1.972 -0.045 0.438 0.334 RESID 130 (L): -2.364 -0.002 0.330 1.315 0.270 0.538 RESID 131 (T): 3.863 -0.238 0.864 1.686 -0.344 0.182 RESID 132 (R): 1.646 -0.082 0.707 1.469 0.499 0.172 RESID 133 (W): -0.172 -0.018 -0.083 0.354 -0.157 0.499 RESID 134 (I): -0.754 0.367 -1.295 -3.187 -0.761 1.408 RESID 135 (S): 1.745 0.104 -1.534 1.487 0.116 -0.405 RESID 136 (L): -1.299 0.067 -0.416 -0.392 1.050 -0.613 RESID 137 (Y): -2.310 0.038 -0.579 -0.371 0.537 -0.424 RESID 138 (I): -2.150 0.741 -0.103 -1.687 -0.360 -0.170 RESID 139 (R): 0.613 -0.042 -0.654 -0.883 -0.091 -1.045 RESID 140 (I): 0.284 -0.032 -0.368 -0.280 1.232 -0.844 RESID 141 (F): -1.749 -0.110 0.124 -0.650 -0.647 -0.765 RESID 142 (D): -4.210 -0.115 -0.252 0.459 0.866 -0.546 RESID 143 (L): 1.082 -0.054 0.245 1.402 0.605 0.136 RESID 144 (N): -1.241 0.035 0.114 -0.522 -0.670 0.216 RESID 145 (F): -0.632 -0.117 0.274 2.460 -0.427 -0.452 RESID 146 (V): 3.500 -0.313 ----- 0.467 1.847 -0.538 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 140 Average Difference: -0.460 +/- 2.620 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 149 Average Difference: -0.036 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.008 ppm Count: 139 Average Difference: -0.139 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.163 ppm Count: 146 Average Difference: -0.138 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 143 Average Difference: -0.264 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 140 Average Difference: -0.164 +/- 0.565 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 121.242 0.219 RESID 1 (M): HA 4.581 4.581 4.502 0.079 RESID 1 (M): C 175.184 175.184 175.868 -0.684 RESID 1 (M): CA 55.447 55.447 55.339 0.108 RESID 1 (M): CB 34.107 34.107 33.608 0.499 RESID 1 (M): H 8.431 8.431 8.146 0.285 RESID 2 (L): N 123.575 123.575 122.702 0.873 RESID 2 (L): HA 4.470 4.470 4.406 0.064 RESID 2 (L): C 176.479 176.479 176.661 -0.182 RESID 2 (L): CA 54.544 54.544 55.070 -0.526 RESID 2 (L): CB 43.200 43.200 41.974 1.226 RESID 2 (L): H 8.678 8.678 7.587 1.091 RESID 3 (T): N 119.326 119.326 116.037 3.289 RESID 3 (T): HA 4.398 4.398 4.548 -0.150 RESID 3 (T): C 173.920 173.920 175.926 -2.006 RESID 3 (T): CA 61.025 61.025 60.995 0.031 RESID 3 (T): CB 71.090 71.090 70.246 0.843 RESID 3 (T): H 8.541 8.541 8.308 0.233 RESID 4 (L): N 122.107 122.107 120.282 1.825 RESID 4 (L): HA 3.288 3.288 3.117 0.171 RESID 4 (L): CA 59.092 59.092 58.142 0.950 RESID 4 (L): CB 38.806 38.806 39.021 -0.215 RESID 4 (L): H 8.777 8.777 8.646 0.131 RESID 5 (P): HA 4.346 4.346 4.386 -0.040 RESID 5 (P): C 179.812 179.812 177.852 1.960 RESID 5 (P): CA 66.260 66.260 64.944 1.316 RESID 5 (P): CB 31.059 31.059 31.004 0.055 RESID 6 (E): N 117.744 117.744 116.680 1.064 RESID 6 (E): HA 4.026 4.026 4.227 -0.201 RESID 6 (E): C 178.359 178.359 177.145 1.214 RESID 6 (E): CA 59.103 59.103 58.438 0.665 RESID 6 (E): CB 30.270 30.270 30.168 0.102 RESID 6 (E): H 7.088 7.088 7.994 -0.906 RESID 7 (Y): N 120.825 120.825 118.610 2.215 RESID 7 (Y): HA 3.895 3.895 4.359 -0.464 RESID 7 (Y): C 176.641 176.641 177.322 -0.681 RESID 7 (Y): CA 61.519 61.519 60.003 1.516 RESID 7 (Y): CB 37.727 37.727 38.892 -1.165 RESID 7 (Y): H 8.310 8.310 7.655 0.655 RESID 8 (N): N 118.086 118.086 118.072 0.014 RESID 8 (N): HA 4.318 4.318 3.983 0.335 RESID 8 (N): C 179.060 179.060 177.687 1.373 RESID 8 (N): CA 55.774 55.774 56.256 -0.482 RESID 8 (N): CB 38.309 38.309 38.040 0.269 RESID 8 (N): H 8.791 8.791 8.144 0.647 RESID 9 (E): N 120.057 120.057 119.770 0.287 RESID 9 (E): HA 4.113 4.113 4.125 -0.012 RESID 9 (E): C 177.853 177.853 177.033 0.820 RESID 9 (E): CA 58.506 58.506 58.587 -0.081 RESID 9 (E): CB 29.641 29.641 29.500 0.141 RESID 9 (E): H 8.013 8.013 8.270 -0.257 RESID 10 (Q): N 116.468 116.468 116.365 0.103 RESID 10 (Q): HA 4.450 4.450 4.574 -0.123 RESID 10 (Q): C 177.470 177.470 175.952 1.518 RESID 10 (Q): CA 56.997 56.997 54.897 2.100 RESID 10 (Q): CB 30.725 30.725 29.110 1.615 RESID 10 (Q): H 7.488 7.488 7.514 -0.026 RESID 11 (I): N 124.393 124.393 122.529 1.864 RESID 11 (I): HA 3.828 3.828 3.796 0.032 RESID 11 (I): CA 63.506 63.506 65.309 -1.804 RESID 11 (I): CB 34.258 34.258 35.746 -1.488 RESID 11 (I): H 7.605 7.605 7.181 0.424 RESID 12 (P): HA 4.237 4.237 4.501 -0.264 RESID 12 (P): C 179.113 179.113 176.583 2.530 RESID 12 (P): CA 66.427 66.427 64.505 1.922 RESID 12 (P): CB 31.077 31.077 30.797 0.281 RESID 13 (N): N 115.499 115.499 116.163 -0.664 RESID 13 (N): HA 4.592 4.592 4.697 -0.105 RESID 13 (N): C 178.208 178.208 176.819 1.389 RESID 13 (N): CA 55.791 55.791 54.794 0.997 RESID 13 (N): CB 38.044 38.044 38.599 -0.555 RESID 13 (N): H 7.793 7.793 7.719 0.074 RESID 14 (V): N 121.205 121.205 120.999 0.206 RESID 14 (V): HA 3.700 3.700 3.857 -0.157 RESID 14 (V): C 176.999 176.999 177.256 -0.257 RESID 14 (V): CA 66.544 66.544 66.143 0.401 RESID 14 (V): CB 31.425 31.425 31.818 -0.393 RESID 14 (V): H 7.704 7.704 7.488 0.216 RESID 15 (R): N 121.067 121.067 119.317 1.750 RESID 15 (R): HA 3.714 3.714 4.086 -0.372 RESID 15 (R): C 178.150 178.150 178.314 -0.164 RESID 15 (R): CA 60.520 60.520 59.418 1.102 RESID 15 (R): CB 30.215 30.215 29.517 0.698 RESID 15 (R): H 8.855 8.855 7.711 1.144 RESID 16 (S): N 112.741 112.741 114.768 -2.027 RESID 16 (S): HA 4.245 4.245 4.344 -0.099 RESID 16 (S): C 177.177 177.177 176.062 1.115 RESID 16 (S): CA 61.756 61.756 60.946 0.810 RESID 16 (S): CB 62.785 62.785 63.019 -0.234 RESID 16 (S): H 7.987 7.987 8.243 -0.256 RESID 17 (L): N 122.703 122.703 119.661 3.042 RESID 17 (L): HA 4.257 4.257 4.508 -0.251 RESID 17 (L): C 179.350 179.350 178.397 0.953 RESID 17 (L): CA 58.484 58.484 56.901 1.583 RESID 17 (L): CB 42.475 42.475 41.810 0.664 RESID 17 (L): H 7.728 7.728 7.340 0.388 RESID 18 (L): N 116.536 116.536 120.819 -4.283 RESID 18 (L): HA 4.231 4.231 4.143 0.088 RESID 18 (L): C 178.556 178.556 178.753 -0.197 RESID 18 (L): CA 57.275 57.275 57.968 -0.693 RESID 18 (L): CB 41.716 41.716 41.014 0.702 RESID 18 (L): H 8.367 8.367 8.800 -0.433 RESID 19 (T): N 111.172 111.172 109.824 1.348 RESID 19 (T): HA 4.072 4.072 4.076 -0.004 RESID 19 (T): C 175.433 175.433 175.932 -0.499 RESID 19 (T): CA 65.421 65.421 65.157 0.264 RESID 19 (T): CB 69.541 69.541 67.931 1.610 RESID 19 (T): H 7.926 7.926 7.648 0.278 RESID 20 (K): N 117.696 117.696 118.622 -0.926 RESID 20 (K): HA 4.351 4.351 4.278 0.073 RESID 20 (K): C 176.229 176.229 177.746 -1.517 RESID 20 (K): CA 56.514 56.514 56.698 -0.184 RESID 20 (K): CB 32.349 32.349 32.216 0.133 RESID 20 (K): H 7.350 7.350 7.726 -0.376 RESID 21 (W): N 123.258 123.258 122.459 0.799 RESID 21 (W): HA 4.768 4.768 4.566 0.202 RESID 21 (W): C 177.333 177.333 176.781 0.552 RESID 21 (W): CA 54.466 54.466 58.677 -4.211 RESID 21 (W): CB 28.882 28.882 28.722 0.160 RESID 21 (W): H 7.710 7.710 8.184 -0.474 RESID 22 (A): N 133.336 133.336 128.044 5.292 RESID 22 (A): HA 4.146 4.146 4.329 -0.183 RESID 22 (A): C 177.467 177.467 177.561 -0.094 RESID 22 (A): CA 54.855 54.855 52.590 2.265 RESID 22 (A): CB 18.964 18.964 19.408 -0.444 RESID 22 (A): H 9.658 9.658 8.879 0.779 RESID 23 (K): N 111.352 111.352 117.531 -6.179 RESID 23 (K): HA 4.000 4.000 4.046 -0.046 RESID 23 (K): C 175.467 175.467 175.906 -0.439 RESID 23 (K): CA 56.522 56.522 57.933 -1.411 RESID 23 (K): CB 33.306 33.306 32.310 0.995 RESID 23 (K): H 5.756 5.756 7.964 -2.208 RESID 24 (V): N 119.937 119.937 118.399 1.538 RESID 24 (V): HA 3.378 3.378 3.627 -0.249 RESID 24 (V): C 175.634 175.634 175.879 -0.245 RESID 24 (V): CA 64.463 64.463 63.878 0.585 RESID 24 (V): CB 32.021 32.021 31.107 0.914 RESID 24 (V): H 7.179 7.179 7.368 -0.189 RESID 25 (E): N 127.218 127.218 126.567 0.651 RESID 25 (E): HA 4.408 4.408 4.388 0.020 RESID 25 (E): C 176.448 176.448 176.336 0.112 RESID 25 (E): CA 56.976 56.976 56.844 0.132 RESID 25 (E): CB 31.406 31.406 30.879 0.527 RESID 25 (E): H 9.017 9.017 8.685 0.332 RESID 26 (R): N 117.397 117.397 120.305 -2.908 RESID 26 (R): HA 4.527 4.527 4.525 0.002 RESID 26 (R): C 173.508 173.508 174.181 -0.673 RESID 26 (R): CA 56.216 56.216 55.070 1.146 RESID 26 (R): CB 33.963 33.963 32.089 1.874 RESID 26 (R): H 7.521 7.521 7.449 0.072 RESID 27 (I): N 123.297 123.297 125.940 -2.643 RESID 27 (I): HA 4.681 4.681 4.331 0.350 RESID 27 (I): C 173.872 173.872 174.709 -0.837 RESID 27 (I): CA 61.090 61.090 60.549 0.541 RESID 27 (I): CB 40.685 40.685 38.213 2.472 RESID 27 (I): H 8.662 8.662 8.604 0.058 RESID 28 (Q): N 125.810 125.810 127.261 -1.451 RESID 28 (Q): HA 4.752 4.752 4.658 0.094 RESID 28 (Q): C 174.329 174.329 173.996 0.333 RESID 28 (Q): CA 54.069 54.069 54.249 -0.180 RESID 28 (Q): CB 32.942 32.942 33.323 -0.381 RESID 28 (Q): H 9.282 9.282 8.584 0.698 RESID 29 (D): N 125.001 125.001 122.789 2.212 RESID 29 (D): HA 4.886 4.886 4.804 0.082 RESID 29 (D): C 175.522 175.522 174.875 0.647 RESID 29 (D): CA 55.456 55.456 52.663 2.793 RESID 29 (D): CB 41.323 41.323 43.270 -1.947 RESID 29 (D): H 8.666 8.666 8.438 0.228 RESID 30 (V): N 116.978 116.978 114.932 2.046 RESID 30 (V): HA 4.644 4.644 4.564 0.080 RESID 30 (V): C 175.448 175.448 174.566 0.882 RESID 30 (V): CA 59.178 59.178 59.146 0.032 RESID 30 (V): CB 35.124 35.124 34.655 0.469 RESID 30 (V): H 7.784 7.784 8.130 -0.346 RESID 31 (Q): N 121.763 121.763 123.750 -1.987 RESID 31 (Q): HA 4.033 4.033 4.125 -0.092 RESID 31 (Q): C 176.620 176.620 175.195 1.425 RESID 31 (Q): CA 58.183 58.183 57.747 0.436 RESID 31 (Q): CB 28.042 28.042 28.024 0.018 RESID 31 (Q): H 8.515 8.515 8.700 -0.185 RESID 32 (D): N 121.199 121.199 119.431 1.768 RESID 32 (D): HA 4.975 4.975 4.512 0.463 RESID 32 (D): C 176.998 176.998 174.829 2.169 RESID 32 (D): CA 55.528 55.528 54.590 0.938 RESID 32 (D): CB 40.659 40.659 39.526 1.133 RESID 32 (D): H 9.134 9.134 8.437 0.697 RESID 33 (G): N 106.691 106.691 102.570 4.121 RESID 33 (G): C 171.453 171.453 171.932 -0.479 RESID 33 (G): CA 47.365 47.365 45.871 1.494 RESID 33 (G): H 8.104 8.104 7.960 0.144 RESID 34 (L): N 119.801 119.801 119.687 0.114 RESID 34 (L): HA 5.283 5.283 4.739 0.544 RESID 34 (L): C 174.568 174.568 174.075 0.493 RESID 34 (L): CA 53.568 53.568 55.301 -1.733 RESID 34 (L): CB 49.272 49.272 47.317 1.955 RESID 34 (L): H 8.491 8.491 8.119 0.372 RESID 35 (Q): N 121.349 121.349 123.434 -2.085 RESID 35 (Q): HA 5.217 5.217 5.617 -0.400 RESID 35 (Q): C 174.530 174.530 174.170 0.360 RESID 35 (Q): CA 54.764 54.764 53.852 0.912 RESID 35 (Q): CB 31.480 31.480 31.256 0.224 RESID 35 (Q): H 8.992 8.992 9.012 -0.020 RESID 36 (L): N 126.882 126.882 127.904 -1.022 RESID 36 (L): HA 5.358 5.358 5.233 0.125 RESID 36 (L): C 174.519 174.519 175.820 -1.301 RESID 36 (L): CA 54.931 54.931 53.492 1.439 RESID 36 (L): CB 45.251 45.251 44.735 0.516 RESID 36 (L): H 9.826 9.826 8.618 1.208 RESID 37 (D): N 122.748 122.748 123.198 -0.450 RESID 37 (D): HA 5.449 5.449 4.930 0.519 RESID 37 (D): C 175.197 175.197 175.237 -0.040 RESID 37 (D): CA 53.379 53.379 53.068 0.311 RESID 37 (D): CB 42.062 42.062 41.113 0.949 RESID 37 (D): H 8.556 8.556 8.323 0.233 RESID 38 (V): N 124.835 124.835 124.906 -0.071 RESID 38 (V): HA 4.141 4.141 3.949 0.192 RESID 38 (V): C 174.081 174.081 175.681 -1.600 RESID 38 (V): CA 60.442 60.442 60.731 -0.289 RESID 38 (V): CB 34.594 34.594 31.437 3.157 RESID 38 (V): H 9.495 9.495 8.365 1.130 RESID 39 (R): N 131.221 131.221 128.296 2.925 RESID 39 (R): HA 4.516 4.516 4.602 -0.086 RESID 39 (R): C 174.144 174.144 176.121 -1.977 RESID 39 (R): CA 53.504 53.504 53.684 -0.180 RESID 39 (R): CB 28.119 28.119 28.004 0.115 RESID 39 (R): H 9.046 9.046 8.490 0.556 RESID 40 (L): N 129.501 129.501 122.598 6.903 RESID 40 (L): HA 4.026 4.026 3.962 0.064 RESID 40 (L): C 176.934 176.934 176.854 0.080 RESID 40 (L): CA 57.863 57.863 57.413 0.450 RESID 40 (L): CB 43.748 43.748 42.376 1.372 RESID 40 (L): H 7.786 7.786 8.031 -0.245 RESID 41 (K): N 112.553 112.553 114.761 -2.208 RESID 41 (K): HA 4.694 4.694 4.456 0.238 RESID 41 (K): CA 54.179 54.179 55.578 -1.399 RESID 41 (K): CB 36.003 36.003 34.856 1.147 RESID 41 (K): H 8.313 8.313 7.622 0.691 RESID 42 (T): HA 3.860 3.860 4.190 -0.330 RESID 42 (T): C 174.883 174.883 174.223 0.660 RESID 42 (T): CA 66.494 66.494 64.814 1.680 RESID 42 (T): CB 68.508 68.508 68.850 -0.342 RESID 43 (D): N 114.795 114.795 117.834 -3.039 RESID 43 (D): HA 4.829 4.829 4.963 -0.134 RESID 43 (D): C 176.791 176.791 174.918 1.873 RESID 43 (D): CA 52.921 52.921 53.756 -0.835 RESID 43 (D): CB 42.070 42.070 41.835 0.235 RESID 43 (D): H 7.759 7.759 8.043 -0.284 RESID 44 (T): N 115.323 115.323 117.215 -1.892 RESID 44 (T): HA 5.303 5.303 4.944 0.359 RESID 44 (T): C 171.480 171.480 172.922 -1.442 RESID 44 (T): CA 62.732 62.732 61.981 0.751 RESID 44 (T): CB 72.378 72.378 71.993 0.385 RESID 44 (T): H 7.551 7.551 8.117 -0.566 RESID 45 (L): N 130.323 130.323 127.697 2.626 RESID 45 (L): HA 4.954 4.954 5.203 -0.249 RESID 45 (L): C 174.048 174.048 174.232 -0.184 RESID 45 (L): CA 53.357 53.357 53.550 -0.193 RESID 45 (L): CB 45.735 45.735 46.341 -0.606 RESID 45 (L): H 9.590 9.590 8.577 1.013 RESID 46 (L): N 127.468 127.468 127.684 -0.216 RESID 46 (L): HA 5.150 5.150 5.255 -0.105 RESID 46 (L): C 173.309 173.309 175.141 -1.832 RESID 46 (L): CA 53.587 53.587 53.508 0.080 RESID 46 (L): CB 45.122 45.122 43.520 1.602 RESID 46 (L): H 9.673 9.673 9.251 0.422 RESID 47 (E): N 131.371 131.371 128.574 2.797 RESID 47 (E): HA 5.222 5.222 4.808 0.414 RESID 47 (E): C 173.970 173.970 175.035 -1.065 RESID 47 (E): CA 54.673 54.673 55.535 -0.862 RESID 47 (E): CB 31.910 31.910 30.720 1.190 RESID 47 (E): H 9.400 9.400 8.623 0.777 RESID 48 (L): N 129.742 129.742 128.390 1.352 RESID 48 (L): HA 4.987 4.987 4.446 0.541 RESID 48 (L): C 174.115 174.115 174.861 -0.746 RESID 48 (L): CA 54.673 54.673 54.199 0.474 RESID 48 (L): CB 45.638 45.638 44.180 1.458 RESID 48 (L): H 9.433 9.433 8.001 1.432 RESID 49 (H): N 126.356 126.356 124.309 2.047 RESID 49 (H): HA 5.420 5.420 5.619 -0.199 RESID 49 (H): C 174.293 174.293 174.808 -0.515 RESID 49 (H): CA 55.626 55.626 53.397 2.229 RESID 49 (H): CB 33.850 33.850 31.680 2.171 RESID 49 (H): H 9.575 9.575 8.749 0.826 RESID 50 (I): N 123.679 123.679 126.538 -2.859 RESID 50 (I): HA 5.246 5.246 4.460 0.786 RESID 50 (I): C 175.021 175.021 173.734 1.287 RESID 50 (I): CA 60.592 60.592 60.143 0.449 RESID 50 (I): CB 40.771 40.771 39.638 1.133 RESID 50 (I): H 8.991 8.991 8.496 0.495 RESID 51 (Y): N 126.281 126.281 125.446 0.835 RESID 51 (Y): HA 5.471 5.471 5.268 0.203 RESID 51 (Y): C 171.145 171.145 173.589 -2.444 RESID 51 (Y): CA 55.612 55.612 55.093 0.519 RESID 51 (Y): CB 41.121 41.121 40.549 0.572 RESID 51 (Y): H 9.189 9.189 7.695 1.494 RESID 52 (Y): N 120.025 120.025 126.000 -5.975 RESID 52 (Y): HA 3.807 3.807 3.947 -0.140 RESID 52 (Y): C 173.874 173.874 174.345 -0.471 RESID 52 (Y): CA 56.962 56.962 59.196 -2.234 RESID 52 (Y): CB 39.544 39.544 39.117 0.427 RESID 52 (Y): H 7.985 7.985 8.697 -0.712 RESID 53 (D): N 127.411 127.411 123.819 3.592 RESID 53 (D): HA 4.693 4.693 4.753 -0.060 RESID 53 (D): C 175.962 175.962 175.363 0.599 RESID 53 (D): CA 52.977 52.977 51.823 1.154 RESID 53 (D): CB 43.028 43.028 43.236 -0.208 RESID 53 (D): H 7.449 7.449 7.756 -0.307 RESID 54 (H): N 124.486 124.486 123.689 0.797 RESID 54 (H): HA 3.979 3.979 4.202 -0.223 RESID 54 (H): C 175.406 175.406 175.093 0.313 RESID 54 (H): CA 58.617 58.617 56.741 1.876 RESID 54 (H): CB 31.417 31.417 29.078 2.339 RESID 54 (H): H 8.512 8.512 8.622 -0.110 RESID 55 (V): N 120.625 120.625 118.834 1.791 RESID 55 (V): HA 3.536 3.536 3.655 -0.119 RESID 55 (V): C 177.379 177.379 176.115 1.264 RESID 55 (V): CA 65.174 65.174 65.941 -0.766 RESID 55 (V): CB 31.274 31.274 32.030 -0.756 RESID 55 (V): H 8.397 8.397 7.557 0.840 RESID 56 (Y): N 115.771 115.771 114.534 1.237 RESID 56 (Y): HA 4.266 4.266 4.608 -0.342 RESID 56 (Y): C 174.645 174.645 174.775 -0.130 RESID 56 (Y): CA 58.726 58.726 57.465 1.261 RESID 56 (Y): CB 39.566 39.566 39.985 -0.419 RESID 56 (Y): H 7.641 7.641 7.452 0.189 RESID 57 (H): N 116.177 116.177 116.131 0.046 RESID 57 (H): HA 3.747 3.747 4.187 -0.440 RESID 57 (H): C 172.860 172.860 173.900 -1.040 RESID 57 (H): CA 56.648 56.648 57.437 -0.789 RESID 57 (H): CB 25.302 25.302 27.120 -1.818 RESID 57 (H): H 7.764 7.764 7.393 0.371 RESID 58 (V): N 104.729 104.729 112.139 -7.410 RESID 58 (V): HA 4.700 4.700 4.692 0.008 RESID 58 (V): CA 56.332 56.332 58.656 -2.324 RESID 58 (V): CB 34.213 34.213 34.105 0.108 RESID 58 (V): H 6.310 6.310 7.405 -1.095 RESID 59 (P): HA 4.345 4.345 4.279 0.066 RESID 59 (P): C 174.254 174.254 175.428 -1.174 RESID 59 (P): CA 61.590 61.590 61.912 -0.322 RESID 59 (P): CB 29.776 29.776 31.128 -1.351 RESID 60 (S): N 116.530 116.530 115.135 1.395 RESID 60 (S): HA 4.899 4.899 4.782 0.117 RESID 60 (S): CA 57.691 57.691 56.510 1.181 RESID 60 (S): CB 66.483 66.483 65.938 0.545 RESID 60 (S): H 8.854 8.854 7.875 0.979 RESID 61 (I): HA 5.704 5.704 4.218 1.486 RESID 61 (I): C 176.160 176.160 173.929 2.231 RESID 61 (I): CA 59.918 59.918 61.112 -1.194 RESID 61 (I): CB 42.789 42.789 41.653 1.136 RESID 62 (K): N 123.794 123.794 128.609 -4.815 RESID 62 (K): HA 5.694 5.694 4.716 0.978 RESID 62 (K): C 174.598 174.598 174.311 0.287 RESID 62 (K): CA 54.508 54.508 55.078 -0.570 RESID 62 (K): CB 35.703 35.703 35.403 0.300 RESID 62 (K): H 9.011 9.011 8.196 0.815 RESID 63 (F): N 116.267 116.267 122.327 -6.060 RESID 63 (F): HA 6.313 6.313 5.613 0.700 RESID 63 (F): C 173.139 173.139 173.742 -0.603 RESID 63 (F): CA 56.593 56.593 55.085 1.508 RESID 63 (F): CB 42.941 42.941 42.844 0.097 RESID 63 (F): H 9.776 9.776 7.655 2.121 RESID 64 (R): N 116.428 116.428 119.744 -3.316 RESID 64 (R): HA 4.781 4.781 4.780 0.001 RESID 64 (R): C 173.867 173.867 174.831 -0.964 RESID 64 (R): CA 55.757 55.757 54.815 0.942 RESID 64 (R): CB 35.068 35.068 33.620 1.448 RESID 64 (R): H 9.257 9.257 8.272 0.985 RESID 65 (L): N 121.826 121.826 124.810 -2.984 RESID 65 (L): HA 5.449 5.449 4.461 0.988 RESID 65 (L): C 174.002 174.002 176.592 -2.590 RESID 65 (L): CA 53.826 53.826 55.709 -1.883 RESID 65 (L): CB 46.672 46.672 42.775 3.897 RESID 65 (L): H 9.041 9.041 8.850 0.191 RESID 66 (W): N 120.671 120.671 123.154 -2.483 RESID 66 (W): HA 5.323 5.323 5.172 0.151 RESID 66 (W): C 175.763 175.763 175.708 0.055 RESID 66 (W): CA 55.082 55.082 56.408 -1.326 RESID 66 (W): CB 33.171 33.171 33.578 -0.407 RESID 66 (W): H 9.366 9.366 8.920 0.446 RESID 67 (S): N 117.273 117.273 117.579 -0.306 RESID 67 (S): HA 5.297 5.297 5.143 0.154 RESID 67 (S): C 174.327 174.327 174.108 0.219 RESID 67 (S): CA 56.883 56.883 56.677 0.206 RESID 67 (S): CB 65.230 65.230 63.883 1.347 RESID 67 (S): H 9.750 9.750 9.381 0.369 RESID 68 (L): N 126.002 126.002 130.039 -4.037 RESID 68 (L): HA 4.758 4.758 4.463 0.295 RESID 68 (L): C 176.022 176.022 176.286 -0.264 RESID 68 (L): CA 54.379 54.379 55.884 -1.505 RESID 68 (L): CB 43.371 43.371 42.408 0.963 RESID 68 (L): H 8.119 8.119 7.903 0.216 RESID 69 (D): N 124.828 124.828 125.260 -0.432 RESID 69 (D): HA 4.781 4.781 4.957 -0.176 RESID 69 (D): C 176.396 176.396 175.824 0.572 RESID 69 (D): CA 54.383 54.383 53.561 0.822 RESID 69 (D): CB 41.992 41.992 43.354 -1.362 RESID 69 (D): H 8.572 8.572 8.170 0.402 RESID 70 (T): N 114.913 114.913 114.731 0.182 RESID 70 (T): HA 4.531 4.531 4.450 0.081 RESID 70 (T): C 174.451 174.451 175.287 -0.836 RESID 70 (T): CA 61.742 61.742 60.910 0.832 RESID 70 (T): CB 69.950 69.950 68.716 1.234 RESID 70 (T): H 8.403 8.403 8.528 -0.125 RESID 71 (E): N 123.605 123.605 121.099 2.506 RESID 71 (E): HA 4.241 4.241 3.989 0.252 RESID 71 (E): C 176.451 176.451 177.631 -1.180 RESID 71 (E): CA 57.207 57.207 58.875 -1.668 RESID 71 (E): CB 30.410 30.410 29.532 0.878 RESID 71 (E): H 8.542 8.542 8.654 -0.112 RESID 72 (E): N 119.641 119.641 116.722 2.919 RESID 72 (E): HA 4.111 4.111 4.418 -0.307 RESID 72 (E): C 175.577 175.577 175.800 -0.223 RESID 72 (E): CA 57.097 57.097 56.140 0.957 RESID 72 (E): CB 29.343 29.343 30.513 -1.170 RESID 72 (E): H 8.503 8.503 8.061 0.442 RESID 73 (D): N 117.882 117.882 118.545 -0.663 RESID 73 (D): HA 4.571 4.571 4.452 0.119 RESID 73 (D): C 176.077 176.077 175.219 0.858 RESID 73 (D): CA 54.494 54.494 55.067 -0.573 RESID 73 (D): CB 40.938 40.938 39.520 1.417 RESID 73 (D): H 8.228 8.228 8.208 0.020 RESID 74 (I): N 120.809 120.809 115.205 5.604 RESID 74 (I): HA 4.209 4.209 4.353 -0.144 RESID 74 (I): C 175.939 175.939 175.839 0.100 RESID 74 (I): CA 61.326 61.326 60.802 0.524 RESID 74 (I): CB 38.669 38.669 37.634 1.035 RESID 74 (I): H 8.089 8.089 7.965 0.124 RESID 75 (S): N 119.402 119.402 116.181 3.221 RESID 75 (S): HA 4.652 4.652 4.222 0.430 RESID 75 (S): C 174.313 174.313 174.196 0.117 RESID 75 (S): CA 58.778 58.778 58.343 0.435 RESID 75 (S): CB 63.860 63.860 62.596 1.264 RESID 75 (S): H 8.449 8.449 8.134 0.315 RESID 76 (S): N 118.644 118.644 115.367 3.277 RESID 76 (S): HA 4.588 4.588 4.499 0.089 RESID 76 (S): C 173.094 173.094 173.442 -0.348 RESID 76 (S): CA 57.772 57.772 58.403 -0.631 RESID 76 (S): CB 64.461 64.461 64.353 0.108 RESID 76 (S): H 8.280 8.280 7.724 0.556 RESID 77 (L): N 123.896 123.896 114.821 9.075 RESID 77 (L): HA 4.998 4.998 5.183 -0.185 RESID 77 (L): C 177.081 177.081 175.406 1.675 RESID 77 (L): CA 55.008 55.008 54.365 0.643 RESID 77 (L): CB 44.021 44.021 45.577 -1.556 RESID 77 (L): H 7.981 7.981 8.189 -0.208 RESID 78 (R): N 123.195 123.195 120.248 2.947 RESID 78 (R): HA 4.959 4.959 4.778 0.181 RESID 78 (R): C 174.994 174.994 174.411 0.583 RESID 78 (R): CA 54.664 54.664 54.924 -0.260 RESID 78 (R): CB 33.280 33.280 33.451 -0.171 RESID 78 (R): H 9.013 9.013 8.471 0.542 RESID 79 (L): N 128.388 128.388 125.405 2.983 RESID 79 (L): HA 3.778 3.778 3.922 -0.144 RESID 79 (L): C 177.216 177.216 175.830 1.386 RESID 79 (L): CA 56.049 56.049 55.701 0.348 RESID 79 (L): CB 42.285 42.285 42.131 0.154 RESID 79 (L): H 8.807 8.807 8.556 0.251 RESID 80 (L): N 127.521 127.521 126.088 1.433 RESID 80 (L): HA 4.563 4.563 4.700 -0.137 RESID 80 (L): C 176.354 176.354 176.338 0.016 RESID 80 (L): CA 54.161 54.161 53.841 0.320 RESID 80 (L): CB 43.410 43.410 43.859 -0.449 RESID 80 (L): H 8.478 8.478 8.521 -0.043 RESID 81 (T): N 121.108 121.108 115.568 5.540 RESID 81 (T): HA 4.391 4.391 4.961 -0.570 RESID 81 (T): C 173.678 173.678 173.730 -0.052 RESID 81 (T): CA 61.112 61.112 61.552 -0.440 RESID 81 (T): CB 68.941 68.941 69.535 -0.594 RESID 81 (T): H 8.735 8.735 8.160 0.575 RESID 82 (L): N 125.276 125.276 123.645 1.631 RESID 82 (L): HA 4.771 4.771 4.909 -0.138 RESID 82 (L): C 177.192 177.192 175.506 1.686 RESID 82 (L): CA 53.414 53.414 53.664 -0.250 RESID 82 (L): CB 44.525 44.525 44.194 0.332 RESID 82 (L): H 7.985 7.985 8.146 -0.161 RESID 83 (S): N 118.590 118.590 115.465 3.125 RESID 83 (S): HA 4.591 4.591 4.391 0.200 RESID 83 (S): C 174.317 174.317 175.419 -1.102 RESID 83 (S): CA 57.202 57.202 58.658 -1.456 RESID 83 (S): CB 65.345 65.345 63.578 1.767 RESID 83 (S): H 9.214 9.214 8.505 0.709 RESID 84 (D): N 121.149 121.149 119.918 1.231 RESID 84 (D): HA 4.343 4.343 4.474 -0.131 RESID 84 (D): C 178.027 178.027 178.484 -0.457 RESID 84 (D): CA 58.791 58.791 57.378 1.413 RESID 84 (D): CB 41.986 41.986 40.364 1.622 RESID 84 (D): H 9.014 9.014 8.744 0.270 RESID 85 (S): N 111.874 111.874 114.428 -2.554 RESID 85 (S): HA 4.110 4.110 4.235 -0.125 RESID 85 (S): C 177.696 177.696 176.467 1.229 RESID 85 (S): CA 61.560 61.560 60.798 0.762 RESID 85 (S): CB 62.355 62.355 62.735 -0.380 RESID 85 (S): H 8.467 8.467 8.244 0.223 RESID 86 (E): N 122.948 122.948 119.865 3.083 RESID 86 (E): HA 4.077 4.077 4.130 -0.052 RESID 86 (E): C 180.335 180.335 177.597 2.738 RESID 86 (E): CA 59.036 59.036 58.672 0.364 RESID 86 (E): CB 30.819 30.819 29.395 1.424 RESID 86 (E): H 7.660 7.660 8.599 -0.939 RESID 87 (L): N 122.341 122.341 121.108 1.233 RESID 87 (L): HA 3.883 3.883 4.107 -0.225 RESID 87 (L): C 178.818 178.818 178.475 0.343 RESID 87 (L): CA 58.074 58.074 57.697 0.377 RESID 87 (L): CB 42.371 42.371 42.171 0.200 RESID 87 (L): H 8.878 8.878 7.620 1.258 RESID 88 (R): N 115.874 115.874 119.146 -3.272 RESID 88 (R): HA 4.126 4.126 3.834 0.292 RESID 88 (R): C 176.552 176.552 177.957 -1.405 RESID 88 (R): CA 58.720 58.720 58.532 0.188 RESID 88 (R): CB 29.785 29.785 29.157 0.628 RESID 88 (R): H 7.956 7.956 8.527 -0.571 RESID 89 (S): N 112.295 112.295 113.366 -1.071 RESID 89 (S): HA 4.565 4.565 4.256 0.309 RESID 89 (S): C 174.817 174.817 175.794 -0.977 RESID 89 (S): CA 60.043 60.043 60.913 -0.870 RESID 89 (S): CB 63.858 63.858 63.114 0.744 RESID 89 (S): H 7.481 7.481 7.530 -0.049 RESID 90 (I): N 116.577 116.577 113.130 3.447 RESID 90 (I): HA 4.438 4.438 4.285 0.153 RESID 90 (I): C 174.636 174.636 175.504 -0.868 RESID 90 (I): CA 62.262 62.262 61.413 0.849 RESID 90 (I): CB 40.609 40.609 38.494 2.115 RESID 90 (I): H 7.372 7.372 7.813 -0.441 RESID 91 (L): N 119.723 119.723 119.020 0.703 RESID 91 (L): HA 4.641 4.641 4.197 0.444 RESID 91 (L): C 175.178 175.178 176.419 -1.241 RESID 91 (L): CA 52.813 52.813 54.581 -1.768 RESID 91 (L): CB 43.673 43.673 42.625 1.048 RESID 91 (L): H 7.900 7.900 7.318 0.582 RESID 92 (N): N 119.687 119.687 118.124 1.563 RESID 92 (N): HA 4.983 4.983 4.896 0.087 RESID 92 (N): C 174.978 174.978 174.347 0.631 RESID 92 (N): CA 51.371 51.371 52.407 -1.036 RESID 92 (N): CB 37.731 37.731 39.459 -1.728 RESID 92 (N): H 8.916 8.916 8.504 0.412 RESID 93 (L): N 121.052 121.052 124.200 -3.148 RESID 93 (L): HA 3.946 3.946 4.500 -0.554 RESID 93 (L): C 177.367 177.367 178.622 -1.255 RESID 93 (L): CA 57.051 57.051 57.035 0.016 RESID 93 (L): CB 42.772 42.772 41.639 1.133 RESID 93 (L): H 8.172 8.172 8.664 -0.492 RESID 94 (G): N 105.340 105.340 107.303 -1.963 RESID 94 (G): C 176.133 176.133 175.787 0.346 RESID 94 (G): CA 47.349 47.349 47.250 0.099 RESID 94 (G): H 8.281 8.281 8.433 -0.152 RESID 95 (T): N 117.040 117.040 117.550 -0.510 RESID 95 (T): HA 4.242 4.242 4.497 -0.255 RESID 95 (T): C 175.349 175.349 175.002 0.347 RESID 95 (T): CA 61.859 61.859 61.505 0.354 RESID 95 (T): CB 68.399 68.399 70.009 -1.610 RESID 95 (T): H 8.419 8.419 8.249 0.170 RESID 96 (F): N 122.590 122.590 120.433 2.157 RESID 96 (F): HA 4.722 4.722 4.438 0.284 RESID 96 (F): C 174.704 174.704 175.476 -0.772 RESID 96 (F): CA 58.599 58.599 58.908 -0.309 RESID 96 (F): CB 39.149 39.149 40.067 -0.918 RESID 96 (F): H 8.517 8.517 8.239 0.278 RESID 97 (S): N 114.201 114.201 112.914 1.287 RESID 97 (S): HA 4.859 4.859 4.918 -0.059 RESID 97 (S): C 173.002 173.002 172.520 0.482 RESID 97 (S): CA 57.346 57.346 57.513 -0.167 RESID 97 (S): CB 65.739 65.739 66.734 -0.995 RESID 97 (S): H 9.129 9.129 8.592 0.537 RESID 98 (V): N 120.191 120.191 118.833 1.358 RESID 98 (V): HA 5.519 5.519 4.522 0.997 RESID 98 (V): C 175.574 175.574 174.406 1.168 RESID 98 (V): CA 59.390 59.390 60.993 -1.603 RESID 98 (V): CB 35.426 35.426 35.583 -0.157 RESID 98 (V): H 8.655 8.655 8.452 0.203 RESID 99 (T): N 120.623 120.623 120.061 0.562 RESID 99 (T): HA 4.729 4.729 4.699 0.030 RESID 99 (T): C 172.605 172.605 172.331 0.274 RESID 99 (T): CA 61.114 61.114 61.911 -0.798 RESID 99 (T): CB 71.850 71.850 70.541 1.309 RESID 99 (T): H 8.997 8.997 8.802 0.195 RESID 100 (L): N 127.613 127.613 129.478 -1.865 RESID 100 (L): HA 4.949 4.949 5.361 -0.412 RESID 100 (L): C 176.666 176.666 175.707 0.959 RESID 100 (L): CA 54.689 54.689 53.779 0.910 RESID 100 (L): CB 43.166 43.166 43.575 -0.409 RESID 100 (L): H 8.766 8.766 8.547 0.219 RESID 101 (S): N 119.771 119.771 122.833 -3.062 RESID 101 (S): HA 4.749 4.749 4.870 -0.121 RESID 101 (S): C 173.477 173.477 173.424 0.053 RESID 101 (S): CA 57.514 57.514 56.894 0.620 RESID 101 (S): CB 65.024 65.024 64.793 0.231 RESID 101 (S): H 8.926 8.926 8.653 0.273 RESID 102 (T): N 117.853 117.853 122.050 -4.197 RESID 102 (T): HA 4.618 4.618 5.004 -0.386 RESID 102 (T): C 174.020 174.020 174.034 -0.014 RESID 102 (T): CA 61.991 61.991 61.484 0.507 RESID 102 (T): CB 69.972 69.972 71.439 -1.467 RESID 102 (T): H 8.409 8.409 8.586 -0.177 RESID 103 (D): N 125.295 125.295 122.901 2.394 RESID 103 (D): HA 4.708 4.708 4.885 -0.177 RESID 103 (D): C 176.908 176.908 178.145 -1.237 RESID 103 (D): CA 53.559 53.559 52.780 0.779 RESID 103 (D): CB 42.245 42.245 42.554 -0.309 RESID 103 (D): H 8.598 8.598 8.299 0.299 RESID 104 (M): N 122.470 122.470 121.517 0.953 RESID 104 (M): HA 4.270 4.270 4.288 -0.018 RESID 104 (M): C 177.354 177.354 176.152 1.202 RESID 104 (M): CA 57.300 57.300 57.752 -0.452 RESID 104 (M): CB 32.108 32.108 32.565 -0.457 RESID 104 (M): H 8.719 8.719 8.657 0.062 RESID 105 (E): N 118.752 118.752 117.045 1.707 RESID 105 (E): HA 4.236 4.236 4.254 -0.018 RESID 105 (E): C 177.172 177.172 176.399 0.773 RESID 105 (E): CA 57.729 57.729 56.414 1.315 RESID 105 (E): CB 29.776 29.776 29.782 -0.006 RESID 105 (E): H 8.306 8.306 7.931 0.375 RESID 106 (M): N 116.736 116.736 115.040 1.696 RESID 106 (M): HA 4.329 4.329 4.120 0.209 RESID 106 (M): C 176.319 176.319 175.173 1.146 RESID 106 (M): CA 55.514 55.514 56.597 -1.083 RESID 106 (M): CB 31.566 31.566 31.632 -0.066 RESID 106 (M): H 8.206 8.206 7.973 0.233 RESID 107 (K): N 117.661 117.661 116.390 1.271 RESID 107 (K): HA 4.086 4.086 4.260 -0.174 RESID 107 (K): C 176.049 176.049 175.694 0.355 RESID 107 (K): CA 57.100 57.100 57.379 -0.279 RESID 107 (K): CB 30.890 30.890 32.959 -2.069 RESID 107 (K): H 8.382 8.382 8.032 0.350 RESID 108 (S): N 113.019 113.019 115.206 -2.187 RESID 108 (S): HA 4.566 4.566 4.611 -0.045 RESID 108 (S): C 172.969 172.969 172.747 0.222 RESID 108 (S): CA 56.997 56.997 57.368 -0.371 RESID 108 (S): CB 65.035 65.035 64.344 0.691 RESID 108 (S): H 7.892 7.892 7.767 0.125 RESID 109 (V): N 121.915 121.915 121.965 -0.050 RESID 109 (V): HA 4.402 4.402 4.706 -0.304 RESID 109 (V): C 174.706 174.706 173.949 0.757 RESID 109 (V): CA 61.974 61.974 60.528 1.446 RESID 109 (V): CB 33.080 33.080 35.324 -2.244 RESID 109 (V): H 7.878 7.878 7.859 0.019 RESID 110 (Y): N 122.247 122.247 119.742 2.505 RESID 110 (Y): HA 4.336 4.336 4.436 -0.100 RESID 110 (Y): C 173.915 173.915 173.972 -0.057 RESID 110 (Y): CA 57.263 57.263 55.123 2.139 RESID 110 (Y): CB 43.222 43.222 40.484 2.738 RESID 110 (Y): H 8.317 8.317 8.117 0.200 RESID 111 (Y): N 117.096 117.096 118.801 -1.705 RESID 111 (Y): HA 4.869 4.869 4.522 0.347 RESID 111 (Y): C 175.418 175.418 174.890 0.528 RESID 111 (Y): CA 57.183 57.183 56.205 0.978 RESID 111 (Y): CB 38.681 38.681 36.581 2.099 RESID 111 (Y): H 8.690 8.690 8.279 0.411 RESID 112 (Y): N 120.208 120.208 122.642 -2.434 RESID 112 (Y): HA 4.939 4.939 4.734 0.205 RESID 112 (Y): C 176.674 176.674 176.352 0.322 RESID 112 (Y): CA 57.567 57.567 58.635 -1.068 RESID 112 (Y): CB 39.924 39.924 37.303 2.622 RESID 112 (Y): H 9.374 9.374 8.515 0.859 RESID 113 (I): N 121.490 121.490 124.873 -3.383 RESID 113 (I): HA 4.821 4.821 4.079 0.742 RESID 113 (I): C 176.329 176.329 176.117 0.212 RESID 113 (I): CA 60.039 60.039 61.567 -1.528 RESID 113 (I): CB 36.965 36.965 38.539 -1.574 RESID 113 (I): H 8.076 8.076 8.227 -0.151 RESID 114 (N): N 129.212 129.212 125.831 3.381 RESID 114 (N): HA 4.701 4.701 4.606 0.095 RESID 114 (N): C 175.914 175.914 174.528 1.386 RESID 114 (N): CA 55.022 55.022 54.495 0.527 RESID 114 (N): CB 38.549 38.549 38.658 -0.109 RESID 114 (N): H 8.959 8.959 8.177 0.782 RESID 115 (N): N 121.613 121.613 121.215 0.398 RESID 115 (N): HA 4.869 4.869 5.166 -0.297 RESID 115 (N): C 178.040 178.040 174.495 3.545 RESID 115 (N): CA 52.780 52.780 52.822 -0.042 RESID 115 (N): CB 39.096 39.096 38.652 0.444 RESID 115 (N): H 8.464 8.464 8.461 0.003 RESID 116 (C): N 120.777 120.777 115.529 5.248 RESID 116 (C): HA 3.744 3.744 3.832 -0.088 RESID 116 (C): C 174.635 174.635 173.750 0.885 RESID 116 (C): CA 60.087 60.087 59.615 0.471 RESID 116 (C): CB 27.456 27.456 27.809 -0.353 RESID 116 (C): H 8.256 8.256 7.788 0.468 RESID 117 (D): N 119.926 119.926 120.421 -0.495 RESID 117 (D): HA 4.899 4.899 4.819 0.080 RESID 117 (D): C 176.225 176.225 176.369 -0.144 RESID 117 (D): CA 53.410 53.410 53.915 -0.505 RESID 117 (D): CB 40.174 40.174 39.968 0.206 RESID 117 (D): H 8.420 8.420 8.004 0.416 RESID 118 (T): N 116.185 116.185 115.698 0.487 RESID 118 (T): HA 4.315 4.315 4.208 0.107 RESID 118 (T): C 175.349 175.349 175.768 -0.419 RESID 118 (T): CA 66.029 66.029 66.827 -0.798 RESID 118 (T): CB 69.654 69.654 68.873 0.781 RESID 118 (T): H 7.712 7.712 7.762 -0.050 RESID 119 (D): N 120.938 120.938 120.982 -0.044 RESID 119 (D): HA 4.533 4.533 4.702 -0.169 RESID 119 (D): C 177.991 177.991 177.412 0.579 RESID 119 (D): CA 56.906 56.906 56.841 0.065 RESID 119 (D): CB 40.937 40.937 39.998 0.939 RESID 119 (D): H 8.730 8.730 8.506 0.224 RESID 120 (A): N 122.818 122.818 120.663 2.155 RESID 120 (A): HA 4.178 4.178 4.272 -0.094 RESID 120 (A): C 178.787 178.787 179.193 -0.406 RESID 120 (A): CA 53.891 53.891 53.385 0.506 RESID 120 (A): CB 18.471 18.471 18.723 -0.252 RESID 120 (A): H 8.033 8.033 8.205 -0.172 RESID 121 (N): N 116.085 116.085 117.070 -0.985 RESID 121 (N): HA 4.634 4.634 4.687 -0.053 RESID 121 (N): C 176.235 176.235 176.800 -0.565 RESID 121 (N): CA 54.496 54.496 55.503 -1.007 RESID 121 (N): CB 38.889 38.889 39.409 -0.520 RESID 121 (N): H 8.128 8.128 8.124 0.004 RESID 122 (V): N 117.803 117.803 118.142 -0.339 RESID 122 (V): HA 3.962 3.962 4.160 -0.198 RESID 122 (V): C 176.973 176.973 176.080 0.893 RESID 122 (V): CA 63.916 63.916 62.061 1.855 RESID 122 (V): CB 32.895 32.895 33.541 -0.646 RESID 122 (V): H 8.262 8.262 7.988 0.274 RESID 123 (G): N 110.472 110.472 109.190 1.282 RESID 123 (G): C 174.107 174.107 175.154 -1.047 RESID 123 (G): CA 45.401 45.401 46.933 -1.532 RESID 123 (G): H 8.172 8.172 8.000 0.172 RESID 124 (S): N 113.065 113.065 113.675 -0.610 RESID 124 (S): HA 4.529 4.529 4.510 0.019 RESID 124 (S): C 174.664 174.664 174.267 0.397 RESID 124 (S): CA 58.981 58.981 58.912 0.069 RESID 124 (S): CB 64.492 64.492 64.854 -0.362 RESID 124 (S): H 8.139 8.139 8.525 -0.386 RESID 125 (D): N 121.312 121.312 121.083 0.229 RESID 125 (D): HA 4.707 4.707 4.935 -0.228 RESID 125 (D): C 177.029 177.029 175.576 1.453 RESID 125 (D): CA 54.232 54.232 53.729 0.503 RESID 125 (D): CB 40.878 40.878 43.802 -2.924 RESID 125 (D): H 8.146 8.146 8.036 0.110 RESID 126 (V): N 123.444 123.444 122.509 0.935 RESID 126 (V): HA 3.826 3.826 3.545 0.281 RESID 126 (V): C 177.304 177.304 177.047 0.257 RESID 126 (V): CA 65.899 65.899 64.933 0.966 RESID 126 (V): CB 32.222 32.222 32.545 -0.324 RESID 126 (V): H 8.474 8.474 8.473 0.001 RESID 127 (E): N 120.874 120.874 118.870 2.004 RESID 127 (E): HA 3.933 3.933 4.226 -0.293 RESID 127 (E): CA 58.660 58.660 59.160 -0.500 RESID 127 (E): CB 29.080 29.080 29.218 -0.138 RESID 127 (E): H 8.504 8.504 8.580 -0.076 RESID 128 (H): HA 4.749 4.749 4.765 -0.016 RESID 128 (H): C 174.898 174.898 175.545 -0.647 RESID 128 (H): CA 56.448 56.448 54.630 1.817 RESID 128 (H): CB 29.045 29.045 28.415 0.630 RESID 129 (Y): N 122.615 122.615 122.045 0.570 RESID 129 (Y): HA 4.000 4.000 4.532 -0.532 RESID 129 (Y): C 178.544 178.544 176.916 1.628 RESID 129 (Y): CA 62.108 62.108 60.867 1.241 RESID 129 (Y): CB 39.542 39.542 39.496 0.046 RESID 129 (Y): H 8.118 8.118 7.810 0.308 RESID 130 (L): N 116.037 116.037 118.466 -2.429 RESID 130 (L): HA 4.349 4.349 4.304 0.045 RESID 130 (L): C 179.368 179.368 179.168 0.200 RESID 130 (L): CA 58.816 58.816 58.004 0.812 RESID 130 (L): CB 41.369 41.369 41.024 0.345 RESID 130 (L): H 9.092 9.092 8.412 0.680 RESID 131 (T): N 113.629 113.629 107.803 5.826 RESID 131 (T): HA 4.007 4.007 4.169 -0.162 RESID 131 (T): C 177.255 177.255 176.329 0.926 RESID 131 (T): CA 66.505 66.505 65.235 1.270 RESID 131 (T): CB 68.052 68.052 68.603 -0.551 RESID 131 (T): H 8.129 8.129 8.088 0.041 RESID 132 (R): N 124.720 124.720 121.677 3.043 RESID 132 (R): HA 4.116 4.116 4.230 -0.114 RESID 132 (R): C 178.921 178.921 176.774 2.147 RESID 132 (R): CA 60.037 60.037 58.060 1.976 RESID 132 (R): CB 30.274 30.274 30.229 0.045 RESID 132 (R): H 8.187 8.187 7.697 0.490 RESID 133 (W): N 120.307 120.307 118.857 1.450 RESID 133 (W): HA 4.227 4.227 4.435 -0.208 RESID 133 (W): C 177.823 177.823 177.046 0.777 RESID 133 (W): CA 62.470 62.470 59.497 2.973 RESID 133 (W): CB 28.755 28.755 30.166 -1.411 RESID 133 (W): H 9.167 9.167 8.058 1.109 RESID 134 (I): N 117.595 117.595 120.411 -2.816 RESID 134 (I): HA 3.583 3.583 3.385 0.198 RESID 134 (I): C 176.333 176.333 177.347 -1.014 RESID 134 (I): CA 60.708 60.708 63.962 -3.254 RESID 134 (I): CB 37.133 37.133 38.008 -0.875 RESID 134 (I): H 9.000 9.000 7.823 1.177 RESID 135 (S): N 116.548 116.548 113.275 3.273 RESID 135 (S): HA 3.931 3.931 4.153 -0.222 RESID 135 (S): C 174.339 174.339 175.513 -1.174 RESID 135 (S): CA 62.535 62.535 59.744 2.791 RESID 135 (S): CB 62.820 62.820 62.531 0.289 RESID 135 (S): H 7.592 7.592 7.705 -0.113 RESID 136 (L): N 119.693 119.693 121.458 -1.765 RESID 136 (L): HA 4.197 4.197 4.318 -0.121 RESID 136 (L): C 178.376 178.376 177.275 1.101 RESID 136 (L): CA 57.116 57.116 56.866 0.250 RESID 136 (L): CB 42.988 42.988 42.407 0.581 RESID 136 (L): H 7.247 7.247 7.630 -0.383 RESID 137 (Y): N 116.295 116.295 117.170 -0.875 RESID 137 (Y): HA 3.644 3.644 4.115 -0.471 RESID 137 (Y): C 178.142 178.142 177.272 0.870 RESID 137 (Y): CA 61.396 61.396 58.097 3.299 RESID 137 (Y): CB 37.907 37.907 38.266 -0.359 RESID 137 (Y): H 8.057 8.057 7.760 0.297 RESID 138 (I): N 117.755 117.755 121.135 -3.380 RESID 138 (I): HA 3.818 3.818 2.254 1.564 RESID 138 (I): C 176.943 176.943 177.251 -0.308 RESID 138 (I): CA 61.684 61.684 62.676 -0.992 RESID 138 (I): CB 36.768 36.768 36.559 0.209 RESID 138 (I): H 8.371 8.371 7.508 0.863 RESID 139 (R): N 118.103 118.103 117.993 0.110 RESID 139 (R): HA 4.075 4.075 4.231 -0.156 RESID 139 (R): C 176.776 176.776 177.885 -1.109 RESID 139 (R): CA 57.529 57.529 58.781 -1.252 RESID 139 (R): CB 29.841 29.841 29.819 0.022 RESID 139 (R): H 6.762 6.762 7.894 -1.132 RESID 140 (I): N 117.603 117.603 118.120 -0.517 RESID 140 (I): HA 3.771 3.771 4.010 -0.239 RESID 140 (I): C 176.448 176.448 176.671 -0.223 RESID 140 (I): CA 63.370 63.370 64.026 -0.656 RESID 140 (I): CB 38.819 38.819 37.912 0.907 RESID 140 (I): H 7.056 7.056 8.278 -1.222 RESID 141 (F): N 114.969 114.969 116.699 -1.730 RESID 141 (F): HA 4.394 4.394 4.521 -0.127 RESID 141 (F): C 175.503 175.503 175.902 -0.399 RESID 141 (F): CA 58.126 58.126 58.680 -0.554 RESID 141 (F): CB 40.438 40.438 40.616 -0.178 RESID 141 (F): H 7.287 7.287 7.695 -0.408 RESID 142 (D): N 116.492 116.492 119.344 -2.852 RESID 142 (D): HA 4.745 4.745 4.862 -0.117 RESID 142 (D): C 175.131 175.131 175.478 -0.347 RESID 142 (D): CA 54.013 54.013 53.624 0.389 RESID 142 (D): CB 42.996 42.996 42.355 0.640 RESID 142 (D): H 7.697 7.697 8.032 -0.335 RESID 143 (L): N 126.435 126.435 125.996 0.439 RESID 143 (L): HA 4.186 4.186 4.356 -0.170 RESID 143 (L): C 177.297 177.297 176.991 0.306 RESID 143 (L): CA 56.940 56.940 55.818 1.123 RESID 143 (L): CB 42.609 42.609 41.946 0.664 RESID 143 (L): H 8.790 8.790 8.871 -0.081 RESID 144 (N): N 114.711 114.711 115.860 -1.149 RESID 144 (N): HA 4.823 4.823 4.831 -0.008 RESID 144 (N): C 174.879 174.879 174.775 0.104 RESID 144 (N): CA 53.151 53.151 53.759 -0.608 RESID 144 (N): CB 39.695 39.695 40.835 -1.140 RESID 144 (N): H 8.569 8.569 8.733 -0.164 RESID 145 (F): N 121.472 121.472 123.536 -2.064 RESID 145 (F): HA 4.509 4.509 4.343 0.166 RESID 145 (F): C 173.397 173.397 174.413 -1.016 RESID 145 (F): CA 57.895 57.895 58.200 -0.305 RESID 145 (F): CB 38.987 38.987 39.203 -0.215 RESID 145 (F): H 7.214 7.214 7.710 -0.496 RESID 146 (V): N 128.813 128.813 125.594 3.219 RESID 146 (V): HA 4.072 4.072 4.360 -0.288 RESID 146 (V): CA 58.698 58.698 57.750 0.948 RESID 146 (V): CB 33.469 33.469 30.890 2.579 RESID 146 (V): H 7.666 7.666 7.795 -0.129 N HA C CA CB H RESID 2 (L): 0.873 0.064 -0.182 -0.526 1.226 1.091 RESID 3 (T): 3.289 -0.150 -2.006 0.031 0.843 0.233 RESID 4 (L): 1.825 0.171 ----- 0.950 -0.215 0.131 RESID 5 (P): ----- -0.040 1.960 1.316 0.055 ----- RESID 6 (E): 1.064 -0.201 1.214 0.665 0.102 -0.906 RESID 7 (Y): 2.215 -0.464 -0.681 1.516 -1.165 0.655 RESID 8 (N): 0.014 0.335 1.373 -0.482 0.269 0.647 RESID 9 (E): 0.287 -0.012 0.820 -0.081 0.141 -0.257 RESID 10 (Q): 0.103 -0.123 1.518 2.100 1.615 -0.026 RESID 11 (I): 1.864 0.032 ----- -1.804 -1.488 0.424 RESID 12 (P): ----- -0.264 2.530 1.922 0.281 ----- RESID 13 (N): -0.664 -0.105 1.389 0.997 -0.555 0.074 RESID 14 (V): 0.206 -0.157 -0.257 0.401 -0.393 0.216 RESID 15 (R): 1.750 -0.372 -0.164 1.102 0.698 1.144 RESID 16 (S): -2.027 -0.099 1.115 0.810 -0.234 -0.256 RESID 17 (L): 3.042 -0.251 0.953 1.583 0.664 0.388 RESID 18 (L): -4.283 0.088 -0.197 -0.693 0.702 -0.433 RESID 19 (T): 1.348 -0.004 -0.499 0.264 1.610 0.278 RESID 20 (K): -0.926 0.073 -1.517 -0.184 0.133 -0.376 RESID 21 (W): 0.799 0.202 0.552 -4.211 0.160 -0.474 RESID 22 (A): 5.292 -0.183 -0.094 2.265 -0.444 0.779 RESID 23 (K): -6.179 -0.046 -0.439 -1.411 0.995 -2.208 RESID 24 (V): 1.538 -0.249 -0.245 0.585 0.914 -0.189 RESID 25 (E): 0.651 0.020 0.112 0.132 0.527 0.332 RESID 26 (R): -2.908 0.002 -0.673 1.146 1.874 0.072 RESID 27 (I): -2.643 0.350 -0.837 0.541 2.472 0.058 RESID 28 (Q): -1.451 0.094 0.333 -0.180 -0.381 0.698 RESID 29 (D): 2.212 0.082 0.647 2.793 -1.947 0.228 RESID 30 (V): 2.046 0.080 0.882 0.032 0.469 -0.346 RESID 31 (Q): -1.987 -0.092 1.425 0.436 0.018 -0.185 RESID 32 (D): 1.768 0.463 2.169 0.938 1.133 0.697 RESID 33 (G): 4.121 ----- -0.479 1.494 ----- 0.144 RESID 34 (L): 0.114 0.544 0.493 -1.733 1.955 0.372 RESID 35 (Q): -2.085 -0.400 0.360 0.912 0.224 -0.020 RESID 36 (L): -1.022 0.125 -1.301 1.439 0.516 1.208 RESID 37 (D): -0.450 0.519 -0.040 0.311 0.949 0.233 RESID 38 (V): -0.071 0.192 -1.600 -0.289 3.157 1.130 RESID 39 (R): 2.925 -0.086 -1.977 -0.180 0.115 0.556 RESID 40 (L): 6.903 0.064 0.080 0.450 1.372 -0.245 RESID 41 (K): -2.208 0.238 ----- -1.399 1.147 0.691 RESID 42 (T): ----- -0.330 0.660 1.680 -0.342 ----- RESID 43 (D): -3.039 -0.134 1.873 -0.835 0.235 -0.284 RESID 44 (T): -1.892 0.359 -1.442 0.751 0.385 -0.566 RESID 45 (L): 2.626 -0.249 -0.184 -0.193 -0.606 1.013 RESID 46 (L): -0.216 -0.105 -1.832 0.080 1.602 0.422 RESID 47 (E): 2.797 0.414 -1.065 -0.862 1.190 0.777 RESID 48 (L): 1.352 0.541 -0.746 0.474 1.458 1.432 RESID 49 (H): 2.047 -0.199 -0.515 2.229 2.171 0.826 RESID 50 (I): -2.859 0.786 1.287 0.449 1.133 0.495 RESID 51 (Y): 0.835 0.203 -2.444 0.519 0.572 1.494 RESID 52 (Y): -5.975 -0.140 -0.471 -2.234 0.427 -0.712 RESID 53 (D): 3.592 -0.060 0.599 1.154 -0.208 -0.307 RESID 54 (H): 0.797 -0.223 0.313 1.876 2.339 -0.110 RESID 55 (V): 1.791 -0.119 1.264 -0.766 -0.756 0.840 RESID 56 (Y): 1.237 -0.342 -0.130 1.261 -0.419 0.189 RESID 57 (H): 0.046 -0.440 -1.040 -0.789 -1.818 0.371 RESID 58 (V): -7.410 0.008 ----- -2.324 0.108 -1.095 RESID 59 (P): ----- 0.066 -1.174 -0.322 -1.351 ----- RESID 60 (S): 1.395 0.117 ----- 1.181 0.545 0.979 RESID 61 (I): ----- 1.486 2.231 -1.194 1.136 ----- RESID 62 (K): -4.815 0.978 0.287 -0.570 0.300 0.815 RESID 63 (F): -6.060 0.700 -0.603 1.508 0.097 2.121 RESID 64 (R): -3.316 0.001 -0.964 0.942 1.448 0.985 RESID 65 (L): -2.984 0.988 -2.590 -1.883 3.897 0.191 RESID 66 (W): -2.483 0.151 0.055 -1.326 -0.407 0.446 RESID 67 (S): -0.306 0.154 0.219 0.206 1.347 0.369 RESID 68 (L): -4.037 0.295 -0.264 -1.505 0.963 0.216 RESID 69 (D): -0.432 -0.176 0.572 0.822 -1.362 0.402 RESID 70 (T): 0.182 0.081 -0.836 0.832 1.234 -0.125 RESID 71 (E): 2.506 0.252 -1.180 -1.668 0.878 -0.112 RESID 72 (E): 2.919 -0.307 -0.223 0.957 -1.170 0.442 RESID 73 (D): -0.663 0.119 0.858 -0.573 1.417 0.020 RESID 74 (I): 5.604 -0.144 0.100 0.524 1.035 0.124 RESID 75 (S): 3.221 0.430 0.117 0.435 1.264 0.315 RESID 76 (S): 3.277 0.089 -0.348 -0.631 0.108 0.556 RESID 77 (L): 9.075 -0.185 1.675 0.643 -1.556 -0.208 RESID 78 (R): 2.947 0.181 0.583 -0.260 -0.171 0.542 RESID 79 (L): 2.983 -0.144 1.386 0.348 0.154 0.251 RESID 80 (L): 1.433 -0.137 0.016 0.320 -0.449 -0.043 RESID 81 (T): 5.540 -0.570 -0.052 -0.440 -0.594 0.575 RESID 82 (L): 1.631 -0.138 1.686 -0.250 0.332 -0.161 RESID 83 (S): 3.125 0.200 -1.102 -1.456 1.767 0.709 RESID 84 (D): 1.231 -0.131 -0.457 1.413 1.622 0.270 RESID 85 (S): -2.554 -0.125 1.229 0.762 -0.380 0.223 RESID 86 (E): 3.083 -0.052 2.738 0.364 1.424 -0.939 RESID 87 (L): 1.233 -0.225 0.343 0.377 0.200 1.258 RESID 88 (R): -3.272 0.292 -1.405 0.188 0.628 -0.571 RESID 89 (S): -1.071 0.309 -0.977 -0.870 0.744 -0.049 RESID 90 (I): 3.447 0.153 -0.868 0.849 2.115 -0.441 RESID 91 (L): 0.703 0.444 -1.241 -1.768 1.048 0.582 RESID 92 (N): 1.563 0.087 0.631 -1.036 -1.728 0.412 RESID 93 (L): -3.148 -0.554 -1.255 0.016 1.133 -0.492 RESID 94 (G): -1.963 ----- 0.346 0.099 ----- -0.152 RESID 95 (T): -0.510 -0.255 0.347 0.354 -1.610 0.170 RESID 96 (F): 2.157 0.284 -0.772 -0.309 -0.918 0.278 RESID 97 (S): 1.287 -0.059 0.482 -0.167 -0.995 0.537 RESID 98 (V): 1.358 0.997 1.168 -1.603 -0.157 0.203 RESID 99 (T): 0.562 0.030 0.274 -0.798 1.309 0.195 RESID 100 (L): -1.865 -0.412 0.959 0.910 -0.409 0.219 RESID 101 (S): -3.062 -0.121 0.053 0.620 0.231 0.273 RESID 102 (T): -4.197 -0.386 -0.014 0.507 -1.467 -0.177 RESID 103 (D): 2.394 -0.177 -1.237 0.779 -0.309 0.299 RESID 104 (M): 0.953 -0.018 1.202 -0.452 -0.457 0.062 RESID 105 (E): 1.707 -0.018 0.773 1.315 -0.006 0.375 RESID 106 (M): 1.696 0.209 1.146 -1.083 -0.066 0.233 RESID 107 (K): 1.271 -0.174 0.355 -0.279 -2.069 0.350 RESID 108 (S): -2.187 -0.045 0.222 -0.371 0.691 0.125 RESID 109 (V): -0.050 -0.304 0.757 1.446 -2.244 0.019 RESID 110 (Y): 2.505 -0.100 -0.057 2.139 2.738 0.200 RESID 111 (Y): -1.705 0.347 0.528 0.978 2.099 0.411 RESID 112 (Y): -2.434 0.205 0.322 -1.068 2.622 0.859 RESID 113 (I): -3.383 0.742 0.212 -1.528 -1.574 -0.151 RESID 114 (N): 3.381 0.095 1.386 0.527 -0.109 0.782 RESID 115 (N): 0.398 -0.297 3.545 -0.042 0.444 0.003 RESID 116 (C): 5.248 -0.088 0.885 0.471 -0.353 0.468 RESID 117 (D): -0.495 0.080 -0.144 -0.505 0.206 0.416 RESID 118 (T): 0.487 0.107 -0.419 -0.798 0.781 -0.050 RESID 119 (D): -0.044 -0.169 0.579 0.065 0.939 0.224 RESID 120 (A): 2.155 -0.094 -0.406 0.506 -0.252 -0.172 RESID 121 (N): -0.985 -0.053 -0.565 -1.007 -0.520 0.004 RESID 122 (V): -0.339 -0.198 0.893 1.855 -0.646 0.274 RESID 123 (G): 1.282 ----- -1.047 -1.532 ----- 0.172 RESID 124 (S): -0.610 0.019 0.397 0.069 -0.362 -0.386 RESID 125 (D): 0.229 -0.228 1.453 0.503 -2.924 0.110 RESID 126 (V): 0.935 0.281 0.257 0.966 -0.324 0.001 RESID 127 (E): 2.004 -0.293 ----- -0.500 -0.138 -0.076 RESID 128 (H): ----- -0.016 -0.647 1.817 0.630 ----- RESID 129 (Y): 0.570 -0.532 1.628 1.241 0.046 0.308 RESID 130 (L): -2.429 0.045 0.200 0.812 0.345 0.680 RESID 131 (T): 5.826 -0.162 0.926 1.270 -0.551 0.041 RESID 132 (R): 3.043 -0.114 2.147 1.976 0.045 0.490 RESID 133 (W): 1.450 -0.208 0.777 2.973 -1.411 1.109 RESID 134 (I): -2.816 0.198 -1.014 -3.254 -0.875 1.177 RESID 135 (S): 3.273 -0.222 -1.174 2.791 0.289 -0.113 RESID 136 (L): -1.765 -0.121 1.101 0.250 0.581 -0.383 RESID 137 (Y): -0.875 -0.471 0.870 3.299 -0.359 0.297 RESID 138 (I): -3.380 1.564 -0.308 -0.992 0.209 0.863 RESID 139 (R): 0.110 -0.156 -1.109 -1.252 0.022 -1.132 RESID 140 (I): -0.517 -0.239 -0.223 -0.656 0.907 -1.222 RESID 141 (F): -1.730 -0.127 -0.399 -0.554 -0.178 -0.408 RESID 142 (D): -2.852 -0.117 -0.347 0.389 0.640 -0.335 RESID 143 (L): 0.439 -0.170 0.306 1.123 0.664 -0.081 RESID 144 (N): -1.149 -0.008 0.104 -0.608 -1.140 -0.164 RESID 145 (F): -2.064 0.166 -1.016 -0.305 -0.215 -0.496 RESID 146 (V): 3.219 -0.288 ----- 0.948 2.579 -0.129 DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 140 Average Difference: -0.298 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 149 Average Difference: -0.031 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 139 Average Difference: -0.123 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 146 Average Difference: -0.184 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 143 Average Difference: -0.290 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 140 Average Difference: -0.199 +/- 0.570 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.425 1.036 RESID 1 (M): HA 4.581 4.581 3.911 0.670 RESID 1 (M): C 175.184 175.184 174.708 0.476 RESID 1 (M): CA 55.447 55.447 56.771 -1.324 RESID 1 (M): CB 34.107 34.107 32.231 1.876 RESID 1 (M): H 8.431 8.431 8.640 -0.209 RESID 2 (L): N 123.575 123.575 120.867 2.708 RESID 2 (L): HA 4.470 4.470 4.375 0.095 RESID 2 (L): C 176.479 176.479 176.458 0.021 RESID 2 (L): CA 54.544 54.544 55.258 -0.714 RESID 2 (L): CB 43.200 43.200 42.217 0.983 RESID 2 (L): H 8.678 8.678 7.559 1.119 RESID 3 (T): N 119.326 119.326 117.646 1.680 RESID 3 (T): HA 4.398 4.398 4.740 -0.342 RESID 3 (T): C 173.920 173.920 175.786 -1.866 RESID 3 (T): CA 61.025 61.025 60.378 0.647 RESID 3 (T): CB 71.090 71.090 70.272 0.818 RESID 3 (T): H 8.541 8.541 8.190 0.351 RESID 4 (L): N 122.107 122.107 120.574 1.533 RESID 4 (L): HA 3.288 3.288 3.806 -0.518 RESID 4 (L): CA 59.092 59.092 58.570 0.522 RESID 4 (L): CB 38.806 38.806 38.740 0.066 RESID 4 (L): H 8.777 8.777 8.497 0.280 RESID 5 (P): HA 4.346 4.346 4.399 -0.053 RESID 5 (P): C 179.812 179.812 177.738 2.074 RESID 5 (P): CA 66.260 66.260 64.992 1.268 RESID 5 (P): CB 31.059 31.059 31.146 -0.087 RESID 6 (E): N 117.744 117.744 116.963 0.781 RESID 6 (E): HA 4.026 4.026 4.302 -0.276 RESID 6 (E): C 178.359 178.359 177.243 1.116 RESID 6 (E): CA 59.103 59.103 58.358 0.745 RESID 6 (E): CB 30.270 30.270 30.348 -0.077 RESID 6 (E): H 7.088 7.088 7.917 -0.829 RESID 7 (Y): N 120.825 120.825 118.817 2.008 RESID 7 (Y): HA 3.895 3.895 4.471 -0.576 RESID 7 (Y): C 176.641 176.641 177.353 -0.712 RESID 7 (Y): CA 61.519 61.519 59.846 1.673 RESID 7 (Y): CB 37.727 37.727 39.235 -1.508 RESID 7 (Y): H 8.310 8.310 7.850 0.460 RESID 8 (N): N 118.086 118.086 118.921 -0.835 RESID 8 (N): HA 4.318 4.318 4.014 0.304 RESID 8 (N): C 179.060 179.060 177.713 1.347 RESID 8 (N): CA 55.774 55.774 55.701 0.073 RESID 8 (N): CB 38.309 38.309 37.766 0.543 RESID 8 (N): H 8.791 8.791 8.625 0.166 RESID 9 (E): N 120.057 120.057 119.082 0.975 RESID 9 (E): HA 4.113 4.113 4.176 -0.063 RESID 9 (E): C 177.853 177.853 176.994 0.859 RESID 9 (E): CA 58.506 58.506 58.624 -0.118 RESID 9 (E): CB 29.641 29.641 29.396 0.245 RESID 9 (E): H 8.013 8.013 8.529 -0.516 RESID 10 (Q): N 116.468 116.468 116.796 -0.328 RESID 10 (Q): HA 4.450 4.450 4.554 -0.104 RESID 10 (Q): C 177.470 177.470 176.294 1.176 RESID 10 (Q): CA 56.997 56.997 55.413 1.584 RESID 10 (Q): CB 30.725 30.725 29.208 1.517 RESID 10 (Q): H 7.488 7.488 7.700 -0.212 RESID 11 (I): N 124.393 124.393 122.161 2.232 RESID 11 (I): HA 3.828 3.828 3.730 0.098 RESID 11 (I): CA 63.506 63.506 65.704 -2.198 RESID 11 (I): CB 34.258 34.258 35.234 -0.976 RESID 11 (I): H 7.605 7.605 7.002 0.603 RESID 12 (P): HA 4.237 4.237 4.491 -0.254 RESID 12 (P): C 179.113 179.113 176.573 2.540 RESID 12 (P): CA 66.427 66.427 64.516 1.911 RESID 12 (P): CB 31.077 31.077 30.824 0.253 RESID 13 (N): N 115.499 115.499 116.836 -1.337 RESID 13 (N): HA 4.592 4.592 4.715 -0.123 RESID 13 (N): C 178.208 178.208 177.272 0.936 RESID 13 (N): CA 55.791 55.791 54.862 0.929 RESID 13 (N): CB 38.044 38.044 38.564 -0.520 RESID 13 (N): H 7.793 7.793 7.976 -0.183 RESID 14 (V): N 121.205 121.205 120.888 0.317 RESID 14 (V): HA 3.700 3.700 3.862 -0.162 RESID 14 (V): C 176.999 176.999 177.339 -0.340 RESID 14 (V): CA 66.544 66.544 65.667 0.877 RESID 14 (V): CB 31.425 31.425 31.538 -0.113 RESID 14 (V): H 7.704 7.704 7.799 -0.095 RESID 15 (R): N 121.067 121.067 119.567 1.500 RESID 15 (R): HA 3.714 3.714 4.143 -0.429 RESID 15 (R): C 178.150 178.150 178.107 0.043 RESID 15 (R): CA 60.520 60.520 59.392 1.127 RESID 15 (R): CB 30.215 30.215 29.621 0.594 RESID 15 (R): H 8.855 8.855 7.790 1.065 RESID 16 (S): N 112.741 112.741 115.640 -2.899 RESID 16 (S): HA 4.245 4.245 4.353 -0.108 RESID 16 (S): C 177.177 177.177 176.743 0.434 RESID 16 (S): CA 61.756 61.756 61.302 0.454 RESID 16 (S): CB 62.785 62.785 63.021 -0.236 RESID 16 (S): H 7.987 7.987 7.974 0.013 RESID 17 (L): N 122.703 122.703 120.799 1.904 RESID 17 (L): HA 4.257 4.257 4.402 -0.145 RESID 17 (L): C 179.350 179.350 178.662 0.688 RESID 17 (L): CA 58.484 58.484 57.507 0.977 RESID 17 (L): CB 42.475 42.475 41.158 1.317 RESID 17 (L): H 7.728 7.728 7.692 0.036 RESID 18 (L): N 116.536 116.536 120.711 -4.175 RESID 18 (L): HA 4.231 4.231 4.286 -0.055 RESID 18 (L): C 178.556 178.556 179.114 -0.558 RESID 18 (L): CA 57.275 57.275 58.172 -0.897 RESID 18 (L): CB 41.716 41.716 40.465 1.252 RESID 18 (L): H 8.367 8.367 8.301 0.066 RESID 19 (T): N 111.172 111.172 110.256 0.916 RESID 19 (T): HA 4.072 4.072 4.152 -0.080 RESID 19 (T): C 175.433 175.433 175.831 -0.398 RESID 19 (T): CA 65.421 65.421 64.692 0.729 RESID 19 (T): CB 69.541 69.541 68.165 1.375 RESID 19 (T): H 7.926 7.926 7.767 0.159 RESID 20 (K): N 117.696 117.696 119.271 -1.575 RESID 20 (K): HA 4.351 4.351 4.467 -0.116 RESID 20 (K): C 176.229 176.229 177.696 -1.467 RESID 20 (K): CA 56.514 56.514 56.256 0.258 RESID 20 (K): CB 32.349 32.349 32.771 -0.422 RESID 20 (K): H 7.350 7.350 8.252 -0.902 RESID 21 (W): N 123.258 123.258 123.090 0.168 RESID 21 (W): HA 4.768 4.768 4.286 0.482 RESID 21 (W): C 177.333 177.333 176.671 0.662 RESID 21 (W): CA 54.466 54.466 57.380 -2.913 RESID 21 (W): CB 28.882 28.882 28.857 0.025 RESID 21 (W): H 7.710 7.710 7.876 -0.166 RESID 22 (A): N 133.336 133.336 128.282 5.054 RESID 22 (A): HA 4.146 4.146 4.285 -0.139 RESID 22 (A): C 177.467 177.467 177.607 -0.140 RESID 22 (A): CA 54.855 54.855 53.004 1.851 RESID 22 (A): CB 18.964 18.964 19.456 -0.492 RESID 22 (A): H 9.658 9.658 9.016 0.642 RESID 23 (K): N 111.352 111.352 116.999 -5.647 RESID 23 (K): HA 4.000 4.000 4.094 -0.094 RESID 23 (K): C 175.467 175.467 175.790 -0.323 RESID 23 (K): CA 56.522 56.522 57.499 -0.977 RESID 23 (K): CB 33.306 33.306 32.432 0.874 RESID 23 (K): H 5.756 5.756 7.916 -2.160 RESID 24 (V): N 119.937 119.937 118.534 1.403 RESID 24 (V): HA 3.378 3.378 3.754 -0.376 RESID 24 (V): C 175.634 175.634 175.972 -0.338 RESID 24 (V): CA 64.463 64.463 62.885 1.578 RESID 24 (V): CB 32.021 32.021 29.848 2.173 RESID 24 (V): H 7.179 7.179 7.123 0.056 RESID 25 (E): N 127.218 127.218 129.066 -1.848 RESID 25 (E): HA 4.408 4.408 4.219 0.189 RESID 25 (E): C 176.448 176.448 176.455 -0.007 RESID 25 (E): CA 56.976 56.976 57.492 -0.516 RESID 25 (E): CB 31.406 31.406 31.158 0.248 RESID 25 (E): H 9.017 9.017 8.835 0.182 RESID 26 (R): N 117.397 117.397 118.195 -0.798 RESID 26 (R): HA 4.527 4.527 4.621 -0.094 RESID 26 (R): C 173.508 173.508 174.242 -0.734 RESID 26 (R): CA 56.216 56.216 55.307 0.909 RESID 26 (R): CB 33.963 33.963 33.610 0.353 RESID 26 (R): H 7.521 7.521 7.508 0.013 RESID 27 (I): N 123.297 123.297 123.279 0.018 RESID 27 (I): HA 4.681 4.681 4.319 0.362 RESID 27 (I): C 173.872 173.872 174.333 -0.461 RESID 27 (I): CA 61.090 61.090 60.900 0.190 RESID 27 (I): CB 40.685 40.685 39.832 0.853 RESID 27 (I): H 8.662 8.662 8.505 0.157 RESID 28 (Q): N 125.810 125.810 128.419 -2.609 RESID 28 (Q): HA 4.752 4.752 4.788 -0.036 RESID 28 (Q): C 174.329 174.329 174.039 0.290 RESID 28 (Q): CA 54.069 54.069 53.758 0.311 RESID 28 (Q): CB 32.942 32.942 33.310 -0.368 RESID 28 (Q): H 9.282 9.282 9.147 0.135 RESID 29 (D): N 125.001 125.001 120.277 4.724 RESID 29 (D): HA 4.886 4.886 4.877 0.009 RESID 29 (D): C 175.522 175.522 175.242 0.280 RESID 29 (D): CA 55.456 55.456 52.766 2.690 RESID 29 (D): CB 41.323 41.323 43.144 -1.821 RESID 29 (D): H 8.666 8.666 8.433 0.233 RESID 30 (V): N 116.978 116.978 114.549 2.429 RESID 30 (V): HA 4.644 4.644 4.575 0.069 RESID 30 (V): C 175.448 175.448 174.575 0.873 RESID 30 (V): CA 59.178 59.178 59.525 -0.347 RESID 30 (V): CB 35.124 35.124 34.713 0.411 RESID 30 (V): H 7.784 7.784 8.202 -0.418 RESID 31 (Q): N 121.763 121.763 121.961 -0.198 RESID 31 (Q): HA 4.033 4.033 4.223 -0.190 RESID 31 (Q): C 176.620 176.620 175.778 0.842 RESID 31 (Q): CA 58.183 58.183 57.086 1.097 RESID 31 (Q): CB 28.042 28.042 27.903 0.139 RESID 31 (Q): H 8.515 8.515 8.573 -0.058 RESID 32 (D): N 121.199 121.199 124.598 -3.399 RESID 32 (D): HA 4.975 4.975 4.549 0.426 RESID 32 (D): C 176.998 176.998 174.549 2.449 RESID 32 (D): CA 55.528 55.528 55.188 0.340 RESID 32 (D): CB 40.659 40.659 40.655 0.004 RESID 32 (D): H 9.134 9.134 8.397 0.737 RESID 33 (G): N 106.691 106.691 102.280 4.411 RESID 33 (G): C 171.453 171.453 171.675 -0.222 RESID 33 (G): CA 47.365 47.365 45.611 1.754 RESID 33 (G): H 8.104 8.104 7.622 0.482 RESID 34 (L): N 119.801 119.801 119.695 0.106 RESID 34 (L): HA 5.283 5.283 4.910 0.373 RESID 34 (L): C 174.568 174.568 174.302 0.266 RESID 34 (L): CA 53.568 53.568 54.918 -1.350 RESID 34 (L): CB 49.272 49.272 47.169 2.103 RESID 34 (L): H 8.491 8.491 8.078 0.413 RESID 35 (Q): N 121.349 121.349 122.033 -0.684 RESID 35 (Q): HA 5.217 5.217 5.304 -0.087 RESID 35 (Q): C 174.530 174.530 174.021 0.509 RESID 35 (Q): CA 54.764 54.764 53.954 0.810 RESID 35 (Q): CB 31.480 31.480 31.337 0.143 RESID 35 (Q): H 8.992 8.992 8.904 0.088 RESID 36 (L): N 126.882 126.882 127.460 -0.578 RESID 36 (L): HA 5.358 5.358 4.868 0.490 RESID 36 (L): C 174.519 174.519 175.624 -1.105 RESID 36 (L): CA 54.931 54.931 53.628 1.303 RESID 36 (L): CB 45.251 45.251 44.702 0.549 RESID 36 (L): H 9.826 9.826 8.481 1.345 RESID 37 (D): N 122.748 122.748 123.231 -0.483 RESID 37 (D): HA 5.449 5.449 4.823 0.626 RESID 37 (D): C 175.197 175.197 175.227 -0.030 RESID 37 (D): CA 53.379 53.379 53.634 -0.255 RESID 37 (D): CB 42.062 42.062 40.825 1.237 RESID 37 (D): H 8.556 8.556 8.247 0.309 RESID 38 (V): N 124.835 124.835 124.447 0.388 RESID 38 (V): HA 4.141 4.141 3.413 0.728 RESID 38 (V): C 174.081 174.081 174.898 -0.817 RESID 38 (V): CA 60.442 60.442 62.178 -1.736 RESID 38 (V): CB 34.594 34.594 31.259 3.336 RESID 38 (V): H 9.495 9.495 8.881 0.614 RESID 39 (R): N 131.221 131.221 128.960 2.261 RESID 39 (R): HA 4.516 4.516 4.303 0.213 RESID 39 (R): C 174.144 174.144 176.072 -1.928 RESID 39 (R): CA 53.504 53.504 54.314 -0.810 RESID 39 (R): CB 28.119 28.119 27.940 0.179 RESID 39 (R): H 9.046 9.046 8.534 0.512 RESID 40 (L): N 129.501 129.501 121.938 7.563 RESID 40 (L): HA 4.026 4.026 3.941 0.085 RESID 40 (L): C 176.934 176.934 177.040 -0.106 RESID 40 (L): CA 57.863 57.863 56.922 0.941 RESID 40 (L): CB 43.748 43.748 41.913 1.835 RESID 40 (L): H 7.786 7.786 8.198 -0.412 RESID 41 (K): N 112.553 112.553 115.622 -3.069 RESID 41 (K): HA 4.694 4.694 4.426 0.268 RESID 41 (K): CA 54.179 54.179 55.259 -1.080 RESID 41 (K): CB 36.003 36.003 35.205 0.798 RESID 41 (K): H 8.313 8.313 7.653 0.660 RESID 42 (T): HA 3.860 3.860 4.181 -0.321 RESID 42 (T): C 174.883 174.883 174.326 0.557 RESID 42 (T): CA 66.494 66.494 64.983 1.511 RESID 42 (T): CB 68.508 68.508 68.912 -0.404 RESID 43 (D): N 114.795 114.795 116.642 -1.847 RESID 43 (D): HA 4.829 4.829 4.752 0.077 RESID 43 (D): C 176.791 176.791 174.578 2.213 RESID 43 (D): CA 52.921 52.921 53.554 -0.633 RESID 43 (D): CB 42.070 42.070 41.872 0.198 RESID 43 (D): H 7.759 7.759 8.037 -0.279 RESID 44 (T): N 115.323 115.323 117.722 -2.399 RESID 44 (T): HA 5.303 5.303 4.648 0.655 RESID 44 (T): C 171.480 171.480 172.902 -1.422 RESID 44 (T): CA 62.732 62.732 62.063 0.669 RESID 44 (T): CB 72.378 72.378 71.243 1.135 RESID 44 (T): H 7.551 7.551 7.801 -0.250 RESID 45 (L): N 130.323 130.323 128.666 1.657 RESID 45 (L): HA 4.954 4.954 4.783 0.171 RESID 45 (L): C 174.048 174.048 173.955 0.093 RESID 45 (L): CA 53.357 53.357 53.480 -0.123 RESID 45 (L): CB 45.735 45.735 45.311 0.424 RESID 45 (L): H 9.590 9.590 8.435 1.155 RESID 46 (L): N 127.468 127.468 127.472 -0.004 RESID 46 (L): HA 5.150 5.150 4.872 0.278 RESID 46 (L): C 173.309 173.309 174.810 -1.501 RESID 46 (L): CA 53.587 53.587 53.725 -0.138 RESID 46 (L): CB 45.122 45.122 44.197 0.925 RESID 46 (L): H 9.673 9.673 9.060 0.613 RESID 47 (E): N 131.371 131.371 127.059 4.312 RESID 47 (E): HA 5.222 5.222 4.766 0.456 RESID 47 (E): C 173.970 173.970 174.858 -0.888 RESID 47 (E): CA 54.673 54.673 56.456 -1.783 RESID 47 (E): CB 31.910 31.910 30.356 1.554 RESID 47 (E): H 9.400 9.400 8.688 0.712 RESID 48 (L): N 129.742 129.742 127.063 2.679 RESID 48 (L): HA 4.987 4.987 4.601 0.386 RESID 48 (L): C 174.115 174.115 175.042 -0.927 RESID 48 (L): CA 54.673 54.673 53.865 0.807 RESID 48 (L): CB 45.638 45.638 43.002 2.636 RESID 48 (L): H 9.433 9.433 8.315 1.118 RESID 49 (H): N 126.356 126.356 126.266 0.090 RESID 49 (H): HA 5.420 5.420 5.651 -0.231 RESID 49 (H): C 174.293 174.293 174.601 -0.308 RESID 49 (H): CA 55.626 55.626 53.558 2.068 RESID 49 (H): CB 33.850 33.850 33.140 0.710 RESID 49 (H): H 9.575 9.575 9.295 0.280 RESID 50 (I): N 123.679 123.679 124.873 -1.194 RESID 50 (I): HA 5.246 5.246 5.236 0.010 RESID 50 (I): C 175.021 175.021 173.678 1.343 RESID 50 (I): CA 60.592 60.592 59.099 1.494 RESID 50 (I): CB 40.771 40.771 40.452 0.319 RESID 50 (I): H 8.991 8.991 8.298 0.693 RESID 51 (Y): N 126.281 126.281 123.897 2.384 RESID 51 (Y): HA 5.471 5.471 5.581 -0.110 RESID 51 (Y): C 171.145 171.145 173.018 -1.873 RESID 51 (Y): CA 55.612 55.612 54.572 1.040 RESID 51 (Y): CB 41.121 41.121 40.517 0.604 RESID 51 (Y): H 9.189 9.189 7.985 1.204 RESID 52 (Y): N 120.025 120.025 119.206 0.819 RESID 52 (Y): HA 3.807 3.807 4.129 -0.322 RESID 52 (Y): C 173.874 173.874 174.159 -0.285 RESID 52 (Y): CA 56.962 56.962 56.564 0.398 RESID 52 (Y): CB 39.544 39.544 40.767 -1.223 RESID 52 (Y): H 7.985 7.985 8.487 -0.502 RESID 53 (D): N 127.411 127.411 125.763 1.648 RESID 53 (D): HA 4.693 4.693 4.827 -0.134 RESID 53 (D): C 175.962 175.962 175.517 0.445 RESID 53 (D): CA 52.977 52.977 52.507 0.470 RESID 53 (D): CB 43.028 43.028 41.952 1.077 RESID 53 (D): H 7.449 7.449 7.937 -0.488 RESID 54 (H): N 124.486 124.486 121.824 2.662 RESID 54 (H): HA 3.979 3.979 4.271 -0.292 RESID 54 (H): C 175.406 175.406 175.543 -0.137 RESID 54 (H): CA 58.617 58.617 57.411 1.206 RESID 54 (H): CB 31.417 31.417 29.597 1.820 RESID 54 (H): H 8.512 8.512 8.870 -0.358 RESID 55 (V): N 120.625 120.625 114.005 6.620 RESID 55 (V): HA 3.536 3.536 3.822 -0.286 RESID 55 (V): C 177.379 177.379 175.799 1.580 RESID 55 (V): CA 65.174 65.174 64.383 0.791 RESID 55 (V): CB 31.274 31.274 31.495 -0.221 RESID 55 (V): H 8.397 8.397 7.470 0.927 RESID 56 (Y): N 115.771 115.771 115.291 0.480 RESID 56 (Y): HA 4.266 4.266 4.838 -0.572 RESID 56 (Y): C 174.645 174.645 174.887 -0.242 RESID 56 (Y): CA 58.726 58.726 57.063 1.663 RESID 56 (Y): CB 39.566 39.566 39.253 0.313 RESID 56 (Y): H 7.641 7.641 7.245 0.396 RESID 57 (H): N 116.177 116.177 116.189 -0.012 RESID 57 (H): HA 3.747 3.747 4.115 -0.368 RESID 57 (H): C 172.860 172.860 172.720 0.140 RESID 57 (H): CA 56.648 56.648 57.413 -0.765 RESID 57 (H): CB 25.302 25.302 27.491 -2.189 RESID 57 (H): H 7.764 7.764 8.029 -0.265 RESID 58 (V): N 104.729 104.729 111.929 -7.200 RESID 58 (V): HA 4.700 4.700 4.517 0.183 RESID 58 (V): CA 56.332 56.332 58.036 -1.704 RESID 58 (V): CB 34.213 34.213 33.288 0.925 RESID 58 (V): H 6.310 6.310 7.391 -1.081 RESID 59 (P): HA 4.345 4.345 4.478 -0.133 RESID 59 (P): C 174.254 174.254 175.531 -1.277 RESID 59 (P): CA 61.590 61.590 61.520 0.070 RESID 59 (P): CB 29.776 29.776 31.712 -1.936 RESID 60 (S): N 116.530 116.530 113.878 2.652 RESID 60 (S): HA 4.899 4.899 4.751 0.148 RESID 60 (S): CA 57.691 57.691 55.933 1.758 RESID 60 (S): CB 66.483 66.483 64.658 1.825 RESID 60 (S): H 8.854 8.854 8.382 0.472 RESID 61 (I): HA 5.704 5.704 5.175 0.529 RESID 61 (I): C 176.160 176.160 173.824 2.336 RESID 61 (I): CA 59.918 59.918 60.461 -0.543 RESID 61 (I): CB 42.789 42.789 42.664 0.125 RESID 62 (K): N 123.794 123.794 127.572 -3.778 RESID 62 (K): HA 5.694 5.694 5.068 0.626 RESID 62 (K): C 174.598 174.598 174.317 0.281 RESID 62 (K): CA 54.508 54.508 54.387 0.121 RESID 62 (K): CB 35.703 35.703 36.247 -0.544 RESID 62 (K): H 9.011 9.011 9.059 -0.048 RESID 63 (F): N 116.267 116.267 120.942 -4.675 RESID 63 (F): HA 6.313 6.313 5.112 1.201 RESID 63 (F): C 173.139 173.139 173.482 -0.343 RESID 63 (F): CA 56.593 56.593 55.827 0.766 RESID 63 (F): CB 42.941 42.941 42.511 0.430 RESID 63 (F): H 9.776 9.776 7.671 2.105 RESID 64 (R): N 116.428 116.428 120.019 -3.591 RESID 64 (R): HA 4.781 4.781 4.909 -0.128 RESID 64 (R): C 173.867 173.867 175.413 -1.546 RESID 64 (R): CA 55.757 55.757 54.740 1.017 RESID 64 (R): CB 35.068 35.068 31.925 3.143 RESID 64 (R): H 9.257 9.257 8.237 1.020 RESID 65 (L): N 121.826 121.826 125.189 -3.363 RESID 65 (L): HA 5.449 5.449 4.150 1.299 RESID 65 (L): C 174.002 174.002 176.636 -2.634 RESID 65 (L): CA 53.826 53.826 56.312 -2.486 RESID 65 (L): CB 46.672 46.672 42.472 4.200 RESID 65 (L): H 9.041 9.041 9.033 0.008 RESID 66 (W): N 120.671 120.671 122.924 -2.253 RESID 66 (W): HA 5.323 5.323 5.115 0.208 RESID 66 (W): C 175.763 175.763 175.726 0.037 RESID 66 (W): CA 55.082 55.082 56.275 -1.193 RESID 66 (W): CB 33.171 33.171 33.362 -0.191 RESID 66 (W): H 9.366 9.366 8.911 0.455 RESID 67 (S): N 117.273 117.273 116.744 0.529 RESID 67 (S): HA 5.297 5.297 4.856 0.441 RESID 67 (S): C 174.327 174.327 174.320 0.007 RESID 67 (S): CA 56.883 56.883 57.371 -0.488 RESID 67 (S): CB 65.230 65.230 63.939 1.291 RESID 67 (S): H 9.750 9.750 9.373 0.377 RESID 68 (L): N 126.002 126.002 130.244 -4.242 RESID 68 (L): HA 4.758 4.758 4.517 0.241 RESID 68 (L): C 176.022 176.022 176.440 -0.418 RESID 68 (L): CA 54.379 54.379 55.842 -1.463 RESID 68 (L): CB 43.371 43.371 42.455 0.916 RESID 68 (L): H 8.119 8.119 8.187 -0.068 RESID 69 (D): N 124.828 124.828 125.801 -0.973 RESID 69 (D): HA 4.781 4.781 4.929 -0.148 RESID 69 (D): C 176.396 176.396 175.893 0.503 RESID 69 (D): CA 54.383 54.383 53.357 1.026 RESID 69 (D): CB 41.992 41.992 42.732 -0.740 RESID 69 (D): H 8.572 8.572 8.261 0.311 RESID 70 (T): N 114.913 114.913 114.314 0.599 RESID 70 (T): HA 4.531 4.531 4.523 0.008 RESID 70 (T): C 174.451 174.451 175.003 -0.552 RESID 70 (T): CA 61.742 61.742 61.247 0.495 RESID 70 (T): CB 69.950 69.950 68.786 1.164 RESID 70 (T): H 8.403 8.403 8.493 -0.090 RESID 71 (E): N 123.605 123.605 122.126 1.479 RESID 71 (E): HA 4.241 4.241 4.074 0.167 RESID 71 (E): C 176.451 176.451 177.187 -0.736 RESID 71 (E): CA 57.207 57.207 58.925 -1.718 RESID 71 (E): CB 30.410 30.410 29.599 0.811 RESID 71 (E): H 8.542 8.542 8.525 0.017 RESID 72 (E): N 119.641 119.641 116.665 2.976 RESID 72 (E): HA 4.111 4.111 4.418 -0.307 RESID 72 (E): C 175.577 175.577 175.755 -0.178 RESID 72 (E): CA 57.097 57.097 56.082 1.015 RESID 72 (E): CB 29.343 29.343 30.463 -1.120 RESID 72 (E): H 8.503 8.503 8.052 0.451 RESID 73 (D): N 117.882 117.882 118.677 -0.795 RESID 73 (D): HA 4.571 4.571 4.449 0.122 RESID 73 (D): C 176.077 176.077 175.207 0.870 RESID 73 (D): CA 54.494 54.494 55.027 -0.533 RESID 73 (D): CB 40.938 40.938 39.466 1.472 RESID 73 (D): H 8.228 8.228 8.161 0.067 RESID 74 (I): N 120.809 120.809 115.117 5.692 RESID 74 (I): HA 4.209 4.209 4.358 -0.149 RESID 74 (I): C 175.939 175.939 175.694 0.245 RESID 74 (I): CA 61.326 61.326 60.619 0.707 RESID 74 (I): CB 38.669 38.669 37.691 0.977 RESID 74 (I): H 8.089 8.089 7.829 0.260 RESID 75 (S): N 119.402 119.402 115.802 3.600 RESID 75 (S): HA 4.652 4.652 4.212 0.440 RESID 75 (S): C 174.313 174.313 173.838 0.475 RESID 75 (S): CA 58.778 58.778 58.461 0.317 RESID 75 (S): CB 63.860 63.860 62.657 1.204 RESID 75 (S): H 8.449 8.449 8.141 0.308 RESID 76 (S): N 118.644 118.644 115.056 3.588 RESID 76 (S): HA 4.588 4.588 4.493 0.095 RESID 76 (S): C 173.094 173.094 173.259 -0.165 RESID 76 (S): CA 57.772 57.772 58.281 -0.509 RESID 76 (S): CB 64.461 64.461 64.211 0.250 RESID 76 (S): H 8.280 8.280 7.724 0.556 RESID 77 (L): N 123.896 123.896 114.451 9.445 RESID 77 (L): HA 4.998 4.998 5.206 -0.208 RESID 77 (L): C 177.081 177.081 175.158 1.923 RESID 77 (L): CA 55.008 55.008 54.151 0.857 RESID 77 (L): CB 44.021 44.021 45.577 -1.556 RESID 77 (L): H 7.981 7.981 8.301 -0.320 RESID 78 (R): N 123.195 123.195 118.799 4.396 RESID 78 (R): HA 4.959 4.959 4.834 0.125 RESID 78 (R): C 174.994 174.994 174.463 0.531 RESID 78 (R): CA 54.664 54.664 54.457 0.207 RESID 78 (R): CB 33.280 33.280 32.664 0.616 RESID 78 (R): H 9.013 9.013 8.339 0.674 RESID 79 (L): N 128.388 128.388 124.868 3.520 RESID 79 (L): HA 3.778 3.778 3.837 -0.059 RESID 79 (L): C 177.216 177.216 175.956 1.260 RESID 79 (L): CA 56.049 56.049 55.481 0.568 RESID 79 (L): CB 42.285 42.285 42.093 0.192 RESID 79 (L): H 8.807 8.807 8.637 0.170 RESID 80 (L): N 127.521 127.521 127.445 0.076 RESID 80 (L): HA 4.563 4.563 4.605 -0.042 RESID 80 (L): C 176.354 176.354 176.158 0.196 RESID 80 (L): CA 54.161 54.161 54.214 -0.053 RESID 80 (L): CB 43.410 43.410 43.109 0.301 RESID 80 (L): H 8.478 8.478 8.278 0.200 RESID 81 (T): N 121.108 121.108 114.061 7.047 RESID 81 (T): HA 4.391 4.391 4.615 -0.224 RESID 81 (T): C 173.678 173.678 174.019 -0.341 RESID 81 (T): CA 61.112 61.112 61.170 -0.058 RESID 81 (T): CB 68.941 68.941 69.348 -0.407 RESID 81 (T): H 8.735 8.735 8.081 0.654 RESID 82 (L): N 125.276 125.276 124.717 0.559 RESID 82 (L): HA 4.771 4.771 4.984 -0.213 RESID 82 (L): C 177.192 177.192 176.000 1.192 RESID 82 (L): CA 53.414 53.414 52.920 0.494 RESID 82 (L): CB 44.525 44.525 43.700 0.825 RESID 82 (L): H 7.985 7.985 8.342 -0.357 RESID 83 (S): N 118.590 118.590 116.453 2.137 RESID 83 (S): HA 4.591 4.591 4.511 0.080 RESID 83 (S): C 174.317 174.317 175.141 -0.824 RESID 83 (S): CA 57.202 57.202 58.320 -1.118 RESID 83 (S): CB 65.345 65.345 63.738 1.607 RESID 83 (S): H 9.214 9.214 8.451 0.763 RESID 84 (D): N 121.149 121.149 121.875 -0.726 RESID 84 (D): HA 4.343 4.343 4.494 -0.151 RESID 84 (D): C 178.027 178.027 178.444 -0.417 RESID 84 (D): CA 58.791 58.791 57.993 0.798 RESID 84 (D): CB 41.986 41.986 40.401 1.585 RESID 84 (D): H 9.014 9.014 8.797 0.217 RESID 85 (S): N 111.874 111.874 114.468 -2.594 RESID 85 (S): HA 4.110 4.110 4.165 -0.055 RESID 85 (S): C 177.696 177.696 175.260 2.436 RESID 85 (S): CA 61.560 61.560 61.050 0.511 RESID 85 (S): CB 62.355 62.355 62.930 -0.575 RESID 85 (S): H 8.467 8.467 8.419 0.048 RESID 86 (E): N 122.948 122.948 117.960 4.988 RESID 86 (E): HA 4.077 4.077 4.267 -0.190 RESID 86 (E): C 180.335 180.335 178.640 1.695 RESID 86 (E): CA 59.036 59.036 57.196 1.841 RESID 86 (E): CB 30.819 30.819 29.751 1.068 RESID 86 (E): H 7.660 7.660 7.875 -0.215 RESID 87 (L): N 122.341 122.341 123.309 -0.968 RESID 87 (L): HA 3.883 3.883 3.926 -0.043 RESID 87 (L): C 178.818 178.818 178.308 0.510 RESID 87 (L): CA 58.074 58.074 58.199 -0.125 RESID 87 (L): CB 42.371 42.371 42.018 0.353 RESID 87 (L): H 8.878 8.878 8.171 0.707 RESID 88 (R): N 115.874 115.874 118.020 -2.146 RESID 88 (R): HA 4.126 4.126 4.112 0.014 RESID 88 (R): C 176.552 176.552 178.227 -1.675 RESID 88 (R): CA 58.720 58.720 58.036 0.684 RESID 88 (R): CB 29.785 29.785 29.104 0.681 RESID 88 (R): H 7.956 7.956 8.498 -0.542 RESID 89 (S): N 112.295 112.295 113.059 -0.764 RESID 89 (S): HA 4.565 4.565 4.266 0.298 RESID 89 (S): C 174.817 174.817 175.571 -0.754 RESID 89 (S): CA 60.043 60.043 60.868 -0.825 RESID 89 (S): CB 63.858 63.858 63.301 0.557 RESID 89 (S): H 7.481 7.481 7.739 -0.258 RESID 90 (I): N 116.577 116.577 114.830 1.747 RESID 90 (I): HA 4.438 4.438 4.323 0.115 RESID 90 (I): C 174.636 174.636 175.501 -0.865 RESID 90 (I): CA 62.262 62.262 60.485 1.777 RESID 90 (I): CB 40.609 40.609 39.118 1.491 RESID 90 (I): H 7.372 7.372 7.919 -0.547 RESID 91 (L): N 119.723 119.723 119.849 -0.126 RESID 91 (L): HA 4.641 4.641 4.504 0.137 RESID 91 (L): C 175.178 175.178 176.235 -1.057 RESID 91 (L): CA 52.813 52.813 53.981 -1.168 RESID 91 (L): CB 43.673 43.673 42.800 0.873 RESID 91 (L): H 7.900 7.900 7.875 0.025 RESID 92 (N): N 119.687 119.687 119.796 -0.109 RESID 92 (N): HA 4.983 4.983 4.884 0.099 RESID 92 (N): C 174.978 174.978 174.825 0.153 RESID 92 (N): CA 51.371 51.371 52.080 -0.709 RESID 92 (N): CB 37.731 37.731 38.973 -1.242 RESID 92 (N): H 8.916 8.916 8.431 0.485 RESID 93 (L): N 121.052 121.052 124.289 -3.237 RESID 93 (L): HA 3.946 3.946 4.383 -0.437 RESID 93 (L): C 177.367 177.367 178.347 -0.980 RESID 93 (L): CA 57.051 57.051 56.215 0.836 RESID 93 (L): CB 42.772 42.772 42.006 0.766 RESID 93 (L): H 8.172 8.172 8.670 -0.498 RESID 94 (G): N 105.340 105.340 107.030 -1.690 RESID 94 (G): C 176.133 176.133 175.902 0.231 RESID 94 (G): CA 47.349 47.349 47.047 0.302 RESID 94 (G): H 8.281 8.281 8.107 0.174 RESID 95 (T): N 117.040 117.040 118.789 -1.749 RESID 95 (T): HA 4.242 4.242 4.343 -0.101 RESID 95 (T): C 175.349 175.349 174.665 0.684 RESID 95 (T): CA 61.859 61.859 61.930 -0.071 RESID 95 (T): CB 68.399 68.399 69.650 -1.251 RESID 95 (T): H 8.419 8.419 8.062 0.357 RESID 96 (F): N 122.590 122.590 120.368 2.222 RESID 96 (F): HA 4.722 4.722 4.447 0.275 RESID 96 (F): C 174.704 174.704 175.641 -0.937 RESID 96 (F): CA 58.599 58.599 58.951 -0.352 RESID 96 (F): CB 39.149 39.149 39.891 -0.742 RESID 96 (F): H 8.517 8.517 8.146 0.371 RESID 97 (S): N 114.201 114.201 113.678 0.523 RESID 97 (S): HA 4.859 4.859 4.770 0.089 RESID 97 (S): C 173.002 173.002 172.547 0.455 RESID 97 (S): CA 57.346 57.346 57.778 -0.432 RESID 97 (S): CB 65.739 65.739 65.616 0.123 RESID 97 (S): H 9.129 9.129 8.545 0.584 RESID 98 (V): N 120.191 120.191 119.834 0.357 RESID 98 (V): HA 5.519 5.519 4.692 0.827 RESID 98 (V): C 175.574 175.574 175.088 0.486 RESID 98 (V): CA 59.390 59.390 61.320 -1.930 RESID 98 (V): CB 35.426 35.426 36.523 -1.097 RESID 98 (V): H 8.655 8.655 8.656 -0.001 RESID 99 (T): N 120.623 120.623 120.051 0.572 RESID 99 (T): HA 4.729 4.729 4.677 0.052 RESID 99 (T): C 172.605 172.605 172.927 -0.322 RESID 99 (T): CA 61.114 61.114 61.837 -0.723 RESID 99 (T): CB 71.850 71.850 70.485 1.365 RESID 99 (T): H 8.997 8.997 8.722 0.275 RESID 100 (L): N 127.613 127.613 130.043 -2.430 RESID 100 (L): HA 4.949 4.949 5.227 -0.278 RESID 100 (L): C 176.666 176.666 175.863 0.803 RESID 100 (L): CA 54.689 54.689 53.989 0.700 RESID 100 (L): CB 43.166 43.166 43.152 0.014 RESID 100 (L): H 8.766 8.766 8.689 0.077 RESID 101 (S): N 119.771 119.771 123.140 -3.369 RESID 101 (S): HA 4.749 4.749 4.893 -0.144 RESID 101 (S): C 173.477 173.477 173.351 0.126 RESID 101 (S): CA 57.514 57.514 56.839 0.675 RESID 101 (S): CB 65.024 65.024 64.887 0.137 RESID 101 (S): H 8.926 8.926 8.681 0.245 RESID 102 (T): N 117.853 117.853 122.394 -4.541 RESID 102 (T): HA 4.618 4.618 4.971 -0.353 RESID 102 (T): C 174.020 174.020 174.211 -0.191 RESID 102 (T): CA 61.991 61.991 61.607 0.384 RESID 102 (T): CB 69.972 69.972 70.955 -0.983 RESID 102 (T): H 8.409 8.409 8.590 -0.181 RESID 103 (D): N 125.295 125.295 123.112 2.183 RESID 103 (D): HA 4.708 4.708 4.809 -0.101 RESID 103 (D): C 176.908 176.908 178.732 -1.824 RESID 103 (D): CA 53.559 53.559 52.849 0.710 RESID 103 (D): CB 42.245 42.245 42.681 -0.436 RESID 103 (D): H 8.598 8.598 8.165 0.433 RESID 104 (M): N 122.470 122.470 117.847 4.623 RESID 104 (M): HA 4.270 4.270 4.395 -0.125 RESID 104 (M): C 177.354 177.354 175.915 1.439 RESID 104 (M): CA 57.300 57.300 57.685 -0.385 RESID 104 (M): CB 32.108 32.108 32.290 -0.182 RESID 104 (M): H 8.719 8.719 8.551 0.168 RESID 105 (E): N 118.752 118.752 119.248 -0.496 RESID 105 (E): HA 4.236 4.236 4.378 -0.142 RESID 105 (E): C 177.172 177.172 176.530 0.642 RESID 105 (E): CA 57.729 57.729 55.858 1.871 RESID 105 (E): CB 29.776 29.776 30.055 -0.279 RESID 105 (E): H 8.306 8.306 7.893 0.413 RESID 106 (M): N 116.736 116.736 116.646 0.090 RESID 106 (M): HA 4.329 4.329 3.995 0.334 RESID 106 (M): C 176.319 176.319 175.364 0.955 RESID 106 (M): CA 55.514 55.514 56.778 -1.264 RESID 106 (M): CB 31.566 31.566 31.086 0.480 RESID 106 (M): H 8.206 8.206 7.842 0.364 RESID 107 (K): N 117.661 117.661 116.998 0.663 RESID 107 (K): HA 4.086 4.086 4.267 -0.181 RESID 107 (K): C 176.049 176.049 175.663 0.386 RESID 107 (K): CA 57.100 57.100 56.600 0.500 RESID 107 (K): CB 30.890 30.890 33.032 -2.142 RESID 107 (K): H 8.382 8.382 8.271 0.111 RESID 108 (S): N 113.019 113.019 116.106 -3.087 RESID 108 (S): HA 4.566 4.566 4.462 0.104 RESID 108 (S): C 172.969 172.969 172.129 0.840 RESID 108 (S): CA 56.997 56.997 57.677 -0.680 RESID 108 (S): CB 65.035 65.035 64.950 0.085 RESID 108 (S): H 7.892 7.892 7.669 0.223 RESID 109 (V): N 121.915 121.915 123.081 -1.166 RESID 109 (V): HA 4.402 4.402 4.535 -0.133 RESID 109 (V): C 174.706 174.706 173.936 0.770 RESID 109 (V): CA 61.974 61.974 60.753 1.221 RESID 109 (V): CB 33.080 33.080 35.329 -2.249 RESID 109 (V): H 7.878 7.878 7.923 -0.045 RESID 110 (Y): N 122.247 122.247 121.613 0.634 RESID 110 (Y): HA 4.336 4.336 4.551 -0.215 RESID 110 (Y): C 173.915 173.915 174.191 -0.276 RESID 110 (Y): CA 57.263 57.263 54.835 2.428 RESID 110 (Y): CB 43.222 43.222 40.535 2.687 RESID 110 (Y): H 8.317 8.317 8.076 0.241 RESID 111 (Y): N 117.096 117.096 118.433 -1.337 RESID 111 (Y): HA 4.869 4.869 4.583 0.286 RESID 111 (Y): C 175.418 175.418 174.813 0.605 RESID 111 (Y): CA 57.183 57.183 56.214 0.969 RESID 111 (Y): CB 38.681 38.681 37.097 1.584 RESID 111 (Y): H 8.690 8.690 8.655 0.035 RESID 112 (Y): N 120.208 120.208 122.762 -2.554 RESID 112 (Y): HA 4.939 4.939 4.779 0.160 RESID 112 (Y): C 176.674 176.674 176.755 -0.081 RESID 112 (Y): CA 57.567 57.567 58.317 -0.750 RESID 112 (Y): CB 39.924 39.924 37.085 2.839 RESID 112 (Y): H 9.374 9.374 8.277 1.097 RESID 113 (I): N 121.490 121.490 125.421 -3.931 RESID 113 (I): HA 4.821 4.821 3.878 0.943 RESID 113 (I): C 176.329 176.329 176.527 -0.198 RESID 113 (I): CA 60.039 60.039 62.877 -2.838 RESID 113 (I): CB 36.965 36.965 38.222 -1.257 RESID 113 (I): H 8.076 8.076 8.898 -0.822 RESID 114 (N): N 129.212 129.212 126.630 2.582 RESID 114 (N): HA 4.701 4.701 4.540 0.161 RESID 114 (N): C 175.914 175.914 173.995 1.919 RESID 114 (N): CA 55.022 55.022 54.397 0.625 RESID 114 (N): CB 38.549 38.549 38.841 -0.292 RESID 114 (N): H 8.959 8.959 8.615 0.344 RESID 115 (N): N 121.613 121.613 121.375 0.238 RESID 115 (N): HA 4.869 4.869 5.161 -0.292 RESID 115 (N): C 178.040 178.040 174.629 3.411 RESID 115 (N): CA 52.780 52.780 52.262 0.518 RESID 115 (N): CB 39.096 39.096 40.191 -1.095 RESID 115 (N): H 8.464 8.464 8.304 0.160 RESID 116 (C): N 120.777 120.777 119.179 1.598 RESID 116 (C): HA 3.744 3.744 3.695 0.049 RESID 116 (C): C 174.635 174.635 173.713 0.922 RESID 116 (C): CA 60.087 60.087 58.053 2.034 RESID 116 (C): CB 27.456 27.456 29.662 -2.206 RESID 116 (C): H 8.256 8.256 8.206 0.050 RESID 117 (D): N 119.926 119.926 123.423 -3.497 RESID 117 (D): HA 4.899 4.899 4.918 -0.019 RESID 117 (D): C 176.225 176.225 175.531 0.694 RESID 117 (D): CA 53.410 53.410 53.695 -0.285 RESID 117 (D): CB 40.174 40.174 40.206 -0.032 RESID 117 (D): H 8.420 8.420 8.086 0.334 RESID 118 (T): N 116.185 116.185 116.287 -0.102 RESID 118 (T): HA 4.315 4.315 4.273 0.042 RESID 118 (T): C 175.349 175.349 175.514 -0.165 RESID 118 (T): CA 66.029 66.029 67.515 -1.486 RESID 118 (T): CB 69.654 69.654 69.578 0.076 RESID 118 (T): H 7.712 7.712 7.895 -0.183 RESID 119 (D): N 120.938 120.938 121.797 -0.859 RESID 119 (D): HA 4.533 4.533 4.571 -0.038 RESID 119 (D): C 177.991 177.991 177.536 0.455 RESID 119 (D): CA 56.906 56.906 57.150 -0.244 RESID 119 (D): CB 40.937 40.937 39.937 1.000 RESID 119 (D): H 8.730 8.730 8.790 -0.060 RESID 120 (A): N 122.818 122.818 119.923 2.895 RESID 120 (A): HA 4.178 4.178 4.261 -0.083 RESID 120 (A): C 178.787 178.787 178.385 0.402 RESID 120 (A): CA 53.891 53.891 53.645 0.246 RESID 120 (A): CB 18.471 18.471 19.060 -0.589 RESID 120 (A): H 8.033 8.033 8.291 -0.258 RESID 121 (N): N 116.085 116.085 117.317 -1.232 RESID 121 (N): HA 4.634 4.634 4.644 -0.010 RESID 121 (N): C 176.235 176.235 177.098 -0.863 RESID 121 (N): CA 54.496 54.496 54.840 -0.344 RESID 121 (N): CB 38.889 38.889 39.114 -0.225 RESID 121 (N): H 8.128 8.128 8.015 0.113 RESID 122 (V): N 117.803 117.803 118.694 -0.891 RESID 122 (V): HA 3.962 3.962 3.828 0.134 RESID 122 (V): C 176.973 176.973 177.620 -0.647 RESID 122 (V): CA 63.916 63.916 65.557 -1.641 RESID 122 (V): CB 32.895 32.895 32.042 0.853 RESID 122 (V): H 8.262 8.262 8.369 -0.107 RESID 123 (G): N 110.472 110.472 105.388 5.084 RESID 123 (G): C 174.107 174.107 174.680 -0.573 RESID 123 (G): CA 45.401 45.401 45.882 -0.481 RESID 123 (G): H 8.172 8.172 7.940 0.232 RESID 124 (S): N 113.065 113.065 117.663 -4.598 RESID 124 (S): HA 4.529 4.529 4.314 0.215 RESID 124 (S): C 174.664 174.664 174.941 -0.277 RESID 124 (S): CA 58.981 58.981 59.030 -0.049 RESID 124 (S): CB 64.492 64.492 63.833 0.659 RESID 124 (S): H 8.139 8.139 8.184 -0.045 RESID 125 (D): N 121.312 121.312 120.919 0.393 RESID 125 (D): HA 4.707 4.707 4.463 0.244 RESID 125 (D): C 177.029 177.029 177.003 0.026 RESID 125 (D): CA 54.232 54.232 54.860 -0.628 RESID 125 (D): CB 40.878 40.878 41.340 -0.462 RESID 125 (D): H 8.146 8.146 8.548 -0.402 RESID 126 (V): N 123.444 123.444 118.299 5.145 RESID 126 (V): HA 3.826 3.826 3.803 0.023 RESID 126 (V): C 177.304 177.304 177.418 -0.114 RESID 126 (V): CA 65.899 65.899 64.595 1.304 RESID 126 (V): CB 32.222 32.222 31.915 0.307 RESID 126 (V): H 8.474 8.474 8.399 0.075 RESID 127 (E): N 120.874 120.874 120.458 0.416 RESID 127 (E): HA 3.933 3.933 4.244 -0.311 RESID 127 (E): CA 58.660 58.660 58.712 -0.052 RESID 127 (E): CB 29.080 29.080 29.480 -0.400 RESID 127 (E): H 8.504 8.504 8.635 -0.131 RESID 128 (H): HA 4.749 4.749 4.791 -0.042 RESID 128 (H): C 174.898 174.898 175.010 -0.112 RESID 128 (H): CA 56.448 56.448 54.424 2.024 RESID 128 (H): CB 29.045 29.045 28.774 0.271 RESID 129 (Y): N 122.615 122.615 122.861 -0.246 RESID 129 (Y): HA 4.000 4.000 4.400 -0.400 RESID 129 (Y): C 178.544 178.544 176.939 1.605 RESID 129 (Y): CA 62.108 62.108 61.906 0.202 RESID 129 (Y): CB 39.542 39.542 38.832 0.710 RESID 129 (Y): H 8.118 8.118 7.898 0.220 RESID 130 (L): N 116.037 116.037 117.713 -1.676 RESID 130 (L): HA 4.349 4.349 4.227 0.122 RESID 130 (L): C 179.368 179.368 179.284 0.084 RESID 130 (L): CA 58.816 58.816 58.064 0.752 RESID 130 (L): CB 41.369 41.369 40.983 0.386 RESID 130 (L): H 9.092 9.092 8.715 0.377 RESID 131 (T): N 113.629 113.629 109.054 4.575 RESID 131 (T): HA 4.007 4.007 4.153 -0.146 RESID 131 (T): C 177.255 177.255 176.280 0.975 RESID 131 (T): CA 66.505 66.505 65.140 1.365 RESID 131 (T): CB 68.052 68.052 68.803 -0.751 RESID 131 (T): H 8.129 8.129 7.729 0.400 RESID 132 (R): N 124.720 124.720 121.792 2.928 RESID 132 (R): HA 4.116 4.116 4.110 0.006 RESID 132 (R): C 178.921 178.921 177.187 1.734 RESID 132 (R): CA 60.037 60.037 58.370 1.667 RESID 132 (R): CB 30.274 30.274 29.823 0.451 RESID 132 (R): H 8.187 8.187 8.351 -0.164 RESID 133 (W): N 120.307 120.307 118.968 1.339 RESID 133 (W): HA 4.227 4.227 4.435 -0.208 RESID 133 (W): C 177.823 177.823 177.429 0.394 RESID 133 (W): CA 62.470 62.470 59.944 2.526 RESID 133 (W): CB 28.755 28.755 30.041 -1.286 RESID 133 (W): H 9.167 9.167 8.123 1.044 RESID 134 (I): N 117.595 117.595 120.781 -3.186 RESID 134 (I): HA 3.583 3.583 3.136 0.447 RESID 134 (I): C 176.333 176.333 177.687 -1.354 RESID 134 (I): CA 60.708 60.708 64.242 -3.534 RESID 134 (I): CB 37.133 37.133 38.251 -1.118 RESID 134 (I): H 9.000 9.000 7.765 1.235 RESID 135 (S): N 116.548 116.548 113.755 2.793 RESID 135 (S): HA 3.931 3.931 4.114 -0.183 RESID 135 (S): C 174.339 174.339 175.824 -1.485 RESID 135 (S): CA 62.535 62.535 61.208 1.327 RESID 135 (S): CB 62.820 62.820 63.016 -0.196 RESID 135 (S): H 7.592 7.592 8.260 -0.668 RESID 136 (L): N 119.693 119.693 119.776 -0.083 RESID 136 (L): HA 4.197 4.197 4.250 -0.053 RESID 136 (L): C 178.376 178.376 177.552 0.824 RESID 136 (L): CA 57.116 57.116 56.800 0.316 RESID 136 (L): CB 42.988 42.988 42.629 0.359 RESID 136 (L): H 7.247 7.247 7.507 -0.260 RESID 137 (Y): N 116.295 116.295 115.893 0.402 RESID 137 (Y): HA 3.644 3.644 4.073 -0.429 RESID 137 (Y): C 178.142 178.142 177.453 0.689 RESID 137 (Y): CA 61.396 61.396 59.895 1.500 RESID 137 (Y): CB 37.907 37.907 38.463 -0.556 RESID 137 (Y): H 8.057 8.057 7.895 0.162 RESID 138 (I): N 117.755 117.755 121.673 -3.918 RESID 138 (I): HA 3.818 3.818 4.053 -0.235 RESID 138 (I): C 176.943 176.943 176.310 0.633 RESID 138 (I): CA 61.684 61.684 60.687 0.997 RESID 138 (I): CB 36.768 36.768 37.787 -1.019 RESID 138 (I): H 8.371 8.371 8.483 -0.112 RESID 139 (R): N 118.103 118.103 118.866 -0.763 RESID 139 (R): HA 4.075 4.075 4.392 -0.317 RESID 139 (R): C 176.776 176.776 176.861 -0.085 RESID 139 (R): CA 57.529 57.529 58.447 -0.918 RESID 139 (R): CB 29.841 29.841 29.895 -0.054 RESID 139 (R): H 6.762 6.762 7.914 -1.152 RESID 140 (I): N 117.603 117.603 118.028 -0.425 RESID 140 (I): HA 3.771 3.771 3.971 -0.200 RESID 140 (I): C 176.448 176.448 176.346 0.102 RESID 140 (I): CA 63.370 63.370 62.643 0.727 RESID 140 (I): CB 38.819 38.819 37.972 0.847 RESID 140 (I): H 7.056 7.056 7.076 -0.020 RESID 141 (F): N 114.969 114.969 117.850 -2.881 RESID 141 (F): HA 4.394 4.394 4.672 -0.278 RESID 141 (F): C 175.503 175.503 175.519 -0.016 RESID 141 (F): CA 58.126 58.126 58.615 -0.489 RESID 141 (F): CB 40.438 40.438 41.731 -1.293 RESID 141 (F): H 7.287 7.287 7.837 -0.550 RESID 142 (D): N 116.492 116.492 119.655 -3.163 RESID 142 (D): HA 4.745 4.745 5.072 -0.327 RESID 142 (D): C 175.131 175.131 175.326 -0.195 RESID 142 (D): CA 54.013 54.013 53.460 0.553 RESID 142 (D): CB 42.996 42.996 43.255 -0.259 RESID 142 (D): H 7.697 7.697 8.515 -0.818 RESID 143 (L): N 126.435 126.435 126.421 0.014 RESID 143 (L): HA 4.186 4.186 4.483 -0.297 RESID 143 (L): C 177.297 177.297 176.786 0.511 RESID 143 (L): CA 56.940 56.940 55.795 1.145 RESID 143 (L): CB 42.609 42.609 42.233 0.376 RESID 143 (L): H 8.790 8.790 8.472 0.318 RESID 144 (N): N 114.711 114.711 117.033 -2.322 RESID 144 (N): HA 4.823 4.823 4.815 0.008 RESID 144 (N): C 174.879 174.879 174.155 0.724 RESID 144 (N): CA 53.151 53.151 53.428 -0.277 RESID 144 (N): CB 39.695 39.695 40.218 -0.523 RESID 144 (N): H 8.569 8.569 8.011 0.558 RESID 145 (F): N 121.472 121.472 122.000 -0.528 RESID 145 (F): HA 4.509 4.509 4.273 0.236 RESID 145 (F): C 173.397 173.397 174.508 -1.111 RESID 145 (F): CA 57.895 57.895 58.253 -0.358 RESID 145 (F): CB 38.987 38.987 37.826 1.161 RESID 145 (F): H 7.214 7.214 7.951 -0.737 RESID 146 (V): N 128.813 128.813 125.593 3.220 RESID 146 (V): HA 4.072 4.072 4.226 -0.154 RESID 146 (V): CA 58.698 58.698 58.484 0.214 RESID 146 (V): CB 33.469 33.469 31.603 1.866 RESID 146 (V): H 7.666 7.666 7.776 -0.110 N HA C CA CB H RESID 2 (L): 2.708 0.095 0.021 -0.714 0.983 1.119 RESID 3 (T): 1.680 -0.342 -1.866 0.647 0.818 0.351 RESID 4 (L): 1.533 -0.518 ----- 0.522 0.066 0.280 RESID 5 (P): ----- -0.053 2.074 1.268 -0.087 ----- RESID 6 (E): 0.781 -0.276 1.116 0.745 -0.077 -0.829 RESID 7 (Y): 2.008 -0.576 -0.712 1.673 -1.508 0.460 RESID 8 (N): -0.835 0.304 1.347 0.073 0.543 0.166 RESID 9 (E): 0.975 -0.063 0.859 -0.118 0.245 -0.516 RESID 10 (Q): -0.328 -0.104 1.176 1.584 1.517 -0.212 RESID 11 (I): 2.232 0.098 ----- -2.198 -0.976 0.603 RESID 12 (P): ----- -0.254 2.540 1.911 0.253 ----- RESID 13 (N): -1.337 -0.123 0.936 0.929 -0.520 -0.183 RESID 14 (V): 0.317 -0.162 -0.340 0.877 -0.113 -0.095 RESID 15 (R): 1.500 -0.429 0.043 1.127 0.594 1.065 RESID 16 (S): -2.899 -0.108 0.434 0.454 -0.236 0.013 RESID 17 (L): 1.904 -0.145 0.688 0.977 1.317 0.036 RESID 18 (L): -4.175 -0.055 -0.558 -0.897 1.252 0.066 RESID 19 (T): 0.916 -0.080 -0.398 0.729 1.375 0.159 RESID 20 (K): -1.575 -0.116 -1.467 0.258 -0.422 -0.902 RESID 21 (W): 0.168 0.482 0.662 -2.913 0.025 -0.166 RESID 22 (A): 5.054 -0.139 -0.140 1.851 -0.492 0.642 RESID 23 (K): -5.647 -0.094 -0.323 -0.977 0.874 -2.160 RESID 24 (V): 1.403 -0.376 -0.338 1.578 2.173 0.056 RESID 25 (E): -1.848 0.189 -0.007 -0.516 0.248 0.182 RESID 26 (R): -0.798 -0.094 -0.734 0.909 0.353 0.013 RESID 27 (I): 0.018 0.362 -0.461 0.190 0.853 0.157 RESID 28 (Q): -2.609 -0.036 0.290 0.311 -0.368 0.135 RESID 29 (D): 4.724 0.009 0.280 2.690 -1.821 0.233 RESID 30 (V): 2.429 0.069 0.873 -0.347 0.411 -0.418 RESID 31 (Q): -0.198 -0.190 0.842 1.097 0.139 -0.058 RESID 32 (D): -3.399 0.426 2.449 0.340 0.004 0.737 RESID 33 (G): 4.411 ----- -0.222 1.754 ----- 0.482 RESID 34 (L): 0.106 0.373 0.266 -1.350 2.103 0.413 RESID 35 (Q): -0.684 -0.087 0.509 0.810 0.143 0.088 RESID 36 (L): -0.578 0.490 -1.105 1.303 0.549 1.345 RESID 37 (D): -0.483 0.626 -0.030 -0.255 1.237 0.309 RESID 38 (V): 0.388 0.728 -0.817 -1.736 3.336 0.614 RESID 39 (R): 2.261 0.213 -1.928 -0.810 0.179 0.512 RESID 40 (L): 7.563 0.085 -0.106 0.941 1.835 -0.412 RESID 41 (K): -3.069 0.268 ----- -1.080 0.798 0.660 RESID 42 (T): ----- -0.321 0.557 1.511 -0.404 ----- RESID 43 (D): -1.847 0.077 2.213 -0.633 0.198 -0.279 RESID 44 (T): -2.399 0.655 -1.422 0.669 1.135 -0.250 RESID 45 (L): 1.657 0.171 0.093 -0.123 0.424 1.155 RESID 46 (L): -0.004 0.278 -1.501 -0.138 0.925 0.613 RESID 47 (E): 4.312 0.456 -0.888 -1.783 1.554 0.712 RESID 48 (L): 2.679 0.386 -0.927 0.807 2.636 1.118 RESID 49 (H): 0.090 -0.231 -0.308 2.068 0.710 0.280 RESID 50 (I): -1.194 0.010 1.343 1.494 0.319 0.693 RESID 51 (Y): 2.384 -0.110 -1.873 1.040 0.604 1.204 RESID 52 (Y): 0.819 -0.322 -0.285 0.398 -1.223 -0.502 RESID 53 (D): 1.648 -0.134 0.445 0.470 1.077 -0.488 RESID 54 (H): 2.662 -0.292 -0.137 1.206 1.820 -0.358 RESID 55 (V): 6.620 -0.286 1.580 0.791 -0.221 0.927 RESID 56 (Y): 0.480 -0.572 -0.242 1.663 0.313 0.396 RESID 57 (H): -0.012 -0.368 0.140 -0.765 -2.189 -0.265 RESID 58 (V): -7.200 0.183 ----- -1.704 0.925 -1.081 RESID 59 (P): ----- -0.133 -1.277 0.070 -1.936 ----- RESID 60 (S): 2.652 0.148 ----- 1.758 1.825 0.472 RESID 61 (I): ----- 0.529 2.336 -0.543 0.125 ----- RESID 62 (K): -3.778 0.626 0.281 0.121 -0.544 -0.048 RESID 63 (F): -4.675 1.201 -0.343 0.766 0.430 2.105 RESID 64 (R): -3.591 -0.128 -1.546 1.017 3.143 1.020 RESID 65 (L): -3.363 1.299 -2.634 -2.486 4.200 0.008 RESID 66 (W): -2.253 0.208 0.037 -1.193 -0.191 0.455 RESID 67 (S): 0.529 0.441 0.007 -0.488 1.291 0.377 RESID 68 (L): -4.242 0.241 -0.418 -1.463 0.916 -0.068 RESID 69 (D): -0.973 -0.148 0.503 1.026 -0.740 0.311 RESID 70 (T): 0.599 0.008 -0.552 0.495 1.164 -0.090 RESID 71 (E): 1.479 0.167 -0.736 -1.718 0.811 0.017 RESID 72 (E): 2.976 -0.307 -0.178 1.015 -1.120 0.451 RESID 73 (D): -0.795 0.122 0.870 -0.533 1.472 0.067 RESID 74 (I): 5.692 -0.149 0.245 0.707 0.977 0.260 RESID 75 (S): 3.600 0.440 0.475 0.317 1.204 0.308 RESID 76 (S): 3.588 0.095 -0.165 -0.509 0.250 0.556 RESID 77 (L): 9.445 -0.208 1.923 0.857 -1.556 -0.320 RESID 78 (R): 4.396 0.125 0.531 0.207 0.616 0.674 RESID 79 (L): 3.520 -0.059 1.260 0.568 0.192 0.170 RESID 80 (L): 0.076 -0.042 0.196 -0.053 0.301 0.200 RESID 81 (T): 7.047 -0.224 -0.341 -0.058 -0.407 0.654 RESID 82 (L): 0.559 -0.213 1.192 0.494 0.825 -0.357 RESID 83 (S): 2.137 0.080 -0.824 -1.118 1.607 0.763 RESID 84 (D): -0.726 -0.151 -0.417 0.798 1.585 0.217 RESID 85 (S): -2.594 -0.055 2.436 0.511 -0.575 0.048 RESID 86 (E): 4.988 -0.190 1.695 1.841 1.068 -0.215 RESID 87 (L): -0.968 -0.043 0.510 -0.125 0.353 0.707 RESID 88 (R): -2.146 0.014 -1.675 0.684 0.681 -0.542 RESID 89 (S): -0.764 0.298 -0.754 -0.825 0.557 -0.258 RESID 90 (I): 1.747 0.115 -0.865 1.777 1.491 -0.547 RESID 91 (L): -0.126 0.137 -1.057 -1.168 0.873 0.025 RESID 92 (N): -0.109 0.099 0.153 -0.709 -1.242 0.485 RESID 93 (L): -3.237 -0.437 -0.980 0.836 0.766 -0.498 RESID 94 (G): -1.690 ----- 0.231 0.302 ----- 0.174 RESID 95 (T): -1.749 -0.101 0.684 -0.071 -1.251 0.357 RESID 96 (F): 2.222 0.275 -0.937 -0.352 -0.742 0.371 RESID 97 (S): 0.523 0.089 0.455 -0.432 0.123 0.584 RESID 98 (V): 0.357 0.827 0.486 -1.930 -1.097 -0.001 RESID 99 (T): 0.572 0.052 -0.322 -0.723 1.365 0.275 RESID 100 (L): -2.430 -0.278 0.803 0.700 0.014 0.077 RESID 101 (S): -3.369 -0.144 0.126 0.675 0.137 0.245 RESID 102 (T): -4.541 -0.353 -0.191 0.384 -0.983 -0.181 RESID 103 (D): 2.183 -0.101 -1.824 0.710 -0.436 0.433 RESID 104 (M): 4.623 -0.125 1.439 -0.385 -0.182 0.168 RESID 105 (E): -0.496 -0.142 0.642 1.871 -0.279 0.413 RESID 106 (M): 0.090 0.334 0.955 -1.264 0.480 0.364 RESID 107 (K): 0.663 -0.181 0.386 0.500 -2.142 0.111 RESID 108 (S): -3.087 0.104 0.840 -0.680 0.085 0.223 RESID 109 (V): -1.166 -0.133 0.770 1.221 -2.249 -0.045 RESID 110 (Y): 0.634 -0.215 -0.276 2.428 2.687 0.241 RESID 111 (Y): -1.337 0.286 0.605 0.969 1.584 0.035 RESID 112 (Y): -2.554 0.160 -0.081 -0.750 2.839 1.097 RESID 113 (I): -3.931 0.943 -0.198 -2.838 -1.257 -0.822 RESID 114 (N): 2.582 0.161 1.919 0.625 -0.292 0.344 RESID 115 (N): 0.238 -0.292 3.411 0.518 -1.095 0.160 RESID 116 (C): 1.598 0.049 0.922 2.034 -2.206 0.050 RESID 117 (D): -3.497 -0.019 0.694 -0.285 -0.032 0.334 RESID 118 (T): -0.102 0.042 -0.165 -1.486 0.076 -0.183 RESID 119 (D): -0.859 -0.038 0.455 -0.244 1.000 -0.060 RESID 120 (A): 2.895 -0.083 0.402 0.246 -0.589 -0.258 RESID 121 (N): -1.232 -0.010 -0.863 -0.344 -0.225 0.113 RESID 122 (V): -0.891 0.134 -0.647 -1.641 0.853 -0.107 RESID 123 (G): 5.084 ----- -0.573 -0.481 ----- 0.232 RESID 124 (S): -4.598 0.215 -0.277 -0.049 0.659 -0.045 RESID 125 (D): 0.393 0.244 0.026 -0.628 -0.462 -0.402 RESID 126 (V): 5.145 0.023 -0.114 1.304 0.307 0.075 RESID 127 (E): 0.416 -0.311 ----- -0.052 -0.400 -0.131 RESID 128 (H): ----- -0.042 -0.112 2.024 0.271 ----- RESID 129 (Y): -0.246 -0.400 1.605 0.202 0.710 0.220 RESID 130 (L): -1.676 0.122 0.084 0.752 0.386 0.377 RESID 131 (T): 4.575 -0.146 0.975 1.365 -0.751 0.400 RESID 132 (R): 2.928 0.006 1.734 1.667 0.451 -0.164 RESID 133 (W): 1.339 -0.208 0.394 2.526 -1.286 1.044 RESID 134 (I): -3.186 0.447 -1.354 -3.534 -1.118 1.235 RESID 135 (S): 2.793 -0.183 -1.485 1.327 -0.196 -0.668 RESID 136 (L): -0.083 -0.053 0.824 0.316 0.359 -0.260 RESID 137 (Y): 0.402 -0.429 0.689 1.500 -0.556 0.162 RESID 138 (I): -3.918 -0.235 0.633 0.997 -1.019 -0.112 RESID 139 (R): -0.763 -0.317 -0.085 -0.918 -0.054 -1.152 RESID 140 (I): -0.425 -0.200 0.102 0.727 0.847 -0.020 RESID 141 (F): -2.881 -0.278 -0.016 -0.489 -1.293 -0.550 RESID 142 (D): -3.163 -0.327 -0.195 0.553 -0.259 -0.818 RESID 143 (L): 0.014 -0.297 0.511 1.145 0.376 0.318 RESID 144 (N): -2.322 0.008 0.724 -0.277 -0.523 0.558 RESID 145 (F): -0.528 0.236 -1.111 -0.358 1.161 -0.737 RESID 146 (V): 3.220 -0.154 ----- 0.214 1.866 -0.110 DATA CS_STAT_INFO N RMS: 2.835 ppm Count: 140 Average Difference: -0.256 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 149 Average Difference: -0.031 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.023 ppm Count: 139 Average Difference: -0.135 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 1.169 ppm Count: 146 Average Difference: -0.218 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 143 Average Difference: -0.309 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 140 Average Difference: -0.143 +/- 0.546 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 121.356 0.105 RESID 1 (M): HA 4.581 4.581 4.578 0.003 RESID 1 (M): C 175.184 175.184 175.289 -0.105 RESID 1 (M): CA 55.447 55.447 54.775 0.672 RESID 1 (M): CB 34.107 34.107 33.955 0.152 RESID 1 (M): H 8.431 8.431 8.741 -0.310 RESID 2 (L): N 123.575 123.575 124.233 -0.658 RESID 2 (L): HA 4.470 4.470 4.156 0.314 RESID 2 (L): C 176.479 176.479 176.027 0.452 RESID 2 (L): CA 54.544 54.544 55.539 -0.995 RESID 2 (L): CB 43.200 43.200 41.752 1.448 RESID 2 (L): H 8.678 8.678 7.779 0.899 RESID 3 (T): N 119.326 119.326 117.287 2.039 RESID 3 (T): HA 4.398 4.398 4.678 -0.280 RESID 3 (T): C 173.920 173.920 175.616 -1.696 RESID 3 (T): CA 61.025 61.025 60.869 0.156 RESID 3 (T): CB 71.090 71.090 70.233 0.857 RESID 3 (T): H 8.541 8.541 7.565 0.976 RESID 4 (L): N 122.107 122.107 119.503 2.604 RESID 4 (L): HA 3.288 3.288 3.672 -0.384 RESID 4 (L): CA 59.092 59.092 57.837 1.254 RESID 4 (L): CB 38.806 38.806 39.003 -0.197 RESID 4 (L): H 8.777 8.777 8.431 0.346 RESID 5 (P): HA 4.346 4.346 4.369 -0.023 RESID 5 (P): C 179.812 179.812 177.754 2.058 RESID 5 (P): CA 66.260 66.260 64.883 1.377 RESID 5 (P): CB 31.059 31.059 31.044 0.015 RESID 6 (E): N 117.744 117.744 116.797 0.947 RESID 6 (E): HA 4.026 4.026 4.264 -0.238 RESID 6 (E): C 178.359 178.359 177.180 1.179 RESID 6 (E): CA 59.103 59.103 58.150 0.953 RESID 6 (E): CB 30.270 30.270 30.237 0.033 RESID 6 (E): H 7.088 7.088 7.787 -0.699 RESID 7 (Y): N 120.825 120.825 118.119 2.706 RESID 7 (Y): HA 3.895 3.895 4.413 -0.518 RESID 7 (Y): C 176.641 176.641 176.668 -0.027 RESID 7 (Y): CA 61.519 61.519 59.521 1.998 RESID 7 (Y): CB 37.727 37.727 38.779 -1.052 RESID 7 (Y): H 8.310 8.310 7.826 0.484 RESID 8 (N): N 118.086 118.086 117.871 0.215 RESID 8 (N): HA 4.318 4.318 4.251 0.067 RESID 8 (N): C 179.060 179.060 177.087 1.973 RESID 8 (N): CA 55.774 55.774 54.741 1.033 RESID 8 (N): CB 38.309 38.309 38.001 0.308 RESID 8 (N): H 8.791 8.791 8.208 0.583 RESID 9 (E): N 120.057 120.057 119.594 0.463 RESID 9 (E): HA 4.113 4.113 4.119 -0.006 RESID 9 (E): C 177.853 177.853 177.034 0.819 RESID 9 (E): CA 58.506 58.506 58.763 -0.257 RESID 9 (E): CB 29.641 29.641 29.308 0.333 RESID 9 (E): H 8.013 8.013 8.366 -0.353 RESID 10 (Q): N 116.468 116.468 116.951 -0.483 RESID 10 (Q): HA 4.450 4.450 4.440 0.010 RESID 10 (Q): C 177.470 177.470 176.214 1.256 RESID 10 (Q): CA 56.997 56.997 55.823 1.174 RESID 10 (Q): CB 30.725 30.725 28.551 2.174 RESID 10 (Q): H 7.488 7.488 7.568 -0.080 RESID 11 (I): N 124.393 124.393 122.053 2.340 RESID 11 (I): HA 3.828 3.828 3.732 0.096 RESID 11 (I): CA 63.506 63.506 65.978 -2.472 RESID 11 (I): CB 34.258 34.258 35.480 -1.222 RESID 11 (I): H 7.605 7.605 6.925 0.680 RESID 12 (P): HA 4.237 4.237 4.495 -0.258 RESID 12 (P): C 179.113 179.113 176.663 2.450 RESID 12 (P): CA 66.427 66.427 64.150 2.276 RESID 12 (P): CB 31.077 31.077 30.969 0.108 RESID 13 (N): N 115.499 115.499 117.172 -1.673 RESID 13 (N): HA 4.592 4.592 4.714 -0.122 RESID 13 (N): C 178.208 178.208 177.033 1.175 RESID 13 (N): CA 55.791 55.791 54.141 1.650 RESID 13 (N): CB 38.044 38.044 38.688 -0.644 RESID 13 (N): H 7.793 7.793 7.947 -0.154 RESID 14 (V): N 121.205 121.205 121.613 -0.408 RESID 14 (V): HA 3.700 3.700 3.815 -0.115 RESID 14 (V): C 176.999 176.999 177.373 -0.374 RESID 14 (V): CA 66.544 66.544 66.663 -0.119 RESID 14 (V): CB 31.425 31.425 31.727 -0.302 RESID 14 (V): H 7.704 7.704 7.855 -0.151 RESID 15 (R): N 121.067 121.067 119.340 1.727 RESID 15 (R): HA 3.714 3.714 4.097 -0.383 RESID 15 (R): C 178.150 178.150 177.595 0.555 RESID 15 (R): CA 60.520 60.520 59.215 1.305 RESID 15 (R): CB 30.215 30.215 29.607 0.608 RESID 15 (R): H 8.855 8.855 7.830 1.025 RESID 16 (S): N 112.741 112.741 114.701 -1.960 RESID 16 (S): HA 4.245 4.245 4.394 -0.149 RESID 16 (S): C 177.177 177.177 176.676 0.501 RESID 16 (S): CA 61.756 61.756 60.810 0.946 RESID 16 (S): CB 62.785 62.785 63.209 -0.424 RESID 16 (S): H 7.987 7.987 7.936 0.051 RESID 17 (L): N 122.703 122.703 121.439 1.264 RESID 17 (L): HA 4.257 4.257 4.488 -0.231 RESID 17 (L): C 179.350 179.350 178.580 0.770 RESID 17 (L): CA 58.484 58.484 57.262 1.222 RESID 17 (L): CB 42.475 42.475 41.279 1.196 RESID 17 (L): H 7.728 7.728 7.721 0.007 RESID 18 (L): N 116.536 116.536 121.171 -4.635 RESID 18 (L): HA 4.231 4.231 4.301 -0.070 RESID 18 (L): C 178.556 178.556 178.768 -0.212 RESID 18 (L): CA 57.275 57.275 57.207 0.068 RESID 18 (L): CB 41.716 41.716 40.264 1.452 RESID 18 (L): H 8.367 8.367 8.660 -0.293 RESID 19 (T): N 111.172 111.172 110.576 0.596 RESID 19 (T): HA 4.072 4.072 4.207 -0.135 RESID 19 (T): C 175.433 175.433 175.870 -0.437 RESID 19 (T): CA 65.421 65.421 64.503 0.918 RESID 19 (T): CB 69.541 69.541 68.282 1.259 RESID 19 (T): H 7.926 7.926 7.682 0.244 RESID 20 (K): N 117.696 117.696 118.756 -1.060 RESID 20 (K): HA 4.351 4.351 4.426 -0.075 RESID 20 (K): C 176.229 176.229 177.114 -0.885 RESID 20 (K): CA 56.514 56.514 56.224 0.290 RESID 20 (K): CB 32.349 32.349 32.467 -0.118 RESID 20 (K): H 7.350 7.350 8.299 -0.949 RESID 21 (W): N 123.258 123.258 123.226 0.032 RESID 21 (W): HA 4.768 4.768 4.680 0.088 RESID 21 (W): C 177.333 177.333 176.167 1.166 RESID 21 (W): CA 54.466 54.466 57.613 -3.147 RESID 21 (W): CB 28.882 28.882 29.177 -0.295 RESID 21 (W): H 7.710 7.710 8.039 -0.329 RESID 22 (A): N 133.336 133.336 127.786 5.550 RESID 22 (A): HA 4.146 4.146 4.347 -0.201 RESID 22 (A): C 177.467 177.467 177.445 0.022 RESID 22 (A): CA 54.855 54.855 52.590 2.265 RESID 22 (A): CB 18.964 18.964 19.248 -0.284 RESID 22 (A): H 9.658 9.658 8.561 1.097 RESID 23 (K): N 111.352 111.352 117.424 -6.072 RESID 23 (K): HA 4.000 4.000 4.036 -0.036 RESID 23 (K): C 175.467 175.467 175.673 -0.206 RESID 23 (K): CA 56.522 56.522 57.340 -0.818 RESID 23 (K): CB 33.306 33.306 31.986 1.320 RESID 23 (K): H 5.756 5.756 7.766 -2.010 RESID 24 (V): N 119.937 119.937 117.437 2.500 RESID 24 (V): HA 3.378 3.378 3.544 -0.166 RESID 24 (V): C 175.634 175.634 175.432 0.202 RESID 24 (V): CA 64.463 64.463 63.645 0.818 RESID 24 (V): CB 32.021 32.021 31.053 0.968 RESID 24 (V): H 7.179 7.179 7.209 -0.030 RESID 25 (E): N 127.218 127.218 128.147 -0.929 RESID 25 (E): HA 4.408 4.408 4.338 0.070 RESID 25 (E): C 176.448 176.448 176.100 0.348 RESID 25 (E): CA 56.976 56.976 56.489 0.487 RESID 25 (E): CB 31.406 31.406 31.866 -0.460 RESID 25 (E): H 9.017 9.017 8.828 0.189 RESID 26 (R): N 117.397 117.397 119.852 -2.455 RESID 26 (R): HA 4.527 4.527 4.588 -0.061 RESID 26 (R): C 173.508 173.508 174.180 -0.672 RESID 26 (R): CA 56.216 56.216 54.801 1.415 RESID 26 (R): CB 33.963 33.963 32.930 1.033 RESID 26 (R): H 7.521 7.521 7.589 -0.068 RESID 27 (I): N 123.297 123.297 124.343 -1.046 RESID 27 (I): HA 4.681 4.681 4.337 0.344 RESID 27 (I): C 173.872 173.872 174.192 -0.320 RESID 27 (I): CA 61.090 61.090 60.520 0.570 RESID 27 (I): CB 40.685 40.685 38.599 2.086 RESID 27 (I): H 8.662 8.662 8.493 0.169 RESID 28 (Q): N 125.810 125.810 126.830 -1.020 RESID 28 (Q): HA 4.752 4.752 4.699 0.053 RESID 28 (Q): C 174.329 174.329 174.184 0.145 RESID 28 (Q): CA 54.069 54.069 54.076 -0.007 RESID 28 (Q): CB 32.942 32.942 32.767 0.175 RESID 28 (Q): H 9.282 9.282 8.439 0.843 RESID 29 (D): N 125.001 125.001 122.030 2.971 RESID 29 (D): HA 4.886 4.886 4.778 0.108 RESID 29 (D): C 175.522 175.522 174.861 0.661 RESID 29 (D): CA 55.456 55.456 52.697 2.759 RESID 29 (D): CB 41.323 41.323 42.557 -1.234 RESID 29 (D): H 8.666 8.666 8.382 0.284 RESID 30 (V): N 116.978 116.978 112.295 4.683 RESID 30 (V): HA 4.644 4.644 4.596 0.048 RESID 30 (V): C 175.448 175.448 175.472 -0.024 RESID 30 (V): CA 59.178 59.178 59.481 -0.303 RESID 30 (V): CB 35.124 35.124 35.066 0.058 RESID 30 (V): H 7.784 7.784 7.761 0.023 RESID 31 (Q): N 121.763 121.763 119.797 1.966 RESID 31 (Q): HA 4.033 4.033 4.427 -0.394 RESID 31 (Q): C 176.620 176.620 175.046 1.574 RESID 31 (Q): CA 58.183 58.183 56.981 1.202 RESID 31 (Q): CB 28.042 28.042 28.557 -0.515 RESID 31 (Q): H 8.515 8.515 8.694 -0.179 RESID 32 (D): N 121.199 121.199 117.816 3.383 RESID 32 (D): HA 4.975 4.975 4.832 0.143 RESID 32 (D): C 176.998 176.998 175.481 1.517 RESID 32 (D): CA 55.528 55.528 53.925 1.603 RESID 32 (D): CB 40.659 40.659 41.442 -0.783 RESID 32 (D): H 9.134 9.134 8.076 1.058 RESID 33 (G): N 106.691 106.691 107.309 -0.618 RESID 33 (G): C 171.453 171.453 172.044 -0.591 RESID 33 (G): CA 47.365 47.365 45.519 1.846 RESID 33 (G): H 8.104 8.104 7.702 0.402 RESID 34 (L): N 119.801 119.801 121.241 -1.440 RESID 34 (L): HA 5.283 5.283 4.597 0.686 RESID 34 (L): C 174.568 174.568 173.680 0.888 RESID 34 (L): CA 53.568 53.568 55.281 -1.713 RESID 34 (L): CB 49.272 49.272 46.928 2.344 RESID 34 (L): H 8.491 8.491 7.878 0.613 RESID 35 (Q): N 121.349 121.349 122.028 -0.679 RESID 35 (Q): HA 5.217 5.217 5.347 -0.130 RESID 35 (Q): C 174.530 174.530 174.072 0.458 RESID 35 (Q): CA 54.764 54.764 54.311 0.453 RESID 35 (Q): CB 31.480 31.480 31.346 0.134 RESID 35 (Q): H 8.992 8.992 8.786 0.206 RESID 36 (L): N 126.882 126.882 126.687 0.195 RESID 36 (L): HA 5.358 5.358 4.873 0.485 RESID 36 (L): C 174.519 174.519 176.022 -1.503 RESID 36 (L): CA 54.931 54.931 53.481 1.450 RESID 36 (L): CB 45.251 45.251 44.730 0.521 RESID 36 (L): H 9.826 9.826 8.455 1.371 RESID 37 (D): N 122.748 122.748 121.132 1.616 RESID 37 (D): HA 5.449 5.449 5.016 0.433 RESID 37 (D): C 175.197 175.197 175.186 0.011 RESID 37 (D): CA 53.379 53.379 53.385 -0.006 RESID 37 (D): CB 42.062 42.062 41.525 0.537 RESID 37 (D): H 8.556 8.556 8.310 0.246 RESID 38 (V): N 124.835 124.835 122.821 2.014 RESID 38 (V): HA 4.141 4.141 3.971 0.170 RESID 38 (V): C 174.081 174.081 175.458 -1.377 RESID 38 (V): CA 60.442 60.442 61.982 -1.540 RESID 38 (V): CB 34.594 34.594 32.639 1.954 RESID 38 (V): H 9.495 9.495 8.354 1.141 RESID 39 (R): N 131.221 131.221 126.205 5.016 RESID 39 (R): HA 4.516 4.516 4.677 -0.161 RESID 39 (R): C 174.144 174.144 175.880 -1.736 RESID 39 (R): CA 53.504 53.504 53.537 -0.033 RESID 39 (R): CB 28.119 28.119 28.341 -0.222 RESID 39 (R): H 9.046 9.046 8.213 0.833 RESID 40 (L): N 129.501 129.501 121.637 7.864 RESID 40 (L): HA 4.026 4.026 3.957 0.069 RESID 40 (L): C 176.934 176.934 177.163 -0.229 RESID 40 (L): CA 57.863 57.863 57.358 0.505 RESID 40 (L): CB 43.748 43.748 42.278 1.470 RESID 40 (L): H 7.786 7.786 8.275 -0.489 RESID 41 (K): N 112.553 112.553 114.302 -1.749 RESID 41 (K): HA 4.694 4.694 4.455 0.239 RESID 41 (K): CA 54.179 54.179 55.179 -1.000 RESID 41 (K): CB 36.003 36.003 35.089 0.914 RESID 41 (K): H 8.313 8.313 7.237 1.076 RESID 42 (T): HA 3.860 3.860 4.122 -0.262 RESID 42 (T): C 174.883 174.883 174.734 0.149 RESID 42 (T): CA 66.494 66.494 65.368 1.126 RESID 42 (T): CB 68.508 68.508 68.744 -0.236 RESID 43 (D): N 114.795 114.795 118.207 -3.412 RESID 43 (D): HA 4.829 4.829 4.825 0.004 RESID 43 (D): C 176.791 176.791 174.672 2.119 RESID 43 (D): CA 52.921 52.921 53.636 -0.715 RESID 43 (D): CB 42.070 42.070 41.678 0.392 RESID 43 (D): H 7.759 7.759 8.150 -0.391 RESID 44 (T): N 115.323 115.323 116.028 -0.705 RESID 44 (T): HA 5.303 5.303 4.876 0.427 RESID 44 (T): C 171.480 171.480 173.080 -1.600 RESID 44 (T): CA 62.732 62.732 61.210 1.522 RESID 44 (T): CB 72.378 72.378 72.070 0.307 RESID 44 (T): H 7.551 7.551 8.088 -0.537 RESID 45 (L): N 130.323 130.323 126.806 3.517 RESID 45 (L): HA 4.954 4.954 5.095 -0.141 RESID 45 (L): C 174.048 174.048 173.944 0.104 RESID 45 (L): CA 53.357 53.357 53.184 0.173 RESID 45 (L): CB 45.735 45.735 45.940 -0.205 RESID 45 (L): H 9.590 9.590 8.559 1.031 RESID 46 (L): N 127.468 127.468 127.409 0.059 RESID 46 (L): HA 5.150 5.150 4.971 0.179 RESID 46 (L): C 173.309 173.309 175.088 -1.779 RESID 46 (L): CA 53.587 53.587 53.453 0.134 RESID 46 (L): CB 45.122 45.122 43.165 1.957 RESID 46 (L): H 9.673 9.673 9.184 0.489 RESID 47 (E): N 131.371 131.371 128.280 3.091 RESID 47 (E): HA 5.222 5.222 4.541 0.681 RESID 47 (E): C 173.970 173.970 174.668 -0.698 RESID 47 (E): CA 54.673 54.673 55.834 -1.161 RESID 47 (E): CB 31.910 31.910 30.486 1.424 RESID 47 (E): H 9.400 9.400 8.389 1.011 RESID 48 (L): N 129.742 129.742 127.425 2.317 RESID 48 (L): HA 4.987 4.987 4.439 0.548 RESID 48 (L): C 174.115 174.115 174.945 -0.830 RESID 48 (L): CA 54.673 54.673 54.154 0.519 RESID 48 (L): CB 45.638 45.638 44.421 1.217 RESID 48 (L): H 9.433 9.433 8.253 1.180 RESID 49 (H): N 126.356 126.356 123.795 2.561 RESID 49 (H): HA 5.420 5.420 5.439 -0.019 RESID 49 (H): C 174.293 174.293 174.600 -0.307 RESID 49 (H): CA 55.626 55.626 53.495 2.131 RESID 49 (H): CB 33.850 33.850 31.704 2.146 RESID 49 (H): H 9.575 9.575 8.487 1.088 RESID 50 (I): N 123.679 123.679 126.119 -2.440 RESID 50 (I): HA 5.246 5.246 4.549 0.697 RESID 50 (I): C 175.021 175.021 174.303 0.718 RESID 50 (I): CA 60.592 60.592 60.112 0.480 RESID 50 (I): CB 40.771 40.771 39.988 0.783 RESID 50 (I): H 8.991 8.991 8.514 0.477 RESID 51 (Y): N 126.281 126.281 126.076 0.205 RESID 51 (Y): HA 5.471 5.471 5.271 0.200 RESID 51 (Y): C 171.145 171.145 173.201 -2.056 RESID 51 (Y): CA 55.612 55.612 55.789 -0.177 RESID 51 (Y): CB 41.121 41.121 40.726 0.395 RESID 51 (Y): H 9.189 9.189 7.832 1.357 RESID 52 (Y): N 120.025 120.025 125.692 -5.667 RESID 52 (Y): HA 3.807 3.807 4.251 -0.444 RESID 52 (Y): C 173.874 173.874 173.971 -0.097 RESID 52 (Y): CA 56.962 56.962 57.331 -0.369 RESID 52 (Y): CB 39.544 39.544 39.512 0.032 RESID 52 (Y): H 7.985 7.985 8.616 -0.631 RESID 53 (D): N 127.411 127.411 122.190 5.221 RESID 53 (D): HA 4.693 4.693 4.687 0.006 RESID 53 (D): C 175.962 175.962 175.129 0.833 RESID 53 (D): CA 52.977 52.977 51.261 1.716 RESID 53 (D): CB 43.028 43.028 43.694 -0.666 RESID 53 (D): H 7.449 7.449 7.790 -0.341 RESID 54 (H): N 124.486 124.486 122.028 2.458 RESID 54 (H): HA 3.979 3.979 4.353 -0.374 RESID 54 (H): C 175.406 175.406 174.561 0.845 RESID 54 (H): CA 58.617 58.617 56.261 2.356 RESID 54 (H): CB 31.417 31.417 29.479 1.938 RESID 54 (H): H 8.512 8.512 8.606 -0.094 RESID 55 (V): N 120.625 120.625 119.863 0.762 RESID 55 (V): HA 3.536 3.536 3.782 -0.246 RESID 55 (V): C 177.379 177.379 177.056 0.323 RESID 55 (V): CA 65.174 65.174 64.397 0.777 RESID 55 (V): CB 31.274 31.274 32.087 -0.813 RESID 55 (V): H 8.397 8.397 7.705 0.692 RESID 56 (Y): N 115.771 115.771 115.256 0.515 RESID 56 (Y): HA 4.266 4.266 4.477 -0.211 RESID 56 (Y): C 174.645 174.645 175.660 -1.015 RESID 56 (Y): CA 58.726 58.726 58.213 0.513 RESID 56 (Y): CB 39.566 39.566 38.919 0.647 RESID 56 (Y): H 7.641 7.641 8.010 -0.369 RESID 57 (H): N 116.177 116.177 115.593 0.584 RESID 57 (H): HA 3.747 3.747 4.191 -0.444 RESID 57 (H): C 172.860 172.860 173.641 -0.781 RESID 57 (H): CA 56.648 56.648 57.086 -0.438 RESID 57 (H): CB 25.302 25.302 27.337 -2.034 RESID 57 (H): H 7.764 7.764 7.562 0.202 RESID 58 (V): N 104.729 104.729 112.052 -7.323 RESID 58 (V): HA 4.700 4.700 4.419 0.281 RESID 58 (V): CA 56.332 56.332 58.401 -2.069 RESID 58 (V): CB 34.213 34.213 33.831 0.382 RESID 58 (V): H 6.310 6.310 7.041 -0.731 RESID 59 (P): HA 4.345 4.345 4.236 0.109 RESID 59 (P): C 174.254 174.254 175.252 -0.998 RESID 59 (P): CA 61.590 61.590 61.708 -0.118 RESID 59 (P): CB 29.776 29.776 31.173 -1.397 RESID 60 (S): N 116.530 116.530 114.841 1.689 RESID 60 (S): HA 4.899 4.899 4.654 0.245 RESID 60 (S): CA 57.691 57.691 56.449 1.242 RESID 60 (S): CB 66.483 66.483 66.466 0.017 RESID 60 (S): H 8.854 8.854 7.942 0.912 RESID 61 (I): HA 5.704 5.704 4.213 1.491 RESID 61 (I): C 176.160 176.160 173.854 2.306 RESID 61 (I): CA 59.918 59.918 61.044 -1.126 RESID 61 (I): CB 42.789 42.789 41.630 1.159 RESID 62 (K): N 123.794 123.794 128.658 -4.864 RESID 62 (K): HA 5.694 5.694 5.251 0.443 RESID 62 (K): C 174.598 174.598 174.463 0.135 RESID 62 (K): CA 54.508 54.508 54.632 -0.124 RESID 62 (K): CB 35.703 35.703 35.715 -0.012 RESID 62 (K): H 9.011 9.011 8.151 0.860 RESID 63 (F): N 116.267 116.267 122.207 -5.940 RESID 63 (F): HA 6.313 6.313 5.429 0.884 RESID 63 (F): C 173.139 173.139 173.741 -0.602 RESID 63 (F): CA 56.593 56.593 55.565 1.028 RESID 63 (F): CB 42.941 42.941 42.855 0.086 RESID 63 (F): H 9.776 9.776 8.140 1.636 RESID 64 (R): N 116.428 116.428 120.773 -4.345 RESID 64 (R): HA 4.781 4.781 4.908 -0.127 RESID 64 (R): C 173.867 173.867 174.948 -1.081 RESID 64 (R): CA 55.757 55.757 54.486 1.272 RESID 64 (R): CB 35.068 35.068 32.494 2.574 RESID 64 (R): H 9.257 9.257 8.386 0.871 RESID 65 (L): N 121.826 121.826 124.650 -2.824 RESID 65 (L): HA 5.449 5.449 4.339 1.110 RESID 65 (L): C 174.002 174.002 176.877 -2.875 RESID 65 (L): CA 53.826 53.826 55.747 -1.921 RESID 65 (L): CB 46.672 46.672 42.667 4.005 RESID 65 (L): H 9.041 9.041 8.788 0.253 RESID 66 (W): N 120.671 120.671 122.602 -1.931 RESID 66 (W): HA 5.323 5.323 5.141 0.182 RESID 66 (W): C 175.763 175.763 175.272 0.491 RESID 66 (W): CA 55.082 55.082 56.631 -1.549 RESID 66 (W): CB 33.171 33.171 33.855 -0.684 RESID 66 (W): H 9.366 9.366 8.629 0.737 RESID 67 (S): N 117.273 117.273 117.172 0.101 RESID 67 (S): HA 5.297 5.297 5.021 0.276 RESID 67 (S): C 174.327 174.327 174.384 -0.057 RESID 67 (S): CA 56.883 56.883 56.749 0.134 RESID 67 (S): CB 65.230 65.230 63.551 1.679 RESID 67 (S): H 9.750 9.750 9.353 0.397 RESID 68 (L): N 126.002 126.002 130.314 -4.312 RESID 68 (L): HA 4.758 4.758 4.525 0.233 RESID 68 (L): C 176.022 176.022 176.425 -0.403 RESID 68 (L): CA 54.379 54.379 55.770 -1.391 RESID 68 (L): CB 43.371 43.371 42.463 0.908 RESID 68 (L): H 8.119 8.119 8.159 -0.040 RESID 69 (D): N 124.828 124.828 125.038 -0.210 RESID 69 (D): HA 4.781 4.781 4.968 -0.187 RESID 69 (D): C 176.396 176.396 175.778 0.618 RESID 69 (D): CA 54.383 54.383 53.555 0.828 RESID 69 (D): CB 41.992 41.992 42.821 -0.828 RESID 69 (D): H 8.572 8.572 8.114 0.458 RESID 70 (T): N 114.913 114.913 114.016 0.897 RESID 70 (T): HA 4.531 4.531 4.551 -0.020 RESID 70 (T): C 174.451 174.451 175.249 -0.798 RESID 70 (T): CA 61.742 61.742 60.889 0.853 RESID 70 (T): CB 69.950 69.950 69.073 0.877 RESID 70 (T): H 8.403 8.403 8.420 -0.017 RESID 71 (E): N 123.605 123.605 121.976 1.629 RESID 71 (E): HA 4.241 4.241 4.061 0.180 RESID 71 (E): C 176.451 176.451 177.239 -0.788 RESID 71 (E): CA 57.207 57.207 58.866 -1.659 RESID 71 (E): CB 30.410 30.410 29.524 0.886 RESID 71 (E): H 8.542 8.542 8.628 -0.086 RESID 72 (E): N 119.641 119.641 117.143 2.498 RESID 72 (E): HA 4.111 4.111 4.415 -0.304 RESID 72 (E): C 175.577 175.577 175.785 -0.208 RESID 72 (E): CA 57.097 57.097 55.998 1.099 RESID 72 (E): CB 29.343 29.343 30.405 -1.062 RESID 72 (E): H 8.503 8.503 8.096 0.407 RESID 73 (D): N 117.882 117.882 118.241 -0.359 RESID 73 (D): HA 4.571 4.571 4.438 0.133 RESID 73 (D): C 176.077 176.077 175.379 0.698 RESID 73 (D): CA 54.494 54.494 54.795 -0.301 RESID 73 (D): CB 40.938 40.938 39.593 1.345 RESID 73 (D): H 8.228 8.228 8.152 0.076 RESID 74 (I): N 120.809 120.809 115.528 5.281 RESID 74 (I): HA 4.209 4.209 4.352 -0.143 RESID 74 (I): C 175.939 175.939 176.070 -0.131 RESID 74 (I): CA 61.326 61.326 61.163 0.163 RESID 74 (I): CB 38.669 38.669 37.989 0.680 RESID 74 (I): H 8.089 8.089 8.087 0.002 RESID 75 (S): N 119.402 119.402 116.322 3.080 RESID 75 (S): HA 4.652 4.652 4.282 0.370 RESID 75 (S): C 174.313 174.313 174.342 -0.029 RESID 75 (S): CA 58.778 58.778 58.443 0.335 RESID 75 (S): CB 63.860 63.860 62.669 1.191 RESID 75 (S): H 8.449 8.449 8.134 0.315 RESID 76 (S): N 118.644 118.644 115.506 3.138 RESID 76 (S): HA 4.588 4.588 4.536 0.052 RESID 76 (S): C 173.094 173.094 173.601 -0.507 RESID 76 (S): CA 57.772 57.772 58.273 -0.501 RESID 76 (S): CB 64.461 64.461 64.347 0.115 RESID 76 (S): H 8.280 8.280 7.873 0.407 RESID 77 (L): N 123.896 123.896 114.730 9.166 RESID 77 (L): HA 4.998 4.998 5.063 -0.065 RESID 77 (L): C 177.081 177.081 175.317 1.764 RESID 77 (L): CA 55.008 55.008 54.463 0.545 RESID 77 (L): CB 44.021 44.021 45.375 -1.354 RESID 77 (L): H 7.981 7.981 8.161 -0.180 RESID 78 (R): N 123.195 123.195 120.971 2.224 RESID 78 (R): HA 4.959 4.959 4.780 0.179 RESID 78 (R): C 174.994 174.994 174.717 0.277 RESID 78 (R): CA 54.664 54.664 54.990 -0.326 RESID 78 (R): CB 33.280 33.280 32.660 0.619 RESID 78 (R): H 9.013 9.013 8.068 0.945 RESID 79 (L): N 128.388 128.388 127.059 1.329 RESID 79 (L): HA 3.778 3.778 3.871 -0.093 RESID 79 (L): C 177.216 177.216 175.837 1.379 RESID 79 (L): CA 56.049 56.049 56.026 0.023 RESID 79 (L): CB 42.285 42.285 41.911 0.374 RESID 79 (L): H 8.807 8.807 8.750 0.057 RESID 80 (L): N 127.521 127.521 128.377 -0.856 RESID 80 (L): HA 4.563 4.563 4.642 -0.079 RESID 80 (L): C 176.354 176.354 176.338 0.016 RESID 80 (L): CA 54.161 54.161 54.154 0.007 RESID 80 (L): CB 43.410 43.410 43.863 -0.453 RESID 80 (L): H 8.478 8.478 8.248 0.230 RESID 81 (T): N 121.108 121.108 116.458 4.650 RESID 81 (T): HA 4.391 4.391 5.027 -0.636 RESID 81 (T): C 173.678 173.678 173.564 0.114 RESID 81 (T): CA 61.112 61.112 61.845 -0.733 RESID 81 (T): CB 68.941 68.941 69.357 -0.416 RESID 81 (T): H 8.735 8.735 8.082 0.653 RESID 82 (L): N 125.276 125.276 124.316 0.960 RESID 82 (L): HA 4.771 4.771 5.054 -0.283 RESID 82 (L): C 177.192 177.192 175.686 1.506 RESID 82 (L): CA 53.414 53.414 53.459 -0.045 RESID 82 (L): CB 44.525 44.525 44.320 0.205 RESID 82 (L): H 7.985 7.985 8.330 -0.345 RESID 83 (S): N 118.590 118.590 115.891 2.699 RESID 83 (S): HA 4.591 4.591 4.356 0.235 RESID 83 (S): C 174.317 174.317 175.082 -0.765 RESID 83 (S): CA 57.202 57.202 59.093 -1.891 RESID 83 (S): CB 65.345 65.345 63.839 1.506 RESID 83 (S): H 9.214 9.214 8.525 0.689 RESID 84 (D): N 121.149 121.149 120.865 0.284 RESID 84 (D): HA 4.343 4.343 4.574 -0.231 RESID 84 (D): C 178.027 178.027 178.155 -0.128 RESID 84 (D): CA 58.791 58.791 57.341 1.450 RESID 84 (D): CB 41.986 41.986 40.441 1.545 RESID 84 (D): H 9.014 9.014 8.768 0.246 RESID 85 (S): N 111.874 111.874 115.335 -3.461 RESID 85 (S): HA 4.110 4.110 4.330 -0.220 RESID 85 (S): C 177.696 177.696 176.285 1.411 RESID 85 (S): CA 61.560 61.560 61.303 0.257 RESID 85 (S): CB 62.355 62.355 62.965 -0.610 RESID 85 (S): H 8.467 8.467 8.366 0.101 RESID 86 (E): N 122.948 122.948 119.156 3.792 RESID 86 (E): HA 4.077 4.077 4.201 -0.124 RESID 86 (E): C 180.335 180.335 178.029 2.306 RESID 86 (E): CA 59.036 59.036 58.567 0.469 RESID 86 (E): CB 30.819 30.819 29.519 1.300 RESID 86 (E): H 7.660 7.660 8.479 -0.819 RESID 87 (L): N 122.341 122.341 120.588 1.753 RESID 87 (L): HA 3.883 3.883 4.269 -0.386 RESID 87 (L): C 178.818 178.818 178.177 0.641 RESID 87 (L): CA 58.074 58.074 56.851 1.223 RESID 87 (L): CB 42.371 42.371 42.357 0.014 RESID 87 (L): H 8.878 8.878 7.548 1.330 RESID 88 (R): N 115.874 115.874 119.420 -3.546 RESID 88 (R): HA 4.126 4.126 3.917 0.209 RESID 88 (R): C 176.552 176.552 177.496 -0.944 RESID 88 (R): CA 58.720 58.720 58.579 0.141 RESID 88 (R): CB 29.785 29.785 29.577 0.208 RESID 88 (R): H 7.956 7.956 8.296 -0.340 RESID 89 (S): N 112.295 112.295 113.389 -1.094 RESID 89 (S): HA 4.565 4.565 4.286 0.279 RESID 89 (S): C 174.817 174.817 175.502 -0.685 RESID 89 (S): CA 60.043 60.043 60.700 -0.657 RESID 89 (S): CB 63.858 63.858 63.115 0.743 RESID 89 (S): H 7.481 7.481 7.622 -0.141 RESID 90 (I): N 116.577 116.577 113.510 3.067 RESID 90 (I): HA 4.438 4.438 4.289 0.149 RESID 90 (I): C 174.636 174.636 175.516 -0.880 RESID 90 (I): CA 62.262 62.262 61.615 0.646 RESID 90 (I): CB 40.609 40.609 38.734 1.875 RESID 90 (I): H 7.372 7.372 7.877 -0.505 RESID 91 (L): N 119.723 119.723 119.539 0.184 RESID 91 (L): HA 4.641 4.641 4.357 0.284 RESID 91 (L): C 175.178 175.178 176.397 -1.219 RESID 91 (L): CA 52.813 52.813 54.221 -1.408 RESID 91 (L): CB 43.673 43.673 43.039 0.633 RESID 91 (L): H 7.900 7.900 7.561 0.339 RESID 92 (N): N 119.687 119.687 118.003 1.684 RESID 92 (N): HA 4.983 4.983 4.901 0.082 RESID 92 (N): C 174.978 174.978 174.414 0.564 RESID 92 (N): CA 51.371 51.371 52.414 -1.043 RESID 92 (N): CB 37.731 37.731 39.586 -1.855 RESID 92 (N): H 8.916 8.916 8.519 0.397 RESID 93 (L): N 121.052 121.052 124.501 -3.449 RESID 93 (L): HA 3.946 3.946 4.460 -0.514 RESID 93 (L): C 177.367 177.367 178.612 -1.245 RESID 93 (L): CA 57.051 57.051 57.190 -0.139 RESID 93 (L): CB 42.772 42.772 41.565 1.207 RESID 93 (L): H 8.172 8.172 8.672 -0.500 RESID 94 (G): N 105.340 105.340 107.161 -1.821 RESID 94 (G): C 176.133 176.133 175.717 0.416 RESID 94 (G): CA 47.349 47.349 47.190 0.159 RESID 94 (G): H 8.281 8.281 8.445 -0.164 RESID 95 (T): N 117.040 117.040 118.378 -1.338 RESID 95 (T): HA 4.242 4.242 4.460 -0.218 RESID 95 (T): C 175.349 175.349 175.565 -0.216 RESID 95 (T): CA 61.859 61.859 61.805 0.054 RESID 95 (T): CB 68.399 68.399 69.623 -1.224 RESID 95 (T): H 8.419 8.419 8.094 0.325 RESID 96 (F): N 122.590 122.590 121.751 0.839 RESID 96 (F): HA 4.722 4.722 4.503 0.219 RESID 96 (F): C 174.704 174.704 175.424 -0.720 RESID 96 (F): CA 58.599 58.599 59.301 -0.702 RESID 96 (F): CB 39.149 39.149 40.094 -0.945 RESID 96 (F): H 8.517 8.517 8.565 -0.048 RESID 97 (S): N 114.201 114.201 113.385 0.816 RESID 97 (S): HA 4.859 4.859 4.885 -0.026 RESID 97 (S): C 173.002 173.002 172.627 0.375 RESID 97 (S): CA 57.346 57.346 58.032 -0.686 RESID 97 (S): CB 65.739 65.739 66.096 -0.357 RESID 97 (S): H 9.129 9.129 8.618 0.511 RESID 98 (V): N 120.191 120.191 119.122 1.069 RESID 98 (V): HA 5.519 5.519 4.454 1.065 RESID 98 (V): C 175.574 175.574 174.266 1.308 RESID 98 (V): CA 59.390 59.390 60.731 -1.341 RESID 98 (V): CB 35.426 35.426 35.468 -0.042 RESID 98 (V): H 8.655 8.655 8.483 0.172 RESID 99 (T): N 120.623 120.623 120.525 0.098 RESID 99 (T): HA 4.729 4.729 4.749 -0.020 RESID 99 (T): C 172.605 172.605 172.691 -0.086 RESID 99 (T): CA 61.114 61.114 61.214 -0.100 RESID 99 (T): CB 71.850 71.850 71.399 0.451 RESID 99 (T): H 8.997 8.997 8.826 0.171 RESID 100 (L): N 127.613 127.613 129.026 -1.413 RESID 100 (L): HA 4.949 4.949 4.486 0.463 RESID 100 (L): C 176.666 176.666 175.536 1.130 RESID 100 (L): CA 54.689 54.689 54.068 0.621 RESID 100 (L): CB 43.166 43.166 43.345 -0.179 RESID 100 (L): H 8.766 8.766 8.700 0.066 RESID 101 (S): N 119.771 119.771 121.885 -2.114 RESID 101 (S): HA 4.749 4.749 4.909 -0.160 RESID 101 (S): C 173.477 173.477 172.875 0.602 RESID 101 (S): CA 57.514 57.514 56.718 0.796 RESID 101 (S): CB 65.024 65.024 65.465 -0.441 RESID 101 (S): H 8.926 8.926 9.050 -0.124 RESID 102 (T): N 117.853 117.853 120.349 -2.496 RESID 102 (T): HA 4.618 4.618 4.346 0.272 RESID 102 (T): C 174.020 174.020 173.132 0.888 RESID 102 (T): CA 61.991 61.991 61.402 0.589 RESID 102 (T): CB 69.972 69.972 71.702 -1.730 RESID 102 (T): H 8.409 8.409 8.535 -0.126 RESID 103 (D): N 125.295 125.295 124.559 0.736 RESID 103 (D): HA 4.708 4.708 4.784 -0.076 RESID 103 (D): C 176.908 176.908 177.820 -0.912 RESID 103 (D): CA 53.559 53.559 53.668 -0.109 RESID 103 (D): CB 42.245 42.245 42.674 -0.429 RESID 103 (D): H 8.598 8.598 8.049 0.549 RESID 104 (M): N 122.470 122.470 124.413 -1.943 RESID 104 (M): HA 4.270 4.270 4.284 -0.014 RESID 104 (M): C 177.354 177.354 176.896 0.458 RESID 104 (M): CA 57.300 57.300 57.668 -0.368 RESID 104 (M): CB 32.108 32.108 32.802 -0.694 RESID 104 (M): H 8.719 8.719 8.755 -0.036 RESID 105 (E): N 118.752 118.752 117.319 1.433 RESID 105 (E): HA 4.236 4.236 4.229 0.007 RESID 105 (E): C 177.172 177.172 176.339 0.833 RESID 105 (E): CA 57.729 57.729 56.475 1.254 RESID 105 (E): CB 29.776 29.776 30.075 -0.299 RESID 105 (E): H 8.306 8.306 7.863 0.443 RESID 106 (M): N 116.736 116.736 115.960 0.776 RESID 106 (M): HA 4.329 4.329 4.153 0.176 RESID 106 (M): C 176.319 176.319 175.902 0.417 RESID 106 (M): CA 55.514 55.514 56.520 -1.006 RESID 106 (M): CB 31.566 31.566 31.647 -0.081 RESID 106 (M): H 8.206 8.206 7.917 0.289 RESID 107 (K): N 117.661 117.661 118.729 -1.068 RESID 107 (K): HA 4.086 4.086 4.259 -0.173 RESID 107 (K): C 176.049 176.049 175.749 0.300 RESID 107 (K): CA 57.100 57.100 57.352 -0.252 RESID 107 (K): CB 30.890 30.890 32.988 -2.098 RESID 107 (K): H 8.382 8.382 8.072 0.310 RESID 108 (S): N 113.019 113.019 113.038 -0.019 RESID 108 (S): HA 4.566 4.566 4.681 -0.115 RESID 108 (S): C 172.969 172.969 172.479 0.490 RESID 108 (S): CA 56.997 56.997 56.659 0.338 RESID 108 (S): CB 65.035 65.035 65.463 -0.428 RESID 108 (S): H 7.892 7.892 7.390 0.502 RESID 109 (V): N 121.915 121.915 119.305 2.610 RESID 109 (V): HA 4.402 4.402 3.867 0.535 RESID 109 (V): C 174.706 174.706 173.935 0.771 RESID 109 (V): CA 61.974 61.974 60.767 1.207 RESID 109 (V): CB 33.080 33.080 35.512 -2.432 RESID 109 (V): H 7.878 7.878 8.097 -0.219 RESID 110 (Y): N 122.247 122.247 116.330 5.917 RESID 110 (Y): HA 4.336 4.336 4.998 -0.662 RESID 110 (Y): C 173.915 173.915 172.707 1.208 RESID 110 (Y): CA 57.263 57.263 54.492 2.771 RESID 110 (Y): CB 43.222 43.222 39.482 3.740 RESID 110 (Y): H 8.317 8.317 8.432 -0.115 RESID 111 (Y): N 117.096 117.096 117.164 -0.068 RESID 111 (Y): HA 4.869 4.869 4.716 0.153 RESID 111 (Y): C 175.418 175.418 174.628 0.790 RESID 111 (Y): CA 57.183 57.183 56.569 0.613 RESID 111 (Y): CB 38.681 38.681 39.401 -0.720 RESID 111 (Y): H 8.690 8.690 8.719 -0.029 RESID 112 (Y): N 120.208 120.208 123.998 -3.790 RESID 112 (Y): HA 4.939 4.939 5.063 -0.124 RESID 112 (Y): C 176.674 176.674 176.098 0.576 RESID 112 (Y): CA 57.567 57.567 57.406 0.161 RESID 112 (Y): CB 39.924 39.924 38.429 1.495 RESID 112 (Y): H 9.374 9.374 9.457 -0.083 RESID 113 (I): N 121.490 121.490 125.257 -3.767 RESID 113 (I): HA 4.821 4.821 4.075 0.746 RESID 113 (I): C 176.329 176.329 175.843 0.486 RESID 113 (I): CA 60.039 60.039 61.940 -1.901 RESID 113 (I): CB 36.965 36.965 38.614 -1.649 RESID 113 (I): H 8.076 8.076 8.161 -0.085 RESID 114 (N): N 129.212 129.212 125.794 3.418 RESID 114 (N): HA 4.701 4.701 4.583 0.118 RESID 114 (N): C 175.914 175.914 174.628 1.286 RESID 114 (N): CA 55.022 55.022 54.459 0.563 RESID 114 (N): CB 38.549 38.549 38.684 -0.135 RESID 114 (N): H 8.959 8.959 8.223 0.736 RESID 115 (N): N 121.613 121.613 121.598 0.015 RESID 115 (N): HA 4.869 4.869 4.996 -0.127 RESID 115 (N): C 178.040 178.040 175.213 2.827 RESID 115 (N): CA 52.780 52.780 52.856 -0.076 RESID 115 (N): CB 39.096 39.096 38.699 0.397 RESID 115 (N): H 8.464 8.464 8.542 -0.078 RESID 116 (C): N 120.777 120.777 117.064 3.713 RESID 116 (C): HA 3.744 3.744 3.868 -0.124 RESID 116 (C): C 174.635 174.635 174.557 0.078 RESID 116 (C): CA 60.087 60.087 59.414 0.673 RESID 116 (C): CB 27.456 27.456 27.759 -0.304 RESID 116 (C): H 8.256 8.256 7.968 0.288 RESID 117 (D): N 119.926 119.926 122.053 -2.127 RESID 117 (D): HA 4.899 4.899 4.892 0.007 RESID 117 (D): C 176.225 176.225 176.280 -0.055 RESID 117 (D): CA 53.410 53.410 54.353 -0.943 RESID 117 (D): CB 40.174 40.174 39.239 0.935 RESID 117 (D): H 8.420 8.420 8.385 0.035 RESID 118 (T): N 116.185 116.185 115.880 0.305 RESID 118 (T): HA 4.315 4.315 4.214 0.101 RESID 118 (T): C 175.349 175.349 175.661 -0.312 RESID 118 (T): CA 66.029 66.029 67.154 -1.125 RESID 118 (T): CB 69.654 69.654 69.540 0.114 RESID 118 (T): H 7.712 7.712 7.685 0.027 RESID 119 (D): N 120.938 120.938 120.589 0.349 RESID 119 (D): HA 4.533 4.533 4.811 -0.278 RESID 119 (D): C 177.991 177.991 177.100 0.891 RESID 119 (D): CA 56.906 56.906 57.015 -0.109 RESID 119 (D): CB 40.937 40.937 40.094 0.843 RESID 119 (D): H 8.730 8.730 8.674 0.056 RESID 120 (A): N 122.818 122.818 119.282 3.536 RESID 120 (A): HA 4.178 4.178 4.248 -0.070 RESID 120 (A): C 178.787 178.787 178.543 0.244 RESID 120 (A): CA 53.891 53.891 53.954 -0.063 RESID 120 (A): CB 18.471 18.471 18.824 -0.353 RESID 120 (A): H 8.033 8.033 8.431 -0.398 RESID 121 (N): N 116.085 116.085 117.085 -1.000 RESID 121 (N): HA 4.634 4.634 4.718 -0.084 RESID 121 (N): C 176.235 176.235 177.139 -0.904 RESID 121 (N): CA 54.496 54.496 54.385 0.111 RESID 121 (N): CB 38.889 38.889 39.139 -0.250 RESID 121 (N): H 8.128 8.128 8.055 0.073 RESID 122 (V): N 117.803 117.803 118.694 -0.891 RESID 122 (V): HA 3.962 3.962 3.804 0.158 RESID 122 (V): C 176.973 176.973 176.287 0.686 RESID 122 (V): CA 63.916 63.916 64.650 -0.734 RESID 122 (V): CB 32.895 32.895 32.340 0.555 RESID 122 (V): H 8.262 8.262 8.367 -0.105 RESID 123 (G): N 110.472 110.472 104.620 5.852 RESID 123 (G): C 174.107 174.107 173.045 1.062 RESID 123 (G): CA 45.401 45.401 44.543 0.858 RESID 123 (G): H 8.172 8.172 7.406 0.766 RESID 124 (S): N 113.065 113.065 113.659 -0.594 RESID 124 (S): HA 4.529 4.529 4.865 -0.336 RESID 124 (S): C 174.664 174.664 174.136 0.528 RESID 124 (S): CA 58.981 58.981 57.966 1.015 RESID 124 (S): CB 64.492 64.492 64.734 -0.242 RESID 124 (S): H 8.139 8.139 8.559 -0.420 RESID 125 (D): N 121.312 121.312 124.470 -3.158 RESID 125 (D): HA 4.707 4.707 4.639 0.068 RESID 125 (D): C 177.029 177.029 176.739 0.290 RESID 125 (D): CA 54.232 54.232 55.483 -1.251 RESID 125 (D): CB 40.878 40.878 40.832 0.046 RESID 125 (D): H 8.146 8.146 8.131 0.015 RESID 126 (V): N 123.444 123.444 123.382 0.062 RESID 126 (V): HA 3.826 3.826 4.139 -0.313 RESID 126 (V): C 177.304 177.304 177.247 0.057 RESID 126 (V): CA 65.899 65.899 63.892 2.007 RESID 126 (V): CB 32.222 32.222 32.158 0.064 RESID 126 (V): H 8.474 8.474 8.178 0.296 RESID 127 (E): N 120.874 120.874 120.751 0.123 RESID 127 (E): HA 3.933 3.933 4.217 -0.284 RESID 127 (E): CA 58.660 58.660 59.228 -0.568 RESID 127 (E): CB 29.080 29.080 29.334 -0.254 RESID 127 (E): H 8.504 8.504 8.741 -0.237 RESID 128 (H): HA 4.749 4.749 4.954 -0.205 RESID 128 (H): C 174.898 174.898 174.678 0.220 RESID 128 (H): CA 56.448 56.448 54.138 2.310 RESID 128 (H): CB 29.045 29.045 30.023 -0.978 RESID 129 (Y): N 122.615 122.615 122.985 -0.370 RESID 129 (Y): HA 4.000 4.000 4.343 -0.343 RESID 129 (Y): C 178.544 178.544 176.399 2.145 RESID 129 (Y): CA 62.108 62.108 61.922 0.186 RESID 129 (Y): CB 39.542 39.542 38.790 0.752 RESID 129 (Y): H 8.118 8.118 7.668 0.450 RESID 130 (L): N 116.037 116.037 117.687 -1.650 RESID 130 (L): HA 4.349 4.349 4.400 -0.051 RESID 130 (L): C 179.368 179.368 179.361 0.007 RESID 130 (L): CA 58.816 58.816 57.963 0.853 RESID 130 (L): CB 41.369 41.369 40.909 0.460 RESID 130 (L): H 9.092 9.092 8.675 0.417 RESID 131 (T): N 113.629 113.629 108.901 4.728 RESID 131 (T): HA 4.007 4.007 4.254 -0.247 RESID 131 (T): C 177.255 177.255 176.428 0.827 RESID 131 (T): CA 66.505 66.505 65.227 1.278 RESID 131 (T): CB 68.052 68.052 68.820 -0.768 RESID 131 (T): H 8.129 8.129 8.097 0.032 RESID 132 (R): N 124.720 124.720 121.143 3.577 RESID 132 (R): HA 4.116 4.116 4.247 -0.131 RESID 132 (R): C 178.921 178.921 177.113 1.808 RESID 132 (R): CA 60.037 60.037 58.503 1.534 RESID 132 (R): CB 30.274 30.274 30.517 -0.243 RESID 132 (R): H 8.187 8.187 8.347 -0.160 RESID 133 (W): N 120.307 120.307 120.322 -0.015 RESID 133 (W): HA 4.227 4.227 4.472 -0.245 RESID 133 (W): C 177.823 177.823 177.204 0.619 RESID 133 (W): CA 62.470 62.470 59.971 2.499 RESID 133 (W): CB 28.755 28.755 30.457 -1.702 RESID 133 (W): H 9.167 9.167 8.235 0.932 RESID 134 (I): N 117.595 117.595 120.719 -3.124 RESID 134 (I): HA 3.583 3.583 3.475 0.108 RESID 134 (I): C 176.333 176.333 177.344 -1.011 RESID 134 (I): CA 60.708 60.708 63.636 -2.928 RESID 134 (I): CB 37.133 37.133 38.011 -0.879 RESID 134 (I): H 9.000 9.000 7.868 1.132 RESID 135 (S): N 116.548 116.548 113.282 3.266 RESID 135 (S): HA 3.931 3.931 4.163 -0.232 RESID 135 (S): C 174.339 174.339 175.218 -0.879 RESID 135 (S): CA 62.535 62.535 60.266 2.269 RESID 135 (S): CB 62.820 62.820 62.691 0.129 RESID 135 (S): H 7.592 7.592 7.704 -0.112 RESID 136 (L): N 119.693 119.693 119.927 -0.234 RESID 136 (L): HA 4.197 4.197 4.433 -0.236 RESID 136 (L): C 178.376 178.376 177.320 1.056 RESID 136 (L): CA 57.116 57.116 56.847 0.269 RESID 136 (L): CB 42.988 42.988 42.755 0.233 RESID 136 (L): H 7.247 7.247 7.554 -0.307 RESID 137 (Y): N 116.295 116.295 117.243 -0.948 RESID 137 (Y): HA 3.644 3.644 4.047 -0.403 RESID 137 (Y): C 178.142 178.142 177.279 0.863 RESID 137 (Y): CA 61.396 61.396 58.287 3.109 RESID 137 (Y): CB 37.907 37.907 38.188 -0.281 RESID 137 (Y): H 8.057 8.057 7.832 0.225 RESID 138 (I): N 117.755 117.755 121.254 -3.499 RESID 138 (I): HA 3.818 3.818 2.165 1.653 RESID 138 (I): C 176.943 176.943 177.249 -0.306 RESID 138 (I): CA 61.684 61.684 63.210 -1.526 RESID 138 (I): CB 36.768 36.768 36.707 0.061 RESID 138 (I): H 8.371 8.371 7.630 0.741 RESID 139 (R): N 118.103 118.103 118.066 0.037 RESID 139 (R): HA 4.075 4.075 4.199 -0.124 RESID 139 (R): C 176.776 176.776 177.907 -1.131 RESID 139 (R): CA 57.529 57.529 58.855 -1.326 RESID 139 (R): CB 29.841 29.841 29.840 0.001 RESID 139 (R): H 6.762 6.762 7.837 -1.075 RESID 140 (I): N 117.603 117.603 118.050 -0.447 RESID 140 (I): HA 3.771 3.771 4.022 -0.251 RESID 140 (I): C 176.448 176.448 176.671 -0.223 RESID 140 (I): CA 63.370 63.370 64.080 -0.710 RESID 140 (I): CB 38.819 38.819 37.936 0.883 RESID 140 (I): H 7.056 7.056 8.300 -1.244 RESID 141 (F): N 114.969 114.969 116.309 -1.340 RESID 141 (F): HA 4.394 4.394 4.529 -0.135 RESID 141 (F): C 175.503 175.503 174.939 0.564 RESID 141 (F): CA 58.126 58.126 57.964 0.162 RESID 141 (F): CB 40.438 40.438 41.117 -0.679 RESID 141 (F): H 7.287 7.287 7.938 -0.651 RESID 142 (D): N 116.492 116.492 117.646 -1.154 RESID 142 (D): HA 4.745 4.745 4.844 -0.099 RESID 142 (D): C 175.131 175.131 175.903 -0.772 RESID 142 (D): CA 54.013 54.013 53.496 0.517 RESID 142 (D): CB 42.996 42.996 41.924 1.072 RESID 142 (D): H 7.697 7.697 8.012 -0.315 RESID 143 (L): N 126.435 126.435 122.539 3.896 RESID 143 (L): HA 4.186 4.186 4.221 -0.035 RESID 143 (L): C 177.297 177.297 177.010 0.287 RESID 143 (L): CA 56.940 56.940 55.991 0.949 RESID 143 (L): CB 42.609 42.609 41.787 0.822 RESID 143 (L): H 8.790 8.790 8.634 0.156 RESID 144 (N): N 114.711 114.711 114.911 -0.200 RESID 144 (N): HA 4.823 4.823 4.682 0.141 RESID 144 (N): C 174.879 174.879 174.462 0.417 RESID 144 (N): CA 53.151 53.151 53.160 -0.009 RESID 144 (N): CB 39.695 39.695 39.350 0.345 RESID 144 (N): H 8.569 8.569 7.976 0.593 RESID 145 (F): N 121.472 121.472 122.570 -1.098 RESID 145 (F): HA 4.509 4.509 4.336 0.173 RESID 145 (F): C 173.397 173.397 174.093 -0.696 RESID 145 (F): CA 57.895 57.895 58.461 -0.566 RESID 145 (F): CB 38.987 38.987 38.703 0.284 RESID 145 (F): H 7.214 7.214 7.861 -0.647 RESID 146 (V): N 128.813 128.813 125.575 3.238 RESID 146 (V): HA 4.072 4.072 4.327 -0.255 RESID 146 (V): CA 58.698 58.698 57.294 1.404 RESID 146 (V): CB 33.469 33.469 31.301 2.168 RESID 146 (V): H 7.666 7.666 7.709 -0.043 N HA C CA CB H RESID 2 (L): -0.658 0.314 0.452 -0.995 1.448 0.899 RESID 3 (T): 2.039 -0.280 -1.696 0.156 0.857 0.976 RESID 4 (L): 2.604 -0.384 ----- 1.254 -0.197 0.346 RESID 5 (P): ----- -0.023 2.058 1.377 0.015 ----- RESID 6 (E): 0.947 -0.238 1.179 0.953 0.033 -0.699 RESID 7 (Y): 2.706 -0.518 -0.027 1.998 -1.052 0.484 RESID 8 (N): 0.215 0.067 1.973 1.033 0.308 0.583 RESID 9 (E): 0.463 -0.006 0.819 -0.257 0.333 -0.353 RESID 10 (Q): -0.483 0.010 1.256 1.174 2.174 -0.080 RESID 11 (I): 2.340 0.096 ----- -2.472 -1.222 0.680 RESID 12 (P): ----- -0.258 2.450 2.276 0.108 ----- RESID 13 (N): -1.673 -0.122 1.175 1.650 -0.644 -0.154 RESID 14 (V): -0.408 -0.115 -0.374 -0.119 -0.302 -0.151 RESID 15 (R): 1.727 -0.383 0.555 1.305 0.608 1.025 RESID 16 (S): -1.960 -0.149 0.501 0.946 -0.424 0.051 RESID 17 (L): 1.264 -0.231 0.770 1.222 1.196 0.007 RESID 18 (L): -4.635 -0.070 -0.212 0.068 1.452 -0.293 RESID 19 (T): 0.596 -0.135 -0.437 0.918 1.259 0.244 RESID 20 (K): -1.060 -0.075 -0.885 0.290 -0.118 -0.949 RESID 21 (W): 0.032 0.088 1.166 -3.147 -0.295 -0.329 RESID 22 (A): 5.550 -0.201 0.022 2.265 -0.284 1.097 RESID 23 (K): -6.072 -0.036 -0.206 -0.818 1.320 -2.010 RESID 24 (V): 2.500 -0.166 0.202 0.818 0.968 -0.030 RESID 25 (E): -0.929 0.070 0.348 0.487 -0.460 0.189 RESID 26 (R): -2.455 -0.061 -0.672 1.415 1.033 -0.068 RESID 27 (I): -1.046 0.344 -0.320 0.570 2.086 0.169 RESID 28 (Q): -1.020 0.053 0.145 -0.007 0.175 0.843 RESID 29 (D): 2.971 0.108 0.661 2.759 -1.234 0.284 RESID 30 (V): 4.683 0.048 -0.024 -0.303 0.058 0.023 RESID 31 (Q): 1.966 -0.394 1.574 1.202 -0.515 -0.179 RESID 32 (D): 3.383 0.143 1.517 1.603 -0.783 1.058 RESID 33 (G): -0.618 ----- -0.591 1.846 ----- 0.402 RESID 34 (L): -1.440 0.686 0.888 -1.713 2.344 0.613 RESID 35 (Q): -0.679 -0.130 0.458 0.453 0.134 0.206 RESID 36 (L): 0.195 0.485 -1.503 1.450 0.521 1.371 RESID 37 (D): 1.616 0.433 0.011 -0.006 0.537 0.246 RESID 38 (V): 2.014 0.170 -1.377 -1.540 1.954 1.141 RESID 39 (R): 5.016 -0.161 -1.736 -0.033 -0.222 0.833 RESID 40 (L): 7.864 0.069 -0.229 0.505 1.470 -0.489 RESID 41 (K): -1.749 0.239 ----- -1.000 0.914 1.076 RESID 42 (T): ----- -0.262 0.149 1.126 -0.236 ----- RESID 43 (D): -3.412 0.004 2.119 -0.715 0.392 -0.391 RESID 44 (T): -0.705 0.427 -1.600 1.522 0.307 -0.537 RESID 45 (L): 3.517 -0.141 0.104 0.173 -0.205 1.031 RESID 46 (L): 0.059 0.179 -1.779 0.134 1.957 0.489 RESID 47 (E): 3.091 0.681 -0.698 -1.161 1.424 1.011 RESID 48 (L): 2.317 0.548 -0.830 0.519 1.217 1.180 RESID 49 (H): 2.561 -0.019 -0.307 2.131 2.146 1.088 RESID 50 (I): -2.440 0.697 0.718 0.480 0.783 0.477 RESID 51 (Y): 0.205 0.200 -2.056 -0.177 0.395 1.357 RESID 52 (Y): -5.667 -0.444 -0.097 -0.369 0.032 -0.631 RESID 53 (D): 5.221 0.006 0.833 1.716 -0.666 -0.341 RESID 54 (H): 2.458 -0.374 0.845 2.356 1.938 -0.094 RESID 55 (V): 0.762 -0.246 0.323 0.777 -0.813 0.692 RESID 56 (Y): 0.515 -0.211 -1.015 0.513 0.647 -0.369 RESID 57 (H): 0.584 -0.444 -0.781 -0.438 -2.034 0.202 RESID 58 (V): -7.323 0.281 ----- -2.069 0.382 -0.731 RESID 59 (P): ----- 0.109 -0.998 -0.118 -1.397 ----- RESID 60 (S): 1.689 0.245 ----- 1.242 0.017 0.912 RESID 61 (I): ----- 1.491 2.306 -1.126 1.159 ----- RESID 62 (K): -4.864 0.443 0.135 -0.124 -0.012 0.860 RESID 63 (F): -5.940 0.884 -0.602 1.028 0.086 1.636 RESID 64 (R): -4.345 -0.127 -1.081 1.272 2.574 0.871 RESID 65 (L): -2.824 1.110 -2.875 -1.921 4.005 0.253 RESID 66 (W): -1.931 0.182 0.491 -1.549 -0.684 0.737 RESID 67 (S): 0.101 0.276 -0.057 0.134 1.679 0.397 RESID 68 (L): -4.312 0.233 -0.403 -1.391 0.908 -0.040 RESID 69 (D): -0.210 -0.187 0.618 0.828 -0.828 0.458 RESID 70 (T): 0.897 -0.020 -0.798 0.853 0.877 -0.017 RESID 71 (E): 1.629 0.180 -0.788 -1.659 0.886 -0.086 RESID 72 (E): 2.498 -0.304 -0.208 1.099 -1.062 0.407 RESID 73 (D): -0.359 0.133 0.698 -0.301 1.345 0.076 RESID 74 (I): 5.281 -0.143 -0.131 0.163 0.680 0.002 RESID 75 (S): 3.080 0.370 -0.029 0.335 1.191 0.315 RESID 76 (S): 3.138 0.052 -0.507 -0.501 0.115 0.407 RESID 77 (L): 9.166 -0.065 1.764 0.545 -1.354 -0.180 RESID 78 (R): 2.224 0.179 0.277 -0.326 0.619 0.945 RESID 79 (L): 1.329 -0.093 1.379 0.023 0.374 0.057 RESID 80 (L): -0.856 -0.079 0.016 0.007 -0.453 0.230 RESID 81 (T): 4.650 -0.636 0.114 -0.733 -0.416 0.653 RESID 82 (L): 0.960 -0.283 1.506 -0.045 0.205 -0.345 RESID 83 (S): 2.699 0.235 -0.765 -1.891 1.506 0.689 RESID 84 (D): 0.284 -0.231 -0.128 1.450 1.545 0.246 RESID 85 (S): -3.461 -0.220 1.411 0.257 -0.610 0.101 RESID 86 (E): 3.792 -0.124 2.306 0.469 1.300 -0.819 RESID 87 (L): 1.753 -0.386 0.641 1.223 0.014 1.330 RESID 88 (R): -3.546 0.209 -0.944 0.141 0.208 -0.340 RESID 89 (S): -1.094 0.279 -0.685 -0.657 0.743 -0.141 RESID 90 (I): 3.067 0.149 -0.880 0.646 1.875 -0.505 RESID 91 (L): 0.184 0.284 -1.219 -1.408 0.633 0.339 RESID 92 (N): 1.684 0.082 0.564 -1.043 -1.855 0.397 RESID 93 (L): -3.449 -0.514 -1.245 -0.139 1.207 -0.500 RESID 94 (G): -1.821 ----- 0.416 0.159 ----- -0.164 RESID 95 (T): -1.338 -0.218 -0.216 0.054 -1.224 0.325 RESID 96 (F): 0.839 0.219 -0.720 -0.702 -0.945 -0.048 RESID 97 (S): 0.816 -0.026 0.375 -0.686 -0.357 0.511 RESID 98 (V): 1.069 1.065 1.308 -1.341 -0.042 0.172 RESID 99 (T): 0.098 -0.020 -0.086 -0.100 0.451 0.171 RESID 100 (L): -1.413 0.463 1.130 0.621 -0.179 0.066 RESID 101 (S): -2.114 -0.160 0.602 0.796 -0.441 -0.124 RESID 102 (T): -2.496 0.272 0.888 0.589 -1.730 -0.126 RESID 103 (D): 0.736 -0.076 -0.912 -0.109 -0.429 0.549 RESID 104 (M): -1.943 -0.014 0.458 -0.368 -0.694 -0.036 RESID 105 (E): 1.433 0.007 0.833 1.254 -0.299 0.443 RESID 106 (M): 0.776 0.176 0.417 -1.006 -0.081 0.289 RESID 107 (K): -1.068 -0.173 0.300 -0.252 -2.098 0.310 RESID 108 (S): -0.019 -0.115 0.490 0.338 -0.428 0.502 RESID 109 (V): 2.610 0.535 0.771 1.207 -2.432 -0.219 RESID 110 (Y): 5.917 -0.662 1.208 2.771 3.740 -0.115 RESID 111 (Y): -0.068 0.153 0.790 0.613 -0.720 -0.029 RESID 112 (Y): -3.790 -0.124 0.576 0.161 1.495 -0.083 RESID 113 (I): -3.767 0.746 0.486 -1.901 -1.649 -0.085 RESID 114 (N): 3.418 0.118 1.286 0.563 -0.135 0.736 RESID 115 (N): 0.015 -0.127 2.827 -0.076 0.397 -0.078 RESID 116 (C): 3.713 -0.124 0.078 0.673 -0.304 0.288 RESID 117 (D): -2.127 0.007 -0.055 -0.943 0.935 0.035 RESID 118 (T): 0.305 0.101 -0.312 -1.125 0.114 0.027 RESID 119 (D): 0.349 -0.278 0.891 -0.109 0.843 0.056 RESID 120 (A): 3.536 -0.070 0.244 -0.063 -0.353 -0.398 RESID 121 (N): -1.000 -0.084 -0.904 0.111 -0.250 0.073 RESID 122 (V): -0.891 0.158 0.686 -0.734 0.555 -0.105 RESID 123 (G): 5.852 ----- 1.062 0.858 ----- 0.766 RESID 124 (S): -0.594 -0.336 0.528 1.015 -0.242 -0.420 RESID 125 (D): -3.158 0.068 0.290 -1.251 0.046 0.015 RESID 126 (V): 0.062 -0.313 0.057 2.007 0.064 0.296 RESID 127 (E): 0.123 -0.284 ----- -0.568 -0.254 -0.237 RESID 128 (H): ----- -0.205 0.220 2.310 -0.978 ----- RESID 129 (Y): -0.370 -0.343 2.145 0.186 0.752 0.450 RESID 130 (L): -1.650 -0.051 0.007 0.853 0.460 0.417 RESID 131 (T): 4.728 -0.247 0.827 1.278 -0.768 0.032 RESID 132 (R): 3.577 -0.131 1.808 1.534 -0.243 -0.160 RESID 133 (W): -0.015 -0.245 0.619 2.499 -1.702 0.932 RESID 134 (I): -3.124 0.108 -1.011 -2.928 -0.879 1.132 RESID 135 (S): 3.266 -0.232 -0.879 2.269 0.129 -0.112 RESID 136 (L): -0.234 -0.236 1.056 0.269 0.233 -0.307 RESID 137 (Y): -0.948 -0.403 0.863 3.109 -0.281 0.225 RESID 138 (I): -3.499 1.653 -0.306 -1.526 0.061 0.741 RESID 139 (R): 0.037 -0.124 -1.131 -1.326 0.001 -1.075 RESID 140 (I): -0.447 -0.251 -0.223 -0.710 0.883 -1.244 RESID 141 (F): -1.340 -0.135 0.564 0.162 -0.679 -0.651 RESID 142 (D): -1.154 -0.099 -0.772 0.517 1.072 -0.315 RESID 143 (L): 3.896 -0.035 0.287 0.949 0.822 0.156 RESID 144 (N): -0.200 0.141 0.417 -0.009 0.345 0.593 RESID 145 (F): -1.098 0.173 -0.696 -0.566 0.284 -0.647 RESID 146 (V): 3.238 -0.255 ----- 1.404 2.168 -0.043 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 140 Average Difference: -0.352 +/- 2.800 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 149 Average Difference: -0.031 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 139 Average Difference: -0.181 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 146 Average Difference: -0.249 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 143 Average Difference: -0.248 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.601 ppm Count: 140 Average Difference: -0.186 +/- 0.573 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.518 0.943 RESID 1 (M): HA 4.581 4.581 4.655 -0.074 RESID 1 (M): C 175.184 175.184 176.040 -0.856 RESID 1 (M): CA 55.447 55.447 54.938 0.509 RESID 1 (M): CB 34.107 34.107 33.737 0.370 RESID 1 (M): H 8.431 8.431 8.374 0.057 RESID 2 (L): N 123.575 123.575 124.641 -1.066 RESID 2 (L): HA 4.470 4.470 4.218 0.252 RESID 2 (L): C 176.479 176.479 176.569 -0.090 RESID 2 (L): CA 54.544 54.544 55.636 -1.092 RESID 2 (L): CB 43.200 43.200 41.822 1.377 RESID 2 (L): H 8.678 8.678 7.703 0.975 RESID 3 (T): N 119.326 119.326 117.876 1.450 RESID 3 (T): HA 4.398 4.398 4.737 -0.339 RESID 3 (T): C 173.920 173.920 176.010 -2.090 RESID 3 (T): CA 61.025 61.025 60.746 0.279 RESID 3 (T): CB 71.090 71.090 70.174 0.916 RESID 3 (T): H 8.541 8.541 7.901 0.640 RESID 4 (L): N 122.107 122.107 120.708 1.399 RESID 4 (L): HA 3.288 3.288 3.877 -0.589 RESID 4 (L): CA 59.092 59.092 58.607 0.485 RESID 4 (L): CB 38.806 38.806 38.708 0.098 RESID 4 (L): H 8.777 8.777 8.599 0.178 RESID 5 (P): HA 4.346 4.346 4.403 -0.057 RESID 5 (P): C 179.812 179.812 177.683 2.129 RESID 5 (P): CA 66.260 66.260 65.007 1.253 RESID 5 (P): CB 31.059 31.059 31.128 -0.069 RESID 6 (E): N 117.744 117.744 116.940 0.804 RESID 6 (E): HA 4.026 4.026 4.293 -0.267 RESID 6 (E): C 178.359 178.359 177.135 1.224 RESID 6 (E): CA 59.103 59.103 58.041 1.062 RESID 6 (E): CB 30.270 30.270 30.244 0.027 RESID 6 (E): H 7.088 7.088 7.945 -0.857 RESID 7 (Y): N 120.825 120.825 118.566 2.259 RESID 7 (Y): HA 3.895 3.895 4.471 -0.576 RESID 7 (Y): C 176.641 176.641 177.312 -0.671 RESID 7 (Y): CA 61.519 61.519 59.901 1.618 RESID 7 (Y): CB 37.727 37.727 39.295 -1.568 RESID 7 (Y): H 8.310 8.310 7.844 0.466 RESID 8 (N): N 118.086 118.086 118.815 -0.729 RESID 8 (N): HA 4.318 4.318 3.986 0.332 RESID 8 (N): C 179.060 179.060 177.854 1.206 RESID 8 (N): CA 55.774 55.774 55.636 0.138 RESID 8 (N): CB 38.309 38.309 37.779 0.530 RESID 8 (N): H 8.791 8.791 8.676 0.115 RESID 9 (E): N 120.057 120.057 119.061 0.996 RESID 9 (E): HA 4.113 4.113 4.159 -0.046 RESID 9 (E): C 177.853 177.853 176.888 0.965 RESID 9 (E): CA 58.506 58.506 58.569 -0.063 RESID 9 (E): CB 29.641 29.641 29.336 0.305 RESID 9 (E): H 8.013 8.013 8.519 -0.506 RESID 10 (Q): N 116.468 116.468 116.533 -0.065 RESID 10 (Q): HA 4.450 4.450 4.561 -0.111 RESID 10 (Q): C 177.470 177.470 176.067 1.403 RESID 10 (Q): CA 56.997 56.997 55.029 1.968 RESID 10 (Q): CB 30.725 30.725 29.308 1.417 RESID 10 (Q): H 7.488 7.488 7.662 -0.174 RESID 11 (I): N 124.393 124.393 122.434 1.959 RESID 11 (I): HA 3.828 3.828 3.733 0.095 RESID 11 (I): CA 63.506 63.506 65.664 -2.158 RESID 11 (I): CB 34.258 34.258 35.504 -1.246 RESID 11 (I): H 7.605 7.605 7.006 0.599 RESID 12 (P): HA 4.237 4.237 4.465 -0.228 RESID 12 (P): C 179.113 179.113 176.608 2.505 RESID 12 (P): CA 66.427 66.427 63.940 2.487 RESID 12 (P): CB 31.077 31.077 31.031 0.046 RESID 13 (N): N 115.499 115.499 116.770 -1.271 RESID 13 (N): HA 4.592 4.592 4.720 -0.128 RESID 13 (N): C 178.208 178.208 177.035 1.173 RESID 13 (N): CA 55.791 55.791 54.928 0.863 RESID 13 (N): CB 38.044 38.044 38.410 -0.366 RESID 13 (N): H 7.793 7.793 7.830 -0.037 RESID 14 (V): N 121.205 121.205 121.009 0.196 RESID 14 (V): HA 3.700 3.700 3.814 -0.114 RESID 14 (V): C 176.999 176.999 177.471 -0.472 RESID 14 (V): CA 66.544 66.544 65.961 0.583 RESID 14 (V): CB 31.425 31.425 31.732 -0.307 RESID 14 (V): H 7.704 7.704 7.594 0.110 RESID 15 (R): N 121.067 121.067 118.304 2.763 RESID 15 (R): HA 3.714 3.714 4.079 -0.365 RESID 15 (R): C 178.150 178.150 177.513 0.637 RESID 15 (R): CA 60.520 60.520 59.267 1.253 RESID 15 (R): CB 30.215 30.215 29.987 0.228 RESID 15 (R): H 8.855 8.855 7.641 1.214 RESID 16 (S): N 112.741 112.741 115.435 -2.694 RESID 16 (S): HA 4.245 4.245 4.362 -0.117 RESID 16 (S): C 177.177 177.177 176.723 0.454 RESID 16 (S): CA 61.756 61.756 61.015 0.741 RESID 16 (S): CB 62.785 62.785 63.099 -0.314 RESID 16 (S): H 7.987 7.987 7.579 0.408 RESID 17 (L): N 122.703 122.703 121.136 1.567 RESID 17 (L): HA 4.257 4.257 4.327 -0.070 RESID 17 (L): C 179.350 179.350 179.077 0.273 RESID 17 (L): CA 58.484 58.484 57.615 0.869 RESID 17 (L): CB 42.475 42.475 40.989 1.486 RESID 17 (L): H 7.728 7.728 7.698 0.030 RESID 18 (L): N 116.536 116.536 121.167 -4.631 RESID 18 (L): HA 4.231 4.231 4.364 -0.133 RESID 18 (L): C 178.556 178.556 179.118 -0.562 RESID 18 (L): CA 57.275 57.275 57.651 -0.376 RESID 18 (L): CB 41.716 41.716 40.666 1.050 RESID 18 (L): H 8.367 8.367 8.088 0.279 RESID 19 (T): N 111.172 111.172 111.289 -0.117 RESID 19 (T): HA 4.072 4.072 4.020 0.052 RESID 19 (T): C 175.433 175.433 175.857 -0.424 RESID 19 (T): CA 65.421 65.421 64.985 0.436 RESID 19 (T): CB 69.541 69.541 68.261 1.280 RESID 19 (T): H 7.926 7.926 8.182 -0.256 RESID 20 (K): N 117.696 117.696 118.519 -0.823 RESID 20 (K): HA 4.351 4.351 4.170 0.181 RESID 20 (K): C 176.229 176.229 176.907 -0.678 RESID 20 (K): CA 56.514 56.514 56.285 0.229 RESID 20 (K): CB 32.349 32.349 32.291 0.058 RESID 20 (K): H 7.350 7.350 8.080 -0.730 RESID 21 (W): N 123.258 123.258 121.781 1.477 RESID 21 (W): HA 4.768 4.768 3.804 0.964 RESID 21 (W): C 177.333 177.333 177.616 -0.283 RESID 21 (W): CA 54.466 54.466 57.002 -2.537 RESID 21 (W): CB 28.882 28.882 28.266 0.616 RESID 21 (W): H 7.710 7.710 7.312 0.398 RESID 22 (A): N 133.336 133.336 129.302 4.034 RESID 22 (A): HA 4.146 4.146 4.159 -0.013 RESID 22 (A): C 177.467 177.467 177.242 0.225 RESID 22 (A): CA 54.855 54.855 53.026 1.829 RESID 22 (A): CB 18.964 18.964 19.139 -0.175 RESID 22 (A): H 9.658 9.658 8.660 0.998 RESID 23 (K): N 111.352 111.352 116.058 -4.706 RESID 23 (K): HA 4.000 4.000 4.057 -0.057 RESID 23 (K): C 175.467 175.467 175.793 -0.326 RESID 23 (K): CA 56.522 56.522 57.104 -0.582 RESID 23 (K): CB 33.306 33.306 32.127 1.179 RESID 23 (K): H 5.756 5.756 8.057 -2.301 RESID 24 (V): N 119.937 119.937 119.708 0.229 RESID 24 (V): HA 3.378 3.378 3.877 -0.499 RESID 24 (V): C 175.634 175.634 175.989 -0.355 RESID 24 (V): CA 64.463 64.463 62.089 2.374 RESID 24 (V): CB 32.021 32.021 30.339 1.682 RESID 24 (V): H 7.179 7.179 6.862 0.317 RESID 25 (E): N 127.218 127.218 128.879 -1.661 RESID 25 (E): HA 4.408 4.408 4.315 0.093 RESID 25 (E): C 176.448 176.448 176.451 -0.003 RESID 25 (E): CA 56.976 56.976 56.830 0.146 RESID 25 (E): CB 31.406 31.406 31.159 0.247 RESID 25 (E): H 9.017 9.017 8.886 0.131 RESID 26 (R): N 117.397 117.397 119.390 -1.993 RESID 26 (R): HA 4.527 4.527 4.569 -0.042 RESID 26 (R): C 173.508 173.508 174.246 -0.738 RESID 26 (R): CA 56.216 56.216 54.836 1.380 RESID 26 (R): CB 33.963 33.963 32.961 1.002 RESID 26 (R): H 7.521 7.521 7.541 -0.020 RESID 27 (I): N 123.297 123.297 125.468 -2.171 RESID 27 (I): HA 4.681 4.681 4.518 0.163 RESID 27 (I): C 173.872 173.872 174.385 -0.513 RESID 27 (I): CA 61.090 61.090 61.004 0.086 RESID 27 (I): CB 40.685 40.685 39.916 0.770 RESID 27 (I): H 8.662 8.662 8.403 0.259 RESID 28 (Q): N 125.810 125.810 128.151 -2.341 RESID 28 (Q): HA 4.752 4.752 4.693 0.059 RESID 28 (Q): C 174.329 174.329 173.500 0.829 RESID 28 (Q): CA 54.069 54.069 54.561 -0.492 RESID 28 (Q): CB 32.942 32.942 33.103 -0.161 RESID 28 (Q): H 9.282 9.282 8.597 0.685 RESID 29 (D): N 125.001 125.001 121.560 3.441 RESID 29 (D): HA 4.886 4.886 4.901 -0.015 RESID 29 (D): C 175.522 175.522 174.960 0.562 RESID 29 (D): CA 55.456 55.456 52.427 3.029 RESID 29 (D): CB 41.323 41.323 43.954 -2.631 RESID 29 (D): H 8.666 8.666 8.428 0.238 RESID 30 (V): N 116.978 116.978 116.576 0.402 RESID 30 (V): HA 4.644 4.644 4.671 -0.027 RESID 30 (V): C 175.448 175.448 174.253 1.195 RESID 30 (V): CA 59.178 59.178 59.726 -0.548 RESID 30 (V): CB 35.124 35.124 34.541 0.583 RESID 30 (V): H 7.784 7.784 7.999 -0.215 RESID 31 (Q): N 121.763 121.763 122.488 -0.725 RESID 31 (Q): HA 4.033 4.033 4.194 -0.161 RESID 31 (Q): C 176.620 176.620 175.379 1.241 RESID 31 (Q): CA 58.183 58.183 57.118 1.065 RESID 31 (Q): CB 28.042 28.042 28.133 -0.091 RESID 31 (Q): H 8.515 8.515 8.606 -0.091 RESID 32 (D): N 121.199 121.199 121.876 -0.677 RESID 32 (D): HA 4.975 4.975 4.534 0.441 RESID 32 (D): C 176.998 176.998 174.828 2.170 RESID 32 (D): CA 55.528 55.528 55.029 0.499 RESID 32 (D): CB 40.659 40.659 39.131 1.528 RESID 32 (D): H 9.134 9.134 8.396 0.738 RESID 33 (G): N 106.691 106.691 102.387 4.304 RESID 33 (G): C 171.453 171.453 171.910 -0.457 RESID 33 (G): CA 47.365 47.365 45.861 1.504 RESID 33 (G): H 8.104 8.104 7.713 0.391 RESID 34 (L): N 119.801 119.801 119.821 -0.020 RESID 34 (L): HA 5.283 5.283 4.797 0.486 RESID 34 (L): C 174.568 174.568 174.270 0.298 RESID 34 (L): CA 53.568 53.568 55.161 -1.593 RESID 34 (L): CB 49.272 49.272 46.998 2.274 RESID 34 (L): H 8.491 8.491 8.067 0.424 RESID 35 (Q): N 121.349 121.349 122.833 -1.484 RESID 35 (Q): HA 5.217 5.217 5.602 -0.385 RESID 35 (Q): C 174.530 174.530 174.320 0.210 RESID 35 (Q): CA 54.764 54.764 54.096 0.668 RESID 35 (Q): CB 31.480 31.480 30.981 0.499 RESID 35 (Q): H 8.992 8.992 8.368 0.624 RESID 36 (L): N 126.882 126.882 126.734 0.148 RESID 36 (L): HA 5.358 5.358 4.817 0.541 RESID 36 (L): C 174.519 174.519 175.397 -0.878 RESID 36 (L): CA 54.931 54.931 53.597 1.334 RESID 36 (L): CB 45.251 45.251 44.980 0.271 RESID 36 (L): H 9.826 9.826 8.225 1.601 RESID 37 (D): N 122.748 122.748 120.489 2.259 RESID 37 (D): HA 5.449 5.449 4.909 0.540 RESID 37 (D): C 175.197 175.197 175.182 0.015 RESID 37 (D): CA 53.379 53.379 53.417 -0.038 RESID 37 (D): CB 42.062 42.062 42.400 -0.338 RESID 37 (D): H 8.556 8.556 8.186 0.370 RESID 38 (V): N 124.835 124.835 126.571 -1.736 RESID 38 (V): HA 4.141 4.141 3.778 0.363 RESID 38 (V): C 174.081 174.081 174.535 -0.454 RESID 38 (V): CA 60.442 60.442 62.381 -1.939 RESID 38 (V): CB 34.594 34.594 32.047 2.547 RESID 38 (V): H 9.495 9.495 8.353 1.142 RESID 39 (R): N 131.221 131.221 129.017 2.204 RESID 39 (R): HA 4.516 4.516 4.449 0.067 RESID 39 (R): C 174.144 174.144 175.016 -0.872 RESID 39 (R): CA 53.504 53.504 54.124 -0.620 RESID 39 (R): CB 28.119 28.119 29.293 -1.173 RESID 39 (R): H 9.046 9.046 8.553 0.493 RESID 40 (L): N 129.501 129.501 124.493 5.008 RESID 40 (L): HA 4.026 4.026 4.148 -0.122 RESID 40 (L): C 176.934 176.934 177.475 -0.541 RESID 40 (L): CA 57.863 57.863 56.858 1.004 RESID 40 (L): CB 43.748 43.748 42.491 1.257 RESID 40 (L): H 7.786 7.786 8.395 -0.609 RESID 41 (K): N 112.553 112.553 117.333 -4.780 RESID 41 (K): HA 4.694 4.694 4.557 0.137 RESID 41 (K): CA 54.179 54.179 55.338 -1.159 RESID 41 (K): CB 36.003 36.003 35.000 1.003 RESID 41 (K): H 8.313 8.313 7.730 0.583 RESID 42 (T): HA 3.860 3.860 4.098 -0.238 RESID 42 (T): C 174.883 174.883 173.997 0.886 RESID 42 (T): CA 66.494 66.494 65.346 1.148 RESID 42 (T): CB 68.508 68.508 68.901 -0.393 RESID 43 (D): N 114.795 114.795 116.633 -1.838 RESID 43 (D): HA 4.829 4.829 5.087 -0.258 RESID 43 (D): C 176.791 176.791 174.876 1.915 RESID 43 (D): CA 52.921 52.921 53.833 -0.912 RESID 43 (D): CB 42.070 42.070 41.504 0.566 RESID 43 (D): H 7.759 7.759 8.040 -0.281 RESID 44 (T): N 115.323 115.323 114.795 0.528 RESID 44 (T): HA 5.303 5.303 4.795 0.508 RESID 44 (T): C 171.480 171.480 172.384 -0.904 RESID 44 (T): CA 62.732 62.732 62.012 0.720 RESID 44 (T): CB 72.378 72.378 71.811 0.567 RESID 44 (T): H 7.551 7.551 8.133 -0.582 RESID 45 (L): N 130.323 130.323 128.530 1.793 RESID 45 (L): HA 4.954 4.954 4.997 -0.043 RESID 45 (L): C 174.048 174.048 174.083 -0.035 RESID 45 (L): CA 53.357 53.357 53.903 -0.546 RESID 45 (L): CB 45.735 45.735 45.268 0.467 RESID 45 (L): H 9.590 9.590 8.644 0.946 RESID 46 (L): N 127.468 127.468 127.772 -0.304 RESID 46 (L): HA 5.150 5.150 5.504 -0.354 RESID 46 (L): C 173.309 173.309 175.243 -1.934 RESID 46 (L): CA 53.587 53.587 53.032 0.555 RESID 46 (L): CB 45.122 45.122 44.292 0.830 RESID 46 (L): H 9.673 9.673 9.282 0.391 RESID 47 (E): N 131.371 131.371 127.031 4.340 RESID 47 (E): HA 5.222 5.222 4.807 0.415 RESID 47 (E): C 173.970 173.970 174.873 -0.903 RESID 47 (E): CA 54.673 54.673 56.059 -1.385 RESID 47 (E): CB 31.910 31.910 31.236 0.674 RESID 47 (E): H 9.400 9.400 8.644 0.756 RESID 48 (L): N 129.742 129.742 125.682 4.060 RESID 48 (L): HA 4.987 4.987 4.840 0.147 RESID 48 (L): C 174.115 174.115 174.797 -0.682 RESID 48 (L): CA 54.673 54.673 54.044 0.629 RESID 48 (L): CB 45.638 45.638 43.885 1.753 RESID 48 (L): H 9.433 9.433 7.991 1.442 RESID 49 (H): N 126.356 126.356 126.368 -0.012 RESID 49 (H): HA 5.420 5.420 5.540 -0.120 RESID 49 (H): C 174.293 174.293 174.811 -0.518 RESID 49 (H): CA 55.626 55.626 53.307 2.319 RESID 49 (H): CB 33.850 33.850 31.291 2.559 RESID 49 (H): H 9.575 9.575 9.198 0.377 RESID 50 (I): N 123.679 123.679 126.597 -2.918 RESID 50 (I): HA 5.246 5.246 4.415 0.831 RESID 50 (I): C 175.021 175.021 173.793 1.228 RESID 50 (I): CA 60.592 60.592 60.345 0.247 RESID 50 (I): CB 40.771 40.771 39.601 1.170 RESID 50 (I): H 8.991 8.991 8.266 0.725 RESID 51 (Y): N 126.281 126.281 125.027 1.254 RESID 51 (Y): HA 5.471 5.471 5.387 0.084 RESID 51 (Y): C 171.145 171.145 173.494 -2.349 RESID 51 (Y): CA 55.612 55.612 55.353 0.259 RESID 51 (Y): CB 41.121 41.121 40.797 0.324 RESID 51 (Y): H 9.189 9.189 7.824 1.365 RESID 52 (Y): N 120.025 120.025 125.424 -5.399 RESID 52 (Y): HA 3.807 3.807 4.228 -0.421 RESID 52 (Y): C 173.874 173.874 174.118 -0.244 RESID 52 (Y): CA 56.962 56.962 57.944 -0.982 RESID 52 (Y): CB 39.544 39.544 39.506 0.038 RESID 52 (Y): H 7.985 7.985 8.344 -0.359 RESID 53 (D): N 127.411 127.411 122.817 4.594 RESID 53 (D): HA 4.693 4.693 4.799 -0.106 RESID 53 (D): C 175.962 175.962 175.392 0.570 RESID 53 (D): CA 52.977 52.977 51.753 1.224 RESID 53 (D): CB 43.028 43.028 43.675 -0.647 RESID 53 (D): H 7.449 7.449 7.660 -0.211 RESID 54 (H): N 124.486 124.486 123.236 1.250 RESID 54 (H): HA 3.979 3.979 4.318 -0.339 RESID 54 (H): C 175.406 175.406 175.044 0.362 RESID 54 (H): CA 58.617 58.617 56.453 2.164 RESID 54 (H): CB 31.417 31.417 29.230 2.187 RESID 54 (H): H 8.512 8.512 8.673 -0.161 RESID 55 (V): N 120.625 120.625 119.784 0.841 RESID 55 (V): HA 3.536 3.536 3.751 -0.215 RESID 55 (V): C 177.379 177.379 176.453 0.926 RESID 55 (V): CA 65.174 65.174 65.555 -0.381 RESID 55 (V): CB 31.274 31.274 31.917 -0.643 RESID 55 (V): H 8.397 8.397 8.496 -0.099 RESID 56 (Y): N 115.771 115.771 114.049 1.722 RESID 56 (Y): HA 4.266 4.266 4.647 -0.381 RESID 56 (Y): C 174.645 174.645 174.939 -0.294 RESID 56 (Y): CA 58.726 58.726 57.163 1.563 RESID 56 (Y): CB 39.566 39.566 39.982 -0.416 RESID 56 (Y): H 7.641 7.641 7.545 0.096 RESID 57 (H): N 116.177 116.177 116.008 0.169 RESID 57 (H): HA 3.747 3.747 4.197 -0.450 RESID 57 (H): C 172.860 172.860 173.051 -0.191 RESID 57 (H): CA 56.648 56.648 57.415 -0.767 RESID 57 (H): CB 25.302 25.302 27.320 -2.018 RESID 57 (H): H 7.764 7.764 7.593 0.171 RESID 58 (V): N 104.729 104.729 110.828 -6.099 RESID 58 (V): HA 4.700 4.700 4.633 0.067 RESID 58 (V): CA 56.332 56.332 58.270 -1.938 RESID 58 (V): CB 34.213 34.213 33.516 0.697 RESID 58 (V): H 6.310 6.310 7.183 -0.873 RESID 59 (P): HA 4.345 4.345 4.284 0.061 RESID 59 (P): C 174.254 174.254 175.049 -0.795 RESID 59 (P): CA 61.590 61.590 61.620 -0.030 RESID 59 (P): CB 29.776 29.776 31.462 -1.686 RESID 60 (S): N 116.530 116.530 114.622 1.908 RESID 60 (S): HA 4.899 4.899 4.577 0.322 RESID 60 (S): CA 57.691 57.691 55.945 1.746 RESID 60 (S): CB 66.483 66.483 64.662 1.821 RESID 60 (S): H 8.854 8.854 8.068 0.786 RESID 61 (I): HA 5.704 5.704 4.316 1.388 RESID 61 (I): C 176.160 176.160 174.017 2.143 RESID 61 (I): CA 59.918 59.918 61.019 -1.101 RESID 61 (I): CB 42.789 42.789 42.489 0.300 RESID 62 (K): N 123.794 123.794 127.037 -3.243 RESID 62 (K): HA 5.694 5.694 5.231 0.463 RESID 62 (K): C 174.598 174.598 174.673 -0.075 RESID 62 (K): CA 54.508 54.508 55.647 -1.139 RESID 62 (K): CB 35.703 35.703 35.578 0.125 RESID 62 (K): H 9.011 9.011 8.294 0.717 RESID 63 (F): N 116.267 116.267 123.171 -6.904 RESID 63 (F): HA 6.313 6.313 5.553 0.760 RESID 63 (F): C 173.139 173.139 173.559 -0.420 RESID 63 (F): CA 56.593 56.593 55.004 1.589 RESID 63 (F): CB 42.941 42.941 43.026 -0.085 RESID 63 (F): H 9.776 9.776 8.425 1.351 RESID 64 (R): N 116.428 116.428 118.078 -1.650 RESID 64 (R): HA 4.781 4.781 4.922 -0.141 RESID 64 (R): C 173.867 173.867 174.681 -0.814 RESID 64 (R): CA 55.757 55.757 55.053 0.704 RESID 64 (R): CB 35.068 35.068 34.549 0.519 RESID 64 (R): H 9.257 9.257 8.271 0.986 RESID 65 (L): N 121.826 121.826 123.021 -1.195 RESID 65 (L): HA 5.449 5.449 4.586 0.863 RESID 65 (L): C 174.002 174.002 176.280 -2.278 RESID 65 (L): CA 53.826 53.826 54.886 -1.060 RESID 65 (L): CB 46.672 46.672 43.212 3.460 RESID 65 (L): H 9.041 9.041 8.846 0.195 RESID 66 (W): N 120.671 120.671 123.210 -2.539 RESID 66 (W): HA 5.323 5.323 5.229 0.094 RESID 66 (W): C 175.763 175.763 175.494 0.269 RESID 66 (W): CA 55.082 55.082 56.264 -1.182 RESID 66 (W): CB 33.171 33.171 33.810 -0.639 RESID 66 (W): H 9.366 9.366 8.732 0.634 RESID 67 (S): N 117.273 117.273 115.475 1.798 RESID 67 (S): HA 5.297 5.297 5.027 0.270 RESID 67 (S): C 174.327 174.327 174.004 0.323 RESID 67 (S): CA 56.883 56.883 57.075 -0.192 RESID 67 (S): CB 65.230 65.230 63.931 1.299 RESID 67 (S): H 9.750 9.750 9.163 0.587 RESID 68 (L): N 126.002 126.002 129.818 -3.816 RESID 68 (L): HA 4.758 4.758 4.536 0.222 RESID 68 (L): C 176.022 176.022 176.433 -0.411 RESID 68 (L): CA 54.379 54.379 55.846 -1.467 RESID 68 (L): CB 43.371 43.371 42.530 0.841 RESID 68 (L): H 8.119 8.119 8.602 -0.483 RESID 69 (D): N 124.828 124.828 125.973 -1.145 RESID 69 (D): HA 4.781 4.781 4.976 -0.195 RESID 69 (D): C 176.396 176.396 175.845 0.551 RESID 69 (D): CA 54.383 54.383 53.446 0.937 RESID 69 (D): CB 41.992 41.992 43.535 -1.543 RESID 69 (D): H 8.572 8.572 7.964 0.608 RESID 70 (T): N 114.913 114.913 115.053 -0.140 RESID 70 (T): HA 4.531 4.531 4.465 0.066 RESID 70 (T): C 174.451 174.451 174.877 -0.426 RESID 70 (T): CA 61.742 61.742 61.475 0.267 RESID 70 (T): CB 69.950 69.950 68.634 1.316 RESID 70 (T): H 8.403 8.403 8.339 0.064 RESID 71 (E): N 123.605 123.605 121.745 1.860 RESID 71 (E): HA 4.241 4.241 4.089 0.152 RESID 71 (E): C 176.451 176.451 177.274 -0.823 RESID 71 (E): CA 57.207 57.207 58.936 -1.729 RESID 71 (E): CB 30.410 30.410 29.561 0.849 RESID 71 (E): H 8.542 8.542 8.777 -0.235 RESID 72 (E): N 119.641 119.641 117.313 2.328 RESID 72 (E): HA 4.111 4.111 4.381 -0.270 RESID 72 (E): C 175.577 175.577 175.332 0.245 RESID 72 (E): CA 57.097 57.097 56.148 0.949 RESID 72 (E): CB 29.343 29.343 30.094 -0.751 RESID 72 (E): H 8.503 8.503 8.234 0.269 RESID 73 (D): N 117.882 117.882 119.489 -1.607 RESID 73 (D): HA 4.571 4.571 4.387 0.184 RESID 73 (D): C 176.077 176.077 175.525 0.552 RESID 73 (D): CA 54.494 54.494 55.150 -0.656 RESID 73 (D): CB 40.938 40.938 38.837 2.101 RESID 73 (D): H 8.228 8.228 8.444 -0.216 RESID 74 (I): N 120.809 120.809 112.600 8.209 RESID 74 (I): HA 4.209 4.209 4.275 -0.066 RESID 74 (I): C 175.939 175.939 175.998 -0.059 RESID 74 (I): CA 61.326 61.326 60.980 0.346 RESID 74 (I): CB 38.669 38.669 38.652 0.017 RESID 74 (I): H 8.089 8.089 7.974 0.115 RESID 75 (S): N 119.402 119.402 115.471 3.931 RESID 75 (S): HA 4.652 4.652 4.163 0.489 RESID 75 (S): C 174.313 174.313 173.911 0.402 RESID 75 (S): CA 58.778 58.778 58.639 0.139 RESID 75 (S): CB 63.860 63.860 62.325 1.535 RESID 75 (S): H 8.449 8.449 8.254 0.195 RESID 76 (S): N 118.644 118.644 116.065 2.579 RESID 76 (S): HA 4.588 4.588 4.711 -0.123 RESID 76 (S): C 173.094 173.094 173.212 -0.118 RESID 76 (S): CA 57.772 57.772 58.618 -0.846 RESID 76 (S): CB 64.461 64.461 64.214 0.247 RESID 76 (S): H 8.280 8.280 7.675 0.605 RESID 77 (L): N 123.896 123.896 114.767 9.129 RESID 77 (L): HA 4.998 4.998 5.019 -0.021 RESID 77 (L): C 177.081 177.081 175.127 1.954 RESID 77 (L): CA 55.008 55.008 54.387 0.621 RESID 77 (L): CB 44.021 44.021 45.417 -1.396 RESID 77 (L): H 7.981 7.981 8.282 -0.301 RESID 78 (R): N 123.195 123.195 120.987 2.208 RESID 78 (R): HA 4.959 4.959 4.776 0.183 RESID 78 (R): C 174.994 174.994 174.336 0.658 RESID 78 (R): CA 54.664 54.664 54.916 -0.251 RESID 78 (R): CB 33.280 33.280 33.557 -0.277 RESID 78 (R): H 9.013 9.013 8.051 0.962 RESID 79 (L): N 128.388 128.388 125.357 3.031 RESID 79 (L): HA 3.778 3.778 4.067 -0.289 RESID 79 (L): C 177.216 177.216 175.604 1.612 RESID 79 (L): CA 56.049 56.049 55.425 0.624 RESID 79 (L): CB 42.285 42.285 42.180 0.105 RESID 79 (L): H 8.807 8.807 8.525 0.282 RESID 80 (L): N 127.521 127.521 126.459 1.062 RESID 80 (L): HA 4.563 4.563 4.798 -0.235 RESID 80 (L): C 176.354 176.354 176.113 0.241 RESID 80 (L): CA 54.161 54.161 53.378 0.783 RESID 80 (L): CB 43.410 43.410 44.743 -1.333 RESID 80 (L): H 8.478 8.478 8.448 0.030 RESID 81 (T): N 121.108 121.108 115.138 5.970 RESID 81 (T): HA 4.391 4.391 4.807 -0.416 RESID 81 (T): C 173.678 173.678 173.992 -0.314 RESID 81 (T): CA 61.112 61.112 61.448 -0.336 RESID 81 (T): CB 68.941 68.941 68.569 0.372 RESID 81 (T): H 8.735 8.735 8.197 0.538 RESID 82 (L): N 125.276 125.276 124.299 0.977 RESID 82 (L): HA 4.771 4.771 4.864 -0.093 RESID 82 (L): C 177.192 177.192 175.843 1.349 RESID 82 (L): CA 53.414 53.414 52.861 0.553 RESID 82 (L): CB 44.525 44.525 43.704 0.821 RESID 82 (L): H 7.985 7.985 7.947 0.038 RESID 83 (S): N 118.590 118.590 115.952 2.638 RESID 83 (S): HA 4.591 4.591 4.541 0.050 RESID 83 (S): C 174.317 174.317 175.239 -0.922 RESID 83 (S): CA 57.202 57.202 57.619 -0.417 RESID 83 (S): CB 65.345 65.345 63.786 1.559 RESID 83 (S): H 9.214 9.214 8.658 0.556 RESID 84 (D): N 121.149 121.149 122.078 -0.929 RESID 84 (D): HA 4.343 4.343 4.431 -0.088 RESID 84 (D): C 178.027 178.027 178.527 -0.500 RESID 84 (D): CA 58.791 58.791 57.729 1.062 RESID 84 (D): CB 41.986 41.986 40.210 1.776 RESID 84 (D): H 9.014 9.014 8.762 0.252 RESID 85 (S): N 111.874 111.874 114.340 -2.466 RESID 85 (S): HA 4.110 4.110 4.157 -0.047 RESID 85 (S): C 177.696 177.696 175.825 1.871 RESID 85 (S): CA 61.560 61.560 60.914 0.646 RESID 85 (S): CB 62.355 62.355 62.852 -0.497 RESID 85 (S): H 8.467 8.467 8.591 -0.124 RESID 86 (E): N 122.948 122.948 118.714 4.234 RESID 86 (E): HA 4.077 4.077 4.214 -0.137 RESID 86 (E): C 180.335 180.335 177.573 2.762 RESID 86 (E): CA 59.036 59.036 57.637 1.399 RESID 86 (E): CB 30.819 30.819 29.841 0.978 RESID 86 (E): H 7.660 7.660 7.462 0.198 RESID 87 (L): N 122.341 122.341 121.321 1.020 RESID 87 (L): HA 3.883 3.883 3.887 -0.004 RESID 87 (L): C 178.818 178.818 178.677 0.141 RESID 87 (L): CA 58.074 58.074 57.596 0.478 RESID 87 (L): CB 42.371 42.371 41.856 0.515 RESID 87 (L): H 8.878 8.878 7.961 0.917 RESID 88 (R): N 115.874 115.874 118.566 -2.692 RESID 88 (R): HA 4.126 4.126 3.974 0.152 RESID 88 (R): C 176.552 176.552 177.987 -1.435 RESID 88 (R): CA 58.720 58.720 58.565 0.155 RESID 88 (R): CB 29.785 29.785 29.183 0.602 RESID 88 (R): H 7.956 7.956 8.323 -0.367 RESID 89 (S): N 112.295 112.295 113.072 -0.777 RESID 89 (S): HA 4.565 4.565 4.257 0.308 RESID 89 (S): C 174.817 174.817 175.391 -0.574 RESID 89 (S): CA 60.043 60.043 60.986 -0.943 RESID 89 (S): CB 63.858 63.858 63.124 0.734 RESID 89 (S): H 7.481 7.481 7.449 0.032 RESID 90 (I): N 116.577 116.577 113.531 3.046 RESID 90 (I): HA 4.438 4.438 4.285 0.153 RESID 90 (I): C 174.636 174.636 175.352 -0.716 RESID 90 (I): CA 62.262 62.262 61.472 0.790 RESID 90 (I): CB 40.609 40.609 38.651 1.958 RESID 90 (I): H 7.372 7.372 7.827 -0.455 RESID 91 (L): N 119.723 119.723 119.669 0.054 RESID 91 (L): HA 4.641 4.641 4.241 0.400 RESID 91 (L): C 175.178 175.178 176.234 -1.056 RESID 91 (L): CA 52.813 52.813 54.489 -1.676 RESID 91 (L): CB 43.673 43.673 42.583 1.090 RESID 91 (L): H 7.900 7.900 7.735 0.165 RESID 92 (N): N 119.687 119.687 119.510 0.177 RESID 92 (N): HA 4.983 4.983 4.910 0.073 RESID 92 (N): C 174.978 174.978 174.667 0.311 RESID 92 (N): CA 51.371 51.371 52.207 -0.836 RESID 92 (N): CB 37.731 37.731 39.034 -1.303 RESID 92 (N): H 8.916 8.916 8.527 0.389 RESID 93 (L): N 121.052 121.052 124.047 -2.995 RESID 93 (L): HA 3.946 3.946 4.500 -0.554 RESID 93 (L): C 177.367 177.367 178.411 -1.044 RESID 93 (L): CA 57.051 57.051 56.266 0.785 RESID 93 (L): CB 42.772 42.772 42.127 0.645 RESID 93 (L): H 8.172 8.172 8.657 -0.485 RESID 94 (G): N 105.340 105.340 107.215 -1.875 RESID 94 (G): C 176.133 176.133 175.794 0.339 RESID 94 (G): CA 47.349 47.349 47.179 0.170 RESID 94 (G): H 8.281 8.281 8.227 0.054 RESID 95 (T): N 117.040 117.040 117.573 -0.533 RESID 95 (T): HA 4.242 4.242 4.508 -0.266 RESID 95 (T): C 175.349 175.349 175.057 0.292 RESID 95 (T): CA 61.859 61.859 61.348 0.511 RESID 95 (T): CB 68.399 68.399 69.813 -1.414 RESID 95 (T): H 8.419 8.419 7.852 0.567 RESID 96 (F): N 122.590 122.590 121.644 0.946 RESID 96 (F): HA 4.722 4.722 4.500 0.222 RESID 96 (F): C 174.704 174.704 175.654 -0.950 RESID 96 (F): CA 58.599 58.599 59.367 -0.768 RESID 96 (F): CB 39.149 39.149 39.914 -0.765 RESID 96 (F): H 8.517 8.517 8.398 0.119 RESID 97 (S): N 114.201 114.201 114.167 0.034 RESID 97 (S): HA 4.859 4.859 4.771 0.088 RESID 97 (S): C 173.002 173.002 172.782 0.220 RESID 97 (S): CA 57.346 57.346 57.551 -0.205 RESID 97 (S): CB 65.739 65.739 65.785 -0.046 RESID 97 (S): H 9.129 9.129 8.760 0.369 RESID 98 (V): N 120.191 120.191 120.763 -0.572 RESID 98 (V): HA 5.519 5.519 4.602 0.917 RESID 98 (V): C 175.574 175.574 174.859 0.715 RESID 98 (V): CA 59.390 59.390 61.750 -2.360 RESID 98 (V): CB 35.426 35.426 36.170 -0.744 RESID 98 (V): H 8.655 8.655 8.441 0.214 RESID 99 (T): N 120.623 120.623 119.668 0.955 RESID 99 (T): HA 4.729 4.729 4.609 0.120 RESID 99 (T): C 172.605 172.605 172.637 -0.032 RESID 99 (T): CA 61.114 61.114 62.369 -1.255 RESID 99 (T): CB 71.850 71.850 70.189 1.661 RESID 99 (T): H 8.997 8.997 8.525 0.472 RESID 100 (L): N 127.613 127.613 129.153 -1.540 RESID 100 (L): HA 4.949 4.949 4.569 0.380 RESID 100 (L): C 176.666 176.666 175.553 1.113 RESID 100 (L): CA 54.689 54.689 54.447 0.242 RESID 100 (L): CB 43.166 43.166 42.958 0.208 RESID 100 (L): H 8.766 8.766 8.615 0.151 RESID 101 (S): N 119.771 119.771 122.426 -2.655 RESID 101 (S): HA 4.749 4.749 4.850 -0.101 RESID 101 (S): C 173.477 173.477 172.489 0.988 RESID 101 (S): CA 57.514 57.514 57.062 0.452 RESID 101 (S): CB 65.024 65.024 65.860 -0.836 RESID 101 (S): H 8.926 8.926 9.152 -0.226 RESID 102 (T): N 117.853 117.853 117.719 0.134 RESID 102 (T): HA 4.618 4.618 3.934 0.684 RESID 102 (T): C 174.020 174.020 173.509 0.511 RESID 102 (T): CA 61.991 61.991 61.363 0.628 RESID 102 (T): CB 69.972 69.972 71.543 -1.571 RESID 102 (T): H 8.409 8.409 7.996 0.413 RESID 103 (D): N 125.295 125.295 123.662 1.633 RESID 103 (D): HA 4.708 4.708 4.855 -0.147 RESID 103 (D): C 176.908 176.908 178.275 -1.367 RESID 103 (D): CA 53.559 53.559 54.326 -0.767 RESID 103 (D): CB 42.245 42.245 42.497 -0.252 RESID 103 (D): H 8.598 8.598 7.936 0.662 RESID 104 (M): N 122.470 122.470 119.811 2.659 RESID 104 (M): HA 4.270 4.270 4.279 -0.009 RESID 104 (M): C 177.354 177.354 176.851 0.503 RESID 104 (M): CA 57.300 57.300 58.318 -1.018 RESID 104 (M): CB 32.108 32.108 32.385 -0.276 RESID 104 (M): H 8.719 8.719 8.788 -0.069 RESID 105 (E): N 118.752 118.752 118.113 0.639 RESID 105 (E): HA 4.236 4.236 4.196 0.040 RESID 105 (E): C 177.172 177.172 176.583 0.589 RESID 105 (E): CA 57.729 57.729 56.647 1.082 RESID 105 (E): CB 29.776 29.776 29.821 -0.045 RESID 105 (E): H 8.306 8.306 8.012 0.294 RESID 106 (M): N 116.736 116.736 115.337 1.399 RESID 106 (M): HA 4.329 4.329 4.095 0.234 RESID 106 (M): C 176.319 176.319 175.929 0.390 RESID 106 (M): CA 55.514 55.514 56.447 -0.933 RESID 106 (M): CB 31.566 31.566 31.341 0.225 RESID 106 (M): H 8.206 8.206 7.816 0.390 RESID 107 (K): N 117.661 117.661 118.152 -0.491 RESID 107 (K): HA 4.086 4.086 4.268 -0.182 RESID 107 (K): C 176.049 176.049 176.301 -0.252 RESID 107 (K): CA 57.100 57.100 56.580 0.520 RESID 107 (K): CB 30.890 30.890 33.136 -2.247 RESID 107 (K): H 8.382 8.382 8.259 0.123 RESID 108 (S): N 113.019 113.019 114.922 -1.903 RESID 108 (S): HA 4.566 4.566 4.604 -0.038 RESID 108 (S): C 172.969 172.969 172.128 0.841 RESID 108 (S): CA 56.997 56.997 57.181 -0.184 RESID 108 (S): CB 65.035 65.035 64.609 0.426 RESID 108 (S): H 7.892 7.892 7.566 0.326 RESID 109 (V): N 121.915 121.915 121.213 0.702 RESID 109 (V): HA 4.402 4.402 4.166 0.236 RESID 109 (V): C 174.706 174.706 173.973 0.733 RESID 109 (V): CA 61.974 61.974 59.736 2.238 RESID 109 (V): CB 33.080 33.080 33.924 -0.844 RESID 109 (V): H 7.878 7.878 8.230 -0.352 RESID 110 (Y): N 122.247 122.247 120.179 2.068 RESID 110 (Y): HA 4.336 4.336 4.822 -0.486 RESID 110 (Y): C 173.915 173.915 172.972 0.943 RESID 110 (Y): CA 57.263 57.263 54.514 2.749 RESID 110 (Y): CB 43.222 43.222 39.880 3.342 RESID 110 (Y): H 8.317 8.317 8.039 0.278 RESID 111 (Y): N 117.096 117.096 118.449 -1.353 RESID 111 (Y): HA 4.869 4.869 4.698 0.171 RESID 111 (Y): C 175.418 175.418 174.580 0.838 RESID 111 (Y): CA 57.183 57.183 56.405 0.778 RESID 111 (Y): CB 38.681 38.681 39.205 -0.524 RESID 111 (Y): H 8.690 8.690 8.841 -0.151 RESID 112 (Y): N 120.208 120.208 122.925 -2.717 RESID 112 (Y): HA 4.939 4.939 5.088 -0.149 RESID 112 (Y): C 176.674 176.674 176.156 0.518 RESID 112 (Y): CA 57.567 57.567 56.963 0.604 RESID 112 (Y): CB 39.924 39.924 39.075 0.849 RESID 112 (Y): H 9.374 9.374 9.152 0.222 RESID 113 (I): N 121.490 121.490 125.173 -3.683 RESID 113 (I): HA 4.821 4.821 4.002 0.819 RESID 113 (I): C 176.329 176.329 176.136 0.193 RESID 113 (I): CA 60.039 60.039 61.892 -1.853 RESID 113 (I): CB 36.965 36.965 38.355 -1.390 RESID 113 (I): H 8.076 8.076 7.885 0.191 RESID 114 (N): N 129.212 129.212 126.087 3.125 RESID 114 (N): HA 4.701 4.701 4.581 0.120 RESID 114 (N): C 175.914 175.914 174.666 1.248 RESID 114 (N): CA 55.022 55.022 54.684 0.338 RESID 114 (N): CB 38.549 38.549 38.685 -0.136 RESID 114 (N): H 8.959 8.959 8.203 0.756 RESID 115 (N): N 121.613 121.613 121.588 0.025 RESID 115 (N): HA 4.869 4.869 4.923 -0.054 RESID 115 (N): C 178.040 178.040 174.866 3.174 RESID 115 (N): CA 52.780 52.780 52.871 -0.091 RESID 115 (N): CB 39.096 39.096 38.379 0.717 RESID 115 (N): H 8.464 8.464 8.439 0.025 RESID 116 (C): N 120.777 120.777 116.772 4.005 RESID 116 (C): HA 3.744 3.744 3.994 -0.250 RESID 116 (C): C 174.635 174.635 173.872 0.763 RESID 116 (C): CA 60.087 60.087 58.693 1.394 RESID 116 (C): CB 27.456 27.456 28.000 -0.544 RESID 116 (C): H 8.256 8.256 7.970 0.286 RESID 117 (D): N 119.926 119.926 121.125 -1.199 RESID 117 (D): HA 4.899 4.899 4.676 0.223 RESID 117 (D): C 176.225 176.225 175.660 0.565 RESID 117 (D): CA 53.410 53.410 52.974 0.436 RESID 117 (D): CB 40.174 40.174 38.973 1.201 RESID 117 (D): H 8.420 8.420 8.160 0.260 RESID 118 (T): N 116.185 116.185 115.568 0.617 RESID 118 (T): HA 4.315 4.315 4.219 0.096 RESID 118 (T): C 175.349 175.349 175.396 -0.047 RESID 118 (T): CA 66.029 66.029 66.189 -0.161 RESID 118 (T): CB 69.654 69.654 69.768 -0.114 RESID 118 (T): H 7.712 7.712 7.795 -0.083 RESID 119 (D): N 120.938 120.938 121.690 -0.752 RESID 119 (D): HA 4.533 4.533 4.625 -0.092 RESID 119 (D): C 177.991 177.991 177.695 0.296 RESID 119 (D): CA 56.906 56.906 57.181 -0.275 RESID 119 (D): CB 40.937 40.937 40.620 0.317 RESID 119 (D): H 8.730 8.730 8.793 -0.063 RESID 120 (A): N 122.818 122.818 118.936 3.882 RESID 120 (A): HA 4.178 4.178 4.322 -0.144 RESID 120 (A): C 178.787 178.787 178.128 0.659 RESID 120 (A): CA 53.891 53.891 53.655 0.236 RESID 120 (A): CB 18.471 18.471 18.804 -0.333 RESID 120 (A): H 8.033 8.033 8.354 -0.321 RESID 121 (N): N 116.085 116.085 117.210 -1.125 RESID 121 (N): HA 4.634 4.634 4.764 -0.130 RESID 121 (N): C 176.235 176.235 177.112 -0.877 RESID 121 (N): CA 54.496 54.496 54.534 -0.038 RESID 121 (N): CB 38.889 38.889 39.609 -0.720 RESID 121 (N): H 8.128 8.128 8.017 0.111 RESID 122 (V): N 117.803 117.803 119.618 -1.815 RESID 122 (V): HA 3.962 3.962 4.067 -0.105 RESID 122 (V): C 176.973 176.973 177.417 -0.444 RESID 122 (V): CA 63.916 63.916 63.925 -0.009 RESID 122 (V): CB 32.895 32.895 32.779 0.116 RESID 122 (V): H 8.262 8.262 8.316 -0.054 RESID 123 (G): N 110.472 110.472 106.821 3.651 RESID 123 (G): C 174.107 174.107 174.117 -0.010 RESID 123 (G): CA 45.401 45.401 45.834 -0.433 RESID 123 (G): H 8.172 8.172 7.928 0.244 RESID 124 (S): N 113.065 113.065 116.148 -3.083 RESID 124 (S): HA 4.529 4.529 4.319 0.210 RESID 124 (S): C 174.664 174.664 174.818 -0.154 RESID 124 (S): CA 58.981 58.981 58.753 0.228 RESID 124 (S): CB 64.492 64.492 63.709 0.783 RESID 124 (S): H 8.139 8.139 7.995 0.144 RESID 125 (D): N 121.312 121.312 122.339 -1.027 RESID 125 (D): HA 4.707 4.707 4.440 0.267 RESID 125 (D): C 177.029 177.029 176.591 0.438 RESID 125 (D): CA 54.232 54.232 54.645 -0.413 RESID 125 (D): CB 40.878 40.878 41.555 -0.677 RESID 125 (D): H 8.146 8.146 8.505 -0.359 RESID 126 (V): N 123.444 123.444 117.935 5.509 RESID 126 (V): HA 3.826 3.826 3.852 -0.026 RESID 126 (V): C 177.304 177.304 177.593 -0.289 RESID 126 (V): CA 65.899 65.899 64.811 1.088 RESID 126 (V): CB 32.222 32.222 31.725 0.497 RESID 126 (V): H 8.474 8.474 8.162 0.312 RESID 127 (E): N 120.874 120.874 120.303 0.571 RESID 127 (E): HA 3.933 3.933 4.208 -0.275 RESID 127 (E): CA 58.660 58.660 58.760 -0.100 RESID 127 (E): CB 29.080 29.080 30.000 -0.920 RESID 127 (E): H 8.504 8.504 8.450 0.054 RESID 128 (H): HA 4.749 4.749 4.893 -0.144 RESID 128 (H): C 174.898 174.898 174.795 0.103 RESID 128 (H): CA 56.448 56.448 54.896 1.552 RESID 128 (H): CB 29.045 29.045 29.375 -0.330 RESID 129 (Y): N 122.615 122.615 122.296 0.319 RESID 129 (Y): HA 4.000 4.000 4.405 -0.405 RESID 129 (Y): C 178.544 178.544 176.906 1.638 RESID 129 (Y): CA 62.108 62.108 61.337 0.771 RESID 129 (Y): CB 39.542 39.542 38.791 0.751 RESID 129 (Y): H 8.118 8.118 8.068 0.050 RESID 130 (L): N 116.037 116.037 117.427 -1.390 RESID 130 (L): HA 4.349 4.349 4.280 0.069 RESID 130 (L): C 179.368 179.368 179.052 0.316 RESID 130 (L): CA 58.816 58.816 57.702 1.114 RESID 130 (L): CB 41.369 41.369 40.985 0.384 RESID 130 (L): H 9.092 9.092 8.561 0.531 RESID 131 (T): N 113.629 113.629 109.272 4.357 RESID 131 (T): HA 4.007 4.007 4.232 -0.225 RESID 131 (T): C 177.255 177.255 176.396 0.859 RESID 131 (T): CA 66.505 66.505 64.702 1.803 RESID 131 (T): CB 68.052 68.052 68.382 -0.330 RESID 131 (T): H 8.129 8.129 8.007 0.122 RESID 132 (R): N 124.720 124.720 121.629 3.091 RESID 132 (R): HA 4.116 4.116 4.306 -0.190 RESID 132 (R): C 178.921 178.921 176.486 2.435 RESID 132 (R): CA 60.037 60.037 57.773 2.264 RESID 132 (R): CB 30.274 30.274 30.176 0.098 RESID 132 (R): H 8.187 8.187 8.220 -0.033 RESID 133 (W): N 120.307 120.307 118.739 1.568 RESID 133 (W): HA 4.227 4.227 4.428 -0.201 RESID 133 (W): C 177.823 177.823 176.898 0.925 RESID 133 (W): CA 62.470 62.470 59.314 3.156 RESID 133 (W): CB 28.755 28.755 30.068 -1.313 RESID 133 (W): H 9.167 9.167 8.215 0.952 RESID 134 (I): N 117.595 117.595 120.287 -2.692 RESID 134 (I): HA 3.583 3.583 3.300 0.283 RESID 134 (I): C 176.333 176.333 176.855 -0.522 RESID 134 (I): CA 60.708 60.708 63.533 -2.825 RESID 134 (I): CB 37.133 37.133 37.977 -0.845 RESID 134 (I): H 9.000 9.000 7.586 1.414 RESID 135 (S): N 116.548 116.548 113.314 3.234 RESID 135 (S): HA 3.931 3.931 3.817 0.114 RESID 135 (S): C 174.339 174.339 175.187 -0.848 RESID 135 (S): CA 62.535 62.535 59.280 3.255 RESID 135 (S): CB 62.820 62.820 62.520 0.299 RESID 135 (S): H 7.592 7.592 7.544 0.048 RESID 136 (L): N 119.693 119.693 120.930 -1.237 RESID 136 (L): HA 4.197 4.197 4.311 -0.114 RESID 136 (L): C 178.376 178.376 177.010 1.366 RESID 136 (L): CA 57.116 57.116 57.092 0.024 RESID 136 (L): CB 42.988 42.988 42.623 0.365 RESID 136 (L): H 7.247 7.247 7.360 -0.113 RESID 137 (Y): N 116.295 116.295 116.537 -0.242 RESID 137 (Y): HA 3.644 3.644 4.080 -0.436 RESID 137 (Y): C 178.142 178.142 177.253 0.889 RESID 137 (Y): CA 61.396 61.396 57.852 3.545 RESID 137 (Y): CB 37.907 37.907 38.233 -0.326 RESID 137 (Y): H 8.057 8.057 7.428 0.629 RESID 138 (I): N 117.755 117.755 121.345 -3.590 RESID 138 (I): HA 3.818 3.818 2.413 1.405 RESID 138 (I): C 176.943 176.943 177.164 -0.221 RESID 138 (I): CA 61.684 61.684 62.450 -0.766 RESID 138 (I): CB 36.768 36.768 36.439 0.329 RESID 138 (I): H 8.371 8.371 7.465 0.906 RESID 139 (R): N 118.103 118.103 117.985 0.118 RESID 139 (R): HA 4.075 4.075 4.251 -0.176 RESID 139 (R): C 176.776 176.776 177.759 -0.983 RESID 139 (R): CA 57.529 57.529 58.804 -1.275 RESID 139 (R): CB 29.841 29.841 29.896 -0.055 RESID 139 (R): H 6.762 6.762 7.803 -1.041 RESID 140 (I): N 117.603 117.603 117.791 -0.188 RESID 140 (I): HA 3.771 3.771 3.996 -0.225 RESID 140 (I): C 176.448 176.448 177.111 -0.663 RESID 140 (I): CA 63.370 63.370 63.950 -0.580 RESID 140 (I): CB 38.819 38.819 37.837 0.982 RESID 140 (I): H 7.056 7.056 8.304 -1.248 RESID 141 (F): N 114.969 114.969 117.911 -2.942 RESID 141 (F): HA 4.394 4.394 4.629 -0.235 RESID 141 (F): C 175.503 175.503 176.001 -0.498 RESID 141 (F): CA 58.126 58.126 58.824 -0.698 RESID 141 (F): CB 40.438 40.438 40.958 -0.520 RESID 141 (F): H 7.287 7.287 7.841 -0.554 RESID 142 (D): N 116.492 116.492 118.878 -2.386 RESID 142 (D): HA 4.745 4.745 4.935 -0.190 RESID 142 (D): C 175.131 175.131 175.175 -0.044 RESID 142 (D): CA 54.013 54.013 53.697 0.316 RESID 142 (D): CB 42.996 42.996 43.198 -0.202 RESID 142 (D): H 7.697 7.697 8.110 -0.413 RESID 143 (L): N 126.435 126.435 126.114 0.321 RESID 143 (L): HA 4.186 4.186 4.445 -0.259 RESID 143 (L): C 177.297 177.297 177.030 0.267 RESID 143 (L): CA 56.940 56.940 55.609 1.331 RESID 143 (L): CB 42.609 42.609 42.303 0.306 RESID 143 (L): H 8.790 8.790 8.820 -0.030 RESID 144 (N): N 114.711 114.711 117.485 -2.774 RESID 144 (N): HA 4.823 4.823 4.797 0.026 RESID 144 (N): C 174.879 174.879 174.231 0.648 RESID 144 (N): CA 53.151 53.151 53.979 -0.828 RESID 144 (N): CB 39.695 39.695 39.974 -0.279 RESID 144 (N): H 8.569 8.569 8.425 0.144 RESID 145 (F): N 121.472 121.472 121.781 -0.309 RESID 145 (F): HA 4.509 4.509 4.491 0.018 RESID 145 (F): C 173.397 173.397 174.002 -0.605 RESID 145 (F): CA 57.895 57.895 55.831 2.064 RESID 145 (F): CB 38.987 38.987 38.215 0.772 RESID 145 (F): H 7.214 7.214 7.922 -0.708 RESID 146 (V): N 128.813 128.813 126.202 2.611 RESID 146 (V): HA 4.072 4.072 4.490 -0.418 RESID 146 (V): CA 58.698 58.698 57.652 1.046 RESID 146 (V): CB 33.469 33.469 30.737 2.732 RESID 146 (V): H 7.666 7.666 8.207 -0.541 N HA C CA CB H RESID 2 (L): -1.066 0.252 -0.090 -1.092 1.377 0.975 RESID 3 (T): 1.450 -0.339 -2.090 0.279 0.916 0.640 RESID 4 (L): 1.399 -0.589 ----- 0.485 0.098 0.178 RESID 5 (P): ----- -0.057 2.129 1.253 -0.069 ----- RESID 6 (E): 0.804 -0.267 1.224 1.062 0.027 -0.857 RESID 7 (Y): 2.259 -0.576 -0.671 1.618 -1.568 0.466 RESID 8 (N): -0.729 0.332 1.206 0.138 0.530 0.115 RESID 9 (E): 0.996 -0.046 0.965 -0.063 0.305 -0.506 RESID 10 (Q): -0.065 -0.111 1.403 1.968 1.417 -0.174 RESID 11 (I): 1.959 0.095 ----- -2.158 -1.246 0.599 RESID 12 (P): ----- -0.228 2.505 2.487 0.046 ----- RESID 13 (N): -1.271 -0.128 1.173 0.863 -0.366 -0.037 RESID 14 (V): 0.196 -0.114 -0.472 0.583 -0.307 0.110 RESID 15 (R): 2.763 -0.365 0.637 1.253 0.228 1.214 RESID 16 (S): -2.694 -0.117 0.454 0.741 -0.314 0.408 RESID 17 (L): 1.567 -0.070 0.273 0.869 1.486 0.030 RESID 18 (L): -4.631 -0.133 -0.562 -0.376 1.050 0.279 RESID 19 (T): -0.117 0.052 -0.424 0.436 1.280 -0.256 RESID 20 (K): -0.823 0.181 -0.678 0.229 0.058 -0.730 RESID 21 (W): 1.477 0.964 -0.283 -2.537 0.616 0.398 RESID 22 (A): 4.034 -0.013 0.225 1.829 -0.175 0.998 RESID 23 (K): -4.706 -0.057 -0.326 -0.582 1.179 -2.301 RESID 24 (V): 0.229 -0.499 -0.355 2.374 1.682 0.317 RESID 25 (E): -1.661 0.093 -0.003 0.146 0.247 0.131 RESID 26 (R): -1.993 -0.042 -0.738 1.380 1.002 -0.020 RESID 27 (I): -2.171 0.163 -0.513 0.086 0.770 0.259 RESID 28 (Q): -2.341 0.059 0.829 -0.492 -0.161 0.685 RESID 29 (D): 3.441 -0.015 0.562 3.029 -2.631 0.238 RESID 30 (V): 0.402 -0.027 1.195 -0.548 0.583 -0.215 RESID 31 (Q): -0.725 -0.161 1.241 1.065 -0.091 -0.091 RESID 32 (D): -0.677 0.441 2.170 0.499 1.528 0.738 RESID 33 (G): 4.304 ----- -0.457 1.504 ----- 0.391 RESID 34 (L): -0.020 0.486 0.298 -1.593 2.274 0.424 RESID 35 (Q): -1.484 -0.385 0.210 0.668 0.499 0.624 RESID 36 (L): 0.148 0.541 -0.878 1.334 0.271 1.601 RESID 37 (D): 2.259 0.540 0.015 -0.038 -0.338 0.370 RESID 38 (V): -1.736 0.363 -0.454 -1.939 2.547 1.142 RESID 39 (R): 2.204 0.067 -0.872 -0.620 -1.173 0.493 RESID 40 (L): 5.008 -0.122 -0.541 1.004 1.257 -0.609 RESID 41 (K): -4.780 0.137 ----- -1.159 1.003 0.583 RESID 42 (T): ----- -0.238 0.886 1.148 -0.393 ----- RESID 43 (D): -1.838 -0.258 1.915 -0.912 0.566 -0.281 RESID 44 (T): 0.528 0.508 -0.904 0.720 0.567 -0.582 RESID 45 (L): 1.793 -0.043 -0.035 -0.546 0.467 0.946 RESID 46 (L): -0.304 -0.354 -1.934 0.555 0.830 0.391 RESID 47 (E): 4.340 0.415 -0.903 -1.385 0.674 0.756 RESID 48 (L): 4.060 0.147 -0.682 0.629 1.753 1.442 RESID 49 (H): -0.012 -0.120 -0.518 2.319 2.559 0.377 RESID 50 (I): -2.918 0.831 1.228 0.247 1.170 0.725 RESID 51 (Y): 1.254 0.084 -2.349 0.259 0.324 1.365 RESID 52 (Y): -5.399 -0.421 -0.244 -0.982 0.038 -0.359 RESID 53 (D): 4.594 -0.106 0.570 1.224 -0.647 -0.211 RESID 54 (H): 1.250 -0.339 0.362 2.164 2.187 -0.161 RESID 55 (V): 0.841 -0.215 0.926 -0.381 -0.643 -0.099 RESID 56 (Y): 1.722 -0.381 -0.294 1.563 -0.416 0.096 RESID 57 (H): 0.169 -0.450 -0.191 -0.767 -2.018 0.171 RESID 58 (V): -6.099 0.067 ----- -1.938 0.697 -0.873 RESID 59 (P): ----- 0.061 -0.795 -0.030 -1.686 ----- RESID 60 (S): 1.908 0.322 ----- 1.746 1.821 0.786 RESID 61 (I): ----- 1.388 2.143 -1.101 0.300 ----- RESID 62 (K): -3.243 0.463 -0.075 -1.139 0.125 0.717 RESID 63 (F): -6.904 0.760 -0.420 1.589 -0.085 1.351 RESID 64 (R): -1.650 -0.141 -0.814 0.704 0.519 0.986 RESID 65 (L): -1.195 0.863 -2.278 -1.060 3.460 0.195 RESID 66 (W): -2.539 0.094 0.269 -1.182 -0.639 0.634 RESID 67 (S): 1.798 0.270 0.323 -0.192 1.299 0.587 RESID 68 (L): -3.816 0.222 -0.411 -1.467 0.841 -0.483 RESID 69 (D): -1.145 -0.195 0.551 0.937 -1.543 0.608 RESID 70 (T): -0.140 0.066 -0.426 0.267 1.316 0.064 RESID 71 (E): 1.860 0.152 -0.823 -1.729 0.849 -0.235 RESID 72 (E): 2.328 -0.270 0.245 0.949 -0.751 0.269 RESID 73 (D): -1.607 0.184 0.552 -0.656 2.101 -0.216 RESID 74 (I): 8.209 -0.066 -0.059 0.346 0.017 0.115 RESID 75 (S): 3.931 0.489 0.402 0.139 1.535 0.195 RESID 76 (S): 2.579 -0.123 -0.118 -0.846 0.247 0.605 RESID 77 (L): 9.129 -0.021 1.954 0.621 -1.396 -0.301 RESID 78 (R): 2.208 0.183 0.658 -0.251 -0.277 0.962 RESID 79 (L): 3.031 -0.289 1.612 0.624 0.105 0.282 RESID 80 (L): 1.062 -0.235 0.241 0.783 -1.333 0.030 RESID 81 (T): 5.970 -0.416 -0.314 -0.336 0.372 0.538 RESID 82 (L): 0.977 -0.093 1.349 0.553 0.821 0.038 RESID 83 (S): 2.638 0.050 -0.922 -0.417 1.559 0.556 RESID 84 (D): -0.929 -0.088 -0.500 1.062 1.776 0.252 RESID 85 (S): -2.466 -0.047 1.871 0.646 -0.497 -0.124 RESID 86 (E): 4.234 -0.137 2.762 1.399 0.978 0.198 RESID 87 (L): 1.020 -0.004 0.141 0.478 0.515 0.917 RESID 88 (R): -2.692 0.152 -1.435 0.155 0.602 -0.367 RESID 89 (S): -0.777 0.308 -0.574 -0.943 0.734 0.032 RESID 90 (I): 3.046 0.153 -0.716 0.790 1.958 -0.455 RESID 91 (L): 0.054 0.400 -1.056 -1.676 1.090 0.165 RESID 92 (N): 0.177 0.073 0.311 -0.836 -1.303 0.389 RESID 93 (L): -2.995 -0.554 -1.044 0.785 0.645 -0.485 RESID 94 (G): -1.875 ----- 0.339 0.170 ----- 0.054 RESID 95 (T): -0.533 -0.266 0.292 0.511 -1.414 0.567 RESID 96 (F): 0.946 0.222 -0.950 -0.768 -0.765 0.119 RESID 97 (S): 0.034 0.088 0.220 -0.205 -0.046 0.369 RESID 98 (V): -0.572 0.917 0.715 -2.360 -0.744 0.214 RESID 99 (T): 0.955 0.120 -0.032 -1.255 1.661 0.472 RESID 100 (L): -1.540 0.380 1.113 0.242 0.208 0.151 RESID 101 (S): -2.655 -0.101 0.988 0.452 -0.836 -0.226 RESID 102 (T): 0.134 0.684 0.511 0.628 -1.571 0.413 RESID 103 (D): 1.633 -0.147 -1.367 -0.767 -0.252 0.662 RESID 104 (M): 2.659 -0.009 0.503 -1.018 -0.276 -0.069 RESID 105 (E): 0.639 0.040 0.589 1.082 -0.045 0.294 RESID 106 (M): 1.399 0.234 0.390 -0.933 0.225 0.390 RESID 107 (K): -0.491 -0.182 -0.252 0.520 -2.247 0.123 RESID 108 (S): -1.903 -0.038 0.841 -0.184 0.426 0.326 RESID 109 (V): 0.702 0.236 0.733 2.238 -0.844 -0.352 RESID 110 (Y): 2.068 -0.486 0.943 2.749 3.342 0.278 RESID 111 (Y): -1.353 0.171 0.838 0.778 -0.524 -0.151 RESID 112 (Y): -2.717 -0.149 0.518 0.604 0.849 0.222 RESID 113 (I): -3.683 0.819 0.193 -1.853 -1.390 0.191 RESID 114 (N): 3.125 0.120 1.248 0.338 -0.136 0.756 RESID 115 (N): 0.025 -0.054 3.174 -0.091 0.717 0.025 RESID 116 (C): 4.005 -0.250 0.763 1.394 -0.544 0.286 RESID 117 (D): -1.199 0.223 0.565 0.436 1.201 0.260 RESID 118 (T): 0.617 0.096 -0.047 -0.161 -0.114 -0.083 RESID 119 (D): -0.752 -0.092 0.296 -0.275 0.317 -0.063 RESID 120 (A): 3.882 -0.144 0.659 0.236 -0.333 -0.321 RESID 121 (N): -1.125 -0.130 -0.877 -0.038 -0.720 0.111 RESID 122 (V): -1.815 -0.105 -0.444 -0.009 0.116 -0.054 RESID 123 (G): 3.651 ----- -0.010 -0.433 ----- 0.244 RESID 124 (S): -3.083 0.210 -0.154 0.228 0.783 0.144 RESID 125 (D): -1.027 0.267 0.438 -0.413 -0.677 -0.359 RESID 126 (V): 5.509 -0.026 -0.289 1.088 0.497 0.312 RESID 127 (E): 0.571 -0.275 ----- -0.100 -0.920 0.054 RESID 128 (H): ----- -0.144 0.103 1.552 -0.330 ----- RESID 129 (Y): 0.319 -0.405 1.638 0.771 0.751 0.050 RESID 130 (L): -1.390 0.069 0.316 1.114 0.384 0.531 RESID 131 (T): 4.357 -0.225 0.859 1.803 -0.330 0.122 RESID 132 (R): 3.091 -0.190 2.435 2.264 0.098 -0.033 RESID 133 (W): 1.568 -0.201 0.925 3.156 -1.313 0.952 RESID 134 (I): -2.692 0.283 -0.522 -2.825 -0.845 1.414 RESID 135 (S): 3.234 0.114 -0.848 3.255 0.299 0.048 RESID 136 (L): -1.237 -0.114 1.366 0.024 0.365 -0.113 RESID 137 (Y): -0.242 -0.436 0.889 3.545 -0.326 0.629 RESID 138 (I): -3.590 1.405 -0.221 -0.766 0.329 0.906 RESID 139 (R): 0.118 -0.176 -0.983 -1.275 -0.055 -1.041 RESID 140 (I): -0.188 -0.225 -0.663 -0.580 0.982 -1.248 RESID 141 (F): -2.942 -0.235 -0.498 -0.698 -0.520 -0.554 RESID 142 (D): -2.386 -0.190 -0.044 0.316 -0.202 -0.413 RESID 143 (L): 0.321 -0.259 0.267 1.331 0.306 -0.030 RESID 144 (N): -2.774 0.026 0.648 -0.828 -0.279 0.144 RESID 145 (F): -0.309 0.018 -0.605 2.064 0.772 -0.708 RESID 146 (V): 2.611 -0.418 ----- 1.046 2.732 -0.541 DATA CS_STAT_INFO N RMS: 2.670 ppm Count: 140 Average Difference: -0.259 +/- 2.667 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 149 Average Difference: -0.036 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 139 Average Difference: -0.183 +/- 0.980 ppm DATA CS_STAT_INFO CA RMS: 1.235 ppm Count: 146 Average Difference: -0.269 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.095 ppm Count: 143 Average Difference: -0.271 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 140 Average Difference: -0.190 +/- 0.552 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 119.961 1.500 RESID 1 (M): HA 4.581 4.581 4.663 -0.082 RESID 1 (M): C 175.184 175.184 175.803 -0.619 RESID 1 (M): CA 55.447 55.447 55.074 0.373 RESID 1 (M): CB 34.107 34.107 33.734 0.373 RESID 1 (M): H 8.431 8.431 8.427 0.004 RESID 2 (L): N 123.575 123.575 123.887 -0.312 RESID 2 (L): HA 4.470 4.470 4.248 0.222 RESID 2 (L): C 176.479 176.479 176.628 -0.149 RESID 2 (L): CA 54.544 54.544 55.733 -1.189 RESID 2 (L): CB 43.200 43.200 41.894 1.306 RESID 2 (L): H 8.678 8.678 7.671 1.007 RESID 3 (T): N 119.326 119.326 117.438 1.888 RESID 3 (T): HA 4.398 4.398 4.742 -0.344 RESID 3 (T): C 173.920 173.920 175.760 -1.840 RESID 3 (T): CA 61.025 61.025 60.371 0.654 RESID 3 (T): CB 71.090 71.090 70.209 0.881 RESID 3 (T): H 8.541 8.541 7.761 0.780 RESID 4 (L): N 122.107 122.107 120.698 1.409 RESID 4 (L): HA 3.288 3.288 3.726 -0.438 RESID 4 (L): CA 59.092 59.092 58.536 0.555 RESID 4 (L): CB 38.806 38.806 38.766 0.040 RESID 4 (L): H 8.777 8.777 8.568 0.209 RESID 5 (P): HA 4.346 4.346 4.393 -0.047 RESID 5 (P): C 179.812 179.812 177.658 2.154 RESID 5 (P): CA 66.260 66.260 64.975 1.285 RESID 5 (P): CB 31.059 31.059 31.142 -0.083 RESID 6 (E): N 117.744 117.744 117.346 0.398 RESID 6 (E): HA 4.026 4.026 4.235 -0.209 RESID 6 (E): C 178.359 178.359 177.448 0.911 RESID 6 (E): CA 59.103 59.103 58.440 0.663 RESID 6 (E): CB 30.270 30.270 30.300 -0.030 RESID 6 (E): H 7.088 7.088 7.882 -0.794 RESID 7 (Y): N 120.825 120.825 119.617 1.208 RESID 7 (Y): HA 3.895 3.895 4.372 -0.477 RESID 7 (Y): C 176.641 176.641 177.552 -0.911 RESID 7 (Y): CA 61.519 61.519 60.192 1.327 RESID 7 (Y): CB 37.727 37.727 38.949 -1.222 RESID 7 (Y): H 8.310 8.310 7.981 0.329 RESID 8 (N): N 118.086 118.086 118.640 -0.554 RESID 8 (N): HA 4.318 4.318 3.980 0.338 RESID 8 (N): C 179.060 179.060 177.235 1.825 RESID 8 (N): CA 55.774 55.774 55.447 0.327 RESID 8 (N): CB 38.309 38.309 37.758 0.551 RESID 8 (N): H 8.791 8.791 8.606 0.185 RESID 9 (E): N 120.057 120.057 118.821 1.236 RESID 9 (E): HA 4.113 4.113 4.242 -0.129 RESID 9 (E): C 177.853 177.853 177.153 0.700 RESID 9 (E): CA 58.506 58.506 58.464 0.042 RESID 9 (E): CB 29.641 29.641 29.679 -0.038 RESID 9 (E): H 8.013 8.013 8.400 -0.387 RESID 10 (Q): N 116.468 116.468 117.299 -0.831 RESID 10 (Q): HA 4.450 4.450 4.506 -0.056 RESID 10 (Q): C 177.470 177.470 176.336 1.134 RESID 10 (Q): CA 56.997 56.997 55.738 1.259 RESID 10 (Q): CB 30.725 30.725 28.878 1.847 RESID 10 (Q): H 7.488 7.488 7.731 -0.243 RESID 11 (I): N 124.393 124.393 122.040 2.353 RESID 11 (I): HA 3.828 3.828 3.716 0.112 RESID 11 (I): CA 63.506 63.506 65.887 -2.381 RESID 11 (I): CB 34.258 34.258 35.157 -0.899 RESID 11 (I): H 7.605 7.605 6.941 0.664 RESID 12 (P): HA 4.237 4.237 4.514 -0.277 RESID 12 (P): C 179.113 179.113 177.007 2.106 RESID 12 (P): CA 66.427 66.427 64.543 1.884 RESID 12 (P): CB 31.077 31.077 30.794 0.283 RESID 13 (N): N 115.499 115.499 117.487 -1.988 RESID 13 (N): HA 4.592 4.592 4.755 -0.163 RESID 13 (N): C 178.208 178.208 177.216 0.992 RESID 13 (N): CA 55.791 55.791 54.782 1.009 RESID 13 (N): CB 38.044 38.044 38.715 -0.671 RESID 13 (N): H 7.793 7.793 8.124 -0.331 RESID 14 (V): N 121.205 121.205 121.389 -0.184 RESID 14 (V): HA 3.700 3.700 3.775 -0.075 RESID 14 (V): C 176.999 176.999 177.676 -0.677 RESID 14 (V): CA 66.544 66.544 66.955 -0.411 RESID 14 (V): CB 31.425 31.425 31.639 -0.214 RESID 14 (V): H 7.704 7.704 8.032 -0.328 RESID 15 (R): N 121.067 121.067 119.136 1.931 RESID 15 (R): HA 3.714 3.714 4.142 -0.428 RESID 15 (R): C 178.150 178.150 178.333 -0.183 RESID 15 (R): CA 60.520 60.520 59.644 0.876 RESID 15 (R): CB 30.215 30.215 29.510 0.705 RESID 15 (R): H 8.855 8.855 7.848 1.007 RESID 16 (S): N 112.741 112.741 115.698 -2.957 RESID 16 (S): HA 4.245 4.245 4.276 -0.031 RESID 16 (S): C 177.177 177.177 175.840 1.337 RESID 16 (S): CA 61.756 61.756 61.188 0.568 RESID 16 (S): CB 62.785 62.785 62.863 -0.078 RESID 16 (S): H 7.987 7.987 7.779 0.208 RESID 17 (L): N 122.703 122.703 117.082 5.621 RESID 17 (L): HA 4.257 4.257 4.538 -0.281 RESID 17 (L): C 179.350 179.350 179.050 0.300 RESID 17 (L): CA 58.484 58.484 57.043 1.441 RESID 17 (L): CB 42.475 42.475 41.224 1.251 RESID 17 (L): H 7.728 7.728 7.426 0.302 RESID 18 (L): N 116.536 116.536 122.628 -6.092 RESID 18 (L): HA 4.231 4.231 4.481 -0.250 RESID 18 (L): C 178.556 178.556 178.685 -0.129 RESID 18 (L): CA 57.275 57.275 57.834 -0.559 RESID 18 (L): CB 41.716 41.716 41.139 0.577 RESID 18 (L): H 8.367 8.367 8.869 -0.502 RESID 19 (T): N 111.172 111.172 110.446 0.726 RESID 19 (T): HA 4.072 4.072 4.006 0.066 RESID 19 (T): C 175.433 175.433 175.770 -0.337 RESID 19 (T): CA 65.421 65.421 65.221 0.200 RESID 19 (T): CB 69.541 69.541 68.293 1.248 RESID 19 (T): H 7.926 7.926 8.264 -0.338 RESID 20 (K): N 117.696 117.696 119.683 -1.987 RESID 20 (K): HA 4.351 4.351 4.041 0.310 RESID 20 (K): C 176.229 176.229 177.223 -0.994 RESID 20 (K): CA 56.514 56.514 56.957 -0.443 RESID 20 (K): CB 32.349 32.349 32.278 0.071 RESID 20 (K): H 7.350 7.350 7.593 -0.243 RESID 21 (W): N 123.258 123.258 121.636 1.622 RESID 21 (W): HA 4.768 4.768 3.828 0.940 RESID 21 (W): C 177.333 177.333 176.524 0.809 RESID 21 (W): CA 54.466 54.466 57.186 -2.720 RESID 21 (W): CB 28.882 28.882 28.823 0.059 RESID 21 (W): H 7.710 7.710 7.332 0.378 RESID 22 (A): N 133.336 133.336 128.418 4.918 RESID 22 (A): HA 4.146 4.146 4.292 -0.146 RESID 22 (A): C 177.467 177.467 177.172 0.295 RESID 22 (A): CA 54.855 54.855 52.779 2.076 RESID 22 (A): CB 18.964 18.964 19.470 -0.506 RESID 22 (A): H 9.658 9.658 9.047 0.611 RESID 23 (K): N 111.352 111.352 117.010 -5.658 RESID 23 (K): HA 4.000 4.000 4.093 -0.093 RESID 23 (K): C 175.467 175.467 175.709 -0.242 RESID 23 (K): CA 56.522 56.522 56.478 0.044 RESID 23 (K): CB 33.306 33.306 32.660 0.646 RESID 23 (K): H 5.756 5.756 7.723 -1.967 RESID 24 (V): N 119.937 119.937 118.242 1.695 RESID 24 (V): HA 3.378 3.378 3.567 -0.189 RESID 24 (V): C 175.634 175.634 175.869 -0.235 RESID 24 (V): CA 64.463 64.463 63.454 1.009 RESID 24 (V): CB 32.021 32.021 31.076 0.945 RESID 24 (V): H 7.179 7.179 7.200 -0.021 RESID 25 (E): N 127.218 127.218 127.754 -0.536 RESID 25 (E): HA 4.408 4.408 4.342 0.066 RESID 25 (E): C 176.448 176.448 176.443 0.005 RESID 25 (E): CA 56.976 56.976 56.472 0.504 RESID 25 (E): CB 31.406 31.406 31.910 -0.504 RESID 25 (E): H 9.017 9.017 8.606 0.411 RESID 26 (R): N 117.397 117.397 120.200 -2.803 RESID 26 (R): HA 4.527 4.527 4.578 -0.051 RESID 26 (R): C 173.508 173.508 173.923 -0.415 RESID 26 (R): CA 56.216 56.216 54.662 1.554 RESID 26 (R): CB 33.963 33.963 33.505 0.458 RESID 26 (R): H 7.521 7.521 7.473 0.048 RESID 27 (I): N 123.297 123.297 123.336 -0.039 RESID 27 (I): HA 4.681 4.681 4.369 0.312 RESID 27 (I): C 173.872 173.872 174.340 -0.468 RESID 27 (I): CA 61.090 61.090 60.603 0.487 RESID 27 (I): CB 40.685 40.685 39.350 1.335 RESID 27 (I): H 8.662 8.662 8.400 0.262 RESID 28 (Q): N 125.810 125.810 127.726 -1.916 RESID 28 (Q): HA 4.752 4.752 4.737 0.015 RESID 28 (Q): C 174.329 174.329 173.871 0.458 RESID 28 (Q): CA 54.069 54.069 54.107 -0.038 RESID 28 (Q): CB 32.942 32.942 33.301 -0.359 RESID 28 (Q): H 9.282 9.282 8.787 0.495 RESID 29 (D): N 125.001 125.001 121.487 3.514 RESID 29 (D): HA 4.886 4.886 4.856 0.030 RESID 29 (D): C 175.522 175.522 174.876 0.646 RESID 29 (D): CA 55.456 55.456 52.609 2.847 RESID 29 (D): CB 41.323 41.323 43.726 -2.403 RESID 29 (D): H 8.666 8.666 8.468 0.198 RESID 30 (V): N 116.978 116.978 113.311 3.667 RESID 30 (V): HA 4.644 4.644 4.583 0.061 RESID 30 (V): C 175.448 175.448 174.424 1.024 RESID 30 (V): CA 59.178 59.178 59.439 -0.261 RESID 30 (V): CB 35.124 35.124 34.622 0.502 RESID 30 (V): H 7.784 7.784 8.250 -0.466 RESID 31 (Q): N 121.763 121.763 122.505 -0.742 RESID 31 (Q): HA 4.033 4.033 4.171 -0.138 RESID 31 (Q): C 176.620 176.620 175.626 0.994 RESID 31 (Q): CA 58.183 58.183 57.262 0.921 RESID 31 (Q): CB 28.042 28.042 28.141 -0.099 RESID 31 (Q): H 8.515 8.515 8.619 -0.104 RESID 32 (D): N 121.199 121.199 121.542 -0.343 RESID 32 (D): HA 4.975 4.975 4.609 0.366 RESID 32 (D): C 176.998 176.998 174.807 2.191 RESID 32 (D): CA 55.528 55.528 55.150 0.378 RESID 32 (D): CB 40.659 40.659 39.031 1.628 RESID 32 (D): H 9.134 9.134 8.421 0.713 RESID 33 (G): N 106.691 106.691 102.523 4.168 RESID 33 (G): C 171.453 171.453 171.882 -0.429 RESID 33 (G): CA 47.365 47.365 45.882 1.483 RESID 33 (G): H 8.104 8.104 7.763 0.341 RESID 34 (L): N 119.801 119.801 119.736 0.065 RESID 34 (L): HA 5.283 5.283 4.722 0.561 RESID 34 (L): C 174.568 174.568 173.861 0.707 RESID 34 (L): CA 53.568 53.568 55.132 -1.564 RESID 34 (L): CB 49.272 49.272 47.033 2.239 RESID 34 (L): H 8.491 8.491 8.079 0.412 RESID 35 (Q): N 121.349 121.349 122.300 -0.951 RESID 35 (Q): HA 5.217 5.217 5.364 -0.147 RESID 35 (Q): C 174.530 174.530 174.075 0.455 RESID 35 (Q): CA 54.764 54.764 54.099 0.665 RESID 35 (Q): CB 31.480 31.480 31.373 0.107 RESID 35 (Q): H 8.992 8.992 8.885 0.107 RESID 36 (L): N 126.882 126.882 127.434 -0.552 RESID 36 (L): HA 5.358 5.358 4.871 0.487 RESID 36 (L): C 174.519 174.519 175.556 -1.037 RESID 36 (L): CA 54.931 54.931 53.701 1.230 RESID 36 (L): CB 45.251 45.251 44.621 0.630 RESID 36 (L): H 9.826 9.826 8.772 1.054 RESID 37 (D): N 122.748 122.748 123.514 -0.766 RESID 37 (D): HA 5.449 5.449 4.910 0.539 RESID 37 (D): C 175.197 175.197 175.169 0.028 RESID 37 (D): CA 53.379 53.379 53.216 0.163 RESID 37 (D): CB 42.062 42.062 41.019 1.043 RESID 37 (D): H 8.556 8.556 8.046 0.510 RESID 38 (V): N 124.835 124.835 123.057 1.778 RESID 38 (V): HA 4.141 4.141 3.678 0.463 RESID 38 (V): C 174.081 174.081 175.326 -1.245 RESID 38 (V): CA 60.442 60.442 61.212 -0.770 RESID 38 (V): CB 34.594 34.594 32.089 2.505 RESID 38 (V): H 9.495 9.495 8.439 1.056 RESID 39 (R): N 131.221 131.221 126.815 4.406 RESID 39 (R): HA 4.516 4.516 4.576 -0.060 RESID 39 (R): C 174.144 174.144 175.943 -1.799 RESID 39 (R): CA 53.504 53.504 53.486 0.018 RESID 39 (R): CB 28.119 28.119 28.704 -0.585 RESID 39 (R): H 9.046 9.046 8.002 1.044 RESID 40 (L): N 129.501 129.501 122.005 7.496 RESID 40 (L): HA 4.026 4.026 4.056 -0.030 RESID 40 (L): C 176.934 176.934 177.093 -0.159 RESID 40 (L): CA 57.863 57.863 57.173 0.690 RESID 40 (L): CB 43.748 43.748 42.468 1.280 RESID 40 (L): H 7.786 7.786 8.529 -0.743 RESID 41 (K): N 112.553 112.553 114.780 -2.227 RESID 41 (K): HA 4.694 4.694 4.440 0.254 RESID 41 (K): CA 54.179 54.179 55.360 -1.181 RESID 41 (K): CB 36.003 36.003 35.053 0.949 RESID 41 (K): H 8.313 8.313 7.244 1.069 RESID 42 (T): HA 3.860 3.860 4.148 -0.288 RESID 42 (T): C 174.883 174.883 174.495 0.388 RESID 42 (T): CA 66.494 66.494 64.960 1.534 RESID 42 (T): CB 68.508 68.508 68.706 -0.198 RESID 43 (D): N 114.795 114.795 118.129 -3.334 RESID 43 (D): HA 4.829 4.829 4.944 -0.115 RESID 43 (D): C 176.791 176.791 174.894 1.897 RESID 43 (D): CA 52.921 52.921 53.842 -0.920 RESID 43 (D): CB 42.070 42.070 41.572 0.498 RESID 43 (D): H 7.759 7.759 8.230 -0.471 RESID 44 (T): N 115.323 115.323 116.434 -1.111 RESID 44 (T): HA 5.303 5.303 4.744 0.559 RESID 44 (T): C 171.480 171.480 173.022 -1.542 RESID 44 (T): CA 62.732 62.732 61.637 1.095 RESID 44 (T): CB 72.378 72.378 72.124 0.254 RESID 44 (T): H 7.551 7.551 8.056 -0.505 RESID 45 (L): N 130.323 130.323 125.860 4.463 RESID 45 (L): HA 4.954 4.954 5.070 -0.116 RESID 45 (L): C 174.048 174.048 173.860 0.188 RESID 45 (L): CA 53.357 53.357 53.730 -0.373 RESID 45 (L): CB 45.735 45.735 46.229 -0.494 RESID 45 (L): H 9.590 9.590 8.617 0.973 RESID 46 (L): N 127.468 127.468 128.171 -0.703 RESID 46 (L): HA 5.150 5.150 5.078 0.072 RESID 46 (L): C 173.309 173.309 174.997 -1.688 RESID 46 (L): CA 53.587 53.587 53.426 0.161 RESID 46 (L): CB 45.122 45.122 43.728 1.393 RESID 46 (L): H 9.673 9.673 9.159 0.514 RESID 47 (E): N 131.371 131.371 127.745 3.626 RESID 47 (E): HA 5.222 5.222 4.789 0.433 RESID 47 (E): C 173.970 173.970 174.993 -1.023 RESID 47 (E): CA 54.673 54.673 56.349 -1.676 RESID 47 (E): CB 31.910 31.910 31.046 0.864 RESID 47 (E): H 9.400 9.400 8.504 0.896 RESID 48 (L): N 129.742 129.742 127.212 2.530 RESID 48 (L): HA 4.987 4.987 4.547 0.440 RESID 48 (L): C 174.115 174.115 174.677 -0.562 RESID 48 (L): CA 54.673 54.673 53.849 0.824 RESID 48 (L): CB 45.638 45.638 44.902 0.736 RESID 48 (L): H 9.433 9.433 8.124 1.309 RESID 49 (H): N 126.356 126.356 122.130 4.226 RESID 49 (H): HA 5.420 5.420 5.977 -0.557 RESID 49 (H): C 174.293 174.293 174.361 -0.068 RESID 49 (H): CA 55.626 55.626 53.304 2.322 RESID 49 (H): CB 33.850 33.850 34.070 -0.220 RESID 49 (H): H 9.575 9.575 8.686 0.889 RESID 50 (I): N 123.679 123.679 122.107 1.572 RESID 50 (I): HA 5.246 5.246 4.966 0.280 RESID 50 (I): C 175.021 175.021 173.449 1.572 RESID 50 (I): CA 60.592 60.592 59.057 1.535 RESID 50 (I): CB 40.771 40.771 41.202 -0.431 RESID 50 (I): H 8.991 8.991 8.386 0.605 RESID 51 (Y): N 126.281 126.281 125.715 0.566 RESID 51 (Y): HA 5.471 5.471 5.432 0.039 RESID 51 (Y): C 171.145 171.145 173.488 -2.343 RESID 51 (Y): CA 55.612 55.612 55.229 0.383 RESID 51 (Y): CB 41.121 41.121 40.769 0.352 RESID 51 (Y): H 9.189 9.189 7.777 1.412 RESID 52 (Y): N 120.025 120.025 124.729 -4.704 RESID 52 (Y): HA 3.807 3.807 3.899 -0.092 RESID 52 (Y): C 173.874 173.874 174.241 -0.367 RESID 52 (Y): CA 56.962 56.962 59.242 -2.280 RESID 52 (Y): CB 39.544 39.544 39.078 0.466 RESID 52 (Y): H 7.985 7.985 8.571 -0.586 RESID 53 (D): N 127.411 127.411 125.771 1.640 RESID 53 (D): HA 4.693 4.693 4.918 -0.225 RESID 53 (D): C 175.962 175.962 175.664 0.298 RESID 53 (D): CA 52.977 52.977 52.097 0.880 RESID 53 (D): CB 43.028 43.028 42.279 0.749 RESID 53 (D): H 7.449 7.449 7.684 -0.235 RESID 54 (H): N 124.486 124.486 123.162 1.324 RESID 54 (H): HA 3.979 3.979 4.264 -0.285 RESID 54 (H): C 175.406 175.406 175.465 -0.059 RESID 54 (H): CA 58.617 58.617 57.473 1.144 RESID 54 (H): CB 31.417 31.417 29.455 1.962 RESID 54 (H): H 8.512 8.512 8.848 -0.336 RESID 55 (V): N 120.625 120.625 119.399 1.226 RESID 55 (V): HA 3.536 3.536 3.678 -0.142 RESID 55 (V): C 177.379 177.379 176.463 0.916 RESID 55 (V): CA 65.174 65.174 66.012 -0.838 RESID 55 (V): CB 31.274 31.274 32.163 -0.889 RESID 55 (V): H 8.397 8.397 7.876 0.521 RESID 56 (Y): N 115.771 115.771 114.889 0.882 RESID 56 (Y): HA 4.266 4.266 4.614 -0.348 RESID 56 (Y): C 174.645 174.645 175.271 -0.626 RESID 56 (Y): CA 58.726 58.726 57.519 1.207 RESID 56 (Y): CB 39.566 39.566 40.230 -0.664 RESID 56 (Y): H 7.641 7.641 7.434 0.207 RESID 57 (H): N 116.177 116.177 115.240 0.937 RESID 57 (H): HA 3.747 3.747 4.169 -0.422 RESID 57 (H): C 172.860 172.860 173.093 -0.233 RESID 57 (H): CA 56.648 56.648 57.696 -1.048 RESID 57 (H): CB 25.302 25.302 27.116 -1.814 RESID 57 (H): H 7.764 7.764 7.725 0.039 RESID 58 (V): N 104.729 104.729 110.310 -5.581 RESID 58 (V): HA 4.700 4.700 4.506 0.194 RESID 58 (V): CA 56.332 56.332 58.126 -1.794 RESID 58 (V): CB 34.213 34.213 33.829 0.384 RESID 58 (V): H 6.310 6.310 7.287 -0.977 RESID 59 (P): HA 4.345 4.345 3.982 0.363 RESID 59 (P): C 174.254 174.254 175.380 -1.126 RESID 59 (P): CA 61.590 61.590 61.698 -0.108 RESID 59 (P): CB 29.776 29.776 31.533 -1.757 RESID 60 (S): N 116.530 116.530 113.651 2.879 RESID 60 (S): HA 4.899 4.899 4.685 0.214 RESID 60 (S): CA 57.691 57.691 56.608 1.083 RESID 60 (S): CB 66.483 66.483 66.224 0.259 RESID 60 (S): H 8.854 8.854 7.741 1.113 RESID 61 (I): HA 5.704 5.704 4.715 0.989 RESID 61 (I): C 176.160 176.160 174.043 2.117 RESID 61 (I): CA 59.918 59.918 60.904 -0.986 RESID 61 (I): CB 42.789 42.789 42.492 0.297 RESID 62 (K): N 123.794 123.794 128.214 -4.420 RESID 62 (K): HA 5.694 5.694 5.030 0.664 RESID 62 (K): C 174.598 174.598 174.359 0.239 RESID 62 (K): CA 54.508 54.508 54.650 -0.142 RESID 62 (K): CB 35.703 35.703 35.710 -0.007 RESID 62 (K): H 9.011 9.011 8.519 0.492 RESID 63 (F): N 116.267 116.267 121.957 -5.690 RESID 63 (F): HA 6.313 6.313 5.345 0.968 RESID 63 (F): C 173.139 173.139 173.410 -0.271 RESID 63 (F): CA 56.593 56.593 55.714 0.879 RESID 63 (F): CB 42.941 42.941 42.664 0.277 RESID 63 (F): H 9.776 9.776 7.858 1.918 RESID 64 (R): N 116.428 116.428 119.159 -2.731 RESID 64 (R): HA 4.781 4.781 4.937 -0.156 RESID 64 (R): C 173.867 173.867 175.093 -1.226 RESID 64 (R): CA 55.757 55.757 54.782 0.975 RESID 64 (R): CB 35.068 35.068 32.443 2.626 RESID 64 (R): H 9.257 9.257 8.450 0.807 RESID 65 (L): N 121.826 121.826 124.520 -2.694 RESID 65 (L): HA 5.449 5.449 4.391 1.058 RESID 65 (L): C 174.002 174.002 176.856 -2.854 RESID 65 (L): CA 53.826 53.826 56.172 -2.346 RESID 65 (L): CB 46.672 46.672 42.661 4.011 RESID 65 (L): H 9.041 9.041 8.945 0.096 RESID 66 (W): N 120.671 120.671 122.174 -1.503 RESID 66 (W): HA 5.323 5.323 5.150 0.173 RESID 66 (W): C 175.763 175.763 175.633 0.130 RESID 66 (W): CA 55.082 55.082 56.491 -1.409 RESID 66 (W): CB 33.171 33.171 33.586 -0.415 RESID 66 (W): H 9.366 9.366 9.266 0.100 RESID 67 (S): N 117.273 117.273 116.901 0.372 RESID 67 (S): HA 5.297 5.297 4.894 0.403 RESID 67 (S): C 174.327 174.327 174.404 -0.077 RESID 67 (S): CA 56.883 56.883 57.139 -0.256 RESID 67 (S): CB 65.230 65.230 63.691 1.539 RESID 67 (S): H 9.750 9.750 9.402 0.348 RESID 68 (L): N 126.002 126.002 130.479 -4.477 RESID 68 (L): HA 4.758 4.758 4.512 0.246 RESID 68 (L): C 176.022 176.022 176.385 -0.363 RESID 68 (L): CA 54.379 54.379 55.842 -1.463 RESID 68 (L): CB 43.371 43.371 42.442 0.929 RESID 68 (L): H 8.119 8.119 8.199 -0.080 RESID 69 (D): N 124.828 124.828 126.557 -1.729 RESID 69 (D): HA 4.781 4.781 4.971 -0.190 RESID 69 (D): C 176.396 176.396 175.910 0.486 RESID 69 (D): CA 54.383 54.383 53.278 1.105 RESID 69 (D): CB 41.992 41.992 42.632 -0.640 RESID 69 (D): H 8.572 8.572 8.061 0.511 RESID 70 (T): N 114.913 114.913 114.350 0.563 RESID 70 (T): HA 4.531 4.531 4.523 0.008 RESID 70 (T): C 174.451 174.451 175.012 -0.561 RESID 70 (T): CA 61.742 61.742 61.377 0.365 RESID 70 (T): CB 69.950 69.950 68.762 1.188 RESID 70 (T): H 8.403 8.403 8.534 -0.131 RESID 71 (E): N 123.605 123.605 121.948 1.657 RESID 71 (E): HA 4.241 4.241 4.080 0.161 RESID 71 (E): C 176.451 176.451 177.184 -0.733 RESID 71 (E): CA 57.207 57.207 58.889 -1.682 RESID 71 (E): CB 30.410 30.410 29.607 0.803 RESID 71 (E): H 8.542 8.542 8.542 -0.000 RESID 72 (E): N 119.641 119.641 117.105 2.536 RESID 72 (E): HA 4.111 4.111 4.414 -0.303 RESID 72 (E): C 175.577 175.577 175.808 -0.231 RESID 72 (E): CA 57.097 57.097 56.018 1.079 RESID 72 (E): CB 29.343 29.343 30.433 -1.090 RESID 72 (E): H 8.503 8.503 8.101 0.402 RESID 73 (D): N 117.882 117.882 118.259 -0.377 RESID 73 (D): HA 4.571 4.571 4.440 0.131 RESID 73 (D): C 176.077 176.077 175.360 0.717 RESID 73 (D): CA 54.494 54.494 54.824 -0.330 RESID 73 (D): CB 40.938 40.938 39.597 1.341 RESID 73 (D): H 8.228 8.228 8.163 0.065 RESID 74 (I): N 120.809 120.809 115.384 5.425 RESID 74 (I): HA 4.209 4.209 4.345 -0.136 RESID 74 (I): C 175.939 175.939 176.015 -0.076 RESID 74 (I): CA 61.326 61.326 60.996 0.330 RESID 74 (I): CB 38.669 38.669 37.914 0.755 RESID 74 (I): H 8.089 8.089 8.040 0.049 RESID 75 (S): N 119.402 119.402 116.214 3.188 RESID 75 (S): HA 4.652 4.652 4.265 0.387 RESID 75 (S): C 174.313 174.313 174.241 0.072 RESID 75 (S): CA 58.778 58.778 58.236 0.542 RESID 75 (S): CB 63.860 63.860 62.641 1.219 RESID 75 (S): H 8.449 8.449 8.112 0.337 RESID 76 (S): N 118.644 118.644 114.967 3.677 RESID 76 (S): HA 4.588 4.588 4.528 0.060 RESID 76 (S): C 173.094 173.094 173.252 -0.158 RESID 76 (S): CA 57.772 57.772 58.309 -0.537 RESID 76 (S): CB 64.461 64.461 64.313 0.148 RESID 76 (S): H 8.280 8.280 7.667 0.613 RESID 77 (L): N 123.896 123.896 115.253 8.643 RESID 77 (L): HA 4.998 4.998 5.016 -0.018 RESID 77 (L): C 177.081 177.081 175.028 2.053 RESID 77 (L): CA 55.008 55.008 54.614 0.394 RESID 77 (L): CB 44.021 44.021 45.596 -1.575 RESID 77 (L): H 7.981 7.981 8.145 -0.164 RESID 78 (R): N 123.195 123.195 121.023 2.172 RESID 78 (R): HA 4.959 4.959 4.840 0.119 RESID 78 (R): C 174.994 174.994 174.460 0.534 RESID 78 (R): CA 54.664 54.664 55.001 -0.337 RESID 78 (R): CB 33.280 33.280 33.495 -0.215 RESID 78 (R): H 9.013 9.013 8.491 0.522 RESID 79 (L): N 128.388 128.388 126.166 2.222 RESID 79 (L): HA 3.778 3.778 3.802 -0.024 RESID 79 (L): C 177.216 177.216 175.826 1.390 RESID 79 (L): CA 56.049 56.049 55.781 0.268 RESID 79 (L): CB 42.285 42.285 41.789 0.496 RESID 79 (L): H 8.807 8.807 8.624 0.183 RESID 80 (L): N 127.521 127.521 126.974 0.547 RESID 80 (L): HA 4.563 4.563 4.586 -0.023 RESID 80 (L): C 176.354 176.354 176.384 -0.030 RESID 80 (L): CA 54.161 54.161 54.601 -0.440 RESID 80 (L): CB 43.410 43.410 43.167 0.243 RESID 80 (L): H 8.478 8.478 8.410 0.068 RESID 81 (T): N 121.108 121.108 114.313 6.795 RESID 81 (T): HA 4.391 4.391 4.648 -0.257 RESID 81 (T): C 173.678 173.678 173.949 -0.271 RESID 81 (T): CA 61.112 61.112 61.113 -0.001 RESID 81 (T): CB 68.941 68.941 69.082 -0.141 RESID 81 (T): H 8.735 8.735 8.235 0.500 RESID 82 (L): N 125.276 125.276 124.224 1.052 RESID 82 (L): HA 4.771 4.771 4.964 -0.193 RESID 82 (L): C 177.192 177.192 176.139 1.053 RESID 82 (L): CA 53.414 53.414 52.946 0.468 RESID 82 (L): CB 44.525 44.525 43.192 1.333 RESID 82 (L): H 7.985 7.985 7.952 0.033 RESID 83 (S): N 118.590 118.590 115.735 2.855 RESID 83 (S): HA 4.591 4.591 4.394 0.197 RESID 83 (S): C 174.317 174.317 175.498 -1.181 RESID 83 (S): CA 57.202 57.202 59.048 -1.846 RESID 83 (S): CB 65.345 65.345 64.013 1.332 RESID 83 (S): H 9.214 9.214 8.561 0.653 RESID 84 (D): N 121.149 121.149 121.554 -0.405 RESID 84 (D): HA 4.343 4.343 4.482 -0.139 RESID 84 (D): C 178.027 178.027 177.977 0.050 RESID 84 (D): CA 58.791 58.791 57.360 1.431 RESID 84 (D): CB 41.986 41.986 40.325 1.661 RESID 84 (D): H 9.014 9.014 8.826 0.188 RESID 85 (S): N 111.874 111.874 115.424 -3.550 RESID 85 (S): HA 4.110 4.110 4.237 -0.127 RESID 85 (S): C 177.696 177.696 175.492 2.204 RESID 85 (S): CA 61.560 61.560 61.128 0.432 RESID 85 (S): CB 62.355 62.355 62.735 -0.380 RESID 85 (S): H 8.467 8.467 8.329 0.138 RESID 86 (E): N 122.948 122.948 117.981 4.967 RESID 86 (E): HA 4.077 4.077 4.229 -0.152 RESID 86 (E): C 180.335 180.335 179.002 1.333 RESID 86 (E): CA 59.036 59.036 57.718 1.318 RESID 86 (E): CB 30.819 30.819 29.754 1.065 RESID 86 (E): H 7.660 7.660 8.015 -0.355 RESID 87 (L): N 122.341 122.341 122.473 -0.132 RESID 87 (L): HA 3.883 3.883 4.026 -0.143 RESID 87 (L): C 178.818 178.818 177.969 0.849 RESID 87 (L): CA 58.074 58.074 57.637 0.437 RESID 87 (L): CB 42.371 42.371 41.834 0.537 RESID 87 (L): H 8.878 8.878 7.990 0.888 RESID 88 (R): N 115.874 115.874 117.819 -1.945 RESID 88 (R): HA 4.126 4.126 4.110 0.016 RESID 88 (R): C 176.552 176.552 177.893 -1.341 RESID 88 (R): CA 58.720 58.720 57.761 0.959 RESID 88 (R): CB 29.785 29.785 29.604 0.181 RESID 88 (R): H 7.956 7.956 8.512 -0.556 RESID 89 (S): N 112.295 112.295 114.290 -1.995 RESID 89 (S): HA 4.565 4.565 4.288 0.277 RESID 89 (S): C 174.817 174.817 175.551 -0.734 RESID 89 (S): CA 60.043 60.043 60.701 -0.658 RESID 89 (S): CB 63.858 63.858 63.382 0.476 RESID 89 (S): H 7.481 7.481 8.055 -0.574 RESID 90 (I): N 116.577 116.577 115.838 0.739 RESID 90 (I): HA 4.438 4.438 4.335 0.103 RESID 90 (I): C 174.636 174.636 175.630 -0.994 RESID 90 (I): CA 62.262 62.262 60.974 1.288 RESID 90 (I): CB 40.609 40.609 38.555 2.054 RESID 90 (I): H 7.372 7.372 7.350 0.022 RESID 91 (L): N 119.723 119.723 119.068 0.655 RESID 91 (L): HA 4.641 4.641 4.458 0.183 RESID 91 (L): C 175.178 175.178 176.213 -1.035 RESID 91 (L): CA 52.813 52.813 53.838 -1.025 RESID 91 (L): CB 43.673 43.673 42.921 0.752 RESID 91 (L): H 7.900 7.900 7.884 0.016 RESID 92 (N): N 119.687 119.687 118.771 0.916 RESID 92 (N): HA 4.983 4.983 4.790 0.193 RESID 92 (N): C 174.978 174.978 174.413 0.565 RESID 92 (N): CA 51.371 51.371 52.089 -0.718 RESID 92 (N): CB 37.731 37.731 39.635 -1.904 RESID 92 (N): H 8.916 8.916 8.295 0.621 RESID 93 (L): N 121.052 121.052 123.272 -2.220 RESID 93 (L): HA 3.946 3.946 4.156 -0.210 RESID 93 (L): C 177.367 177.367 178.126 -0.759 RESID 93 (L): CA 57.051 57.051 56.090 0.960 RESID 93 (L): CB 42.772 42.772 42.152 0.620 RESID 93 (L): H 8.172 8.172 8.600 -0.428 RESID 94 (G): N 105.340 105.340 107.358 -2.018 RESID 94 (G): C 176.133 176.133 175.721 0.412 RESID 94 (G): CA 47.349 47.349 46.965 0.384 RESID 94 (G): H 8.281 8.281 8.052 0.229 RESID 95 (T): N 117.040 117.040 117.735 -0.695 RESID 95 (T): HA 4.242 4.242 4.600 -0.358 RESID 95 (T): C 175.349 175.349 174.965 0.384 RESID 95 (T): CA 61.859 61.859 61.028 0.831 RESID 95 (T): CB 68.399 68.399 69.658 -1.259 RESID 95 (T): H 8.419 8.419 8.158 0.261 RESID 96 (F): N 122.590 122.590 122.725 -0.135 RESID 96 (F): HA 4.722 4.722 4.420 0.302 RESID 96 (F): C 174.704 174.704 175.415 -0.711 RESID 96 (F): CA 58.599 58.599 59.249 -0.650 RESID 96 (F): CB 39.149 39.149 39.873 -0.724 RESID 96 (F): H 8.517 8.517 8.698 -0.181 RESID 97 (S): N 114.201 114.201 114.806 -0.605 RESID 97 (S): HA 4.859 4.859 4.813 0.046 RESID 97 (S): C 173.002 173.002 172.856 0.146 RESID 97 (S): CA 57.346 57.346 58.021 -0.675 RESID 97 (S): CB 65.739 65.739 65.869 -0.130 RESID 97 (S): H 9.129 9.129 8.508 0.621 RESID 98 (V): N 120.191 120.191 120.881 -0.690 RESID 98 (V): HA 5.519 5.519 4.722 0.797 RESID 98 (V): C 175.574 175.574 175.515 0.059 RESID 98 (V): CA 59.390 59.390 60.979 -1.589 RESID 98 (V): CB 35.426 35.426 36.373 -0.947 RESID 98 (V): H 8.655 8.655 8.563 0.092 RESID 99 (T): N 120.623 120.623 120.572 0.051 RESID 99 (T): HA 4.729 4.729 4.636 0.093 RESID 99 (T): C 172.605 172.605 172.465 0.140 RESID 99 (T): CA 61.114 61.114 61.671 -0.557 RESID 99 (T): CB 71.850 71.850 70.763 1.087 RESID 99 (T): H 8.997 8.997 8.801 0.196 RESID 100 (L): N 127.613 127.613 129.840 -2.227 RESID 100 (L): HA 4.949 4.949 5.185 -0.236 RESID 100 (L): C 176.666 176.666 175.999 0.667 RESID 100 (L): CA 54.689 54.689 53.613 1.076 RESID 100 (L): CB 43.166 43.166 42.878 0.288 RESID 100 (L): H 8.766 8.766 8.641 0.125 RESID 101 (S): N 119.771 119.771 123.114 -3.343 RESID 101 (S): HA 4.749 4.749 4.860 -0.111 RESID 101 (S): C 173.477 173.477 172.796 0.681 RESID 101 (S): CA 57.514 57.514 57.333 0.181 RESID 101 (S): CB 65.024 65.024 65.299 -0.274 RESID 101 (S): H 8.926 8.926 9.104 -0.178 RESID 102 (T): N 117.853 117.853 121.490 -3.637 RESID 102 (T): HA 4.618 4.618 4.928 -0.310 RESID 102 (T): C 174.020 174.020 173.820 0.200 RESID 102 (T): CA 61.991 61.991 60.633 1.358 RESID 102 (T): CB 69.972 69.972 71.560 -1.588 RESID 102 (T): H 8.409 8.409 8.508 -0.099 RESID 103 (D): N 125.295 125.295 125.108 0.187 RESID 103 (D): HA 4.708 4.708 4.756 -0.048 RESID 103 (D): C 176.908 176.908 178.104 -1.196 RESID 103 (D): CA 53.559 53.559 53.399 0.160 RESID 103 (D): CB 42.245 42.245 42.376 -0.131 RESID 103 (D): H 8.598 8.598 8.192 0.406 RESID 104 (M): N 122.470 122.470 122.022 0.448 RESID 104 (M): HA 4.270 4.270 4.278 -0.008 RESID 104 (M): C 177.354 177.354 176.939 0.415 RESID 104 (M): CA 57.300 57.300 57.649 -0.349 RESID 104 (M): CB 32.108 32.108 32.595 -0.487 RESID 104 (M): H 8.719 8.719 8.542 0.177 RESID 105 (E): N 118.752 118.752 117.902 0.850 RESID 105 (E): HA 4.236 4.236 4.163 0.073 RESID 105 (E): C 177.172 177.172 176.570 0.602 RESID 105 (E): CA 57.729 57.729 56.224 1.504 RESID 105 (E): CB 29.776 29.776 29.526 0.249 RESID 105 (E): H 8.306 8.306 8.110 0.196 RESID 106 (M): N 116.736 116.736 113.284 3.452 RESID 106 (M): HA 4.329 4.329 4.102 0.227 RESID 106 (M): C 176.319 176.319 174.657 1.662 RESID 106 (M): CA 55.514 55.514 56.663 -1.149 RESID 106 (M): CB 31.566 31.566 31.027 0.538 RESID 106 (M): H 8.206 8.206 7.781 0.425 RESID 107 (K): N 117.661 117.661 116.177 1.484 RESID 107 (K): HA 4.086 4.086 4.227 -0.141 RESID 107 (K): C 176.049 176.049 176.133 -0.084 RESID 107 (K): CA 57.100 57.100 56.434 0.666 RESID 107 (K): CB 30.890 30.890 32.859 -1.969 RESID 107 (K): H 8.382 8.382 7.941 0.441 RESID 108 (S): N 113.019 113.019 115.043 -2.024 RESID 108 (S): HA 4.566 4.566 4.524 0.042 RESID 108 (S): C 172.969 172.969 172.562 0.407 RESID 108 (S): CA 56.997 56.997 56.861 0.136 RESID 108 (S): CB 65.035 65.035 65.286 -0.251 RESID 108 (S): H 7.892 7.892 7.596 0.296 RESID 109 (V): N 121.915 121.915 121.430 0.485 RESID 109 (V): HA 4.402 4.402 4.504 -0.102 RESID 109 (V): C 174.706 174.706 174.566 0.140 RESID 109 (V): CA 61.974 61.974 60.435 1.539 RESID 109 (V): CB 33.080 33.080 34.999 -1.919 RESID 109 (V): H 7.878 7.878 7.911 -0.033 RESID 110 (Y): N 122.247 122.247 122.677 -0.430 RESID 110 (Y): HA 4.336 4.336 4.691 -0.355 RESID 110 (Y): C 173.915 173.915 174.382 -0.467 RESID 110 (Y): CA 57.263 57.263 55.425 1.838 RESID 110 (Y): CB 43.222 43.222 41.514 1.708 RESID 110 (Y): H 8.317 8.317 8.611 -0.294 RESID 111 (Y): N 117.096 117.096 118.840 -1.744 RESID 111 (Y): HA 4.869 4.869 4.817 0.052 RESID 111 (Y): C 175.418 175.418 175.355 0.063 RESID 111 (Y): CA 57.183 57.183 56.226 0.957 RESID 111 (Y): CB 38.681 38.681 36.948 1.733 RESID 111 (Y): H 8.690 8.690 8.716 -0.026 RESID 112 (Y): N 120.208 120.208 123.077 -2.869 RESID 112 (Y): HA 4.939 4.939 4.841 0.098 RESID 112 (Y): C 176.674 176.674 176.635 0.039 RESID 112 (Y): CA 57.567 57.567 58.982 -1.415 RESID 112 (Y): CB 39.924 39.924 37.325 2.599 RESID 112 (Y): H 9.374 9.374 8.827 0.547 RESID 113 (I): N 121.490 121.490 125.818 -4.328 RESID 113 (I): HA 4.821 4.821 4.069 0.752 RESID 113 (I): C 176.329 176.329 176.364 -0.035 RESID 113 (I): CA 60.039 60.039 62.365 -2.326 RESID 113 (I): CB 36.965 36.965 38.361 -1.396 RESID 113 (I): H 8.076 8.076 8.756 -0.680 RESID 114 (N): N 129.212 129.212 126.102 3.110 RESID 114 (N): HA 4.701 4.701 4.612 0.089 RESID 114 (N): C 175.914 175.914 174.710 1.204 RESID 114 (N): CA 55.022 55.022 54.646 0.376 RESID 114 (N): CB 38.549 38.549 38.910 -0.361 RESID 114 (N): H 8.959 8.959 8.599 0.360 RESID 115 (N): N 121.613 121.613 120.090 1.523 RESID 115 (N): HA 4.869 4.869 5.108 -0.239 RESID 115 (N): C 178.040 178.040 174.556 3.484 RESID 115 (N): CA 52.780 52.780 52.711 0.069 RESID 115 (N): CB 39.096 39.096 39.272 -0.176 RESID 115 (N): H 8.464 8.464 8.321 0.143 RESID 116 (C): N 120.777 120.777 118.943 1.834 RESID 116 (C): HA 3.744 3.744 3.684 0.060 RESID 116 (C): C 174.635 174.635 174.387 0.248 RESID 116 (C): CA 60.087 60.087 59.031 1.056 RESID 116 (C): CB 27.456 27.456 28.470 -1.014 RESID 116 (C): H 8.256 8.256 8.156 0.100 RESID 117 (D): N 119.926 119.926 117.955 1.971 RESID 117 (D): HA 4.899 4.899 4.586 0.313 RESID 117 (D): C 176.225 176.225 175.783 0.442 RESID 117 (D): CA 53.410 53.410 53.185 0.225 RESID 117 (D): CB 40.174 40.174 38.992 1.182 RESID 117 (D): H 8.420 8.420 8.282 0.138 RESID 118 (T): N 116.185 116.185 116.098 0.087 RESID 118 (T): HA 4.315 4.315 4.287 0.028 RESID 118 (T): C 175.349 175.349 175.864 -0.515 RESID 118 (T): CA 66.029 66.029 67.058 -1.029 RESID 118 (T): CB 69.654 69.654 69.403 0.251 RESID 118 (T): H 7.712 7.712 7.412 0.300 RESID 119 (D): N 120.938 120.938 121.175 -0.237 RESID 119 (D): HA 4.533 4.533 4.455 0.078 RESID 119 (D): C 177.991 177.991 177.507 0.484 RESID 119 (D): CA 56.906 56.906 57.189 -0.283 RESID 119 (D): CB 40.937 40.937 40.377 0.560 RESID 119 (D): H 8.730 8.730 8.800 -0.070 RESID 120 (A): N 122.818 122.818 120.237 2.581 RESID 120 (A): HA 4.178 4.178 4.245 -0.067 RESID 120 (A): C 178.787 178.787 178.448 0.339 RESID 120 (A): CA 53.891 53.891 53.788 0.103 RESID 120 (A): CB 18.471 18.471 18.734 -0.263 RESID 120 (A): H 8.033 8.033 8.138 -0.105 RESID 121 (N): N 116.085 116.085 117.022 -0.937 RESID 121 (N): HA 4.634 4.634 4.513 0.121 RESID 121 (N): C 176.235 176.235 176.746 -0.511 RESID 121 (N): CA 54.496 54.496 55.488 -0.992 RESID 121 (N): CB 38.889 38.889 38.889 0.000 RESID 121 (N): H 8.128 8.128 7.505 0.623 RESID 122 (V): N 117.803 117.803 117.251 0.552 RESID 122 (V): HA 3.962 3.962 3.932 0.030 RESID 122 (V): C 176.973 176.973 177.107 -0.134 RESID 122 (V): CA 63.916 63.916 63.967 -0.051 RESID 122 (V): CB 32.895 32.895 32.288 0.608 RESID 122 (V): H 8.262 8.262 8.246 0.016 RESID 123 (G): N 110.472 110.472 106.439 4.033 RESID 123 (G): C 174.107 174.107 174.298 -0.191 RESID 123 (G): CA 45.401 45.401 45.254 0.147 RESID 123 (G): H 8.172 8.172 8.076 0.096 RESID 124 (S): N 113.065 113.065 116.227 -3.162 RESID 124 (S): HA 4.529 4.529 4.369 0.160 RESID 124 (S): C 174.664 174.664 174.461 0.203 RESID 124 (S): CA 58.981 58.981 58.467 0.514 RESID 124 (S): CB 64.492 64.492 64.335 0.157 RESID 124 (S): H 8.139 8.139 8.194 -0.055 RESID 125 (D): N 121.312 121.312 124.201 -2.889 RESID 125 (D): HA 4.707 4.707 4.530 0.177 RESID 125 (D): C 177.029 177.029 177.289 -0.260 RESID 125 (D): CA 54.232 54.232 54.611 -0.379 RESID 125 (D): CB 40.878 40.878 41.510 -0.632 RESID 125 (D): H 8.146 8.146 8.464 -0.318 RESID 126 (V): N 123.444 123.444 120.310 3.134 RESID 126 (V): HA 3.826 3.826 3.842 -0.016 RESID 126 (V): C 177.304 177.304 177.208 0.096 RESID 126 (V): CA 65.899 65.899 64.914 0.985 RESID 126 (V): CB 32.222 32.222 32.202 0.020 RESID 126 (V): H 8.474 8.474 8.337 0.137 RESID 127 (E): N 120.874 120.874 121.077 -0.203 RESID 127 (E): HA 3.933 3.933 4.195 -0.262 RESID 127 (E): CA 58.660 58.660 59.053 -0.393 RESID 127 (E): CB 29.080 29.080 29.591 -0.511 RESID 127 (E): H 8.504 8.504 8.828 -0.324 RESID 128 (H): HA 4.749 4.749 4.903 -0.154 RESID 128 (H): C 174.898 174.898 174.413 0.485 RESID 128 (H): CA 56.448 56.448 54.630 1.818 RESID 128 (H): CB 29.045 29.045 29.237 -0.192 RESID 129 (Y): N 122.615 122.615 123.314 -0.699 RESID 129 (Y): HA 4.000 4.000 4.450 -0.450 RESID 129 (Y): C 178.544 178.544 177.413 1.131 RESID 129 (Y): CA 62.108 62.108 61.352 0.756 RESID 129 (Y): CB 39.542 39.542 39.073 0.469 RESID 129 (Y): H 8.118 8.118 7.713 0.405 RESID 130 (L): N 116.037 116.037 118.605 -2.568 RESID 130 (L): HA 4.349 4.349 4.166 0.183 RESID 130 (L): C 179.368 179.368 179.299 0.069 RESID 130 (L): CA 58.816 58.816 58.189 0.627 RESID 130 (L): CB 41.369 41.369 40.853 0.516 RESID 130 (L): H 9.092 9.092 8.790 0.302 RESID 131 (T): N 113.629 113.629 108.853 4.776 RESID 131 (T): HA 4.007 4.007 4.179 -0.172 RESID 131 (T): C 177.255 177.255 176.442 0.813 RESID 131 (T): CA 66.505 66.505 65.044 1.461 RESID 131 (T): CB 68.052 68.052 68.692 -0.640 RESID 131 (T): H 8.129 8.129 8.012 0.117 RESID 132 (R): N 124.720 124.720 122.771 1.949 RESID 132 (R): HA 4.116 4.116 4.067 0.049 RESID 132 (R): C 178.921 178.921 178.223 0.698 RESID 132 (R): CA 60.037 60.037 59.440 0.597 RESID 132 (R): CB 30.274 30.274 29.855 0.419 RESID 132 (R): H 8.187 8.187 7.632 0.555 RESID 133 (W): N 120.307 120.307 120.015 0.292 RESID 133 (W): HA 4.227 4.227 4.143 0.084 RESID 133 (W): C 177.823 177.823 178.148 -0.325 RESID 133 (W): CA 62.470 62.470 61.779 0.691 RESID 133 (W): CB 28.755 28.755 28.749 0.006 RESID 133 (W): H 9.167 9.167 8.461 0.706 RESID 134 (I): N 117.595 117.595 118.531 -0.936 RESID 134 (I): HA 3.583 3.583 3.119 0.464 RESID 134 (I): C 176.333 176.333 177.595 -1.262 RESID 134 (I): CA 60.708 60.708 64.011 -3.304 RESID 134 (I): CB 37.133 37.133 37.913 -0.780 RESID 134 (I): H 9.000 9.000 7.606 1.394 RESID 135 (S): N 116.548 116.548 113.861 2.687 RESID 135 (S): HA 3.931 3.931 3.910 0.021 RESID 135 (S): C 174.339 174.339 176.608 -2.269 RESID 135 (S): CA 62.535 62.535 60.657 1.878 RESID 135 (S): CB 62.820 62.820 62.979 -0.159 RESID 135 (S): H 7.592 7.592 8.059 -0.467 RESID 136 (L): N 119.693 119.693 121.702 -2.009 RESID 136 (L): HA 4.197 4.197 4.193 0.004 RESID 136 (L): C 178.376 178.376 177.122 1.254 RESID 136 (L): CA 57.116 57.116 56.804 0.312 RESID 136 (L): CB 42.988 42.988 42.718 0.270 RESID 136 (L): H 7.247 7.247 7.734 -0.487 RESID 137 (Y): N 116.295 116.295 116.075 0.220 RESID 137 (Y): HA 3.644 3.644 4.353 -0.709 RESID 137 (Y): C 178.142 178.142 177.317 0.825 RESID 137 (Y): CA 61.396 61.396 60.202 1.194 RESID 137 (Y): CB 37.907 37.907 38.738 -0.831 RESID 137 (Y): H 8.057 8.057 7.919 0.138 RESID 138 (I): N 117.755 117.755 120.990 -3.235 RESID 138 (I): HA 3.818 3.818 3.980 -0.162 RESID 138 (I): C 176.943 176.943 176.015 0.928 RESID 138 (I): CA 61.684 61.684 60.416 1.268 RESID 138 (I): CB 36.768 36.768 37.562 -0.794 RESID 138 (I): H 8.371 8.371 8.473 -0.102 RESID 139 (R): N 118.103 118.103 118.822 -0.719 RESID 139 (R): HA 4.075 4.075 4.216 -0.141 RESID 139 (R): C 176.776 176.776 176.520 0.256 RESID 139 (R): CA 57.529 57.529 58.264 -0.735 RESID 139 (R): CB 29.841 29.841 29.782 0.059 RESID 139 (R): H 6.762 6.762 7.762 -1.000 RESID 140 (I): N 117.603 117.603 117.534 0.069 RESID 140 (I): HA 3.771 3.771 3.875 -0.104 RESID 140 (I): C 176.448 176.448 175.959 0.489 RESID 140 (I): CA 63.370 63.370 62.184 1.186 RESID 140 (I): CB 38.819 38.819 37.906 0.913 RESID 140 (I): H 7.056 7.056 6.966 0.090 RESID 141 (F): N 114.969 114.969 117.852 -2.883 RESID 141 (F): HA 4.394 4.394 4.564 -0.170 RESID 141 (F): C 175.503 175.503 175.170 0.333 RESID 141 (F): CA 58.126 58.126 58.784 -0.658 RESID 141 (F): CB 40.438 40.438 41.526 -1.088 RESID 141 (F): H 7.287 7.287 7.441 -0.154 RESID 142 (D): N 116.492 116.492 119.206 -2.714 RESID 142 (D): HA 4.745 4.745 4.881 -0.136 RESID 142 (D): C 175.131 175.131 175.411 -0.280 RESID 142 (D): CA 54.013 54.013 53.680 0.333 RESID 142 (D): CB 42.996 42.996 42.955 0.041 RESID 142 (D): H 7.697 7.697 7.994 -0.297 RESID 143 (L): N 126.435 126.435 126.244 0.191 RESID 143 (L): HA 4.186 4.186 4.361 -0.175 RESID 143 (L): C 177.297 177.297 177.078 0.219 RESID 143 (L): CA 56.940 56.940 55.631 1.309 RESID 143 (L): CB 42.609 42.609 42.278 0.331 RESID 143 (L): H 8.790 8.790 8.749 0.041 RESID 144 (N): N 114.711 114.711 117.400 -2.689 RESID 144 (N): HA 4.823 4.823 4.797 0.026 RESID 144 (N): C 174.879 174.879 174.160 0.719 RESID 144 (N): CA 53.151 53.151 53.980 -0.829 RESID 144 (N): CB 39.695 39.695 40.104 -0.409 RESID 144 (N): H 8.569 8.569 8.511 0.058 RESID 145 (F): N 121.472 121.472 120.671 0.801 RESID 145 (F): HA 4.509 4.509 4.556 -0.047 RESID 145 (F): C 173.397 173.397 173.565 -0.168 RESID 145 (F): CA 57.895 57.895 56.676 1.218 RESID 145 (F): CB 38.987 38.987 38.339 0.648 RESID 145 (F): H 7.214 7.214 7.924 -0.710 RESID 146 (V): N 128.813 128.813 125.313 3.500 RESID 146 (V): HA 4.072 4.072 4.332 -0.260 RESID 146 (V): CA 58.698 58.698 58.407 0.291 RESID 146 (V): CB 33.469 33.469 31.971 1.498 RESID 146 (V): H 7.666 7.666 8.196 -0.530 N HA C CA CB H RESID 2 (L): -0.312 0.222 -0.149 -1.189 1.306 1.007 RESID 3 (T): 1.888 -0.344 -1.840 0.654 0.881 0.780 RESID 4 (L): 1.409 -0.438 ----- 0.555 0.040 0.209 RESID 5 (P): ----- -0.047 2.154 1.285 -0.083 ----- RESID 6 (E): 0.398 -0.209 0.911 0.663 -0.030 -0.794 RESID 7 (Y): 1.208 -0.477 -0.911 1.327 -1.222 0.329 RESID 8 (N): -0.554 0.338 1.825 0.327 0.551 0.185 RESID 9 (E): 1.236 -0.129 0.700 0.042 -0.038 -0.387 RESID 10 (Q): -0.831 -0.056 1.134 1.259 1.847 -0.243 RESID 11 (I): 2.353 0.112 ----- -2.381 -0.899 0.664 RESID 12 (P): ----- -0.277 2.106 1.884 0.283 ----- RESID 13 (N): -1.988 -0.163 0.992 1.009 -0.671 -0.331 RESID 14 (V): -0.184 -0.075 -0.677 -0.411 -0.214 -0.328 RESID 15 (R): 1.931 -0.428 -0.183 0.876 0.705 1.007 RESID 16 (S): -2.957 -0.031 1.337 0.568 -0.078 0.208 RESID 17 (L): 5.621 -0.281 0.300 1.441 1.251 0.302 RESID 18 (L): -6.092 -0.250 -0.129 -0.559 0.577 -0.502 RESID 19 (T): 0.726 0.066 -0.337 0.200 1.248 -0.338 RESID 20 (K): -1.987 0.310 -0.994 -0.443 0.071 -0.243 RESID 21 (W): 1.622 0.940 0.809 -2.720 0.059 0.378 RESID 22 (A): 4.918 -0.146 0.295 2.076 -0.506 0.611 RESID 23 (K): -5.658 -0.093 -0.242 0.044 0.646 -1.967 RESID 24 (V): 1.695 -0.189 -0.235 1.009 0.945 -0.021 RESID 25 (E): -0.536 0.066 0.005 0.504 -0.504 0.411 RESID 26 (R): -2.803 -0.051 -0.415 1.554 0.458 0.048 RESID 27 (I): -0.039 0.312 -0.468 0.487 1.335 0.262 RESID 28 (Q): -1.916 0.015 0.458 -0.038 -0.359 0.495 RESID 29 (D): 3.514 0.030 0.646 2.847 -2.403 0.198 RESID 30 (V): 3.667 0.061 1.024 -0.261 0.502 -0.466 RESID 31 (Q): -0.742 -0.138 0.994 0.921 -0.099 -0.104 RESID 32 (D): -0.343 0.366 2.191 0.378 1.628 0.713 RESID 33 (G): 4.168 ----- -0.429 1.483 ----- 0.341 RESID 34 (L): 0.065 0.561 0.707 -1.564 2.239 0.412 RESID 35 (Q): -0.951 -0.147 0.455 0.665 0.107 0.107 RESID 36 (L): -0.552 0.487 -1.037 1.230 0.630 1.054 RESID 37 (D): -0.766 0.539 0.028 0.163 1.043 0.510 RESID 38 (V): 1.778 0.463 -1.245 -0.770 2.505 1.056 RESID 39 (R): 4.406 -0.060 -1.799 0.018 -0.585 1.044 RESID 40 (L): 7.496 -0.030 -0.159 0.690 1.280 -0.743 RESID 41 (K): -2.227 0.254 ----- -1.181 0.949 1.069 RESID 42 (T): ----- -0.288 0.388 1.534 -0.198 ----- RESID 43 (D): -3.334 -0.115 1.897 -0.920 0.498 -0.471 RESID 44 (T): -1.111 0.559 -1.542 1.095 0.254 -0.505 RESID 45 (L): 4.463 -0.116 0.188 -0.373 -0.494 0.973 RESID 46 (L): -0.703 0.072 -1.688 0.161 1.393 0.514 RESID 47 (E): 3.626 0.433 -1.023 -1.676 0.864 0.896 RESID 48 (L): 2.530 0.440 -0.562 0.824 0.736 1.309 RESID 49 (H): 4.226 -0.557 -0.068 2.322 -0.220 0.889 RESID 50 (I): 1.572 0.280 1.572 1.535 -0.431 0.605 RESID 51 (Y): 0.566 0.039 -2.343 0.383 0.352 1.412 RESID 52 (Y): -4.704 -0.092 -0.367 -2.280 0.466 -0.586 RESID 53 (D): 1.640 -0.225 0.298 0.880 0.749 -0.235 RESID 54 (H): 1.324 -0.285 -0.059 1.144 1.962 -0.336 RESID 55 (V): 1.226 -0.142 0.916 -0.838 -0.889 0.521 RESID 56 (Y): 0.882 -0.348 -0.626 1.207 -0.664 0.207 RESID 57 (H): 0.937 -0.422 -0.233 -1.048 -1.814 0.039 RESID 58 (V): -5.581 0.194 ----- -1.794 0.384 -0.977 RESID 59 (P): ----- 0.363 -1.126 -0.108 -1.757 ----- RESID 60 (S): 2.879 0.214 ----- 1.083 0.259 1.113 RESID 61 (I): ----- 0.989 2.117 -0.986 0.297 ----- RESID 62 (K): -4.420 0.664 0.239 -0.142 -0.007 0.492 RESID 63 (F): -5.690 0.968 -0.271 0.879 0.277 1.918 RESID 64 (R): -2.731 -0.156 -1.226 0.975 2.626 0.807 RESID 65 (L): -2.694 1.058 -2.854 -2.346 4.011 0.096 RESID 66 (W): -1.503 0.173 0.130 -1.409 -0.415 0.100 RESID 67 (S): 0.372 0.403 -0.077 -0.256 1.539 0.348 RESID 68 (L): -4.477 0.246 -0.363 -1.463 0.929 -0.080 RESID 69 (D): -1.729 -0.190 0.486 1.105 -0.640 0.511 RESID 70 (T): 0.563 0.008 -0.561 0.365 1.188 -0.131 RESID 71 (E): 1.657 0.161 -0.733 -1.682 0.803 -0.000 RESID 72 (E): 2.536 -0.303 -0.231 1.079 -1.090 0.402 RESID 73 (D): -0.377 0.131 0.717 -0.330 1.341 0.065 RESID 74 (I): 5.425 -0.136 -0.076 0.330 0.755 0.049 RESID 75 (S): 3.188 0.387 0.072 0.542 1.219 0.337 RESID 76 (S): 3.677 0.060 -0.158 -0.537 0.148 0.613 RESID 77 (L): 8.643 -0.018 2.053 0.394 -1.575 -0.164 RESID 78 (R): 2.172 0.119 0.534 -0.337 -0.215 0.522 RESID 79 (L): 2.222 -0.024 1.390 0.268 0.496 0.183 RESID 80 (L): 0.547 -0.023 -0.030 -0.440 0.243 0.068 RESID 81 (T): 6.795 -0.257 -0.271 -0.001 -0.141 0.500 RESID 82 (L): 1.052 -0.193 1.053 0.468 1.333 0.033 RESID 83 (S): 2.855 0.197 -1.181 -1.846 1.332 0.653 RESID 84 (D): -0.405 -0.139 0.050 1.431 1.661 0.188 RESID 85 (S): -3.550 -0.127 2.204 0.432 -0.380 0.138 RESID 86 (E): 4.967 -0.152 1.333 1.318 1.065 -0.355 RESID 87 (L): -0.132 -0.143 0.849 0.437 0.537 0.888 RESID 88 (R): -1.945 0.016 -1.341 0.959 0.181 -0.556 RESID 89 (S): -1.995 0.277 -0.734 -0.658 0.476 -0.574 RESID 90 (I): 0.739 0.103 -0.994 1.288 2.054 0.022 RESID 91 (L): 0.655 0.183 -1.035 -1.025 0.752 0.016 RESID 92 (N): 0.916 0.193 0.565 -0.718 -1.904 0.621 RESID 93 (L): -2.220 -0.210 -0.759 0.960 0.620 -0.428 RESID 94 (G): -2.018 ----- 0.412 0.384 ----- 0.229 RESID 95 (T): -0.695 -0.358 0.384 0.831 -1.259 0.261 RESID 96 (F): -0.135 0.302 -0.711 -0.650 -0.724 -0.181 RESID 97 (S): -0.605 0.046 0.146 -0.675 -0.130 0.621 RESID 98 (V): -0.690 0.797 0.059 -1.589 -0.947 0.092 RESID 99 (T): 0.051 0.093 0.140 -0.557 1.087 0.196 RESID 100 (L): -2.227 -0.236 0.667 1.076 0.288 0.125 RESID 101 (S): -3.343 -0.111 0.681 0.181 -0.274 -0.178 RESID 102 (T): -3.637 -0.310 0.200 1.358 -1.588 -0.099 RESID 103 (D): 0.187 -0.048 -1.196 0.160 -0.131 0.406 RESID 104 (M): 0.448 -0.008 0.415 -0.349 -0.487 0.177 RESID 105 (E): 0.850 0.073 0.602 1.504 0.249 0.196 RESID 106 (M): 3.452 0.227 1.662 -1.149 0.538 0.425 RESID 107 (K): 1.484 -0.141 -0.084 0.666 -1.969 0.441 RESID 108 (S): -2.024 0.042 0.407 0.136 -0.251 0.296 RESID 109 (V): 0.485 -0.102 0.140 1.539 -1.919 -0.033 RESID 110 (Y): -0.430 -0.355 -0.467 1.838 1.708 -0.294 RESID 111 (Y): -1.744 0.052 0.063 0.957 1.733 -0.026 RESID 112 (Y): -2.869 0.098 0.039 -1.415 2.599 0.547 RESID 113 (I): -4.328 0.752 -0.035 -2.326 -1.396 -0.680 RESID 114 (N): 3.110 0.089 1.204 0.376 -0.361 0.360 RESID 115 (N): 1.523 -0.239 3.484 0.069 -0.176 0.143 RESID 116 (C): 1.834 0.060 0.248 1.056 -1.014 0.100 RESID 117 (D): 1.971 0.313 0.442 0.225 1.182 0.138 RESID 118 (T): 0.087 0.028 -0.515 -1.029 0.251 0.300 RESID 119 (D): -0.237 0.078 0.484 -0.283 0.560 -0.070 RESID 120 (A): 2.581 -0.067 0.339 0.103 -0.263 -0.105 RESID 121 (N): -0.937 0.121 -0.511 -0.992 0.000 0.623 RESID 122 (V): 0.552 0.030 -0.134 -0.051 0.608 0.016 RESID 123 (G): 4.033 ----- -0.191 0.147 ----- 0.096 RESID 124 (S): -3.162 0.160 0.203 0.514 0.157 -0.055 RESID 125 (D): -2.889 0.177 -0.260 -0.379 -0.632 -0.318 RESID 126 (V): 3.134 -0.016 0.096 0.985 0.020 0.137 RESID 127 (E): -0.203 -0.262 ----- -0.393 -0.511 -0.324 RESID 128 (H): ----- -0.154 0.485 1.818 -0.192 ----- RESID 129 (Y): -0.699 -0.450 1.131 0.756 0.469 0.405 RESID 130 (L): -2.568 0.183 0.069 0.627 0.516 0.302 RESID 131 (T): 4.776 -0.172 0.813 1.461 -0.640 0.117 RESID 132 (R): 1.949 0.049 0.698 0.597 0.419 0.555 RESID 133 (W): 0.292 0.084 -0.325 0.691 0.006 0.706 RESID 134 (I): -0.936 0.464 -1.262 -3.304 -0.780 1.394 RESID 135 (S): 2.687 0.021 -2.269 1.878 -0.159 -0.467 RESID 136 (L): -2.009 0.004 1.254 0.312 0.270 -0.487 RESID 137 (Y): 0.220 -0.709 0.825 1.194 -0.831 0.138 RESID 138 (I): -3.235 -0.162 0.928 1.268 -0.794 -0.102 RESID 139 (R): -0.719 -0.141 0.256 -0.735 0.059 -1.000 RESID 140 (I): 0.069 -0.104 0.489 1.186 0.913 0.090 RESID 141 (F): -2.883 -0.170 0.333 -0.658 -1.088 -0.154 RESID 142 (D): -2.714 -0.136 -0.280 0.333 0.041 -0.297 RESID 143 (L): 0.191 -0.175 0.219 1.309 0.331 0.041 RESID 144 (N): -2.689 0.026 0.719 -0.829 -0.409 0.058 RESID 145 (F): 0.801 -0.047 -0.168 1.218 0.648 -0.710 RESID 146 (V): 3.500 -0.260 ----- 0.291 1.498 -0.530 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 140 Average Difference: -0.253 +/- 2.734 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 149 Average Difference: -0.037 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.982 ppm Count: 139 Average Difference: -0.115 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 146 Average Difference: -0.198 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 143 Average Difference: -0.237 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 140 Average Difference: -0.166 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.004 1.457 RESID 1 (M): HA 4.581 4.581 4.716 -0.135 RESID 1 (M): C 175.184 175.184 176.520 -1.336 RESID 1 (M): CA 55.447 55.447 55.315 0.133 RESID 1 (M): CB 34.107 34.107 34.476 -0.369 RESID 1 (M): H 8.431 8.431 8.556 -0.125 RESID 2 (L): N 123.575 123.575 125.820 -2.245 RESID 2 (L): HA 4.470 4.470 4.168 0.302 RESID 2 (L): C 176.479 176.479 176.344 0.135 RESID 2 (L): CA 54.544 54.544 55.686 -1.142 RESID 2 (L): CB 43.200 43.200 42.118 1.082 RESID 2 (L): H 8.678 8.678 7.904 0.774 RESID 3 (T): N 119.326 119.326 117.363 1.963 RESID 3 (T): HA 4.398 4.398 4.676 -0.278 RESID 3 (T): C 173.920 173.920 175.750 -1.830 RESID 3 (T): CA 61.025 61.025 61.035 -0.010 RESID 3 (T): CB 71.090 71.090 70.151 0.939 RESID 3 (T): H 8.541 8.541 7.789 0.752 RESID 4 (L): N 122.107 122.107 120.149 1.958 RESID 4 (L): HA 3.288 3.288 3.747 -0.459 RESID 4 (L): CA 59.092 59.092 58.008 1.084 RESID 4 (L): CB 38.806 38.806 38.895 -0.089 RESID 4 (L): H 8.777 8.777 8.242 0.535 RESID 5 (P): HA 4.346 4.346 4.379 -0.033 RESID 5 (P): C 179.812 179.812 177.965 1.847 RESID 5 (P): CA 66.260 66.260 64.929 1.331 RESID 5 (P): CB 31.059 31.059 31.034 0.025 RESID 6 (E): N 117.744 117.744 116.703 1.041 RESID 6 (E): HA 4.026 4.026 4.274 -0.248 RESID 6 (E): C 178.359 178.359 176.957 1.402 RESID 6 (E): CA 59.103 59.103 57.950 1.153 RESID 6 (E): CB 30.270 30.270 30.125 0.145 RESID 6 (E): H 7.088 7.088 7.732 -0.644 RESID 7 (Y): N 120.825 120.825 117.768 3.057 RESID 7 (Y): HA 3.895 3.895 4.512 -0.617 RESID 7 (Y): C 176.641 176.641 176.942 -0.301 RESID 7 (Y): CA 61.519 61.519 59.240 2.279 RESID 7 (Y): CB 37.727 37.727 39.179 -1.452 RESID 7 (Y): H 8.310 8.310 7.732 0.578 RESID 8 (N): N 118.086 118.086 118.966 -0.880 RESID 8 (N): HA 4.318 4.318 4.186 0.132 RESID 8 (N): C 179.060 179.060 177.556 1.504 RESID 8 (N): CA 55.774 55.774 55.306 0.468 RESID 8 (N): CB 38.309 38.309 38.037 0.272 RESID 8 (N): H 8.791 8.791 8.338 0.453 RESID 9 (E): N 120.057 120.057 119.671 0.386 RESID 9 (E): HA 4.113 4.113 4.161 -0.048 RESID 9 (E): C 177.853 177.853 177.025 0.828 RESID 9 (E): CA 58.506 58.506 58.539 -0.033 RESID 9 (E): CB 29.641 29.641 29.330 0.311 RESID 9 (E): H 8.013 8.013 8.357 -0.344 RESID 10 (Q): N 116.468 116.468 115.427 1.041 RESID 10 (Q): HA 4.450 4.450 4.644 -0.194 RESID 10 (Q): C 177.470 177.470 175.995 1.475 RESID 10 (Q): CA 56.997 56.997 54.902 2.095 RESID 10 (Q): CB 30.725 30.725 29.690 1.035 RESID 10 (Q): H 7.488 7.488 7.389 0.099 RESID 11 (I): N 124.393 124.393 122.502 1.891 RESID 11 (I): HA 3.828 3.828 3.731 0.097 RESID 11 (I): CA 63.506 63.506 65.760 -2.254 RESID 11 (I): CB 34.258 34.258 35.609 -1.351 RESID 11 (I): H 7.605 7.605 7.188 0.417 RESID 12 (P): HA 4.237 4.237 4.519 -0.282 RESID 12 (P): C 179.113 179.113 176.990 2.123 RESID 12 (P): CA 66.427 66.427 64.517 1.910 RESID 12 (P): CB 31.077 31.077 30.812 0.265 RESID 13 (N): N 115.499 115.499 117.325 -1.826 RESID 13 (N): HA 4.592 4.592 4.767 -0.175 RESID 13 (N): C 178.208 178.208 177.193 1.015 RESID 13 (N): CA 55.791 55.791 54.889 0.902 RESID 13 (N): CB 38.044 38.044 38.464 -0.420 RESID 13 (N): H 7.793 7.793 8.031 -0.238 RESID 14 (V): N 121.205 121.205 121.704 -0.499 RESID 14 (V): HA 3.700 3.700 3.807 -0.107 RESID 14 (V): C 176.999 176.999 177.683 -0.684 RESID 14 (V): CA 66.544 66.544 65.777 0.767 RESID 14 (V): CB 31.425 31.425 31.489 -0.064 RESID 14 (V): H 7.704 7.704 7.958 -0.254 RESID 15 (R): N 121.067 121.067 119.250 1.817 RESID 15 (R): HA 3.714 3.714 4.011 -0.297 RESID 15 (R): C 178.150 178.150 178.251 -0.101 RESID 15 (R): CA 60.520 60.520 59.836 0.684 RESID 15 (R): CB 30.215 30.215 29.560 0.655 RESID 15 (R): H 8.855 8.855 7.760 1.095 RESID 16 (S): N 112.741 112.741 116.011 -3.270 RESID 16 (S): HA 4.245 4.245 4.314 -0.069 RESID 16 (S): C 177.177 177.177 176.790 0.387 RESID 16 (S): CA 61.756 61.756 61.074 0.682 RESID 16 (S): CB 62.785 62.785 62.673 0.112 RESID 16 (S): H 7.987 7.987 7.828 0.159 RESID 17 (L): N 122.703 122.703 120.070 2.633 RESID 17 (L): HA 4.257 4.257 4.451 -0.194 RESID 17 (L): C 179.350 179.350 179.033 0.317 RESID 17 (L): CA 58.484 58.484 57.196 1.288 RESID 17 (L): CB 42.475 42.475 41.338 1.137 RESID 17 (L): H 7.728 7.728 7.659 0.069 RESID 18 (L): N 116.536 116.536 122.480 -5.944 RESID 18 (L): HA 4.231 4.231 4.350 -0.119 RESID 18 (L): C 178.556 178.556 178.960 -0.404 RESID 18 (L): CA 57.275 57.275 57.985 -0.710 RESID 18 (L): CB 41.716 41.716 41.043 0.673 RESID 18 (L): H 8.367 8.367 8.861 -0.494 RESID 19 (T): N 111.172 111.172 111.721 -0.549 RESID 19 (T): HA 4.072 4.072 4.126 -0.054 RESID 19 (T): C 175.433 175.433 175.876 -0.443 RESID 19 (T): CA 65.421 65.421 65.292 0.129 RESID 19 (T): CB 69.541 69.541 68.081 1.460 RESID 19 (T): H 7.926 7.926 7.897 0.029 RESID 20 (K): N 117.696 117.696 118.783 -1.087 RESID 20 (K): HA 4.351 4.351 4.183 0.168 RESID 20 (K): C 176.229 176.229 177.208 -0.979 RESID 20 (K): CA 56.514 56.514 56.339 0.175 RESID 20 (K): CB 32.349 32.349 31.940 0.409 RESID 20 (K): H 7.350 7.350 7.976 -0.626 RESID 21 (W): N 123.258 123.258 122.931 0.327 RESID 21 (W): HA 4.768 4.768 4.849 -0.081 RESID 21 (W): C 177.333 177.333 176.494 0.839 RESID 21 (W): CA 54.466 54.466 57.977 -3.510 RESID 21 (W): CB 28.882 28.882 28.421 0.461 RESID 21 (W): H 7.710 7.710 8.244 -0.534 RESID 22 (A): N 133.336 133.336 128.076 5.260 RESID 22 (A): HA 4.146 4.146 4.335 -0.189 RESID 22 (A): C 177.467 177.467 177.565 -0.098 RESID 22 (A): CA 54.855 54.855 53.110 1.745 RESID 22 (A): CB 18.964 18.964 19.276 -0.312 RESID 22 (A): H 9.658 9.658 8.614 1.044 RESID 23 (K): N 111.352 111.352 117.663 -6.311 RESID 23 (K): HA 4.000 4.000 4.153 -0.153 RESID 23 (K): C 175.467 175.467 175.873 -0.406 RESID 23 (K): CA 56.522 56.522 57.805 -1.283 RESID 23 (K): CB 33.306 33.306 32.587 0.720 RESID 23 (K): H 5.756 5.756 8.355 -2.599 RESID 24 (V): N 119.937 119.937 118.161 1.776 RESID 24 (V): HA 3.378 3.378 3.765 -0.387 RESID 24 (V): C 175.634 175.634 175.935 -0.301 RESID 24 (V): CA 64.463 64.463 63.013 1.450 RESID 24 (V): CB 32.021 32.021 30.759 1.262 RESID 24 (V): H 7.179 7.179 7.218 -0.039 RESID 25 (E): N 127.218 127.218 128.689 -1.471 RESID 25 (E): HA 4.408 4.408 4.239 0.169 RESID 25 (E): C 176.448 176.448 176.161 0.287 RESID 25 (E): CA 56.976 56.976 57.405 -0.429 RESID 25 (E): CB 31.406 31.406 30.740 0.666 RESID 25 (E): H 9.017 9.017 8.777 0.240 RESID 26 (R): N 117.397 117.397 119.519 -2.122 RESID 26 (R): HA 4.527 4.527 4.515 0.012 RESID 26 (R): C 173.508 173.508 174.022 -0.514 RESID 26 (R): CA 56.216 56.216 54.952 1.264 RESID 26 (R): CB 33.963 33.963 32.126 1.837 RESID 26 (R): H 7.521 7.521 7.436 0.085 RESID 27 (I): N 123.297 123.297 126.165 -2.868 RESID 27 (I): HA 4.681 4.681 4.446 0.235 RESID 27 (I): C 173.872 173.872 175.231 -1.359 RESID 27 (I): CA 61.090 61.090 60.393 0.697 RESID 27 (I): CB 40.685 40.685 37.991 2.694 RESID 27 (I): H 8.662 8.662 8.511 0.151 RESID 28 (Q): N 125.810 125.810 128.259 -2.449 RESID 28 (Q): HA 4.752 4.752 4.724 0.028 RESID 28 (Q): C 174.329 174.329 174.147 0.182 RESID 28 (Q): CA 54.069 54.069 53.827 0.242 RESID 28 (Q): CB 32.942 32.942 33.097 -0.155 RESID 28 (Q): H 9.282 9.282 8.527 0.755 RESID 29 (D): N 125.001 125.001 121.628 3.373 RESID 29 (D): HA 4.886 4.886 5.211 -0.325 RESID 29 (D): C 175.522 175.522 174.760 0.762 RESID 29 (D): CA 55.456 55.456 52.489 2.966 RESID 29 (D): CB 41.323 41.323 43.535 -2.212 RESID 29 (D): H 8.666 8.666 8.448 0.218 RESID 30 (V): N 116.978 116.978 113.725 3.253 RESID 30 (V): HA 4.644 4.644 4.564 0.080 RESID 30 (V): C 175.448 175.448 176.196 -0.748 RESID 30 (V): CA 59.178 59.178 59.004 0.174 RESID 30 (V): CB 35.124 35.124 34.522 0.602 RESID 30 (V): H 7.784 7.784 7.772 0.012 RESID 31 (Q): N 121.763 121.763 119.351 2.412 RESID 31 (Q): HA 4.033 4.033 4.428 -0.395 RESID 31 (Q): C 176.620 176.620 175.090 1.530 RESID 31 (Q): CA 58.183 58.183 56.717 1.466 RESID 31 (Q): CB 28.042 28.042 28.487 -0.445 RESID 31 (Q): H 8.515 8.515 8.716 -0.201 RESID 32 (D): N 121.199 121.199 117.626 3.573 RESID 32 (D): HA 4.975 4.975 4.893 0.082 RESID 32 (D): C 176.998 176.998 175.324 1.674 RESID 32 (D): CA 55.528 55.528 53.975 1.553 RESID 32 (D): CB 40.659 40.659 41.397 -0.738 RESID 32 (D): H 9.134 9.134 8.099 1.035 RESID 33 (G): N 106.691 106.691 106.519 0.172 RESID 33 (G): C 171.453 171.453 172.338 -0.885 RESID 33 (G): CA 47.365 47.365 45.734 1.631 RESID 33 (G): H 8.104 8.104 7.639 0.465 RESID 34 (L): N 119.801 119.801 121.169 -1.368 RESID 34 (L): HA 5.283 5.283 4.944 0.339 RESID 34 (L): C 174.568 174.568 174.112 0.456 RESID 34 (L): CA 53.568 53.568 55.334 -1.766 RESID 34 (L): CB 49.272 49.272 46.724 2.549 RESID 34 (L): H 8.491 8.491 7.877 0.614 RESID 35 (Q): N 121.349 121.349 120.257 1.092 RESID 35 (Q): HA 5.217 5.217 5.410 -0.193 RESID 35 (Q): C 174.530 174.530 173.847 0.683 RESID 35 (Q): CA 54.764 54.764 55.176 -0.412 RESID 35 (Q): CB 31.480 31.480 31.504 -0.024 RESID 35 (Q): H 8.992 8.992 8.850 0.142 RESID 36 (L): N 126.882 126.882 125.245 1.637 RESID 36 (L): HA 5.358 5.358 5.185 0.173 RESID 36 (L): C 174.519 174.519 176.335 -1.816 RESID 36 (L): CA 54.931 54.931 52.109 2.822 RESID 36 (L): CB 45.251 45.251 43.648 1.603 RESID 36 (L): H 9.826 9.826 8.038 1.788 RESID 37 (D): N 122.748 122.748 120.439 2.309 RESID 37 (D): HA 5.449 5.449 4.935 0.514 RESID 37 (D): C 175.197 175.197 175.107 0.090 RESID 37 (D): CA 53.379 53.379 53.279 0.100 RESID 37 (D): CB 42.062 42.062 41.688 0.374 RESID 37 (D): H 8.556 8.556 8.333 0.223 RESID 38 (V): N 124.835 124.835 123.495 1.340 RESID 38 (V): HA 4.141 4.141 3.873 0.268 RESID 38 (V): C 174.081 174.081 175.419 -1.338 RESID 38 (V): CA 60.442 60.442 61.736 -1.294 RESID 38 (V): CB 34.594 34.594 32.426 2.168 RESID 38 (V): H 9.495 9.495 8.727 0.768 RESID 39 (R): N 131.221 131.221 126.643 4.578 RESID 39 (R): HA 4.516 4.516 4.597 -0.081 RESID 39 (R): C 174.144 174.144 175.965 -1.821 RESID 39 (R): CA 53.504 53.504 53.438 0.066 RESID 39 (R): CB 28.119 28.119 28.216 -0.097 RESID 39 (R): H 9.046 9.046 8.291 0.755 RESID 40 (L): N 129.501 129.501 121.775 7.726 RESID 40 (L): HA 4.026 4.026 3.958 0.068 RESID 40 (L): C 176.934 176.934 176.992 -0.058 RESID 40 (L): CA 57.863 57.863 57.217 0.646 RESID 40 (L): CB 43.748 43.748 42.391 1.357 RESID 40 (L): H 7.786 7.786 8.045 -0.259 RESID 41 (K): N 112.553 112.553 114.702 -2.149 RESID 41 (K): HA 4.694 4.694 4.454 0.240 RESID 41 (K): CA 54.179 54.179 55.426 -1.247 RESID 41 (K): CB 36.003 36.003 34.907 1.096 RESID 41 (K): H 8.313 8.313 7.550 0.763 RESID 42 (T): HA 3.860 3.860 4.176 -0.316 RESID 42 (T): C 174.883 174.883 174.616 0.267 RESID 42 (T): CA 66.494 66.494 65.229 1.265 RESID 42 (T): CB 68.508 68.508 68.797 -0.289 RESID 43 (D): N 114.795 114.795 117.332 -2.537 RESID 43 (D): HA 4.829 4.829 4.827 0.002 RESID 43 (D): C 176.791 176.791 174.746 2.045 RESID 43 (D): CA 52.921 52.921 53.622 -0.701 RESID 43 (D): CB 42.070 42.070 41.663 0.407 RESID 43 (D): H 7.759 7.759 8.142 -0.383 RESID 44 (T): N 115.323 115.323 117.420 -2.097 RESID 44 (T): HA 5.303 5.303 4.981 0.322 RESID 44 (T): C 171.480 171.480 172.911 -1.431 RESID 44 (T): CA 62.732 62.732 62.019 0.713 RESID 44 (T): CB 72.378 72.378 71.985 0.393 RESID 44 (T): H 7.551 7.551 8.182 -0.631 RESID 45 (L): N 130.323 130.323 128.605 1.718 RESID 45 (L): HA 4.954 4.954 5.217 -0.263 RESID 45 (L): C 174.048 174.048 174.222 -0.174 RESID 45 (L): CA 53.357 53.357 53.473 -0.116 RESID 45 (L): CB 45.735 45.735 45.788 -0.053 RESID 45 (L): H 9.590 9.590 8.477 1.113 RESID 46 (L): N 127.468 127.468 128.567 -1.099 RESID 46 (L): HA 5.150 5.150 5.136 0.014 RESID 46 (L): C 173.309 173.309 174.866 -1.557 RESID 46 (L): CA 53.587 53.587 53.082 0.505 RESID 46 (L): CB 45.122 45.122 44.018 1.104 RESID 46 (L): H 9.673 9.673 9.197 0.476 RESID 47 (E): N 131.371 131.371 127.305 4.066 RESID 47 (E): HA 5.222 5.222 4.862 0.360 RESID 47 (E): C 173.970 173.970 174.736 -0.766 RESID 47 (E): CA 54.673 54.673 55.538 -0.865 RESID 47 (E): CB 31.910 31.910 31.515 0.395 RESID 47 (E): H 9.400 9.400 8.385 1.015 RESID 48 (L): N 129.742 129.742 125.957 3.785 RESID 48 (L): HA 4.987 4.987 4.523 0.464 RESID 48 (L): C 174.115 174.115 175.016 -0.901 RESID 48 (L): CA 54.673 54.673 54.172 0.501 RESID 48 (L): CB 45.638 45.638 44.287 1.351 RESID 48 (L): H 9.433 9.433 7.936 1.497 RESID 49 (H): N 126.356 126.356 125.312 1.044 RESID 49 (H): HA 5.420 5.420 5.293 0.127 RESID 49 (H): C 174.293 174.293 174.828 -0.535 RESID 49 (H): CA 55.626 55.626 53.444 2.182 RESID 49 (H): CB 33.850 33.850 30.929 2.921 RESID 49 (H): H 9.575 9.575 9.070 0.505 RESID 50 (I): N 123.679 123.679 126.559 -2.880 RESID 50 (I): HA 5.246 5.246 4.694 0.552 RESID 50 (I): C 175.021 175.021 174.574 0.447 RESID 50 (I): CA 60.592 60.592 60.576 0.016 RESID 50 (I): CB 40.771 40.771 39.744 1.027 RESID 50 (I): H 8.991 8.991 8.056 0.935 RESID 51 (Y): N 126.281 126.281 125.190 1.091 RESID 51 (Y): HA 5.471 5.471 5.562 -0.091 RESID 51 (Y): C 171.145 171.145 172.733 -1.588 RESID 51 (Y): CA 55.612 55.612 55.606 0.006 RESID 51 (Y): CB 41.121 41.121 41.041 0.080 RESID 51 (Y): H 9.189 9.189 7.904 1.285 RESID 52 (Y): N 120.025 120.025 120.744 -0.719 RESID 52 (Y): HA 3.807 3.807 4.477 -0.670 RESID 52 (Y): C 173.874 173.874 173.882 -0.008 RESID 52 (Y): CA 56.962 56.962 55.587 1.375 RESID 52 (Y): CB 39.544 39.544 40.564 -1.020 RESID 52 (Y): H 7.985 7.985 8.677 -0.692 RESID 53 (D): N 127.411 127.411 126.016 1.395 RESID 53 (D): HA 4.693 4.693 4.805 -0.112 RESID 53 (D): C 175.962 175.962 175.603 0.359 RESID 53 (D): CA 52.977 52.977 53.065 -0.088 RESID 53 (D): CB 43.028 43.028 42.191 0.837 RESID 53 (D): H 7.449 7.449 8.102 -0.653 RESID 54 (H): N 124.486 124.486 121.491 2.995 RESID 54 (H): HA 3.979 3.979 4.348 -0.369 RESID 54 (H): C 175.406 175.406 175.453 -0.047 RESID 54 (H): CA 58.617 58.617 56.604 2.013 RESID 54 (H): CB 31.417 31.417 29.838 1.579 RESID 54 (H): H 8.512 8.512 8.906 -0.394 RESID 55 (V): N 120.625 120.625 115.698 4.927 RESID 55 (V): HA 3.536 3.536 3.905 -0.369 RESID 55 (V): C 177.379 177.379 175.347 2.032 RESID 55 (V): CA 65.174 65.174 63.674 1.500 RESID 55 (V): CB 31.274 31.274 32.293 -1.019 RESID 55 (V): H 8.397 8.397 7.771 0.626 RESID 56 (Y): N 115.771 115.771 115.600 0.171 RESID 56 (Y): HA 4.266 4.266 4.642 -0.376 RESID 56 (Y): C 174.645 174.645 175.476 -0.831 RESID 56 (Y): CA 58.726 58.726 57.244 1.482 RESID 56 (Y): CB 39.566 39.566 39.482 0.084 RESID 56 (Y): H 7.641 7.641 7.727 -0.086 RESID 57 (H): N 116.177 116.177 117.234 -1.057 RESID 57 (H): HA 3.747 3.747 3.970 -0.223 RESID 57 (H): C 172.860 172.860 173.447 -0.587 RESID 57 (H): CA 56.648 56.648 57.058 -0.410 RESID 57 (H): CB 25.302 25.302 27.095 -1.793 RESID 57 (H): H 7.764 7.764 8.020 -0.256 RESID 58 (V): N 104.729 104.729 110.646 -5.917 RESID 58 (V): HA 4.700 4.700 4.740 -0.040 RESID 58 (V): CA 56.332 56.332 58.437 -2.105 RESID 58 (V): CB 34.213 34.213 33.674 0.539 RESID 58 (V): H 6.310 6.310 6.982 -0.672 RESID 59 (P): HA 4.345 4.345 4.578 -0.233 RESID 59 (P): C 174.254 174.254 175.694 -1.440 RESID 59 (P): CA 61.590 61.590 61.619 -0.029 RESID 59 (P): CB 29.776 29.776 31.333 -1.557 RESID 60 (S): N 116.530 116.530 115.546 0.984 RESID 60 (S): HA 4.899 4.899 4.879 0.020 RESID 60 (S): CA 57.691 57.691 56.806 0.886 RESID 60 (S): CB 66.483 66.483 66.632 -0.149 RESID 60 (S): H 8.854 8.854 8.232 0.622 RESID 61 (I): HA 5.704 5.704 4.538 1.166 RESID 61 (I): C 176.160 176.160 174.000 2.160 RESID 61 (I): CA 59.918 59.918 61.220 -1.302 RESID 61 (I): CB 42.789 42.789 42.300 0.489 RESID 62 (K): N 123.794 123.794 127.924 -4.130 RESID 62 (K): HA 5.694 5.694 4.917 0.777 RESID 62 (K): C 174.598 174.598 174.568 0.030 RESID 62 (K): CA 54.508 54.508 55.378 -0.870 RESID 62 (K): CB 35.703 35.703 35.056 0.647 RESID 62 (K): H 9.011 9.011 8.507 0.504 RESID 63 (F): N 116.267 116.267 122.672 -6.405 RESID 63 (F): HA 6.313 6.313 5.399 0.914 RESID 63 (F): C 173.139 173.139 173.635 -0.496 RESID 63 (F): CA 56.593 56.593 55.506 1.087 RESID 63 (F): CB 42.941 42.941 42.894 0.047 RESID 63 (F): H 9.776 9.776 7.802 1.974 RESID 64 (R): N 116.428 116.428 119.026 -2.598 RESID 64 (R): HA 4.781 4.781 4.818 -0.037 RESID 64 (R): C 173.867 173.867 175.082 -1.215 RESID 64 (R): CA 55.757 55.757 54.751 1.006 RESID 64 (R): CB 35.068 35.068 33.332 1.736 RESID 64 (R): H 9.257 9.257 8.153 1.104 RESID 65 (L): N 121.826 121.826 123.747 -1.921 RESID 65 (L): HA 5.449 5.449 4.402 1.047 RESID 65 (L): C 174.002 174.002 176.668 -2.666 RESID 65 (L): CA 53.826 53.826 55.569 -1.744 RESID 65 (L): CB 46.672 46.672 42.931 3.741 RESID 65 (L): H 9.041 9.041 8.885 0.156 RESID 66 (W): N 120.671 120.671 122.846 -2.175 RESID 66 (W): HA 5.323 5.323 5.037 0.286 RESID 66 (W): C 175.763 175.763 175.276 0.487 RESID 66 (W): CA 55.082 55.082 56.551 -1.469 RESID 66 (W): CB 33.171 33.171 33.333 -0.162 RESID 66 (W): H 9.366 9.366 8.629 0.737 RESID 67 (S): N 117.273 117.273 117.994 -0.721 RESID 67 (S): HA 5.297 5.297 5.119 0.178 RESID 67 (S): C 174.327 174.327 174.453 -0.126 RESID 67 (S): CA 56.883 56.883 56.509 0.374 RESID 67 (S): CB 65.230 65.230 63.837 1.393 RESID 67 (S): H 9.750 9.750 9.285 0.465 RESID 68 (L): N 126.002 126.002 130.428 -4.426 RESID 68 (L): HA 4.758 4.758 4.459 0.299 RESID 68 (L): C 176.022 176.022 176.179 -0.157 RESID 68 (L): CA 54.379 54.379 55.848 -1.469 RESID 68 (L): CB 43.371 43.371 42.613 0.758 RESID 68 (L): H 8.119 8.119 7.974 0.145 RESID 69 (D): N 124.828 124.828 125.650 -0.822 RESID 69 (D): HA 4.781 4.781 4.912 -0.131 RESID 69 (D): C 176.396 176.396 175.892 0.504 RESID 69 (D): CA 54.383 54.383 53.772 0.612 RESID 69 (D): CB 41.992 41.992 43.124 -1.133 RESID 69 (D): H 8.572 8.572 8.066 0.506 RESID 70 (T): N 114.913 114.913 116.217 -1.304 RESID 70 (T): HA 4.531 4.531 4.476 0.055 RESID 70 (T): C 174.451 174.451 174.876 -0.425 RESID 70 (T): CA 61.742 61.742 61.525 0.217 RESID 70 (T): CB 69.950 69.950 68.883 1.067 RESID 70 (T): H 8.403 8.403 8.574 -0.171 RESID 71 (E): N 123.605 123.605 121.599 2.006 RESID 71 (E): HA 4.241 4.241 4.108 0.133 RESID 71 (E): C 176.451 176.451 177.521 -1.070 RESID 71 (E): CA 57.207 57.207 58.906 -1.699 RESID 71 (E): CB 30.410 30.410 29.784 0.626 RESID 71 (E): H 8.542 8.542 8.569 -0.027 RESID 72 (E): N 119.641 119.641 116.923 2.718 RESID 72 (E): HA 4.111 4.111 4.370 -0.259 RESID 72 (E): C 175.577 175.577 175.475 0.102 RESID 72 (E): CA 57.097 57.097 55.852 1.245 RESID 72 (E): CB 29.343 29.343 30.068 -0.725 RESID 72 (E): H 8.503 8.503 8.125 0.378 RESID 73 (D): N 117.882 117.882 118.721 -0.839 RESID 73 (D): HA 4.571 4.571 4.348 0.223 RESID 73 (D): C 176.077 176.077 175.357 0.720 RESID 73 (D): CA 54.494 54.494 55.308 -0.814 RESID 73 (D): CB 40.938 40.938 39.090 1.848 RESID 73 (D): H 8.228 8.228 8.344 -0.116 RESID 74 (I): N 120.809 120.809 112.501 8.308 RESID 74 (I): HA 4.209 4.209 4.270 -0.061 RESID 74 (I): C 175.939 175.939 175.900 0.039 RESID 74 (I): CA 61.326 61.326 60.288 1.038 RESID 74 (I): CB 38.669 38.669 38.451 0.218 RESID 74 (I): H 8.089 8.089 8.069 0.020 RESID 75 (S): N 119.402 119.402 115.791 3.611 RESID 75 (S): HA 4.652 4.652 4.260 0.392 RESID 75 (S): C 174.313 174.313 174.282 0.031 RESID 75 (S): CA 58.778 58.778 58.431 0.347 RESID 75 (S): CB 63.860 63.860 62.756 1.104 RESID 75 (S): H 8.449 8.449 8.122 0.327 RESID 76 (S): N 118.644 118.644 115.620 3.024 RESID 76 (S): HA 4.588 4.588 4.610 -0.022 RESID 76 (S): C 173.094 173.094 173.344 -0.250 RESID 76 (S): CA 57.772 57.772 57.614 0.158 RESID 76 (S): CB 64.461 64.461 64.392 0.069 RESID 76 (S): H 8.280 8.280 7.742 0.538 RESID 77 (L): N 123.896 123.896 114.255 9.641 RESID 77 (L): HA 4.998 4.998 5.151 -0.153 RESID 77 (L): C 177.081 177.081 175.342 1.739 RESID 77 (L): CA 55.008 55.008 54.492 0.515 RESID 77 (L): CB 44.021 44.021 45.613 -1.592 RESID 77 (L): H 7.981 7.981 8.255 -0.274 RESID 78 (R): N 123.195 123.195 120.960 2.235 RESID 78 (R): HA 4.959 4.959 4.750 0.209 RESID 78 (R): C 174.994 174.994 174.459 0.535 RESID 78 (R): CA 54.664 54.664 55.082 -0.418 RESID 78 (R): CB 33.280 33.280 33.317 -0.037 RESID 78 (R): H 9.013 9.013 8.551 0.462 RESID 79 (L): N 128.388 128.388 126.644 1.744 RESID 79 (L): HA 3.778 3.778 3.901 -0.123 RESID 79 (L): C 177.216 177.216 175.781 1.435 RESID 79 (L): CA 56.049 56.049 56.150 -0.101 RESID 79 (L): CB 42.285 42.285 42.100 0.185 RESID 79 (L): H 8.807 8.807 8.560 0.247 RESID 80 (L): N 127.521 127.521 127.381 0.140 RESID 80 (L): HA 4.563 4.563 4.527 0.036 RESID 80 (L): C 176.354 176.354 176.363 -0.009 RESID 80 (L): CA 54.161 54.161 54.498 -0.337 RESID 80 (L): CB 43.410 43.410 43.233 0.177 RESID 80 (L): H 8.478 8.478 8.285 0.193 RESID 81 (T): N 121.108 121.108 117.482 3.626 RESID 81 (T): HA 4.391 4.391 4.576 -0.185 RESID 81 (T): C 173.678 173.678 174.125 -0.447 RESID 81 (T): CA 61.112 61.112 61.474 -0.362 RESID 81 (T): CB 68.941 68.941 69.108 -0.167 RESID 81 (T): H 8.735 8.735 8.194 0.541 RESID 82 (L): N 125.276 125.276 124.108 1.168 RESID 82 (L): HA 4.771 4.771 4.925 -0.154 RESID 82 (L): C 177.192 177.192 175.766 1.426 RESID 82 (L): CA 53.414 53.414 53.021 0.393 RESID 82 (L): CB 44.525 44.525 43.426 1.099 RESID 82 (L): H 7.985 7.985 7.925 0.060 RESID 83 (S): N 118.590 118.590 115.373 3.217 RESID 83 (S): HA 4.591 4.591 4.450 0.141 RESID 83 (S): C 174.317 174.317 175.550 -1.233 RESID 83 (S): CA 57.202 57.202 59.141 -1.939 RESID 83 (S): CB 65.345 65.345 64.048 1.297 RESID 83 (S): H 9.214 9.214 8.516 0.698 RESID 84 (D): N 121.149 121.149 120.841 0.308 RESID 84 (D): HA 4.343 4.343 4.566 -0.223 RESID 84 (D): C 178.027 178.027 178.022 0.005 RESID 84 (D): CA 58.791 58.791 57.036 1.755 RESID 84 (D): CB 41.986 41.986 40.623 1.363 RESID 84 (D): H 9.014 9.014 8.805 0.209 RESID 85 (S): N 111.874 111.874 114.088 -2.214 RESID 85 (S): HA 4.110 4.110 4.253 -0.143 RESID 85 (S): C 177.696 177.696 175.332 2.364 RESID 85 (S): CA 61.560 61.560 61.253 0.307 RESID 85 (S): CB 62.355 62.355 62.943 -0.588 RESID 85 (S): H 8.467 8.467 8.525 -0.058 RESID 86 (E): N 122.948 122.948 118.961 3.987 RESID 86 (E): HA 4.077 4.077 4.274 -0.197 RESID 86 (E): C 180.335 180.335 179.185 1.150 RESID 86 (E): CA 59.036 59.036 57.364 1.672 RESID 86 (E): CB 30.819 30.819 30.091 0.728 RESID 86 (E): H 7.660 7.660 7.402 0.258 RESID 87 (L): N 122.341 122.341 123.146 -0.805 RESID 87 (L): HA 3.883 3.883 3.941 -0.058 RESID 87 (L): C 178.818 178.818 178.197 0.621 RESID 87 (L): CA 58.074 58.074 58.255 -0.181 RESID 87 (L): CB 42.371 42.371 41.978 0.392 RESID 87 (L): H 8.878 8.878 8.228 0.650 RESID 88 (R): N 115.874 115.874 117.574 -1.700 RESID 88 (R): HA 4.126 4.126 4.010 0.116 RESID 88 (R): C 176.552 176.552 178.006 -1.454 RESID 88 (R): CA 58.720 58.720 58.346 0.374 RESID 88 (R): CB 29.785 29.785 29.382 0.403 RESID 88 (R): H 7.956 7.956 8.425 -0.469 RESID 89 (S): N 112.295 112.295 113.929 -1.634 RESID 89 (S): HA 4.565 4.565 4.313 0.252 RESID 89 (S): C 174.817 174.817 175.659 -0.842 RESID 89 (S): CA 60.043 60.043 60.911 -0.868 RESID 89 (S): CB 63.858 63.858 63.445 0.413 RESID 89 (S): H 7.481 7.481 7.918 -0.437 RESID 90 (I): N 116.577 116.577 114.376 2.201 RESID 90 (I): HA 4.438 4.438 4.315 0.123 RESID 90 (I): C 174.636 174.636 175.153 -0.517 RESID 90 (I): CA 62.262 62.262 61.733 0.529 RESID 90 (I): CB 40.609 40.609 38.993 1.616 RESID 90 (I): H 7.372 7.372 7.836 -0.464 RESID 91 (L): N 119.723 119.723 118.358 1.365 RESID 91 (L): HA 4.641 4.641 4.548 0.093 RESID 91 (L): C 175.178 175.178 175.939 -0.761 RESID 91 (L): CA 52.813 52.813 53.457 -0.644 RESID 91 (L): CB 43.673 43.673 43.392 0.282 RESID 91 (L): H 7.900 7.900 7.763 0.137 RESID 92 (N): N 119.687 119.687 118.596 1.091 RESID 92 (N): HA 4.983 4.983 4.891 0.092 RESID 92 (N): C 174.978 174.978 174.454 0.524 RESID 92 (N): CA 51.371 51.371 52.290 -0.919 RESID 92 (N): CB 37.731 37.731 40.015 -2.284 RESID 92 (N): H 8.916 8.916 8.420 0.496 RESID 93 (L): N 121.052 121.052 124.359 -3.307 RESID 93 (L): HA 3.946 3.946 4.462 -0.516 RESID 93 (L): C 177.367 177.367 178.563 -1.196 RESID 93 (L): CA 57.051 57.051 56.053 0.998 RESID 93 (L): CB 42.772 42.772 42.019 0.753 RESID 93 (L): H 8.172 8.172 8.679 -0.507 RESID 94 (G): N 105.340 105.340 108.244 -2.904 RESID 94 (G): C 176.133 176.133 175.528 0.605 RESID 94 (G): CA 47.349 47.349 47.004 0.345 RESID 94 (G): H 8.281 8.281 8.111 0.170 RESID 95 (T): N 117.040 117.040 117.061 -0.021 RESID 95 (T): HA 4.242 4.242 4.340 -0.098 RESID 95 (T): C 175.349 175.349 173.428 1.921 RESID 95 (T): CA 61.859 61.859 60.550 1.309 RESID 95 (T): CB 68.399 68.399 68.934 -0.535 RESID 95 (T): H 8.419 8.419 7.822 0.597 RESID 96 (F): N 122.590 122.590 120.394 2.196 RESID 96 (F): HA 4.722 4.722 4.669 0.053 RESID 96 (F): C 174.704 174.704 175.042 -0.338 RESID 96 (F): CA 58.599 58.599 56.813 1.786 RESID 96 (F): CB 39.149 39.149 42.240 -3.091 RESID 96 (F): H 8.517 8.517 7.935 0.582 RESID 97 (S): N 114.201 114.201 115.448 -1.247 RESID 97 (S): HA 4.859 4.859 4.755 0.104 RESID 97 (S): C 173.002 173.002 172.560 0.442 RESID 97 (S): CA 57.346 57.346 57.896 -0.550 RESID 97 (S): CB 65.739 65.739 65.860 -0.121 RESID 97 (S): H 9.129 9.129 8.653 0.476 RESID 98 (V): N 120.191 120.191 120.962 -0.771 RESID 98 (V): HA 5.519 5.519 4.829 0.690 RESID 98 (V): C 175.574 175.574 174.487 1.087 RESID 98 (V): CA 59.390 59.390 60.270 -0.880 RESID 98 (V): CB 35.426 35.426 35.743 -0.317 RESID 98 (V): H 8.655 8.655 8.652 0.003 RESID 99 (T): N 120.623 120.623 119.971 0.652 RESID 99 (T): HA 4.729 4.729 4.646 0.083 RESID 99 (T): C 172.605 172.605 172.302 0.303 RESID 99 (T): CA 61.114 61.114 61.610 -0.496 RESID 99 (T): CB 71.850 71.850 70.816 1.034 RESID 99 (T): H 8.997 8.997 8.826 0.171 RESID 100 (L): N 127.613 127.613 129.367 -1.754 RESID 100 (L): HA 4.949 4.949 5.246 -0.297 RESID 100 (L): C 176.666 176.666 175.818 0.848 RESID 100 (L): CA 54.689 54.689 53.727 0.962 RESID 100 (L): CB 43.166 43.166 43.255 -0.089 RESID 100 (L): H 8.766 8.766 8.577 0.189 RESID 101 (S): N 119.771 119.771 122.004 -2.233 RESID 101 (S): HA 4.749 4.749 4.863 -0.114 RESID 101 (S): C 173.477 173.477 173.149 0.328 RESID 101 (S): CA 57.514 57.514 56.786 0.728 RESID 101 (S): CB 65.024 65.024 65.054 -0.030 RESID 101 (S): H 8.926 8.926 8.762 0.164 RESID 102 (T): N 117.853 117.853 117.685 0.168 RESID 102 (T): HA 4.618 4.618 5.039 -0.421 RESID 102 (T): C 174.020 174.020 173.802 0.218 RESID 102 (T): CA 61.991 61.991 61.141 0.850 RESID 102 (T): CB 69.972 69.972 71.206 -1.234 RESID 102 (T): H 8.409 8.409 8.153 0.256 RESID 103 (D): N 125.295 125.295 123.499 1.796 RESID 103 (D): HA 4.708 4.708 4.848 -0.140 RESID 103 (D): C 176.908 176.908 178.732 -1.824 RESID 103 (D): CA 53.559 53.559 53.669 -0.110 RESID 103 (D): CB 42.245 42.245 43.036 -0.791 RESID 103 (D): H 8.598 8.598 8.208 0.390 RESID 104 (M): N 122.470 122.470 118.445 4.025 RESID 104 (M): HA 4.270 4.270 4.331 -0.061 RESID 104 (M): C 177.354 177.354 176.415 0.939 RESID 104 (M): CA 57.300 57.300 57.877 -0.577 RESID 104 (M): CB 32.108 32.108 32.289 -0.181 RESID 104 (M): H 8.719 8.719 8.603 0.116 RESID 105 (E): N 118.752 118.752 117.950 0.802 RESID 105 (E): HA 4.236 4.236 4.313 -0.077 RESID 105 (E): C 177.172 177.172 176.350 0.822 RESID 105 (E): CA 57.729 57.729 56.078 1.651 RESID 105 (E): CB 29.776 29.776 29.989 -0.213 RESID 105 (E): H 8.306 8.306 7.936 0.370 RESID 106 (M): N 116.736 116.736 115.885 0.851 RESID 106 (M): HA 4.329 4.329 4.186 0.143 RESID 106 (M): C 176.319 176.319 175.855 0.464 RESID 106 (M): CA 55.514 55.514 56.592 -1.078 RESID 106 (M): CB 31.566 31.566 31.855 -0.289 RESID 106 (M): H 8.206 8.206 7.830 0.376 RESID 107 (K): N 117.661 117.661 117.352 0.309 RESID 107 (K): HA 4.086 4.086 4.322 -0.236 RESID 107 (K): C 176.049 176.049 175.718 0.331 RESID 107 (K): CA 57.100 57.100 57.001 0.099 RESID 107 (K): CB 30.890 30.890 33.270 -2.380 RESID 107 (K): H 8.382 8.382 7.892 0.490 RESID 108 (S): N 113.019 113.019 115.557 -2.538 RESID 108 (S): HA 4.566 4.566 4.455 0.111 RESID 108 (S): C 172.969 172.969 172.034 0.935 RESID 108 (S): CA 56.997 56.997 57.264 -0.267 RESID 108 (S): CB 65.035 65.035 64.886 0.149 RESID 108 (S): H 7.892 7.892 7.761 0.131 RESID 109 (V): N 121.915 121.915 122.428 -0.513 RESID 109 (V): HA 4.402 4.402 4.681 -0.279 RESID 109 (V): C 174.706 174.706 174.006 0.700 RESID 109 (V): CA 61.974 61.974 60.545 1.429 RESID 109 (V): CB 33.080 33.080 35.239 -2.159 RESID 109 (V): H 7.878 7.878 7.979 -0.101 RESID 110 (Y): N 122.247 122.247 121.133 1.114 RESID 110 (Y): HA 4.336 4.336 4.566 -0.230 RESID 110 (Y): C 173.915 173.915 174.333 -0.418 RESID 110 (Y): CA 57.263 57.263 55.303 1.960 RESID 110 (Y): CB 43.222 43.222 40.990 2.232 RESID 110 (Y): H 8.317 8.317 8.262 0.055 RESID 111 (Y): N 117.096 117.096 118.546 -1.450 RESID 111 (Y): HA 4.869 4.869 4.745 0.124 RESID 111 (Y): C 175.418 175.418 175.253 0.165 RESID 111 (Y): CA 57.183 57.183 56.554 0.629 RESID 111 (Y): CB 38.681 38.681 36.958 1.723 RESID 111 (Y): H 8.690 8.690 8.689 0.001 RESID 112 (Y): N 120.208 120.208 122.923 -2.715 RESID 112 (Y): HA 4.939 4.939 4.748 0.191 RESID 112 (Y): C 176.674 176.674 176.552 0.122 RESID 112 (Y): CA 57.567 57.567 59.209 -1.642 RESID 112 (Y): CB 39.924 39.924 37.401 2.523 RESID 112 (Y): H 9.374 9.374 8.873 0.501 RESID 113 (I): N 121.490 121.490 125.574 -4.084 RESID 113 (I): HA 4.821 4.821 4.042 0.779 RESID 113 (I): C 176.329 176.329 176.334 -0.005 RESID 113 (I): CA 60.039 60.039 62.304 -2.265 RESID 113 (I): CB 36.965 36.965 38.497 -1.532 RESID 113 (I): H 8.076 8.076 8.721 -0.645 RESID 114 (N): N 129.212 129.212 125.102 4.110 RESID 114 (N): HA 4.701 4.701 4.504 0.197 RESID 114 (N): C 175.914 175.914 174.522 1.392 RESID 114 (N): CA 55.022 55.022 54.576 0.446 RESID 114 (N): CB 38.549 38.549 38.944 -0.395 RESID 114 (N): H 8.959 8.959 8.506 0.453 RESID 115 (N): N 121.613 121.613 122.385 -0.772 RESID 115 (N): HA 4.869 4.869 5.122 -0.253 RESID 115 (N): C 178.040 178.040 175.349 2.691 RESID 115 (N): CA 52.780 52.780 52.552 0.228 RESID 115 (N): CB 39.096 39.096 39.275 -0.179 RESID 115 (N): H 8.464 8.464 8.389 0.075 RESID 116 (C): N 120.777 120.777 117.709 3.068 RESID 116 (C): HA 3.744 3.744 3.542 0.202 RESID 116 (C): C 174.635 174.635 174.212 0.423 RESID 116 (C): CA 60.087 60.087 60.584 -0.497 RESID 116 (C): CB 27.456 27.456 27.845 -0.389 RESID 116 (C): H 8.256 8.256 8.027 0.229 RESID 117 (D): N 119.926 119.926 117.857 2.069 RESID 117 (D): HA 4.899 4.899 4.855 0.044 RESID 117 (D): C 176.225 176.225 175.396 0.829 RESID 117 (D): CA 53.410 53.410 53.829 -0.419 RESID 117 (D): CB 40.174 40.174 40.308 -0.134 RESID 117 (D): H 8.420 8.420 7.980 0.440 RESID 118 (T): N 116.185 116.185 116.462 -0.277 RESID 118 (T): HA 4.315 4.315 4.291 0.024 RESID 118 (T): C 175.349 175.349 175.621 -0.272 RESID 118 (T): CA 66.029 66.029 65.128 0.901 RESID 118 (T): CB 69.654 69.654 69.832 -0.177 RESID 118 (T): H 7.712 7.712 8.489 -0.777 RESID 119 (D): N 120.938 120.938 121.716 -0.778 RESID 119 (D): HA 4.533 4.533 4.669 -0.136 RESID 119 (D): C 177.991 177.991 177.625 0.366 RESID 119 (D): CA 56.906 56.906 57.842 -0.936 RESID 119 (D): CB 40.937 40.937 40.723 0.214 RESID 119 (D): H 8.730 8.730 8.726 0.004 RESID 120 (A): N 122.818 122.818 118.638 4.180 RESID 120 (A): HA 4.178 4.178 4.302 -0.124 RESID 120 (A): C 178.787 178.787 177.963 0.824 RESID 120 (A): CA 53.891 53.891 53.603 0.288 RESID 120 (A): CB 18.471 18.471 18.491 -0.020 RESID 120 (A): H 8.033 8.033 8.432 -0.399 RESID 121 (N): N 116.085 116.085 116.727 -0.642 RESID 121 (N): HA 4.634 4.634 4.709 -0.075 RESID 121 (N): C 176.235 176.235 177.175 -0.940 RESID 121 (N): CA 54.496 54.496 54.673 -0.177 RESID 121 (N): CB 38.889 38.889 40.053 -1.164 RESID 121 (N): H 8.128 8.128 8.051 0.077 RESID 122 (V): N 117.803 117.803 118.706 -0.903 RESID 122 (V): HA 3.962 3.962 3.996 -0.034 RESID 122 (V): C 176.973 176.973 176.830 0.143 RESID 122 (V): CA 63.916 63.916 64.509 -0.593 RESID 122 (V): CB 32.895 32.895 32.684 0.210 RESID 122 (V): H 8.262 8.262 8.368 -0.106 RESID 123 (G): N 110.472 110.472 106.904 3.568 RESID 123 (G): C 174.107 174.107 174.900 -0.793 RESID 123 (G): CA 45.401 45.401 45.909 -0.508 RESID 123 (G): H 8.172 8.172 7.807 0.365 RESID 124 (S): N 113.065 113.065 115.512 -2.447 RESID 124 (S): HA 4.529 4.529 4.352 0.177 RESID 124 (S): C 174.664 174.664 174.770 -0.106 RESID 124 (S): CA 58.981 58.981 59.916 -0.935 RESID 124 (S): CB 64.492 64.492 63.985 0.507 RESID 124 (S): H 8.139 8.139 8.242 -0.103 RESID 125 (D): N 121.312 121.312 121.231 0.081 RESID 125 (D): HA 4.707 4.707 4.385 0.322 RESID 125 (D): C 177.029 177.029 176.317 0.712 RESID 125 (D): CA 54.232 54.232 53.899 0.333 RESID 125 (D): CB 40.878 40.878 41.279 -0.401 RESID 125 (D): H 8.146 8.146 8.364 -0.218 RESID 126 (V): N 123.444 123.444 118.756 4.688 RESID 126 (V): HA 3.826 3.826 3.732 0.094 RESID 126 (V): C 177.304 177.304 177.348 -0.044 RESID 126 (V): CA 65.899 65.899 64.033 1.866 RESID 126 (V): CB 32.222 32.222 31.562 0.660 RESID 126 (V): H 8.474 8.474 8.255 0.219 RESID 127 (E): N 120.874 120.874 119.961 0.913 RESID 127 (E): HA 3.933 3.933 4.139 -0.206 RESID 127 (E): CA 58.660 58.660 59.022 -0.362 RESID 127 (E): CB 29.080 29.080 29.506 -0.426 RESID 127 (E): H 8.504 8.504 8.290 0.214 RESID 128 (H): HA 4.749 4.749 5.024 -0.275 RESID 128 (H): C 174.898 174.898 174.959 -0.061 RESID 128 (H): CA 56.448 56.448 53.689 2.759 RESID 128 (H): CB 29.045 29.045 28.406 0.639 RESID 129 (Y): N 122.615 122.615 123.402 -0.787 RESID 129 (Y): HA 4.000 4.000 4.373 -0.373 RESID 129 (Y): C 178.544 178.544 176.264 2.280 RESID 129 (Y): CA 62.108 62.108 61.814 0.294 RESID 129 (Y): CB 39.542 39.542 38.764 0.778 RESID 129 (Y): H 8.118 8.118 7.851 0.267 RESID 130 (L): N 116.037 116.037 117.866 -1.829 RESID 130 (L): HA 4.349 4.349 4.246 0.103 RESID 130 (L): C 179.368 179.368 178.975 0.393 RESID 130 (L): CA 58.816 58.816 57.413 1.403 RESID 130 (L): CB 41.369 41.369 41.003 0.366 RESID 130 (L): H 9.092 9.092 8.550 0.542 RESID 131 (T): N 113.629 113.629 110.293 3.336 RESID 131 (T): HA 4.007 4.007 4.318 -0.311 RESID 131 (T): C 177.255 177.255 176.473 0.782 RESID 131 (T): CA 66.505 66.505 64.856 1.649 RESID 131 (T): CB 68.052 68.052 68.431 -0.379 RESID 131 (T): H 8.129 8.129 7.891 0.238 RESID 132 (R): N 124.720 124.720 122.929 1.791 RESID 132 (R): HA 4.116 4.116 4.220 -0.104 RESID 132 (R): C 178.921 178.921 178.492 0.429 RESID 132 (R): CA 60.037 60.037 59.706 0.331 RESID 132 (R): CB 30.274 30.274 30.186 0.088 RESID 132 (R): H 8.187 8.187 8.319 -0.132 RESID 133 (W): N 120.307 120.307 120.856 -0.549 RESID 133 (W): HA 4.227 4.227 4.278 -0.051 RESID 133 (W): C 177.823 177.823 178.191 -0.368 RESID 133 (W): CA 62.470 62.470 61.784 0.686 RESID 133 (W): CB 28.755 28.755 29.013 -0.258 RESID 133 (W): H 9.167 9.167 8.718 0.449 RESID 134 (I): N 117.595 117.595 119.336 -1.741 RESID 134 (I): HA 3.583 3.583 3.178 0.405 RESID 134 (I): C 176.333 176.333 177.739 -1.406 RESID 134 (I): CA 60.708 60.708 64.210 -3.502 RESID 134 (I): CB 37.133 37.133 37.994 -0.861 RESID 134 (I): H 9.000 9.000 7.771 1.229 RESID 135 (S): N 116.548 116.548 113.727 2.821 RESID 135 (S): HA 3.931 3.931 4.245 -0.314 RESID 135 (S): C 174.339 174.339 175.871 -1.532 RESID 135 (S): CA 62.535 62.535 61.180 1.355 RESID 135 (S): CB 62.820 62.820 63.144 -0.324 RESID 135 (S): H 7.592 7.592 8.158 -0.566 RESID 136 (L): N 119.693 119.693 120.318 -0.625 RESID 136 (L): HA 4.197 4.197 4.283 -0.086 RESID 136 (L): C 178.376 178.376 177.507 0.869 RESID 136 (L): CA 57.116 57.116 56.877 0.240 RESID 136 (L): CB 42.988 42.988 42.817 0.171 RESID 136 (L): H 7.247 7.247 7.540 -0.293 RESID 137 (Y): N 116.295 116.295 115.947 0.348 RESID 137 (Y): HA 3.644 3.644 4.049 -0.405 RESID 137 (Y): C 178.142 178.142 177.453 0.689 RESID 137 (Y): CA 61.396 61.396 60.013 1.383 RESID 137 (Y): CB 37.907 37.907 38.418 -0.511 RESID 137 (Y): H 8.057 8.057 7.979 0.078 RESID 138 (I): N 117.755 117.755 121.679 -3.924 RESID 138 (I): HA 3.818 3.818 3.754 0.064 RESID 138 (I): C 176.943 176.943 176.206 0.737 RESID 138 (I): CA 61.684 61.684 60.743 0.941 RESID 138 (I): CB 36.768 36.768 37.432 -0.664 RESID 138 (I): H 8.371 8.371 8.397 -0.026 RESID 139 (R): N 118.103 118.103 118.646 -0.543 RESID 139 (R): HA 4.075 4.075 4.365 -0.290 RESID 139 (R): C 176.776 176.776 176.680 0.096 RESID 139 (R): CA 57.529 57.529 58.276 -0.747 RESID 139 (R): CB 29.841 29.841 30.061 -0.220 RESID 139 (R): H 6.762 6.762 7.855 -1.093 RESID 140 (I): N 117.603 117.603 118.068 -0.465 RESID 140 (I): HA 3.771 3.771 4.098 -0.327 RESID 140 (I): C 176.448 176.448 175.963 0.485 RESID 140 (I): CA 63.370 63.370 62.419 0.951 RESID 140 (I): CB 38.819 38.819 38.080 0.739 RESID 140 (I): H 7.056 7.056 7.097 -0.041 RESID 141 (F): N 114.969 114.969 118.257 -3.288 RESID 141 (F): HA 4.394 4.394 4.604 -0.210 RESID 141 (F): C 175.503 175.503 174.304 1.199 RESID 141 (F): CA 58.126 58.126 58.915 -0.789 RESID 141 (F): CB 40.438 40.438 41.984 -1.546 RESID 141 (F): H 7.287 7.287 7.448 -0.161 RESID 142 (D): N 116.492 116.492 118.773 -2.281 RESID 142 (D): HA 4.745 4.745 4.968 -0.223 RESID 142 (D): C 175.131 175.131 175.833 -0.702 RESID 142 (D): CA 54.013 54.013 53.535 0.478 RESID 142 (D): CB 42.996 42.996 42.867 0.129 RESID 142 (D): H 7.697 7.697 8.137 -0.440 RESID 143 (L): N 126.435 126.435 126.134 0.301 RESID 143 (L): HA 4.186 4.186 4.337 -0.151 RESID 143 (L): C 177.297 177.297 176.830 0.467 RESID 143 (L): CA 56.940 56.940 55.822 1.117 RESID 143 (L): CB 42.609 42.609 41.925 0.684 RESID 143 (L): H 8.790 8.790 8.866 -0.076 RESID 144 (N): N 114.711 114.711 115.982 -1.271 RESID 144 (N): HA 4.823 4.823 4.833 -0.010 RESID 144 (N): C 174.879 174.879 174.703 0.176 RESID 144 (N): CA 53.151 53.151 53.801 -0.650 RESID 144 (N): CB 39.695 39.695 40.472 -0.777 RESID 144 (N): H 8.569 8.569 8.602 -0.033 RESID 145 (F): N 121.472 121.472 122.684 -1.212 RESID 145 (F): HA 4.509 4.509 4.263 0.246 RESID 145 (F): C 173.397 173.397 174.844 -1.447 RESID 145 (F): CA 57.895 57.895 58.861 -0.966 RESID 145 (F): CB 38.987 38.987 38.509 0.478 RESID 145 (F): H 7.214 7.214 7.383 -0.169 RESID 146 (V): N 128.813 128.813 125.248 3.565 RESID 146 (V): HA 4.072 4.072 4.409 -0.337 RESID 146 (V): CA 58.698 58.698 58.368 0.330 RESID 146 (V): CB 33.469 33.469 31.664 1.805 RESID 146 (V): H 7.666 7.666 7.579 0.087 N HA C CA CB H RESID 2 (L): -2.245 0.302 0.135 -1.142 1.082 0.774 RESID 3 (T): 1.963 -0.278 -1.830 -0.010 0.939 0.752 RESID 4 (L): 1.958 -0.459 ----- 1.084 -0.089 0.535 RESID 5 (P): ----- -0.033 1.847 1.331 0.025 ----- RESID 6 (E): 1.041 -0.248 1.402 1.153 0.145 -0.644 RESID 7 (Y): 3.057 -0.617 -0.301 2.279 -1.452 0.578 RESID 8 (N): -0.880 0.132 1.504 0.468 0.272 0.453 RESID 9 (E): 0.386 -0.048 0.828 -0.033 0.311 -0.344 RESID 10 (Q): 1.041 -0.194 1.475 2.095 1.035 0.099 RESID 11 (I): 1.891 0.097 ----- -2.254 -1.351 0.417 RESID 12 (P): ----- -0.282 2.123 1.910 0.265 ----- RESID 13 (N): -1.826 -0.175 1.015 0.902 -0.420 -0.238 RESID 14 (V): -0.499 -0.107 -0.684 0.767 -0.064 -0.254 RESID 15 (R): 1.817 -0.297 -0.101 0.684 0.655 1.095 RESID 16 (S): -3.270 -0.069 0.387 0.682 0.112 0.159 RESID 17 (L): 2.633 -0.194 0.317 1.288 1.137 0.069 RESID 18 (L): -5.944 -0.119 -0.404 -0.710 0.673 -0.494 RESID 19 (T): -0.549 -0.054 -0.443 0.129 1.460 0.029 RESID 20 (K): -1.087 0.168 -0.979 0.175 0.409 -0.626 RESID 21 (W): 0.327 -0.081 0.839 -3.510 0.461 -0.534 RESID 22 (A): 5.260 -0.189 -0.098 1.745 -0.312 1.044 RESID 23 (K): -6.311 -0.153 -0.406 -1.283 0.720 -2.599 RESID 24 (V): 1.776 -0.387 -0.301 1.450 1.262 -0.039 RESID 25 (E): -1.471 0.169 0.287 -0.429 0.666 0.240 RESID 26 (R): -2.122 0.012 -0.514 1.264 1.837 0.085 RESID 27 (I): -2.868 0.235 -1.359 0.697 2.694 0.151 RESID 28 (Q): -2.449 0.028 0.182 0.242 -0.155 0.755 RESID 29 (D): 3.373 -0.325 0.762 2.966 -2.212 0.218 RESID 30 (V): 3.253 0.080 -0.748 0.174 0.602 0.012 RESID 31 (Q): 2.412 -0.395 1.530 1.466 -0.445 -0.201 RESID 32 (D): 3.573 0.082 1.674 1.553 -0.738 1.035 RESID 33 (G): 0.172 ----- -0.885 1.631 ----- 0.465 RESID 34 (L): -1.368 0.339 0.456 -1.766 2.549 0.614 RESID 35 (Q): 1.092 -0.193 0.683 -0.412 -0.024 0.142 RESID 36 (L): 1.637 0.173 -1.816 2.822 1.603 1.788 RESID 37 (D): 2.309 0.514 0.090 0.100 0.374 0.223 RESID 38 (V): 1.340 0.268 -1.338 -1.294 2.168 0.768 RESID 39 (R): 4.578 -0.081 -1.821 0.066 -0.097 0.755 RESID 40 (L): 7.726 0.068 -0.058 0.646 1.357 -0.259 RESID 41 (K): -2.149 0.240 ----- -1.247 1.096 0.763 RESID 42 (T): ----- -0.316 0.267 1.265 -0.289 ----- RESID 43 (D): -2.537 0.002 2.045 -0.701 0.407 -0.383 RESID 44 (T): -2.097 0.322 -1.431 0.713 0.393 -0.631 RESID 45 (L): 1.718 -0.263 -0.174 -0.116 -0.053 1.113 RESID 46 (L): -1.099 0.014 -1.557 0.505 1.104 0.476 RESID 47 (E): 4.066 0.360 -0.766 -0.865 0.395 1.015 RESID 48 (L): 3.785 0.464 -0.901 0.501 1.351 1.497 RESID 49 (H): 1.044 0.127 -0.535 2.182 2.921 0.505 RESID 50 (I): -2.880 0.552 0.447 0.016 1.027 0.935 RESID 51 (Y): 1.091 -0.091 -1.588 0.006 0.080 1.285 RESID 52 (Y): -0.719 -0.670 -0.008 1.375 -1.020 -0.692 RESID 53 (D): 1.395 -0.112 0.359 -0.088 0.837 -0.653 RESID 54 (H): 2.995 -0.369 -0.047 2.013 1.579 -0.394 RESID 55 (V): 4.927 -0.369 2.032 1.500 -1.019 0.626 RESID 56 (Y): 0.171 -0.376 -0.831 1.482 0.084 -0.086 RESID 57 (H): -1.057 -0.223 -0.587 -0.410 -1.793 -0.256 RESID 58 (V): -5.917 -0.040 ----- -2.105 0.539 -0.672 RESID 59 (P): ----- -0.233 -1.440 -0.029 -1.557 ----- RESID 60 (S): 0.984 0.020 ----- 0.886 -0.149 0.622 RESID 61 (I): ----- 1.166 2.160 -1.302 0.489 ----- RESID 62 (K): -4.130 0.777 0.030 -0.870 0.647 0.504 RESID 63 (F): -6.405 0.914 -0.496 1.087 0.047 1.974 RESID 64 (R): -2.598 -0.037 -1.215 1.006 1.736 1.104 RESID 65 (L): -1.921 1.047 -2.666 -1.744 3.741 0.156 RESID 66 (W): -2.175 0.286 0.487 -1.469 -0.162 0.737 RESID 67 (S): -0.721 0.178 -0.126 0.374 1.393 0.465 RESID 68 (L): -4.426 0.299 -0.157 -1.469 0.758 0.145 RESID 69 (D): -0.822 -0.131 0.504 0.612 -1.133 0.506 RESID 70 (T): -1.304 0.055 -0.425 0.217 1.067 -0.171 RESID 71 (E): 2.006 0.133 -1.070 -1.699 0.626 -0.027 RESID 72 (E): 2.718 -0.259 0.102 1.245 -0.725 0.378 RESID 73 (D): -0.839 0.223 0.720 -0.814 1.848 -0.116 RESID 74 (I): 8.308 -0.061 0.039 1.038 0.218 0.020 RESID 75 (S): 3.611 0.392 0.031 0.347 1.104 0.327 RESID 76 (S): 3.024 -0.022 -0.250 0.158 0.069 0.538 RESID 77 (L): 9.641 -0.153 1.739 0.515 -1.592 -0.274 RESID 78 (R): 2.235 0.209 0.535 -0.418 -0.037 0.462 RESID 79 (L): 1.744 -0.123 1.435 -0.101 0.185 0.247 RESID 80 (L): 0.140 0.036 -0.009 -0.337 0.177 0.193 RESID 81 (T): 3.626 -0.185 -0.447 -0.362 -0.167 0.541 RESID 82 (L): 1.168 -0.154 1.426 0.393 1.099 0.060 RESID 83 (S): 3.217 0.141 -1.233 -1.939 1.297 0.698 RESID 84 (D): 0.308 -0.223 0.005 1.755 1.363 0.209 RESID 85 (S): -2.214 -0.143 2.364 0.307 -0.588 -0.058 RESID 86 (E): 3.987 -0.197 1.150 1.672 0.728 0.258 RESID 87 (L): -0.805 -0.058 0.621 -0.181 0.392 0.650 RESID 88 (R): -1.700 0.116 -1.454 0.374 0.403 -0.469 RESID 89 (S): -1.634 0.252 -0.842 -0.868 0.413 -0.437 RESID 90 (I): 2.201 0.123 -0.517 0.529 1.616 -0.464 RESID 91 (L): 1.365 0.093 -0.761 -0.644 0.282 0.137 RESID 92 (N): 1.091 0.092 0.524 -0.919 -2.284 0.496 RESID 93 (L): -3.307 -0.516 -1.196 0.998 0.753 -0.507 RESID 94 (G): -2.904 ----- 0.605 0.345 ----- 0.170 RESID 95 (T): -0.021 -0.098 1.921 1.309 -0.535 0.597 RESID 96 (F): 2.196 0.053 -0.338 1.786 -3.091 0.582 RESID 97 (S): -1.247 0.104 0.442 -0.550 -0.121 0.476 RESID 98 (V): -0.771 0.690 1.087 -0.880 -0.317 0.003 RESID 99 (T): 0.652 0.083 0.303 -0.496 1.034 0.171 RESID 100 (L): -1.754 -0.297 0.848 0.962 -0.089 0.189 RESID 101 (S): -2.233 -0.114 0.328 0.728 -0.030 0.164 RESID 102 (T): 0.168 -0.421 0.218 0.850 -1.234 0.256 RESID 103 (D): 1.796 -0.140 -1.824 -0.110 -0.791 0.390 RESID 104 (M): 4.025 -0.061 0.939 -0.577 -0.181 0.116 RESID 105 (E): 0.802 -0.077 0.822 1.651 -0.213 0.370 RESID 106 (M): 0.851 0.143 0.464 -1.078 -0.289 0.376 RESID 107 (K): 0.309 -0.236 0.331 0.099 -2.380 0.490 RESID 108 (S): -2.538 0.111 0.935 -0.267 0.149 0.131 RESID 109 (V): -0.513 -0.279 0.700 1.429 -2.159 -0.101 RESID 110 (Y): 1.114 -0.230 -0.418 1.960 2.232 0.055 RESID 111 (Y): -1.450 0.124 0.165 0.629 1.723 0.001 RESID 112 (Y): -2.715 0.191 0.122 -1.642 2.523 0.501 RESID 113 (I): -4.084 0.779 -0.005 -2.265 -1.532 -0.645 RESID 114 (N): 4.110 0.197 1.392 0.446 -0.395 0.453 RESID 115 (N): -0.772 -0.253 2.691 0.228 -0.179 0.075 RESID 116 (C): 3.068 0.202 0.423 -0.497 -0.389 0.229 RESID 117 (D): 2.069 0.044 0.829 -0.419 -0.134 0.440 RESID 118 (T): -0.277 0.024 -0.272 0.901 -0.177 -0.777 RESID 119 (D): -0.778 -0.136 0.366 -0.936 0.214 0.004 RESID 120 (A): 4.180 -0.124 0.824 0.288 -0.020 -0.399 RESID 121 (N): -0.642 -0.075 -0.940 -0.177 -1.164 0.077 RESID 122 (V): -0.903 -0.034 0.143 -0.593 0.210 -0.106 RESID 123 (G): 3.568 ----- -0.793 -0.508 ----- 0.365 RESID 124 (S): -2.447 0.177 -0.106 -0.935 0.507 -0.103 RESID 125 (D): 0.081 0.322 0.712 0.333 -0.401 -0.218 RESID 126 (V): 4.688 0.094 -0.044 1.866 0.660 0.219 RESID 127 (E): 0.913 -0.206 ----- -0.362 -0.426 0.214 RESID 128 (H): ----- -0.275 -0.061 2.759 0.639 ----- RESID 129 (Y): -0.787 -0.373 2.280 0.294 0.778 0.267 RESID 130 (L): -1.829 0.103 0.393 1.403 0.366 0.542 RESID 131 (T): 3.336 -0.311 0.782 1.649 -0.379 0.238 RESID 132 (R): 1.791 -0.104 0.429 0.331 0.088 -0.132 RESID 133 (W): -0.549 -0.051 -0.368 0.686 -0.258 0.449 RESID 134 (I): -1.741 0.405 -1.406 -3.502 -0.861 1.229 RESID 135 (S): 2.821 -0.314 -1.532 1.355 -0.324 -0.566 RESID 136 (L): -0.625 -0.086 0.869 0.240 0.171 -0.293 RESID 137 (Y): 0.348 -0.405 0.689 1.383 -0.511 0.078 RESID 138 (I): -3.924 0.064 0.737 0.941 -0.664 -0.026 RESID 139 (R): -0.543 -0.290 0.096 -0.747 -0.220 -1.093 RESID 140 (I): -0.465 -0.327 0.485 0.951 0.739 -0.041 RESID 141 (F): -3.288 -0.210 1.199 -0.789 -1.546 -0.161 RESID 142 (D): -2.281 -0.223 -0.702 0.478 0.129 -0.440 RESID 143 (L): 0.301 -0.151 0.467 1.117 0.684 -0.076 RESID 144 (N): -1.271 -0.010 0.176 -0.650 -0.777 -0.033 RESID 145 (F): -1.212 0.246 -1.447 -0.966 0.478 -0.169 RESID 146 (V): 3.565 -0.337 ----- 0.330 1.805 0.087 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 140 Average Difference: -0.318 +/- 2.758 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 149 Average Difference: -0.002 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.018 ppm Count: 139 Average Difference: -0.103 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.194 ppm Count: 146 Average Difference: -0.234 +/- 1.174 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 143 Average Difference: -0.225 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 140 Average Difference: -0.178 +/- 0.564 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 121.158 0.303 RESID 1 (M): HA 4.581 4.581 4.482 0.099 RESID 1 (M): C 175.184 175.184 175.854 -0.670 RESID 1 (M): CA 55.447 55.447 54.766 0.681 RESID 1 (M): CB 34.107 34.107 33.924 0.183 RESID 1 (M): H 8.431 8.431 8.328 0.103 RESID 2 (L): N 123.575 123.575 124.084 -0.509 RESID 2 (L): HA 4.470 4.470 4.205 0.265 RESID 2 (L): C 176.479 176.479 176.506 -0.027 RESID 2 (L): CA 54.544 54.544 55.560 -1.016 RESID 2 (L): CB 43.200 43.200 42.476 0.724 RESID 2 (L): H 8.678 8.678 7.850 0.828 RESID 3 (T): N 119.326 119.326 116.465 2.861 RESID 3 (T): HA 4.398 4.398 4.745 -0.347 RESID 3 (T): C 173.920 173.920 175.591 -1.671 RESID 3 (T): CA 61.025 61.025 60.302 0.723 RESID 3 (T): CB 71.090 71.090 70.691 0.399 RESID 3 (T): H 8.541 8.541 7.540 1.001 RESID 4 (L): N 122.107 122.107 119.860 2.247 RESID 4 (L): HA 3.288 3.288 3.418 -0.130 RESID 4 (L): CA 59.092 59.092 58.110 0.982 RESID 4 (L): CB 38.806 38.806 39.113 -0.307 RESID 4 (L): H 8.777 8.777 8.732 0.045 RESID 5 (P): HA 4.346 4.346 4.396 -0.050 RESID 5 (P): C 179.812 179.812 177.946 1.866 RESID 5 (P): CA 66.260 66.260 65.028 1.232 RESID 5 (P): CB 31.059 31.059 31.007 0.052 RESID 6 (E): N 117.744 117.744 117.134 0.610 RESID 6 (E): HA 4.026 4.026 4.265 -0.239 RESID 6 (E): C 178.359 178.359 177.054 1.305 RESID 6 (E): CA 59.103 59.103 58.282 0.820 RESID 6 (E): CB 30.270 30.270 30.173 0.097 RESID 6 (E): H 7.088 7.088 7.844 -0.756 RESID 7 (Y): N 120.825 120.825 118.808 2.017 RESID 7 (Y): HA 3.895 3.895 4.420 -0.525 RESID 7 (Y): C 176.641 176.641 177.447 -0.806 RESID 7 (Y): CA 61.519 61.519 59.946 1.573 RESID 7 (Y): CB 37.727 37.727 39.179 -1.452 RESID 7 (Y): H 8.310 8.310 7.783 0.527 RESID 8 (N): N 118.086 118.086 118.560 -0.474 RESID 8 (N): HA 4.318 4.318 3.976 0.342 RESID 8 (N): C 179.060 179.060 177.830 1.230 RESID 8 (N): CA 55.774 55.774 55.775 -0.001 RESID 8 (N): CB 38.309 38.309 37.931 0.378 RESID 8 (N): H 8.791 8.791 8.623 0.168 RESID 9 (E): N 120.057 120.057 119.030 1.027 RESID 9 (E): HA 4.113 4.113 4.128 -0.015 RESID 9 (E): C 177.853 177.853 176.930 0.923 RESID 9 (E): CA 58.506 58.506 58.510 -0.004 RESID 9 (E): CB 29.641 29.641 29.320 0.321 RESID 9 (E): H 8.013 8.013 8.271 -0.258 RESID 10 (Q): N 116.468 116.468 116.173 0.295 RESID 10 (Q): HA 4.450 4.450 4.548 -0.098 RESID 10 (Q): C 177.470 177.470 176.220 1.250 RESID 10 (Q): CA 56.997 56.997 55.056 1.941 RESID 10 (Q): CB 30.725 30.725 29.344 1.381 RESID 10 (Q): H 7.488 7.488 7.554 -0.066 RESID 11 (I): N 124.393 124.393 122.419 1.974 RESID 11 (I): HA 3.828 3.828 3.728 0.100 RESID 11 (I): CA 63.506 63.506 65.559 -2.053 RESID 11 (I): CB 34.258 34.258 35.561 -1.303 RESID 11 (I): H 7.605 7.605 7.145 0.460 RESID 12 (P): HA 4.237 4.237 4.467 -0.230 RESID 12 (P): C 179.113 179.113 176.642 2.471 RESID 12 (P): CA 66.427 66.427 63.924 2.503 RESID 12 (P): CB 31.077 31.077 31.030 0.047 RESID 13 (N): N 115.499 115.499 116.576 -1.077 RESID 13 (N): HA 4.592 4.592 4.706 -0.114 RESID 13 (N): C 178.208 178.208 176.786 1.422 RESID 13 (N): CA 55.791 55.791 54.860 0.931 RESID 13 (N): CB 38.044 38.044 38.257 -0.213 RESID 13 (N): H 7.793 7.793 7.843 -0.050 RESID 14 (V): N 121.205 121.205 120.649 0.556 RESID 14 (V): HA 3.700 3.700 3.868 -0.168 RESID 14 (V): C 176.999 176.999 177.336 -0.337 RESID 14 (V): CA 66.544 66.544 65.681 0.863 RESID 14 (V): CB 31.425 31.425 31.728 -0.303 RESID 14 (V): H 7.704 7.704 7.452 0.252 RESID 15 (R): N 121.067 121.067 119.251 1.816 RESID 15 (R): HA 3.714 3.714 4.143 -0.429 RESID 15 (R): C 178.150 178.150 177.538 0.612 RESID 15 (R): CA 60.520 60.520 59.343 1.177 RESID 15 (R): CB 30.215 30.215 29.616 0.599 RESID 15 (R): H 8.855 8.855 7.647 1.208 RESID 16 (S): N 112.741 112.741 114.282 -1.541 RESID 16 (S): HA 4.245 4.245 4.428 -0.183 RESID 16 (S): C 177.177 177.177 176.642 0.535 RESID 16 (S): CA 61.756 61.756 60.782 0.974 RESID 16 (S): CB 62.785 62.785 63.239 -0.454 RESID 16 (S): H 7.987 7.987 7.729 0.258 RESID 17 (L): N 122.703 122.703 121.789 0.914 RESID 17 (L): HA 4.257 4.257 4.477 -0.220 RESID 17 (L): C 179.350 179.350 178.425 0.925 RESID 17 (L): CA 58.484 58.484 57.355 1.129 RESID 17 (L): CB 42.475 42.475 41.318 1.157 RESID 17 (L): H 7.728 7.728 7.826 -0.098 RESID 18 (L): N 116.536 116.536 120.883 -4.347 RESID 18 (L): HA 4.231 4.231 4.318 -0.087 RESID 18 (L): C 178.556 178.556 179.104 -0.548 RESID 18 (L): CA 57.275 57.275 57.227 0.048 RESID 18 (L): CB 41.716 41.716 40.160 1.556 RESID 18 (L): H 8.367 8.367 8.674 -0.307 RESID 19 (T): N 111.172 111.172 109.211 1.961 RESID 19 (T): HA 4.072 4.072 4.159 -0.087 RESID 19 (T): C 175.433 175.433 175.795 -0.362 RESID 19 (T): CA 65.421 65.421 64.688 0.733 RESID 19 (T): CB 69.541 69.541 68.802 0.739 RESID 19 (T): H 7.926 7.926 7.607 0.319 RESID 20 (K): N 117.696 117.696 118.921 -1.225 RESID 20 (K): HA 4.351 4.351 4.420 -0.069 RESID 20 (K): C 176.229 176.229 176.974 -0.745 RESID 20 (K): CA 56.514 56.514 56.925 -0.411 RESID 20 (K): CB 32.349 32.349 32.862 -0.513 RESID 20 (K): H 7.350 7.350 8.227 -0.877 RESID 21 (W): N 123.258 123.258 122.044 1.214 RESID 21 (W): HA 4.768 4.768 4.489 0.279 RESID 21 (W): C 177.333 177.333 176.897 0.436 RESID 21 (W): CA 54.466 54.466 56.861 -2.395 RESID 21 (W): CB 28.882 28.882 28.367 0.515 RESID 21 (W): H 7.710 7.710 8.144 -0.434 RESID 22 (A): N 133.336 133.336 130.021 3.315 RESID 22 (A): HA 4.146 4.146 4.332 -0.186 RESID 22 (A): C 177.467 177.467 177.234 0.233 RESID 22 (A): CA 54.855 54.855 53.260 1.595 RESID 22 (A): CB 18.964 18.964 19.337 -0.373 RESID 22 (A): H 9.658 9.658 8.912 0.746 RESID 23 (K): N 111.352 111.352 116.441 -5.089 RESID 23 (K): HA 4.000 4.000 4.066 -0.066 RESID 23 (K): C 175.467 175.467 175.283 0.184 RESID 23 (K): CA 56.522 56.522 56.783 -0.261 RESID 23 (K): CB 33.306 33.306 32.598 0.708 RESID 23 (K): H 5.756 5.756 7.651 -1.895 RESID 24 (V): N 119.937 119.937 118.259 1.678 RESID 24 (V): HA 3.378 3.378 3.698 -0.320 RESID 24 (V): C 175.634 175.634 175.941 -0.307 RESID 24 (V): CA 64.463 64.463 63.094 1.369 RESID 24 (V): CB 32.021 32.021 30.493 1.528 RESID 24 (V): H 7.179 7.179 7.164 0.015 RESID 25 (E): N 127.218 127.218 127.876 -0.658 RESID 25 (E): HA 4.408 4.408 4.370 0.038 RESID 25 (E): C 176.448 176.448 176.186 0.262 RESID 25 (E): CA 56.976 56.976 56.094 0.882 RESID 25 (E): CB 31.406 31.406 31.989 -0.583 RESID 25 (E): H 9.017 9.017 8.860 0.157 RESID 26 (R): N 117.397 117.397 119.518 -2.121 RESID 26 (R): HA 4.527 4.527 4.646 -0.119 RESID 26 (R): C 173.508 173.508 174.246 -0.738 RESID 26 (R): CA 56.216 56.216 55.293 0.923 RESID 26 (R): CB 33.963 33.963 34.053 -0.090 RESID 26 (R): H 7.521 7.521 7.586 -0.065 RESID 27 (I): N 123.297 123.297 123.934 -0.637 RESID 27 (I): HA 4.681 4.681 4.369 0.312 RESID 27 (I): C 173.872 173.872 174.438 -0.566 RESID 27 (I): CA 61.090 61.090 60.953 0.137 RESID 27 (I): CB 40.685 40.685 39.562 1.123 RESID 27 (I): H 8.662 8.662 8.519 0.143 RESID 28 (Q): N 125.810 125.810 127.533 -1.723 RESID 28 (Q): HA 4.752 4.752 4.712 0.040 RESID 28 (Q): C 174.329 174.329 173.484 0.845 RESID 28 (Q): CA 54.069 54.069 54.435 -0.366 RESID 28 (Q): CB 32.942 32.942 33.441 -0.499 RESID 28 (Q): H 9.282 9.282 8.752 0.530 RESID 29 (D): N 125.001 125.001 121.854 3.147 RESID 29 (D): HA 4.886 4.886 5.469 -0.583 RESID 29 (D): C 175.522 175.522 174.950 0.572 RESID 29 (D): CA 55.456 55.456 52.534 2.922 RESID 29 (D): CB 41.323 41.323 43.723 -2.400 RESID 29 (D): H 8.666 8.666 8.294 0.372 RESID 30 (V): N 116.978 116.978 117.645 -0.667 RESID 30 (V): HA 4.644 4.644 4.634 0.010 RESID 30 (V): C 175.448 175.448 174.139 1.309 RESID 30 (V): CA 59.178 59.178 59.733 -0.555 RESID 30 (V): CB 35.124 35.124 34.650 0.474 RESID 30 (V): H 7.784 7.784 8.232 -0.448 RESID 31 (Q): N 121.763 121.763 123.179 -1.416 RESID 31 (Q): HA 4.033 4.033 4.298 -0.265 RESID 31 (Q): C 176.620 176.620 175.343 1.277 RESID 31 (Q): CA 58.183 58.183 57.058 1.125 RESID 31 (Q): CB 28.042 28.042 28.052 -0.010 RESID 31 (Q): H 8.515 8.515 8.565 -0.050 RESID 32 (D): N 121.199 121.199 120.929 0.270 RESID 32 (D): HA 4.975 4.975 4.515 0.460 RESID 32 (D): C 176.998 176.998 174.631 2.367 RESID 32 (D): CA 55.528 55.528 54.476 1.052 RESID 32 (D): CB 40.659 40.659 38.955 1.704 RESID 32 (D): H 9.134 9.134 8.572 0.562 RESID 33 (G): N 106.691 106.691 102.290 4.401 RESID 33 (G): C 171.453 171.453 171.826 -0.373 RESID 33 (G): CA 47.365 47.365 45.786 1.579 RESID 33 (G): H 8.104 8.104 7.648 0.456 RESID 34 (L): N 119.801 119.801 119.650 0.151 RESID 34 (L): HA 5.283 5.283 5.038 0.245 RESID 34 (L): C 174.568 174.568 174.344 0.224 RESID 34 (L): CA 53.568 53.568 54.709 -1.141 RESID 34 (L): CB 49.272 49.272 47.132 2.140 RESID 34 (L): H 8.491 8.491 8.242 0.249 RESID 35 (Q): N 121.349 121.349 122.669 -1.320 RESID 35 (Q): HA 5.217 5.217 5.587 -0.370 RESID 35 (Q): C 174.530 174.530 174.133 0.397 RESID 35 (Q): CA 54.764 54.764 53.927 0.837 RESID 35 (Q): CB 31.480 31.480 31.449 0.031 RESID 35 (Q): H 8.992 8.992 8.935 0.057 RESID 36 (L): N 126.882 126.882 126.967 -0.085 RESID 36 (L): HA 5.358 5.358 4.860 0.498 RESID 36 (L): C 174.519 174.519 175.366 -0.847 RESID 36 (L): CA 54.931 54.931 53.630 1.301 RESID 36 (L): CB 45.251 45.251 45.055 0.196 RESID 36 (L): H 9.826 9.826 8.649 1.177 RESID 37 (D): N 122.748 122.748 123.211 -0.463 RESID 37 (D): HA 5.449 5.449 4.881 0.568 RESID 37 (D): C 175.197 175.197 175.128 0.069 RESID 37 (D): CA 53.379 53.379 53.174 0.205 RESID 37 (D): CB 42.062 42.062 41.010 1.052 RESID 37 (D): H 8.556 8.556 8.174 0.382 RESID 38 (V): N 124.835 124.835 124.625 0.210 RESID 38 (V): HA 4.141 4.141 3.513 0.628 RESID 38 (V): C 174.081 174.081 174.995 -0.914 RESID 38 (V): CA 60.442 60.442 61.625 -1.183 RESID 38 (V): CB 34.594 34.594 30.689 3.905 RESID 38 (V): H 9.495 9.495 8.221 1.274 RESID 39 (R): N 131.221 131.221 129.326 1.895 RESID 39 (R): HA 4.516 4.516 4.349 0.167 RESID 39 (R): C 174.144 174.144 175.484 -1.340 RESID 39 (R): CA 53.504 53.504 53.925 -0.421 RESID 39 (R): CB 28.119 28.119 28.422 -0.303 RESID 39 (R): H 9.046 9.046 8.443 0.603 RESID 40 (L): N 129.501 129.501 125.114 4.387 RESID 40 (L): HA 4.026 4.026 4.117 -0.091 RESID 40 (L): C 176.934 176.934 177.673 -0.739 RESID 40 (L): CA 57.863 57.863 57.410 0.453 RESID 40 (L): CB 43.748 43.748 42.484 1.264 RESID 40 (L): H 7.786 7.786 8.118 -0.332 RESID 41 (K): N 112.553 112.553 115.913 -3.360 RESID 41 (K): HA 4.694 4.694 4.482 0.212 RESID 41 (K): CA 54.179 54.179 55.044 -0.865 RESID 41 (K): CB 36.003 36.003 34.778 1.225 RESID 41 (K): H 8.313 8.313 7.456 0.857 RESID 42 (T): HA 3.860 3.860 4.102 -0.242 RESID 42 (T): C 174.883 174.883 174.163 0.720 RESID 42 (T): CA 66.494 66.494 65.151 1.343 RESID 42 (T): CB 68.508 68.508 68.818 -0.310 RESID 43 (D): N 114.795 114.795 117.003 -2.208 RESID 43 (D): HA 4.829 4.829 4.901 -0.072 RESID 43 (D): C 176.791 176.791 174.985 1.806 RESID 43 (D): CA 52.921 52.921 53.533 -0.612 RESID 43 (D): CB 42.070 42.070 41.599 0.471 RESID 43 (D): H 7.759 7.759 8.223 -0.464 RESID 44 (T): N 115.323 115.323 116.153 -0.830 RESID 44 (T): HA 5.303 5.303 4.740 0.563 RESID 44 (T): C 171.480 171.480 172.791 -1.311 RESID 44 (T): CA 62.732 62.732 61.682 1.050 RESID 44 (T): CB 72.378 72.378 72.421 -0.043 RESID 44 (T): H 7.551 7.551 8.212 -0.661 RESID 45 (L): N 130.323 130.323 125.739 4.584 RESID 45 (L): HA 4.954 4.954 4.827 0.127 RESID 45 (L): C 174.048 174.048 173.791 0.257 RESID 45 (L): CA 53.357 53.357 53.969 -0.612 RESID 45 (L): CB 45.735 45.735 46.417 -0.682 RESID 45 (L): H 9.590 9.590 8.594 0.996 RESID 46 (L): N 127.468 127.468 127.359 0.109 RESID 46 (L): HA 5.150 5.150 5.465 -0.315 RESID 46 (L): C 173.309 173.309 175.111 -1.802 RESID 46 (L): CA 53.587 53.587 53.399 0.188 RESID 46 (L): CB 45.122 45.122 44.023 1.099 RESID 46 (L): H 9.673 9.673 8.966 0.707 RESID 47 (E): N 131.371 131.371 126.847 4.524 RESID 47 (E): HA 5.222 5.222 4.770 0.452 RESID 47 (E): C 173.970 173.970 175.194 -1.224 RESID 47 (E): CA 54.673 54.673 56.708 -2.035 RESID 47 (E): CB 31.910 31.910 31.075 0.835 RESID 47 (E): H 9.400 9.400 8.801 0.599 RESID 48 (L): N 129.742 129.742 126.319 3.423 RESID 48 (L): HA 4.987 4.987 4.697 0.290 RESID 48 (L): C 174.115 174.115 174.785 -0.670 RESID 48 (L): CA 54.673 54.673 53.852 0.820 RESID 48 (L): CB 45.638 45.638 45.565 0.073 RESID 48 (L): H 9.433 9.433 8.466 0.967 RESID 49 (H): N 126.356 126.356 122.565 3.791 RESID 49 (H): HA 5.420 5.420 5.622 -0.202 RESID 49 (H): C 174.293 174.293 174.734 -0.441 RESID 49 (H): CA 55.626 55.626 53.614 2.012 RESID 49 (H): CB 33.850 33.850 31.492 2.358 RESID 49 (H): H 9.575 9.575 9.037 0.538 RESID 50 (I): N 123.679 123.679 126.292 -2.613 RESID 50 (I): HA 5.246 5.246 4.307 0.939 RESID 50 (I): C 175.021 175.021 173.706 1.315 RESID 50 (I): CA 60.592 60.592 60.330 0.262 RESID 50 (I): CB 40.771 40.771 39.353 1.418 RESID 50 (I): H 8.991 8.991 8.445 0.546 RESID 51 (Y): N 126.281 126.281 125.438 0.843 RESID 51 (Y): HA 5.471 5.471 5.320 0.151 RESID 51 (Y): C 171.145 171.145 173.295 -2.150 RESID 51 (Y): CA 55.612 55.612 55.155 0.457 RESID 51 (Y): CB 41.121 41.121 40.991 0.130 RESID 51 (Y): H 9.189 9.189 7.704 1.485 RESID 52 (Y): N 120.025 120.025 124.593 -4.568 RESID 52 (Y): HA 3.807 3.807 3.945 -0.138 RESID 52 (Y): C 173.874 173.874 173.923 -0.049 RESID 52 (Y): CA 56.962 56.962 57.835 -0.873 RESID 52 (Y): CB 39.544 39.544 39.094 0.450 RESID 52 (Y): H 7.985 7.985 8.321 -0.336 RESID 53 (D): N 127.411 127.411 125.071 2.340 RESID 53 (D): HA 4.693 4.693 4.865 -0.172 RESID 53 (D): C 175.962 175.962 175.566 0.396 RESID 53 (D): CA 52.977 52.977 51.729 1.248 RESID 53 (D): CB 43.028 43.028 43.077 -0.049 RESID 53 (D): H 7.449 7.449 7.910 -0.461 RESID 54 (H): N 124.486 124.486 123.793 0.693 RESID 54 (H): HA 3.979 3.979 4.323 -0.344 RESID 54 (H): C 175.406 175.406 174.699 0.707 RESID 54 (H): CA 58.617 58.617 57.011 1.606 RESID 54 (H): CB 31.417 31.417 29.240 2.177 RESID 54 (H): H 8.512 8.512 8.853 -0.341 RESID 55 (V): N 120.625 120.625 119.435 1.190 RESID 55 (V): HA 3.536 3.536 3.674 -0.138 RESID 55 (V): C 177.379 177.379 176.184 1.195 RESID 55 (V): CA 65.174 65.174 65.621 -0.447 RESID 55 (V): CB 31.274 31.274 31.932 -0.658 RESID 55 (V): H 8.397 8.397 7.653 0.744 RESID 56 (Y): N 115.771 115.771 115.195 0.576 RESID 56 (Y): HA 4.266 4.266 4.642 -0.376 RESID 56 (Y): C 174.645 174.645 174.717 -0.072 RESID 56 (Y): CA 58.726 58.726 57.449 1.277 RESID 56 (Y): CB 39.566 39.566 39.585 -0.019 RESID 56 (Y): H 7.641 7.641 7.440 0.201 RESID 57 (H): N 116.177 116.177 115.746 0.431 RESID 57 (H): HA 3.747 3.747 4.128 -0.381 RESID 57 (H): C 172.860 172.860 172.978 -0.118 RESID 57 (H): CA 56.648 56.648 57.572 -0.924 RESID 57 (H): CB 25.302 25.302 26.959 -1.657 RESID 57 (H): H 7.764 7.764 7.450 0.314 RESID 58 (V): N 104.729 104.729 111.387 -6.658 RESID 58 (V): HA 4.700 4.700 4.555 0.145 RESID 58 (V): CA 56.332 56.332 58.233 -1.901 RESID 58 (V): CB 34.213 34.213 33.463 0.750 RESID 58 (V): H 6.310 6.310 7.345 -1.035 RESID 59 (P): HA 4.345 4.345 4.114 0.231 RESID 59 (P): C 174.254 174.254 175.656 -1.402 RESID 59 (P): CA 61.590 61.590 61.877 -0.287 RESID 59 (P): CB 29.776 29.776 31.603 -1.827 RESID 60 (S): N 116.530 116.530 114.207 2.323 RESID 60 (S): HA 4.899 4.899 4.705 0.194 RESID 60 (S): CA 57.691 57.691 56.745 0.946 RESID 60 (S): CB 66.483 66.483 66.682 -0.199 RESID 60 (S): H 8.854 8.854 7.936 0.918 RESID 61 (I): HA 5.704 5.704 4.310 1.394 RESID 61 (I): C 176.160 176.160 173.938 2.222 RESID 61 (I): CA 59.918 59.918 61.335 -1.417 RESID 61 (I): CB 42.789 42.789 42.104 0.685 RESID 62 (K): N 123.794 123.794 127.255 -3.461 RESID 62 (K): HA 5.694 5.694 4.701 0.993 RESID 62 (K): C 174.598 174.598 174.289 0.309 RESID 62 (K): CA 54.508 54.508 56.124 -1.616 RESID 62 (K): CB 35.703 35.703 35.040 0.663 RESID 62 (K): H 9.011 9.011 8.337 0.674 RESID 63 (F): N 116.267 116.267 122.422 -6.155 RESID 63 (F): HA 6.313 6.313 5.349 0.964 RESID 63 (F): C 173.139 173.139 173.405 -0.266 RESID 63 (F): CA 56.593 56.593 55.332 1.261 RESID 63 (F): CB 42.941 42.941 42.450 0.491 RESID 63 (F): H 9.776 9.776 7.514 2.262 RESID 64 (R): N 116.428 116.428 118.150 -1.722 RESID 64 (R): HA 4.781 4.781 4.961 -0.180 RESID 64 (R): C 173.867 173.867 174.412 -0.545 RESID 64 (R): CA 55.757 55.757 54.958 0.799 RESID 64 (R): CB 35.068 35.068 34.514 0.554 RESID 64 (R): H 9.257 9.257 8.877 0.380 RESID 65 (L): N 121.826 121.826 121.960 -0.134 RESID 65 (L): HA 5.449 5.449 4.616 0.833 RESID 65 (L): C 174.002 174.002 176.591 -2.589 RESID 65 (L): CA 53.826 53.826 54.679 -0.853 RESID 65 (L): CB 46.672 46.672 43.510 3.162 RESID 65 (L): H 9.041 9.041 8.656 0.385 RESID 66 (W): N 120.671 120.671 121.694 -1.023 RESID 66 (W): HA 5.323 5.323 5.140 0.183 RESID 66 (W): C 175.763 175.763 175.370 0.393 RESID 66 (W): CA 55.082 55.082 56.714 -1.632 RESID 66 (W): CB 33.171 33.171 34.016 -0.845 RESID 66 (W): H 9.366 9.366 8.976 0.390 RESID 67 (S): N 117.273 117.273 117.034 0.239 RESID 67 (S): HA 5.297 5.297 4.954 0.343 RESID 67 (S): C 174.327 174.327 174.102 0.225 RESID 67 (S): CA 56.883 56.883 56.491 0.392 RESID 67 (S): CB 65.230 65.230 63.288 1.942 RESID 67 (S): H 9.750 9.750 9.363 0.387 RESID 68 (L): N 126.002 126.002 130.249 -4.247 RESID 68 (L): HA 4.758 4.758 4.498 0.260 RESID 68 (L): C 176.022 176.022 176.534 -0.512 RESID 68 (L): CA 54.379 54.379 55.861 -1.482 RESID 68 (L): CB 43.371 43.371 42.568 0.803 RESID 68 (L): H 8.119 8.119 8.017 0.102 RESID 69 (D): N 124.828 124.828 126.615 -1.787 RESID 69 (D): HA 4.781 4.781 4.930 -0.149 RESID 69 (D): C 176.396 176.396 175.507 0.889 RESID 69 (D): CA 54.383 54.383 53.671 0.712 RESID 69 (D): CB 41.992 41.992 42.839 -0.847 RESID 69 (D): H 8.572 8.572 8.068 0.504 RESID 70 (T): N 114.913 114.913 114.543 0.370 RESID 70 (T): HA 4.531 4.531 4.414 0.117 RESID 70 (T): C 174.451 174.451 174.946 -0.495 RESID 70 (T): CA 61.742 61.742 60.694 1.048 RESID 70 (T): CB 69.950 69.950 68.736 1.214 RESID 70 (T): H 8.403 8.403 8.399 0.004 RESID 71 (E): N 123.605 123.605 121.468 2.137 RESID 71 (E): HA 4.241 4.241 4.062 0.179 RESID 71 (E): C 176.451 176.451 177.247 -0.796 RESID 71 (E): CA 57.207 57.207 58.700 -1.493 RESID 71 (E): CB 30.410 30.410 29.500 0.910 RESID 71 (E): H 8.542 8.542 8.490 0.052 RESID 72 (E): N 119.641 119.641 116.528 3.113 RESID 72 (E): HA 4.111 4.111 4.428 -0.317 RESID 72 (E): C 175.577 175.577 175.779 -0.202 RESID 72 (E): CA 57.097 57.097 56.070 1.027 RESID 72 (E): CB 29.343 29.343 30.599 -1.256 RESID 72 (E): H 8.503 8.503 8.037 0.466 RESID 73 (D): N 117.882 117.882 118.151 -0.269 RESID 73 (D): HA 4.571 4.571 4.400 0.171 RESID 73 (D): C 176.077 176.077 175.341 0.736 RESID 73 (D): CA 54.494 54.494 55.376 -0.882 RESID 73 (D): CB 40.938 40.938 39.678 1.260 RESID 73 (D): H 8.228 8.228 8.249 -0.021 RESID 74 (I): N 120.809 120.809 113.592 7.217 RESID 74 (I): HA 4.209 4.209 4.322 -0.113 RESID 74 (I): C 175.939 175.939 175.686 0.253 RESID 74 (I): CA 61.326 61.326 60.736 0.591 RESID 74 (I): CB 38.669 38.669 38.241 0.428 RESID 74 (I): H 8.089 8.089 8.019 0.070 RESID 75 (S): N 119.402 119.402 114.840 4.562 RESID 75 (S): HA 4.652 4.652 4.183 0.469 RESID 75 (S): C 174.313 174.313 174.290 0.023 RESID 75 (S): CA 58.778 58.778 58.940 -0.162 RESID 75 (S): CB 63.860 63.860 62.803 1.057 RESID 75 (S): H 8.449 8.449 8.154 0.295 RESID 76 (S): N 118.644 118.644 114.955 3.689 RESID 76 (S): HA 4.588 4.588 4.447 0.141 RESID 76 (S): C 173.094 173.094 173.425 -0.331 RESID 76 (S): CA 57.772 57.772 59.022 -1.250 RESID 76 (S): CB 64.461 64.461 64.195 0.266 RESID 76 (S): H 8.280 8.280 7.828 0.452 RESID 77 (L): N 123.896 123.896 114.490 9.406 RESID 77 (L): HA 4.998 4.998 5.096 -0.098 RESID 77 (L): C 177.081 177.081 175.113 1.968 RESID 77 (L): CA 55.008 55.008 54.310 0.698 RESID 77 (L): CB 44.021 44.021 45.528 -1.507 RESID 77 (L): H 7.981 7.981 8.237 -0.256 RESID 78 (R): N 123.195 123.195 120.827 2.368 RESID 78 (R): HA 4.959 4.959 4.731 0.228 RESID 78 (R): C 174.994 174.994 174.310 0.684 RESID 78 (R): CA 54.664 54.664 54.898 -0.234 RESID 78 (R): CB 33.280 33.280 34.024 -0.744 RESID 78 (R): H 9.013 9.013 8.336 0.677 RESID 79 (L): N 128.388 128.388 127.148 1.240 RESID 79 (L): HA 3.778 3.778 3.825 -0.047 RESID 79 (L): C 177.216 177.216 175.344 1.872 RESID 79 (L): CA 56.049 56.049 55.796 0.253 RESID 79 (L): CB 42.285 42.285 41.591 0.694 RESID 79 (L): H 8.807 8.807 8.769 0.038 RESID 80 (L): N 127.521 127.521 127.721 -0.200 RESID 80 (L): HA 4.563 4.563 4.648 -0.085 RESID 80 (L): C 176.354 176.354 176.165 0.189 RESID 80 (L): CA 54.161 54.161 54.062 0.099 RESID 80 (L): CB 43.410 43.410 44.239 -0.829 RESID 80 (L): H 8.478 8.478 7.975 0.503 RESID 81 (T): N 121.108 121.108 116.402 4.706 RESID 81 (T): HA 4.391 4.391 4.644 -0.253 RESID 81 (T): C 173.678 173.678 173.404 0.274 RESID 81 (T): CA 61.112 61.112 61.842 -0.730 RESID 81 (T): CB 68.941 68.941 69.228 -0.287 RESID 81 (T): H 8.735 8.735 8.105 0.630 RESID 82 (L): N 125.276 125.276 124.364 0.912 RESID 82 (L): HA 4.771 4.771 5.091 -0.320 RESID 82 (L): C 177.192 177.192 175.059 2.133 RESID 82 (L): CA 53.414 53.414 53.016 0.398 RESID 82 (L): CB 44.525 44.525 45.393 -0.868 RESID 82 (L): H 7.985 7.985 8.334 -0.349 RESID 83 (S): N 118.590 118.590 113.854 4.736 RESID 83 (S): HA 4.591 4.591 4.320 0.271 RESID 83 (S): C 174.317 174.317 175.379 -1.062 RESID 83 (S): CA 57.202 57.202 58.475 -1.273 RESID 83 (S): CB 65.345 65.345 64.380 0.965 RESID 83 (S): H 9.214 9.214 8.509 0.705 RESID 84 (D): N 121.149 121.149 120.158 0.991 RESID 84 (D): HA 4.343 4.343 4.546 -0.203 RESID 84 (D): C 178.027 178.027 178.635 -0.608 RESID 84 (D): CA 58.791 58.791 57.535 1.256 RESID 84 (D): CB 41.986 41.986 40.716 1.270 RESID 84 (D): H 9.014 9.014 8.695 0.319 RESID 85 (S): N 111.874 111.874 114.739 -2.865 RESID 85 (S): HA 4.110 4.110 4.183 -0.073 RESID 85 (S): C 177.696 177.696 176.423 1.273 RESID 85 (S): CA 61.560 61.560 61.027 0.533 RESID 85 (S): CB 62.355 62.355 62.855 -0.500 RESID 85 (S): H 8.467 8.467 8.277 0.190 RESID 86 (E): N 122.948 122.948 119.752 3.196 RESID 86 (E): HA 4.077 4.077 4.109 -0.032 RESID 86 (E): C 180.335 180.335 177.797 2.538 RESID 86 (E): CA 59.036 59.036 58.728 0.308 RESID 86 (E): CB 30.819 30.819 29.766 1.053 RESID 86 (E): H 7.660 7.660 7.833 -0.173 RESID 87 (L): N 122.341 122.341 120.287 2.054 RESID 87 (L): HA 3.883 3.883 4.360 -0.477 RESID 87 (L): C 178.818 178.818 178.414 0.404 RESID 87 (L): CA 58.074 58.074 56.605 1.469 RESID 87 (L): CB 42.371 42.371 42.476 -0.105 RESID 87 (L): H 8.878 8.878 7.451 1.427 RESID 88 (R): N 115.874 115.874 120.729 -4.855 RESID 88 (R): HA 4.126 4.126 3.988 0.138 RESID 88 (R): C 176.552 176.552 178.003 -1.451 RESID 88 (R): CA 58.720 58.720 58.079 0.641 RESID 88 (R): CB 29.785 29.785 29.111 0.674 RESID 88 (R): H 7.956 7.956 8.504 -0.548 RESID 89 (S): N 112.295 112.295 112.625 -0.330 RESID 89 (S): HA 4.565 4.565 4.259 0.306 RESID 89 (S): C 174.817 174.817 175.691 -0.874 RESID 89 (S): CA 60.043 60.043 60.831 -0.788 RESID 89 (S): CB 63.858 63.858 63.303 0.555 RESID 89 (S): H 7.481 7.481 7.770 -0.289 RESID 90 (I): N 116.577 116.577 114.068 2.509 RESID 90 (I): HA 4.438 4.438 4.269 0.169 RESID 90 (I): C 174.636 174.636 175.529 -0.893 RESID 90 (I): CA 62.262 62.262 61.615 0.647 RESID 90 (I): CB 40.609 40.609 38.720 1.889 RESID 90 (I): H 7.372 7.372 7.857 -0.485 RESID 91 (L): N 119.723 119.723 120.165 -0.442 RESID 91 (L): HA 4.641 4.641 4.304 0.337 RESID 91 (L): C 175.178 175.178 175.544 -0.366 RESID 91 (L): CA 52.813 52.813 54.246 -1.433 RESID 91 (L): CB 43.673 43.673 43.161 0.512 RESID 91 (L): H 7.900 7.900 7.702 0.198 RESID 92 (N): N 119.687 119.687 116.877 2.810 RESID 92 (N): HA 4.983 4.983 4.868 0.115 RESID 92 (N): C 174.978 174.978 174.673 0.305 RESID 92 (N): CA 51.371 51.371 52.443 -1.072 RESID 92 (N): CB 37.731 37.731 40.170 -2.439 RESID 92 (N): H 8.916 8.916 8.307 0.609 RESID 93 (L): N 121.052 121.052 124.585 -3.533 RESID 93 (L): HA 3.946 3.946 4.378 -0.432 RESID 93 (L): C 177.367 177.367 178.508 -1.141 RESID 93 (L): CA 57.051 57.051 56.859 0.192 RESID 93 (L): CB 42.772 42.772 41.497 1.275 RESID 93 (L): H 8.172 8.172 8.679 -0.507 RESID 94 (G): N 105.340 105.340 108.186 -2.846 RESID 94 (G): C 176.133 176.133 175.693 0.440 RESID 94 (G): CA 47.349 47.349 47.183 0.166 RESID 94 (G): H 8.281 8.281 8.256 0.025 RESID 95 (T): N 117.040 117.040 118.330 -1.290 RESID 95 (T): HA 4.242 4.242 4.538 -0.296 RESID 95 (T): C 175.349 175.349 175.069 0.280 RESID 95 (T): CA 61.859 61.859 60.983 0.876 RESID 95 (T): CB 68.399 68.399 69.751 -1.352 RESID 95 (T): H 8.419 8.419 8.013 0.406 RESID 96 (F): N 122.590 122.590 122.131 0.459 RESID 96 (F): HA 4.722 4.722 4.514 0.208 RESID 96 (F): C 174.704 174.704 175.510 -0.806 RESID 96 (F): CA 58.599 58.599 59.356 -0.757 RESID 96 (F): CB 39.149 39.149 40.211 -1.062 RESID 96 (F): H 8.517 8.517 8.691 -0.174 RESID 97 (S): N 114.201 114.201 113.410 0.791 RESID 97 (S): HA 4.859 4.859 4.778 0.081 RESID 97 (S): C 173.002 173.002 172.358 0.644 RESID 97 (S): CA 57.346 57.346 58.075 -0.729 RESID 97 (S): CB 65.739 65.739 66.348 -0.609 RESID 97 (S): H 9.129 9.129 8.664 0.465 RESID 98 (V): N 120.191 120.191 119.930 0.261 RESID 98 (V): HA 5.519 5.519 4.537 0.982 RESID 98 (V): C 175.574 175.574 174.055 1.519 RESID 98 (V): CA 59.390 59.390 59.854 -0.464 RESID 98 (V): CB 35.426 35.426 35.226 0.200 RESID 98 (V): H 8.655 8.655 8.812 -0.157 RESID 99 (T): N 120.623 120.623 120.438 0.185 RESID 99 (T): HA 4.729 4.729 4.725 0.004 RESID 99 (T): C 172.605 172.605 172.347 0.258 RESID 99 (T): CA 61.114 61.114 61.623 -0.509 RESID 99 (T): CB 71.850 71.850 70.349 1.501 RESID 99 (T): H 8.997 8.997 8.434 0.563 RESID 100 (L): N 127.613 127.613 129.038 -1.425 RESID 100 (L): HA 4.949 4.949 4.842 0.107 RESID 100 (L): C 176.666 176.666 175.698 0.968 RESID 100 (L): CA 54.689 54.689 53.624 1.065 RESID 100 (L): CB 43.166 43.166 43.322 -0.156 RESID 100 (L): H 8.766 8.766 8.605 0.161 RESID 101 (S): N 119.771 119.771 121.935 -2.164 RESID 101 (S): HA 4.749 4.749 4.833 -0.084 RESID 101 (S): C 173.477 173.477 172.836 0.641 RESID 101 (S): CA 57.514 57.514 57.062 0.452 RESID 101 (S): CB 65.024 65.024 65.570 -0.546 RESID 101 (S): H 8.926 8.926 8.450 0.476 RESID 102 (T): N 117.853 117.853 121.731 -3.878 RESID 102 (T): HA 4.618 4.618 5.172 -0.554 RESID 102 (T): C 174.020 174.020 173.889 0.131 RESID 102 (T): CA 61.991 61.991 60.574 1.417 RESID 102 (T): CB 69.972 69.972 71.520 -1.548 RESID 102 (T): H 8.409 8.409 8.501 -0.092 RESID 103 (D): N 125.295 125.295 124.254 1.041 RESID 103 (D): HA 4.708 4.708 4.845 -0.137 RESID 103 (D): C 176.908 176.908 177.984 -1.076 RESID 103 (D): CA 53.559 53.559 52.816 0.743 RESID 103 (D): CB 42.245 42.245 42.668 -0.423 RESID 103 (D): H 8.598 8.598 8.581 0.017 RESID 104 (M): N 122.470 122.470 122.332 0.138 RESID 104 (M): HA 4.270 4.270 4.212 0.058 RESID 104 (M): C 177.354 177.354 176.042 1.312 RESID 104 (M): CA 57.300 57.300 57.836 -0.536 RESID 104 (M): CB 32.108 32.108 32.779 -0.671 RESID 104 (M): H 8.719 8.719 8.559 0.160 RESID 105 (E): N 118.752 118.752 118.417 0.335 RESID 105 (E): HA 4.236 4.236 4.196 0.040 RESID 105 (E): C 177.172 177.172 176.261 0.911 RESID 105 (E): CA 57.729 57.729 56.710 1.019 RESID 105 (E): CB 29.776 29.776 29.735 0.041 RESID 105 (E): H 8.306 8.306 8.434 -0.128 RESID 106 (M): N 116.736 116.736 116.516 0.220 RESID 106 (M): HA 4.329 4.329 4.112 0.217 RESID 106 (M): C 176.319 176.319 175.790 0.529 RESID 106 (M): CA 55.514 55.514 56.541 -1.027 RESID 106 (M): CB 31.566 31.566 31.611 -0.045 RESID 106 (M): H 8.206 8.206 7.977 0.229 RESID 107 (K): N 117.661 117.661 117.409 0.252 RESID 107 (K): HA 4.086 4.086 4.405 -0.319 RESID 107 (K): C 176.049 176.049 175.980 0.069 RESID 107 (K): CA 57.100 57.100 56.933 0.167 RESID 107 (K): CB 30.890 30.890 33.295 -2.405 RESID 107 (K): H 8.382 8.382 8.023 0.359 RESID 108 (S): N 113.019 113.019 116.766 -3.747 RESID 108 (S): HA 4.566 4.566 4.535 0.031 RESID 108 (S): C 172.969 172.969 172.205 0.764 RESID 108 (S): CA 56.997 56.997 57.965 -0.967 RESID 108 (S): CB 65.035 65.035 64.341 0.694 RESID 108 (S): H 7.892 7.892 7.870 0.022 RESID 109 (V): N 121.915 121.915 123.660 -1.745 RESID 109 (V): HA 4.402 4.402 4.955 -0.553 RESID 109 (V): C 174.706 174.706 174.143 0.563 RESID 109 (V): CA 61.974 61.974 60.093 1.881 RESID 109 (V): CB 33.080 33.080 35.371 -2.291 RESID 109 (V): H 7.878 7.878 7.886 -0.008 RESID 110 (Y): N 122.247 122.247 120.365 1.882 RESID 110 (Y): HA 4.336 4.336 4.747 -0.411 RESID 110 (Y): C 173.915 173.915 173.577 0.338 RESID 110 (Y): CA 57.263 57.263 55.514 1.749 RESID 110 (Y): CB 43.222 43.222 40.225 2.997 RESID 110 (Y): H 8.317 8.317 8.281 0.036 RESID 111 (Y): N 117.096 117.096 117.299 -0.203 RESID 111 (Y): HA 4.869 4.869 4.750 0.119 RESID 111 (Y): C 175.418 175.418 174.223 1.195 RESID 111 (Y): CA 57.183 57.183 56.889 0.294 RESID 111 (Y): CB 38.681 38.681 38.602 0.079 RESID 111 (Y): H 8.690 8.690 8.003 0.687 RESID 112 (Y): N 120.208 120.208 121.633 -1.425 RESID 112 (Y): HA 4.939 4.939 4.846 0.093 RESID 112 (Y): C 176.674 176.674 176.793 -0.119 RESID 112 (Y): CA 57.567 57.567 57.524 0.043 RESID 112 (Y): CB 39.924 39.924 37.068 2.856 RESID 112 (Y): H 9.374 9.374 8.748 0.626 RESID 113 (I): N 121.490 121.490 125.219 -3.729 RESID 113 (I): HA 4.821 4.821 3.895 0.926 RESID 113 (I): C 176.329 176.329 176.106 0.223 RESID 113 (I): CA 60.039 60.039 62.563 -2.524 RESID 113 (I): CB 36.965 36.965 38.597 -1.632 RESID 113 (I): H 8.076 8.076 8.012 0.064 RESID 114 (N): N 129.212 129.212 124.538 4.674 RESID 114 (N): HA 4.701 4.701 4.677 0.024 RESID 114 (N): C 175.914 175.914 174.581 1.333 RESID 114 (N): CA 55.022 55.022 54.148 0.874 RESID 114 (N): CB 38.549 38.549 38.493 0.056 RESID 114 (N): H 8.959 8.959 8.686 0.273 RESID 115 (N): N 121.613 121.613 122.420 -0.807 RESID 115 (N): HA 4.869 4.869 5.007 -0.138 RESID 115 (N): C 178.040 178.040 175.148 2.892 RESID 115 (N): CA 52.780 52.780 53.054 -0.274 RESID 115 (N): CB 39.096 39.096 38.750 0.346 RESID 115 (N): H 8.464 8.464 8.422 0.042 RESID 116 (C): N 120.777 120.777 117.385 3.392 RESID 116 (C): HA 3.744 3.744 3.789 -0.045 RESID 116 (C): C 174.635 174.635 174.528 0.107 RESID 116 (C): CA 60.087 60.087 60.357 -0.270 RESID 116 (C): CB 27.456 27.456 27.489 -0.033 RESID 116 (C): H 8.256 8.256 7.907 0.349 RESID 117 (D): N 119.926 119.926 121.948 -2.022 RESID 117 (D): HA 4.899 4.899 4.546 0.353 RESID 117 (D): C 176.225 176.225 175.926 0.299 RESID 117 (D): CA 53.410 53.410 54.130 -0.720 RESID 117 (D): CB 40.174 40.174 38.066 2.108 RESID 117 (D): H 8.420 8.420 8.295 0.125 RESID 118 (T): N 116.185 116.185 115.505 0.680 RESID 118 (T): HA 4.315 4.315 4.243 0.072 RESID 118 (T): C 175.349 175.349 174.906 0.443 RESID 118 (T): CA 66.029 66.029 64.951 1.078 RESID 118 (T): CB 69.654 69.654 69.267 0.387 RESID 118 (T): H 7.712 7.712 7.417 0.295 RESID 119 (D): N 120.938 120.938 120.811 0.127 RESID 119 (D): HA 4.533 4.533 4.553 -0.020 RESID 119 (D): C 177.991 177.991 176.894 1.097 RESID 119 (D): CA 56.906 56.906 56.964 -0.058 RESID 119 (D): CB 40.937 40.937 40.495 0.442 RESID 119 (D): H 8.730 8.730 8.493 0.237 RESID 120 (A): N 122.818 122.818 119.364 3.454 RESID 120 (A): HA 4.178 4.178 4.259 -0.081 RESID 120 (A): C 178.787 178.787 178.895 -0.108 RESID 120 (A): CA 53.891 53.891 53.404 0.487 RESID 120 (A): CB 18.471 18.471 18.767 -0.296 RESID 120 (A): H 8.033 8.033 7.710 0.323 RESID 121 (N): N 116.085 116.085 117.029 -0.944 RESID 121 (N): HA 4.634 4.634 4.558 0.076 RESID 121 (N): C 176.235 176.235 177.004 -0.769 RESID 121 (N): CA 54.496 54.496 56.109 -1.613 RESID 121 (N): CB 38.889 38.889 39.169 -0.280 RESID 121 (N): H 8.128 8.128 7.994 0.134 RESID 122 (V): N 117.803 117.803 116.106 1.697 RESID 122 (V): HA 3.962 3.962 4.064 -0.102 RESID 122 (V): C 176.973 176.973 176.787 0.186 RESID 122 (V): CA 63.916 63.916 63.183 0.733 RESID 122 (V): CB 32.895 32.895 32.347 0.548 RESID 122 (V): H 8.262 8.262 7.565 0.697 RESID 123 (G): N 110.472 110.472 109.031 1.441 RESID 123 (G): C 174.107 174.107 175.126 -1.019 RESID 123 (G): CA 45.401 45.401 46.922 -1.521 RESID 123 (G): H 8.172 8.172 8.767 -0.595 RESID 124 (S): N 113.065 113.065 113.691 -0.626 RESID 124 (S): HA 4.529 4.529 4.487 0.042 RESID 124 (S): C 174.664 174.664 174.124 0.540 RESID 124 (S): CA 58.981 58.981 59.244 -0.263 RESID 124 (S): CB 64.492 64.492 64.707 -0.215 RESID 124 (S): H 8.139 8.139 8.210 -0.071 RESID 125 (D): N 121.312 121.312 119.162 2.150 RESID 125 (D): HA 4.707 4.707 4.962 -0.255 RESID 125 (D): C 177.029 177.029 175.415 1.614 RESID 125 (D): CA 54.232 54.232 53.306 0.926 RESID 125 (D): CB 40.878 40.878 43.575 -2.697 RESID 125 (D): H 8.146 8.146 8.043 0.103 RESID 126 (V): N 123.444 123.444 123.490 -0.046 RESID 126 (V): HA 3.826 3.826 3.736 0.090 RESID 126 (V): C 177.304 177.304 177.342 -0.038 RESID 126 (V): CA 65.899 65.899 64.585 1.314 RESID 126 (V): CB 32.222 32.222 32.138 0.084 RESID 126 (V): H 8.474 8.474 8.448 0.026 RESID 127 (E): N 120.874 120.874 119.722 1.152 RESID 127 (E): HA 3.933 3.933 4.199 -0.266 RESID 127 (E): CA 58.660 58.660 59.030 -0.370 RESID 127 (E): CB 29.080 29.080 29.890 -0.810 RESID 127 (E): H 8.504 8.504 8.488 0.016 RESID 128 (H): HA 4.749 4.749 4.893 -0.144 RESID 128 (H): C 174.898 174.898 174.817 0.081 RESID 128 (H): CA 56.448 56.448 54.868 1.580 RESID 128 (H): CB 29.045 29.045 29.129 -0.084 RESID 129 (Y): N 122.615 122.615 122.072 0.543 RESID 129 (Y): HA 4.000 4.000 4.454 -0.454 RESID 129 (Y): C 178.544 178.544 177.063 1.481 RESID 129 (Y): CA 62.108 62.108 61.745 0.363 RESID 129 (Y): CB 39.542 39.542 39.227 0.315 RESID 129 (Y): H 8.118 8.118 7.805 0.313 RESID 130 (L): N 116.037 116.037 117.878 -1.841 RESID 130 (L): HA 4.349 4.349 4.312 0.037 RESID 130 (L): C 179.368 179.368 179.279 0.089 RESID 130 (L): CA 58.816 58.816 57.863 0.953 RESID 130 (L): CB 41.369 41.369 40.927 0.442 RESID 130 (L): H 9.092 9.092 8.527 0.566 RESID 131 (T): N 113.629 113.629 108.290 5.339 RESID 131 (T): HA 4.007 4.007 4.246 -0.239 RESID 131 (T): C 177.255 177.255 176.326 0.929 RESID 131 (T): CA 66.505 66.505 64.971 1.534 RESID 131 (T): CB 68.052 68.052 68.859 -0.807 RESID 131 (T): H 8.129 8.129 8.033 0.096 RESID 132 (R): N 124.720 124.720 122.165 2.555 RESID 132 (R): HA 4.116 4.116 4.288 -0.172 RESID 132 (R): C 178.921 178.921 177.111 1.810 RESID 132 (R): CA 60.037 60.037 57.183 2.854 RESID 132 (R): CB 30.274 30.274 29.782 0.492 RESID 132 (R): H 8.187 8.187 7.863 0.324 RESID 133 (W): N 120.307 120.307 119.795 0.512 RESID 133 (W): HA 4.227 4.227 4.467 -0.240 RESID 133 (W): C 177.823 177.823 177.307 0.516 RESID 133 (W): CA 62.470 62.470 59.780 2.690 RESID 133 (W): CB 28.755 28.755 30.396 -1.641 RESID 133 (W): H 9.167 9.167 8.276 0.891 RESID 134 (I): N 117.595 117.595 120.553 -2.958 RESID 134 (I): HA 3.583 3.583 3.590 -0.007 RESID 134 (I): C 176.333 176.333 177.344 -1.011 RESID 134 (I): CA 60.708 60.708 63.741 -3.033 RESID 134 (I): CB 37.133 37.133 38.007 -0.874 RESID 134 (I): H 9.000 9.000 7.850 1.150 RESID 135 (S): N 116.548 116.548 113.581 2.967 RESID 135 (S): HA 3.931 3.931 4.155 -0.224 RESID 135 (S): C 174.339 174.339 175.591 -1.252 RESID 135 (S): CA 62.535 62.535 60.224 2.311 RESID 135 (S): CB 62.820 62.820 62.602 0.218 RESID 135 (S): H 7.592 7.592 7.744 -0.152 RESID 136 (L): N 119.693 119.693 121.472 -1.779 RESID 136 (L): HA 4.197 4.197 4.225 -0.028 RESID 136 (L): C 178.376 178.376 177.076 1.300 RESID 136 (L): CA 57.116 57.116 56.448 0.668 RESID 136 (L): CB 42.988 42.988 42.710 0.278 RESID 136 (L): H 7.247 7.247 7.712 -0.465 RESID 137 (Y): N 116.295 116.295 116.525 -0.230 RESID 137 (Y): HA 3.644 3.644 4.200 -0.556 RESID 137 (Y): C 178.142 178.142 177.014 1.128 RESID 137 (Y): CA 61.396 61.396 58.074 3.322 RESID 137 (Y): CB 37.907 37.907 38.445 -0.538 RESID 137 (Y): H 8.057 8.057 7.842 0.215 RESID 138 (I): N 117.755 117.755 121.759 -4.004 RESID 138 (I): HA 3.818 3.818 2.680 1.138 RESID 138 (I): C 176.943 176.943 176.879 0.064 RESID 138 (I): CA 61.684 61.684 62.270 -0.586 RESID 138 (I): CB 36.768 36.768 36.781 -0.013 RESID 138 (I): H 8.371 8.371 7.872 0.499 RESID 139 (R): N 118.103 118.103 118.552 -0.449 RESID 139 (R): HA 4.075 4.075 4.321 -0.246 RESID 139 (R): C 176.776 176.776 177.323 -0.547 RESID 139 (R): CA 57.529 57.529 58.395 -0.866 RESID 139 (R): CB 29.841 29.841 29.639 0.202 RESID 139 (R): H 6.762 6.762 8.069 -1.307 RESID 140 (I): N 117.603 117.603 117.856 -0.253 RESID 140 (I): HA 3.771 3.771 4.101 -0.330 RESID 140 (I): C 176.448 176.448 176.336 0.112 RESID 140 (I): CA 63.370 63.370 62.803 0.567 RESID 140 (I): CB 38.819 38.819 37.742 1.077 RESID 140 (I): H 7.056 7.056 8.361 -1.305 RESID 141 (F): N 114.969 114.969 117.257 -2.288 RESID 141 (F): HA 4.394 4.394 4.608 -0.214 RESID 141 (F): C 175.503 175.503 175.448 0.055 RESID 141 (F): CA 58.126 58.126 58.099 0.027 RESID 141 (F): CB 40.438 40.438 41.209 -0.770 RESID 141 (F): H 7.287 7.287 8.242 -0.955 RESID 142 (D): N 116.492 116.492 120.558 -4.066 RESID 142 (D): HA 4.745 4.745 4.965 -0.220 RESID 142 (D): C 175.131 175.131 175.205 -0.074 RESID 142 (D): CA 54.013 54.013 52.952 1.061 RESID 142 (D): CB 42.996 42.996 42.502 0.494 RESID 142 (D): H 7.697 7.697 8.551 -0.854 RESID 143 (L): N 126.435 126.435 126.218 0.217 RESID 143 (L): HA 4.186 4.186 4.442 -0.256 RESID 143 (L): C 177.297 177.297 177.028 0.269 RESID 143 (L): CA 56.940 56.940 55.741 1.199 RESID 143 (L): CB 42.609 42.609 42.308 0.301 RESID 143 (L): H 8.790 8.790 8.698 0.092 RESID 144 (N): N 114.711 114.711 117.303 -2.592 RESID 144 (N): HA 4.823 4.823 4.796 0.027 RESID 144 (N): C 174.879 174.879 174.392 0.487 RESID 144 (N): CA 53.151 53.151 53.530 -0.379 RESID 144 (N): CB 39.695 39.695 40.392 -0.697 RESID 144 (N): H 8.569 8.569 7.882 0.687 RESID 145 (F): N 121.472 121.472 123.105 -1.633 RESID 145 (F): HA 4.509 4.509 4.322 0.187 RESID 145 (F): C 173.397 173.397 174.671 -1.274 RESID 145 (F): CA 57.895 57.895 58.386 -0.491 RESID 145 (F): CB 38.987 38.987 38.695 0.292 RESID 145 (F): H 7.214 7.214 7.620 -0.406 RESID 146 (V): N 128.813 128.813 126.228 2.585 RESID 146 (V): HA 4.072 4.072 4.277 -0.205 RESID 146 (V): CA 58.698 58.698 57.322 1.376 RESID 146 (V): CB 33.469 33.469 30.598 2.871 RESID 146 (V): H 7.666 7.666 7.744 -0.078 N HA C CA CB H RESID 2 (L): -0.509 0.265 -0.027 -1.016 0.724 0.828 RESID 3 (T): 2.861 -0.347 -1.671 0.723 0.399 1.001 RESID 4 (L): 2.247 -0.130 ----- 0.982 -0.307 0.045 RESID 5 (P): ----- -0.050 1.866 1.232 0.052 ----- RESID 6 (E): 0.610 -0.239 1.305 0.820 0.097 -0.756 RESID 7 (Y): 2.017 -0.525 -0.806 1.573 -1.452 0.527 RESID 8 (N): -0.474 0.342 1.230 -0.001 0.378 0.168 RESID 9 (E): 1.027 -0.015 0.923 -0.004 0.321 -0.258 RESID 10 (Q): 0.295 -0.098 1.250 1.941 1.381 -0.066 RESID 11 (I): 1.974 0.100 ----- -2.053 -1.303 0.460 RESID 12 (P): ----- -0.230 2.471 2.503 0.047 ----- RESID 13 (N): -1.077 -0.114 1.422 0.931 -0.213 -0.050 RESID 14 (V): 0.556 -0.168 -0.337 0.863 -0.303 0.252 RESID 15 (R): 1.816 -0.429 0.612 1.177 0.599 1.208 RESID 16 (S): -1.541 -0.183 0.535 0.974 -0.454 0.258 RESID 17 (L): 0.914 -0.220 0.925 1.129 1.157 -0.098 RESID 18 (L): -4.347 -0.087 -0.548 0.048 1.556 -0.307 RESID 19 (T): 1.961 -0.087 -0.362 0.733 0.739 0.319 RESID 20 (K): -1.225 -0.069 -0.745 -0.411 -0.513 -0.877 RESID 21 (W): 1.214 0.279 0.436 -2.395 0.515 -0.434 RESID 22 (A): 3.315 -0.186 0.233 1.595 -0.373 0.746 RESID 23 (K): -5.089 -0.066 0.184 -0.261 0.708 -1.895 RESID 24 (V): 1.678 -0.320 -0.307 1.369 1.528 0.015 RESID 25 (E): -0.658 0.038 0.262 0.882 -0.583 0.157 RESID 26 (R): -2.121 -0.119 -0.738 0.923 -0.090 -0.065 RESID 27 (I): -0.637 0.312 -0.566 0.137 1.123 0.143 RESID 28 (Q): -1.723 0.040 0.845 -0.366 -0.499 0.530 RESID 29 (D): 3.147 -0.583 0.572 2.922 -2.400 0.372 RESID 30 (V): -0.667 0.010 1.309 -0.555 0.474 -0.448 RESID 31 (Q): -1.416 -0.265 1.277 1.125 -0.010 -0.050 RESID 32 (D): 0.270 0.460 2.367 1.052 1.704 0.562 RESID 33 (G): 4.401 ----- -0.373 1.579 ----- 0.456 RESID 34 (L): 0.151 0.245 0.224 -1.141 2.140 0.249 RESID 35 (Q): -1.320 -0.370 0.397 0.837 0.031 0.057 RESID 36 (L): -0.085 0.498 -0.847 1.301 0.196 1.177 RESID 37 (D): -0.463 0.568 0.069 0.205 1.052 0.382 RESID 38 (V): 0.210 0.628 -0.914 -1.183 3.905 1.274 RESID 39 (R): 1.895 0.167 -1.340 -0.421 -0.303 0.603 RESID 40 (L): 4.387 -0.091 -0.739 0.453 1.264 -0.332 RESID 41 (K): -3.360 0.212 ----- -0.865 1.225 0.857 RESID 42 (T): ----- -0.242 0.720 1.343 -0.310 ----- RESID 43 (D): -2.208 -0.072 1.806 -0.612 0.471 -0.464 RESID 44 (T): -0.830 0.563 -1.311 1.050 -0.043 -0.661 RESID 45 (L): 4.584 0.127 0.257 -0.612 -0.682 0.996 RESID 46 (L): 0.109 -0.315 -1.802 0.188 1.099 0.707 RESID 47 (E): 4.524 0.452 -1.224 -2.035 0.835 0.599 RESID 48 (L): 3.423 0.290 -0.670 0.820 0.073 0.967 RESID 49 (H): 3.791 -0.202 -0.441 2.012 2.358 0.538 RESID 50 (I): -2.613 0.939 1.315 0.262 1.418 0.546 RESID 51 (Y): 0.843 0.151 -2.150 0.457 0.130 1.485 RESID 52 (Y): -4.568 -0.138 -0.049 -0.873 0.450 -0.336 RESID 53 (D): 2.340 -0.172 0.396 1.248 -0.049 -0.461 RESID 54 (H): 0.693 -0.344 0.707 1.606 2.177 -0.341 RESID 55 (V): 1.190 -0.138 1.195 -0.447 -0.658 0.744 RESID 56 (Y): 0.576 -0.376 -0.072 1.277 -0.019 0.201 RESID 57 (H): 0.431 -0.381 -0.118 -0.924 -1.657 0.314 RESID 58 (V): -6.658 0.145 ----- -1.901 0.750 -1.035 RESID 59 (P): ----- 0.231 -1.402 -0.287 -1.827 ----- RESID 60 (S): 2.323 0.194 ----- 0.946 -0.199 0.918 RESID 61 (I): ----- 1.394 2.222 -1.417 0.685 ----- RESID 62 (K): -3.461 0.993 0.309 -1.616 0.663 0.674 RESID 63 (F): -6.155 0.964 -0.266 1.261 0.491 2.262 RESID 64 (R): -1.722 -0.180 -0.545 0.799 0.554 0.380 RESID 65 (L): -0.134 0.833 -2.589 -0.853 3.162 0.385 RESID 66 (W): -1.023 0.183 0.393 -1.632 -0.845 0.390 RESID 67 (S): 0.239 0.343 0.225 0.392 1.942 0.387 RESID 68 (L): -4.247 0.260 -0.512 -1.482 0.803 0.102 RESID 69 (D): -1.787 -0.149 0.889 0.712 -0.847 0.504 RESID 70 (T): 0.370 0.117 -0.495 1.048 1.214 0.004 RESID 71 (E): 2.137 0.179 -0.796 -1.493 0.910 0.052 RESID 72 (E): 3.113 -0.317 -0.202 1.027 -1.256 0.466 RESID 73 (D): -0.269 0.171 0.736 -0.882 1.260 -0.021 RESID 74 (I): 7.217 -0.113 0.253 0.591 0.428 0.070 RESID 75 (S): 4.562 0.469 0.023 -0.162 1.057 0.295 RESID 76 (S): 3.689 0.141 -0.331 -1.250 0.266 0.452 RESID 77 (L): 9.406 -0.098 1.968 0.698 -1.507 -0.256 RESID 78 (R): 2.368 0.228 0.684 -0.234 -0.744 0.677 RESID 79 (L): 1.240 -0.047 1.872 0.253 0.694 0.038 RESID 80 (L): -0.200 -0.085 0.189 0.099 -0.829 0.503 RESID 81 (T): 4.706 -0.253 0.274 -0.730 -0.287 0.630 RESID 82 (L): 0.912 -0.320 2.133 0.398 -0.868 -0.349 RESID 83 (S): 4.736 0.271 -1.062 -1.273 0.965 0.705 RESID 84 (D): 0.991 -0.203 -0.608 1.256 1.270 0.319 RESID 85 (S): -2.865 -0.073 1.273 0.533 -0.500 0.190 RESID 86 (E): 3.196 -0.032 2.538 0.308 1.053 -0.173 RESID 87 (L): 2.054 -0.477 0.404 1.469 -0.105 1.427 RESID 88 (R): -4.855 0.138 -1.451 0.641 0.674 -0.548 RESID 89 (S): -0.330 0.306 -0.874 -0.788 0.555 -0.289 RESID 90 (I): 2.509 0.169 -0.893 0.647 1.889 -0.485 RESID 91 (L): -0.442 0.337 -0.366 -1.433 0.512 0.198 RESID 92 (N): 2.810 0.115 0.305 -1.072 -2.439 0.609 RESID 93 (L): -3.533 -0.432 -1.141 0.192 1.275 -0.507 RESID 94 (G): -2.846 ----- 0.440 0.166 ----- 0.025 RESID 95 (T): -1.290 -0.296 0.280 0.876 -1.352 0.406 RESID 96 (F): 0.459 0.208 -0.806 -0.757 -1.062 -0.174 RESID 97 (S): 0.791 0.081 0.644 -0.729 -0.609 0.465 RESID 98 (V): 0.261 0.982 1.519 -0.464 0.200 -0.157 RESID 99 (T): 0.185 0.004 0.258 -0.509 1.501 0.563 RESID 100 (L): -1.425 0.107 0.968 1.065 -0.156 0.161 RESID 101 (S): -2.164 -0.084 0.641 0.452 -0.546 0.476 RESID 102 (T): -3.878 -0.554 0.131 1.417 -1.548 -0.092 RESID 103 (D): 1.041 -0.137 -1.076 0.743 -0.423 0.017 RESID 104 (M): 0.138 0.058 1.312 -0.536 -0.671 0.160 RESID 105 (E): 0.335 0.040 0.911 1.019 0.041 -0.128 RESID 106 (M): 0.220 0.217 0.529 -1.027 -0.045 0.229 RESID 107 (K): 0.252 -0.319 0.069 0.167 -2.405 0.359 RESID 108 (S): -3.747 0.031 0.764 -0.967 0.694 0.022 RESID 109 (V): -1.745 -0.553 0.563 1.881 -2.291 -0.008 RESID 110 (Y): 1.882 -0.411 0.338 1.749 2.997 0.036 RESID 111 (Y): -0.203 0.119 1.195 0.294 0.079 0.687 RESID 112 (Y): -1.425 0.093 -0.119 0.043 2.856 0.626 RESID 113 (I): -3.729 0.926 0.223 -2.524 -1.632 0.064 RESID 114 (N): 4.674 0.024 1.333 0.874 0.056 0.273 RESID 115 (N): -0.807 -0.138 2.892 -0.274 0.346 0.042 RESID 116 (C): 3.392 -0.045 0.107 -0.270 -0.033 0.349 RESID 117 (D): -2.022 0.353 0.299 -0.720 2.108 0.125 RESID 118 (T): 0.680 0.072 0.443 1.078 0.387 0.295 RESID 119 (D): 0.127 -0.020 1.097 -0.058 0.442 0.237 RESID 120 (A): 3.454 -0.081 -0.108 0.487 -0.296 0.323 RESID 121 (N): -0.944 0.076 -0.769 -1.613 -0.280 0.134 RESID 122 (V): 1.697 -0.102 0.186 0.733 0.548 0.697 RESID 123 (G): 1.441 ----- -1.019 -1.521 ----- -0.595 RESID 124 (S): -0.626 0.042 0.540 -0.263 -0.215 -0.071 RESID 125 (D): 2.150 -0.255 1.614 0.926 -2.697 0.103 RESID 126 (V): -0.046 0.090 -0.038 1.314 0.084 0.026 RESID 127 (E): 1.152 -0.266 ----- -0.370 -0.810 0.016 RESID 128 (H): ----- -0.144 0.081 1.580 -0.084 ----- RESID 129 (Y): 0.543 -0.454 1.481 0.363 0.315 0.313 RESID 130 (L): -1.841 0.037 0.089 0.953 0.442 0.566 RESID 131 (T): 5.339 -0.239 0.929 1.534 -0.807 0.096 RESID 132 (R): 2.555 -0.172 1.810 2.854 0.492 0.324 RESID 133 (W): 0.512 -0.240 0.516 2.690 -1.641 0.891 RESID 134 (I): -2.958 -0.007 -1.011 -3.033 -0.874 1.150 RESID 135 (S): 2.967 -0.224 -1.252 2.311 0.218 -0.152 RESID 136 (L): -1.779 -0.028 1.300 0.668 0.278 -0.465 RESID 137 (Y): -0.230 -0.556 1.128 3.322 -0.538 0.215 RESID 138 (I): -4.004 1.138 0.064 -0.586 -0.013 0.499 RESID 139 (R): -0.449 -0.246 -0.547 -0.866 0.202 -1.307 RESID 140 (I): -0.253 -0.330 0.112 0.567 1.077 -1.305 RESID 141 (F): -2.288 -0.214 0.055 0.027 -0.770 -0.955 RESID 142 (D): -4.066 -0.220 -0.074 1.061 0.494 -0.854 RESID 143 (L): 0.217 -0.256 0.269 1.199 0.301 0.092 RESID 144 (N): -2.592 0.027 0.487 -0.379 -0.697 0.687 RESID 145 (F): -1.633 0.187 -1.274 -0.491 0.292 -0.406 RESID 146 (V): 2.585 -0.205 ----- 1.376 2.871 -0.078 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 140 Average Difference: -0.241 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 149 Average Difference: -0.022 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 139 Average Difference: -0.223 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.182 ppm Count: 146 Average Difference: -0.256 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 143 Average Difference: -0.195 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 140 Average Difference: -0.185 +/- 0.565 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.730 0.731 RESID 1 (M): HA 4.581 4.581 4.514 0.067 RESID 1 (M): C 175.184 175.184 174.720 0.464 RESID 1 (M): CA 55.447 55.447 54.696 0.751 RESID 1 (M): CB 34.107 34.107 33.333 0.774 RESID 1 (M): H 8.431 8.431 8.286 0.145 RESID 2 (L): N 123.575 123.575 125.229 -1.654 RESID 2 (L): HA 4.470 4.470 4.482 -0.012 RESID 2 (L): C 176.479 176.479 176.661 -0.182 RESID 2 (L): CA 54.544 54.544 54.904 -0.360 RESID 2 (L): CB 43.200 43.200 41.302 1.898 RESID 2 (L): H 8.678 8.678 7.730 0.948 RESID 3 (T): N 119.326 119.326 117.669 1.657 RESID 3 (T): HA 4.398 4.398 4.727 -0.329 RESID 3 (T): C 173.920 173.920 175.596 -1.676 RESID 3 (T): CA 61.025 61.025 60.835 0.190 RESID 3 (T): CB 71.090 71.090 70.198 0.892 RESID 3 (T): H 8.541 8.541 9.052 -0.511 RESID 4 (L): N 122.107 122.107 120.078 2.029 RESID 4 (L): HA 3.288 3.288 3.771 -0.483 RESID 4 (L): CA 59.092 59.092 58.224 0.868 RESID 4 (L): CB 38.806 38.806 38.828 -0.022 RESID 4 (L): H 8.777 8.777 8.585 0.192 RESID 5 (P): HA 4.346 4.346 4.374 -0.028 RESID 5 (P): C 179.812 179.812 178.093 1.719 RESID 5 (P): CA 66.260 66.260 64.981 1.278 RESID 5 (P): CB 31.059 31.059 31.118 -0.059 RESID 6 (E): N 117.744 117.744 117.320 0.424 RESID 6 (E): HA 4.026 4.026 4.221 -0.195 RESID 6 (E): C 178.359 178.359 177.130 1.229 RESID 6 (E): CA 59.103 59.103 58.282 0.821 RESID 6 (E): CB 30.270 30.270 30.184 0.086 RESID 6 (E): H 7.088 7.088 7.719 -0.631 RESID 7 (Y): N 120.825 120.825 117.356 3.469 RESID 7 (Y): HA 3.895 3.895 4.471 -0.576 RESID 7 (Y): C 176.641 176.641 176.855 -0.214 RESID 7 (Y): CA 61.519 61.519 59.353 2.166 RESID 7 (Y): CB 37.727 37.727 39.288 -1.561 RESID 7 (Y): H 8.310 8.310 7.654 0.656 RESID 8 (N): N 118.086 118.086 118.653 -0.567 RESID 8 (N): HA 4.318 4.318 4.066 0.252 RESID 8 (N): C 179.060 179.060 177.506 1.554 RESID 8 (N): CA 55.774 55.774 56.030 -0.256 RESID 8 (N): CB 38.309 38.309 38.121 0.188 RESID 8 (N): H 8.791 8.791 8.295 0.496 RESID 9 (E): N 120.057 120.057 120.108 -0.051 RESID 9 (E): HA 4.113 4.113 4.128 -0.015 RESID 9 (E): C 177.853 177.853 177.075 0.778 RESID 9 (E): CA 58.506 58.506 58.493 0.013 RESID 9 (E): CB 29.641 29.641 29.476 0.165 RESID 9 (E): H 8.013 8.013 8.261 -0.247 RESID 10 (Q): N 116.468 116.468 116.251 0.217 RESID 10 (Q): HA 4.450 4.450 4.563 -0.113 RESID 10 (Q): C 177.470 177.470 176.256 1.214 RESID 10 (Q): CA 56.997 56.997 54.906 2.091 RESID 10 (Q): CB 30.725 30.725 29.813 0.912 RESID 10 (Q): H 7.488 7.488 7.358 0.130 RESID 11 (I): N 124.393 124.393 122.405 1.988 RESID 11 (I): HA 3.828 3.828 3.749 0.079 RESID 11 (I): CA 63.506 63.506 65.912 -2.406 RESID 11 (I): CB 34.258 34.258 35.567 -1.309 RESID 11 (I): H 7.605 7.605 7.239 0.366 RESID 12 (P): HA 4.237 4.237 4.493 -0.256 RESID 12 (P): C 179.113 179.113 176.603 2.510 RESID 12 (P): CA 66.427 66.427 64.548 1.879 RESID 12 (P): CB 31.077 31.077 30.802 0.275 RESID 13 (N): N 115.499 115.499 116.781 -1.282 RESID 13 (N): HA 4.592 4.592 4.735 -0.143 RESID 13 (N): C 178.208 178.208 177.238 0.970 RESID 13 (N): CA 55.791 55.791 54.872 0.919 RESID 13 (N): CB 38.044 38.044 38.659 -0.615 RESID 13 (N): H 7.793 7.793 7.983 -0.190 RESID 14 (V): N 121.205 121.205 121.266 -0.061 RESID 14 (V): HA 3.700 3.700 3.842 -0.142 RESID 14 (V): C 176.999 176.999 177.250 -0.251 RESID 14 (V): CA 66.544 66.544 65.896 0.648 RESID 14 (V): CB 31.425 31.425 31.726 -0.301 RESID 14 (V): H 7.704 7.704 7.729 -0.025 RESID 15 (R): N 121.067 121.067 119.634 1.433 RESID 15 (R): HA 3.714 3.714 4.096 -0.382 RESID 15 (R): C 178.150 178.150 177.469 0.681 RESID 15 (R): CA 60.520 60.520 59.259 1.261 RESID 15 (R): CB 30.215 30.215 29.523 0.692 RESID 15 (R): H 8.855 8.855 7.850 1.005 RESID 16 (S): N 112.741 112.741 115.248 -2.507 RESID 16 (S): HA 4.245 4.245 4.391 -0.146 RESID 16 (S): C 177.177 177.177 176.865 0.312 RESID 16 (S): CA 61.756 61.756 60.595 1.161 RESID 16 (S): CB 62.785 62.785 63.313 -0.528 RESID 16 (S): H 7.987 7.987 7.813 0.174 RESID 17 (L): N 122.703 122.703 121.327 1.376 RESID 17 (L): HA 4.257 4.257 4.365 -0.108 RESID 17 (L): C 179.350 179.350 178.965 0.385 RESID 17 (L): CA 58.484 58.484 57.495 0.989 RESID 17 (L): CB 42.475 42.475 41.085 1.390 RESID 17 (L): H 7.728 7.728 7.761 -0.033 RESID 18 (L): N 116.536 116.536 121.097 -4.561 RESID 18 (L): HA 4.231 4.231 4.379 -0.148 RESID 18 (L): C 178.556 178.556 179.067 -0.511 RESID 18 (L): CA 57.275 57.275 57.785 -0.510 RESID 18 (L): CB 41.716 41.716 40.521 1.195 RESID 18 (L): H 8.367 8.367 8.504 -0.137 RESID 19 (T): N 111.172 111.172 110.512 0.660 RESID 19 (T): HA 4.072 4.072 4.149 -0.077 RESID 19 (T): C 175.433 175.433 175.566 -0.133 RESID 19 (T): CA 65.421 65.421 64.439 0.982 RESID 19 (T): CB 69.541 69.541 68.243 1.298 RESID 19 (T): H 7.926 7.926 7.956 -0.030 RESID 20 (K): N 117.696 117.696 119.045 -1.349 RESID 20 (K): HA 4.351 4.351 4.135 0.216 RESID 20 (K): C 176.229 176.229 176.348 -0.119 RESID 20 (K): CA 56.514 56.514 56.786 -0.272 RESID 20 (K): CB 32.349 32.349 32.357 -0.008 RESID 20 (K): H 7.350 7.350 7.959 -0.609 RESID 21 (W): N 123.258 123.258 121.478 1.780 RESID 21 (W): HA 4.768 4.768 4.126 0.642 RESID 21 (W): C 177.333 177.333 176.302 1.031 RESID 21 (W): CA 54.466 54.466 56.196 -1.730 RESID 21 (W): CB 28.882 28.882 28.815 0.067 RESID 21 (W): H 7.710 7.710 7.742 -0.032 RESID 22 (A): N 133.336 133.336 130.900 2.436 RESID 22 (A): HA 4.146 4.146 4.267 -0.121 RESID 22 (A): C 177.467 177.467 177.220 0.247 RESID 22 (A): CA 54.855 54.855 53.429 1.426 RESID 22 (A): CB 18.964 18.964 19.076 -0.112 RESID 22 (A): H 9.658 9.658 8.521 1.137 RESID 23 (K): N 111.352 111.352 116.902 -5.550 RESID 23 (K): HA 4.000 4.000 3.962 0.038 RESID 23 (K): C 175.467 175.467 175.835 -0.368 RESID 23 (K): CA 56.522 56.522 56.678 -0.156 RESID 23 (K): CB 33.306 33.306 31.949 1.357 RESID 23 (K): H 5.756 5.756 7.836 -2.080 RESID 24 (V): N 119.937 119.937 119.584 0.353 RESID 24 (V): HA 3.378 3.378 3.913 -0.535 RESID 24 (V): C 175.634 175.634 176.018 -0.384 RESID 24 (V): CA 64.463 64.463 62.895 1.568 RESID 24 (V): CB 32.021 32.021 31.622 0.399 RESID 24 (V): H 7.179 7.179 6.890 0.289 RESID 25 (E): N 127.218 127.218 126.695 0.523 RESID 25 (E): HA 4.408 4.408 4.326 0.082 RESID 25 (E): C 176.448 176.448 176.409 0.039 RESID 25 (E): CA 56.976 56.976 57.088 -0.112 RESID 25 (E): CB 31.406 31.406 30.575 0.831 RESID 25 (E): H 9.017 9.017 8.798 0.219 RESID 26 (R): N 117.397 117.397 119.946 -2.549 RESID 26 (R): HA 4.527 4.527 4.517 0.010 RESID 26 (R): C 173.508 173.508 173.842 -0.334 RESID 26 (R): CA 56.216 56.216 55.126 1.090 RESID 26 (R): CB 33.963 33.963 32.364 1.599 RESID 26 (R): H 7.521 7.521 7.418 0.103 RESID 27 (I): N 123.297 123.297 125.288 -1.991 RESID 27 (I): HA 4.681 4.681 4.332 0.349 RESID 27 (I): C 173.872 173.872 174.906 -1.034 RESID 27 (I): CA 61.090 61.090 60.314 0.776 RESID 27 (I): CB 40.685 40.685 38.351 2.334 RESID 27 (I): H 8.662 8.662 8.531 0.131 RESID 28 (Q): N 125.810 125.810 126.723 -0.913 RESID 28 (Q): HA 4.752 4.752 4.639 0.113 RESID 28 (Q): C 174.329 174.329 174.112 0.217 RESID 28 (Q): CA 54.069 54.069 54.181 -0.112 RESID 28 (Q): CB 32.942 32.942 33.283 -0.341 RESID 28 (Q): H 9.282 9.282 8.630 0.652 RESID 29 (D): N 125.001 125.001 122.513 2.488 RESID 29 (D): HA 4.886 4.886 5.128 -0.242 RESID 29 (D): C 175.522 175.522 174.824 0.698 RESID 29 (D): CA 55.456 55.456 52.532 2.924 RESID 29 (D): CB 41.323 41.323 42.612 -1.289 RESID 29 (D): H 8.666 8.666 8.379 0.287 RESID 30 (V): N 116.978 116.978 116.820 0.158 RESID 30 (V): HA 4.644 4.644 4.552 0.092 RESID 30 (V): C 175.448 175.448 176.205 -0.757 RESID 30 (V): CA 59.178 59.178 58.765 0.413 RESID 30 (V): CB 35.124 35.124 34.149 0.975 RESID 30 (V): H 7.784 7.784 7.871 -0.087 RESID 31 (Q): N 121.763 121.763 120.557 1.206 RESID 31 (Q): HA 4.033 4.033 4.377 -0.344 RESID 31 (Q): C 176.620 176.620 174.998 1.622 RESID 31 (Q): CA 58.183 58.183 56.996 1.187 RESID 31 (Q): CB 28.042 28.042 28.065 -0.023 RESID 31 (Q): H 8.515 8.515 8.580 -0.065 RESID 32 (D): N 121.199 121.199 115.686 5.513 RESID 32 (D): HA 4.975 4.975 4.731 0.244 RESID 32 (D): C 176.998 176.998 175.015 1.983 RESID 32 (D): CA 55.528 55.528 53.679 1.849 RESID 32 (D): CB 40.659 40.659 40.455 0.204 RESID 32 (D): H 9.134 9.134 7.966 1.168 RESID 33 (G): N 106.691 106.691 107.345 -0.654 RESID 33 (G): C 171.453 171.453 172.206 -0.753 RESID 33 (G): CA 47.365 47.365 45.669 1.696 RESID 33 (G): H 8.104 8.104 7.706 0.398 RESID 34 (L): N 119.801 119.801 120.947 -1.146 RESID 34 (L): HA 5.283 5.283 4.756 0.527 RESID 34 (L): C 174.568 174.568 174.041 0.527 RESID 34 (L): CA 53.568 53.568 55.679 -2.111 RESID 34 (L): CB 49.272 49.272 46.805 2.467 RESID 34 (L): H 8.491 8.491 7.976 0.515 RESID 35 (Q): N 121.349 121.349 122.059 -0.710 RESID 35 (Q): HA 5.217 5.217 5.367 -0.150 RESID 35 (Q): C 174.530 174.530 174.154 0.376 RESID 35 (Q): CA 54.764 54.764 54.303 0.460 RESID 35 (Q): CB 31.480 31.480 30.916 0.564 RESID 35 (Q): H 8.992 8.992 8.722 0.270 RESID 36 (L): N 126.882 126.882 126.753 0.129 RESID 36 (L): HA 5.358 5.358 5.110 0.248 RESID 36 (L): C 174.519 174.519 176.119 -1.600 RESID 36 (L): CA 54.931 54.931 53.504 1.427 RESID 36 (L): CB 45.251 45.251 44.590 0.661 RESID 36 (L): H 9.826 9.826 8.560 1.266 RESID 37 (D): N 122.748 122.748 121.052 1.696 RESID 37 (D): HA 5.449 5.449 4.931 0.518 RESID 37 (D): C 175.197 175.197 174.597 0.600 RESID 37 (D): CA 53.379 53.379 53.202 0.177 RESID 37 (D): CB 42.062 42.062 42.437 -0.375 RESID 37 (D): H 8.556 8.556 8.295 0.261 RESID 38 (V): N 124.835 124.835 124.560 0.275 RESID 38 (V): HA 4.141 4.141 4.064 0.076 RESID 38 (V): C 174.081 174.081 175.246 -1.165 RESID 38 (V): CA 60.442 60.442 61.345 -0.903 RESID 38 (V): CB 34.594 34.594 32.510 2.084 RESID 38 (V): H 9.495 9.495 7.963 1.532 RESID 39 (R): N 131.221 131.221 127.520 3.701 RESID 39 (R): HA 4.516 4.516 4.626 -0.110 RESID 39 (R): C 174.144 174.144 176.225 -2.081 RESID 39 (R): CA 53.504 53.504 53.508 -0.004 RESID 39 (R): CB 28.119 28.119 28.066 0.053 RESID 39 (R): H 9.046 9.046 8.496 0.550 RESID 40 (L): N 129.501 129.501 122.059 7.442 RESID 40 (L): HA 4.026 4.026 3.953 0.073 RESID 40 (L): C 176.934 176.934 177.007 -0.073 RESID 40 (L): CA 57.863 57.863 57.269 0.594 RESID 40 (L): CB 43.748 43.748 42.389 1.359 RESID 40 (L): H 7.786 7.786 8.034 -0.248 RESID 41 (K): N 112.553 112.553 115.256 -2.703 RESID 41 (K): HA 4.694 4.694 4.491 0.203 RESID 41 (K): CA 54.179 54.179 55.232 -1.053 RESID 41 (K): CB 36.003 36.003 35.023 0.980 RESID 41 (K): H 8.313 8.313 7.528 0.785 RESID 42 (T): HA 3.860 3.860 4.139 -0.279 RESID 42 (T): C 174.883 174.883 174.401 0.482 RESID 42 (T): CA 66.494 66.494 65.209 1.285 RESID 42 (T): CB 68.508 68.508 68.902 -0.394 RESID 43 (D): N 114.795 114.795 118.318 -3.523 RESID 43 (D): HA 4.829 4.829 4.852 -0.023 RESID 43 (D): C 176.791 176.791 174.680 2.111 RESID 43 (D): CA 52.921 52.921 53.553 -0.632 RESID 43 (D): CB 42.070 42.070 41.206 0.864 RESID 43 (D): H 7.759 7.759 8.137 -0.378 RESID 44 (T): N 115.323 115.323 116.978 -1.655 RESID 44 (T): HA 5.303 5.303 5.037 0.266 RESID 44 (T): C 171.480 171.480 172.779 -1.299 RESID 44 (T): CA 62.732 62.732 61.563 1.169 RESID 44 (T): CB 72.378 72.378 71.964 0.414 RESID 44 (T): H 7.551 7.551 8.294 -0.743 RESID 45 (L): N 130.323 130.323 128.794 1.529 RESID 45 (L): HA 4.954 4.954 5.111 -0.157 RESID 45 (L): C 174.048 174.048 174.436 -0.388 RESID 45 (L): CA 53.357 53.357 53.195 0.162 RESID 45 (L): CB 45.735 45.735 45.309 0.426 RESID 45 (L): H 9.590 9.590 8.806 0.784 RESID 46 (L): N 127.468 127.468 128.314 -0.846 RESID 46 (L): HA 5.150 5.150 4.938 0.212 RESID 46 (L): C 173.309 173.309 175.167 -1.858 RESID 46 (L): CA 53.587 53.587 53.469 0.117 RESID 46 (L): CB 45.122 45.122 42.459 2.663 RESID 46 (L): H 9.673 9.673 9.173 0.500 RESID 47 (E): N 131.371 131.371 128.499 2.872 RESID 47 (E): HA 5.222 5.222 4.524 0.698 RESID 47 (E): C 173.970 173.970 174.803 -0.833 RESID 47 (E): CA 54.673 54.673 56.342 -1.669 RESID 47 (E): CB 31.910 31.910 29.751 2.159 RESID 47 (E): H 9.400 9.400 8.610 0.790 RESID 48 (L): N 129.742 129.742 127.293 2.449 RESID 48 (L): HA 4.987 4.987 4.536 0.451 RESID 48 (L): C 174.115 174.115 175.172 -1.057 RESID 48 (L): CA 54.673 54.673 54.014 0.659 RESID 48 (L): CB 45.638 45.638 43.283 2.355 RESID 48 (L): H 9.433 9.433 8.135 1.298 RESID 49 (H): N 126.356 126.356 125.274 1.082 RESID 49 (H): HA 5.420 5.420 5.601 -0.181 RESID 49 (H): C 174.293 174.293 174.692 -0.399 RESID 49 (H): CA 55.626 55.626 53.397 2.229 RESID 49 (H): CB 33.850 33.850 32.337 1.513 RESID 49 (H): H 9.575 9.575 9.207 0.368 RESID 50 (I): N 123.679 123.679 125.458 -1.779 RESID 50 (I): HA 5.246 5.246 4.646 0.600 RESID 50 (I): C 175.021 175.021 174.461 0.560 RESID 50 (I): CA 60.592 60.592 60.272 0.320 RESID 50 (I): CB 40.771 40.771 40.250 0.521 RESID 50 (I): H 8.991 8.991 8.574 0.417 RESID 51 (Y): N 126.281 126.281 125.186 1.095 RESID 51 (Y): HA 5.471 5.471 5.332 0.139 RESID 51 (Y): C 171.145 171.145 172.850 -1.705 RESID 51 (Y): CA 55.612 55.612 56.229 -0.617 RESID 51 (Y): CB 41.121 41.121 40.926 0.195 RESID 51 (Y): H 9.189 9.189 8.165 1.024 RESID 52 (Y): N 120.025 120.025 122.571 -2.546 RESID 52 (Y): HA 3.807 3.807 4.555 -0.748 RESID 52 (Y): C 173.874 173.874 173.711 0.163 RESID 52 (Y): CA 56.962 56.962 56.143 0.819 RESID 52 (Y): CB 39.544 39.544 40.833 -1.288 RESID 52 (Y): H 7.985 7.985 8.762 -0.777 RESID 53 (D): N 127.411 127.411 121.936 5.475 RESID 53 (D): HA 4.693 4.693 4.689 0.004 RESID 53 (D): C 175.962 175.962 175.347 0.615 RESID 53 (D): CA 52.977 52.977 51.788 1.188 RESID 53 (D): CB 43.028 43.028 43.569 -0.541 RESID 53 (D): H 7.449 7.449 7.607 -0.158 RESID 54 (H): N 124.486 124.486 122.079 2.407 RESID 54 (H): HA 3.979 3.979 4.510 -0.531 RESID 54 (H): C 175.406 175.406 174.815 0.591 RESID 54 (H): CA 58.617 58.617 56.459 2.158 RESID 54 (H): CB 31.417 31.417 29.659 1.758 RESID 54 (H): H 8.512 8.512 8.643 -0.131 RESID 55 (V): N 120.625 120.625 118.216 2.409 RESID 55 (V): HA 3.536 3.536 3.836 -0.300 RESID 55 (V): C 177.379 177.379 176.144 1.235 RESID 55 (V): CA 65.174 65.174 63.360 1.814 RESID 55 (V): CB 31.274 31.274 31.990 -0.716 RESID 55 (V): H 8.397 8.397 7.528 0.869 RESID 56 (Y): N 115.771 115.771 116.077 -0.306 RESID 56 (Y): HA 4.266 4.266 4.648 -0.382 RESID 56 (Y): C 174.645 174.645 175.845 -1.200 RESID 56 (Y): CA 58.726 58.726 57.295 1.431 RESID 56 (Y): CB 39.566 39.566 39.112 0.454 RESID 56 (Y): H 7.641 7.641 7.567 0.074 RESID 57 (H): N 116.177 116.177 115.438 0.739 RESID 57 (H): HA 3.747 3.747 4.303 -0.556 RESID 57 (H): C 172.860 172.860 173.143 -0.283 RESID 57 (H): CA 56.648 56.648 57.528 -0.880 RESID 57 (H): CB 25.302 25.302 27.160 -1.858 RESID 57 (H): H 7.764 7.764 7.800 -0.036 RESID 58 (V): N 104.729 104.729 109.577 -4.848 RESID 58 (V): HA 4.700 4.700 4.802 -0.102 RESID 58 (V): CA 56.332 56.332 58.244 -1.912 RESID 58 (V): CB 34.213 34.213 34.069 0.144 RESID 58 (V): H 6.310 6.310 6.882 -0.572 RESID 59 (P): HA 4.345 4.345 4.058 0.287 RESID 59 (P): C 174.254 174.254 175.229 -0.975 RESID 59 (P): CA 61.590 61.590 61.812 -0.222 RESID 59 (P): CB 29.776 29.776 31.593 -1.817 RESID 60 (S): N 116.530 116.530 113.461 3.069 RESID 60 (S): HA 4.899 4.899 4.725 0.174 RESID 60 (S): CA 57.691 57.691 56.139 1.552 RESID 60 (S): CB 66.483 66.483 64.406 2.077 RESID 60 (S): H 8.854 8.854 8.182 0.672 RESID 61 (I): HA 5.704 5.704 4.845 0.859 RESID 61 (I): C 176.160 176.160 173.908 2.252 RESID 61 (I): CA 59.918 59.918 60.984 -1.066 RESID 61 (I): CB 42.789 42.789 43.421 -0.632 RESID 62 (K): N 123.794 123.794 125.814 -2.020 RESID 62 (K): HA 5.694 5.694 5.001 0.693 RESID 62 (K): C 174.598 174.598 174.215 0.383 RESID 62 (K): CA 54.508 54.508 55.032 -0.524 RESID 62 (K): CB 35.703 35.703 36.039 -0.336 RESID 62 (K): H 9.011 9.011 9.166 -0.155 RESID 63 (F): N 116.267 116.267 120.464 -4.197 RESID 63 (F): HA 6.313 6.313 5.304 1.009 RESID 63 (F): C 173.139 173.139 173.226 -0.087 RESID 63 (F): CA 56.593 56.593 56.159 0.434 RESID 63 (F): CB 42.941 42.941 42.639 0.302 RESID 63 (F): H 9.776 9.776 7.873 1.903 RESID 64 (R): N 116.428 116.428 119.290 -2.862 RESID 64 (R): HA 4.781 4.781 4.804 -0.023 RESID 64 (R): C 173.867 173.867 175.587 -1.720 RESID 64 (R): CA 55.757 55.757 54.806 0.951 RESID 64 (R): CB 35.068 35.068 31.901 3.167 RESID 64 (R): H 9.257 9.257 8.188 1.069 RESID 65 (L): N 121.826 121.826 124.141 -2.315 RESID 65 (L): HA 5.449 5.449 4.223 1.226 RESID 65 (L): C 174.002 174.002 177.026 -3.024 RESID 65 (L): CA 53.826 53.826 56.421 -2.595 RESID 65 (L): CB 46.672 46.672 42.625 4.047 RESID 65 (L): H 9.041 9.041 8.824 0.217 RESID 66 (W): N 120.671 120.671 121.404 -0.733 RESID 66 (W): HA 5.323 5.323 5.072 0.251 RESID 66 (W): C 175.763 175.763 175.526 0.237 RESID 66 (W): CA 55.082 55.082 56.574 -1.492 RESID 66 (W): CB 33.171 33.171 33.766 -0.595 RESID 66 (W): H 9.366 9.366 8.519 0.847 RESID 67 (S): N 117.273 117.273 117.483 -0.210 RESID 67 (S): HA 5.297 5.297 5.147 0.150 RESID 67 (S): C 174.327 174.327 174.249 0.078 RESID 67 (S): CA 56.883 56.883 56.190 0.694 RESID 67 (S): CB 65.230 65.230 63.488 1.742 RESID 67 (S): H 9.750 9.750 9.315 0.435 RESID 68 (L): N 126.002 126.002 130.424 -4.422 RESID 68 (L): HA 4.758 4.758 4.489 0.269 RESID 68 (L): C 176.022 176.022 176.405 -0.383 RESID 68 (L): CA 54.379 54.379 55.840 -1.462 RESID 68 (L): CB 43.371 43.371 42.566 0.805 RESID 68 (L): H 8.119 8.119 8.641 -0.522 RESID 69 (D): N 124.828 124.828 125.970 -1.142 RESID 69 (D): HA 4.781 4.781 4.898 -0.117 RESID 69 (D): C 176.396 176.396 175.777 0.619 RESID 69 (D): CA 54.383 54.383 53.967 0.416 RESID 69 (D): CB 41.992 41.992 42.926 -0.934 RESID 69 (D): H 8.572 8.572 8.274 0.298 RESID 70 (T): N 114.913 114.913 115.738 -0.825 RESID 70 (T): HA 4.531 4.531 4.516 0.015 RESID 70 (T): C 174.451 174.451 174.598 -0.147 RESID 70 (T): CA 61.742 61.742 62.056 -0.314 RESID 70 (T): CB 69.950 69.950 68.921 1.028 RESID 70 (T): H 8.403 8.403 8.519 -0.116 RESID 71 (E): N 123.605 123.605 122.104 1.501 RESID 71 (E): HA 4.241 4.241 4.132 0.109 RESID 71 (E): C 176.451 176.451 176.940 -0.489 RESID 71 (E): CA 57.207 57.207 59.082 -1.875 RESID 71 (E): CB 30.410 30.410 29.694 0.716 RESID 71 (E): H 8.542 8.542 8.639 -0.097 RESID 72 (E): N 119.641 119.641 116.654 2.987 RESID 72 (E): HA 4.111 4.111 4.370 -0.259 RESID 72 (E): C 175.577 175.577 175.320 0.257 RESID 72 (E): CA 57.097 57.097 55.975 1.122 RESID 72 (E): CB 29.343 29.343 30.078 -0.735 RESID 72 (E): H 8.503 8.503 8.239 0.264 RESID 73 (D): N 117.882 117.882 119.180 -1.298 RESID 73 (D): HA 4.571 4.571 4.379 0.192 RESID 73 (D): C 176.077 176.077 175.568 0.509 RESID 73 (D): CA 54.494 54.494 54.942 -0.448 RESID 73 (D): CB 40.938 40.938 39.059 1.879 RESID 73 (D): H 8.228 8.228 8.428 -0.200 RESID 74 (I): N 120.809 120.809 112.499 8.310 RESID 74 (I): HA 4.209 4.209 4.337 -0.128 RESID 74 (I): C 175.939 175.939 176.224 -0.285 RESID 74 (I): CA 61.326 61.326 61.147 0.179 RESID 74 (I): CB 38.669 38.669 38.629 0.040 RESID 74 (I): H 8.089 8.089 8.037 0.052 RESID 75 (S): N 119.402 119.402 114.759 4.643 RESID 75 (S): HA 4.652 4.652 4.189 0.463 RESID 75 (S): C 174.313 174.313 173.811 0.502 RESID 75 (S): CA 58.778 58.778 58.556 0.222 RESID 75 (S): CB 63.860 63.860 62.383 1.477 RESID 75 (S): H 8.449 8.449 8.006 0.443 RESID 76 (S): N 118.644 118.644 115.732 2.912 RESID 76 (S): HA 4.588 4.588 4.688 -0.100 RESID 76 (S): C 173.094 173.094 173.236 -0.142 RESID 76 (S): CA 57.772 57.772 58.536 -0.764 RESID 76 (S): CB 64.461 64.461 64.135 0.326 RESID 76 (S): H 8.280 8.280 7.664 0.616 RESID 77 (L): N 123.896 123.896 115.415 8.481 RESID 77 (L): HA 4.998 4.998 4.993 0.005 RESID 77 (L): C 177.081 177.081 175.161 1.920 RESID 77 (L): CA 55.008 55.008 54.305 0.703 RESID 77 (L): CB 44.021 44.021 45.488 -1.467 RESID 77 (L): H 7.981 7.981 8.269 -0.288 RESID 78 (R): N 123.195 123.195 119.974 3.221 RESID 78 (R): HA 4.959 4.959 4.836 0.123 RESID 78 (R): C 174.994 174.994 174.152 0.842 RESID 78 (R): CA 54.664 54.664 55.420 -0.756 RESID 78 (R): CB 33.280 33.280 33.540 -0.260 RESID 78 (R): H 9.013 9.013 8.230 0.783 RESID 79 (L): N 128.388 128.388 127.891 0.497 RESID 79 (L): HA 3.778 3.778 3.774 0.004 RESID 79 (L): C 177.216 177.216 175.075 2.141 RESID 79 (L): CA 56.049 56.049 54.955 1.094 RESID 79 (L): CB 42.285 42.285 40.945 1.340 RESID 79 (L): H 8.807 8.807 8.800 0.007 RESID 80 (L): N 127.521 127.521 129.286 -1.765 RESID 80 (L): HA 4.563 4.563 4.482 0.081 RESID 80 (L): C 176.354 176.354 176.525 -0.171 RESID 80 (L): CA 54.161 54.161 54.449 -0.288 RESID 80 (L): CB 43.410 43.410 43.430 -0.020 RESID 80 (L): H 8.478 8.478 8.070 0.408 RESID 81 (T): N 121.108 121.108 115.992 5.116 RESID 81 (T): HA 4.391 4.391 4.669 -0.278 RESID 81 (T): C 173.678 173.678 174.061 -0.383 RESID 81 (T): CA 61.112 61.112 61.777 -0.665 RESID 81 (T): CB 68.941 68.941 68.877 0.064 RESID 81 (T): H 8.735 8.735 8.070 0.665 RESID 82 (L): N 125.276 125.276 123.221 2.055 RESID 82 (L): HA 4.771 4.771 4.965 -0.194 RESID 82 (L): C 177.192 177.192 176.500 0.692 RESID 82 (L): CA 53.414 53.414 52.392 1.022 RESID 82 (L): CB 44.525 44.525 43.487 1.038 RESID 82 (L): H 7.985 7.985 8.577 -0.592 RESID 83 (S): N 118.590 118.590 115.982 2.608 RESID 83 (S): HA 4.591 4.591 4.305 0.286 RESID 83 (S): C 174.317 174.317 175.234 -0.917 RESID 83 (S): CA 57.202 57.202 59.337 -2.135 RESID 83 (S): CB 65.345 65.345 63.674 1.671 RESID 83 (S): H 9.214 9.214 8.643 0.571 RESID 84 (D): N 121.149 121.149 120.320 0.829 RESID 84 (D): HA 4.343 4.343 4.534 -0.191 RESID 84 (D): C 178.027 178.027 178.236 -0.209 RESID 84 (D): CA 58.791 58.791 56.545 2.246 RESID 84 (D): CB 41.986 41.986 40.784 1.202 RESID 84 (D): H 9.014 9.014 8.819 0.195 RESID 85 (S): N 111.874 111.874 114.668 -2.794 RESID 85 (S): HA 4.110 4.110 4.269 -0.159 RESID 85 (S): C 177.696 177.696 175.673 2.023 RESID 85 (S): CA 61.560 61.560 61.291 0.269 RESID 85 (S): CB 62.355 62.355 63.163 -0.807 RESID 85 (S): H 8.467 8.467 8.331 0.136 RESID 86 (E): N 122.948 122.948 119.407 3.541 RESID 86 (E): HA 4.077 4.077 4.236 -0.159 RESID 86 (E): C 180.335 180.335 178.371 1.964 RESID 86 (E): CA 59.036 59.036 57.896 1.140 RESID 86 (E): CB 30.819 30.819 29.618 1.201 RESID 86 (E): H 7.660 7.660 8.306 -0.646 RESID 87 (L): N 122.341 122.341 122.326 0.015 RESID 87 (L): HA 3.883 3.883 3.929 -0.046 RESID 87 (L): C 178.818 178.818 178.183 0.635 RESID 87 (L): CA 58.074 58.074 57.655 0.419 RESID 87 (L): CB 42.371 42.371 41.833 0.538 RESID 87 (L): H 8.878 8.878 8.015 0.863 RESID 88 (R): N 115.874 115.874 118.216 -2.342 RESID 88 (R): HA 4.126 4.126 3.974 0.152 RESID 88 (R): C 176.552 176.552 177.895 -1.343 RESID 88 (R): CA 58.720 58.720 57.954 0.766 RESID 88 (R): CB 29.785 29.785 29.353 0.432 RESID 88 (R): H 7.956 7.956 8.367 -0.411 RESID 89 (S): N 112.295 112.295 113.381 -1.086 RESID 89 (S): HA 4.565 4.565 4.256 0.309 RESID 89 (S): C 174.817 174.817 175.449 -0.632 RESID 89 (S): CA 60.043 60.043 60.726 -0.683 RESID 89 (S): CB 63.858 63.858 63.198 0.660 RESID 89 (S): H 7.481 7.481 7.586 -0.105 RESID 90 (I): N 116.577 116.577 114.005 2.572 RESID 90 (I): HA 4.438 4.438 4.299 0.139 RESID 90 (I): C 174.636 174.636 175.344 -0.708 RESID 90 (I): CA 62.262 62.262 61.416 0.846 RESID 90 (I): CB 40.609 40.609 38.900 1.709 RESID 90 (I): H 7.372 7.372 7.375 -0.003 RESID 91 (L): N 119.723 119.723 119.143 0.580 RESID 91 (L): HA 4.641 4.641 4.391 0.250 RESID 91 (L): C 175.178 175.178 176.159 -0.981 RESID 91 (L): CA 52.813 52.813 54.036 -1.223 RESID 91 (L): CB 43.673 43.673 43.127 0.546 RESID 91 (L): H 7.900 7.900 7.631 0.269 RESID 92 (N): N 119.687 119.687 117.938 1.749 RESID 92 (N): HA 4.983 4.983 4.834 0.149 RESID 92 (N): C 174.978 174.978 174.436 0.542 RESID 92 (N): CA 51.371 51.371 52.278 -0.907 RESID 92 (N): CB 37.731 37.731 39.695 -1.964 RESID 92 (N): H 8.916 8.916 8.366 0.550 RESID 93 (L): N 121.052 121.052 124.528 -3.476 RESID 93 (L): HA 3.946 3.946 4.364 -0.418 RESID 93 (L): C 177.367 177.367 178.362 -0.995 RESID 93 (L): CA 57.051 57.051 55.771 1.280 RESID 93 (L): CB 42.772 42.772 41.954 0.818 RESID 93 (L): H 8.172 8.172 8.660 -0.488 RESID 94 (G): N 105.340 105.340 106.839 -1.499 RESID 94 (G): C 176.133 176.133 175.977 0.156 RESID 94 (G): CA 47.349 47.349 47.150 0.199 RESID 94 (G): H 8.281 8.281 8.100 0.181 RESID 95 (T): N 117.040 117.040 118.100 -1.060 RESID 95 (T): HA 4.242 4.242 4.425 -0.183 RESID 95 (T): C 175.349 175.349 174.778 0.571 RESID 95 (T): CA 61.859 61.859 62.251 -0.392 RESID 95 (T): CB 68.399 68.399 69.900 -1.500 RESID 95 (T): H 8.419 8.419 8.258 0.161 RESID 96 (F): N 122.590 122.590 120.942 1.648 RESID 96 (F): HA 4.722 4.722 4.416 0.306 RESID 96 (F): C 174.704 174.704 175.246 -0.542 RESID 96 (F): CA 58.599 58.599 59.543 -0.944 RESID 96 (F): CB 39.149 39.149 40.051 -0.902 RESID 96 (F): H 8.517 8.517 8.463 0.054 RESID 97 (S): N 114.201 114.201 113.050 1.151 RESID 97 (S): HA 4.859 4.859 4.849 0.010 RESID 97 (S): C 173.002 173.002 172.313 0.689 RESID 97 (S): CA 57.346 57.346 57.826 -0.480 RESID 97 (S): CB 65.739 65.739 66.242 -0.503 RESID 97 (S): H 9.129 9.129 8.447 0.682 RESID 98 (V): N 120.191 120.191 119.371 0.820 RESID 98 (V): HA 5.519 5.519 4.591 0.928 RESID 98 (V): C 175.574 175.574 174.438 1.136 RESID 98 (V): CA 59.390 59.390 60.320 -0.930 RESID 98 (V): CB 35.426 35.426 35.727 -0.301 RESID 98 (V): H 8.655 8.655 8.337 0.318 RESID 99 (T): N 120.623 120.623 120.410 0.213 RESID 99 (T): HA 4.729 4.729 4.716 0.013 RESID 99 (T): C 172.605 172.605 172.521 0.084 RESID 99 (T): CA 61.114 61.114 61.556 -0.442 RESID 99 (T): CB 71.850 71.850 70.356 1.494 RESID 99 (T): H 8.997 8.997 8.829 0.168 RESID 100 (L): N 127.613 127.613 129.773 -2.160 RESID 100 (L): HA 4.949 4.949 4.994 -0.045 RESID 100 (L): C 176.666 176.666 175.721 0.945 RESID 100 (L): CA 54.689 54.689 54.185 0.504 RESID 100 (L): CB 43.166 43.166 43.444 -0.278 RESID 100 (L): H 8.766 8.766 8.694 0.072 RESID 101 (S): N 119.771 119.771 121.851 -2.080 RESID 101 (S): HA 4.749 4.749 4.940 -0.191 RESID 101 (S): C 173.477 173.477 172.381 1.096 RESID 101 (S): CA 57.514 57.514 57.260 0.254 RESID 101 (S): CB 65.024 65.024 65.788 -0.764 RESID 101 (S): H 8.926 8.926 8.579 0.347 RESID 102 (T): N 117.853 117.853 118.322 -0.469 RESID 102 (T): HA 4.618 4.618 4.655 -0.037 RESID 102 (T): C 174.020 174.020 172.777 1.243 RESID 102 (T): CA 61.991 61.991 61.089 0.902 RESID 102 (T): CB 69.972 69.972 71.182 -1.210 RESID 102 (T): H 8.409 8.409 8.205 0.204 RESID 103 (D): N 125.295 125.295 122.507 2.788 RESID 103 (D): HA 4.708 4.708 5.003 -0.295 RESID 103 (D): C 176.908 176.908 177.578 -0.670 RESID 103 (D): CA 53.559 53.559 52.332 1.227 RESID 103 (D): CB 42.245 42.245 42.827 -0.582 RESID 103 (D): H 8.598 8.598 8.310 0.288 RESID 104 (M): N 122.470 122.470 121.214 1.256 RESID 104 (M): HA 4.270 4.270 4.168 0.102 RESID 104 (M): C 177.354 177.354 176.781 0.573 RESID 104 (M): CA 57.300 57.300 58.151 -0.851 RESID 104 (M): CB 32.108 32.108 32.706 -0.598 RESID 104 (M): H 8.719 8.719 8.444 0.275 RESID 105 (E): N 118.752 118.752 117.982 0.770 RESID 105 (E): HA 4.236 4.236 4.100 0.136 RESID 105 (E): C 177.172 177.172 176.761 0.411 RESID 105 (E): CA 57.729 57.729 57.624 0.105 RESID 105 (E): CB 29.776 29.776 29.815 -0.039 RESID 105 (E): H 8.306 8.306 8.180 0.126 RESID 106 (M): N 116.736 116.736 113.622 3.114 RESID 106 (M): HA 4.329 4.329 4.141 0.188 RESID 106 (M): C 176.319 176.319 174.542 1.777 RESID 106 (M): CA 55.514 55.514 56.346 -0.832 RESID 106 (M): CB 31.566 31.566 31.676 -0.110 RESID 106 (M): H 8.206 8.206 7.872 0.334 RESID 107 (K): N 117.661 117.661 116.100 1.561 RESID 107 (K): HA 4.086 4.086 4.224 -0.138 RESID 107 (K): C 176.049 176.049 176.577 -0.528 RESID 107 (K): CA 57.100 57.100 56.774 0.326 RESID 107 (K): CB 30.890 30.890 32.870 -1.980 RESID 107 (K): H 8.382 8.382 7.860 0.522 RESID 108 (S): N 113.019 113.019 115.088 -2.069 RESID 108 (S): HA 4.566 4.566 4.461 0.105 RESID 108 (S): C 172.969 172.969 172.429 0.540 RESID 108 (S): CA 56.997 56.997 57.438 -0.440 RESID 108 (S): CB 65.035 65.035 64.162 0.873 RESID 108 (S): H 7.892 7.892 7.807 0.085 RESID 109 (V): N 121.915 121.915 120.521 1.394 RESID 109 (V): HA 4.402 4.402 4.452 -0.050 RESID 109 (V): C 174.706 174.706 173.783 0.923 RESID 109 (V): CA 61.974 61.974 60.043 1.931 RESID 109 (V): CB 33.080 33.080 35.722 -2.642 RESID 109 (V): H 7.878 7.878 7.735 0.143 RESID 110 (Y): N 122.247 122.247 116.548 5.699 RESID 110 (Y): HA 4.336 4.336 4.557 -0.221 RESID 110 (Y): C 173.915 173.915 174.058 -0.143 RESID 110 (Y): CA 57.263 57.263 56.806 0.458 RESID 110 (Y): CB 43.222 43.222 41.326 1.896 RESID 110 (Y): H 8.317 8.317 8.176 0.141 RESID 111 (Y): N 117.096 117.096 117.631 -0.535 RESID 111 (Y): HA 4.869 4.869 4.622 0.247 RESID 111 (Y): C 175.418 175.418 174.648 0.770 RESID 111 (Y): CA 57.183 57.183 56.635 0.548 RESID 111 (Y): CB 38.681 38.681 38.033 0.648 RESID 111 (Y): H 8.690 8.690 8.669 0.021 RESID 112 (Y): N 120.208 120.208 122.513 -2.305 RESID 112 (Y): HA 4.939 4.939 4.940 -0.001 RESID 112 (Y): C 176.674 176.674 176.415 0.259 RESID 112 (Y): CA 57.567 57.567 58.493 -0.926 RESID 112 (Y): CB 39.924 39.924 38.112 1.812 RESID 112 (Y): H 9.374 9.374 8.923 0.451 RESID 113 (I): N 121.490 121.490 125.428 -3.938 RESID 113 (I): HA 4.821 4.821 4.111 0.710 RESID 113 (I): C 176.329 176.329 176.233 0.096 RESID 113 (I): CA 60.039 60.039 62.151 -2.112 RESID 113 (I): CB 36.965 36.965 38.419 -1.454 RESID 113 (I): H 8.076 8.076 8.202 -0.126 RESID 114 (N): N 129.212 129.212 126.009 3.203 RESID 114 (N): HA 4.701 4.701 4.631 0.070 RESID 114 (N): C 175.914 175.914 174.634 1.280 RESID 114 (N): CA 55.022 55.022 54.661 0.361 RESID 114 (N): CB 38.549 38.549 38.785 -0.236 RESID 114 (N): H 8.959 8.959 8.325 0.634 RESID 115 (N): N 121.613 121.613 121.353 0.260 RESID 115 (N): HA 4.869 4.869 5.132 -0.263 RESID 115 (N): C 178.040 178.040 175.624 2.416 RESID 115 (N): CA 52.780 52.780 52.983 -0.202 RESID 115 (N): CB 39.096 39.096 38.925 0.171 RESID 115 (N): H 8.464 8.464 8.415 0.049 RESID 116 (C): N 120.777 120.777 117.994 2.783 RESID 116 (C): HA 3.744 3.744 3.349 0.395 RESID 116 (C): C 174.635 174.635 174.049 0.586 RESID 116 (C): CA 60.087 60.087 60.289 -0.202 RESID 116 (C): CB 27.456 27.456 27.666 -0.210 RESID 116 (C): H 8.256 8.256 7.897 0.359 RESID 117 (D): N 119.926 119.926 120.411 -0.485 RESID 117 (D): HA 4.899 4.899 4.854 0.045 RESID 117 (D): C 176.225 176.225 175.523 0.702 RESID 117 (D): CA 53.410 53.410 53.387 0.023 RESID 117 (D): CB 40.174 40.174 40.653 -0.479 RESID 117 (D): H 8.420 8.420 7.934 0.486 RESID 118 (T): N 116.185 116.185 115.282 0.903 RESID 118 (T): HA 4.315 4.315 4.683 -0.368 RESID 118 (T): C 175.349 175.349 175.510 -0.161 RESID 118 (T): CA 66.029 66.029 64.605 1.424 RESID 118 (T): CB 69.654 69.654 69.879 -0.225 RESID 118 (T): H 7.712 7.712 8.534 -0.822 RESID 119 (D): N 120.938 120.938 121.200 -0.262 RESID 119 (D): HA 4.533 4.533 4.740 -0.207 RESID 119 (D): C 177.991 177.991 177.466 0.525 RESID 119 (D): CA 56.906 56.906 57.008 -0.102 RESID 119 (D): CB 40.937 40.937 40.173 0.764 RESID 119 (D): H 8.730 8.730 8.724 0.006 RESID 120 (A): N 122.818 122.818 119.725 3.093 RESID 120 (A): HA 4.178 4.178 4.280 -0.102 RESID 120 (A): C 178.787 178.787 178.277 0.510 RESID 120 (A): CA 53.891 53.891 53.240 0.651 RESID 120 (A): CB 18.471 18.471 18.770 -0.299 RESID 120 (A): H 8.033 8.033 8.283 -0.250 RESID 121 (N): N 116.085 116.085 116.875 -0.790 RESID 121 (N): HA 4.634 4.634 4.600 0.034 RESID 121 (N): C 176.235 176.235 176.828 -0.593 RESID 121 (N): CA 54.496 54.496 55.206 -0.710 RESID 121 (N): CB 38.889 38.889 39.319 -0.430 RESID 121 (N): H 8.128 8.128 7.963 0.165 RESID 122 (V): N 117.803 117.803 118.167 -0.364 RESID 122 (V): HA 3.962 3.962 4.243 -0.281 RESID 122 (V): C 176.973 176.973 176.483 0.490 RESID 122 (V): CA 63.916 63.916 62.975 0.941 RESID 122 (V): CB 32.895 32.895 33.257 -0.362 RESID 122 (V): H 8.262 8.262 8.267 -0.005 RESID 123 (G): N 110.472 110.472 109.505 0.967 RESID 123 (G): C 174.107 174.107 175.150 -1.043 RESID 123 (G): CA 45.401 45.401 46.638 -1.237 RESID 123 (G): H 8.172 8.172 8.006 0.166 RESID 124 (S): N 113.065 113.065 115.041 -1.976 RESID 124 (S): HA 4.529 4.529 4.480 0.049 RESID 124 (S): C 174.664 174.664 174.558 0.106 RESID 124 (S): CA 58.981 58.981 59.981 -1.000 RESID 124 (S): CB 64.492 64.492 63.990 0.502 RESID 124 (S): H 8.139 8.139 8.418 -0.279 RESID 125 (D): N 121.312 121.312 117.866 3.446 RESID 125 (D): HA 4.707 4.707 4.864 -0.157 RESID 125 (D): C 177.029 177.029 175.372 1.657 RESID 125 (D): CA 54.232 54.232 53.446 0.786 RESID 125 (D): CB 40.878 40.878 43.127 -2.249 RESID 125 (D): H 8.146 8.146 8.006 0.140 RESID 126 (V): N 123.444 123.444 122.070 1.374 RESID 126 (V): HA 3.826 3.826 3.762 0.064 RESID 126 (V): C 177.304 177.304 177.213 0.091 RESID 126 (V): CA 65.899 65.899 64.565 1.334 RESID 126 (V): CB 32.222 32.222 32.133 0.089 RESID 126 (V): H 8.474 8.474 8.435 0.039 RESID 127 (E): N 120.874 120.874 120.261 0.613 RESID 127 (E): HA 3.933 3.933 4.139 -0.206 RESID 127 (E): CA 58.660 58.660 58.857 -0.197 RESID 127 (E): CB 29.080 29.080 29.599 -0.519 RESID 127 (E): H 8.504 8.504 8.377 0.127 RESID 128 (H): HA 4.749 4.749 5.210 -0.461 RESID 128 (H): C 174.898 174.898 174.873 0.025 RESID 128 (H): CA 56.448 56.448 53.339 3.109 RESID 128 (H): CB 29.045 29.045 28.532 0.513 RESID 129 (Y): N 122.615 122.615 123.070 -0.455 RESID 129 (Y): HA 4.000 4.000 4.280 -0.280 RESID 129 (Y): C 178.544 178.544 176.379 2.165 RESID 129 (Y): CA 62.108 62.108 62.465 -0.357 RESID 129 (Y): CB 39.542 39.542 38.638 0.904 RESID 129 (Y): H 8.118 8.118 7.892 0.226 RESID 130 (L): N 116.037 116.037 118.079 -2.042 RESID 130 (L): HA 4.349 4.349 4.238 0.111 RESID 130 (L): C 179.368 179.368 179.134 0.234 RESID 130 (L): CA 58.816 58.816 57.835 0.981 RESID 130 (L): CB 41.369 41.369 41.006 0.363 RESID 130 (L): H 9.092 9.092 8.486 0.606 RESID 131 (T): N 113.629 113.629 109.459 4.170 RESID 131 (T): HA 4.007 4.007 4.204 -0.197 RESID 131 (T): C 177.255 177.255 176.238 1.017 RESID 131 (T): CA 66.505 66.505 64.839 1.666 RESID 131 (T): CB 68.052 68.052 68.408 -0.356 RESID 131 (T): H 8.129 8.129 8.098 0.031 RESID 132 (R): N 124.720 124.720 121.828 2.892 RESID 132 (R): HA 4.116 4.116 4.178 -0.062 RESID 132 (R): C 178.921 178.921 176.860 2.061 RESID 132 (R): CA 60.037 60.037 58.471 1.566 RESID 132 (R): CB 30.274 30.274 30.401 -0.126 RESID 132 (R): H 8.187 8.187 8.181 0.006 RESID 133 (W): N 120.307 120.307 118.988 1.319 RESID 133 (W): HA 4.227 4.227 4.430 -0.203 RESID 133 (W): C 177.823 177.823 177.018 0.805 RESID 133 (W): CA 62.470 62.470 59.415 3.055 RESID 133 (W): CB 28.755 28.755 30.061 -1.306 RESID 133 (W): H 9.167 9.167 8.059 1.108 RESID 134 (I): N 117.595 117.595 120.538 -2.943 RESID 134 (I): HA 3.583 3.583 3.193 0.390 RESID 134 (I): C 176.333 176.333 177.161 -0.828 RESID 134 (I): CA 60.708 60.708 63.992 -3.284 RESID 134 (I): CB 37.133 37.133 38.040 -0.907 RESID 134 (I): H 9.000 9.000 7.780 1.220 RESID 135 (S): N 116.548 116.548 113.438 3.110 RESID 135 (S): HA 3.931 3.931 3.867 0.064 RESID 135 (S): C 174.339 174.339 175.353 -1.014 RESID 135 (S): CA 62.535 62.535 59.772 2.763 RESID 135 (S): CB 62.820 62.820 62.694 0.126 RESID 135 (S): H 7.592 7.592 7.615 -0.023 RESID 136 (L): N 119.693 119.693 121.639 -1.946 RESID 136 (L): HA 4.197 4.197 4.082 0.115 RESID 136 (L): C 178.376 178.376 177.754 0.622 RESID 136 (L): CA 57.116 57.116 57.284 -0.168 RESID 136 (L): CB 42.988 42.988 42.476 0.512 RESID 136 (L): H 7.247 7.247 7.588 -0.341 RESID 137 (Y): N 116.295 116.295 116.293 0.002 RESID 137 (Y): HA 3.644 3.644 3.850 -0.206 RESID 137 (Y): C 178.142 178.142 178.230 -0.088 RESID 137 (Y): CA 61.396 61.396 60.721 0.675 RESID 137 (Y): CB 37.907 37.907 38.009 -0.102 RESID 137 (Y): H 8.057 8.057 7.984 0.073 RESID 138 (I): N 117.755 117.755 120.797 -3.042 RESID 138 (I): HA 3.818 3.818 3.212 0.606 RESID 138 (I): C 176.943 176.943 177.224 -0.281 RESID 138 (I): CA 61.684 61.684 62.797 -1.113 RESID 138 (I): CB 36.768 36.768 36.888 -0.120 RESID 138 (I): H 8.371 8.371 8.549 -0.178 RESID 139 (R): N 118.103 118.103 118.789 -0.686 RESID 139 (R): HA 4.075 4.075 4.094 -0.019 RESID 139 (R): C 176.776 176.776 178.216 -1.440 RESID 139 (R): CA 57.529 57.529 58.827 -1.298 RESID 139 (R): CB 29.841 29.841 29.735 0.106 RESID 139 (R): H 6.762 6.762 7.759 -0.997 RESID 140 (I): N 117.603 117.603 117.951 -0.348 RESID 140 (I): HA 3.771 3.771 3.763 0.008 RESID 140 (I): C 176.448 176.448 176.812 -0.364 RESID 140 (I): CA 63.370 63.370 64.008 -0.638 RESID 140 (I): CB 38.819 38.819 37.709 1.111 RESID 140 (I): H 7.056 7.056 8.195 -1.139 RESID 141 (F): N 114.969 114.969 117.335 -2.366 RESID 141 (F): HA 4.394 4.394 4.599 -0.205 RESID 141 (F): C 175.503 175.503 174.834 0.669 RESID 141 (F): CA 58.126 58.126 57.968 0.158 RESID 141 (F): CB 40.438 40.438 41.326 -0.888 RESID 141 (F): H 7.287 7.287 8.047 -0.760 RESID 142 (D): N 116.492 116.492 117.592 -1.100 RESID 142 (D): HA 4.745 4.745 4.887 -0.142 RESID 142 (D): C 175.131 175.131 175.680 -0.549 RESID 142 (D): CA 54.013 54.013 53.817 0.196 RESID 142 (D): CB 42.996 42.996 42.410 0.586 RESID 142 (D): H 7.697 7.697 8.032 -0.335 RESID 143 (L): N 126.435 126.435 122.545 3.890 RESID 143 (L): HA 4.186 4.186 4.266 -0.080 RESID 143 (L): C 177.297 177.297 176.825 0.472 RESID 143 (L): CA 56.940 56.940 56.296 0.644 RESID 143 (L): CB 42.609 42.609 41.781 0.829 RESID 143 (L): H 8.790 8.790 8.664 0.126 RESID 144 (N): N 114.711 114.711 115.936 -1.225 RESID 144 (N): HA 4.823 4.823 4.690 0.133 RESID 144 (N): C 174.879 174.879 174.505 0.374 RESID 144 (N): CA 53.151 53.151 53.490 -0.339 RESID 144 (N): CB 39.695 39.695 39.432 0.263 RESID 144 (N): H 8.569 8.569 7.949 0.620 RESID 145 (F): N 121.472 121.472 121.710 -0.238 RESID 145 (F): HA 4.509 4.509 4.487 0.022 RESID 145 (F): C 173.397 173.397 173.536 -0.139 RESID 145 (F): CA 57.895 57.895 56.739 1.156 RESID 145 (F): CB 38.987 38.987 37.988 0.999 RESID 145 (F): H 7.214 7.214 7.930 -0.716 RESID 146 (V): N 128.813 128.813 125.173 3.640 RESID 146 (V): HA 4.072 4.072 4.408 -0.336 RESID 146 (V): CA 58.698 58.698 58.417 0.281 RESID 146 (V): CB 33.469 33.469 32.065 1.404 RESID 146 (V): H 7.666 7.666 8.019 -0.353 N HA C CA CB H RESID 2 (L): -1.654 -0.012 -0.182 -0.360 1.898 0.948 RESID 3 (T): 1.657 -0.329 -1.676 0.190 0.892 -0.511 RESID 4 (L): 2.029 -0.483 ----- 0.868 -0.022 0.192 RESID 5 (P): ----- -0.028 1.719 1.278 -0.059 ----- RESID 6 (E): 0.424 -0.195 1.229 0.821 0.086 -0.631 RESID 7 (Y): 3.469 -0.576 -0.214 2.166 -1.561 0.656 RESID 8 (N): -0.567 0.252 1.554 -0.256 0.188 0.496 RESID 9 (E): -0.051 -0.015 0.778 0.013 0.165 -0.247 RESID 10 (Q): 0.217 -0.113 1.214 2.091 0.912 0.130 RESID 11 (I): 1.988 0.079 ----- -2.406 -1.309 0.366 RESID 12 (P): ----- -0.256 2.510 1.879 0.275 ----- RESID 13 (N): -1.282 -0.143 0.970 0.919 -0.615 -0.190 RESID 14 (V): -0.061 -0.142 -0.251 0.648 -0.301 -0.025 RESID 15 (R): 1.433 -0.382 0.681 1.261 0.692 1.005 RESID 16 (S): -2.507 -0.146 0.312 1.161 -0.528 0.174 RESID 17 (L): 1.376 -0.108 0.385 0.989 1.390 -0.033 RESID 18 (L): -4.561 -0.148 -0.511 -0.510 1.195 -0.137 RESID 19 (T): 0.660 -0.077 -0.133 0.982 1.298 -0.030 RESID 20 (K): -1.349 0.216 -0.119 -0.272 -0.008 -0.609 RESID 21 (W): 1.780 0.642 1.031 -1.730 0.067 -0.032 RESID 22 (A): 2.436 -0.121 0.247 1.426 -0.112 1.137 RESID 23 (K): -5.550 0.038 -0.368 -0.156 1.357 -2.080 RESID 24 (V): 0.353 -0.535 -0.384 1.568 0.399 0.289 RESID 25 (E): 0.523 0.082 0.039 -0.112 0.831 0.219 RESID 26 (R): -2.549 0.010 -0.334 1.090 1.599 0.103 RESID 27 (I): -1.991 0.349 -1.034 0.776 2.334 0.131 RESID 28 (Q): -0.913 0.113 0.217 -0.112 -0.341 0.652 RESID 29 (D): 2.488 -0.242 0.698 2.924 -1.289 0.287 RESID 30 (V): 0.158 0.092 -0.757 0.413 0.975 -0.087 RESID 31 (Q): 1.206 -0.344 1.622 1.187 -0.023 -0.065 RESID 32 (D): 5.513 0.244 1.983 1.849 0.204 1.168 RESID 33 (G): -0.654 ----- -0.753 1.696 ----- 0.398 RESID 34 (L): -1.146 0.527 0.527 -2.111 2.467 0.515 RESID 35 (Q): -0.710 -0.150 0.376 0.460 0.564 0.270 RESID 36 (L): 0.129 0.248 -1.600 1.427 0.661 1.266 RESID 37 (D): 1.696 0.518 0.600 0.177 -0.375 0.261 RESID 38 (V): 0.275 0.076 -1.165 -0.903 2.084 1.532 RESID 39 (R): 3.701 -0.110 -2.081 -0.004 0.053 0.550 RESID 40 (L): 7.442 0.073 -0.073 0.594 1.359 -0.248 RESID 41 (K): -2.703 0.203 ----- -1.053 0.980 0.785 RESID 42 (T): ----- -0.279 0.482 1.285 -0.394 ----- RESID 43 (D): -3.523 -0.023 2.111 -0.632 0.864 -0.378 RESID 44 (T): -1.655 0.266 -1.299 1.169 0.414 -0.743 RESID 45 (L): 1.529 -0.157 -0.388 0.162 0.426 0.784 RESID 46 (L): -0.846 0.212 -1.858 0.117 2.663 0.500 RESID 47 (E): 2.872 0.698 -0.833 -1.669 2.159 0.790 RESID 48 (L): 2.449 0.451 -1.057 0.659 2.355 1.298 RESID 49 (H): 1.082 -0.181 -0.399 2.229 1.513 0.368 RESID 50 (I): -1.779 0.600 0.560 0.320 0.521 0.417 RESID 51 (Y): 1.095 0.139 -1.705 -0.617 0.195 1.024 RESID 52 (Y): -2.546 -0.748 0.163 0.819 -1.288 -0.777 RESID 53 (D): 5.475 0.004 0.615 1.188 -0.541 -0.158 RESID 54 (H): 2.407 -0.531 0.591 2.158 1.758 -0.131 RESID 55 (V): 2.409 -0.300 1.235 1.814 -0.716 0.869 RESID 56 (Y): -0.306 -0.382 -1.200 1.431 0.454 0.074 RESID 57 (H): 0.739 -0.556 -0.283 -0.880 -1.858 -0.036 RESID 58 (V): -4.848 -0.102 ----- -1.912 0.144 -0.572 RESID 59 (P): ----- 0.287 -0.975 -0.222 -1.817 ----- RESID 60 (S): 3.069 0.174 ----- 1.552 2.077 0.672 RESID 61 (I): ----- 0.859 2.252 -1.066 -0.632 ----- RESID 62 (K): -2.020 0.693 0.383 -0.524 -0.336 -0.155 RESID 63 (F): -4.197 1.009 -0.087 0.434 0.302 1.903 RESID 64 (R): -2.862 -0.023 -1.720 0.951 3.167 1.069 RESID 65 (L): -2.315 1.226 -3.024 -2.595 4.047 0.217 RESID 66 (W): -0.733 0.251 0.237 -1.492 -0.595 0.847 RESID 67 (S): -0.210 0.150 0.078 0.694 1.742 0.435 RESID 68 (L): -4.422 0.269 -0.383 -1.462 0.805 -0.522 RESID 69 (D): -1.142 -0.117 0.619 0.416 -0.934 0.298 RESID 70 (T): -0.825 0.015 -0.147 -0.314 1.028 -0.116 RESID 71 (E): 1.501 0.109 -0.489 -1.875 0.716 -0.097 RESID 72 (E): 2.987 -0.259 0.257 1.122 -0.735 0.264 RESID 73 (D): -1.298 0.192 0.509 -0.448 1.879 -0.200 RESID 74 (I): 8.310 -0.128 -0.285 0.179 0.040 0.052 RESID 75 (S): 4.643 0.463 0.502 0.222 1.477 0.443 RESID 76 (S): 2.912 -0.100 -0.142 -0.764 0.326 0.616 RESID 77 (L): 8.481 0.005 1.920 0.703 -1.467 -0.288 RESID 78 (R): 3.221 0.123 0.842 -0.756 -0.260 0.783 RESID 79 (L): 0.497 0.004 2.141 1.094 1.340 0.007 RESID 80 (L): -1.765 0.081 -0.171 -0.288 -0.020 0.408 RESID 81 (T): 5.116 -0.278 -0.383 -0.665 0.064 0.665 RESID 82 (L): 2.055 -0.194 0.692 1.022 1.038 -0.592 RESID 83 (S): 2.608 0.286 -0.917 -2.135 1.671 0.571 RESID 84 (D): 0.829 -0.191 -0.209 2.246 1.202 0.195 RESID 85 (S): -2.794 -0.159 2.023 0.269 -0.807 0.136 RESID 86 (E): 3.541 -0.159 1.964 1.140 1.201 -0.646 RESID 87 (L): 0.015 -0.046 0.635 0.419 0.538 0.863 RESID 88 (R): -2.342 0.152 -1.343 0.766 0.432 -0.411 RESID 89 (S): -1.086 0.309 -0.632 -0.683 0.660 -0.105 RESID 90 (I): 2.572 0.139 -0.708 0.846 1.709 -0.003 RESID 91 (L): 0.580 0.250 -0.981 -1.223 0.546 0.269 RESID 92 (N): 1.749 0.149 0.542 -0.907 -1.964 0.550 RESID 93 (L): -3.476 -0.418 -0.995 1.280 0.818 -0.488 RESID 94 (G): -1.499 ----- 0.156 0.199 ----- 0.181 RESID 95 (T): -1.060 -0.183 0.571 -0.392 -1.500 0.161 RESID 96 (F): 1.648 0.306 -0.542 -0.944 -0.902 0.054 RESID 97 (S): 1.151 0.010 0.689 -0.480 -0.503 0.682 RESID 98 (V): 0.820 0.928 1.136 -0.930 -0.301 0.318 RESID 99 (T): 0.213 0.013 0.084 -0.442 1.494 0.168 RESID 100 (L): -2.160 -0.045 0.945 0.504 -0.278 0.072 RESID 101 (S): -2.080 -0.191 1.096 0.254 -0.764 0.347 RESID 102 (T): -0.469 -0.037 1.243 0.902 -1.210 0.204 RESID 103 (D): 2.788 -0.295 -0.670 1.227 -0.582 0.288 RESID 104 (M): 1.256 0.102 0.573 -0.851 -0.598 0.275 RESID 105 (E): 0.770 0.136 0.411 0.105 -0.039 0.126 RESID 106 (M): 3.114 0.188 1.777 -0.832 -0.110 0.334 RESID 107 (K): 1.561 -0.138 -0.528 0.326 -1.980 0.522 RESID 108 (S): -2.069 0.105 0.540 -0.440 0.873 0.085 RESID 109 (V): 1.394 -0.050 0.923 1.931 -2.642 0.143 RESID 110 (Y): 5.699 -0.221 -0.143 0.458 1.896 0.141 RESID 111 (Y): -0.535 0.247 0.770 0.548 0.648 0.021 RESID 112 (Y): -2.305 -0.001 0.259 -0.926 1.812 0.451 RESID 113 (I): -3.938 0.710 0.096 -2.112 -1.454 -0.126 RESID 114 (N): 3.203 0.070 1.280 0.361 -0.236 0.634 RESID 115 (N): 0.260 -0.263 2.416 -0.202 0.171 0.049 RESID 116 (C): 2.783 0.395 0.586 -0.202 -0.210 0.359 RESID 117 (D): -0.485 0.045 0.702 0.023 -0.479 0.486 RESID 118 (T): 0.903 -0.368 -0.161 1.424 -0.225 -0.822 RESID 119 (D): -0.262 -0.207 0.525 -0.102 0.764 0.006 RESID 120 (A): 3.093 -0.102 0.510 0.651 -0.299 -0.250 RESID 121 (N): -0.790 0.034 -0.593 -0.710 -0.430 0.165 RESID 122 (V): -0.364 -0.281 0.490 0.941 -0.362 -0.005 RESID 123 (G): 0.967 ----- -1.043 -1.237 ----- 0.166 RESID 124 (S): -1.976 0.049 0.106 -1.000 0.502 -0.279 RESID 125 (D): 3.446 -0.157 1.657 0.786 -2.249 0.140 RESID 126 (V): 1.374 0.064 0.091 1.334 0.089 0.039 RESID 127 (E): 0.613 -0.206 ----- -0.197 -0.519 0.127 RESID 128 (H): ----- -0.461 0.025 3.109 0.513 ----- RESID 129 (Y): -0.455 -0.280 2.165 -0.357 0.904 0.226 RESID 130 (L): -2.042 0.111 0.234 0.981 0.363 0.606 RESID 131 (T): 4.170 -0.197 1.017 1.666 -0.356 0.031 RESID 132 (R): 2.892 -0.062 2.061 1.566 -0.126 0.006 RESID 133 (W): 1.319 -0.203 0.805 3.055 -1.306 1.108 RESID 134 (I): -2.943 0.390 -0.828 -3.284 -0.907 1.220 RESID 135 (S): 3.110 0.064 -1.014 2.763 0.126 -0.023 RESID 136 (L): -1.946 0.115 0.622 -0.168 0.512 -0.341 RESID 137 (Y): 0.002 -0.206 -0.088 0.675 -0.102 0.073 RESID 138 (I): -3.042 0.606 -0.281 -1.113 -0.120 -0.178 RESID 139 (R): -0.686 -0.019 -1.440 -1.298 0.106 -0.997 RESID 140 (I): -0.348 0.008 -0.364 -0.638 1.111 -1.139 RESID 141 (F): -2.366 -0.205 0.669 0.158 -0.888 -0.760 RESID 142 (D): -1.100 -0.142 -0.549 0.196 0.586 -0.335 RESID 143 (L): 3.890 -0.080 0.472 0.644 0.829 0.126 RESID 144 (N): -1.225 0.133 0.374 -0.339 0.263 0.620 RESID 145 (F): -0.238 0.022 -0.139 1.156 0.999 -0.716 RESID 146 (V): 3.640 -0.336 ----- 0.281 1.404 -0.353 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 140 Average Difference: -0.435 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 149 Average Difference: -0.029 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 139 Average Difference: -0.187 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 146 Average Difference: -0.248 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 143 Average Difference: -0.289 +/- 1.116 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 140 Average Difference: -0.173 +/- 0.549 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 121.058 0.403 RESID 1 (M): HA 4.581 4.581 4.635 -0.054 RESID 1 (M): C 175.184 175.184 175.589 -0.405 RESID 1 (M): CA 55.447 55.447 54.718 0.729 RESID 1 (M): CB 34.107 34.107 35.017 -0.910 RESID 1 (M): H 8.431 8.431 7.790 0.641 RESID 2 (L): N 123.575 123.575 120.622 2.953 RESID 2 (L): HA 4.470 4.470 4.335 0.135 RESID 2 (L): C 176.479 176.479 176.568 -0.089 RESID 2 (L): CA 54.544 54.544 55.390 -0.846 RESID 2 (L): CB 43.200 43.200 42.878 0.322 RESID 2 (L): H 8.678 8.678 7.600 1.078 RESID 3 (T): N 119.326 119.326 112.140 7.186 RESID 3 (T): HA 4.398 4.398 4.381 0.017 RESID 3 (T): C 173.920 173.920 175.947 -2.027 RESID 3 (T): CA 61.025 61.025 61.840 -0.815 RESID 3 (T): CB 71.090 71.090 70.113 0.977 RESID 3 (T): H 8.541 8.541 8.349 0.192 RESID 4 (L): N 122.107 122.107 120.584 1.523 RESID 4 (L): HA 3.288 3.288 3.201 0.087 RESID 4 (L): CA 59.092 59.092 58.495 0.597 RESID 4 (L): CB 38.806 38.806 38.568 0.238 RESID 4 (L): H 8.777 8.777 8.596 0.181 RESID 5 (P): HA 4.346 4.346 4.358 -0.012 RESID 5 (P): C 179.812 179.812 177.768 2.044 RESID 5 (P): CA 66.260 66.260 64.944 1.316 RESID 5 (P): CB 31.059 31.059 31.173 -0.114 RESID 6 (E): N 117.744 117.744 117.187 0.557 RESID 6 (E): HA 4.026 4.026 4.232 -0.206 RESID 6 (E): C 178.359 178.359 177.140 1.219 RESID 6 (E): CA 59.103 59.103 57.714 1.389 RESID 6 (E): CB 30.270 30.270 30.077 0.193 RESID 6 (E): H 7.088 7.088 7.791 -0.703 RESID 7 (Y): N 120.825 120.825 118.332 2.493 RESID 7 (Y): HA 3.895 3.895 4.391 -0.496 RESID 7 (Y): C 176.641 176.641 177.258 -0.617 RESID 7 (Y): CA 61.519 61.519 60.405 1.114 RESID 7 (Y): CB 37.727 37.727 38.859 -1.132 RESID 7 (Y): H 8.310 8.310 7.742 0.568 RESID 8 (N): N 118.086 118.086 117.843 0.243 RESID 8 (N): HA 4.318 4.318 3.930 0.388 RESID 8 (N): C 179.060 179.060 177.471 1.589 RESID 8 (N): CA 55.774 55.774 54.776 0.998 RESID 8 (N): CB 38.309 38.309 37.489 0.820 RESID 8 (N): H 8.791 8.791 8.041 0.750 RESID 9 (E): N 120.057 120.057 119.609 0.448 RESID 9 (E): HA 4.113 4.113 4.157 -0.044 RESID 9 (E): C 177.853 177.853 176.980 0.873 RESID 9 (E): CA 58.506 58.506 58.573 -0.067 RESID 9 (E): CB 29.641 29.641 29.243 0.398 RESID 9 (E): H 8.013 8.013 7.832 0.181 RESID 10 (Q): N 116.468 116.468 116.763 -0.295 RESID 10 (Q): HA 4.450 4.450 4.620 -0.170 RESID 10 (Q): C 177.470 177.470 176.238 1.232 RESID 10 (Q): CA 56.997 56.997 54.906 2.091 RESID 10 (Q): CB 30.725 30.725 29.179 1.546 RESID 10 (Q): H 7.488 7.488 7.452 0.036 RESID 11 (I): N 124.393 124.393 122.733 1.660 RESID 11 (I): HA 3.828 3.828 3.859 -0.031 RESID 11 (I): CA 63.506 63.506 65.739 -2.233 RESID 11 (I): CB 34.258 34.258 35.745 -1.487 RESID 11 (I): H 7.605 7.605 7.287 0.318 RESID 12 (P): HA 4.237 4.237 4.532 -0.295 RESID 12 (P): C 179.113 179.113 177.304 1.809 RESID 12 (P): CA 66.427 66.427 64.553 1.874 RESID 12 (P): CB 31.077 31.077 30.729 0.348 RESID 13 (N): N 115.499 115.499 118.098 -2.599 RESID 13 (N): HA 4.592 4.592 4.698 -0.106 RESID 13 (N): C 178.208 178.208 177.164 1.044 RESID 13 (N): CA 55.791 55.791 55.036 0.755 RESID 13 (N): CB 38.044 38.044 38.379 -0.335 RESID 13 (N): H 7.793 7.793 7.792 0.001 RESID 14 (V): N 121.205 121.205 121.423 -0.218 RESID 14 (V): HA 3.700 3.700 3.741 -0.041 RESID 14 (V): C 176.999 176.999 177.742 -0.743 RESID 14 (V): CA 66.544 66.544 66.998 -0.454 RESID 14 (V): CB 31.425 31.425 31.657 -0.232 RESID 14 (V): H 7.704 7.704 7.776 -0.072 RESID 15 (R): N 121.067 121.067 118.705 2.362 RESID 15 (R): HA 3.714 3.714 4.077 -0.363 RESID 15 (R): C 178.150 178.150 178.176 -0.026 RESID 15 (R): CA 60.520 60.520 59.620 0.900 RESID 15 (R): CB 30.215 30.215 29.475 0.740 RESID 15 (R): H 8.855 8.855 7.831 1.024 RESID 16 (S): N 112.741 112.741 114.948 -2.207 RESID 16 (S): HA 4.245 4.245 4.225 0.020 RESID 16 (S): C 177.177 177.177 176.180 0.997 RESID 16 (S): CA 61.756 61.756 61.440 0.316 RESID 16 (S): CB 62.785 62.785 63.049 -0.264 RESID 16 (S): H 7.987 7.987 7.705 0.282 RESID 17 (L): N 122.703 122.703 118.190 4.513 RESID 17 (L): HA 4.257 4.257 4.479 -0.222 RESID 17 (L): C 179.350 179.350 179.098 0.252 RESID 17 (L): CA 58.484 58.484 56.898 1.586 RESID 17 (L): CB 42.475 42.475 41.029 1.446 RESID 17 (L): H 7.728 7.728 7.455 0.274 RESID 18 (L): N 116.536 116.536 122.402 -5.866 RESID 18 (L): HA 4.231 4.231 4.212 0.019 RESID 18 (L): C 178.556 178.556 178.813 -0.257 RESID 18 (L): CA 57.275 57.275 57.445 -0.170 RESID 18 (L): CB 41.716 41.716 41.062 0.654 RESID 18 (L): H 8.367 8.367 8.806 -0.439 RESID 19 (T): N 111.172 111.172 111.481 -0.309 RESID 19 (T): HA 4.072 4.072 4.081 -0.009 RESID 19 (T): C 175.433 175.433 176.001 -0.568 RESID 19 (T): CA 65.421 65.421 65.341 0.080 RESID 19 (T): CB 69.541 69.541 68.606 0.935 RESID 19 (T): H 7.926 7.926 7.889 0.037 RESID 20 (K): N 117.696 117.696 119.643 -1.947 RESID 20 (K): HA 4.351 4.351 4.320 0.031 RESID 20 (K): C 176.229 176.229 177.722 -1.493 RESID 20 (K): CA 56.514 56.514 57.303 -0.790 RESID 20 (K): CB 32.349 32.349 32.706 -0.357 RESID 20 (K): H 7.350 7.350 8.215 -0.865 RESID 21 (W): N 123.258 123.258 122.736 0.522 RESID 21 (W): HA 4.768 4.768 4.420 0.348 RESID 21 (W): C 177.333 177.333 176.808 0.525 RESID 21 (W): CA 54.466 54.466 57.197 -2.731 RESID 21 (W): CB 28.882 28.882 29.001 -0.119 RESID 21 (W): H 7.710 7.710 7.907 -0.197 RESID 22 (A): N 133.336 133.336 128.293 5.043 RESID 22 (A): HA 4.146 4.146 4.305 -0.159 RESID 22 (A): C 177.467 177.467 177.547 -0.080 RESID 22 (A): CA 54.855 54.855 52.681 2.174 RESID 22 (A): CB 18.964 18.964 19.429 -0.465 RESID 22 (A): H 9.658 9.658 8.869 0.789 RESID 23 (K): N 111.352 111.352 117.083 -5.731 RESID 23 (K): HA 4.000 4.000 4.055 -0.055 RESID 23 (K): C 175.467 175.467 175.835 -0.368 RESID 23 (K): CA 56.522 56.522 57.719 -1.197 RESID 23 (K): CB 33.306 33.306 32.173 1.133 RESID 23 (K): H 5.756 5.756 7.798 -2.042 RESID 24 (V): N 119.937 119.937 118.197 1.740 RESID 24 (V): HA 3.378 3.378 3.631 -0.253 RESID 24 (V): C 175.634 175.634 175.628 0.006 RESID 24 (V): CA 64.463 64.463 63.539 0.924 RESID 24 (V): CB 32.021 32.021 30.053 1.968 RESID 24 (V): H 7.179 7.179 7.236 -0.057 RESID 25 (E): N 127.218 127.218 128.830 -1.612 RESID 25 (E): HA 4.408 4.408 4.242 0.166 RESID 25 (E): C 176.448 176.448 176.299 0.149 RESID 25 (E): CA 56.976 56.976 57.277 -0.301 RESID 25 (E): CB 31.406 31.406 31.268 0.138 RESID 25 (E): H 9.017 9.017 8.716 0.301 RESID 26 (R): N 117.397 117.397 119.265 -1.868 RESID 26 (R): HA 4.527 4.527 4.573 -0.046 RESID 26 (R): C 173.508 173.508 174.291 -0.783 RESID 26 (R): CA 56.216 56.216 54.634 1.582 RESID 26 (R): CB 33.963 33.963 32.733 1.230 RESID 26 (R): H 7.521 7.521 7.500 0.021 RESID 27 (I): N 123.297 123.297 122.590 0.707 RESID 27 (I): HA 4.681 4.681 4.345 0.336 RESID 27 (I): C 173.872 173.872 174.716 -0.844 RESID 27 (I): CA 61.090 61.090 60.235 0.855 RESID 27 (I): CB 40.685 40.685 40.232 0.453 RESID 27 (I): H 8.662 8.662 8.431 0.231 RESID 28 (Q): N 125.810 125.810 127.100 -1.290 RESID 28 (Q): HA 4.752 4.752 4.640 0.112 RESID 28 (Q): C 174.329 174.329 173.681 0.648 RESID 28 (Q): CA 54.069 54.069 54.685 -0.616 RESID 28 (Q): CB 32.942 32.942 33.015 -0.073 RESID 28 (Q): H 9.282 9.282 8.691 0.591 RESID 29 (D): N 125.001 125.001 123.719 1.282 RESID 29 (D): HA 4.886 4.886 4.822 0.064 RESID 29 (D): C 175.522 175.522 174.937 0.585 RESID 29 (D): CA 55.456 55.456 52.889 2.567 RESID 29 (D): CB 41.323 41.323 43.214 -1.891 RESID 29 (D): H 8.666 8.666 8.504 0.162 RESID 30 (V): N 116.978 116.978 113.815 3.163 RESID 30 (V): HA 4.644 4.644 4.597 0.047 RESID 30 (V): C 175.448 175.448 174.900 0.548 RESID 30 (V): CA 59.178 59.178 59.302 -0.124 RESID 30 (V): CB 35.124 35.124 35.169 -0.045 RESID 30 (V): H 7.784 7.784 7.869 -0.085 RESID 31 (Q): N 121.763 121.763 120.713 1.050 RESID 31 (Q): HA 4.033 4.033 4.207 -0.174 RESID 31 (Q): C 176.620 176.620 175.209 1.411 RESID 31 (Q): CA 58.183 58.183 56.751 1.432 RESID 31 (Q): CB 28.042 28.042 27.929 0.113 RESID 31 (Q): H 8.515 8.515 8.525 -0.010 RESID 32 (D): N 121.199 121.199 119.546 1.653 RESID 32 (D): HA 4.975 4.975 4.571 0.404 RESID 32 (D): C 176.998 176.998 175.122 1.876 RESID 32 (D): CA 55.528 55.528 54.952 0.576 RESID 32 (D): CB 40.659 40.659 39.449 1.210 RESID 32 (D): H 9.134 9.134 8.390 0.744 RESID 33 (G): N 106.691 106.691 102.583 4.108 RESID 33 (G): C 171.453 171.453 171.994 -0.541 RESID 33 (G): CA 47.365 47.365 45.803 1.562 RESID 33 (G): H 8.104 8.104 7.718 0.386 RESID 34 (L): N 119.801 119.801 119.625 0.176 RESID 34 (L): HA 5.283 5.283 4.652 0.631 RESID 34 (L): C 174.568 174.568 173.904 0.664 RESID 34 (L): CA 53.568 53.568 55.156 -1.588 RESID 34 (L): CB 49.272 49.272 47.231 2.041 RESID 34 (L): H 8.491 8.491 8.086 0.405 RESID 35 (Q): N 121.349 121.349 123.273 -1.924 RESID 35 (Q): HA 5.217 5.217 5.711 -0.494 RESID 35 (Q): C 174.530 174.530 174.066 0.464 RESID 35 (Q): CA 54.764 54.764 53.862 0.902 RESID 35 (Q): CB 31.480 31.480 31.448 0.032 RESID 35 (Q): H 8.992 8.992 8.962 0.030 RESID 36 (L): N 126.882 126.882 126.292 0.590 RESID 36 (L): HA 5.358 5.358 4.885 0.473 RESID 36 (L): C 174.519 174.519 175.860 -1.341 RESID 36 (L): CA 54.931 54.931 53.458 1.473 RESID 36 (L): CB 45.251 45.251 44.873 0.378 RESID 36 (L): H 9.826 9.826 8.382 1.444 RESID 37 (D): N 122.748 122.748 121.813 0.935 RESID 37 (D): HA 5.449 5.449 5.012 0.437 RESID 37 (D): C 175.197 175.197 175.350 -0.153 RESID 37 (D): CA 53.379 53.379 53.378 0.001 RESID 37 (D): CB 42.062 42.062 41.562 0.500 RESID 37 (D): H 8.556 8.556 8.292 0.264 RESID 38 (V): N 124.835 124.835 123.912 0.923 RESID 38 (V): HA 4.141 4.141 3.864 0.277 RESID 38 (V): C 174.081 174.081 174.741 -0.660 RESID 38 (V): CA 60.442 60.442 62.017 -1.575 RESID 38 (V): CB 34.594 34.594 32.123 2.471 RESID 38 (V): H 9.495 9.495 8.633 0.862 RESID 39 (R): N 131.221 131.221 127.973 3.248 RESID 39 (R): HA 4.516 4.516 4.397 0.119 RESID 39 (R): C 174.144 174.144 175.777 -1.633 RESID 39 (R): CA 53.504 53.504 54.967 -1.463 RESID 39 (R): CB 28.119 28.119 29.131 -1.012 RESID 39 (R): H 9.046 9.046 8.355 0.691 RESID 40 (L): N 129.501 129.501 125.189 4.312 RESID 40 (L): HA 4.026 4.026 4.053 -0.027 RESID 40 (L): C 176.934 176.934 177.051 -0.117 RESID 40 (L): CA 57.863 57.863 57.057 0.806 RESID 40 (L): CB 43.748 43.748 42.357 1.391 RESID 40 (L): H 7.786 7.786 8.140 -0.354 RESID 41 (K): N 112.553 112.553 114.953 -2.400 RESID 41 (K): HA 4.694 4.694 4.463 0.231 RESID 41 (K): CA 54.179 54.179 55.386 -1.207 RESID 41 (K): CB 36.003 36.003 34.872 1.131 RESID 41 (K): H 8.313 8.313 7.270 1.043 RESID 42 (T): HA 3.860 3.860 4.146 -0.286 RESID 42 (T): C 174.883 174.883 174.410 0.473 RESID 42 (T): CA 66.494 66.494 64.910 1.584 RESID 42 (T): CB 68.508 68.508 68.794 -0.286 RESID 43 (D): N 114.795 114.795 117.491 -2.696 RESID 43 (D): HA 4.829 4.829 4.855 -0.026 RESID 43 (D): C 176.791 176.791 174.899 1.892 RESID 43 (D): CA 52.921 52.921 53.647 -0.726 RESID 43 (D): CB 42.070 42.070 41.419 0.651 RESID 43 (D): H 7.759 7.759 8.171 -0.412 RESID 44 (T): N 115.323 115.323 116.354 -1.031 RESID 44 (T): HA 5.303 5.303 5.004 0.299 RESID 44 (T): C 171.480 171.480 172.864 -1.384 RESID 44 (T): CA 62.732 62.732 61.288 1.444 RESID 44 (T): CB 72.378 72.378 72.202 0.176 RESID 44 (T): H 7.551 7.551 8.208 -0.657 RESID 45 (L): N 130.323 130.323 126.908 3.415 RESID 45 (L): HA 4.954 4.954 5.069 -0.115 RESID 45 (L): C 174.048 174.048 173.879 0.169 RESID 45 (L): CA 53.357 53.357 53.406 -0.049 RESID 45 (L): CB 45.735 45.735 46.067 -0.332 RESID 45 (L): H 9.590 9.590 8.816 0.774 RESID 46 (L): N 127.468 127.468 127.327 0.141 RESID 46 (L): HA 5.150 5.150 5.026 0.124 RESID 46 (L): C 173.309 173.309 175.006 -1.697 RESID 46 (L): CA 53.587 53.587 53.439 0.148 RESID 46 (L): CB 45.122 45.122 43.419 1.703 RESID 46 (L): H 9.673 9.673 9.201 0.472 RESID 47 (E): N 131.371 131.371 128.579 2.792 RESID 47 (E): HA 5.222 5.222 4.858 0.364 RESID 47 (E): C 173.970 173.970 174.891 -0.921 RESID 47 (E): CA 54.673 54.673 55.590 -0.917 RESID 47 (E): CB 31.910 31.910 30.913 0.997 RESID 47 (E): H 9.400 9.400 8.432 0.968 RESID 48 (L): N 129.742 129.742 128.173 1.569 RESID 48 (L): HA 4.987 4.987 4.633 0.354 RESID 48 (L): C 174.115 174.115 174.926 -0.811 RESID 48 (L): CA 54.673 54.673 53.959 0.714 RESID 48 (L): CB 45.638 45.638 44.718 0.920 RESID 48 (L): H 9.433 9.433 7.969 1.464 RESID 49 (H): N 126.356 126.356 123.823 2.533 RESID 49 (H): HA 5.420 5.420 5.504 -0.084 RESID 49 (H): C 174.293 174.293 174.867 -0.574 RESID 49 (H): CA 55.626 55.626 53.440 2.186 RESID 49 (H): CB 33.850 33.850 31.176 2.674 RESID 49 (H): H 9.575 9.575 8.655 0.920 RESID 50 (I): N 123.679 123.679 126.557 -2.878 RESID 50 (I): HA 5.246 5.246 4.585 0.661 RESID 50 (I): C 175.021 175.021 173.935 1.086 RESID 50 (I): CA 60.592 60.592 60.169 0.423 RESID 50 (I): CB 40.771 40.771 39.858 0.913 RESID 50 (I): H 8.991 8.991 8.597 0.394 RESID 51 (Y): N 126.281 126.281 124.921 1.360 RESID 51 (Y): HA 5.471 5.471 5.368 0.103 RESID 51 (Y): C 171.145 171.145 173.445 -2.300 RESID 51 (Y): CA 55.612 55.612 55.470 0.142 RESID 51 (Y): CB 41.121 41.121 40.712 0.409 RESID 51 (Y): H 9.189 9.189 7.824 1.365 RESID 52 (Y): N 120.025 120.025 124.437 -4.412 RESID 52 (Y): HA 3.807 3.807 3.887 -0.080 RESID 52 (Y): C 173.874 173.874 174.637 -0.763 RESID 52 (Y): CA 56.962 56.962 58.626 -1.664 RESID 52 (Y): CB 39.544 39.544 39.239 0.305 RESID 52 (Y): H 7.985 7.985 8.626 -0.641 RESID 53 (D): N 127.411 127.411 126.897 0.514 RESID 53 (D): HA 4.693 4.693 4.866 -0.173 RESID 53 (D): C 175.962 175.962 175.650 0.312 RESID 53 (D): CA 52.977 52.977 53.257 -0.280 RESID 53 (D): CB 43.028 43.028 41.858 1.170 RESID 53 (D): H 7.449 7.449 7.970 -0.521 RESID 54 (H): N 124.486 124.486 123.700 0.786 RESID 54 (H): HA 3.979 3.979 4.280 -0.301 RESID 54 (H): C 175.406 175.406 175.020 0.386 RESID 54 (H): CA 58.617 58.617 57.670 0.947 RESID 54 (H): CB 31.417 31.417 29.860 1.557 RESID 54 (H): H 8.512 8.512 8.952 -0.440 RESID 55 (V): N 120.625 120.625 118.456 2.169 RESID 55 (V): HA 3.536 3.536 3.832 -0.296 RESID 55 (V): C 177.379 177.379 176.028 1.351 RESID 55 (V): CA 65.174 65.174 64.557 0.617 RESID 55 (V): CB 31.274 31.274 31.431 -0.157 RESID 55 (V): H 8.397 8.397 7.759 0.638 RESID 56 (Y): N 115.771 115.771 115.236 0.535 RESID 56 (Y): HA 4.266 4.266 4.747 -0.481 RESID 56 (Y): C 174.645 174.645 175.007 -0.362 RESID 56 (Y): CA 58.726 58.726 58.079 0.647 RESID 56 (Y): CB 39.566 39.566 40.046 -0.480 RESID 56 (Y): H 7.641 7.641 7.380 0.261 RESID 57 (H): N 116.177 116.177 116.218 -0.041 RESID 57 (H): HA 3.747 3.747 3.993 -0.246 RESID 57 (H): C 172.860 172.860 173.657 -0.797 RESID 57 (H): CA 56.648 56.648 57.312 -0.664 RESID 57 (H): CB 25.302 25.302 27.003 -1.701 RESID 57 (H): H 7.764 7.764 8.135 -0.371 RESID 58 (V): N 104.729 104.729 112.703 -7.974 RESID 58 (V): HA 4.700 4.700 4.320 0.380 RESID 58 (V): CA 56.332 56.332 58.463 -2.131 RESID 58 (V): CB 34.213 34.213 33.978 0.235 RESID 58 (V): H 6.310 6.310 7.046 -0.736 RESID 59 (P): HA 4.345 4.345 3.995 0.350 RESID 59 (P): C 174.254 174.254 175.169 -0.915 RESID 59 (P): CA 61.590 61.590 61.845 -0.255 RESID 59 (P): CB 29.776 29.776 31.338 -1.562 RESID 60 (S): N 116.530 116.530 115.449 1.081 RESID 60 (S): HA 4.899 4.899 4.709 0.190 RESID 60 (S): CA 57.691 57.691 55.882 1.809 RESID 60 (S): CB 66.483 66.483 65.334 1.149 RESID 60 (S): H 8.854 8.854 7.960 0.894 RESID 61 (I): HA 5.704 5.704 4.360 1.344 RESID 61 (I): C 176.160 176.160 173.604 2.556 RESID 61 (I): CA 59.918 59.918 61.268 -1.350 RESID 61 (I): CB 42.789 42.789 41.792 0.997 RESID 62 (K): N 123.794 123.794 129.268 -5.474 RESID 62 (K): HA 5.694 5.694 5.316 0.378 RESID 62 (K): C 174.598 174.598 174.555 0.043 RESID 62 (K): CA 54.508 54.508 54.436 0.072 RESID 62 (K): CB 35.703 35.703 35.498 0.205 RESID 62 (K): H 9.011 9.011 8.125 0.886 RESID 63 (F): N 116.267 116.267 122.903 -6.636 RESID 63 (F): HA 6.313 6.313 5.640 0.673 RESID 63 (F): C 173.139 173.139 173.858 -0.719 RESID 63 (F): CA 56.593 56.593 55.055 1.538 RESID 63 (F): CB 42.941 42.941 42.926 0.015 RESID 63 (F): H 9.776 9.776 8.549 1.227 RESID 64 (R): N 116.428 116.428 121.332 -4.904 RESID 64 (R): HA 4.781 4.781 4.788 -0.007 RESID 64 (R): C 173.867 173.867 174.967 -1.100 RESID 64 (R): CA 55.757 55.757 54.394 1.363 RESID 64 (R): CB 35.068 35.068 32.378 2.690 RESID 64 (R): H 9.257 9.257 8.363 0.894 RESID 65 (L): N 121.826 121.826 125.046 -3.220 RESID 65 (L): HA 5.449 5.449 4.357 1.092 RESID 65 (L): C 174.002 174.002 176.783 -2.781 RESID 65 (L): CA 53.826 53.826 55.802 -1.976 RESID 65 (L): CB 46.672 46.672 42.774 3.898 RESID 65 (L): H 9.041 9.041 8.888 0.153 RESID 66 (W): N 120.671 120.671 122.937 -2.266 RESID 66 (W): HA 5.323 5.323 5.107 0.216 RESID 66 (W): C 175.763 175.763 175.407 0.356 RESID 66 (W): CA 55.082 55.082 56.470 -1.388 RESID 66 (W): CB 33.171 33.171 33.848 -0.677 RESID 66 (W): H 9.366 9.366 8.687 0.679 RESID 67 (S): N 117.273 117.273 117.716 -0.443 RESID 67 (S): HA 5.297 5.297 5.133 0.164 RESID 67 (S): C 174.327 174.327 174.464 -0.137 RESID 67 (S): CA 56.883 56.883 56.059 0.824 RESID 67 (S): CB 65.230 65.230 63.268 1.962 RESID 67 (S): H 9.750 9.750 9.395 0.355 RESID 68 (L): N 126.002 126.002 130.248 -4.246 RESID 68 (L): HA 4.758 4.758 4.514 0.244 RESID 68 (L): C 176.022 176.022 176.409 -0.387 RESID 68 (L): CA 54.379 54.379 55.895 -1.516 RESID 68 (L): CB 43.371 43.371 42.422 0.949 RESID 68 (L): H 8.119 8.119 8.016 0.103 RESID 69 (D): N 124.828 124.828 125.189 -0.361 RESID 69 (D): HA 4.781 4.781 4.945 -0.164 RESID 69 (D): C 176.396 176.396 175.793 0.603 RESID 69 (D): CA 54.383 54.383 53.312 1.071 RESID 69 (D): CB 41.992 41.992 43.116 -1.124 RESID 69 (D): H 8.572 8.572 7.775 0.797 RESID 70 (T): N 114.913 114.913 115.111 -0.198 RESID 70 (T): HA 4.531 4.531 4.477 0.054 RESID 70 (T): C 174.451 174.451 175.488 -1.037 RESID 70 (T): CA 61.742 61.742 60.640 1.102 RESID 70 (T): CB 69.950 69.950 68.806 1.144 RESID 70 (T): H 8.403 8.403 8.490 -0.087 RESID 71 (E): N 123.605 123.605 122.397 1.208 RESID 71 (E): HA 4.241 4.241 4.080 0.161 RESID 71 (E): C 176.451 176.451 177.229 -0.778 RESID 71 (E): CA 57.207 57.207 58.965 -1.758 RESID 71 (E): CB 30.410 30.410 29.494 0.916 RESID 71 (E): H 8.542 8.542 8.621 -0.079 RESID 72 (E): N 119.641 119.641 116.776 2.865 RESID 72 (E): HA 4.111 4.111 4.347 -0.236 RESID 72 (E): C 175.577 175.577 175.532 0.045 RESID 72 (E): CA 57.097 57.097 56.096 1.001 RESID 72 (E): CB 29.343 29.343 30.224 -0.881 RESID 72 (E): H 8.503 8.503 8.123 0.380 RESID 73 (D): N 117.882 117.882 118.339 -0.457 RESID 73 (D): HA 4.571 4.571 4.441 0.130 RESID 73 (D): C 176.077 176.077 175.215 0.862 RESID 73 (D): CA 54.494 54.494 55.074 -0.580 RESID 73 (D): CB 40.938 40.938 39.436 1.502 RESID 73 (D): H 8.228 8.228 8.181 0.047 RESID 74 (I): N 120.809 120.809 114.072 6.737 RESID 74 (I): HA 4.209 4.209 4.379 -0.170 RESID 74 (I): C 175.939 175.939 175.701 0.238 RESID 74 (I): CA 61.326 61.326 60.758 0.568 RESID 74 (I): CB 38.669 38.669 37.637 1.032 RESID 74 (I): H 8.089 8.089 7.867 0.222 RESID 75 (S): N 119.402 119.402 115.907 3.495 RESID 75 (S): HA 4.652 4.652 4.188 0.464 RESID 75 (S): C 174.313 174.313 174.353 -0.040 RESID 75 (S): CA 58.778 58.778 59.222 -0.444 RESID 75 (S): CB 63.860 63.860 62.300 1.560 RESID 75 (S): H 8.449 8.449 8.274 0.175 RESID 76 (S): N 118.644 118.644 114.429 4.215 RESID 76 (S): HA 4.588 4.588 4.369 0.219 RESID 76 (S): C 173.094 173.094 173.690 -0.596 RESID 76 (S): CA 57.772 57.772 58.806 -1.034 RESID 76 (S): CB 64.461 64.461 64.006 0.455 RESID 76 (S): H 8.280 8.280 7.689 0.591 RESID 77 (L): N 123.896 123.896 114.754 9.142 RESID 77 (L): HA 4.998 4.998 4.871 0.127 RESID 77 (L): C 177.081 177.081 174.983 2.098 RESID 77 (L): CA 55.008 55.008 54.782 0.226 RESID 77 (L): CB 44.021 44.021 45.322 -1.301 RESID 77 (L): H 7.981 7.981 8.019 -0.038 RESID 78 (R): N 123.195 123.195 120.848 2.347 RESID 78 (R): HA 4.959 4.959 4.826 0.133 RESID 78 (R): C 174.994 174.994 174.659 0.335 RESID 78 (R): CA 54.664 54.664 55.154 -0.490 RESID 78 (R): CB 33.280 33.280 32.782 0.498 RESID 78 (R): H 9.013 9.013 8.108 0.905 RESID 79 (L): N 128.388 128.388 127.324 1.064 RESID 79 (L): HA 3.778 3.778 3.874 -0.096 RESID 79 (L): C 177.216 177.216 175.376 1.840 RESID 79 (L): CA 56.049 56.049 55.225 0.824 RESID 79 (L): CB 42.285 42.285 41.487 0.798 RESID 79 (L): H 8.807 8.807 8.690 0.117 RESID 80 (L): N 127.521 127.521 127.707 -0.186 RESID 80 (L): HA 4.563 4.563 4.520 0.043 RESID 80 (L): C 176.354 176.354 176.571 -0.217 RESID 80 (L): CA 54.161 54.161 54.580 -0.419 RESID 80 (L): CB 43.410 43.410 43.166 0.244 RESID 80 (L): H 8.478 8.478 8.215 0.263 RESID 81 (T): N 121.108 121.108 118.195 2.913 RESID 81 (T): HA 4.391 4.391 4.700 -0.309 RESID 81 (T): C 173.678 173.678 174.036 -0.358 RESID 81 (T): CA 61.112 61.112 61.746 -0.634 RESID 81 (T): CB 68.941 68.941 69.311 -0.370 RESID 81 (T): H 8.735 8.735 8.238 0.497 RESID 82 (L): N 125.276 125.276 125.747 -0.471 RESID 82 (L): HA 4.771 4.771 4.996 -0.225 RESID 82 (L): C 177.192 177.192 176.074 1.118 RESID 82 (L): CA 53.414 53.414 52.264 1.150 RESID 82 (L): CB 44.525 44.525 44.057 0.468 RESID 82 (L): H 7.985 7.985 8.296 -0.311 RESID 83 (S): N 118.590 118.590 115.179 3.411 RESID 83 (S): HA 4.591 4.591 4.447 0.144 RESID 83 (S): C 174.317 174.317 174.738 -0.421 RESID 83 (S): CA 57.202 57.202 57.905 -0.703 RESID 83 (S): CB 65.345 65.345 64.284 1.061 RESID 83 (S): H 9.214 9.214 8.708 0.506 RESID 84 (D): N 121.149 121.149 121.068 0.081 RESID 84 (D): HA 4.343 4.343 4.356 -0.013 RESID 84 (D): C 178.027 178.027 178.126 -0.099 RESID 84 (D): CA 58.791 58.791 57.466 1.325 RESID 84 (D): CB 41.986 41.986 40.548 1.438 RESID 84 (D): H 9.014 9.014 8.846 0.168 RESID 85 (S): N 111.874 111.874 114.236 -2.362 RESID 85 (S): HA 4.110 4.110 4.113 -0.003 RESID 85 (S): C 177.696 177.696 175.684 2.012 RESID 85 (S): CA 61.560 61.560 61.182 0.378 RESID 85 (S): CB 62.355 62.355 62.618 -0.263 RESID 85 (S): H 8.467 8.467 8.511 -0.044 RESID 86 (E): N 122.948 122.948 118.483 4.465 RESID 86 (E): HA 4.077 4.077 4.241 -0.164 RESID 86 (E): C 180.335 180.335 178.322 2.013 RESID 86 (E): CA 59.036 59.036 57.419 1.617 RESID 86 (E): CB 30.819 30.819 29.870 0.949 RESID 86 (E): H 7.660 7.660 7.619 0.041 RESID 87 (L): N 122.341 122.341 122.031 0.310 RESID 87 (L): HA 3.883 3.883 3.905 -0.022 RESID 87 (L): C 178.818 178.818 178.664 0.154 RESID 87 (L): CA 58.074 58.074 57.749 0.325 RESID 87 (L): CB 42.371 42.371 41.791 0.580 RESID 87 (L): H 8.878 8.878 8.067 0.811 RESID 88 (R): N 115.874 115.874 118.420 -2.546 RESID 88 (R): HA 4.126 4.126 3.860 0.266 RESID 88 (R): C 176.552 176.552 178.470 -1.918 RESID 88 (R): CA 58.720 58.720 58.424 0.296 RESID 88 (R): CB 29.785 29.785 29.115 0.670 RESID 88 (R): H 7.956 7.956 8.417 -0.461 RESID 89 (S): N 112.295 112.295 113.601 -1.306 RESID 89 (S): HA 4.565 4.565 4.251 0.314 RESID 89 (S): C 174.817 174.817 176.082 -1.265 RESID 89 (S): CA 60.043 60.043 61.218 -1.175 RESID 89 (S): CB 63.858 63.858 63.293 0.565 RESID 89 (S): H 7.481 7.481 7.698 -0.217 RESID 90 (I): N 116.577 116.577 114.064 2.513 RESID 90 (I): HA 4.438 4.438 4.232 0.206 RESID 90 (I): C 174.636 174.636 175.643 -1.007 RESID 90 (I): CA 62.262 62.262 61.599 0.664 RESID 90 (I): CB 40.609 40.609 38.708 1.901 RESID 90 (I): H 7.372 7.372 7.817 -0.445 RESID 91 (L): N 119.723 119.723 119.628 0.095 RESID 91 (L): HA 4.641 4.641 4.263 0.378 RESID 91 (L): C 175.178 175.178 175.689 -0.511 RESID 91 (L): CA 52.813 52.813 54.319 -1.506 RESID 91 (L): CB 43.673 43.673 42.870 0.803 RESID 91 (L): H 7.900 7.900 7.620 0.280 RESID 92 (N): N 119.687 119.687 117.244 2.443 RESID 92 (N): HA 4.983 4.983 4.931 0.052 RESID 92 (N): C 174.978 174.978 174.724 0.254 RESID 92 (N): CA 51.371 51.371 52.475 -1.105 RESID 92 (N): CB 37.731 37.731 39.802 -2.071 RESID 92 (N): H 8.916 8.916 8.450 0.466 RESID 93 (L): N 121.052 121.052 124.019 -2.967 RESID 93 (L): HA 3.946 3.946 4.459 -0.513 RESID 93 (L): C 177.367 177.367 178.685 -1.318 RESID 93 (L): CA 57.051 57.051 57.268 -0.217 RESID 93 (L): CB 42.772 42.772 41.607 1.165 RESID 93 (L): H 8.172 8.172 8.640 -0.468 RESID 94 (G): N 105.340 105.340 108.053 -2.713 RESID 94 (G): C 176.133 176.133 175.634 0.499 RESID 94 (G): CA 47.349 47.349 47.247 0.102 RESID 94 (G): H 8.281 8.281 8.265 0.016 RESID 95 (T): N 117.040 117.040 117.442 -0.402 RESID 95 (T): HA 4.242 4.242 4.448 -0.206 RESID 95 (T): C 175.349 175.349 175.230 0.119 RESID 95 (T): CA 61.859 61.859 61.285 0.574 RESID 95 (T): CB 68.399 68.399 69.725 -1.326 RESID 95 (T): H 8.419 8.419 7.936 0.483 RESID 96 (F): N 122.590 122.590 121.787 0.803 RESID 96 (F): HA 4.722 4.722 4.514 0.208 RESID 96 (F): C 174.704 174.704 175.531 -0.827 RESID 96 (F): CA 58.599 58.599 59.342 -0.743 RESID 96 (F): CB 39.149 39.149 40.059 -0.910 RESID 96 (F): H 8.517 8.517 8.520 -0.003 RESID 97 (S): N 114.201 114.201 114.193 0.008 RESID 97 (S): HA 4.859 4.859 4.737 0.122 RESID 97 (S): C 173.002 173.002 172.936 0.066 RESID 97 (S): CA 57.346 57.346 57.780 -0.434 RESID 97 (S): CB 65.739 65.739 66.013 -0.274 RESID 97 (S): H 9.129 9.129 8.616 0.513 RESID 98 (V): N 120.191 120.191 120.682 -0.491 RESID 98 (V): HA 5.519 5.519 4.857 0.662 RESID 98 (V): C 175.574 175.574 174.427 1.147 RESID 98 (V): CA 59.390 59.390 60.670 -1.280 RESID 98 (V): CB 35.426 35.426 36.252 -0.826 RESID 98 (V): H 8.655 8.655 8.478 0.177 RESID 99 (T): N 120.623 120.623 120.871 -0.248 RESID 99 (T): HA 4.729 4.729 4.649 0.080 RESID 99 (T): C 172.605 172.605 172.185 0.420 RESID 99 (T): CA 61.114 61.114 61.825 -0.711 RESID 99 (T): CB 71.850 71.850 71.093 0.757 RESID 99 (T): H 8.997 8.997 8.843 0.154 RESID 100 (L): N 127.613 127.613 128.701 -1.088 RESID 100 (L): HA 4.949 4.949 4.776 0.173 RESID 100 (L): C 176.666 176.666 175.324 1.342 RESID 100 (L): CA 54.689 54.689 53.917 0.772 RESID 100 (L): CB 43.166 43.166 43.210 -0.044 RESID 100 (L): H 8.766 8.766 8.653 0.113 RESID 101 (S): N 119.771 119.771 122.608 -2.837 RESID 101 (S): HA 4.749 4.749 4.907 -0.158 RESID 101 (S): C 173.477 173.477 172.022 1.455 RESID 101 (S): CA 57.514 57.514 57.266 0.248 RESID 101 (S): CB 65.024 65.024 65.637 -0.613 RESID 101 (S): H 8.926 8.926 9.005 -0.079 RESID 102 (T): N 117.853 117.853 117.985 -0.132 RESID 102 (T): HA 4.618 4.618 4.061 0.557 RESID 102 (T): C 174.020 174.020 173.170 0.850 RESID 102 (T): CA 61.991 61.991 61.197 0.794 RESID 102 (T): CB 69.972 69.972 71.409 -1.437 RESID 102 (T): H 8.409 8.409 8.145 0.264 RESID 103 (D): N 125.295 125.295 122.675 2.620 RESID 103 (D): HA 4.708 4.708 4.968 -0.260 RESID 103 (D): C 176.908 176.908 178.731 -1.823 RESID 103 (D): CA 53.559 53.559 52.766 0.793 RESID 103 (D): CB 42.245 42.245 42.781 -0.536 RESID 103 (D): H 8.598 8.598 8.169 0.429 RESID 104 (M): N 122.470 122.470 120.323 2.147 RESID 104 (M): HA 4.270 4.270 4.226 0.044 RESID 104 (M): C 177.354 177.354 177.096 0.258 RESID 104 (M): CA 57.300 57.300 58.070 -0.770 RESID 104 (M): CB 32.108 32.108 32.161 -0.053 RESID 104 (M): H 8.719 8.719 8.578 0.141 RESID 105 (E): N 118.752 118.752 118.800 -0.048 RESID 105 (E): HA 4.236 4.236 4.153 0.083 RESID 105 (E): C 177.172 177.172 176.777 0.395 RESID 105 (E): CA 57.729 57.729 57.688 0.042 RESID 105 (E): CB 29.776 29.776 29.796 -0.020 RESID 105 (E): H 8.306 8.306 7.980 0.326 RESID 106 (M): N 116.736 116.736 114.995 1.741 RESID 106 (M): HA 4.329 4.329 4.132 0.197 RESID 106 (M): C 176.319 176.319 175.883 0.436 RESID 106 (M): CA 55.514 55.514 56.414 -0.900 RESID 106 (M): CB 31.566 31.566 31.497 0.069 RESID 106 (M): H 8.206 8.206 7.936 0.270 RESID 107 (K): N 117.661 117.661 118.292 -0.631 RESID 107 (K): HA 4.086 4.086 4.309 -0.223 RESID 107 (K): C 176.049 176.049 176.145 -0.096 RESID 107 (K): CA 57.100 57.100 57.513 -0.413 RESID 107 (K): CB 30.890 30.890 32.868 -1.978 RESID 107 (K): H 8.382 8.382 7.965 0.417 RESID 108 (S): N 113.019 113.019 114.574 -1.555 RESID 108 (S): HA 4.566 4.566 4.716 -0.150 RESID 108 (S): C 172.969 172.969 172.311 0.658 RESID 108 (S): CA 56.997 56.997 56.690 0.307 RESID 108 (S): CB 65.035 65.035 64.536 0.499 RESID 108 (S): H 7.892 7.892 7.696 0.196 RESID 109 (V): N 121.915 121.915 120.415 1.500 RESID 109 (V): HA 4.402 4.402 3.762 0.640 RESID 109 (V): C 174.706 174.706 173.906 0.800 RESID 109 (V): CA 61.974 61.974 60.653 1.321 RESID 109 (V): CB 33.080 33.080 35.337 -2.257 RESID 109 (V): H 7.878 7.878 8.189 -0.311 RESID 110 (Y): N 122.247 122.247 116.092 6.155 RESID 110 (Y): HA 4.336 4.336 4.497 -0.161 RESID 110 (Y): C 173.915 173.915 172.615 1.300 RESID 110 (Y): CA 57.263 57.263 55.937 1.326 RESID 110 (Y): CB 43.222 43.222 39.379 3.843 RESID 110 (Y): H 8.317 8.317 7.950 0.367 RESID 111 (Y): N 117.096 117.096 118.818 -1.722 RESID 111 (Y): HA 4.869 4.869 4.800 0.069 RESID 111 (Y): C 175.418 175.418 174.723 0.695 RESID 111 (Y): CA 57.183 57.183 56.567 0.616 RESID 111 (Y): CB 38.681 38.681 38.863 -0.182 RESID 111 (Y): H 8.690 8.690 8.680 0.010 RESID 112 (Y): N 120.208 120.208 123.232 -3.024 RESID 112 (Y): HA 4.939 4.939 5.142 -0.203 RESID 112 (Y): C 176.674 176.674 176.035 0.639 RESID 112 (Y): CA 57.567 57.567 57.236 0.331 RESID 112 (Y): CB 39.924 39.924 39.718 0.206 RESID 112 (Y): H 9.374 9.374 9.468 -0.094 RESID 113 (I): N 121.490 121.490 125.099 -3.609 RESID 113 (I): HA 4.821 4.821 4.124 0.697 RESID 113 (I): C 176.329 176.329 176.139 0.190 RESID 113 (I): CA 60.039 60.039 61.809 -1.770 RESID 113 (I): CB 36.965 36.965 38.259 -1.294 RESID 113 (I): H 8.076 8.076 8.885 -0.809 RESID 114 (N): N 129.212 129.212 125.858 3.354 RESID 114 (N): HA 4.701 4.701 4.475 0.226 RESID 114 (N): C 175.914 175.914 174.472 1.442 RESID 114 (N): CA 55.022 55.022 54.959 0.063 RESID 114 (N): CB 38.549 38.549 39.013 -0.464 RESID 114 (N): H 8.959 8.959 8.193 0.766 RESID 115 (N): N 121.613 121.613 121.304 0.309 RESID 115 (N): HA 4.869 4.869 4.922 -0.053 RESID 115 (N): C 178.040 178.040 174.974 3.066 RESID 115 (N): CA 52.780 52.780 52.632 0.148 RESID 115 (N): CB 39.096 39.096 39.036 0.060 RESID 115 (N): H 8.464 8.464 8.372 0.092 RESID 116 (C): N 120.777 120.777 117.656 3.121 RESID 116 (C): HA 3.744 3.744 3.760 -0.016 RESID 116 (C): C 174.635 174.635 173.541 1.094 RESID 116 (C): CA 60.087 60.087 59.404 0.683 RESID 116 (C): CB 27.456 27.456 27.842 -0.386 RESID 116 (C): H 8.256 8.256 8.127 0.129 RESID 117 (D): N 119.926 119.926 117.228 2.698 RESID 117 (D): HA 4.899 4.899 4.604 0.295 RESID 117 (D): C 176.225 176.225 175.935 0.290 RESID 117 (D): CA 53.410 53.410 53.050 0.360 RESID 117 (D): CB 40.174 40.174 39.817 0.357 RESID 117 (D): H 8.420 8.420 7.715 0.705 RESID 118 (T): N 116.185 116.185 117.892 -1.707 RESID 118 (T): HA 4.315 4.315 4.431 -0.116 RESID 118 (T): C 175.349 175.349 175.266 0.083 RESID 118 (T): CA 66.029 66.029 65.487 0.542 RESID 118 (T): CB 69.654 69.654 69.078 0.576 RESID 118 (T): H 7.712 7.712 8.600 -0.888 RESID 119 (D): N 120.938 120.938 121.242 -0.304 RESID 119 (D): HA 4.533 4.533 4.991 -0.458 RESID 119 (D): C 177.991 177.991 177.268 0.723 RESID 119 (D): CA 56.906 56.906 55.671 1.235 RESID 119 (D): CB 40.937 40.937 40.429 0.508 RESID 119 (D): H 8.730 8.730 8.538 0.192 RESID 120 (A): N 122.818 122.818 122.254 0.564 RESID 120 (A): HA 4.178 4.178 4.206 -0.028 RESID 120 (A): C 178.787 178.787 178.696 0.091 RESID 120 (A): CA 53.891 53.891 54.579 -0.688 RESID 120 (A): CB 18.471 18.471 18.893 -0.422 RESID 120 (A): H 8.033 8.033 7.865 0.168 RESID 121 (N): N 116.085 116.085 115.875 0.210 RESID 121 (N): HA 4.634 4.634 4.705 -0.071 RESID 121 (N): C 176.235 176.235 177.122 -0.887 RESID 121 (N): CA 54.496 54.496 54.236 0.260 RESID 121 (N): CB 38.889 38.889 39.066 -0.177 RESID 121 (N): H 8.128 8.128 7.840 0.288 RESID 122 (V): N 117.803 117.803 118.583 -0.780 RESID 122 (V): HA 3.962 3.962 3.835 0.127 RESID 122 (V): C 176.973 176.973 177.308 -0.335 RESID 122 (V): CA 63.916 63.916 63.803 0.113 RESID 122 (V): CB 32.895 32.895 31.959 0.936 RESID 122 (V): H 8.262 8.262 7.936 0.326 RESID 123 (G): N 110.472 110.472 106.978 3.494 RESID 123 (G): C 174.107 174.107 175.224 -1.117 RESID 123 (G): CA 45.401 45.401 46.519 -1.117 RESID 123 (G): H 8.172 8.172 8.404 -0.232 RESID 124 (S): N 113.065 113.065 114.945 -1.880 RESID 124 (S): HA 4.529 4.529 4.469 0.060 RESID 124 (S): C 174.664 174.664 174.565 0.099 RESID 124 (S): CA 58.981 58.981 60.162 -1.181 RESID 124 (S): CB 64.492 64.492 63.960 0.532 RESID 124 (S): H 8.139 8.139 8.446 -0.307 RESID 125 (D): N 121.312 121.312 118.671 2.641 RESID 125 (D): HA 4.707 4.707 4.928 -0.221 RESID 125 (D): C 177.029 177.029 175.963 1.066 RESID 125 (D): CA 54.232 54.232 53.754 0.478 RESID 125 (D): CB 40.878 40.878 42.858 -1.980 RESID 125 (D): H 8.146 8.146 8.195 -0.049 RESID 126 (V): N 123.444 123.444 123.104 0.340 RESID 126 (V): HA 3.826 3.826 3.627 0.199 RESID 126 (V): C 177.304 177.304 177.958 -0.654 RESID 126 (V): CA 65.899 65.899 65.842 0.057 RESID 126 (V): CB 32.222 32.222 32.177 0.045 RESID 126 (V): H 8.474 8.474 8.626 -0.152 RESID 127 (E): N 120.874 120.874 120.067 0.807 RESID 127 (E): HA 3.933 3.933 4.206 -0.273 RESID 127 (E): CA 58.660 58.660 59.180 -0.520 RESID 127 (E): CB 29.080 29.080 29.633 -0.553 RESID 127 (E): H 8.504 8.504 8.489 0.015 RESID 128 (H): HA 4.749 4.749 4.816 -0.067 RESID 128 (H): C 174.898 174.898 174.519 0.379 RESID 128 (H): CA 56.448 56.448 54.558 1.890 RESID 128 (H): CB 29.045 29.045 29.323 -0.278 RESID 129 (Y): N 122.615 122.615 122.059 0.556 RESID 129 (Y): HA 4.000 4.000 4.331 -0.331 RESID 129 (Y): C 178.544 178.544 176.564 1.980 RESID 129 (Y): CA 62.108 62.108 62.343 -0.235 RESID 129 (Y): CB 39.542 39.542 38.767 0.775 RESID 129 (Y): H 8.118 8.118 7.861 0.257 RESID 130 (L): N 116.037 116.037 117.393 -1.356 RESID 130 (L): HA 4.349 4.349 4.374 -0.025 RESID 130 (L): C 179.368 179.368 179.065 0.303 RESID 130 (L): CA 58.816 58.816 57.904 0.912 RESID 130 (L): CB 41.369 41.369 40.946 0.423 RESID 130 (L): H 9.092 9.092 8.581 0.511 RESID 131 (T): N 113.629 113.629 108.840 4.789 RESID 131 (T): HA 4.007 4.007 4.202 -0.195 RESID 131 (T): C 177.255 177.255 176.413 0.842 RESID 131 (T): CA 66.505 66.505 64.698 1.807 RESID 131 (T): CB 68.052 68.052 68.172 -0.120 RESID 131 (T): H 8.129 8.129 7.923 0.206 RESID 132 (R): N 124.720 124.720 120.921 3.799 RESID 132 (R): HA 4.116 4.116 4.374 -0.258 RESID 132 (R): C 178.921 178.921 176.685 2.236 RESID 132 (R): CA 60.037 60.037 56.888 3.149 RESID 132 (R): CB 30.274 30.274 29.629 0.645 RESID 132 (R): H 8.187 8.187 8.071 0.116 RESID 133 (W): N 120.307 120.307 119.897 0.410 RESID 133 (W): HA 4.227 4.227 4.478 -0.251 RESID 133 (W): C 177.823 177.823 177.345 0.478 RESID 133 (W): CA 62.470 62.470 59.768 2.702 RESID 133 (W): CB 28.755 28.755 30.117 -1.362 RESID 133 (W): H 9.167 9.167 8.336 0.831 RESID 134 (I): N 117.595 117.595 120.339 -2.744 RESID 134 (I): HA 3.583 3.583 3.506 0.077 RESID 134 (I): C 176.333 176.333 177.419 -1.086 RESID 134 (I): CA 60.708 60.708 64.055 -3.347 RESID 134 (I): CB 37.133 37.133 37.939 -0.806 RESID 134 (I): H 9.000 9.000 7.794 1.206 RESID 135 (S): N 116.548 116.548 113.270 3.278 RESID 135 (S): HA 3.931 3.931 4.148 -0.217 RESID 135 (S): C 174.339 174.339 175.329 -0.990 RESID 135 (S): CA 62.535 62.535 59.757 2.778 RESID 135 (S): CB 62.820 62.820 62.551 0.269 RESID 135 (S): H 7.592 7.592 7.748 -0.156 RESID 136 (L): N 119.693 119.693 121.695 -2.002 RESID 136 (L): HA 4.197 4.197 4.342 -0.145 RESID 136 (L): C 178.376 178.376 177.137 1.239 RESID 136 (L): CA 57.116 57.116 56.999 0.117 RESID 136 (L): CB 42.988 42.988 42.426 0.562 RESID 136 (L): H 7.247 7.247 7.483 -0.236 RESID 137 (Y): N 116.295 116.295 117.871 -1.576 RESID 137 (Y): HA 3.644 3.644 4.060 -0.416 RESID 137 (Y): C 178.142 178.142 177.269 0.873 RESID 137 (Y): CA 61.396 61.396 58.587 2.809 RESID 137 (Y): CB 37.907 37.907 38.072 -0.165 RESID 137 (Y): H 8.057 8.057 7.916 0.141 RESID 138 (I): N 117.755 117.755 120.912 -3.157 RESID 138 (I): HA 3.818 3.818 2.171 1.647 RESID 138 (I): C 176.943 176.943 177.332 -0.389 RESID 138 (I): CA 61.684 61.684 62.778 -1.094 RESID 138 (I): CB 36.768 36.768 36.655 0.113 RESID 138 (I): H 8.371 8.371 7.572 0.799 RESID 139 (R): N 118.103 118.103 117.903 0.200 RESID 139 (R): HA 4.075 4.075 4.184 -0.109 RESID 139 (R): C 176.776 176.776 177.804 -1.028 RESID 139 (R): CA 57.529 57.529 58.787 -1.258 RESID 139 (R): CB 29.841 29.841 29.786 0.055 RESID 139 (R): H 6.762 6.762 7.826 -1.064 RESID 140 (I): N 117.603 117.603 117.517 0.086 RESID 140 (I): HA 3.771 3.771 3.937 -0.166 RESID 140 (I): C 176.448 176.448 177.082 -0.634 RESID 140 (I): CA 63.370 63.370 64.269 -0.899 RESID 140 (I): CB 38.819 38.819 37.892 0.927 RESID 140 (I): H 7.056 7.056 8.204 -1.148 RESID 141 (F): N 114.969 114.969 115.075 -0.106 RESID 141 (F): HA 4.394 4.394 4.474 -0.080 RESID 141 (F): C 175.503 175.503 175.632 -0.129 RESID 141 (F): CA 58.126 58.126 58.644 -0.518 RESID 141 (F): CB 40.438 40.438 40.499 -0.061 RESID 141 (F): H 7.287 7.287 7.675 -0.388 RESID 142 (D): N 116.492 116.492 119.444 -2.952 RESID 142 (D): HA 4.745 4.745 4.816 -0.071 RESID 142 (D): C 175.131 175.131 175.833 -0.702 RESID 142 (D): CA 54.013 54.013 53.607 0.406 RESID 142 (D): CB 42.996 42.996 41.898 1.098 RESID 142 (D): H 7.697 7.697 8.015 -0.318 RESID 143 (L): N 126.435 126.435 126.258 0.177 RESID 143 (L): HA 4.186 4.186 4.245 -0.059 RESID 143 (L): C 177.297 177.297 176.669 0.628 RESID 143 (L): CA 56.940 56.940 55.941 0.999 RESID 143 (L): CB 42.609 42.609 41.741 0.868 RESID 143 (L): H 8.790 8.790 8.766 0.024 RESID 144 (N): N 114.711 114.711 116.623 -1.912 RESID 144 (N): HA 4.823 4.823 4.718 0.105 RESID 144 (N): C 174.879 174.879 174.957 -0.078 RESID 144 (N): CA 53.151 53.151 54.112 -0.961 RESID 144 (N): CB 39.695 39.695 40.692 -0.997 RESID 144 (N): H 8.569 8.569 8.626 -0.057 RESID 145 (F): N 121.472 121.472 122.848 -1.376 RESID 145 (F): HA 4.509 4.509 4.448 0.061 RESID 145 (F): C 173.397 173.397 173.617 -0.220 RESID 145 (F): CA 57.895 57.895 58.000 -0.105 RESID 145 (F): CB 38.987 38.987 38.994 -0.007 RESID 145 (F): H 7.214 7.214 8.208 -0.994 RESID 146 (V): N 128.813 128.813 125.520 3.293 RESID 146 (V): HA 4.072 4.072 4.316 -0.244 RESID 146 (V): CA 58.698 58.698 57.515 1.183 RESID 146 (V): CB 33.469 33.469 31.357 2.112 RESID 146 (V): H 7.666 7.666 7.603 0.063 N HA C CA CB H RESID 2 (L): 2.953 0.135 -0.089 -0.846 0.322 1.078 RESID 3 (T): 7.186 0.017 -2.027 -0.815 0.977 0.192 RESID 4 (L): 1.523 0.087 ----- 0.597 0.238 0.181 RESID 5 (P): ----- -0.012 2.044 1.316 -0.114 ----- RESID 6 (E): 0.557 -0.206 1.219 1.389 0.193 -0.703 RESID 7 (Y): 2.493 -0.496 -0.617 1.114 -1.132 0.568 RESID 8 (N): 0.243 0.388 1.589 0.998 0.820 0.750 RESID 9 (E): 0.448 -0.044 0.873 -0.067 0.398 0.181 RESID 10 (Q): -0.295 -0.170 1.232 2.091 1.546 0.036 RESID 11 (I): 1.660 -0.031 ----- -2.233 -1.487 0.318 RESID 12 (P): ----- -0.295 1.809 1.874 0.348 ----- RESID 13 (N): -2.599 -0.106 1.044 0.755 -0.335 0.001 RESID 14 (V): -0.218 -0.041 -0.743 -0.454 -0.232 -0.072 RESID 15 (R): 2.362 -0.363 -0.026 0.900 0.740 1.024 RESID 16 (S): -2.207 0.020 0.997 0.316 -0.264 0.282 RESID 17 (L): 4.513 -0.222 0.252 1.586 1.446 0.274 RESID 18 (L): -5.866 0.019 -0.257 -0.170 0.654 -0.439 RESID 19 (T): -0.309 -0.009 -0.568 0.080 0.935 0.037 RESID 20 (K): -1.947 0.031 -1.493 -0.790 -0.357 -0.865 RESID 21 (W): 0.522 0.348 0.525 -2.731 -0.119 -0.197 RESID 22 (A): 5.043 -0.159 -0.080 2.174 -0.465 0.789 RESID 23 (K): -5.731 -0.055 -0.368 -1.197 1.133 -2.042 RESID 24 (V): 1.740 -0.253 0.006 0.924 1.968 -0.057 RESID 25 (E): -1.612 0.166 0.149 -0.301 0.138 0.301 RESID 26 (R): -1.868 -0.046 -0.783 1.582 1.230 0.021 RESID 27 (I): 0.707 0.336 -0.844 0.855 0.453 0.231 RESID 28 (Q): -1.290 0.112 0.648 -0.616 -0.073 0.591 RESID 29 (D): 1.282 0.064 0.585 2.567 -1.891 0.162 RESID 30 (V): 3.163 0.047 0.548 -0.124 -0.045 -0.085 RESID 31 (Q): 1.050 -0.174 1.411 1.432 0.113 -0.010 RESID 32 (D): 1.653 0.404 1.876 0.576 1.210 0.744 RESID 33 (G): 4.108 ----- -0.541 1.562 ----- 0.386 RESID 34 (L): 0.176 0.631 0.664 -1.588 2.041 0.405 RESID 35 (Q): -1.924 -0.494 0.464 0.902 0.032 0.030 RESID 36 (L): 0.590 0.473 -1.341 1.473 0.378 1.444 RESID 37 (D): 0.935 0.437 -0.153 0.001 0.500 0.264 RESID 38 (V): 0.923 0.277 -0.660 -1.575 2.471 0.862 RESID 39 (R): 3.248 0.119 -1.633 -1.463 -1.012 0.691 RESID 40 (L): 4.312 -0.027 -0.117 0.806 1.391 -0.354 RESID 41 (K): -2.400 0.231 ----- -1.207 1.131 1.043 RESID 42 (T): ----- -0.286 0.473 1.584 -0.286 ----- RESID 43 (D): -2.696 -0.026 1.892 -0.726 0.651 -0.412 RESID 44 (T): -1.031 0.299 -1.384 1.444 0.176 -0.657 RESID 45 (L): 3.415 -0.115 0.169 -0.049 -0.332 0.774 RESID 46 (L): 0.141 0.124 -1.697 0.148 1.703 0.472 RESID 47 (E): 2.792 0.364 -0.921 -0.917 0.997 0.968 RESID 48 (L): 1.569 0.354 -0.811 0.714 0.920 1.464 RESID 49 (H): 2.533 -0.084 -0.574 2.186 2.674 0.920 RESID 50 (I): -2.878 0.661 1.086 0.423 0.913 0.394 RESID 51 (Y): 1.360 0.103 -2.300 0.142 0.409 1.365 RESID 52 (Y): -4.412 -0.080 -0.763 -1.664 0.305 -0.641 RESID 53 (D): 0.514 -0.173 0.312 -0.280 1.170 -0.521 RESID 54 (H): 0.786 -0.301 0.386 0.947 1.557 -0.440 RESID 55 (V): 2.169 -0.296 1.351 0.617 -0.157 0.638 RESID 56 (Y): 0.535 -0.481 -0.362 0.647 -0.480 0.261 RESID 57 (H): -0.041 -0.246 -0.797 -0.664 -1.701 -0.371 RESID 58 (V): -7.974 0.380 ----- -2.131 0.235 -0.736 RESID 59 (P): ----- 0.350 -0.915 -0.255 -1.562 ----- RESID 60 (S): 1.081 0.190 ----- 1.809 1.149 0.894 RESID 61 (I): ----- 1.344 2.556 -1.350 0.997 ----- RESID 62 (K): -5.474 0.378 0.043 0.072 0.205 0.886 RESID 63 (F): -6.636 0.673 -0.719 1.538 0.015 1.227 RESID 64 (R): -4.904 -0.007 -1.100 1.363 2.690 0.894 RESID 65 (L): -3.220 1.092 -2.781 -1.976 3.898 0.153 RESID 66 (W): -2.266 0.216 0.356 -1.388 -0.677 0.679 RESID 67 (S): -0.443 0.164 -0.137 0.824 1.962 0.355 RESID 68 (L): -4.246 0.244 -0.387 -1.516 0.949 0.103 RESID 69 (D): -0.361 -0.164 0.603 1.071 -1.124 0.797 RESID 70 (T): -0.198 0.054 -1.037 1.102 1.144 -0.087 RESID 71 (E): 1.208 0.161 -0.778 -1.758 0.916 -0.079 RESID 72 (E): 2.865 -0.236 0.045 1.001 -0.881 0.380 RESID 73 (D): -0.457 0.130 0.862 -0.580 1.502 0.047 RESID 74 (I): 6.737 -0.170 0.238 0.568 1.032 0.222 RESID 75 (S): 3.495 0.464 -0.040 -0.444 1.560 0.175 RESID 76 (S): 4.215 0.219 -0.596 -1.034 0.455 0.591 RESID 77 (L): 9.142 0.127 2.098 0.226 -1.301 -0.038 RESID 78 (R): 2.347 0.133 0.335 -0.490 0.498 0.905 RESID 79 (L): 1.064 -0.096 1.840 0.824 0.798 0.117 RESID 80 (L): -0.186 0.043 -0.217 -0.419 0.244 0.263 RESID 81 (T): 2.913 -0.309 -0.358 -0.634 -0.370 0.497 RESID 82 (L): -0.471 -0.225 1.118 1.150 0.468 -0.311 RESID 83 (S): 3.411 0.144 -0.421 -0.703 1.061 0.506 RESID 84 (D): 0.081 -0.013 -0.099 1.325 1.438 0.168 RESID 85 (S): -2.362 -0.003 2.012 0.378 -0.263 -0.044 RESID 86 (E): 4.465 -0.164 2.013 1.617 0.949 0.041 RESID 87 (L): 0.310 -0.022 0.154 0.325 0.580 0.811 RESID 88 (R): -2.546 0.266 -1.918 0.296 0.670 -0.461 RESID 89 (S): -1.306 0.314 -1.265 -1.175 0.565 -0.217 RESID 90 (I): 2.513 0.206 -1.007 0.664 1.901 -0.445 RESID 91 (L): 0.095 0.378 -0.511 -1.506 0.803 0.280 RESID 92 (N): 2.443 0.052 0.254 -1.105 -2.071 0.466 RESID 93 (L): -2.967 -0.513 -1.318 -0.217 1.165 -0.468 RESID 94 (G): -2.713 ----- 0.499 0.102 ----- 0.016 RESID 95 (T): -0.402 -0.206 0.119 0.574 -1.326 0.483 RESID 96 (F): 0.803 0.208 -0.827 -0.743 -0.910 -0.003 RESID 97 (S): 0.008 0.122 0.066 -0.434 -0.274 0.513 RESID 98 (V): -0.491 0.662 1.147 -1.280 -0.826 0.177 RESID 99 (T): -0.248 0.080 0.420 -0.711 0.757 0.154 RESID 100 (L): -1.088 0.173 1.342 0.772 -0.044 0.113 RESID 101 (S): -2.837 -0.158 1.455 0.248 -0.613 -0.079 RESID 102 (T): -0.132 0.557 0.850 0.794 -1.437 0.264 RESID 103 (D): 2.620 -0.260 -1.823 0.793 -0.536 0.429 RESID 104 (M): 2.147 0.044 0.258 -0.770 -0.053 0.141 RESID 105 (E): -0.048 0.083 0.395 0.042 -0.020 0.326 RESID 106 (M): 1.741 0.197 0.436 -0.900 0.069 0.270 RESID 107 (K): -0.631 -0.223 -0.096 -0.413 -1.978 0.417 RESID 108 (S): -1.555 -0.150 0.658 0.307 0.499 0.196 RESID 109 (V): 1.500 0.640 0.800 1.321 -2.257 -0.311 RESID 110 (Y): 6.155 -0.161 1.300 1.326 3.843 0.367 RESID 111 (Y): -1.722 0.069 0.695 0.616 -0.182 0.010 RESID 112 (Y): -3.024 -0.203 0.639 0.331 0.206 -0.094 RESID 113 (I): -3.609 0.697 0.190 -1.770 -1.294 -0.809 RESID 114 (N): 3.354 0.226 1.442 0.063 -0.464 0.766 RESID 115 (N): 0.309 -0.053 3.066 0.148 0.060 0.092 RESID 116 (C): 3.121 -0.016 1.094 0.683 -0.386 0.129 RESID 117 (D): 2.698 0.295 0.290 0.360 0.357 0.705 RESID 118 (T): -1.707 -0.116 0.083 0.542 0.576 -0.888 RESID 119 (D): -0.304 -0.458 0.723 1.235 0.508 0.192 RESID 120 (A): 0.564 -0.028 0.091 -0.688 -0.422 0.168 RESID 121 (N): 0.210 -0.071 -0.887 0.260 -0.177 0.288 RESID 122 (V): -0.780 0.127 -0.335 0.113 0.936 0.326 RESID 123 (G): 3.494 ----- -1.117 -1.117 ----- -0.232 RESID 124 (S): -1.880 0.060 0.099 -1.181 0.532 -0.307 RESID 125 (D): 2.641 -0.221 1.066 0.478 -1.980 -0.049 RESID 126 (V): 0.340 0.199 -0.654 0.057 0.045 -0.152 RESID 127 (E): 0.807 -0.273 ----- -0.520 -0.553 0.015 RESID 128 (H): ----- -0.067 0.379 1.890 -0.278 ----- RESID 129 (Y): 0.556 -0.331 1.980 -0.235 0.775 0.257 RESID 130 (L): -1.356 -0.025 0.303 0.912 0.423 0.511 RESID 131 (T): 4.789 -0.195 0.842 1.807 -0.120 0.206 RESID 132 (R): 3.799 -0.258 2.236 3.149 0.645 0.116 RESID 133 (W): 0.410 -0.251 0.478 2.702 -1.362 0.831 RESID 134 (I): -2.744 0.077 -1.086 -3.347 -0.806 1.206 RESID 135 (S): 3.278 -0.217 -0.990 2.778 0.269 -0.156 RESID 136 (L): -2.002 -0.145 1.239 0.117 0.562 -0.236 RESID 137 (Y): -1.576 -0.416 0.873 2.809 -0.165 0.141 RESID 138 (I): -3.157 1.647 -0.389 -1.094 0.113 0.799 RESID 139 (R): 0.200 -0.109 -1.028 -1.258 0.055 -1.064 RESID 140 (I): 0.086 -0.166 -0.634 -0.899 0.927 -1.148 RESID 141 (F): -0.106 -0.080 -0.129 -0.518 -0.061 -0.388 RESID 142 (D): -2.952 -0.071 -0.702 0.406 1.098 -0.318 RESID 143 (L): 0.177 -0.059 0.628 0.999 0.868 0.024 RESID 144 (N): -1.912 0.105 -0.078 -0.961 -0.997 -0.057 RESID 145 (F): -1.376 0.061 -0.220 -0.105 -0.007 -0.994 RESID 146 (V): 3.293 -0.244 ----- 1.183 2.112 0.063 DATA CS_STAT_INFO N RMS: 2.760 ppm Count: 140 Average Difference: -0.296 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 149 Average Difference: -0.055 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 139 Average Difference: -0.125 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 1.193 ppm Count: 146 Average Difference: -0.174 +/- 1.185 ppm DATA CS_STAT_INFO CB RMS: 1.101 ppm Count: 143 Average Difference: -0.288 +/- 1.066 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 140 Average Difference: -0.178 +/- 0.546 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 117.666 3.795 RESID 1 (M): HA 4.581 4.581 4.742 -0.161 RESID 1 (M): C 175.184 175.184 175.808 -0.624 RESID 1 (M): CA 55.447 55.447 54.990 0.456 RESID 1 (M): CB 34.107 34.107 33.710 0.397 RESID 1 (M): H 8.431 8.431 8.319 0.112 RESID 2 (L): N 123.575 123.575 124.811 -1.236 RESID 2 (L): HA 4.470 4.470 4.505 -0.035 RESID 2 (L): C 176.479 176.479 176.855 -0.376 RESID 2 (L): CA 54.544 54.544 55.648 -1.104 RESID 2 (L): CB 43.200 43.200 41.541 1.659 RESID 2 (L): H 8.678 8.678 7.636 1.042 RESID 3 (T): N 119.326 119.326 116.115 3.211 RESID 3 (T): HA 4.398 4.398 4.636 -0.238 RESID 3 (T): C 173.920 173.920 175.547 -1.627 RESID 3 (T): CA 61.025 61.025 61.776 -0.751 RESID 3 (T): CB 71.090 71.090 69.967 1.123 RESID 3 (T): H 8.541 8.541 8.127 0.414 RESID 4 (L): N 122.107 122.107 120.691 1.416 RESID 4 (L): HA 3.288 3.288 3.574 -0.286 RESID 4 (L): CA 59.092 59.092 58.282 0.810 RESID 4 (L): CB 38.806 38.806 38.747 0.059 RESID 4 (L): H 8.777 8.777 8.689 0.088 RESID 5 (P): HA 4.346 4.346 4.392 -0.046 RESID 5 (P): C 179.812 179.812 178.070 1.742 RESID 5 (P): CA 66.260 66.260 65.071 1.189 RESID 5 (P): CB 31.059 31.059 31.069 -0.010 RESID 6 (E): N 117.744 117.744 117.307 0.437 RESID 6 (E): HA 4.026 4.026 4.247 -0.221 RESID 6 (E): C 178.359 178.359 177.163 1.196 RESID 6 (E): CA 59.103 59.103 58.472 0.631 RESID 6 (E): CB 30.270 30.270 30.318 -0.048 RESID 6 (E): H 7.088 7.088 7.876 -0.788 RESID 7 (Y): N 120.825 120.825 118.063 2.762 RESID 7 (Y): HA 3.895 3.895 4.437 -0.542 RESID 7 (Y): C 176.641 176.641 177.234 -0.593 RESID 7 (Y): CA 61.519 61.519 59.476 2.043 RESID 7 (Y): CB 37.727 37.727 39.311 -1.584 RESID 7 (Y): H 8.310 8.310 7.718 0.592 RESID 8 (N): N 118.086 118.086 118.748 -0.662 RESID 8 (N): HA 4.318 4.318 4.025 0.293 RESID 8 (N): C 179.060 179.060 177.736 1.324 RESID 8 (N): CA 55.774 55.774 55.742 0.032 RESID 8 (N): CB 38.309 38.309 37.987 0.322 RESID 8 (N): H 8.791 8.791 8.656 0.135 RESID 9 (E): N 120.057 120.057 119.102 0.955 RESID 9 (E): HA 4.113 4.113 4.160 -0.047 RESID 9 (E): C 177.853 177.853 177.002 0.851 RESID 9 (E): CA 58.506 58.506 58.373 0.133 RESID 9 (E): CB 29.641 29.641 29.366 0.276 RESID 9 (E): H 8.013 8.013 8.372 -0.359 RESID 10 (Q): N 116.468 116.468 116.656 -0.188 RESID 10 (Q): HA 4.450 4.450 4.532 -0.082 RESID 10 (Q): C 177.470 177.470 176.269 1.201 RESID 10 (Q): CA 56.997 56.997 55.005 1.992 RESID 10 (Q): CB 30.725 30.725 29.501 1.224 RESID 10 (Q): H 7.488 7.488 7.491 -0.003 RESID 11 (I): N 124.393 124.393 122.125 2.268 RESID 11 (I): HA 3.828 3.828 3.745 0.083 RESID 11 (I): CA 63.506 63.506 65.674 -2.168 RESID 11 (I): CB 34.258 34.258 35.451 -1.193 RESID 11 (I): H 7.605 7.605 7.027 0.578 RESID 12 (P): HA 4.237 4.237 4.531 -0.294 RESID 12 (P): C 179.113 179.113 177.055 2.058 RESID 12 (P): CA 66.427 66.427 64.390 2.037 RESID 12 (P): CB 31.077 31.077 30.764 0.313 RESID 13 (N): N 115.499 115.499 118.152 -2.653 RESID 13 (N): HA 4.592 4.592 4.668 -0.076 RESID 13 (N): C 178.208 178.208 177.042 1.166 RESID 13 (N): CA 55.791 55.791 54.705 1.086 RESID 13 (N): CB 38.044 38.044 38.575 -0.531 RESID 13 (N): H 7.793 7.793 7.974 -0.181 RESID 14 (V): N 121.205 121.205 121.666 -0.461 RESID 14 (V): HA 3.700 3.700 3.768 -0.068 RESID 14 (V): C 176.999 176.999 177.489 -0.490 RESID 14 (V): CA 66.544 66.544 66.929 -0.385 RESID 14 (V): CB 31.425 31.425 31.949 -0.524 RESID 14 (V): H 7.704 7.704 7.523 0.181 RESID 15 (R): N 121.067 121.067 118.569 2.498 RESID 15 (R): HA 3.714 3.714 4.061 -0.347 RESID 15 (R): C 178.150 178.150 177.499 0.651 RESID 15 (R): CA 60.520 60.520 59.277 1.243 RESID 15 (R): CB 30.215 30.215 29.895 0.320 RESID 15 (R): H 8.855 8.855 7.731 1.124 RESID 16 (S): N 112.741 112.741 114.578 -1.837 RESID 16 (S): HA 4.245 4.245 4.414 -0.169 RESID 16 (S): C 177.177 177.177 176.630 0.547 RESID 16 (S): CA 61.756 61.756 60.575 1.181 RESID 16 (S): CB 62.785 62.785 63.262 -0.477 RESID 16 (S): H 7.987 7.987 7.949 0.038 RESID 17 (L): N 122.703 122.703 121.981 0.722 RESID 17 (L): HA 4.257 4.257 4.505 -0.248 RESID 17 (L): C 179.350 179.350 178.540 0.810 RESID 17 (L): CA 58.484 58.484 57.231 1.253 RESID 17 (L): CB 42.475 42.475 41.324 1.151 RESID 17 (L): H 7.728 7.728 7.606 0.122 RESID 18 (L): N 116.536 116.536 120.479 -3.943 RESID 18 (L): HA 4.231 4.231 4.236 -0.005 RESID 18 (L): C 178.556 178.556 179.092 -0.536 RESID 18 (L): CA 57.275 57.275 57.774 -0.499 RESID 18 (L): CB 41.716 41.716 40.323 1.393 RESID 18 (L): H 8.367 8.367 8.816 -0.449 RESID 19 (T): N 111.172 111.172 109.920 1.252 RESID 19 (T): HA 4.072 4.072 4.129 -0.057 RESID 19 (T): C 175.433 175.433 175.790 -0.357 RESID 19 (T): CA 65.421 65.421 64.948 0.473 RESID 19 (T): CB 69.541 69.541 68.532 1.009 RESID 19 (T): H 7.926 7.926 7.663 0.263 RESID 20 (K): N 117.696 117.696 119.081 -1.385 RESID 20 (K): HA 4.351 4.351 4.463 -0.112 RESID 20 (K): C 176.229 176.229 177.171 -0.942 RESID 20 (K): CA 56.514 56.514 56.168 0.346 RESID 20 (K): CB 32.349 32.349 32.686 -0.337 RESID 20 (K): H 7.350 7.350 8.300 -0.950 RESID 21 (W): N 123.258 123.258 122.958 0.300 RESID 21 (W): HA 4.768 4.768 4.373 0.395 RESID 21 (W): C 177.333 177.333 176.027 1.306 RESID 21 (W): CA 54.466 54.466 57.286 -2.820 RESID 21 (W): CB 28.882 28.882 28.844 0.038 RESID 21 (W): H 7.710 7.710 7.990 -0.280 RESID 22 (A): N 133.336 133.336 127.805 5.531 RESID 22 (A): HA 4.146 4.146 4.297 -0.151 RESID 22 (A): C 177.467 177.467 177.356 0.111 RESID 22 (A): CA 54.855 54.855 52.744 2.111 RESID 22 (A): CB 18.964 18.964 19.184 -0.220 RESID 22 (A): H 9.658 9.658 8.494 1.164 RESID 23 (K): N 111.352 111.352 116.706 -5.354 RESID 23 (K): HA 4.000 4.000 4.003 -0.003 RESID 23 (K): C 175.467 175.467 175.560 -0.093 RESID 23 (K): CA 56.522 56.522 57.389 -0.867 RESID 23 (K): CB 33.306 33.306 32.009 1.297 RESID 23 (K): H 5.756 5.756 7.726 -1.970 RESID 24 (V): N 119.937 119.937 118.177 1.760 RESID 24 (V): HA 3.378 3.378 3.777 -0.399 RESID 24 (V): C 175.634 175.634 176.025 -0.391 RESID 24 (V): CA 64.463 64.463 62.030 2.433 RESID 24 (V): CB 32.021 32.021 30.439 1.581 RESID 24 (V): H 7.179 7.179 7.122 0.057 RESID 25 (E): N 127.218 127.218 126.493 0.725 RESID 25 (E): HA 4.408 4.408 4.389 0.019 RESID 25 (E): C 176.448 176.448 176.147 0.301 RESID 25 (E): CA 56.976 56.976 56.276 0.700 RESID 25 (E): CB 31.406 31.406 31.157 0.249 RESID 25 (E): H 9.017 9.017 8.449 0.568 RESID 26 (R): N 117.397 117.397 120.443 -3.046 RESID 26 (R): HA 4.527 4.527 4.529 -0.002 RESID 26 (R): C 173.508 173.508 174.133 -0.625 RESID 26 (R): CA 56.216 56.216 55.355 0.861 RESID 26 (R): CB 33.963 33.963 32.659 1.304 RESID 26 (R): H 7.521 7.521 7.390 0.131 RESID 27 (I): N 123.297 123.297 124.935 -1.638 RESID 27 (I): HA 4.681 4.681 4.348 0.333 RESID 27 (I): C 173.872 173.872 174.800 -0.928 RESID 27 (I): CA 61.090 61.090 60.504 0.586 RESID 27 (I): CB 40.685 40.685 38.386 2.299 RESID 27 (I): H 8.662 8.662 8.575 0.087 RESID 28 (Q): N 125.810 125.810 128.509 -2.699 RESID 28 (Q): HA 4.752 4.752 4.740 0.012 RESID 28 (Q): C 174.329 174.329 173.773 0.556 RESID 28 (Q): CA 54.069 54.069 54.060 0.009 RESID 28 (Q): CB 32.942 32.942 33.289 -0.347 RESID 28 (Q): H 9.282 9.282 8.551 0.731 RESID 29 (D): N 125.001 125.001 121.069 3.932 RESID 29 (D): HA 4.886 4.886 4.832 0.054 RESID 29 (D): C 175.522 175.522 175.077 0.445 RESID 29 (D): CA 55.456 55.456 52.637 2.819 RESID 29 (D): CB 41.323 41.323 43.609 -2.286 RESID 29 (D): H 8.666 8.666 8.481 0.185 RESID 30 (V): N 116.978 116.978 113.343 3.635 RESID 30 (V): HA 4.644 4.644 4.540 0.104 RESID 30 (V): C 175.448 175.448 174.515 0.933 RESID 30 (V): CA 59.178 59.178 59.400 -0.222 RESID 30 (V): CB 35.124 35.124 35.391 -0.267 RESID 30 (V): H 7.784 7.784 8.641 -0.857 RESID 31 (Q): N 121.763 121.763 123.403 -1.640 RESID 31 (Q): HA 4.033 4.033 4.076 -0.043 RESID 31 (Q): C 176.620 176.620 175.394 1.226 RESID 31 (Q): CA 58.183 58.183 57.773 0.410 RESID 31 (Q): CB 28.042 28.042 27.941 0.101 RESID 31 (Q): H 8.515 8.515 8.673 -0.158 RESID 32 (D): N 121.199 121.199 120.232 0.967 RESID 32 (D): HA 4.975 4.975 4.488 0.487 RESID 32 (D): C 176.998 176.998 174.872 2.126 RESID 32 (D): CA 55.528 55.528 55.056 0.471 RESID 32 (D): CB 40.659 40.659 39.792 0.867 RESID 32 (D): H 9.134 9.134 8.363 0.771 RESID 33 (G): N 106.691 106.691 102.497 4.194 RESID 33 (G): C 171.453 171.453 171.802 -0.349 RESID 33 (G): CA 47.365 47.365 45.835 1.530 RESID 33 (G): H 8.104 8.104 8.040 0.064 RESID 34 (L): N 119.801 119.801 119.688 0.113 RESID 34 (L): HA 5.283 5.283 4.668 0.615 RESID 34 (L): C 174.568 174.568 174.073 0.495 RESID 34 (L): CA 53.568 53.568 55.224 -1.656 RESID 34 (L): CB 49.272 49.272 47.216 2.056 RESID 34 (L): H 8.491 8.491 8.076 0.415 RESID 35 (Q): N 121.349 121.349 122.610 -1.261 RESID 35 (Q): HA 5.217 5.217 5.576 -0.359 RESID 35 (Q): C 174.530 174.530 174.135 0.395 RESID 35 (Q): CA 54.764 54.764 54.000 0.764 RESID 35 (Q): CB 31.480 31.480 31.469 0.011 RESID 35 (Q): H 8.992 8.992 8.772 0.220 RESID 36 (L): N 126.882 126.882 127.252 -0.370 RESID 36 (L): HA 5.358 5.358 5.080 0.278 RESID 36 (L): C 174.519 174.519 175.892 -1.373 RESID 36 (L): CA 54.931 54.931 53.447 1.484 RESID 36 (L): CB 45.251 45.251 44.721 0.530 RESID 36 (L): H 9.826 9.826 8.396 1.430 RESID 37 (D): N 122.748 122.748 122.949 -0.201 RESID 37 (D): HA 5.449 5.449 4.857 0.592 RESID 37 (D): C 175.197 175.197 175.303 -0.106 RESID 37 (D): CA 53.379 53.379 53.455 -0.076 RESID 37 (D): CB 42.062 42.062 41.010 1.052 RESID 37 (D): H 8.556 8.556 8.235 0.321 RESID 38 (V): N 124.835 124.835 124.990 -0.155 RESID 38 (V): HA 4.141 4.141 3.791 0.350 RESID 38 (V): C 174.081 174.081 175.535 -1.454 RESID 38 (V): CA 60.442 60.442 62.029 -1.587 RESID 38 (V): CB 34.594 34.594 32.072 2.522 RESID 38 (V): H 9.495 9.495 8.699 0.796 RESID 39 (R): N 131.221 131.221 126.916 4.305 RESID 39 (R): HA 4.516 4.516 4.464 0.052 RESID 39 (R): C 174.144 174.144 175.626 -1.482 RESID 39 (R): CA 53.504 53.504 54.380 -0.876 RESID 39 (R): CB 28.119 28.119 28.910 -0.791 RESID 39 (R): H 9.046 9.046 8.162 0.884 RESID 40 (L): N 129.501 129.501 124.459 5.042 RESID 40 (L): HA 4.026 4.026 4.122 -0.096 RESID 40 (L): C 176.934 176.934 177.306 -0.372 RESID 40 (L): CA 57.863 57.863 57.139 0.723 RESID 40 (L): CB 43.748 43.748 42.556 1.192 RESID 40 (L): H 7.786 7.786 8.193 -0.407 RESID 41 (K): N 112.553 112.553 116.374 -3.821 RESID 41 (K): HA 4.694 4.694 4.515 0.179 RESID 41 (K): CA 54.179 54.179 55.254 -1.075 RESID 41 (K): CB 36.003 36.003 34.823 1.180 RESID 41 (K): H 8.313 8.313 7.617 0.696 RESID 42 (T): HA 3.860 3.860 4.079 -0.219 RESID 42 (T): C 174.883 174.883 174.438 0.445 RESID 42 (T): CA 66.494 66.494 65.274 1.220 RESID 42 (T): CB 68.508 68.508 68.891 -0.383 RESID 43 (D): N 114.795 114.795 118.524 -3.729 RESID 43 (D): HA 4.829 4.829 4.850 -0.021 RESID 43 (D): C 176.791 176.791 174.560 2.231 RESID 43 (D): CA 52.921 52.921 53.422 -0.501 RESID 43 (D): CB 42.070 42.070 41.512 0.558 RESID 43 (D): H 7.759 7.759 8.116 -0.357 RESID 44 (T): N 115.323 115.323 116.537 -1.214 RESID 44 (T): HA 5.303 5.303 4.883 0.420 RESID 44 (T): C 171.480 171.480 172.865 -1.385 RESID 44 (T): CA 62.732 62.732 61.606 1.126 RESID 44 (T): CB 72.378 72.378 71.957 0.421 RESID 44 (T): H 7.551 7.551 8.388 -0.837 RESID 45 (L): N 130.323 130.323 128.099 2.224 RESID 45 (L): HA 4.954 4.954 5.199 -0.245 RESID 45 (L): C 174.048 174.048 173.952 0.096 RESID 45 (L): CA 53.357 53.357 52.850 0.507 RESID 45 (L): CB 45.735 45.735 46.107 -0.372 RESID 45 (L): H 9.590 9.590 8.829 0.761 RESID 46 (L): N 127.468 127.468 126.023 1.445 RESID 46 (L): HA 5.150 5.150 5.479 -0.329 RESID 46 (L): C 173.309 173.309 174.883 -1.574 RESID 46 (L): CA 53.587 53.587 53.443 0.144 RESID 46 (L): CB 45.122 45.122 44.408 0.714 RESID 46 (L): H 9.673 9.673 9.189 0.484 RESID 47 (E): N 131.371 131.371 127.266 4.105 RESID 47 (E): HA 5.222 5.222 4.839 0.383 RESID 47 (E): C 173.970 173.970 175.248 -1.278 RESID 47 (E): CA 54.673 54.673 56.368 -1.695 RESID 47 (E): CB 31.910 31.910 30.934 0.976 RESID 47 (E): H 9.400 9.400 8.721 0.679 RESID 48 (L): N 129.742 129.742 126.867 2.875 RESID 48 (L): HA 4.987 4.987 4.508 0.479 RESID 48 (L): C 174.115 174.115 174.668 -0.553 RESID 48 (L): CA 54.673 54.673 54.088 0.585 RESID 48 (L): CB 45.638 45.638 44.933 0.705 RESID 48 (L): H 9.433 9.433 8.165 1.268 RESID 49 (H): N 126.356 126.356 121.758 4.598 RESID 49 (H): HA 5.420 5.420 5.735 -0.315 RESID 49 (H): C 174.293 174.293 174.330 -0.037 RESID 49 (H): CA 55.626 55.626 53.591 2.035 RESID 49 (H): CB 33.850 33.850 32.836 1.014 RESID 49 (H): H 9.575 9.575 8.439 1.136 RESID 50 (I): N 123.679 123.679 124.285 -0.606 RESID 50 (I): HA 5.246 5.246 4.497 0.749 RESID 50 (I): C 175.021 175.021 173.590 1.431 RESID 50 (I): CA 60.592 60.592 58.974 1.618 RESID 50 (I): CB 40.771 40.771 40.516 0.256 RESID 50 (I): H 8.991 8.991 8.587 0.404 RESID 51 (Y): N 126.281 126.281 124.587 1.694 RESID 51 (Y): HA 5.471 5.471 5.235 0.236 RESID 51 (Y): C 171.145 171.145 173.416 -2.271 RESID 51 (Y): CA 55.612 55.612 55.473 0.139 RESID 51 (Y): CB 41.121 41.121 40.465 0.656 RESID 51 (Y): H 9.189 9.189 7.488 1.701 RESID 52 (Y): N 120.025 120.025 125.532 -5.507 RESID 52 (Y): HA 3.807 3.807 4.085 -0.278 RESID 52 (Y): C 173.874 173.874 174.159 -0.285 RESID 52 (Y): CA 56.962 56.962 58.169 -1.207 RESID 52 (Y): CB 39.544 39.544 39.121 0.423 RESID 52 (Y): H 7.985 7.985 8.617 -0.632 RESID 53 (D): N 127.411 127.411 122.706 4.705 RESID 53 (D): HA 4.693 4.693 4.716 -0.023 RESID 53 (D): C 175.962 175.962 175.392 0.570 RESID 53 (D): CA 52.977 52.977 51.636 1.341 RESID 53 (D): CB 43.028 43.028 43.560 -0.532 RESID 53 (D): H 7.449 7.449 7.802 -0.353 RESID 54 (H): N 124.486 124.486 122.799 1.687 RESID 54 (H): HA 3.979 3.979 4.361 -0.382 RESID 54 (H): C 175.406 175.406 174.857 0.549 RESID 54 (H): CA 58.617 58.617 56.524 2.093 RESID 54 (H): CB 31.417 31.417 28.970 2.447 RESID 54 (H): H 8.512 8.512 8.561 -0.049 RESID 55 (V): N 120.625 120.625 120.136 0.489 RESID 55 (V): HA 3.536 3.536 3.713 -0.177 RESID 55 (V): C 177.379 177.379 176.465 0.914 RESID 55 (V): CA 65.174 65.174 65.924 -0.750 RESID 55 (V): CB 31.274 31.274 32.269 -0.995 RESID 55 (V): H 8.397 8.397 7.836 0.561 RESID 56 (Y): N 115.771 115.771 116.534 -0.763 RESID 56 (Y): HA 4.266 4.266 4.600 -0.334 RESID 56 (Y): C 174.645 174.645 174.609 0.036 RESID 56 (Y): CA 58.726 58.726 57.691 1.035 RESID 56 (Y): CB 39.566 39.566 39.233 0.333 RESID 56 (Y): H 7.641 7.641 7.597 0.044 RESID 57 (H): N 116.177 116.177 115.148 1.029 RESID 57 (H): HA 3.747 3.747 4.103 -0.356 RESID 57 (H): C 172.860 172.860 173.902 -1.042 RESID 57 (H): CA 56.648 56.648 57.480 -0.833 RESID 57 (H): CB 25.302 25.302 26.698 -1.396 RESID 57 (H): H 7.764 7.764 7.422 0.342 RESID 58 (V): N 104.729 104.729 112.500 -7.771 RESID 58 (V): HA 4.700 4.700 4.382 0.318 RESID 58 (V): CA 56.332 56.332 58.399 -2.067 RESID 58 (V): CB 34.213 34.213 34.077 0.136 RESID 58 (V): H 6.310 6.310 7.217 -0.907 RESID 59 (P): HA 4.345 4.345 4.105 0.240 RESID 59 (P): C 174.254 174.254 175.338 -1.084 RESID 59 (P): CA 61.590 61.590 61.586 0.004 RESID 59 (P): CB 29.776 29.776 31.187 -1.411 RESID 60 (S): N 116.530 116.530 113.827 2.703 RESID 60 (S): HA 4.899 4.899 4.581 0.318 RESID 60 (S): CA 57.691 57.691 56.667 1.024 RESID 60 (S): CB 66.483 66.483 66.072 0.411 RESID 60 (S): H 8.854 8.854 7.518 1.336 RESID 61 (I): HA 5.704 5.704 4.594 1.110 RESID 61 (I): C 176.160 176.160 173.914 2.246 RESID 61 (I): CA 59.918 59.918 60.970 -1.052 RESID 61 (I): CB 42.789 42.789 42.507 0.283 RESID 62 (K): N 123.794 123.794 126.296 -2.502 RESID 62 (K): HA 5.694 5.694 4.509 1.185 RESID 62 (K): C 174.598 174.598 174.180 0.418 RESID 62 (K): CA 54.508 54.508 56.052 -1.544 RESID 62 (K): CB 35.703 35.703 35.268 0.435 RESID 62 (K): H 9.011 9.011 8.633 0.378 RESID 63 (F): N 116.267 116.267 122.660 -6.393 RESID 63 (F): HA 6.313 6.313 5.300 1.013 RESID 63 (F): C 173.139 173.139 173.535 -0.396 RESID 63 (F): CA 56.593 56.593 55.346 1.247 RESID 63 (F): CB 42.941 42.941 42.581 0.360 RESID 63 (F): H 9.776 9.776 7.552 2.224 RESID 64 (R): N 116.428 116.428 117.729 -1.301 RESID 64 (R): HA 4.781 4.781 4.875 -0.094 RESID 64 (R): C 173.867 173.867 174.404 -0.537 RESID 64 (R): CA 55.757 55.757 55.030 0.727 RESID 64 (R): CB 35.068 35.068 34.659 0.409 RESID 64 (R): H 9.257 9.257 8.749 0.508 RESID 65 (L): N 121.826 121.826 121.744 0.082 RESID 65 (L): HA 5.449 5.449 4.727 0.722 RESID 65 (L): C 174.002 174.002 176.371 -2.369 RESID 65 (L): CA 53.826 53.826 54.555 -0.729 RESID 65 (L): CB 46.672 46.672 43.803 2.869 RESID 65 (L): H 9.041 9.041 8.681 0.360 RESID 66 (W): N 120.671 120.671 122.196 -1.525 RESID 66 (W): HA 5.323 5.323 5.187 0.136 RESID 66 (W): C 175.763 175.763 175.337 0.426 RESID 66 (W): CA 55.082 55.082 56.589 -1.507 RESID 66 (W): CB 33.171 33.171 33.671 -0.500 RESID 66 (W): H 9.366 9.366 9.175 0.191 RESID 67 (S): N 117.273 117.273 117.720 -0.447 RESID 67 (S): HA 5.297 5.297 5.042 0.255 RESID 67 (S): C 174.327 174.327 174.473 -0.146 RESID 67 (S): CA 56.883 56.883 56.829 0.054 RESID 67 (S): CB 65.230 65.230 63.665 1.565 RESID 67 (S): H 9.750 9.750 9.430 0.320 RESID 68 (L): N 126.002 126.002 130.404 -4.402 RESID 68 (L): HA 4.758 4.758 4.488 0.270 RESID 68 (L): C 176.022 176.022 176.348 -0.326 RESID 68 (L): CA 54.379 54.379 55.843 -1.464 RESID 68 (L): CB 43.371 43.371 42.513 0.858 RESID 68 (L): H 8.119 8.119 8.160 -0.041 RESID 69 (D): N 124.828 124.828 126.499 -1.671 RESID 69 (D): HA 4.781 4.781 4.929 -0.148 RESID 69 (D): C 176.396 176.396 175.927 0.469 RESID 69 (D): CA 54.383 54.383 53.578 0.805 RESID 69 (D): CB 41.992 41.992 42.685 -0.693 RESID 69 (D): H 8.572 8.572 7.964 0.608 RESID 70 (T): N 114.913 114.913 115.649 -0.736 RESID 70 (T): HA 4.531 4.531 4.517 0.014 RESID 70 (T): C 174.451 174.451 174.599 -0.148 RESID 70 (T): CA 61.742 61.742 62.238 -0.496 RESID 70 (T): CB 69.950 69.950 68.661 1.289 RESID 70 (T): H 8.403 8.403 8.520 -0.117 RESID 71 (E): N 123.605 123.605 121.716 1.889 RESID 71 (E): HA 4.241 4.241 4.069 0.172 RESID 71 (E): C 176.451 176.451 177.300 -0.849 RESID 71 (E): CA 57.207 57.207 58.953 -1.746 RESID 71 (E): CB 30.410 30.410 29.681 0.729 RESID 71 (E): H 8.542 8.542 8.596 -0.054 RESID 72 (E): N 119.641 119.641 117.160 2.481 RESID 72 (E): HA 4.111 4.111 4.381 -0.270 RESID 72 (E): C 175.577 175.577 175.497 0.080 RESID 72 (E): CA 57.097 57.097 55.880 1.217 RESID 72 (E): CB 29.343 29.343 30.057 -0.714 RESID 72 (E): H 8.503 8.503 8.111 0.392 RESID 73 (D): N 117.882 117.882 119.489 -1.607 RESID 73 (D): HA 4.571 4.571 4.375 0.196 RESID 73 (D): C 176.077 176.077 175.536 0.541 RESID 73 (D): CA 54.494 54.494 55.097 -0.603 RESID 73 (D): CB 40.938 40.938 39.502 1.435 RESID 73 (D): H 8.228 8.228 8.407 -0.179 RESID 74 (I): N 120.809 120.809 112.494 8.315 RESID 74 (I): HA 4.209 4.209 4.293 -0.084 RESID 74 (I): C 175.939 175.939 175.892 0.047 RESID 74 (I): CA 61.326 61.326 60.345 0.981 RESID 74 (I): CB 38.669 38.669 38.489 0.180 RESID 74 (I): H 8.089 8.089 8.093 -0.004 RESID 75 (S): N 119.402 119.402 115.223 4.179 RESID 75 (S): HA 4.652 4.652 4.214 0.438 RESID 75 (S): C 174.313 174.313 174.250 0.063 RESID 75 (S): CA 58.778 58.778 58.789 -0.011 RESID 75 (S): CB 63.860 63.860 63.068 0.792 RESID 75 (S): H 8.449 8.449 8.272 0.177 RESID 76 (S): N 118.644 118.644 115.541 3.103 RESID 76 (S): HA 4.588 4.588 4.533 0.055 RESID 76 (S): C 173.094 173.094 173.237 -0.143 RESID 76 (S): CA 57.772 57.772 58.151 -0.379 RESID 76 (S): CB 64.461 64.461 64.242 0.219 RESID 76 (S): H 8.280 8.280 7.708 0.572 RESID 77 (L): N 123.896 123.896 114.747 9.149 RESID 77 (L): HA 4.998 4.998 5.023 -0.025 RESID 77 (L): C 177.081 177.081 175.249 1.832 RESID 77 (L): CA 55.008 55.008 54.575 0.432 RESID 77 (L): CB 44.021 44.021 45.298 -1.277 RESID 77 (L): H 7.981 7.981 8.190 -0.209 RESID 78 (R): N 123.195 123.195 120.801 2.394 RESID 78 (R): HA 4.959 4.959 4.823 0.136 RESID 78 (R): C 174.994 174.994 174.564 0.430 RESID 78 (R): CA 54.664 54.664 54.950 -0.286 RESID 78 (R): CB 33.280 33.280 32.928 0.352 RESID 78 (R): H 9.013 9.013 8.154 0.859 RESID 79 (L): N 128.388 128.388 126.725 1.663 RESID 79 (L): HA 3.778 3.778 3.963 -0.185 RESID 79 (L): C 177.216 177.216 175.437 1.779 RESID 79 (L): CA 56.049 56.049 55.341 0.708 RESID 79 (L): CB 42.285 42.285 41.751 0.534 RESID 79 (L): H 8.807 8.807 8.551 0.256 RESID 80 (L): N 127.521 127.521 127.077 0.444 RESID 80 (L): HA 4.563 4.563 4.522 0.041 RESID 80 (L): C 176.354 176.354 176.207 0.147 RESID 80 (L): CA 54.161 54.161 54.156 0.005 RESID 80 (L): CB 43.410 43.410 43.469 -0.059 RESID 80 (L): H 8.478 8.478 8.299 0.179 RESID 81 (T): N 121.108 121.108 115.864 5.244 RESID 81 (T): HA 4.391 4.391 4.623 -0.232 RESID 81 (T): C 173.678 173.678 173.624 0.054 RESID 81 (T): CA 61.112 61.112 62.095 -0.983 RESID 81 (T): CB 68.941 68.941 68.945 -0.004 RESID 81 (T): H 8.735 8.735 8.111 0.624 RESID 82 (L): N 125.276 125.276 123.443 1.833 RESID 82 (L): HA 4.771 4.771 5.019 -0.248 RESID 82 (L): C 177.192 177.192 175.217 1.975 RESID 82 (L): CA 53.414 53.414 53.043 0.371 RESID 82 (L): CB 44.525 44.525 44.897 -0.372 RESID 82 (L): H 7.985 7.985 8.070 -0.085 RESID 83 (S): N 118.590 118.590 115.226 3.364 RESID 83 (S): HA 4.591 4.591 4.381 0.210 RESID 83 (S): C 174.317 174.317 175.217 -0.900 RESID 83 (S): CA 57.202 57.202 58.788 -1.586 RESID 83 (S): CB 65.345 65.345 63.893 1.452 RESID 83 (S): H 9.214 9.214 8.602 0.612 RESID 84 (D): N 121.149 121.149 119.679 1.470 RESID 84 (D): HA 4.343 4.343 4.532 -0.189 RESID 84 (D): C 178.027 178.027 178.068 -0.041 RESID 84 (D): CA 58.791 58.791 57.058 1.733 RESID 84 (D): CB 41.986 41.986 40.311 1.675 RESID 84 (D): H 9.014 9.014 8.763 0.251 RESID 85 (S): N 111.874 111.874 115.523 -3.649 RESID 85 (S): HA 4.110 4.110 4.244 -0.134 RESID 85 (S): C 177.696 177.696 175.899 1.797 RESID 85 (S): CA 61.560 61.560 60.954 0.606 RESID 85 (S): CB 62.355 62.355 62.918 -0.563 RESID 85 (S): H 8.467 8.467 8.300 0.167 RESID 86 (E): N 122.948 122.948 118.925 4.023 RESID 86 (E): HA 4.077 4.077 4.231 -0.154 RESID 86 (E): C 180.335 180.335 177.916 2.419 RESID 86 (E): CA 59.036 59.036 58.514 0.522 RESID 86 (E): CB 30.819 30.819 29.644 1.175 RESID 86 (E): H 7.660 7.660 8.281 -0.621 RESID 87 (L): N 122.341 122.341 120.828 1.513 RESID 87 (L): HA 3.883 3.883 4.278 -0.395 RESID 87 (L): C 178.818 178.818 178.132 0.686 RESID 87 (L): CA 58.074 58.074 56.741 1.333 RESID 87 (L): CB 42.371 42.371 42.155 0.216 RESID 87 (L): H 8.878 8.878 7.469 1.409 RESID 88 (R): N 115.874 115.874 119.708 -3.834 RESID 88 (R): HA 4.126 4.126 3.862 0.264 RESID 88 (R): C 176.552 176.552 177.561 -1.009 RESID 88 (R): CA 58.720 58.720 58.589 0.131 RESID 88 (R): CB 29.785 29.785 29.467 0.318 RESID 88 (R): H 7.956 7.956 8.405 -0.449 RESID 89 (S): N 112.295 112.295 113.214 -0.919 RESID 89 (S): HA 4.565 4.565 4.239 0.326 RESID 89 (S): C 174.817 174.817 175.769 -0.952 RESID 89 (S): CA 60.043 60.043 60.624 -0.581 RESID 89 (S): CB 63.858 63.858 63.242 0.616 RESID 89 (S): H 7.481 7.481 7.591 -0.110 RESID 90 (I): N 116.577 116.577 114.176 2.401 RESID 90 (I): HA 4.438 4.438 4.301 0.137 RESID 90 (I): C 174.636 174.636 175.567 -0.931 RESID 90 (I): CA 62.262 62.262 61.502 0.760 RESID 90 (I): CB 40.609 40.609 38.949 1.660 RESID 90 (I): H 7.372 7.372 7.809 -0.437 RESID 91 (L): N 119.723 119.723 120.082 -0.359 RESID 91 (L): HA 4.641 4.641 4.308 0.333 RESID 91 (L): C 175.178 175.178 175.422 -0.244 RESID 91 (L): CA 52.813 52.813 54.136 -1.323 RESID 91 (L): CB 43.673 43.673 43.529 0.144 RESID 91 (L): H 7.900 7.900 7.452 0.448 RESID 92 (N): N 119.687 119.687 116.849 2.838 RESID 92 (N): HA 4.983 4.983 4.882 0.101 RESID 92 (N): C 174.978 174.978 174.469 0.509 RESID 92 (N): CA 51.371 51.371 52.374 -1.004 RESID 92 (N): CB 37.731 37.731 39.792 -2.061 RESID 92 (N): H 8.916 8.916 8.374 0.542 RESID 93 (L): N 121.052 121.052 124.328 -3.276 RESID 93 (L): HA 3.946 3.946 4.377 -0.431 RESID 93 (L): C 177.367 177.367 178.566 -1.199 RESID 93 (L): CA 57.051 57.051 57.010 0.041 RESID 93 (L): CB 42.772 42.772 41.555 1.217 RESID 93 (L): H 8.172 8.172 8.615 -0.443 RESID 94 (G): N 105.340 105.340 107.912 -2.572 RESID 94 (G): C 176.133 176.133 175.670 0.463 RESID 94 (G): CA 47.349 47.349 47.313 0.036 RESID 94 (G): H 8.281 8.281 8.222 0.059 RESID 95 (T): N 117.040 117.040 117.719 -0.679 RESID 95 (T): HA 4.242 4.242 4.503 -0.261 RESID 95 (T): C 175.349 175.349 175.461 -0.112 RESID 95 (T): CA 61.859 61.859 61.318 0.541 RESID 95 (T): CB 68.399 68.399 69.920 -1.521 RESID 95 (T): H 8.419 8.419 8.024 0.395 RESID 96 (F): N 122.590 122.590 122.075 0.515 RESID 96 (F): HA 4.722 4.722 4.491 0.231 RESID 96 (F): C 174.704 174.704 175.597 -0.893 RESID 96 (F): CA 58.599 58.599 59.511 -0.912 RESID 96 (F): CB 39.149 39.149 40.070 -0.921 RESID 96 (F): H 8.517 8.517 8.770 -0.253 RESID 97 (S): N 114.201 114.201 113.099 1.102 RESID 97 (S): HA 4.859 4.859 4.903 -0.044 RESID 97 (S): C 173.002 173.002 172.631 0.371 RESID 97 (S): CA 57.346 57.346 58.100 -0.754 RESID 97 (S): CB 65.739 65.739 66.380 -0.642 RESID 97 (S): H 9.129 9.129 8.637 0.492 RESID 98 (V): N 120.191 120.191 118.421 1.770 RESID 98 (V): HA 5.519 5.519 4.536 0.983 RESID 98 (V): C 175.574 175.574 174.145 1.429 RESID 98 (V): CA 59.390 59.390 60.385 -0.995 RESID 98 (V): CB 35.426 35.426 35.355 0.071 RESID 98 (V): H 8.655 8.655 8.491 0.164 RESID 99 (T): N 120.623 120.623 119.812 0.811 RESID 99 (T): HA 4.729 4.729 4.725 0.004 RESID 99 (T): C 172.605 172.605 172.218 0.387 RESID 99 (T): CA 61.114 61.114 61.502 -0.388 RESID 99 (T): CB 71.850 71.850 71.105 0.745 RESID 99 (T): H 8.997 8.997 8.732 0.265 RESID 100 (L): N 127.613 127.613 128.791 -1.178 RESID 100 (L): HA 4.949 4.949 5.202 -0.253 RESID 100 (L): C 176.666 176.666 176.099 0.567 RESID 100 (L): CA 54.689 54.689 53.707 0.982 RESID 100 (L): CB 43.166 43.166 43.483 -0.317 RESID 100 (L): H 8.766 8.766 8.510 0.256 RESID 101 (S): N 119.771 119.771 122.748 -2.977 RESID 101 (S): HA 4.749 4.749 4.809 -0.060 RESID 101 (S): C 173.477 173.477 173.310 0.167 RESID 101 (S): CA 57.514 57.514 56.270 1.244 RESID 101 (S): CB 65.024 65.024 65.039 -0.015 RESID 101 (S): H 8.926 8.926 8.867 0.059 RESID 102 (T): N 117.853 117.853 122.892 -5.039 RESID 102 (T): HA 4.618 4.618 4.930 -0.312 RESID 102 (T): C 174.020 174.020 174.084 -0.064 RESID 102 (T): CA 61.991 61.991 61.650 0.341 RESID 102 (T): CB 69.972 69.972 71.389 -1.417 RESID 102 (T): H 8.409 8.409 8.560 -0.151 RESID 103 (D): N 125.295 125.295 122.587 2.708 RESID 103 (D): HA 4.708 4.708 4.866 -0.158 RESID 103 (D): C 176.908 176.908 178.209 -1.301 RESID 103 (D): CA 53.559 53.559 53.319 0.240 RESID 103 (D): CB 42.245 42.245 42.637 -0.392 RESID 103 (D): H 8.598 8.598 8.429 0.169 RESID 104 (M): N 122.470 122.470 121.880 0.590 RESID 104 (M): HA 4.270 4.270 4.280 -0.010 RESID 104 (M): C 177.354 177.354 176.566 0.788 RESID 104 (M): CA 57.300 57.300 57.634 -0.334 RESID 104 (M): CB 32.108 32.108 32.626 -0.518 RESID 104 (M): H 8.719 8.719 8.670 0.049 RESID 105 (E): N 118.752 118.752 118.317 0.435 RESID 105 (E): HA 4.236 4.236 4.230 0.006 RESID 105 (E): C 177.172 177.172 176.935 0.237 RESID 105 (E): CA 57.729 57.729 56.151 1.578 RESID 105 (E): CB 29.776 29.776 30.228 -0.452 RESID 105 (E): H 8.306 8.306 8.052 0.254 RESID 106 (M): N 116.736 116.736 115.486 1.250 RESID 106 (M): HA 4.329 4.329 4.085 0.244 RESID 106 (M): C 176.319 176.319 174.740 1.579 RESID 106 (M): CA 55.514 55.514 56.242 -0.728 RESID 106 (M): CB 31.566 31.566 32.137 -0.571 RESID 106 (M): H 8.206 8.206 8.015 0.191 RESID 107 (K): N 117.661 117.661 116.173 1.488 RESID 107 (K): HA 4.086 4.086 4.304 -0.218 RESID 107 (K): C 176.049 176.049 175.575 0.474 RESID 107 (K): CA 57.100 57.100 56.656 0.444 RESID 107 (K): CB 30.890 30.890 32.816 -1.925 RESID 107 (K): H 8.382 8.382 8.153 0.229 RESID 108 (S): N 113.019 113.019 115.020 -2.001 RESID 108 (S): HA 4.566 4.566 4.473 0.093 RESID 108 (S): C 172.969 172.969 172.290 0.679 RESID 108 (S): CA 56.997 56.997 57.165 -0.168 RESID 108 (S): CB 65.035 65.035 65.139 -0.104 RESID 108 (S): H 7.892 7.892 7.621 0.271 RESID 109 (V): N 121.915 121.915 123.085 -1.170 RESID 109 (V): HA 4.402 4.402 4.981 -0.579 RESID 109 (V): C 174.706 174.706 173.031 1.675 RESID 109 (V): CA 61.974 61.974 60.184 1.790 RESID 109 (V): CB 33.080 33.080 35.288 -2.208 RESID 109 (V): H 7.878 7.878 7.880 -0.002 RESID 110 (Y): N 122.247 122.247 120.707 1.540 RESID 110 (Y): HA 4.336 4.336 4.810 -0.474 RESID 110 (Y): C 173.915 173.915 174.128 -0.213 RESID 110 (Y): CA 57.263 57.263 55.346 1.917 RESID 110 (Y): CB 43.222 43.222 40.654 2.568 RESID 110 (Y): H 8.317 8.317 8.440 -0.123 RESID 111 (Y): N 117.096 117.096 119.108 -2.012 RESID 111 (Y): HA 4.869 4.869 4.710 0.159 RESID 111 (Y): C 175.418 175.418 174.762 0.656 RESID 111 (Y): CA 57.183 57.183 56.806 0.376 RESID 111 (Y): CB 38.681 38.681 37.057 1.624 RESID 111 (Y): H 8.690 8.690 8.507 0.183 RESID 112 (Y): N 120.208 120.208 122.075 -1.867 RESID 112 (Y): HA 4.939 4.939 4.743 0.196 RESID 112 (Y): C 176.674 176.674 176.685 -0.011 RESID 112 (Y): CA 57.567 57.567 58.563 -0.996 RESID 112 (Y): CB 39.924 39.924 37.202 2.722 RESID 112 (Y): H 9.374 9.374 9.156 0.218 RESID 113 (I): N 121.490 121.490 125.446 -3.956 RESID 113 (I): HA 4.821 4.821 3.964 0.857 RESID 113 (I): C 176.329 176.329 175.984 0.345 RESID 113 (I): CA 60.039 60.039 62.281 -2.242 RESID 113 (I): CB 36.965 36.965 38.409 -1.444 RESID 113 (I): H 8.076 8.076 8.102 -0.026 RESID 114 (N): N 129.212 129.212 126.135 3.077 RESID 114 (N): HA 4.701 4.701 4.640 0.061 RESID 114 (N): C 175.914 175.914 174.921 0.993 RESID 114 (N): CA 55.022 55.022 54.586 0.436 RESID 114 (N): CB 38.549 38.549 38.405 0.144 RESID 114 (N): H 8.959 8.959 8.272 0.687 RESID 115 (N): N 121.613 121.613 121.337 0.276 RESID 115 (N): HA 4.869 4.869 4.921 -0.052 RESID 115 (N): C 178.040 178.040 176.328 1.712 RESID 115 (N): CA 52.780 52.780 54.372 -1.592 RESID 115 (N): CB 39.096 39.096 39.017 0.078 RESID 115 (N): H 8.464 8.464 8.437 0.027 RESID 116 (C): N 120.777 120.777 117.434 3.343 RESID 116 (C): HA 3.744 3.744 3.847 -0.103 RESID 116 (C): C 174.635 174.635 174.235 0.400 RESID 116 (C): CA 60.087 60.087 60.322 -0.235 RESID 116 (C): CB 27.456 27.456 27.089 0.367 RESID 116 (C): H 8.256 8.256 8.292 -0.036 RESID 117 (D): N 119.926 119.926 120.588 -0.662 RESID 117 (D): HA 4.899 4.899 4.667 0.232 RESID 117 (D): C 176.225 176.225 176.498 -0.273 RESID 117 (D): CA 53.410 53.410 54.713 -1.303 RESID 117 (D): CB 40.174 40.174 39.687 0.487 RESID 117 (D): H 8.420 8.420 8.224 0.196 RESID 118 (T): N 116.185 116.185 116.384 -0.199 RESID 118 (T): HA 4.315 4.315 4.293 0.022 RESID 118 (T): C 175.349 175.349 175.722 -0.373 RESID 118 (T): CA 66.029 66.029 67.631 -1.602 RESID 118 (T): CB 69.654 69.654 69.507 0.147 RESID 118 (T): H 7.712 7.712 8.126 -0.414 RESID 119 (D): N 120.938 120.938 121.005 -0.067 RESID 119 (D): HA 4.533 4.533 4.791 -0.258 RESID 119 (D): C 177.991 177.991 177.258 0.733 RESID 119 (D): CA 56.906 56.906 57.150 -0.244 RESID 119 (D): CB 40.937 40.937 40.215 0.722 RESID 119 (D): H 8.730 8.730 8.790 -0.060 RESID 120 (A): N 122.818 122.818 119.613 3.205 RESID 120 (A): HA 4.178 4.178 4.242 -0.064 RESID 120 (A): C 178.787 178.787 178.541 0.246 RESID 120 (A): CA 53.891 53.891 54.018 -0.127 RESID 120 (A): CB 18.471 18.471 18.816 -0.344 RESID 120 (A): H 8.033 8.033 8.565 -0.532 RESID 121 (N): N 116.085 116.085 117.022 -0.937 RESID 121 (N): HA 4.634 4.634 4.783 -0.149 RESID 121 (N): C 176.235 176.235 177.702 -1.467 RESID 121 (N): CA 54.496 54.496 54.344 0.152 RESID 121 (N): CB 38.889 38.889 39.036 -0.147 RESID 121 (N): H 8.128 8.128 8.062 0.066 RESID 122 (V): N 117.803 117.803 119.388 -1.585 RESID 122 (V): HA 3.962 3.962 3.691 0.271 RESID 122 (V): C 176.973 176.973 176.672 0.301 RESID 122 (V): CA 63.916 63.916 65.675 -1.759 RESID 122 (V): CB 32.895 32.895 32.103 0.792 RESID 122 (V): H 8.262 8.262 8.321 -0.059 RESID 123 (G): N 110.472 110.472 103.661 6.811 RESID 123 (G): C 174.107 174.107 173.408 0.699 RESID 123 (G): CA 45.401 45.401 44.946 0.455 RESID 123 (G): H 8.172 8.172 7.481 0.691 RESID 124 (S): N 113.065 113.065 117.516 -4.451 RESID 124 (S): HA 4.529 4.529 4.832 -0.303 RESID 124 (S): C 174.664 174.664 173.871 0.793 RESID 124 (S): CA 58.981 58.981 57.429 1.552 RESID 124 (S): CB 64.492 64.492 63.903 0.589 RESID 124 (S): H 8.139 8.139 8.551 -0.412 RESID 125 (D): N 121.312 121.312 122.146 -0.834 RESID 125 (D): HA 4.707 4.707 4.521 0.186 RESID 125 (D): C 177.029 177.029 176.128 0.901 RESID 125 (D): CA 54.232 54.232 54.372 -0.140 RESID 125 (D): CB 40.878 40.878 39.635 1.243 RESID 125 (D): H 8.146 8.146 8.137 0.009 RESID 126 (V): N 123.444 123.444 122.648 0.796 RESID 126 (V): HA 3.826 3.826 4.259 -0.433 RESID 126 (V): C 177.304 177.304 177.135 0.169 RESID 126 (V): CA 65.899 65.899 63.426 2.473 RESID 126 (V): CB 32.222 32.222 32.334 -0.112 RESID 126 (V): H 8.474 8.474 8.044 0.430 RESID 127 (E): N 120.874 120.874 120.342 0.532 RESID 127 (E): HA 3.933 3.933 4.310 -0.377 RESID 127 (E): CA 58.660 58.660 59.059 -0.400 RESID 127 (E): CB 29.080 29.080 29.798 -0.718 RESID 127 (E): H 8.504 8.504 8.580 -0.076 RESID 128 (H): HA 4.749 4.749 4.865 -0.116 RESID 128 (H): C 174.898 174.898 175.162 -0.264 RESID 128 (H): CA 56.448 56.448 54.848 1.600 RESID 128 (H): CB 29.045 29.045 29.403 -0.358 RESID 129 (Y): N 122.615 122.615 122.096 0.519 RESID 129 (Y): HA 4.000 4.000 4.480 -0.480 RESID 129 (Y): C 178.544 178.544 176.889 1.655 RESID 129 (Y): CA 62.108 62.108 61.238 0.870 RESID 129 (Y): CB 39.542 39.542 39.203 0.339 RESID 129 (Y): H 8.118 8.118 8.016 0.102 RESID 130 (L): N 116.037 116.037 117.655 -1.618 RESID 130 (L): HA 4.349 4.349 4.498 -0.149 RESID 130 (L): C 179.368 179.368 178.941 0.427 RESID 130 (L): CA 58.816 58.816 57.397 1.419 RESID 130 (L): CB 41.369 41.369 41.017 0.352 RESID 130 (L): H 9.092 9.092 8.541 0.551 RESID 131 (T): N 113.629 113.629 109.017 4.612 RESID 131 (T): HA 4.007 4.007 4.252 -0.245 RESID 131 (T): C 177.255 177.255 176.389 0.866 RESID 131 (T): CA 66.505 66.505 64.676 1.829 RESID 131 (T): CB 68.052 68.052 68.416 -0.364 RESID 131 (T): H 8.129 8.129 8.006 0.123 RESID 132 (R): N 124.720 124.720 122.098 2.622 RESID 132 (R): HA 4.116 4.116 4.338 -0.222 RESID 132 (R): C 178.921 178.921 177.684 1.237 RESID 132 (R): CA 60.037 60.037 58.150 1.887 RESID 132 (R): CB 30.274 30.274 30.402 -0.128 RESID 132 (R): H 8.187 8.187 7.836 0.351 RESID 133 (W): N 120.307 120.307 121.253 -0.946 RESID 133 (W): HA 4.227 4.227 4.374 -0.147 RESID 133 (W): C 177.823 177.823 178.204 -0.381 RESID 133 (W): CA 62.470 62.470 61.570 0.900 RESID 133 (W): CB 28.755 28.755 29.398 -0.643 RESID 133 (W): H 9.167 9.167 8.668 0.499 RESID 134 (I): N 117.595 117.595 118.579 -0.984 RESID 134 (I): HA 3.583 3.583 3.424 0.159 RESID 134 (I): C 176.333 176.333 177.378 -1.045 RESID 134 (I): CA 60.708 60.708 64.178 -3.470 RESID 134 (I): CB 37.133 37.133 37.749 -0.616 RESID 134 (I): H 9.000 9.000 7.771 1.229 RESID 135 (S): N 116.548 116.548 112.728 3.820 RESID 135 (S): HA 3.931 3.931 4.109 -0.178 RESID 135 (S): C 174.339 174.339 174.911 -0.572 RESID 135 (S): CA 62.535 62.535 59.890 2.645 RESID 135 (S): CB 62.820 62.820 62.484 0.336 RESID 135 (S): H 7.592 7.592 7.741 -0.149 RESID 136 (L): N 119.693 119.693 120.064 -0.371 RESID 136 (L): HA 4.197 4.197 4.242 -0.045 RESID 136 (L): C 178.376 178.376 177.862 0.514 RESID 136 (L): CA 57.116 57.116 56.969 0.147 RESID 136 (L): CB 42.988 42.988 42.722 0.266 RESID 136 (L): H 7.247 7.247 7.554 -0.307 RESID 137 (Y): N 116.295 116.295 117.101 -0.806 RESID 137 (Y): HA 3.644 3.644 4.056 -0.412 RESID 137 (Y): C 178.142 178.142 177.641 0.501 RESID 137 (Y): CA 61.396 61.396 58.672 2.724 RESID 137 (Y): CB 37.907 37.907 37.771 0.136 RESID 137 (Y): H 8.057 8.057 8.003 0.054 RESID 138 (I): N 117.755 117.755 121.272 -3.517 RESID 138 (I): HA 3.818 3.818 2.845 0.973 RESID 138 (I): C 176.943 176.943 177.107 -0.164 RESID 138 (I): CA 61.684 61.684 62.383 -0.700 RESID 138 (I): CB 36.768 36.768 36.613 0.155 RESID 138 (I): H 8.371 8.371 7.598 0.773 RESID 139 (R): N 118.103 118.103 118.175 -0.072 RESID 139 (R): HA 4.075 4.075 4.184 -0.109 RESID 139 (R): C 176.776 176.776 177.718 -0.942 RESID 139 (R): CA 57.529 57.529 58.714 -1.185 RESID 139 (R): CB 29.841 29.841 29.770 0.071 RESID 139 (R): H 6.762 6.762 7.846 -1.084 RESID 140 (I): N 117.603 117.603 117.872 -0.269 RESID 140 (I): HA 3.771 3.771 3.851 -0.080 RESID 140 (I): C 176.448 176.448 176.335 0.113 RESID 140 (I): CA 63.370 63.370 63.796 -0.426 RESID 140 (I): CB 38.819 38.819 37.730 1.089 RESID 140 (I): H 7.056 7.056 8.149 -1.093 RESID 141 (F): N 114.969 114.969 116.249 -1.280 RESID 141 (F): HA 4.394 4.394 4.551 -0.157 RESID 141 (F): C 175.503 175.503 174.849 0.654 RESID 141 (F): CA 58.126 58.126 58.392 -0.266 RESID 141 (F): CB 40.438 40.438 41.703 -1.265 RESID 141 (F): H 7.287 7.287 7.813 -0.526 RESID 142 (D): N 116.492 116.492 117.809 -1.317 RESID 142 (D): HA 4.745 4.745 4.848 -0.103 RESID 142 (D): C 175.131 175.131 175.840 -0.709 RESID 142 (D): CA 54.013 54.013 53.603 0.410 RESID 142 (D): CB 42.996 42.996 41.950 1.046 RESID 142 (D): H 7.697 7.697 8.048 -0.351 RESID 143 (L): N 126.435 126.435 122.087 4.348 RESID 143 (L): HA 4.186 4.186 4.251 -0.065 RESID 143 (L): C 177.297 177.297 176.963 0.334 RESID 143 (L): CA 56.940 56.940 56.112 0.828 RESID 143 (L): CB 42.609 42.609 41.780 0.829 RESID 143 (L): H 8.790 8.790 8.646 0.144 RESID 144 (N): N 114.711 114.711 114.577 0.134 RESID 144 (N): HA 4.823 4.823 4.758 0.065 RESID 144 (N): C 174.879 174.879 174.606 0.273 RESID 144 (N): CA 53.151 53.151 53.072 0.079 RESID 144 (N): CB 39.695 39.695 39.658 0.037 RESID 144 (N): H 8.569 8.569 7.988 0.581 RESID 145 (F): N 121.472 121.472 122.401 -0.929 RESID 145 (F): HA 4.509 4.509 4.336 0.173 RESID 145 (F): C 173.397 173.397 173.774 -0.377 RESID 145 (F): CA 57.895 57.895 58.365 -0.470 RESID 145 (F): CB 38.987 38.987 38.651 0.336 RESID 145 (F): H 7.214 7.214 7.856 -0.642 RESID 146 (V): N 128.813 128.813 124.631 4.182 RESID 146 (V): HA 4.072 4.072 4.372 -0.300 RESID 146 (V): CA 58.698 58.698 57.468 1.230 RESID 146 (V): CB 33.469 33.469 31.217 2.252 RESID 146 (V): H 7.666 7.666 7.756 -0.090 N HA C CA CB H RESID 2 (L): -1.236 -0.035 -0.376 -1.104 1.659 1.042 RESID 3 (T): 3.211 -0.238 -1.627 -0.751 1.123 0.414 RESID 4 (L): 1.416 -0.286 ----- 0.810 0.059 0.088 RESID 5 (P): ----- -0.046 1.742 1.189 -0.010 ----- RESID 6 (E): 0.437 -0.221 1.196 0.631 -0.048 -0.788 RESID 7 (Y): 2.762 -0.542 -0.593 2.043 -1.584 0.592 RESID 8 (N): -0.662 0.293 1.324 0.032 0.322 0.135 RESID 9 (E): 0.955 -0.047 0.851 0.133 0.276 -0.359 RESID 10 (Q): -0.188 -0.082 1.201 1.992 1.224 -0.003 RESID 11 (I): 2.268 0.083 ----- -2.168 -1.193 0.578 RESID 12 (P): ----- -0.294 2.058 2.037 0.313 ----- RESID 13 (N): -2.653 -0.076 1.166 1.086 -0.531 -0.181 RESID 14 (V): -0.461 -0.068 -0.490 -0.385 -0.524 0.181 RESID 15 (R): 2.498 -0.347 0.651 1.243 0.320 1.124 RESID 16 (S): -1.837 -0.169 0.547 1.181 -0.477 0.038 RESID 17 (L): 0.722 -0.248 0.810 1.253 1.151 0.122 RESID 18 (L): -3.943 -0.005 -0.536 -0.499 1.393 -0.449 RESID 19 (T): 1.252 -0.057 -0.357 0.473 1.009 0.263 RESID 20 (K): -1.385 -0.112 -0.942 0.346 -0.337 -0.950 RESID 21 (W): 0.300 0.395 1.306 -2.820 0.038 -0.280 RESID 22 (A): 5.531 -0.151 0.111 2.111 -0.220 1.164 RESID 23 (K): -5.354 -0.003 -0.093 -0.867 1.297 -1.970 RESID 24 (V): 1.760 -0.399 -0.391 2.433 1.581 0.057 RESID 25 (E): 0.725 0.019 0.301 0.700 0.249 0.568 RESID 26 (R): -3.046 -0.002 -0.625 0.861 1.304 0.131 RESID 27 (I): -1.638 0.333 -0.928 0.586 2.299 0.087 RESID 28 (Q): -2.699 0.012 0.556 0.009 -0.347 0.731 RESID 29 (D): 3.932 0.054 0.445 2.819 -2.286 0.185 RESID 30 (V): 3.635 0.104 0.933 -0.222 -0.267 -0.857 RESID 31 (Q): -1.640 -0.043 1.226 0.410 0.101 -0.158 RESID 32 (D): 0.967 0.487 2.126 0.471 0.867 0.771 RESID 33 (G): 4.194 ----- -0.349 1.530 ----- 0.064 RESID 34 (L): 0.113 0.615 0.495 -1.656 2.056 0.415 RESID 35 (Q): -1.261 -0.359 0.395 0.764 0.011 0.220 RESID 36 (L): -0.370 0.278 -1.373 1.484 0.530 1.430 RESID 37 (D): -0.201 0.592 -0.106 -0.076 1.052 0.321 RESID 38 (V): -0.155 0.350 -1.454 -1.587 2.522 0.796 RESID 39 (R): 4.305 0.052 -1.482 -0.876 -0.791 0.884 RESID 40 (L): 5.042 -0.096 -0.372 0.723 1.192 -0.407 RESID 41 (K): -3.821 0.179 ----- -1.075 1.180 0.696 RESID 42 (T): ----- -0.219 0.445 1.220 -0.383 ----- RESID 43 (D): -3.729 -0.021 2.231 -0.501 0.558 -0.357 RESID 44 (T): -1.214 0.420 -1.385 1.126 0.421 -0.837 RESID 45 (L): 2.224 -0.245 0.096 0.507 -0.372 0.761 RESID 46 (L): 1.445 -0.329 -1.574 0.144 0.714 0.484 RESID 47 (E): 4.105 0.383 -1.278 -1.695 0.976 0.679 RESID 48 (L): 2.875 0.479 -0.553 0.585 0.705 1.268 RESID 49 (H): 4.598 -0.315 -0.037 2.035 1.014 1.136 RESID 50 (I): -0.606 0.749 1.431 1.618 0.256 0.404 RESID 51 (Y): 1.694 0.236 -2.271 0.139 0.656 1.701 RESID 52 (Y): -5.507 -0.278 -0.285 -1.207 0.423 -0.632 RESID 53 (D): 4.705 -0.023 0.570 1.341 -0.532 -0.353 RESID 54 (H): 1.687 -0.382 0.549 2.093 2.447 -0.049 RESID 55 (V): 0.489 -0.177 0.914 -0.750 -0.995 0.561 RESID 56 (Y): -0.763 -0.334 0.036 1.035 0.333 0.044 RESID 57 (H): 1.029 -0.356 -1.042 -0.833 -1.396 0.342 RESID 58 (V): -7.771 0.318 ----- -2.067 0.136 -0.907 RESID 59 (P): ----- 0.240 -1.084 0.004 -1.411 ----- RESID 60 (S): 2.703 0.318 ----- 1.024 0.411 1.336 RESID 61 (I): ----- 1.110 2.246 -1.052 0.283 ----- RESID 62 (K): -2.502 1.185 0.418 -1.544 0.435 0.378 RESID 63 (F): -6.393 1.013 -0.396 1.247 0.360 2.224 RESID 64 (R): -1.301 -0.094 -0.537 0.727 0.409 0.508 RESID 65 (L): 0.082 0.722 -2.369 -0.729 2.869 0.360 RESID 66 (W): -1.525 0.136 0.426 -1.507 -0.500 0.191 RESID 67 (S): -0.447 0.255 -0.146 0.054 1.565 0.320 RESID 68 (L): -4.402 0.270 -0.326 -1.464 0.858 -0.041 RESID 69 (D): -1.671 -0.148 0.469 0.805 -0.693 0.608 RESID 70 (T): -0.736 0.014 -0.148 -0.496 1.289 -0.117 RESID 71 (E): 1.889 0.172 -0.849 -1.746 0.729 -0.054 RESID 72 (E): 2.481 -0.270 0.080 1.217 -0.714 0.392 RESID 73 (D): -1.607 0.196 0.541 -0.603 1.435 -0.179 RESID 74 (I): 8.315 -0.084 0.047 0.981 0.180 -0.004 RESID 75 (S): 4.179 0.438 0.063 -0.011 0.792 0.177 RESID 76 (S): 3.103 0.055 -0.143 -0.379 0.219 0.572 RESID 77 (L): 9.149 -0.025 1.832 0.432 -1.277 -0.209 RESID 78 (R): 2.394 0.136 0.430 -0.286 0.352 0.859 RESID 79 (L): 1.663 -0.185 1.779 0.708 0.534 0.256 RESID 80 (L): 0.444 0.041 0.147 0.005 -0.059 0.179 RESID 81 (T): 5.244 -0.232 0.054 -0.983 -0.004 0.624 RESID 82 (L): 1.833 -0.248 1.975 0.371 -0.372 -0.085 RESID 83 (S): 3.364 0.210 -0.900 -1.586 1.452 0.612 RESID 84 (D): 1.470 -0.189 -0.041 1.733 1.675 0.251 RESID 85 (S): -3.649 -0.134 1.797 0.606 -0.563 0.167 RESID 86 (E): 4.023 -0.154 2.419 0.522 1.175 -0.621 RESID 87 (L): 1.513 -0.395 0.686 1.333 0.216 1.409 RESID 88 (R): -3.834 0.264 -1.009 0.131 0.318 -0.449 RESID 89 (S): -0.919 0.326 -0.952 -0.581 0.616 -0.110 RESID 90 (I): 2.401 0.137 -0.931 0.760 1.660 -0.437 RESID 91 (L): -0.359 0.333 -0.244 -1.323 0.144 0.448 RESID 92 (N): 2.838 0.101 0.509 -1.004 -2.061 0.542 RESID 93 (L): -3.276 -0.431 -1.199 0.041 1.217 -0.443 RESID 94 (G): -2.572 ----- 0.463 0.036 ----- 0.059 RESID 95 (T): -0.679 -0.261 -0.112 0.541 -1.521 0.395 RESID 96 (F): 0.515 0.231 -0.893 -0.912 -0.921 -0.253 RESID 97 (S): 1.102 -0.044 0.371 -0.754 -0.642 0.492 RESID 98 (V): 1.770 0.983 1.429 -0.995 0.071 0.164 RESID 99 (T): 0.811 0.004 0.387 -0.388 0.745 0.265 RESID 100 (L): -1.178 -0.253 0.567 0.982 -0.317 0.256 RESID 101 (S): -2.977 -0.060 0.167 1.244 -0.015 0.059 RESID 102 (T): -5.039 -0.312 -0.064 0.341 -1.417 -0.151 RESID 103 (D): 2.708 -0.158 -1.301 0.240 -0.392 0.169 RESID 104 (M): 0.590 -0.010 0.788 -0.334 -0.518 0.049 RESID 105 (E): 0.435 0.006 0.237 1.578 -0.452 0.254 RESID 106 (M): 1.250 0.244 1.579 -0.728 -0.571 0.191 RESID 107 (K): 1.488 -0.218 0.474 0.444 -1.925 0.229 RESID 108 (S): -2.001 0.093 0.679 -0.168 -0.104 0.271 RESID 109 (V): -1.170 -0.579 1.675 1.790 -2.208 -0.002 RESID 110 (Y): 1.540 -0.474 -0.213 1.917 2.568 -0.123 RESID 111 (Y): -2.012 0.159 0.656 0.376 1.624 0.183 RESID 112 (Y): -1.867 0.196 -0.011 -0.996 2.722 0.218 RESID 113 (I): -3.956 0.857 0.345 -2.242 -1.444 -0.026 RESID 114 (N): 3.077 0.061 0.993 0.436 0.144 0.687 RESID 115 (N): 0.276 -0.052 1.712 -1.592 0.078 0.027 RESID 116 (C): 3.343 -0.103 0.400 -0.235 0.367 -0.036 RESID 117 (D): -0.662 0.232 -0.273 -1.303 0.487 0.196 RESID 118 (T): -0.199 0.022 -0.373 -1.602 0.147 -0.414 RESID 119 (D): -0.067 -0.258 0.733 -0.244 0.722 -0.060 RESID 120 (A): 3.205 -0.064 0.246 -0.127 -0.344 -0.532 RESID 121 (N): -0.937 -0.149 -1.467 0.152 -0.147 0.066 RESID 122 (V): -1.585 0.271 0.301 -1.759 0.792 -0.059 RESID 123 (G): 6.811 ----- 0.699 0.455 ----- 0.691 RESID 124 (S): -4.451 -0.303 0.793 1.552 0.589 -0.412 RESID 125 (D): -0.834 0.186 0.901 -0.140 1.243 0.009 RESID 126 (V): 0.796 -0.433 0.169 2.473 -0.112 0.430 RESID 127 (E): 0.532 -0.377 ----- -0.400 -0.718 -0.076 RESID 128 (H): ----- -0.116 -0.264 1.600 -0.358 ----- RESID 129 (Y): 0.519 -0.480 1.655 0.870 0.339 0.102 RESID 130 (L): -1.618 -0.149 0.427 1.419 0.352 0.551 RESID 131 (T): 4.612 -0.245 0.866 1.829 -0.364 0.123 RESID 132 (R): 2.622 -0.222 1.237 1.887 -0.128 0.351 RESID 133 (W): -0.946 -0.147 -0.381 0.900 -0.643 0.499 RESID 134 (I): -0.984 0.159 -1.045 -3.470 -0.616 1.229 RESID 135 (S): 3.820 -0.178 -0.572 2.645 0.336 -0.149 RESID 136 (L): -0.371 -0.045 0.514 0.147 0.266 -0.307 RESID 137 (Y): -0.806 -0.412 0.501 2.724 0.136 0.054 RESID 138 (I): -3.517 0.973 -0.164 -0.700 0.155 0.773 RESID 139 (R): -0.072 -0.109 -0.942 -1.185 0.071 -1.084 RESID 140 (I): -0.269 -0.080 0.113 -0.426 1.089 -1.093 RESID 141 (F): -1.280 -0.157 0.654 -0.266 -1.265 -0.526 RESID 142 (D): -1.317 -0.103 -0.709 0.410 1.046 -0.351 RESID 143 (L): 4.348 -0.065 0.334 0.828 0.829 0.144 RESID 144 (N): 0.134 0.065 0.273 0.079 0.037 0.581 RESID 145 (F): -0.929 0.173 -0.377 -0.470 0.336 -0.642 RESID 146 (V): 4.182 -0.300 ----- 1.230 2.252 -0.090 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 140 Average Difference: -0.394 +/- 2.854 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 149 Average Difference: -0.022 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 139 Average Difference: -0.168 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 146 Average Difference: -0.189 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 143 Average Difference: -0.264 +/- 0.993 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 140 Average Difference: -0.172 +/- 0.574 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 120.605 0.856 RESID 1 (M): HA 4.581 4.581 3.986 0.595 RESID 1 (M): C 175.184 175.184 174.630 0.554 RESID 1 (M): CA 55.447 55.447 56.874 -1.427 RESID 1 (M): CB 34.107 34.107 32.116 1.991 RESID 1 (M): H 8.431 8.431 8.595 -0.164 RESID 2 (L): N 123.575 123.575 121.504 2.071 RESID 2 (L): HA 4.470 4.470 4.843 -0.373 RESID 2 (L): C 176.479 176.479 176.836 -0.357 RESID 2 (L): CA 54.544 54.544 54.862 -0.318 RESID 2 (L): CB 43.200 43.200 42.410 0.790 RESID 2 (L): H 8.678 8.678 7.678 1.000 RESID 3 (T): N 119.326 119.326 117.443 1.883 RESID 3 (T): HA 4.398 4.398 4.604 -0.206 RESID 3 (T): C 173.920 173.920 175.631 -1.711 RESID 3 (T): CA 61.025 61.025 60.439 0.586 RESID 3 (T): CB 71.090 71.090 70.987 0.103 RESID 3 (T): H 8.541 8.541 7.755 0.786 RESID 4 (L): N 122.107 122.107 119.940 2.167 RESID 4 (L): HA 3.288 3.288 3.605 -0.317 RESID 4 (L): CA 59.092 59.092 58.075 1.017 RESID 4 (L): CB 38.806 38.806 38.999 -0.193 RESID 4 (L): H 8.777 8.777 8.584 0.193 RESID 5 (P): HA 4.346 4.346 4.386 -0.040 RESID 5 (P): C 179.812 179.812 177.867 1.945 RESID 5 (P): CA 66.260 66.260 64.478 1.782 RESID 5 (P): CB 31.059 31.059 31.272 -0.213 RESID 6 (E): N 117.744 117.744 117.132 0.612 RESID 6 (E): HA 4.026 4.026 4.207 -0.181 RESID 6 (E): C 178.359 178.359 177.413 0.946 RESID 6 (E): CA 59.103 59.103 58.566 0.537 RESID 6 (E): CB 30.270 30.270 30.502 -0.231 RESID 6 (E): H 7.088 7.088 7.855 -0.767 RESID 7 (Y): N 120.825 120.825 118.730 2.095 RESID 7 (Y): HA 3.895 3.895 4.426 -0.531 RESID 7 (Y): C 176.641 176.641 177.330 -0.689 RESID 7 (Y): CA 61.519 61.519 59.820 1.699 RESID 7 (Y): CB 37.727 37.727 39.149 -1.422 RESID 7 (Y): H 8.310 8.310 7.793 0.517 RESID 8 (N): N 118.086 118.086 118.859 -0.773 RESID 8 (N): HA 4.318 4.318 3.996 0.322 RESID 8 (N): C 179.060 179.060 176.885 2.175 RESID 8 (N): CA 55.774 55.774 55.268 0.506 RESID 8 (N): CB 38.309 38.309 37.776 0.533 RESID 8 (N): H 8.791 8.791 8.507 0.284 RESID 9 (E): N 120.057 120.057 118.881 1.176 RESID 9 (E): HA 4.113 4.113 4.176 -0.063 RESID 9 (E): C 177.853 177.853 177.023 0.830 RESID 9 (E): CA 58.506 58.506 58.693 -0.187 RESID 9 (E): CB 29.641 29.641 29.461 0.180 RESID 9 (E): H 8.013 8.013 8.448 -0.435 RESID 10 (Q): N 116.468 116.468 117.128 -0.660 RESID 10 (Q): HA 4.450 4.450 4.510 -0.060 RESID 10 (Q): C 177.470 177.470 176.635 0.835 RESID 10 (Q): CA 56.997 56.997 56.220 0.777 RESID 10 (Q): CB 30.725 30.725 28.911 1.814 RESID 10 (Q): H 7.488 7.488 7.591 -0.103 RESID 11 (I): N 124.393 124.393 121.836 2.557 RESID 11 (I): HA 3.828 3.828 3.736 0.092 RESID 11 (I): CA 63.506 63.506 66.199 -2.693 RESID 11 (I): CB 34.258 34.258 35.260 -1.002 RESID 11 (I): H 7.605 7.605 6.910 0.695 RESID 12 (P): HA 4.237 4.237 4.529 -0.292 RESID 12 (P): C 179.113 179.113 176.949 2.164 RESID 12 (P): CA 66.427 66.427 64.648 1.779 RESID 12 (P): CB 31.077 31.077 30.876 0.201 RESID 13 (N): N 115.499 115.499 117.068 -1.569 RESID 13 (N): HA 4.592 4.592 4.765 -0.173 RESID 13 (N): C 178.208 178.208 177.171 1.037 RESID 13 (N): CA 55.791 55.791 54.890 0.901 RESID 13 (N): CB 38.044 38.044 38.557 -0.513 RESID 13 (N): H 7.793 7.793 8.178 -0.385 RESID 14 (V): N 121.205 121.205 121.673 -0.468 RESID 14 (V): HA 3.700 3.700 3.828 -0.128 RESID 14 (V): C 176.999 176.999 177.352 -0.353 RESID 14 (V): CA 66.544 66.544 66.434 0.110 RESID 14 (V): CB 31.425 31.425 31.933 -0.508 RESID 14 (V): H 7.704 7.704 8.123 -0.419 RESID 15 (R): N 121.067 121.067 119.358 1.709 RESID 15 (R): HA 3.714 3.714 4.123 -0.409 RESID 15 (R): C 178.150 178.150 177.638 0.512 RESID 15 (R): CA 60.520 60.520 59.500 1.020 RESID 15 (R): CB 30.215 30.215 29.706 0.509 RESID 15 (R): H 8.855 8.855 7.853 1.002 RESID 16 (S): N 112.741 112.741 115.557 -2.816 RESID 16 (S): HA 4.245 4.245 4.381 -0.136 RESID 16 (S): C 177.177 177.177 176.828 0.349 RESID 16 (S): CA 61.756 61.756 61.008 0.749 RESID 16 (S): CB 62.785 62.785 63.150 -0.365 RESID 16 (S): H 7.987 7.987 7.699 0.288 RESID 17 (L): N 122.703 122.703 121.090 1.613 RESID 17 (L): HA 4.257 4.257 4.356 -0.099 RESID 17 (L): C 179.350 179.350 179.413 -0.063 RESID 17 (L): CA 58.484 58.484 57.408 1.076 RESID 17 (L): CB 42.475 42.475 40.907 1.568 RESID 17 (L): H 7.728 7.728 7.741 -0.013 RESID 18 (L): N 116.536 116.536 120.420 -3.884 RESID 18 (L): HA 4.231 4.231 4.288 -0.057 RESID 18 (L): C 178.556 178.556 179.338 -0.782 RESID 18 (L): CA 57.275 57.275 57.933 -0.658 RESID 18 (L): CB 41.716 41.716 40.744 0.972 RESID 18 (L): H 8.367 8.367 8.418 -0.051 RESID 19 (T): N 111.172 111.172 110.827 0.345 RESID 19 (T): HA 4.072 4.072 3.980 0.092 RESID 19 (T): C 175.433 175.433 175.813 -0.380 RESID 19 (T): CA 65.421 65.421 65.165 0.256 RESID 19 (T): CB 69.541 69.541 68.762 0.779 RESID 19 (T): H 7.926 7.926 8.075 -0.149 RESID 20 (K): N 117.696 117.696 118.419 -0.723 RESID 20 (K): HA 4.351 4.351 3.987 0.364 RESID 20 (K): C 176.229 176.229 176.552 -0.323 RESID 20 (K): CA 56.514 56.514 56.426 0.088 RESID 20 (K): CB 32.349 32.349 31.943 0.406 RESID 20 (K): H 7.350 7.350 8.140 -0.790 RESID 21 (W): N 123.258 123.258 121.690 1.568 RESID 21 (W): HA 4.768 4.768 3.928 0.840 RESID 21 (W): C 177.333 177.333 176.712 0.621 RESID 21 (W): CA 54.466 54.466 55.503 -1.037 RESID 21 (W): CB 28.882 28.882 28.162 0.720 RESID 21 (W): H 7.710 7.710 7.480 0.230 RESID 22 (A): N 133.336 133.336 131.344 1.992 RESID 22 (A): HA 4.146 4.146 4.056 0.090 RESID 22 (A): C 177.467 177.467 177.297 0.170 RESID 22 (A): CA 54.855 54.855 54.027 0.828 RESID 22 (A): CB 18.964 18.964 18.778 0.186 RESID 22 (A): H 9.658 9.658 8.292 1.366 RESID 23 (K): N 111.352 111.352 115.194 -3.842 RESID 23 (K): HA 4.000 4.000 3.970 0.030 RESID 23 (K): C 175.467 175.467 176.062 -0.595 RESID 23 (K): CA 56.522 56.522 56.884 -0.362 RESID 23 (K): CB 33.306 33.306 32.069 1.237 RESID 23 (K): H 5.756 5.756 7.923 -2.167 RESID 24 (V): N 119.937 119.937 119.655 0.282 RESID 24 (V): HA 3.378 3.378 3.719 -0.341 RESID 24 (V): C 175.634 175.634 175.497 0.137 RESID 24 (V): CA 64.463 64.463 63.592 0.871 RESID 24 (V): CB 32.021 32.021 31.404 0.617 RESID 24 (V): H 7.179 7.179 6.985 0.194 RESID 25 (E): N 127.218 127.218 128.451 -1.233 RESID 25 (E): HA 4.408 4.408 4.356 0.052 RESID 25 (E): C 176.448 176.448 175.931 0.517 RESID 25 (E): CA 56.976 56.976 56.315 0.661 RESID 25 (E): CB 31.406 31.406 31.583 -0.177 RESID 25 (E): H 9.017 9.017 8.777 0.240 RESID 26 (R): N 117.397 117.397 119.925 -2.528 RESID 26 (R): HA 4.527 4.527 4.521 0.006 RESID 26 (R): C 173.508 173.508 173.935 -0.427 RESID 26 (R): CA 56.216 56.216 55.291 0.925 RESID 26 (R): CB 33.963 33.963 32.724 1.239 RESID 26 (R): H 7.521 7.521 7.404 0.117 RESID 27 (I): N 123.297 123.297 124.153 -0.856 RESID 27 (I): HA 4.681 4.681 4.357 0.324 RESID 27 (I): C 173.872 173.872 174.937 -1.065 RESID 27 (I): CA 61.090 61.090 60.124 0.966 RESID 27 (I): CB 40.685 40.685 38.890 1.795 RESID 27 (I): H 8.662 8.662 8.518 0.144 RESID 28 (Q): N 125.810 125.810 128.364 -2.554 RESID 28 (Q): HA 4.752 4.752 4.727 0.025 RESID 28 (Q): C 174.329 174.329 173.997 0.332 RESID 28 (Q): CA 54.069 54.069 54.073 -0.004 RESID 28 (Q): CB 32.942 32.942 33.098 -0.156 RESID 28 (Q): H 9.282 9.282 8.598 0.684 RESID 29 (D): N 125.001 125.001 121.243 3.758 RESID 29 (D): HA 4.886 4.886 4.883 0.003 RESID 29 (D): C 175.522 175.522 174.772 0.750 RESID 29 (D): CA 55.456 55.456 52.633 2.823 RESID 29 (D): CB 41.323 41.323 43.644 -2.321 RESID 29 (D): H 8.666 8.666 8.448 0.218 RESID 30 (V): N 116.978 116.978 115.207 1.771 RESID 30 (V): HA 4.644 4.644 4.578 0.066 RESID 30 (V): C 175.448 175.448 174.645 0.803 RESID 30 (V): CA 59.178 59.178 59.478 -0.300 RESID 30 (V): CB 35.124 35.124 34.844 0.280 RESID 30 (V): H 7.784 7.784 8.005 -0.221 RESID 31 (Q): N 121.763 121.763 122.256 -0.493 RESID 31 (Q): HA 4.033 4.033 4.101 -0.068 RESID 31 (Q): C 176.620 176.620 175.590 1.030 RESID 31 (Q): CA 58.183 58.183 57.631 0.552 RESID 31 (Q): CB 28.042 28.042 27.880 0.162 RESID 31 (Q): H 8.515 8.515 8.606 -0.091 RESID 32 (D): N 121.199 121.199 123.599 -2.400 RESID 32 (D): HA 4.975 4.975 4.466 0.509 RESID 32 (D): C 176.998 176.998 174.638 2.360 RESID 32 (D): CA 55.528 55.528 55.023 0.506 RESID 32 (D): CB 40.659 40.659 40.757 -0.098 RESID 32 (D): H 9.134 9.134 8.435 0.699 RESID 33 (G): N 106.691 106.691 102.784 3.907 RESID 33 (G): C 171.453 171.453 171.971 -0.518 RESID 33 (G): CA 47.365 47.365 45.712 1.653 RESID 33 (G): H 8.104 8.104 7.826 0.278 RESID 34 (L): N 119.801 119.801 119.598 0.203 RESID 34 (L): HA 5.283 5.283 4.733 0.550 RESID 34 (L): C 174.568 174.568 173.965 0.603 RESID 34 (L): CA 53.568 53.568 55.435 -1.867 RESID 34 (L): CB 49.272 49.272 47.243 2.029 RESID 34 (L): H 8.491 8.491 8.094 0.397 RESID 35 (Q): N 121.349 121.349 121.849 -0.500 RESID 35 (Q): HA 5.217 5.217 5.566 -0.349 RESID 35 (Q): C 174.530 174.530 174.298 0.232 RESID 35 (Q): CA 54.764 54.764 54.347 0.417 RESID 35 (Q): CB 31.480 31.480 31.414 0.066 RESID 35 (Q): H 8.992 8.992 8.732 0.260 RESID 36 (L): N 126.882 126.882 126.546 0.336 RESID 36 (L): HA 5.358 5.358 5.262 0.096 RESID 36 (L): C 174.519 174.519 176.803 -2.284 RESID 36 (L): CA 54.931 54.931 52.133 2.799 RESID 36 (L): CB 45.251 45.251 43.200 2.051 RESID 36 (L): H 9.826 9.826 8.079 1.747 RESID 37 (D): N 122.748 122.748 120.676 2.072 RESID 37 (D): HA 5.449 5.449 4.880 0.569 RESID 37 (D): C 175.197 175.197 174.787 0.410 RESID 37 (D): CA 53.379 53.379 53.707 -0.328 RESID 37 (D): CB 42.062 42.062 41.967 0.096 RESID 37 (D): H 8.556 8.556 8.597 -0.041 RESID 38 (V): N 124.835 124.835 125.164 -0.329 RESID 38 (V): HA 4.141 4.141 3.731 0.410 RESID 38 (V): C 174.081 174.081 175.159 -1.078 RESID 38 (V): CA 60.442 60.442 62.188 -1.746 RESID 38 (V): CB 34.594 34.594 31.625 2.970 RESID 38 (V): H 9.495 9.495 8.206 1.289 RESID 39 (R): N 131.221 131.221 128.782 2.439 RESID 39 (R): HA 4.516 4.516 4.419 0.097 RESID 39 (R): C 174.144 174.144 175.921 -1.777 RESID 39 (R): CA 53.504 53.504 53.862 -0.358 RESID 39 (R): CB 28.119 28.119 28.253 -0.134 RESID 39 (R): H 9.046 9.046 8.572 0.474 RESID 40 (L): N 129.501 129.501 123.224 6.277 RESID 40 (L): HA 4.026 4.026 4.068 -0.042 RESID 40 (L): C 176.934 176.934 177.078 -0.144 RESID 40 (L): CA 57.863 57.863 57.079 0.784 RESID 40 (L): CB 43.748 43.748 42.329 1.419 RESID 40 (L): H 7.786 7.786 8.018 -0.232 RESID 41 (K): N 112.553 112.553 115.474 -2.921 RESID 41 (K): HA 4.694 4.694 4.460 0.234 RESID 41 (K): CA 54.179 54.179 55.687 -1.508 RESID 41 (K): CB 36.003 36.003 34.770 1.233 RESID 41 (K): H 8.313 8.313 7.374 0.939 RESID 42 (T): HA 3.860 3.860 4.151 -0.291 RESID 42 (T): C 174.883 174.883 174.217 0.666 RESID 42 (T): CA 66.494 66.494 64.985 1.509 RESID 42 (T): CB 68.508 68.508 68.924 -0.416 RESID 43 (D): N 114.795 114.795 117.372 -2.577 RESID 43 (D): HA 4.829 4.829 4.898 -0.069 RESID 43 (D): C 176.791 176.791 174.965 1.826 RESID 43 (D): CA 52.921 52.921 54.007 -1.086 RESID 43 (D): CB 42.070 42.070 41.725 0.345 RESID 43 (D): H 7.759 7.759 8.171 -0.412 RESID 44 (T): N 115.323 115.323 116.963 -1.640 RESID 44 (T): HA 5.303 5.303 5.021 0.282 RESID 44 (T): C 171.480 171.480 172.898 -1.418 RESID 44 (T): CA 62.732 62.732 61.689 1.043 RESID 44 (T): CB 72.378 72.378 72.500 -0.122 RESID 44 (T): H 7.551 7.551 8.099 -0.548 RESID 45 (L): N 130.323 130.323 125.981 4.342 RESID 45 (L): HA 4.954 4.954 4.892 0.062 RESID 45 (L): C 174.048 174.048 173.762 0.286 RESID 45 (L): CA 53.357 53.357 53.773 -0.416 RESID 45 (L): CB 45.735 45.735 46.555 -0.820 RESID 45 (L): H 9.590 9.590 9.265 0.325 RESID 46 (L): N 127.468 127.468 127.308 0.160 RESID 46 (L): HA 5.150 5.150 4.917 0.233 RESID 46 (L): C 173.309 173.309 174.634 -1.325 RESID 46 (L): CA 53.587 53.587 53.710 -0.123 RESID 46 (L): CB 45.122 45.122 43.282 1.841 RESID 46 (L): H 9.673 9.673 9.156 0.517 RESID 47 (E): N 131.371 131.371 127.913 3.458 RESID 47 (E): HA 5.222 5.222 4.548 0.674 RESID 47 (E): C 173.970 173.970 174.861 -0.891 RESID 47 (E): CA 54.673 54.673 56.152 -1.479 RESID 47 (E): CB 31.910 31.910 30.569 1.341 RESID 47 (E): H 9.400 9.400 8.369 1.031 RESID 48 (L): N 129.742 129.742 127.965 1.777 RESID 48 (L): HA 4.987 4.987 4.653 0.334 RESID 48 (L): C 174.115 174.115 174.684 -0.569 RESID 48 (L): CA 54.673 54.673 53.656 1.017 RESID 48 (L): CB 45.638 45.638 43.682 1.956 RESID 48 (L): H 9.433 9.433 7.757 1.676 RESID 49 (H): N 126.356 126.356 124.601 1.755 RESID 49 (H): HA 5.420 5.420 5.607 -0.187 RESID 49 (H): C 174.293 174.293 174.392 -0.099 RESID 49 (H): CA 55.626 55.626 53.539 2.087 RESID 49 (H): CB 33.850 33.850 32.500 1.350 RESID 49 (H): H 9.575 9.575 8.626 0.949 RESID 50 (I): N 123.679 123.679 125.934 -2.255 RESID 50 (I): HA 5.246 5.246 4.750 0.496 RESID 50 (I): C 175.021 175.021 173.638 1.383 RESID 50 (I): CA 60.592 60.592 59.215 1.377 RESID 50 (I): CB 40.771 40.771 39.977 0.794 RESID 50 (I): H 8.991 8.991 8.648 0.343 RESID 51 (Y): N 126.281 126.281 124.734 1.547 RESID 51 (Y): HA 5.471 5.471 5.415 0.056 RESID 51 (Y): C 171.145 171.145 173.431 -2.286 RESID 51 (Y): CA 55.612 55.612 55.019 0.593 RESID 51 (Y): CB 41.121 41.121 40.802 0.319 RESID 51 (Y): H 9.189 9.189 7.705 1.484 RESID 52 (Y): N 120.025 120.025 124.081 -4.056 RESID 52 (Y): HA 3.807 3.807 4.259 -0.452 RESID 52 (Y): C 173.874 173.874 174.087 -0.213 RESID 52 (Y): CA 56.962 56.962 57.381 -0.419 RESID 52 (Y): CB 39.544 39.544 39.695 -0.151 RESID 52 (Y): H 7.985 7.985 8.225 -0.240 RESID 53 (D): N 127.411 127.411 122.431 4.980 RESID 53 (D): HA 4.693 4.693 4.771 -0.078 RESID 53 (D): C 175.962 175.962 175.476 0.486 RESID 53 (D): CA 52.977 52.977 51.705 1.272 RESID 53 (D): CB 43.028 43.028 43.638 -0.610 RESID 53 (D): H 7.449 7.449 7.721 -0.272 RESID 54 (H): N 124.486 124.486 121.518 2.968 RESID 54 (H): HA 3.979 3.979 4.514 -0.535 RESID 54 (H): C 175.406 175.406 175.463 -0.057 RESID 54 (H): CA 58.617 58.617 56.939 1.678 RESID 54 (H): CB 31.417 31.417 29.567 1.850 RESID 54 (H): H 8.512 8.512 8.753 -0.241 RESID 55 (V): N 120.625 120.625 118.903 1.722 RESID 55 (V): HA 3.536 3.536 3.754 -0.218 RESID 55 (V): C 177.379 177.379 176.152 1.227 RESID 55 (V): CA 65.174 65.174 65.457 -0.283 RESID 55 (V): CB 31.274 31.274 31.826 -0.552 RESID 55 (V): H 8.397 8.397 7.944 0.453 RESID 56 (Y): N 115.771 115.771 114.691 1.080 RESID 56 (Y): HA 4.266 4.266 4.747 -0.481 RESID 56 (Y): C 174.645 174.645 174.888 -0.243 RESID 56 (Y): CA 58.726 58.726 57.081 1.645 RESID 56 (Y): CB 39.566 39.566 38.991 0.575 RESID 56 (Y): H 7.641 7.641 7.609 0.032 RESID 57 (H): N 116.177 116.177 116.145 0.032 RESID 57 (H): HA 3.747 3.747 4.145 -0.398 RESID 57 (H): C 172.860 172.860 172.958 -0.098 RESID 57 (H): CA 56.648 56.648 57.057 -0.409 RESID 57 (H): CB 25.302 25.302 27.632 -2.330 RESID 57 (H): H 7.764 7.764 7.659 0.105 RESID 58 (V): N 104.729 104.729 112.102 -7.373 RESID 58 (V): HA 4.700 4.700 4.536 0.164 RESID 58 (V): CA 56.332 56.332 58.291 -1.959 RESID 58 (V): CB 34.213 34.213 33.421 0.792 RESID 58 (V): H 6.310 6.310 7.227 -0.917 RESID 59 (P): HA 4.345 4.345 4.048 0.297 RESID 59 (P): C 174.254 174.254 175.450 -1.196 RESID 59 (P): CA 61.590 61.590 61.885 -0.295 RESID 59 (P): CB 29.776 29.776 31.518 -1.742 RESID 60 (S): N 116.530 116.530 114.786 1.744 RESID 60 (S): HA 4.899 4.899 4.575 0.324 RESID 60 (S): CA 57.691 57.691 56.647 1.044 RESID 60 (S): CB 66.483 66.483 65.981 0.503 RESID 60 (S): H 8.854 8.854 8.201 0.653 RESID 61 (I): HA 5.704 5.704 4.558 1.146 RESID 61 (I): C 176.160 176.160 174.222 1.938 RESID 61 (I): CA 59.918 59.918 61.016 -1.097 RESID 61 (I): CB 42.789 42.789 42.731 0.058 RESID 62 (K): N 123.794 123.794 127.275 -3.481 RESID 62 (K): HA 5.694 5.694 4.742 0.952 RESID 62 (K): C 174.598 174.598 174.368 0.230 RESID 62 (K): CA 54.508 54.508 56.093 -1.585 RESID 62 (K): CB 35.703 35.703 35.051 0.652 RESID 62 (K): H 9.011 9.011 8.966 0.045 RESID 63 (F): N 116.267 116.267 121.844 -5.577 RESID 63 (F): HA 6.313 6.313 5.180 1.133 RESID 63 (F): C 173.139 173.139 173.623 -0.484 RESID 63 (F): CA 56.593 56.593 55.161 1.432 RESID 63 (F): CB 42.941 42.941 42.875 0.066 RESID 63 (F): H 9.776 9.776 7.803 1.973 RESID 64 (R): N 116.428 116.428 118.340 -1.912 RESID 64 (R): HA 4.781 4.781 4.608 0.173 RESID 64 (R): C 173.867 173.867 174.694 -0.827 RESID 64 (R): CA 55.757 55.757 54.993 0.764 RESID 64 (R): CB 35.068 35.068 32.641 2.427 RESID 64 (R): H 9.257 9.257 8.467 0.790 RESID 65 (L): N 121.826 121.826 124.909 -3.083 RESID 65 (L): HA 5.449 5.449 4.755 0.694 RESID 65 (L): C 174.002 174.002 176.705 -2.703 RESID 65 (L): CA 53.826 53.826 56.242 -2.416 RESID 65 (L): CB 46.672 46.672 42.780 3.892 RESID 65 (L): H 9.041 9.041 8.681 0.360 RESID 66 (W): N 120.671 120.671 122.696 -2.025 RESID 66 (W): HA 5.323 5.323 5.137 0.186 RESID 66 (W): C 175.763 175.763 175.223 0.540 RESID 66 (W): CA 55.082 55.082 56.486 -1.404 RESID 66 (W): CB 33.171 33.171 33.429 -0.258 RESID 66 (W): H 9.366 9.366 9.346 0.020 RESID 67 (S): N 117.273 117.273 118.160 -0.887 RESID 67 (S): HA 5.297 5.297 5.167 0.130 RESID 67 (S): C 174.327 174.327 174.416 -0.089 RESID 67 (S): CA 56.883 56.883 56.527 0.356 RESID 67 (S): CB 65.230 65.230 63.680 1.550 RESID 67 (S): H 9.750 9.750 9.322 0.428 RESID 68 (L): N 126.002 126.002 130.326 -4.324 RESID 68 (L): HA 4.758 4.758 4.463 0.295 RESID 68 (L): C 176.022 176.022 176.142 -0.120 RESID 68 (L): CA 54.379 54.379 55.873 -1.494 RESID 68 (L): CB 43.371 43.371 42.414 0.957 RESID 68 (L): H 8.119 8.119 8.049 0.070 RESID 69 (D): N 124.828 124.828 125.652 -0.824 RESID 69 (D): HA 4.781 4.781 4.906 -0.125 RESID 69 (D): C 176.396 176.396 175.965 0.431 RESID 69 (D): CA 54.383 54.383 53.531 0.852 RESID 69 (D): CB 41.992 41.992 42.924 -0.932 RESID 69 (D): H 8.572 8.572 7.701 0.871 RESID 70 (T): N 114.913 114.913 114.893 0.020 RESID 70 (T): HA 4.531 4.531 4.517 0.014 RESID 70 (T): C 174.451 174.451 174.748 -0.297 RESID 70 (T): CA 61.742 61.742 61.932 -0.190 RESID 70 (T): CB 69.950 69.950 68.751 1.199 RESID 70 (T): H 8.403 8.403 8.484 -0.081 RESID 71 (E): N 123.605 123.605 121.733 1.872 RESID 71 (E): HA 4.241 4.241 4.066 0.175 RESID 71 (E): C 176.451 176.451 177.300 -0.849 RESID 71 (E): CA 57.207 57.207 58.952 -1.745 RESID 71 (E): CB 30.410 30.410 29.691 0.719 RESID 71 (E): H 8.542 8.542 8.591 -0.049 RESID 72 (E): N 119.641 119.641 117.166 2.475 RESID 72 (E): HA 4.111 4.111 4.378 -0.267 RESID 72 (E): C 175.577 175.577 175.501 0.076 RESID 72 (E): CA 57.097 57.097 55.890 1.207 RESID 72 (E): CB 29.343 29.343 30.060 -0.717 RESID 72 (E): H 8.503 8.503 8.108 0.395 RESID 73 (D): N 117.882 117.882 119.462 -1.580 RESID 73 (D): HA 4.571 4.571 4.375 0.196 RESID 73 (D): C 176.077 176.077 175.530 0.547 RESID 73 (D): CA 54.494 54.494 55.090 -0.596 RESID 73 (D): CB 40.938 40.938 39.482 1.456 RESID 73 (D): H 8.228 8.228 8.403 -0.175 RESID 74 (I): N 120.809 120.809 112.492 8.317 RESID 74 (I): HA 4.209 4.209 4.330 -0.121 RESID 74 (I): C 175.939 175.939 175.927 0.012 RESID 74 (I): CA 61.326 61.326 60.608 0.718 RESID 74 (I): CB 38.669 38.669 38.441 0.229 RESID 74 (I): H 8.089 8.089 8.129 -0.040 RESID 75 (S): N 119.402 119.402 115.513 3.889 RESID 75 (S): HA 4.652 4.652 4.274 0.378 RESID 75 (S): C 174.313 174.313 174.277 0.036 RESID 75 (S): CA 58.778 58.778 58.795 -0.017 RESID 75 (S): CB 63.860 63.860 62.572 1.288 RESID 75 (S): H 8.449 8.449 8.078 0.371 RESID 76 (S): N 118.644 118.644 115.861 2.783 RESID 76 (S): HA 4.588 4.588 4.499 0.089 RESID 76 (S): C 173.094 173.094 173.371 -0.277 RESID 76 (S): CA 57.772 57.772 57.942 -0.170 RESID 76 (S): CB 64.461 64.461 64.072 0.389 RESID 76 (S): H 8.280 8.280 7.760 0.520 RESID 77 (L): N 123.896 123.896 114.028 9.868 RESID 77 (L): HA 4.998 4.998 5.014 -0.016 RESID 77 (L): C 177.081 177.081 175.145 1.936 RESID 77 (L): CA 55.008 55.008 54.646 0.362 RESID 77 (L): CB 44.021 44.021 45.348 -1.327 RESID 77 (L): H 7.981 7.981 8.208 -0.227 RESID 78 (R): N 123.195 123.195 121.390 1.805 RESID 78 (R): HA 4.959 4.959 4.775 0.184 RESID 78 (R): C 174.994 174.994 174.584 0.410 RESID 78 (R): CA 54.664 54.664 55.048 -0.384 RESID 78 (R): CB 33.280 33.280 33.207 0.073 RESID 78 (R): H 9.013 9.013 8.318 0.695 RESID 79 (L): N 128.388 128.388 127.312 1.076 RESID 79 (L): HA 3.778 3.778 3.795 -0.017 RESID 79 (L): C 177.216 177.216 175.739 1.477 RESID 79 (L): CA 56.049 56.049 56.063 -0.014 RESID 79 (L): CB 42.285 42.285 42.034 0.251 RESID 79 (L): H 8.807 8.807 8.811 -0.004 RESID 80 (L): N 127.521 127.521 128.073 -0.552 RESID 80 (L): HA 4.563 4.563 4.535 0.028 RESID 80 (L): C 176.354 176.354 176.235 0.119 RESID 80 (L): CA 54.161 54.161 54.355 -0.194 RESID 80 (L): CB 43.410 43.410 42.370 1.040 RESID 80 (L): H 8.478 8.478 8.344 0.134 RESID 81 (T): N 121.108 121.108 121.487 -0.379 RESID 81 (T): HA 4.391 4.391 4.568 -0.177 RESID 81 (T): C 173.678 173.678 174.208 -0.530 RESID 81 (T): CA 61.112 61.112 61.665 -0.553 RESID 81 (T): CB 68.941 68.941 68.397 0.544 RESID 81 (T): H 8.735 8.735 8.462 0.273 RESID 82 (L): N 125.276 125.276 125.280 -0.004 RESID 82 (L): HA 4.771 4.771 4.946 -0.175 RESID 82 (L): C 177.192 177.192 175.995 1.197 RESID 82 (L): CA 53.414 53.414 53.002 0.412 RESID 82 (L): CB 44.525 44.525 42.911 1.613 RESID 82 (L): H 7.985 7.985 8.075 -0.090 RESID 83 (S): N 118.590 118.590 115.927 2.663 RESID 83 (S): HA 4.591 4.591 4.322 0.269 RESID 83 (S): C 174.317 174.317 175.100 -0.783 RESID 83 (S): CA 57.202 57.202 58.933 -1.731 RESID 83 (S): CB 65.345 65.345 64.091 1.254 RESID 83 (S): H 9.214 9.214 8.653 0.561 RESID 84 (D): N 121.149 121.149 121.447 -0.298 RESID 84 (D): HA 4.343 4.343 4.442 -0.099 RESID 84 (D): C 178.027 178.027 178.303 -0.276 RESID 84 (D): CA 58.791 58.791 57.385 1.406 RESID 84 (D): CB 41.986 41.986 40.675 1.311 RESID 84 (D): H 9.014 9.014 8.852 0.162 RESID 85 (S): N 111.874 111.874 113.761 -1.887 RESID 85 (S): HA 4.110 4.110 4.206 -0.096 RESID 85 (S): C 177.696 177.696 176.389 1.307 RESID 85 (S): CA 61.560 61.560 61.539 0.021 RESID 85 (S): CB 62.355 62.355 62.723 -0.368 RESID 85 (S): H 8.467 8.467 8.445 0.022 RESID 86 (E): N 122.948 122.948 120.624 2.324 RESID 86 (E): HA 4.077 4.077 4.191 -0.114 RESID 86 (E): C 180.335 180.335 179.462 0.873 RESID 86 (E): CA 59.036 59.036 58.368 0.668 RESID 86 (E): CB 30.819 30.819 29.762 1.057 RESID 86 (E): H 7.660 7.660 7.487 0.173 RESID 87 (L): N 122.341 122.341 122.249 0.092 RESID 87 (L): HA 3.883 3.883 4.053 -0.170 RESID 87 (L): C 178.818 178.818 178.371 0.447 RESID 87 (L): CA 58.074 58.074 57.464 0.610 RESID 87 (L): CB 42.371 42.371 41.468 0.903 RESID 87 (L): H 8.878 8.878 8.552 0.326 RESID 88 (R): N 115.874 115.874 118.447 -2.573 RESID 88 (R): HA 4.126 4.126 4.172 -0.046 RESID 88 (R): C 176.552 176.552 177.903 -1.351 RESID 88 (R): CA 58.720 58.720 57.338 1.382 RESID 88 (R): CB 29.785 29.785 29.574 0.211 RESID 88 (R): H 7.956 7.956 8.502 -0.546 RESID 89 (S): N 112.295 112.295 113.902 -1.607 RESID 89 (S): HA 4.565 4.565 4.299 0.266 RESID 89 (S): C 174.817 174.817 175.331 -0.514 RESID 89 (S): CA 60.043 60.043 60.460 -0.417 RESID 89 (S): CB 63.858 63.858 63.228 0.630 RESID 89 (S): H 7.481 7.481 7.972 -0.491 RESID 90 (I): N 116.577 116.577 114.291 2.286 RESID 90 (I): HA 4.438 4.438 4.360 0.078 RESID 90 (I): C 174.636 174.636 175.635 -0.999 RESID 90 (I): CA 62.262 62.262 61.292 0.970 RESID 90 (I): CB 40.609 40.609 39.093 1.516 RESID 90 (I): H 7.372 7.372 7.219 0.153 RESID 91 (L): N 119.723 119.723 119.317 0.406 RESID 91 (L): HA 4.641 4.641 4.353 0.288 RESID 91 (L): C 175.178 175.178 176.257 -1.079 RESID 91 (L): CA 52.813 52.813 54.406 -1.593 RESID 91 (L): CB 43.673 43.673 42.723 0.950 RESID 91 (L): H 7.900 7.900 7.714 0.186 RESID 92 (N): N 119.687 119.687 118.642 1.045 RESID 92 (N): HA 4.983 4.983 4.895 0.088 RESID 92 (N): C 174.978 174.978 174.467 0.511 RESID 92 (N): CA 51.371 51.371 52.248 -0.877 RESID 92 (N): CB 37.731 37.731 39.604 -1.873 RESID 92 (N): H 8.916 8.916 8.442 0.474 RESID 93 (L): N 121.052 121.052 123.885 -2.833 RESID 93 (L): HA 3.946 3.946 4.494 -0.548 RESID 93 (L): C 177.367 177.367 178.526 -1.159 RESID 93 (L): CA 57.051 57.051 56.186 0.865 RESID 93 (L): CB 42.772 42.772 42.142 0.630 RESID 93 (L): H 8.172 8.172 8.695 -0.523 RESID 94 (G): N 105.340 105.340 108.069 -2.729 RESID 94 (G): C 176.133 176.133 175.556 0.577 RESID 94 (G): CA 47.349 47.349 47.078 0.271 RESID 94 (G): H 8.281 8.281 8.215 0.066 RESID 95 (T): N 117.040 117.040 117.006 0.034 RESID 95 (T): HA 4.242 4.242 4.469 -0.227 RESID 95 (T): C 175.349 175.349 174.634 0.715 RESID 95 (T): CA 61.859 61.859 60.816 1.043 RESID 95 (T): CB 68.399 68.399 69.433 -1.034 RESID 95 (T): H 8.419 8.419 7.680 0.739 RESID 96 (F): N 122.590 122.590 122.048 0.542 RESID 96 (F): HA 4.722 4.722 4.667 0.055 RESID 96 (F): C 174.704 174.704 175.732 -1.028 RESID 96 (F): CA 58.599 58.599 58.093 0.506 RESID 96 (F): CB 39.149 39.149 40.372 -1.223 RESID 96 (F): H 8.517 8.517 8.451 0.066 RESID 97 (S): N 114.201 114.201 114.178 0.023 RESID 97 (S): HA 4.859 4.859 4.775 0.084 RESID 97 (S): C 173.002 173.002 172.950 0.052 RESID 97 (S): CA 57.346 57.346 58.017 -0.671 RESID 97 (S): CB 65.739 65.739 65.883 -0.144 RESID 97 (S): H 9.129 9.129 8.599 0.530 RESID 98 (V): N 120.191 120.191 120.281 -0.090 RESID 98 (V): HA 5.519 5.519 4.614 0.905 RESID 98 (V): C 175.574 175.574 174.428 1.146 RESID 98 (V): CA 59.390 59.390 60.787 -1.397 RESID 98 (V): CB 35.426 35.426 36.367 -0.941 RESID 98 (V): H 8.655 8.655 8.569 0.086 RESID 99 (T): N 120.623 120.623 120.366 0.257 RESID 99 (T): HA 4.729 4.729 4.632 0.097 RESID 99 (T): C 172.605 172.605 172.193 0.412 RESID 99 (T): CA 61.114 61.114 62.222 -1.108 RESID 99 (T): CB 71.850 71.850 70.483 1.367 RESID 99 (T): H 8.997 8.997 8.568 0.429 RESID 100 (L): N 127.613 127.613 128.501 -0.888 RESID 100 (L): HA 4.949 4.949 4.841 0.108 RESID 100 (L): C 176.666 176.666 175.833 0.833 RESID 100 (L): CA 54.689 54.689 54.013 0.676 RESID 100 (L): CB 43.166 43.166 42.784 0.382 RESID 100 (L): H 8.766 8.766 8.552 0.214 RESID 101 (S): N 119.771 119.771 121.541 -1.770 RESID 101 (S): HA 4.749 4.749 4.981 -0.232 RESID 101 (S): C 173.477 173.477 172.562 0.915 RESID 101 (S): CA 57.514 57.514 56.698 0.816 RESID 101 (S): CB 65.024 65.024 65.326 -0.301 RESID 101 (S): H 8.926 8.926 8.477 0.449 RESID 102 (T): N 117.853 117.853 114.386 3.467 RESID 102 (T): HA 4.618 4.618 5.004 -0.386 RESID 102 (T): C 174.020 174.020 173.700 0.320 RESID 102 (T): CA 61.991 61.991 60.675 1.316 RESID 102 (T): CB 69.972 69.972 71.456 -1.484 RESID 102 (T): H 8.409 8.409 8.218 0.191 RESID 103 (D): N 125.295 125.295 122.011 3.284 RESID 103 (D): HA 4.708 4.708 4.821 -0.113 RESID 103 (D): C 176.908 176.908 177.861 -0.953 RESID 103 (D): CA 53.559 53.559 53.666 -0.107 RESID 103 (D): CB 42.245 42.245 42.475 -0.230 RESID 103 (D): H 8.598 8.598 8.581 0.017 RESID 104 (M): N 122.470 122.470 121.311 1.159 RESID 104 (M): HA 4.270 4.270 4.283 -0.013 RESID 104 (M): C 177.354 177.354 176.745 0.609 RESID 104 (M): CA 57.300 57.300 57.526 -0.226 RESID 104 (M): CB 32.108 32.108 32.647 -0.539 RESID 104 (M): H 8.719 8.719 8.639 0.080 RESID 105 (E): N 118.752 118.752 116.809 1.943 RESID 105 (E): HA 4.236 4.236 4.196 0.040 RESID 105 (E): C 177.172 177.172 176.627 0.545 RESID 105 (E): CA 57.729 57.729 56.620 1.109 RESID 105 (E): CB 29.776 29.776 30.072 -0.296 RESID 105 (E): H 8.306 8.306 8.161 0.145 RESID 106 (M): N 116.736 116.736 115.626 1.110 RESID 106 (M): HA 4.329 4.329 4.153 0.176 RESID 106 (M): C 176.319 176.319 175.879 0.440 RESID 106 (M): CA 55.514 55.514 56.474 -0.959 RESID 106 (M): CB 31.566 31.566 31.434 0.132 RESID 106 (M): H 8.206 8.206 8.026 0.180 RESID 107 (K): N 117.661 117.661 118.034 -0.373 RESID 107 (K): HA 4.086 4.086 4.266 -0.180 RESID 107 (K): C 176.049 176.049 175.732 0.317 RESID 107 (K): CA 57.100 57.100 56.452 0.648 RESID 107 (K): CB 30.890 30.890 32.954 -2.064 RESID 107 (K): H 8.382 8.382 8.404 -0.022 RESID 108 (S): N 113.019 113.019 112.976 0.043 RESID 108 (S): HA 4.566 4.566 4.658 -0.092 RESID 108 (S): C 172.969 172.969 172.571 0.398 RESID 108 (S): CA 56.997 56.997 56.596 0.401 RESID 108 (S): CB 65.035 65.035 65.722 -0.687 RESID 108 (S): H 7.892 7.892 7.484 0.408 RESID 109 (V): N 121.915 121.915 119.389 2.526 RESID 109 (V): HA 4.402 4.402 4.830 -0.428 RESID 109 (V): C 174.706 174.706 174.314 0.392 RESID 109 (V): CA 61.974 61.974 59.918 2.056 RESID 109 (V): CB 33.080 33.080 35.054 -1.974 RESID 109 (V): H 7.878 7.878 7.721 0.157 RESID 110 (Y): N 122.247 122.247 119.738 2.509 RESID 110 (Y): HA 4.336 4.336 5.002 -0.666 RESID 110 (Y): C 173.915 173.915 174.489 -0.574 RESID 110 (Y): CA 57.263 57.263 55.945 1.318 RESID 110 (Y): CB 43.222 43.222 41.891 1.331 RESID 110 (Y): H 8.317 8.317 8.823 -0.506 RESID 111 (Y): N 117.096 117.096 118.203 -1.107 RESID 111 (Y): HA 4.869 4.869 4.725 0.144 RESID 111 (Y): C 175.418 175.418 174.606 0.812 RESID 111 (Y): CA 57.183 57.183 56.689 0.494 RESID 111 (Y): CB 38.681 38.681 37.785 0.896 RESID 111 (Y): H 8.690 8.690 8.488 0.202 RESID 112 (Y): N 120.208 120.208 122.197 -1.989 RESID 112 (Y): HA 4.939 4.939 4.843 0.096 RESID 112 (Y): C 176.674 176.674 176.749 -0.075 RESID 112 (Y): CA 57.567 57.567 59.356 -1.790 RESID 112 (Y): CB 39.924 39.924 37.405 2.519 RESID 112 (Y): H 9.374 9.374 8.758 0.616 RESID 113 (I): N 121.490 121.490 125.574 -4.084 RESID 113 (I): HA 4.821 4.821 4.020 0.801 RESID 113 (I): C 176.329 176.329 176.240 0.089 RESID 113 (I): CA 60.039 60.039 62.041 -2.002 RESID 113 (I): CB 36.965 36.965 38.585 -1.620 RESID 113 (I): H 8.076 8.076 7.950 0.126 RESID 114 (N): N 129.212 129.212 125.571 3.641 RESID 114 (N): HA 4.701 4.701 4.630 0.071 RESID 114 (N): C 175.914 175.914 174.543 1.371 RESID 114 (N): CA 55.022 55.022 54.399 0.623 RESID 114 (N): CB 38.549 38.549 38.458 0.091 RESID 114 (N): H 8.959 8.959 8.198 0.761 RESID 115 (N): N 121.613 121.613 121.819 -0.206 RESID 115 (N): HA 4.869 4.869 4.958 -0.089 RESID 115 (N): C 178.040 178.040 174.437 3.603 RESID 115 (N): CA 52.780 52.780 52.795 -0.015 RESID 115 (N): CB 39.096 39.096 38.385 0.711 RESID 115 (N): H 8.464 8.464 8.480 -0.016 RESID 116 (C): N 120.777 120.777 116.981 3.796 RESID 116 (C): HA 3.744 3.744 3.902 -0.158 RESID 116 (C): C 174.635 174.635 174.154 0.481 RESID 116 (C): CA 60.087 60.087 58.630 1.457 RESID 116 (C): CB 27.456 27.456 28.106 -0.650 RESID 116 (C): H 8.256 8.256 7.898 0.358 RESID 117 (D): N 119.926 119.926 121.428 -1.502 RESID 117 (D): HA 4.899 4.899 4.652 0.247 RESID 117 (D): C 176.225 176.225 175.672 0.553 RESID 117 (D): CA 53.410 53.410 53.042 0.368 RESID 117 (D): CB 40.174 40.174 39.123 1.050 RESID 117 (D): H 8.420 8.420 8.262 0.158 RESID 118 (T): N 116.185 116.185 116.977 -0.792 RESID 118 (T): HA 4.315 4.315 4.189 0.126 RESID 118 (T): C 175.349 175.349 175.610 -0.261 RESID 118 (T): CA 66.029 66.029 67.123 -1.094 RESID 118 (T): CB 69.654 69.654 69.528 0.126 RESID 118 (T): H 7.712 7.712 7.726 -0.014 RESID 119 (D): N 120.938 120.938 121.335 -0.397 RESID 119 (D): HA 4.533 4.533 4.549 -0.016 RESID 119 (D): C 177.991 177.991 177.625 0.366 RESID 119 (D): CA 56.906 56.906 57.155 -0.249 RESID 119 (D): CB 40.937 40.937 40.617 0.320 RESID 119 (D): H 8.730 8.730 8.720 0.010 RESID 120 (A): N 122.818 122.818 117.981 4.837 RESID 120 (A): HA 4.178 4.178 4.310 -0.132 RESID 120 (A): C 178.787 178.787 178.536 0.251 RESID 120 (A): CA 53.891 53.891 54.069 -0.178 RESID 120 (A): CB 18.471 18.471 18.903 -0.432 RESID 120 (A): H 8.033 8.033 8.284 -0.251 RESID 121 (N): N 116.085 116.085 116.919 -0.834 RESID 121 (N): HA 4.634 4.634 4.677 -0.043 RESID 121 (N): C 176.235 176.235 177.229 -0.994 RESID 121 (N): CA 54.496 54.496 54.706 -0.210 RESID 121 (N): CB 38.889 38.889 39.101 -0.212 RESID 121 (N): H 8.128 8.128 8.068 0.060 RESID 122 (V): N 117.803 117.803 119.039 -1.236 RESID 122 (V): HA 3.962 3.962 3.834 0.128 RESID 122 (V): C 176.973 176.973 177.758 -0.785 RESID 122 (V): CA 63.916 63.916 65.478 -1.562 RESID 122 (V): CB 32.895 32.895 31.881 1.014 RESID 122 (V): H 8.262 8.262 8.446 -0.184 RESID 123 (G): N 110.472 110.472 105.300 5.172 RESID 123 (G): C 174.107 174.107 174.580 -0.473 RESID 123 (G): CA 45.401 45.401 45.739 -0.338 RESID 123 (G): H 8.172 8.172 8.180 -0.008 RESID 124 (S): N 113.065 113.065 117.184 -4.119 RESID 124 (S): HA 4.529 4.529 4.350 0.179 RESID 124 (S): C 174.664 174.664 175.279 -0.615 RESID 124 (S): CA 58.981 58.981 58.587 0.394 RESID 124 (S): CB 64.492 64.492 64.044 0.448 RESID 124 (S): H 8.139 8.139 8.089 0.050 RESID 125 (D): N 121.312 121.312 123.055 -1.743 RESID 125 (D): HA 4.707 4.707 4.462 0.245 RESID 125 (D): C 177.029 177.029 176.497 0.532 RESID 125 (D): CA 54.232 54.232 54.663 -0.430 RESID 125 (D): CB 40.878 40.878 41.412 -0.534 RESID 125 (D): H 8.146 8.146 8.541 -0.395 RESID 126 (V): N 123.444 123.444 118.643 4.801 RESID 126 (V): HA 3.826 3.826 3.804 0.022 RESID 126 (V): C 177.304 177.304 177.984 -0.680 RESID 126 (V): CA 65.899 65.899 64.798 1.101 RESID 126 (V): CB 32.222 32.222 31.862 0.360 RESID 126 (V): H 8.474 8.474 8.417 0.057 RESID 127 (E): N 120.874 120.874 120.682 0.192 RESID 127 (E): HA 3.933 3.933 3.994 -0.061 RESID 127 (E): CA 58.660 58.660 58.700 -0.040 RESID 127 (E): CB 29.080 29.080 29.289 -0.209 RESID 127 (E): H 8.504 8.504 8.368 0.136 RESID 128 (H): HA 4.749 4.749 4.926 -0.177 RESID 128 (H): C 174.898 174.898 174.337 0.561 RESID 128 (H): CA 56.448 56.448 54.236 2.212 RESID 128 (H): CB 29.045 29.045 28.178 0.867 RESID 129 (Y): N 122.615 122.615 122.576 0.039 RESID 129 (Y): HA 4.000 4.000 4.303 -0.303 RESID 129 (Y): C 178.544 178.544 176.543 2.001 RESID 129 (Y): CA 62.108 62.108 61.646 0.462 RESID 129 (Y): CB 39.542 39.542 38.774 0.768 RESID 129 (Y): H 8.118 8.118 7.890 0.228 RESID 130 (L): N 116.037 116.037 117.196 -1.159 RESID 130 (L): HA 4.349 4.349 4.283 0.066 RESID 130 (L): C 179.368 179.368 179.165 0.203 RESID 130 (L): CA 58.816 58.816 57.799 1.017 RESID 130 (L): CB 41.369 41.369 41.031 0.338 RESID 130 (L): H 9.092 9.092 8.584 0.508 RESID 131 (T): N 113.629 113.629 107.932 5.697 RESID 131 (T): HA 4.007 4.007 4.232 -0.225 RESID 131 (T): C 177.255 177.255 176.335 0.920 RESID 131 (T): CA 66.505 66.505 64.903 1.601 RESID 131 (T): CB 68.052 68.052 68.958 -0.906 RESID 131 (T): H 8.129 8.129 8.010 0.119 RESID 132 (R): N 124.720 124.720 121.121 3.599 RESID 132 (R): HA 4.116 4.116 4.276 -0.160 RESID 132 (R): C 178.921 178.921 176.773 2.148 RESID 132 (R): CA 60.037 60.037 58.177 1.860 RESID 132 (R): CB 30.274 30.274 30.362 -0.088 RESID 132 (R): H 8.187 8.187 8.272 -0.085 RESID 133 (W): N 120.307 120.307 119.527 0.780 RESID 133 (W): HA 4.227 4.227 4.407 -0.180 RESID 133 (W): C 177.823 177.823 177.018 0.805 RESID 133 (W): CA 62.470 62.470 59.387 3.083 RESID 133 (W): CB 28.755 28.755 30.337 -1.581 RESID 133 (W): H 9.167 9.167 8.169 0.998 RESID 134 (I): N 117.595 117.595 120.611 -3.016 RESID 134 (I): HA 3.583 3.583 3.408 0.175 RESID 134 (I): C 176.333 176.333 176.918 -0.585 RESID 134 (I): CA 60.708 60.708 63.844 -3.136 RESID 134 (I): CB 37.133 37.133 38.057 -0.924 RESID 134 (I): H 9.000 9.000 7.747 1.253 RESID 135 (S): N 116.548 116.548 113.448 3.100 RESID 135 (S): HA 3.931 3.931 3.811 0.120 RESID 135 (S): C 174.339 174.339 175.245 -0.906 RESID 135 (S): CA 62.535 62.535 59.604 2.931 RESID 135 (S): CB 62.820 62.820 62.358 0.461 RESID 135 (S): H 7.592 7.592 7.582 0.010 RESID 136 (L): N 119.693 119.693 121.690 -1.997 RESID 136 (L): HA 4.197 4.197 4.235 -0.038 RESID 136 (L): C 178.376 178.376 177.358 1.018 RESID 136 (L): CA 57.116 57.116 56.948 0.168 RESID 136 (L): CB 42.988 42.988 42.954 0.034 RESID 136 (L): H 7.247 7.247 7.429 -0.182 RESID 137 (Y): N 116.295 116.295 117.108 -0.813 RESID 137 (Y): HA 3.644 3.644 3.885 -0.241 RESID 137 (Y): C 178.142 178.142 177.034 1.108 RESID 137 (Y): CA 61.396 61.396 58.593 2.803 RESID 137 (Y): CB 37.907 37.907 37.991 -0.084 RESID 137 (Y): H 8.057 8.057 7.947 0.110 RESID 138 (I): N 117.755 117.755 121.738 -3.983 RESID 138 (I): HA 3.818 3.818 3.071 0.747 RESID 138 (I): C 176.943 176.943 176.572 0.371 RESID 138 (I): CA 61.684 61.684 61.711 -0.027 RESID 138 (I): CB 36.768 36.768 36.717 0.051 RESID 138 (I): H 8.371 8.371 7.800 0.572 RESID 139 (R): N 118.103 118.103 118.070 0.033 RESID 139 (R): HA 4.075 4.075 4.198 -0.123 RESID 139 (R): C 176.776 176.776 177.456 -0.680 RESID 139 (R): CA 57.529 57.529 58.409 -0.880 RESID 139 (R): CB 29.841 29.841 29.723 0.118 RESID 139 (R): H 6.762 6.762 7.962 -1.200 RESID 140 (I): N 117.603 117.603 117.629 -0.026 RESID 140 (I): HA 3.771 3.771 4.060 -0.289 RESID 140 (I): C 176.448 176.448 176.171 0.277 RESID 140 (I): CA 63.370 63.370 63.037 0.333 RESID 140 (I): CB 38.819 38.819 37.986 0.833 RESID 140 (I): H 7.056 7.056 8.046 -0.990 RESID 141 (F): N 114.969 114.969 117.969 -3.000 RESID 141 (F): HA 4.394 4.394 4.572 -0.178 RESID 141 (F): C 175.503 175.503 174.950 0.553 RESID 141 (F): CA 58.126 58.126 58.751 -0.625 RESID 141 (F): CB 40.438 40.438 41.614 -1.177 RESID 141 (F): H 7.287 7.287 7.907 -0.620 RESID 142 (D): N 116.492 116.492 117.681 -1.189 RESID 142 (D): HA 4.745 4.745 4.907 -0.162 RESID 142 (D): C 175.131 175.131 175.418 -0.287 RESID 142 (D): CA 54.013 54.013 53.754 0.259 RESID 142 (D): CB 42.996 42.996 42.632 0.364 RESID 142 (D): H 7.697 7.697 8.097 -0.400 RESID 143 (L): N 126.435 126.435 122.336 4.099 RESID 143 (L): HA 4.186 4.186 4.321 -0.135 RESID 143 (L): C 177.297 177.297 176.802 0.495 RESID 143 (L): CA 56.940 56.940 56.118 0.822 RESID 143 (L): CB 42.609 42.609 41.847 0.762 RESID 143 (L): H 8.790 8.790 8.667 0.123 RESID 144 (N): N 114.711 114.711 116.208 -1.497 RESID 144 (N): HA 4.823 4.823 4.702 0.121 RESID 144 (N): C 174.879 174.879 174.516 0.363 RESID 144 (N): CA 53.151 53.151 53.528 -0.377 RESID 144 (N): CB 39.695 39.695 39.395 0.300 RESID 144 (N): H 8.569 8.569 7.976 0.593 RESID 145 (F): N 121.472 121.472 121.653 -0.181 RESID 145 (F): HA 4.509 4.509 4.533 -0.024 RESID 145 (F): C 173.397 173.397 173.360 0.037 RESID 145 (F): CA 57.895 57.895 56.347 1.548 RESID 145 (F): CB 38.987 38.987 38.004 0.983 RESID 145 (F): H 7.214 7.214 7.905 -0.691 RESID 146 (V): N 128.813 128.813 124.785 4.028 RESID 146 (V): HA 4.072 4.072 4.427 -0.355 RESID 146 (V): CA 58.698 58.698 58.569 0.129 RESID 146 (V): CB 33.469 33.469 31.795 1.674 RESID 146 (V): H 7.666 7.666 8.023 -0.357 N HA C CA CB H RESID 2 (L): 2.071 -0.373 -0.357 -0.318 0.790 1.000 RESID 3 (T): 1.883 -0.206 -1.711 0.586 0.103 0.786 RESID 4 (L): 2.167 -0.317 ----- 1.017 -0.193 0.193 RESID 5 (P): ----- -0.040 1.945 1.782 -0.213 ----- RESID 6 (E): 0.612 -0.181 0.946 0.537 -0.231 -0.767 RESID 7 (Y): 2.095 -0.531 -0.689 1.699 -1.422 0.517 RESID 8 (N): -0.773 0.322 2.175 0.506 0.533 0.284 RESID 9 (E): 1.176 -0.063 0.830 -0.187 0.180 -0.435 RESID 10 (Q): -0.660 -0.060 0.835 0.777 1.814 -0.103 RESID 11 (I): 2.557 0.092 ----- -2.693 -1.002 0.695 RESID 12 (P): ----- -0.292 2.164 1.779 0.201 ----- RESID 13 (N): -1.569 -0.173 1.037 0.901 -0.513 -0.385 RESID 14 (V): -0.468 -0.128 -0.353 0.110 -0.508 -0.419 RESID 15 (R): 1.709 -0.409 0.512 1.020 0.509 1.002 RESID 16 (S): -2.816 -0.136 0.349 0.749 -0.365 0.288 RESID 17 (L): 1.613 -0.099 -0.063 1.076 1.568 -0.013 RESID 18 (L): -3.884 -0.057 -0.782 -0.658 0.972 -0.051 RESID 19 (T): 0.345 0.092 -0.380 0.256 0.779 -0.149 RESID 20 (K): -0.723 0.364 -0.323 0.088 0.406 -0.790 RESID 21 (W): 1.568 0.840 0.621 -1.037 0.720 0.230 RESID 22 (A): 1.992 0.090 0.170 0.828 0.186 1.366 RESID 23 (K): -3.842 0.030 -0.595 -0.362 1.237 -2.167 RESID 24 (V): 0.282 -0.341 0.137 0.871 0.617 0.194 RESID 25 (E): -1.233 0.052 0.517 0.661 -0.177 0.240 RESID 26 (R): -2.528 0.006 -0.427 0.925 1.239 0.117 RESID 27 (I): -0.856 0.324 -1.065 0.966 1.795 0.144 RESID 28 (Q): -2.554 0.025 0.332 -0.004 -0.156 0.684 RESID 29 (D): 3.758 0.003 0.750 2.823 -2.321 0.218 RESID 30 (V): 1.771 0.066 0.803 -0.300 0.280 -0.221 RESID 31 (Q): -0.493 -0.068 1.030 0.552 0.162 -0.091 RESID 32 (D): -2.400 0.509 2.360 0.506 -0.098 0.699 RESID 33 (G): 3.907 ----- -0.518 1.653 ----- 0.278 RESID 34 (L): 0.203 0.550 0.603 -1.867 2.029 0.397 RESID 35 (Q): -0.500 -0.349 0.232 0.417 0.066 0.260 RESID 36 (L): 0.336 0.096 -2.284 2.799 2.051 1.747 RESID 37 (D): 2.072 0.569 0.410 -0.328 0.096 -0.041 RESID 38 (V): -0.329 0.410 -1.078 -1.746 2.970 1.289 RESID 39 (R): 2.439 0.097 -1.777 -0.358 -0.134 0.474 RESID 40 (L): 6.277 -0.042 -0.144 0.784 1.419 -0.232 RESID 41 (K): -2.921 0.234 ----- -1.508 1.233 0.939 RESID 42 (T): ----- -0.291 0.666 1.509 -0.416 ----- RESID 43 (D): -2.577 -0.069 1.826 -1.086 0.345 -0.412 RESID 44 (T): -1.640 0.282 -1.418 1.043 -0.122 -0.548 RESID 45 (L): 4.342 0.062 0.286 -0.416 -0.820 0.325 RESID 46 (L): 0.160 0.233 -1.325 -0.123 1.841 0.517 RESID 47 (E): 3.458 0.674 -0.891 -1.479 1.341 1.031 RESID 48 (L): 1.777 0.334 -0.569 1.017 1.956 1.676 RESID 49 (H): 1.755 -0.187 -0.099 2.087 1.350 0.949 RESID 50 (I): -2.255 0.496 1.383 1.377 0.794 0.343 RESID 51 (Y): 1.547 0.056 -2.286 0.593 0.319 1.484 RESID 52 (Y): -4.056 -0.452 -0.213 -0.419 -0.151 -0.240 RESID 53 (D): 4.980 -0.078 0.486 1.272 -0.610 -0.272 RESID 54 (H): 2.968 -0.535 -0.057 1.678 1.850 -0.241 RESID 55 (V): 1.722 -0.218 1.227 -0.283 -0.552 0.453 RESID 56 (Y): 1.080 -0.481 -0.243 1.645 0.575 0.032 RESID 57 (H): 0.032 -0.398 -0.098 -0.409 -2.330 0.105 RESID 58 (V): -7.373 0.164 ----- -1.959 0.792 -0.917 RESID 59 (P): ----- 0.297 -1.196 -0.295 -1.742 ----- RESID 60 (S): 1.744 0.324 ----- 1.044 0.503 0.653 RESID 61 (I): ----- 1.146 1.938 -1.097 0.058 ----- RESID 62 (K): -3.481 0.952 0.230 -1.585 0.652 0.045 RESID 63 (F): -5.577 1.133 -0.484 1.432 0.066 1.973 RESID 64 (R): -1.912 0.173 -0.827 0.764 2.427 0.790 RESID 65 (L): -3.083 0.694 -2.703 -2.416 3.892 0.360 RESID 66 (W): -2.025 0.186 0.540 -1.404 -0.258 0.020 RESID 67 (S): -0.887 0.130 -0.089 0.356 1.550 0.428 RESID 68 (L): -4.324 0.295 -0.120 -1.494 0.957 0.070 RESID 69 (D): -0.824 -0.125 0.431 0.852 -0.932 0.871 RESID 70 (T): 0.020 0.014 -0.297 -0.190 1.199 -0.081 RESID 71 (E): 1.872 0.175 -0.849 -1.745 0.719 -0.049 RESID 72 (E): 2.475 -0.267 0.076 1.207 -0.717 0.395 RESID 73 (D): -1.580 0.196 0.547 -0.596 1.456 -0.175 RESID 74 (I): 8.317 -0.121 0.012 0.718 0.229 -0.040 RESID 75 (S): 3.889 0.378 0.036 -0.017 1.288 0.371 RESID 76 (S): 2.783 0.089 -0.277 -0.170 0.389 0.520 RESID 77 (L): 9.868 -0.016 1.936 0.362 -1.327 -0.227 RESID 78 (R): 1.805 0.184 0.410 -0.384 0.073 0.695 RESID 79 (L): 1.076 -0.017 1.477 -0.014 0.251 -0.004 RESID 80 (L): -0.552 0.028 0.119 -0.194 1.040 0.134 RESID 81 (T): -0.379 -0.177 -0.530 -0.553 0.544 0.273 RESID 82 (L): -0.004 -0.175 1.197 0.412 1.613 -0.090 RESID 83 (S): 2.663 0.269 -0.783 -1.731 1.254 0.561 RESID 84 (D): -0.298 -0.099 -0.276 1.406 1.311 0.162 RESID 85 (S): -1.887 -0.096 1.307 0.021 -0.368 0.022 RESID 86 (E): 2.324 -0.114 0.873 0.668 1.057 0.173 RESID 87 (L): 0.092 -0.170 0.447 0.610 0.903 0.326 RESID 88 (R): -2.573 -0.046 -1.351 1.382 0.211 -0.546 RESID 89 (S): -1.607 0.266 -0.514 -0.417 0.630 -0.491 RESID 90 (I): 2.286 0.078 -0.999 0.970 1.516 0.153 RESID 91 (L): 0.406 0.288 -1.079 -1.593 0.950 0.186 RESID 92 (N): 1.045 0.088 0.511 -0.877 -1.873 0.474 RESID 93 (L): -2.833 -0.548 -1.159 0.865 0.630 -0.523 RESID 94 (G): -2.729 ----- 0.577 0.271 ----- 0.066 RESID 95 (T): 0.034 -0.227 0.715 1.043 -1.034 0.739 RESID 96 (F): 0.542 0.055 -1.028 0.506 -1.223 0.066 RESID 97 (S): 0.023 0.084 0.052 -0.671 -0.144 0.530 RESID 98 (V): -0.090 0.905 1.146 -1.397 -0.941 0.086 RESID 99 (T): 0.257 0.097 0.412 -1.108 1.367 0.429 RESID 100 (L): -0.888 0.108 0.833 0.676 0.382 0.214 RESID 101 (S): -1.770 -0.232 0.915 0.816 -0.301 0.449 RESID 102 (T): 3.467 -0.386 0.320 1.316 -1.484 0.191 RESID 103 (D): 3.284 -0.113 -0.953 -0.107 -0.230 0.017 RESID 104 (M): 1.159 -0.013 0.609 -0.226 -0.539 0.080 RESID 105 (E): 1.943 0.040 0.545 1.109 -0.296 0.145 RESID 106 (M): 1.110 0.176 0.440 -0.959 0.132 0.180 RESID 107 (K): -0.373 -0.180 0.317 0.648 -2.064 -0.022 RESID 108 (S): 0.043 -0.092 0.398 0.401 -0.687 0.408 RESID 109 (V): 2.526 -0.428 0.392 2.056 -1.974 0.157 RESID 110 (Y): 2.509 -0.666 -0.574 1.318 1.331 -0.506 RESID 111 (Y): -1.107 0.144 0.812 0.494 0.896 0.202 RESID 112 (Y): -1.989 0.096 -0.075 -1.790 2.519 0.616 RESID 113 (I): -4.084 0.801 0.089 -2.002 -1.620 0.126 RESID 114 (N): 3.641 0.071 1.371 0.623 0.091 0.761 RESID 115 (N): -0.206 -0.089 3.603 -0.015 0.711 -0.016 RESID 116 (C): 3.796 -0.158 0.481 1.457 -0.650 0.358 RESID 117 (D): -1.502 0.247 0.553 0.368 1.050 0.158 RESID 118 (T): -0.792 0.126 -0.261 -1.094 0.126 -0.014 RESID 119 (D): -0.397 -0.016 0.366 -0.249 0.320 0.010 RESID 120 (A): 4.837 -0.132 0.251 -0.178 -0.432 -0.251 RESID 121 (N): -0.834 -0.043 -0.994 -0.210 -0.212 0.060 RESID 122 (V): -1.236 0.128 -0.785 -1.562 1.014 -0.184 RESID 123 (G): 5.172 ----- -0.473 -0.338 ----- -0.008 RESID 124 (S): -4.119 0.179 -0.615 0.394 0.448 0.050 RESID 125 (D): -1.743 0.245 0.532 -0.430 -0.534 -0.395 RESID 126 (V): 4.801 0.022 -0.680 1.101 0.360 0.057 RESID 127 (E): 0.192 -0.061 ----- -0.040 -0.209 0.136 RESID 128 (H): ----- -0.177 0.561 2.212 0.867 ----- RESID 129 (Y): 0.039 -0.303 2.001 0.462 0.768 0.228 RESID 130 (L): -1.159 0.066 0.203 1.017 0.338 0.508 RESID 131 (T): 5.697 -0.225 0.920 1.601 -0.906 0.119 RESID 132 (R): 3.599 -0.160 2.148 1.860 -0.088 -0.085 RESID 133 (W): 0.780 -0.180 0.805 3.083 -1.581 0.998 RESID 134 (I): -3.016 0.175 -0.585 -3.136 -0.924 1.253 RESID 135 (S): 3.100 0.120 -0.906 2.931 0.461 0.010 RESID 136 (L): -1.997 -0.038 1.018 0.168 0.034 -0.182 RESID 137 (Y): -0.813 -0.241 1.108 2.803 -0.084 0.110 RESID 138 (I): -3.983 0.747 0.371 -0.027 0.051 0.572 RESID 139 (R): 0.033 -0.123 -0.680 -0.880 0.118 -1.200 RESID 140 (I): -0.026 -0.289 0.277 0.333 0.833 -0.990 RESID 141 (F): -3.000 -0.178 0.553 -0.625 -1.177 -0.620 RESID 142 (D): -1.189 -0.162 -0.287 0.259 0.364 -0.400 RESID 143 (L): 4.099 -0.135 0.495 0.822 0.762 0.123 RESID 144 (N): -1.497 0.121 0.363 -0.377 0.300 0.593 RESID 145 (F): -0.181 -0.024 0.037 1.548 0.983 -0.691 RESID 146 (V): 4.028 -0.355 ----- 0.129 1.674 -0.357 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 140 Average Difference: -0.342 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 149 Average Difference: -0.046 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 139 Average Difference: -0.156 +/- 0.975 ppm DATA CS_STAT_INFO CA RMS: 1.192 ppm Count: 146 Average Difference: -0.223 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.097 ppm Count: 143 Average Difference: -0.307 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 140 Average Difference: -0.176 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 1 (M): N 121.461 121.461 117.991 3.470 RESID 1 (M): HA 4.581 4.581 4.514 0.067 RESID 1 (M): C 175.184 175.184 176.120 -0.936 RESID 1 (M): CA 55.447 55.447 56.818 -1.371 RESID 1 (M): CB 34.107 34.107 33.406 0.701 RESID 1 (M): H 8.431 8.431 8.505 -0.074 RESID 2 (L): N 123.575 123.575 123.923 -0.348 RESID 2 (L): HA 4.470 4.470 4.454 0.016 RESID 2 (L): C 176.479 176.479 177.315 -0.836 RESID 2 (L): CA 54.544 54.544 56.108 -1.564 RESID 2 (L): CB 43.200 43.200 41.987 1.213 RESID 2 (L): H 8.678 8.678 7.641 1.037 RESID 3 (T): N 119.326 119.326 118.449 0.877 RESID 3 (T): HA 4.398 4.398 4.698 -0.300 RESID 3 (T): C 173.920 173.920 175.830 -1.910 RESID 3 (T): CA 61.025 61.025 61.201 -0.176 RESID 3 (T): CB 71.090 71.090 70.592 0.498 RESID 3 (T): H 8.541 8.541 7.925 0.616 RESID 4 (L): N 122.107 122.107 120.449 1.658 RESID 4 (L): HA 3.288 3.288 3.387 -0.099 RESID 4 (L): CA 59.092 59.092 58.187 0.905 RESID 4 (L): CB 38.806 38.806 39.025 -0.219 RESID 4 (L): H 8.777 8.777 8.678 0.099 RESID 5 (P): HA 4.346 4.346 4.389 -0.043 RESID 5 (P): C 179.812 179.812 177.658 2.154 RESID 5 (P): CA 66.260 66.260 64.923 1.337 RESID 5 (P): CB 31.059 31.059 31.105 -0.046 RESID 6 (E): N 117.744 117.744 117.266 0.478 RESID 6 (E): HA 4.026 4.026 4.217 -0.191 RESID 6 (E): C 178.359 178.359 177.254 1.105 RESID 6 (E): CA 59.103 59.103 58.295 0.808 RESID 6 (E): CB 30.270 30.270 30.247 0.023 RESID 6 (E): H 7.088 7.088 7.907 -0.819 RESID 7 (Y): N 120.825 120.825 118.106 2.719 RESID 7 (Y): HA 3.895 3.895 4.452 -0.557 RESID 7 (Y): C 176.641 176.641 177.267 -0.626 RESID 7 (Y): CA 61.519 61.519 59.686 1.833 RESID 7 (Y): CB 37.727 37.727 39.346 -1.619 RESID 7 (Y): H 8.310 8.310 7.735 0.575 RESID 8 (N): N 118.086 118.086 118.831 -0.745 RESID 8 (N): HA 4.318 4.318 3.970 0.348 RESID 8 (N): C 179.060 179.060 177.884 1.176 RESID 8 (N): CA 55.774 55.774 55.713 0.061 RESID 8 (N): CB 38.309 38.309 37.733 0.576 RESID 8 (N): H 8.791 8.791 8.627 0.164 RESID 9 (E): N 120.057 120.057 119.067 0.990 RESID 9 (E): HA 4.113 4.113 4.152 -0.039 RESID 9 (E): C 177.853 177.853 177.070 0.783 RESID 9 (E): CA 58.506 58.506 58.530 -0.024 RESID 9 (E): CB 29.641 29.641 29.346 0.295 RESID 9 (E): H 8.013 8.013 8.499 -0.486 RESID 10 (Q): N 116.468 116.468 116.450 0.018 RESID 10 (Q): HA 4.450 4.450 4.584 -0.134 RESID 10 (Q): C 177.470 177.470 176.319 1.151 RESID 10 (Q): CA 56.997 56.997 55.085 1.912 RESID 10 (Q): CB 30.725 30.725 29.714 1.011 RESID 10 (Q): H 7.488 7.488 7.736 -0.248 RESID 11 (I): N 124.393 124.393 122.289 2.104 RESID 11 (I): HA 3.828 3.828 3.731 0.097 RESID 11 (I): CA 63.506 63.506 66.025 -2.519 RESID 11 (I): CB 34.258 34.258 35.387 -1.129 RESID 11 (I): H 7.605 7.605 7.075 0.530 RESID 12 (P): HA 4.237 4.237 4.531 -0.294 RESID 12 (P): C 179.113 179.113 177.273 1.840 RESID 12 (P): CA 66.427 66.427 64.596 1.831 RESID 12 (P): CB 31.077 31.077 30.717 0.360 RESID 13 (N): N 115.499 115.499 118.037 -2.538 RESID 13 (N): HA 4.592 4.592 4.750 -0.158 RESID 13 (N): C 178.208 178.208 177.122 1.086 RESID 13 (N): CA 55.791 55.791 55.053 0.738 RESID 13 (N): CB 38.044 38.044 38.497 -0.453 RESID 13 (N): H 7.793 7.793 8.130 -0.337 RESID 14 (V): N 121.205 121.205 121.066 0.139 RESID 14 (V): HA 3.700 3.700 3.843 -0.143 RESID 14 (V): C 176.999 176.999 177.381 -0.382 RESID 14 (V): CA 66.544 66.544 66.428 0.116 RESID 14 (V): CB 31.425 31.425 31.848 -0.423 RESID 14 (V): H 7.704 7.704 7.818 -0.114 RESID 15 (R): N 121.067 121.067 118.590 2.477 RESID 15 (R): HA 3.714 3.714 4.043 -0.329 RESID 15 (R): C 178.150 178.150 177.679 0.471 RESID 15 (R): CA 60.520 60.520 59.573 0.947 RESID 15 (R): CB 30.215 30.215 29.881 0.334 RESID 15 (R): H 8.855 8.855 7.787 1.068 RESID 16 (S): N 112.741 112.741 115.169 -2.428 RESID 16 (S): HA 4.245 4.245 4.348 -0.103 RESID 16 (S): C 177.177 177.177 176.862 0.315 RESID 16 (S): CA 61.756 61.756 60.841 0.915 RESID 16 (S): CB 62.785 62.785 62.982 -0.197 RESID 16 (S): H 7.987 7.987 7.622 0.365 RESID 17 (L): N 122.703 122.703 120.615 2.088 RESID 17 (L): HA 4.257 4.257 4.274 -0.017 RESID 17 (L): C 179.350 179.350 179.128 0.222 RESID 17 (L): CA 58.484 58.484 57.648 0.836 RESID 17 (L): CB 42.475 42.475 40.928 1.547 RESID 17 (L): H 7.728 7.728 7.702 0.026 RESID 18 (L): N 116.536 116.536 120.972 -4.436 RESID 18 (L): HA 4.231 4.231 4.282 -0.051 RESID 18 (L): C 178.556 178.556 178.976 -0.420 RESID 18 (L): CA 57.275 57.275 57.214 0.061 RESID 18 (L): CB 41.716 41.716 40.937 0.779 RESID 18 (L): H 8.367 8.367 8.028 0.339 RESID 19 (T): N 111.172 111.172 109.525 1.647 RESID 19 (T): HA 4.072 4.072 4.079 -0.007 RESID 19 (T): C 175.433 175.433 175.712 -0.279 RESID 19 (T): CA 65.421 65.421 64.672 0.749 RESID 19 (T): CB 69.541 69.541 68.800 0.741 RESID 19 (T): H 7.926 7.926 8.172 -0.246 RESID 20 (K): N 117.696 117.696 118.826 -1.130 RESID 20 (K): HA 4.351 4.351 4.199 0.152 RESID 20 (K): C 176.229 176.229 176.390 -0.161 RESID 20 (K): CA 56.514 56.514 56.474 0.040 RESID 20 (K): CB 32.349 32.349 32.730 -0.381 RESID 20 (K): H 7.350 7.350 7.998 -0.648 RESID 21 (W): N 123.258 123.258 121.659 1.599 RESID 21 (W): HA 4.768 4.768 3.794 0.974 RESID 21 (W): C 177.333 177.333 177.194 0.139 RESID 21 (W): CA 54.466 54.466 56.355 -1.889 RESID 21 (W): CB 28.882 28.882 27.799 1.083 RESID 21 (W): H 7.710 7.710 7.274 0.436 RESID 22 (A): N 133.336 133.336 129.444 3.892 RESID 22 (A): HA 4.146 4.146 4.069 0.077 RESID 22 (A): C 177.467 177.467 177.369 0.098 RESID 22 (A): CA 54.855 54.855 53.834 1.021 RESID 22 (A): CB 18.964 18.964 18.761 0.204 RESID 22 (A): H 9.658 9.658 8.352 1.306 RESID 23 (K): N 111.352 111.352 115.298 -3.946 RESID 23 (K): HA 4.000 4.000 4.021 -0.021 RESID 23 (K): C 175.467 175.467 175.921 -0.454 RESID 23 (K): CA 56.522 56.522 56.842 -0.320 RESID 23 (K): CB 33.306 33.306 32.165 1.141 RESID 23 (K): H 5.756 5.756 8.145 -2.389 RESID 24 (V): N 119.937 119.937 119.971 -0.034 RESID 24 (V): HA 3.378 3.378 3.747 -0.369 RESID 24 (V): C 175.634 175.634 175.424 0.210 RESID 24 (V): CA 64.463 64.463 63.740 0.723 RESID 24 (V): CB 32.021 32.021 31.578 0.443 RESID 24 (V): H 7.179 7.179 6.943 0.236 RESID 25 (E): N 127.218 127.218 128.228 -1.010 RESID 25 (E): HA 4.408 4.408 4.421 -0.013 RESID 25 (E): C 176.448 176.448 176.371 0.077 RESID 25 (E): CA 56.976 56.976 56.208 0.768 RESID 25 (E): CB 31.406 31.406 31.800 -0.394 RESID 25 (E): H 9.017 9.017 8.846 0.171 RESID 26 (R): N 117.397 117.397 120.153 -2.756 RESID 26 (R): HA 4.527 4.527 4.618 -0.091 RESID 26 (R): C 173.508 173.508 174.153 -0.645 RESID 26 (R): CA 56.216 56.216 55.008 1.208 RESID 26 (R): CB 33.963 33.963 33.727 0.236 RESID 26 (R): H 7.521 7.521 7.608 -0.087 RESID 27 (I): N 123.297 123.297 124.802 -1.505 RESID 27 (I): HA 4.681 4.681 4.396 0.285 RESID 27 (I): C 173.872 173.872 174.597 -0.725 RESID 27 (I): CA 61.090 61.090 60.526 0.564 RESID 27 (I): CB 40.685 40.685 38.755 1.930 RESID 27 (I): H 8.662 8.662 8.501 0.161 RESID 28 (Q): N 125.810 125.810 128.240 -2.430 RESID 28 (Q): HA 4.752 4.752 4.773 -0.021 RESID 28 (Q): C 174.329 174.329 173.983 0.346 RESID 28 (Q): CA 54.069 54.069 54.007 0.062 RESID 28 (Q): CB 32.942 32.942 33.149 -0.207 RESID 28 (Q): H 9.282 9.282 8.594 0.688 RESID 29 (D): N 125.001 125.001 120.970 4.031 RESID 29 (D): HA 4.886 4.886 4.865 0.021 RESID 29 (D): C 175.522 175.522 174.727 0.795 RESID 29 (D): CA 55.456 55.456 52.598 2.858 RESID 29 (D): CB 41.323 41.323 43.845 -2.522 RESID 29 (D): H 8.666 8.666 8.472 0.194 RESID 30 (V): N 116.978 116.978 113.615 3.363 RESID 30 (V): HA 4.644 4.644 4.513 0.131 RESID 30 (V): C 175.448 175.448 174.833 0.615 RESID 30 (V): CA 59.178 59.178 59.383 -0.205 RESID 30 (V): CB 35.124 35.124 34.830 0.294 RESID 30 (V): H 7.784 7.784 7.854 -0.070 RESID 31 (Q): N 121.763 121.763 122.869 -1.106 RESID 31 (Q): HA 4.033 4.033 4.167 -0.134 RESID 31 (Q): C 176.620 176.620 175.458 1.162 RESID 31 (Q): CA 58.183 58.183 57.510 0.673 RESID 31 (Q): CB 28.042 28.042 28.016 0.026 RESID 31 (Q): H 8.515 8.515 8.582 -0.067 RESID 32 (D): N 121.199 121.199 121.511 -0.312 RESID 32 (D): HA 4.975 4.975 4.517 0.458 RESID 32 (D): C 176.998 176.998 174.764 2.234 RESID 32 (D): CA 55.528 55.528 54.986 0.542 RESID 32 (D): CB 40.659 40.659 39.302 1.357 RESID 32 (D): H 9.134 9.134 8.437 0.697 RESID 33 (G): N 106.691 106.691 103.018 3.673 RESID 33 (G): C 171.453 171.453 172.160 -0.707 RESID 33 (G): CA 47.365 47.365 45.854 1.511 RESID 33 (G): H 8.104 8.104 7.839 0.265 RESID 34 (L): N 119.801 119.801 119.717 0.084 RESID 34 (L): HA 5.283 5.283 5.026 0.257 RESID 34 (L): C 174.568 174.568 174.168 0.400 RESID 34 (L): CA 53.568 53.568 54.914 -1.346 RESID 34 (L): CB 49.272 49.272 47.005 2.267 RESID 34 (L): H 8.491 8.491 8.053 0.438 RESID 35 (Q): N 121.349 121.349 121.357 -0.008 RESID 35 (Q): HA 5.217 5.217 5.485 -0.268 RESID 35 (Q): C 174.530 174.530 173.947 0.583 RESID 35 (Q): CA 54.764 54.764 54.668 0.096 RESID 35 (Q): CB 31.480 31.480 31.541 -0.061 RESID 35 (Q): H 8.992 8.992 8.851 0.141 RESID 36 (L): N 126.882 126.882 126.102 0.780 RESID 36 (L): HA 5.358 5.358 5.009 0.349 RESID 36 (L): C 174.519 174.519 176.380 -1.861 RESID 36 (L): CA 54.931 54.931 52.023 2.908 RESID 36 (L): CB 45.251 45.251 43.502 1.749 RESID 36 (L): H 9.826 9.826 8.109 1.717 RESID 37 (D): N 122.748 122.748 121.175 1.573 RESID 37 (D): HA 5.449 5.449 4.915 0.534 RESID 37 (D): C 175.197 175.197 175.254 -0.057 RESID 37 (D): CA 53.379 53.379 53.774 -0.395 RESID 37 (D): CB 42.062 42.062 41.390 0.672 RESID 37 (D): H 8.556 8.556 8.088 0.468 RESID 38 (V): N 124.835 124.835 122.973 1.862 RESID 38 (V): HA 4.141 4.141 3.650 0.491 RESID 38 (V): C 174.081 174.081 175.352 -1.271 RESID 38 (V): CA 60.442 60.442 61.928 -1.486 RESID 38 (V): CB 34.594 34.594 32.450 2.144 RESID 38 (V): H 9.495 9.495 8.490 1.005 RESID 39 (R): N 131.221 131.221 126.332 4.889 RESID 39 (R): HA 4.516 4.516 4.522 -0.006 RESID 39 (R): C 174.144 174.144 175.561 -1.417 RESID 39 (R): CA 53.504 53.504 53.831 -0.327 RESID 39 (R): CB 28.119 28.119 28.532 -0.413 RESID 39 (R): H 9.046 9.046 7.945 1.101 RESID 40 (L): N 129.501 129.501 123.152 6.349 RESID 40 (L): HA 4.026 4.026 4.058 -0.032 RESID 40 (L): C 176.934 176.934 177.432 -0.498 RESID 40 (L): CA 57.863 57.863 57.021 0.842 RESID 40 (L): CB 43.748 43.748 42.458 1.290 RESID 40 (L): H 7.786 7.786 8.342 -0.556 RESID 41 (K): N 112.553 112.553 115.951 -3.398 RESID 41 (K): HA 4.694 4.694 4.488 0.206 RESID 41 (K): CA 54.179 54.179 55.134 -0.955 RESID 41 (K): CB 36.003 36.003 35.167 0.836 RESID 41 (K): H 8.313 8.313 7.345 0.968 RESID 42 (T): HA 3.860 3.860 4.106 -0.246 RESID 42 (T): C 174.883 174.883 174.143 0.740 RESID 42 (T): CA 66.494 66.494 65.310 1.184 RESID 42 (T): CB 68.508 68.508 68.878 -0.370 RESID 43 (D): N 114.795 114.795 117.137 -2.342 RESID 43 (D): HA 4.829 4.829 4.977 -0.148 RESID 43 (D): C 176.791 176.791 175.129 1.662 RESID 43 (D): CA 52.921 52.921 53.692 -0.771 RESID 43 (D): CB 42.070 42.070 41.534 0.536 RESID 43 (D): H 7.759 7.759 8.123 -0.364 RESID 44 (T): N 115.323 115.323 115.719 -0.396 RESID 44 (T): HA 5.303 5.303 4.848 0.455 RESID 44 (T): C 171.480 171.480 172.708 -1.228 RESID 44 (T): CA 62.732 62.732 61.171 1.561 RESID 44 (T): CB 72.378 72.378 72.177 0.201 RESID 44 (T): H 7.551 7.551 8.188 -0.637 RESID 45 (L): N 130.323 130.323 126.120 4.203 RESID 45 (L): HA 4.954 4.954 5.007 -0.053 RESID 45 (L): C 174.048 174.048 173.986 0.062 RESID 45 (L): CA 53.357 53.357 53.388 -0.031 RESID 45 (L): CB 45.735 45.735 46.056 -0.321 RESID 45 (L): H 9.590 9.590 8.647 0.943 RESID 46 (L): N 127.468 127.468 127.427 0.041 RESID 46 (L): HA 5.150 5.150 5.084 0.066 RESID 46 (L): C 173.309 173.309 175.117 -1.808 RESID 46 (L): CA 53.587 53.587 53.793 -0.206 RESID 46 (L): CB 45.122 45.122 43.395 1.727 RESID 46 (L): H 9.673 9.673 9.005 0.668 RESID 47 (E): N 131.371 131.371 128.009 3.362 RESID 47 (E): HA 5.222 5.222 4.804 0.418 RESID 47 (E): C 173.970 173.970 174.726 -0.756 RESID 47 (E): CA 54.673 54.673 55.843 -1.171 RESID 47 (E): CB 31.910 31.910 31.195 0.715 RESID 47 (E): H 9.400 9.400 8.422 0.978 RESID 48 (L): N 129.742 129.742 127.420 2.322 RESID 48 (L): HA 4.987 4.987 4.377 0.610 RESID 48 (L): C 174.115 174.115 174.722 -0.607 RESID 48 (L): CA 54.673 54.673 54.080 0.593 RESID 48 (L): CB 45.638 45.638 44.682 0.956 RESID 48 (L): H 9.433 9.433 7.888 1.545 RESID 49 (H): N 126.356 126.356 122.936 3.420 RESID 49 (H): HA 5.420 5.420 5.522 -0.102 RESID 49 (H): C 174.293 174.293 174.648 -0.355 RESID 49 (H): CA 55.626 55.626 53.590 2.036 RESID 49 (H): CB 33.850 33.850 31.535 2.315 RESID 49 (H): H 9.575 9.575 8.685 0.890 RESID 50 (I): N 123.679 123.679 125.968 -2.289 RESID 50 (I): HA 5.246 5.246 4.569 0.677 RESID 50 (I): C 175.021 175.021 173.995 1.026 RESID 50 (I): CA 60.592 60.592 59.976 0.616 RESID 50 (I): CB 40.771 40.771 40.076 0.695 RESID 50 (I): H 8.991 8.991 8.668 0.323 RESID 51 (Y): N 126.281 126.281 125.711 0.570 RESID 51 (Y): HA 5.471 5.471 5.290 0.181 RESID 51 (Y): C 171.145 171.145 173.386 -2.241 RESID 51 (Y): CA 55.612 55.612 55.566 0.046 RESID 51 (Y): CB 41.121 41.121 40.643 0.478 RESID 51 (Y): H 9.189 9.189 7.867 1.322 RESID 52 (Y): N 120.025 120.025 126.380 -6.355 RESID 52 (Y): HA 3.807 3.807 4.138 -0.331 RESID 52 (Y): C 173.874 173.874 174.073 -0.199 RESID 52 (Y): CA 56.962 56.962 58.121 -1.159 RESID 52 (Y): CB 39.544 39.544 38.883 0.661 RESID 52 (Y): H 7.985 7.985 8.482 -0.497 RESID 53 (D): N 127.411 127.411 127.210 0.201 RESID 53 (D): HA 4.693 4.693 4.746 -0.053 RESID 53 (D): C 175.962 175.962 175.703 0.259 RESID 53 (D): CA 52.977 52.977 52.014 0.963 RESID 53 (D): CB 43.028 43.028 42.333 0.695 RESID 53 (D): H 7.449 7.449 8.235 -0.786 RESID 54 (H): N 124.486 124.486 123.591 0.895 RESID 54 (H): HA 3.979 3.979 4.302 -0.323 RESID 54 (H): C 175.406 175.406 174.981 0.425 RESID 54 (H): CA 58.617 58.617 56.896 1.721 RESID 54 (H): CB 31.417 31.417 29.386 2.031 RESID 54 (H): H 8.512 8.512 8.794 -0.282 RESID 55 (V): N 120.625 120.625 119.334 1.291 RESID 55 (V): HA 3.536 3.536 3.674 -0.138 RESID 55 (V): C 177.379 177.379 176.086 1.293 RESID 55 (V): CA 65.174 65.174 64.038 1.136 RESID 55 (V): CB 31.274 31.274 32.031 -0.757 RESID 55 (V): H 8.397 8.397 7.584 0.813 RESID 56 (Y): N 115.771 115.771 115.058 0.713 RESID 56 (Y): HA 4.266 4.266 4.769 -0.503 RESID 56 (Y): C 174.645 174.645 175.236 -0.591 RESID 56 (Y): CA 58.726 58.726 57.270 1.456 RESID 56 (Y): CB 39.566 39.566 39.548 0.018 RESID 56 (Y): H 7.641 7.641 7.216 0.425 RESID 57 (H): N 116.177 116.177 116.262 -0.085 RESID 57 (H): HA 3.747 3.747 4.167 -0.420 RESID 57 (H): C 172.860 172.860 173.592 -0.732 RESID 57 (H): CA 56.648 56.648 57.514 -0.866 RESID 57 (H): CB 25.302 25.302 26.827 -1.525 RESID 57 (H): H 7.764 7.764 7.854 -0.090 RESID 58 (V): N 104.729 104.729 110.174 -5.445 RESID 58 (V): HA 4.700 4.700 4.607 0.093 RESID 58 (V): CA 56.332 56.332 58.672 -2.340 RESID 58 (V): CB 34.213 34.213 33.843 0.370 RESID 58 (V): H 6.310 6.310 7.303 -0.993 RESID 59 (P): HA 4.345 4.345 4.058 0.287 RESID 59 (P): C 174.254 174.254 175.047 -0.793 RESID 59 (P): CA 61.590 61.590 61.862 -0.272 RESID 59 (P): CB 29.776 29.776 31.516 -1.740 RESID 60 (S): N 116.530 116.530 114.804 1.726 RESID 60 (S): HA 4.899 4.899 4.686 0.213 RESID 60 (S): CA 57.691 57.691 55.870 1.821 RESID 60 (S): CB 66.483 66.483 64.489 1.994 RESID 60 (S): H 8.854 8.854 7.888 0.966 RESID 61 (I): HA 5.704 5.704 4.435 1.269 RESID 61 (I): C 176.160 176.160 174.060 2.100 RESID 61 (I): CA 59.918 59.918 61.027 -1.109 RESID 61 (I): CB 42.789 42.789 42.480 0.309 RESID 62 (K): N 123.794 123.794 126.667 -2.873 RESID 62 (K): HA 5.694 5.694 4.916 0.778 RESID 62 (K): C 174.598 174.598 174.472 0.126 RESID 62 (K): CA 54.508 54.508 56.073 -1.565 RESID 62 (K): CB 35.703 35.703 35.184 0.519 RESID 62 (K): H 9.011 9.011 8.446 0.565 RESID 63 (F): N 116.267 116.267 122.769 -6.502 RESID 63 (F): HA 6.313 6.313 5.381 0.932 RESID 63 (F): C 173.139 173.139 173.578 -0.439 RESID 63 (F): CA 56.593 56.593 55.325 1.268 RESID 63 (F): CB 42.941 42.941 42.970 -0.029 RESID 63 (F): H 9.776 9.776 8.006 1.770 RESID 64 (R): N 116.428 116.428 118.785 -2.357 RESID 64 (R): HA 4.781 4.781 4.821 -0.040 RESID 64 (R): C 173.867 173.867 174.685 -0.818 RESID 64 (R): CA 55.757 55.757 54.659 1.098 RESID 64 (R): CB 35.068 35.068 33.618 1.450 RESID 64 (R): H 9.257 9.257 8.371 0.886 RESID 65 (L): N 121.826 121.826 123.134 -1.308 RESID 65 (L): HA 5.449 5.449 4.520 0.929 RESID 65 (L): C 174.002 174.002 176.889 -2.887 RESID 65 (L): CA 53.826 53.826 55.386 -1.560 RESID 65 (L): CB 46.672 46.672 43.013 3.659 RESID 65 (L): H 9.041 9.041 8.756 0.285 RESID 66 (W): N 120.671 120.671 121.568 -0.897 RESID 66 (W): HA 5.323 5.323 5.198 0.125 RESID 66 (W): C 175.763 175.763 175.324 0.439 RESID 66 (W): CA 55.082 55.082 56.831 -1.749 RESID 66 (W): CB 33.171 33.171 33.835 -0.664 RESID 66 (W): H 9.366 9.366 8.519 0.847 RESID 67 (S): N 117.273 117.273 117.313 -0.040 RESID 67 (S): HA 5.297 5.297 5.089 0.208 RESID 67 (S): C 174.327 174.327 174.140 0.187 RESID 67 (S): CA 56.883 56.883 56.346 0.537 RESID 67 (S): CB 65.230 65.230 63.971 1.258 RESID 67 (S): H 9.750 9.750 9.335 0.415 RESID 68 (L): N 126.002 126.002 130.177 -4.175 RESID 68 (L): HA 4.758 4.758 4.467 0.291 RESID 68 (L): C 176.022 176.022 176.325 -0.303 RESID 68 (L): CA 54.379 54.379 55.955 -1.576 RESID 68 (L): CB 43.371 43.371 42.517 0.854 RESID 68 (L): H 8.119 8.119 8.697 -0.578 RESID 69 (D): N 124.828 124.828 125.218 -0.390 RESID 69 (D): HA 4.781 4.781 4.938 -0.157 RESID 69 (D): C 176.396 176.396 176.079 0.317 RESID 69 (D): CA 54.383 54.383 53.306 1.077 RESID 69 (D): CB 41.992 41.992 42.738 -0.746 RESID 69 (D): H 8.572 8.572 8.052 0.520 RESID 70 (T): N 114.913 114.913 114.232 0.681 RESID 70 (T): HA 4.531 4.531 4.519 0.012 RESID 70 (T): C 174.451 174.451 174.778 -0.327 RESID 70 (T): CA 61.742 61.742 61.970 -0.228 RESID 70 (T): CB 69.950 69.950 68.766 1.184 RESID 70 (T): H 8.403 8.403 8.405 -0.002 RESID 71 (E): N 123.605 123.605 122.039 1.566 RESID 71 (E): HA 4.241 4.241 4.074 0.167 RESID 71 (E): C 176.451 176.451 177.122 -0.671 RESID 71 (E): CA 57.207 57.207 59.084 -1.877 RESID 71 (E): CB 30.410 30.410 29.613 0.797 RESID 71 (E): H 8.542 8.542 8.700 -0.158 RESID 72 (E): N 119.641 119.641 116.375 3.266 RESID 72 (E): HA 4.111 4.111 4.421 -0.310 RESID 72 (E): C 175.577 175.577 175.573 0.004 RESID 72 (E): CA 57.097 57.097 56.086 1.011 RESID 72 (E): CB 29.343 29.343 30.124 -0.781 RESID 72 (E): H 8.503 8.503 8.195 0.308 RESID 73 (D): N 117.882 117.882 117.585 0.297 RESID 73 (D): HA 4.571 4.571 4.453 0.118 RESID 73 (D): C 176.077 176.077 175.916 0.161 RESID 73 (D): CA 54.494 54.494 54.853 -0.359 RESID 73 (D): CB 40.938 40.938 39.374 1.564 RESID 73 (D): H 8.228 8.228 8.178 0.050 RESID 74 (I): N 120.809 120.809 113.449 7.360 RESID 74 (I): HA 4.209 4.209 4.365 -0.157 RESID 74 (I): C 175.939 175.939 176.148 -0.209 RESID 74 (I): CA 61.326 61.326 61.311 0.015 RESID 74 (I): CB 38.669 38.669 38.646 0.023 RESID 74 (I): H 8.089 8.089 8.062 0.027 RESID 75 (S): N 119.402 119.402 114.593 4.809 RESID 75 (S): HA 4.652 4.652 4.190 0.462 RESID 75 (S): C 174.313 174.313 174.103 0.210 RESID 75 (S): CA 58.778 58.778 58.856 -0.078 RESID 75 (S): CB 63.860 63.860 62.244 1.616 RESID 75 (S): H 8.449 8.449 8.220 0.229 RESID 76 (S): N 118.644 118.644 115.861 2.783 RESID 76 (S): HA 4.588 4.588 4.627 -0.039 RESID 76 (S): C 173.094 173.094 173.234 -0.140 RESID 76 (S): CA 57.772 57.772 58.743 -0.971 RESID 76 (S): CB 64.461 64.461 64.069 0.392 RESID 76 (S): H 8.280 8.280 7.661 0.619 RESID 77 (L): N 123.896 123.896 115.205 8.691 RESID 77 (L): HA 4.998 4.998 4.996 0.002 RESID 77 (L): C 177.081 177.081 175.180 1.901 RESID 77 (L): CA 55.008 55.008 54.536 0.472 RESID 77 (L): CB 44.021 44.021 45.214 -1.193 RESID 77 (L): H 7.981 7.981 8.195 -0.214 RESID 78 (R): N 123.195 123.195 120.701 2.494 RESID 78 (R): HA 4.959 4.959 4.806 0.153 RESID 78 (R): C 174.994 174.994 174.724 0.270 RESID 78 (R): CA 54.664 54.664 55.160 -0.496 RESID 78 (R): CB 33.280 33.280 32.668 0.612 RESID 78 (R): H 9.013 9.013 8.629 0.384 RESID 79 (L): N 128.388 128.388 127.307 1.081 RESID 79 (L): HA 3.778 3.778 3.744 0.034 RESID 79 (L): C 177.216 177.216 175.690 1.526 RESID 79 (L): CA 56.049 56.049 55.893 0.156 RESID 79 (L): CB 42.285 42.285 41.863 0.422 RESID 79 (L): H 8.807 8.807 8.757 0.050 RESID 80 (L): N 127.521 127.521 126.609 0.912 RESID 80 (L): HA 4.563 4.563 4.688 -0.125 RESID 80 (L): C 176.354 176.354 176.236 0.118 RESID 80 (L): CA 54.161 54.161 54.141 0.020 RESID 80 (L): CB 43.410 43.410 43.661 -0.251 RESID 80 (L): H 8.478 8.478 8.178 0.300 RESID 81 (T): N 121.108 121.108 113.922 7.186 RESID 81 (T): HA 4.391 4.391 4.747 -0.356 RESID 81 (T): C 173.678 173.678 173.704 -0.026 RESID 81 (T): CA 61.112 61.112 61.744 -0.632 RESID 81 (T): CB 68.941 68.941 69.504 -0.563 RESID 81 (T): H 8.735 8.735 8.135 0.600 RESID 82 (L): N 125.276 125.276 123.339 1.937 RESID 82 (L): HA 4.771 4.771 4.942 -0.171 RESID 82 (L): C 177.192 177.192 175.541 1.651 RESID 82 (L): CA 53.414 53.414 53.565 -0.151 RESID 82 (L): CB 44.525 44.525 44.704 -0.179 RESID 82 (L): H 7.985 7.985 8.089 -0.104 RESID 83 (S): N 118.590 118.590 115.621 2.969 RESID 83 (S): HA 4.591 4.591 4.362 0.230 RESID 83 (S): C 174.317 174.317 174.949 -0.632 RESID 83 (S): CA 57.202 57.202 58.549 -1.347 RESID 83 (S): CB 65.345 65.345 63.830 1.515 RESID 83 (S): H 9.214 9.214 8.361 0.853 RESID 84 (D): N 121.149 121.149 120.591 0.558 RESID 84 (D): HA 4.343 4.343 4.529 -0.186 RESID 84 (D): C 178.027 178.027 178.035 -0.008 RESID 84 (D): CA 58.791 58.791 57.161 1.630 RESID 84 (D): CB 41.986 41.986 40.840 1.147 RESID 84 (D): H 9.014 9.014 8.798 0.216 RESID 85 (S): N 111.874 111.874 114.700 -2.826 RESID 85 (S): HA 4.110 4.110 4.262 -0.152 RESID 85 (S): C 177.696 177.696 175.424 2.272 RESID 85 (S): CA 61.560 61.560 60.864 0.696 RESID 85 (S): CB 62.355 62.355 62.921 -0.566 RESID 85 (S): H 8.467 8.467 8.218 0.249 RESID 86 (E): N 122.948 122.948 118.074 4.874 RESID 86 (E): HA 4.077 4.077 4.282 -0.205 RESID 86 (E): C 180.335 180.335 178.430 1.905 RESID 86 (E): CA 59.036 59.036 58.215 0.821 RESID 86 (E): CB 30.819 30.819 29.762 1.057 RESID 86 (E): H 7.660 7.660 8.344 -0.684 RESID 87 (L): N 122.341 122.341 121.161 1.180 RESID 87 (L): HA 3.883 3.883 4.271 -0.388 RESID 87 (L): C 178.818 178.818 177.974 0.844 RESID 87 (L): CA 58.074 58.074 56.960 1.114 RESID 87 (L): CB 42.371 42.371 42.303 0.068 RESID 87 (L): H 8.878 8.878 7.497 1.381 RESID 88 (R): N 115.874 115.874 118.295 -2.421 RESID 88 (R): HA 4.126 4.126 4.019 0.107 RESID 88 (R): C 176.552 176.552 177.473 -0.921 RESID 88 (R): CA 58.720 58.720 57.676 1.044 RESID 88 (R): CB 29.785 29.785 29.591 0.194 RESID 88 (R): H 7.956 7.956 8.393 -0.437 RESID 89 (S): N 112.295 112.295 114.297 -2.002 RESID 89 (S): HA 4.565 4.565 4.301 0.265 RESID 89 (S): C 174.817 174.817 175.610 -0.793 RESID 89 (S): CA 60.043 60.043 60.898 -0.855 RESID 89 (S): CB 63.858 63.858 63.381 0.477 RESID 89 (S): H 7.481 7.481 7.403 0.078 RESID 90 (I): N 116.577 116.577 115.196 1.381 RESID 90 (I): HA 4.438 4.438 4.344 0.094 RESID 90 (I): C 174.636 174.636 175.623 -0.987 RESID 90 (I): CA 62.262 62.262 60.824 1.438 RESID 90 (I): CB 40.609 40.609 38.479 2.130 RESID 90 (I): H 7.372 7.372 7.463 -0.091 RESID 91 (L): N 119.723 119.723 119.365 0.358 RESID 91 (L): HA 4.641 4.641 4.368 0.273 RESID 91 (L): C 175.178 175.178 176.406 -1.228 RESID 91 (L): CA 52.813 52.813 54.157 -1.344 RESID 91 (L): CB 43.673 43.673 43.283 0.390 RESID 91 (L): H 7.900 7.900 7.696 0.204 RESID 92 (N): N 119.687 119.687 117.921 1.766 RESID 92 (N): HA 4.983 4.983 4.871 0.112 RESID 92 (N): C 174.978 174.978 174.298 0.680 RESID 92 (N): CA 51.371 51.371 52.412 -1.041 RESID 92 (N): CB 37.731 37.731 39.508 -1.777 RESID 92 (N): H 8.916 8.916 8.454 0.462 RESID 93 (L): N 121.052 121.052 123.929 -2.877 RESID 93 (L): HA 3.946 3.946 4.444 -0.498 RESID 93 (L): C 177.367 177.367 178.488 -1.121 RESID 93 (L): CA 57.051 57.051 56.024 1.027 RESID 93 (L): CB 42.772 42.772 42.130 0.642 RESID 93 (L): H 8.172 8.172 8.551 -0.379 RESID 94 (G): N 105.340 105.340 106.638 -1.298 RESID 94 (G): C 176.133 176.133 176.083 0.050 RESID 94 (G): CA 47.349 47.349 47.178 0.171 RESID 94 (G): H 8.281 8.281 8.436 -0.155 RESID 95 (T): N 117.040 117.040 117.989 -0.949 RESID 95 (T): HA 4.242 4.242 4.492 -0.250 RESID 95 (T): C 175.349 175.349 175.346 0.003 RESID 95 (T): CA 61.859 61.859 61.629 0.230 RESID 95 (T): CB 68.399 68.399 69.784 -1.385 RESID 95 (T): H 8.419 8.419 8.213 0.206 RESID 96 (F): N 122.590 122.590 121.431 1.159 RESID 96 (F): HA 4.722 4.722 4.344 0.378 RESID 96 (F): C 174.704 174.704 175.534 -0.830 RESID 96 (F): CA 58.599 58.599 59.802 -1.203 RESID 96 (F): CB 39.149 39.149 39.636 -0.487 RESID 96 (F): H 8.517 8.517 8.444 0.073 RESID 97 (S): N 114.201 114.201 112.692 1.509 RESID 97 (S): HA 4.859 4.859 4.742 0.117 RESID 97 (S): C 173.002 173.002 172.783 0.219 RESID 97 (S): CA 57.346 57.346 57.733 -0.387 RESID 97 (S): CB 65.739 65.739 66.436 -0.697 RESID 97 (S): H 9.129 9.129 8.573 0.556 RESID 98 (V): N 120.191 120.191 120.008 0.183 RESID 98 (V): HA 5.519 5.519 4.510 1.010 RESID 98 (V): C 175.574 175.574 174.137 1.437 RESID 98 (V): CA 59.390 59.390 60.799 -1.409 RESID 98 (V): CB 35.426 35.426 35.765 -0.339 RESID 98 (V): H 8.655 8.655 8.567 0.088 RESID 99 (T): N 120.623 120.623 119.929 0.694 RESID 99 (T): HA 4.729 4.729 4.655 0.074 RESID 99 (T): C 172.605 172.605 172.285 0.320 RESID 99 (T): CA 61.114 61.114 61.557 -0.443 RESID 99 (T): CB 71.850 71.850 70.772 1.078 RESID 99 (T): H 8.997 8.997 8.765 0.232 RESID 100 (L): N 127.613 127.613 129.390 -1.777 RESID 100 (L): HA 4.949 4.949 5.000 -0.051 RESID 100 (L): C 176.666 176.666 175.982 0.684 RESID 100 (L): CA 54.689 54.689 53.414 1.275 RESID 100 (L): CB 43.166 43.166 42.684 0.482 RESID 100 (L): H 8.766 8.766 8.539 0.227 RESID 101 (S): N 119.771 119.771 122.927 -3.156 RESID 101 (S): HA 4.749 4.749 4.875 -0.126 RESID 101 (S): C 173.477 173.477 172.869 0.608 RESID 101 (S): CA 57.514 57.514 56.928 0.586 RESID 101 (S): CB 65.024 65.024 65.799 -0.775 RESID 101 (S): H 8.926 8.926 8.980 -0.054 RESID 102 (T): N 117.853 117.853 120.073 -2.220 RESID 102 (T): HA 4.618 4.618 4.838 -0.220 RESID 102 (T): C 174.020 174.020 172.709 1.311 RESID 102 (T): CA 61.991 61.991 61.406 0.585 RESID 102 (T): CB 69.972 69.972 72.049 -2.077 RESID 102 (T): H 8.409 8.409 8.399 0.010 RESID 103 (D): N 125.295 125.295 124.140 1.155 RESID 103 (D): HA 4.708 4.708 4.963 -0.255 RESID 103 (D): C 176.908 176.908 177.541 -0.633 RESID 103 (D): CA 53.559 53.559 52.355 1.204 RESID 103 (D): CB 42.245 42.245 42.755 -0.510 RESID 103 (D): H 8.598 8.598 8.414 0.184 RESID 104 (M): N 122.470 122.470 123.311 -0.841 RESID 104 (M): HA 4.270 4.270 4.200 0.070 RESID 104 (M): C 177.354 177.354 176.612 0.742 RESID 104 (M): CA 57.300 57.300 57.927 -0.627 RESID 104 (M): CB 32.108 32.108 32.650 -0.541 RESID 104 (M): H 8.719 8.719 8.425 0.294 RESID 105 (E): N 118.752 118.752 118.494 0.258 RESID 105 (E): HA 4.236 4.236 4.097 0.139 RESID 105 (E): C 177.172 177.172 177.138 0.034 RESID 105 (E): CA 57.729 57.729 57.603 0.126 RESID 105 (E): CB 29.776 29.776 29.751 0.025 RESID 105 (E): H 8.306 8.306 8.161 0.145 RESID 106 (M): N 116.736 116.736 115.093 1.643 RESID 106 (M): HA 4.329 4.329 4.133 0.196 RESID 106 (M): C 176.319 176.319 175.705 0.614 RESID 106 (M): CA 55.514 55.514 56.351 -0.837 RESID 106 (M): CB 31.566 31.566 31.192 0.374 RESID 106 (M): H 8.206 8.206 8.072 0.134 RESID 107 (K): N 117.661 117.661 119.202 -1.541 RESID 107 (K): HA 4.086 4.086 4.342 -0.256 RESID 107 (K): C 176.049 176.049 176.373 -0.324 RESID 107 (K): CA 57.100 57.100 56.724 0.376 RESID 107 (K): CB 30.890 30.890 32.933 -2.043 RESID 107 (K): H 8.382 8.382 8.162 0.220 RESID 108 (S): N 113.019 113.019 116.301 -3.282 RESID 108 (S): HA 4.566 4.566 4.477 0.089 RESID 108 (S): C 172.969 172.969 172.769 0.200 RESID 108 (S): CA 56.997 56.997 57.903 -0.906 RESID 108 (S): CB 65.035 65.035 64.788 0.247 RESID 108 (S): H 7.892 7.892 7.765 0.127 RESID 109 (V): N 121.915 121.915 121.136 0.779 RESID 109 (V): HA 4.402 4.402 4.571 -0.169 RESID 109 (V): C 174.706 174.706 173.532 1.174 RESID 109 (V): CA 61.974 61.974 60.885 1.089 RESID 109 (V): CB 33.080 33.080 35.635 -2.555 RESID 109 (V): H 7.878 7.878 7.842 0.036 RESID 110 (Y): N 122.247 122.247 117.619 4.628 RESID 110 (Y): HA 4.336 4.336 4.741 -0.405 RESID 110 (Y): C 173.915 173.915 173.694 0.221 RESID 110 (Y): CA 57.263 57.263 55.985 1.278 RESID 110 (Y): CB 43.222 43.222 41.205 2.017 RESID 110 (Y): H 8.317 8.317 8.627 -0.310 RESID 111 (Y): N 117.096 117.096 118.529 -1.433 RESID 111 (Y): HA 4.869 4.869 4.898 -0.029 RESID 111 (Y): C 175.418 175.418 175.312 0.106 RESID 111 (Y): CA 57.183 57.183 56.523 0.660 RESID 111 (Y): CB 38.681 38.681 37.658 1.023 RESID 111 (Y): H 8.690 8.690 8.764 -0.074 RESID 112 (Y): N 120.208 120.208 123.160 -2.952 RESID 112 (Y): HA 4.939 4.939 4.869 0.070 RESID 112 (Y): C 176.674 176.674 176.450 0.224 RESID 112 (Y): CA 57.567 57.567 58.824 -1.257 RESID 112 (Y): CB 39.924 39.924 37.344 2.580 RESID 112 (Y): H 9.374 9.374 9.061 0.313 RESID 113 (I): N 121.490 121.490 125.435 -3.945 RESID 113 (I): HA 4.821 4.821 4.126 0.695 RESID 113 (I): C 176.329 176.329 175.999 0.330 RESID 113 (I): CA 60.039 60.039 61.652 -1.613 RESID 113 (I): CB 36.965 36.965 38.593 -1.628 RESID 113 (I): H 8.076 8.076 7.947 0.129 RESID 114 (N): N 129.212 129.212 125.433 3.779 RESID 114 (N): HA 4.701 4.701 4.621 0.080 RESID 114 (N): C 175.914 175.914 174.648 1.266 RESID 114 (N): CA 55.022 55.022 54.604 0.418 RESID 114 (N): CB 38.549 38.549 38.796 -0.247 RESID 114 (N): H 8.959 8.959 8.217 0.742 RESID 115 (N): N 121.613 121.613 122.533 -0.920 RESID 115 (N): HA 4.869 4.869 5.005 -0.136 RESID 115 (N): C 178.040 178.040 175.943 2.097 RESID 115 (N): CA 52.780 52.780 53.436 -0.656 RESID 115 (N): CB 39.096 39.096 39.547 -0.452 RESID 115 (N): H 8.464 8.464 8.626 -0.162 RESID 116 (C): N 120.777 120.777 116.631 4.146 RESID 116 (C): HA 3.744 3.744 4.007 -0.263 RESID 116 (C): C 174.635 174.635 174.839 -0.204 RESID 116 (C): CA 60.087 60.087 59.769 0.318 RESID 116 (C): CB 27.456 27.456 27.486 -0.030 RESID 116 (C): H 8.256 8.256 7.953 0.303 RESID 117 (D): N 119.926 119.926 121.096 -1.170 RESID 117 (D): HA 4.899 4.899 4.829 0.070 RESID 117 (D): C 176.225 176.225 176.062 0.163 RESID 117 (D): CA 53.410 53.410 54.879 -1.469 RESID 117 (D): CB 40.174 40.174 39.811 0.363 RESID 117 (D): H 8.420 8.420 8.434 -0.014 RESID 118 (T): N 116.185 116.185 115.306 0.879 RESID 118 (T): HA 4.315 4.315 4.290 0.025 RESID 118 (T): C 175.349 175.349 175.539 -0.190 RESID 118 (T): CA 66.029 66.029 67.046 -1.017 RESID 118 (T): CB 69.654 69.654 69.780 -0.126 RESID 118 (T): H 7.712 7.712 7.314 0.398 RESID 119 (D): N 120.938 120.938 121.696 -0.758 RESID 119 (D): HA 4.533 4.533 4.620 -0.087 RESID 119 (D): C 177.991 177.991 177.574 0.417 RESID 119 (D): CA 56.906 56.906 56.967 -0.061 RESID 119 (D): CB 40.937 40.937 40.630 0.307 RESID 119 (D): H 8.730 8.730 8.843 -0.113 RESID 120 (A): N 122.818 122.818 120.214 2.604 RESID 120 (A): HA 4.178 4.178 4.250 -0.072 RESID 120 (A): C 178.787 178.787 178.525 0.262 RESID 120 (A): CA 53.891 53.891 54.031 -0.140 RESID 120 (A): CB 18.471 18.471 18.724 -0.253 RESID 120 (A): H 8.033 8.033 8.647 -0.614 RESID 121 (N): N 116.085 116.085 116.653 -0.568 RESID 121 (N): HA 4.634 4.634 4.786 -0.152 RESID 121 (N): C 176.235 176.235 177.488 -1.253 RESID 121 (N): CA 54.496 54.496 54.627 -0.131 RESID 121 (N): CB 38.889 38.889 39.691 -0.802 RESID 121 (N): H 8.128 8.128 7.947 0.181 RESID 122 (V): N 117.803 117.803 118.006 -0.203 RESID 122 (V): HA 3.962 3.962 3.969 -0.007 RESID 122 (V): C 176.973 176.973 177.317 -0.344 RESID 122 (V): CA 63.916 63.916 64.012 -0.096 RESID 122 (V): CB 32.895 32.895 32.025 0.870 RESID 122 (V): H 8.262 8.262 8.378 -0.116 RESID 123 (G): N 110.472 110.472 105.984 4.488 RESID 123 (G): C 174.107 174.107 174.595 -0.488 RESID 123 (G): CA 45.401 45.401 45.704 -0.303 RESID 123 (G): H 8.172 8.172 7.900 0.272 RESID 124 (S): N 113.065 113.065 120.088 -7.023 RESID 124 (S): HA 4.529 4.529 4.274 0.255 RESID 124 (S): C 174.664 174.664 174.598 0.066 RESID 124 (S): CA 58.981 58.981 59.447 -0.466 RESID 124 (S): CB 64.492 64.492 64.390 0.102 RESID 124 (S): H 8.139 8.139 8.452 -0.313 RESID 125 (D): N 121.312 121.312 122.125 -0.813 RESID 125 (D): HA 4.707 4.707 4.420 0.287 RESID 125 (D): C 177.029 177.029 176.009 1.020 RESID 125 (D): CA 54.232 54.232 54.913 -0.681 RESID 125 (D): CB 40.878 40.878 39.465 1.413 RESID 125 (D): H 8.146 8.146 8.602 -0.456 RESID 126 (V): N 123.444 123.444 115.935 7.509 RESID 126 (V): HA 3.826 3.826 3.754 0.072 RESID 126 (V): C 177.304 177.304 177.140 0.164 RESID 126 (V): CA 65.899 65.899 64.097 1.802 RESID 126 (V): CB 32.222 32.222 31.634 0.588 RESID 126 (V): H 8.474 8.474 8.222 0.252 RESID 127 (E): N 120.874 120.874 118.980 1.894 RESID 127 (E): HA 3.933 3.933 4.105 -0.172 RESID 127 (E): CA 58.660 58.660 58.300 0.360 RESID 127 (E): CB 29.080 29.080 29.680 -0.600 RESID 127 (E): H 8.504 8.504 8.181 0.323 RESID 128 (H): HA 4.749 4.749 4.961 -0.212 RESID 128 (H): C 174.898 174.898 174.909 -0.011 RESID 128 (H): CA 56.448 56.448 53.896 2.552 RESID 128 (H): CB 29.045 29.045 28.649 0.396 RESID 129 (Y): N 122.615 122.615 122.988 -0.373 RESID 129 (Y): HA 4.000 4.000 4.305 -0.305 RESID 129 (Y): C 178.544 178.544 176.385 2.159 RESID 129 (Y): CA 62.108 62.108 62.468 -0.360 RESID 129 (Y): CB 39.542 39.542 38.710 0.832 RESID 129 (Y): H 8.118 8.118 8.106 0.012 RESID 130 (L): N 116.037 116.037 118.362 -2.325 RESID 130 (L): HA 4.349 4.349 4.305 0.044 RESID 130 (L): C 179.368 179.368 179.235 0.133 RESID 130 (L): CA 58.816 58.816 57.915 0.901 RESID 130 (L): CB 41.369 41.369 41.081 0.288 RESID 130 (L): H 9.092 9.092 8.515 0.577 RESID 131 (T): N 113.629 113.629 109.282 4.347 RESID 131 (T): HA 4.007 4.007 4.180 -0.173 RESID 131 (T): C 177.255 177.255 176.227 1.028 RESID 131 (T): CA 66.505 66.505 65.116 1.389 RESID 131 (T): CB 68.052 68.052 68.980 -0.928 RESID 131 (T): H 8.129 8.129 8.046 0.083 RESID 132 (R): N 124.720 124.720 121.755 2.965 RESID 132 (R): HA 4.116 4.116 4.253 -0.137 RESID 132 (R): C 178.921 178.921 177.225 1.696 RESID 132 (R): CA 60.037 60.037 57.447 2.590 RESID 132 (R): CB 30.274 30.274 30.017 0.257 RESID 132 (R): H 8.187 8.187 8.175 0.012 RESID 133 (W): N 120.307 120.307 120.677 -0.370 RESID 133 (W): HA 4.227 4.227 4.412 -0.185 RESID 133 (W): C 177.823 177.823 177.017 0.806 RESID 133 (W): CA 62.470 62.470 60.646 1.824 RESID 133 (W): CB 28.755 28.755 29.968 -1.213 RESID 133 (W): H 9.167 9.167 8.153 1.014 RESID 134 (I): N 117.595 117.595 120.542 -2.947 RESID 134 (I): HA 3.583 3.583 3.190 0.393 RESID 134 (I): C 176.333 176.333 177.073 -0.740 RESID 134 (I): CA 60.708 60.708 63.661 -2.953 RESID 134 (I): CB 37.133 37.133 37.829 -0.696 RESID 134 (I): H 9.000 9.000 7.749 1.251 RESID 135 (S): N 116.548 116.548 112.736 3.812 RESID 135 (S): HA 3.931 3.931 3.781 0.150 RESID 135 (S): C 174.339 174.339 174.966 -0.627 RESID 135 (S): CA 62.535 62.535 59.176 3.359 RESID 135 (S): CB 62.820 62.820 62.093 0.727 RESID 135 (S): H 7.592 7.592 7.541 0.051 RESID 136 (L): N 119.693 119.693 120.215 -0.522 RESID 136 (L): HA 4.197 4.197 4.354 -0.157 RESID 136 (L): C 178.376 178.376 177.046 1.330 RESID 136 (L): CA 57.116 57.116 56.747 0.369 RESID 136 (L): CB 42.988 42.988 42.571 0.417 RESID 136 (L): H 7.247 7.247 7.310 -0.063 RESID 137 (Y): N 116.295 116.295 115.480 0.815 RESID 137 (Y): HA 3.644 3.644 4.088 -0.444 RESID 137 (Y): C 178.142 178.142 177.236 0.906 RESID 137 (Y): CA 61.396 61.396 57.568 3.828 RESID 137 (Y): CB 37.907 37.907 38.161 -0.254 RESID 137 (Y): H 8.057 8.057 7.672 0.385 RESID 138 (I): N 117.755 117.755 121.685 -3.930 RESID 138 (I): HA 3.818 3.818 2.948 0.870 RESID 138 (I): C 176.943 176.943 177.273 -0.330 RESID 138 (I): CA 61.684 61.684 62.554 -0.870 RESID 138 (I): CB 36.768 36.768 36.510 0.258 RESID 138 (I): H 8.371 8.371 7.402 0.969 RESID 139 (R): N 118.103 118.103 118.773 -0.670 RESID 139 (R): HA 4.075 4.075 4.066 0.009 RESID 139 (R): C 176.776 176.776 178.235 -1.459 RESID 139 (R): CA 57.529 57.529 58.824 -1.295 RESID 139 (R): CB 29.841 29.841 29.717 0.124 RESID 139 (R): H 6.762 6.762 7.766 -1.004 RESID 140 (I): N 117.603 117.603 117.965 -0.362 RESID 140 (I): HA 3.771 3.771 3.831 -0.060 RESID 140 (I): C 176.448 176.448 176.524 -0.076 RESID 140 (I): CA 63.370 63.370 64.077 -0.707 RESID 140 (I): CB 38.819 38.819 37.661 1.158 RESID 140 (I): H 7.056 7.056 8.209 -1.153 RESID 141 (F): N 114.969 114.969 116.817 -1.848 RESID 141 (F): HA 4.394 4.394 4.569 -0.175 RESID 141 (F): C 175.503 175.503 174.736 0.767 RESID 141 (F): CA 58.126 58.126 59.338 -1.212 RESID 141 (F): CB 40.438 40.438 41.542 -1.105 RESID 141 (F): H 7.287 7.287 8.000 -0.713 RESID 142 (D): N 116.492 116.492 119.105 -2.613 RESID 142 (D): HA 4.745 4.745 4.944 -0.199 RESID 142 (D): C 175.131 175.131 175.300 -0.169 RESID 142 (D): CA 54.013 54.013 53.753 0.260 RESID 142 (D): CB 42.996 42.996 42.551 0.445 RESID 142 (D): H 7.697 7.697 8.184 -0.487 RESID 143 (L): N 126.435 126.435 126.068 0.367 RESID 143 (L): HA 4.186 4.186 4.301 -0.115 RESID 143 (L): C 177.297 177.297 176.730 0.567 RESID 143 (L): CA 56.940 56.940 55.614 1.326 RESID 143 (L): CB 42.609 42.609 41.961 0.648 RESID 143 (L): H 8.790 8.790 8.796 -0.006 RESID 144 (N): N 114.711 114.711 116.079 -1.368 RESID 144 (N): HA 4.823 4.823 4.784 0.039 RESID 144 (N): C 174.879 174.879 174.888 -0.009 RESID 144 (N): CA 53.151 53.151 54.146 -0.995 RESID 144 (N): CB 39.695 39.695 40.964 -1.269 RESID 144 (N): H 8.569 8.569 8.626 -0.057 RESID 145 (F): N 121.472 121.472 122.524 -1.052 RESID 145 (F): HA 4.509 4.509 4.605 -0.096 RESID 145 (F): C 173.397 173.397 173.422 -0.025 RESID 145 (F): CA 57.895 57.895 56.239 1.656 RESID 145 (F): CB 38.987 38.987 39.328 -0.341 RESID 145 (F): H 7.214 7.214 8.254 -1.040 RESID 146 (V): N 128.813 128.813 124.912 3.901 RESID 146 (V): HA 4.072 4.072 4.351 -0.279 RESID 146 (V): CA 58.698 58.698 57.658 1.040 RESID 146 (V): CB 33.469 33.469 30.683 2.786 RESID 146 (V): H 7.666 7.666 8.212 -0.546 N HA C CA CB H RESID 2 (L): -0.348 0.016 -0.836 -1.564 1.213 1.037 RESID 3 (T): 0.877 -0.300 -1.910 -0.176 0.498 0.616 RESID 4 (L): 1.658 -0.099 ----- 0.905 -0.219 0.099 RESID 5 (P): ----- -0.043 2.154 1.337 -0.046 ----- RESID 6 (E): 0.478 -0.191 1.105 0.808 0.023 -0.819 RESID 7 (Y): 2.719 -0.557 -0.626 1.833 -1.619 0.575 RESID 8 (N): -0.745 0.348 1.176 0.061 0.576 0.164 RESID 9 (E): 0.990 -0.039 0.783 -0.024 0.295 -0.486 RESID 10 (Q): 0.018 -0.134 1.151 1.912 1.011 -0.248 RESID 11 (I): 2.104 0.097 ----- -2.519 -1.129 0.530 RESID 12 (P): ----- -0.294 1.840 1.831 0.360 ----- RESID 13 (N): -2.538 -0.158 1.086 0.738 -0.453 -0.337 RESID 14 (V): 0.139 -0.143 -0.382 0.116 -0.423 -0.114 RESID 15 (R): 2.477 -0.329 0.471 0.947 0.334 1.068 RESID 16 (S): -2.428 -0.103 0.315 0.915 -0.197 0.365 RESID 17 (L): 2.088 -0.017 0.222 0.836 1.547 0.026 RESID 18 (L): -4.436 -0.051 -0.420 0.061 0.779 0.339 RESID 19 (T): 1.647 -0.007 -0.279 0.749 0.741 -0.246 RESID 20 (K): -1.130 0.152 -0.161 0.040 -0.381 -0.648 RESID 21 (W): 1.599 0.974 0.139 -1.889 1.083 0.436 RESID 22 (A): 3.892 0.077 0.098 1.021 0.204 1.306 RESID 23 (K): -3.946 -0.021 -0.454 -0.320 1.141 -2.389 RESID 24 (V): -0.034 -0.369 0.210 0.723 0.443 0.236 RESID 25 (E): -1.010 -0.013 0.077 0.768 -0.394 0.171 RESID 26 (R): -2.756 -0.091 -0.645 1.208 0.236 -0.087 RESID 27 (I): -1.505 0.285 -0.725 0.564 1.930 0.161 RESID 28 (Q): -2.430 -0.021 0.346 0.062 -0.207 0.688 RESID 29 (D): 4.031 0.021 0.795 2.858 -2.522 0.194 RESID 30 (V): 3.363 0.131 0.615 -0.205 0.294 -0.070 RESID 31 (Q): -1.106 -0.134 1.162 0.673 0.026 -0.067 RESID 32 (D): -0.312 0.458 2.234 0.542 1.357 0.697 RESID 33 (G): 3.673 ----- -0.707 1.511 ----- 0.265 RESID 34 (L): 0.084 0.257 0.400 -1.346 2.267 0.438 RESID 35 (Q): -0.008 -0.268 0.583 0.096 -0.061 0.141 RESID 36 (L): 0.780 0.349 -1.861 2.908 1.749 1.717 RESID 37 (D): 1.573 0.534 -0.057 -0.395 0.672 0.468 RESID 38 (V): 1.862 0.491 -1.271 -1.486 2.144 1.005 RESID 39 (R): 4.889 -0.006 -1.417 -0.327 -0.413 1.101 RESID 40 (L): 6.349 -0.032 -0.498 0.842 1.290 -0.556 RESID 41 (K): -3.398 0.206 ----- -0.955 0.836 0.968 RESID 42 (T): ----- -0.246 0.740 1.184 -0.370 ----- RESID 43 (D): -2.342 -0.148 1.662 -0.771 0.536 -0.364 RESID 44 (T): -0.396 0.455 -1.228 1.561 0.201 -0.637 RESID 45 (L): 4.203 -0.053 0.062 -0.031 -0.321 0.943 RESID 46 (L): 0.041 0.066 -1.808 -0.206 1.727 0.668 RESID 47 (E): 3.362 0.418 -0.756 -1.171 0.715 0.978 RESID 48 (L): 2.322 0.610 -0.607 0.593 0.956 1.545 RESID 49 (H): 3.420 -0.102 -0.355 2.036 2.315 0.890 RESID 50 (I): -2.289 0.677 1.026 0.616 0.695 0.323 RESID 51 (Y): 0.570 0.181 -2.241 0.046 0.478 1.322 RESID 52 (Y): -6.355 -0.331 -0.199 -1.159 0.661 -0.497 RESID 53 (D): 0.201 -0.053 0.259 0.963 0.695 -0.786 RESID 54 (H): 0.895 -0.323 0.425 1.721 2.031 -0.282 RESID 55 (V): 1.291 -0.138 1.293 1.136 -0.757 0.813 RESID 56 (Y): 0.713 -0.503 -0.591 1.456 0.018 0.425 RESID 57 (H): -0.085 -0.420 -0.732 -0.866 -1.525 -0.090 RESID 58 (V): -5.445 0.093 ----- -2.340 0.370 -0.993 RESID 59 (P): ----- 0.287 -0.793 -0.272 -1.740 ----- RESID 60 (S): 1.726 0.213 ----- 1.821 1.994 0.966 RESID 61 (I): ----- 1.269 2.100 -1.109 0.309 ----- RESID 62 (K): -2.873 0.778 0.126 -1.565 0.519 0.565 RESID 63 (F): -6.502 0.932 -0.439 1.268 -0.029 1.770 RESID 64 (R): -2.357 -0.040 -0.818 1.098 1.450 0.886 RESID 65 (L): -1.308 0.929 -2.887 -1.560 3.659 0.285 RESID 66 (W): -0.897 0.125 0.439 -1.749 -0.664 0.847 RESID 67 (S): -0.040 0.208 0.187 0.537 1.258 0.415 RESID 68 (L): -4.175 0.291 -0.303 -1.576 0.854 -0.578 RESID 69 (D): -0.390 -0.157 0.317 1.077 -0.746 0.520 RESID 70 (T): 0.681 0.012 -0.327 -0.228 1.184 -0.002 RESID 71 (E): 1.566 0.167 -0.671 -1.877 0.797 -0.158 RESID 72 (E): 3.266 -0.310 0.004 1.011 -0.781 0.308 RESID 73 (D): 0.297 0.118 0.161 -0.359 1.564 0.050 RESID 74 (I): 7.360 -0.157 -0.209 0.015 0.023 0.027 RESID 75 (S): 4.809 0.462 0.210 -0.078 1.616 0.229 RESID 76 (S): 2.783 -0.039 -0.140 -0.971 0.392 0.619 RESID 77 (L): 8.691 0.002 1.901 0.472 -1.193 -0.214 RESID 78 (R): 2.494 0.153 0.270 -0.496 0.612 0.384 RESID 79 (L): 1.081 0.034 1.526 0.156 0.422 0.050 RESID 80 (L): 0.912 -0.125 0.118 0.020 -0.251 0.300 RESID 81 (T): 7.186 -0.356 -0.026 -0.632 -0.563 0.600 RESID 82 (L): 1.937 -0.171 1.651 -0.151 -0.179 -0.104 RESID 83 (S): 2.969 0.230 -0.632 -1.347 1.515 0.853 RESID 84 (D): 0.558 -0.186 -0.008 1.630 1.147 0.216 RESID 85 (S): -2.826 -0.152 2.272 0.696 -0.566 0.249 RESID 86 (E): 4.874 -0.205 1.905 0.821 1.057 -0.684 RESID 87 (L): 1.180 -0.388 0.844 1.114 0.068 1.381 RESID 88 (R): -2.421 0.107 -0.921 1.044 0.194 -0.437 RESID 89 (S): -2.002 0.265 -0.793 -0.855 0.477 0.078 RESID 90 (I): 1.381 0.094 -0.987 1.438 2.130 -0.091 RESID 91 (L): 0.358 0.273 -1.228 -1.344 0.390 0.204 RESID 92 (N): 1.766 0.112 0.680 -1.041 -1.777 0.462 RESID 93 (L): -2.877 -0.498 -1.121 1.027 0.642 -0.379 RESID 94 (G): -1.298 ----- 0.050 0.171 ----- -0.155 RESID 95 (T): -0.949 -0.250 0.003 0.230 -1.385 0.206 RESID 96 (F): 1.159 0.378 -0.830 -1.203 -0.487 0.073 RESID 97 (S): 1.509 0.117 0.219 -0.387 -0.697 0.556 RESID 98 (V): 0.183 1.010 1.437 -1.409 -0.339 0.088 RESID 99 (T): 0.694 0.074 0.320 -0.443 1.078 0.232 RESID 100 (L): -1.777 -0.051 0.684 1.275 0.482 0.227 RESID 101 (S): -3.156 -0.126 0.608 0.586 -0.775 -0.054 RESID 102 (T): -2.220 -0.220 1.311 0.585 -2.077 0.010 RESID 103 (D): 1.155 -0.255 -0.633 1.204 -0.510 0.184 RESID 104 (M): -0.841 0.070 0.742 -0.627 -0.541 0.294 RESID 105 (E): 0.258 0.139 0.034 0.126 0.025 0.145 RESID 106 (M): 1.643 0.196 0.614 -0.837 0.374 0.134 RESID 107 (K): -1.541 -0.256 -0.324 0.376 -2.043 0.220 RESID 108 (S): -3.282 0.089 0.200 -0.906 0.247 0.127 RESID 109 (V): 0.779 -0.169 1.174 1.089 -2.555 0.036 RESID 110 (Y): 4.628 -0.405 0.221 1.278 2.017 -0.310 RESID 111 (Y): -1.433 -0.029 0.106 0.660 1.023 -0.074 RESID 112 (Y): -2.952 0.070 0.224 -1.257 2.580 0.313 RESID 113 (I): -3.945 0.695 0.330 -1.613 -1.628 0.129 RESID 114 (N): 3.779 0.080 1.266 0.418 -0.247 0.742 RESID 115 (N): -0.920 -0.136 2.097 -0.656 -0.452 -0.162 RESID 116 (C): 4.146 -0.263 -0.204 0.318 -0.030 0.303 RESID 117 (D): -1.170 0.070 0.163 -1.469 0.363 -0.014 RESID 118 (T): 0.879 0.025 -0.190 -1.017 -0.126 0.398 RESID 119 (D): -0.758 -0.087 0.417 -0.061 0.307 -0.113 RESID 120 (A): 2.604 -0.072 0.262 -0.140 -0.253 -0.614 RESID 121 (N): -0.568 -0.152 -1.253 -0.131 -0.802 0.181 RESID 122 (V): -0.203 -0.007 -0.344 -0.096 0.870 -0.116 RESID 123 (G): 4.488 ----- -0.488 -0.303 ----- 0.272 RESID 124 (S): -7.023 0.255 0.066 -0.466 0.102 -0.313 RESID 125 (D): -0.813 0.287 1.020 -0.681 1.413 -0.456 RESID 126 (V): 7.509 0.072 0.164 1.802 0.588 0.252 RESID 127 (E): 1.894 -0.172 ----- 0.360 -0.600 0.323 RESID 128 (H): ----- -0.212 -0.011 2.552 0.396 ----- RESID 129 (Y): -0.373 -0.305 2.159 -0.360 0.832 0.012 RESID 130 (L): -2.325 0.044 0.133 0.901 0.288 0.577 RESID 131 (T): 4.347 -0.173 1.028 1.389 -0.928 0.083 RESID 132 (R): 2.965 -0.137 1.696 2.590 0.257 0.012 RESID 133 (W): -0.370 -0.185 0.806 1.824 -1.213 1.014 RESID 134 (I): -2.947 0.393 -0.740 -2.953 -0.696 1.251 RESID 135 (S): 3.812 0.150 -0.627 3.359 0.727 0.051 RESID 136 (L): -0.522 -0.157 1.330 0.369 0.417 -0.063 RESID 137 (Y): 0.815 -0.444 0.906 3.828 -0.254 0.385 RESID 138 (I): -3.930 0.870 -0.330 -0.870 0.258 0.969 RESID 139 (R): -0.670 0.009 -1.459 -1.295 0.124 -1.004 RESID 140 (I): -0.362 -0.060 -0.076 -0.707 1.158 -1.153 RESID 141 (F): -1.848 -0.175 0.767 -1.212 -1.105 -0.713 RESID 142 (D): -2.613 -0.199 -0.169 0.260 0.445 -0.487 RESID 143 (L): 0.367 -0.115 0.567 1.326 0.648 -0.006 RESID 144 (N): -1.368 0.039 -0.009 -0.995 -1.269 -0.057 RESID 145 (F): -1.052 -0.096 -0.025 1.656 -0.341 -1.040 RESID 146 (V): 3.901 -0.279 ----- 1.040 2.786 -0.546 DATA CS_STAT_INFO N RMS: 2.840 ppm Count: 140 Average Difference: -0.373 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 149 Average Difference: -0.040 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.963 ppm Count: 139 Average Difference: -0.133 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 1.221 ppm Count: 146 Average Difference: -0.182 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.086 ppm Count: 143 Average Difference: -0.268 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 140 Average Difference: -0.178 +/- 0.599 ppm